============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 28 0.840 -86.761 34.459 -45.641 -99.200 -91.000 TYR 31 0.840 -95.243 29.326 -47.018 -99.200 -91.000 PHE 42 1.000 -83.216 31.433 -36.975 -99.200 -91.000 PHE 47 1.000 -88.649 21.259 -41.707 -99.200 -91.000 TRP 50 1.040 -80.824 24.849 -43.887 -99.200 -91.000 TRP6 50 1.020 -80.543 24.651 -41.549 -99.200 -91.000 PHE 63 1.000 -84.852 22.427 -37.951 -99.200 -91.000 HIS 89 0.900 -65.852 43.582 -35.612 -99.200 -91.000 TYR 100 0.840 -59.772 24.689 -32.950 -99.200 -91.000 HIS 145 0.900 -83.133 25.940 -19.428 -99.200 -91.000 TYR 150 0.840 -81.422 30.564 -32.767 -99.200 -91.000 PHE 154 1.000 -77.716 35.533 -28.825 -99.200 -91.000 HIS 156 0.900 -80.616 31.076 -19.252 -99.200 -91.000 PHE 159 1.000 -78.572 40.386 -22.660 -99.200 -91.000 PHE 171 1.000 -82.158 37.299 -30.893 -99.200 -91.000 TYR 178 0.840 -79.943 41.316 -39.797 -99.200 -91.000 HIS 181 0.900 -82.337 40.965 -49.001 -99.200 -91.000 PHE 183 1.000 -77.517 33.885 -56.373 -99.200 -91.000 PHE 188 1.000 -70.969 35.933 -56.698 -99.200 -91.000 TYR 201 0.840 -67.717 22.802 -40.555 -99.200 -91.000 HIS 216 0.900 -73.484 41.642 -46.788 -99.200 -91.000 HIS 225 0.900 -69.484 51.819 -33.100 -99.200 -91.000 TRP 239 1.040 -73.435 62.877 -37.460 -99.200 -91.000 TRP6 239 1.020 -74.232 61.126 -38.839 -99.200 -91.000 PHE 253 1.000 -81.048 56.328 -43.846 -99.200 -91.000 HIS 255 0.900 -80.724 46.026 -50.772 -99.200 -91.000 TYR 258 0.840 -85.358 45.312 -50.642 -99.200 -91.000 HIS 260 0.900 -89.222 53.075 -56.225 -99.200 -91.000 TRP 284 1.040 -80.860 55.037 -28.156 -99.200 -91.000 TRP6 284 1.020 -78.969 56.405 -28.554 -99.200 -91.000 TYR 288 0.840 -85.740 54.247 -37.823 -99.200 -91.000 PHE 307 1.000 -81.779 54.753 -39.722 -99.200 -91.000 TYR 313 0.840 -79.634 42.777 -33.598 -99.200 -91.000 TYR 314 0.840 -76.976 51.218 -27.176 -99.200 -91.000 PHE 318 1.000 -78.629 40.931 -28.331 -99.200 -91.000 PHE 323 1.000 -75.558 46.178 -31.981 -99.200 -91.000 PHE 327 1.000 -76.917 40.372 -41.619 -99.200 -91.000 TRP 335 1.040 -74.154 33.665 -45.465 -99.200 -91.000 TRP6 335 1.020 -72.883 34.066 -43.510 -99.200 -91.000 HIS 338 0.900 -78.737 31.516 -51.749 -99.200 -91.000 TYR 355 0.840 -52.216 44.127 -68.302 -99.200 -91.000 HIS 358 0.900 -45.621 49.413 -66.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hwkG1 ASP 27 HA 0.00 -0.09 0.21 -0.75 4.63 4.01 3hwkG1 ASP 27 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 3hwkG1 ASP 27 HB3 0.00 -0.01 0.00 -0.04 2.70 2.66 3hwkG1 ILE 28 H 0.00 0.11 0.09 -0.55 8.25 7.90 3hwkG1 ILE 28 HA 0.01 0.13 0.27 -0.75 4.18 3.84 3hwkG1 ILE 28 HB 0.00 -0.01 0.12 -0.04 1.89 1.96 3hwkG1 ILE 28 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 3hwkG1 ILE 28 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.14 3hwkG1 ILE 28 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 3hwkG1 ILE 28 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 3hwkG1 LYS 29 H 0.01 0.20 0.12 -0.55 8.42 8.19 3hwkG1 LYS 29 HA -0.00 0.24 0.81 -0.75 4.32 4.62 3hwkG1 LYS 29 HB2 0.01 -0.04 0.21 -0.04 1.87 2.00 3hwkG1 LYS 29 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 3hwkG1 LYS 29 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 3hwkG1 LYS 29 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 3hwkG1 LYS 29 HD2 -0.00 0.05 -0.09 -0.04 1.69 1.60 3hwkG1 LYS 29 HD3 -0.00 0.03 -0.24 -0.04 1.68 1.43 3hwkG1 LYS 29 HE2 0.00 0.06 -0.12 -0.04 2.99 2.89 3hwkG1 LYS 29 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 3hwkG1 LYS 30 H 0.00 0.33 -0.15 -0.55 8.42 8.05 3hwkG1 LYS 30 HA 0.01 -0.01 0.42 -0.75 4.32 3.98 3hwkG1 LYS 30 HB2 -0.00 0.07 0.14 -0.04 1.87 2.03 3hwkG1 LYS 30 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.76 3hwkG1 LYS 30 HG2 0.00 -0.02 0.01 -0.04 1.46 1.40 3hwkG1 LYS 30 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 3hwkG1 LYS 30 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3hwkG1 LYS 30 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 3hwkG1 LYS 30 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 3hwkG1 LYS 30 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3hwkG1 GLY 31 H 0.01 0.15 0.24 -0.55 8.43 8.28 3hwkG1 GLY 31 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 3hwkG1 GLY 31 HA3 -0.00 0.07 0.40 -0.51 4.01 3.97 3hwkG1 LEU 32 H -0.00 0.43 -0.26 -0.55 8.37 7.99 3hwkG1 LEU 32 HA -0.02 0.09 0.19 -0.75 4.35 3.86 3hwkG1 LEU 32 HB2 -0.10 0.07 -0.07 -0.04 1.64 1.50 3hwkG1 LEU 32 HB3 -0.09 0.00 0.17 -0.04 1.64 1.68 3hwkG1 LEU 32 HG 0.02 -0.09 -0.07 -0.04 1.64 1.46 3hwkG1 LEU 32 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 3hwkG1 LEU 32 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 3hwkG1 ALA 33 H -0.02 0.29 -0.55 -0.55 8.40 7.58 3hwkG1 ALA 33 HA -0.03 -0.00 0.37 -0.75 4.34 3.92 3hwkG1 ALA 33 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3hwkG1 GLY 34 H -0.03 0.12 0.19 -0.55 8.43 8.16 3hwkG1 GLY 34 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 3hwkG1 GLY 34 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 3hwkG1 VAL 35 H -0.04 0.45 -0.38 -0.55 8.24 7.71 3hwkG1 VAL 35 HA -0.02 0.09 0.61 -0.75 4.13 4.05 3hwkG1 VAL 35 HB -0.04 0.06 0.04 -0.04 2.12 2.13 3hwkG1 VAL 35 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3hwkG1 VAL 35 HG23 -0.02 0.03 -0.25 -0.04 0.95 0.67 3hwkG1 VAL 36 H -0.02 0.18 0.17 -0.55 8.24 8.02 3hwkG1 VAL 36 HA -0.06 0.05 0.69 -0.75 4.13 4.05 3hwkG1 VAL 36 HB -0.02 0.01 0.13 -0.04 2.12 2.20 3hwkG1 VAL 36 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 3hwkG1 VAL 36 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 3hwkG1 VAL 37 H 0.01 0.02 0.24 -0.55 8.24 7.95 3hwkG1 VAL 37 HA 0.05 0.21 0.53 -0.75 4.13 4.16 3hwkG1 VAL 37 HB -0.02 0.08 -0.09 -0.04 2.12 2.04 3hwkG1 VAL 37 HG13 0.21 -0.02 -0.12 -0.04 0.97 1.00 3hwkG1 VAL 37 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 3hwkG1 ASP 38 H 0.11 0.11 0.24 -0.55 8.40 8.32 3hwkG1 ASP 38 HA 0.11 0.14 0.36 -0.75 4.63 4.48 3hwkG1 ASP 38 HB2 0.28 0.08 -0.23 -0.04 2.71 2.80 3hwkG1 ASP 38 HB3 0.51 -0.05 -0.07 -0.04 2.70 3.05 3hwkG1 THR 39 H 0.11 0.25 0.17 -0.55 8.28 8.25 3hwkG1 THR 39 HA -0.02 0.17 1.02 -0.75 4.39 4.81 3hwkG1 THR 39 HB 0.01 0.02 0.06 -0.04 4.32 4.36 3hwkG1 THR 39 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 3hwkG1 THR 40 H -0.02 0.25 0.20 -0.55 8.28 8.16 3hwkG1 THR 40 HA 0.07 0.23 0.71 -0.75 4.39 4.65 3hwkG1 THR 40 HB 0.30 0.12 -0.11 -0.04 4.32 4.58 3hwkG1 THR 40 HG23 -0.01 -0.00 -0.00 -0.04 1.22 1.17 3hwkG1 ALA 41 H 0.01 0.22 0.13 -0.55 8.40 8.21 3hwkG1 ALA 41 HA -0.00 0.19 0.80 -0.75 4.34 4.58 3hwkG1 ALA 41 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3hwkG1 ILE 42 H -0.01 -0.01 -0.10 -0.55 8.25 7.58 3hwkG1 ILE 42 HA -0.01 0.22 0.35 -0.75 4.18 3.99 3hwkG1 ILE 42 HB -0.14 -0.10 0.11 -0.04 1.89 1.72 3hwkG1 ILE 42 HG12 -0.08 0.19 -0.03 -0.04 1.49 1.53 3hwkG1 ILE 42 HG13 -0.10 -0.14 -0.02 -0.04 1.21 0.92 3hwkG1 ILE 42 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.77 3hwkG1 ILE 42 HD13 -0.48 0.04 -0.18 -0.04 0.88 0.22 3hwkG1 SER 43 H 0.06 0.16 0.08 -0.55 8.46 8.22 3hwkG1 SER 43 HA 0.12 0.17 0.73 -0.75 4.49 4.76 3hwkG1 SER 43 HB2 0.28 0.19 0.15 -0.04 3.95 4.53 3hwkG1 SER 43 HB3 0.17 0.01 -0.22 -0.04 3.93 3.85 3hwkG1 LYS 44 H 0.08 0.44 0.26 -0.55 8.42 8.65 3hwkG1 LYS 44 HA -0.02 0.07 0.61 -0.75 4.32 4.22 3hwkG1 LYS 44 HB2 -0.01 0.12 -0.33 -0.04 1.87 1.61 3hwkG1 LYS 44 HB3 0.00 -0.05 -0.12 -0.04 1.79 1.58 3hwkG1 LYS 44 HG2 -0.03 0.08 -0.12 -0.04 1.46 1.34 3hwkG1 LYS 44 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 3hwkG1 LYS 44 HD2 -0.02 0.02 -0.11 -0.04 1.69 1.54 3hwkG1 LYS 44 HD3 -0.01 -0.08 -0.24 -0.04 1.68 1.31 3hwkG1 LYS 44 HE2 -0.02 0.08 -0.01 -0.04 2.99 2.99 3hwkG1 LYS 44 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.93 3hwkG1 VAL 45 H -0.06 0.19 0.10 -0.55 8.24 7.93 3hwkG1 VAL 45 HA 0.03 0.17 0.90 -0.75 4.13 4.47 3hwkG1 VAL 45 HB -0.10 0.01 0.09 -0.04 2.12 2.08 3hwkG1 VAL 45 HG13 0.05 -0.01 -0.33 -0.04 0.97 0.65 3hwkG1 VAL 45 HG23 -0.02 -0.03 -0.08 -0.04 0.95 0.78 3hwkG1 VAL 46 H 0.02 0.84 0.20 -0.55 8.24 8.75 3hwkG1 VAL 46 HA -0.00 0.16 0.45 -0.75 4.13 3.99 3hwkG1 VAL 46 HB 0.01 -0.04 0.19 -0.04 2.12 2.24 3hwkG1 VAL 46 HG13 0.00 -0.06 -0.07 -0.04 0.97 0.80 3hwkG1 VAL 46 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.90 3hwkG1 PRO 47 HA 0.03 0.07 0.28 -0.51 4.44 4.30 3hwkG1 PRO 47 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 3hwkG1 PRO 47 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3hwkG1 PRO 47 HG2 -0.01 0.05 0.11 -0.04 2.03 2.14 3hwkG1 PRO 47 HG3 -0.01 0.09 0.13 -0.04 2.03 2.20 3hwkG1 PRO 47 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 3hwkG1 PRO 47 HD3 -0.01 0.28 0.37 -0.04 3.65 4.24 3hwkG1 GLN 48 H 0.00 0.09 -0.13 -0.55 8.47 7.89 3hwkG1 GLN 48 HA 0.01 0.09 0.32 -0.75 4.36 4.02 3hwkG1 THR 49 H 0.01 0.05 -0.22 -0.55 8.28 7.57 3hwkG1 THR 49 HA 0.01 0.27 0.74 -0.75 4.39 4.66 3hwkG1 THR 49 HB 0.00 0.01 -0.08 -0.04 4.32 4.22 3hwkG1 THR 49 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.11 3hwkG1 ASN 50 H 0.03 0.33 -0.19 -0.55 8.53 8.16 3hwkG1 ASN 50 HA 0.07 0.00 0.22 -0.75 4.76 4.30 3hwkG1 ASN 50 HB2 0.06 0.06 -0.01 -0.04 2.88 2.95 3hwkG1 ASN 50 HB3 0.03 0.12 0.25 -0.04 2.79 3.14 3hwkG1 ASN 50 HD21 -0.08 0.30 -0.12 -0.04 7.03 7.09 3hwkG1 ASN 50 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 3hwkG1 SER 51 H 0.04 0.26 0.01 -0.55 8.46 8.22 3hwkG1 SER 51 HA 0.02 0.18 0.86 -0.75 4.49 4.79 3hwkG1 SER 51 HB2 0.01 0.07 -0.24 -0.04 3.95 3.75 3hwkG1 SER 51 HB3 0.01 -0.06 0.02 -0.04 3.93 3.85 3hwkG1 LEU 52 H 0.04 0.17 0.19 -0.55 8.37 8.21 3hwkG1 LEU 52 HA 0.06 0.18 0.88 -0.75 4.35 4.72 3hwkG1 LEU 52 HB2 0.20 -0.05 0.09 -0.04 1.64 1.84 3hwkG1 LEU 52 HB3 0.04 -0.05 0.14 -0.04 1.64 1.72 3hwkG1 LEU 52 HG 0.02 0.03 -0.26 -0.04 1.64 1.39 3hwkG1 LEU 52 HD13 0.17 0.01 -0.11 -0.04 0.93 0.96 3hwkG1 LEU 52 HD23 0.36 0.04 0.01 -0.04 0.89 1.25 3hwkG1 THR 53 H 0.04 0.63 0.35 -0.55 8.28 8.75 3hwkG1 THR 53 HA -0.04 0.25 0.80 -0.75 4.39 4.64 3hwkG1 THR 53 HB 0.01 -0.10 -0.47 -0.04 4.32 3.71 3hwkG1 THR 53 HG23 -0.01 0.02 -0.40 -0.04 1.22 0.79 3hwkG1 TYR 54 H 0.05 0.63 0.15 -0.55 8.29 8.58 3hwkG1 TYR 54 HA 0.05 0.18 1.01 -0.75 4.56 5.05 3hwkG1 TYR 54 HB2 0.07 -0.02 0.11 -0.04 3.06 3.17 3hwkG1 TYR 54 HB3 0.03 0.09 -0.03 -0.04 2.98 3.03 3hwkG1 TYR 54 HD2 0.04 0.04 -0.12 -0.04 7.15 7.07 3hwkG1 TYR 54 HE2 0.08 0.16 -0.01 -0.04 6.85 7.04 3hwkG1 ARG 55 H 0.12 0.70 0.22 -0.55 8.46 8.95 3hwkG1 ARG 55 HA 0.03 0.16 0.31 -0.75 4.34 4.08 3hwkG1 ARG 55 HB2 0.15 -0.01 0.01 -0.04 1.90 2.01 3hwkG1 ARG 55 HB3 0.05 0.12 0.21 -0.04 1.80 2.14 3hwkG1 ARG 55 HG2 0.06 -0.12 -0.19 -0.04 1.67 1.38 3hwkG1 ARG 55 HG3 0.06 0.08 -0.14 -0.04 1.67 1.63 3hwkG1 ARG 55 HD2 0.02 -0.01 0.10 -0.04 3.22 3.29 3hwkG1 ARG 55 HD3 0.02 0.13 0.22 -0.04 3.22 3.55 3hwkG1 GLY 56 H 0.01 0.00 -0.56 -0.55 8.43 7.33 3hwkG1 GLY 56 HA2 -0.08 -0.04 0.17 -0.51 4.01 3.54 3hwkG1 GLY 56 HA3 -0.23 0.19 0.44 -0.51 4.01 3.91 3hwkG1 TYR 57 H 0.04 0.55 -0.39 -0.55 8.29 7.94 3hwkG1 TYR 57 HA -0.01 0.21 0.78 -0.75 4.56 4.78 3hwkG1 TYR 57 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 3hwkG1 TYR 57 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.86 3hwkG1 TYR 57 HD2 0.01 0.06 -0.03 -0.04 7.15 7.16 3hwkG1 TYR 57 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.78 3hwkG1 PRO 58 HA -0.03 0.27 0.53 -0.51 4.44 4.70 3hwkG1 PRO 58 HB2 -0.01 -0.19 0.12 -0.04 2.28 2.17 3hwkG1 PRO 58 HB3 -0.01 0.07 0.09 -0.04 2.02 2.12 3hwkG1 PRO 58 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3hwkG1 PRO 58 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 3hwkG1 PRO 58 HD2 0.11 0.05 0.21 -0.04 3.68 4.01 3hwkG1 PRO 58 HD3 0.06 0.33 0.31 -0.04 3.65 4.30 3hwkG1 VAL 59 H -0.14 0.85 0.39 -0.55 8.24 8.79 3hwkG1 VAL 59 HA -0.35 0.07 0.28 -0.75 4.13 3.38 3hwkG1 VAL 59 HB -0.42 0.03 0.00 -0.04 2.12 1.69 3hwkG1 VAL 59 HG13 -0.09 -0.01 -0.00 -0.04 0.97 0.82 3hwkG1 VAL 59 HG23 -0.40 0.02 -0.05 -0.04 0.95 0.48 3hwkG1 GLN 60 H -0.07 0.10 -0.25 -0.55 8.47 7.70 3hwkG1 GLN 60 HA -0.07 0.09 0.37 -0.75 4.36 4.00 3hwkG1 GLN 60 HB2 -0.05 0.02 0.08 -0.04 2.15 2.17 3hwkG1 GLN 60 HB3 -0.06 0.04 0.10 -0.04 2.02 2.07 3hwkG1 GLN 60 HG2 -0.03 0.03 -0.17 -0.04 2.40 2.19 3hwkG1 GLN 60 HG3 -0.03 0.06 -0.03 -0.04 2.39 2.35 3hwkG1 GLN 60 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 3hwkG1 GLN 60 HE22 -0.02 0.04 -0.01 -0.04 7.69 7.67 3hwkG1 ASP 61 H -0.04 0.22 -0.23 -0.55 8.40 7.81 3hwkG1 ASP 61 HA -0.03 0.10 0.66 -0.75 4.63 4.61 3hwkG1 ASP 61 HB2 0.01 0.11 0.11 -0.04 2.71 2.90 3hwkG1 ASP 61 HB3 -0.01 0.01 0.02 -0.04 2.70 2.67 3hwkG1 LEU 62 H -0.05 0.47 -0.11 -0.55 8.37 8.14 3hwkG1 LEU 62 HA -0.07 0.01 0.43 -0.75 4.35 3.97 3hwkG1 LEU 62 HB2 -0.08 0.12 0.08 -0.04 1.64 1.73 3hwkG1 LEU 62 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.52 3hwkG1 LEU 62 HG -0.02 0.06 -0.15 -0.04 1.64 1.49 3hwkG1 LEU 62 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 3hwkG1 LEU 62 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.64 3hwkG1 ALA 63 H -0.06 0.49 -0.21 -0.55 8.40 8.07 3hwkG1 ALA 63 HA -0.02 0.05 0.28 -0.75 4.34 3.90 3hwkG1 ALA 63 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 3hwkG1 ALA 64 H -0.04 0.29 -0.30 -0.55 8.40 7.80 3hwkG1 ALA 64 HA -0.02 0.06 0.63 -0.75 4.34 4.25 3hwkG1 ALA 64 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 3hwkG1 ARG 65 H -0.03 0.28 -0.23 -0.55 8.46 7.92 3hwkG1 ARG 65 HA -0.02 0.18 0.76 -0.75 4.34 4.51 3hwkG1 ARG 65 HB2 -0.05 0.10 0.02 -0.04 1.90 1.93 3hwkG1 ARG 65 HB3 -0.04 -0.08 0.02 -0.04 1.80 1.67 3hwkG1 ARG 65 HG2 -0.02 0.03 -0.16 -0.04 1.67 1.48 3hwkG1 ARG 65 HG3 -0.03 -0.01 -0.13 -0.04 1.67 1.45 3hwkG1 ARG 65 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 3hwkG1 ARG 65 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.10 3hwkG1 CYS 66 H -0.03 0.61 0.14 -0.55 8.50 8.67 3hwkG1 CYS 66 HA -0.04 0.11 0.88 -0.75 4.58 4.78 3hwkG1 CYS 66 HB2 -0.04 0.13 0.09 -0.04 2.97 3.11 3hwkG1 CYS 66 HB3 -0.06 -0.12 0.09 -0.04 2.97 2.85 3hwkG1 SER 67 H -0.01 0.06 0.19 -0.55 8.46 8.14 3hwkG1 SER 67 HA 0.07 0.24 0.76 -0.75 4.49 4.80 3hwkG1 SER 67 HB2 0.10 -0.10 0.18 -0.04 3.95 4.09 3hwkG1 SER 67 HB3 0.04 0.16 0.13 -0.04 3.93 4.22 3hwkG1 PHE 68 H 0.20 0.16 0.16 -0.55 8.34 8.30 3hwkG1 PHE 68 HA -0.09 0.17 0.44 -0.75 4.62 4.38 3hwkG1 PHE 68 HB2 -0.09 0.09 0.12 -0.04 3.15 3.23 3hwkG1 PHE 68 HB3 -0.15 -0.10 0.10 -0.04 3.06 2.87 3hwkG1 PHE 68 HD2 -0.73 -0.05 -0.15 -0.04 7.28 6.32 3hwkG1 PHE 68 HE2 -0.45 0.13 -0.01 -0.04 7.38 7.01 3hwkG1 PHE 68 HZ -0.25 0.18 0.15 -0.04 7.32 7.36 3hwkG1 GLU 69 H 0.09 0.01 -0.12 -0.55 8.60 8.03 3hwkG1 GLU 69 HA 0.03 0.16 0.40 -0.75 4.29 4.13 3hwkG1 GLU 69 HB2 0.11 -0.07 0.08 -0.04 2.09 2.16 3hwkG1 GLU 69 HB3 0.29 0.09 -0.02 -0.04 1.99 2.31 3hwkG1 GLU 69 HG2 0.21 0.10 0.05 -0.04 2.34 2.67 3hwkG1 GLU 69 HG3 0.20 0.10 0.05 -0.04 2.34 2.65 3hwkG1 GLN 70 H -0.05 0.03 -0.24 -0.55 8.47 7.65 3hwkG1 GLN 70 HA -0.20 0.07 0.47 -0.75 4.36 3.95 3hwkG1 GLN 70 HB2 -0.08 0.08 0.16 -0.04 2.15 2.27 3hwkG1 GLN 70 HB3 -0.13 0.07 0.04 -0.04 2.02 1.96 3hwkG1 GLN 70 HG2 -0.15 0.07 0.05 -0.04 2.40 2.32 3hwkG1 GLN 70 HG3 -0.07 -0.11 0.06 -0.04 2.39 2.23 3hwkG1 GLN 70 HE21 -0.07 0.07 0.02 -0.04 6.97 6.96 3hwkG1 GLN 70 HE22 -0.10 0.01 -0.01 -0.04 7.69 7.55 3hwkG1 VAL 71 H -0.14 0.38 -0.18 -0.55 8.24 7.74 3hwkG1 VAL 71 HA -0.08 0.04 0.39 -0.75 4.13 3.73 3hwkG1 VAL 71 HB -0.10 0.06 0.10 -0.04 2.12 2.13 3hwkG1 VAL 71 HG13 0.06 0.01 -0.12 -0.04 0.97 0.87 3hwkG1 VAL 71 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 3hwkG1 ALA 72 H -0.57 0.64 -0.08 -0.55 8.40 7.84 3hwkG1 ALA 72 HA -0.81 0.02 0.48 -0.75 4.34 3.27 3hwkG1 ALA 72 HB3 -0.81 0.02 0.07 -0.04 1.41 0.66 3hwkG1 PHE 73 H -0.39 0.55 -0.11 -0.55 8.34 7.84 3hwkG1 PHE 73 HA -0.42 0.01 0.45 -0.75 4.62 3.90 3hwkG1 PHE 73 HB2 -1.31 0.01 0.13 -0.04 3.15 1.95 3hwkG1 PHE 73 HB3 -0.45 0.13 0.20 -0.04 3.06 2.90 3hwkG1 PHE 73 HD2 -0.55 0.11 -0.15 -0.04 7.28 6.65 3hwkG1 PHE 73 HE2 -0.02 0.06 -0.18 -0.04 7.38 7.19 3hwkG1 PHE 73 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 3hwkG1 LEU 74 H -0.04 0.54 -0.17 -0.55 8.37 8.16 3hwkG1 LEU 74 HA 0.12 0.18 0.17 -0.75 4.35 4.06 3hwkG1 LEU 74 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.56 3hwkG1 LEU 74 HB3 -0.03 0.08 0.16 -0.04 1.64 1.81 3hwkG1 LEU 74 HG 0.09 0.02 -0.46 -0.04 1.64 1.26 3hwkG1 LEU 74 HD13 0.22 -0.02 -0.31 -0.04 0.93 0.77 3hwkG1 LEU 74 HD23 0.16 0.01 -0.08 -0.04 0.89 0.94 3hwkG1 LEU 75 H -0.23 0.63 -0.14 -0.55 8.37 8.08 3hwkG1 LEU 75 HA -0.11 -0.01 0.31 -0.75 4.35 3.78 3hwkG1 LEU 75 HB2 -0.55 0.11 0.09 -0.04 1.64 1.24 3hwkG1 LEU 75 HB3 -0.29 -0.06 -0.09 -0.04 1.64 1.16 3hwkG1 LEU 75 HG -0.28 0.10 0.01 -0.04 1.64 1.44 3hwkG1 LEU 75 HD13 -0.47 -0.03 -0.16 -0.04 0.93 0.22 3hwkG1 LEU 75 HD23 -0.48 -0.03 -0.06 -0.04 0.89 0.28 3hwkG1 TRP 76 H -0.21 0.43 -0.25 -0.55 7.97 7.40 3hwkG1 TRP 76 HA -0.09 0.04 0.49 -0.75 4.62 4.31 3hwkG1 TRP 76 HB2 -0.19 0.06 0.13 -0.04 3.23 3.19 3hwkG1 TRP 76 HB3 -0.11 -0.07 -0.01 -0.04 3.23 3.00 3hwkG1 TRP 76 HD1 -0.04 -0.01 -0.07 -0.04 7.22 7.07 3hwkG1 TRP 76 HE1 0.01 -0.02 0.01 -0.04 10.20 10.16 3hwkG1 TRP 76 HE3 0.22 -0.02 -0.10 -0.04 7.59 7.65 3hwkG1 TRP 76 HZ2 0.02 0.05 -0.10 -0.04 7.44 7.37 3hwkG1 TRP 76 HZ3 0.20 -0.04 -0.09 -0.04 7.13 7.15 3hwkG1 TRP 76 HH2 0.03 0.03 -0.13 -0.04 7.19 7.07 3hwkG1 ARG 77 H -0.14 0.62 0.03 -0.55 8.46 8.42 3hwkG1 ARG 77 HA -0.08 0.11 0.63 -0.75 4.34 4.25 3hwkG1 ARG 77 HB2 -0.34 0.05 0.04 -0.04 1.90 1.61 3hwkG1 ARG 77 HB3 -0.21 -0.08 0.05 -0.04 1.80 1.52 3hwkG1 ARG 77 HG2 -0.82 0.16 0.09 -0.04 1.67 1.06 3hwkG1 ARG 77 HG3 -2.16 -0.10 -0.02 -0.04 1.67 -0.65 3hwkG1 ARG 77 HD2 -0.21 0.01 -0.02 -0.04 3.22 2.96 3hwkG1 ARG 77 HD3 -0.17 0.01 -0.17 -0.04 3.22 2.85 3hwkG1 GLY 78 H -0.01 0.64 0.05 -0.55 8.43 8.56 3hwkG1 GLY 78 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 3hwkG1 GLY 78 HA3 0.02 0.12 0.75 -0.51 4.01 4.39 3hwkG1 GLU 79 H 0.09 0.17 -0.16 -0.55 8.60 8.16 3hwkG1 GLU 79 HA 0.18 0.17 0.75 -0.75 4.29 4.63 3hwkG1 GLU 79 HB2 0.17 -0.03 -0.14 -0.04 2.09 2.05 3hwkG1 GLU 79 HB3 0.12 -0.02 0.06 -0.04 1.99 2.11 3hwkG1 GLU 79 HG2 0.07 0.01 -0.46 -0.04 2.34 1.92 3hwkG1 GLU 79 HG3 0.08 -0.05 -0.10 -0.04 2.34 2.23 3hwkG1 LEU 80 H 0.14 0.12 0.09 -0.55 8.37 8.17 3hwkG1 LEU 80 HA 0.01 0.11 0.60 -0.75 4.35 4.32 3hwkG1 LEU 80 HB2 -0.06 -0.03 0.09 -0.04 1.64 1.60 3hwkG1 LEU 80 HB3 -0.14 0.08 -0.03 -0.04 1.64 1.51 3hwkG1 LEU 80 HG -0.29 0.01 0.01 -0.04 1.64 1.33 3hwkG1 LEU 80 HD13 -0.49 -0.00 -0.02 -0.04 0.93 0.37 3hwkG1 LEU 80 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.66 3hwkG1 PRO 81 HA -0.54 0.08 0.50 -0.51 4.44 3.97 3hwkG1 PRO 81 HB2 -0.66 0.03 -0.04 -0.04 2.28 1.57 3hwkG1 PRO 81 HB3 -2.36 0.06 0.00 -0.04 2.02 -0.32 3hwkG1 PRO 81 HG2 -0.36 -0.02 0.04 -0.04 2.03 1.65 3hwkG1 PRO 81 HG3 -0.61 0.01 0.07 -0.04 2.03 1.46 3hwkG1 PRO 81 HD2 -0.22 0.04 0.22 -0.04 3.68 3.67 3hwkG1 PRO 81 HD3 -0.22 0.24 0.24 -0.04 3.65 3.87 3hwkG1 THR 82 H -0.18 0.09 0.17 -0.55 8.28 7.81 3hwkG1 THR 82 HA -0.09 0.22 0.67 -0.75 4.39 4.44 3hwkG1 THR 82 HB -0.04 -0.01 0.16 -0.04 4.32 4.39 3hwkG1 THR 82 HG23 -0.03 0.06 0.06 -0.04 1.22 1.28 3hwkG1 ASP 83 H -0.06 0.23 0.14 -0.55 8.40 8.16 3hwkG1 ASP 83 HA -0.06 0.10 0.40 -0.75 4.63 4.32 3hwkG1 ASP 83 HB2 -0.03 -0.00 0.13 -0.04 2.71 2.77 3hwkG1 ASP 83 HB3 -0.02 0.05 0.05 -0.04 2.70 2.74 3hwkG1 ALA 84 H -0.03 0.08 -0.19 -0.55 8.40 7.72 3hwkG1 ALA 84 HA 0.00 0.13 0.35 -0.75 4.34 4.07 3hwkG1 ALA 84 HB3 0.00 0.03 0.04 -0.04 1.41 1.45 3hwkG1 GLU 85 H -0.06 0.02 -0.22 -0.55 8.60 7.79 3hwkG1 GLU 85 HA 0.05 0.11 0.50 -0.75 4.29 4.20 3hwkG1 GLU 85 HB2 -0.25 -0.07 0.18 -0.04 2.09 1.91 3hwkG1 GLU 85 HB3 -0.21 0.08 -0.01 -0.04 1.99 1.82 3hwkG1 GLU 85 HG2 0.11 0.09 0.04 -0.04 2.34 2.54 3hwkG1 GLU 85 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 3hwkG1 LEU 86 H -0.16 0.61 -0.17 -0.55 8.37 8.10 3hwkG1 LEU 86 HA -0.08 0.02 0.42 -0.75 4.35 3.96 3hwkG1 LEU 86 HB2 -0.21 0.05 0.00 -0.04 1.64 1.45 3hwkG1 LEU 86 HB3 -0.07 0.12 0.10 -0.04 1.64 1.76 3hwkG1 LEU 86 HG 0.03 -0.00 -0.17 -0.04 1.64 1.46 3hwkG1 LEU 86 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 3hwkG1 LEU 86 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 3hwkG1 ALA 87 H 0.01 0.55 -0.13 -0.55 8.40 8.28 3hwkG1 ALA 87 HA 0.06 -0.01 0.34 -0.75 4.34 3.98 3hwkG1 ALA 87 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 3hwkG1 LEU 88 H 0.08 0.38 -0.20 -0.55 8.37 8.09 3hwkG1 LEU 88 HA 0.07 0.06 0.57 -0.75 4.35 4.30 3hwkG1 LEU 88 HB2 0.13 0.07 0.12 -0.04 1.64 1.92 3hwkG1 LEU 88 HB3 0.09 -0.01 0.02 -0.04 1.64 1.71 3hwkG1 LEU 88 HG 0.06 0.13 0.09 -0.04 1.64 1.88 3hwkG1 LEU 88 HD13 0.06 -0.01 -0.00 -0.04 0.93 0.94 3hwkG1 LEU 88 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3hwkG1 PHE 89 H 0.29 0.54 -0.04 -0.55 8.34 8.58 3hwkG1 PHE 89 HA 0.14 0.03 0.46 -0.75 4.62 4.51 3hwkG1 PHE 89 HB2 0.29 0.06 0.13 -0.04 3.15 3.59 3hwkG1 PHE 89 HB3 0.11 0.02 0.20 -0.04 3.06 3.35 3hwkG1 PHE 89 HD2 0.20 -0.03 -0.08 -0.04 7.28 7.33 3hwkG1 PHE 89 HE2 0.25 -0.02 -0.01 -0.04 7.38 7.56 3hwkG1 PHE 89 HZ 0.14 0.00 -0.14 -0.04 7.32 7.29 3hwkG1 SER 90 H 0.24 0.88 -0.04 -0.55 8.46 9.00 3hwkG1 SER 90 HA 0.10 -0.04 0.40 -0.75 4.49 4.20 3hwkG1 SER 90 HB2 0.16 -0.07 0.06 -0.04 3.95 4.07 3hwkG1 SER 90 HB3 0.10 0.12 0.10 -0.04 3.93 4.21 3hwkG1 GLN 91 H 0.07 0.48 -0.16 -0.55 8.47 8.32 3hwkG1 GLN 91 HA 0.04 0.02 0.45 -0.75 4.36 4.12 3hwkG1 GLN 91 HB2 0.04 0.09 0.18 -0.04 2.15 2.42 3hwkG1 GLN 91 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 3hwkG1 GLN 91 HG2 0.05 0.05 0.09 -0.04 2.40 2.55 3hwkG1 GLN 91 HG3 0.04 -0.04 0.03 -0.04 2.39 2.37 3hwkG1 GLN 91 HE21 0.03 0.00 0.00 -0.04 6.97 6.97 3hwkG1 GLN 91 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 3hwkG1 ARG 92 H 0.00 0.50 -0.19 -0.55 8.46 8.22 3hwkG1 ARG 92 HA -0.00 0.03 0.44 -0.75 4.34 4.05 3hwkG1 ARG 92 HB2 -0.00 -0.02 0.09 -0.04 1.90 1.93 3hwkG1 ARG 92 HB3 -0.08 0.10 0.13 -0.04 1.80 1.92 3hwkG1 ARG 92 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.50 3hwkG1 ARG 92 HG3 -0.06 0.02 -0.25 -0.04 1.67 1.34 3hwkG1 ARG 92 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.12 3hwkG1 ARG 92 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 3hwkG1 GLU 93 H -0.12 0.46 -0.17 -0.55 8.60 8.23 3hwkG1 GLU 93 HA -0.03 0.05 0.41 -0.75 4.29 3.97 3hwkG1 GLU 93 HB2 -0.23 0.02 0.11 -0.04 2.09 1.95 3hwkG1 GLU 93 HB3 0.01 0.09 0.19 -0.04 1.99 2.24 3hwkG1 GLU 93 HG2 0.12 0.04 -0.00 -0.04 2.34 2.45 3hwkG1 GLU 93 HG3 0.12 -0.09 -0.02 -0.04 2.34 2.30 3hwkG1 ARG 94 H 0.04 0.57 -0.03 -0.55 8.46 8.48 3hwkG1 ARG 94 HA 0.07 0.02 0.31 -0.75 4.34 3.99 3hwkG1 ARG 94 HB2 0.05 0.05 0.12 -0.04 1.90 2.08 3hwkG1 ARG 94 HB3 0.06 -0.05 0.05 -0.04 1.80 1.81 3hwkG1 ARG 94 HG2 0.09 -0.01 0.02 -0.04 1.67 1.73 3hwkG1 ARG 94 HG3 0.08 0.11 0.07 -0.04 1.67 1.89 3hwkG1 ARG 94 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 3hwkG1 ARG 94 HD3 0.08 0.12 -0.02 -0.04 3.22 3.36 3hwkG1 ALA 95 H 0.02 0.46 -0.34 -0.55 8.40 8.00 3hwkG1 ALA 95 HA 0.03 0.02 0.57 -0.75 4.34 4.20 3hwkG1 ALA 95 HB3 0.02 -0.00 0.10 -0.04 1.41 1.48 3hwkG1 SER 96 H 0.03 0.52 -0.40 -0.55 8.46 8.07 3hwkG1 SER 96 HA 0.03 0.15 0.92 -0.75 4.49 4.84 3hwkG1 SER 96 HB2 0.04 0.04 0.06 -0.04 3.95 4.05 3hwkG1 SER 96 HB3 0.04 -0.10 0.15 -0.04 3.93 3.98 3hwkG1 ARG 97 H 0.05 0.20 -0.28 -0.55 8.46 7.87 3hwkG1 ARG 97 HA 0.07 0.17 0.17 -0.75 4.34 4.00 3hwkG1 ARG 97 HB2 0.05 0.06 0.07 -0.04 1.90 2.05 3hwkG1 ARG 97 HB3 0.06 -0.09 -0.00 -0.04 1.80 1.73 3hwkG1 ARG 97 HG2 0.09 0.13 0.04 -0.04 1.67 1.88 3hwkG1 ARG 97 HG3 0.08 0.17 0.00 -0.04 1.67 1.88 3hwkG1 ARG 97 HD2 0.07 0.09 0.01 -0.04 3.22 3.34 3hwkG1 ARG 97 HD3 0.07 -0.09 -0.02 -0.04 3.22 3.13 3hwkG1 ARG 98 H 0.04 0.06 -0.20 -0.55 8.46 7.81 3hwkG1 ARG 98 HA 0.03 0.04 0.26 -0.75 4.34 3.91 3hwkG1 ARG 98 HB2 0.02 -0.01 -0.00 -0.04 1.90 1.87 3hwkG1 ARG 98 HB3 0.02 0.08 0.01 -0.04 1.80 1.86 3hwkG1 ARG 98 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 3hwkG1 ARG 98 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 3hwkG1 ARG 98 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.19 3hwkG1 ARG 98 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3hwkG1 VAL 99 H 0.02 0.12 0.17 -0.55 8.24 8.00 3hwkG1 VAL 99 HA 0.03 0.17 0.86 -0.75 4.13 4.43 3hwkG1 VAL 99 HB 0.00 -0.09 0.04 -0.04 2.12 2.03 3hwkG1 VAL 99 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 3hwkG1 VAL 99 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 3hwkG1 ASP 100 H 0.02 0.12 0.11 -0.55 8.40 8.10 3hwkG1 ASP 100 HA 0.01 0.21 0.61 -0.75 4.63 4.70 3hwkG1 ASP 100 HB2 0.02 -0.07 0.08 -0.04 2.71 2.71 3hwkG1 ASP 100 HB3 0.02 -0.05 0.13 -0.04 2.70 2.76 3hwkG1 ARG 101 H 0.00 0.22 0.15 -0.55 8.46 8.29 3hwkG1 ARG 101 HA -0.01 0.12 0.39 -0.75 4.34 4.09 3hwkG1 SER 102 H 0.01 0.08 -0.29 -0.55 8.46 7.71 3hwkG1 SER 102 HA -0.03 0.11 0.35 -0.75 4.49 4.17 3hwkG1 SER 102 HB2 0.08 0.06 0.03 -0.04 3.95 4.09 3hwkG1 SER 102 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 3hwkG1 MET 103 H -0.04 0.21 -0.30 -0.55 8.47 7.79 3hwkG1 MET 103 HA -0.21 0.08 0.57 -0.75 4.52 4.21 3hwkG1 MET 103 HB2 -0.04 -0.05 0.08 -0.04 2.15 2.10 3hwkG1 MET 103 HB3 -0.03 0.08 0.09 -0.04 2.03 2.13 3hwkG1 MET 103 HG2 -0.00 0.03 -0.02 -0.04 2.63 2.59 3hwkG1 MET 103 HG3 -0.03 0.05 -0.19 -0.04 2.56 2.34 3hwkG1 MET 103 HE3 0.00 0.02 -0.01 -0.04 2.10 2.06 3hwkG1 LEU 104 H -0.04 0.43 -0.11 -0.55 8.37 8.11 3hwkG1 LEU 104 HA -0.04 0.06 0.34 -0.75 4.35 3.96 3hwkG1 LEU 104 HB2 -0.02 0.06 0.11 -0.04 1.64 1.75 3hwkG1 LEU 104 HB3 -0.02 0.02 -0.03 -0.04 1.64 1.57 3hwkG1 LEU 104 HG -0.02 0.02 -0.14 -0.04 1.64 1.47 3hwkG1 LEU 104 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3hwkG1 LEU 104 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 3hwkG1 SER 105 H -0.05 0.50 -0.23 -0.55 8.46 8.13 3hwkG1 SER 105 HA -0.03 0.05 0.42 -0.75 4.49 4.17 3hwkG1 SER 105 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.94 3hwkG1 SER 105 HB3 -0.06 0.06 0.16 -0.04 3.93 4.04 3hwkG1 LEU 106 H -0.17 0.53 -0.07 -0.55 8.37 8.11 3hwkG1 LEU 106 HA -0.10 -0.02 0.47 -0.75 4.35 3.94 3hwkG1 LEU 106 HB2 -0.46 0.00 0.15 -0.04 1.64 1.29 3hwkG1 LEU 106 HB3 -0.26 0.12 0.19 -0.04 1.64 1.65 3hwkG1 LEU 106 HG -0.10 0.01 -0.23 -0.04 1.64 1.29 3hwkG1 LEU 106 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 3hwkG1 LEU 106 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.49 3hwkG1 LEU 107 H -0.08 0.57 -0.25 -0.55 8.37 8.07 3hwkG1 LEU 107 HA -0.03 0.01 0.42 -0.75 4.35 4.00 3hwkG1 LEU 107 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 3hwkG1 LEU 107 HB3 -0.02 0.00 0.04 -0.04 1.64 1.61 3hwkG1 LEU 107 HG -0.06 0.14 -0.01 -0.04 1.64 1.67 3hwkG1 LEU 107 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3hwkG1 LEU 107 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.72 3hwkG1 ALA 108 H -0.04 0.31 -0.37 -0.55 8.40 7.76 3hwkG1 ALA 108 HA -0.02 0.15 0.82 -0.75 4.34 4.54 3hwkG1 ALA 108 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 3hwkG1 LYS 109 H -0.03 0.30 -0.06 -0.55 8.42 8.08 3hwkG1 LYS 109 HA -0.01 0.08 0.58 -0.75 4.32 4.22 3hwkG1 LYS 109 HB2 -0.02 0.00 0.05 -0.04 1.87 1.86 3hwkG1 LYS 109 HB3 -0.00 -0.08 0.02 -0.04 1.79 1.68 3hwkG1 LYS 109 HG2 -0.02 0.29 0.00 -0.04 1.46 1.69 3hwkG1 LYS 109 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.27 3hwkG1 LYS 109 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 3hwkG1 LYS 109 HD3 -0.01 0.06 -0.20 -0.04 1.68 1.50 3hwkG1 LYS 109 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3hwkG1 LYS 109 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 3hwkG1 LEU 110 H -0.02 0.49 -0.01 -0.55 8.37 8.28 3hwkG1 LEU 110 HA 0.00 -0.02 0.53 -0.75 4.35 4.11 3hwkG1 LEU 110 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 3hwkG1 LEU 110 HB3 0.00 0.03 -0.08 -0.04 1.64 1.56 3hwkG1 LEU 110 HG -0.01 0.03 0.03 -0.04 1.64 1.65 3hwkG1 LEU 110 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.78 3hwkG1 LEU 110 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 3hwkG1 PRO 111 HA 0.00 0.13 0.48 -0.51 4.44 4.54 3hwkG1 PRO 111 HB2 0.01 -0.18 -0.01 -0.04 2.28 2.05 3hwkG1 PRO 111 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 3hwkG1 PRO 111 HG2 0.02 -0.07 0.08 -0.04 2.03 2.02 3hwkG1 PRO 111 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3hwkG1 PRO 111 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 3hwkG1 PRO 111 HD3 0.01 0.21 0.19 -0.04 3.65 4.02 3hwkG1 ASP 112 H 0.00 0.16 0.14 -0.55 8.40 8.15 3hwkG1 ASP 112 HA -0.00 0.20 0.61 -0.75 4.63 4.68 3hwkG1 ASP 112 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 3hwkG1 ASP 112 HB3 -0.00 0.13 0.05 -0.04 2.70 2.83 3hwkG1 ASN 113 H 0.01 -0.04 -0.39 -0.55 8.53 7.56 3hwkG1 ASN 113 HA 0.00 0.25 0.79 -0.75 4.76 5.05 3hwkG1 ASN 113 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 3hwkG1 ASN 113 HB3 0.01 0.06 -0.04 -0.04 2.79 2.77 3hwkG1 ASN 113 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3hwkG1 ASN 113 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 3hwkG1 CYS 114 H 0.01 0.19 -0.26 -0.55 8.50 7.89 3hwkG1 CYS 114 HA 0.04 0.08 0.63 -0.75 4.58 4.58 3hwkG1 CYS 114 HB2 0.05 -0.09 0.09 -0.04 2.97 2.98 3hwkG1 CYS 114 HB3 0.03 -0.01 0.04 -0.04 2.97 2.99 3hwkG1 HIS 115 H 0.14 0.07 0.11 -0.55 8.41 8.19 3hwkG1 HIS 115 HA 0.03 0.21 0.53 -0.75 4.63 4.65 3hwkG1 HIS 115 HB2 0.03 0.07 0.15 -0.04 3.26 3.47 3hwkG1 HIS 115 HB3 0.03 -0.14 0.11 -0.04 3.20 3.16 3hwkG1 HIS 115 HD2 0.05 0.04 0.05 -0.04 6.97 7.06 3hwkG1 HIS 115 HE1 0.06 -0.03 0.08 -0.04 7.75 7.83 3hwkG1 PRO 116 HA 0.01 0.12 0.36 -0.51 4.44 4.43 3hwkG1 PRO 116 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 3hwkG1 PRO 116 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 3hwkG1 PRO 116 HG2 -0.15 -0.05 -0.36 -0.04 2.03 1.43 3hwkG1 PRO 116 HG3 -0.09 0.16 -0.04 -0.04 2.03 2.02 3hwkG1 PRO 116 HD2 -0.96 0.10 0.24 -0.04 3.68 3.02 3hwkG1 PRO 116 HD3 -0.30 0.26 0.22 -0.04 3.65 3.79 3hwkG1 MET 117 H 0.60 0.16 -0.27 -0.55 8.47 8.42 3hwkG1 MET 117 HA 0.13 0.06 0.47 -0.75 4.52 4.43 3hwkG1 MET 117 HB2 0.11 0.01 -0.00 -0.04 2.15 2.24 3hwkG1 MET 117 HB3 0.06 0.06 -0.05 -0.04 2.03 2.07 3hwkG1 MET 117 HG2 0.31 0.00 -0.01 -0.04 2.63 2.89 3hwkG1 MET 117 HG3 0.07 0.04 -0.03 -0.04 2.56 2.60 3hwkG1 MET 117 HE3 0.04 0.01 -0.14 -0.04 2.10 1.98 3hwkG1 ASP 118 H 0.16 0.47 -0.30 -0.55 8.40 8.19 3hwkG1 ASP 118 HA 0.05 0.03 0.38 -0.75 4.63 4.34 3hwkG1 ASP 118 HB2 0.06 0.15 -0.02 -0.04 2.71 2.86 3hwkG1 ASP 118 HB3 0.05 -0.01 0.02 -0.04 2.70 2.72 3hwkG1 VAL 119 H 0.07 0.31 -0.38 -0.55 8.24 7.69 3hwkG1 VAL 119 HA 0.03 0.08 0.32 -0.75 4.13 3.80 3hwkG1 VAL 119 HB 0.04 0.15 0.15 -0.04 2.12 2.41 3hwkG1 VAL 119 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 3hwkG1 VAL 119 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 3hwkG1 VAL 120 H 0.06 0.41 -0.07 -0.55 8.24 8.09 3hwkG1 VAL 120 HA 0.07 0.02 0.41 -0.75 4.13 3.87 3hwkG1 VAL 120 HB 0.08 0.10 0.14 -0.04 2.12 2.40 3hwkG1 VAL 120 HG13 0.10 0.00 -0.09 -0.04 0.97 0.94 3hwkG1 VAL 120 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 3hwkG1 ARG 121 H 0.06 0.59 -0.26 -0.55 8.46 8.29 3hwkG1 ARG 121 HA 0.05 -0.02 0.39 -0.75 4.34 4.00 3hwkG1 ARG 121 HB2 0.03 0.04 0.03 -0.04 1.90 1.96 3hwkG1 ARG 121 HB3 0.04 0.10 0.12 -0.04 1.80 2.01 3hwkG1 ARG 121 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.47 3hwkG1 ARG 121 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 3hwkG1 ARG 121 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 3hwkG1 ARG 121 HD3 -0.00 -0.02 -0.07 -0.04 3.22 3.08 3hwkG1 THR 122 H 0.05 0.51 -0.29 -0.55 8.28 7.99 3hwkG1 THR 122 HA 0.06 0.01 0.35 -0.75 4.39 4.05 3hwkG1 THR 122 HB 0.04 0.09 0.14 -0.04 4.32 4.55 3hwkG1 THR 122 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.17 3hwkG1 ALA 123 H 0.05 0.77 0.01 -0.55 8.40 8.69 3hwkG1 ALA 123 HA 0.05 -0.00 0.38 -0.75 4.34 4.02 3hwkG1 ALA 123 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 3hwkG1 ILE 124 H 0.10 0.60 -0.16 -0.55 8.25 8.24 3hwkG1 ILE 124 HA 0.18 0.01 0.42 -0.75 4.18 4.04 3hwkG1 ILE 124 HB 0.11 0.16 0.08 -0.04 1.89 2.19 3hwkG1 ILE 124 HG12 0.12 0.08 0.04 -0.04 1.49 1.69 3hwkG1 ILE 124 HG13 0.14 -0.03 -0.06 -0.04 1.21 1.22 3hwkG1 ILE 124 HG23 0.19 -0.03 -0.15 -0.04 0.93 0.90 3hwkG1 ILE 124 HD13 0.16 -0.01 -0.03 -0.04 0.88 0.96 3hwkG1 SER 125 H 0.08 0.47 -0.24 -0.55 8.46 8.23 3hwkG1 SER 125 HA 0.04 -0.05 0.40 -0.75 4.49 4.13 3hwkG1 SER 125 HB2 0.03 0.03 0.12 -0.04 3.95 4.09 3hwkG1 SER 125 HB3 0.06 0.17 0.17 -0.04 3.93 4.29 3hwkG1 TYR 126 H 0.17 0.57 -0.17 -0.55 8.29 8.31 3hwkG1 TYR 126 HA -0.04 -0.00 0.32 -0.75 4.56 4.08 3hwkG1 TYR 126 HB2 -0.00 0.12 0.10 -0.04 3.06 3.23 3hwkG1 TYR 126 HB3 -0.00 0.08 0.10 -0.04 2.98 3.11 3hwkG1 TYR 126 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.94 3hwkG1 TYR 126 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.70 3hwkG1 LEU 127 H 0.12 0.65 -0.10 -0.55 8.37 8.49 3hwkG1 LEU 127 HA 0.05 -0.01 0.40 -0.75 4.35 4.04 3hwkG1 LEU 127 HB2 0.16 0.09 0.13 -0.04 1.64 1.97 3hwkG1 LEU 127 HB3 0.13 -0.05 -0.03 -0.04 1.64 1.64 3hwkG1 LEU 127 HG 0.12 0.08 0.02 -0.04 1.64 1.82 3hwkG1 LEU 127 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.90 3hwkG1 LEU 127 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.90 3hwkG1 GLY 128 H -0.26 0.56 -0.20 -0.55 8.43 7.99 3hwkG1 GLY 128 HA2 -1.91 -0.05 0.46 -0.51 4.01 2.00 3hwkG1 GLY 128 HA3 -0.56 0.01 0.30 -0.51 4.01 3.26 3hwkG1 ALA 129 H -0.23 0.44 -0.18 -0.55 8.40 7.88 3hwkG1 ALA 129 HA -0.17 -0.00 0.36 -0.75 4.34 3.78 3hwkG1 ALA 129 HB3 -0.25 0.02 0.08 -0.04 1.41 1.22 3hwkG1 GLU 130 H -0.18 0.32 -0.36 -0.55 8.60 7.84 3hwkG1 GLU 130 HA -0.09 0.08 0.59 -0.75 4.29 4.11 3hwkG1 GLU 130 HB2 -0.02 0.09 0.09 -0.04 2.09 2.21 3hwkG1 GLU 130 HB3 -0.00 -0.09 0.10 -0.04 1.99 1.95 3hwkG1 GLU 130 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 3hwkG1 GLU 130 HG3 -0.05 0.15 -0.02 -0.04 2.34 2.38 3hwkG1 ASP 131 H -0.21 0.45 -0.37 -0.55 8.40 7.73 3hwkG1 ASP 131 HA -0.03 0.14 0.69 -0.75 4.63 4.67 3hwkG1 ASP 131 HB2 -0.12 0.14 0.06 -0.04 2.71 2.75 3hwkG1 ASP 131 HB3 -0.21 0.02 0.22 -0.04 2.70 2.70 3hwkG1 PRO 132 HA -0.03 0.11 0.34 -0.51 4.44 4.36 3hwkG1 PRO 132 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.22 3hwkG1 PRO 132 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 3hwkG1 PRO 132 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 3hwkG1 PRO 132 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 3hwkG1 PRO 132 HD2 0.00 -0.00 0.22 -0.04 3.68 3.86 3hwkG1 PRO 132 HD3 -0.01 0.45 0.44 -0.04 3.65 4.48 3hwkG1 ASP 133 H 0.01 0.11 -0.40 -0.55 8.40 7.58 3hwkG1 ASP 133 HA 0.01 0.15 0.69 -0.75 4.63 4.72 3hwkG1 ASP 133 HB2 0.04 0.03 -0.00 -0.04 2.71 2.74 3hwkG1 ASP 133 HB3 0.02 -0.03 0.15 -0.04 2.70 2.79 3hwkG1 GLU 134 H -0.00 0.73 -0.29 -0.55 8.60 8.48 3hwkG1 GLU 134 HA 0.19 -0.05 0.30 -0.75 4.29 3.98 3hwkG1 GLU 134 HB2 -0.11 0.40 0.25 -0.04 2.09 2.58 3hwkG1 GLU 134 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 3hwkG1 GLU 134 HG2 0.06 -0.10 -0.21 -0.04 2.34 2.05 3hwkG1 GLU 134 HG3 0.07 -0.15 0.07 -0.04 2.34 2.30 3hwkG1 ASP 135 H 0.01 0.16 -0.26 -0.55 8.40 7.76 3hwkG1 ASP 135 HA 0.02 0.07 0.42 -0.75 4.63 4.39 3hwkG1 ASP 135 HB2 -0.00 0.03 0.05 -0.04 2.71 2.74 3hwkG1 ASP 135 HB3 -0.00 0.04 0.12 -0.04 2.70 2.81 3hwkG1 ASP 136 H 0.02 0.37 -0.38 -0.55 8.40 7.86 3hwkG1 ASP 136 HA -0.00 0.10 0.71 -0.75 4.63 4.68 3hwkG1 ASP 136 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 3hwkG1 ASP 136 HB3 0.00 0.08 0.20 -0.04 2.70 2.94 3hwkG1 ALA 137 H -0.01 0.29 0.19 -0.55 8.40 8.32 3hwkG1 ALA 137 HA -0.02 0.07 0.36 -0.75 4.34 4.00 3hwkG1 ALA 137 HB3 -0.02 0.05 0.10 -0.04 1.41 1.50 3hwkG1 ALA 138 H -0.02 0.09 -0.22 -0.55 8.40 7.71 3hwkG1 ALA 138 HA -0.03 0.14 0.44 -0.75 4.34 4.14 3hwkG1 ALA 138 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 3hwkG1 ALA 139 H -0.02 0.42 -0.44 -0.55 8.40 7.81 3hwkG1 ALA 139 HA -0.04 0.10 0.65 -0.75 4.34 4.30 3hwkG1 ALA 139 HB3 -0.01 0.06 0.10 -0.04 1.41 1.52 3hwkG1 ASN 140 H -0.06 0.44 -0.45 -0.55 8.53 7.91 3hwkG1 ASN 140 HA -0.11 -0.00 0.30 -0.75 4.76 4.20 3hwkG1 ASN 140 HB2 -0.08 0.15 0.15 -0.04 2.88 3.06 3hwkG1 ASN 140 HB3 -0.12 -0.01 -0.02 -0.04 2.79 2.60 3hwkG1 ASN 140 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.96 3hwkG1 ASN 140 HD22 -0.04 0.02 0.02 -0.04 7.74 7.70 3hwkG1 ARG 141 H -0.15 0.22 -0.15 -0.55 8.46 7.82 3hwkG1 ARG 141 HA -0.46 0.10 0.39 -0.75 4.34 3.61 3hwkG1 ARG 141 HB2 -0.15 -0.01 0.06 -0.04 1.90 1.76 3hwkG1 ARG 141 HB3 -0.24 0.01 -0.03 -0.04 1.80 1.50 3hwkG1 ARG 141 HG2 -0.25 0.05 0.02 -0.04 1.67 1.45 3hwkG1 ARG 141 HG3 -0.15 -0.01 0.05 -0.04 1.67 1.52 3hwkG1 ARG 141 HD2 -0.08 0.01 0.02 -0.04 3.22 3.14 3hwkG1 ARG 141 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.04 3hwkG1 ALA 142 H -0.14 0.17 -0.22 -0.55 8.40 7.67 3hwkG1 ALA 142 HA -0.14 0.07 0.49 -0.75 4.34 4.01 3hwkG1 ALA 142 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 3hwkG1 LYS 143 H -0.12 0.49 -0.08 -0.55 8.42 8.15 3hwkG1 LYS 143 HA -0.05 0.04 0.47 -0.75 4.32 4.03 3hwkG1 LYS 143 HB2 -0.15 0.07 0.09 -0.04 1.87 1.84 3hwkG1 LYS 143 HB3 -0.33 -0.06 -0.03 -0.04 1.79 1.33 3hwkG1 LYS 143 HG2 0.15 -0.04 -0.06 -0.04 1.46 1.46 3hwkG1 LYS 143 HG3 0.00 0.07 -0.03 -0.04 1.46 1.45 3hwkG1 LYS 143 HD2 0.08 -0.12 -0.04 -0.04 1.69 1.57 3hwkG1 LYS 143 HD3 0.16 0.01 -0.28 -0.04 1.68 1.54 3hwkG1 LYS 143 HE2 -0.00 -0.05 -0.23 -0.04 2.99 2.66 3hwkG1 LYS 143 HE3 -0.06 -0.08 -0.32 -0.04 2.99 2.49 3hwkG1 ALA 144 H -0.26 0.69 -0.08 -0.55 8.40 8.20 3hwkG1 ALA 144 HA -0.10 -0.02 0.41 -0.75 4.34 3.87 3hwkG1 ALA 144 HB3 -0.49 0.04 0.09 -0.04 1.41 1.00 3hwkG1 MET 145 H -0.32 0.34 -0.37 -0.55 8.47 7.57 3hwkG1 MET 145 HA 0.05 0.00 0.40 -0.75 4.52 4.22 3hwkG1 MET 145 HB2 -0.23 -0.00 0.07 -0.04 2.15 1.95 3hwkG1 MET 145 HB3 -0.16 0.09 0.18 -0.04 2.03 2.10 3hwkG1 MET 145 HG2 -0.11 -0.04 -0.10 -0.04 2.63 2.34 3hwkG1 MET 145 HG3 -0.05 0.07 -0.34 -0.04 2.56 2.21 3hwkG1 MET 145 HE3 -0.67 -0.01 -0.02 -0.04 2.10 1.35 3hwkG1 ARG 146 H -0.04 0.54 -0.04 -0.55 8.46 8.36 3hwkG1 ARG 146 HA 0.04 0.09 0.51 -0.75 4.34 4.22 3hwkG1 ARG 146 HB2 0.04 0.05 0.19 -0.04 1.90 2.14 3hwkG1 ARG 146 HB3 0.09 -0.03 0.01 -0.04 1.80 1.83 3hwkG1 ARG 146 HG2 0.03 0.02 0.07 -0.04 1.67 1.75 3hwkG1 ARG 146 HG3 0.01 0.11 0.07 -0.04 1.67 1.82 3hwkG1 ARG 146 HD2 0.07 0.01 0.00 -0.04 3.22 3.26 3hwkG1 ARG 146 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 3hwkG1 MET 147 H 0.01 0.57 -0.17 -0.55 8.47 8.33 3hwkG1 MET 147 HA 0.11 -0.00 0.43 -0.75 4.52 4.30 3hwkG1 MET 147 HB2 0.03 0.12 0.13 -0.04 2.15 2.40 3hwkG1 MET 147 HB3 0.11 -0.05 -0.02 -0.04 2.03 2.02 3hwkG1 MET 147 HG2 0.09 -0.04 -0.01 -0.04 2.63 2.62 3hwkG1 MET 147 HG3 -0.15 0.09 -0.01 -0.04 2.56 2.45 3hwkG1 MET 147 HE3 -0.63 -0.02 -0.28 -0.04 2.10 1.13 3hwkG1 MET 148 H 0.19 0.57 -0.10 -0.55 8.47 8.58 3hwkG1 MET 148 HA 0.22 0.02 0.35 -0.75 4.52 4.35 3hwkG1 MET 148 HB2 0.42 -0.00 0.06 -0.04 2.15 2.58 3hwkG1 MET 148 HB3 0.40 0.07 0.14 -0.04 2.03 2.60 3hwkG1 MET 148 HG2 0.27 0.06 0.08 -0.04 2.63 3.00 3hwkG1 MET 148 HG3 0.09 -0.07 -0.01 -0.04 2.56 2.53 3hwkG1 MET 148 HE3 0.11 -0.03 -0.05 -0.04 2.10 2.09 3hwkG1 ALA 149 H 0.15 0.49 -0.26 -0.55 8.40 8.23 3hwkG1 ALA 149 HA 0.24 -0.05 0.42 -0.75 4.34 4.19 3hwkG1 ALA 149 HB3 0.10 0.03 -0.00 -0.04 1.41 1.49 3hwkG1 VAL 150 H 0.12 0.36 -0.15 -0.55 8.24 8.02 3hwkG1 VAL 150 HA 0.08 0.20 0.55 -0.75 4.13 4.20 3hwkG1 VAL 150 HB 0.09 0.23 0.13 -0.04 2.12 2.53 3hwkG1 VAL 150 HG13 0.11 -0.04 -0.07 -0.04 0.97 0.93 3hwkG1 VAL 150 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.87 3hwkG1 LEU 151 H 0.12 0.49 -0.08 -0.55 8.37 8.36 3hwkG1 LEU 151 HA 0.08 -0.06 0.34 -0.75 4.35 3.95 3hwkG1 LEU 151 HB2 0.11 0.20 0.11 -0.04 1.64 2.02 3hwkG1 LEU 151 HB3 0.06 -0.10 -0.05 -0.04 1.64 1.51 3hwkG1 LEU 151 HG 0.12 0.05 0.05 -0.04 1.64 1.82 3hwkG1 LEU 151 HD13 0.14 -0.00 -0.15 -0.04 0.93 0.88 3hwkG1 LEU 151 HD23 0.10 -0.04 -0.02 -0.04 0.89 0.89 3hwkG1 PRO 152 HA -0.08 0.00 0.47 -0.51 4.44 4.33 3hwkG1 PRO 152 HB2 -0.01 0.08 -0.03 -0.04 2.28 2.28 3hwkG1 PRO 152 HB3 -0.23 -0.04 0.05 -0.04 2.02 1.76 3hwkG1 PRO 152 HG2 -0.13 0.05 0.05 -0.04 2.03 1.96 3hwkG1 PRO 152 HG3 -0.06 -0.03 0.03 -0.04 2.03 1.92 3hwkG1 PRO 152 HD2 0.09 0.37 -0.43 -0.04 3.68 3.68 3hwkG1 PRO 152 HD3 0.14 0.20 -0.02 -0.04 3.65 3.93 3hwkG1 THR 153 H 0.06 0.35 -0.24 -0.55 8.28 7.91 3hwkG1 THR 153 HA 0.05 0.05 0.45 -0.75 4.39 4.18 3hwkG1 THR 153 HB 0.05 0.10 0.14 -0.04 4.32 4.56 3hwkG1 THR 153 HG23 0.02 -0.05 -0.01 -0.04 1.22 1.15 3hwkG1 ILE 154 H 0.05 0.45 -0.16 -0.55 8.25 8.04 3hwkG1 ILE 154 HA 0.02 0.03 0.42 -0.75 4.18 3.89 3hwkG1 ILE 154 HB 0.05 0.11 0.11 -0.04 1.89 2.12 3hwkG1 ILE 154 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.38 3hwkG1 ILE 154 HG13 0.04 0.09 -0.01 -0.04 1.21 1.30 3hwkG1 ILE 154 HG23 0.03 -0.02 -0.21 -0.04 0.93 0.69 3hwkG1 ILE 154 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 3hwkG1 VAL 155 H 0.06 0.67 -0.01 -0.55 8.24 8.41 3hwkG1 VAL 155 HA 0.04 -0.04 0.45 -0.75 4.13 3.83 3hwkG1 VAL 155 HB 0.10 0.09 0.10 -0.04 2.12 2.37 3hwkG1 VAL 155 HG13 0.07 -0.02 -0.18 -0.04 0.97 0.80 3hwkG1 VAL 155 HG23 0.01 0.05 -0.04 -0.04 0.95 0.92 3hwkG1 ALA 156 H 0.13 0.64 -0.22 -0.55 8.40 8.41 3hwkG1 ALA 156 HA -0.10 -0.02 0.41 -0.75 4.34 3.88 3hwkG1 ALA 156 HB3 -0.14 0.06 -0.05 -0.04 1.41 1.24 3hwkG1 ILE 157 H -0.01 0.49 -0.12 -0.55 8.25 8.07 3hwkG1 ILE 157 HA -0.04 0.07 0.37 -0.75 4.18 3.82 3hwkG1 ILE 157 HB -0.01 0.03 0.17 -0.04 1.89 2.05 3hwkG1 ILE 157 HG12 -0.03 -0.06 0.05 -0.04 1.49 1.41 3hwkG1 ILE 157 HG13 -0.02 0.16 0.10 -0.04 1.21 1.41 3hwkG1 ILE 157 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3hwkG1 ILE 157 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.73 3hwkG1 ASP 158 H -0.00 0.53 -0.17 -0.55 8.40 8.21 3hwkG1 ASP 158 HA -0.01 0.06 0.38 -0.75 4.63 4.31 3hwkG1 ASP 158 HB2 0.01 0.04 0.11 -0.04 2.71 2.82 3hwkG1 ASP 158 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 3hwkG1 MET 159 H -0.01 0.56 -0.08 -0.55 8.47 8.38 3hwkG1 MET 159 HA -0.01 -0.06 0.43 -0.75 4.52 4.13 3hwkG1 MET 159 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 3hwkG1 MET 159 HB3 -0.07 0.16 0.13 -0.04 2.03 2.22 3hwkG1 MET 159 HG2 0.01 0.07 0.01 -0.04 2.63 2.68 3hwkG1 MET 159 HG3 0.04 -0.15 0.10 -0.04 2.56 2.51 3hwkG1 MET 159 HE3 -0.20 0.05 -0.03 -0.04 2.10 1.88 3hwkG1 ARG 160 H -0.06 0.57 -0.19 -0.55 8.46 8.23 3hwkG1 ARG 160 HA -0.04 0.01 0.57 -0.75 4.34 4.12 3hwkG1 ARG 160 HB2 -0.06 0.05 0.09 -0.04 1.90 1.93 3hwkG1 ARG 160 HB3 -0.06 0.02 -0.09 -0.04 1.80 1.63 3hwkG1 ARG 160 HG2 -0.10 -0.03 0.07 -0.04 1.67 1.56 3hwkG1 ARG 160 HG3 -0.15 -0.02 0.11 -0.04 1.67 1.57 3hwkG1 ARG 160 HD2 -0.20 0.15 0.11 -0.04 3.22 3.24 3hwkG1 ARG 160 HD3 -0.13 -0.13 -0.03 -0.04 3.22 2.89 3hwkG1 ARG 161 H -0.03 0.66 0.04 -0.55 8.46 8.58 3hwkG1 ARG 161 HA -0.02 0.08 0.40 -0.75 4.34 4.05 3hwkG1 ARG 161 HB2 -0.02 -0.08 0.09 -0.04 1.90 1.86 3hwkG1 ARG 161 HB3 -0.02 0.09 0.13 -0.04 1.80 1.96 3hwkG1 ARG 161 HG2 -0.01 0.21 0.12 -0.04 1.67 1.94 3hwkG1 ARG 161 HG3 -0.01 -0.09 -0.18 -0.04 1.67 1.35 3hwkG1 ARG 161 HD2 -0.01 0.14 0.03 -0.04 3.22 3.33 3hwkG1 ARG 161 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.01 3hwkG1 ARG 162 H -0.01 0.34 -0.40 -0.55 8.46 7.84 3hwkG1 ARG 162 HA -0.01 0.07 0.61 -0.75 4.34 4.26 3hwkG1 ARG 162 HB2 -0.01 0.09 0.13 -0.04 1.90 2.07 3hwkG1 ARG 162 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.79 3hwkG1 ARG 162 HG2 -0.01 0.25 0.16 -0.04 1.67 2.03 3hwkG1 ARG 162 HG3 -0.01 0.03 0.06 -0.04 1.67 1.72 3hwkG1 ARG 162 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3hwkG1 ARG 162 HD3 -0.02 -0.11 0.00 -0.04 3.22 3.05 3hwkG1 ARG 163 H -0.01 0.38 -0.23 -0.55 8.46 8.04 3hwkG1 ARG 163 HA 0.00 0.06 0.73 -0.75 4.34 4.37 3hwkG1 ARG 163 HB2 -0.01 0.16 0.22 -0.04 1.90 2.24 3hwkG1 ARG 163 HB3 0.00 -0.05 0.18 -0.04 1.80 1.89 3hwkG1 ARG 163 HG2 0.01 -0.07 0.08 -0.04 1.67 1.66 3hwkG1 ARG 163 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 3hwkG1 ARG 163 HD2 0.01 0.11 0.04 -0.04 3.22 3.34 3hwkG1 ARG 163 HD3 0.03 -0.00 0.05 -0.04 3.22 3.25 3hwkG1 GLY 164 H -0.01 0.28 -0.56 -0.55 8.43 7.60 3hwkG1 GLY 164 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 3hwkG1 GLY 164 HA3 -0.01 -0.00 0.58 -0.51 4.01 4.07 3hwkG1 LEU 165 H -0.02 0.64 -0.03 -0.55 8.37 8.41 3hwkG1 LEU 165 HA -0.02 0.16 0.85 -0.75 4.35 4.58 3hwkG1 LEU 165 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 3hwkG1 LEU 165 HB3 -0.03 0.05 -0.03 -0.04 1.64 1.59 3hwkG1 LEU 165 HG -0.01 0.04 -0.34 -0.04 1.64 1.29 3hwkG1 LEU 165 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3hwkG1 LEU 165 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 3hwkG1 PRO 166 HA -0.02 0.08 0.45 -0.51 4.44 4.44 3hwkG1 PRO 166 HB2 -0.02 0.06 0.03 -0.04 2.28 2.30 3hwkG1 PRO 166 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 3hwkG1 PRO 166 HG2 -0.03 0.08 -0.04 -0.04 2.03 2.00 3hwkG1 PRO 166 HG3 -0.02 -0.03 0.05 -0.04 2.03 1.98 3hwkG1 PRO 166 HD2 -0.03 0.09 0.17 -0.04 3.68 3.87 3hwkG1 PRO 166 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 3hwkG1 PRO 167 HA -0.05 0.11 0.33 -0.51 4.44 4.32 3hwkG1 PRO 167 HB2 -0.02 -0.06 -0.08 -0.04 2.28 2.08 3hwkG1 PRO 167 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 3hwkG1 PRO 167 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.97 3hwkG1 PRO 167 HG3 -0.02 0.06 0.06 -0.04 2.03 2.08 3hwkG1 PRO 167 HD2 -0.02 0.04 0.16 -0.04 3.68 3.82 3hwkG1 PRO 167 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 3hwkG1 ILE 168 H -0.07 0.26 0.14 -0.55 8.25 8.03 3hwkG1 ILE 168 HA -0.04 0.08 0.75 -0.75 4.18 4.21 3hwkG1 ILE 168 HB -0.16 0.08 0.19 -0.04 1.89 1.97 3hwkG1 ILE 168 HG12 -0.10 -0.06 -0.01 -0.04 1.49 1.27 3hwkG1 ILE 168 HG13 -0.10 0.09 -0.24 -0.04 1.21 0.92 3hwkG1 ILE 168 HG23 -0.20 0.02 -0.12 -0.04 0.93 0.58 3hwkG1 ILE 168 HD13 -0.21 0.03 -0.13 -0.04 0.88 0.53 3hwkG1 ALA 169 H 0.01 0.09 -0.00 -0.55 8.40 7.95 3hwkG1 ALA 169 HA 0.02 0.05 0.36 -0.75 4.34 4.01 3hwkG1 ALA 169 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 3hwkG1 PRO 170 HA 0.09 0.05 0.46 -0.51 4.44 4.53 3hwkG1 PRO 170 HB2 0.04 -0.02 -0.07 -0.04 2.28 2.19 3hwkG1 PRO 170 HB3 0.06 0.06 -0.00 -0.04 2.02 2.09 3hwkG1 PRO 170 HG2 0.04 -0.05 -0.20 -0.04 2.03 1.78 3hwkG1 PRO 170 HG3 0.04 0.12 -0.03 -0.04 2.03 2.12 3hwkG1 PRO 170 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 3hwkG1 PRO 170 HD3 0.03 0.18 0.16 -0.04 3.65 3.97 3hwkG1 HIS 171 H 0.15 0.17 0.11 -0.55 8.41 8.29 3hwkG1 HIS 171 HA -0.01 0.14 0.76 -0.75 4.63 4.76 3hwkG1 HIS 171 HB2 -0.16 0.17 -0.02 -0.04 3.26 3.21 3hwkG1 HIS 171 HB3 -0.12 -0.06 0.12 -0.04 3.20 3.10 3hwkG1 HIS 171 HD2 -0.33 0.10 -0.06 -0.04 6.97 6.63 3hwkG1 HIS 171 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.64 3hwkG1 SER 172 H -0.05 0.22 0.10 -0.55 8.46 8.18 3hwkG1 SER 172 HA 0.08 0.16 0.29 -0.75 4.49 4.27 3hwkG1 SER 172 HB2 0.04 0.01 0.06 -0.04 3.95 4.01 3hwkG1 SER 172 HB3 0.02 0.08 0.04 -0.04 3.93 4.02 3hwkG1 GLY 173 H 0.54 0.03 -0.37 -0.55 8.43 8.09 3hwkG1 GLY 173 HA2 0.09 0.13 0.61 -0.51 4.01 4.33 3hwkG1 GLY 173 HA3 0.19 -0.01 0.25 -0.51 4.01 3.93 3hwkG1 LEU 174 H 0.10 0.56 -0.31 -0.55 8.37 8.17 3hwkG1 LEU 174 HA -0.05 0.12 0.99 -0.75 4.35 4.66 3hwkG1 LEU 174 HB2 -0.05 0.11 0.06 -0.04 1.64 1.71 3hwkG1 LEU 174 HB3 -0.06 -0.09 -0.09 -0.04 1.64 1.36 3hwkG1 LEU 174 HG -0.79 -0.09 -0.25 -0.04 1.64 0.48 3hwkG1 LEU 174 HD13 -0.36 0.02 -0.19 -0.04 0.93 0.36 3hwkG1 LEU 174 HD23 -0.26 0.03 -0.12 -0.04 0.89 0.50 3hwkG1 GLY 175 H 0.04 0.09 0.11 -0.55 8.43 8.12 3hwkG1 GLY 175 HA2 0.13 0.18 0.52 -0.51 4.01 4.32 3hwkG1 GLY 175 HA3 0.12 -0.05 0.34 -0.51 4.01 3.91 3hwkG1 TYR 176 H 0.31 0.08 0.16 -0.55 8.29 8.29 3hwkG1 TYR 176 HA 0.16 0.22 0.22 -0.75 4.56 4.40 3hwkG1 TYR 176 HB2 0.22 0.06 0.13 -0.04 3.06 3.42 3hwkG1 TYR 176 HB3 0.25 -0.20 0.17 -0.04 2.98 3.16 3hwkG1 TYR 176 HD2 0.17 -0.04 -0.13 -0.04 7.15 7.10 3hwkG1 TYR 176 HE2 -0.09 0.16 -0.04 -0.04 6.85 6.84 3hwkG1 ALA 177 H 0.35 -0.02 -0.08 -0.55 8.40 8.10 3hwkG1 ALA 177 HA 0.49 0.16 0.29 -0.75 4.34 4.52 3hwkG1 ALA 177 HB3 0.34 0.01 0.07 -0.04 1.41 1.79 3hwkG1 GLN 178 H 0.14 -0.01 -0.18 -0.55 8.47 7.87 3hwkG1 GLN 178 HA 0.06 0.10 0.44 -0.75 4.36 4.21 3hwkG1 GLN 178 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 3hwkG1 GLN 178 HB3 -0.01 0.06 -0.01 -0.04 2.02 2.02 3hwkG1 GLN 178 HG2 0.04 0.07 0.01 -0.04 2.40 2.49 3hwkG1 GLN 178 HG3 0.08 -0.13 0.03 -0.04 2.39 2.33 3hwkG1 GLN 178 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 3hwkG1 GLN 178 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 3hwkG1 ASN 179 H 0.06 0.57 -0.31 -0.55 8.53 8.31 3hwkG1 ASN 179 HA 0.03 0.00 0.30 -0.75 4.76 4.34 3hwkG1 ASN 179 HB2 0.05 0.11 -0.04 -0.04 2.88 2.95 3hwkG1 ASN 179 HB3 0.02 0.08 0.03 -0.04 2.79 2.88 3hwkG1 ASN 179 HD21 0.06 0.00 -0.09 -0.04 7.03 6.96 3hwkG1 ASN 179 HD22 0.01 0.05 -0.14 -0.04 7.74 7.61 3hwkG1 PHE 180 H 0.06 0.44 -0.14 -0.55 8.34 8.15 3hwkG1 PHE 180 HA -0.15 0.07 0.32 -0.75 4.62 4.10 3hwkG1 PHE 180 HB2 -0.31 0.02 0.09 -0.04 3.15 2.91 3hwkG1 PHE 180 HB3 -0.23 0.05 0.10 -0.04 3.06 2.94 3hwkG1 PHE 180 HD2 -0.58 0.01 -0.06 -0.04 7.28 6.60 3hwkG1 PHE 180 HE2 -0.57 -0.00 -0.06 -0.04 7.38 6.70 3hwkG1 PHE 180 HZ -0.43 -0.01 -0.12 -0.04 7.32 6.72 3hwkG1 LEU 181 H -0.06 0.34 -0.22 -0.55 8.37 7.89 3hwkG1 LEU 181 HA -0.41 0.05 0.41 -0.75 4.35 3.65 3hwkG1 LEU 181 HB2 -0.02 0.04 0.17 -0.04 1.64 1.80 3hwkG1 LEU 181 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 3hwkG1 LEU 181 HG -0.27 0.02 0.06 -0.04 1.64 1.40 3hwkG1 LEU 181 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 3hwkG1 LEU 181 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 3hwkG1 HIS 182 H 0.04 0.47 -0.21 -0.55 8.41 8.16 3hwkG1 HIS 182 HA -0.05 0.02 0.31 -0.75 4.63 4.17 3hwkG1 HIS 182 HB2 -0.04 -0.09 -0.12 -0.04 3.26 2.97 3hwkG1 HIS 182 HB3 -0.04 0.10 0.09 -0.04 3.20 3.31 3hwkG1 HIS 182 HD2 0.04 0.09 -0.21 -0.04 6.97 6.84 3hwkG1 HIS 182 HE1 0.06 0.03 -0.07 -0.04 7.75 7.73 3hwkG1 MET 183 H -0.09 0.58 -0.14 -0.55 8.47 8.27 3hwkG1 MET 183 HA -0.19 0.04 0.35 -0.75 4.52 3.97 3hwkG1 MET 183 HB2 -0.16 0.03 0.08 -0.04 2.15 2.06 3hwkG1 MET 183 HB3 -0.11 -0.03 0.01 -0.04 2.03 1.87 3hwkG1 MET 183 HG2 0.04 0.17 -0.28 -0.04 2.63 2.51 3hwkG1 MET 183 HG3 0.06 0.08 -0.07 -0.04 2.56 2.59 3hwkG1 MET 183 HE3 0.09 -0.02 -0.31 -0.04 2.10 1.82 3hwkG1 CYS 184 H -0.56 0.32 -0.33 -0.55 8.50 7.38 3hwkG1 CYS 184 HA -0.51 0.08 0.58 -0.75 4.58 3.98 3hwkG1 CYS 184 HB2 -1.28 0.06 0.16 -0.04 2.97 1.86 3hwkG1 CYS 184 HB3 -1.69 -0.02 -0.03 -0.04 2.97 1.20 3hwkG1 PHE 185 H -0.32 0.35 -0.02 -0.55 8.34 7.79 3hwkG1 PHE 185 HA -0.14 0.23 0.79 -0.75 4.62 4.75 3hwkG1 PHE 185 HB2 -0.15 0.13 0.12 -0.04 3.15 3.20 3hwkG1 PHE 185 HB3 -0.13 -0.07 0.10 -0.04 3.06 2.92 3hwkG1 PHE 185 HD2 -0.18 0.03 -0.01 -0.04 7.28 7.07 3hwkG1 PHE 185 HE2 -0.36 0.01 -0.07 -0.04 7.38 6.92 3hwkG1 PHE 185 HZ -0.46 -0.15 -0.56 -0.04 7.32 6.11 3hwkG1 GLY 186 H -0.23 0.61 0.09 -0.55 8.43 8.35 3hwkG1 GLY 186 HA2 -0.34 0.04 0.33 -0.51 4.01 3.53 3hwkG1 GLY 186 HA3 -0.10 0.08 0.51 -0.51 4.01 3.99 3hwkG1 GLU 187 H 0.02 0.22 -0.41 -0.55 8.60 7.89 3hwkG1 GLU 187 HA 0.13 0.06 0.65 -0.75 4.29 4.38 3hwkG1 GLU 187 HB2 0.02 0.07 -0.27 -0.04 2.09 1.86 3hwkG1 GLU 187 HB3 0.01 0.00 -0.18 -0.04 1.99 1.78 3hwkG1 GLU 187 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 3hwkG1 GLU 187 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 3hwkG1 VAL 188 H 0.06 0.11 0.07 -0.55 8.24 7.93 3hwkG1 VAL 188 HA 0.04 0.17 0.79 -0.75 4.13 4.37 3hwkG1 VAL 188 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 3hwkG1 VAL 188 HG13 0.01 0.05 -0.04 -0.04 0.97 0.95 3hwkG1 VAL 188 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3hwkG1 PRO 189 HA -0.04 0.13 0.47 -0.51 4.44 4.48 3hwkG1 PRO 189 HB2 -0.08 -0.07 0.12 -0.04 2.28 2.21 3hwkG1 PRO 189 HB3 -0.12 0.14 0.08 -0.04 2.02 2.07 3hwkG1 PRO 189 HG2 -0.02 -0.10 -0.05 -0.04 2.03 1.82 3hwkG1 PRO 189 HG3 -0.07 0.16 0.03 -0.04 2.03 2.11 3hwkG1 PRO 189 HD2 0.02 -0.03 0.16 -0.04 3.68 3.78 3hwkG1 PRO 189 HD3 0.03 0.36 0.14 -0.04 3.65 4.14 3hwkG1 GLU 190 H -0.04 0.15 0.14 -0.55 8.60 8.30 3hwkG1 GLU 190 HA -0.02 0.13 0.43 -0.75 4.29 4.08 3hwkG1 GLU 190 HB2 -0.02 -0.19 -0.03 -0.04 2.09 1.81 3hwkG1 GLU 190 HB3 -0.02 0.03 0.16 -0.04 1.99 2.13 3hwkG1 GLU 190 HG2 -0.03 0.08 0.11 -0.04 2.34 2.45 3hwkG1 GLU 190 HG3 -0.05 -0.02 0.19 -0.04 2.34 2.42 3hwkG1 THR 191 H -0.00 0.19 0.17 -0.55 8.28 8.09 3hwkG1 THR 191 HA 0.02 0.08 0.39 -0.75 4.39 4.13 3hwkG1 THR 191 HB -0.00 0.00 0.10 -0.04 4.32 4.38 3hwkG1 THR 191 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 3hwkG1 ALA 192 H -0.01 0.12 -0.20 -0.55 8.40 7.77 3hwkG1 ALA 192 HA 0.00 0.07 0.23 -0.75 4.34 3.89 3hwkG1 ALA 192 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 3hwkG1 VAL 193 H -0.01 0.18 -0.40 -0.55 8.24 7.47 3hwkG1 VAL 193 HA 0.02 0.09 0.47 -0.75 4.13 3.95 3hwkG1 VAL 193 HB -0.03 0.07 0.03 -0.04 2.12 2.14 3hwkG1 VAL 193 HG13 -0.08 0.03 -0.05 -0.04 0.97 0.83 3hwkG1 VAL 193 HG23 -0.06 0.00 -0.03 -0.04 0.95 0.82 3hwkG1 VAL 194 H 0.03 0.49 -0.09 -0.55 8.24 8.13 3hwkG1 VAL 194 HA 0.14 0.06 0.29 -0.75 4.13 3.87 3hwkG1 VAL 194 HB 0.05 0.03 0.08 -0.04 2.12 2.24 3hwkG1 VAL 194 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.83 3hwkG1 VAL 194 HG23 0.04 0.06 -0.09 -0.04 0.95 0.92 3hwkG1 SER 195 H 0.06 0.74 -0.15 -0.55 8.46 8.56 3hwkG1 SER 195 HA 0.06 -0.03 0.36 -0.75 4.49 4.14 3hwkG1 SER 195 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 3hwkG1 SER 195 HB3 0.03 0.26 0.10 -0.04 3.93 4.27 3hwkG1 ALA 196 H 0.06 0.48 -0.19 -0.55 8.40 8.19 3hwkG1 ALA 196 HA 0.01 -0.02 0.46 -0.75 4.34 4.04 3hwkG1 ALA 196 HB3 0.04 0.03 0.08 -0.04 1.41 1.53 3hwkG1 PHE 197 H 0.24 0.62 -0.20 -0.55 8.34 8.45 3hwkG1 PHE 197 HA 0.14 0.04 0.48 -0.75 4.62 4.53 3hwkG1 PHE 197 HB2 0.17 0.06 0.06 -0.04 3.15 3.40 3hwkG1 PHE 197 HB3 0.12 0.10 0.13 -0.04 3.06 3.37 3hwkG1 PHE 197 HD2 0.19 -0.02 -0.07 -0.04 7.28 7.34 3hwkG1 PHE 197 HE2 -0.13 -0.02 -0.06 -0.04 7.38 7.12 3hwkG1 PHE 197 HZ -0.52 0.02 -0.07 -0.04 7.32 6.71 3hwkG1 GLU 198 H 0.16 0.63 -0.06 -0.55 8.60 8.78 3hwkG1 GLU 198 HA -0.12 -0.05 0.45 -0.75 4.29 3.81 3hwkG1 GLU 198 HB2 0.15 -0.03 0.13 -0.04 2.09 2.30 3hwkG1 GLU 198 HB3 0.07 0.20 0.16 -0.04 1.99 2.38 3hwkG1 GLU 198 HG2 0.06 0.24 -0.03 -0.04 2.34 2.57 3hwkG1 GLU 198 HG3 0.09 -0.12 0.10 -0.04 2.34 2.36 3hwkG1 GLN 199 H -0.02 0.56 -0.17 -0.55 8.47 8.29 3hwkG1 GLN 199 HA -0.04 0.03 0.41 -0.75 4.36 4.01 3hwkG1 GLN 199 HB2 -0.05 0.09 0.12 -0.04 2.15 2.26 3hwkG1 GLN 199 HB3 -0.06 -0.12 -0.00 -0.04 2.02 1.80 3hwkG1 GLN 199 HG2 -0.02 0.22 0.08 -0.04 2.40 2.63 3hwkG1 GLN 199 HG3 -0.01 0.22 0.11 -0.04 2.39 2.67 3hwkG1 GLN 199 HE21 -0.02 -0.08 -0.05 -0.04 6.97 6.78 3hwkG1 GLN 199 HE22 -0.01 0.16 0.02 -0.04 7.69 7.81 3hwkG1 SER 200 H -0.13 0.49 -0.30 -0.55 8.46 7.99 3hwkG1 SER 200 HA -0.27 -0.05 0.35 -0.75 4.49 3.77 3hwkG1 SER 200 HB2 -0.11 0.02 0.07 -0.04 3.95 3.89 3hwkG1 SER 200 HB3 -0.09 0.19 0.12 -0.04 3.93 4.11 3hwkG1 MET 201 H -0.39 0.47 -0.22 -0.55 8.47 7.78 3hwkG1 MET 201 HA -0.33 0.04 0.48 -0.75 4.52 3.95 3hwkG1 MET 201 HB2 -0.50 0.09 0.16 -0.04 2.15 1.86 3hwkG1 MET 201 HB3 -1.40 -0.05 0.02 -0.04 2.03 0.56 3hwkG1 MET 201 HG2 -1.23 0.22 0.01 -0.04 2.63 1.59 3hwkG1 MET 201 HG3 -0.68 -0.10 -0.05 -0.04 2.56 1.69 3hwkG1 MET 201 HE3 -0.25 0.01 -0.19 -0.04 2.10 1.63 3hwkG1 ILE 202 H -0.06 0.47 -0.24 -0.55 8.25 7.87 3hwkG1 ILE 202 HA 0.24 0.01 0.44 -0.75 4.18 4.12 3hwkG1 ILE 202 HB 0.01 0.13 0.13 -0.04 1.89 2.12 3hwkG1 ILE 202 HG12 0.14 -0.09 -0.14 -0.04 1.49 1.36 3hwkG1 ILE 202 HG13 0.17 -0.01 -0.09 -0.04 1.21 1.23 3hwkG1 ILE 202 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.71 3hwkG1 ILE 202 HD13 0.04 -0.02 -0.36 -0.04 0.88 0.51 3hwkG1 LEU 203 H -0.07 0.66 -0.02 -0.55 8.37 8.40 3hwkG1 LEU 203 HA 0.01 -0.01 0.33 -0.75 4.35 3.92 3hwkG1 LEU 203 HB2 -0.26 0.08 0.09 -0.04 1.64 1.52 3hwkG1 LEU 203 HB3 -0.17 -0.12 0.02 -0.04 1.64 1.32 3hwkG1 LEU 203 HG -0.10 0.20 0.04 -0.04 1.64 1.74 3hwkG1 LEU 203 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.59 3hwkG1 LEU 203 HD23 -0.09 -0.04 -0.01 -0.04 0.89 0.70 3hwkG1 TYR 204 H 0.00 0.49 -0.36 -0.55 8.29 7.87 3hwkG1 TYR 204 HA -0.13 0.01 0.46 -0.75 4.56 4.14 3hwkG1 TYR 204 HB2 -0.20 0.29 0.11 -0.04 3.06 3.21 3hwkG1 TYR 204 HB3 -0.13 -0.06 0.00 -0.04 2.98 2.75 3hwkG1 TYR 204 HD2 -0.39 0.04 -0.06 -0.04 7.15 6.70 3hwkG1 TYR 204 HE2 -0.42 -0.04 -0.10 -0.04 6.85 6.25 3hwkG1 ALA 205 H 0.19 0.35 -0.50 -0.55 8.40 7.90 3hwkG1 ALA 205 HA 0.04 0.05 -0.12 -0.75 4.34 3.56 3hwkG1 ALA 205 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 3hwkG1 GLU 206 H 0.17 0.30 -0.22 -0.55 8.60 8.30 3hwkG1 GLU 206 HA 0.06 0.06 0.81 -0.75 4.29 4.47 3hwkG1 GLU 206 HB2 -0.21 0.07 -0.11 -0.04 2.09 1.81 3hwkG1 GLU 206 HB3 -0.86 0.02 -0.12 -0.04 1.99 0.99 3hwkG1 GLU 206 HG2 -0.11 0.08 -0.15 -0.04 2.34 2.13 3hwkG1 GLU 206 HG3 0.15 -0.05 -0.43 -0.04 2.34 1.97 3hwkG1 HIS 207 H 0.25 0.18 0.04 -0.55 8.41 8.33 3hwkG1 HIS 207 HA 0.22 0.11 0.47 -0.75 4.63 4.67 3hwkG1 HIS 207 HB2 0.26 0.11 -0.43 -0.04 3.26 3.17 3hwkG1 HIS 207 HB3 0.24 -0.06 0.09 -0.04 3.20 3.43 3hwkG1 HIS 207 HD2 0.24 0.14 0.09 -0.04 6.97 7.40 3hwkG1 HIS 207 HE1 0.05 -0.07 0.04 -0.04 7.75 7.72 3hwkG1 GLY 208 H 0.23 0.11 0.01 -0.55 8.43 8.23 3hwkG1 GLY 208 HA2 0.27 0.08 0.28 -0.51 4.01 4.14 3hwkG1 GLY 208 HA3 0.04 0.05 0.27 -0.51 4.01 3.86 3hwkG1 PHE 209 H 0.13 0.17 0.09 -0.55 8.34 8.18 3hwkG1 PHE 209 HA -0.04 0.12 0.38 -0.75 4.62 4.33 3hwkG1 PHE 209 HB2 -0.07 0.01 0.17 -0.04 3.15 3.22 3hwkG1 PHE 209 HB3 -0.11 0.06 0.16 -0.04 3.06 3.13 3hwkG1 PHE 209 HD2 -0.04 -0.09 -0.23 -0.04 7.28 6.87 3hwkG1 PHE 209 HE2 0.25 -0.02 -0.13 -0.04 7.38 7.44 3hwkG1 PHE 209 HZ 0.13 0.11 -0.26 -0.04 7.32 7.27 3hwkG1 ASN 210 H 0.17 0.38 -0.41 -0.55 8.53 8.12 3hwkG1 ASN 210 HA 0.04 0.14 0.61 -0.75 4.76 4.80 3hwkG1 ASN 210 HB2 0.00 -0.08 0.13 -0.04 2.88 2.89 3hwkG1 ASN 210 HB3 0.22 0.14 0.09 -0.04 2.79 3.20 3hwkG1 ASN 210 HD21 0.26 -0.05 -0.06 -0.04 7.03 7.14 3hwkG1 ASN 210 HD22 0.28 0.28 -0.19 -0.04 7.74 8.06 3hwkG1 ALA 211 H -0.17 0.17 0.14 -0.55 8.40 7.99 3hwkG1 ALA 211 HA 0.13 0.16 0.24 -0.75 4.34 4.12 3hwkG1 ALA 211 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3hwkG1 SER 212 H 0.50 0.05 -0.21 -0.55 8.46 8.25 3hwkG1 SER 212 HA -0.02 0.15 0.51 -0.75 4.49 4.37 3hwkG1 SER 212 HB2 -0.10 0.09 0.06 -0.04 3.95 3.96 3hwkG1 SER 212 HB3 0.09 -0.02 0.01 -0.04 3.93 3.97 3hwkG1 THR 213 H 0.32 0.02 -0.20 -0.55 8.28 7.88 3hwkG1 THR 213 HA 0.05 0.06 0.45 -0.75 4.39 4.20 3hwkG1 THR 213 HB 0.09 0.05 0.14 -0.04 4.32 4.57 3hwkG1 THR 213 HG23 -0.41 0.03 -0.16 -0.04 1.22 0.64 3hwkG1 PHE 214 H 0.15 0.81 -0.22 -0.55 8.34 8.53 3hwkG1 PHE 214 HA -0.25 0.02 0.34 -0.75 4.62 3.99 3hwkG1 PHE 214 HB2 -0.05 0.06 -0.07 -0.04 3.15 3.06 3hwkG1 PHE 214 HB3 -0.04 0.03 -0.01 -0.04 3.06 2.99 3hwkG1 PHE 214 HD2 -0.14 -0.03 -0.03 -0.04 7.28 7.04 3hwkG1 PHE 214 HE2 -0.03 0.02 -0.06 -0.04 7.38 7.27 3hwkG1 PHE 214 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 3hwkG1 ALA 215 H -0.08 0.45 -0.26 -0.55 8.40 7.97 3hwkG1 ALA 215 HA -0.33 0.02 0.35 -0.75 4.34 3.63 3hwkG1 ALA 215 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 3hwkG1 ALA 216 H -0.28 0.49 -0.17 -0.55 8.40 7.89 3hwkG1 ALA 216 HA -0.23 0.04 0.52 -0.75 4.34 3.92 3hwkG1 ALA 216 HB3 -0.28 0.02 0.03 -0.04 1.41 1.13 3hwkG1 ARG 217 H -0.20 0.44 -0.27 -0.55 8.46 7.88 3hwkG1 ARG 217 HA -0.10 0.04 0.49 -0.75 4.34 4.01 3hwkG1 ARG 217 HB2 -0.19 0.09 0.13 -0.04 1.90 1.90 3hwkG1 ARG 217 HB3 -0.11 0.01 0.01 -0.04 1.80 1.66 3hwkG1 ARG 217 HG2 -0.04 0.02 -0.12 -0.04 1.67 1.48 3hwkG1 ARG 217 HG3 -0.12 0.16 -0.06 -0.04 1.67 1.61 3hwkG1 ARG 217 HD2 -0.19 -0.10 -0.12 -0.04 3.22 2.77 3hwkG1 ARG 217 HD3 -0.68 -0.03 -0.11 -0.04 3.22 2.36 3hwkG1 VAL 218 H -0.44 0.65 0.01 -0.55 8.24 7.92 3hwkG1 VAL 218 HA -0.24 0.02 0.47 -0.75 4.13 3.63 3hwkG1 VAL 218 HB -0.34 0.09 0.19 -0.04 2.12 2.02 3hwkG1 VAL 218 HG13 -0.17 0.00 -0.08 -0.04 0.97 0.68 3hwkG1 VAL 218 HG23 -0.79 0.03 0.02 -0.04 0.95 0.17 3hwkG1 VAL 219 H -0.19 0.59 -0.14 -0.55 8.24 7.95 3hwkG1 VAL 219 HA -0.10 0.01 0.31 -0.75 4.13 3.60 3hwkG1 VAL 219 HB -0.14 0.07 0.14 -0.04 2.12 2.15 3hwkG1 VAL 219 HG13 -0.07 -0.01 -0.45 -0.04 0.97 0.40 3hwkG1 VAL 219 HG23 -0.12 0.02 0.01 -0.04 0.95 0.82 3hwkG1 THR 220 H -0.11 0.50 -0.28 -0.55 8.28 7.84 3hwkG1 THR 220 HA -0.05 0.09 0.42 -0.75 4.39 4.10 3hwkG1 THR 220 HB -0.06 0.06 0.17 -0.04 4.32 4.45 3hwkG1 THR 220 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.15 3hwkG1 SER 221 H -0.08 0.51 -0.29 -0.55 8.46 8.05 3hwkG1 SER 221 HA -0.03 0.03 0.18 -0.75 4.49 3.91 3hwkG1 SER 221 HB2 -0.03 0.12 0.19 -0.04 3.95 4.18 3hwkG1 SER 221 HB3 -0.07 0.14 0.20 -0.04 3.93 4.16 3hwkG1 THR 222 H -0.05 0.32 -0.59 -0.55 8.28 7.42 3hwkG1 THR 222 HA -0.03 0.10 0.64 -0.75 4.39 4.35 3hwkG1 THR 222 HB -0.03 -0.04 0.14 -0.04 4.32 4.34 3hwkG1 THR 222 HG23 -0.05 0.03 -0.00 -0.04 1.22 1.16 3hwkG1 GLN 223 H -0.03 0.61 -0.28 -0.55 8.47 8.23 3hwkG1 GLN 223 HA -0.02 0.11 0.32 -0.75 4.36 4.02 3hwkG1 GLN 223 HB2 -0.02 0.21 0.24 -0.04 2.15 2.54 3hwkG1 GLN 223 HB3 -0.01 -0.10 0.25 -0.04 2.02 2.12 3hwkG1 GLN 223 HG2 -0.01 0.04 0.03 -0.04 2.40 2.41 3hwkG1 GLN 223 HG3 -0.01 0.03 -0.21 -0.04 2.39 2.15 3hwkG1 GLN 223 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.87 3hwkG1 GLN 223 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 3hwkG1 SER 224 H -0.03 0.13 -0.21 -0.55 8.46 7.80 3hwkG1 SER 224 HA -0.02 0.07 0.64 -0.75 4.49 4.43 3hwkG1 SER 224 HB2 -0.03 0.04 0.04 -0.04 3.95 3.95 3hwkG1 SER 224 HB3 -0.04 0.09 -0.11 -0.04 3.93 3.83 3hwkG1 ASP 225 H 0.00 0.05 0.10 -0.55 8.40 8.00 3hwkG1 ASP 225 HA 0.01 0.21 0.33 -0.75 4.63 4.42 3hwkG1 ASP 225 HB2 0.08 0.26 0.09 -0.04 2.71 3.10 3hwkG1 ASP 225 HB3 0.03 0.07 0.04 -0.04 2.70 2.80 3hwkG1 ILE 226 H 0.01 0.29 0.15 -0.55 8.25 8.14 3hwkG1 ILE 226 HA -0.05 0.11 0.30 -0.75 4.18 3.79 3hwkG1 ILE 226 HB -0.07 0.09 0.10 -0.04 1.89 1.97 3hwkG1 ILE 226 HG12 -0.13 -0.04 -0.07 -0.04 1.49 1.21 3hwkG1 ILE 226 HG13 -0.05 0.01 0.05 -0.04 1.21 1.18 3hwkG1 ILE 226 HG23 -0.22 0.03 -0.01 -0.04 0.93 0.68 3hwkG1 ILE 226 HD13 -0.12 -0.00 0.00 -0.04 0.88 0.72 3hwkG1 TYR 227 H 0.17 0.15 -0.15 -0.55 8.29 7.90 3hwkG1 TYR 227 HA 0.00 0.11 0.55 -0.75 4.56 4.47 3hwkG1 TYR 227 HB2 -0.01 -0.02 0.06 -0.04 3.06 3.04 3hwkG1 TYR 227 HB3 -0.00 0.10 -0.03 -0.04 2.98 3.01 3hwkG1 TYR 227 HD2 0.01 0.04 0.04 -0.04 7.15 7.20 3hwkG1 TYR 227 HE2 0.02 0.01 -0.08 -0.04 6.85 6.75 3hwkG1 SER 228 H 0.09 0.11 -0.24 -0.55 8.46 7.88 3hwkG1 SER 228 HA 0.01 0.05 0.41 -0.75 4.49 4.19 3hwkG1 SER 228 HB2 -0.01 0.20 0.03 -0.04 3.95 4.13 3hwkG1 SER 228 HB3 -0.03 0.03 -0.06 -0.04 3.93 3.83 3hwkG1 ALA 229 H -0.03 0.44 -0.29 -0.55 8.40 7.97 3hwkG1 ALA 229 HA -0.13 0.05 0.48 -0.75 4.34 3.99 3hwkG1 ALA 229 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 3hwkG1 VAL 230 H -0.07 0.59 -0.13 -0.55 8.24 8.08 3hwkG1 VAL 230 HA -0.34 -0.02 0.39 -0.75 4.13 3.40 3hwkG1 VAL 230 HB -0.01 0.10 0.17 -0.04 2.12 2.34 3hwkG1 VAL 230 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.94 3hwkG1 VAL 230 HG23 0.07 0.02 0.01 -0.04 0.95 1.01 3hwkG1 THR 231 H -0.04 0.68 -0.19 -0.55 8.28 8.18 3hwkG1 THR 231 HA -0.04 0.01 0.42 -0.75 4.39 4.03 3hwkG1 THR 231 HB -0.03 0.08 0.09 -0.04 4.32 4.43 3hwkG1 THR 231 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 3hwkG1 GLY 232 H -0.14 0.50 -0.28 -0.55 8.43 7.97 3hwkG1 GLY 232 HA2 -0.12 0.01 0.41 -0.51 4.01 3.80 3hwkG1 GLY 232 HA3 -0.16 0.12 0.25 -0.51 4.01 3.70 3hwkG1 ALA 233 H -0.43 0.54 -0.19 -0.55 8.40 7.78 3hwkG1 ALA 233 HA -0.50 -0.02 0.52 -0.75 4.34 3.58 3hwkG1 ALA 233 HB3 -1.68 0.01 0.06 -0.04 1.41 -0.24 3hwkG1 ILE 234 H -0.44 0.85 -0.06 -0.55 8.25 8.05 3hwkG1 ILE 234 HA 0.09 -0.06 0.37 -0.75 4.18 3.83 3hwkG1 ILE 234 HB -0.04 0.16 0.10 -0.04 1.89 2.07 3hwkG1 ILE 234 HG12 0.33 -0.09 -0.05 -0.04 1.49 1.64 3hwkG1 ILE 234 HG13 0.05 0.12 0.00 -0.04 1.21 1.35 3hwkG1 ILE 234 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 3hwkG1 ILE 234 HD13 0.14 -0.02 -0.21 -0.04 0.88 0.74 3hwkG1 GLY 235 H -0.12 0.56 -0.28 -0.55 8.43 8.03 3hwkG1 GLY 235 HA2 -0.04 -0.03 0.37 -0.51 4.01 3.80 3hwkG1 GLY 235 HA3 -0.07 0.09 0.29 -0.51 4.01 3.82 3hwkG1 ALA 236 H -0.13 0.49 -0.20 -0.55 8.40 8.01 3hwkG1 ALA 236 HA -0.01 0.02 0.29 -0.75 4.34 3.89 3hwkG1 ALA 236 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 3hwkG1 LEU 237 H -0.07 0.78 -0.01 -0.55 8.37 8.53 3hwkG1 LEU 237 HA -0.45 -0.16 0.41 -0.75 4.35 3.40 3hwkG1 LEU 237 HB2 0.13 0.05 0.06 -0.04 1.64 1.84 3hwkG1 LEU 237 HB3 -0.01 0.12 0.01 -0.04 1.64 1.73 3hwkG1 LEU 237 HG -0.46 -0.07 -0.03 -0.04 1.64 1.04 3hwkG1 LEU 237 HD13 -1.29 -0.04 0.03 -0.04 0.93 -0.40 3hwkG1 LEU 237 HD23 -0.60 0.02 -0.13 -0.04 0.89 0.14 3hwkG1 LYS 238 H -0.04 0.56 -0.38 -0.55 8.42 8.01 3hwkG1 LYS 238 HA -0.03 -0.07 0.25 -0.75 4.32 3.72 3hwkG1 LYS 238 HB2 -0.04 0.06 0.07 -0.04 1.87 1.92 3hwkG1 LYS 238 HB3 -0.05 0.21 0.08 -0.04 1.79 1.98 3hwkG1 LYS 238 HG2 -0.18 -0.03 -0.18 -0.04 1.46 1.03 3hwkG1 LYS 238 HG3 -0.27 -0.10 0.02 -0.04 1.46 1.07 3hwkG1 LYS 238 HD2 -0.08 -0.09 -0.09 -0.04 1.69 1.39 3hwkG1 LYS 238 HD3 -0.07 0.10 -0.04 -0.04 1.68 1.63 3hwkG1 LYS 238 HE2 -0.16 0.02 -0.04 -0.04 2.99 2.76 3hwkG1 LYS 238 HE3 -0.45 -0.07 -0.01 -0.04 2.99 2.42 3hwkG1 GLY 239 H 0.00 0.41 -0.33 -0.55 8.43 7.96 3hwkG1 GLY 239 HA2 0.01 0.03 0.26 -0.51 4.01 3.80 3hwkG1 GLY 239 HA3 0.04 0.06 0.29 -0.51 4.01 3.90 3hwkG1 ARG 240 H 0.04 0.20 0.15 -0.55 8.46 8.30 3hwkG1 ARG 240 HA 0.10 0.02 0.18 -0.75 4.34 3.89 3hwkG1 ARG 240 HB2 0.06 0.00 0.15 -0.04 1.90 2.06 3hwkG1 ARG 240 HB3 0.07 0.06 -0.11 -0.04 1.80 1.79 3hwkG1 ARG 240 HG2 0.11 -0.01 -0.04 -0.04 1.67 1.70 3hwkG1 ARG 240 HG3 0.10 0.03 -0.00 -0.04 1.67 1.75 3hwkG1 ARG 240 HD2 0.09 0.02 -0.00 -0.04 3.22 3.29 3hwkG1 ARG 240 HD3 0.06 -0.00 0.02 -0.04 3.22 3.25 3hwkG1 LEU 241 H 0.07 0.06 -0.21 -0.55 8.37 7.74 3hwkG1 LEU 241 HA 0.08 0.15 0.54 -0.75 4.35 4.37 3hwkG1 LEU 241 HB2 0.05 -0.02 -0.01 -0.04 1.64 1.62 3hwkG1 LEU 241 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 3hwkG1 LEU 241 HG 0.04 -0.08 0.00 -0.04 1.64 1.57 3hwkG1 LEU 241 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 3hwkG1 LEU 241 HD23 0.05 0.02 -0.08 -0.04 0.89 0.84 3hwkG1 HIS 242 H 0.16 0.32 -0.63 -0.55 8.41 7.72 3hwkG1 HIS 242 HA 0.07 0.13 0.80 -0.75 4.63 4.87 3hwkG1 HIS 242 HB2 0.03 -0.02 -0.08 -0.04 3.26 3.16 3hwkG1 HIS 242 HB3 0.02 0.14 0.20 -0.04 3.20 3.52 3hwkG1 HIS 242 HD2 0.04 0.07 -0.16 -0.04 6.97 6.88 3hwkG1 HIS 242 HE1 0.13 0.04 -0.01 -0.04 7.75 7.87 3hwkG1 GLY 243 H -0.18 0.29 0.25 -0.55 8.43 8.25 3hwkG1 GLY 243 HA2 0.27 -0.03 0.28 -0.51 4.01 4.02 3hwkG1 GLY 243 HA3 -0.26 0.04 0.37 -0.51 4.01 3.64 3hwkG1 GLY 244 H 0.09 0.61 -0.34 -0.55 8.43 8.24 3hwkG1 GLY 244 HA2 0.14 -0.03 0.51 -0.51 4.01 4.13 3hwkG1 GLY 244 HA3 0.09 0.17 0.12 -0.51 4.01 3.89 3hwkG1 ALA 245 H 0.18 0.41 -0.39 -0.55 8.40 8.05 3hwkG1 ALA 245 HA 0.16 0.04 0.53 -0.75 4.34 4.32 3hwkG1 ALA 245 HB3 0.17 0.04 0.06 -0.04 1.41 1.63 3hwkG1 ASN 246 H 0.22 0.31 -0.22 -0.55 8.53 8.30 3hwkG1 ASN 246 HA 0.14 0.15 0.46 -0.75 4.76 4.76 3hwkG1 ASN 246 HB2 0.06 0.03 -0.05 -0.04 2.88 2.88 3hwkG1 ASN 246 HB3 0.14 -0.06 0.06 -0.04 2.79 2.89 3hwkG1 ASN 246 HD21 0.33 0.11 -0.21 -0.04 7.03 7.22 3hwkG1 ASN 246 HD22 0.21 -0.03 -0.08 -0.04 7.74 7.79 3hwkG1 GLU 247 H 0.26 0.14 -0.19 -0.55 8.60 8.26 3hwkG1 GLU 247 HA 0.08 0.11 0.50 -0.75 4.29 4.23 3hwkG1 GLU 247 HB2 0.17 -0.08 0.15 -0.04 2.09 2.29 3hwkG1 GLU 247 HB3 0.17 0.15 0.14 -0.04 1.99 2.41 3hwkG1 GLU 247 HG2 -0.15 -0.05 -0.20 -0.04 2.34 1.90 3hwkG1 GLU 247 HG3 -0.24 0.18 -0.12 -0.04 2.34 2.11 3hwkG1 ALA 248 H 0.17 0.41 -0.16 -0.55 8.40 8.27 3hwkG1 ALA 248 HA 0.24 0.00 0.30 -0.75 4.34 4.13 3hwkG1 ALA 248 HB3 0.18 0.02 0.10 -0.04 1.41 1.66 3hwkG1 VAL 249 H 0.15 0.62 -0.21 -0.55 8.24 8.25 3hwkG1 VAL 249 HA 0.20 0.03 0.42 -0.75 4.13 4.02 3hwkG1 VAL 249 HB 0.12 0.14 0.14 -0.04 2.12 2.48 3hwkG1 VAL 249 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 3hwkG1 VAL 249 HG23 0.26 0.05 -0.28 -0.04 0.95 0.93 3hwkG1 MET 250 H 0.03 0.44 -0.30 -0.55 8.47 8.09 3hwkG1 MET 250 HA -0.21 0.04 0.40 -0.75 4.52 3.99 3hwkG1 MET 250 HB2 0.10 0.00 0.01 -0.04 2.15 2.22 3hwkG1 MET 250 HB3 -0.18 0.08 0.10 -0.04 2.03 1.99 3hwkG1 MET 250 HG2 -0.14 0.03 -0.04 -0.04 2.63 2.44 3hwkG1 MET 250 HG3 -0.61 -0.02 -0.06 -0.04 2.56 1.82 3hwkG1 MET 250 HE3 -2.15 -0.01 -0.04 -0.04 2.10 -0.14 3hwkG1 HIS 251 H -0.10 0.46 0.01 -0.55 8.41 8.23 3hwkG1 HIS 251 HA -0.06 0.04 0.51 -0.75 4.63 4.37 3hwkG1 HIS 251 HB2 0.05 0.05 0.13 -0.04 3.26 3.46 3hwkG1 HIS 251 HB3 0.04 0.00 -0.01 -0.04 3.20 3.19 3hwkG1 HIS 251 HD2 0.05 -0.05 -0.15 -0.04 6.97 6.78 3hwkG1 HIS 251 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 3hwkG1 ASP 252 H 0.12 0.62 -0.18 -0.55 8.40 8.41 3hwkG1 ASP 252 HA 0.09 0.01 0.42 -0.75 4.63 4.40 3hwkG1 ASP 252 HB2 0.09 0.18 0.18 -0.04 2.71 3.12 3hwkG1 ASP 252 HB3 -0.16 -0.05 -0.02 -0.04 2.70 2.43 3hwkG1 MET 253 H -0.09 0.58 -0.07 -0.55 8.47 8.35 3hwkG1 MET 253 HA -0.11 -0.02 0.41 -0.75 4.52 4.05 3hwkG1 MET 253 HB2 -0.29 0.09 0.14 -0.04 2.15 2.05 3hwkG1 MET 253 HB3 0.07 -0.07 -0.01 -0.04 2.03 1.98 3hwkG1 MET 253 HG2 0.01 -0.07 -0.00 -0.04 2.63 2.53 3hwkG1 MET 253 HG3 -0.05 0.26 0.04 -0.04 2.56 2.76 3hwkG1 MET 253 HE3 -0.18 0.00 -0.05 -0.04 2.10 1.84 3hwkG1 ILE 254 H -0.14 0.54 -0.27 -0.55 8.25 7.84 3hwkG1 ILE 254 HA 0.18 0.02 0.50 -0.75 4.18 4.12 3hwkG1 ILE 254 HB -0.03 0.10 0.19 -0.04 1.89 2.11 3hwkG1 ILE 254 HG12 -0.08 -0.03 0.03 -0.04 1.49 1.38 3hwkG1 ILE 254 HG13 -0.56 0.01 0.02 -0.04 1.21 0.65 3hwkG1 ILE 254 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 3hwkG1 ILE 254 HD13 -0.23 -0.02 -0.02 -0.04 0.88 0.58 3hwkG1 GLU 255 H -0.02 0.40 -0.20 -0.55 8.60 8.23 3hwkG1 GLU 255 HA 0.05 0.03 0.46 -0.75 4.29 4.08 3hwkG1 GLU 255 HB2 0.10 0.07 0.12 -0.04 2.09 2.34 3hwkG1 GLU 255 HB3 0.05 0.04 0.08 -0.04 1.99 2.12 3hwkG1 GLU 255 HG2 0.19 -0.01 0.01 -0.04 2.34 2.49 3hwkG1 GLU 255 HG3 0.13 -0.03 0.03 -0.04 2.34 2.43 3hwkG1 ILE 256 H -0.29 0.54 -0.12 -0.55 8.25 7.83 3hwkG1 ILE 256 HA -0.26 0.00 0.38 -0.75 4.18 3.56 3hwkG1 ILE 256 HB -0.24 0.12 0.08 -0.04 1.89 1.80 3hwkG1 ILE 256 HG12 -1.34 -0.07 -0.04 -0.04 1.49 0.00 3hwkG1 ILE 256 HG13 -1.50 0.21 0.02 -0.04 1.21 -0.09 3hwkG1 ILE 256 HG23 -0.12 -0.07 -0.21 -0.04 0.93 0.49 3hwkG1 ILE 256 HD13 -0.89 -0.04 -0.12 -0.04 0.88 -0.21 3hwkG1 GLY 257 H 0.05 0.47 -0.28 -0.55 8.43 8.13 3hwkG1 GLY 257 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 3hwkG1 GLY 257 HA3 0.01 0.07 0.23 -0.51 4.01 3.81 3hwkG1 ASP 258 H -0.04 0.62 -0.28 -0.55 8.40 8.15 3hwkG1 ASP 258 HA -0.12 0.19 0.84 -0.75 4.63 4.79 3hwkG1 ASP 258 HB2 -0.04 0.10 -0.15 -0.04 2.71 2.58 3hwkG1 ASP 258 HB3 -0.02 -0.09 0.09 -0.04 2.70 2.64 3hwkG1 PRO 259 HA -0.00 0.09 0.47 -0.51 4.44 4.49 3hwkG1 PRO 259 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.22 3hwkG1 PRO 259 HB3 -0.01 0.01 -0.19 -0.04 2.02 1.79 3hwkG1 PRO 259 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 3hwkG1 PRO 259 HG3 -0.07 0.05 0.07 -0.04 2.03 2.05 3hwkG1 PRO 259 HD2 -0.11 0.13 0.27 -0.04 3.68 3.93 3hwkG1 PRO 259 HD3 -0.14 0.24 0.17 -0.04 3.65 3.88 3hwkG1 ALA 260 H -0.02 0.12 -0.28 -0.55 8.40 7.68 3hwkG1 ALA 260 HA 0.01 0.09 0.48 -0.75 4.34 4.17 3hwkG1 ALA 260 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3hwkG1 ASN 261 H 0.01 0.39 -0.26 -0.55 8.53 8.13 3hwkG1 ASN 261 HA 0.06 0.10 0.73 -0.75 4.76 4.90 3hwkG1 ASN 261 HB2 0.02 0.30 0.22 -0.04 2.88 3.37 3hwkG1 ASN 261 HB3 0.08 -0.04 0.19 -0.04 2.79 2.99 3hwkG1 ASN 261 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 3hwkG1 ASN 261 HD22 0.02 0.32 0.16 -0.04 7.74 8.20 3hwkG1 ALA 262 H 0.04 0.38 -0.35 -0.55 8.40 7.93 3hwkG1 ALA 262 HA 0.10 0.08 0.17 -0.75 4.34 3.94 3hwkG1 ALA 262 HB3 0.05 0.03 0.07 -0.04 1.41 1.53 3hwkG1 ARG 263 H 0.08 0.20 -0.12 -0.55 8.46 8.06 3hwkG1 ARG 263 HA 0.08 0.09 0.43 -0.75 4.34 4.19 3hwkG1 ARG 263 HB2 0.05 0.03 0.09 -0.04 1.90 2.03 3hwkG1 ARG 263 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 3hwkG1 ARG 263 HG2 0.03 -0.00 -0.16 -0.04 1.67 1.50 3hwkG1 ARG 263 HG3 0.03 0.00 0.05 -0.04 1.67 1.72 3hwkG1 ARG 263 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 3hwkG1 ARG 263 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 3hwkG1 GLU 264 H 0.09 0.17 -0.16 -0.55 8.60 8.16 3hwkG1 GLU 264 HA 0.05 0.06 0.46 -0.75 4.29 4.10 3hwkG1 GLU 264 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 3hwkG1 GLU 264 HB3 0.08 0.06 0.10 -0.04 1.99 2.20 3hwkG1 GLU 264 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 3hwkG1 GLU 264 HG3 0.07 0.05 -0.22 -0.04 2.34 2.20 3hwkG1 TRP 265 H 0.29 0.39 -0.22 -0.55 7.97 7.88 3hwkG1 TRP 265 HA 0.02 0.03 0.34 -0.75 4.62 4.26 3hwkG1 TRP 265 HB2 0.03 0.11 0.09 -0.04 3.23 3.42 3hwkG1 TRP 265 HB3 0.03 0.06 0.11 -0.04 3.23 3.39 3hwkG1 TRP 265 HD1 0.04 0.03 -0.06 -0.04 7.22 7.19 3hwkG1 TRP 265 HE1 0.05 -0.01 -0.06 -0.04 10.20 10.14 3hwkG1 TRP 265 HE3 0.02 0.06 -0.18 -0.04 7.59 7.45 3hwkG1 TRP 265 HZ2 0.07 -0.02 -0.02 -0.04 7.44 7.42 3hwkG1 TRP 265 HZ3 0.03 -0.01 -0.07 -0.04 7.13 7.04 3hwkG1 TRP 265 HH2 0.08 -0.04 -0.03 -0.04 7.19 7.16 3hwkG1 LEU 266 H 0.31 0.46 -0.19 -0.55 8.37 8.41 3hwkG1 LEU 266 HA -0.16 0.04 0.41 -0.75 4.35 3.90 3hwkG1 LEU 266 HB2 0.30 0.04 0.09 -0.04 1.64 2.03 3hwkG1 LEU 266 HB3 0.09 0.07 0.14 -0.04 1.64 1.90 3hwkG1 LEU 266 HG -0.06 -0.04 -0.22 -0.04 1.64 1.28 3hwkG1 LEU 266 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 3hwkG1 LEU 266 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 3hwkG1 ARG 267 H 0.02 0.52 -0.02 -0.55 8.46 8.42 3hwkG1 ARG 267 HA -0.05 0.01 0.40 -0.75 4.34 3.95 3hwkG1 ALA 268 H -0.09 0.49 -0.35 -0.55 8.40 7.89 3hwkG1 ALA 268 HA -0.09 0.02 0.51 -0.75 4.34 4.02 3hwkG1 ALA 268 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 3hwkG1 LYS 269 H -0.33 0.37 -0.17 -0.55 8.42 7.73 3hwkG1 LYS 269 HA -0.28 0.04 0.62 -0.75 4.32 3.94 3hwkG1 LYS 269 HB2 -0.50 0.10 0.22 -0.04 1.87 1.64 3hwkG1 LYS 269 HB3 -0.33 -0.01 -0.09 -0.04 1.79 1.32 3hwkG1 LYS 269 HG2 -0.62 -0.04 0.01 -0.04 1.46 0.77 3hwkG1 LYS 269 HG3 -1.65 0.10 0.00 -0.04 1.46 -0.13 3hwkG1 LYS 269 HD2 -0.81 -0.04 -0.05 -0.04 1.69 0.74 3hwkG1 LYS 269 HD3 -0.30 0.03 -0.10 -0.04 1.68 1.27 3hwkG1 LYS 269 HE2 -0.27 0.00 -0.03 -0.04 2.99 2.65 3hwkG1 LYS 269 HE3 -0.22 -0.02 -0.03 -0.04 2.99 2.68 3hwkG1 LEU 270 H -0.16 0.62 0.01 -0.55 8.37 8.30 3hwkG1 LEU 270 HA -0.09 0.07 0.47 -0.75 4.35 4.04 3hwkG1 LEU 270 HB2 -0.08 0.05 0.10 -0.04 1.64 1.67 3hwkG1 LEU 270 HB3 -0.07 -0.00 0.01 -0.04 1.64 1.54 3hwkG1 LEU 270 HG -0.12 0.02 -0.02 -0.04 1.64 1.49 3hwkG1 LEU 270 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.68 3hwkG1 LEU 270 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.73 3hwkG1 ALA 271 H -0.08 0.56 -0.08 -0.55 8.40 8.25 3hwkG1 ALA 271 HA -0.05 0.02 0.46 -0.75 4.34 4.01 3hwkG1 ALA 271 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3hwkG1 ARG 272 H -0.09 0.31 -0.47 -0.55 8.46 7.65 3hwkG1 ARG 272 HA -0.05 0.08 0.62 -0.75 4.34 4.24 3hwkG1 LYS 273 H -0.06 0.45 -0.66 -0.55 8.42 7.60 3hwkG1 LYS 273 HA -0.05 0.09 0.30 -0.75 4.32 3.91 3hwkG1 GLU 274 H -0.08 0.43 -0.12 -0.55 8.60 8.29 3hwkG1 GLU 274 HA -0.03 0.08 0.63 -0.75 4.29 4.22 3hwkG1 GLU 274 HB2 -0.10 -0.01 -0.06 -0.04 2.09 1.87 3hwkG1 GLU 274 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 3hwkG1 GLU 274 HG2 -0.05 0.08 -0.16 -0.04 2.34 2.17 3hwkG1 GLU 274 HG3 -0.09 0.07 -0.08 -0.04 2.34 2.21 3hwkG1 LYS 275 H -0.00 0.07 0.12 -0.55 8.42 8.05 3hwkG1 LYS 275 HA 0.01 0.08 0.45 -0.75 4.32 4.11 3hwkG1 ILE 276 H 0.04 0.19 0.11 -0.55 8.25 8.03 3hwkG1 ILE 276 HA 0.11 0.12 0.80 -0.75 4.18 4.46 3hwkG1 ILE 276 HB -0.02 -0.03 0.07 -0.04 1.89 1.86 3hwkG1 ILE 276 HG12 -0.06 0.05 -0.03 -0.04 1.49 1.42 3hwkG1 ILE 276 HG13 -0.14 -0.02 -0.05 -0.04 1.21 0.96 3hwkG1 ILE 276 HG23 0.09 0.02 -0.14 -0.04 0.93 0.86 3hwkG1 ILE 276 HD13 -0.10 0.01 -0.25 -0.04 0.88 0.49 3hwkG1 MET 277 H 0.23 0.17 0.07 -0.55 8.47 8.39 3hwkG1 MET 277 HA 0.16 0.03 0.33 -0.75 4.52 4.30 3hwkG1 MET 277 HB2 0.24 0.03 -0.03 -0.04 2.15 2.35 3hwkG1 MET 277 HB3 0.19 -0.00 -0.01 -0.04 2.03 2.16 3hwkG1 MET 277 HG2 0.18 0.08 0.01 -0.04 2.63 2.85 3hwkG1 MET 277 HG3 0.19 -0.01 -0.06 -0.04 2.56 2.64 3hwkG1 MET 277 HE3 0.10 -0.01 -0.27 -0.04 2.10 1.87 3hwkG1 GLY 278 H 0.13 0.16 0.12 -0.55 8.43 8.29 3hwkG1 GLY 278 HA2 0.06 -0.15 0.24 -0.51 4.01 3.64 3hwkG1 GLY 278 HA3 0.06 0.16 0.52 -0.51 4.01 4.24 3hwkG1 PHE 279 H 0.16 0.41 -0.16 -0.55 8.34 8.19 3hwkG1 PHE 279 HA -0.06 0.05 0.83 -0.75 4.62 4.69 3hwkG1 PHE 279 HB2 -0.07 0.17 -0.05 -0.04 3.15 3.16 3hwkG1 PHE 279 HB3 -0.07 0.01 -0.20 -0.04 3.06 2.75 3hwkG1 PHE 279 HD2 -0.20 0.09 -0.54 -0.04 7.28 6.60 3hwkG1 PHE 279 HE2 -0.65 0.01 -0.11 -0.04 7.38 6.59 3hwkG1 PHE 279 HZ -0.90 -0.06 -0.28 -0.04 7.32 6.04 3hwkG1 GLY 280 H 0.12 0.31 0.06 -0.55 8.43 8.37 3hwkG1 GLY 280 HA2 0.12 0.05 0.35 -0.51 4.01 4.02 3hwkG1 GLY 280 HA3 0.10 0.21 0.72 -0.51 4.01 4.54 3hwkG1 HIS 281 H 0.14 0.40 0.14 -0.55 8.41 8.55 3hwkG1 HIS 281 HA 0.09 0.07 0.64 -0.75 4.63 4.68 3hwkG1 HIS 281 HB2 0.18 0.01 -0.36 -0.04 3.26 3.05 3hwkG1 HIS 281 HB3 0.16 0.18 -0.10 -0.04 3.20 3.39 3hwkG1 HIS 281 HD2 0.24 -0.00 0.07 -0.04 6.97 7.24 3hwkG1 HIS 281 HE1 0.06 0.08 0.06 -0.04 7.75 7.91 3hwkG1 ARG 282 H -0.26 0.09 0.14 -0.55 8.46 7.87 3hwkG1 ARG 282 HA 0.01 0.16 0.56 -0.75 4.34 4.33 3hwkG1 ARG 282 HB2 -0.07 0.03 0.14 -0.04 1.90 1.96 3hwkG1 ARG 282 HB3 -0.06 -0.11 0.16 -0.04 1.80 1.74 3hwkG1 ARG 282 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 3hwkG1 ARG 282 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.45 3hwkG1 ARG 282 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.16 3hwkG1 ARG 282 HD3 -0.01 0.05 0.13 -0.04 3.22 3.36 3hwkG1 VAL 283 H 0.65 -0.12 -0.12 -0.55 8.24 8.09 3hwkG1 VAL 283 HA -0.00 0.25 0.59 -0.75 4.13 4.21 3hwkG1 VAL 283 HB -0.31 -0.18 0.13 -0.04 2.12 1.71 3hwkG1 VAL 283 HG13 -0.22 0.01 -0.13 -0.04 0.97 0.59 3hwkG1 VAL 283 HG23 -0.02 0.00 -0.06 -0.04 0.95 0.84 3hwkG1 TYR 284 H -0.47 -0.06 0.02 -0.55 8.29 7.24 3hwkG1 TYR 284 HA -0.06 0.01 0.30 -0.75 4.56 4.05 3hwkG1 TYR 284 HB2 -0.14 -0.03 -0.07 -0.04 3.06 2.78 3hwkG1 TYR 284 HB3 -0.07 0.06 -0.35 -0.04 2.98 2.58 3hwkG1 TYR 284 HD2 -0.47 0.08 0.03 -0.04 7.15 6.76 3hwkG1 TYR 284 HE2 -0.03 0.05 0.03 -0.04 6.85 6.86 3hwkG1 ARG 285 H 0.03 0.03 0.19 -0.55 8.46 8.15 3hwkG1 ARG 285 HA -0.12 0.24 0.88 -0.75 4.34 4.59 3hwkG1 HIS 286 H 0.02 0.00 0.02 -0.55 8.41 7.91 3hwkG1 HIS 286 HA 0.04 0.27 0.87 -0.75 4.63 5.06 3hwkG1 HIS 286 HB2 0.03 -0.01 0.15 -0.04 3.26 3.39 3hwkG1 HIS 286 HB3 0.02 0.04 0.15 -0.04 3.20 3.37 3hwkG1 HIS 286 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 3hwkG1 HIS 286 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 3hwkG1 GLY 287 H 0.02 0.10 -0.31 -0.55 8.43 7.70 3hwkG1 GLY 287 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 3hwkG1 GLY 287 HA3 -0.03 0.26 0.70 -0.51 4.01 4.43 3hwkG1 ASP 288 H -0.20 0.33 0.12 -0.55 8.40 8.10 3hwkG1 ASP 288 HA -1.88 0.00 0.65 -0.75 4.63 2.65 3hwkG1 ASP 288 HB2 -0.21 0.12 0.22 -0.04 2.71 2.80 3hwkG1 ASP 288 HB3 -0.22 0.09 0.21 -0.04 2.70 2.74 3hwkG1 SER 289 H -1.16 0.13 0.18 -0.55 8.46 7.06 3hwkG1 SER 289 HA -0.15 0.26 0.44 -0.75 4.49 4.28 3hwkG1 SER 289 HB2 0.03 0.22 0.03 -0.04 3.95 4.19 3hwkG1 SER 289 HB3 0.09 -0.09 0.11 -0.04 3.93 4.01 3hwkG1 ARG 290 H -0.21 -0.02 -0.39 -0.55 8.46 7.28 3hwkG1 ARG 290 HA -0.09 0.16 0.63 -0.75 4.34 4.29 3hwkG1 ARG 290 HB2 -0.11 -0.07 0.01 -0.04 1.90 1.70 3hwkG1 ARG 290 HB3 -0.12 0.04 0.07 -0.04 1.80 1.76 3hwkG1 ARG 290 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 3hwkG1 ARG 290 HG3 0.04 -0.17 -0.08 -0.04 1.67 1.42 3hwkG1 ARG 290 HD2 -0.02 0.31 0.06 -0.04 3.22 3.53 3hwkG1 ARG 290 HD3 0.13 0.03 0.05 -0.04 3.22 3.39 3hwkG1 VAL 291 H -0.15 0.30 -0.24 -0.55 8.24 7.60 3hwkG1 VAL 291 HA -0.09 0.01 0.25 -0.75 4.13 3.55 3hwkG1 VAL 291 HB -0.08 0.22 0.12 -0.04 2.12 2.33 3hwkG1 VAL 291 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 3hwkG1 VAL 291 HG23 -0.07 0.03 -0.26 -0.04 0.95 0.61 3hwkG1 PRO 292 HA -0.03 0.06 0.34 -0.51 4.44 4.30 3hwkG1 PRO 292 HB2 -0.05 -0.00 0.03 -0.04 2.28 2.22 3hwkG1 PRO 292 HB3 -0.03 0.05 0.04 -0.04 2.02 2.04 3hwkG1 PRO 292 HG2 -0.04 0.11 0.04 -0.04 2.03 2.09 3hwkG1 PRO 292 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 3hwkG1 PRO 292 HD2 -0.08 0.16 -0.15 -0.04 3.68 3.57 3hwkG1 PRO 292 HD3 -0.07 0.17 0.09 -0.04 3.65 3.80 3hwkG1 THR 293 H -0.07 0.19 -0.26 -0.55 8.28 7.59 3hwkG1 THR 293 HA -0.06 0.06 0.44 -0.75 4.39 4.08 3hwkG1 THR 293 HB -0.09 0.08 0.07 -0.04 4.32 4.34 3hwkG1 THR 293 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.05 3hwkG1 MET 294 H -0.11 0.41 -0.08 -0.55 8.47 8.14 3hwkG1 MET 294 HA -0.12 0.03 0.30 -0.75 4.52 3.97 3hwkG1 MET 294 HB2 -0.19 0.02 0.05 -0.04 2.15 1.99 3hwkG1 MET 294 HB3 -0.15 0.04 0.01 -0.04 2.03 1.89 3hwkG1 MET 294 HG2 -0.30 0.01 -0.10 -0.04 2.63 2.20 3hwkG1 MET 294 HG3 -0.20 -0.01 -0.18 -0.04 2.56 2.14 3hwkG1 MET 294 HE3 -0.11 0.01 -0.07 -0.04 2.10 1.89 3hwkG1 LYS 295 H -0.09 0.61 -0.23 -0.55 8.42 8.16 3hwkG1 LYS 295 HA -0.22 0.03 0.51 -0.75 4.32 3.88 3hwkG1 LYS 295 HB2 -0.05 0.10 0.02 -0.04 1.87 1.90 3hwkG1 LYS 295 HB3 -0.08 0.05 0.03 -0.04 1.79 1.76 3hwkG1 LYS 295 HG2 -0.50 -0.03 0.04 -0.04 1.46 0.93 3hwkG1 LYS 295 HG3 -0.03 0.00 -0.04 -0.04 1.46 1.35 3hwkG1 LYS 295 HD2 -0.05 0.02 -0.08 -0.04 1.69 1.54 3hwkG1 LYS 295 HD3 -0.16 -0.03 -0.17 -0.04 1.68 1.28 3hwkG1 LYS 295 HE2 -0.45 -0.03 -0.03 -0.04 2.99 2.44 3hwkG1 LYS 295 HE3 -0.12 0.02 -0.05 -0.04 2.99 2.79 3hwkG1 ARG 296 H -0.08 0.61 -0.00 -0.55 8.46 8.43 3hwkG1 ARG 296 HA -0.07 0.01 0.54 -0.75 4.34 4.07 3hwkG1 ARG 296 HB2 -0.05 0.18 0.21 -0.04 1.90 2.19 3hwkG1 ARG 296 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.66 3hwkG1 ARG 296 HG2 -0.04 -0.05 0.06 -0.04 1.67 1.60 3hwkG1 ARG 296 HG3 -0.04 0.08 0.06 -0.04 1.67 1.73 3hwkG1 ARG 296 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3hwkG1 ARG 296 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3hwkG1 ALA 297 H -0.08 0.42 -0.26 -0.55 8.40 7.93 3hwkG1 ALA 297 HA -0.04 0.01 0.39 -0.75 4.34 3.94 3hwkG1 ALA 297 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 3hwkG1 LEU 298 H -0.11 0.62 -0.08 -0.55 8.37 8.25 3hwkG1 LEU 298 HA -0.07 0.00 0.46 -0.75 4.35 3.99 3hwkG1 LEU 298 HB2 -0.16 0.09 0.13 -0.04 1.64 1.66 3hwkG1 LEU 298 HB3 -0.22 0.10 0.20 -0.04 1.64 1.69 3hwkG1 LEU 298 HG -0.18 -0.03 -0.27 -0.04 1.64 1.13 3hwkG1 LEU 298 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 3hwkG1 LEU 298 HD23 -0.41 0.03 0.02 -0.04 0.89 0.49 3hwkG1 GLU 299 H -0.11 0.54 -0.25 -0.55 8.60 8.23 3hwkG1 GLU 299 HA -0.07 -0.02 0.44 -0.75 4.29 3.90 3hwkG1 GLU 299 HB2 -0.07 0.17 0.21 -0.04 2.09 2.35 3hwkG1 GLU 299 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.83 3hwkG1 GLU 299 HG2 -0.07 -0.07 0.02 -0.04 2.34 2.18 3hwkG1 GLU 299 HG3 -0.14 0.05 0.04 -0.04 2.34 2.25 3hwkG1 ARG 300 H -0.04 0.54 -0.10 -0.55 8.46 8.31 3hwkG1 ARG 300 HA -0.02 0.00 0.41 -0.75 4.34 3.97 3hwkG1 ARG 300 HB2 -0.02 0.11 0.13 -0.04 1.90 2.08 3hwkG1 ARG 300 HB3 -0.02 -0.10 0.04 -0.04 1.80 1.68 3hwkG1 ARG 300 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.57 3hwkG1 ARG 300 HG3 -0.03 0.38 0.11 -0.04 1.67 2.09 3hwkG1 ARG 300 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 3hwkG1 ARG 300 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3hwkG1 VAL 301 H -0.02 0.62 -0.10 -0.55 8.24 8.19 3hwkG1 VAL 301 HA -0.02 -0.02 0.36 -0.75 4.13 3.70 3hwkG1 VAL 301 HB -0.01 0.08 0.11 -0.04 2.12 2.26 3hwkG1 VAL 301 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.70 3hwkG1 VAL 301 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 3hwkG1 GLY 302 H -0.02 0.65 -0.25 -0.55 8.43 8.26 3hwkG1 GLY 302 HA2 0.04 -0.01 0.29 -0.51 4.01 3.83 3hwkG1 GLY 302 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 3hwkG1 THR 303 H -0.01 0.44 -0.34 -0.55 8.28 7.82 3hwkG1 THR 303 HA -0.01 -0.00 0.46 -0.75 4.39 4.08 3hwkG1 THR 303 HB -0.02 -0.05 0.12 -0.04 4.32 4.33 3hwkG1 THR 303 HG23 -0.02 0.11 0.04 -0.04 1.22 1.31 3hwkG1 VAL 304 H -0.02 0.37 -0.28 -0.55 8.24 7.77 3hwkG1 VAL 304 HA -0.02 0.19 0.99 -0.75 4.13 4.53 3hwkG1 VAL 304 HB -0.03 -0.04 0.18 -0.04 2.12 2.19 3hwkG1 VAL 304 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.85 3hwkG1 VAL 304 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.88 3hwkG1 ARG 305 H -0.01 0.18 -0.22 -0.55 8.46 7.86 3hwkG1 ARG 305 HA -0.03 0.20 0.88 -0.75 4.34 4.63 3hwkG1 ARG 305 HB2 -0.00 0.01 -0.03 -0.04 1.90 1.83 3hwkG1 ARG 305 HB3 -0.02 0.03 0.20 -0.04 1.80 1.97 3hwkG1 ARG 305 HG2 -0.06 -0.15 -0.34 -0.04 1.67 1.08 3hwkG1 ARG 305 HG3 -0.09 0.13 -0.07 -0.04 1.67 1.60 3hwkG1 ARG 305 HD2 -0.14 0.10 0.07 -0.04 3.22 3.21 3hwkG1 ARG 305 HD3 -0.08 0.02 0.15 -0.04 3.22 3.27 3hwkG1 ASP 306 H -0.00 0.14 -0.13 -0.55 8.40 7.86 3hwkG1 ASP 306 HA -0.00 -0.03 0.36 -0.75 4.63 4.20 3hwkG1 ASP 306 HB2 -0.00 0.00 -0.10 -0.04 2.71 2.57 3hwkG1 ASP 306 HB3 0.02 0.24 -0.02 -0.04 2.70 2.91 3hwkG1 GLY 307 H 0.03 0.64 0.10 -0.55 8.43 8.66 3hwkG1 GLY 307 HA2 0.22 0.22 0.51 -0.51 4.01 4.45 3hwkG1 GLY 307 HA3 0.15 0.04 0.28 -0.51 4.01 3.96 3hwkG1 GLN 308 H -0.04 0.20 -0.21 -0.55 8.47 7.87 3hwkG1 GLN 308 HA -0.03 0.06 0.28 -0.75 4.36 3.91 3hwkG1 GLN 308 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 3hwkG1 GLN 308 HB3 -0.08 0.02 0.05 -0.04 2.02 1.98 3hwkG1 GLN 308 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.36 3hwkG1 GLN 308 HG3 -0.05 -0.02 -0.08 -0.04 2.39 2.20 3hwkG1 GLN 308 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 3hwkG1 GLN 308 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 3hwkG1 ARG 309 H -0.24 0.20 -0.09 -0.55 8.46 7.77 3hwkG1 ARG 309 HA -0.27 0.02 0.45 -0.75 4.34 3.78 3hwkG1 ARG 309 HB2 -0.45 0.02 0.13 -0.04 1.90 1.56 3hwkG1 ARG 309 HB3 -1.08 0.05 0.06 -0.04 1.80 0.78 3hwkG1 ARG 309 HG2 -1.39 0.00 -0.19 -0.04 1.67 0.06 3hwkG1 ARG 309 HG3 -0.51 -0.07 0.10 -0.04 1.67 1.14 3hwkG1 ARG 309 HD2 -0.48 -0.04 0.06 -0.04 3.22 2.72 3hwkG1 ARG 309 HD3 -1.04 0.03 0.02 -0.04 3.22 2.19 3hwkG1 TRP 310 H -0.29 0.29 -0.32 -0.55 7.97 7.09 3hwkG1 TRP 310 HA -0.02 0.06 0.46 -0.75 4.62 4.36 3hwkG1 TRP 310 HB2 -0.01 0.10 0.03 -0.04 3.23 3.32 3hwkG1 TRP 310 HB3 -0.03 -0.03 0.06 -0.04 3.23 3.18 3hwkG1 TRP 310 HD1 0.08 0.04 0.02 -0.04 7.22 7.32 3hwkG1 TRP 310 HE1 0.21 0.10 -0.01 -0.04 10.20 10.45 3hwkG1 TRP 310 HE3 -0.08 -0.07 -0.10 -0.04 7.59 7.30 3hwkG1 TRP 310 HZ2 0.04 0.03 -0.02 -0.04 7.44 7.45 3hwkG1 TRP 310 HZ3 -0.12 0.21 -0.30 -0.04 7.13 6.88 3hwkG1 TRP 310 HH2 -0.09 0.05 -0.05 -0.04 7.19 7.06 3hwkG1 LEU 311 H 0.07 0.48 -0.02 -0.55 8.37 8.36 3hwkG1 LEU 311 HA 0.04 0.06 0.61 -0.75 4.35 4.31 3hwkG1 LEU 311 HB2 0.00 0.07 0.08 -0.04 1.64 1.74 3hwkG1 LEU 311 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.57 3hwkG1 LEU 311 HG 0.03 0.18 -0.06 -0.04 1.64 1.75 3hwkG1 LEU 311 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3hwkG1 LEU 311 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.63 3hwkG1 ASP 312 H 0.00 0.58 -0.15 -0.55 8.40 8.29 3hwkG1 ASP 312 HA 0.05 0.05 0.55 -0.75 4.63 4.52 3hwkG1 ASP 312 HB2 -0.05 0.15 0.17 -0.04 2.71 2.94 3hwkG1 ASP 312 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.59 3hwkG1 ILE 313 H 0.05 0.50 -0.04 -0.55 8.25 8.21 3hwkG1 ILE 313 HA 0.07 -0.01 0.49 -0.75 4.18 3.98 3hwkG1 ILE 313 HB 0.20 0.07 0.14 -0.04 1.89 2.26 3hwkG1 ILE 313 HG12 0.00 -0.07 -0.26 -0.04 1.49 1.12 3hwkG1 ILE 313 HG13 -0.04 0.05 -0.01 -0.04 1.21 1.17 3hwkG1 ILE 313 HG23 0.09 0.00 -0.14 -0.04 0.93 0.84 3hwkG1 ILE 313 HD13 0.01 0.01 -0.35 -0.04 0.88 0.51 3hwkG1 TYR 314 H 0.22 0.55 -0.22 -0.55 8.29 8.29 3hwkG1 TYR 314 HA 0.10 0.01 0.34 -0.75 4.56 4.26 3hwkG1 TYR 314 HB2 -0.10 0.17 0.17 -0.04 3.06 3.26 3hwkG1 TYR 314 HB3 0.01 0.13 0.14 -0.04 2.98 3.22 3hwkG1 TYR 314 HD2 -0.27 0.06 -0.21 -0.04 7.15 6.70 3hwkG1 TYR 314 HE2 -0.14 -0.04 -0.21 -0.04 6.85 6.41 3hwkG1 GLN 315 H 0.24 0.44 -0.34 -0.55 8.47 8.27 3hwkG1 GLN 315 HA 0.27 -0.00 0.32 -0.75 4.36 4.19 3hwkG1 GLN 315 HB2 0.15 0.07 0.13 -0.04 2.15 2.47 3hwkG1 GLN 315 HB3 0.11 0.07 0.18 -0.04 2.02 2.34 3hwkG1 GLN 315 HG2 0.09 -0.02 -0.18 -0.04 2.40 2.25 3hwkG1 GLN 315 HG3 0.12 -0.03 0.02 -0.04 2.39 2.45 3hwkG1 GLN 315 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 3hwkG1 GLN 315 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.69 3hwkG1 VAL 316 H 0.11 0.57 -0.02 -0.55 8.24 8.36 3hwkG1 VAL 316 HA 0.07 0.00 0.47 -0.75 4.13 3.91 3hwkG1 VAL 316 HB 0.08 0.09 0.20 -0.04 2.12 2.45 3hwkG1 VAL 316 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.91 3hwkG1 VAL 316 HG23 0.05 0.04 0.07 -0.04 0.95 1.06 3hwkG1 LEU 317 H 0.16 0.64 -0.19 -0.55 8.37 8.43 3hwkG1 LEU 317 HA 0.07 -0.01 0.26 -0.75 4.35 3.91 3hwkG1 LEU 317 HB2 0.26 0.25 0.10 -0.04 1.64 2.21 3hwkG1 LEU 317 HB3 0.38 0.03 -0.04 -0.04 1.64 1.97 3hwkG1 LEU 317 HG 0.10 -0.03 -0.03 -0.04 1.64 1.64 3hwkG1 LEU 317 HD13 0.16 -0.02 -0.04 -0.04 0.93 0.99 3hwkG1 LEU 317 HD23 0.30 -0.00 -0.08 -0.04 0.89 1.07 3hwkG1 ALA 318 H 0.17 0.58 -0.09 -0.55 8.40 8.52 3hwkG1 ALA 318 HA 0.21 0.04 0.42 -0.75 4.34 4.26 3hwkG1 ALA 318 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 3hwkG1 ALA 319 H 0.08 0.50 -0.19 -0.55 8.40 8.24 3hwkG1 ALA 319 HA 0.05 0.03 0.42 -0.75 4.34 4.09 3hwkG1 ALA 319 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 3hwkG1 GLU 320 H 0.02 0.62 -0.02 -0.55 8.60 8.67 3hwkG1 GLU 320 HA -0.01 0.02 0.56 -0.75 4.29 4.11 3hwkG1 GLU 320 HB2 -0.01 0.09 0.07 -0.04 2.09 2.20 3hwkG1 GLU 320 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 3hwkG1 GLU 320 HG2 0.04 0.34 0.13 -0.04 2.34 2.81 3hwkG1 GLU 320 HG3 0.04 -0.10 -0.01 -0.04 2.34 2.24 3hwkG1 MET 321 H -0.12 0.49 -0.27 -0.55 8.47 8.02 3hwkG1 MET 321 HA -0.19 0.02 0.56 -0.75 4.52 4.15 3hwkG1 MET 321 HB2 -0.43 0.14 0.14 -0.04 2.15 1.96 3hwkG1 MET 321 HB3 -0.40 0.07 -0.04 -0.04 2.03 1.61 3hwkG1 MET 321 HG2 -0.60 0.05 0.00 -0.04 2.63 2.04 3hwkG1 MET 321 HG3 -2.05 -0.04 -0.09 -0.04 2.56 0.34 3hwkG1 MET 321 HE3 -0.31 -0.00 -0.07 -0.04 2.10 1.67 3hwkG1 ALA 322 H -0.02 0.35 -0.27 -0.55 8.40 7.91 3hwkG1 ALA 322 HA 0.01 0.04 0.43 -0.75 4.34 4.07 3hwkG1 ALA 322 HB3 0.03 0.03 0.07 -0.04 1.41 1.51 3hwkG1 SER 323 H -0.01 0.31 -0.18 -0.55 8.46 8.04 3hwkG1 SER 323 HA 0.00 0.09 0.60 -0.75 4.49 4.43 3hwkG1 SER 323 HB2 -0.01 0.02 0.20 -0.04 3.95 4.11 3hwkG1 SER 323 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 3hwkG1 ALA 324 H -0.03 0.49 0.02 -0.55 8.40 8.33 3hwkG1 ALA 324 HA -0.02 0.03 0.35 -0.75 4.34 3.94 3hwkG1 ALA 324 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 3hwkG1 THR 325 H -0.04 0.22 -0.25 -0.55 8.28 7.66 3hwkG1 THR 325 HA -0.02 0.23 0.97 -0.75 4.39 4.81 3hwkG1 THR 325 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 3hwkG1 THR 325 HG23 -0.06 -0.00 -0.19 -0.04 1.22 0.92 3hwkG1 GLY 326 H -0.01 0.14 -0.02 -0.55 8.43 7.99 3hwkG1 GLY 326 HA2 0.02 0.11 0.41 -0.51 4.01 4.05 3hwkG1 GLY 326 HA3 0.02 0.05 0.46 -0.51 4.01 4.03 3hwkG1 ILE 327 H -0.00 0.06 -0.66 -0.55 8.25 7.10 3hwkG1 ILE 327 HA 0.05 0.04 0.50 -0.75 4.18 4.02 3hwkG1 ILE 327 HB 0.01 -0.02 -0.04 -0.04 1.89 1.80 3hwkG1 ILE 327 HG12 0.03 -0.02 -0.01 -0.04 1.49 1.45 3hwkG1 ILE 327 HG13 0.01 0.16 -0.08 -0.04 1.21 1.26 3hwkG1 ILE 327 HG23 0.14 0.00 -0.18 -0.04 0.93 0.85 3hwkG1 ILE 327 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 3hwkG1 LEU 328 H 0.09 0.08 0.13 -0.55 8.37 8.12 3hwkG1 LEU 328 HA 0.15 0.25 0.76 -0.75 4.35 4.75 3hwkG1 LEU 328 HB2 0.04 -0.18 0.03 -0.04 1.64 1.49 3hwkG1 LEU 328 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 3hwkG1 LEU 328 HG 0.07 0.17 -0.18 -0.04 1.64 1.66 3hwkG1 LEU 328 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.82 3hwkG1 LEU 328 HD23 0.07 0.01 -0.05 -0.04 0.89 0.87 3hwkG1 PRO 329 HA -0.78 0.23 0.71 -0.51 4.44 4.09 3hwkG1 PRO 329 HB2 -0.08 0.02 0.01 -0.04 2.28 2.19 3hwkG1 PRO 329 HB3 -0.69 0.06 0.12 -0.04 2.02 1.47 3hwkG1 PRO 329 HG2 0.01 -0.06 0.09 -0.04 2.03 2.03 3hwkG1 PRO 329 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 3hwkG1 PRO 329 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 3hwkG1 PRO 329 HD3 0.12 0.21 0.15 -0.04 3.65 4.10 3hwkG1 ASN 330 H -0.17 0.54 0.20 -0.55 8.53 8.55 3hwkG1 ASN 330 HA -0.02 0.08 0.82 -0.75 4.76 4.89 3hwkG1 ASN 330 HB2 0.22 -0.17 0.16 -0.04 2.88 3.05 3hwkG1 ASN 330 HB3 0.18 0.16 -0.02 -0.04 2.79 3.07 3hwkG1 ASN 330 HD21 0.09 -0.11 -0.18 -0.04 7.03 6.79 3hwkG1 ASN 330 HD22 0.13 0.70 -0.09 -0.04 7.74 8.43 3hwkG1 LEU 331 H 0.03 0.13 0.10 -0.55 8.37 8.10 3hwkG1 LEU 331 HA -0.09 0.08 0.15 -0.75 4.35 3.75 3hwkG1 LEU 331 HB2 -0.09 -0.07 0.06 -0.04 1.64 1.50 3hwkG1 LEU 331 HB3 -0.01 0.01 0.04 -0.04 1.64 1.65 3hwkG1 LEU 331 HG -0.49 0.02 -0.22 -0.04 1.64 0.91 3hwkG1 LEU 331 HD13 -0.29 -0.00 -0.08 -0.04 0.93 0.52 3hwkG1 LEU 331 HD23 -0.28 0.00 -0.16 -0.04 0.89 0.41 3hwkG1 ASP 332 H 0.07 0.06 -0.32 -0.55 8.40 7.66 3hwkG1 ASP 332 HA 0.02 0.06 0.27 -0.75 4.63 4.22 3hwkG1 ASP 332 HB2 0.12 0.01 -0.07 -0.04 2.71 2.73 3hwkG1 ASP 332 HB3 0.14 -0.01 -0.22 -0.04 2.70 2.57 3hwkG1 PHE 333 H 0.09 0.42 -0.27 -0.55 8.34 8.04 3hwkG1 PHE 333 HA -0.06 0.05 0.38 -0.75 4.62 4.24 3hwkG1 PHE 333 HB2 -0.38 0.09 0.26 -0.04 3.15 3.08 3hwkG1 PHE 333 HB3 -0.25 0.07 0.16 -0.04 3.06 3.00 3hwkG1 PHE 333 HD2 -0.37 -0.02 0.00 -0.04 7.28 6.85 3hwkG1 PHE 333 HE2 -0.48 0.03 -0.02 -0.04 7.38 6.88 3hwkG1 PHE 333 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 3hwkG1 PRO 334 HA -0.06 0.12 0.58 -0.51 4.44 4.57 3hwkG1 PRO 334 HB2 -0.15 0.06 -0.26 -0.04 2.28 1.88 3hwkG1 PRO 334 HB3 -0.10 0.01 -0.01 -0.04 2.02 1.87 3hwkG1 PRO 334 HG2 -0.11 0.11 -0.02 -0.04 2.03 1.97 3hwkG1 PRO 334 HG3 -0.00 -0.02 -0.05 -0.04 2.03 1.92 3hwkG1 PRO 334 HD2 0.05 0.13 -0.03 -0.04 3.68 3.79 3hwkG1 PRO 334 HD3 0.25 0.10 0.04 -0.04 3.65 3.99 3hwkG1 THR 335 H -0.16 0.30 -0.43 -0.55 8.28 7.43 3hwkG1 THR 335 HA -0.40 0.04 0.36 -0.75 4.39 3.64 3hwkG1 THR 335 HB -0.29 -0.01 0.04 -0.04 4.32 4.03 3hwkG1 THR 335 HG23 -1.00 -0.01 -0.13 -0.04 1.22 0.04 3hwkG1 GLY 336 H -0.14 0.52 -0.08 -0.55 8.43 8.18 3hwkG1 GLY 336 HA2 -0.07 -0.02 0.36 -0.51 4.01 3.77 3hwkG1 GLY 336 HA3 -0.02 0.12 0.33 -0.51 4.01 3.94 3hwkG1 PRO 337 HA -0.13 0.05 0.45 -0.51 4.44 4.30 3hwkG1 PRO 337 HB2 -0.02 0.01 -0.09 -0.04 2.28 2.15 3hwkG1 PRO 337 HB3 -0.16 0.00 0.05 -0.04 2.02 1.87 3hwkG1 PRO 337 HG2 -0.12 0.09 0.04 -0.04 2.03 2.00 3hwkG1 PRO 337 HG3 -0.10 0.04 0.03 -0.04 2.03 1.95 3hwkG1 PRO 337 HD2 -0.16 0.28 -0.04 -0.04 3.68 3.72 3hwkG1 PRO 337 HD3 -0.15 0.06 0.03 -0.04 3.65 3.55 3hwkG1 ALA 338 H -0.14 0.41 -0.34 -0.55 8.40 7.78 3hwkG1 ALA 338 HA -0.01 0.02 0.44 -0.75 4.34 4.04 3hwkG1 ALA 338 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 3hwkG1 TYR 339 H -0.14 0.65 -0.09 -0.55 8.29 8.16 3hwkG1 TYR 339 HA 0.13 0.00 0.36 -0.75 4.56 4.30 3hwkG1 TYR 339 HB2 -1.14 0.17 0.09 -0.04 3.06 2.14 3hwkG1 TYR 339 HB3 -0.64 -0.04 -0.11 -0.04 2.98 2.15 3hwkG1 TYR 339 HD2 -0.24 -0.06 -0.11 -0.04 7.15 6.70 3hwkG1 TYR 339 HE2 0.06 0.01 -0.07 -0.04 6.85 6.80 3hwkG1 TYR 340 H 0.16 0.40 -0.19 -0.55 8.29 8.12 3hwkG1 TYR 340 HA 0.33 0.17 0.43 -0.75 4.56 4.74 3hwkG1 TYR 340 HB2 0.18 0.00 0.09 -0.04 3.06 3.29 3hwkG1 TYR 340 HB3 -0.15 0.05 0.15 -0.04 2.98 2.99 3hwkG1 TYR 340 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.85 3hwkG1 TYR 340 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 3hwkG1 LEU 341 H 0.09 0.60 -0.15 -0.55 8.37 8.37 3hwkG1 LEU 341 HA -0.04 0.08 0.42 -0.75 4.35 4.06 3hwkG1 LEU 341 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 3hwkG1 LEU 341 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 3hwkG1 LEU 341 HG 0.17 0.09 0.04 -0.04 1.64 1.90 3hwkG1 LEU 341 HD13 0.14 -0.06 -0.10 -0.04 0.93 0.88 3hwkG1 LEU 341 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.07 3hwkG1 MET 342 H -0.06 0.35 -0.31 -0.55 8.47 7.90 3hwkG1 MET 342 HA -0.22 0.00 0.52 -0.75 4.52 4.06 3hwkG1 MET 342 HB2 -0.39 0.05 0.09 -0.04 2.15 1.86 3hwkG1 MET 342 HB3 -0.45 -0.07 0.05 -0.04 2.03 1.52 3hwkG1 MET 342 HG2 -0.01 -0.10 -0.01 -0.04 2.63 2.47 3hwkG1 MET 342 HG3 0.04 0.40 0.02 -0.04 2.56 2.98 3hwkG1 MET 342 HE3 0.22 -0.04 -0.31 -0.04 2.10 1.94 3hwkG1 GLY 343 H -0.24 0.33 -0.44 -0.55 8.43 7.53 3hwkG1 GLY 343 HA2 -0.29 0.04 0.20 -0.51 4.01 3.45 3hwkG1 GLY 343 HA3 -0.62 0.12 0.72 -0.51 4.01 3.72 3hwkG1 PHE 344 H -0.10 0.34 0.03 -0.55 8.34 8.05 3hwkG1 PHE 344 HA 0.20 0.09 0.45 -0.75 4.62 4.60 3hwkG1 PHE 344 HB2 0.39 -0.03 -0.16 -0.04 3.15 3.31 3hwkG1 PHE 344 HB3 0.28 -0.02 -0.10 -0.04 3.06 3.18 3hwkG1 PHE 344 HD2 -0.13 -0.02 -0.06 -0.04 7.28 7.02 3hwkG1 PHE 344 HE2 -0.32 -0.02 -0.09 -0.04 7.38 6.91 3hwkG1 PHE 344 HZ -0.52 -0.05 -0.09 -0.04 7.32 6.62 3hwkG1 ASP 345 H 0.24 0.15 0.13 -0.55 8.40 8.38 3hwkG1 ASP 345 HA 0.07 0.14 0.66 -0.75 4.63 4.74 3hwkG1 ASP 345 HB2 0.07 0.09 0.17 -0.04 2.71 3.00 3hwkG1 ASP 345 HB3 0.00 -0.20 -0.06 -0.04 2.70 2.39 3hwkG1 ILE 346 H -0.13 0.22 0.15 -0.55 8.25 7.94 3hwkG1 ILE 346 HA -1.99 0.10 0.18 -0.75 4.18 1.72 3hwkG1 ILE 346 HB -0.26 -0.00 0.12 -0.04 1.89 1.71 3hwkG1 ILE 346 HG12 -0.35 -0.00 0.01 -0.04 1.49 1.10 3hwkG1 ILE 346 HG13 0.00 0.07 0.08 -0.04 1.21 1.33 3hwkG1 ILE 346 HG23 -0.81 -0.01 -0.09 -0.04 0.93 -0.02 3hwkG1 ILE 346 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.63 3hwkG1 ALA 347 H -0.16 0.15 -0.14 -0.55 8.40 7.70 3hwkG1 ALA 347 HA -0.13 0.04 0.49 -0.75 4.34 3.99 3hwkG1 ALA 347 HB3 -0.16 0.03 0.08 -0.04 1.41 1.33 3hwkG1 SER 348 H -0.04 0.47 -0.38 -0.55 8.46 7.95 3hwkG1 SER 348 HA 0.04 0.07 0.73 -0.75 4.49 4.58 3hwkG1 SER 348 HB2 0.11 0.15 0.06 -0.04 3.95 4.23 3hwkG1 SER 348 HB3 0.06 -0.04 0.11 -0.04 3.93 4.02 3hwkG1 PHE 349 H 0.16 0.44 -0.35 -0.55 8.34 8.04 3hwkG1 PHE 349 HA 0.20 0.09 0.33 -0.75 4.62 4.49 3hwkG1 PHE 349 HB2 0.16 0.03 0.09 -0.04 3.15 3.38 3hwkG1 PHE 349 HB3 0.27 -0.11 -0.12 -0.04 3.06 3.06 3hwkG1 PHE 349 HD2 0.14 -0.06 -0.34 -0.04 7.28 6.98 3hwkG1 PHE 349 HE2 0.18 0.05 -0.33 -0.04 7.38 7.24 3hwkG1 PHE 349 HZ 0.29 0.03 -0.19 -0.04 7.32 7.41 3hwkG1 THR 350 H 0.27 0.20 -0.12 -0.55 8.28 8.08 3hwkG1 THR 350 HA 0.25 0.08 0.56 -0.75 4.39 4.53 3hwkG1 THR 350 HB 0.19 0.03 -0.04 -0.04 4.32 4.46 3hwkG1 THR 350 HG23 0.02 0.01 -0.24 -0.04 1.22 0.97 3hwkG1 PRO 351 HA 0.07 0.03 0.55 -0.51 4.44 4.58 3hwkG1 PRO 351 HB2 0.05 0.18 -0.04 -0.04 2.28 2.42 3hwkG1 PRO 351 HB3 0.05 0.03 0.01 -0.04 2.02 2.06 3hwkG1 PRO 351 HG2 0.07 0.08 -0.07 -0.04 2.03 2.06 3hwkG1 PRO 351 HG3 0.10 -0.02 -0.26 -0.04 2.03 1.82 3hwkG1 PRO 351 HD2 0.14 0.04 -0.30 -0.04 3.68 3.51 3hwkG1 PRO 351 HD3 0.19 0.04 -0.02 -0.04 3.65 3.81 3hwkG1 ILE 352 H 0.07 0.40 -0.47 -0.55 8.25 7.70 3hwkG1 ILE 352 HA -0.18 0.05 0.47 -0.75 4.18 3.77 3hwkG1 ILE 352 HB -0.13 0.12 0.09 -0.04 1.89 1.93 3hwkG1 ILE 352 HG12 -0.35 -0.04 -0.06 -0.04 1.49 1.00 3hwkG1 ILE 352 HG13 -0.13 0.10 -0.03 -0.04 1.21 1.11 3hwkG1 ILE 352 HG23 -0.36 -0.02 -0.11 -0.04 0.93 0.40 3hwkG1 ILE 352 HD13 -0.94 -0.01 -0.12 -0.04 0.88 -0.23 3hwkG1 PHE 353 H 0.21 0.39 -0.11 -0.55 8.34 8.28 3hwkG1 PHE 353 HA -0.31 0.01 0.46 -0.75 4.62 4.03 3hwkG1 PHE 353 HB2 -0.24 0.05 0.17 -0.04 3.15 3.09 3hwkG1 PHE 353 HB3 -0.20 0.14 0.18 -0.04 3.06 3.14 3hwkG1 PHE 353 HD2 -0.43 0.01 0.08 -0.04 7.28 6.89 3hwkG1 PHE 353 HE2 -0.20 0.07 -0.01 -0.04 7.38 7.20 3hwkG1 PHE 353 HZ -0.03 -0.05 -0.03 -0.04 7.32 7.16 3hwkG1 VAL 354 H 0.00 0.62 -0.19 -0.55 8.24 8.12 3hwkG1 VAL 354 HA -0.37 -0.08 0.26 -0.75 4.13 3.18 3hwkG1 VAL 354 HB 0.03 0.24 0.14 -0.04 2.12 2.48 3hwkG1 VAL 354 HG13 0.18 -0.02 -0.19 -0.04 0.97 0.90 3hwkG1 VAL 354 HG23 0.11 0.05 -0.02 -0.04 0.95 1.04 3hwkG1 MET 355 H -0.06 0.53 -0.23 -0.55 8.47 8.17 3hwkG1 MET 355 HA 0.01 0.00 0.36 -0.75 4.52 4.14 3hwkG1 MET 355 HB2 -0.17 0.23 0.12 -0.04 2.15 2.28 3hwkG1 MET 355 HB3 -0.08 -0.05 -0.05 -0.04 2.03 1.81 3hwkG1 MET 355 HG2 -0.09 -0.05 -0.17 -0.04 2.63 2.27 3hwkG1 MET 355 HG3 -0.09 0.05 -0.07 -0.04 2.56 2.40 3hwkG1 MET 355 HE3 -1.16 0.00 -0.04 -0.04 2.10 0.86 3hwkG1 SER 356 H -0.08 0.38 -0.36 -0.55 8.46 7.85 3hwkG1 SER 356 HA -0.12 0.08 0.70 -0.75 4.49 4.39 3hwkG1 SER 356 HB2 -0.21 -0.08 0.10 -0.04 3.95 3.72 3hwkG1 SER 356 HB3 0.02 0.08 0.13 -0.04 3.93 4.13 3hwkG1 ARG 357 H -0.19 0.63 0.08 -0.55 8.46 8.43 3hwkG1 ARG 357 HA -0.25 0.22 0.35 -0.75 4.34 3.91 3hwkG1 ARG 357 HB2 -0.17 0.12 0.06 -0.04 1.90 1.86 3hwkG1 ARG 357 HB3 -1.11 0.02 -0.02 -0.04 1.80 0.65 3hwkG1 ARG 357 HG2 -0.65 -0.09 -0.05 -0.04 1.67 0.84 3hwkG1 ARG 357 HG3 -2.49 -0.08 -0.06 -0.04 1.67 -1.00 3hwkG1 ARG 357 HD2 -0.06 -0.15 -0.01 -0.04 3.22 2.96 3hwkG1 ARG 357 HD3 -0.26 0.07 0.16 -0.04 3.22 3.15 3hwkG1 ILE 358 H -0.30 0.50 -0.53 -0.55 8.25 7.37 3hwkG1 ILE 358 HA 0.15 -0.07 0.42 -0.75 4.18 3.92 3hwkG1 ILE 358 HB 0.09 0.10 0.01 -0.04 1.89 2.04 3hwkG1 ILE 358 HG12 0.21 0.01 -0.19 -0.04 1.49 1.48 3hwkG1 ILE 358 HG13 0.29 -0.04 -0.06 -0.04 1.21 1.36 3hwkG1 ILE 358 HG23 0.13 0.06 -0.12 -0.04 0.93 0.96 3hwkG1 ILE 358 HD13 0.33 -0.03 -0.01 -0.04 0.88 1.13 3hwkG1 THR 359 H -0.05 0.56 -0.20 -0.55 8.28 8.04 3hwkG1 THR 359 HA -0.02 0.05 0.50 -0.75 4.39 4.16 3hwkG1 THR 359 HB -0.65 -0.04 0.03 -0.04 4.32 3.62 3hwkG1 THR 359 HG23 -0.51 0.01 0.07 -0.04 1.22 0.75 3hwkG1 GLY 360 H -0.12 0.50 0.13 -0.55 8.43 8.40 3hwkG1 GLY 360 HA2 0.05 -0.04 0.45 -0.51 4.01 3.97 3hwkG1 GLY 360 HA3 0.04 0.07 0.49 -0.51 4.01 4.10 3hwkG1 TRP 361 H 0.09 0.85 -0.06 -0.55 7.97 8.31 3hwkG1 TRP 361 HA 0.08 -0.06 0.30 -0.75 4.62 4.19 3hwkG1 TRP 361 HB2 0.07 0.11 0.11 -0.04 3.23 3.48 3hwkG1 TRP 361 HB3 0.04 -0.04 -0.10 -0.04 3.23 3.09 3hwkG1 TRP 361 HD1 0.01 -0.08 -0.08 -0.04 7.22 7.03 3hwkG1 TRP 361 HE1 -0.04 -0.21 -0.18 -0.04 10.20 9.73 3hwkG1 TRP 361 HE3 0.01 0.04 -0.08 -0.04 7.59 7.53 3hwkG1 TRP 361 HZ2 -0.27 -0.07 -0.17 -0.04 7.44 6.89 3hwkG1 TRP 361 HZ3 -0.02 0.04 -0.10 -0.04 7.13 7.00 3hwkG1 TRP 361 HH2 -0.14 -0.02 -0.18 -0.04 7.19 6.81 3hwkG1 THR 362 H 0.40 0.53 -0.21 -0.55 8.28 8.45 3hwkG1 THR 362 HA 0.19 -0.02 0.45 -0.75 4.39 4.25 3hwkG1 THR 362 HB 0.10 -0.07 0.07 -0.04 4.32 4.38 3hwkG1 THR 362 HG23 0.20 0.00 0.07 -0.04 1.22 1.44 3hwkG1 ALA 363 H 0.38 0.60 -0.10 -0.55 8.40 8.74 3hwkG1 ALA 363 HA 0.28 0.05 0.52 -0.75 4.34 4.44 3hwkG1 ALA 363 HB3 0.13 0.03 0.05 -0.04 1.41 1.58 3hwkG1 HIS 364 H 0.33 0.61 -0.15 -0.55 8.41 8.65 3hwkG1 HIS 364 HA 0.11 -0.02 0.49 -0.75 4.63 4.46 3hwkG1 HIS 364 HB2 0.15 0.16 0.16 -0.04 3.26 3.69 3hwkG1 HIS 364 HB3 0.03 -0.02 -0.05 -0.04 3.20 3.12 3hwkG1 HIS 364 HD2 0.16 0.28 0.03 -0.04 6.97 7.40 3hwkG1 HIS 364 HE1 0.54 -0.07 -0.08 -0.04 7.75 8.09 3hwkG1 ILE 365 H 0.18 0.62 0.01 -0.55 8.25 8.51 3hwkG1 ILE 365 HA 0.03 0.03 0.40 -0.75 4.18 3.89 3hwkG1 ILE 365 HB 0.06 0.05 0.18 -0.04 1.89 2.15 3hwkG1 ILE 365 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.38 3hwkG1 ILE 365 HG13 0.05 0.12 -0.01 -0.04 1.21 1.33 3hwkG1 ILE 365 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3hwkG1 ILE 365 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.65 3hwkG1 MET 366 H 0.06 0.64 -0.21 -0.55 8.47 8.41 3hwkG1 MET 366 HA -0.01 0.00 0.44 -0.75 4.52 4.20 3hwkG1 MET 366 HB2 0.02 0.16 0.17 -0.04 2.15 2.46 3hwkG1 MET 366 HB3 -0.02 -0.03 0.05 -0.04 2.03 1.98 3hwkG1 MET 366 HG2 -0.07 -0.07 0.02 -0.04 2.63 2.47 3hwkG1 MET 366 HG3 -0.05 0.07 0.03 -0.04 2.56 2.58 3hwkG1 MET 366 HE3 -0.35 0.00 -0.15 -0.04 2.10 1.56 3hwkG1 GLU 367 H 0.03 0.36 -0.24 -0.55 8.60 8.21 3hwkG1 GLU 367 HA 0.02 0.02 0.44 -0.75 4.29 4.02 3hwkG1 GLU 367 HB2 -0.01 0.16 0.22 -0.04 2.09 2.42 3hwkG1 GLU 367 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 3hwkG1 GLU 367 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 3hwkG1 GLU 367 HG3 0.01 0.02 0.07 -0.04 2.34 2.39 3hwkG1 GLN 368 H 0.04 0.66 -0.04 -0.55 8.47 8.59 3hwkG1 GLN 368 HA 0.03 0.06 0.35 -0.75 4.36 4.05 3hwkG1 GLN 368 HB2 0.01 -0.04 0.12 -0.04 2.15 2.19 3hwkG1 GLN 368 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 3hwkG1 GLN 368 HG2 -0.04 0.01 0.02 -0.04 2.40 2.36 3hwkG1 GLN 368 HG3 -0.01 0.01 -0.23 -0.04 2.39 2.12 3hwkG1 GLN 368 HE21 0.02 0.03 0.09 -0.04 6.97 7.07 3hwkG1 GLN 368 HE22 -0.00 -0.05 0.05 -0.04 7.69 7.65 3hwkG1 ALA 369 H 0.01 0.41 -0.33 -0.55 8.40 7.94 3hwkG1 ALA 369 HA -0.01 0.04 0.25 -0.75 4.34 3.87 3hwkG1 ALA 369 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 3hwkG1 THR 370 H 0.01 0.40 -0.25 -0.55 8.28 7.88 3hwkG1 THR 370 HA -0.00 0.04 0.54 -0.75 4.39 4.21 3hwkG1 THR 370 HB 0.00 -0.08 0.10 -0.04 4.32 4.30 3hwkG1 THR 370 HG23 -0.01 0.00 0.04 -0.04 1.22 1.22 3hwkG1 ALA 371 H 0.02 0.45 -0.28 -0.55 8.40 8.04 3hwkG1 ALA 371 HA 0.01 0.08 0.70 -0.75 4.34 4.39 3hwkG1 ALA 371 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 3hwkG1 ASN 372 H 0.01 0.12 -0.08 -0.55 8.53 8.04 3hwkG1 ASN 372 HA 0.02 0.17 0.78 -0.75 4.76 4.97 3hwkG1 ASN 372 HB2 0.00 0.18 0.04 -0.04 2.88 3.07 3hwkG1 ASN 372 HB3 0.00 -0.09 0.05 -0.04 2.79 2.71 3hwkG1 ASN 372 HD21 -0.01 0.36 -0.10 -0.04 7.03 7.23 3hwkG1 ASN 372 HD22 -0.01 -0.08 -0.14 -0.04 7.74 7.47 3hwkG1 ALA 373 H 0.02 0.28 0.24 -0.55 8.40 8.39 3hwkG1 ALA 373 HA 0.01 0.06 0.47 -0.75 4.34 4.13 3hwkG1 ALA 373 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 3hwkG1 LEU 374 H 0.00 0.08 0.12 -0.55 8.37 8.02 3hwkG1 LEU 374 HA -0.02 0.13 0.41 -0.75 4.35 4.12 3hwkG1 LEU 374 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 3hwkG1 LEU 374 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.65 3hwkG1 LEU 374 HG -0.01 0.01 -0.39 -0.04 1.64 1.20 3hwkG1 LEU 374 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.76 3hwkG1 LEU 374 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 3hwkG1 ILE 375 H -0.03 0.15 0.14 -0.55 8.25 7.97 3hwkG1 ILE 375 HA 0.02 0.13 0.77 -0.75 4.18 4.35 3hwkG1 ILE 375 HB -0.09 -0.03 0.22 -0.04 1.89 1.95 3hwkG1 ILE 375 HG12 0.06 0.04 -0.04 -0.04 1.49 1.50 3hwkG1 ILE 375 HG13 -0.01 0.15 0.04 -0.04 1.21 1.35 3hwkG1 ILE 375 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 3hwkG1 ILE 375 HD13 -0.03 -0.02 -0.14 -0.04 0.88 0.66 3hwkG1 ARG 376 H 0.02 0.29 -0.02 -0.55 8.46 8.19 3hwkG1 ARG 376 HA 0.00 0.12 0.76 -0.75 4.34 4.47 3hwkG1 ARG 376 HB2 -0.01 0.02 -0.23 -0.04 1.90 1.64 3hwkG1 ARG 376 HB3 0.00 0.01 -0.09 -0.04 1.80 1.68 3hwkG1 ARG 376 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.54 3hwkG1 ARG 376 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 3hwkG1 ARG 376 HD2 0.01 0.24 -0.23 -0.04 3.22 3.19 3hwkG1 ARG 376 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 3hwkG1 PRO 377 HA 0.03 0.14 0.55 -0.51 4.44 4.64 3hwkG1 PRO 377 HB2 0.04 0.01 0.15 -0.04 2.28 2.43 3hwkG1 PRO 377 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 3hwkG1 PRO 377 HG2 0.03 0.03 -0.10 -0.04 2.03 1.95 3hwkG1 PRO 377 HG3 0.06 0.02 -0.02 -0.04 2.03 2.04 3hwkG1 PRO 377 HD2 0.01 0.10 0.09 -0.04 3.68 3.84 3hwkG1 PRO 377 HD3 0.02 0.18 -0.08 -0.04 3.65 3.72 3hwkG1 LEU 378 H 0.03 0.16 0.18 -0.55 8.37 8.19 3hwkG1 LEU 378 HA 0.02 0.21 0.91 -0.75 4.35 4.74 3hwkG1 LEU 378 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.60 3hwkG1 LEU 378 HB3 0.02 0.04 0.02 -0.04 1.64 1.68 3hwkG1 LEU 378 HG 0.02 -0.02 -0.14 -0.04 1.64 1.45 3hwkG1 LEU 378 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 3hwkG1 LEU 378 HD23 0.01 0.06 -0.09 -0.04 0.89 0.83 3hwkG1 SER 379 H 0.03 0.21 0.15 -0.55 8.46 8.30 3hwkG1 SER 379 HA 0.03 0.14 0.93 -0.75 4.49 4.85 3hwkG1 SER 379 HB2 0.06 0.11 -0.07 -0.04 3.95 4.01 3hwkG1 SER 379 HB3 0.04 0.02 -0.05 -0.04 3.93 3.89 3hwkG1 ALA 380 H 0.03 0.13 0.11 -0.55 8.40 8.13 3hwkG1 ALA 380 HA 0.06 0.13 0.77 -0.75 4.34 4.54 3hwkG1 ALA 380 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 3hwkG1 TYR 381 H 0.15 0.17 0.11 -0.55 8.29 8.17 3hwkG1 TYR 381 HA -0.00 0.12 0.77 -0.75 4.56 4.69 3hwkG1 TYR 381 HB2 0.00 0.04 -0.01 -0.04 3.06 3.06 3hwkG1 TYR 381 HB3 0.00 0.03 0.07 -0.04 2.98 3.04 3hwkG1 TYR 381 HD2 0.00 0.05 -0.10 -0.04 7.15 7.07 3hwkG1 TYR 381 HE2 0.02 0.13 -0.23 -0.04 6.85 6.72 3hwkG1 CYS 382 H -0.60 0.08 0.13 -0.55 8.50 7.56 3hwkG1 CYS 382 HA -0.20 0.18 0.58 -0.75 4.58 4.38 3hwkG1 CYS 382 HB2 -0.13 0.01 0.17 -0.04 2.97 2.98 3hwkG1 CYS 382 HB3 -0.10 0.05 -0.19 -0.04 2.97 2.68 3hwkG1 GLY 383 H -1.91 0.00 0.02 -0.55 8.43 5.99 3hwkG1 GLY 383 HA2 -0.34 0.19 0.73 -0.51 4.01 4.08 3hwkG1 GLY 383 HA3 -0.45 -0.02 0.37 -0.51 4.01 3.40 3hwkG1 HIS 384 H 0.07 0.07 0.11 -0.55 8.41 8.12 3hwkG1 HIS 384 HA 0.04 0.05 0.43 -0.75 4.63 4.40 3hwkG1 HIS 384 HB2 0.09 -0.05 0.09 -0.04 3.26 3.34 3hwkG1 HIS 384 HB3 0.06 0.17 -0.02 -0.04 3.20 3.36 3hwkG1 HIS 384 HD2 0.02 -0.02 0.04 -0.04 6.97 6.97 3hwkG1 HIS 384 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 3hwkG1 GLU 385 H 0.16 0.08 0.14 -0.55 8.60 8.43 3hwkG1 GLU 385 HA 0.15 0.07 0.57 -0.75 4.29 4.33 3hwkG1 GLN 386 H 0.03 0.08 0.11 -0.55 8.47 8.14 3hwkG1 GLN 386 HA 0.02 0.01 0.36 -0.75 4.36 3.99 3hwkG1 GLN 386 HB2 -0.02 -0.00 0.13 -0.04 2.15 2.22 3hwkG1 GLN 386 HB3 0.00 -0.04 0.14 -0.04 2.02 2.09 3hwkG1 GLN 386 HG2 -0.00 -0.01 -0.26 -0.04 2.40 2.09 3hwkG1 GLN 386 HG3 -0.01 0.06 -0.02 -0.04 2.39 2.39 3hwkG1 GLN 386 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3hwkG1 GLN 386 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.63 3hwkG1 ARG 387 H 0.01 0.12 0.20 -0.55 8.46 8.24 3hwkG1 ARG 387 HA 0.00 0.17 0.86 -0.75 4.34 4.62 3hwkG1 ARG 387 HB2 -0.02 -0.05 0.12 -0.04 1.90 1.91 3hwkG1 ARG 387 HB3 0.00 0.07 -0.06 -0.04 1.80 1.78 3hwkG1 ARG 387 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 3hwkG1 ARG 387 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.41 3hwkG1 ARG 387 HD2 -0.11 0.02 -0.03 -0.04 3.22 3.05 3hwkG1 ARG 387 HD3 -0.14 -0.00 -0.02 -0.04 3.22 3.02 3hwkG1 VAL 388 H -0.01 0.16 0.14 -0.55 8.24 7.98 3hwkG1 VAL 388 HA -0.01 0.13 0.71 -0.75 4.13 4.20 3hwkG1 VAL 388 HB -0.01 0.00 -0.02 -0.04 2.12 2.05 3hwkG1 VAL 388 HG13 -0.01 0.04 -0.02 -0.04 0.97 0.95 3hwkG1 VAL 388 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.85 3hwkG1 LEU 389 H -0.01 0.12 0.14 -0.55 8.37 8.07 3hwkG1 LEU 389 HA -0.02 0.08 0.51 -0.75 4.35 4.17 3hwkG1 LEU 389 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.71 3hwkG1 LEU 389 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 3hwkG1 LEU 389 HG -0.01 0.07 -0.06 -0.04 1.64 1.60 3hwkG1 LEU 389 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 3hwkG1 LEU 389 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 3hwkG1 PRO 390 HA -0.01 0.14 0.36 -0.51 4.44 4.42 3hwkG1 PRO 390 HB2 -0.01 0.01 0.08 -0.04 2.28 2.32 3hwkG1 PRO 390 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 3hwkG1 PRO 390 HG2 -0.02 0.01 0.07 -0.04 2.03 2.06 3hwkG1 PRO 390 HG3 -0.02 0.08 0.06 -0.04 2.03 2.12 3hwkG1 PRO 390 HD2 -0.02 0.06 0.17 -0.04 3.68 3.85 3hwkG1 PRO 390 HD3 -0.02 0.26 0.32 -0.04 3.65 4.17