============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 76 rings ring int. center anis. iso. PHE 6 1.000 -10.587 61.533 -64.869 -99.200 -91.000 TRP 10 1.040 -14.130 56.901 -63.200 -99.200 -91.000 TRP6 10 1.020 -13.143 56.287 -65.251 -99.200 -91.000 HIS 21 0.900 -29.695 52.881 -69.240 -99.200 -91.000 HIS 25 0.900 -36.890 54.992 -54.529 -99.200 -91.000 PHE 47 1.000 -29.364 58.871 -58.844 -99.200 -91.000 HIS 49 0.900 -30.108 61.323 -52.670 -99.200 -91.000 HIS 50 0.900 -34.869 55.243 -49.909 -99.200 -91.000 HIS 52 0.900 -29.964 49.653 -42.310 -99.200 -91.000 PHE 53 1.000 -27.360 50.477 -38.588 -99.200 -91.000 HIS 60 0.900 -31.706 41.000 -47.833 -99.200 -91.000 TYR 87 0.840 -22.575 36.154 -53.364 -99.200 -91.000 PHE 126 1.000 -21.292 40.527 -55.018 -99.200 -91.000 HIS 129 0.900 -25.282 33.296 -57.132 -99.200 -91.000 HIS 132 0.900 -25.702 42.009 -68.597 -99.200 -91.000 TRP 147 1.040 -14.916 51.783 -72.582 -99.200 -91.000 TRP6 147 1.020 -14.620 51.564 -70.257 -99.200 -91.000 HIS 154 0.900 -23.713 45.420 -73.410 -99.200 -91.000 HIS 160 0.900 -36.262 39.838 -69.849 -99.200 -91.000 HIS 165 0.900 -19.310 43.429 -58.624 -99.200 -91.000 PHE 170 1.000 -14.002 56.062 -57.932 -99.200 -91.000 TYR 175 0.840 -12.284 62.200 -48.252 -99.200 -91.000 TRP 183 1.040 -12.447 62.153 -69.711 -99.200 -91.000 TRP6 183 1.020 -13.904 61.330 -68.040 -99.200 -91.000 TRP 190 1.040 -25.632 61.347 -72.395 -99.200 -91.000 TRP6 190 1.020 -24.672 61.390 -70.225 -99.200 -91.000 TRP 191 1.040 -22.219 66.109 -69.358 -99.200 -91.000 TRP6 191 1.020 -22.211 64.946 -67.284 -99.200 -91.000 TRP 197 1.040 -22.396 57.882 -76.037 -99.200 -91.000 TRP6 197 1.020 -21.908 60.180 -76.282 -99.200 -91.000 TRP 212 1.040 -54.617 29.909 -76.721 -99.200 -91.000 TRP6 212 1.020 -54.562 28.730 -74.669 -99.200 -91.000 PHE 213 1.000 -57.156 30.736 -82.083 -99.200 -91.000 PHE 214 1.000 -54.699 19.966 -80.536 -99.200 -91.000 TRP 215 1.040 -51.969 22.107 -77.330 -99.200 -91.000 TRP6 215 1.020 -51.760 19.966 -76.328 -99.200 -91.000 TRP 238 1.040 -56.481 33.268 -70.405 -99.200 -91.000 TRP6 238 1.020 -55.090 31.394 -70.087 -99.200 -91.000 TRP 244 1.040 -58.847 24.606 -69.298 -99.200 -91.000 TRP6 244 1.020 -56.897 25.026 -70.559 -99.200 -91.000 TRP 264 1.040 -58.169 22.127 -52.917 -99.200 -91.000 TRP6 264 1.020 -57.517 21.567 -55.112 -99.200 -91.000 TRP 295 1.040 -51.519 17.512 -59.323 -99.200 -91.000 TRP6 295 1.020 -51.463 19.197 -61.001 -99.200 -91.000 TYR 304 0.840 -46.364 22.264 -65.599 -99.200 -91.000 TRP 305 1.040 -47.894 24.870 -72.998 -99.200 -91.000 TRP6 305 1.020 -49.233 26.290 -74.328 -99.200 -91.000 HIS 318 0.900 -36.082 18.745 -64.125 -99.200 -91.000 HIS 319 0.900 -44.321 18.041 -65.277 -99.200 -91.000 TRP 331 1.040 -48.269 33.595 -72.966 -99.200 -91.000 TRP6 331 1.020 -49.987 32.068 -72.437 -99.200 -91.000 HIS 335 0.900 -50.339 32.845 -76.374 -99.200 -91.000 TRP 343 1.040 -61.374 20.316 -67.123 -99.200 -91.000 TRP6 343 1.020 -60.217 18.662 -66.030 -99.200 -91.000 PHE 365 1.000 -54.059 35.655 -29.507 -99.200 -91.000 HIS 372 0.900 -59.366 30.505 -41.845 -99.200 -91.000 TYR 377 0.840 -57.381 40.439 -38.141 -99.200 -91.000 PHE 385 1.000 -41.742 41.231 -47.299 -99.200 -91.000 TYR 405 0.840 -54.549 43.849 -49.892 -99.200 -91.000 TYR 408 0.840 -45.726 44.141 -53.524 -99.200 -91.000 TYR 445 0.840 -30.169 35.590 -40.673 -99.200 -91.000 PHE 473 1.000 -35.763 23.841 -39.473 -99.200 -91.000 PHE 486 1.000 -26.846 20.093 -31.876 -99.200 -91.000 TYR 487 0.840 -32.310 19.402 -37.009 -99.200 -91.000 HIS 494 0.900 -41.492 37.379 -24.725 -99.200 -91.000 PHE 495 1.000 -38.823 39.448 -31.432 -99.200 -91.000 HIS 497 0.900 -36.705 45.804 -22.354 -99.200 -91.000 PHE 502 1.000 -33.427 50.009 -33.389 -99.200 -91.000 TYR 506 0.840 -44.002 44.608 -27.804 -99.200 -91.000 HIS 507 0.900 -50.301 48.149 -28.695 -99.200 -91.000 TRP 512 1.040 -58.689 35.298 -32.029 -99.200 -91.000 TRP6 512 1.020 -57.010 35.252 -33.678 -99.200 -91.000 PHE 519 1.000 -53.666 43.345 -37.181 -99.200 -91.000 TRP 523 1.040 -54.513 49.110 -40.186 -99.200 -91.000 TRP6 523 1.020 -52.561 48.122 -41.110 -99.200 -91.000 HIS 553 0.900 -57.816 10.144 -43.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hwxR1 MET 1 HA -0.04 0.01 0.19 -0.75 4.52 3.93 3hwxR1 MET 1 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.12 3hwxR1 MET 1 HB3 -0.02 -0.00 -0.00 -0.04 2.03 1.96 3hwxR1 MET 1 HG2 -0.03 0.02 0.02 -0.04 2.63 2.60 3hwxR1 MET 1 HG3 -0.03 0.02 0.03 -0.04 2.56 2.54 3hwxR1 MET 1 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.06 3hwxR1 SER 2 H -0.01 0.10 0.06 -0.55 8.46 8.06 3hwxR1 SER 2 HA -0.00 0.07 0.50 -0.75 4.49 4.31 3hwxR1 SER 2 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 3hwxR1 SER 2 HB3 0.01 -0.07 0.21 -0.04 3.93 4.05 3hwxR1 VAL 3 H -0.01 0.30 0.33 -0.55 8.24 8.31 3hwxR1 VAL 3 HA 0.03 0.05 0.36 -0.75 4.13 3.82 3hwxR1 VAL 3 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 3hwxR1 VAL 3 HG13 -0.01 0.04 -0.06 -0.04 0.97 0.89 3hwxR1 VAL 3 HG23 -0.02 0.03 0.14 -0.04 0.95 1.05 3hwxR1 SER 4 H -0.00 0.06 -0.11 -0.55 8.46 7.86 3hwxR1 SER 4 HA -0.04 0.15 0.22 -0.75 4.49 4.06 3hwxR1 SER 4 HB2 0.01 -0.06 0.03 -0.04 3.95 3.89 3hwxR1 SER 4 HB3 0.01 -0.07 -0.06 -0.04 3.93 3.76 3hwxR1 ALA 5 H 0.02 0.05 -0.23 -0.55 8.40 7.70 3hwxR1 ALA 5 HA 0.03 0.08 0.28 -0.75 4.34 3.98 3hwxR1 ALA 5 HB3 0.05 0.00 0.12 -0.04 1.41 1.54 3hwxR1 PHE 6 H 0.14 0.44 -0.07 -0.55 8.34 8.30 3hwxR1 PHE 6 HA -0.04 -0.10 0.49 -0.75 4.62 4.23 3hwxR1 PHE 6 HB2 -0.13 -0.05 0.01 -0.04 3.15 2.94 3hwxR1 PHE 6 HB3 -0.14 0.14 0.02 -0.04 3.06 3.04 3hwxR1 PHE 6 HD2 -0.27 -0.00 -0.08 -0.04 7.28 6.88 3hwxR1 PHE 6 HE2 -1.42 -0.01 -0.30 -0.04 7.38 5.60 3hwxR1 PHE 6 HZ -1.15 0.18 -0.21 -0.04 7.32 6.10 3hwxR1 ASN 7 H -0.00 0.82 -0.03 -0.55 8.53 8.78 3hwxR1 ASN 7 HA -0.12 0.00 0.42 -0.75 4.76 4.30 3hwxR1 ASN 7 HB2 -0.08 0.22 0.22 -0.04 2.88 3.21 3hwxR1 ASN 7 HB3 -0.18 -0.10 0.04 -0.04 2.79 2.51 3hwxR1 ASN 7 HD21 0.01 0.30 0.10 -0.04 7.03 7.40 3hwxR1 ASN 7 HD22 -0.06 0.03 0.09 -0.04 7.74 7.76 3hwxR1 ARG 8 H -0.04 0.43 -0.18 -0.55 8.46 8.13 3hwxR1 ARG 8 HA -0.03 0.04 0.54 -0.75 4.34 4.14 3hwxR1 ARG 8 HB2 0.02 0.11 0.14 -0.04 1.90 2.13 3hwxR1 ARG 8 HB3 0.02 -0.01 0.00 -0.04 1.80 1.77 3hwxR1 ARG 8 HG2 -0.05 -0.00 0.00 -0.04 1.67 1.58 3hwxR1 ARG 8 HG3 -0.07 0.05 -0.03 -0.04 1.67 1.57 3hwxR1 ARG 8 HD2 -0.03 -0.03 -0.14 -0.04 3.22 2.97 3hwxR1 ARG 8 HD3 -0.00 -0.07 -0.15 -0.04 3.22 2.95 3hwxR1 ARG 9 H 0.06 0.39 -0.00 -0.55 8.46 8.35 3hwxR1 ARG 9 HA 0.19 0.05 0.21 -0.75 4.34 4.03 3hwxR1 ARG 9 HB2 0.34 0.03 -0.00 -0.04 1.90 2.23 3hwxR1 ARG 9 HB3 0.36 0.01 -0.02 -0.04 1.80 2.10 3hwxR1 ARG 9 HG2 0.14 0.33 0.14 -0.04 1.67 2.24 3hwxR1 ARG 9 HG3 0.27 -0.25 -0.04 -0.04 1.67 1.61 3hwxR1 ARG 9 HD2 0.13 0.04 -0.12 -0.04 3.22 3.22 3hwxR1 ARG 9 HD3 0.08 0.06 -0.07 -0.04 3.22 3.25 3hwxR1 TRP 10 H -0.05 0.53 -0.12 -0.55 7.97 7.78 3hwxR1 TRP 10 HA 0.30 -0.01 0.51 -0.75 4.62 4.66 3hwxR1 TRP 10 HB2 -0.95 -0.01 0.09 -0.04 3.23 2.32 3hwxR1 TRP 10 HB3 -0.14 0.20 0.14 -0.04 3.23 3.39 3hwxR1 TRP 10 HD1 0.36 0.03 -0.13 -0.04 7.22 7.43 3hwxR1 TRP 10 HE1 -0.18 0.06 -0.03 -0.04 10.20 10.01 3hwxR1 TRP 10 HE3 -0.23 -0.02 -0.04 -0.04 7.59 7.26 3hwxR1 TRP 10 HZ2 0.11 0.11 -0.07 -0.04 7.44 7.55 3hwxR1 TRP 10 HZ3 0.43 0.15 0.01 -0.04 7.13 7.68 3hwxR1 TRP 10 HH2 0.23 -0.01 -0.08 -0.04 7.19 7.30 3hwxR1 ALA 11 H 0.29 0.46 -0.22 -0.55 8.40 8.38 3hwxR1 ALA 11 HA 0.33 -0.03 0.20 -0.75 4.34 4.09 3hwxR1 ALA 11 HB3 0.06 0.01 0.00 -0.04 1.41 1.44 3hwxR1 ALA 12 H 0.18 0.68 0.03 -0.55 8.40 8.74 3hwxR1 ALA 12 HA 0.22 -0.00 0.31 -0.75 4.34 4.11 3hwxR1 ALA 12 HB3 0.22 -0.01 0.03 -0.04 1.41 1.62 3hwxR1 VAL 13 H 0.28 0.48 -0.47 -0.55 8.24 7.98 3hwxR1 VAL 13 HA 0.27 0.02 0.68 -0.75 4.13 4.35 3hwxR1 VAL 13 HB -0.02 0.09 0.21 -0.04 2.12 2.36 3hwxR1 VAL 13 HG13 -0.32 -0.02 -0.11 -0.04 0.97 0.47 3hwxR1 VAL 13 HG23 0.27 0.05 0.03 -0.04 0.95 1.25 3hwxR1 ILE 14 H -0.07 0.42 0.06 -0.55 8.25 8.12 3hwxR1 ILE 14 HA -0.07 -0.05 0.30 -0.75 4.18 3.59 3hwxR1 ILE 14 HB 0.08 0.07 0.11 -0.04 1.89 2.11 3hwxR1 ILE 14 HG12 -0.19 -0.05 0.01 -0.04 1.49 1.21 3hwxR1 ILE 14 HG13 -0.22 0.16 0.07 -0.04 1.21 1.19 3hwxR1 ILE 14 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 3hwxR1 ILE 14 HD13 0.17 -0.03 -0.07 -0.04 0.88 0.91 3hwxR1 LEU 15 H 0.14 0.52 -0.15 -0.55 8.37 8.33 3hwxR1 LEU 15 HA 0.18 -0.01 0.34 -0.75 4.35 4.11 3hwxR1 LEU 15 HB2 0.22 0.01 -0.10 -0.04 1.64 1.73 3hwxR1 LEU 15 HB3 0.38 0.04 -0.12 -0.04 1.64 1.90 3hwxR1 LEU 15 HG 0.11 -0.07 -0.09 -0.04 1.64 1.54 3hwxR1 LEU 15 HD13 0.12 0.01 -0.07 -0.04 0.93 0.94 3hwxR1 LEU 15 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 3hwxR1 GLU 16 H 0.22 0.51 -0.14 -0.55 8.60 8.65 3hwxR1 GLU 16 HA 0.09 0.04 0.54 -0.75 4.29 4.20 3hwxR1 GLU 16 HB2 0.30 -0.01 0.13 -0.04 2.09 2.46 3hwxR1 GLU 16 HB3 0.20 0.06 0.18 -0.04 1.99 2.39 3hwxR1 GLU 16 HG2 -0.41 -0.06 -0.06 -0.04 2.34 1.77 3hwxR1 GLU 16 HG3 -0.37 0.00 -0.26 -0.04 2.34 1.67 3hwxR1 ALA 17 H 0.18 0.55 -0.04 -0.55 8.40 8.55 3hwxR1 ALA 17 HA 0.37 -0.00 0.40 -0.75 4.34 4.36 3hwxR1 ALA 17 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 3hwxR1 LEU 18 H 0.17 0.35 -0.44 -0.55 8.37 7.91 3hwxR1 LEU 18 HA 0.20 0.01 0.30 -0.75 4.35 4.10 3hwxR1 LEU 18 HB2 0.30 0.22 0.07 -0.04 1.64 2.18 3hwxR1 LEU 18 HB3 0.20 -0.04 -0.02 -0.04 1.64 1.73 3hwxR1 LEU 18 HG 0.10 0.18 -0.03 -0.04 1.64 1.86 3hwxR1 LEU 18 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 3hwxR1 LEU 18 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 3hwxR1 THR 19 H 0.11 0.36 -0.28 -0.55 8.28 7.92 3hwxR1 THR 19 HA -0.05 0.08 0.38 -0.75 4.39 4.06 3hwxR1 THR 19 HB -0.10 0.48 0.22 -0.04 4.32 4.88 3hwxR1 THR 19 HG23 -0.20 -0.02 -0.10 -0.04 1.22 0.85 3hwxR1 ARG 20 H 0.01 0.43 -0.53 -0.55 8.46 7.82 3hwxR1 ARG 20 HA -0.16 0.22 0.64 -0.75 4.34 4.28 3hwxR1 ARG 20 HB2 -0.24 -0.04 -0.07 -0.04 1.90 1.50 3hwxR1 ARG 20 HB3 -0.19 -0.12 -0.21 -0.04 1.80 1.24 3hwxR1 ARG 20 HG2 -0.06 0.06 -0.12 -0.04 1.67 1.51 3hwxR1 ARG 20 HG3 0.03 0.01 -0.30 -0.04 1.67 1.37 3hwxR1 ARG 20 HD2 -0.36 -0.11 -0.74 -0.04 3.22 1.97 3hwxR1 ARG 20 HD3 -0.25 0.08 -0.45 -0.04 3.22 2.55 3hwxR1 HIS 21 H 0.06 0.52 -0.35 -0.55 8.41 8.10 3hwxR1 HIS 21 HA 0.00 0.19 0.87 -0.75 4.63 4.94 3hwxR1 HIS 21 HB2 0.03 -0.00 0.08 -0.04 3.26 3.32 3hwxR1 HIS 21 HB3 0.01 0.01 0.15 -0.04 3.20 3.34 3hwxR1 HIS 21 HD2 0.04 0.19 -0.16 -0.04 6.97 6.99 3hwxR1 HIS 21 HE1 0.01 -0.02 0.09 -0.04 7.75 7.79 3hwxR1 GLY 22 H 0.01 0.25 -0.08 -0.55 8.43 8.07 3hwxR1 GLY 22 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 3hwxR1 GLY 22 HA3 0.04 0.11 0.56 -0.51 4.01 4.20 3hwxR1 VAL 23 H 0.12 0.17 -0.24 -0.55 8.24 7.74 3hwxR1 VAL 23 HA 0.13 0.38 0.63 -0.75 4.13 4.51 3hwxR1 VAL 23 HB 0.32 -0.05 -0.12 -0.04 2.12 2.22 3hwxR1 VAL 23 HG13 0.16 -0.04 -0.20 -0.04 0.97 0.86 3hwxR1 VAL 23 HG23 0.12 0.00 -0.13 -0.04 0.95 0.90 3hwxR1 ARG 24 H 0.14 0.08 0.32 -0.55 8.46 8.44 3hwxR1 ARG 24 HA 0.02 0.26 0.67 -0.75 4.34 4.54 3hwxR1 ARG 24 HB2 0.03 0.15 0.05 -0.04 1.90 2.09 3hwxR1 ARG 24 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.74 3hwxR1 ARG 24 HG2 -0.07 0.06 0.04 -0.04 1.67 1.66 3hwxR1 ARG 24 HG3 -0.05 -0.02 0.01 -0.04 1.67 1.57 3hwxR1 ARG 24 HD2 -0.18 -0.02 -0.03 -0.04 3.22 2.95 3hwxR1 ARG 24 HD3 -0.43 -0.05 -0.21 -0.04 3.22 2.48 3hwxR1 HIS 25 H 0.21 0.06 0.25 -0.55 8.41 8.38 3hwxR1 HIS 25 HA 0.03 0.28 1.00 -0.75 4.63 5.18 3hwxR1 HIS 25 HB2 0.07 -0.07 0.08 -0.04 3.26 3.30 3hwxR1 HIS 25 HB3 0.19 0.01 -0.01 -0.04 3.20 3.35 3hwxR1 HIS 25 HD2 0.04 -0.00 0.00 -0.04 6.97 6.97 3hwxR1 HIS 25 HE1 0.16 0.06 -0.08 -0.04 7.75 7.84 3hwxR1 ILE 26 H 0.01 0.67 0.32 -0.55 8.25 8.70 3hwxR1 ILE 26 HA -0.06 0.20 0.89 -0.75 4.18 4.46 3hwxR1 ILE 26 HB -0.67 0.07 -0.30 -0.04 1.89 0.95 3hwxR1 ILE 26 HG12 -0.13 -0.06 -0.31 -0.04 1.49 0.95 3hwxR1 ILE 26 HG13 -0.21 -0.08 -0.13 -0.04 1.21 0.75 3hwxR1 ILE 26 HG23 -0.18 0.00 -0.22 -0.04 0.93 0.49 3hwxR1 ILE 26 HD13 -0.51 0.01 -0.17 -0.04 0.88 0.16 3hwxR1 CYS 27 H 0.01 0.65 0.30 -0.55 8.50 8.91 3hwxR1 CYS 27 HA 0.12 0.33 1.08 -0.75 4.58 5.35 3hwxR1 CYS 27 HB2 0.03 0.05 0.19 -0.04 2.97 3.20 3hwxR1 CYS 27 HB3 0.05 -0.11 -0.05 -0.04 2.97 2.82 3hwxR1 ILE 28 H 0.09 0.62 0.38 -0.55 8.25 8.79 3hwxR1 ILE 28 HA 0.05 0.21 0.89 -0.75 4.18 4.58 3hwxR1 ILE 28 HB 0.08 0.07 -0.02 -0.04 1.89 1.98 3hwxR1 ILE 28 HG12 0.03 -0.02 -0.19 -0.04 1.49 1.27 3hwxR1 ILE 28 HG13 0.03 -0.05 -0.64 -0.04 1.21 0.51 3hwxR1 ILE 28 HG23 0.05 -0.02 -0.31 -0.04 0.93 0.61 3hwxR1 ILE 28 HD13 0.08 0.02 -0.21 -0.04 0.88 0.72 3hwxR1 ALA 29 H 0.06 0.61 0.34 -0.55 8.40 8.86 3hwxR1 ALA 29 HA 0.07 0.17 0.91 -0.75 4.34 4.73 3hwxR1 ALA 29 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 3hwxR1 PRO 30 HA 0.06 0.06 0.26 -0.51 4.44 4.31 3hwxR1 PRO 30 HB2 0.05 -0.02 -0.04 -0.04 2.28 2.24 3hwxR1 PRO 30 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 3hwxR1 PRO 30 HG2 0.07 0.01 0.06 -0.04 2.03 2.13 3hwxR1 PRO 30 HG3 0.09 0.03 0.06 -0.04 2.03 2.17 3hwxR1 PRO 30 HD2 0.08 0.15 0.20 -0.04 3.68 4.06 3hwxR1 PRO 30 HD3 0.09 0.14 0.10 -0.04 3.65 3.94 3hwxR1 GLY 31 H 0.06 0.24 0.17 -0.55 8.43 8.35 3hwxR1 GLY 31 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 3hwxR1 GLY 31 HA3 0.05 0.08 0.57 -0.51 4.01 4.20 3hwxR1 SER 32 H 0.06 0.14 0.19 -0.55 8.46 8.30 3hwxR1 SER 32 HA 0.14 0.25 0.87 -0.75 4.49 5.00 3hwxR1 SER 32 HB2 0.10 0.04 0.11 -0.04 3.95 4.15 3hwxR1 SER 32 HB3 0.09 -0.01 0.15 -0.04 3.93 4.12 3hwxR1 ARG 33 H 0.05 0.10 0.15 -0.55 8.46 8.22 3hwxR1 ARG 33 HA 0.01 0.13 0.37 -0.75 4.34 4.09 3hwxR1 ARG 33 HB2 0.05 0.01 0.14 -0.04 1.90 2.05 3hwxR1 ARG 33 HB3 0.06 -0.15 0.06 -0.04 1.80 1.73 3hwxR1 ARG 33 HG2 0.07 -0.06 -0.24 -0.04 1.67 1.40 3hwxR1 ARG 33 HG3 0.12 0.04 -0.02 -0.04 1.67 1.77 3hwxR1 ARG 33 HD2 0.08 0.31 0.12 -0.04 3.22 3.69 3hwxR1 ARG 33 HD3 0.08 -0.02 0.11 -0.04 3.22 3.34 3hwxR1 SER 34 H 0.03 -0.06 -1.03 -0.55 8.46 6.85 3hwxR1 SER 34 HA 0.05 0.21 0.60 -0.75 4.49 4.59 3hwxR1 SER 34 HB2 0.04 0.05 -0.20 -0.04 3.95 3.80 3hwxR1 SER 34 HB3 0.06 0.08 -0.35 -0.04 3.93 3.68 3hwxR1 THR 35 H -0.04 0.36 -0.18 -0.55 8.28 7.88 3hwxR1 THR 35 HA -0.03 -0.01 0.40 -0.75 4.39 3.99 3hwxR1 THR 35 HB -0.30 0.10 0.13 -0.04 4.32 4.22 3hwxR1 THR 35 HG23 -0.38 0.00 -0.17 -0.04 1.22 0.63 3hwxR1 LEU 36 H -0.34 0.13 -0.41 -0.55 8.37 7.21 3hwxR1 LEU 36 HA -0.23 0.03 0.29 -0.75 4.35 3.69 3hwxR1 LEU 36 HB2 -1.17 0.02 0.04 -0.04 1.64 0.49 3hwxR1 LEU 36 HB3 -0.59 0.07 -0.08 -0.04 1.64 1.01 3hwxR1 LEU 36 HG -0.62 0.05 -0.15 -0.04 1.64 0.87 3hwxR1 LEU 36 HD13 -0.24 -0.01 -0.09 -0.04 0.93 0.55 3hwxR1 LEU 36 HD23 -0.58 -0.01 -0.01 -0.04 0.89 0.25 3hwxR1 LEU 37 H -0.13 0.32 -0.07 -0.55 8.37 7.94 3hwxR1 LEU 37 HA 0.05 0.07 0.39 -0.75 4.35 4.10 3hwxR1 LEU 37 HB2 0.06 0.01 0.04 -0.04 1.64 1.71 3hwxR1 LEU 37 HB3 0.08 0.03 -0.02 -0.04 1.64 1.69 3hwxR1 LEU 37 HG 0.22 -0.06 -0.01 -0.04 1.64 1.76 3hwxR1 LEU 37 HD13 0.20 0.01 -0.09 -0.04 0.93 1.00 3hwxR1 LEU 37 HD23 0.25 0.01 -0.06 -0.04 0.89 1.05 3hwxR1 THR 38 H -0.01 0.41 -0.24 -0.55 8.28 7.89 3hwxR1 THR 38 HA 0.03 0.10 0.38 -0.75 4.39 4.14 3hwxR1 THR 38 HB 0.01 0.01 -0.06 -0.04 4.32 4.23 3hwxR1 THR 38 HG23 0.02 0.00 -0.19 -0.04 1.22 1.01 3hwxR1 LEU 39 H -0.00 0.33 0.03 -0.55 8.37 8.18 3hwxR1 LEU 39 HA 0.01 -0.00 0.41 -0.75 4.35 4.02 3hwxR1 LEU 39 HB2 -0.03 0.18 0.13 -0.04 1.64 1.88 3hwxR1 LEU 39 HB3 0.01 0.04 -0.12 -0.04 1.64 1.52 3hwxR1 LEU 39 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 3hwxR1 LEU 39 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 3hwxR1 LEU 39 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 3hwxR1 ALA 40 H 0.02 0.45 -0.29 -0.55 8.40 8.03 3hwxR1 ALA 40 HA 0.09 -0.03 0.26 -0.75 4.34 3.90 3hwxR1 ALA 40 HB3 0.10 0.03 -0.02 -0.04 1.41 1.48 3hwxR1 ALA 41 H 0.07 0.40 -0.42 -0.55 8.40 7.91 3hwxR1 ALA 41 HA 0.25 0.01 0.28 -0.75 4.34 4.12 3hwxR1 ALA 41 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 3hwxR1 ALA 42 H 0.05 0.67 0.03 -0.55 8.40 8.60 3hwxR1 ALA 42 HA -0.29 0.05 0.37 -0.75 4.34 3.71 3hwxR1 ALA 42 HB3 -0.09 -0.04 0.01 -0.04 1.41 1.24 3hwxR1 GLU 43 H 0.08 0.55 -0.23 -0.55 8.60 8.44 3hwxR1 GLU 43 HA 0.04 0.03 0.41 -0.75 4.29 4.02 3hwxR1 GLU 43 HB2 0.06 0.14 0.02 -0.04 2.09 2.26 3hwxR1 GLU 43 HB3 0.05 -0.08 0.07 -0.04 1.99 1.99 3hwxR1 GLU 43 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 3hwxR1 GLU 43 HG3 0.02 -0.03 -0.07 -0.04 2.34 2.22 3hwxR1 ASN 44 H 0.22 0.31 -0.57 -0.55 8.53 7.94 3hwxR1 ASN 44 HA 0.07 0.05 0.84 -0.75 4.76 4.97 3hwxR1 ASN 44 HB2 0.20 0.06 0.02 -0.04 2.88 3.12 3hwxR1 ASN 44 HB3 0.35 0.10 0.13 -0.04 2.79 3.33 3hwxR1 ASN 44 HD21 -0.07 0.04 -0.05 -0.04 7.03 6.91 3hwxR1 ASN 44 HD22 0.15 -0.02 -0.15 -0.04 7.74 7.68 3hwxR1 SER 45 H -0.00 0.15 0.12 -0.55 8.46 8.19 3hwxR1 SER 45 HA 0.08 0.25 0.43 -0.75 4.49 4.49 3hwxR1 SER 45 HB2 0.02 0.01 0.14 -0.04 3.95 4.07 3hwxR1 SER 45 HB3 0.03 0.01 0.04 -0.04 3.93 3.96 3hwxR1 ALA 46 H -0.23 0.02 -0.46 -0.55 8.40 7.18 3hwxR1 ALA 46 HA -0.19 0.15 0.87 -0.75 4.34 4.42 3hwxR1 ALA 46 HB3 -0.44 0.01 0.06 -0.04 1.41 1.00 3hwxR1 PHE 47 H -0.12 0.26 -0.11 -0.55 8.34 7.81 3hwxR1 PHE 47 HA -0.19 0.45 0.90 -0.75 4.62 5.02 3hwxR1 PHE 47 HB2 -0.31 0.11 0.01 -0.04 3.15 2.92 3hwxR1 PHE 47 HB3 -0.38 -0.07 -0.18 -0.04 3.06 2.38 3hwxR1 PHE 47 HD2 0.00 0.18 -0.23 -0.04 7.28 7.19 3hwxR1 PHE 47 HE2 0.04 -0.01 -0.20 -0.04 7.38 7.16 3hwxR1 PHE 47 HZ 0.04 0.14 -0.05 -0.04 7.32 7.41 3hwxR1 ILE 48 H -0.15 0.77 0.40 -0.55 8.25 8.73 3hwxR1 ILE 48 HA -0.23 0.10 0.80 -0.75 4.18 4.10 3hwxR1 ILE 48 HB -0.44 -0.04 0.14 -0.04 1.89 1.52 3hwxR1 ILE 48 HG12 -0.12 -0.02 0.02 -0.04 1.49 1.33 3hwxR1 ILE 48 HG13 -0.19 0.08 -0.10 -0.04 1.21 0.95 3hwxR1 ILE 48 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 3hwxR1 ILE 48 HD13 -0.25 -0.01 -0.03 -0.04 0.88 0.56 3hwxR1 HIS 49 H -0.10 0.17 0.09 -0.55 8.41 8.02 3hwxR1 HIS 49 HA -0.08 0.24 0.69 -0.75 4.63 4.73 3hwxR1 HIS 49 HB2 -0.03 -0.05 0.03 -0.04 3.26 3.18 3hwxR1 HIS 49 HB3 -0.01 -0.06 -0.10 -0.04 3.20 2.99 3hwxR1 HIS 49 HD2 0.01 -0.09 -0.26 -0.04 6.97 6.59 3hwxR1 HIS 49 HE1 0.07 0.07 0.04 -0.04 7.75 7.89 3hwxR1 HIS 50 H 0.10 0.58 0.38 -0.55 8.41 8.93 3hwxR1 HIS 50 HA 0.08 0.16 0.93 -0.75 4.63 5.05 3hwxR1 HIS 50 HB2 0.04 -0.06 0.12 -0.04 3.26 3.31 3hwxR1 HIS 50 HB3 0.02 -0.02 -0.01 -0.04 3.20 3.14 3hwxR1 HIS 50 HD2 0.11 -0.00 -0.13 -0.04 6.97 6.90 3hwxR1 HIS 50 HE1 0.10 0.04 -0.11 -0.04 7.75 7.74 3hwxR1 THR 51 H 0.14 0.23 0.17 -0.55 8.28 8.27 3hwxR1 THR 51 HA 0.12 0.36 1.10 -0.75 4.39 5.21 3hwxR1 THR 51 HB 0.11 -0.03 0.05 -0.04 4.32 4.41 3hwxR1 THR 51 HG23 0.08 0.01 -0.13 -0.04 1.22 1.13 3hwxR1 HIS 52 H 0.12 0.48 0.20 -0.55 8.41 8.66 3hwxR1 HIS 52 HA -0.03 0.09 0.45 -0.75 4.63 4.38 3hwxR1 HIS 52 HB2 -0.08 0.19 -0.15 -0.04 3.26 3.19 3hwxR1 HIS 52 HB3 -0.10 -0.02 -0.08 -0.04 3.20 2.96 3hwxR1 HIS 52 HD2 -0.28 0.15 0.13 -0.04 6.97 6.92 3hwxR1 HIS 52 HE1 -0.36 -0.08 -0.12 -0.04 7.75 7.16 3hwxR1 PHE 53 H -0.78 0.16 0.13 -0.55 8.34 7.30 3hwxR1 PHE 53 HA -0.07 0.16 0.35 -0.75 4.62 4.31 3hwxR1 PHE 53 HB2 -0.06 0.00 0.08 -0.04 3.15 3.13 3hwxR1 PHE 53 HB3 -0.04 0.06 0.09 -0.04 3.06 3.13 3hwxR1 PHE 53 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.13 3hwxR1 PHE 53 HE2 0.10 0.02 0.02 -0.04 7.38 7.47 3hwxR1 PHE 53 HZ 0.16 0.05 0.07 -0.04 7.32 7.55 3hwxR1 ASP 54 H -1.46 0.08 -0.12 -0.55 8.40 6.35 3hwxR1 ASP 54 HA -0.04 0.16 0.77 -0.75 4.63 4.77 3hwxR1 ASP 54 HB2 -0.28 0.09 0.05 -0.04 2.71 2.53 3hwxR1 ASP 54 HB3 -0.37 -0.03 0.11 -0.04 2.70 2.36 3hwxR1 GLU 55 H 0.02 0.21 0.16 -0.55 8.60 8.45 3hwxR1 GLU 55 HA 0.03 0.18 0.20 -0.75 4.29 3.94 3hwxR1 GLU 55 HB2 0.05 -0.05 0.13 -0.04 2.09 2.18 3hwxR1 GLU 55 HB3 0.06 0.13 -0.05 -0.04 1.99 2.08 3hwxR1 GLU 55 HG2 0.06 0.05 -0.02 -0.04 2.34 2.38 3hwxR1 GLU 55 HG3 0.04 0.06 -0.05 -0.04 2.34 2.35 3hwxR1 ARG 56 H 0.06 -0.01 -0.14 -0.55 8.46 7.81 3hwxR1 ARG 56 HA 0.09 0.55 0.40 -0.75 4.34 4.63 3hwxR1 ARG 56 HB2 0.10 0.02 0.15 -0.04 1.90 2.13 3hwxR1 ARG 56 HB3 0.09 -0.10 0.10 -0.04 1.80 1.85 3hwxR1 ARG 56 HG2 0.19 -0.08 -0.15 -0.04 1.67 1.59 3hwxR1 ARG 56 HG3 0.15 0.12 0.11 -0.04 1.67 2.01 3hwxR1 ARG 56 HD2 0.09 -0.05 -0.01 -0.04 3.22 3.20 3hwxR1 ARG 56 HD3 0.13 0.02 0.04 -0.04 3.22 3.37 3hwxR1 GLY 57 H 0.07 -0.02 -0.22 -0.55 8.43 7.71 3hwxR1 GLY 57 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 3hwxR1 GLY 57 HA3 0.12 0.05 0.21 -0.51 4.01 3.87 3hwxR1 LEU 58 H 0.10 0.58 -0.19 -0.55 8.37 8.31 3hwxR1 LEU 58 HA 0.04 0.05 0.28 -0.75 4.35 3.96 3hwxR1 LEU 58 HB2 0.08 0.07 -0.05 -0.04 1.64 1.70 3hwxR1 LEU 58 HB3 0.05 0.03 -0.03 -0.04 1.64 1.65 3hwxR1 LEU 58 HG 0.04 -0.01 -0.21 -0.04 1.64 1.42 3hwxR1 LEU 58 HD13 0.08 0.03 -0.24 -0.04 0.93 0.76 3hwxR1 LEU 58 HD23 0.04 0.03 -0.26 -0.04 0.89 0.66 3hwxR1 GLY 59 H 0.04 0.40 -0.57 -0.55 8.43 7.75 3hwxR1 GLY 59 HA2 -0.04 0.09 0.38 -0.51 4.01 3.93 3hwxR1 GLY 59 HA3 -0.07 0.08 0.29 -0.51 4.01 3.80 3hwxR1 HIS 60 H 0.10 0.34 -0.21 -0.55 8.41 8.09 3hwxR1 HIS 60 HA -0.06 -0.00 0.36 -0.75 4.63 4.17 3hwxR1 HIS 60 HB2 -0.06 0.06 0.09 -0.04 3.26 3.31 3hwxR1 HIS 60 HB3 -0.08 0.04 -0.08 -0.04 3.20 3.04 3hwxR1 HIS 60 HD2 -0.03 0.04 -0.05 -0.04 6.97 6.88 3hwxR1 HIS 60 HE1 -0.05 -0.01 -0.08 -0.04 7.75 7.56 3hwxR1 LEU 61 H -0.01 0.55 -0.20 -0.55 8.37 8.17 3hwxR1 LEU 61 HA -0.14 0.14 0.56 -0.75 4.35 4.16 3hwxR1 LEU 61 HB2 -0.13 -0.09 0.02 -0.04 1.64 1.40 3hwxR1 LEU 61 HB3 -0.07 0.15 0.09 -0.04 1.64 1.77 3hwxR1 LEU 61 HG -0.20 0.06 -0.27 -0.04 1.64 1.19 3hwxR1 LEU 61 HD13 -0.29 -0.02 -0.04 -0.04 0.93 0.54 3hwxR1 LEU 61 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 3hwxR1 ALA 62 H -0.06 0.47 -0.34 -0.55 8.40 7.93 3hwxR1 ALA 62 HA -0.08 0.06 0.16 -0.75 4.34 3.72 3hwxR1 ALA 62 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.34 3hwxR1 LEU 63 H -0.08 0.48 -0.12 -0.55 8.37 8.10 3hwxR1 LEU 63 HA -0.06 0.03 0.31 -0.75 4.35 3.88 3hwxR1 LEU 63 HB2 -0.13 0.04 0.11 -0.04 1.64 1.62 3hwxR1 LEU 63 HB3 -0.04 0.15 0.14 -0.04 1.64 1.84 3hwxR1 LEU 63 HG -0.00 0.04 -0.19 -0.04 1.64 1.45 3hwxR1 LEU 63 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.84 3hwxR1 LEU 63 HD23 -0.01 -0.05 -0.02 -0.04 0.89 0.77 3hwxR1 GLY 64 H -0.08 0.54 -0.18 -0.55 8.43 8.16 3hwxR1 GLY 64 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.73 3hwxR1 GLY 64 HA3 -0.14 0.14 0.29 -0.51 4.01 3.79 3hwxR1 LEU 65 H -0.17 0.50 -0.14 -0.55 8.37 8.00 3hwxR1 LEU 65 HA -0.23 0.16 0.52 -0.75 4.35 4.05 3hwxR1 LEU 65 HB2 -0.21 0.10 0.07 -0.04 1.64 1.56 3hwxR1 LEU 65 HB3 -0.45 -0.02 0.05 -0.04 1.64 1.18 3hwxR1 LEU 65 HG -0.31 0.10 0.07 -0.04 1.64 1.45 3hwxR1 LEU 65 HD13 -0.44 -0.03 -0.13 -0.04 0.93 0.29 3hwxR1 LEU 65 HD23 -0.47 0.11 0.01 -0.04 0.89 0.50 3hwxR1 ALA 66 H -0.09 0.48 -0.24 -0.55 8.40 8.01 3hwxR1 ALA 66 HA -0.03 0.17 0.49 -0.75 4.34 4.21 3hwxR1 ALA 66 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 3hwxR1 LYS 67 H -0.07 0.33 -0.25 -0.55 8.42 7.87 3hwxR1 LYS 67 HA 0.01 -0.02 0.34 -0.75 4.32 3.89 3hwxR1 LYS 67 HB2 0.00 0.02 0.07 -0.04 1.87 1.93 3hwxR1 LYS 67 HB3 -0.07 0.13 0.15 -0.04 1.79 1.96 3hwxR1 LYS 67 HG2 0.15 0.05 -0.08 -0.04 1.46 1.55 3hwxR1 LYS 67 HG3 0.09 -0.06 0.05 -0.04 1.46 1.50 3hwxR1 LYS 67 HD2 0.18 0.02 -0.03 -0.04 1.69 1.81 3hwxR1 LYS 67 HD3 0.23 -0.12 0.09 -0.04 1.68 1.84 3hwxR1 LYS 67 HE2 0.08 0.06 -0.15 -0.04 2.99 2.94 3hwxR1 LYS 67 HE3 0.26 -0.14 -0.19 -0.04 2.99 2.88 3hwxR1 VAL 68 H -0.16 0.38 -0.14 -0.55 8.24 7.77 3hwxR1 VAL 68 HA -0.24 0.04 0.55 -0.75 4.13 3.73 3hwxR1 VAL 68 HB -0.23 0.09 0.22 -0.04 2.12 2.15 3hwxR1 VAL 68 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.65 3hwxR1 VAL 68 HG23 -0.86 0.04 0.07 -0.04 0.95 0.16 3hwxR1 SER 69 H -0.07 0.44 -0.02 -0.55 8.46 8.26 3hwxR1 SER 69 HA -0.00 0.06 0.32 -0.75 4.49 4.11 3hwxR1 SER 69 HB2 0.04 -0.01 0.10 -0.04 3.95 4.04 3hwxR1 SER 69 HB3 -0.00 0.02 0.17 -0.04 3.93 4.07 3hwxR1 LYS 70 H -0.01 0.37 -0.24 -0.55 8.42 8.00 3hwxR1 LYS 70 HA 0.01 0.07 0.33 -0.75 4.32 3.97 3hwxR1 LYS 70 HB2 0.01 0.14 0.18 -0.04 1.87 2.16 3hwxR1 LYS 70 HB3 0.01 -0.08 0.20 -0.04 1.79 1.88 3hwxR1 LYS 70 HG2 0.03 0.14 -0.32 -0.04 1.46 1.27 3hwxR1 LYS 70 HG3 0.03 -0.03 -0.15 -0.04 1.46 1.27 3hwxR1 LYS 70 HD2 0.02 -0.10 0.04 -0.04 1.69 1.61 3hwxR1 LYS 70 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 3hwxR1 LYS 70 HE2 0.05 -0.09 0.04 -0.04 2.99 2.95 3hwxR1 LYS 70 HE3 0.04 -0.16 0.03 -0.04 2.99 2.87 3hwxR1 GLN 71 H 0.02 -0.05 -0.52 -0.55 8.47 7.38 3hwxR1 GLN 71 HA 0.03 0.21 0.85 -0.75 4.36 4.69 3hwxR1 GLN 71 HB2 0.07 -0.12 -0.07 -0.04 2.15 1.99 3hwxR1 GLN 71 HB3 0.05 0.25 0.16 -0.04 2.02 2.44 3hwxR1 GLN 71 HG2 0.03 0.01 0.02 -0.04 2.40 2.42 3hwxR1 GLN 71 HG3 0.04 0.01 -0.13 -0.04 2.39 2.27 3hwxR1 GLN 71 HE21 0.04 -0.04 0.03 -0.04 6.97 6.96 3hwxR1 GLN 71 HE22 0.03 -0.00 0.03 -0.04 7.69 7.71 3hwxR1 PRO 72 HA 0.02 0.18 0.76 -0.51 4.44 4.90 3hwxR1 PRO 72 HB2 0.04 -0.09 -0.13 -0.04 2.28 2.06 3hwxR1 PRO 72 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 3hwxR1 PRO 72 HG2 0.08 -0.10 -0.17 -0.04 2.03 1.79 3hwxR1 PRO 72 HG3 0.07 0.21 0.05 -0.04 2.03 2.32 3hwxR1 PRO 72 HD2 0.05 0.11 0.23 -0.04 3.68 4.02 3hwxR1 PRO 72 HD3 0.03 0.15 0.16 -0.04 3.65 3.94 3hwxR1 VAL 73 H 0.02 0.41 0.31 -0.55 8.24 8.43 3hwxR1 VAL 73 HA 0.08 0.20 0.96 -0.75 4.13 4.61 3hwxR1 VAL 73 HB -0.01 -0.08 0.03 -0.04 2.12 2.02 3hwxR1 VAL 73 HG13 0.04 0.00 -0.17 -0.04 0.97 0.80 3hwxR1 VAL 73 HG23 0.01 0.03 -0.21 -0.04 0.95 0.73 3hwxR1 ALA 74 H 0.02 0.68 0.36 -0.55 8.40 8.92 3hwxR1 ALA 74 HA 0.00 0.25 0.88 -0.75 4.34 4.71 3hwxR1 ALA 74 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 3hwxR1 VAL 75 H 0.01 0.77 0.50 -0.55 8.24 8.97 3hwxR1 VAL 75 HA 0.01 0.29 0.98 -0.75 4.13 4.65 3hwxR1 VAL 75 HB 0.02 -0.08 0.05 -0.04 2.12 2.07 3hwxR1 VAL 75 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.74 3hwxR1 VAL 75 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 3hwxR1 ILE 76 H 0.03 0.93 0.47 -0.55 8.25 9.12 3hwxR1 ILE 76 HA 0.06 0.35 0.97 -0.75 4.18 4.80 3hwxR1 ILE 76 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 3hwxR1 ILE 76 HG12 0.06 0.02 0.06 -0.04 1.49 1.58 3hwxR1 ILE 76 HG13 0.01 0.09 -0.24 -0.04 1.21 1.03 3hwxR1 ILE 76 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.68 3hwxR1 ILE 76 HD13 0.00 -0.03 -0.26 -0.04 0.88 0.56 3hwxR1 VAL 77 H 0.08 0.51 0.26 -0.55 8.24 8.54 3hwxR1 VAL 77 HA 0.06 0.18 0.81 -0.75 4.13 4.43 3hwxR1 VAL 77 HB 0.07 -0.09 0.04 -0.04 2.12 2.10 3hwxR1 VAL 77 HG13 0.07 0.02 -0.26 -0.04 0.97 0.76 3hwxR1 VAL 77 HG23 0.10 0.07 -0.28 -0.04 0.95 0.80 3hwxR1 THR 78 H 0.06 0.19 0.10 -0.55 8.28 8.08 3hwxR1 THR 78 HA 0.07 0.08 0.67 -0.75 4.39 4.46 3hwxR1 THR 78 HB 0.06 0.03 0.11 -0.04 4.32 4.48 3hwxR1 THR 78 HG23 0.05 0.10 -0.01 -0.04 1.22 1.32 3hwxR1 SER 79 H 0.06 -0.02 0.05 -0.55 8.46 8.00 3hwxR1 SER 79 HA 0.05 0.21 0.47 -0.75 4.49 4.46 3hwxR1 SER 79 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 3hwxR1 SER 79 HB3 0.05 0.04 -0.10 -0.04 3.93 3.88 3hwxR1 GLY 80 H 0.02 0.16 0.17 -0.55 8.43 8.23 3hwxR1 GLY 80 HA2 0.02 0.04 0.26 -0.51 4.01 3.81 3hwxR1 GLY 80 HA3 0.03 0.13 0.72 -0.51 4.01 4.39 3hwxR1 THR 81 H 0.03 0.19 0.14 -0.55 8.28 8.09 3hwxR1 THR 81 HA 0.03 0.06 0.31 -0.75 4.39 4.03 3hwxR1 THR 81 HB 0.05 0.04 0.03 -0.04 4.32 4.40 3hwxR1 THR 81 HG23 0.03 0.02 0.06 -0.04 1.22 1.28 3hwxR1 ALA 82 H 0.05 0.08 -0.33 -0.55 8.40 7.65 3hwxR1 ALA 82 HA 0.06 -0.04 0.46 -0.75 4.34 4.07 3hwxR1 ALA 82 HB3 0.06 0.05 -0.10 -0.04 1.41 1.38 3hwxR1 VAL 83 H 0.05 0.49 -0.19 -0.55 8.24 8.04 3hwxR1 VAL 83 HA 0.13 0.05 0.11 -0.75 4.13 3.66 3hwxR1 VAL 83 HB -0.03 -0.06 0.04 -0.04 2.12 2.03 3hwxR1 VAL 83 HG13 0.04 0.00 -0.14 -0.04 0.97 0.83 3hwxR1 VAL 83 HG23 0.05 0.00 0.02 -0.04 0.95 0.98 3hwxR1 ALA 84 H 0.03 0.15 -0.15 -0.55 8.40 7.89 3hwxR1 ALA 84 HA 0.11 0.04 0.24 -0.75 4.34 3.98 3hwxR1 ALA 84 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 3hwxR1 ASN 85 H 0.10 0.54 -0.52 -0.55 8.53 8.10 3hwxR1 ASN 85 HA 0.11 -0.01 0.35 -0.75 4.76 4.45 3hwxR1 ASN 85 HB2 0.08 0.28 0.14 -0.04 2.88 3.34 3hwxR1 ASN 85 HB3 0.07 -0.23 -0.20 -0.04 2.79 2.40 3hwxR1 ASN 85 HD21 0.07 -0.04 -0.06 -0.04 7.03 6.96 3hwxR1 ASN 85 HD22 0.06 0.05 -0.19 -0.04 7.74 7.62 3hwxR1 LEU 86 H 0.11 0.72 -0.24 -0.55 8.37 8.42 3hwxR1 LEU 86 HA -0.01 0.06 0.52 -0.75 4.35 4.17 3hwxR1 LEU 86 HB2 -0.03 0.11 -0.07 -0.04 1.64 1.61 3hwxR1 LEU 86 HB3 -0.10 -0.06 0.02 -0.04 1.64 1.46 3hwxR1 LEU 86 HG 0.09 0.13 -0.03 -0.04 1.64 1.79 3hwxR1 LEU 86 HD13 0.11 -0.01 -0.15 -0.04 0.93 0.84 3hwxR1 LEU 86 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 3hwxR1 TYR 87 H 0.14 0.43 -0.41 -0.55 8.29 7.89 3hwxR1 TYR 87 HA -0.46 0.05 0.20 -0.75 4.56 3.60 3hwxR1 TYR 87 HB2 0.10 0.28 0.15 -0.04 3.06 3.55 3hwxR1 TYR 87 HB3 -0.03 -0.05 -0.00 -0.04 2.98 2.86 3hwxR1 TYR 87 HD2 -0.15 -0.05 0.03 -0.04 7.15 6.94 3hwxR1 TYR 87 HE2 -0.01 0.04 0.00 -0.04 6.85 6.85 3hwxR1 PRO 88 HA -0.11 0.08 0.30 -0.51 4.44 4.20 3hwxR1 PRO 88 HB2 0.18 -0.06 0.08 -0.04 2.28 2.44 3hwxR1 PRO 88 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 3hwxR1 PRO 88 HG2 0.11 0.03 0.04 -0.04 2.03 2.16 3hwxR1 PRO 88 HG3 0.04 0.05 0.03 -0.04 2.03 2.10 3hwxR1 PRO 88 HD2 0.07 0.33 -0.08 -0.04 3.68 3.96 3hwxR1 PRO 88 HD3 0.13 0.15 0.07 -0.04 3.65 3.96 3hwxR1 ALA 89 H -0.32 0.18 -0.11 -0.55 8.40 7.60 3hwxR1 ALA 89 HA -0.46 -0.07 0.34 -0.75 4.34 3.40 3hwxR1 ALA 89 HB3 -0.40 0.07 -0.14 -0.04 1.41 0.89 3hwxR1 LEU 90 H -0.18 0.52 -0.42 -0.55 8.37 7.74 3hwxR1 LEU 90 HA -0.14 0.01 0.32 -0.75 4.35 3.79 3hwxR1 LEU 90 HB2 -0.36 -0.01 -0.02 -0.04 1.64 1.21 3hwxR1 LEU 90 HB3 -0.30 0.05 0.06 -0.04 1.64 1.41 3hwxR1 LEU 90 HG -0.07 0.05 -0.36 -0.04 1.64 1.22 3hwxR1 LEU 90 HD13 -0.08 -0.01 -0.03 -0.04 0.93 0.78 3hwxR1 LEU 90 HD23 -0.52 -0.01 -0.18 -0.04 0.89 0.14 3hwxR1 ILE 91 H -0.14 0.70 0.02 -0.55 8.25 8.28 3hwxR1 ILE 91 HA 0.00 0.13 0.45 -0.75 4.18 4.01 3hwxR1 ILE 91 HB -0.22 -0.00 0.14 -0.04 1.89 1.77 3hwxR1 ILE 91 HG12 -0.83 0.02 0.00 -0.04 1.49 0.65 3hwxR1 ILE 91 HG13 -0.45 0.05 -0.00 -0.04 1.21 0.77 3hwxR1 ILE 91 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.70 3hwxR1 ILE 91 HD13 -1.05 -0.03 -0.08 -0.04 0.88 -0.32 3hwxR1 GLU 92 H -0.09 0.54 -0.07 -0.55 8.60 8.43 3hwxR1 GLU 92 HA -0.02 -0.04 0.55 -0.75 4.29 4.03 3hwxR1 GLU 92 HB2 -0.01 -0.14 0.06 -0.04 2.09 1.96 3hwxR1 GLU 92 HB3 -0.07 0.13 0.12 -0.04 1.99 2.12 3hwxR1 GLU 92 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 3hwxR1 GLU 92 HG3 -0.00 0.14 -0.17 -0.04 2.34 2.26 3hwxR1 ALA 93 H -0.07 0.60 -0.12 -0.55 8.40 8.26 3hwxR1 ALA 93 HA -0.02 -0.10 0.36 -0.75 4.34 3.83 3hwxR1 ALA 93 HB3 -0.05 0.11 0.13 -0.04 1.41 1.56 3hwxR1 GLY 94 H -0.01 0.38 -0.29 -0.55 8.43 7.97 3hwxR1 GLY 94 HA2 -0.00 0.01 0.36 -0.51 4.01 3.86 3hwxR1 GLY 94 HA3 0.03 0.12 0.36 -0.51 4.01 4.01 3hwxR1 LEU 95 H 0.00 0.19 -0.75 -0.55 8.37 7.27 3hwxR1 LEU 95 HA -0.00 0.20 0.77 -0.75 4.35 4.56 3hwxR1 LEU 95 HB2 0.00 -0.07 0.17 -0.04 1.64 1.70 3hwxR1 LEU 95 HB3 0.00 -0.07 -0.05 -0.04 1.64 1.47 3hwxR1 LEU 95 HG 0.02 0.14 -0.08 -0.04 1.64 1.68 3hwxR1 LEU 95 HD13 0.00 -0.05 -0.23 -0.04 0.93 0.61 3hwxR1 LEU 95 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 3hwxR1 THR 96 H 0.00 0.47 0.20 -0.55 8.28 8.41 3hwxR1 THR 96 HA 0.01 0.18 0.81 -0.75 4.39 4.64 3hwxR1 THR 96 HB 0.02 0.05 0.05 -0.04 4.32 4.40 3hwxR1 THR 96 HG23 0.01 -0.05 -0.01 -0.04 1.22 1.13 3hwxR1 GLY 97 H 0.00 0.45 0.17 -0.55 8.43 8.51 3hwxR1 GLY 97 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 3hwxR1 GLY 97 HA3 0.02 0.24 0.84 -0.51 4.01 4.60 3hwxR1 GLU 98 H 0.01 -0.02 -0.05 -0.55 8.60 7.99 3hwxR1 GLU 98 HA 0.00 0.17 0.35 -0.75 4.29 4.06 3hwxR1 GLU 98 HB2 -0.02 -0.17 0.04 -0.04 2.09 1.91 3hwxR1 GLU 98 HB3 -0.02 0.06 -0.16 -0.04 1.99 1.83 3hwxR1 GLU 98 HG2 -0.01 0.16 -0.02 -0.04 2.34 2.42 3hwxR1 GLU 98 HG3 0.00 0.16 -0.19 -0.04 2.34 2.27 3hwxR1 LYS 99 H 0.00 0.24 0.07 -0.55 8.42 8.18 3hwxR1 LYS 99 HA 0.00 0.21 0.52 -0.75 4.32 4.29 3hwxR1 LYS 99 HB2 0.01 -0.05 0.09 -0.04 1.87 1.88 3hwxR1 LYS 99 HB3 0.01 0.01 -0.09 -0.04 1.79 1.68 3hwxR1 LYS 99 HG2 0.01 0.08 -0.17 -0.04 1.46 1.33 3hwxR1 LYS 99 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.36 3hwxR1 LYS 99 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.53 3hwxR1 LYS 99 HD3 -0.00 0.09 -0.05 -0.04 1.68 1.68 3hwxR1 LYS 99 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.85 3hwxR1 LYS 99 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 3hwxR1 LEU 100 H -0.01 0.13 -0.16 -0.55 8.37 7.79 3hwxR1 LEU 100 HA -0.01 0.33 0.85 -0.75 4.35 4.76 3hwxR1 LEU 100 HB2 -0.04 -0.09 0.04 -0.04 1.64 1.51 3hwxR1 LEU 100 HB3 -0.03 -0.00 -0.12 -0.04 1.64 1.44 3hwxR1 LEU 100 HG -0.04 0.04 -0.30 -0.04 1.64 1.30 3hwxR1 LEU 100 HD13 -0.09 -0.03 -0.16 -0.04 0.93 0.61 3hwxR1 LEU 100 HD23 -0.04 0.02 -0.38 -0.04 0.89 0.44 3hwxR1 ILE 101 H 0.01 0.77 0.24 -0.55 8.25 8.72 3hwxR1 ILE 101 HA 0.03 0.17 1.02 -0.75 4.18 4.65 3hwxR1 ILE 101 HB 0.02 -0.05 0.02 -0.04 1.89 1.84 3hwxR1 ILE 101 HG12 0.02 0.05 -0.31 -0.04 1.49 1.21 3hwxR1 ILE 101 HG13 0.02 0.05 -0.17 -0.04 1.21 1.07 3hwxR1 ILE 101 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3hwxR1 ILE 101 HD13 0.01 0.03 -0.30 -0.04 0.88 0.58 3hwxR1 LEU 102 H 0.07 0.60 0.27 -0.55 8.37 8.76 3hwxR1 LEU 102 HA 0.06 0.13 0.69 -0.75 4.35 4.48 3hwxR1 LEU 102 HB2 0.21 -0.04 0.27 -0.04 1.64 2.05 3hwxR1 LEU 102 HB3 0.15 -0.06 -0.06 -0.04 1.64 1.63 3hwxR1 LEU 102 HG 0.03 0.16 -0.17 -0.04 1.64 1.62 3hwxR1 LEU 102 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 3hwxR1 LEU 102 HD23 -0.02 -0.00 -0.30 -0.04 0.89 0.53 3hwxR1 LEU 103 H 0.06 0.77 0.34 -0.55 8.37 8.99 3hwxR1 LEU 103 HA 0.07 0.17 0.74 -0.75 4.35 4.58 3hwxR1 LEU 103 HB2 0.07 -0.06 0.29 -0.04 1.64 1.90 3hwxR1 LEU 103 HB3 0.09 -0.03 0.01 -0.04 1.64 1.68 3hwxR1 LEU 103 HG 0.03 0.06 -0.02 -0.04 1.64 1.67 3hwxR1 LEU 103 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 3hwxR1 LEU 103 HD23 0.04 0.00 -0.14 -0.04 0.89 0.76 3hwxR1 THR 104 H 0.08 0.81 0.33 -0.55 8.28 8.95 3hwxR1 THR 104 HA 0.12 0.10 0.86 -0.75 4.39 4.71 3hwxR1 THR 104 HB 0.15 -0.02 -0.08 -0.04 4.32 4.32 3hwxR1 THR 104 HG23 0.28 0.03 -0.28 -0.04 1.22 1.21 3hwxR1 ALA 105 H 0.11 0.60 0.21 -0.55 8.40 8.78 3hwxR1 ALA 105 HA 0.20 0.23 0.49 -0.75 4.34 4.51 3hwxR1 ALA 105 HB3 0.14 -0.04 0.00 -0.04 1.41 1.48 3hwxR1 ASP 106 H 0.10 0.62 0.27 -0.55 8.40 8.84 3hwxR1 ASP 106 HA 0.04 0.01 0.68 -0.75 4.63 4.60 3hwxR1 ASP 106 HB2 0.01 0.02 -0.27 -0.04 2.71 2.42 3hwxR1 ASP 106 HB3 -0.02 0.07 -0.09 -0.04 2.70 2.63 3hwxR1 ARG 107 H 0.02 0.06 0.17 -0.55 8.46 8.16 3hwxR1 ARG 107 HA 0.03 0.20 0.82 -0.75 4.34 4.64 3hwxR1 ARG 107 HB2 0.00 0.05 -0.03 -0.04 1.90 1.89 3hwxR1 ARG 107 HB3 0.01 -0.01 0.16 -0.04 1.80 1.92 3hwxR1 ARG 107 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 3hwxR1 ARG 107 HG3 0.01 0.04 -0.03 -0.04 1.67 1.66 3hwxR1 ARG 107 HD2 0.03 0.04 0.04 -0.04 3.22 3.29 3hwxR1 ARG 107 HD3 0.03 -0.09 -0.04 -0.04 3.22 3.08 3hwxR1 PRO 108 HA -0.05 0.23 0.57 -0.51 4.44 4.68 3hwxR1 PRO 108 HB2 -0.05 -0.01 0.06 -0.04 2.28 2.24 3hwxR1 PRO 108 HB3 -0.06 0.05 -0.11 -0.04 2.02 1.85 3hwxR1 PRO 108 HG2 -0.02 -0.08 0.02 -0.04 2.03 1.91 3hwxR1 PRO 108 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 3hwxR1 PRO 108 HD2 -0.00 0.01 0.21 -0.04 3.68 3.86 3hwxR1 PRO 108 HD3 0.01 0.38 0.20 -0.04 3.65 4.20 3hwxR1 PRO 109 HA -0.02 0.09 0.33 -0.51 4.44 4.34 3hwxR1 PRO 109 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 3hwxR1 PRO 109 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 3hwxR1 PRO 109 HG2 -0.05 0.02 0.11 -0.04 2.03 2.07 3hwxR1 PRO 109 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 3hwxR1 PRO 109 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 3hwxR1 PRO 109 HD3 -0.05 0.21 0.10 -0.04 3.65 3.88 3hwxR1 GLU 110 H -0.03 0.09 -0.16 -0.55 8.60 7.96 3hwxR1 GLU 110 HA -0.02 0.08 0.30 -0.75 4.29 3.90 3hwxR1 GLU 110 HB2 -0.02 -0.00 -0.02 -0.04 2.09 2.02 3hwxR1 GLU 110 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 3hwxR1 GLU 110 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 3hwxR1 GLU 110 HG3 -0.03 -0.00 0.06 -0.04 2.34 2.33 3hwxR1 LEU 111 H -0.01 0.20 -0.35 -0.55 8.37 7.66 3hwxR1 LEU 111 HA -0.01 0.13 0.35 -0.75 4.35 4.07 3hwxR1 LEU 111 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 3hwxR1 LEU 111 HB3 0.00 -0.07 0.17 -0.04 1.64 1.69 3hwxR1 LEU 111 HG -0.01 -0.05 -0.02 -0.04 1.64 1.53 3hwxR1 LEU 111 HD13 0.00 -0.00 0.07 -0.04 0.93 0.96 3hwxR1 LEU 111 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3hwxR1 ILE 112 H -0.01 0.57 -0.64 -0.55 8.25 7.62 3hwxR1 ILE 112 HA -0.00 0.04 0.75 -0.75 4.18 4.22 3hwxR1 ILE 112 HB -0.01 0.16 0.06 -0.04 1.89 2.06 3hwxR1 ILE 112 HG12 -0.01 0.15 -0.18 -0.04 1.49 1.41 3hwxR1 ILE 112 HG13 -0.01 -0.06 -0.10 -0.04 1.21 0.99 3hwxR1 ILE 112 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3hwxR1 ILE 112 HD13 -0.01 0.03 -0.24 -0.04 0.88 0.63 3hwxR1 ASP 113 H -0.00 0.16 0.09 -0.55 8.40 8.10 3hwxR1 ASP 113 HA -0.00 -0.03 0.34 -0.75 4.63 4.18 3hwxR1 ASP 113 HB2 -0.00 0.20 -0.21 -0.04 2.71 2.65 3hwxR1 ASP 113 HB3 -0.00 -0.00 0.22 -0.04 2.70 2.88 3hwxR1 CYS 114 H -0.00 0.03 -0.38 -0.55 8.50 7.60 3hwxR1 CYS 114 HA -0.00 0.23 0.82 -0.75 4.58 4.87 3hwxR1 CYS 114 HB2 -0.00 -0.04 0.13 -0.04 2.97 3.02 3hwxR1 CYS 114 HB3 -0.00 0.16 -0.09 -0.04 2.97 3.00 3hwxR1 GLY 115 H 0.00 0.07 -0.02 -0.55 8.43 7.93 3hwxR1 GLY 115 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 3hwxR1 GLY 115 HA3 0.00 0.10 0.47 -0.51 4.01 4.07 3hwxR1 ALA 116 H 0.00 -0.01 -0.22 -0.55 8.40 7.63 3hwxR1 ALA 116 HA 0.00 0.08 0.61 -0.75 4.34 4.28 3hwxR1 ALA 116 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 3hwxR1 ASN 117 H 0.01 0.12 0.16 -0.55 8.53 8.27 3hwxR1 ASN 117 HA 0.01 0.08 0.60 -0.75 4.76 4.69 3hwxR1 ASN 117 HB2 0.01 0.07 0.11 -0.04 2.88 3.03 3hwxR1 ASN 117 HB3 0.01 -0.01 0.14 -0.04 2.79 2.89 3hwxR1 ASN 117 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 3hwxR1 ASN 117 HD22 0.01 0.06 0.05 -0.04 7.74 7.81 3hwxR1 GLN 118 H 0.01 0.15 0.15 -0.55 8.47 8.24 3hwxR1 GLN 118 HA 0.02 -0.04 0.28 -0.75 4.36 3.86 3hwxR1 GLN 118 HB2 0.02 -0.01 -0.39 -0.04 2.15 1.74 3hwxR1 GLN 118 HB3 0.03 0.03 0.16 -0.04 2.02 2.19 3hwxR1 GLN 118 HG2 0.03 -0.05 0.04 -0.04 2.40 2.37 3hwxR1 GLN 118 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 3hwxR1 GLN 118 HE21 0.04 -0.16 0.07 -0.04 6.97 6.89 3hwxR1 GLN 118 HE22 0.04 0.47 0.03 -0.04 7.69 8.19 3hwxR1 ALA 119 H 0.01 0.24 -0.36 -0.55 8.40 7.75 3hwxR1 ALA 119 HA 0.01 0.09 0.87 -0.75 4.34 4.56 3hwxR1 ALA 119 HB3 0.01 0.05 -0.02 -0.04 1.41 1.41 3hwxR1 ILE 120 H 0.00 0.14 0.07 -0.55 8.25 7.91 3hwxR1 ILE 120 HA -0.01 0.18 0.78 -0.75 4.18 4.38 3hwxR1 ILE 120 HB -0.02 0.02 0.10 -0.04 1.89 1.95 3hwxR1 ILE 120 HG12 -0.00 -0.08 -0.04 -0.04 1.49 1.33 3hwxR1 ILE 120 HG13 -0.03 0.10 -0.35 -0.04 1.21 0.89 3hwxR1 ILE 120 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 3hwxR1 ILE 120 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3hwxR1 ARG 121 H -0.02 0.16 0.10 -0.55 8.46 8.14 3hwxR1 ARG 121 HA -0.02 0.13 0.68 -0.75 4.34 4.37 3hwxR1 ARG 121 HB2 -0.02 -0.04 0.19 -0.04 1.90 1.99 3hwxR1 ARG 121 HB3 -0.02 0.11 0.00 -0.04 1.80 1.85 3hwxR1 ARG 121 HG2 -0.01 0.06 -0.04 -0.04 1.67 1.64 3hwxR1 ARG 121 HG3 -0.01 -0.10 -0.07 -0.04 1.67 1.45 3hwxR1 ARG 121 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.21 3hwxR1 ARG 121 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.18 3hwxR1 GLN 122 H -0.02 0.18 0.15 -0.55 8.47 8.24 3hwxR1 GLN 122 HA -0.08 0.13 0.50 -0.75 4.36 4.16 3hwxR1 GLN 122 HB2 -0.00 0.07 0.08 -0.04 2.15 2.26 3hwxR1 GLN 122 HB3 0.03 0.02 -0.04 -0.04 2.02 1.99 3hwxR1 GLN 122 HG2 -0.05 -0.02 -0.10 -0.04 2.40 2.20 3hwxR1 GLN 122 HG3 -0.03 -0.11 -0.35 -0.04 2.39 1.86 3hwxR1 GLN 122 HE21 0.05 0.58 0.08 -0.04 6.97 7.63 3hwxR1 GLN 122 HE22 0.05 -0.00 -0.11 -0.04 7.69 7.59 3hwxR1 PRO 123 HA 0.06 0.01 0.41 -0.51 4.44 4.41 3hwxR1 PRO 123 HB2 0.01 0.03 0.06 -0.04 2.28 2.34 3hwxR1 PRO 123 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 3hwxR1 PRO 123 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 3hwxR1 PRO 123 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 3hwxR1 PRO 123 HD2 -0.01 0.04 0.09 -0.04 3.68 3.76 3hwxR1 PRO 123 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 3hwxR1 GLY 124 H 0.13 0.14 0.17 -0.55 8.43 8.33 3hwxR1 GLY 124 HA2 0.05 0.08 0.35 -0.51 4.01 3.98 3hwxR1 GLY 124 HA3 0.02 0.16 0.46 -0.51 4.01 4.13 3hwxR1 MET 125 H -0.17 0.53 -0.37 -0.55 8.47 7.91 3hwxR1 MET 125 HA -0.20 0.05 0.32 -0.75 4.52 3.94 3hwxR1 MET 125 HB2 -0.61 0.14 0.10 -0.04 2.15 1.73 3hwxR1 MET 125 HB3 -1.02 -0.04 -0.19 -0.04 2.03 0.75 3hwxR1 MET 125 HG2 -0.24 -0.07 0.03 -0.04 2.63 2.30 3hwxR1 MET 125 HG3 -0.19 0.30 0.10 -0.04 2.56 2.73 3hwxR1 MET 125 HE3 -0.21 -0.03 -0.11 -0.04 2.10 1.71 3hwxR1 PHE 126 H -0.28 0.06 -0.54 -0.55 8.34 7.04 3hwxR1 PHE 126 HA -0.63 0.14 0.66 -0.75 4.62 4.05 3hwxR1 PHE 126 HB2 -0.15 0.07 -0.09 -0.04 3.15 2.94 3hwxR1 PHE 126 HB3 0.01 -0.01 0.02 -0.04 3.06 3.04 3hwxR1 PHE 126 HD2 -1.23 0.05 -0.13 -0.04 7.28 5.93 3hwxR1 PHE 126 HE2 -0.44 0.01 -0.16 -0.04 7.38 6.75 3hwxR1 PHE 126 HZ -0.17 0.11 -0.21 -0.04 7.32 7.00 3hwxR1 ALA 127 H 0.05 0.65 -0.23 -0.55 8.40 8.31 3hwxR1 ALA 127 HA 0.09 0.07 0.34 -0.75 4.34 4.09 3hwxR1 ALA 127 HB3 0.18 0.02 0.06 -0.04 1.41 1.62 3hwxR1 SER 128 H 0.12 0.08 0.18 -0.55 8.46 8.29 3hwxR1 SER 128 HA 0.04 0.15 0.30 -0.75 4.49 4.22 3hwxR1 SER 128 HB2 -0.07 0.07 0.11 -0.04 3.95 4.02 3hwxR1 SER 128 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.88 3hwxR1 HIS 129 H 0.30 0.38 -0.32 -0.55 8.41 8.22 3hwxR1 HIS 129 HA 0.04 0.09 0.35 -0.75 4.63 4.36 3hwxR1 HIS 129 HB2 0.28 0.10 0.03 -0.04 3.26 3.62 3hwxR1 HIS 129 HB3 0.06 -0.07 -0.07 -0.04 3.20 3.07 3hwxR1 HIS 129 HD2 0.21 0.09 0.00 -0.04 6.97 7.23 3hwxR1 HIS 129 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.57 3hwxR1 PRO 130 HA 0.04 0.05 0.85 -0.51 4.44 4.87 3hwxR1 PRO 130 HB2 0.13 0.04 -0.26 -0.04 2.28 2.15 3hwxR1 PRO 130 HB3 0.11 -0.02 -0.20 -0.04 2.02 1.86 3hwxR1 PRO 130 HG2 0.24 -0.09 -0.10 -0.04 2.03 2.04 3hwxR1 PRO 130 HG3 0.10 -0.03 -0.15 -0.04 2.03 1.91 3hwxR1 PRO 130 HD2 0.19 0.29 -0.19 -0.04 3.68 3.93 3hwxR1 PRO 130 HD3 0.28 0.02 -0.13 -0.04 3.65 3.78 3hwxR1 THR 131 H -0.03 0.24 0.19 -0.55 8.28 8.12 3hwxR1 THR 131 HA -0.13 0.03 0.45 -0.75 4.39 3.98 3hwxR1 THR 131 HB -0.22 0.05 0.07 -0.04 4.32 4.19 3hwxR1 THR 131 HG23 -0.31 -0.05 0.04 -0.04 1.22 0.86 3hwxR1 HIS 132 H -0.02 0.34 0.08 -0.55 8.41 8.27 3hwxR1 HIS 132 HA 0.05 0.15 0.69 -0.75 4.63 4.76 3hwxR1 HIS 132 HB2 0.00 -0.06 -0.02 -0.04 3.26 3.15 3hwxR1 HIS 132 HB3 0.02 -0.03 -0.02 -0.04 3.20 3.13 3hwxR1 HIS 132 HD2 -0.06 0.06 -0.09 -0.04 6.97 6.84 3hwxR1 HIS 132 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.58 3hwxR1 SER 133 H 0.16 0.27 0.16 -0.55 8.46 8.50 3hwxR1 SER 133 HA 0.15 0.14 0.83 -0.75 4.49 4.86 3hwxR1 SER 133 HB2 0.13 -0.06 -0.05 -0.04 3.95 3.93 3hwxR1 SER 133 HB3 0.24 -0.06 0.14 -0.04 3.93 4.20 3hwxR1 ILE 134 H 0.00 0.85 0.34 -0.55 8.25 8.90 3hwxR1 ILE 134 HA 0.04 0.13 0.87 -0.75 4.18 4.47 3hwxR1 ILE 134 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 3hwxR1 ILE 134 HG12 -0.02 0.04 -0.11 -0.04 1.49 1.37 3hwxR1 ILE 134 HG13 0.01 -0.05 -0.51 -0.04 1.21 0.62 3hwxR1 ILE 134 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 3hwxR1 ILE 134 HD13 -0.10 0.00 -0.20 -0.04 0.88 0.54 3hwxR1 SER 135 H 0.06 0.20 0.05 -0.55 8.46 8.23 3hwxR1 SER 135 HA -0.01 0.06 0.66 -0.75 4.49 4.45 3hwxR1 SER 135 HB2 0.06 0.00 0.16 -0.04 3.95 4.14 3hwxR1 SER 135 HB3 0.06 0.03 0.11 -0.04 3.93 4.09 3hwxR1 LEU 136 H 0.04 0.46 0.13 -0.55 8.37 8.46 3hwxR1 LEU 136 HA 0.32 -0.00 0.41 -0.75 4.35 4.32 3hwxR1 LEU 136 HB2 0.11 0.16 0.34 -0.04 1.64 2.21 3hwxR1 LEU 136 HB3 0.38 0.03 0.05 -0.04 1.64 2.06 3hwxR1 LEU 136 HG 0.04 0.05 0.01 -0.04 1.64 1.69 3hwxR1 LEU 136 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 3hwxR1 LEU 136 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 3hwxR1 PRO 137 HA 0.03 0.03 0.44 -0.51 4.44 4.43 3hwxR1 PRO 137 HB2 -0.03 0.05 -0.01 -0.04 2.28 2.25 3hwxR1 PRO 137 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3hwxR1 PRO 137 HG2 0.34 0.01 -0.13 -0.04 2.03 2.21 3hwxR1 PRO 137 HG3 -0.14 0.00 0.01 -0.04 2.03 1.85 3hwxR1 PRO 137 HD2 0.67 0.04 0.19 -0.04 3.68 4.53 3hwxR1 PRO 137 HD3 0.35 0.16 0.20 -0.04 3.65 4.32 3hwxR1 ARG 138 H -0.06 0.04 0.12 -0.55 8.46 8.00 3hwxR1 ARG 138 HA -0.20 0.10 0.43 -0.75 4.34 3.92 3hwxR1 ARG 138 HB2 -0.09 -0.04 0.16 -0.04 1.90 1.88 3hwxR1 ARG 138 HB3 -0.12 -0.03 0.07 -0.04 1.80 1.68 3hwxR1 ARG 138 HG2 -0.15 0.09 -0.16 -0.04 1.67 1.41 3hwxR1 ARG 138 HG3 -0.14 -0.01 0.01 -0.04 1.67 1.50 3hwxR1 ARG 138 HD2 -0.07 -0.06 0.05 -0.04 3.22 3.10 3hwxR1 ARG 138 HD3 -0.08 0.01 -0.00 -0.04 3.22 3.10 3hwxR1 PRO 139 HA -1.79 0.04 0.37 -0.51 4.44 2.56 3hwxR1 PRO 139 HB2 -0.68 -0.08 0.11 -0.04 2.28 1.58 3hwxR1 PRO 139 HB3 -2.26 0.02 0.05 -0.04 2.02 -0.21 3hwxR1 PRO 139 HG2 -0.69 -0.04 0.14 -0.04 2.03 1.41 3hwxR1 PRO 139 HG3 -1.30 0.14 0.11 -0.04 2.03 0.94 3hwxR1 PRO 139 HD2 -0.37 -0.12 0.10 -0.04 3.68 3.25 3hwxR1 PRO 139 HD3 -0.42 0.27 0.17 -0.04 3.65 3.64 3hwxR1 THR 140 H -0.29 0.27 0.24 -0.55 8.28 7.95 3hwxR1 THR 140 HA -0.16 0.13 0.72 -0.75 4.39 4.32 3hwxR1 THR 140 HB -0.13 0.12 -0.07 -0.04 4.32 4.19 3hwxR1 THR 140 HG23 -0.06 0.06 -0.04 -0.04 1.22 1.15 3hwxR1 GLN 141 H -0.45 0.19 0.12 -0.55 8.47 7.78 3hwxR1 GLN 141 HA -0.65 0.18 0.54 -0.75 4.36 3.67 3hwxR1 GLN 141 HB2 -0.41 0.00 0.07 -0.04 2.15 1.77 3hwxR1 GLN 141 HB3 -0.28 0.03 0.05 -0.04 2.02 1.78 3hwxR1 GLN 141 HG2 -1.76 0.03 -0.00 -0.04 2.40 0.62 3hwxR1 GLN 141 HG3 -1.28 -0.00 -0.02 -0.04 2.39 1.05 3hwxR1 GLN 141 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 3hwxR1 GLN 141 HE22 -0.13 0.01 0.02 -0.04 7.69 7.55 3hwxR1 ASP 142 H -0.09 0.03 -0.28 -0.55 8.40 7.51 3hwxR1 ASP 142 HA 0.03 0.17 0.62 -0.75 4.63 4.70 3hwxR1 ASP 142 HB2 -0.05 -0.00 0.02 -0.04 2.71 2.64 3hwxR1 ASP 142 HB3 -0.02 0.04 0.12 -0.04 2.70 2.80 3hwxR1 ILE 143 H 0.17 0.28 -0.61 -0.55 8.25 7.54 3hwxR1 ILE 143 HA 0.06 0.19 0.82 -0.75 4.18 4.50 3hwxR1 ILE 143 HB 0.32 0.06 0.09 -0.04 1.89 2.32 3hwxR1 ILE 143 HG12 -0.15 0.09 -0.06 -0.04 1.49 1.33 3hwxR1 ILE 143 HG13 -0.04 -0.11 -0.21 -0.04 1.21 0.81 3hwxR1 ILE 143 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.74 3hwxR1 ILE 143 HD13 -0.33 0.01 -0.04 -0.04 0.88 0.47 3hwxR1 PRO 144 HA 0.25 0.11 0.42 -0.51 4.44 4.71 3hwxR1 PRO 144 HB2 -0.05 -0.13 0.04 -0.04 2.28 2.09 3hwxR1 PRO 144 HB3 0.04 0.11 0.09 -0.04 2.02 2.23 3hwxR1 PRO 144 HG2 0.12 -0.09 0.11 -0.04 2.03 2.13 3hwxR1 PRO 144 HG3 0.06 0.10 0.07 -0.04 2.03 2.22 3hwxR1 PRO 144 HD2 0.03 0.10 0.20 -0.04 3.68 3.96 3hwxR1 PRO 144 HD3 0.09 0.23 0.07 -0.04 3.65 4.00 3hwxR1 ALA 145 H -1.04 0.22 0.19 -0.55 8.40 7.23 3hwxR1 ALA 145 HA -0.52 0.07 0.49 -0.75 4.34 3.63 3hwxR1 ALA 145 HB3 -1.55 0.04 0.06 -0.04 1.41 -0.08 3hwxR1 ARG 146 H -0.51 0.11 -0.27 -0.55 8.46 7.24 3hwxR1 ARG 146 HA -1.21 0.08 0.41 -0.75 4.34 2.86 3hwxR1 ARG 146 HB2 -0.58 0.05 0.04 -0.04 1.90 1.36 3hwxR1 ARG 146 HB3 -0.71 0.08 0.05 -0.04 1.80 1.18 3hwxR1 ARG 146 HG2 -0.15 -0.13 -0.01 -0.04 1.67 1.34 3hwxR1 ARG 146 HG3 -0.04 0.03 -0.14 -0.04 1.67 1.48 3hwxR1 ARG 146 HD2 0.08 0.00 -0.02 -0.04 3.22 3.25 3hwxR1 ARG 146 HD3 0.15 0.06 0.00 -0.04 3.22 3.38 3hwxR1 TRP 147 H 0.06 0.30 -0.22 -0.55 7.97 7.56 3hwxR1 TRP 147 HA -0.14 0.07 0.67 -0.75 4.62 4.47 3hwxR1 TRP 147 HB2 -0.04 -0.04 0.10 -0.04 3.23 3.21 3hwxR1 TRP 147 HB3 -0.04 0.20 0.08 -0.04 3.23 3.43 3hwxR1 TRP 147 HD1 -0.02 -0.00 0.02 -0.04 7.22 7.18 3hwxR1 TRP 147 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.15 3hwxR1 TRP 147 HE3 -0.02 0.05 -0.21 -0.04 7.59 7.37 3hwxR1 TRP 147 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 3hwxR1 TRP 147 HZ3 0.08 0.03 -0.06 -0.04 7.13 7.14 3hwxR1 TRP 147 HH2 0.06 0.04 -0.02 -0.04 7.19 7.23 3hwxR1 LEU 148 H -0.03 0.35 -0.14 -0.55 8.37 8.01 3hwxR1 LEU 148 HA -0.65 0.02 0.20 -0.75 4.35 3.17 3hwxR1 LEU 148 HB2 -0.18 -0.01 0.05 -0.04 1.64 1.46 3hwxR1 LEU 148 HB3 -0.33 0.10 0.19 -0.04 1.64 1.56 3hwxR1 LEU 148 HG -0.43 0.02 -0.29 -0.04 1.64 0.90 3hwxR1 LEU 148 HD13 -0.45 -0.01 0.03 -0.04 0.93 0.45 3hwxR1 LEU 148 HD23 -0.93 -0.01 0.03 -0.04 0.89 -0.07 3hwxR1 VAL 149 H -0.57 0.47 -0.17 -0.55 8.24 7.42 3hwxR1 VAL 149 HA -0.36 0.14 0.80 -0.75 4.13 3.96 3hwxR1 VAL 149 HB -0.48 0.05 0.02 -0.04 2.12 1.67 3hwxR1 VAL 149 HG13 -1.02 -0.00 -0.01 -0.04 0.97 -0.10 3hwxR1 VAL 149 HG23 -0.63 0.01 -0.00 -0.04 0.95 0.28 3hwxR1 SER 150 H -0.47 0.39 -0.28 -0.55 8.46 7.55 3hwxR1 SER 150 HA -0.07 0.01 0.51 -0.75 4.49 4.18 3hwxR1 SER 150 HB2 -0.26 0.02 0.17 -0.04 3.95 3.84 3hwxR1 SER 150 HB3 -0.06 -0.04 0.03 -0.04 3.93 3.82 3hwxR1 THR 151 H -0.67 0.58 -0.09 -0.55 8.28 7.55 3hwxR1 THR 151 HA -0.28 0.04 0.42 -0.75 4.39 3.81 3hwxR1 THR 151 HB -0.81 0.08 0.06 -0.04 4.32 3.61 3hwxR1 THR 151 HG23 -0.26 -0.01 -0.04 -0.04 1.22 0.87 3hwxR1 ILE 152 H -0.32 0.36 -0.20 -0.55 8.25 7.54 3hwxR1 ILE 152 HA -0.16 0.00 0.34 -0.75 4.18 3.62 3hwxR1 ILE 152 HB -0.14 0.06 0.07 -0.04 1.89 1.84 3hwxR1 ILE 152 HG12 -0.12 -0.05 -0.03 -0.04 1.49 1.26 3hwxR1 ILE 152 HG13 -0.23 -0.01 0.05 -0.04 1.21 0.98 3hwxR1 ILE 152 HG23 -0.06 0.01 -0.24 -0.04 0.93 0.60 3hwxR1 ILE 152 HD13 -0.14 0.02 -0.02 -0.04 0.88 0.70 3hwxR1 ASP 153 H -0.10 0.42 -0.31 -0.55 8.40 7.85 3hwxR1 ASP 153 HA 0.11 0.05 0.39 -0.75 4.63 4.43 3hwxR1 ASP 153 HB2 0.02 0.01 0.33 -0.04 2.71 3.04 3hwxR1 ASP 153 HB3 0.12 0.24 0.16 -0.04 2.70 3.18 3hwxR1 HIS 154 H -0.02 0.51 -0.28 -0.55 8.41 8.07 3hwxR1 HIS 154 HA -0.09 0.03 0.31 -0.75 4.63 4.12 3hwxR1 HIS 154 HB2 -0.10 -0.06 0.06 -0.04 3.26 3.12 3hwxR1 HIS 154 HB3 -0.17 0.09 0.20 -0.04 3.20 3.28 3hwxR1 HIS 154 HD2 -0.19 -0.02 -0.12 -0.04 6.97 6.60 3hwxR1 HIS 154 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.58 3hwxR1 ALA 155 H -0.13 0.64 0.01 -0.55 8.40 8.38 3hwxR1 ALA 155 HA -0.49 -0.05 0.31 -0.75 4.34 3.35 3hwxR1 ALA 155 HB3 -0.13 -0.00 0.02 -0.04 1.41 1.26 3hwxR1 LEU 156 H -0.29 0.73 -0.17 -0.55 8.37 8.09 3hwxR1 LEU 156 HA -0.16 0.00 0.30 -0.75 4.35 3.73 3hwxR1 LEU 156 HB2 -0.80 0.14 0.09 -0.04 1.64 1.02 3hwxR1 LEU 156 HB3 -0.79 0.05 -0.06 -0.04 1.64 0.80 3hwxR1 LEU 156 HG -0.22 -0.04 -0.08 -0.04 1.64 1.25 3hwxR1 LEU 156 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 3hwxR1 LEU 156 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.58 3hwxR1 GLY 157 H -0.26 0.69 0.04 -0.55 8.43 8.34 3hwxR1 GLY 157 HA2 0.05 -0.10 0.37 -0.51 4.01 3.82 3hwxR1 GLY 157 HA3 -0.01 0.03 0.43 -0.51 4.01 3.94 3hwxR1 THR 158 H -0.23 0.45 -0.29 -0.55 8.28 7.66 3hwxR1 THR 158 HA -0.02 0.16 0.83 -0.75 4.39 4.61 3hwxR1 THR 158 HB -0.03 -0.14 0.12 -0.04 4.32 4.23 3hwxR1 THR 158 HG23 -0.16 -0.00 -0.03 -0.04 1.22 0.99 3hwxR1 LEU 159 H -0.04 0.51 -0.25 -0.55 8.37 8.05 3hwxR1 LEU 159 HA 0.18 -0.07 0.51 -0.75 4.35 4.21 3hwxR1 LEU 159 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 3hwxR1 LEU 159 HB3 0.00 0.15 0.21 -0.04 1.64 1.96 3hwxR1 LEU 159 HG 0.03 -0.06 -0.37 -0.04 1.64 1.19 3hwxR1 LEU 159 HD13 0.04 0.05 -0.19 -0.04 0.93 0.79 3hwxR1 LEU 159 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3hwxR1 HIS 160 H 0.14 0.12 0.25 -0.55 8.41 8.37 3hwxR1 HIS 160 HA 0.01 0.16 0.63 -0.75 4.63 4.68 3hwxR1 HIS 160 HB2 0.01 0.02 0.10 -0.04 3.26 3.34 3hwxR1 HIS 160 HB3 -0.01 -0.05 0.10 -0.04 3.20 3.19 3hwxR1 HIS 160 HD2 -0.01 0.00 -0.09 -0.04 6.97 6.83 3hwxR1 HIS 160 HE1 0.00 0.09 0.07 -0.04 7.75 7.88 3hwxR1 ALA 161 H 0.07 0.13 -0.01 -0.55 8.40 8.04 3hwxR1 ALA 161 HA 0.04 0.18 0.53 -0.75 4.34 4.33 3hwxR1 ALA 161 HB3 0.10 -0.00 -0.05 -0.04 1.41 1.42 3hwxR1 GLY 162 H 0.01 0.77 -0.13 -0.55 8.43 8.53 3hwxR1 GLY 162 HA2 -0.00 0.32 0.26 -0.51 4.01 4.08 3hwxR1 GLY 162 HA3 -0.00 -0.00 0.25 -0.51 4.01 3.75 3hwxR1 GLY 163 H -0.01 0.11 0.24 -0.55 8.43 8.23 3hwxR1 GLY 163 HA2 0.01 0.12 0.17 -0.51 4.01 3.80 3hwxR1 GLY 163 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.81 3hwxR1 VAL 164 H 0.05 0.60 0.34 -0.55 8.24 8.68 3hwxR1 VAL 164 HA 0.11 0.35 0.95 -0.75 4.13 4.78 3hwxR1 VAL 164 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 3hwxR1 VAL 164 HG13 0.04 -0.04 -0.32 -0.04 0.97 0.62 3hwxR1 VAL 164 HG23 0.10 0.04 -0.21 -0.04 0.95 0.84 3hwxR1 HIS 165 H 0.21 0.65 0.34 -0.55 8.41 9.08 3hwxR1 HIS 165 HA 0.12 0.17 0.89 -0.75 4.63 5.05 3hwxR1 HIS 165 HB2 0.23 0.04 0.04 -0.04 3.26 3.53 3hwxR1 HIS 165 HB3 0.13 -0.08 0.26 -0.04 3.20 3.46 3hwxR1 HIS 165 HD2 0.20 0.16 -0.05 -0.04 6.97 7.24 3hwxR1 HIS 165 HE1 -0.14 0.10 -0.15 -0.04 7.75 7.52 3hwxR1 ILE 166 H 0.08 0.60 0.22 -0.55 8.25 8.60 3hwxR1 ILE 166 HA -0.10 0.24 1.15 -0.75 4.18 4.72 3hwxR1 ILE 166 HB 0.01 -0.08 0.07 -0.04 1.89 1.85 3hwxR1 ILE 166 HG12 0.02 -0.11 -0.50 -0.04 1.49 0.86 3hwxR1 ILE 166 HG13 0.02 -0.00 -0.19 -0.04 1.21 1.00 3hwxR1 ILE 166 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 3hwxR1 ILE 166 HD13 -0.03 0.01 -0.14 -0.04 0.88 0.69 3hwxR1 ASN 167 H -0.27 0.57 0.24 -0.55 8.53 8.52 3hwxR1 ASN 167 HA -0.13 0.16 0.90 -0.75 4.76 4.94 3hwxR1 ASN 167 HB2 -0.36 -0.06 0.02 -0.04 2.88 2.44 3hwxR1 ASN 167 HB3 -0.11 -0.04 0.19 -0.04 2.79 2.79 3hwxR1 ASN 167 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 3hwxR1 ASN 167 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.63 3hwxR1 CYS 168 H 0.00 0.68 0.12 -0.55 8.50 8.76 3hwxR1 CYS 168 HA -0.05 0.25 0.91 -0.75 4.58 4.93 3hwxR1 CYS 168 HB2 0.16 -0.10 0.01 -0.04 2.97 2.99 3hwxR1 CYS 168 HB3 -0.06 0.04 -0.02 -0.04 2.97 2.88 3hwxR1 PRO 169 HA -0.09 0.03 0.42 -0.51 4.44 4.30 3hwxR1 PRO 169 HB2 -0.19 -0.02 -0.13 -0.04 2.28 1.90 3hwxR1 PRO 169 HB3 -0.09 -0.02 -0.04 -0.04 2.02 1.82 3hwxR1 PRO 169 HG2 -0.05 0.14 -0.07 -0.04 2.03 2.01 3hwxR1 PRO 169 HG3 -0.05 -0.07 -0.04 -0.04 2.03 1.83 3hwxR1 PRO 169 HD2 -0.05 0.24 0.07 -0.04 3.68 3.91 3hwxR1 PRO 169 HD3 -0.05 0.01 -0.36 -0.04 3.65 3.21 3hwxR1 PHE 170 H 0.04 0.59 0.21 -0.55 8.34 8.63 3hwxR1 PHE 170 HA -0.13 0.11 0.39 -0.75 4.62 4.23 3hwxR1 PHE 170 HB2 -0.04 -0.00 0.12 -0.04 3.15 3.18 3hwxR1 PHE 170 HB3 -0.08 0.01 -0.04 -0.04 3.06 2.90 3hwxR1 PHE 170 HD2 -0.08 -0.02 0.07 -0.04 7.28 7.21 3hwxR1 PHE 170 HE2 0.16 -0.02 0.00 -0.04 7.38 7.48 3hwxR1 PHE 170 HZ 0.29 -0.03 -0.08 -0.04 7.32 7.46 3hwxR1 ALA 171 H 0.01 0.20 0.09 -0.55 8.40 8.16 3hwxR1 ALA 171 HA 0.00 0.01 0.71 -0.75 4.34 4.32 3hwxR1 ALA 171 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 3hwxR1 GLU 172 H 0.01 0.07 0.14 -0.55 8.60 8.27 3hwxR1 GLU 172 HA -0.02 0.01 0.26 -0.75 4.29 3.79 3hwxR1 GLU 172 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 3hwxR1 GLU 172 HB3 0.01 0.00 0.09 -0.04 1.99 2.06 3hwxR1 GLU 172 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 3hwxR1 GLU 172 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 3hwxR1 PRO 173 HA 0.01 -0.03 0.39 -0.51 4.44 4.30 3hwxR1 PRO 173 HB2 0.00 0.03 -0.02 -0.04 2.28 2.25 3hwxR1 PRO 173 HB3 0.02 0.07 0.13 -0.04 2.02 2.19 3hwxR1 PRO 173 HG2 -0.01 -0.20 0.13 -0.04 2.03 1.91 3hwxR1 PRO 173 HG3 0.00 0.06 0.15 -0.04 2.03 2.19 3hwxR1 PRO 173 HD2 -0.01 0.16 0.20 -0.04 3.68 3.99 3hwxR1 PRO 173 HD3 -0.00 0.10 0.29 -0.04 3.65 4.01 3hwxR1 LEU 174 H -0.05 0.06 0.17 -0.55 8.37 8.00 3hwxR1 LEU 174 HA -0.20 0.29 0.82 -0.75 4.35 4.51 3hwxR1 LEU 174 HB2 -0.63 -0.02 -0.01 -0.04 1.64 0.93 3hwxR1 LEU 174 HB3 -0.40 0.02 0.07 -0.04 1.64 1.30 3hwxR1 LEU 174 HG -0.08 -0.21 -0.22 -0.04 1.64 1.08 3hwxR1 LEU 174 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.73 3hwxR1 LEU 174 HD23 -0.09 0.08 -0.29 -0.04 0.89 0.55 3hwxR1 TYR 175 H 0.02 -0.01 0.02 -0.55 8.29 7.77 3hwxR1 TYR 175 HA -0.02 0.37 0.79 -0.75 4.56 4.95 3hwxR1 TYR 175 HB2 -0.01 -0.04 0.08 -0.04 3.06 3.04 3hwxR1 TYR 175 HB3 -0.01 0.09 0.06 -0.04 2.98 3.08 3hwxR1 TYR 175 HD2 -0.01 0.00 -0.01 -0.04 7.15 7.08 3hwxR1 TYR 175 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 3hwxR1 MET 178 HA 0.02 -0.18 0.23 -0.75 4.52 3.84 3hwxR1 MET 178 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 3hwxR1 MET 178 HB3 0.01 0.03 0.02 -0.04 2.03 2.06 3hwxR1 MET 178 HG2 0.02 0.08 -0.10 -0.04 2.63 2.59 3hwxR1 MET 178 HG3 0.03 -0.26 0.11 -0.04 2.56 2.40 3hwxR1 MET 178 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 3hwxR1 ASP 179 H 0.03 -0.02 0.16 -0.55 8.40 8.01 3hwxR1 ASP 179 HA 0.02 0.24 0.68 -0.75 4.63 4.81 3hwxR1 ASP 179 HB2 0.02 -0.02 0.16 -0.04 2.71 2.83 3hwxR1 ASP 179 HB3 0.03 -0.36 0.08 -0.04 2.70 2.41 3hwxR1 ASP 180 H 0.02 0.20 0.12 -0.55 8.40 8.20 3hwxR1 ASP 180 HA 0.03 0.22 0.76 -0.75 4.63 4.90 3hwxR1 ASP 180 HB2 0.02 0.02 0.13 -0.04 2.71 2.83 3hwxR1 ASP 180 HB3 0.03 -0.01 0.19 -0.04 2.70 2.87 3hwxR1 THR 181 H 0.04 0.03 -0.48 -0.55 8.28 7.32 3hwxR1 THR 181 HA 0.01 0.12 0.29 -0.75 4.39 4.06 3hwxR1 THR 181 HB 0.06 -0.11 0.08 -0.04 4.32 4.31 3hwxR1 THR 181 HG23 -0.04 0.07 -0.18 -0.04 1.22 1.03 3hwxR1 GLY 182 H 0.14 0.10 -0.18 -0.55 8.43 7.95 3hwxR1 GLY 182 HA2 0.13 0.12 0.30 -0.51 4.01 4.05 3hwxR1 GLY 182 HA3 0.37 0.06 0.26 -0.51 4.01 4.19 3hwxR1 LEU 183 H 0.12 0.38 -0.68 -0.55 8.37 7.65 3hwxR1 LEU 183 HA 0.14 0.06 0.06 -0.75 4.35 3.86 3hwxR1 LEU 183 HB2 0.06 -0.02 0.01 -0.04 1.64 1.64 3hwxR1 LEU 183 HB3 0.06 0.07 0.09 -0.04 1.64 1.82 3hwxR1 LEU 183 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 3hwxR1 LEU 183 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 3hwxR1 LEU 183 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 3hwxR1 SER 184 H 0.13 0.24 0.04 -0.55 8.46 8.32 3hwxR1 SER 184 HA 0.10 0.09 0.46 -0.75 4.49 4.39 3hwxR1 SER 184 HB2 0.09 0.04 0.05 -0.04 3.95 4.10 3hwxR1 SER 184 HB3 0.08 0.02 0.09 -0.04 3.93 4.08 3hwxR1 TRP 185 H 0.36 0.12 -0.43 -0.55 7.97 7.47 3hwxR1 TRP 185 HA 0.09 0.07 0.50 -0.75 4.62 4.52 3hwxR1 TRP 185 HB2 0.07 -0.03 0.05 -0.04 3.23 3.28 3hwxR1 TRP 185 HB3 0.20 0.32 0.13 -0.04 3.23 3.84 3hwxR1 TRP 185 HD1 0.07 0.06 0.05 -0.04 7.22 7.36 3hwxR1 TRP 185 HE1 0.23 0.44 0.08 -0.04 10.20 10.90 3hwxR1 TRP 185 HE3 0.37 0.08 -0.11 -0.04 7.59 7.89 3hwxR1 TRP 185 HZ2 0.48 0.15 -0.08 -0.04 7.44 7.96 3hwxR1 TRP 185 HZ3 0.22 0.08 -0.34 -0.04 7.13 7.05 3hwxR1 TRP 185 HH2 0.05 0.04 0.01 -0.04 7.19 7.25 3hwxR1 GLN 186 H 0.44 0.35 -0.01 -0.55 8.47 8.71 3hwxR1 GLN 186 HA 0.17 0.05 0.51 -0.75 4.36 4.34 3hwxR1 GLN 186 HB2 0.11 0.08 0.15 -0.04 2.15 2.45 3hwxR1 GLN 186 HB3 -0.07 0.03 -0.06 -0.04 2.02 1.88 3hwxR1 GLN 186 HG2 0.50 0.03 -0.02 -0.04 2.40 2.87 3hwxR1 GLN 186 HG3 0.52 -0.01 -0.04 -0.04 2.39 2.82 3hwxR1 GLN 186 HE21 0.07 -0.00 -0.05 -0.04 6.97 6.95 3hwxR1 GLN 186 HE22 0.47 0.15 -0.04 -0.04 7.69 8.22 3hwxR1 GLN 187 H 0.13 0.65 -0.02 -0.55 8.47 8.68 3hwxR1 GLN 187 HA 0.19 0.07 0.33 -0.75 4.36 4.19 3hwxR1 GLN 187 HB2 0.09 -0.00 0.12 -0.04 2.15 2.32 3hwxR1 GLN 187 HB3 0.09 -0.04 0.10 -0.04 2.02 2.14 3hwxR1 GLN 187 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 3hwxR1 GLN 187 HG3 -0.00 0.06 0.04 -0.04 2.39 2.44 3hwxR1 GLN 187 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3hwxR1 GLN 187 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 3hwxR1 ARG 188 H 0.07 0.24 -1.01 -0.55 8.46 7.20 3hwxR1 ARG 188 HA 0.07 0.04 0.53 -0.75 4.34 4.22 3hwxR1 ARG 188 HB2 -0.16 0.26 0.12 -0.04 1.90 2.08 3hwxR1 ARG 188 HB3 -0.06 -0.11 0.15 -0.04 1.80 1.75 3hwxR1 ARG 188 HG2 0.07 0.52 0.20 -0.04 1.67 2.42 3hwxR1 ARG 188 HG3 0.03 -0.11 0.09 -0.04 1.67 1.63 3hwxR1 ARG 188 HD2 0.06 0.00 0.05 -0.04 3.22 3.29 3hwxR1 ARG 188 HD3 0.07 -0.04 0.00 -0.04 3.22 3.21 3hwxR1 LEU 189 H 0.17 0.54 -0.28 -0.55 8.37 8.26 3hwxR1 LEU 189 HA -0.06 0.10 0.74 -0.75 4.35 4.37 3hwxR1 LEU 189 HB2 0.12 0.15 0.06 -0.04 1.64 1.94 3hwxR1 LEU 189 HB3 -0.30 -0.07 0.09 -0.04 1.64 1.33 3hwxR1 LEU 189 HG -0.42 0.03 -0.04 -0.04 1.64 1.17 3hwxR1 LEU 189 HD13 -0.87 0.00 -0.05 -0.04 0.93 -0.03 3hwxR1 LEU 189 HD23 -1.42 -0.02 -0.17 -0.04 0.89 -0.76 3hwxR1 GLY 190 H 0.23 0.33 -0.33 -0.55 8.43 8.11 3hwxR1 GLY 190 HA2 0.20 0.09 0.31 -0.51 4.01 4.10 3hwxR1 GLY 190 HA3 0.21 -0.00 0.29 -0.51 4.01 4.00 3hwxR1 ASP 191 H 0.17 0.14 0.16 -0.55 8.40 8.32 3hwxR1 ASP 191 HA 0.21 0.10 0.43 -0.75 4.63 4.62 3hwxR1 ASP 191 HB2 0.08 0.04 0.12 -0.04 2.71 2.90 3hwxR1 ASP 191 HB3 0.10 -0.00 0.09 -0.04 2.70 2.84 3hwxR1 TRP 192 H 0.39 0.36 -0.33 -0.55 7.97 7.84 3hwxR1 TRP 192 HA 0.00 0.01 0.45 -0.75 4.62 4.33 3hwxR1 TRP 192 HB2 0.23 -0.02 0.10 -0.04 3.23 3.49 3hwxR1 TRP 192 HB3 0.02 0.11 0.04 -0.04 3.23 3.36 3hwxR1 TRP 192 HD1 0.09 0.02 -0.16 -0.04 7.22 7.13 3hwxR1 TRP 192 HE1 -0.00 -0.03 -0.03 -0.04 10.20 10.10 3hwxR1 TRP 192 HE3 -1.30 -0.02 -0.28 -0.04 7.59 5.95 3hwxR1 TRP 192 HZ2 -0.20 0.01 -0.09 -0.04 7.44 7.13 3hwxR1 TRP 192 HZ3 -2.19 -0.02 -0.11 -0.04 7.13 4.76 3hwxR1 TRP 192 HH2 -0.48 -0.03 -0.17 -0.04 7.19 6.47 3hwxR1 TRP 193 H 0.39 0.30 -0.38 -0.55 7.97 7.73 3hwxR1 TRP 193 HA -0.15 0.08 0.24 -0.75 4.62 4.04 3hwxR1 TRP 193 HB2 0.10 0.00 -0.01 -0.04 3.23 3.28 3hwxR1 TRP 193 HB3 0.03 -0.00 -0.01 -0.04 3.23 3.21 3hwxR1 TRP 193 HD1 0.19 0.15 -0.10 -0.04 7.22 7.42 3hwxR1 TRP 193 HE1 0.08 0.23 -0.05 -0.04 10.20 10.42 3hwxR1 TRP 193 HE3 0.02 0.05 0.00 -0.04 7.59 7.63 3hwxR1 TRP 193 HZ2 0.09 -0.07 -0.04 -0.04 7.44 7.38 3hwxR1 TRP 193 HZ3 0.12 0.06 -0.05 -0.04 7.13 7.22 3hwxR1 TRP 193 HH2 0.18 0.04 -0.28 -0.04 7.19 7.08 3hwxR1 GLN 194 H 0.09 0.44 -0.50 -0.55 8.47 7.96 3hwxR1 GLN 194 HA 0.00 0.11 0.67 -0.75 4.36 4.39 3hwxR1 GLN 194 HB2 0.05 0.09 0.10 -0.04 2.15 2.35 3hwxR1 GLN 194 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 3hwxR1 GLN 194 HG2 0.05 -0.07 0.00 -0.04 2.40 2.34 3hwxR1 GLN 194 HG3 0.04 0.04 -0.01 -0.04 2.39 2.42 3hwxR1 GLN 194 HE21 0.16 -0.04 -0.15 -0.04 6.97 6.90 3hwxR1 GLN 194 HE22 0.09 0.06 -0.16 -0.04 7.69 7.64 3hwxR1 ASP 195 H -0.29 0.63 -0.21 -0.55 8.40 7.98 3hwxR1 ASP 195 HA -0.12 0.09 0.49 -0.75 4.63 4.33 3hwxR1 ASP 195 HB2 -0.06 -0.02 -0.06 -0.04 2.71 2.54 3hwxR1 ASP 195 HB3 -0.25 0.12 0.11 -0.04 2.70 2.64 3hwxR1 ASP 196 H -0.15 0.03 0.19 -0.55 8.40 7.93 3hwxR1 ASP 196 HA -0.18 0.19 0.38 -0.75 4.63 4.27 3hwxR1 ASP 196 HB2 -0.09 -0.07 0.10 -0.04 2.71 2.60 3hwxR1 ASP 196 HB3 -0.09 -0.00 -0.03 -0.04 2.70 2.53 3hwxR1 LYS 197 H -0.20 -0.01 -0.04 -0.55 8.42 7.62 3hwxR1 LYS 197 HA -0.11 0.33 0.64 -0.75 4.32 4.42 3hwxR1 LYS 197 HB2 -0.03 -0.09 0.02 -0.04 1.87 1.74 3hwxR1 LYS 197 HB3 -0.02 0.13 0.05 -0.04 1.79 1.91 3hwxR1 LYS 197 HG2 -0.06 0.09 -0.07 -0.04 1.46 1.38 3hwxR1 LYS 197 HG3 -0.07 -0.15 -0.22 -0.04 1.46 0.98 3hwxR1 LYS 197 HD2 -0.04 -0.07 -0.00 -0.04 1.69 1.53 3hwxR1 LYS 197 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.62 3hwxR1 LYS 197 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 3hwxR1 LYS 197 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3hwxR1 PRO 198 HA 0.26 0.05 0.64 -0.51 4.44 4.88 3hwxR1 PRO 198 HB2 0.06 -0.11 -0.40 -0.04 2.28 1.79 3hwxR1 PRO 198 HB3 0.11 0.07 0.02 -0.04 2.02 2.19 3hwxR1 PRO 198 HG2 -0.11 -0.02 0.08 -0.04 2.03 1.93 3hwxR1 PRO 198 HG3 -0.68 0.22 0.08 -0.04 2.03 1.62 3hwxR1 PRO 198 HD2 -0.07 -0.02 0.19 -0.04 3.68 3.74 3hwxR1 PRO 198 HD3 -0.19 0.37 0.26 -0.04 3.65 4.05 3hwxR1 TRP 199 H 0.43 0.13 0.09 -0.55 7.97 8.08 3hwxR1 TRP 199 HA -0.01 0.08 0.52 -0.75 4.62 4.46 3hwxR1 TRP 199 HB2 -0.73 0.03 0.08 -0.04 3.23 2.57 3hwxR1 TRP 199 HB3 -0.25 -0.08 0.05 -0.04 3.23 2.91 3hwxR1 TRP 199 HD1 -0.17 -0.00 -0.20 -0.04 7.22 6.80 3hwxR1 TRP 199 HE1 -0.14 -0.04 -0.06 -0.04 10.20 9.92 3hwxR1 TRP 199 HE3 -0.87 0.05 0.02 -0.04 7.59 6.75 3hwxR1 TRP 199 HZ2 -0.13 -0.04 0.00 -0.04 7.44 7.24 3hwxR1 TRP 199 HZ3 -0.15 0.17 0.08 -0.04 7.13 7.19 3hwxR1 TRP 199 HH2 -0.11 0.04 0.03 -0.04 7.19 7.11 3hwxR1 LEU 200 H 0.25 0.15 -0.01 -0.55 8.37 8.21 3hwxR1 LEU 200 HA -0.02 0.15 0.78 -0.75 4.35 4.50 3hwxR1 LEU 200 HB2 0.17 -0.05 0.01 -0.04 1.64 1.73 3hwxR1 LEU 200 HB3 0.11 0.01 0.11 -0.04 1.64 1.83 3hwxR1 LEU 200 HG 0.05 0.05 -0.50 -0.04 1.64 1.20 3hwxR1 LEU 200 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3hwxR1 LEU 200 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 3hwxR1 ARG 201 H -0.01 0.19 -0.06 -0.55 8.46 8.02 3hwxR1 ARG 201 HA 0.06 0.19 0.78 -0.75 4.34 4.61 3hwxR1 ARG 201 HB2 -0.01 -0.05 0.12 -0.04 1.90 1.92 3hwxR1 ARG 201 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 3hwxR1 ARG 201 HG2 -0.00 0.08 -0.09 -0.04 1.67 1.62 3hwxR1 ARG 201 HG3 -0.01 0.02 -0.15 -0.04 1.67 1.48 3hwxR1 ARG 201 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3hwxR1 ARG 201 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 3hwxR1 GLU 202 H 0.06 0.33 -0.03 -0.55 8.60 8.43 3hwxR1 GLU 202 HA 0.03 0.07 0.76 -0.75 4.29 4.39 3hwxR1 GLU 202 HB2 0.05 -0.04 -0.24 -0.04 2.09 1.82 3hwxR1 GLU 202 HB3 0.06 0.06 0.00 -0.04 1.99 2.07 3hwxR1 GLU 202 HG2 0.04 0.10 -0.17 -0.04 2.34 2.26 3hwxR1 GLU 202 HG3 0.05 -0.04 -0.05 -0.04 2.34 2.26 3hwxR1 ALA 203 H 0.02 0.04 -0.09 -0.55 8.40 7.82 3hwxR1 ALA 203 HA 0.01 0.48 0.85 -0.75 4.34 4.93 3hwxR1 ALA 203 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 3hwxR1 PRO 204 HA 0.02 -0.03 0.39 -0.51 4.44 4.31 3hwxR1 PRO 204 HB2 0.03 0.06 -0.01 -0.04 2.28 2.32 3hwxR1 PRO 204 HB3 0.03 -0.05 0.09 -0.04 2.02 2.04 3hwxR1 PRO 204 HG2 0.04 0.09 -0.13 -0.04 2.03 1.99 3hwxR1 PRO 204 HG3 0.04 -0.01 -0.03 -0.04 2.03 1.98 3hwxR1 PRO 204 HD2 0.02 0.31 -0.09 -0.04 3.68 3.88 3hwxR1 PRO 204 HD3 0.03 -0.01 -0.11 -0.04 3.65 3.52 3hwxR1 ARG 205 H 0.03 0.05 0.19 -0.55 8.46 8.18 3hwxR1 ARG 205 HA 0.04 0.28 0.90 -0.75 4.34 4.81 3hwxR1 ARG 205 HB2 0.02 -0.09 0.11 -0.04 1.90 1.90 3hwxR1 ARG 205 HB3 0.03 -0.02 -0.10 -0.04 1.80 1.68 3hwxR1 ARG 205 HG2 0.01 0.07 0.02 -0.04 1.67 1.72 3hwxR1 ARG 205 HG3 0.01 0.09 -0.08 -0.04 1.67 1.66 3hwxR1 ARG 205 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 3hwxR1 ARG 205 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 3hwxR1 LEU 206 H 0.14 0.27 0.09 -0.55 8.37 8.32 3hwxR1 LEU 206 HA 0.05 0.13 0.98 -0.75 4.35 4.76 3hwxR1 LEU 206 HB2 0.10 0.05 -0.04 -0.04 1.64 1.71 3hwxR1 LEU 206 HB3 0.23 0.04 0.15 -0.04 1.64 2.02 3hwxR1 LEU 206 HG -0.04 -0.02 -0.26 -0.04 1.64 1.28 3hwxR1 LEU 206 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 3hwxR1 LEU 206 HD23 -0.26 0.00 -0.05 -0.04 0.89 0.55 3hwxR1 GLU 207 H 0.04 0.25 0.13 -0.55 8.60 8.46 3hwxR1 GLU 207 HA 0.06 0.27 0.85 -0.75 4.29 4.72 3hwxR1 GLU 207 HB2 0.03 -0.06 -0.07 -0.04 2.09 1.95 3hwxR1 GLU 207 HB3 0.04 0.15 -0.13 -0.04 1.99 2.02 3hwxR1 GLU 207 HG2 0.07 0.11 -0.03 -0.04 2.34 2.44 3hwxR1 GLU 207 HG3 0.04 -0.05 -0.19 -0.04 2.34 2.10 3hwxR1 SER 208 H 0.07 0.54 0.34 -0.55 8.46 8.86 3hwxR1 SER 208 HA 0.02 0.06 0.80 -0.75 4.49 4.62 3hwxR1 SER 208 HB2 0.11 0.06 0.10 -0.04 3.95 4.17 3hwxR1 SER 208 HB3 0.04 0.05 0.06 -0.04 3.93 4.04 3hwxR1 GLU 209 H 0.02 0.06 0.12 -0.55 8.60 8.26 3hwxR1 GLU 209 HA 0.02 0.10 0.42 -0.75 4.29 4.08 3hwxR1 GLU 209 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 3hwxR1 GLU 209 HB3 0.01 0.00 0.11 -0.04 1.99 2.07 3hwxR1 GLU 209 HG2 0.02 -0.00 -0.41 -0.04 2.34 1.91 3hwxR1 GLU 209 HG3 0.02 0.06 -0.00 -0.04 2.34 2.37 3hwxR1 LYS 210 H -0.01 0.09 0.12 -0.55 8.42 8.07 3hwxR1 LYS 210 HA 0.03 0.09 0.47 -0.75 4.32 4.16 3hwxR1 LYS 210 HB2 -0.07 0.01 0.14 -0.04 1.87 1.90 3hwxR1 LYS 210 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 3hwxR1 LYS 210 HG2 -0.03 0.01 -0.16 -0.04 1.46 1.24 3hwxR1 LYS 210 HG3 -0.26 0.14 0.03 -0.04 1.46 1.33 3hwxR1 LYS 210 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.54 3hwxR1 LYS 210 HD3 -0.06 -0.06 -0.06 -0.04 1.68 1.46 3hwxR1 LYS 210 HE2 -0.06 0.09 0.04 -0.04 2.99 3.02 3hwxR1 LYS 210 HE3 -0.11 0.05 0.06 -0.04 2.99 2.95 3hwxR1 GLN 211 H 0.55 0.22 0.09 -0.55 8.47 8.79 3hwxR1 GLN 211 HA 0.09 0.08 0.65 -0.75 4.36 4.43 3hwxR1 GLN 211 HB2 0.20 0.02 0.17 -0.04 2.15 2.49 3hwxR1 GLN 211 HB3 0.17 -0.06 0.01 -0.04 2.02 2.10 3hwxR1 GLN 211 HG2 -0.07 0.09 0.02 -0.04 2.40 2.39 3hwxR1 GLN 211 HG3 -0.51 0.02 -0.03 -0.04 2.39 1.82 3hwxR1 GLN 211 HE21 -0.09 -0.05 -0.11 -0.04 6.97 6.68 3hwxR1 GLN 211 HE22 0.00 0.32 -0.18 -0.04 7.69 7.78 3hwxR1 ARG 212 H 0.10 0.27 0.14 -0.55 8.46 8.42 3hwxR1 ARG 212 HA 0.03 0.11 0.30 -0.75 4.34 4.03 3hwxR1 ARG 212 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 3hwxR1 ARG 212 HB3 0.03 0.01 0.06 -0.04 1.80 1.86 3hwxR1 ARG 212 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 3hwxR1 ARG 212 HG3 0.02 0.10 0.02 -0.04 1.67 1.78 3hwxR1 ARG 212 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3hwxR1 ARG 212 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 3hwxR1 ASP 213 H 0.27 0.05 -0.41 -0.55 8.40 7.77 3hwxR1 ASP 213 HA 0.25 0.25 1.00 -0.75 4.63 5.37 3hwxR1 ASP 213 HB2 0.33 -0.01 0.15 -0.04 2.71 3.15 3hwxR1 ASP 213 HB3 0.19 0.03 -0.01 -0.04 2.70 2.88 3hwxR1 TRP 214 H 0.57 0.59 -0.17 -0.55 7.97 8.42 3hwxR1 TRP 214 HA 0.67 0.02 0.41 -0.75 4.62 4.97 3hwxR1 TRP 214 HB2 0.46 -0.04 0.11 -0.04 3.23 3.73 3hwxR1 TRP 214 HB3 0.40 0.11 0.12 -0.04 3.23 3.82 3hwxR1 TRP 214 HD1 0.53 0.02 -0.11 -0.04 7.22 7.62 3hwxR1 TRP 214 HE1 0.24 0.45 -0.45 -0.04 10.20 10.40 3hwxR1 TRP 214 HE3 0.48 -0.08 -0.02 -0.04 7.59 7.93 3hwxR1 TRP 214 HZ2 -0.13 0.07 -0.15 -0.04 7.44 7.18 3hwxR1 TRP 214 HZ3 0.22 -0.02 -0.14 -0.04 7.13 7.15 3hwxR1 TRP 214 HH2 -0.24 0.01 -0.09 -0.04 7.19 6.84 3hwxR1 PHE 215 H 0.46 0.15 -0.25 -0.55 8.34 8.14 3hwxR1 PHE 215 HA -0.23 0.13 0.30 -0.75 4.62 4.07 3hwxR1 PHE 215 HB2 0.10 -0.02 0.03 -0.04 3.15 3.22 3hwxR1 PHE 215 HB3 0.00 0.03 -0.02 -0.04 3.06 3.03 3hwxR1 PHE 215 HD2 0.10 -0.08 -0.10 -0.04 7.28 7.16 3hwxR1 PHE 215 HE2 0.19 0.04 -0.03 -0.04 7.38 7.54 3hwxR1 PHE 215 HZ 0.10 0.02 -0.02 -0.04 7.32 7.38 3hwxR1 PHE 216 H 0.37 0.11 -0.41 -0.55 8.34 7.86 3hwxR1 PHE 216 HA -0.10 0.09 0.56 -0.75 4.62 4.41 3hwxR1 PHE 216 HB2 -0.05 -0.05 0.06 -0.04 3.15 3.07 3hwxR1 PHE 216 HB3 -0.01 0.17 0.14 -0.04 3.06 3.33 3hwxR1 PHE 216 HD2 -0.81 0.01 -0.04 -0.04 7.28 6.40 3hwxR1 PHE 216 HE2 -1.11 -0.00 -0.05 -0.04 7.38 6.18 3hwxR1 PHE 216 HZ -0.46 0.00 -0.03 -0.04 7.32 6.78 3hwxR1 TRP 217 H 0.40 0.27 -0.11 -0.55 7.97 7.97 3hwxR1 TRP 217 HA -0.26 0.06 0.25 -0.75 4.62 3.92 3hwxR1 TRP 217 HB2 0.28 0.03 0.05 -0.04 3.23 3.55 3hwxR1 TRP 217 HB3 0.02 -0.01 -0.03 -0.04 3.23 3.17 3hwxR1 TRP 217 HD1 0.61 0.16 -0.08 -0.04 7.22 7.87 3hwxR1 TRP 217 HE1 0.43 -0.05 -0.06 -0.04 10.20 10.48 3hwxR1 TRP 217 HE3 -0.10 -0.02 -0.09 -0.04 7.59 7.34 3hwxR1 TRP 217 HZ2 0.29 -0.01 -0.07 -0.04 7.44 7.61 3hwxR1 TRP 217 HZ3 -0.01 0.02 -0.16 -0.04 7.13 6.95 3hwxR1 TRP 217 HH2 0.17 0.03 -0.09 -0.04 7.19 7.25 3hwxR1 ARG 218 H -0.53 0.55 -0.11 -0.55 8.46 7.82 3hwxR1 ARG 218 HA -0.47 0.05 0.38 -0.75 4.34 3.54 3hwxR1 ARG 218 HB2 -1.03 -0.04 0.10 -0.04 1.90 0.89 3hwxR1 ARG 218 HB3 -2.77 -0.00 0.04 -0.04 1.80 -0.97 3hwxR1 ARG 218 HG2 -0.67 0.05 0.02 -0.04 1.67 1.03 3hwxR1 ARG 218 HG3 -0.53 0.01 -0.17 -0.04 1.67 0.95 3hwxR1 ARG 218 HD2 -0.49 -0.00 -0.05 -0.04 3.22 2.64 3hwxR1 ARG 218 HD3 -0.94 -0.04 -0.18 -0.04 3.22 2.01 3hwxR1 GLN 219 H -0.25 0.17 -0.51 -0.55 8.47 7.34 3hwxR1 GLN 219 HA -0.11 0.17 0.79 -0.75 4.36 4.45 3hwxR1 GLN 219 HB2 -0.26 0.07 0.06 -0.04 2.15 1.98 3hwxR1 GLN 219 HB3 -0.16 -0.08 0.08 -0.04 2.02 1.82 3hwxR1 GLN 219 HG2 -0.19 0.01 -0.06 -0.04 2.40 2.12 3hwxR1 GLN 219 HG3 -0.22 0.13 -0.01 -0.04 2.39 2.24 3hwxR1 GLN 219 HE21 -0.10 -0.08 -0.00 -0.04 6.97 6.75 3hwxR1 GLN 219 HE22 -0.15 0.02 -0.02 -0.04 7.69 7.51 3hwxR1 LYS 220 H -0.13 0.20 -0.14 -0.55 8.42 7.79 3hwxR1 LYS 220 HA -0.24 0.06 0.57 -0.75 4.32 3.96 3hwxR1 LYS 220 HB2 -0.09 0.08 0.04 -0.04 1.87 1.86 3hwxR1 LYS 220 HB3 -0.24 -0.11 0.16 -0.04 1.79 1.56 3hwxR1 LYS 220 HG2 -0.66 0.13 0.07 -0.04 1.46 0.96 3hwxR1 LYS 220 HG3 -0.66 -0.06 0.01 -0.04 1.46 0.71 3hwxR1 LYS 220 HD2 -0.33 -0.02 0.05 -0.04 1.69 1.35 3hwxR1 LYS 220 HD3 -0.36 0.04 -0.12 -0.04 1.68 1.19 3hwxR1 LYS 220 HE2 -0.77 0.03 -0.02 -0.04 2.99 2.19 3hwxR1 LYS 220 HE3 -0.86 -0.04 -0.02 -0.04 2.99 2.03 3hwxR1 ARG 221 H -0.43 0.09 0.18 -0.55 8.46 7.74 3hwxR1 ARG 221 HA -0.92 0.18 0.62 -0.75 4.34 3.47 3hwxR1 ARG 221 HB2 -0.85 0.02 0.30 -0.04 1.90 1.32 3hwxR1 ARG 221 HB3 -2.43 0.03 0.06 -0.04 1.80 -0.59 3hwxR1 ARG 221 HG2 -1.32 0.04 0.06 -0.04 1.67 0.41 3hwxR1 ARG 221 HG3 -0.62 -0.04 0.09 -0.04 1.67 1.05 3hwxR1 ARG 221 HD2 -1.14 -0.03 -0.02 -0.04 3.22 1.99 3hwxR1 ARG 221 HD3 -0.40 -0.05 0.05 -0.04 3.22 2.77 3hwxR1 GLY 222 H -1.84 0.30 0.18 -0.55 8.43 6.52 3hwxR1 GLY 222 HA2 -0.88 0.29 0.97 -0.51 4.01 3.88 3hwxR1 GLY 222 HA3 -3.07 0.01 0.31 -0.51 4.01 0.75 3hwxR1 VAL 223 H -0.25 0.30 0.33 -0.55 8.24 8.06 3hwxR1 VAL 223 HA 0.12 0.16 0.58 -0.75 4.13 4.24 3hwxR1 VAL 223 HB 0.17 -0.06 0.08 -0.04 2.12 2.27 3hwxR1 VAL 223 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 3hwxR1 VAL 223 HG23 0.20 0.01 -0.07 -0.04 0.95 1.04 3hwxR1 VAL 224 H 0.19 0.74 0.20 -0.55 8.24 8.82 3hwxR1 VAL 224 HA 0.26 0.42 1.13 -0.75 4.13 5.19 3hwxR1 VAL 224 HB 0.27 -0.04 -0.01 -0.04 2.12 2.30 3hwxR1 VAL 224 HG13 0.31 -0.00 -0.18 -0.04 0.97 1.06 3hwxR1 VAL 224 HG23 0.58 -0.01 -0.17 -0.04 0.95 1.30 3hwxR1 VAL 225 H 0.12 0.56 0.31 -0.55 8.24 8.68 3hwxR1 VAL 225 HA 0.08 0.30 0.98 -0.75 4.13 4.74 3hwxR1 VAL 225 HB 0.12 -0.04 0.08 -0.04 2.12 2.24 3hwxR1 VAL 225 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.87 3hwxR1 VAL 225 HG23 0.20 0.01 -0.19 -0.04 0.95 0.92 3hwxR1 ALA 226 H 0.06 0.67 0.28 -0.55 8.40 8.86 3hwxR1 ALA 226 HA 0.04 0.30 1.04 -0.75 4.34 4.96 3hwxR1 ALA 226 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 3hwxR1 GLY 227 H 0.02 0.85 0.09 -0.55 8.43 8.84 3hwxR1 GLY 227 HA2 0.01 -0.08 0.53 -0.51 4.01 3.96 3hwxR1 GLY 227 HA3 0.01 0.03 0.07 -0.51 4.01 3.61 3hwxR1 ARG 228 H -0.01 0.55 0.16 -0.55 8.46 8.62 3hwxR1 ARG 228 HA -0.02 0.21 0.43 -0.75 4.34 4.21 3hwxR1 ARG 228 HB2 -0.02 -0.07 0.11 -0.04 1.90 1.88 3hwxR1 ARG 228 HB3 -0.01 0.01 0.17 -0.04 1.80 1.93 3hwxR1 ARG 228 HG2 -0.01 0.12 -0.10 -0.04 1.67 1.64 3hwxR1 ARG 228 HG3 -0.02 -0.01 0.07 -0.04 1.67 1.67 3hwxR1 ARG 228 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 3hwxR1 ARG 228 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 3hwxR1 MET 229 H -0.03 0.54 0.29 -0.55 8.47 8.73 3hwxR1 MET 229 HA -0.01 0.03 0.52 -0.75 4.52 4.29 3hwxR1 MET 229 HB2 -0.02 -0.24 0.14 -0.04 2.15 1.98 3hwxR1 MET 229 HB3 -0.03 0.07 -0.14 -0.04 2.03 1.90 3hwxR1 MET 229 HG2 -0.02 0.13 -0.27 -0.04 2.63 2.43 3hwxR1 MET 229 HG3 -0.02 0.19 -0.19 -0.04 2.56 2.51 3hwxR1 MET 229 HE3 -0.02 -0.01 -0.23 -0.04 2.10 1.79 3hwxR1 SER 230 H -0.01 -0.00 0.19 -0.55 8.46 8.08 3hwxR1 SER 230 HA -0.02 0.25 0.69 -0.75 4.49 4.66 3hwxR1 SER 230 HB2 0.01 0.10 0.19 -0.04 3.95 4.21 3hwxR1 SER 230 HB3 0.01 0.10 0.18 -0.04 3.93 4.18 3hwxR1 ALA 231 H -0.06 0.25 0.19 -0.55 8.40 8.23 3hwxR1 ALA 231 HA -0.04 0.12 0.46 -0.75 4.34 4.12 3hwxR1 ALA 231 HB3 -0.06 0.10 0.09 -0.04 1.41 1.50 3hwxR1 GLU 232 H -0.01 0.14 -0.04 -0.55 8.60 8.14 3hwxR1 GLU 232 HA -0.00 0.11 0.33 -0.75 4.29 3.97 3hwxR1 GLU 232 HB2 -0.00 -0.07 0.10 -0.04 2.09 2.07 3hwxR1 GLU 232 HB3 0.00 0.00 -0.02 -0.04 1.99 1.93 3hwxR1 GLU 232 HG2 -0.00 0.03 0.09 -0.04 2.34 2.42 3hwxR1 GLU 232 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 3hwxR1 GLU 233 H -0.01 0.03 -0.25 -0.55 8.60 7.82 3hwxR1 GLU 233 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 3hwxR1 GLU 233 HB2 -0.01 0.02 0.19 -0.04 2.09 2.25 3hwxR1 GLU 233 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 3hwxR1 GLU 233 HG2 -0.02 -0.10 0.08 -0.04 2.34 2.26 3hwxR1 GLU 233 HG3 -0.01 0.02 0.09 -0.04 2.34 2.40 3hwxR1 GLY 234 H -0.01 0.60 -0.23 -0.55 8.43 8.25 3hwxR1 GLY 234 HA2 0.01 -0.08 0.31 -0.51 4.01 3.74 3hwxR1 GLY 234 HA3 0.00 0.37 0.22 -0.51 4.01 4.08 3hwxR1 LYS 235 H 0.01 0.45 0.00 -0.55 8.42 8.32 3hwxR1 LYS 235 HA 0.03 0.02 0.43 -0.75 4.32 4.04 3hwxR1 LYS 235 HB2 0.01 0.14 0.23 -0.04 1.87 2.21 3hwxR1 LYS 235 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 3hwxR1 LYS 235 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.29 3hwxR1 LYS 235 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 3hwxR1 LYS 235 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.59 3hwxR1 LYS 235 HD3 0.01 0.07 -0.10 -0.04 1.68 1.61 3hwxR1 LYS 235 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 3hwxR1 LYS 235 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 3hwxR1 LYS 236 H 0.02 0.54 -0.11 -0.55 8.42 8.32 3hwxR1 LYS 236 HA 0.06 0.02 0.37 -0.75 4.32 4.02 3hwxR1 LYS 236 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 3hwxR1 LYS 236 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 3hwxR1 LYS 236 HG2 0.04 -0.01 0.03 -0.04 1.46 1.47 3hwxR1 LYS 236 HG3 0.02 0.02 0.02 -0.04 1.46 1.49 3hwxR1 LYS 236 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.51 3hwxR1 LYS 236 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3hwxR1 LYS 236 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 3hwxR1 LYS 236 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 3hwxR1 VAL 237 H 0.05 0.48 -0.32 -0.55 8.24 7.90 3hwxR1 VAL 237 HA 0.14 0.03 0.58 -0.75 4.13 4.13 3hwxR1 VAL 237 HB 0.05 0.10 0.12 -0.04 2.12 2.35 3hwxR1 VAL 237 HG13 0.15 -0.02 -0.10 -0.04 0.97 0.96 3hwxR1 VAL 237 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.87 3hwxR1 ALA 238 H 0.08 0.62 0.04 -0.55 8.40 8.60 3hwxR1 ALA 238 HA 0.11 -0.01 0.48 -0.75 4.34 4.16 3hwxR1 ALA 238 HB3 0.05 0.02 0.18 -0.04 1.41 1.63 3hwxR1 LEU 239 H 0.11 0.33 -0.32 -0.55 8.37 7.95 3hwxR1 LEU 239 HA 0.07 0.06 0.52 -0.75 4.35 4.24 3hwxR1 LEU 239 HB2 0.12 0.10 0.16 -0.04 1.64 1.98 3hwxR1 LEU 239 HB3 0.11 -0.02 -0.07 -0.04 1.64 1.62 3hwxR1 LEU 239 HG 0.05 0.07 -0.01 -0.04 1.64 1.71 3hwxR1 LEU 239 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 3hwxR1 LEU 239 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 3hwxR1 TRP 240 H 0.34 0.47 -0.06 -0.55 7.97 8.18 3hwxR1 TRP 240 HA 0.02 -0.01 0.40 -0.75 4.62 4.28 3hwxR1 TRP 240 HB2 0.07 0.17 0.23 -0.04 3.23 3.66 3hwxR1 TRP 240 HB3 0.08 0.08 0.18 -0.04 3.23 3.53 3hwxR1 TRP 240 HD1 0.07 -0.08 0.08 -0.04 7.22 7.25 3hwxR1 TRP 240 HE1 0.13 0.43 0.12 -0.04 10.20 10.83 3hwxR1 TRP 240 HE3 0.14 0.03 -0.11 -0.04 7.59 7.61 3hwxR1 TRP 240 HZ2 -0.33 0.13 -0.04 -0.04 7.44 7.15 3hwxR1 TRP 240 HZ3 0.27 -0.02 -0.09 -0.04 7.13 7.26 3hwxR1 TRP 240 HH2 0.34 -0.06 -0.08 -0.04 7.19 7.35 3hwxR1 ALA 241 H 0.29 0.56 -0.22 -0.55 8.40 8.47 3hwxR1 ALA 241 HA -0.07 0.01 0.40 -0.75 4.34 3.93 3hwxR1 ALA 241 HB3 0.20 0.03 -0.01 -0.04 1.41 1.59 3hwxR1 GLN 242 H 0.05 0.36 -0.24 -0.55 8.47 8.09 3hwxR1 GLN 242 HA -0.02 0.03 0.48 -0.75 4.36 4.10 3hwxR1 GLN 242 HB2 0.02 0.14 0.21 -0.04 2.15 2.48 3hwxR1 GLN 242 HB3 0.01 0.08 0.20 -0.04 2.02 2.26 3hwxR1 GLN 242 HG2 -0.02 -0.00 -0.02 -0.04 2.40 2.32 3hwxR1 GLN 242 HG3 -0.02 -0.05 0.07 -0.04 2.39 2.35 3hwxR1 GLN 242 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 3hwxR1 GLN 242 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.64 3hwxR1 THR 243 H -0.05 0.55 -0.10 -0.55 8.28 8.13 3hwxR1 THR 243 HA -0.08 -0.01 0.45 -0.75 4.39 3.99 3hwxR1 THR 243 HB -0.15 0.09 0.10 -0.04 4.32 4.32 3hwxR1 THR 243 HG23 -0.14 0.03 -0.45 -0.04 1.22 0.61 3hwxR1 LEU 244 H -0.37 0.35 -0.16 -0.55 8.37 7.64 3hwxR1 LEU 244 HA -0.45 0.24 0.63 -0.75 4.35 4.01 3hwxR1 LEU 244 HB2 -0.86 -0.02 0.14 -0.04 1.64 0.85 3hwxR1 LEU 244 HB3 -1.71 0.00 0.03 -0.04 1.64 -0.07 3hwxR1 LEU 244 HG -0.88 -0.07 0.11 -0.04 1.64 0.75 3hwxR1 LEU 244 HD13 -1.76 -0.01 -0.06 -0.04 0.93 -0.94 3hwxR1 LEU 244 HD23 -0.97 0.04 0.13 -0.04 0.89 0.05 3hwxR1 GLY 245 H -0.14 0.26 -0.43 -0.55 8.43 7.58 3hwxR1 GLY 245 HA2 0.00 -0.00 0.29 -0.51 4.01 3.79 3hwxR1 GLY 245 HA3 0.07 0.06 0.22 -0.51 4.01 3.85 3hwxR1 TRP 246 H 0.04 0.21 -0.14 -0.55 7.97 7.53 3hwxR1 TRP 246 HA 0.08 0.21 0.86 -0.75 4.62 5.03 3hwxR1 TRP 246 HB2 0.04 -0.06 -0.08 -0.04 3.23 3.09 3hwxR1 TRP 246 HB3 0.13 -0.07 -0.33 -0.04 3.23 2.92 3hwxR1 TRP 246 HD1 0.29 0.10 -0.59 -0.04 7.22 6.98 3hwxR1 TRP 246 HE1 -0.03 0.29 0.03 -0.04 10.20 10.46 3hwxR1 TRP 246 HE3 0.11 -0.02 -0.21 -0.04 7.59 7.43 3hwxR1 TRP 246 HZ2 -0.17 0.22 -0.07 -0.04 7.44 7.38 3hwxR1 TRP 246 HZ3 0.23 -0.08 -0.12 -0.04 7.13 7.12 3hwxR1 TRP 246 HH2 -0.02 -0.06 -0.26 -0.04 7.19 6.80 3hwxR1 PRO 247 HA -0.09 0.05 0.46 -0.51 4.44 4.36 3hwxR1 PRO 247 HB2 -0.16 -0.02 -0.05 -0.04 2.28 2.01 3hwxR1 PRO 247 HB3 -0.34 -0.02 0.08 -0.04 2.02 1.70 3hwxR1 PRO 247 HG2 -0.11 -0.06 0.21 -0.04 2.03 2.03 3hwxR1 PRO 247 HG3 -0.53 0.01 0.11 -0.04 2.03 1.59 3hwxR1 PRO 247 HD2 0.05 0.39 0.35 -0.04 3.68 4.43 3hwxR1 PRO 247 HD3 -0.67 0.09 0.26 -0.04 3.65 3.29 3hwxR1 LEU 248 H 0.01 0.14 0.07 -0.55 8.37 8.04 3hwxR1 LEU 248 HA 0.11 0.43 0.98 -0.75 4.35 5.12 3hwxR1 LEU 248 HB2 0.11 0.09 -0.05 -0.04 1.64 1.75 3hwxR1 LEU 248 HB3 0.06 -0.06 0.13 -0.04 1.64 1.74 3hwxR1 LEU 248 HG 0.08 -0.14 -0.38 -0.04 1.64 1.17 3hwxR1 LEU 248 HD13 0.14 0.05 -0.28 -0.04 0.93 0.79 3hwxR1 LEU 248 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.85 3hwxR1 ILE 249 H 0.06 0.50 0.13 -0.55 8.25 8.39 3hwxR1 ILE 249 HA 0.13 0.09 0.81 -0.75 4.18 4.46 3hwxR1 ILE 249 HB -0.01 -0.03 0.17 -0.04 1.89 1.98 3hwxR1 ILE 249 HG12 -0.02 -0.02 -0.04 -0.04 1.49 1.36 3hwxR1 ILE 249 HG13 0.04 0.01 -0.09 -0.04 1.21 1.13 3hwxR1 ILE 249 HG23 -0.13 -0.01 -0.12 -0.04 0.93 0.62 3hwxR1 ILE 249 HD13 -0.42 0.01 -0.09 -0.04 0.88 0.34 3hwxR1 GLY 250 H 0.07 0.21 0.10 -0.55 8.43 8.25 3hwxR1 GLY 250 HA2 0.04 0.16 0.89 -0.51 4.01 4.59 3hwxR1 GLY 250 HA3 0.04 -0.04 0.26 -0.51 4.01 3.75 3hwxR1 ASP 251 H 0.01 0.90 0.34 -0.55 8.40 9.10 3hwxR1 ASP 251 HA -0.02 0.05 0.79 -0.75 4.63 4.70 3hwxR1 ASP 251 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 3hwxR1 ASP 251 HB3 -0.01 0.10 0.07 -0.04 2.70 2.82 3hwxR1 VAL 252 H -0.03 0.10 0.18 -0.55 8.24 7.94 3hwxR1 VAL 252 HA -0.03 0.10 0.30 -0.75 4.13 3.75 3hwxR1 VAL 252 HB -0.04 0.07 -0.09 -0.04 2.12 2.02 3hwxR1 VAL 252 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 3hwxR1 VAL 252 HG23 -0.04 -0.01 0.14 -0.04 0.95 1.00 3hwxR1 LEU 253 H -0.03 -0.01 -0.48 -0.55 8.37 7.30 3hwxR1 LEU 253 HA -0.06 0.13 0.17 -0.75 4.35 3.84 3hwxR1 LEU 253 HB2 -0.03 0.04 -0.15 -0.04 1.64 1.45 3hwxR1 LEU 253 HB3 -0.05 0.07 0.07 -0.04 1.64 1.70 3hwxR1 LEU 253 HG -0.04 -0.15 -0.04 -0.04 1.64 1.36 3hwxR1 LEU 253 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 3hwxR1 LEU 253 HD23 -0.07 0.00 -0.16 -0.04 0.89 0.61 3hwxR1 SER 254 H -0.02 0.58 -0.42 -0.55 8.46 8.05 3hwxR1 SER 254 HA -0.02 0.25 0.48 -0.75 4.49 4.45 3hwxR1 SER 254 HB2 0.01 -0.06 -0.04 -0.04 3.95 3.81 3hwxR1 SER 254 HB3 0.00 0.12 -0.04 -0.04 3.93 3.98 3hwxR1 GLN 255 H -0.02 0.22 -0.03 -0.55 8.47 8.10 3hwxR1 GLN 255 HA -0.00 0.10 0.25 -0.75 4.36 3.95 3hwxR1 GLN 255 HB2 -0.03 0.14 -0.02 -0.04 2.15 2.21 3hwxR1 GLN 255 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 3hwxR1 GLN 255 HG2 -0.05 0.27 0.01 -0.04 2.40 2.59 3hwxR1 GLN 255 HG3 -0.05 -0.06 -0.35 -0.04 2.39 1.89 3hwxR1 GLN 255 HE21 -0.06 0.13 -0.71 -0.04 6.97 6.28 3hwxR1 GLN 255 HE22 -0.04 0.21 -0.62 -0.04 7.69 7.20 3hwxR1 THR 256 H 0.01 0.00 -0.17 -0.55 8.28 7.57 3hwxR1 THR 256 HA 0.02 0.26 0.55 -0.75 4.39 4.46 3hwxR1 THR 256 HB 0.05 0.05 0.06 -0.04 4.32 4.43 3hwxR1 THR 256 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 3hwxR1 GLY 257 H 0.01 0.07 -0.11 -0.55 8.43 7.85 3hwxR1 GLY 257 HA2 -0.01 0.36 0.35 -0.51 4.01 4.21 3hwxR1 GLY 257 HA3 0.00 0.11 0.65 -0.51 4.01 4.27 3hwxR1 GLN 258 H 0.02 -0.12 -0.22 -0.55 8.47 7.59 3hwxR1 GLN 258 HA 0.04 -0.01 0.27 -0.75 4.36 3.90 3hwxR1 GLN 258 HB2 0.01 0.05 -0.03 -0.04 2.15 2.15 3hwxR1 GLN 258 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 3hwxR1 GLN 258 HG2 0.02 0.04 -0.13 -0.04 2.40 2.28 3hwxR1 GLN 258 HG3 0.01 -0.13 -0.05 -0.04 2.39 2.18 3hwxR1 GLN 258 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 3hwxR1 GLN 258 HE22 -0.01 0.07 -0.39 -0.04 7.69 7.32 3hwxR1 PRO 259 HA -0.01 0.14 0.32 -0.51 4.44 4.38 3hwxR1 PRO 259 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 3hwxR1 PRO 259 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 3hwxR1 PRO 259 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 3hwxR1 PRO 259 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 3hwxR1 PRO 259 HD2 0.04 0.03 0.07 -0.04 3.68 3.78 3hwxR1 PRO 259 HD3 0.03 0.15 -0.23 -0.04 3.65 3.56 3hwxR1 LEU 260 H 0.06 0.10 -0.28 -0.55 8.37 7.70 3hwxR1 LEU 260 HA -0.08 0.22 0.79 -0.75 4.35 4.53 3hwxR1 LEU 260 HB2 0.21 -0.03 0.10 -0.04 1.64 1.88 3hwxR1 LEU 260 HB3 -0.36 -0.03 0.06 -0.04 1.64 1.27 3hwxR1 LEU 260 HG -0.08 -0.03 -0.25 -0.04 1.64 1.24 3hwxR1 LEU 260 HD13 -0.19 -0.01 -0.18 -0.04 0.93 0.51 3hwxR1 LEU 260 HD23 -0.29 0.04 -0.12 -0.04 0.89 0.48 3hwxR1 PRO 261 HA 0.12 -0.06 0.19 -0.51 4.44 4.18 3hwxR1 PRO 261 HB2 0.07 -0.00 -0.11 -0.04 2.28 2.19 3hwxR1 PRO 261 HB3 0.04 0.14 0.10 -0.04 2.02 2.25 3hwxR1 PRO 261 HG2 0.06 -0.02 -0.11 -0.04 2.03 1.91 3hwxR1 PRO 261 HG3 0.02 0.05 -0.02 -0.04 2.03 2.03 3hwxR1 PRO 261 HD2 -0.00 -0.00 -0.09 -0.04 3.68 3.55 3hwxR1 PRO 261 HD3 0.01 0.31 -0.19 -0.04 3.65 3.74 3hwxR1 CYS 262 H 0.06 0.26 0.14 -0.55 8.50 8.42 3hwxR1 CYS 262 HA -0.01 0.10 0.45 -0.75 4.58 4.37 3hwxR1 CYS 262 HB2 0.16 -0.05 0.28 -0.04 2.97 3.32 3hwxR1 CYS 262 HB3 0.03 0.13 0.24 -0.04 2.97 3.33 3hwxR1 ALA 263 H -0.11 0.21 -0.02 -0.55 8.40 7.94 3hwxR1 ALA 263 HA -2.53 0.12 0.47 -0.75 4.34 1.65 3hwxR1 ALA 263 HB3 -0.57 0.04 0.04 -0.04 1.41 0.87 3hwxR1 ASP 264 H -0.24 0.15 -0.34 -0.55 8.40 7.42 3hwxR1 ASP 264 HA -0.23 -0.04 0.27 -0.75 4.63 3.87 3hwxR1 ASP 264 HB2 -0.12 -0.01 0.00 -0.04 2.71 2.54 3hwxR1 ASP 264 HB3 -0.10 0.12 -0.02 -0.04 2.70 2.66 3hwxR1 LEU 265 H -0.20 0.39 -0.42 -0.55 8.37 7.59 3hwxR1 LEU 265 HA -0.08 0.20 0.97 -0.75 4.35 4.69 3hwxR1 LEU 265 HB2 0.03 0.07 0.12 -0.04 1.64 1.81 3hwxR1 LEU 265 HB3 -0.01 0.01 -0.03 -0.04 1.64 1.57 3hwxR1 LEU 265 HG -0.05 -0.05 -0.06 -0.04 1.64 1.44 3hwxR1 LEU 265 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 3hwxR1 LEU 265 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 3hwxR1 TRP 266 H -0.01 0.49 0.13 -0.55 7.97 8.04 3hwxR1 TRP 266 HA -0.04 0.08 0.19 -0.75 4.62 4.09 3hwxR1 TRP 266 HB2 -0.07 -0.08 0.04 -0.04 3.23 3.08 3hwxR1 TRP 266 HB3 -0.05 0.07 -0.02 -0.04 3.23 3.19 3hwxR1 TRP 266 HD1 -0.06 0.15 -0.11 -0.04 7.22 7.17 3hwxR1 TRP 266 HE1 -0.07 0.57 -0.30 -0.04 10.20 10.36 3hwxR1 TRP 266 HE3 -0.13 -0.07 -0.37 -0.04 7.59 6.99 3hwxR1 TRP 266 HZ2 -0.13 0.05 -0.02 -0.04 7.44 7.30 3hwxR1 TRP 266 HZ3 -0.29 0.00 -0.11 -0.04 7.13 6.69 3hwxR1 TRP 266 HH2 -0.28 0.00 -0.10 -0.04 7.19 6.77 3hwxR1 LEU 267 H -0.70 0.48 -0.38 -0.55 8.37 7.23 3hwxR1 LEU 267 HA -0.11 0.05 0.55 -0.75 4.35 4.08 3hwxR1 LEU 267 HB2 -0.49 0.18 -0.06 -0.04 1.64 1.23 3hwxR1 LEU 267 HB3 -0.23 0.01 -0.03 -0.04 1.64 1.35 3hwxR1 LEU 267 HG -1.76 -0.05 -0.05 -0.04 1.64 -0.26 3hwxR1 LEU 267 HD13 -0.57 -0.02 -0.18 -0.04 0.93 0.11 3hwxR1 LEU 267 HD23 -0.58 0.00 -0.07 -0.04 0.89 0.20 3hwxR1 GLY 268 H -0.06 0.74 -0.45 -0.55 8.43 8.12 3hwxR1 GLY 268 HA2 0.00 0.08 0.67 -0.51 4.01 4.25 3hwxR1 GLY 268 HA3 -0.03 0.01 0.29 -0.51 4.01 3.78 3hwxR1 ASN 269 H 0.07 0.37 -0.30 -0.55 8.53 8.12 3hwxR1 ASN 269 HA 0.05 0.30 1.02 -0.75 4.76 5.38 3hwxR1 ASN 269 HB2 0.09 0.15 0.03 -0.04 2.88 3.10 3hwxR1 ASN 269 HB3 0.12 -0.07 0.23 -0.04 2.79 3.02 3hwxR1 ASN 269 HD21 0.06 0.38 -0.21 -0.04 7.03 7.22 3hwxR1 ASN 269 HD22 0.06 0.25 -0.09 -0.04 7.74 7.92 3hwxR1 ALA 270 H 0.06 0.35 0.14 -0.55 8.40 8.41 3hwxR1 ALA 270 HA 0.08 0.06 0.32 -0.75 4.34 4.04 3hwxR1 ALA 270 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 3hwxR1 LYS 271 H 0.06 0.11 -0.50 -0.55 8.42 7.54 3hwxR1 LYS 271 HA 0.05 0.07 0.39 -0.75 4.32 4.07 3hwxR1 LYS 271 HB2 0.04 0.04 0.05 -0.04 1.87 1.95 3hwxR1 LYS 271 HB3 0.02 -0.02 0.00 -0.04 1.79 1.74 3hwxR1 LYS 271 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 3hwxR1 LYS 271 HG3 0.04 0.05 -0.02 -0.04 1.46 1.49 3hwxR1 LYS 271 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 3hwxR1 LYS 271 HD3 0.02 -0.01 0.00 -0.04 1.68 1.64 3hwxR1 LYS 271 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 3hwxR1 LYS 271 HE3 0.03 0.14 -0.02 -0.04 2.99 3.10 3hwxR1 ALA 272 H 0.09 0.33 -0.03 -0.55 8.40 8.24 3hwxR1 ALA 272 HA 0.04 -0.05 0.44 -0.75 4.34 4.02 3hwxR1 ALA 272 HB3 0.27 0.02 0.10 -0.04 1.41 1.76 3hwxR1 THR 273 H 0.13 0.40 -0.12 -0.55 8.28 8.14 3hwxR1 THR 273 HA 0.28 0.02 0.33 -0.75 4.39 4.27 3hwxR1 THR 273 HB 0.14 0.08 -0.04 -0.04 4.32 4.47 3hwxR1 THR 273 HG23 0.25 0.00 -0.08 -0.04 1.22 1.35 3hwxR1 SER 274 H 0.11 0.39 -0.32 -0.55 8.46 8.09 3hwxR1 SER 274 HA 0.12 0.07 0.40 -0.75 4.49 4.33 3hwxR1 SER 274 HB2 0.07 0.01 0.07 -0.04 3.95 4.07 3hwxR1 SER 274 HB3 0.07 -0.03 0.03 -0.04 3.93 3.96 3hwxR1 GLU 275 H 0.08 0.46 -0.04 -0.55 8.60 8.55 3hwxR1 GLU 275 HA 0.13 0.00 0.45 -0.75 4.29 4.12 3hwxR1 GLU 275 HB2 0.01 0.04 0.22 -0.04 2.09 2.32 3hwxR1 GLU 275 HB3 -0.02 0.09 0.21 -0.04 1.99 2.23 3hwxR1 GLU 275 HG2 -0.12 0.08 0.02 -0.04 2.34 2.28 3hwxR1 GLU 275 HG3 0.06 0.05 0.15 -0.04 2.34 2.56 3hwxR1 LEU 276 H 0.16 0.54 -0.18 -0.55 8.37 8.34 3hwxR1 LEU 276 HA 0.33 -0.01 0.16 -0.75 4.35 4.07 3hwxR1 LEU 276 HB2 0.51 0.14 0.06 -0.04 1.64 2.31 3hwxR1 LEU 276 HB3 0.69 -0.02 0.04 -0.04 1.64 2.31 3hwxR1 LEU 276 HG -0.02 0.16 -0.02 -0.04 1.64 1.72 3hwxR1 LEU 276 HD13 -1.27 -0.02 -0.09 -0.04 0.93 -0.49 3hwxR1 LEU 276 HD23 -0.14 -0.03 -0.04 -0.04 0.89 0.65 3hwxR1 GLN 277 H 0.22 0.35 -0.74 -0.55 8.47 7.76 3hwxR1 GLN 277 HA 0.17 0.01 0.29 -0.75 4.36 4.07 3hwxR1 GLN 277 HB2 0.15 0.08 0.24 -0.04 2.15 2.58 3hwxR1 GLN 277 HB3 0.10 -0.03 0.05 -0.04 2.02 2.10 3hwxR1 GLN 277 HG2 0.07 -0.02 0.10 -0.04 2.40 2.51 3hwxR1 GLN 277 HG3 0.10 -0.01 0.04 -0.04 2.39 2.49 3hwxR1 GLN 277 HE21 0.06 -0.09 -0.02 -0.04 6.97 6.89 3hwxR1 GLN 277 HE22 0.07 0.04 0.02 -0.04 7.69 7.78 3hwxR1 GLN 278 H 0.21 0.48 -0.31 -0.55 8.47 8.30 3hwxR1 GLN 278 HA -0.00 0.07 0.73 -0.75 4.36 4.40 3hwxR1 GLN 278 HB2 0.21 0.24 0.18 -0.04 2.15 2.74 3hwxR1 GLN 278 HB3 -0.12 -0.09 0.09 -0.04 2.02 1.86 3hwxR1 GLN 278 HG2 -0.01 -0.08 0.08 -0.04 2.40 2.36 3hwxR1 GLN 278 HG3 0.05 0.01 -0.02 -0.04 2.39 2.39 3hwxR1 GLN 278 HE21 0.07 -0.10 -0.01 -0.04 6.97 6.89 3hwxR1 GLN 278 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.68 3hwxR1 ALA 279 H 0.18 0.45 -0.21 -0.55 8.40 8.27 3hwxR1 ALA 279 HA -0.38 0.04 0.43 -0.75 4.34 3.67 3hwxR1 ALA 279 HB3 0.21 -0.01 0.00 -0.04 1.41 1.58 3hwxR1 GLN 280 H -0.31 0.83 0.47 -0.55 8.47 8.92 3hwxR1 GLN 280 HA -0.03 0.17 1.07 -0.75 4.36 4.82 3hwxR1 GLN 280 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 3hwxR1 GLN 280 HB3 0.10 -0.09 0.13 -0.04 2.02 2.12 3hwxR1 GLN 280 HG2 -0.12 0.15 -0.06 -0.04 2.40 2.33 3hwxR1 GLN 280 HG3 -0.28 0.02 0.21 -0.04 2.39 2.30 3hwxR1 GLN 280 HE21 -0.11 -0.04 0.04 -0.04 6.97 6.82 3hwxR1 GLN 280 HE22 -0.02 -0.00 0.06 -0.04 7.69 7.69 3hwxR1 ILE 281 H -0.27 0.30 0.23 -0.55 8.25 7.96 3hwxR1 ILE 281 HA -0.28 0.27 0.88 -0.75 4.18 4.29 3hwxR1 ILE 281 HB -0.01 -0.03 -0.06 -0.04 1.89 1.75 3hwxR1 ILE 281 HG12 -0.77 -0.04 -0.13 -0.04 1.49 0.50 3hwxR1 ILE 281 HG13 -0.54 -0.04 -0.31 -0.04 1.21 0.28 3hwxR1 ILE 281 HG23 -0.47 0.00 -0.15 -0.04 0.93 0.27 3hwxR1 ILE 281 HD13 -1.12 0.00 -0.10 -0.04 0.88 -0.37 3hwxR1 VAL 282 H -0.35 0.49 0.27 -0.55 8.24 8.10 3hwxR1 VAL 282 HA -0.19 0.10 0.83 -0.75 4.13 4.13 3hwxR1 VAL 282 HB -0.66 -0.00 0.18 -0.04 2.12 1.60 3hwxR1 VAL 282 HG13 -0.39 -0.02 -0.21 -0.04 0.97 0.32 3hwxR1 VAL 282 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 3hwxR1 VAL 283 H 0.01 0.63 0.24 -0.55 8.24 8.57 3hwxR1 VAL 283 HA -0.03 0.15 1.04 -0.75 4.13 4.54 3hwxR1 VAL 283 HB 0.47 0.02 0.15 -0.04 2.12 2.72 3hwxR1 VAL 283 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.94 3hwxR1 VAL 283 HG23 0.21 -0.00 -0.14 -0.04 0.95 0.98 3hwxR1 GLN 284 H -0.05 0.71 0.28 -0.55 8.47 8.87 3hwxR1 GLN 284 HA 0.05 0.16 1.01 -0.75 4.36 4.82 3hwxR1 GLN 284 HB2 0.14 -0.04 0.06 -0.04 2.15 2.26 3hwxR1 GLN 284 HB3 0.18 -0.01 0.22 -0.04 2.02 2.37 3hwxR1 GLN 284 HG2 0.07 0.17 -0.25 -0.04 2.40 2.35 3hwxR1 GLN 284 HG3 0.13 -0.13 -0.10 -0.04 2.39 2.25 3hwxR1 GLN 284 HE21 0.05 -0.16 0.09 -0.04 6.97 6.92 3hwxR1 GLN 284 HE22 0.04 1.31 0.26 -0.04 7.69 9.26 3hwxR1 LEU 285 H 0.02 0.79 0.37 -0.55 8.37 9.00 3hwxR1 LEU 285 HA -0.16 0.22 1.04 -0.75 4.35 4.69 3hwxR1 LEU 285 HB2 -0.03 0.00 0.20 -0.04 1.64 1.78 3hwxR1 LEU 285 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.50 3hwxR1 LEU 285 HG -0.14 -0.02 -0.03 -0.04 1.64 1.41 3hwxR1 LEU 285 HD13 -0.48 -0.01 -0.03 -0.04 0.93 0.37 3hwxR1 LEU 285 HD23 -0.04 0.02 -0.35 -0.04 0.89 0.47 3hwxR1 GLY 286 H -0.09 0.67 0.33 -0.55 8.43 8.80 3hwxR1 GLY 286 HA2 -0.04 0.01 0.46 -0.51 4.01 3.93 3hwxR1 GLY 286 HA3 -0.02 0.18 0.61 -0.51 4.01 4.26 3hwxR1 SER 287 H -0.01 0.27 0.22 -0.55 8.46 8.39 3hwxR1 SER 287 HA 0.02 0.15 0.65 -0.75 4.49 4.55 3hwxR1 SER 287 HB2 -0.00 -0.10 0.17 -0.04 3.95 3.98 3hwxR1 SER 287 HB3 -0.00 0.13 -0.15 -0.04 3.93 3.87 3hwxR1 SER 288 H -0.00 0.22 0.14 -0.55 8.46 8.27 3hwxR1 SER 288 HA -0.01 0.11 0.36 -0.75 4.49 4.20 3hwxR1 SER 288 HB2 -0.01 0.08 0.30 -0.04 3.95 4.28 3hwxR1 SER 288 HB3 -0.01 0.04 0.16 -0.04 3.93 4.08 3hwxR1 LEU 289 H 0.01 0.09 -0.04 -0.55 8.37 7.88 3hwxR1 LEU 289 HA 0.00 0.01 0.42 -0.75 4.35 4.03 3hwxR1 LEU 289 HB2 0.02 0.05 -0.09 -0.04 1.64 1.58 3hwxR1 LEU 289 HB3 0.02 -0.11 -0.07 -0.04 1.64 1.44 3hwxR1 LEU 289 HG 0.08 0.03 -0.15 -0.04 1.64 1.55 3hwxR1 LEU 289 HD13 0.04 0.00 -0.30 -0.04 0.93 0.63 3hwxR1 LEU 289 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 3hwxR1 THR 290 H -0.02 -0.02 0.14 -0.55 8.28 7.84 3hwxR1 THR 290 HA -0.02 0.26 0.40 -0.75 4.39 4.28 3hwxR1 THR 290 HB -0.03 -0.12 0.17 -0.04 4.32 4.29 3hwxR1 THR 290 HG23 -0.03 0.03 -0.26 -0.04 1.22 0.91 3hwxR1 GLY 291 H -0.03 0.01 0.07 -0.55 8.43 7.92 3hwxR1 GLY 291 HA2 -0.04 0.11 0.23 -0.51 4.01 3.80 3hwxR1 GLY 291 HA3 -0.06 0.01 0.25 -0.51 4.01 3.69 3hwxR1 LYS 292 H -0.04 0.17 0.16 -0.55 8.42 8.16 3hwxR1 LYS 292 HA -0.01 0.16 0.31 -0.75 4.32 4.02 3hwxR1 LYS 292 HB2 -0.02 -0.00 0.12 -0.04 1.87 1.93 3hwxR1 LYS 292 HB3 -0.03 0.06 0.05 -0.04 1.79 1.83 3hwxR1 LYS 292 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 3hwxR1 LYS 292 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 3hwxR1 LYS 292 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3hwxR1 LYS 292 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 3hwxR1 LYS 292 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3hwxR1 LYS 292 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3hwxR1 ARG 293 H -0.06 0.07 -0.14 -0.55 8.46 7.78 3hwxR1 ARG 293 HA -0.01 0.17 0.37 -0.75 4.34 4.12 3hwxR1 ARG 293 HB2 -0.15 -0.02 -0.09 -0.04 1.90 1.60 3hwxR1 ARG 293 HB3 -0.08 0.13 -0.17 -0.04 1.80 1.65 3hwxR1 ARG 293 HG2 -0.07 0.00 0.07 -0.04 1.67 1.63 3hwxR1 ARG 293 HG3 -0.09 0.33 0.01 -0.04 1.67 1.88 3hwxR1 ARG 293 HD2 -0.03 0.09 -0.05 -0.04 3.22 3.19 3hwxR1 ARG 293 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.01 3hwxR1 LEU 294 H -0.04 0.04 -0.49 -0.55 8.37 7.33 3hwxR1 LEU 294 HA 0.08 0.17 0.32 -0.75 4.35 4.16 3hwxR1 LEU 294 HB2 -0.10 -0.02 -0.12 -0.04 1.64 1.36 3hwxR1 LEU 294 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.54 3hwxR1 LEU 294 HG 0.07 0.03 -0.31 -0.04 1.64 1.39 3hwxR1 LEU 294 HD13 0.16 0.02 -0.10 -0.04 0.93 0.98 3hwxR1 LEU 294 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.64 3hwxR1 LEU 295 H 0.02 0.30 -0.21 -0.55 8.37 7.94 3hwxR1 LEU 295 HA 0.04 0.06 0.40 -0.75 4.35 4.10 3hwxR1 LEU 295 HB2 0.01 0.02 0.09 -0.04 1.64 1.72 3hwxR1 LEU 295 HB3 -0.00 0.03 -0.03 -0.04 1.64 1.59 3hwxR1 LEU 295 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 3hwxR1 LEU 295 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.73 3hwxR1 LEU 295 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 3hwxR1 GLN 296 H 0.03 0.52 -0.14 -0.55 8.47 8.33 3hwxR1 GLN 296 HA 0.02 0.01 0.27 -0.75 4.36 3.90 3hwxR1 GLN 296 HB2 0.04 0.03 0.15 -0.04 2.15 2.33 3hwxR1 GLN 296 HB3 0.06 0.05 -0.08 -0.04 2.02 2.00 3hwxR1 GLN 296 HG2 0.01 -0.00 0.00 -0.04 2.40 2.37 3hwxR1 GLN 296 HG3 0.01 -0.04 0.04 -0.04 2.39 2.36 3hwxR1 GLN 296 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 3hwxR1 GLN 296 HE22 0.03 0.07 -0.04 -0.04 7.69 7.72 3hwxR1 TRP 297 H 0.23 0.46 -0.33 -0.55 7.97 7.78 3hwxR1 TRP 297 HA 0.02 0.03 0.30 -0.75 4.62 4.22 3hwxR1 TRP 297 HB2 -0.04 0.06 0.09 -0.04 3.23 3.31 3hwxR1 TRP 297 HB3 -0.02 0.00 0.07 -0.04 3.23 3.24 3hwxR1 TRP 297 HD1 0.04 -0.00 0.00 -0.04 7.22 7.21 3hwxR1 TRP 297 HE1 0.07 0.05 -0.05 -0.04 10.20 10.24 3hwxR1 TRP 297 HE3 0.04 0.04 -0.19 -0.04 7.59 7.44 3hwxR1 TRP 297 HZ2 0.06 0.10 -0.06 -0.04 7.44 7.51 3hwxR1 TRP 297 HZ3 0.05 -0.04 -0.13 -0.04 7.13 6.97 3hwxR1 TRP 297 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 3hwxR1 GLN 298 H 0.12 0.42 -0.44 -0.55 8.47 8.02 3hwxR1 GLN 298 HA -0.33 0.05 0.42 -0.75 4.36 3.74 3hwxR1 GLN 298 HB2 0.19 0.07 0.10 -0.04 2.15 2.47 3hwxR1 GLN 298 HB3 0.03 0.06 0.14 -0.04 2.02 2.21 3hwxR1 GLN 298 HG2 -0.00 0.05 -0.08 -0.04 2.40 2.32 3hwxR1 GLN 298 HG3 0.19 -0.03 -0.03 -0.04 2.39 2.47 3hwxR1 GLN 298 HE21 -0.05 -0.00 0.02 -0.04 6.97 6.90 3hwxR1 GLN 298 HE22 0.10 0.03 -0.05 -0.04 7.69 7.73 3hwxR1 ALA 299 H -0.04 0.48 -0.02 -0.55 8.40 8.28 3hwxR1 ALA 299 HA -0.14 -0.02 0.40 -0.75 4.34 3.82 3hwxR1 ALA 299 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.34 3hwxR1 SER 300 H -0.16 0.10 -0.69 -0.55 8.46 7.17 3hwxR1 SER 300 HA -0.07 0.10 0.49 -0.75 4.49 4.25 3hwxR1 SER 300 HB2 -0.04 -0.08 -0.01 -0.04 3.95 3.78 3hwxR1 SER 300 HB3 -0.04 -0.08 -0.07 -0.04 3.93 3.70 3hwxR1 CYS 301 H -0.50 0.32 -0.01 -0.55 8.50 7.76 3hwxR1 CYS 301 HA -0.31 -0.02 0.49 -0.75 4.58 3.98 3hwxR1 CYS 301 HB2 -0.70 -0.04 0.02 -0.04 2.97 2.20 3hwxR1 CYS 301 HB3 -2.07 0.09 0.14 -0.04 2.97 1.08 3hwxR1 GLU 302 H -0.09 0.12 -0.00 -0.55 8.60 8.08 3hwxR1 GLU 302 HA 0.06 0.15 0.67 -0.75 4.29 4.42 3hwxR1 GLU 302 HB2 0.00 -0.03 0.14 -0.04 2.09 2.16 3hwxR1 GLU 302 HB3 0.03 -0.04 0.14 -0.04 1.99 2.07 3hwxR1 GLU 302 HG2 0.03 0.01 -0.03 -0.04 2.34 2.31 3hwxR1 GLU 302 HG3 -0.01 0.19 -0.32 -0.04 2.34 2.17 3hwxR1 PRO 303 HA 0.00 0.23 0.69 -0.51 4.44 4.85 3hwxR1 PRO 303 HB2 -0.07 0.14 -0.17 -0.04 2.28 2.14 3hwxR1 PRO 303 HB3 -0.06 0.02 -0.37 -0.04 2.02 1.57 3hwxR1 PRO 303 HG2 -0.07 -0.01 -0.27 -0.04 2.03 1.64 3hwxR1 PRO 303 HG3 -0.15 -0.06 -0.14 -0.04 2.03 1.65 3hwxR1 PRO 303 HD2 -0.20 0.18 -0.23 -0.04 3.68 3.40 3hwxR1 PRO 303 HD3 -0.17 0.05 -0.18 -0.04 3.65 3.31 3hwxR1 GLU 304 H 0.08 0.21 0.31 -0.55 8.60 8.65 3hwxR1 GLU 304 HA 0.12 0.00 0.49 -0.75 4.29 4.15 3hwxR1 GLU 304 HB2 0.33 0.08 0.20 -0.04 2.09 2.66 3hwxR1 GLU 304 HB3 0.44 -0.07 -0.08 -0.04 1.99 2.23 3hwxR1 GLU 304 HG2 0.20 -0.03 0.09 -0.04 2.34 2.56 3hwxR1 GLU 304 HG3 0.16 0.03 0.10 -0.04 2.34 2.58 3hwxR1 GLU 305 H -0.05 0.40 -0.13 -0.55 8.60 8.27 3hwxR1 GLU 305 HA 0.05 0.24 0.56 -0.75 4.29 4.39 3hwxR1 GLU 305 HB2 -0.70 -0.06 -0.06 -0.04 2.09 1.23 3hwxR1 GLU 305 HB3 0.03 -0.07 -0.05 -0.04 1.99 1.85 3hwxR1 GLU 305 HG2 0.05 0.09 0.00 -0.04 2.34 2.44 3hwxR1 GLU 305 HG3 -0.03 -0.00 -0.40 -0.04 2.34 1.86 3hwxR1 TYR 306 H 0.22 0.61 0.42 -0.55 8.29 8.99 3hwxR1 TYR 306 HA -0.06 0.13 0.94 -0.75 4.56 4.81 3hwxR1 TYR 306 HB2 -0.23 0.06 -0.04 -0.04 3.06 2.81 3hwxR1 TYR 306 HB3 0.04 -0.04 0.00 -0.04 2.98 2.94 3hwxR1 TYR 306 HD2 -0.33 0.03 -0.31 -0.04 7.15 6.50 3hwxR1 TYR 306 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.62 3hwxR1 TRP 307 H -0.01 0.80 0.42 -0.55 7.97 8.62 3hwxR1 TRP 307 HA 0.03 0.24 1.05 -0.75 4.62 5.19 3hwxR1 TRP 307 HB2 -0.05 -0.01 0.16 -0.04 3.23 3.29 3hwxR1 TRP 307 HB3 -0.09 -0.01 -0.05 -0.04 3.23 3.03 3hwxR1 TRP 307 HD1 -0.08 -0.06 -0.73 -0.04 7.22 6.31 3hwxR1 TRP 307 HE1 -0.36 0.01 -0.14 -0.04 10.20 9.67 3hwxR1 TRP 307 HE3 0.19 0.02 -0.10 -0.04 7.59 7.66 3hwxR1 TRP 307 HZ2 -0.18 -0.02 -0.12 -0.04 7.44 7.09 3hwxR1 TRP 307 HZ3 0.18 0.04 -0.07 -0.04 7.13 7.24 3hwxR1 TRP 307 HH2 0.54 -0.06 -0.10 -0.04 7.19 7.53 3hwxR1 ILE 308 H 0.10 0.33 0.23 -0.55 8.25 8.37 3hwxR1 ILE 308 HA 0.05 0.28 0.88 -0.75 4.18 4.65 3hwxR1 ILE 308 HB 0.04 -0.05 0.11 -0.04 1.89 1.94 3hwxR1 ILE 308 HG12 0.47 0.10 -0.19 -0.04 1.49 1.82 3hwxR1 ILE 308 HG13 0.22 0.01 -0.24 -0.04 1.21 1.16 3hwxR1 ILE 308 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 3hwxR1 ILE 308 HD13 0.04 -0.05 -0.23 -0.04 0.88 0.60 3hwxR1 VAL 309 H -0.20 0.80 0.37 -0.55 8.24 8.66 3hwxR1 VAL 309 HA -0.37 0.25 0.87 -0.75 4.13 4.13 3hwxR1 VAL 309 HB -0.71 -0.02 0.16 -0.04 2.12 1.51 3hwxR1 VAL 309 HG13 -0.94 -0.01 -0.15 -0.04 0.97 -0.17 3hwxR1 VAL 309 HG23 -1.63 -0.01 -0.14 -0.04 0.95 -0.87 3hwxR1 ASP 310 H -0.17 0.52 0.30 -0.55 8.40 8.50 3hwxR1 ASP 310 HA -0.09 -0.06 0.54 -0.75 4.63 4.26 3hwxR1 ASP 310 HB2 -0.07 0.12 -0.15 -0.04 2.71 2.57 3hwxR1 ASP 310 HB3 -0.05 0.12 -0.12 -0.04 2.70 2.61 3hwxR1 ASP 311 H -0.01 0.09 0.13 -0.55 8.40 8.07 3hwxR1 ASP 311 HA 0.06 -0.04 0.49 -0.75 4.63 4.38 3hwxR1 ASP 311 HB2 0.13 0.09 0.11 -0.04 2.71 3.00 3hwxR1 ASP 311 HB3 0.04 -0.13 -0.28 -0.04 2.70 2.30 3hwxR1 ILE 312 H -0.01 0.06 -0.52 -0.55 8.25 7.24 3hwxR1 ILE 312 HA 0.03 0.22 0.76 -0.75 4.18 4.43 3hwxR1 ILE 312 HB 0.00 0.04 0.04 -0.04 1.89 1.94 3hwxR1 ILE 312 HG12 -0.02 -0.17 -0.12 -0.04 1.49 1.14 3hwxR1 ILE 312 HG13 -0.03 0.25 -0.34 -0.04 1.21 1.05 3hwxR1 ILE 312 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3hwxR1 ILE 312 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 3hwxR1 GLU 313 H -0.09 0.13 0.05 -0.55 8.60 8.15 3hwxR1 GLU 313 HA -0.11 0.11 0.49 -0.75 4.29 4.03 3hwxR1 GLU 313 HB2 -0.11 0.04 0.03 -0.04 2.09 2.01 3hwxR1 GLU 313 HB3 -0.10 -0.08 0.04 -0.04 1.99 1.82 3hwxR1 GLU 313 HG2 -0.20 -0.03 -0.04 -0.04 2.34 2.03 3hwxR1 GLU 313 HG3 -0.40 0.02 -0.11 -0.04 2.34 1.81 3hwxR1 GLY 314 H -0.06 0.03 0.08 -0.55 8.43 7.93 3hwxR1 GLY 314 HA2 -0.04 -0.09 0.34 -0.51 4.01 3.71 3hwxR1 GLY 314 HA3 -0.04 0.20 0.52 -0.51 4.01 4.19 3hwxR1 ARG 315 H -0.02 0.05 0.11 -0.55 8.46 8.05 3hwxR1 ARG 315 HA -0.01 0.06 0.58 -0.75 4.34 4.21 3hwxR1 ARG 315 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 3hwxR1 ARG 315 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 3hwxR1 ARG 315 HG2 0.00 0.04 0.04 -0.04 1.67 1.71 3hwxR1 ARG 315 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.66 3hwxR1 ARG 315 HD2 0.06 0.03 0.00 -0.04 3.22 3.28 3hwxR1 ARG 315 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 3hwxR1 LEU 316 H -0.02 -0.08 0.17 -0.55 8.37 7.89 3hwxR1 LEU 316 HA -0.02 0.17 0.65 -0.75 4.35 4.39 3hwxR1 LEU 316 HB2 -0.01 0.01 -0.11 -0.04 1.64 1.49 3hwxR1 LEU 316 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.55 3hwxR1 LEU 316 HG -0.02 0.23 -0.75 -0.04 1.64 1.06 3hwxR1 LEU 316 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.62 3hwxR1 LEU 316 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3hwxR1 ASP 317 H -0.05 -0.05 0.09 -0.55 8.40 7.85 3hwxR1 ASP 317 HA -0.14 0.26 0.86 -0.75 4.63 4.86 3hwxR1 ASP 317 HB2 -0.16 0.13 -0.01 -0.04 2.71 2.63 3hwxR1 ASP 317 HB3 -0.10 0.02 0.18 -0.04 2.70 2.76 3hwxR1 PRO 318 HA -0.33 0.11 0.40 -0.51 4.44 4.12 3hwxR1 PRO 318 HB2 -0.15 0.04 -0.08 -0.04 2.28 2.05 3hwxR1 PRO 318 HB3 -0.11 0.03 0.06 -0.04 2.02 1.96 3hwxR1 PRO 318 HG2 -0.08 0.01 0.01 -0.04 2.03 1.93 3hwxR1 PRO 318 HG3 -0.07 0.06 -0.02 -0.04 2.03 1.96 3hwxR1 PRO 318 HD2 -0.12 0.09 0.15 -0.04 3.68 3.76 3hwxR1 PRO 318 HD3 -0.09 0.37 -0.09 -0.04 3.65 3.80 3hwxR1 ALA 319 H -0.39 -0.03 -0.57 -0.55 8.40 6.86 3hwxR1 ALA 319 HA -0.37 0.22 0.83 -0.75 4.34 4.26 3hwxR1 ALA 319 HB3 -0.33 0.03 -0.08 -0.04 1.41 0.99 3hwxR1 HIS 320 H -0.49 0.11 -0.20 -0.55 8.41 7.29 3hwxR1 HIS 320 HA -0.11 0.00 0.29 -0.75 4.63 4.06 3hwxR1 HIS 320 HB2 -0.13 0.14 -0.18 -0.04 3.26 3.05 3hwxR1 HIS 320 HB3 -0.08 -0.04 0.04 -0.04 3.20 3.08 3hwxR1 HIS 320 HD2 -0.09 0.03 -0.20 -0.04 6.97 6.67 3hwxR1 HIS 320 HE1 -0.05 -0.06 -0.05 -0.04 7.75 7.54 3hwxR1 HIS 321 H -0.08 -0.08 -0.06 -0.55 8.41 7.65 3hwxR1 HIS 321 HA -0.04 0.17 0.22 -0.75 4.63 4.23 3hwxR1 HIS 321 HB2 -0.16 -0.12 -0.05 -0.04 3.26 2.88 3hwxR1 HIS 321 HB3 0.04 0.15 -0.03 -0.04 3.20 3.32 3hwxR1 HIS 321 HD2 -0.05 -0.03 0.00 -0.04 6.97 6.85 3hwxR1 HIS 321 HE1 -0.31 0.08 -0.08 -0.04 7.75 7.39 3hwxR1 ARG 322 H 0.15 0.17 0.15 -0.55 8.46 8.38 3hwxR1 ARG 322 HA 0.08 0.04 0.64 -0.75 4.34 4.34 3hwxR1 ARG 322 HB2 0.08 0.00 0.17 -0.04 1.90 2.11 3hwxR1 ARG 322 HB3 0.10 0.15 0.09 -0.04 1.80 2.10 3hwxR1 ARG 322 HG2 0.08 -0.04 0.11 -0.04 1.67 1.78 3hwxR1 ARG 322 HG3 0.06 -0.04 0.11 -0.04 1.67 1.76 3hwxR1 ARG 322 HD2 0.06 -0.04 0.05 -0.04 3.22 3.26 3hwxR1 ARG 322 HD3 0.09 0.15 0.07 -0.04 3.22 3.49 3hwxR1 GLY 323 H 0.08 0.20 0.25 -0.55 8.43 8.41 3hwxR1 GLY 323 HA2 0.12 -0.03 0.31 -0.51 4.01 3.90 3hwxR1 GLY 323 HA3 0.21 0.19 0.94 -0.51 4.01 4.84 3hwxR1 ARG 324 H 0.13 0.55 0.31 -0.55 8.46 8.90 3hwxR1 ARG 324 HA -0.10 0.16 0.87 -0.75 4.34 4.52 3hwxR1 ARG 324 HB2 -0.86 -0.03 0.02 -0.04 1.90 0.99 3hwxR1 ARG 324 HB3 -0.41 -0.01 0.00 -0.04 1.80 1.34 3hwxR1 ARG 324 HG2 -0.26 0.03 -0.10 -0.04 1.67 1.30 3hwxR1 ARG 324 HG3 -0.20 -0.06 -0.37 -0.04 1.67 1.00 3hwxR1 ARG 324 HD2 -2.35 0.00 -0.09 -0.04 3.22 0.74 3hwxR1 ARG 324 HD3 -0.71 -0.02 -0.08 -0.04 3.22 2.37 3hwxR1 ARG 325 H -0.10 0.19 0.10 -0.55 8.46 8.10 3hwxR1 ARG 325 HA -0.05 0.14 0.85 -0.75 4.34 4.52 3hwxR1 ARG 325 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.81 3hwxR1 ARG 325 HB3 -0.04 -0.06 0.14 -0.04 1.80 1.80 3hwxR1 ARG 325 HG2 -0.03 -0.08 -0.15 -0.04 1.67 1.37 3hwxR1 ARG 325 HG3 -0.05 0.01 -0.20 -0.04 1.67 1.39 3hwxR1 ARG 325 HD2 -0.01 -0.10 0.10 -0.04 3.22 3.17 3hwxR1 ARG 325 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 3hwxR1 LEU 326 H -0.14 0.55 0.22 -0.55 8.37 8.46 3hwxR1 LEU 326 HA -0.07 0.09 0.69 -0.75 4.35 4.30 3hwxR1 LEU 326 HB2 -0.26 -0.01 0.03 -0.04 1.64 1.36 3hwxR1 LEU 326 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 3hwxR1 LEU 326 HG -0.30 -0.09 -0.16 -0.04 1.64 1.05 3hwxR1 LEU 326 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.65 3hwxR1 LEU 326 HD23 -0.19 0.02 -0.14 -0.04 0.89 0.55 3hwxR1 ILE 327 H -0.01 0.10 0.18 -0.55 8.25 7.97 3hwxR1 ILE 327 HA -0.04 0.47 0.84 -0.75 4.18 4.68 3hwxR1 ILE 327 HB -0.02 -0.12 0.06 -0.04 1.89 1.76 3hwxR1 ILE 327 HG12 -0.09 -0.08 -0.10 -0.04 1.49 1.18 3hwxR1 ILE 327 HG13 -0.07 0.32 -0.11 -0.04 1.21 1.30 3hwxR1 ILE 327 HG23 -0.06 0.03 -0.23 -0.04 0.93 0.63 3hwxR1 ILE 327 HD13 -0.06 -0.07 -0.17 -0.04 0.88 0.54 3hwxR1 ALA 328 H 0.01 0.33 -0.15 -0.55 8.40 8.04 3hwxR1 ALA 328 HA 0.09 0.09 0.53 -0.75 4.34 4.29 3hwxR1 ALA 328 HB3 0.19 0.04 -0.15 -0.04 1.41 1.46 3hwxR1 ASN 329 H 0.06 0.21 0.13 -0.55 8.53 8.39 3hwxR1 ASN 329 HA 0.02 0.04 0.67 -0.75 4.76 4.74 3hwxR1 ASN 329 HB2 0.02 0.18 0.19 -0.04 2.88 3.22 3hwxR1 ASN 329 HB3 0.03 0.02 0.16 -0.04 2.79 2.97 3hwxR1 ASN 329 HD21 0.01 -0.02 0.08 -0.04 7.03 7.05 3hwxR1 ASN 329 HD22 0.01 0.15 0.12 -0.04 7.74 7.97 3hwxR1 ILE 330 H -0.00 0.13 0.21 -0.55 8.25 8.04 3hwxR1 ILE 330 HA -0.01 0.15 0.28 -0.75 4.18 3.84 3hwxR1 ILE 330 HB -0.03 -0.09 0.20 -0.04 1.89 1.93 3hwxR1 ILE 330 HG12 -0.16 0.05 -0.01 -0.04 1.49 1.34 3hwxR1 ILE 330 HG13 -0.11 0.04 -0.01 -0.04 1.21 1.10 3hwxR1 ILE 330 HG23 -0.08 0.03 -0.17 -0.04 0.93 0.66 3hwxR1 ILE 330 HD13 -0.06 0.01 0.09 -0.04 0.88 0.87 3hwxR1 ALA 331 H 0.00 0.08 -0.01 -0.55 8.40 7.93 3hwxR1 ALA 331 HA -0.02 0.12 0.40 -0.75 4.34 4.09 3hwxR1 ALA 331 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 3hwxR1 ASP 332 H 0.03 0.06 -0.27 -0.55 8.40 7.67 3hwxR1 ASP 332 HA -0.01 0.05 0.29 -0.75 4.63 4.21 3hwxR1 ASP 332 HB2 0.06 0.13 0.01 -0.04 2.71 2.86 3hwxR1 ASP 332 HB3 0.02 0.04 -0.05 -0.04 2.70 2.66 3hwxR1 TRP 333 H 0.17 0.21 -0.76 -0.55 7.97 7.05 3hwxR1 TRP 333 HA -0.05 0.01 0.12 -0.75 4.62 3.95 3hwxR1 TRP 333 HB2 -0.06 0.09 -0.07 -0.04 3.23 3.15 3hwxR1 TRP 333 HB3 -0.16 0.09 0.12 -0.04 3.23 3.24 3hwxR1 TRP 333 HD1 0.02 0.02 -0.17 -0.04 7.22 7.05 3hwxR1 TRP 333 HE1 -0.14 -0.02 -0.12 -0.04 10.20 9.88 3hwxR1 TRP 333 HE3 -0.52 0.03 -0.26 -0.04 7.59 6.80 3hwxR1 TRP 333 HZ2 -0.23 -0.05 -0.09 -0.04 7.44 7.02 3hwxR1 TRP 333 HZ3 -0.84 0.04 -0.10 -0.04 7.13 6.19 3hwxR1 TRP 333 HH2 -0.06 -0.00 -0.09 -0.04 7.19 6.99 3hwxR1 LEU 334 H 0.10 0.54 0.08 -0.55 8.37 8.54 3hwxR1 LEU 334 HA -0.44 0.11 0.40 -0.75 4.35 3.66 3hwxR1 LEU 334 HB2 -0.13 0.06 0.11 -0.04 1.64 1.63 3hwxR1 LEU 334 HB3 -0.37 -0.02 -0.00 -0.04 1.64 1.21 3hwxR1 LEU 334 HG -0.18 0.16 0.02 -0.04 1.64 1.61 3hwxR1 LEU 334 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 3hwxR1 LEU 334 HD23 -1.44 -0.01 -0.02 -0.04 0.89 -0.63 3hwxR1 GLU 335 H -0.07 0.50 -0.36 -0.55 8.60 8.12 3hwxR1 GLU 335 HA -0.00 -0.01 0.31 -0.75 4.29 3.84 3hwxR1 GLU 335 HB2 -0.04 0.11 0.10 -0.04 2.09 2.21 3hwxR1 GLU 335 HB3 -0.04 -0.05 -0.05 -0.04 1.99 1.82 3hwxR1 GLU 335 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 3hwxR1 GLU 335 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.24 3hwxR1 LEU 336 H -0.25 0.43 -0.16 -0.55 8.37 7.83 3hwxR1 LEU 336 HA -0.23 0.01 0.57 -0.75 4.35 3.95 3hwxR1 LEU 336 HB2 -0.27 -0.00 0.07 -0.04 1.64 1.39 3hwxR1 LEU 336 HB3 -0.73 0.10 0.07 -0.04 1.64 1.03 3hwxR1 LEU 336 HG -0.65 -0.04 0.01 -0.04 1.64 0.92 3hwxR1 LEU 336 HD13 -0.16 -0.02 0.04 -0.04 0.93 0.75 3hwxR1 LEU 336 HD23 -0.26 -0.04 -0.09 -0.04 0.89 0.46 3hwxR1 HIS 337 H -0.48 0.45 -0.27 -0.55 8.41 7.56 3hwxR1 HIS 337 HA -0.16 0.10 0.79 -0.75 4.63 4.61 3hwxR1 HIS 337 HB2 -1.64 -0.01 0.09 -0.04 3.26 1.66 3hwxR1 HIS 337 HB3 -2.12 -0.06 0.06 -0.04 3.20 1.04 3hwxR1 HIS 337 HD2 -0.23 0.03 0.03 -0.04 6.97 6.76 3hwxR1 HIS 337 HE1 -0.63 0.05 -0.10 -0.04 7.75 7.03 3hwxR1 PRO 338 HA 0.47 0.07 0.27 -0.51 4.44 4.74 3hwxR1 PRO 338 HB2 0.16 0.06 -0.02 -0.04 2.28 2.44 3hwxR1 PRO 338 HB3 0.15 0.04 0.06 -0.04 2.02 2.23 3hwxR1 PRO 338 HG2 0.21 -0.02 -0.05 -0.04 2.03 2.12 3hwxR1 PRO 338 HG3 0.16 -0.00 -0.00 -0.04 2.03 2.15 3hwxR1 PRO 338 HD2 0.51 -0.01 -0.02 -0.04 3.68 4.12 3hwxR1 PRO 338 HD3 0.14 0.22 -0.32 -0.04 3.65 3.64 3hwxR1 ALA 339 H 0.31 0.02 0.15 -0.55 8.40 8.34 3hwxR1 ALA 339 HA -0.22 0.08 0.50 -0.75 4.34 3.95 3hwxR1 ALA 339 HB3 -0.43 0.00 0.06 -0.04 1.41 1.00 3hwxR1 GLU 340 H -0.32 0.19 0.12 -0.55 8.60 8.04 3hwxR1 GLU 340 HA -0.16 0.07 0.73 -0.75 4.29 4.18 3hwxR1 GLU 340 HB2 -0.31 -0.01 0.01 -0.04 2.09 1.74 3hwxR1 GLU 340 HB3 -0.27 0.08 -0.11 -0.04 1.99 1.65 3hwxR1 GLU 340 HG2 -0.16 0.04 -0.04 -0.04 2.34 2.14 3hwxR1 GLU 340 HG3 -0.22 -0.05 0.01 -0.04 2.34 2.05 3hwxR1 LYS 341 H -0.12 0.06 0.04 -0.55 8.42 7.84 3hwxR1 LYS 341 HA -0.12 0.28 0.58 -0.75 4.32 4.31 3hwxR1 LYS 341 HB2 -0.07 -0.07 0.16 -0.04 1.87 1.85 3hwxR1 LYS 341 HB3 -0.07 0.03 0.07 -0.04 1.79 1.78 3hwxR1 LYS 341 HG2 -0.07 0.03 -0.03 -0.04 1.46 1.36 3hwxR1 LYS 341 HG3 -0.06 -0.04 0.07 -0.04 1.46 1.38 3hwxR1 LYS 341 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.58 3hwxR1 LYS 341 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.59 3hwxR1 LYS 341 HE2 -0.05 0.07 0.00 -0.04 2.99 2.98 3hwxR1 LYS 341 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3hwxR1 ARG 342 H -0.13 0.75 0.43 -0.55 8.46 8.96 3hwxR1 ARG 342 HA -0.07 -0.01 0.72 -0.75 4.34 4.23 3hwxR1 ARG 342 HB2 -0.14 0.23 0.04 -0.04 1.90 1.99 3hwxR1 ARG 342 HB3 -0.05 -0.07 0.08 -0.04 1.80 1.73 3hwxR1 ARG 342 HG2 -0.13 -0.00 -0.21 -0.04 1.67 1.29 3hwxR1 ARG 342 HG3 -0.21 0.03 -0.49 -0.04 1.67 0.96 3hwxR1 ARG 342 HD2 -0.21 -0.12 -0.15 -0.04 3.22 2.69 3hwxR1 ARG 342 HD3 -0.13 0.25 0.09 -0.04 3.22 3.39 3hwxR1 GLN 343 H -0.00 0.07 0.12 -0.55 8.47 8.11 3hwxR1 GLN 343 HA -0.00 0.24 0.52 -0.75 4.36 4.36 3hwxR1 GLN 343 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 3hwxR1 GLN 343 HB3 -0.01 -0.08 0.00 -0.04 2.02 1.90 3hwxR1 GLN 343 HG2 0.01 -0.07 0.04 -0.04 2.40 2.34 3hwxR1 GLN 343 HG3 0.05 0.03 0.02 -0.04 2.39 2.45 3hwxR1 GLN 343 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.88 3hwxR1 GLN 343 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 3hwxR1 PRO 344 HA 0.08 0.27 0.63 -0.51 4.44 4.91 3hwxR1 PRO 344 HB2 -0.04 -0.00 0.02 -0.04 2.28 2.21 3hwxR1 PRO 344 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 3hwxR1 PRO 344 HG2 -0.02 -0.05 0.12 -0.04 2.03 2.04 3hwxR1 PRO 344 HG3 -0.03 0.04 0.13 -0.04 2.03 2.13 3hwxR1 PRO 344 HD2 -0.01 -0.02 0.24 -0.04 3.68 3.86 3hwxR1 PRO 344 HD3 -0.01 0.31 0.26 -0.04 3.65 4.16 3hwxR1 TRP 345 H 0.17 0.32 0.35 -0.55 7.97 8.26 3hwxR1 TRP 345 HA -0.01 0.14 0.76 -0.75 4.62 4.75 3hwxR1 TRP 345 HB2 -0.02 -0.08 0.15 -0.04 3.23 3.24 3hwxR1 TRP 345 HB3 0.01 0.13 0.13 -0.04 3.23 3.46 3hwxR1 TRP 345 HD1 0.16 0.19 0.13 -0.04 7.22 7.67 3hwxR1 TRP 345 HE1 -0.28 0.14 0.19 -0.04 10.20 10.21 3hwxR1 TRP 345 HE3 -0.03 -0.07 -0.11 -0.04 7.59 7.35 3hwxR1 TRP 345 HZ2 -0.19 0.25 -0.10 -0.04 7.44 7.36 3hwxR1 TRP 345 HZ3 -0.02 0.07 -0.06 -0.04 7.13 7.08 3hwxR1 TRP 345 HH2 -0.03 -0.02 -0.12 -0.04 7.19 6.99 3hwxR1 CYS 346 H -0.50 0.14 0.04 -0.55 8.50 7.63 3hwxR1 CYS 346 HA -0.30 0.05 0.65 -0.75 4.58 4.22 3hwxR1 CYS 346 HB2 -0.60 0.08 0.16 -0.04 2.97 2.56 3hwxR1 CYS 346 HB3 -0.43 -0.17 0.02 -0.04 2.97 2.36 3hwxR1 VAL 347 H -0.11 0.05 0.30 -0.55 8.24 7.93 3hwxR1 VAL 347 HA -0.11 0.27 0.98 -0.75 4.13 4.52 3hwxR1 VAL 347 HB -0.05 -0.03 0.10 -0.04 2.12 2.10 3hwxR1 VAL 347 HG13 -0.02 0.06 -0.15 -0.04 0.97 0.82 3hwxR1 VAL 347 HG23 -0.02 0.01 0.06 -0.04 0.95 0.96 3hwxR1 GLU 348 H -0.11 0.05 0.21 -0.55 8.60 8.21 3hwxR1 GLU 348 HA -0.10 0.16 0.68 -0.75 4.29 4.29 3hwxR1 GLU 348 HB2 -0.05 0.02 0.16 -0.04 2.09 2.17 3hwxR1 GLU 348 HB3 -0.08 0.05 0.01 -0.04 1.99 1.93 3hwxR1 GLU 348 HG2 -0.04 -0.02 -0.06 -0.04 2.34 2.18 3hwxR1 GLU 348 HG3 -0.05 -0.01 0.10 -0.04 2.34 2.34 3hwxR1 ILE 349 H -0.26 0.09 -0.06 -0.55 8.25 7.47 3hwxR1 ILE 349 HA -0.41 0.09 0.72 -0.75 4.18 3.83 3hwxR1 ILE 349 HB -0.43 0.01 0.07 -0.04 1.89 1.51 3hwxR1 ILE 349 HG12 -0.70 0.01 -0.00 -0.04 1.49 0.75 3hwxR1 ILE 349 HG13 -0.23 -0.05 -0.02 -0.04 1.21 0.88 3hwxR1 ILE 349 HG23 -1.11 0.02 -0.18 -0.04 0.93 -0.38 3hwxR1 ILE 349 HD13 -0.15 0.03 -0.00 -0.04 0.88 0.72 3hwxR1 PRO 350 HA -0.33 0.11 0.58 -0.51 4.44 4.29 3hwxR1 PRO 350 HB2 -0.16 0.06 -0.06 -0.04 2.28 2.08 3hwxR1 PRO 350 HB3 -0.18 0.08 0.07 -0.04 2.02 1.95 3hwxR1 PRO 350 HG2 -0.17 0.20 -0.02 -0.04 2.03 2.00 3hwxR1 PRO 350 HG3 -0.23 0.05 -0.04 -0.04 2.03 1.77 3hwxR1 PRO 350 HD2 -0.21 0.18 -0.53 -0.04 3.68 3.08 3hwxR1 PRO 350 HD3 -0.30 -0.03 -0.17 -0.04 3.65 3.11 3hwxR1 ARG 351 H -0.19 0.18 -0.56 -0.55 8.46 7.34 3hwxR1 ARG 351 HA -0.11 0.09 0.50 -0.75 4.34 4.06 3hwxR1 ARG 351 HB2 -0.10 0.12 0.11 -0.04 1.90 1.98 3hwxR1 ARG 351 HB3 -0.11 0.10 0.12 -0.04 1.80 1.87 3hwxR1 ARG 351 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.51 3hwxR1 ARG 351 HG3 -0.07 -0.03 0.05 -0.04 1.67 1.58 3hwxR1 ARG 351 HD2 -0.04 -0.03 0.01 -0.04 3.22 3.11 3hwxR1 ARG 351 HD3 -0.06 0.03 0.02 -0.04 3.22 3.17 3hwxR1 LEU 352 H -0.21 0.37 -0.05 -0.55 8.37 7.93 3hwxR1 LEU 352 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3hwxR1 LEU 352 HB2 -0.26 0.05 0.19 -0.04 1.64 1.57 3hwxR1 LEU 352 HB3 0.01 -0.02 0.09 -0.04 1.64 1.68 3hwxR1 LEU 352 HG -0.07 0.04 0.11 -0.04 1.64 1.68 3hwxR1 LEU 352 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 3hwxR1 LEU 352 HD23 0.02 0.00 0.05 -0.04 0.89 0.93 3hwxR1 ALA 353 H -0.48 0.47 -0.26 -0.55 8.40 7.58 3hwxR1 ALA 353 HA -0.25 0.08 0.32 -0.75 4.34 3.73 3hwxR1 ALA 353 HB3 -0.43 0.04 0.06 -0.04 1.41 1.04 3hwxR1 GLU 354 H -0.15 0.45 -0.21 -0.55 8.60 8.14 3hwxR1 GLU 354 HA -0.05 0.04 0.34 -0.75 4.29 3.86 3hwxR1 GLU 354 HB2 -0.09 0.16 0.18 -0.04 2.09 2.30 3hwxR1 GLU 354 HB3 -0.07 0.05 0.09 -0.04 1.99 2.02 3hwxR1 GLU 354 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 3hwxR1 GLU 354 HG3 -0.05 0.02 0.05 -0.04 2.34 2.31 3hwxR1 GLN 355 H -0.06 0.42 -0.26 -0.55 8.47 8.02 3hwxR1 GLN 355 HA -0.02 -0.00 0.44 -0.75 4.36 4.03 3hwxR1 GLN 355 HB2 -0.02 0.07 0.20 -0.04 2.15 2.36 3hwxR1 GLN 355 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.94 3hwxR1 GLN 355 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 3hwxR1 GLN 355 HG3 -0.04 0.12 0.04 -0.04 2.39 2.47 3hwxR1 GLN 355 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 3hwxR1 GLN 355 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 3hwxR1 ALA 356 H 0.01 0.96 0.03 -0.55 8.40 8.86 3hwxR1 ALA 356 HA 0.04 -0.07 0.36 -0.75 4.34 3.91 3hwxR1 ALA 356 HB3 0.16 0.02 0.16 -0.04 1.41 1.71 3hwxR1 MET 357 H 0.04 0.75 -0.09 -0.55 8.47 8.63 3hwxR1 MET 357 HA 0.03 0.01 0.48 -0.75 4.52 4.29 3hwxR1 MET 357 HB2 0.04 0.05 0.02 -0.04 2.15 2.22 3hwxR1 MET 357 HB3 0.01 0.11 0.09 -0.04 2.03 2.20 3hwxR1 MET 357 HG2 0.03 0.02 -0.04 -0.04 2.63 2.60 3hwxR1 MET 357 HG3 0.03 -0.03 -0.14 -0.04 2.56 2.38 3hwxR1 MET 357 HE3 0.08 0.02 -0.17 -0.04 2.10 1.98 3hwxR1 GLN 358 H -0.00 0.48 -0.29 -0.55 8.47 8.11 3hwxR1 GLN 358 HA -0.01 -0.02 0.46 -0.75 4.36 4.03 3hwxR1 GLN 358 HB2 -0.01 0.18 0.32 -0.04 2.15 2.59 3hwxR1 GLN 358 HB3 -0.01 -0.08 0.00 -0.04 2.02 1.88 3hwxR1 GLN 358 HG2 -0.01 -0.08 0.03 -0.04 2.40 2.29 3hwxR1 GLN 358 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.38 3hwxR1 GLN 358 HE21 -0.03 -0.07 -0.12 -0.04 6.97 6.71 3hwxR1 GLN 358 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.63 3hwxR1 ALA 359 H -0.01 0.66 -0.00 -0.55 8.40 8.50 3hwxR1 ALA 359 HA -0.02 -0.03 0.39 -0.75 4.34 3.93 3hwxR1 ALA 359 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 3hwxR1 VAL 360 H -0.06 0.41 -0.41 -0.55 8.24 7.63 3hwxR1 VAL 360 HA -0.14 -0.03 0.35 -0.75 4.13 3.56 3hwxR1 VAL 360 HB -0.15 0.20 0.19 -0.04 2.12 2.31 3hwxR1 VAL 360 HG13 -0.59 0.02 -0.04 -0.04 0.97 0.32 3hwxR1 VAL 360 HG23 -0.05 0.05 0.04 -0.04 0.95 0.94 3hwxR1 ILE 361 H -0.09 0.61 -0.00 -0.55 8.25 8.22 3hwxR1 ILE 361 HA -0.08 -0.01 0.26 -0.75 4.18 3.59 3hwxR1 ILE 361 HB -0.01 0.09 0.17 -0.04 1.89 2.10 3hwxR1 ILE 361 HG12 0.13 -0.07 0.03 -0.04 1.49 1.54 3hwxR1 ILE 361 HG13 0.10 0.03 0.05 -0.04 1.21 1.35 3hwxR1 ILE 361 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.82 3hwxR1 ILE 361 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 3hwxR1 ALA 362 H -0.05 0.38 -0.67 -0.55 8.40 7.52 3hwxR1 ALA 362 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 3hwxR1 ALA 362 HB3 -0.02 0.05 0.08 -0.04 1.41 1.48 3hwxR1 ARG 363 H -0.08 0.70 -0.23 -0.55 8.46 8.30 3hwxR1 ARG 363 HA 0.00 0.02 0.33 -0.75 4.34 3.94 3hwxR1 ARG 363 HB2 -0.05 0.06 0.07 -0.04 1.90 1.93 3hwxR1 ARG 363 HB3 -0.00 -0.16 0.13 -0.04 1.80 1.72 3hwxR1 ARG 363 HG2 -0.04 0.25 0.13 -0.04 1.67 1.98 3hwxR1 ARG 363 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.57 3hwxR1 ARG 363 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 3hwxR1 ARG 363 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 3hwxR1 ARG 364 H -0.02 0.38 -0.49 -0.55 8.46 7.78 3hwxR1 ARG 364 HA 0.02 0.04 0.25 -0.75 4.34 3.91 3hwxR1 ARG 364 HB2 -0.02 -0.05 0.03 -0.04 1.90 1.82 3hwxR1 ARG 364 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 3hwxR1 ARG 364 HG2 -0.02 0.07 0.02 -0.04 1.67 1.70 3hwxR1 ARG 364 HG3 -0.05 -0.10 -0.17 -0.04 1.67 1.30 3hwxR1 ARG 364 HD2 0.01 0.20 0.14 -0.04 3.22 3.53 3hwxR1 ARG 364 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.10 3hwxR1 ASP 365 H 0.06 0.11 -0.23 -0.55 8.40 7.79 3hwxR1 ASP 365 HA 0.07 0.11 0.28 -0.75 4.63 4.33 3hwxR1 ASP 365 HB2 0.09 -0.02 0.09 -0.04 2.71 2.83 3hwxR1 ASP 365 HB3 0.12 -0.04 0.02 -0.04 2.70 2.75 3hwxR1 ALA 366 H 0.18 0.08 -0.09 -0.55 8.40 8.01 3hwxR1 ALA 366 HA 0.24 -0.02 0.34 -0.75 4.34 4.15 3hwxR1 ALA 366 HB3 0.15 0.01 -0.01 -0.04 1.41 1.52 3hwxR1 PHE 367 H 0.26 0.10 0.13 -0.55 8.34 8.27 3hwxR1 PHE 367 HA -0.28 0.17 0.68 -0.75 4.62 4.44 3hwxR1 PHE 367 HB2 -0.27 -0.00 0.18 -0.04 3.15 3.02 3hwxR1 PHE 367 HB3 -0.17 -0.02 0.28 -0.04 3.06 3.11 3hwxR1 PHE 367 HD2 -1.30 0.04 0.01 -0.04 7.28 5.99 3hwxR1 PHE 367 HE2 -0.58 0.10 -0.19 -0.04 7.38 6.67 3hwxR1 PHE 367 HZ -0.31 0.02 -0.37 -0.04 7.32 6.62 3hwxR1 GLY 368 H 0.15 0.44 0.09 -0.55 8.43 8.57 3hwxR1 GLY 368 HA2 -0.16 0.19 0.67 -0.51 4.01 4.20 3hwxR1 GLY 368 HA3 0.02 -0.03 0.14 -0.51 4.01 3.62 3hwxR1 GLU 369 H -0.02 0.12 0.06 -0.55 8.60 8.22 3hwxR1 GLU 369 HA 0.02 0.15 0.32 -0.75 4.29 4.02 3hwxR1 GLU 369 HB2 0.01 0.04 -0.04 -0.04 2.09 2.06 3hwxR1 GLU 369 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 3hwxR1 GLU 369 HG2 -0.00 -0.03 0.10 -0.04 2.34 2.36 3hwxR1 GLU 369 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 3hwxR1 ALA 370 H 0.04 0.02 -0.07 -0.55 8.40 7.84 3hwxR1 ALA 370 HA 0.05 0.06 0.33 -0.75 4.34 4.03 3hwxR1 ALA 370 HB3 0.04 0.04 0.01 -0.04 1.41 1.45 3hwxR1 GLN 371 H 0.16 -0.03 -0.42 -0.55 8.47 7.64 3hwxR1 GLN 371 HA 0.16 0.15 0.34 -0.75 4.36 4.25 3hwxR1 GLN 371 HB2 0.50 -0.16 0.10 -0.04 2.15 2.55 3hwxR1 GLN 371 HB3 0.36 0.14 -0.03 -0.04 2.02 2.45 3hwxR1 GLN 371 HG2 0.34 0.33 -0.21 -0.04 2.40 2.82 3hwxR1 GLN 371 HG3 0.14 0.10 0.03 -0.04 2.39 2.62 3hwxR1 GLN 371 HE21 0.08 -0.17 -0.06 -0.04 6.97 6.79 3hwxR1 GLN 371 HE22 0.09 0.65 0.09 -0.04 7.69 8.49 3hwxR1 LEU 372 H 0.34 0.46 -0.05 -0.55 8.37 8.57 3hwxR1 LEU 372 HA 0.46 0.07 0.27 -0.75 4.35 4.40 3hwxR1 LEU 372 HB2 0.39 -0.01 0.01 -0.04 1.64 1.99 3hwxR1 LEU 372 HB3 0.17 -0.05 0.09 -0.04 1.64 1.81 3hwxR1 LEU 372 HG 0.23 0.05 -0.41 -0.04 1.64 1.47 3hwxR1 LEU 372 HD13 0.43 0.01 -0.12 -0.04 0.93 1.22 3hwxR1 LEU 372 HD23 0.08 -0.03 -0.13 -0.04 0.89 0.77 3hwxR1 ALA 373 H 0.13 0.66 -0.12 -0.55 8.40 8.52 3hwxR1 ALA 373 HA 0.07 -0.02 0.33 -0.75 4.34 3.97 3hwxR1 ALA 373 HB3 0.06 -0.02 -0.06 -0.04 1.41 1.35 3hwxR1 HIS 374 H 0.16 0.37 -0.49 -0.55 8.41 7.91 3hwxR1 HIS 374 HA -0.02 -0.00 0.09 -0.75 4.63 3.94 3hwxR1 HIS 374 HB2 -0.01 -0.07 0.01 -0.04 3.26 3.16 3hwxR1 HIS 374 HB3 -0.01 0.10 0.16 -0.04 3.20 3.41 3hwxR1 HIS 374 HD2 -0.10 -0.03 -0.14 -0.04 6.97 6.65 3hwxR1 HIS 374 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.66 3hwxR1 ARG 375 H -0.01 0.47 -0.11 -0.55 8.46 8.26 3hwxR1 ARG 375 HA -0.44 0.12 0.55 -0.75 4.34 3.82 3hwxR1 ARG 375 HB2 -0.14 -0.00 0.02 -0.04 1.90 1.74 3hwxR1 ARG 375 HB3 -0.39 -0.07 0.10 -0.04 1.80 1.40 3hwxR1 ARG 375 HG2 -0.34 -0.04 -0.01 -0.04 1.67 1.24 3hwxR1 ARG 375 HG3 -0.13 0.01 -0.09 -0.04 1.67 1.42 3hwxR1 ARG 375 HD2 -0.30 -0.00 -0.13 -0.04 3.22 2.75 3hwxR1 ARG 375 HD3 -0.87 -0.11 -0.14 -0.04 3.22 2.06 3hwxR1 ILE 376 H -0.09 0.34 -0.61 -0.55 8.25 7.33 3hwxR1 ILE 376 HA 0.04 -0.00 0.02 -0.75 4.18 3.49 3hwxR1 ILE 376 HB 0.04 0.16 0.09 -0.04 1.89 2.14 3hwxR1 ILE 376 HG12 0.07 -0.07 -0.09 -0.04 1.49 1.36 3hwxR1 ILE 376 HG13 0.06 0.01 -0.10 -0.04 1.21 1.13 3hwxR1 ILE 376 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.72 3hwxR1 ILE 376 HD13 0.25 -0.03 -0.14 -0.04 0.88 0.92 3hwxR1 CYS 377 H -0.21 0.18 -0.20 -0.55 8.50 7.72 3hwxR1 CYS 377 HA -0.24 0.04 0.41 -0.75 4.58 4.03 3hwxR1 CYS 377 HB2 -0.20 0.03 0.04 -0.04 2.97 2.80 3hwxR1 CYS 377 HB3 -0.20 -0.00 0.13 -0.04 2.97 2.85 3hwxR1 ASP 378 H -0.42 0.43 -0.25 -0.55 8.40 7.62 3hwxR1 ASP 378 HA -0.28 0.08 0.61 -0.75 4.63 4.28 3hwxR1 ASP 378 HB2 -1.19 0.11 0.03 -0.04 2.71 1.62 3hwxR1 ASP 378 HB3 -0.53 -0.07 0.09 -0.04 2.70 2.14 3hwxR1 TYR 379 H -0.26 0.63 -0.33 -0.55 8.29 7.78 3hwxR1 TYR 379 HA -0.21 0.20 0.75 -0.75 4.56 4.54 3hwxR1 TYR 379 HB2 -0.29 0.05 -0.03 -0.04 3.06 2.75 3hwxR1 TYR 379 HB3 -1.17 -0.07 0.03 -0.04 2.98 1.73 3hwxR1 TYR 379 HD2 -0.12 0.08 -0.21 -0.04 7.15 6.85 3hwxR1 TYR 379 HE2 0.11 -0.04 -0.12 -0.04 6.85 6.76 3hwxR1 LEU 380 H -0.16 0.17 -0.17 -0.55 8.37 7.67 3hwxR1 LEU 380 HA -0.05 0.04 0.39 -0.75 4.35 3.98 3hwxR1 LEU 380 HB2 -0.38 0.06 0.10 -0.04 1.64 1.38 3hwxR1 LEU 380 HB3 -0.79 0.05 -0.07 -0.04 1.64 0.80 3hwxR1 LEU 380 HG -0.25 0.00 -0.01 -0.04 1.64 1.34 3hwxR1 LEU 380 HD13 -0.63 -0.00 -0.01 -0.04 0.93 0.25 3hwxR1 LEU 380 HD23 -0.18 -0.02 -0.15 -0.04 0.89 0.50 3hwxR1 PRO 381 HA -0.78 0.03 0.27 -0.51 4.44 3.44 3hwxR1 PRO 381 HB2 -0.88 0.13 -0.11 -0.04 2.28 1.38 3hwxR1 PRO 381 HB3 -3.14 0.02 0.01 -0.04 2.02 -1.12 3hwxR1 PRO 381 HG2 -0.14 -0.07 -0.00 -0.04 2.03 1.77 3hwxR1 PRO 381 HG3 -0.31 0.01 -0.25 -0.04 2.03 1.45 3hwxR1 PRO 381 HD2 0.06 0.00 0.15 -0.04 3.68 3.85 3hwxR1 PRO 381 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 3hwxR1 GLU 382 H -0.38 0.09 0.12 -0.55 8.60 7.89 3hwxR1 GLU 382 HA -0.05 0.04 0.30 -0.75 4.29 3.83 3hwxR1 GLU 382 HB2 -0.10 0.00 0.11 -0.04 2.09 2.07 3hwxR1 GLU 382 HB3 -0.12 0.02 0.12 -0.04 1.99 1.97 3hwxR1 GLU 382 HG2 -0.05 0.04 -0.16 -0.04 2.34 2.13 3hwxR1 GLU 382 HG3 -0.04 -0.06 0.05 -0.04 2.34 2.25 3hwxR1 GLN 383 H -0.02 0.08 0.17 -0.55 8.47 8.16 3hwxR1 GLN 383 HA -0.13 -0.02 0.36 -0.75 4.36 3.81 3hwxR1 GLN 383 HB2 -0.07 0.19 0.02 -0.04 2.15 2.24 3hwxR1 GLN 383 HB3 -0.07 0.01 0.24 -0.04 2.02 2.15 3hwxR1 GLN 383 HG2 -0.05 -0.11 -0.13 -0.04 2.40 2.07 3hwxR1 GLN 383 HG3 -0.04 -0.00 -0.04 -0.04 2.39 2.27 3hwxR1 GLN 383 HE21 -0.03 -0.02 0.01 -0.04 6.97 6.90 3hwxR1 GLN 383 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.60 3hwxR1 GLY 384 H -0.09 0.26 -0.47 -0.55 8.43 7.58 3hwxR1 GLY 384 HA2 -0.09 0.15 0.48 -0.51 4.01 4.03 3hwxR1 GLY 384 HA3 -0.08 -0.05 0.17 -0.51 4.01 3.54 3hwxR1 GLN 385 H 0.11 0.31 0.24 -0.55 8.47 8.57 3hwxR1 GLN 385 HA 0.03 0.14 0.44 -0.75 4.36 4.22 3hwxR1 GLN 385 HB2 0.25 -0.04 0.09 -0.04 2.15 2.41 3hwxR1 GLN 385 HB3 0.07 0.19 -0.07 -0.04 2.02 2.18 3hwxR1 GLN 385 HG2 0.16 -0.01 -0.13 -0.04 2.40 2.38 3hwxR1 GLN 385 HG3 0.33 -0.13 -0.32 -0.04 2.39 2.23 3hwxR1 GLN 385 HE21 -0.02 0.09 -0.01 -0.04 6.97 6.99 3hwxR1 GLN 385 HE22 0.05 -0.16 -0.26 -0.04 7.69 7.29 3hwxR1 LEU 386 H 0.20 0.62 0.35 -0.55 8.37 8.99 3hwxR1 LEU 386 HA 0.22 0.30 1.11 -0.75 4.35 5.23 3hwxR1 LEU 386 HB2 0.13 0.02 -0.07 -0.04 1.64 1.68 3hwxR1 LEU 386 HB3 0.10 -0.03 0.19 -0.04 1.64 1.85 3hwxR1 LEU 386 HG 0.04 -0.11 -0.39 -0.04 1.64 1.13 3hwxR1 LEU 386 HD13 0.11 0.08 -0.01 -0.04 0.93 1.07 3hwxR1 LEU 386 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 3hwxR1 PHE 387 H 0.30 0.62 0.33 -0.55 8.34 9.03 3hwxR1 PHE 387 HA 0.14 0.31 1.13 -0.75 4.62 5.45 3hwxR1 PHE 387 HB2 0.11 0.09 -0.05 -0.04 3.15 3.26 3hwxR1 PHE 387 HB3 0.08 -0.10 0.10 -0.04 3.06 3.10 3hwxR1 PHE 387 HD2 0.07 -0.03 -0.25 -0.04 7.28 7.03 3hwxR1 PHE 387 HE2 0.02 -0.09 -0.26 -0.04 7.38 7.00 3hwxR1 PHE 387 HZ 0.01 -0.15 -0.17 -0.04 7.32 6.97 3hwxR1 VAL 388 H -0.57 0.78 0.33 -0.55 8.24 8.22 3hwxR1 VAL 388 HA -0.07 0.03 0.95 -0.75 4.13 4.29 3hwxR1 VAL 388 HB -0.20 0.03 0.10 -0.04 2.12 2.01 3hwxR1 VAL 388 HG13 -0.08 0.04 -0.15 -0.04 0.97 0.74 3hwxR1 VAL 388 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.70 3hwxR1 GLY 389 H -0.02 0.31 0.26 -0.55 8.43 8.43 3hwxR1 GLY 389 HA2 0.01 0.02 0.49 -0.51 4.01 4.02 3hwxR1 GLY 389 HA3 0.02 -0.02 0.53 -0.51 4.01 4.03 3hwxR1 ASN 390 H 0.00 -0.02 0.14 -0.55 8.53 8.11 3hwxR1 ASN 390 HA -0.04 0.28 0.64 -0.75 4.76 4.89 3hwxR1 ASN 390 HB2 -0.01 -0.08 0.00 -0.04 2.88 2.75 3hwxR1 ASN 390 HB3 -0.02 -0.02 0.13 -0.04 2.79 2.84 3hwxR1 ASN 390 HD21 0.00 0.20 -0.09 -0.04 7.03 7.10 3hwxR1 ASN 390 HD22 -0.01 0.09 -0.34 -0.04 7.74 7.44 3hwxR1 SER 391 H -0.04 0.27 0.14 -0.55 8.46 8.29 3hwxR1 SER 391 HA -0.08 0.15 0.35 -0.75 4.49 4.16 3hwxR1 SER 391 HB2 -0.03 0.06 -0.12 -0.04 3.95 3.81 3hwxR1 SER 391 HB3 -0.03 0.19 0.01 -0.04 3.93 4.06 3hwxR1 LEU 392 H -0.05 0.08 0.21 -0.55 8.37 8.06 3hwxR1 LEU 392 HA -0.04 0.12 0.08 -0.75 4.35 3.75 3hwxR1 LEU 392 HB2 -0.03 -0.04 0.11 -0.04 1.64 1.64 3hwxR1 LEU 392 HB3 -0.02 0.04 -0.04 -0.04 1.64 1.58 3hwxR1 LEU 392 HG -0.08 -0.08 0.01 -0.04 1.64 1.45 3hwxR1 LEU 392 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 3hwxR1 LEU 392 HD23 -0.04 0.04 -0.04 -0.04 0.89 0.81 3hwxR1 VAL 393 H -0.02 0.19 -0.35 -0.55 8.24 7.52 3hwxR1 VAL 393 HA 0.00 0.04 0.27 -0.75 4.13 3.69 3hwxR1 VAL 393 HB 0.00 -0.12 -0.03 -0.04 2.12 1.93 3hwxR1 VAL 393 HG13 -0.01 0.16 -0.17 -0.04 0.97 0.91 3hwxR1 VAL 393 HG23 0.02 0.02 -0.17 -0.04 0.95 0.78 3hwxR1 VAL 394 H -0.03 0.30 -0.35 -0.55 8.24 7.61 3hwxR1 VAL 394 HA -0.04 0.07 0.16 -0.75 4.13 3.58 3hwxR1 VAL 394 HB -0.06 0.33 0.04 -0.04 2.12 2.39 3hwxR1 VAL 394 HG13 -0.04 0.03 -0.13 -0.04 0.97 0.79 3hwxR1 VAL 394 HG23 -0.05 -0.01 -0.06 -0.04 0.95 0.78 3hwxR1 ARG 395 H -0.03 0.18 -0.49 -0.55 8.46 7.57 3hwxR1 ARG 395 HA -0.03 0.06 0.31 -0.75 4.34 3.92 3hwxR1 ARG 395 HB2 -0.03 -0.02 0.02 -0.04 1.90 1.82 3hwxR1 ARG 395 HB3 -0.03 -0.00 -0.07 -0.04 1.80 1.65 3hwxR1 ARG 395 HG2 -0.04 0.00 -0.06 -0.04 1.67 1.54 3hwxR1 ARG 395 HG3 -0.04 0.03 -0.10 -0.04 1.67 1.52 3hwxR1 ARG 395 HD2 -0.05 -0.10 -0.14 -0.04 3.22 2.89 3hwxR1 ARG 395 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.09 3hwxR1 LEU 396 H -0.02 0.57 -0.13 -0.55 8.37 8.25 3hwxR1 LEU 396 HA -0.00 0.01 0.24 -0.75 4.35 3.84 3hwxR1 LEU 396 HB2 0.01 0.13 0.19 -0.04 1.64 1.93 3hwxR1 LEU 396 HB3 0.03 0.03 -0.07 -0.04 1.64 1.59 3hwxR1 LEU 396 HG -0.01 0.10 0.01 -0.04 1.64 1.70 3hwxR1 LEU 396 HD13 0.02 -0.05 -0.30 -0.04 0.93 0.56 3hwxR1 LEU 396 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 3hwxR1 ILE 397 H 0.00 0.50 -0.02 -0.55 8.25 8.18 3hwxR1 ILE 397 HA 0.01 0.12 0.29 -0.75 4.18 3.85 3hwxR1 ILE 397 HB -0.02 0.01 0.03 -0.04 1.89 1.87 3hwxR1 ILE 397 HG12 0.02 0.00 0.08 -0.04 1.49 1.56 3hwxR1 ILE 397 HG13 0.01 0.22 0.10 -0.04 1.21 1.50 3hwxR1 ILE 397 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 3hwxR1 ILE 397 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.76 3hwxR1 ASP 398 H -0.02 0.40 -0.33 -0.55 8.40 7.90 3hwxR1 ASP 398 HA -0.02 0.03 0.42 -0.75 4.63 4.30 3hwxR1 ASP 398 HB2 -0.03 0.02 0.21 -0.04 2.71 2.87 3hwxR1 ASP 398 HB3 -0.04 0.14 0.19 -0.04 2.70 2.95 3hwxR1 ALA 399 H -0.02 0.48 -0.26 -0.55 8.40 8.06 3hwxR1 ALA 399 HA -0.05 -0.13 0.49 -0.75 4.34 3.90 3hwxR1 ALA 399 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.35 3hwxR1 LEU 400 H 0.02 0.38 -0.01 -0.55 8.37 8.21 3hwxR1 LEU 400 HA 0.03 0.18 0.86 -0.75 4.35 4.67 3hwxR1 LEU 400 HB2 0.07 0.00 -0.14 -0.04 1.64 1.52 3hwxR1 LEU 400 HB3 0.05 -0.00 0.04 -0.04 1.64 1.69 3hwxR1 LEU 400 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 3hwxR1 LEU 400 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3hwxR1 LEU 400 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.59 3hwxR1 SER 401 H 0.03 0.37 0.02 -0.55 8.46 8.34 3hwxR1 SER 401 HA 0.04 0.25 0.91 -0.75 4.49 4.93 3hwxR1 SER 401 HB2 0.00 0.06 -0.11 -0.04 3.95 3.86 3hwxR1 SER 401 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 3hwxR1 GLN 402 H -0.08 0.26 0.09 -0.55 8.47 8.19 3hwxR1 GLN 402 HA -0.02 0.12 0.92 -0.75 4.36 4.63 3hwxR1 GLN 402 HB2 -0.00 -0.00 -0.07 -0.04 2.15 2.03 3hwxR1 GLN 402 HB3 -0.05 -0.03 0.12 -0.04 2.02 2.03 3hwxR1 GLN 402 HG2 -0.03 -0.05 -0.42 -0.04 2.40 1.86 3hwxR1 GLN 402 HG3 -0.01 0.07 -0.10 -0.04 2.39 2.31 3hwxR1 GLN 402 HE21 -0.01 -0.11 0.00 -0.04 6.97 6.81 3hwxR1 GLN 402 HE22 0.00 0.63 0.10 -0.04 7.69 8.38 3hwxR1 LEU 403 H -0.04 0.12 -0.02 -0.55 8.37 7.89 3hwxR1 LEU 403 HA -0.11 0.16 0.52 -0.75 4.35 4.16 3hwxR1 LEU 403 HB2 -0.04 -0.09 0.04 -0.04 1.64 1.51 3hwxR1 LEU 403 HB3 -0.07 0.15 -0.02 -0.04 1.64 1.65 3hwxR1 LEU 403 HG -0.06 -0.07 -0.18 -0.04 1.64 1.28 3hwxR1 LEU 403 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3hwxR1 LEU 403 HD23 -0.11 0.01 -0.13 -0.04 0.89 0.62 3hwxR1 PRO 404 HA -0.03 0.04 0.38 -0.51 4.44 4.33 3hwxR1 PRO 404 HB2 0.01 0.11 -0.06 -0.04 2.28 2.29 3hwxR1 PRO 404 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 3hwxR1 PRO 404 HG2 -0.11 0.03 0.05 -0.04 2.03 1.95 3hwxR1 PRO 404 HG3 -0.17 0.10 0.08 -0.04 2.03 2.00 3hwxR1 PRO 404 HD2 -0.18 0.05 0.16 -0.04 3.68 3.67 3hwxR1 PRO 404 HD3 -0.16 0.18 0.27 -0.04 3.65 3.90 3hwxR1 ALA 405 H 0.00 0.15 0.09 -0.55 8.40 8.09 3hwxR1 ALA 405 HA 0.02 -0.11 -0.04 -0.75 4.34 3.45 3hwxR1 ALA 405 HB3 0.01 0.05 -0.17 -0.04 1.41 1.26 3hwxR1 GLY 406 H 0.02 0.46 0.18 -0.55 8.43 8.54 3hwxR1 GLY 406 HA2 -0.00 0.06 0.35 -0.51 4.01 3.90 3hwxR1 GLY 406 HA3 0.01 0.10 0.48 -0.51 4.01 4.08 3hwxR1 TYR 407 H 0.12 0.28 -0.56 -0.55 8.29 7.58 3hwxR1 TYR 407 HA -0.05 0.17 0.57 -0.75 4.56 4.50 3hwxR1 TYR 407 HB2 -0.05 0.02 -0.04 -0.04 3.06 2.95 3hwxR1 TYR 407 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 3hwxR1 TYR 407 HD2 -0.06 -0.04 -0.32 -0.04 7.15 6.69 3hwxR1 TYR 407 HE2 -0.05 -0.07 -0.20 -0.04 6.85 6.48 3hwxR1 PRO 408 HA -0.22 -0.06 0.32 -0.51 4.44 3.97 3hwxR1 PRO 408 HB2 -0.07 -0.03 0.20 -0.04 2.28 2.34 3hwxR1 PRO 408 HB3 -0.14 -0.00 0.13 -0.04 2.02 1.96 3hwxR1 PRO 408 HG2 -0.20 0.28 0.18 -0.04 2.03 2.25 3hwxR1 PRO 408 HG3 -0.13 -0.02 0.17 -0.04 2.03 2.01 3hwxR1 PRO 408 HD2 -0.95 0.16 0.16 -0.04 3.68 3.01 3hwxR1 PRO 408 HD3 -0.31 0.27 0.40 -0.04 3.65 3.97 3hwxR1 VAL 409 H -0.24 0.17 0.24 -0.55 8.24 7.85 3hwxR1 VAL 409 HA -0.08 0.17 1.05 -0.75 4.13 4.51 3hwxR1 VAL 409 HB -0.11 -0.00 0.10 -0.04 2.12 2.06 3hwxR1 VAL 409 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.64 3hwxR1 VAL 409 HG23 -0.00 0.07 -0.06 -0.04 0.95 0.92 3hwxR1 TYR 410 H 0.03 0.89 0.42 -0.55 8.29 9.08 3hwxR1 TYR 410 HA 0.00 0.17 0.90 -0.75 4.56 4.88 3hwxR1 TYR 410 HB2 0.25 -0.02 0.04 -0.04 3.06 3.29 3hwxR1 TYR 410 HB3 0.21 -0.03 0.03 -0.04 2.98 3.14 3hwxR1 TYR 410 HD2 0.07 -0.02 -0.11 -0.04 7.15 7.04 3hwxR1 TYR 410 HE2 0.01 0.09 -0.03 -0.04 6.85 6.87 3hwxR1 SER 411 H 0.08 0.35 0.23 -0.55 8.46 8.58 3hwxR1 SER 411 HA -0.74 0.12 0.54 -0.75 4.49 3.65 3hwxR1 SER 411 HB2 -0.18 -0.06 0.03 -0.04 3.95 3.70 3hwxR1 SER 411 HB3 -0.24 0.10 -0.12 -0.04 3.93 3.63 3hwxR1 ASN 412 H -0.07 0.24 0.01 -0.55 8.53 8.16 3hwxR1 ASN 412 HA 0.06 0.22 0.82 -0.75 4.76 5.11 3hwxR1 ASN 412 HB2 0.10 0.00 0.15 -0.04 2.88 3.09 3hwxR1 ASN 412 HB3 0.08 -0.14 0.16 -0.04 2.79 2.85 3hwxR1 ASN 412 HD21 0.22 0.10 -0.14 -0.04 7.03 7.17 3hwxR1 ASN 412 HD22 0.18 -0.13 -0.13 -0.04 7.74 7.63 3hwxR1 ARG 413 H -0.00 0.34 -0.24 -0.55 8.46 8.01 3hwxR1 ARG 413 HA -0.02 0.15 0.84 -0.75 4.34 4.56 3hwxR1 ARG 413 HB2 -0.02 0.08 -0.02 -0.04 1.90 1.90 3hwxR1 ARG 413 HB3 -0.02 0.11 0.12 -0.04 1.80 1.97 3hwxR1 ARG 413 HG2 -0.07 -0.11 -0.22 -0.04 1.67 1.23 3hwxR1 ARG 413 HG3 -0.05 0.05 -0.08 -0.04 1.67 1.55 3hwxR1 ARG 413 HD2 -0.04 -0.01 -0.14 -0.04 3.22 2.98 3hwxR1 ARG 413 HD3 -0.06 0.00 -0.10 -0.04 3.22 3.02 3hwxR1 GLY 414 H 0.01 -0.03 -0.21 -0.55 8.43 7.65 3hwxR1 GLY 414 HA2 -0.00 0.22 0.57 -0.51 4.01 4.28 3hwxR1 GLY 414 HA3 0.00 0.04 0.30 -0.51 4.01 3.84 3hwxR1 ALA 415 H -0.00 0.01 0.04 -0.55 8.40 7.90 3hwxR1 ALA 415 HA -0.00 0.28 0.73 -0.75 4.34 4.59 3hwxR1 ALA 415 HB3 -0.01 -0.00 -0.00 -0.04 1.41 1.35 3hwxR1 SER 416 H 0.00 -0.01 -0.18 -0.55 8.46 7.73 3hwxR1 SER 416 HA -0.01 0.29 0.36 -0.75 4.49 4.38 3hwxR1 SER 416 HB2 -0.00 0.37 0.13 -0.04 3.95 4.41 3hwxR1 SER 416 HB3 -0.01 -0.18 0.16 -0.04 3.93 3.86 3hwxR1 GLY 417 H -0.00 0.02 -0.05 -0.55 8.43 7.85 3hwxR1 GLY 417 HA2 -0.04 0.15 0.38 -0.51 4.01 3.99 3hwxR1 GLY 417 HA3 -0.05 -0.03 0.28 -0.51 4.01 3.71 3hwxR1 ILE 418 H -0.05 0.26 0.18 -0.55 8.25 8.08 3hwxR1 ILE 418 HA -0.05 0.14 0.90 -0.75 4.18 4.42 3hwxR1 ILE 418 HB 0.04 -0.12 0.20 -0.04 1.89 1.97 3hwxR1 ILE 418 HG12 0.10 0.08 0.04 -0.04 1.49 1.66 3hwxR1 ILE 418 HG13 0.03 0.06 -0.21 -0.04 1.21 1.05 3hwxR1 ILE 418 HG23 0.02 0.02 0.06 -0.04 0.93 0.98 3hwxR1 ILE 418 HD13 0.24 -0.01 -0.10 -0.04 0.88 0.97 3hwxR1 ASP 419 H -0.31 0.06 -0.57 -0.55 8.40 7.04 3hwxR1 ASP 419 HA -1.05 0.27 0.75 -0.75 4.63 3.84 3hwxR1 ASP 419 HB2 -0.59 0.06 0.04 -0.04 2.71 2.18 3hwxR1 ASP 419 HB3 -1.31 0.03 -0.03 -0.04 2.70 1.36 3hwxR1 GLY 420 H -0.32 0.18 -0.14 -0.55 8.43 7.60 3hwxR1 GLY 420 HA2 -0.53 0.25 0.82 -0.51 4.01 4.04 3hwxR1 GLY 420 HA3 -1.56 0.07 0.16 -0.51 4.01 2.16 3hwxR1 LEU 421 H -0.13 0.18 -0.23 -0.55 8.37 7.64 3hwxR1 LEU 421 HA 0.05 0.14 0.10 -0.75 4.35 3.89 3hwxR1 LEU 421 HB2 0.02 0.00 -0.03 -0.04 1.64 1.59 3hwxR1 LEU 421 HB3 0.20 0.10 -0.08 -0.04 1.64 1.83 3hwxR1 LEU 421 HG -0.02 -0.14 -0.02 -0.04 1.64 1.42 3hwxR1 LEU 421 HD13 0.03 0.00 0.07 -0.04 0.93 0.99 3hwxR1 LEU 421 HD23 0.19 0.06 -0.04 -0.04 0.89 1.06 3hwxR1 LEU 422 H -0.09 0.11 -0.19 -0.55 8.37 7.66 3hwxR1 LEU 422 HA -0.13 0.13 0.13 -0.75 4.35 3.73 3hwxR1 LEU 422 HB2 -0.11 -0.05 -0.02 -0.04 1.64 1.42 3hwxR1 LEU 422 HB3 -0.11 0.13 -0.18 -0.04 1.64 1.44 3hwxR1 LEU 422 HG -0.05 -0.04 -0.12 -0.04 1.64 1.39 3hwxR1 LEU 422 HD13 -0.06 0.04 -0.19 -0.04 0.93 0.69 3hwxR1 LEU 422 HD23 -0.05 -0.03 -0.22 -0.04 0.89 0.55 3hwxR1 SER 423 H -0.15 0.04 -0.21 -0.55 8.46 7.59 3hwxR1 SER 423 HA -0.20 0.12 0.34 -0.75 4.49 3.99 3hwxR1 SER 423 HB2 -0.10 0.15 -0.07 -0.04 3.95 3.89 3hwxR1 SER 423 HB3 -0.16 -0.07 0.05 -0.04 3.93 3.70 3hwxR1 THR 424 H -0.19 0.33 -0.49 -0.55 8.28 7.38 3hwxR1 THR 424 HA -0.12 0.32 0.31 -0.75 4.39 4.16 3hwxR1 THR 424 HB -0.19 0.02 -0.04 -0.04 4.32 4.06 3hwxR1 THR 424 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 3hwxR1 ALA 425 H -0.43 0.37 -0.37 -0.55 8.40 7.43 3hwxR1 ALA 425 HA -0.75 0.05 0.25 -0.75 4.34 3.14 3hwxR1 ALA 425 HB3 -0.42 0.02 -0.01 -0.04 1.41 0.95 3hwxR1 ALA 426 H -0.23 0.33 -0.16 -0.55 8.40 7.78 3hwxR1 ALA 426 HA -0.13 0.08 0.40 -0.75 4.34 3.94 3hwxR1 ALA 426 HB3 -0.17 0.04 0.02 -0.04 1.41 1.26 3hwxR1 GLY 427 H -0.21 0.38 -0.25 -0.55 8.43 7.80 3hwxR1 GLY 427 HA2 -0.27 0.04 0.30 -0.51 4.01 3.58 3hwxR1 GLY 427 HA3 -0.21 0.09 0.33 -0.51 4.01 3.71 3hwxR1 VAL 428 H -0.23 0.30 -0.43 -0.55 8.24 7.34 3hwxR1 VAL 428 HA -0.24 0.13 0.35 -0.75 4.13 3.62 3hwxR1 VAL 428 HB -0.21 0.06 0.13 -0.04 2.12 2.06 3hwxR1 VAL 428 HG13 -0.08 -0.01 -0.33 -0.04 0.97 0.51 3hwxR1 VAL 428 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 3hwxR1 GLN 429 H -0.13 0.46 -0.22 -0.55 8.47 8.03 3hwxR1 GLN 429 HA -0.03 0.09 0.38 -0.75 4.36 4.05 3hwxR1 GLN 429 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.13 3hwxR1 GLN 429 HB3 -0.06 0.04 0.21 -0.04 2.02 2.17 3hwxR1 GLN 429 HG2 0.03 0.21 -0.09 -0.04 2.40 2.51 3hwxR1 GLN 429 HG3 0.03 -0.04 -0.06 -0.04 2.39 2.27 3hwxR1 GLN 429 HE21 0.03 -0.11 -0.22 -0.04 6.97 6.63 3hwxR1 GLN 429 HE22 0.04 0.25 -0.49 -0.04 7.69 7.45 3hwxR1 ARG 430 H -0.11 0.56 0.02 -0.55 8.46 8.38 3hwxR1 ARG 430 HA -0.01 -0.03 0.20 -0.75 4.34 3.76 3hwxR1 ARG 430 HB2 -0.20 0.02 0.06 -0.04 1.90 1.74 3hwxR1 ARG 430 HB3 -0.02 0.01 -0.06 -0.04 1.80 1.68 3hwxR1 ARG 430 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 3hwxR1 ARG 430 HG3 -0.06 0.01 0.10 -0.04 1.67 1.67 3hwxR1 ARG 430 HD2 -0.33 -0.07 -0.09 -0.04 3.22 2.69 3hwxR1 ARG 430 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 3hwxR1 ALA 431 H -0.15 0.33 -0.35 -0.55 8.40 7.69 3hwxR1 ALA 431 HA -0.06 0.03 0.47 -0.75 4.34 4.03 3hwxR1 ALA 431 HB3 -0.15 -0.01 0.18 -0.04 1.41 1.39 3hwxR1 SER 432 H -0.08 0.26 -0.03 -0.55 8.46 8.06 3hwxR1 SER 432 HA -0.01 0.10 0.54 -0.75 4.49 4.36 3hwxR1 SER 432 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 3hwxR1 SER 432 HB3 -0.05 -0.05 0.08 -0.04 3.93 3.87 3hwxR1 GLY 433 H -0.01 0.60 -0.09 -0.55 8.43 8.38 3hwxR1 GLY 433 HA2 0.02 -0.10 0.14 -0.51 4.01 3.55 3hwxR1 GLY 433 HA3 0.02 0.06 0.43 -0.51 4.01 4.00 3hwxR1 LYS 434 H 0.00 0.07 -0.19 -0.55 8.42 7.75 3hwxR1 LYS 434 HA 0.00 0.18 0.57 -0.75 4.32 4.32 3hwxR1 LYS 434 HB2 0.01 -0.10 -0.12 -0.04 1.87 1.62 3hwxR1 LYS 434 HB3 -0.03 0.18 0.04 -0.04 1.79 1.95 3hwxR1 LYS 434 HG2 -0.01 0.02 -0.12 -0.04 1.46 1.30 3hwxR1 LYS 434 HG3 -0.00 -0.11 -0.16 -0.04 1.46 1.14 3hwxR1 LYS 434 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.52 3hwxR1 LYS 434 HD3 -0.07 0.44 0.12 -0.04 1.68 2.14 3hwxR1 LYS 434 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 3hwxR1 LYS 434 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 3hwxR1 PRO 435 HA 0.14 0.39 0.39 -0.51 4.44 4.85 3hwxR1 PRO 435 HB2 -0.22 -0.11 -0.05 -0.04 2.28 1.86 3hwxR1 PRO 435 HB3 -0.10 0.00 0.06 -0.04 2.02 1.94 3hwxR1 PRO 435 HG2 -0.10 0.18 -0.03 -0.04 2.03 2.05 3hwxR1 PRO 435 HG3 -0.03 0.00 0.07 -0.04 2.03 2.02 3hwxR1 PRO 435 HD2 -0.01 0.13 0.21 -0.04 3.68 3.96 3hwxR1 PRO 435 HD3 0.03 0.10 0.08 -0.04 3.65 3.82 3hwxR1 THR 436 H 0.26 0.47 0.45 -0.55 8.28 8.91 3hwxR1 THR 436 HA 0.18 0.25 1.07 -0.75 4.39 5.13 3hwxR1 THR 436 HB 0.12 -0.06 0.08 -0.04 4.32 4.43 3hwxR1 THR 436 HG23 0.17 -0.05 -0.24 -0.04 1.22 1.06 3hwxR1 LEU 437 H 0.27 0.55 0.31 -0.55 8.37 8.95 3hwxR1 LEU 437 HA 0.39 0.22 0.93 -0.75 4.35 5.13 3hwxR1 LEU 437 HB2 0.62 0.09 0.07 -0.04 1.64 2.38 3hwxR1 LEU 437 HB3 0.28 0.04 0.27 -0.04 1.64 2.19 3hwxR1 LEU 437 HG 0.26 -0.13 -0.19 -0.04 1.64 1.55 3hwxR1 LEU 437 HD13 0.54 0.01 -0.05 -0.04 0.93 1.39 3hwxR1 LEU 437 HD23 0.21 0.04 -0.15 -0.04 0.89 0.94 3hwxR1 ALA 438 H 0.18 0.55 0.28 -0.55 8.40 8.86 3hwxR1 ALA 438 HA 0.25 0.59 1.28 -0.75 4.34 5.70 3hwxR1 ALA 438 HB3 0.27 -0.03 0.01 -0.04 1.41 1.62 3hwxR1 ILE 439 H 0.15 0.47 0.33 -0.55 8.25 8.65 3hwxR1 ILE 439 HA 0.06 0.22 1.03 -0.75 4.18 4.74 3hwxR1 ILE 439 HB 0.06 -0.08 0.03 -0.04 1.89 1.86 3hwxR1 ILE 439 HG12 0.14 0.02 -0.15 -0.04 1.49 1.46 3hwxR1 ILE 439 HG13 0.14 0.04 -0.35 -0.04 1.21 1.00 3hwxR1 ILE 439 HG23 0.05 -0.04 -0.04 -0.04 0.93 0.86 3hwxR1 ILE 439 HD13 0.12 0.01 -0.11 -0.04 0.88 0.86 3hwxR1 VAL 440 H 0.01 0.41 0.28 -0.55 8.24 8.40 3hwxR1 VAL 440 HA 0.02 -0.07 0.76 -0.75 4.13 4.09 3hwxR1 VAL 440 HB 0.01 0.14 -0.31 -0.04 2.12 1.92 3hwxR1 VAL 440 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.64 3hwxR1 VAL 440 HG23 0.07 0.03 -0.20 -0.04 0.95 0.81 3hwxR1 GLY 441 H 0.01 0.09 0.22 -0.55 8.43 8.20 3hwxR1 GLY 441 HA2 -0.00 0.29 0.84 -0.51 4.01 4.64 3hwxR1 GLY 441 HA3 0.01 -0.03 0.44 -0.51 4.01 3.92 3hwxR1 ASP 442 H 0.05 0.39 0.34 -0.55 8.40 8.64 3hwxR1 ASP 442 HA 0.09 0.10 0.15 -0.75 4.63 4.22 3hwxR1 ASP 442 HB2 0.27 0.08 0.06 -0.04 2.71 3.07 3hwxR1 ASP 442 HB3 0.23 0.03 0.18 -0.04 2.70 3.09 3hwxR1 LEU 443 H 0.11 0.11 0.03 -0.55 8.37 8.07 3hwxR1 LEU 443 HA 0.13 0.09 0.46 -0.75 4.35 4.28 3hwxR1 LEU 443 HB2 0.11 -0.04 -0.01 -0.04 1.64 1.65 3hwxR1 LEU 443 HB3 0.11 0.11 0.04 -0.04 1.64 1.86 3hwxR1 LEU 443 HG 0.09 -0.18 -0.02 -0.04 1.64 1.48 3hwxR1 LEU 443 HD13 0.11 0.06 -0.03 -0.04 0.93 1.04 3hwxR1 LEU 443 HD23 0.05 0.09 0.07 -0.04 0.89 1.06 3hwxR1 SER 444 H 0.08 0.12 -0.24 -0.55 8.46 7.88 3hwxR1 SER 444 HA 0.12 0.22 0.62 -0.75 4.49 4.70 3hwxR1 SER 444 HB2 0.02 0.11 0.10 -0.04 3.95 4.14 3hwxR1 SER 444 HB3 0.03 -0.02 0.02 -0.04 3.93 3.91 3hwxR1 ALA 445 H 0.01 0.38 -0.17 -0.55 8.40 8.08 3hwxR1 ALA 445 HA -0.02 0.01 0.26 -0.75 4.34 3.84 3hwxR1 ALA 445 HB3 -0.29 0.04 -0.06 -0.04 1.41 1.07 3hwxR1 LEU 446 H 0.20 0.35 -0.14 -0.55 8.37 8.23 3hwxR1 LEU 446 HA 0.19 0.03 0.50 -0.75 4.35 4.31 3hwxR1 LEU 446 HB2 0.13 -0.02 0.18 -0.04 1.64 1.89 3hwxR1 LEU 446 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 3hwxR1 LEU 446 HG 0.31 -0.00 -0.07 -0.04 1.64 1.84 3hwxR1 LEU 446 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.83 3hwxR1 LEU 446 HD23 0.06 0.01 -0.02 -0.04 0.89 0.89 3hwxR1 TYR 447 H 0.20 0.69 -0.09 -0.55 8.29 8.53 3hwxR1 TYR 447 HA 0.03 -0.01 0.32 -0.75 4.56 4.15 3hwxR1 TYR 447 HB2 0.03 0.09 0.27 -0.04 3.06 3.41 3hwxR1 TYR 447 HB3 -0.00 0.06 0.21 -0.04 2.98 3.21 3hwxR1 TYR 447 HD2 0.02 0.01 0.05 -0.04 7.15 7.18 3hwxR1 TYR 447 HE2 0.02 -0.01 -0.00 -0.04 6.85 6.82 3hwxR1 ASP 448 H 0.12 0.33 -0.55 -0.55 8.40 7.76 3hwxR1 ASP 448 HA 0.09 0.12 0.81 -0.75 4.63 4.89 3hwxR1 ASP 448 HB2 -0.02 0.12 -0.22 -0.04 2.71 2.55 3hwxR1 ASP 448 HB3 -0.02 -0.09 0.01 -0.04 2.70 2.55 3hwxR1 LEU 449 H 0.10 0.58 -0.15 -0.55 8.37 8.36 3hwxR1 LEU 449 HA 0.07 0.07 0.37 -0.75 4.35 4.11 3hwxR1 LEU 449 HB2 0.15 0.06 0.22 -0.04 1.64 2.03 3hwxR1 LEU 449 HB3 0.12 -0.02 0.12 -0.04 1.64 1.83 3hwxR1 LEU 449 HG 0.19 -0.01 -0.12 -0.04 1.64 1.66 3hwxR1 LEU 449 HD13 0.25 -0.03 -0.03 -0.04 0.93 1.08 3hwxR1 LEU 449 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 3hwxR1 ASN 450 H 0.10 0.12 -0.29 -0.55 8.53 7.91 3hwxR1 ASN 450 HA 0.08 0.16 0.51 -0.75 4.76 4.76 3hwxR1 ASN 450 HB2 0.46 0.01 0.12 -0.04 2.88 3.43 3hwxR1 ASN 450 HB3 0.27 0.05 0.07 -0.04 2.79 3.13 3hwxR1 ASN 450 HD21 0.13 -0.04 0.02 -0.04 7.03 7.10 3hwxR1 ASN 450 HD22 0.24 0.06 0.02 -0.04 7.74 8.01 3hwxR1 ALA 451 H -0.03 0.59 -0.22 -0.55 8.40 8.20 3hwxR1 ALA 451 HA -0.21 0.01 0.51 -0.75 4.34 3.89 3hwxR1 ALA 451 HB3 -0.14 0.01 0.01 -0.04 1.41 1.26 3hwxR1 LEU 452 H -0.26 0.40 -0.56 -0.55 8.37 7.41 3hwxR1 LEU 452 HA -0.23 0.04 0.39 -0.75 4.35 3.80 3hwxR1 LEU 452 HB2 -0.84 0.07 0.09 -0.04 1.64 0.92 3hwxR1 LEU 452 HB3 -0.46 0.05 -0.05 -0.04 1.64 1.14 3hwxR1 LEU 452 HG -0.07 0.04 0.03 -0.04 1.64 1.60 3hwxR1 LEU 452 HD13 0.20 0.00 -0.17 -0.04 0.93 0.91 3hwxR1 LEU 452 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 3hwxR1 ALA 453 H -0.56 0.38 -0.19 -0.55 8.40 7.48 3hwxR1 ALA 453 HA 0.04 0.14 0.47 -0.75 4.34 4.23 3hwxR1 ALA 453 HB3 0.31 -0.02 0.11 -0.04 1.41 1.77 3hwxR1 LEU 454 H -0.23 0.03 -0.11 -0.55 8.37 7.50 3hwxR1 LEU 454 HA -0.10 0.09 0.45 -0.75 4.35 4.04 3hwxR1 LEU 454 HB2 -0.31 0.08 0.09 -0.04 1.64 1.45 3hwxR1 LEU 454 HB3 -0.24 0.06 0.04 -0.04 1.64 1.47 3hwxR1 LEU 454 HG -0.99 -0.12 0.08 -0.04 1.64 0.58 3hwxR1 LEU 454 HD13 -0.74 -0.04 -0.03 -0.04 0.93 0.08 3hwxR1 LEU 454 HD23 -0.25 0.03 0.03 -0.04 0.89 0.66 3hwxR1 LEU 455 H -0.13 0.29 -0.61 -0.55 8.37 7.37 3hwxR1 LEU 455 HA -0.06 0.12 0.37 -0.75 4.35 4.03 3hwxR1 LEU 455 HB2 -0.08 0.10 0.03 -0.04 1.64 1.66 3hwxR1 LEU 455 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 3hwxR1 LEU 455 HG -0.13 0.10 -0.14 -0.04 1.64 1.42 3hwxR1 LEU 455 HD13 -0.09 -0.05 -0.17 -0.04 0.93 0.57 3hwxR1 LEU 455 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.63 3hwxR1 ARG 456 H 0.00 0.42 -0.26 -0.55 8.46 8.07 3hwxR1 ARG 456 HA 0.05 0.06 0.62 -0.75 4.34 4.31 3hwxR1 ARG 456 HB2 0.08 0.08 0.14 -0.04 1.90 2.16 3hwxR1 ARG 456 HB3 0.08 -0.06 0.14 -0.04 1.80 1.92 3hwxR1 ARG 456 HG2 0.14 0.14 0.15 -0.04 1.67 2.06 3hwxR1 ARG 456 HG3 0.12 -0.05 0.09 -0.04 1.67 1.79 3hwxR1 ARG 456 HD2 0.25 -0.16 0.21 -0.04 3.22 3.47 3hwxR1 ARG 456 HD3 0.16 0.10 0.20 -0.04 3.22 3.64 3hwxR1 GLN 457 H 0.01 0.30 -0.56 -0.55 8.47 7.67 3hwxR1 GLN 457 HA 0.04 0.20 0.98 -0.75 4.36 4.82 3hwxR1 GLN 457 HB2 0.04 -0.00 0.16 -0.04 2.15 2.30 3hwxR1 GLN 457 HB3 0.05 0.01 0.00 -0.04 2.02 2.04 3hwxR1 GLN 457 HG2 0.05 0.14 -0.35 -0.04 2.40 2.21 3hwxR1 GLN 457 HG3 0.06 -0.05 -0.15 -0.04 2.39 2.21 3hwxR1 GLN 457 HE21 0.07 -0.05 -0.01 -0.04 6.97 6.94 3hwxR1 GLN 457 HE22 0.07 -0.00 -0.04 -0.04 7.69 7.68 3hwxR1 VAL 458 H 0.03 0.37 0.09 -0.55 8.24 8.19 3hwxR1 VAL 458 HA 0.02 0.12 0.70 -0.75 4.13 4.21 3hwxR1 VAL 458 HB 0.04 0.05 -0.05 -0.04 2.12 2.12 3hwxR1 VAL 458 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 3hwxR1 VAL 458 HG23 0.04 -0.00 -0.33 -0.04 0.95 0.62 3hwxR1 SER 459 H 0.03 0.16 -0.00 -0.55 8.46 8.10 3hwxR1 SER 459 HA 0.04 0.15 0.59 -0.75 4.49 4.52 3hwxR1 SER 459 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 3hwxR1 SER 459 HB3 0.05 -0.03 0.02 -0.04 3.93 3.92 3hwxR1 ALA 460 H 0.06 0.09 -0.44 -0.55 8.40 7.57 3hwxR1 ALA 460 HA 0.08 0.07 0.44 -0.75 4.34 4.16 3hwxR1 ALA 460 HB3 0.06 0.06 -0.30 -0.04 1.41 1.20 3hwxR1 PRO 461 HA 0.14 -0.02 0.25 -0.51 4.44 4.30 3hwxR1 PRO 461 HB2 0.60 -0.11 0.01 -0.04 2.28 2.74 3hwxR1 PRO 461 HB3 0.22 0.35 0.30 -0.04 2.02 2.85 3hwxR1 PRO 461 HG2 0.31 -0.03 0.13 -0.04 2.03 2.40 3hwxR1 PRO 461 HG3 0.25 0.16 -0.07 -0.04 2.03 2.33 3hwxR1 PRO 461 HD2 0.12 0.11 0.12 -0.04 3.68 3.99 3hwxR1 PRO 461 HD3 0.13 0.05 -0.20 -0.04 3.65 3.58 3hwxR1 LEU 462 H 0.11 0.28 0.03 -0.55 8.37 8.25 3hwxR1 LEU 462 HA 0.29 0.31 0.93 -0.75 4.35 5.13 3hwxR1 LEU 462 HB2 0.10 0.10 0.04 -0.04 1.64 1.84 3hwxR1 LEU 462 HB3 0.06 -0.09 0.08 -0.04 1.64 1.65 3hwxR1 LEU 462 HG 0.12 0.11 -0.12 -0.04 1.64 1.71 3hwxR1 LEU 462 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 3hwxR1 LEU 462 HD23 0.02 -0.06 -0.40 -0.04 0.89 0.41 3hwxR1 VAL 463 H 0.26 0.76 0.39 -0.55 8.24 9.10 3hwxR1 VAL 463 HA -0.12 0.17 1.06 -0.75 4.13 4.48 3hwxR1 VAL 463 HB -0.03 -0.00 0.19 -0.04 2.12 2.24 3hwxR1 VAL 463 HG13 -0.29 -0.03 -0.17 -0.04 0.97 0.44 3hwxR1 VAL 463 HG23 -1.01 0.03 -0.09 -0.04 0.95 -0.16 3hwxR1 LEU 464 H -0.07 0.74 0.31 -0.55 8.37 8.81 3hwxR1 LEU 464 HA 0.03 0.31 1.01 -0.75 4.35 4.94 3hwxR1 LEU 464 HB2 -0.02 0.05 -0.08 -0.04 1.64 1.55 3hwxR1 LEU 464 HB3 -0.04 -0.00 0.12 -0.04 1.64 1.68 3hwxR1 LEU 464 HG -0.07 -0.12 -0.27 -0.04 1.64 1.13 3hwxR1 LEU 464 HD13 -0.02 0.01 -0.18 -0.04 0.93 0.69 3hwxR1 LEU 464 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.64 3hwxR1 ILE 465 H 0.03 0.59 0.33 -0.55 8.25 8.65 3hwxR1 ILE 465 HA -0.10 0.40 1.31 -0.75 4.18 5.04 3hwxR1 ILE 465 HB 0.03 -0.16 0.15 -0.04 1.89 1.87 3hwxR1 ILE 465 HG12 -0.12 0.04 -0.11 -0.04 1.49 1.26 3hwxR1 ILE 465 HG13 0.06 0.07 -0.15 -0.04 1.21 1.15 3hwxR1 ILE 465 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 3hwxR1 ILE 465 HD13 0.28 -0.00 -0.11 -0.04 0.88 1.01 3hwxR1 VAL 466 H -0.11 0.74 0.34 -0.55 8.24 8.66 3hwxR1 VAL 466 HA -0.14 0.30 0.83 -0.75 4.13 4.37 3hwxR1 VAL 466 HB -0.18 -0.10 0.15 -0.04 2.12 1.95 3hwxR1 VAL 466 HG13 -0.85 -0.04 -0.22 -0.04 0.97 -0.18 3hwxR1 VAL 466 HG23 -0.27 0.05 -0.17 -0.04 0.95 0.51 3hwxR1 VAL 467 H -0.04 0.72 0.30 -0.55 8.24 8.67 3hwxR1 VAL 467 HA -0.04 0.28 0.77 -0.75 4.13 4.39 3hwxR1 VAL 467 HB -0.01 -0.15 0.16 -0.04 2.12 2.08 3hwxR1 VAL 467 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 3hwxR1 VAL 467 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 3hwxR1 ASN 468 H 0.03 0.71 0.23 -0.55 8.53 8.95 3hwxR1 ASN 468 HA 0.10 -0.14 0.99 -0.75 4.76 4.95 3hwxR1 ASN 468 HB2 0.28 0.04 -0.01 -0.04 2.88 3.15 3hwxR1 ASN 468 HB3 0.16 0.08 0.18 -0.04 2.79 3.17 3hwxR1 ASN 468 HD21 -0.13 0.21 0.13 -0.04 7.03 7.19 3hwxR1 ASN 468 HD22 0.22 -0.04 0.04 -0.04 7.74 7.92 3hwxR1 ASN 469 H 0.04 0.10 0.25 -0.55 8.53 8.37 3hwxR1 ASN 469 HA 0.02 0.42 0.82 -0.75 4.76 5.28 3hwxR1 ASN 469 HB2 0.02 0.17 0.29 -0.04 2.88 3.32 3hwxR1 ASN 469 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.72 3hwxR1 ASN 469 HD21 0.01 -0.15 0.08 -0.04 7.03 6.93 3hwxR1 ASN 469 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 3hwxR1 ASN 470 H 0.04 -0.08 0.09 -0.55 8.53 8.05 3hwxR1 ASN 470 HA 0.01 -0.10 0.46 -0.75 4.76 4.38 3hwxR1 ASN 470 HB2 0.00 0.03 -0.18 -0.04 2.88 2.70 3hwxR1 ASN 470 HB3 0.01 0.17 0.10 -0.04 2.79 3.03 3hwxR1 ASN 470 HD21 -0.02 0.06 0.02 -0.04 7.03 7.05 3hwxR1 ASN 470 HD22 -0.00 0.04 0.05 -0.04 7.74 7.79 3hwxR1 GLY 471 H 0.05 -0.07 0.20 -0.55 8.43 8.07 3hwxR1 GLY 471 HA2 0.06 0.28 0.26 -0.51 4.01 4.11 3hwxR1 GLY 471 HA3 0.07 0.25 0.78 -0.51 4.01 4.60 3hwxR1 GLY 472 H 0.15 0.68 0.24 -0.55 8.43 8.95 3hwxR1 GLY 472 HA2 0.05 -0.02 0.79 -0.51 4.01 4.32 3hwxR1 GLY 472 HA3 0.19 0.20 0.45 -0.51 4.01 4.34 3hwxR1 GLN 473 H 0.01 0.31 -0.06 -0.55 8.47 8.19 3hwxR1 GLN 473 HA 0.06 0.14 0.05 -0.75 4.36 3.86 3hwxR1 GLN 473 HB2 -0.00 -0.08 0.09 -0.04 2.15 2.12 3hwxR1 GLN 473 HB3 0.01 0.01 0.16 -0.04 2.02 2.17 3hwxR1 GLN 473 HG2 0.04 -0.06 -0.22 -0.04 2.40 2.11 3hwxR1 GLN 473 HG3 0.02 0.28 0.11 -0.04 2.39 2.77 3hwxR1 GLN 473 HE21 0.04 -0.02 -0.00 -0.04 6.97 6.94 3hwxR1 GLN 473 HE22 0.04 0.36 -0.15 -0.04 7.69 7.89 3hwxR1 ILE 474 H -0.17 0.06 -0.47 -0.55 8.25 7.12 3hwxR1 ILE 474 HA -0.13 0.07 0.61 -0.75 4.18 3.98 3hwxR1 ILE 474 HB -0.19 -0.14 0.11 -0.04 1.89 1.63 3hwxR1 ILE 474 HG12 -0.36 0.08 -0.06 -0.04 1.49 1.12 3hwxR1 ILE 474 HG13 -0.15 0.01 0.10 -0.04 1.21 1.13 3hwxR1 ILE 474 HG23 -0.67 0.01 -0.04 -0.04 0.93 0.19 3hwxR1 ILE 474 HD13 -0.16 0.01 -0.00 -0.04 0.88 0.69 3hwxR1 PHE 475 H -0.09 0.61 -0.04 -0.55 8.34 8.27 3hwxR1 PHE 475 HA 0.01 0.15 0.74 -0.75 4.62 4.76 3hwxR1 PHE 475 HB2 0.09 0.02 -0.04 -0.04 3.15 3.18 3hwxR1 PHE 475 HB3 0.05 0.00 0.10 -0.04 3.06 3.18 3hwxR1 PHE 475 HD2 0.09 0.04 -0.04 -0.04 7.28 7.33 3hwxR1 PHE 475 HE2 0.09 0.01 0.00 -0.04 7.38 7.45 3hwxR1 PHE 475 HZ 0.08 0.01 0.00 -0.04 7.32 7.37 3hwxR1 SER 476 H 0.04 0.31 -0.28 -0.55 8.46 7.99 3hwxR1 SER 476 HA 0.04 0.25 0.74 -0.75 4.49 4.77 3hwxR1 SER 476 HB2 0.02 -0.02 0.06 -0.04 3.95 3.98 3hwxR1 SER 476 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 3hwxR1 LEU 477 H -0.01 0.03 -0.18 -0.55 8.37 7.67 3hwxR1 LEU 477 HA -0.00 0.11 0.69 -0.75 4.35 4.39 3hwxR1 LEU 477 HB2 -0.03 -0.15 0.15 -0.04 1.64 1.56 3hwxR1 LEU 477 HB3 -0.05 0.09 0.19 -0.04 1.64 1.83 3hwxR1 LEU 477 HG -0.02 0.09 -0.08 -0.04 1.64 1.59 3hwxR1 LEU 477 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.92 3hwxR1 LEU 477 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 3hwxR1 LEU 478 H 0.02 0.36 0.05 -0.55 8.37 8.26 3hwxR1 LEU 478 HA 0.02 0.14 0.52 -0.75 4.35 4.27 3hwxR1 LEU 478 HB2 0.18 -0.07 0.14 -0.04 1.64 1.85 3hwxR1 LEU 478 HB3 0.10 0.02 -0.02 -0.04 1.64 1.71 3hwxR1 LEU 478 HG 0.00 0.00 0.06 -0.04 1.64 1.67 3hwxR1 LEU 478 HD13 0.16 -0.02 -0.05 -0.04 0.93 0.97 3hwxR1 LEU 478 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 3hwxR1 PRO 479 HA -0.01 0.17 0.21 -0.51 4.44 4.30 3hwxR1 PRO 479 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.40 3hwxR1 PRO 479 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 3hwxR1 PRO 479 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 3hwxR1 PRO 479 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 3hwxR1 PRO 479 HD2 0.02 0.05 0.09 -0.04 3.68 3.79 3hwxR1 PRO 479 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 3hwxR1 THR 480 H -0.05 0.61 -0.42 -0.55 8.28 7.88 3hwxR1 THR 480 HA -0.19 0.03 0.18 -0.75 4.39 3.66 3hwxR1 THR 480 HB -0.88 -0.04 -0.00 -0.04 4.32 3.35 3hwxR1 THR 480 HG23 -0.15 -0.03 -0.04 -0.04 1.22 0.95 3hwxR1 PRO 481 HA -0.05 0.08 0.48 -0.51 4.44 4.44 3hwxR1 PRO 481 HB2 0.01 -0.19 0.06 -0.04 2.28 2.12 3hwxR1 PRO 481 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 3hwxR1 PRO 481 HG2 -0.05 -0.04 0.06 -0.04 2.03 1.96 3hwxR1 PRO 481 HG3 0.01 0.10 0.07 -0.04 2.03 2.16 3hwxR1 PRO 481 HD2 -0.46 0.08 0.16 -0.04 3.68 3.42 3hwxR1 PRO 481 HD3 -0.11 0.20 0.12 -0.04 3.65 3.82 3hwxR1 GLN 482 H -0.02 0.23 0.25 -0.55 8.47 8.38 3hwxR1 GLN 482 HA -0.01 0.10 0.34 -0.75 4.36 4.03 3hwxR1 GLN 482 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 3hwxR1 GLN 482 HB3 0.01 -0.00 0.04 -0.04 2.02 2.02 3hwxR1 GLN 482 HG2 -0.01 0.13 0.11 -0.04 2.40 2.59 3hwxR1 GLN 482 HG3 -0.00 0.02 0.10 -0.04 2.39 2.47 3hwxR1 GLN 482 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 3hwxR1 GLN 482 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 3hwxR1 SER 483 H 0.02 0.09 -0.27 -0.55 8.46 7.75 3hwxR1 SER 483 HA 0.04 0.09 0.15 -0.75 4.49 4.02 3hwxR1 SER 483 HB2 0.03 0.03 0.07 -0.04 3.95 4.04 3hwxR1 SER 483 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 3hwxR1 GLU 484 H 0.10 0.23 -0.17 -0.55 8.60 8.22 3hwxR1 GLU 484 HA 0.27 0.15 0.69 -0.75 4.29 4.64 3hwxR1 GLU 484 HB2 0.21 0.06 0.04 -0.04 2.09 2.36 3hwxR1 GLU 484 HB3 0.40 -0.03 0.06 -0.04 1.99 2.38 3hwxR1 GLU 484 HG2 -0.07 0.04 -0.00 -0.04 2.34 2.27 3hwxR1 GLU 484 HG3 0.19 0.03 -0.06 -0.04 2.34 2.46 3hwxR1 ARG 485 H 0.09 0.41 -0.32 -0.55 8.46 8.09 3hwxR1 ARG 485 HA 0.35 0.02 0.17 -0.75 4.34 4.13 3hwxR1 ARG 485 HB2 -0.10 0.00 -0.04 -0.04 1.90 1.72 3hwxR1 ARG 485 HB3 -0.06 0.26 -0.18 -0.04 1.80 1.78 3hwxR1 ARG 485 HG2 0.02 0.09 0.03 -0.04 1.67 1.77 3hwxR1 ARG 485 HG3 0.06 -0.11 -0.24 -0.04 1.67 1.35 3hwxR1 ARG 485 HD2 0.03 -0.10 -0.06 -0.04 3.22 3.06 3hwxR1 ARG 485 HD3 0.04 0.07 -0.10 -0.04 3.22 3.19 3hwxR1 GLU 486 H 0.08 0.25 -0.11 -0.55 8.60 8.28 3hwxR1 GLU 486 HA 0.07 0.01 0.47 -0.75 4.29 4.08 3hwxR1 GLU 486 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 3hwxR1 GLU 486 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 3hwxR1 GLU 486 HG2 -0.03 0.05 -0.36 -0.04 2.34 1.96 3hwxR1 GLU 486 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 3hwxR1 ARG 487 H -0.00 0.17 -0.14 -0.55 8.46 7.94 3hwxR1 ARG 487 HA -0.17 0.16 0.64 -0.75 4.34 4.20 3hwxR1 ARG 487 HB2 -0.20 -0.02 0.07 -0.04 1.90 1.71 3hwxR1 ARG 487 HB3 -0.52 0.04 0.07 -0.04 1.80 1.36 3hwxR1 ARG 487 HG2 -0.96 0.03 -0.11 -0.04 1.67 0.59 3hwxR1 ARG 487 HG3 -0.34 0.00 0.08 -0.04 1.67 1.37 3hwxR1 ARG 487 HD2 -0.21 -0.01 0.01 -0.04 3.22 2.97 3hwxR1 ARG 487 HD3 -0.48 0.00 -0.01 -0.04 3.22 2.69 3hwxR1 PHE 488 H 0.10 0.40 -0.02 -0.55 8.34 8.26 3hwxR1 PHE 488 HA -0.14 0.20 0.79 -0.75 4.62 4.72 3hwxR1 PHE 488 HB2 -0.14 0.08 0.03 -0.04 3.15 3.08 3hwxR1 PHE 488 HB3 -0.34 -0.00 0.10 -0.04 3.06 2.77 3hwxR1 PHE 488 HD2 -0.04 0.04 0.05 -0.04 7.28 7.28 3hwxR1 PHE 488 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.31 3hwxR1 PHE 488 HZ -0.02 0.00 -0.02 -0.04 7.32 7.25 3hwxR1 TYR 489 H 0.14 0.11 -0.11 -0.55 8.29 7.87 3hwxR1 TYR 489 HA -0.28 0.19 0.90 -0.75 4.56 4.63 3hwxR1 TYR 489 HB2 -0.02 0.18 0.26 -0.04 3.06 3.44 3hwxR1 TYR 489 HB3 -0.26 -0.05 0.04 -0.04 2.98 2.66 3hwxR1 TYR 489 HD2 -0.34 0.01 -0.18 -0.04 7.15 6.60 3hwxR1 TYR 489 HE2 -0.08 -0.02 -0.08 -0.04 6.85 6.62 3hwxR1 LEU 490 H 0.18 0.71 0.27 -0.55 8.37 8.98 3hwxR1 LEU 490 HA 0.27 -0.09 0.37 -0.75 4.35 4.14 3hwxR1 LEU 490 HB2 0.09 0.16 0.17 -0.04 1.64 2.02 3hwxR1 LEU 490 HB3 0.10 -0.09 0.06 -0.04 1.64 1.67 3hwxR1 LEU 490 HG 0.13 0.15 -0.25 -0.04 1.64 1.63 3hwxR1 LEU 490 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 3hwxR1 LEU 490 HD23 0.22 -0.02 -0.31 -0.04 0.89 0.74 3hwxR1 MET 491 H 0.03 0.12 -0.33 -0.55 8.47 7.74 3hwxR1 MET 491 HA -0.03 0.18 0.31 -0.75 4.52 4.22 3hwxR1 MET 491 HB2 0.02 -0.07 -0.01 -0.04 2.15 2.05 3hwxR1 MET 491 HB3 -0.03 0.01 0.04 -0.04 2.03 2.00 3hwxR1 MET 491 HG2 -0.08 0.25 -0.05 -0.04 2.63 2.70 3hwxR1 MET 491 HG3 -0.03 -0.13 -0.47 -0.04 2.56 1.89 3hwxR1 MET 491 HE3 -0.06 0.07 -0.03 -0.04 2.10 2.03 3hwxR1 PRO 492 HA 0.02 -0.16 0.16 -0.51 4.44 3.94 3hwxR1 PRO 492 HB2 -0.01 -0.05 -0.04 -0.04 2.28 2.13 3hwxR1 PRO 492 HB3 0.01 0.29 0.13 -0.04 2.02 2.41 3hwxR1 PRO 492 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3hwxR1 PRO 492 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 3hwxR1 PRO 492 HD2 -0.01 0.35 0.19 -0.04 3.68 4.17 3hwxR1 PRO 492 HD3 0.03 -0.00 -0.06 -0.04 3.65 3.58 3hwxR1 GLN 493 H -0.01 -0.08 0.16 -0.55 8.47 7.99 3hwxR1 GLN 493 HA -0.04 0.33 0.80 -0.75 4.36 4.70 3hwxR1 GLN 493 HB2 -0.03 -0.16 0.06 -0.04 2.15 1.98 3hwxR1 GLN 493 HB3 -0.05 0.04 0.05 -0.04 2.02 2.02 3hwxR1 GLN 493 HG2 0.00 0.12 -0.00 -0.04 2.40 2.48 3hwxR1 GLN 493 HG3 -0.01 -0.06 -0.00 -0.04 2.39 2.28 3hwxR1 GLN 493 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.79 3hwxR1 GLN 493 HE22 -0.02 0.31 -0.26 -0.04 7.69 7.68 3hwxR1 ASN 494 H -0.06 -0.09 -0.03 -0.55 8.53 7.80 3hwxR1 ASN 494 HA -0.10 -0.04 0.30 -0.75 4.76 4.16 3hwxR1 ASN 494 HB2 -0.06 0.20 -0.02 -0.04 2.88 2.96 3hwxR1 ASN 494 HB3 -0.06 -0.00 0.13 -0.04 2.79 2.82 3hwxR1 ASN 494 HD21 -0.03 0.01 -0.12 -0.04 7.03 6.86 3hwxR1 ASN 494 HD22 -0.04 0.08 -0.21 -0.04 7.74 7.54 3hwxR1 VAL 495 H -0.24 0.05 0.09 -0.55 8.24 7.59 3hwxR1 VAL 495 HA -0.20 0.21 0.81 -0.75 4.13 4.20 3hwxR1 VAL 495 HB -0.16 0.12 -0.51 -0.04 2.12 1.53 3hwxR1 VAL 495 HG13 -0.40 -0.04 -0.20 -0.04 0.97 0.29 3hwxR1 VAL 495 HG23 -0.18 0.04 0.05 -0.04 0.95 0.82 3hwxR1 HIS 496 H -0.17 0.25 0.20 -0.55 8.41 8.15 3hwxR1 HIS 496 HA -0.16 0.16 0.49 -0.75 4.63 4.36 3hwxR1 HIS 496 HB2 -0.06 0.00 0.06 -0.04 3.26 3.23 3hwxR1 HIS 496 HB3 0.04 -0.12 0.19 -0.04 3.20 3.27 3hwxR1 HIS 496 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.80 3hwxR1 HIS 496 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 3hwxR1 PHE 497 H 0.34 0.21 0.11 -0.55 8.34 8.44 3hwxR1 PHE 497 HA 0.05 0.20 0.79 -0.75 4.62 4.91 3hwxR1 PHE 497 HB2 0.24 0.06 -0.01 -0.04 3.15 3.41 3hwxR1 PHE 497 HB3 0.12 0.07 0.08 -0.04 3.06 3.29 3hwxR1 PHE 497 HD2 0.11 0.03 -0.10 -0.04 7.28 7.28 3hwxR1 PHE 497 HE2 0.05 -0.02 -0.17 -0.04 7.38 7.19 3hwxR1 PHE 497 HZ 0.03 -0.02 -0.09 -0.04 7.32 7.20 3hwxR1 GLU 498 H -0.22 0.09 -0.06 -0.55 8.60 7.87 3hwxR1 GLU 498 HA -1.54 0.20 0.50 -0.75 4.29 2.69 3hwxR1 GLU 498 HB2 -0.90 -0.01 0.08 -0.04 2.09 1.22 3hwxR1 GLU 498 HB3 -0.50 -0.04 0.10 -0.04 1.99 1.51 3hwxR1 GLU 498 HG2 -0.50 0.03 -0.14 -0.04 2.34 1.69 3hwxR1 GLU 498 HG3 -0.72 0.06 0.00 -0.04 2.34 1.64 3hwxR1 HIS 499 H -0.11 0.06 -0.06 -0.55 8.41 7.75 3hwxR1 HIS 499 HA -0.10 0.15 0.31 -0.75 4.63 4.24 3hwxR1 HIS 499 HB2 -0.07 -0.05 0.08 -0.04 3.26 3.19 3hwxR1 HIS 499 HB3 -0.05 0.09 -0.05 -0.04 3.20 3.15 3hwxR1 HIS 499 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.85 3hwxR1 HIS 499 HE1 -0.05 0.05 -0.02 -0.04 7.75 7.69 3hwxR1 ALA 500 H 0.08 -0.01 -0.27 -0.55 8.40 7.66 3hwxR1 ALA 500 HA 0.17 0.08 0.42 -0.75 4.34 4.26 3hwxR1 ALA 500 HB3 0.22 0.03 0.01 -0.04 1.41 1.63 3hwxR1 ALA 501 H 0.07 0.37 -0.30 -0.55 8.40 7.99 3hwxR1 ALA 501 HA 0.17 0.04 0.41 -0.75 4.34 4.21 3hwxR1 ALA 501 HB3 0.11 0.08 0.11 -0.04 1.41 1.67 3hwxR1 ALA 502 H -0.04 0.63 -0.04 -0.55 8.40 8.40 3hwxR1 ALA 502 HA 0.00 0.03 0.34 -0.75 4.34 3.96 3hwxR1 ALA 502 HB3 -0.03 0.00 0.08 -0.04 1.41 1.43 3hwxR1 MET 503 H 0.01 0.54 -0.16 -0.55 8.47 8.32 3hwxR1 MET 503 HA -0.12 0.01 0.50 -0.75 4.52 4.16 3hwxR1 MET 503 HB2 -0.14 -0.09 0.08 -0.04 2.15 1.96 3hwxR1 MET 503 HB3 -0.07 0.12 0.15 -0.04 2.03 2.19 3hwxR1 MET 503 HG2 -1.68 0.04 -0.32 -0.04 2.63 0.64 3hwxR1 MET 503 HG3 -0.69 -0.00 -0.13 -0.04 2.56 1.69 3hwxR1 MET 503 HE3 -0.29 -0.01 -0.03 -0.04 2.10 1.73 3hwxR1 PHE 504 H 0.17 0.40 -0.20 -0.55 8.34 8.16 3hwxR1 PHE 504 HA 0.04 0.16 0.88 -0.75 4.62 4.94 3hwxR1 PHE 504 HB2 0.05 0.04 -0.03 -0.04 3.15 3.17 3hwxR1 PHE 504 HB3 0.06 0.06 0.04 -0.04 3.06 3.18 3hwxR1 PHE 504 HD2 0.08 0.19 -0.02 -0.04 7.28 7.49 3hwxR1 PHE 504 HE2 0.13 -0.05 -0.02 -0.04 7.38 7.40 3hwxR1 PHE 504 HZ 0.13 -0.08 -0.02 -0.04 7.32 7.31 3hwxR1 GLU 505 H 0.06 0.16 -0.41 -0.55 8.60 7.87 3hwxR1 GLU 505 HA 0.04 0.01 0.27 -0.75 4.29 3.86 3hwxR1 GLU 505 HB2 0.07 0.20 0.01 -0.04 2.09 2.33 3hwxR1 GLU 505 HB3 0.04 -0.07 0.15 -0.04 1.99 2.07 3hwxR1 GLU 505 HG2 0.01 0.04 -0.02 -0.04 2.34 2.32 3hwxR1 GLU 505 HG3 0.02 -0.01 -0.42 -0.04 2.34 1.88 3hwxR1 LEU 506 H 0.09 0.43 -0.04 -0.55 8.37 8.30 3hwxR1 LEU 506 HA 0.05 0.25 0.92 -0.75 4.35 4.82 3hwxR1 LEU 506 HB2 0.10 -0.17 0.03 -0.04 1.64 1.56 3hwxR1 LEU 506 HB3 0.05 0.09 -0.07 -0.04 1.64 1.67 3hwxR1 LEU 506 HG 0.14 0.03 -0.48 -0.04 1.64 1.29 3hwxR1 LEU 506 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 3hwxR1 LEU 506 HD23 0.05 0.05 -0.12 -0.04 0.89 0.83 3hwxR1 LYS 507 H 0.02 0.28 0.16 -0.55 8.42 8.33 3hwxR1 LYS 507 HA -0.02 -0.02 0.40 -0.75 4.32 3.93 3hwxR1 LYS 507 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 3hwxR1 LYS 507 HB3 -0.03 -0.02 -0.00 -0.04 1.79 1.70 3hwxR1 LYS 507 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3hwxR1 LYS 507 HG3 0.02 0.06 0.09 -0.04 1.46 1.58 3hwxR1 LYS 507 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 3hwxR1 LYS 507 HD3 0.01 0.09 -0.03 -0.04 1.68 1.71 3hwxR1 LYS 507 HE2 0.09 -0.07 -0.06 -0.04 2.99 2.90 3hwxR1 LYS 507 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 3hwxR1 TYR 508 H -0.10 0.16 0.25 -0.55 8.29 8.04 3hwxR1 TYR 508 HA -0.10 0.37 1.08 -0.75 4.56 5.16 3hwxR1 TYR 508 HB2 -0.06 0.10 -0.01 -0.04 3.06 3.05 3hwxR1 TYR 508 HB3 -0.14 -0.04 0.12 -0.04 2.98 2.89 3hwxR1 TYR 508 HD2 -0.05 0.07 -0.16 -0.04 7.15 6.96 3hwxR1 TYR 508 HE2 0.03 -0.05 -0.19 -0.04 6.85 6.60 3hwxR1 HIS 509 H -0.55 0.64 0.39 -0.55 8.41 8.34 3hwxR1 HIS 509 HA -0.27 0.09 0.68 -0.75 4.63 4.38 3hwxR1 HIS 509 HB2 -0.30 0.03 0.09 -0.04 3.26 3.05 3hwxR1 HIS 509 HB3 -0.22 -0.06 0.01 -0.04 3.20 2.88 3hwxR1 HIS 509 HD2 -0.17 0.06 -0.26 -0.04 6.97 6.56 3hwxR1 HIS 509 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 3hwxR1 ARG 510 H -0.13 0.20 0.02 -0.55 8.46 8.00 3hwxR1 ARG 510 HA -0.18 0.33 0.89 -0.75 4.34 4.62 3hwxR1 ARG 510 HB2 0.01 -0.11 0.08 -0.04 1.90 1.84 3hwxR1 ARG 510 HB3 0.01 -0.02 0.23 -0.04 1.80 1.98 3hwxR1 ARG 510 HG2 0.00 0.09 0.01 -0.04 1.67 1.73 3hwxR1 ARG 510 HG3 0.03 0.13 0.19 -0.04 1.67 1.97 3hwxR1 ARG 510 HD2 -0.04 0.01 0.05 -0.04 3.22 3.20 3hwxR1 ARG 510 HD3 -0.02 -0.04 0.05 -0.04 3.22 3.17 3hwxR1 PRO 511 HA -0.07 -0.00 0.50 -0.51 4.44 4.36 3hwxR1 PRO 511 HB2 0.01 -0.01 -0.16 -0.04 2.28 2.08 3hwxR1 PRO 511 HB3 -0.10 0.09 -0.29 -0.04 2.02 1.68 3hwxR1 PRO 511 HG2 0.02 0.02 -0.05 -0.04 2.03 1.97 3hwxR1 PRO 511 HG3 -0.14 0.09 -0.10 -0.04 2.03 1.84 3hwxR1 PRO 511 HD2 -0.14 0.26 -0.03 -0.04 3.68 3.72 3hwxR1 PRO 511 HD3 -0.15 0.11 -0.34 -0.04 3.65 3.23 3hwxR1 GLN 512 H -0.14 0.03 0.23 -0.55 8.47 8.05 3hwxR1 GLN 512 HA -0.02 0.26 0.88 -0.75 4.36 4.72 3hwxR1 GLN 512 HB2 -0.14 -0.03 0.12 -0.04 2.15 2.06 3hwxR1 GLN 512 HB3 -0.11 0.01 0.15 -0.04 2.02 2.03 3hwxR1 GLN 512 HG2 -0.02 0.07 -0.10 -0.04 2.40 2.31 3hwxR1 GLN 512 HG3 -0.05 0.05 0.03 -0.04 2.39 2.38 3hwxR1 GLN 512 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.91 3hwxR1 GLN 512 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68 3hwxR1 ASN 513 H -0.46 -0.00 0.14 -0.55 8.53 7.67 3hwxR1 ASN 513 HA -1.74 0.26 0.60 -0.75 4.76 3.13 3hwxR1 ASN 513 HB2 -0.28 0.00 0.15 -0.04 2.88 2.72 3hwxR1 ASN 513 HB3 -0.38 0.18 0.02 -0.04 2.79 2.57 3hwxR1 ASN 513 HD21 -0.11 0.06 0.01 -0.04 7.03 6.94 3hwxR1 ASN 513 HD22 -0.17 0.12 -0.07 -0.04 7.74 7.59 3hwxR1 TRP 514 H -0.53 0.28 0.12 -0.55 7.97 7.29 3hwxR1 TRP 514 HA 0.17 0.08 0.34 -0.75 4.62 4.45 3hwxR1 TRP 514 HB2 0.06 0.01 0.05 -0.04 3.23 3.32 3hwxR1 TRP 514 HB3 0.16 0.08 0.06 -0.04 3.23 3.49 3hwxR1 TRP 514 HD1 0.07 -0.05 0.07 -0.04 7.22 7.28 3hwxR1 TRP 514 HE1 0.20 0.57 -0.08 -0.04 10.20 10.84 3hwxR1 TRP 514 HE3 0.30 -0.03 -0.04 -0.04 7.59 7.78 3hwxR1 TRP 514 HZ2 0.17 0.31 0.09 -0.04 7.44 7.97 3hwxR1 TRP 514 HZ3 0.25 -0.00 -0.09 -0.04 7.13 7.24 3hwxR1 TRP 514 HH2 0.10 -0.11 -0.10 -0.04 7.19 7.04 3hwxR1 GLN 515 H 0.03 0.02 -0.36 -0.55 8.47 7.61 3hwxR1 GLN 515 HA 0.11 0.18 0.43 -0.75 4.36 4.32 3hwxR1 GLN 515 HB2 0.05 0.02 0.06 -0.04 2.15 2.25 3hwxR1 GLN 515 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 3hwxR1 GLN 515 HG2 0.04 0.04 0.05 -0.04 2.40 2.49 3hwxR1 GLN 515 HG3 0.03 0.04 0.00 -0.04 2.39 2.42 3hwxR1 GLN 515 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.89 3hwxR1 GLN 515 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 3hwxR1 GLU 516 H -0.09 0.04 -0.05 -0.55 8.60 7.95 3hwxR1 GLU 516 HA -0.06 0.12 0.43 -0.75 4.29 4.03 3hwxR1 GLU 516 HB2 -0.13 -0.18 0.22 -0.04 2.09 1.95 3hwxR1 GLU 516 HB3 -0.10 0.05 0.08 -0.04 1.99 1.99 3hwxR1 GLU 516 HG2 -0.06 0.10 0.05 -0.04 2.34 2.39 3hwxR1 GLU 516 HG3 -0.08 -0.03 0.07 -0.04 2.34 2.26 3hwxR1 LEU 517 H -0.03 0.42 -0.21 -0.55 8.37 8.01 3hwxR1 LEU 517 HA -0.14 0.02 0.41 -0.75 4.35 3.88 3hwxR1 LEU 517 HB2 0.09 -0.05 -0.06 -0.04 1.64 1.58 3hwxR1 LEU 517 HB3 0.21 0.09 0.04 -0.04 1.64 1.94 3hwxR1 LEU 517 HG 0.16 0.08 -0.34 -0.04 1.64 1.49 3hwxR1 LEU 517 HD13 -0.40 -0.01 -0.06 -0.04 0.93 0.42 3hwxR1 LEU 517 HD23 0.34 0.00 -0.13 -0.04 0.89 1.06 3hwxR1 GLU 518 H 0.12 0.48 -0.15 -0.55 8.60 8.50 3hwxR1 GLU 518 HA 0.20 0.07 0.38 -0.75 4.29 4.19 3hwxR1 GLU 518 HB2 0.14 0.06 0.13 -0.04 2.09 2.37 3hwxR1 GLU 518 HB3 0.16 0.01 0.03 -0.04 1.99 2.16 3hwxR1 GLU 518 HG2 0.34 0.04 -0.01 -0.04 2.34 2.67 3hwxR1 GLU 518 HG3 0.29 0.01 0.06 -0.04 2.34 2.66 3hwxR1 THR 519 H -0.01 0.33 -0.27 -0.55 8.28 7.79 3hwxR1 THR 519 HA -0.02 0.05 0.49 -0.75 4.39 4.16 3hwxR1 THR 519 HB -0.14 -0.03 0.09 -0.04 4.32 4.21 3hwxR1 THR 519 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.14 3hwxR1 ALA 520 H -0.25 0.45 0.02 -0.55 8.40 8.08 3hwxR1 ALA 520 HA -0.53 -0.01 0.43 -0.75 4.34 3.47 3hwxR1 ALA 520 HB3 -0.44 0.04 0.09 -0.04 1.41 1.06 3hwxR1 PHE 521 H -0.15 0.66 -0.13 -0.55 8.34 8.17 3hwxR1 PHE 521 HA -0.46 -0.03 0.19 -0.75 4.62 3.57 3hwxR1 PHE 521 HB2 -0.12 -0.02 0.12 -0.04 3.15 3.09 3hwxR1 PHE 521 HB3 0.04 0.06 -0.07 -0.04 3.06 3.05 3hwxR1 PHE 521 HD2 -0.43 -0.01 -0.14 -0.04 7.28 6.67 3hwxR1 PHE 521 HE2 -0.21 -0.05 -0.10 -0.04 7.38 6.98 3hwxR1 PHE 521 HZ -0.01 -0.09 -0.11 -0.04 7.32 7.07 3hwxR1 ALA 522 H 0.04 0.50 -0.29 -0.55 8.40 8.10 3hwxR1 ALA 522 HA 0.21 0.02 0.31 -0.75 4.34 4.13 3hwxR1 ALA 522 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 3hwxR1 ASP 523 H -0.05 0.52 0.05 -0.55 8.40 8.37 3hwxR1 ASP 523 HA 0.02 0.04 0.45 -0.75 4.63 4.39 3hwxR1 ASP 523 HB2 -0.03 -0.06 0.09 -0.04 2.71 2.66 3hwxR1 ASP 523 HB3 -0.10 0.07 0.08 -0.04 2.70 2.71 3hwxR1 ALA 524 H -0.21 0.53 -0.21 -0.55 8.40 7.97 3hwxR1 ALA 524 HA -0.09 0.01 0.49 -0.75 4.34 4.00 3hwxR1 ALA 524 HB3 -0.41 0.01 0.01 -0.04 1.41 0.98 3hwxR1 TRP 525 H -0.20 0.39 -0.14 -0.55 7.97 7.47 3hwxR1 TRP 525 HA 0.07 0.08 0.53 -0.75 4.62 4.55 3hwxR1 TRP 525 HB2 0.06 0.04 0.06 -0.04 3.23 3.36 3hwxR1 TRP 525 HB3 0.06 -0.02 0.20 -0.04 3.23 3.43 3hwxR1 TRP 525 HD1 0.09 -0.03 0.02 -0.04 7.22 7.26 3hwxR1 TRP 525 HE1 0.08 -0.05 -0.08 -0.04 10.20 10.11 3hwxR1 TRP 525 HE3 0.09 0.06 -0.10 -0.04 7.59 7.60 3hwxR1 TRP 525 HZ2 0.10 0.21 0.03 -0.04 7.44 7.74 3hwxR1 TRP 525 HZ3 0.11 0.16 -0.16 -0.04 7.13 7.19 3hwxR1 TRP 525 HH2 0.18 -0.08 -0.07 -0.04 7.19 7.18 3hwxR1 ARG 526 H 0.11 0.29 -0.82 -0.55 8.46 7.48 3hwxR1 ARG 526 HA 0.14 0.26 1.12 -0.75 4.34 5.10 3hwxR1 ARG 526 HB2 0.09 -0.07 0.14 -0.04 1.90 2.02 3hwxR1 ARG 526 HB3 0.11 0.03 -0.01 -0.04 1.80 1.88 3hwxR1 ARG 526 HG2 0.05 0.29 0.10 -0.04 1.67 2.07 3hwxR1 ARG 526 HG3 0.06 -0.06 0.00 -0.04 1.67 1.63 3hwxR1 ARG 526 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 3hwxR1 ARG 526 HD3 0.04 -0.05 0.04 -0.04 3.22 3.21 3hwxR1 THR 527 H 0.11 0.42 -0.03 -0.55 8.28 8.23 3hwxR1 THR 527 HA 0.07 0.16 0.65 -0.75 4.39 4.52 3hwxR1 THR 527 HB 0.05 0.03 -0.02 -0.04 4.32 4.33 3hwxR1 THR 527 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.08 3hwxR1 PRO 528 HA 0.09 0.02 0.40 -0.51 4.44 4.44 3hwxR1 PRO 528 HB2 0.05 0.12 -0.04 -0.04 2.28 2.37 3hwxR1 PRO 528 HB3 0.06 0.12 -0.12 -0.04 2.02 2.03 3hwxR1 PRO 528 HG2 0.05 0.01 0.08 -0.04 2.03 2.12 3hwxR1 PRO 528 HG3 0.05 0.04 0.05 -0.04 2.03 2.12 3hwxR1 PRO 528 HD2 0.05 0.05 0.15 -0.04 3.68 3.89 3hwxR1 PRO 528 HD3 0.06 0.14 0.07 -0.04 3.65 3.88 3hwxR1 THR 529 H 0.07 0.62 -0.05 -0.55 8.28 8.38 3hwxR1 THR 529 HA 0.04 0.15 0.70 -0.75 4.39 4.54 3hwxR1 THR 529 HB 0.04 0.06 0.00 -0.04 4.32 4.38 3hwxR1 THR 529 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.03 3hwxR1 THR 530 H 0.03 0.25 0.15 -0.55 8.28 8.16 3hwxR1 THR 530 HA 0.02 0.37 0.74 -0.75 4.39 4.77 3hwxR1 THR 530 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 3hwxR1 THR 530 HG23 -0.01 -0.06 -0.21 -0.04 1.22 0.90 3hwxR1 THR 531 H -0.04 0.57 0.49 -0.55 8.28 8.74 3hwxR1 THR 531 HA -0.01 0.19 0.88 -0.75 4.39 4.69 3hwxR1 THR 531 HB -0.14 -0.04 0.12 -0.04 4.32 4.22 3hwxR1 THR 531 HG23 -0.02 -0.04 -0.27 -0.04 1.22 0.84 3hwxR1 VAL 532 H 0.01 0.89 0.25 -0.55 8.24 8.84 3hwxR1 VAL 532 HA -0.05 0.15 0.88 -0.75 4.13 4.35 3hwxR1 VAL 532 HB 0.20 -0.05 0.12 -0.04 2.12 2.34 3hwxR1 VAL 532 HG13 0.06 -0.04 -0.08 -0.04 0.97 0.86 3hwxR1 VAL 532 HG23 0.06 0.02 -0.09 -0.04 0.95 0.91 3hwxR1 ILE 533 H -0.14 0.80 0.40 -0.55 8.25 8.76 3hwxR1 ILE 533 HA -0.35 0.27 0.99 -0.75 4.18 4.34 3hwxR1 ILE 533 HB -0.30 0.01 0.08 -0.04 1.89 1.64 3hwxR1 ILE 533 HG12 -0.25 -0.06 -0.02 -0.04 1.49 1.12 3hwxR1 ILE 533 HG13 -0.22 0.08 -0.72 -0.04 1.21 0.32 3hwxR1 ILE 533 HG23 -0.30 -0.03 -0.20 -0.04 0.93 0.36 3hwxR1 ILE 533 HD13 -0.56 0.02 -0.20 -0.04 0.88 0.10 3hwxR1 GLU 534 H -0.37 0.59 0.31 -0.55 8.60 8.59 3hwxR1 GLU 534 HA -0.06 0.20 1.08 -0.75 4.29 4.76 3hwxR1 GLU 534 HB2 0.20 -0.05 0.03 -0.04 2.09 2.23 3hwxR1 GLU 534 HB3 0.09 -0.02 0.21 -0.04 1.99 2.23 3hwxR1 GLU 534 HG2 0.17 0.01 -0.22 -0.04 2.34 2.26 3hwxR1 GLU 534 HG3 0.20 0.06 0.03 -0.04 2.34 2.59 3hwxR1 MET 535 H -0.08 0.32 0.13 -0.55 8.47 8.30 3hwxR1 MET 535 HA -0.12 0.22 0.74 -0.75 4.52 4.61 3hwxR1 MET 535 HB2 -0.13 -0.01 0.05 -0.04 2.15 2.02 3hwxR1 MET 535 HB3 -0.20 -0.11 0.00 -0.04 2.03 1.68 3hwxR1 MET 535 HG2 -0.29 0.10 -0.08 -0.04 2.63 2.31 3hwxR1 MET 535 HG3 -0.19 0.03 -0.12 -0.04 2.56 2.23 3hwxR1 MET 535 HE3 -0.14 -0.04 -0.23 -0.04 2.10 1.64 3hwxR1 VAL 536 H 0.01 0.31 0.13 -0.55 8.24 8.14 3hwxR1 VAL 536 HA 0.06 0.15 0.82 -0.75 4.13 4.41 3hwxR1 VAL 536 HB 0.07 0.07 0.18 -0.04 2.12 2.40 3hwxR1 VAL 536 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 3hwxR1 VAL 536 HG23 0.22 -0.01 0.04 -0.04 0.95 1.15 3hwxR1 VAL 537 H 0.02 0.54 0.35 -0.55 8.24 8.59 3hwxR1 VAL 537 HA -0.03 0.19 0.85 -0.75 4.13 4.39 3hwxR1 VAL 537 HB -0.05 -0.08 0.10 -0.04 2.12 2.04 3hwxR1 VAL 537 HG13 -0.22 0.03 -0.42 -0.04 0.97 0.32 3hwxR1 VAL 537 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 3hwxR1 ASN 538 H 0.01 0.16 0.19 -0.55 8.53 8.34 3hwxR1 ASN 538 HA 0.02 0.05 0.51 -0.75 4.76 4.59 3hwxR1 ASN 538 HB2 0.02 -0.04 0.20 -0.04 2.88 3.03 3hwxR1 ASN 538 HB3 0.02 -0.01 0.15 -0.04 2.79 2.91 3hwxR1 ASN 538 HD21 0.03 0.07 0.05 -0.04 7.03 7.15 3hwxR1 ASN 538 HD22 0.03 -0.02 0.07 -0.04 7.74 7.78 3hwxR1 ASP 539 H 0.02 0.16 0.27 -0.55 8.40 8.30 3hwxR1 ASP 539 HA 0.02 0.18 0.67 -0.75 4.63 4.75 3hwxR1 ASP 539 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 3hwxR1 ASP 539 HB3 0.02 0.12 0.22 -0.04 2.70 3.02 3hwxR1 THR 540 H 0.02 0.08 -0.09 -0.55 8.28 7.74 3hwxR1 THR 540 HA 0.02 0.17 0.62 -0.75 4.39 4.44 3hwxR1 THR 540 HB 0.02 0.04 0.03 -0.04 4.32 4.36 3hwxR1 THR 540 HG23 0.02 0.02 -0.04 -0.04 1.22 1.19 3hwxR1 ASP 541 H 0.02 0.13 -0.12 -0.55 8.40 7.88 3hwxR1 ASP 541 HA 0.02 0.12 0.33 -0.75 4.63 4.34 3hwxR1 ASP 541 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 3hwxR1 ASP 541 HB3 0.03 0.06 -0.01 -0.04 2.70 2.74 3hwxR1 GLY 542 H 0.01 0.18 -0.28 -0.55 8.43 7.80 3hwxR1 GLY 542 HA2 0.02 -0.04 0.44 -0.51 4.01 3.91 3hwxR1 GLY 542 HA3 0.01 0.02 0.28 -0.51 4.01 3.80 3hwxR1 ALA 543 H 0.00 0.11 -0.08 -0.55 8.40 7.89 3hwxR1 ALA 543 HA -0.01 0.02 0.39 -0.75 4.34 3.98 3hwxR1 ALA 543 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.39 3hwxR1 GLN 544 H 0.01 0.59 -0.18 -0.55 8.47 8.35 3hwxR1 GLN 544 HA 0.01 0.07 0.37 -0.75 4.36 4.05 3hwxR1 GLN 544 HB2 0.01 0.07 -0.01 -0.04 2.15 2.18 3hwxR1 GLN 544 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 3hwxR1 GLN 544 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 3hwxR1 GLN 544 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 3hwxR1 GLN 544 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.88 3hwxR1 GLN 544 HE22 0.01 0.06 -0.03 -0.04 7.69 7.70 3hwxR1 THR 545 H 0.01 0.68 -0.11 -0.55 8.28 8.31 3hwxR1 THR 545 HA 0.01 0.01 0.29 -0.75 4.39 3.94 3hwxR1 THR 545 HB 0.02 0.01 0.21 -0.04 4.32 4.51 3hwxR1 THR 545 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 3hwxR1 LEU 546 H -0.00 0.51 -0.01 -0.55 8.37 8.32 3hwxR1 LEU 546 HA -0.01 0.04 0.43 -0.75 4.35 4.05 3hwxR1 LEU 546 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.60 3hwxR1 LEU 546 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 3hwxR1 LEU 546 HG -0.02 0.05 -0.19 -0.04 1.64 1.44 3hwxR1 LEU 546 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 3hwxR1 LEU 546 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.71 3hwxR1 GLN 547 H -0.01 0.61 -0.16 -0.55 8.47 8.36 3hwxR1 GLN 547 HA -0.02 -0.01 0.38 -0.75 4.36 3.96 3hwxR1 GLN 547 HB2 -0.00 0.17 0.25 -0.04 2.15 2.53 3hwxR1 GLN 547 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.97 3hwxR1 GLN 547 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 3hwxR1 GLN 547 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.37 3hwxR1 GLN 547 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3hwxR1 GLN 547 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 3hwxR1 GLN 548 H -0.00 0.65 0.04 -0.55 8.47 8.61 3hwxR1 GLN 548 HA -0.00 -0.04 0.43 -0.75 4.36 4.00 3hwxR1 GLN 548 HB2 0.00 0.10 0.15 -0.04 2.15 2.37 3hwxR1 GLN 548 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 3hwxR1 GLN 548 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 3hwxR1 GLN 548 HG3 0.01 0.06 0.09 -0.04 2.39 2.50 3hwxR1 GLN 548 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.80 3hwxR1 GLN 548 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3hwxR1 LEU 549 H -0.01 0.55 -0.25 -0.55 8.37 8.11 3hwxR1 LEU 549 HA -0.01 -0.01 0.37 -0.75 4.35 3.94 3hwxR1 LEU 549 HB2 -0.02 0.04 0.17 -0.04 1.64 1.79 3hwxR1 LEU 549 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.56 3hwxR1 LEU 549 HG -0.02 0.04 -0.00 -0.04 1.64 1.62 3hwxR1 LEU 549 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3hwxR1 LEU 549 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 3hwxR1 LEU 550 H -0.03 0.59 0.06 -0.55 8.37 8.44 3hwxR1 LEU 550 HA -0.04 -0.04 0.44 -0.75 4.35 3.95 3hwxR1 LEU 550 HB2 -0.04 0.20 0.29 -0.04 1.64 2.06 3hwxR1 LEU 550 HB3 -0.05 -0.01 -0.00 -0.04 1.64 1.53 3hwxR1 LEU 550 HG -0.05 -0.01 0.10 -0.04 1.64 1.64 3hwxR1 LEU 550 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 3hwxR1 LEU 550 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.81 3hwxR1 ALA 551 H -0.05 0.57 -0.15 -0.55 8.40 8.22 3hwxR1 ALA 551 HA -0.21 -0.00 0.38 -0.75 4.34 3.75 3hwxR1 ALA 551 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 3hwxR1 GLN 552 H -0.03 0.62 -0.04 -0.55 8.47 8.47 3hwxR1 GLN 552 HA 0.05 -0.04 0.24 -0.75 4.36 3.86 3hwxR1 GLN 552 HB2 0.02 -0.03 0.12 -0.04 2.15 2.21 3hwxR1 GLN 552 HB3 -0.00 0.11 0.22 -0.04 2.02 2.31 3hwxR1 GLN 552 HG2 0.02 -0.00 -0.22 -0.04 2.40 2.16 3hwxR1 GLN 552 HG3 0.03 -0.05 0.02 -0.04 2.39 2.34 3hwxR1 GLN 552 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 3hwxR1 GLN 552 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 3hwxR1 VAL 553 H -0.02 0.71 -0.01 -0.55 8.24 8.37 3hwxR1 VAL 553 HA 0.03 -0.01 0.47 -0.75 4.13 3.86 3hwxR1 VAL 553 HB 0.01 0.09 -0.01 -0.04 2.12 2.16 3hwxR1 VAL 553 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.81 3hwxR1 VAL 553 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 3hwxR1 SER 554 H -0.09 0.64 -0.21 -0.55 8.46 8.25 3hwxR1 SER 554 HA -0.00 -0.04 0.18 -0.75 4.49 3.88 3hwxR1 SER 554 HB2 -0.06 0.13 0.17 -0.04 3.95 4.14 3hwxR1 SER 554 HB3 -0.13 0.21 0.16 -0.04 3.93 4.12 3hwxR1 HIS 555 H 0.05 0.20 -0.82 -0.55 8.41 7.29 3hwxR1 HIS 555 HA 0.02 0.13 0.59 -0.75 4.63 4.61 3hwxR1 HIS 555 HB2 0.01 0.19 0.09 -0.04 3.26 3.51 3hwxR1 HIS 555 HB3 0.01 -0.11 -0.01 -0.04 3.20 3.05 3hwxR1 HIS 555 HD2 0.02 0.09 -0.13 -0.04 6.97 6.91 3hwxR1 HIS 555 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.60 3hwxR1 LEU 556 H 0.08 0.19 -0.07 -0.55 8.37 8.03 3hwxR1 LEU 556 HA 0.05 0.14 0.37 -0.75 4.35 4.15 3hwxR1 LEU 556 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 3hwxR1 LEU 556 HB3 0.03 -0.00 0.02 -0.04 1.64 1.65 3hwxR1 LEU 556 HG 0.05 0.15 0.15 -0.04 1.64 1.95 3hwxR1 LEU 556 HD13 0.04 -0.01 0.08 -0.04 0.93 1.00 3hwxR1 LEU 556 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81