============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 2 0.840 47.185 13.908 94.180 -99.200 -91.000 HIS 20 0.900 26.651 49.963 95.497 -99.200 -91.000 HIS 21 0.900 23.125 54.868 99.480 -99.200 -91.000 HIS 37 0.900 15.354 29.058 114.896 -99.200 -91.000 TYR 51 0.840 34.288 40.913 94.231 -99.200 -91.000 PHE 66 1.000 39.467 20.410 118.320 -99.200 -91.000 HIS 74 0.900 49.201 4.527 131.531 -99.200 -91.000 TYR 82 0.840 66.950 -6.807 136.929 -99.200 -91.000 TYR 85 0.840 62.995 -10.323 136.742 -99.200 -91.000 PHE 92 1.000 51.935 -8.078 136.287 -99.200 -91.000 TRP 95 1.040 46.116 3.369 132.258 -99.200 -91.000 TRP6 95 1.020 45.549 3.630 129.986 -99.200 -91.000 PHE 109 1.000 38.955 12.341 121.627 -99.200 -91.000 PHE 112 1.000 33.210 17.136 118.918 -99.200 -91.000 TYR 114 0.840 25.549 10.292 121.994 -99.200 -91.000 PHE 117 1.000 37.914 7.969 118.777 -99.200 -91.000 HIS 136 0.900 68.120 -7.509 122.907 -99.200 -91.000 TYR 141 0.840 55.367 -2.076 125.264 -99.200 -91.000 TYR 143 0.840 43.216 -4.568 123.892 -99.200 -91.000 PHE 157 1.000 47.318 -19.534 131.966 -99.200 -91.000 TRP 159 1.040 52.624 -12.193 131.063 -99.200 -91.000 TRP6 159 1.020 52.492 -9.896 130.493 -99.200 -91.000 PHE 168 1.000 56.851 -10.336 122.237 -99.200 -91.000 TRP 169 1.040 60.575 -0.444 121.413 -99.200 -91.000 TRP6 169 1.020 62.303 -0.340 122.997 -99.200 -91.000 HIS 171 0.900 68.819 -0.161 123.917 -99.200 -91.000 PHE 175 1.000 60.323 6.382 118.639 -99.200 -91.000 PHE 178 1.000 49.003 -1.274 119.153 -99.200 -91.000 PHE 182 1.000 32.893 1.746 117.338 -99.200 -91.000 TYR 189 0.840 35.281 4.044 121.075 -99.200 -91.000 TYR 190 0.840 26.498 5.661 125.307 -99.200 -91.000 PHE 192 1.000 30.520 14.400 128.358 -99.200 -91.000 TYR 193 0.840 25.064 5.364 130.070 -99.200 -91.000 TYR 196 0.840 22.642 6.600 137.982 -99.200 -91.000 TYR 205 0.840 25.361 9.683 136.712 -99.200 -91.000 HIS 234 0.900 56.055 9.494 128.131 -99.200 -91.000 TYR 236 0.840 52.791 11.015 122.955 -99.200 -91.000 HIS 237 0.900 43.597 7.459 120.748 -99.200 -91.000 HIS 241 0.900 40.472 5.662 109.345 -99.200 -91.000 TRP 245 1.040 26.381 11.429 115.115 -99.200 -91.000 TRP6 245 1.020 28.230 10.012 114.915 -99.200 -91.000 TYR 255 0.840 38.875 17.384 132.619 -99.200 -91.000 HIS 257 0.900 37.648 11.601 142.657 -99.200 -91.000 HIS 259 0.900 36.231 6.008 134.160 -99.200 -91.000 TYR 263 0.840 31.381 21.982 140.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hwf11 ASN 5 HA 0.03 0.04 0.14 -0.75 4.76 4.22 2hwf11 ASN 5 HB2 0.08 -0.02 0.07 -0.04 2.88 2.97 2hwf11 ASN 5 HB3 0.09 0.03 -0.14 -0.04 2.79 2.73 2hwf11 ASN 5 HD21 0.01 0.04 0.00 -0.04 7.03 7.05 2hwf11 ASN 5 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2hwf11 TYR 6 H 0.25 0.18 0.06 -0.55 8.29 8.23 2hwf11 TYR 6 HA -0.00 0.12 0.32 -0.75 4.56 4.24 2hwf11 TYR 6 HB2 -0.00 0.04 0.16 -0.04 3.06 3.22 2hwf11 TYR 6 HB3 -0.00 0.01 0.02 -0.04 2.98 2.98 2hwf11 TYR 6 HD2 0.00 -0.02 -0.00 -0.04 7.15 7.08 2hwf11 TYR 6 HE2 0.00 0.02 -0.02 -0.04 6.85 6.82 2hwf11 ILE 7 H 0.17 0.19 -0.02 -0.55 8.25 8.04 2hwf11 ILE 7 HA 0.05 0.08 0.38 -0.75 4.18 3.93 2hwf11 ILE 7 HB 0.04 0.04 0.03 -0.04 1.89 1.97 2hwf11 ILE 7 HG12 0.09 0.01 0.07 -0.04 1.49 1.62 2hwf11 ILE 7 HG13 0.05 0.08 0.04 -0.04 1.21 1.33 2hwf11 ILE 7 HG23 0.03 0.03 -0.02 -0.04 0.93 0.93 2hwf11 ILE 7 HD13 0.15 -0.03 0.04 -0.04 0.88 1.01 2hwf11 ASP 8 H 0.03 0.16 -0.38 -0.55 8.40 7.66 2hwf11 ASP 8 HA -0.00 0.06 0.25 -0.75 4.63 4.18 2hwf11 ASP 8 HB2 0.02 0.09 -0.04 -0.04 2.71 2.74 2hwf11 ASP 8 HB3 0.00 -0.01 -0.14 -0.04 2.70 2.51 2hwf11 GLU 9 H -0.03 0.74 -0.25 -0.55 8.60 8.51 2hwf11 GLU 9 HA -0.05 -0.05 0.76 -0.75 4.29 4.20 2hwf11 GLU 9 HB2 -0.05 0.05 0.03 -0.04 2.09 2.07 2hwf11 GLU 9 HB3 -0.18 0.02 0.06 -0.04 1.99 1.85 2hwf11 GLU 9 HG2 -0.16 -0.01 -0.05 -0.04 2.34 2.08 2hwf11 GLU 9 HG3 -0.08 -0.05 0.16 -0.04 2.34 2.33 2hwf11 VAL 10 H -0.07 0.39 0.14 -0.55 8.24 8.15 2hwf11 VAL 10 HA -0.11 0.10 0.67 -0.75 4.13 4.04 2hwf11 VAL 10 HB -0.06 -0.04 -0.14 -0.04 2.12 1.83 2hwf11 VAL 10 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 2hwf11 VAL 10 HG23 -0.54 -0.01 -0.15 -0.04 0.95 0.21 2hwf11 LEU 11 H -0.03 0.44 0.18 -0.55 8.37 8.41 2hwf11 LEU 11 HA -0.01 0.12 0.66 -0.75 4.35 4.37 2hwf11 LEU 11 HB2 -0.00 0.26 0.00 -0.04 1.64 1.86 2hwf11 LEU 11 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 2hwf11 LEU 11 HG 0.01 -0.07 -0.03 -0.04 1.64 1.51 2hwf11 LEU 11 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 2hwf11 LEU 11 HD23 0.02 -0.15 -0.07 -0.04 0.89 0.65 2hwf11 ASN 12 H -0.03 -0.09 -0.53 -0.55 8.53 7.33 2hwf11 ASN 12 HA -0.03 0.01 0.28 -0.75 4.76 4.27 2hwf11 ASN 12 HB2 -0.02 0.09 0.16 -0.04 2.88 3.08 2hwf11 ASN 12 HB3 -0.02 -0.13 0.05 -0.04 2.79 2.65 2hwf11 ASN 12 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.96 2hwf11 ASN 12 HD22 -0.03 -0.10 -0.02 -0.04 7.74 7.55 2hwf11 GLU 13 H -0.02 0.98 0.24 -0.55 8.60 9.26 2hwf11 GLU 13 HA -0.01 0.08 0.47 -0.75 4.29 4.07 2hwf11 GLU 13 HB2 -0.01 -0.05 -0.10 -0.04 2.09 1.90 2hwf11 GLU 13 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.04 2hwf11 GLU 13 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 2hwf11 GLU 13 HG3 -0.01 0.28 -0.32 -0.04 2.34 2.25 2hwf11 VAL 14 H -0.02 0.05 0.06 -0.55 8.24 7.78 2hwf11 VAL 14 HA -0.01 0.12 0.52 -0.75 4.13 4.01 2hwf11 VAL 14 HB -0.02 -0.09 0.15 -0.04 2.12 2.12 2hwf11 VAL 14 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 2hwf11 VAL 14 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 2hwf11 LEU 15 H -0.02 0.02 -0.08 -0.55 8.37 7.75 2hwf11 LEU 15 HA -0.01 0.20 0.62 -0.75 4.35 4.41 2hwf11 LEU 15 HB2 -0.02 -0.17 -0.08 -0.04 1.64 1.33 2hwf11 LEU 15 HB3 -0.02 0.07 -0.00 -0.04 1.64 1.65 2hwf11 LEU 15 HG -0.02 0.10 -0.04 -0.04 1.64 1.64 2hwf11 LEU 15 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.80 2hwf11 LEU 15 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2hwf11 VAL 16 H -0.01 0.28 0.05 -0.55 8.24 8.00 2hwf11 VAL 16 HA -0.01 0.21 0.93 -0.75 4.13 4.50 2hwf11 VAL 16 HB -0.01 0.00 -0.21 -0.04 2.12 1.86 2hwf11 VAL 16 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 2hwf11 VAL 16 HG23 -0.01 0.07 -0.06 -0.04 0.95 0.90 2hwf11 VAL 17 H -0.02 0.38 0.28 -0.55 8.24 8.33 2hwf11 VAL 17 HA -0.01 0.10 0.65 -0.75 4.13 4.12 2hwf11 VAL 17 HB -0.01 -0.00 0.07 -0.04 2.12 2.13 2hwf11 VAL 17 HG13 -0.02 0.07 0.07 -0.04 0.97 1.05 2hwf11 VAL 17 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.82 2hwf11 PRO 18 HA -0.00 0.04 0.35 -0.51 4.44 4.32 2hwf11 PRO 18 HB2 0.00 0.17 -0.03 -0.04 2.28 2.38 2hwf11 PRO 18 HB3 0.00 0.00 0.14 -0.04 2.02 2.12 2hwf11 PRO 18 HG2 -0.00 0.01 0.01 -0.04 2.03 2.00 2hwf11 PRO 18 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2hwf11 PRO 18 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2hwf11 PRO 18 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 2hwf11 ASN 19 H 0.01 0.09 0.20 -0.55 8.53 8.27 2hwf11 ASN 19 HA -0.03 0.21 0.91 -0.75 4.76 5.09 2hwf11 ASN 19 HB2 -0.06 0.02 0.03 -0.04 2.88 2.82 2hwf11 ASN 19 HB3 -0.10 0.11 0.53 -0.04 2.79 3.28 2hwf11 ASN 19 HD21 -0.02 0.11 -0.03 -0.04 7.03 7.05 2hwf11 ASN 19 HD22 -0.03 0.16 -0.35 -0.04 7.74 7.47 2hwf11 ILE 20 H -0.04 0.44 0.26 -0.55 8.25 8.37 2hwf11 ILE 20 HA 0.02 0.05 0.69 -0.75 4.18 4.19 2hwf11 ILE 20 HB -0.00 -0.08 0.20 -0.04 1.89 1.96 2hwf11 ILE 20 HG12 -0.03 0.03 0.10 -0.04 1.49 1.55 2hwf11 ILE 20 HG13 -0.01 0.01 0.03 -0.04 1.21 1.19 2hwf11 ILE 20 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 2hwf11 ILE 20 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 2hwf11 LYS 21 H 0.07 0.13 0.10 -0.55 8.42 8.17 2hwf11 LYS 21 HA 0.33 0.06 0.39 -0.75 4.32 4.34 2hwf11 LYS 21 HB2 0.05 0.01 -0.06 -0.04 1.87 1.82 2hwf11 LYS 21 HB3 0.05 -0.01 0.18 -0.04 1.79 1.97 2hwf11 LYS 21 HG2 0.10 -0.00 0.01 -0.04 1.46 1.53 2hwf11 LYS 21 HG3 0.06 0.01 0.07 -0.04 1.46 1.56 2hwf11 LYS 21 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2hwf11 LYS 21 HD3 0.03 0.06 0.03 -0.04 1.68 1.76 2hwf11 LYS 21 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2hwf11 LYS 21 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2hwf11 GLU 22 H 0.03 0.05 0.17 -0.55 8.60 8.30 2hwf11 GLU 22 HA 0.02 0.24 0.62 -0.75 4.29 4.41 2hwf11 GLU 22 HB2 -0.03 0.01 0.15 -0.04 2.09 2.17 2hwf11 GLU 22 HB3 -0.02 -0.14 0.02 -0.04 1.99 1.81 2hwf11 GLU 22 HG2 -0.25 0.12 -0.04 -0.04 2.34 2.13 2hwf11 GLU 22 HG3 -0.09 0.10 0.18 -0.04 2.34 2.50 2hwf11 SER 23 H -0.10 0.40 0.09 -0.55 8.46 8.31 2hwf11 SER 23 HA 0.02 0.15 0.92 -0.75 4.49 4.83 2hwf11 SER 23 HB2 -0.01 0.22 0.26 -0.04 3.95 4.39 2hwf11 SER 23 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 2hwf11 HIS 24 H 0.05 0.27 0.24 -0.55 8.41 8.42 2hwf11 HIS 24 HA -0.03 0.14 0.74 -0.75 4.63 4.72 2hwf11 HIS 24 HB2 -0.12 0.02 0.06 -0.04 3.26 3.18 2hwf11 HIS 24 HB3 -0.23 -0.10 0.20 -0.04 3.20 3.02 2hwf11 HIS 24 HD2 -0.05 -0.02 -0.32 -0.04 6.97 6.53 2hwf11 HIS 24 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.63 2hwf11 HIS 25 H -0.21 0.05 0.15 -0.55 8.41 7.85 2hwf11 HIS 25 HA 0.03 0.22 0.57 -0.75 4.63 4.69 2hwf11 HIS 25 HB2 0.02 -0.00 -0.02 -0.04 3.26 3.22 2hwf11 HIS 25 HB3 0.02 0.02 0.06 -0.04 3.20 3.26 2hwf11 HIS 25 HD2 0.02 -0.04 -0.21 -0.04 6.97 6.70 2hwf11 HIS 25 HE1 0.04 0.01 0.02 -0.04 7.75 7.77 2hwf11 THR 26 H 0.13 0.25 0.12 -0.55 8.28 8.23 2hwf11 THR 26 HA 0.08 0.08 0.88 -0.75 4.39 4.67 2hwf11 THR 26 HB 0.03 0.00 0.04 -0.04 4.32 4.35 2hwf11 THR 26 HG23 0.04 0.06 -0.16 -0.04 1.22 1.12 2hwf11 THR 27 H 0.08 0.20 0.01 -0.55 8.28 8.03 2hwf11 THR 27 HA 0.04 0.16 0.59 -0.75 4.39 4.42 2hwf11 THR 27 HB 0.07 0.00 0.12 -0.04 4.32 4.47 2hwf11 THR 27 HG23 0.02 0.00 0.07 -0.04 1.22 1.28 2hwf11 SER 28 H 0.03 0.26 -0.43 -0.55 8.46 7.78 2hwf11 SER 28 HA 0.02 0.18 1.07 -0.75 4.49 5.01 2hwf11 SER 28 HB2 0.02 0.08 -0.04 -0.04 3.95 3.97 2hwf11 SER 28 HB3 0.01 -0.05 -0.13 -0.04 3.93 3.73 2hwf11 ASN 29 H 0.01 0.11 0.12 -0.55 8.53 8.22 2hwf11 ASN 29 HA 0.01 0.05 0.30 -0.75 4.76 4.36 2hwf11 ASN 29 HB2 0.01 -0.00 0.17 -0.04 2.88 3.02 2hwf11 ASN 29 HB3 0.01 -0.14 0.15 -0.04 2.79 2.76 2hwf11 ASN 29 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2hwf11 ASN 29 HD22 0.01 -0.01 -0.12 -0.04 7.74 7.58 2hwf11 SER 30 H 0.01 0.03 -0.01 -0.55 8.46 7.94 2hwf11 SER 30 HA 0.01 -0.03 0.52 -0.75 4.49 4.24 2hwf11 SER 30 HB2 0.01 -0.02 0.08 -0.04 3.95 3.97 2hwf11 SER 30 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 2hwf11 ALA 31 H 0.01 0.13 0.25 -0.55 8.40 8.24 2hwf11 ALA 31 HA 0.01 0.20 0.79 -0.75 4.34 4.59 2hwf11 ALA 31 HB3 0.01 0.02 0.18 -0.04 1.41 1.57 2hwf11 PRO 32 HA 0.01 0.12 0.42 -0.51 4.44 4.48 2hwf11 PRO 32 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 2hwf11 PRO 32 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2hwf11 PRO 32 HG2 0.01 0.00 0.03 -0.04 2.03 2.04 2hwf11 PRO 32 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2hwf11 PRO 32 HD2 0.01 0.14 0.37 -0.04 3.68 4.17 2hwf11 PRO 32 HD3 0.01 0.32 0.05 -0.04 3.65 4.00 2hwf11 LEU 33 H 0.01 0.14 -0.23 -0.55 8.37 7.74 2hwf11 LEU 33 HA 0.01 0.08 0.44 -0.75 4.35 4.13 2hwf11 LEU 33 HB2 0.01 0.01 0.06 -0.04 1.64 1.69 2hwf11 LEU 33 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 2hwf11 LEU 33 HG 0.01 -0.01 0.02 -0.04 1.64 1.61 2hwf11 LEU 33 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 2hwf11 LEU 33 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2hwf11 LEU 34 H 0.01 0.27 -0.64 -0.55 8.37 7.46 2hwf11 LEU 34 HA 0.01 0.10 0.80 -0.75 4.35 4.50 2hwf11 LEU 34 HB2 0.01 0.18 0.16 -0.04 1.64 1.94 2hwf11 LEU 34 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2hwf11 LEU 34 HG 0.01 -0.07 -0.26 -0.04 1.64 1.28 2hwf11 LEU 34 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2hwf11 LEU 34 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2hwf11 ASP 35 H 0.01 0.31 0.20 -0.55 8.40 8.37 2hwf11 ASP 35 HA 0.02 0.14 0.64 -0.75 4.63 4.67 2hwf11 ASP 35 HB2 0.02 0.16 -0.11 -0.04 2.71 2.74 2hwf11 ASP 35 HB3 0.02 -0.01 -0.12 -0.04 2.70 2.54 2hwf11 ALA 36 H 0.03 0.21 0.04 -0.55 8.40 8.13 2hwf11 ALA 36 HA 0.01 0.20 0.96 -0.75 4.34 4.76 2hwf11 ALA 36 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2hwf11 ALA 37 H 0.01 0.32 -0.01 -0.55 8.40 8.17 2hwf11 ALA 37 HA 0.02 0.16 0.25 -0.75 4.34 4.01 2hwf11 ALA 37 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 2hwf11 GLU 38 H -0.00 0.05 -1.03 -0.55 8.60 7.07 2hwf11 GLU 38 HA -0.02 0.15 0.51 -0.75 4.29 4.18 2hwf11 GLU 38 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.02 2hwf11 GLU 38 HB3 -0.02 0.04 0.00 -0.04 1.99 1.98 2hwf11 GLU 38 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2hwf11 GLU 38 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.19 2hwf11 THR 39 H -0.03 0.52 0.07 -0.55 8.28 8.29 2hwf11 THR 39 HA -0.09 0.07 0.40 -0.75 4.39 4.02 2hwf11 THR 39 HB -0.18 -0.00 0.09 -0.04 4.32 4.19 2hwf11 THR 39 HG23 0.03 0.01 0.09 -0.04 1.22 1.30 2hwf11 GLY 40 H -0.08 0.05 -1.15 -0.55 8.43 6.71 2hwf11 GLY 40 HA2 -0.05 0.12 0.23 -0.51 4.01 3.80 2hwf11 GLY 40 HA3 -0.12 0.06 0.32 -0.51 4.01 3.76 2hwf11 HIS 41 H -0.28 -0.09 -1.04 -0.55 8.41 6.46 2hwf11 HIS 41 HA 0.01 0.14 0.37 -0.75 4.63 4.40 2hwf11 HIS 41 HB2 0.01 -0.09 -0.20 -0.04 3.26 2.94 2hwf11 HIS 41 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 2hwf11 HIS 41 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 2hwf11 HIS 41 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2hwf11 THR 42 H 0.13 0.15 0.13 -0.55 8.28 8.14 2hwf11 THR 42 HA 0.05 0.28 1.22 -0.75 4.39 5.20 2hwf11 THR 42 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 2hwf11 THR 42 HG23 0.02 0.10 0.02 -0.04 1.22 1.31 2hwf11 SER 43 H 0.03 0.12 0.12 -0.55 8.46 8.19 2hwf11 SER 43 HA 0.03 0.04 0.28 -0.75 4.49 4.09 2hwf11 SER 43 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2hwf11 SER 43 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 2hwf11 ASN 44 H 0.01 0.16 -0.02 -0.55 8.53 8.14 2hwf11 ASN 44 HA 0.00 0.19 0.71 -0.75 4.76 4.90 2hwf11 ASN 44 HB2 -0.00 0.08 -0.03 -0.04 2.88 2.88 2hwf11 ASN 44 HB3 -0.00 -0.02 0.18 -0.04 2.79 2.90 2hwf11 ASN 44 HD21 0.00 -0.05 -0.18 -0.04 7.03 6.76 2hwf11 ASN 44 HD22 0.00 0.00 -0.28 -0.04 7.74 7.42 2hwf11 VAL 45 H 0.01 0.26 0.00 -0.55 8.24 7.96 2hwf11 VAL 45 HA 0.01 0.10 0.76 -0.75 4.13 4.24 2hwf11 VAL 45 HB 0.01 -0.09 -0.04 -0.04 2.12 1.96 2hwf11 VAL 45 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.83 2hwf11 VAL 45 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 2hwf11 GLN 46 H 0.01 0.14 0.14 -0.55 8.47 8.21 2hwf11 GLN 46 HA 0.00 0.30 0.78 -0.75 4.36 4.70 2hwf11 GLN 46 HB2 0.01 -0.10 -0.03 -0.04 2.15 1.99 2hwf11 GLN 46 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 2hwf11 GLN 46 HG2 0.00 -0.13 -0.87 -0.04 2.40 1.37 2hwf11 GLN 46 HG3 0.01 0.02 -0.15 -0.04 2.39 2.22 2hwf11 GLN 46 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 2hwf11 GLN 46 HE22 0.00 -0.06 -0.20 -0.04 7.69 7.39 2hwf11 PRO 47 HA 0.00 0.12 0.43 -0.51 4.44 4.49 2hwf11 PRO 47 HB2 0.00 0.05 0.03 -0.04 2.28 2.33 2hwf11 PRO 47 HB3 0.00 0.09 0.08 -0.04 2.02 2.16 2hwf11 PRO 47 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 2hwf11 PRO 47 HG3 0.00 0.13 0.07 -0.04 2.03 2.19 2hwf11 PRO 47 HD2 0.00 0.14 0.21 -0.04 3.68 3.99 2hwf11 PRO 47 HD3 0.00 0.24 0.17 -0.04 3.65 4.02 2hwf11 GLU 48 H 0.01 0.14 -0.07 -0.55 8.60 8.13 2hwf11 GLU 48 HA 0.01 0.04 0.20 -0.75 4.29 3.78 2hwf11 GLU 48 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.00 2hwf11 GLU 48 HB3 0.02 0.10 -0.08 -0.04 1.99 1.98 2hwf11 GLU 48 HG2 0.03 0.05 -0.18 -0.04 2.34 2.19 2hwf11 GLU 48 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.24 2hwf11 ASP 49 H 0.01 -0.03 -0.73 -0.55 8.40 7.10 2hwf11 ASP 49 HA 0.01 0.12 0.50 -0.75 4.63 4.50 2hwf11 ASP 49 HB2 0.01 0.22 0.19 -0.04 2.71 3.09 2hwf11 ASP 49 HB3 0.01 0.02 -0.08 -0.04 2.70 2.60 2hwf11 ALA 50 H 0.01 0.30 0.07 -0.55 8.40 8.23 2hwf11 ALA 50 HA 0.01 0.05 0.63 -0.75 4.34 4.28 2hwf11 ALA 50 HB3 0.01 -0.02 0.06 -0.04 1.41 1.41 2hwf11 ILE 51 H 0.01 0.53 -0.02 -0.55 8.25 8.22 2hwf11 ILE 51 HA 0.01 0.23 0.86 -0.75 4.18 4.52 2hwf11 ILE 51 HB 0.00 -0.11 0.04 -0.04 1.89 1.79 2hwf11 ILE 51 HG12 0.00 -0.04 -0.15 -0.04 1.49 1.26 2hwf11 ILE 51 HG13 -0.00 -0.04 -0.63 -0.04 1.21 0.49 2hwf11 ILE 51 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.74 2hwf11 ILE 51 HD13 -0.00 0.02 -0.27 -0.04 0.88 0.58 2hwf11 GLU 52 H 0.00 0.17 -0.05 -0.55 8.60 8.17 2hwf11 GLU 52 HA -0.03 0.17 0.67 -0.75 4.29 4.35 2hwf11 GLU 52 HB2 0.00 -0.06 0.09 -0.04 2.09 2.08 2hwf11 GLU 52 HB3 -0.04 0.07 0.10 -0.04 1.99 2.08 2hwf11 GLU 52 HG2 -0.07 0.13 -0.39 -0.04 2.34 1.97 2hwf11 GLU 52 HG3 0.03 0.12 -0.43 -0.04 2.34 2.02 2hwf11 THR 53 H -0.02 0.26 -0.16 -0.55 8.28 7.81 2hwf11 THR 53 HA -0.00 0.00 0.31 -0.75 4.39 3.95 2hwf11 THR 53 HB 0.00 0.01 -0.26 -0.04 4.32 4.03 2hwf11 THR 53 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 2hwf11 ARG 54 H 0.02 0.06 0.00 -0.55 8.46 7.98 2hwf11 ARG 54 HA -0.00 0.31 1.20 -0.75 4.34 5.09 2hwf11 ARG 54 HB2 0.05 0.06 0.06 -0.04 1.90 2.03 2hwf11 ARG 54 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 2hwf11 ARG 54 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 2hwf11 ARG 54 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2hwf11 ARG 54 HD2 0.00 0.02 -0.09 -0.04 3.22 3.11 2hwf11 ARG 54 HD3 0.05 0.13 0.04 -0.04 3.22 3.41 2hwf11 TYR 55 H 0.07 0.11 -0.08 -0.55 8.29 7.85 2hwf11 TYR 55 HA -0.01 0.22 0.44 -0.75 4.56 4.46 2hwf11 TYR 55 HB2 -0.01 0.21 -0.11 -0.04 3.06 3.11 2hwf11 TYR 55 HB3 -0.01 -0.05 0.02 -0.04 2.98 2.90 2hwf11 TYR 55 HD2 -0.00 -0.01 0.00 -0.04 7.15 7.10 2hwf11 TYR 55 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 2hwf11 VAL 56 H -0.13 0.80 0.25 -0.55 8.24 8.61 2hwf11 VAL 56 HA -0.21 0.19 0.93 -0.75 4.13 4.28 2hwf11 VAL 56 HB -0.07 -0.07 0.11 -0.04 2.12 2.05 2hwf11 VAL 56 HG13 -0.07 0.04 -0.07 -0.04 0.97 0.82 2hwf11 VAL 56 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.73 2hwf11 ILE 57 H -0.28 0.21 0.11 -0.55 8.25 7.74 2hwf11 ILE 57 HA -0.20 -0.01 0.65 -0.75 4.18 3.86 2hwf11 ILE 57 HB -0.14 0.02 0.19 -0.04 1.89 1.91 2hwf11 ILE 57 HG12 -0.33 -0.00 -0.03 -0.04 1.49 1.08 2hwf11 ILE 57 HG13 -0.55 -0.05 -0.05 -0.04 1.21 0.52 2hwf11 ILE 57 HG23 -0.07 0.06 -0.03 -0.04 0.93 0.85 2hwf11 ILE 57 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 2hwf11 THR 58 H -0.08 0.06 0.09 -0.55 8.28 7.80 2hwf11 THR 58 HA -0.05 0.11 0.47 -0.75 4.39 4.16 2hwf11 THR 58 HB -0.03 -0.14 0.15 -0.04 4.32 4.26 2hwf11 THR 58 HG23 -0.05 0.01 0.03 -0.04 1.22 1.17 2hwf11 SER 59 H -0.03 0.03 0.14 -0.55 8.46 8.05 2hwf11 SER 59 HA -0.02 0.05 0.34 -0.75 4.49 4.11 2hwf11 SER 59 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 2hwf11 SER 59 HB3 -0.03 0.27 -0.03 -0.04 3.93 4.10 2hwf11 GLN 60 H -0.02 0.19 0.28 -0.55 8.47 8.37 2hwf11 GLN 60 HA -0.02 0.16 0.91 -0.75 4.36 4.66 2hwf11 GLN 60 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2hwf11 GLN 60 HB3 -0.02 0.08 0.10 -0.04 2.02 2.15 2hwf11 GLN 60 HG2 -0.02 0.13 -0.11 -0.04 2.40 2.36 2hwf11 GLN 60 HG3 -0.02 -0.52 -0.04 -0.04 2.39 1.77 2hwf11 GLN 60 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2hwf11 GLN 60 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.64 2hwf11 THR 61 H -0.02 0.22 0.21 -0.55 8.28 8.14 2hwf11 THR 61 HA -0.02 0.41 0.78 -0.75 4.39 4.82 2hwf11 THR 61 HB -0.02 0.07 0.07 -0.04 4.32 4.40 2hwf11 THR 61 HG23 -0.02 -0.05 -0.33 -0.04 1.22 0.78 2hwf11 ARG 62 H -0.02 0.89 0.24 -0.55 8.46 9.02 2hwf11 ARG 62 HA -0.02 0.17 0.74 -0.75 4.34 4.47 2hwf11 ARG 62 HB2 -0.02 0.01 0.07 -0.04 1.90 1.91 2hwf11 ARG 62 HB3 -0.02 0.04 0.15 -0.04 1.80 1.92 2hwf11 ARG 62 HG2 -0.02 0.03 -0.16 -0.04 1.67 1.48 2hwf11 ARG 62 HG3 -0.02 0.03 -0.21 -0.04 1.67 1.44 2hwf11 ARG 62 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 2hwf11 ARG 62 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 2hwf11 ASP 63 H -0.02 0.09 -0.54 -0.55 8.40 7.38 2hwf11 ASP 63 HA -0.02 0.11 0.51 -0.75 4.63 4.47 2hwf11 ASP 63 HB2 -0.02 0.07 0.07 -0.04 2.71 2.80 2hwf11 ASP 63 HB3 -0.02 0.10 0.00 -0.04 2.70 2.75 2hwf11 GLU 64 H -0.01 0.16 -0.05 -0.55 8.60 8.15 2hwf11 GLU 64 HA 0.01 0.08 0.33 -0.75 4.29 3.95 2hwf11 GLU 64 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.13 2hwf11 GLU 64 HB3 -0.00 0.03 0.01 -0.04 1.99 1.99 2hwf11 GLU 64 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 2hwf11 GLU 64 HG3 0.02 0.06 0.08 -0.04 2.34 2.46 2hwf11 MET 65 H -0.02 0.10 -1.22 -0.55 8.47 6.78 2hwf11 MET 65 HA -0.04 0.17 0.63 -0.75 4.52 4.53 2hwf11 MET 65 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 2hwf11 MET 65 HB3 -0.04 0.00 0.19 -0.04 2.03 2.14 2hwf11 MET 65 HG2 -0.08 0.05 -0.02 -0.04 2.63 2.53 2hwf11 MET 65 HG3 -0.04 -0.04 -0.22 -0.04 2.56 2.22 2hwf11 MET 65 HE3 -0.05 0.00 0.00 -0.04 2.10 2.02 2hwf11 SER 66 H 0.01 0.24 -0.32 -0.55 8.46 7.85 2hwf11 SER 66 HA -0.01 0.22 1.01 -0.75 4.49 4.95 2hwf11 SER 66 HB2 0.00 -0.23 0.14 -0.04 3.95 3.82 2hwf11 SER 66 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 2hwf11 ILE 67 H -0.02 0.26 0.16 -0.55 8.25 8.10 2hwf11 ILE 67 HA 0.11 0.11 0.34 -0.75 4.18 3.98 2hwf11 ILE 67 HB -0.12 0.04 0.05 -0.04 1.89 1.81 2hwf11 ILE 67 HG12 0.04 0.06 0.03 -0.04 1.49 1.58 2hwf11 ILE 67 HG13 -0.06 -0.00 0.14 -0.04 1.21 1.25 2hwf11 ILE 67 HG23 -0.24 0.01 -0.10 -0.04 0.93 0.56 2hwf11 ILE 67 HD13 -0.31 0.01 0.02 -0.04 0.88 0.55 2hwf11 GLU 68 H -0.01 0.01 -0.79 -0.55 8.60 7.27 2hwf11 GLU 68 HA -0.05 0.16 1.02 -0.75 4.29 4.67 2hwf11 GLU 68 HB2 -0.02 0.02 0.01 -0.04 2.09 2.06 2hwf11 GLU 68 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2hwf11 GLU 68 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 2hwf11 GLU 68 HG3 -0.02 0.08 0.14 -0.04 2.34 2.50 2hwf11 SER 69 H 0.03 0.44 0.15 -0.55 8.46 8.53 2hwf11 SER 69 HA 0.00 0.20 0.67 -0.75 4.49 4.61 2hwf11 SER 69 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 2hwf11 SER 69 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 2hwf11 PHE 70 H 0.12 0.03 -0.28 -0.55 8.34 7.65 2hwf11 PHE 70 HA -0.02 0.15 0.52 -0.75 4.62 4.52 2hwf11 PHE 70 HB2 0.00 -0.03 -0.13 -0.04 3.15 2.95 2hwf11 PHE 70 HB3 -0.00 -0.07 -0.09 -0.04 3.06 2.86 2hwf11 PHE 70 HD2 0.06 0.00 -0.02 -0.04 7.28 7.29 2hwf11 PHE 70 HE2 -0.03 0.05 -0.01 -0.04 7.38 7.35 2hwf11 PHE 70 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.26 2hwf11 LEU 71 H -0.03 0.04 -0.29 -0.55 8.37 7.55 2hwf11 LEU 71 HA -0.43 0.19 0.74 -0.75 4.35 4.10 2hwf11 LEU 71 HB2 -0.27 0.15 0.20 -0.04 1.64 1.68 2hwf11 LEU 71 HB3 -0.54 -0.06 0.04 -0.04 1.64 1.04 2hwf11 LEU 71 HG -0.13 -0.03 -0.07 -0.04 1.64 1.38 2hwf11 LEU 71 HD13 -0.77 -0.00 -0.04 -0.04 0.93 0.07 2hwf11 LEU 71 HD23 -0.76 0.05 -0.26 -0.04 0.89 -0.12 2hwf11 GLY 72 H -0.10 0.18 0.11 -0.55 8.43 8.07 2hwf11 GLY 72 HA2 -0.11 -0.07 0.34 -0.51 4.01 3.67 2hwf11 GLY 72 HA3 -0.07 0.09 0.52 -0.51 4.01 4.05 2hwf11 ARG 73 H -0.07 0.43 0.49 -0.55 8.46 8.75 2hwf11 ARG 73 HA -0.04 -0.02 0.70 -0.75 4.34 4.23 2hwf11 ARG 73 HB2 -0.03 0.03 0.02 -0.04 1.90 1.88 2hwf11 ARG 73 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.69 2hwf11 ARG 73 HG2 -0.04 -0.01 -1.36 -0.04 1.67 0.22 2hwf11 ARG 73 HG3 -0.07 0.17 -0.51 -0.04 1.67 1.22 2hwf11 ARG 73 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.05 2hwf11 ARG 73 HD3 -0.01 -0.09 -0.05 -0.04 3.22 3.03 2hwf11 SER 74 H -0.03 0.08 0.07 -0.55 8.46 8.03 2hwf11 SER 74 HA 0.08 0.40 0.33 -0.75 4.49 4.54 2hwf11 SER 74 HB2 -0.06 -0.00 0.06 -0.04 3.95 3.90 2hwf11 SER 74 HB3 0.00 -0.03 -0.12 -0.04 3.93 3.74 2hwf11 GLY 75 H 0.23 0.08 0.38 -0.55 8.43 8.57 2hwf11 GLY 75 HA2 0.30 0.07 0.85 -0.51 4.01 4.72 2hwf11 GLY 75 HA3 0.13 0.08 0.32 -0.51 4.01 4.04 2hwf11 CYS 76 H -0.10 0.10 0.17 -0.55 8.50 8.13 2hwf11 CYS 76 HA -0.74 0.70 0.70 -0.75 4.58 4.49 2hwf11 CYS 76 HB2 -0.60 -0.02 0.15 -0.04 2.97 2.46 2hwf11 CYS 76 HB3 -0.18 -0.03 0.12 -0.04 2.97 2.83 2hwf11 VAL 77 H -0.24 0.27 0.33 -0.55 8.24 8.05 2hwf11 VAL 77 HA -0.08 0.12 0.69 -0.75 4.13 4.10 2hwf11 VAL 77 HB -0.01 -0.09 0.05 -0.04 2.12 2.04 2hwf11 VAL 77 HG13 0.00 0.17 -0.13 -0.04 0.97 0.97 2hwf11 VAL 77 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.60 2hwf11 HIS 78 H -0.27 0.05 0.20 -0.55 8.41 7.85 2hwf11 HIS 78 HA -0.52 0.10 0.42 -0.75 4.63 3.87 2hwf11 HIS 78 HB2 -1.65 0.30 -0.26 -0.04 3.26 1.61 2hwf11 HIS 78 HB3 -0.94 -0.04 -0.17 -0.04 3.20 2.00 2hwf11 HIS 78 HD2 -0.60 0.01 -0.16 -0.04 6.97 6.17 2hwf11 HIS 78 HE1 -0.35 0.05 -0.09 -0.04 7.75 7.32 2hwf11 ILE 79 H -0.87 0.24 -0.01 -0.55 8.25 7.07 2hwf11 ILE 79 HA -0.63 0.17 0.86 -0.75 4.18 3.82 2hwf11 ILE 79 HB -0.38 0.02 0.15 -0.04 1.89 1.64 2hwf11 ILE 79 HG12 -0.39 0.01 -0.25 -0.04 1.49 0.82 2hwf11 ILE 79 HG13 -0.27 -0.01 -0.16 -0.04 1.21 0.73 2hwf11 ILE 79 HG23 -0.59 0.01 -0.16 -0.04 0.93 0.15 2hwf11 ILE 79 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.70 2hwf11 SER 80 H -0.67 0.32 -0.08 -0.55 8.46 7.48 2hwf11 SER 80 HA -0.29 0.01 0.44 -0.75 4.49 3.90 2hwf11 SER 80 HB2 -0.13 0.02 0.04 -0.04 3.95 3.83 2hwf11 SER 80 HB3 -0.18 0.19 0.14 -0.04 3.93 4.03 2hwf11 ARG 81 H -0.14 0.21 0.24 -0.55 8.46 8.21 2hwf11 ARG 81 HA -0.14 0.40 1.05 -0.75 4.34 4.89 2hwf11 ARG 81 HB2 -0.16 0.10 -0.09 -0.04 1.90 1.70 2hwf11 ARG 81 HB3 -0.11 -0.04 0.08 -0.04 1.80 1.70 2hwf11 ARG 81 HG2 -0.09 -0.10 -0.08 -0.04 1.67 1.35 2hwf11 ARG 81 HG3 -0.11 0.09 0.03 -0.04 1.67 1.64 2hwf11 ARG 81 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.05 2hwf11 ARG 81 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 2hwf11 ILE 82 H -0.11 0.63 0.23 -0.55 8.25 8.45 2hwf11 ILE 82 HA -0.10 0.18 0.78 -0.75 4.18 4.29 2hwf11 ILE 82 HB -0.10 -0.09 0.16 -0.04 1.89 1.81 2hwf11 ILE 82 HG12 -0.10 0.07 -0.25 -0.04 1.49 1.17 2hwf11 ILE 82 HG13 -0.13 -0.04 -0.31 -0.04 1.21 0.69 2hwf11 ILE 82 HG23 -0.09 0.02 -0.29 -0.04 0.93 0.53 2hwf11 ILE 82 HD13 -0.12 0.03 -0.09 -0.04 0.88 0.66 2hwf11 LYS 83 H -0.08 0.22 0.03 -0.55 8.42 8.04 2hwf11 LYS 83 HA -0.08 0.07 0.78 -0.75 4.32 4.34 2hwf11 LYS 83 HB2 -0.07 0.10 0.16 -0.04 1.87 2.01 2hwf11 LYS 83 HB3 -0.07 -0.02 0.12 -0.04 1.79 1.78 2hwf11 LYS 83 HG2 -0.06 -0.03 0.11 -0.04 1.46 1.43 2hwf11 LYS 83 HG3 -0.07 0.00 0.20 -0.04 1.46 1.55 2hwf11 LYS 83 HD2 -0.05 0.03 0.05 -0.04 1.69 1.68 2hwf11 LYS 83 HD3 -0.05 -0.00 0.04 -0.04 1.68 1.63 2hwf11 LYS 83 HE2 -0.04 0.01 0.03 -0.04 2.99 2.94 2hwf11 LYS 83 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.94 2hwf11 VAL 84 H -0.13 0.31 0.28 -0.55 8.24 8.15 2hwf11 VAL 84 HA -0.15 0.00 0.45 -0.75 4.13 3.68 2hwf11 VAL 84 HB -0.42 -0.04 0.01 -0.04 2.12 1.63 2hwf11 VAL 84 HG13 -0.58 0.04 0.07 -0.04 0.97 0.46 2hwf11 VAL 84 HG23 -0.13 0.02 -0.03 -0.04 0.95 0.77 2hwf11 ASP 85 H -0.28 0.27 0.25 -0.55 8.40 8.09 2hwf11 ASP 85 HA -0.18 0.07 0.75 -0.75 4.63 4.52 2hwf11 ASP 85 HB2 -0.07 0.10 -0.04 -0.04 2.71 2.66 2hwf11 ASP 85 HB3 -0.02 0.13 0.10 -0.04 2.70 2.86 2hwf11 TYR 86 H -0.05 -0.03 0.19 -0.55 8.29 7.85 2hwf11 TYR 86 HA -0.43 0.20 0.77 -0.75 4.56 4.34 2hwf11 TYR 86 HB2 -0.14 -0.02 0.03 -0.04 3.06 2.89 2hwf11 TYR 86 HB3 -0.20 0.07 0.11 -0.04 2.98 2.93 2hwf11 TYR 86 HD2 -0.59 0.03 -0.04 -0.04 7.15 6.51 2hwf11 TYR 86 HE2 -0.19 0.17 -0.15 -0.04 6.85 6.64 2hwf11 THR 87 H 0.00 -0.23 0.14 -0.55 8.28 7.64 2hwf11 THR 87 HA 0.02 0.10 0.37 -0.75 4.39 4.12 2hwf11 THR 87 HB 0.01 0.05 0.07 -0.04 4.32 4.41 2hwf11 THR 87 HG23 -0.00 -0.01 0.11 -0.04 1.22 1.27 2hwf11 ASP 88 H 0.03 0.11 -0.15 -0.55 8.40 7.84 2hwf11 ASP 88 HA 0.08 0.17 0.78 -0.75 4.63 4.91 2hwf11 ASP 88 HB2 0.04 -0.02 -0.11 -0.04 2.71 2.58 2hwf11 ASP 88 HB3 0.05 -0.02 -0.05 -0.04 2.70 2.64 2hwf11 TYR 89 H 0.18 0.24 -0.01 -0.55 8.29 8.15 2hwf11 TYR 89 HA 0.02 0.15 0.70 -0.75 4.56 4.68 2hwf11 TYR 89 HB2 0.07 0.07 -0.08 -0.04 3.06 3.09 2hwf11 TYR 89 HB3 0.04 -0.04 -0.01 -0.04 2.98 2.93 2hwf11 TYR 89 HD2 0.04 -0.01 0.09 -0.04 7.15 7.22 2hwf11 TYR 89 HE2 0.02 -0.25 -0.56 -0.04 6.85 6.03 2hwf11 ASN 90 H -0.01 0.17 0.03 -0.55 8.53 8.18 2hwf11 ASN 90 HA -0.04 -0.04 0.28 -0.75 4.76 4.21 2hwf11 ASN 90 HB2 0.02 0.23 0.35 -0.04 2.88 3.43 2hwf11 ASN 90 HB3 -0.03 -0.01 0.09 -0.04 2.79 2.80 2hwf11 ASN 90 HD21 -0.08 -0.01 -0.06 -0.04 7.03 6.85 2hwf11 ASN 90 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.68 2hwf11 GLY 91 H 0.04 0.10 0.09 -0.55 8.43 8.11 2hwf11 GLY 91 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 2hwf11 GLY 91 HA3 0.06 0.09 0.19 -0.51 4.01 3.84 2hwf11 GLN 92 H 0.06 0.13 0.07 -0.55 8.47 8.18 2hwf11 GLN 92 HA 0.12 0.14 0.43 -0.75 4.36 4.31 2hwf11 GLN 92 HB2 0.06 -0.07 -0.02 -0.04 2.15 2.08 2hwf11 GLN 92 HB3 0.05 0.00 0.12 -0.04 2.02 2.16 2hwf11 GLN 92 HG2 0.08 0.06 -0.12 -0.04 2.40 2.38 2hwf11 GLN 92 HG3 0.10 0.06 -0.07 -0.04 2.39 2.43 2hwf11 GLN 92 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.92 2hwf11 GLN 92 HE22 0.05 -0.03 -0.08 -0.04 7.69 7.59 2hwf11 ASP 93 H 0.36 0.33 0.44 -0.55 8.40 8.98 2hwf11 ASP 93 HA 0.12 0.10 0.38 -0.75 4.63 4.47 2hwf11 ASP 93 HB2 0.03 0.46 0.39 -0.04 2.71 3.54 2hwf11 ASP 93 HB3 -0.05 -0.07 0.34 -0.04 2.70 2.87 2hwf11 ILE 94 H 0.35 0.12 0.11 -0.55 8.25 8.27 2hwf11 ILE 94 HA -0.08 0.16 0.95 -0.75 4.18 4.46 2hwf11 ILE 94 HB 0.09 0.34 -0.06 -0.04 1.89 2.22 2hwf11 ILE 94 HG12 0.03 -0.07 -0.24 -0.04 1.49 1.18 2hwf11 ILE 94 HG13 0.01 0.23 -0.61 -0.04 1.21 0.80 2hwf11 ILE 94 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2hwf11 ILE 94 HD13 0.09 -0.04 -0.94 -0.04 0.88 -0.05 2hwf11 ASN 95 H -0.05 0.23 0.14 -0.55 8.53 8.30 2hwf11 ASN 95 HA -0.04 0.01 0.29 -0.75 4.76 4.27 2hwf11 ASN 95 HB2 0.05 0.17 -0.20 -0.04 2.88 2.86 2hwf11 ASN 95 HB3 0.04 0.01 0.25 -0.04 2.79 3.06 2hwf11 ASN 95 HD21 0.09 0.08 0.22 -0.04 7.03 7.38 2hwf11 ASN 95 HD22 0.59 -0.04 0.12 -0.04 7.74 8.37 2hwf11 PHE 96 H -0.11 0.15 -0.76 -0.55 8.34 7.07 2hwf11 PHE 96 HA -0.11 -0.01 0.56 -0.75 4.62 4.31 2hwf11 PHE 96 HB2 -0.04 0.27 0.03 -0.04 3.15 3.36 2hwf11 PHE 96 HB3 -0.16 -0.05 -0.09 -0.04 3.06 2.71 2hwf11 PHE 96 HD2 0.17 0.24 -0.12 -0.04 7.28 7.53 2hwf11 PHE 96 HE2 0.08 -0.05 -0.02 -0.04 7.38 7.35 2hwf11 PHE 96 HZ 0.06 0.16 -0.19 -0.04 7.32 7.32 2hwf11 THR 97 H 0.07 0.02 -0.02 -0.55 8.28 7.80 2hwf11 THR 97 HA -0.18 0.22 0.70 -0.75 4.39 4.38 2hwf11 THR 97 HB -0.03 0.11 0.08 -0.04 4.32 4.44 2hwf11 THR 97 HG23 -0.06 -0.04 -0.09 -0.04 1.22 1.00 2hwf11 LYS 98 H 0.04 0.18 0.04 -0.55 8.42 8.12 2hwf11 LYS 98 HA 0.16 0.32 0.67 -0.75 4.32 4.71 2hwf11 LYS 98 HB2 0.13 0.05 -0.02 -0.04 1.87 1.98 2hwf11 LYS 98 HB3 0.14 0.01 -0.29 -0.04 1.79 1.60 2hwf11 LYS 98 HG2 0.02 -0.03 0.25 -0.04 1.46 1.66 2hwf11 LYS 98 HG3 0.02 0.00 -0.13 -0.04 1.46 1.31 2hwf11 LYS 98 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.60 2hwf11 LYS 98 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2hwf11 LYS 98 HE2 0.05 -0.03 -0.09 -0.04 2.99 2.88 2hwf11 LYS 98 HE3 0.21 0.09 -0.12 -0.04 2.99 3.12 2hwf11 TRP 99 H 0.28 0.39 0.22 -0.55 7.97 8.31 2hwf11 TRP 99 HA -0.11 0.14 0.83 -0.75 4.62 4.73 2hwf11 TRP 99 HB2 -0.12 -0.04 0.00 -0.04 3.23 3.03 2hwf11 TRP 99 HB3 -0.15 -0.01 0.05 -0.04 3.23 3.08 2hwf11 TRP 99 HD1 -0.29 -0.03 0.07 -0.04 7.22 6.93 2hwf11 TRP 99 HE1 -0.26 -0.01 0.07 -0.04 10.20 9.96 2hwf11 TRP 99 HE3 -0.10 -0.06 -0.23 -0.04 7.59 7.15 2hwf11 TRP 99 HZ2 -0.16 0.15 0.10 -0.04 7.44 7.49 2hwf11 TRP 99 HZ3 -0.04 -0.06 -0.14 -0.04 7.13 6.85 2hwf11 TRP 99 HH2 -0.11 -0.17 -0.13 -0.04 7.19 6.73 2hwf11 LYS 100 H -0.87 0.15 0.14 -0.55 8.42 7.28 2hwf11 LYS 100 HA -0.51 0.06 0.61 -0.75 4.32 3.73 2hwf11 LYS 100 HB2 -0.36 -0.04 0.07 -0.04 1.87 1.51 2hwf11 LYS 100 HB3 -0.63 -0.02 0.17 -0.04 1.79 1.27 2hwf11 LYS 100 HG2 -0.28 -0.04 -0.05 -0.04 1.46 1.06 2hwf11 LYS 100 HG3 -0.43 0.28 -0.23 -0.04 1.46 1.04 2hwf11 LYS 100 HD2 -0.21 0.05 -0.09 -0.04 1.69 1.40 2hwf11 LYS 100 HD3 -0.20 -0.06 -0.04 -0.04 1.68 1.33 2hwf11 LYS 100 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.84 2hwf11 LYS 100 HE3 -0.10 0.05 0.03 -0.04 2.99 2.93 2hwf11 ILE 101 H -0.52 0.24 0.26 -0.55 8.25 7.69 2hwf11 ILE 101 HA -1.22 -0.02 0.38 -0.75 4.18 2.57 2hwf11 ILE 101 HB -0.15 -0.08 -0.06 -0.04 1.89 1.57 2hwf11 ILE 101 HG12 -0.08 0.27 0.09 -0.04 1.49 1.73 2hwf11 ILE 101 HG13 -0.21 -0.18 0.00 -0.04 1.21 0.79 2hwf11 ILE 101 HG23 0.13 -0.02 -0.03 -0.04 0.93 0.96 2hwf11 ILE 101 HD13 0.04 0.13 -0.01 -0.04 0.88 1.01 2hwf11 THR 102 H -0.14 0.05 0.08 -0.55 8.28 7.72 2hwf11 THR 102 HA -0.19 -0.10 0.36 -0.75 4.39 3.71 2hwf11 THR 102 HB -0.20 -0.12 0.20 -0.04 4.32 4.16 2hwf11 THR 102 HG23 -0.27 0.02 0.15 -0.04 1.22 1.08 2hwf11 LEU 103 H -0.13 0.00 0.11 -0.55 8.37 7.79 2hwf11 LEU 103 HA 0.06 0.16 0.47 -0.75 4.35 4.28 2hwf11 LEU 103 HB2 -0.15 0.04 0.15 -0.04 1.64 1.63 2hwf11 LEU 103 HB3 -0.12 0.06 0.16 -0.04 1.64 1.69 2hwf11 LEU 103 HG -0.19 0.00 0.21 -0.04 1.64 1.62 2hwf11 LEU 103 HD13 -0.40 0.03 -0.02 -0.04 0.93 0.50 2hwf11 LEU 103 HD23 -0.32 0.02 -0.04 -0.04 0.89 0.51 2hwf11 GLN 104 H -0.08 0.23 0.16 -0.55 8.47 8.23 2hwf11 GLN 104 HA -0.17 0.08 0.39 -0.75 4.36 3.91 2hwf11 GLN 104 HB2 -0.03 -0.00 0.28 -0.04 2.15 2.36 2hwf11 GLN 104 HB3 -0.05 0.04 0.07 -0.04 2.02 2.03 2hwf11 GLN 104 HG2 -0.03 -0.47 -2.34 -0.04 2.40 -0.48 2hwf11 GLN 104 HG3 0.15 -0.01 0.01 -0.04 2.39 2.50 2hwf11 GLN 104 HE21 -0.13 0.08 -0.03 -0.04 6.97 6.85 2hwf11 GLN 104 HE22 -0.13 -0.11 -0.09 -0.04 7.69 7.31 2hwf11 GLU 105 H 0.07 0.46 -0.64 -0.55 8.60 7.94 2hwf11 GLU 105 HA 0.03 0.02 0.30 -0.75 4.29 3.89 2hwf11 GLU 105 HB2 0.36 0.19 0.10 -0.04 2.09 2.70 2hwf11 GLU 105 HB3 0.18 -0.00 0.07 -0.04 1.99 2.19 2hwf11 GLU 105 HG2 0.33 -0.08 0.09 -0.04 2.34 2.64 2hwf11 GLU 105 HG3 0.11 -0.04 0.09 -0.04 2.34 2.45 2hwf11 MET 106 H -0.03 -0.07 -1.61 -0.55 8.47 6.22 2hwf11 MET 106 HA -0.02 0.04 0.55 -0.75 4.52 4.34 2hwf11 MET 106 HB2 -0.03 0.03 -0.29 -0.04 2.15 1.82 2hwf11 MET 106 HB3 -0.03 0.07 0.00 -0.04 2.03 2.02 2hwf11 MET 106 HG2 -0.07 0.01 -0.23 -0.04 2.63 2.29 2hwf11 MET 106 HG3 -0.08 0.18 -0.38 -0.04 2.56 2.23 2hwf11 MET 106 HE3 -0.00 0.01 -0.10 -0.04 2.10 1.97 2hwf11 ALA 107 H 0.01 0.12 0.06 -0.55 8.40 8.04 2hwf11 ALA 107 HA 0.02 0.15 0.46 -0.75 4.34 4.20 2hwf11 ALA 107 HB3 0.11 0.01 0.15 -0.04 1.41 1.64 2hwf11 GLN 108 H 0.12 0.20 0.11 -0.55 8.47 8.36 2hwf11 GLN 108 HA 0.09 0.09 0.40 -0.75 4.36 4.18 2hwf11 GLN 108 HB2 0.05 -0.04 -0.27 -0.04 2.15 1.85 2hwf11 GLN 108 HB3 0.05 0.04 0.18 -0.04 2.02 2.25 2hwf11 GLN 108 HG2 0.06 0.03 0.05 -0.04 2.40 2.49 2hwf11 GLN 108 HG3 0.05 -0.01 0.03 -0.04 2.39 2.42 2hwf11 GLN 108 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 2hwf11 GLN 108 HE22 0.04 -0.02 0.00 -0.04 7.69 7.67 2hwf11 ILE 109 H 0.05 0.42 0.50 -0.55 8.25 8.66 2hwf11 ILE 109 HA 0.11 0.08 0.41 -0.75 4.18 4.03 2hwf11 ILE 109 HB 0.09 0.03 0.13 -0.04 1.89 2.10 2hwf11 ILE 109 HG12 -0.05 -0.06 -0.11 -0.04 1.49 1.23 2hwf11 ILE 109 HG13 0.12 -0.07 -0.31 -0.04 1.21 0.92 2hwf11 ILE 109 HG23 0.01 0.00 0.10 -0.04 0.93 1.00 2hwf11 ILE 109 HD13 0.19 0.02 -0.01 -0.04 0.88 1.04 2hwf11 ARG 110 H 0.01 0.45 -0.17 -0.55 8.46 8.20 2hwf11 ARG 110 HA -0.06 -0.02 0.36 -0.75 4.34 3.87 2hwf11 ARG 110 HB2 -0.12 0.35 0.29 -0.04 1.90 2.38 2hwf11 ARG 110 HB3 -0.16 -0.08 0.02 -0.04 1.80 1.54 2hwf11 ARG 110 HG2 -0.15 0.01 0.02 -0.04 1.67 1.50 2hwf11 ARG 110 HG3 -0.19 -0.17 0.11 -0.04 1.67 1.38 2hwf11 ARG 110 HD2 -0.59 0.06 0.02 -0.04 3.22 2.68 2hwf11 ARG 110 HD3 -1.28 -0.02 -0.08 -0.04 3.22 1.80 2hwf11 ARG 111 H 0.15 0.03 -0.53 -0.55 8.46 7.55 2hwf11 ARG 111 HA 0.32 0.06 0.30 -0.75 4.34 4.27 2hwf11 ARG 111 HB2 0.29 -0.02 0.06 -0.04 1.90 2.19 2hwf11 ARG 111 HB3 0.18 0.10 0.07 -0.04 1.80 2.10 2hwf11 ARG 111 HG2 0.11 -0.02 -0.07 -0.04 1.67 1.65 2hwf11 ARG 111 HG3 0.13 0.08 -0.61 -0.04 1.67 1.22 2hwf11 ARG 111 HD2 0.10 -0.09 0.08 -0.04 3.22 3.27 2hwf11 ARG 111 HD3 0.06 0.05 0.04 -0.04 3.22 3.33 2hwf11 LYS 112 H 0.14 0.31 -0.26 -0.55 8.42 8.06 2hwf11 LYS 112 HA 0.07 -0.01 0.31 -0.75 4.32 3.93 2hwf11 LYS 112 HB2 0.02 0.01 0.20 -0.04 1.87 2.06 2hwf11 LYS 112 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 2hwf11 LYS 112 HG2 -0.77 0.04 -0.03 -0.04 1.46 0.66 2hwf11 LYS 112 HG3 -0.73 -0.05 0.00 -0.04 1.46 0.64 2hwf11 LYS 112 HD2 -0.12 -0.07 0.01 -0.04 1.69 1.46 2hwf11 LYS 112 HD3 -0.11 -0.05 -0.00 -0.04 1.68 1.48 2hwf11 LYS 112 HE2 -0.97 0.24 0.08 -0.04 2.99 2.31 2hwf11 LYS 112 HE3 -0.13 -0.11 0.02 -0.04 2.99 2.73 2hwf11 PHE 113 H 0.50 0.36 -0.06 -0.55 8.34 8.59 2hwf11 PHE 113 HA 0.19 -0.01 0.36 -0.75 4.62 4.41 2hwf11 PHE 113 HB2 0.05 0.07 0.19 -0.04 3.15 3.42 2hwf11 PHE 113 HB3 0.14 0.04 0.00 -0.04 3.06 3.20 2hwf11 PHE 113 HD2 0.12 0.15 0.01 -0.04 7.28 7.52 2hwf11 PHE 113 HE2 -0.37 -0.01 -0.06 -0.04 7.38 6.89 2hwf11 PHE 113 HZ -0.25 -0.05 -0.10 -0.04 7.32 6.88 2hwf11 GLU 114 H 0.25 0.28 0.03 -0.55 8.60 8.61 2hwf11 GLU 114 HA 0.11 0.08 0.35 -0.75 4.29 4.08 2hwf11 GLU 114 HB2 0.21 0.18 -0.02 -0.04 2.09 2.42 2hwf11 GLU 114 HB3 0.35 -0.04 0.05 -0.04 1.99 2.31 2hwf11 GLU 114 HG2 -0.03 -0.06 0.12 -0.04 2.34 2.33 2hwf11 GLU 114 HG3 0.13 0.53 0.04 -0.04 2.34 3.00 2hwf11 LEU 115 H -0.00 0.21 -1.49 -0.55 8.37 6.54 2hwf11 LEU 115 HA -0.09 0.05 0.42 -0.75 4.35 3.98 2hwf11 LEU 115 HB2 -0.15 0.74 0.27 -0.04 1.64 2.46 2hwf11 LEU 115 HB3 -1.04 -0.18 0.08 -0.04 1.64 0.46 2hwf11 LEU 115 HG -0.23 -0.10 0.14 -0.04 1.64 1.40 2hwf11 LEU 115 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 2hwf11 LEU 115 HD23 0.14 -0.04 0.06 -0.04 0.89 1.00 2hwf11 PHE 116 H 0.05 0.52 -0.12 -0.55 8.34 8.24 2hwf11 PHE 116 HA 0.17 0.04 0.82 -0.75 4.62 4.89 2hwf11 PHE 116 HB2 0.23 0.02 -0.15 -0.04 3.15 3.21 2hwf11 PHE 116 HB3 0.21 -0.02 0.01 -0.04 3.06 3.21 2hwf11 PHE 116 HD2 0.10 -0.04 -0.03 -0.04 7.28 7.28 2hwf11 PHE 116 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.27 2hwf11 PHE 116 HZ 0.15 -0.07 -0.05 -0.04 7.32 7.30 2hwf11 THR 117 H 0.29 0.53 0.07 -0.55 8.28 8.63 2hwf11 THR 117 HA 0.41 0.09 0.25 -0.75 4.39 4.38 2hwf11 THR 117 HB -0.39 -0.22 0.19 -0.04 4.32 3.86 2hwf11 THR 117 HG23 -0.58 -0.05 -0.22 -0.04 1.22 0.33 2hwf11 TYR 118 H 0.26 0.22 0.16 -0.55 8.29 8.38 2hwf11 TYR 118 HA 0.21 0.22 0.93 -0.75 4.56 5.16 2hwf11 TYR 118 HB2 0.17 -0.05 -0.18 -0.04 3.06 2.96 2hwf11 TYR 118 HB3 -0.07 -0.01 0.08 -0.04 2.98 2.93 2hwf11 TYR 118 HD2 0.02 0.00 -0.07 -0.04 7.15 7.05 2hwf11 TYR 118 HE2 0.20 -0.00 -0.05 -0.04 6.85 6.96 2hwf11 VAL 119 H 0.39 0.22 0.16 -0.55 8.24 8.46 2hwf11 VAL 119 HA 0.49 0.19 0.75 -0.75 4.13 4.80 2hwf11 VAL 119 HB 0.49 -0.01 -1.04 -0.04 2.12 1.52 2hwf11 VAL 119 HG13 0.82 -0.03 -0.25 -0.04 0.97 1.46 2hwf11 VAL 119 HG23 0.38 0.01 -0.01 -0.04 0.95 1.29 2hwf11 ARG 120 H 0.59 0.31 0.23 -0.55 8.46 9.05 2hwf11 ARG 120 HA 0.02 -0.04 0.57 -0.75 4.34 4.13 2hwf11 ARG 120 HB2 -0.04 0.13 0.28 -0.04 1.90 2.24 2hwf11 ARG 120 HB3 0.37 -0.05 -0.14 -0.04 1.80 1.94 2hwf11 ARG 120 HG2 0.08 -0.02 -0.24 -0.04 1.67 1.46 2hwf11 ARG 120 HG3 -0.14 -0.08 0.03 -0.04 1.67 1.43 2hwf11 ARG 120 HD2 -0.56 0.53 0.19 -0.04 3.22 3.34 2hwf11 ARG 120 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 2hwf11 PHE 121 H -0.03 0.20 0.16 -0.55 8.34 8.12 2hwf11 PHE 121 HA 0.18 0.17 0.33 -0.75 4.62 4.53 2hwf11 PHE 121 HB2 0.15 0.11 -0.23 -0.04 3.15 3.15 2hwf11 PHE 121 HB3 0.17 0.12 0.09 -0.04 3.06 3.39 2hwf11 PHE 121 HD2 0.31 0.03 -0.51 -0.04 7.28 7.07 2hwf11 PHE 121 HE2 0.53 0.02 -0.18 -0.04 7.38 7.71 2hwf11 PHE 121 HZ 0.15 0.01 -0.13 -0.04 7.32 7.32 2hwf11 ASP 122 H 0.28 0.33 0.15 -0.55 8.40 8.61 2hwf11 ASP 122 HA 0.17 0.17 0.48 -0.75 4.63 4.69 2hwf11 ASP 122 HB2 0.09 0.18 0.15 -0.04 2.71 3.09 2hwf11 ASP 122 HB3 0.12 -0.05 -0.12 -0.04 2.70 2.62 2hwf11 SER 123 H 0.14 0.93 0.36 -0.55 8.46 9.35 2hwf11 SER 123 HA 0.17 0.20 1.00 -0.75 4.49 5.11 2hwf11 SER 123 HB2 0.20 -0.04 -0.00 -0.04 3.95 4.07 2hwf11 SER 123 HB3 0.84 -0.02 -0.04 -0.04 3.93 4.67 2hwf11 GLU 124 H -0.08 0.71 0.38 -0.55 8.60 9.06 2hwf11 GLU 124 HA 0.05 0.20 0.93 -0.75 4.29 4.72 2hwf11 GLU 124 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 2hwf11 GLU 124 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.89 2hwf11 GLU 124 HG2 -0.05 -0.09 -0.12 -0.04 2.34 2.04 2hwf11 GLU 124 HG3 -0.01 -0.06 -0.46 -0.04 2.34 1.77 2hwf11 ILE 125 H 0.22 0.66 0.36 -0.55 8.25 8.94 2hwf11 ILE 125 HA 0.21 0.27 0.96 -0.75 4.18 4.86 2hwf11 ILE 125 HB 0.54 0.08 0.01 -0.04 1.89 2.48 2hwf11 ILE 125 HG12 0.30 -0.01 -0.13 -0.04 1.49 1.60 2hwf11 ILE 125 HG13 0.34 0.03 0.00 -0.04 1.21 1.54 2hwf11 ILE 125 HG23 0.70 -0.08 -0.20 -0.04 0.93 1.31 2hwf11 ILE 125 HD13 0.28 0.05 -0.33 -0.04 0.88 0.84 2hwf11 THR 126 H 0.17 0.36 0.19 -0.55 8.28 8.46 2hwf11 THR 126 HA 0.05 0.21 0.76 -0.75 4.39 4.65 2hwf11 THR 126 HB 0.05 -0.04 -0.12 -0.04 4.32 4.16 2hwf11 THR 126 HG23 -0.01 0.04 0.01 -0.04 1.22 1.22 2hwf11 LEU 127 H -0.01 0.79 0.24 -0.55 8.37 8.85 2hwf11 LEU 127 HA -0.00 0.25 0.82 -0.75 4.35 4.67 2hwf11 LEU 127 HB2 -0.25 0.05 0.08 -0.04 1.64 1.47 2hwf11 LEU 127 HB3 -0.36 -0.06 0.01 -0.04 1.64 1.19 2hwf11 LEU 127 HG -0.66 -0.04 -0.05 -0.04 1.64 0.84 2hwf11 LEU 127 HD13 -0.00 0.06 -0.14 -0.04 0.93 0.81 2hwf11 LEU 127 HD23 -0.40 -0.03 -0.17 -0.04 0.89 0.25 2hwf11 VAL 128 H 0.01 0.23 -0.01 -0.55 8.24 7.93 2hwf11 VAL 128 HA 0.44 0.19 0.69 -0.75 4.13 4.69 2hwf11 VAL 128 HB 0.20 -0.11 0.01 -0.04 2.12 2.18 2hwf11 VAL 128 HG13 0.17 0.00 0.01 -0.04 0.97 1.11 2hwf11 VAL 128 HG23 -0.02 0.00 -0.43 -0.04 0.95 0.46 2hwf11 PRO 129 HA -0.16 -0.05 0.46 -0.51 4.44 4.17 2hwf11 PRO 129 HB2 -1.04 0.03 -0.09 -0.04 2.28 1.13 2hwf11 PRO 129 HB3 -0.71 -0.02 0.01 -0.04 2.02 1.26 2hwf11 PRO 129 HG2 -2.97 0.10 -0.04 -0.04 2.03 -0.92 2hwf11 PRO 129 HG3 -1.55 0.02 -0.02 -0.04 2.03 0.44 2hwf11 PRO 129 HD2 0.09 0.21 0.01 -0.04 3.68 3.95 2hwf11 PRO 129 HD3 -0.32 0.02 -0.10 -0.04 3.65 3.21 2hwf11 CYS 130 H -0.05 0.12 0.03 -0.55 8.50 8.05 2hwf11 CYS 130 HA 0.11 0.11 0.65 -0.75 4.58 4.70 2hwf11 CYS 130 HB2 0.06 0.11 0.31 -0.04 2.97 3.41 2hwf11 CYS 130 HB3 0.07 -0.04 0.07 -0.04 2.97 3.03 2hwf11 ILE 131 H 0.09 0.22 0.03 -0.55 8.25 8.04 2hwf11 ILE 131 HA -0.02 0.13 0.71 -0.75 4.18 4.25 2hwf11 ILE 131 HB -0.03 0.00 0.14 -0.04 1.89 1.96 2hwf11 ILE 131 HG12 0.01 0.02 -0.13 -0.04 1.49 1.36 2hwf11 ILE 131 HG13 0.11 -0.08 -0.14 -0.04 1.21 1.06 2hwf11 ILE 131 HG23 -0.06 -0.00 -0.25 -0.04 0.93 0.58 2hwf11 ILE 131 HD13 0.12 0.02 -0.04 -0.04 0.88 0.94 2hwf11 ALA 132 H -0.02 0.61 0.35 -0.55 8.40 8.80 2hwf11 ALA 132 HA 0.01 0.05 0.51 -0.75 4.34 4.15 2hwf11 ALA 132 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2hwf11 GLY 133 H 0.00 0.20 0.23 -0.55 8.43 8.32 2hwf11 GLY 133 HA2 -0.00 0.04 0.62 -0.51 4.01 4.16 2hwf11 GLY 133 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2hwf11 ARG 134 H 0.00 0.35 0.17 -0.55 8.46 8.43 2hwf11 ARG 134 HA -0.00 0.17 0.66 -0.75 4.34 4.41 2hwf11 ARG 134 HB2 -0.01 0.01 -0.19 -0.04 1.90 1.67 2hwf11 ARG 134 HB3 -0.01 -0.04 -0.17 -0.04 1.80 1.54 2hwf11 ARG 134 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.55 2hwf11 ARG 134 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 2hwf11 ARG 134 HD2 -0.01 0.03 -0.21 -0.04 3.22 2.99 2hwf11 ARG 134 HD3 -0.02 -0.01 -0.21 -0.04 3.22 2.94 2hwf11 GLY 135 H 0.01 0.01 0.01 -0.55 8.43 7.91 2hwf11 GLY 135 HA2 0.01 0.17 0.74 -0.51 4.01 4.42 2hwf11 GLY 135 HA3 0.02 0.03 0.26 -0.51 4.01 3.80 2hwf11 ASP 136 H 0.01 0.15 0.11 -0.55 8.40 8.13 2hwf11 ASP 136 HA 0.01 0.17 0.58 -0.75 4.63 4.63 2hwf11 ASP 136 HB2 0.00 -0.02 0.12 -0.04 2.71 2.77 2hwf11 ASP 136 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 2hwf11 ASP 137 H 0.01 0.04 -0.60 -0.55 8.40 7.30 2hwf11 ASP 137 HA 0.02 -0.02 0.30 -0.75 4.63 4.17 2hwf11 ASP 137 HB2 0.01 0.45 0.37 -0.04 2.71 3.50 2hwf11 ASP 137 HB3 0.01 -0.09 -0.13 -0.04 2.70 2.45 2hwf11 ILE 138 H 0.02 0.07 0.08 -0.55 8.25 7.87 2hwf11 ILE 138 HA 0.02 0.25 0.66 -0.75 4.18 4.35 2hwf11 ILE 138 HB -0.03 0.06 -0.11 -0.04 1.89 1.77 2hwf11 ILE 138 HG12 -0.02 -0.07 0.14 -0.04 1.49 1.49 2hwf11 ILE 138 HG13 -0.07 0.23 -0.06 -0.04 1.21 1.27 2hwf11 ILE 138 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 2hwf11 ILE 138 HD13 -0.34 0.02 -0.05 -0.04 0.88 0.47 2hwf11 GLY 139 H 0.04 0.03 0.09 -0.55 8.43 8.04 2hwf11 GLY 139 HA2 0.12 0.02 0.29 -0.51 4.01 3.93 2hwf11 GLY 139 HA3 0.09 0.08 0.45 -0.51 4.01 4.12 2hwf11 HIS 140 H 0.17 0.23 0.20 -0.55 8.41 8.47 2hwf11 HIS 140 HA 0.14 0.11 0.82 -0.75 4.63 4.95 2hwf11 HIS 140 HB2 0.05 -0.01 0.06 -0.04 3.26 3.32 2hwf11 HIS 140 HB3 0.05 0.04 0.15 -0.04 3.20 3.39 2hwf11 HIS 140 HD2 0.03 0.07 -0.02 -0.04 6.97 7.01 2hwf11 HIS 140 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 2hwf11 ILE 141 H -0.14 0.17 0.06 -0.55 8.25 7.80 2hwf11 ILE 141 HA 0.04 0.17 0.76 -0.75 4.18 4.40 2hwf11 ILE 141 HB 0.01 -0.03 -0.25 -0.04 1.89 1.58 2hwf11 ILE 141 HG12 0.04 0.01 -0.13 -0.04 1.49 1.37 2hwf11 ILE 141 HG13 0.07 0.11 -0.05 -0.04 1.21 1.30 2hwf11 ILE 141 HG23 0.13 -0.01 -0.07 -0.04 0.93 0.94 2hwf11 ILE 141 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 2hwf11 VAL 142 H 0.04 0.12 0.04 -0.55 8.24 7.90 2hwf11 VAL 142 HA 0.10 0.14 0.64 -0.75 4.13 4.26 2hwf11 VAL 142 HB 0.11 -0.04 0.14 -0.04 2.12 2.29 2hwf11 VAL 142 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.80 2hwf11 VAL 142 HG23 0.21 0.02 -0.01 -0.04 0.95 1.12 2hwf11 MET 143 H 0.16 0.29 0.31 -0.55 8.47 8.69 2hwf11 MET 143 HA -0.11 0.08 0.97 -0.75 4.52 4.70 2hwf11 MET 143 HB2 0.15 0.10 -0.08 -0.04 2.15 2.28 2hwf11 MET 143 HB3 0.34 -0.07 0.04 -0.04 2.03 2.30 2hwf11 MET 143 HG2 -0.30 -0.03 -0.09 -0.04 2.63 2.17 2hwf11 MET 143 HG3 -0.42 0.01 0.01 -0.04 2.56 2.13 2hwf11 MET 143 HE3 -0.23 -0.03 -0.14 -0.04 2.10 1.66 2hwf11 GLN 144 H -0.30 0.64 0.30 -0.55 8.47 8.56 2hwf11 GLN 144 HA -0.38 0.30 1.00 -0.75 4.36 4.53 2hwf11 GLN 144 HB2 -0.80 -0.06 -0.10 -0.04 2.15 1.15 2hwf11 GLN 144 HB3 -0.31 0.06 0.10 -0.04 2.02 1.82 2hwf11 GLN 144 HG2 0.30 0.02 -0.37 -0.04 2.40 2.31 2hwf11 GLN 144 HG3 -0.01 0.02 -0.19 -0.04 2.39 2.16 2hwf11 GLN 144 HE21 0.49 0.16 -0.07 -0.04 6.97 7.51 2hwf11 GLN 144 HE22 0.46 -0.02 -0.17 -0.04 7.69 7.92 2hwf11 TYR 145 H 0.41 0.65 0.23 -0.55 8.29 9.02 2hwf11 TYR 145 HA 0.15 0.16 0.90 -0.75 4.56 5.02 2hwf11 TYR 145 HB2 0.06 -0.06 0.19 -0.04 3.06 3.21 2hwf11 TYR 145 HB3 0.10 0.02 -0.04 -0.04 2.98 3.03 2hwf11 TYR 145 HD2 -0.01 0.10 -0.11 -0.04 7.15 7.09 2hwf11 TYR 145 HE2 -0.18 0.00 -0.10 -0.04 6.85 6.53 2hwf11 MET 146 H 0.29 0.81 0.30 -0.55 8.47 9.33 2hwf11 MET 146 HA 0.27 0.26 1.34 -0.75 4.52 5.63 2hwf11 MET 146 HB2 0.18 -0.06 -0.06 -0.04 2.15 2.17 2hwf11 MET 146 HB3 0.26 -0.04 -0.01 -0.04 2.03 2.21 2hwf11 MET 146 HG2 -0.46 -0.05 0.05 -0.04 2.63 2.14 2hwf11 MET 146 HG3 -0.09 0.09 -0.42 -0.04 2.56 2.09 2hwf11 MET 146 HE3 -0.59 -0.10 0.06 -0.04 2.10 1.43 2hwf11 TYR 147 H 0.33 0.41 0.33 -0.55 8.29 8.82 2hwf11 TYR 147 HA 0.09 -0.02 0.60 -0.75 4.56 4.48 2hwf11 TYR 147 HB2 0.17 -0.05 0.08 -0.04 3.06 3.23 2hwf11 TYR 147 HB3 0.09 -0.04 0.15 -0.04 2.98 3.15 2hwf11 TYR 147 HD2 0.04 -0.05 -0.06 -0.04 7.15 7.03 2hwf11 TYR 147 HE2 -0.04 0.04 -0.13 -0.04 6.85 6.68 2hwf11 VAL 148 H -0.73 0.33 0.20 -0.55 8.24 7.50 2hwf11 VAL 148 HA -0.42 0.03 0.68 -0.75 4.13 3.67 2hwf11 VAL 148 HB -0.24 0.08 0.16 -0.04 2.12 2.09 2hwf11 VAL 148 HG13 -0.22 0.06 -0.14 -0.04 0.97 0.62 2hwf11 VAL 148 HG23 -0.24 -0.03 -0.22 -0.04 0.95 0.42 2hwf11 PRO 149 HA -0.28 0.08 0.28 -0.51 4.44 4.01 2hwf11 PRO 149 HB2 -0.12 0.06 0.01 -0.04 2.28 2.20 2hwf11 PRO 149 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.93 2hwf11 PRO 149 HG2 -0.13 0.06 0.01 -0.04 2.03 1.93 2hwf11 PRO 149 HG3 -0.11 -0.00 0.03 -0.04 2.03 1.91 2hwf11 PRO 149 HD2 -0.28 0.14 0.17 -0.04 3.68 3.66 2hwf11 PRO 149 HD3 -0.59 0.06 0.03 -0.04 3.65 3.11 2hwf11 PRO 150 HA -0.10 0.05 0.39 -0.51 4.44 4.27 2hwf11 PRO 150 HB2 -0.05 -0.07 0.18 -0.04 2.28 2.30 2hwf11 PRO 150 HB3 -0.06 0.05 0.21 -0.04 2.02 2.18 2hwf11 PRO 150 HG2 -0.05 0.03 0.07 -0.04 2.03 2.04 2hwf11 PRO 150 HG3 -0.05 0.15 0.17 -0.04 2.03 2.26 2hwf11 PRO 150 HD2 -0.07 0.12 0.12 -0.04 3.68 3.80 2hwf11 PRO 150 HD3 -0.07 0.09 0.15 -0.04 3.65 3.78 2hwf11 GLY 151 H -0.06 0.07 0.11 -0.55 8.43 8.00 2hwf11 GLY 151 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.74 2hwf11 GLY 151 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 2hwf11 ALA 152 H -0.09 0.11 -0.02 -0.55 8.40 7.86 2hwf11 ALA 152 HA -0.09 0.05 0.63 -0.75 4.34 4.17 2hwf11 ALA 152 HB3 -0.15 0.04 -0.09 -0.04 1.41 1.16 2hwf11 PRO 153 HA -0.14 0.01 0.47 -0.51 4.44 4.27 2hwf11 PRO 153 HB2 -0.43 -0.08 0.07 -0.04 2.28 1.79 2hwf11 PRO 153 HB3 -0.24 0.00 0.06 -0.04 2.02 1.80 2hwf11 PRO 153 HG2 -0.23 -0.00 0.11 -0.04 2.03 1.86 2hwf11 PRO 153 HG3 -0.09 0.03 0.06 -0.04 2.03 1.99 2hwf11 PRO 153 HD2 -0.14 0.16 0.19 -0.04 3.68 3.86 2hwf11 PRO 153 HD3 -0.08 0.14 0.14 -0.04 3.65 3.81 2hwf11 ILE 154 H -0.14 0.15 0.24 -0.55 8.25 7.96 2hwf11 ILE 154 HA -0.25 0.21 0.65 -0.75 4.18 4.05 2hwf11 ILE 154 HB -0.07 -0.09 0.08 -0.04 1.89 1.78 2hwf11 ILE 154 HG12 -0.09 -0.02 -0.06 -0.04 1.49 1.28 2hwf11 ILE 154 HG13 -0.15 0.10 -0.15 -0.04 1.21 0.97 2hwf11 ILE 154 HG23 0.00 0.03 -0.17 -0.04 0.93 0.75 2hwf11 ILE 154 HD13 -0.08 -0.01 0.04 -0.04 0.88 0.79 2hwf11 PRO 155 HA -0.25 -0.16 0.31 -0.51 4.44 3.82 2hwf11 PRO 155 HB2 -0.47 0.01 -0.14 -0.04 2.28 1.64 2hwf11 PRO 155 HB3 -0.11 -0.06 -0.01 -0.04 2.02 1.80 2hwf11 PRO 155 HG2 -0.45 0.11 0.03 -0.04 2.03 1.67 2hwf11 PRO 155 HG3 -1.91 0.04 0.01 -0.04 2.03 0.12 2hwf11 PRO 155 HD2 -0.27 0.12 0.13 -0.04 3.68 3.62 2hwf11 PRO 155 HD3 -0.58 0.31 0.22 -0.04 3.65 3.56 2hwf11 SER 156 H -0.09 0.08 0.20 -0.55 8.46 8.09 2hwf11 SER 156 HA 0.10 0.11 0.52 -0.75 4.49 4.46 2hwf11 SER 156 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 2hwf11 SER 156 HB3 0.05 -0.01 -0.07 -0.04 3.93 3.85 2hwf11 LYS 157 H -0.13 0.15 -0.14 -0.55 8.42 7.75 2hwf11 LYS 157 HA 0.13 0.03 0.40 -0.75 4.32 4.13 2hwf11 LYS 157 HB2 0.02 -0.09 -0.19 -0.04 1.87 1.57 2hwf11 LYS 157 HB3 0.18 0.39 0.32 -0.04 1.79 2.63 2hwf11 LYS 157 HG2 0.09 -0.05 -0.43 -0.04 1.46 1.03 2hwf11 LYS 157 HG3 0.07 -0.33 -1.14 -0.04 1.46 0.02 2hwf11 LYS 157 HD2 0.04 -0.01 -0.20 -0.04 1.69 1.48 2hwf11 LYS 157 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.47 2hwf11 LYS 157 HE2 0.00 0.03 -0.25 -0.04 2.99 2.74 2hwf11 LYS 157 HE3 0.03 -0.07 -0.13 -0.04 2.99 2.78 2hwf11 ARG 158 H -0.07 0.27 0.08 -0.55 8.46 8.18 2hwf11 ARG 158 HA -0.53 0.08 0.32 -0.75 4.34 3.46 2hwf11 ARG 158 HB2 -0.19 0.17 0.15 -0.04 1.90 1.98 2hwf11 ARG 158 HB3 -0.21 -0.14 0.06 -0.04 1.80 1.46 2hwf11 ARG 158 HG2 -0.41 0.02 -0.14 -0.04 1.67 1.10 2hwf11 ARG 158 HG3 -0.53 0.03 -0.08 -0.04 1.67 1.05 2hwf11 ARG 158 HD2 -0.58 -0.04 0.04 -0.04 3.22 2.60 2hwf11 ARG 158 HD3 -0.42 -0.04 -0.00 -0.04 3.22 2.72 2hwf11 ASN 159 H -0.20 0.08 -0.01 -0.55 8.53 7.86 2hwf11 ASN 159 HA -0.13 0.04 0.47 -0.75 4.76 4.40 2hwf11 ASN 159 HB2 -0.05 0.02 0.08 -0.04 2.88 2.90 2hwf11 ASN 159 HB3 -0.16 -0.04 0.11 -0.04 2.79 2.66 2hwf11 ASN 159 HD21 0.02 -0.05 0.15 -0.04 7.03 7.11 2hwf11 ASN 159 HD22 0.04 0.00 1.60 -0.04 7.74 9.34 2hwf11 ASP 160 H 0.55 0.30 0.08 -0.55 8.40 8.78 2hwf11 ASP 160 HA 0.09 0.16 0.62 -0.75 4.63 4.75 2hwf11 ASP 160 HB2 -0.01 0.11 0.18 -0.04 2.71 2.94 2hwf11 ASP 160 HB3 -0.24 -0.24 0.23 -0.04 2.70 2.40 2hwf11 PHE 161 H -0.22 -0.84 0.30 -0.55 8.34 7.02 2hwf11 PHE 161 HA 0.07 0.14 0.38 -0.75 4.62 4.46 2hwf11 PHE 161 HB2 0.02 0.03 0.15 -0.04 3.15 3.31 2hwf11 PHE 161 HB3 0.02 0.20 -0.28 -0.04 3.06 2.96 2hwf11 PHE 161 HD2 -0.01 -0.00 -0.14 -0.04 7.28 7.09 2hwf11 PHE 161 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 2hwf11 PHE 161 HZ -0.03 0.02 -0.04 -0.04 7.32 7.23 2hwf11 SER 162 H -0.42 -0.71 0.27 -0.55 8.46 7.05 2hwf11 SER 162 HA -0.38 0.15 0.56 -0.75 4.49 4.07 2hwf11 SER 162 HB2 -0.72 0.17 0.06 -0.04 3.95 3.41 2hwf11 SER 162 HB3 -0.57 0.17 0.12 -0.04 3.93 3.61 2hwf11 TRP 163 H 0.11 0.01 -0.32 -0.55 7.97 7.22 2hwf11 TRP 163 HA -0.01 0.28 0.68 -0.75 4.62 4.81 2hwf11 TRP 163 HB2 -0.03 -0.04 -0.04 -0.04 3.23 3.08 2hwf11 TRP 163 HB3 -0.01 0.05 0.07 -0.04 3.23 3.31 2hwf11 TRP 163 HD1 -0.16 -0.59 0.21 -0.04 7.22 6.63 2hwf11 TRP 163 HE1 -0.47 -0.22 -0.07 -0.04 10.20 9.41 2hwf11 TRP 163 HE3 -0.04 -0.07 -0.07 -0.04 7.59 7.37 2hwf11 TRP 163 HZ2 -0.38 -0.11 -0.02 -0.04 7.44 6.88 2hwf11 TRP 163 HZ3 -0.04 0.05 -0.17 -0.04 7.13 6.92 2hwf11 TRP 163 HH2 0.06 0.26 0.02 -0.04 7.19 7.48 2hwf11 GLN 164 H 0.08 0.07 -0.63 -0.55 8.47 7.44 2hwf11 GLN 164 HA 0.16 0.18 0.65 -0.75 4.36 4.60 2hwf11 GLN 164 HB2 0.12 0.04 0.08 -0.04 2.15 2.36 2hwf11 GLN 164 HB3 0.10 -0.00 0.03 -0.04 2.02 2.12 2hwf11 GLN 164 HG2 0.13 0.01 -0.05 -0.04 2.40 2.45 2hwf11 GLN 164 HG3 0.18 -0.15 -0.16 -0.04 2.39 2.21 2hwf11 GLN 164 HE21 0.18 -0.07 0.06 -0.04 6.97 7.10 2hwf11 GLN 164 HE22 0.34 0.58 0.21 -0.04 7.69 8.77 2hwf11 SER 165 H 0.04 0.09 -0.20 -0.55 8.46 7.84 2hwf11 SER 165 HA 0.01 0.03 0.23 -0.75 4.49 4.01 2hwf11 SER 165 HB2 0.13 0.17 -0.21 -0.04 3.95 3.99 2hwf11 SER 165 HB3 0.10 0.14 0.05 -0.04 3.93 4.18 2hwf11 GLY 166 H 0.05 0.05 -0.22 -0.55 8.43 7.76 2hwf11 GLY 166 HA2 0.05 0.12 0.22 -0.51 4.01 3.88 2hwf11 GLY 166 HA3 0.05 -0.02 0.24 -0.51 4.01 3.77 2hwf11 THR 167 H 0.02 -0.12 -0.69 -0.55 8.28 6.94 2hwf11 THR 167 HA 0.03 0.17 0.49 -0.75 4.39 4.32 2hwf11 THR 167 HB 0.02 0.09 -0.15 -0.04 4.32 4.24 2hwf11 THR 167 HG23 0.01 -0.03 -0.10 -0.04 1.22 1.06 2hwf11 ASN 168 H 0.04 0.46 0.01 -0.55 8.53 8.50 2hwf11 ASN 168 HA 0.03 0.15 0.80 -0.75 4.76 4.99 2hwf11 ASN 168 HB2 -0.01 -0.24 -0.01 -0.04 2.88 2.58 2hwf11 ASN 168 HB3 0.00 0.15 -0.00 -0.04 2.79 2.90 2hwf11 ASN 168 HD21 -0.15 -0.03 0.11 -0.04 7.03 6.92 2hwf11 ASN 168 HD22 -0.08 0.12 0.15 -0.04 7.74 7.90 2hwf11 MET 169 H 0.12 0.23 0.17 -0.55 8.47 8.45 2hwf11 MET 169 HA 0.16 0.27 1.19 -0.75 4.52 5.38 2hwf11 MET 169 HB2 0.16 0.03 -0.03 -0.04 2.15 2.27 2hwf11 MET 169 HB3 0.24 -0.03 0.11 -0.04 2.03 2.32 2hwf11 MET 169 HG2 0.23 -0.00 -0.08 -0.04 2.63 2.74 2hwf11 MET 169 HG3 0.22 -0.00 -0.05 -0.04 2.56 2.69 2hwf11 MET 169 HE3 0.33 0.00 -0.21 -0.04 2.10 2.18 2hwf11 SER 170 H 0.22 0.30 0.18 -0.55 8.46 8.61 2hwf11 SER 170 HA 0.33 0.31 0.76 -0.75 4.49 5.14 2hwf11 SER 170 HB2 0.50 0.01 -0.02 -0.04 3.95 4.40 2hwf11 SER 170 HB3 0.46 0.01 -0.15 -0.04 3.93 4.20 2hwf11 ILE 171 H 0.33 0.75 0.33 -0.55 8.25 9.11 2hwf11 ILE 171 HA 0.29 0.07 0.78 -0.75 4.18 4.57 2hwf11 ILE 171 HB 0.10 -0.00 0.01 -0.04 1.89 1.96 2hwf11 ILE 171 HG12 -0.02 -0.02 -0.22 -0.04 1.49 1.19 2hwf11 ILE 171 HG13 0.06 0.03 0.04 -0.04 1.21 1.31 2hwf11 ILE 171 HG23 0.03 0.01 0.12 -0.04 0.93 1.05 2hwf11 ILE 171 HD13 -0.41 -0.03 -0.08 -0.04 0.88 0.32 2hwf11 PHE 172 H 0.39 0.20 0.20 -0.55 8.34 8.57 2hwf11 PHE 172 HA 0.25 0.43 1.09 -0.75 4.62 5.63 2hwf11 PHE 172 HB2 0.12 -0.03 0.12 -0.04 3.15 3.33 2hwf11 PHE 172 HB3 0.14 -0.05 -0.03 -0.04 3.06 3.09 2hwf11 PHE 172 HD2 0.14 -0.14 -0.53 -0.04 7.28 6.71 2hwf11 PHE 172 HE2 0.13 -0.03 -0.15 -0.04 7.38 7.29 2hwf11 PHE 172 HZ 0.14 0.06 -0.10 -0.04 7.32 7.37 2hwf11 TRP 173 H 0.39 0.35 0.27 -0.55 7.97 8.43 2hwf11 TRP 173 HA 0.06 0.15 0.79 -0.75 4.62 4.86 2hwf11 TRP 173 HB2 -0.02 0.09 -0.06 -0.04 3.23 3.19 2hwf11 TRP 173 HB3 0.05 -0.09 -0.01 -0.04 3.23 3.14 2hwf11 TRP 173 HD1 -0.06 0.02 0.05 -0.04 7.22 7.19 2hwf11 TRP 173 HE1 -0.09 -0.00 -0.12 -0.04 10.20 9.94 2hwf11 TRP 173 HE3 0.04 -0.04 -0.49 -0.04 7.59 7.06 2hwf11 TRP 173 HZ2 -0.02 0.11 -0.10 -0.04 7.44 7.38 2hwf11 TRP 173 HZ3 0.02 0.05 -0.05 -0.04 7.13 7.11 2hwf11 TRP 173 HH2 0.07 -0.05 -0.11 -0.04 7.19 7.06 2hwf11 GLN 174 H -0.17 0.27 0.12 -0.55 8.47 8.15 2hwf11 GLN 174 HA 0.02 0.16 0.83 -0.75 4.36 4.61 2hwf11 GLN 174 HB2 -0.14 -0.02 -0.01 -0.04 2.15 1.94 2hwf11 GLN 174 HB3 0.08 -0.02 -0.05 -0.04 2.02 1.98 2hwf11 GLN 174 HG2 -0.08 -0.04 0.04 -0.04 2.40 2.29 2hwf11 GLN 174 HG3 -0.10 0.16 -0.33 -0.04 2.39 2.08 2hwf11 GLN 174 HE21 0.11 0.01 -0.02 -0.04 6.97 7.02 2hwf11 GLN 174 HE22 0.11 -0.01 -0.02 -0.04 7.69 7.72 2hwf11 HIS 175 H -0.08 0.23 0.10 -0.55 8.41 8.11 2hwf11 HIS 175 HA -0.78 -0.02 0.41 -0.75 4.63 3.49 2hwf11 HIS 175 HB2 0.05 0.05 0.18 -0.04 3.26 3.51 2hwf11 HIS 175 HB3 -0.17 -0.10 0.23 -0.04 3.20 3.12 2hwf11 HIS 175 HD2 0.05 -0.00 0.01 -0.04 6.97 6.99 2hwf11 HIS 175 HE1 0.02 -0.09 0.03 -0.04 7.75 7.67 2hwf11 GLY 176 H -0.64 0.19 0.09 -0.55 8.43 7.52 2hwf11 GLY 176 HA2 -0.37 -0.04 0.36 -0.51 4.01 3.45 2hwf11 GLY 176 HA3 -0.32 0.10 0.77 -0.51 4.01 4.05 2hwf11 GLN 177 H -0.39 0.24 -0.01 -0.55 8.47 7.77 2hwf11 GLN 177 HA -0.22 -0.00 0.39 -0.75 4.36 3.77 2hwf11 GLN 177 HB2 -0.41 -0.00 0.18 -0.04 2.15 1.88 2hwf11 GLN 177 HB3 -0.22 0.08 0.07 -0.04 2.02 1.91 2hwf11 GLN 177 HG2 -0.13 -0.03 0.08 -0.04 2.40 2.27 2hwf11 GLN 177 HG3 -0.09 -0.01 0.07 -0.04 2.39 2.32 2hwf11 GLN 177 HE21 -0.11 -0.00 -0.05 -0.04 6.97 6.77 2hwf11 GLN 177 HE22 -0.15 0.02 0.01 -0.04 7.69 7.53 2hwf11 PRO 178 HA -0.34 0.07 0.37 -0.51 4.44 4.03 2hwf11 PRO 178 HB2 0.03 0.11 -0.01 -0.04 2.28 2.36 2hwf11 PRO 178 HB3 -0.03 -0.00 0.16 -0.04 2.02 2.11 2hwf11 PRO 178 HG2 -0.03 0.03 0.05 -0.04 2.03 2.04 2hwf11 PRO 178 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 2hwf11 PRO 178 HD2 -0.11 0.06 0.19 -0.04 3.68 3.77 2hwf11 PRO 178 HD3 -0.13 0.11 0.22 -0.04 3.65 3.81 2hwf11 PHE 179 H -0.03 0.06 0.14 -0.55 8.34 7.95 2hwf11 PHE 179 HA 0.37 0.08 0.42 -0.75 4.62 4.74 2hwf11 PHE 179 HB2 0.06 -0.09 0.13 -0.04 3.15 3.22 2hwf11 PHE 179 HB3 0.09 0.43 0.15 -0.04 3.06 3.69 2hwf11 PHE 179 HD2 0.09 0.02 0.14 -0.04 7.28 7.49 2hwf11 PHE 179 HE2 0.06 -0.01 0.02 -0.04 7.38 7.42 2hwf11 PHE 179 HZ 0.04 -0.03 0.01 -0.04 7.32 7.31 2hwf11 PRO 180 HA 0.06 0.06 0.47 -0.51 4.44 4.52 2hwf11 PRO 180 HB2 -0.23 -0.05 -0.09 -0.04 2.28 1.88 2hwf11 PRO 180 HB3 -0.01 0.04 0.03 -0.04 2.02 2.05 2hwf11 PRO 180 HG2 -0.24 -0.05 -0.00 -0.04 2.03 1.69 2hwf11 PRO 180 HG3 0.28 0.05 -0.04 -0.04 2.03 2.28 2hwf11 PRO 180 HD2 0.31 0.07 0.14 -0.04 3.68 4.16 2hwf11 PRO 180 HD3 1.07 0.34 0.23 -0.04 3.65 5.25 2hwf11 ARG 181 H 0.00 0.16 0.07 -0.55 8.46 8.15 2hwf11 ARG 181 HA 0.03 -0.02 0.41 -0.75 4.34 4.01 2hwf11 ARG 181 HB2 0.07 0.05 -0.08 -0.04 1.90 1.90 2hwf11 ARG 181 HB3 0.08 -0.07 0.15 -0.04 1.80 1.91 2hwf11 ARG 181 HG2 0.13 0.47 0.20 -0.04 1.67 2.42 2hwf11 ARG 181 HG3 0.06 -0.16 0.10 -0.04 1.67 1.63 2hwf11 ARG 181 HD2 0.07 -0.07 -0.03 -0.04 3.22 3.15 2hwf11 ARG 181 HD3 0.06 -0.06 -0.08 -0.04 3.22 3.10 2hwf11 PHE 182 H 0.53 0.06 0.01 -0.55 8.34 8.39 2hwf11 PHE 182 HA 0.05 0.22 0.91 -0.75 4.62 5.04 2hwf11 PHE 182 HB2 0.05 0.00 0.18 -0.04 3.15 3.34 2hwf11 PHE 182 HB3 0.06 -0.01 -0.02 -0.04 3.06 3.05 2hwf11 PHE 182 HD2 0.06 -0.05 0.00 -0.04 7.28 7.25 2hwf11 PHE 182 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 2hwf11 PHE 182 HZ 0.05 0.00 -0.11 -0.04 7.32 7.22 2hwf11 SER 183 H 0.06 0.14 0.17 -0.55 8.46 8.29 2hwf11 SER 183 HA 0.01 0.29 1.52 -0.75 4.49 5.55 2hwf11 SER 183 HB2 0.04 -0.08 0.02 -0.04 3.95 3.88 2hwf11 SER 183 HB3 0.04 -0.01 -0.00 -0.04 3.93 3.92 2hwf11 ILE 184 H 0.01 0.08 0.08 -0.55 8.25 7.87 2hwf11 ILE 184 HA -0.05 0.05 0.69 -0.75 4.18 4.12 2hwf11 ILE 184 HB -0.08 0.02 -0.08 -0.04 1.89 1.71 2hwf11 ILE 184 HG12 -0.32 0.02 0.42 -0.04 1.49 1.58 2hwf11 ILE 184 HG13 -0.40 -0.37 -0.82 -0.04 1.21 -0.42 2hwf11 ILE 184 HG23 -0.13 0.06 -0.18 -0.04 0.93 0.64 2hwf11 ILE 184 HD13 -0.56 -0.06 -0.10 -0.04 0.88 0.11 2hwf11 PRO 185 HA 0.11 -0.01 0.09 -0.51 4.44 4.12 2hwf11 PRO 185 HB2 0.08 0.52 -0.17 -0.04 2.28 2.67 2hwf11 PRO 185 HB3 0.09 -0.04 0.14 -0.04 2.02 2.17 2hwf11 PRO 185 HG2 0.02 0.09 -0.06 -0.04 2.03 2.04 2hwf11 PRO 185 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 2hwf11 PRO 185 HD2 -0.04 0.14 0.10 -0.04 3.68 3.83 2hwf11 PRO 185 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 2hwf11 PHE 186 H 0.21 0.11 0.12 -0.55 8.34 8.23 2hwf11 PHE 186 HA -0.13 0.23 0.67 -0.75 4.62 4.64 2hwf11 PHE 186 HB2 -0.12 -0.07 -0.04 -0.04 3.15 2.88 2hwf11 PHE 186 HB3 -0.07 0.00 0.12 -0.04 3.06 3.07 2hwf11 PHE 186 HD2 -0.37 -0.16 -0.07 -0.04 7.28 6.63 2hwf11 PHE 186 HE2 -0.45 -0.04 -0.19 -0.04 7.38 6.67 2hwf11 PHE 186 HZ -0.29 0.17 -0.61 -0.04 7.32 6.55 2hwf11 LEU 187 H -0.41 0.14 0.01 -0.55 8.37 7.57 2hwf11 LEU 187 HA -0.15 0.16 0.53 -0.75 4.35 4.14 2hwf11 LEU 187 HB2 -0.10 -0.36 0.24 -0.04 1.64 1.37 2hwf11 LEU 187 HB3 -0.08 0.08 0.07 -0.04 1.64 1.68 2hwf11 LEU 187 HG -0.08 0.21 -0.08 -0.04 1.64 1.64 2hwf11 LEU 187 HD13 -0.10 -0.00 0.00 -0.04 0.93 0.78 2hwf11 LEU 187 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.70 2hwf11 SER 188 H -0.13 0.08 0.07 -0.55 8.46 7.93 2hwf11 SER 188 HA -0.03 -0.00 0.29 -0.75 4.49 3.99 2hwf11 SER 188 HB2 -1.35 0.07 -0.58 -0.04 3.95 2.05 2hwf11 SER 188 HB3 -0.08 -0.71 0.08 -0.04 3.93 3.17 2hwf11 ILE 189 H 0.01 0.19 -0.08 -0.55 8.25 7.82 2hwf11 ILE 189 HA 0.04 0.10 0.35 -0.75 4.18 3.92 2hwf11 ILE 189 HB 0.01 0.21 0.23 -0.04 1.89 2.29 2hwf11 ILE 189 HG12 0.02 -0.10 0.04 -0.04 1.49 1.41 2hwf11 ILE 189 HG13 0.02 0.01 -0.05 -0.04 1.21 1.14 2hwf11 ILE 189 HG23 0.03 -0.10 -0.07 -0.04 0.93 0.75 2hwf11 ILE 189 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 2hwf11 ALA 190 H 0.03 0.12 0.15 -0.55 8.40 8.15 2hwf11 ALA 190 HA -0.01 0.12 0.59 -0.75 4.34 4.29 2hwf11 ALA 190 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 2hwf11 SER 191 H -0.13 0.12 0.20 -0.55 8.46 8.10 2hwf11 SER 191 HA -0.35 0.04 0.39 -0.75 4.49 3.82 2hwf11 SER 191 HB2 -0.44 0.05 -0.11 -0.04 3.95 3.41 2hwf11 SER 191 HB3 -0.29 0.01 0.07 -0.04 3.93 3.68 2hwf11 ALA 192 H -0.23 0.32 0.18 -0.55 8.40 8.12 2hwf11 ALA 192 HA -0.03 0.02 0.75 -0.75 4.34 4.32 2hwf11 ALA 192 HB3 -0.29 0.26 0.04 -0.04 1.41 1.39 2hwf11 TYR 193 H 0.04 0.27 0.19 -0.55 8.29 8.24 2hwf11 TYR 193 HA -0.02 0.03 0.54 -0.75 4.56 4.36 2hwf11 TYR 193 HB2 0.09 -0.02 -0.06 -0.04 3.06 3.03 2hwf11 TYR 193 HB3 0.01 0.07 -0.16 -0.04 2.98 2.86 2hwf11 TYR 193 HD2 -0.46 0.02 -0.06 -0.04 7.15 6.61 2hwf11 TYR 193 HE2 -0.72 0.04 0.02 -0.04 6.85 6.15 2hwf11 TYR 194 H 0.23 0.13 0.17 -0.55 8.29 8.27 2hwf11 TYR 194 HA 0.26 0.06 0.57 -0.75 4.56 4.69 2hwf11 TYR 194 HB2 0.01 -0.09 0.20 -0.04 3.06 3.14 2hwf11 TYR 194 HB3 0.05 0.12 0.13 -0.04 2.98 3.23 2hwf11 TYR 194 HD2 0.07 0.08 0.13 -0.04 7.15 7.38 2hwf11 TYR 194 HE2 -0.02 -0.02 0.02 -0.04 6.85 6.80 2hwf11 MET 195 H 0.30 0.40 0.45 -0.55 8.47 9.08 2hwf11 MET 195 HA -0.03 -0.03 0.43 -0.75 4.52 4.14 2hwf11 MET 195 HB2 0.25 0.15 -0.13 -0.04 2.15 2.37 2hwf11 MET 195 HB3 0.07 0.05 0.18 -0.04 2.03 2.29 2hwf11 MET 195 HG2 0.39 -0.10 -0.28 -0.04 2.63 2.60 2hwf11 MET 195 HG3 0.21 0.11 -0.11 -0.04 2.56 2.72 2hwf11 MET 195 HE3 0.38 -0.03 -0.09 -0.04 2.10 2.32 2hwf11 PHE 196 H 0.29 0.17 -0.29 -0.55 8.34 7.96 2hwf11 PHE 196 HA 0.11 0.02 0.35 -0.75 4.62 4.34 2hwf11 PHE 196 HB2 0.10 -0.02 -0.12 -0.04 3.15 3.07 2hwf11 PHE 196 HB3 0.11 -0.16 0.14 -0.04 3.06 3.12 2hwf11 PHE 196 HD2 0.07 -0.15 -0.07 -0.04 7.28 7.09 2hwf11 PHE 196 HE2 0.10 0.04 -0.08 -0.04 7.38 7.40 2hwf11 PHE 196 HZ 0.10 0.09 0.06 -0.04 7.32 7.54 2hwf11 TYR 197 H 0.38 0.34 0.14 -0.55 8.29 8.60 2hwf11 TYR 197 HA 0.05 0.09 0.48 -0.75 4.56 4.42 2hwf11 TYR 197 HB2 -0.11 0.16 -0.44 -0.04 3.06 2.63 2hwf11 TYR 197 HB3 -0.03 -0.11 -0.34 -0.04 2.98 2.47 2hwf11 TYR 197 HD2 -0.11 -0.31 0.07 -0.04 7.15 6.76 2hwf11 TYR 197 HE2 -0.09 0.07 -0.11 -0.04 6.85 6.68 2hwf11 ASP 198 H 0.65 0.19 0.03 -0.55 8.40 8.72 2hwf11 ASP 198 HA 0.29 0.22 0.81 -0.75 4.63 5.20 2hwf11 ASP 198 HB2 0.18 -0.01 -0.05 -0.04 2.71 2.80 2hwf11 ASP 198 HB3 0.14 0.01 0.15 -0.04 2.70 2.96 2hwf11 GLY 199 H -0.70 0.09 -0.14 -0.55 8.43 7.13 2hwf11 GLY 199 HA2 -0.04 0.20 0.74 -0.51 4.01 4.41 2hwf11 GLY 199 HA3 -0.72 0.03 0.31 -0.51 4.01 3.12 2hwf11 TYR 200 H 0.03 0.21 0.18 -0.55 8.29 8.16 2hwf11 TYR 200 HA -0.09 0.34 1.00 -0.75 4.56 5.07 2hwf11 TYR 200 HB2 -0.10 -0.04 -0.01 -0.04 3.06 2.87 2hwf11 TYR 200 HB3 -0.05 -0.05 0.12 -0.04 2.98 2.95 2hwf11 TYR 200 HD2 -0.16 -0.12 -0.39 -0.04 7.15 6.44 2hwf11 TYR 200 HE2 -0.44 0.03 -0.18 -0.04 6.85 6.22 2hwf11 ASP 201 H 0.07 0.52 0.31 -0.55 8.40 8.76 2hwf11 ASP 201 HA 0.02 0.11 0.50 -0.75 4.63 4.51 2hwf11 ASP 201 HB2 0.04 -0.23 0.28 -0.04 2.71 2.75 2hwf11 ASP 201 HB3 0.02 0.03 -0.06 -0.04 2.70 2.65 2hwf11 GLY 202 H 0.08 0.23 0.06 -0.55 8.43 8.25 2hwf11 GLY 202 HA2 0.01 0.16 0.29 -0.51 4.01 3.96 2hwf11 GLY 202 HA3 0.01 0.02 0.40 -0.51 4.01 3.94 2hwf11 ASP 203 H -0.02 0.18 0.13 -0.55 8.40 8.14 2hwf11 ASP 203 HA -0.08 0.15 0.39 -0.75 4.63 4.33 2hwf11 ASP 203 HB2 -0.03 -0.02 0.02 -0.04 2.71 2.64 2hwf11 ASP 203 HB3 -0.04 0.03 0.07 -0.04 2.70 2.72 2hwf11 ASN 204 H -0.00 -0.01 -0.33 -0.55 8.53 7.63 2hwf11 ASN 204 HA -0.01 0.09 0.46 -0.75 4.76 4.55 2hwf11 ASN 204 HB2 0.00 0.04 0.03 -0.04 2.88 2.91 2hwf11 ASN 204 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.68 2hwf11 ASN 204 HD21 0.00 0.06 -0.06 -0.04 7.03 6.99 2hwf11 ASN 204 HD22 0.00 0.01 -0.06 -0.04 7.74 7.65 2hwf11 THR 205 H -0.01 0.19 0.19 -0.55 8.28 8.11 2hwf11 THR 205 HA 0.00 0.15 0.42 -0.75 4.39 4.21 2hwf11 THR 205 HB -0.02 0.03 0.15 -0.04 4.32 4.45 2hwf11 THR 205 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 2hwf11 SER 206 H 0.02 -0.06 -2.12 -0.55 8.46 5.76 2hwf11 SER 206 HA 0.03 0.20 0.61 -0.75 4.49 4.57 2hwf11 SER 206 HB2 0.01 -0.06 -0.11 -0.04 3.95 3.75 2hwf11 SER 206 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 2hwf11 SER 207 H 0.07 0.70 0.09 -0.55 8.46 8.77 2hwf11 SER 207 HA 0.04 0.10 0.66 -0.75 4.49 4.53 2hwf11 SER 207 HB2 0.10 0.42 0.17 -0.04 3.95 4.59 2hwf11 SER 207 HB3 0.11 -0.20 0.22 -0.04 3.93 4.02 2hwf11 LYS 208 H 0.02 0.04 0.23 -0.55 8.42 8.15 2hwf11 LYS 208 HA -0.04 0.18 0.51 -0.75 4.32 4.22 2hwf11 LYS 208 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.80 2hwf11 LYS 208 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.70 2hwf11 LYS 208 HG2 -0.02 0.08 -0.01 -0.04 1.46 1.47 2hwf11 LYS 208 HG3 -0.01 -0.05 0.09 -0.04 1.46 1.45 2hwf11 LYS 208 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2hwf11 LYS 208 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.58 2hwf11 LYS 208 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2hwf11 LYS 208 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2hwf11 TYR 209 H -0.17 0.23 0.06 -0.55 8.29 7.86 2hwf11 TYR 209 HA -0.62 0.24 0.89 -0.75 4.56 4.32 2hwf11 TYR 209 HB2 -2.98 0.02 -0.09 -0.04 3.06 -0.03 2hwf11 TYR 209 HB3 -0.74 -0.00 -0.00 -0.04 2.98 2.19 2hwf11 TYR 209 HD2 -0.40 0.15 -0.05 -0.04 7.15 6.81 2hwf11 TYR 209 HE2 -0.06 0.07 0.06 -0.04 6.85 6.88 2hwf11 GLY 210 H -0.22 0.27 0.16 -0.55 8.43 8.09 2hwf11 GLY 210 HA2 -0.32 0.17 0.35 -0.51 4.01 3.69 2hwf11 GLY 210 HA3 -0.31 0.14 0.56 -0.51 4.01 3.89 2hwf11 SER 211 H -0.06 0.24 0.09 -0.55 8.46 8.18 2hwf11 SER 211 HA 0.05 -0.00 0.40 -0.75 4.49 4.19 2hwf11 SER 211 HB2 -0.10 0.16 0.11 -0.04 3.95 4.08 2hwf11 SER 211 HB3 0.05 -0.05 -0.11 -0.04 3.93 3.78 2hwf11 VAL 212 H -0.10 0.26 0.17 -0.55 8.24 8.01 2hwf11 VAL 212 HA -0.42 0.26 0.54 -0.75 4.13 3.76 2hwf11 VAL 212 HB -0.24 0.10 0.11 -0.04 2.12 2.04 2hwf11 VAL 212 HG13 -0.44 0.02 -0.45 -0.04 0.97 0.06 2hwf11 VAL 212 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.59 2hwf11 VAL 213 H -0.02 -0.09 0.34 -0.55 8.24 7.92 2hwf11 VAL 213 HA -0.00 0.20 0.64 -0.75 4.13 4.21 2hwf11 VAL 213 HB 0.03 0.17 0.19 -0.04 2.12 2.46 2hwf11 VAL 213 HG13 0.20 0.01 -0.28 -0.04 0.97 0.86 2hwf11 VAL 213 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.66 2hwf11 THR 214 H 0.08 -0.01 0.08 -0.55 8.28 7.87 2hwf11 THR 214 HA 0.08 0.22 0.67 -0.75 4.39 4.60 2hwf11 THR 214 HB 0.02 0.04 0.12 -0.04 4.32 4.46 2hwf11 THR 214 HG23 -0.18 -0.00 0.04 -0.04 1.22 1.04 2hwf11 ASN 215 H -0.03 0.09 -0.56 -0.55 8.53 7.48 2hwf11 ASN 215 HA -0.04 0.11 0.79 -0.75 4.76 4.87 2hwf11 ASN 215 HB2 -0.16 0.09 0.05 -0.04 2.88 2.82 2hwf11 ASN 215 HB3 -0.14 0.01 0.00 -0.04 2.79 2.62 2hwf11 ASN 215 HD21 0.02 0.32 -0.03 -0.04 7.03 7.30 2hwf11 ASN 215 HD22 -0.12 -0.00 -0.08 -0.04 7.74 7.51 2hwf11 ASP 216 H -0.05 0.18 -0.14 -0.55 8.40 7.84 2hwf11 ASP 216 HA -0.09 0.23 0.57 -0.75 4.63 4.58 2hwf11 ASP 216 HB2 -0.05 0.13 -0.14 -0.04 2.71 2.60 2hwf11 ASP 216 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.69 2hwf11 MET 217 H -0.11 0.22 -0.06 -0.55 8.47 7.98 2hwf11 MET 217 HA -0.03 0.08 0.47 -0.75 4.52 4.29 2hwf11 MET 217 HB2 -0.02 0.08 0.17 -0.04 2.15 2.33 2hwf11 MET 217 HB3 -0.03 -0.04 0.13 -0.04 2.03 2.06 2hwf11 MET 217 HG2 -0.12 -0.18 0.04 -0.04 2.63 2.33 2hwf11 MET 217 HG3 -0.18 0.14 -0.04 -0.04 2.56 2.44 2hwf11 MET 217 HE3 -0.39 -0.02 0.02 -0.04 2.10 1.68 2hwf11 GLY 218 H -0.08 0.40 -0.61 -0.55 8.43 7.59 2hwf11 GLY 218 HA2 -0.12 -0.04 0.09 -0.51 4.01 3.44 2hwf11 GLY 218 HA3 -0.18 0.09 0.34 -0.51 4.01 3.76 2hwf11 THR 219 H -0.17 0.53 0.30 -0.55 8.28 8.39 2hwf11 THR 219 HA -0.11 0.03 0.95 -0.75 4.39 4.51 2hwf11 THR 219 HB -0.11 0.06 -0.08 -0.04 4.32 4.15 2hwf11 THR 219 HG23 -0.12 0.01 -0.15 -0.04 1.22 0.92 2hwf11 ILE 220 H 0.08 0.42 0.26 -0.55 8.25 8.47 2hwf11 ILE 220 HA 0.15 0.17 1.01 -0.75 4.18 4.76 2hwf11 ILE 220 HB 0.39 -0.01 -0.02 -0.04 1.89 2.21 2hwf11 ILE 220 HG12 0.40 -0.07 -0.05 -0.04 1.49 1.73 2hwf11 ILE 220 HG13 0.28 0.06 -0.78 -0.04 1.21 0.73 2hwf11 ILE 220 HG23 0.33 0.04 -0.05 -0.04 0.93 1.21 2hwf11 ILE 220 HD13 0.35 -0.01 -0.21 -0.04 0.88 0.97 2hwf11 CYS 221 H 0.07 0.69 0.32 -0.55 8.50 9.03 2hwf11 CYS 221 HA 0.23 0.17 1.09 -0.75 4.58 5.32 2hwf11 CYS 221 HB2 -0.30 0.00 0.17 -0.04 2.97 2.80 2hwf11 CYS 221 HB3 0.29 0.07 0.14 -0.04 2.97 3.43 2hwf11 SER 222 H 0.28 0.37 0.21 -0.55 8.46 8.77 2hwf11 SER 222 HA 0.02 0.18 0.85 -0.75 4.49 4.78 2hwf11 SER 222 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2hwf11 SER 222 HB3 -0.04 -0.19 0.10 -0.04 3.93 3.76 2hwf11 ARG 223 H -0.27 0.02 0.09 -0.55 8.46 7.75 2hwf11 ARG 223 HA -0.25 0.05 0.56 -0.75 4.34 3.94 2hwf11 ARG 223 HB2 -1.17 -0.01 0.41 -0.04 1.90 1.10 2hwf11 ARG 223 HB3 -1.20 0.21 -0.30 -0.04 1.80 0.46 2hwf11 ARG 223 HG2 -0.77 -0.09 -0.23 -0.04 1.67 0.54 2hwf11 ARG 223 HG3 -0.63 0.02 -0.44 -0.04 1.67 0.57 2hwf11 ARG 223 HD2 -1.05 -0.09 -0.20 -0.04 3.22 1.85 2hwf11 ARG 223 HD3 -3.06 0.12 -0.01 -0.04 3.22 0.22 2hwf11 ILE 224 H -0.22 0.35 0.23 -0.55 8.25 8.07 2hwf11 ILE 224 HA -0.17 0.04 0.90 -0.75 4.18 4.20 2hwf11 ILE 224 HB -0.12 -0.11 0.09 -0.04 1.89 1.71 2hwf11 ILE 224 HG12 0.01 0.08 -0.36 -0.04 1.49 1.18 2hwf11 ILE 224 HG13 -0.02 0.06 -0.07 -0.04 1.21 1.14 2hwf11 ILE 224 HG23 -0.03 0.06 0.23 -0.04 0.93 1.14 2hwf11 ILE 224 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.81 2hwf11 VAL 225 H -0.17 0.12 -0.04 -0.55 8.24 7.59 2hwf11 VAL 225 HA -0.16 0.07 0.27 -0.75 4.13 3.55 2hwf11 VAL 225 HB 0.00 -0.25 0.12 -0.04 2.12 1.94 2hwf11 VAL 225 HG13 0.03 0.04 -0.03 -0.04 0.97 0.96 2hwf11 VAL 225 HG23 -0.20 0.03 -0.19 -0.04 0.95 0.55 2hwf11 THR 226 H 0.04 0.04 0.05 -0.55 8.28 7.87 2hwf11 THR 226 HA 0.09 -0.03 0.31 -0.75 4.39 4.00 2hwf11 THR 226 HB 0.10 0.14 0.02 -0.04 4.32 4.54 2hwf11 THR 226 HG23 0.13 -0.00 0.05 -0.04 1.22 1.36 2hwf11 GLU 227 H 0.07 1.72 0.41 -0.55 8.60 10.25 2hwf11 GLU 227 HA 0.14 -0.03 0.33 -0.75 4.29 3.97 2hwf11 GLU 227 HB2 0.07 -0.10 -0.61 -0.04 2.09 1.41 2hwf11 GLU 227 HB3 0.10 0.19 0.39 -0.04 1.99 2.64 2hwf11 GLU 227 HG2 0.09 0.01 0.10 -0.04 2.34 2.50 2hwf11 GLU 227 HG3 0.16 -0.01 0.14 -0.04 2.34 2.59 2hwf11 LYS 228 H 0.25 0.04 0.19 -0.55 8.42 8.34 2hwf11 LYS 228 HA -0.34 0.05 0.52 -0.75 4.32 3.80 2hwf11 LYS 228 HB2 0.12 -0.04 0.14 -0.04 1.87 2.05 2hwf11 LYS 228 HB3 -0.04 -0.03 0.10 -0.04 1.79 1.78 2hwf11 LYS 228 HG2 -0.20 -0.04 -0.08 -0.04 1.46 1.11 2hwf11 LYS 228 HG3 -0.54 0.01 0.13 -0.04 1.46 1.02 2hwf11 LYS 228 HD2 -0.15 0.05 0.12 -0.04 1.69 1.67 2hwf11 LYS 228 HD3 0.01 -0.08 0.05 -0.04 1.68 1.61 2hwf11 LYS 228 HE2 -0.00 -0.02 0.04 -0.04 2.99 2.96 2hwf11 LYS 228 HE3 -0.06 -0.08 -0.00 -0.04 2.99 2.80 2hwf11 GLN 229 H -1.83 0.18 0.19 -0.55 8.47 6.46 2hwf11 GLN 229 HA -0.31 0.14 0.74 -0.75 4.36 4.18 2hwf11 GLN 229 HB2 -0.66 -0.02 -0.08 -0.04 2.15 1.35 2hwf11 GLN 229 HB3 -0.23 -0.01 -0.04 -0.04 2.02 1.70 2hwf11 GLN 229 HG2 -0.08 0.04 -0.06 -0.04 2.40 2.26 2hwf11 GLN 229 HG3 0.01 0.11 -0.30 -0.04 2.39 2.17 2hwf11 GLN 229 HE21 0.07 -0.06 -0.11 -0.04 6.97 6.83 2hwf11 GLN 229 HE22 0.22 -0.05 -0.11 -0.04 7.69 7.71 2hwf11 LYS 230 H -0.19 0.13 0.09 -0.55 8.42 7.89 2hwf11 LYS 230 HA -0.17 0.13 0.59 -0.75 4.32 4.12 2hwf11 LYS 230 HB2 -0.08 0.03 0.09 -0.04 1.87 1.86 2hwf11 LYS 230 HB3 -0.07 -0.03 0.23 -0.04 1.79 1.88 2hwf11 LYS 230 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.27 2hwf11 LYS 230 HG3 -0.04 0.01 -0.10 -0.04 1.46 1.28 2hwf11 LYS 230 HD2 -0.04 0.02 0.00 -0.04 1.69 1.64 2hwf11 LYS 230 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 2hwf11 LYS 230 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2hwf11 LYS 230 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 2hwf11 LEU 231 H -0.04 0.11 0.14 -0.55 8.37 8.04 2hwf11 LEU 231 HA 0.02 -0.01 0.51 -0.75 4.35 4.12 2hwf11 LEU 231 HB2 0.01 0.48 0.26 -0.04 1.64 2.34 2hwf11 LEU 231 HB3 0.02 -0.16 0.06 -0.04 1.64 1.52 2hwf11 LEU 231 HG 0.00 -0.25 0.08 -0.04 1.64 1.44 2hwf11 LEU 231 HD13 0.00 0.04 0.06 -0.04 0.93 0.99 2hwf11 LEU 231 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 2hwf11 SER 232 H 0.06 0.06 0.13 -0.55 8.46 8.17 2hwf11 SER 232 HA 0.21 0.11 0.25 -0.75 4.49 4.31 2hwf11 SER 232 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 2hwf11 SER 232 HB3 -0.00 0.01 -0.11 -0.04 3.93 3.78 2hwf11 VAL 233 H -0.06 0.30 0.22 -0.55 8.24 8.15 2hwf11 VAL 233 HA -0.01 0.14 0.66 -0.75 4.13 4.16 2hwf11 VAL 233 HB -0.03 -0.03 0.03 -0.04 2.12 2.04 2hwf11 VAL 233 HG13 0.01 0.05 -0.17 -0.04 0.97 0.82 2hwf11 VAL 233 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 2hwf11 VAL 234 H -0.04 0.55 0.30 -0.55 8.24 8.50 2hwf11 VAL 234 HA -0.08 0.22 0.89 -0.75 4.13 4.40 2hwf11 VAL 234 HB -0.06 0.05 0.09 -0.04 2.12 2.16 2hwf11 VAL 234 HG13 -0.03 -0.02 -0.03 -0.04 0.97 0.84 2hwf11 VAL 234 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.68 2hwf11 ILE 235 H -0.09 0.54 0.35 -0.55 8.25 8.50 2hwf11 ILE 235 HA -0.07 0.35 1.23 -0.75 4.18 4.94 2hwf11 ILE 235 HB -0.11 -0.03 0.04 -0.04 1.89 1.75 2hwf11 ILE 235 HG12 -0.09 0.02 -0.13 -0.04 1.49 1.26 2hwf11 ILE 235 HG13 -0.06 0.03 -0.32 -0.04 1.21 0.82 2hwf11 ILE 235 HG23 -0.14 -0.00 -0.18 -0.04 0.93 0.57 2hwf11 ILE 235 HD13 -0.07 0.02 -0.09 -0.04 0.88 0.69 2hwf11 THR 236 H -0.08 0.35 0.16 -0.55 8.28 8.17 2hwf11 THR 236 HA -0.18 0.58 0.84 -0.75 4.39 4.88 2hwf11 THR 236 HB -0.13 0.04 -0.03 -0.04 4.32 4.16 2hwf11 THR 236 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 2hwf11 THR 237 H -0.16 0.36 0.00 -0.55 8.28 7.94 2hwf11 THR 237 HA -0.07 0.07 0.52 -0.75 4.39 4.16 2hwf11 THR 237 HB -0.04 -0.05 0.01 -0.04 4.32 4.20 2hwf11 THR 237 HG23 -0.12 -0.03 -0.03 -0.04 1.22 1.00 2hwf11 HIS 238 H 0.09 0.47 0.07 -0.55 8.41 8.50 2hwf11 HIS 238 HA -0.19 0.04 0.47 -0.75 4.63 4.19 2hwf11 HIS 238 HB2 0.04 0.10 0.12 -0.04 3.26 3.48 2hwf11 HIS 238 HB3 -0.04 -0.01 -0.02 -0.04 3.20 3.08 2hwf11 HIS 238 HD2 -0.01 0.14 0.04 -0.04 6.97 7.10 2hwf11 HIS 238 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.59 2hwf11 ILE 239 H -0.18 0.23 0.30 -0.55 8.25 8.05 2hwf11 ILE 239 HA 0.02 0.24 0.92 -0.75 4.18 4.60 2hwf11 ILE 239 HB -0.23 0.29 0.21 -0.04 1.89 2.12 2hwf11 ILE 239 HG12 0.06 -0.01 -0.03 -0.04 1.49 1.47 2hwf11 ILE 239 HG13 -0.03 0.22 -0.31 -0.04 1.21 1.05 2hwf11 ILE 239 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 2hwf11 ILE 239 HD13 -0.04 -0.05 -0.17 -0.04 0.88 0.58 2hwf11 TYR 240 H 0.15 0.55 0.27 -0.55 8.29 8.71 2hwf11 TYR 240 HA 0.04 0.20 0.42 -0.75 4.56 4.46 2hwf11 TYR 240 HB2 -0.01 0.11 -0.05 -0.04 3.06 3.07 2hwf11 TYR 240 HB3 -0.00 -0.04 -0.16 -0.04 2.98 2.73 2hwf11 TYR 240 HD2 -0.02 0.01 -0.45 -0.04 7.15 6.64 2hwf11 TYR 240 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.65 2hwf11 HIS 241 H 0.24 0.02 0.27 -0.55 8.41 8.39 2hwf11 HIS 241 HA 0.12 0.30 0.93 -0.75 4.63 5.23 2hwf11 HIS 241 HB2 0.08 0.00 -0.18 -0.04 3.26 3.12 2hwf11 HIS 241 HB3 0.06 0.04 0.04 -0.04 3.20 3.30 2hwf11 HIS 241 HD2 0.10 0.02 -0.12 -0.04 6.97 6.93 2hwf11 HIS 241 HE1 0.33 -0.03 -0.25 -0.04 7.75 7.75 2hwf11 LYS 242 H -0.37 0.74 0.29 -0.55 8.42 8.53 2hwf11 LYS 242 HA -0.16 0.24 0.65 -0.75 4.32 4.30 2hwf11 LYS 242 HB2 -0.06 -0.06 -0.26 -0.04 1.87 1.45 2hwf11 LYS 242 HB3 -0.10 -0.00 -0.06 -0.04 1.79 1.59 2hwf11 LYS 242 HG2 -0.10 -0.01 -0.45 -0.04 1.46 0.86 2hwf11 LYS 242 HG3 -0.09 -0.07 -0.28 -0.04 1.46 0.98 2hwf11 LYS 242 HD2 -0.05 0.20 -0.42 -0.04 1.69 1.38 2hwf11 LYS 242 HD3 -0.05 -0.07 -0.17 -0.04 1.68 1.35 2hwf11 LYS 242 HE2 -0.06 -0.06 -0.19 -0.04 2.99 2.64 2hwf11 LYS 242 HE3 -0.04 0.09 -0.11 -0.04 2.99 2.88 2hwf11 ALA 243 H -0.16 0.22 -0.02 -0.55 8.40 7.90 2hwf11 ALA 243 HA -0.02 0.25 0.78 -0.75 4.34 4.60 2hwf11 ALA 243 HB3 -0.38 0.00 -0.07 -0.04 1.41 0.92 2hwf11 LYS 244 H -0.04 0.75 0.26 -0.55 8.42 8.83 2hwf11 LYS 244 HA -0.13 0.08 0.91 -0.75 4.32 4.43 2hwf11 LYS 244 HB2 -0.57 -0.02 -0.00 -0.04 1.87 1.24 2hwf11 LYS 244 HB3 -0.18 0.02 -0.06 -0.04 1.79 1.54 2hwf11 LYS 244 HG2 -0.14 0.10 0.02 -0.04 1.46 1.40 2hwf11 LYS 244 HG3 -0.46 -0.04 -0.05 -0.04 1.46 0.87 2hwf11 LYS 244 HD2 -0.10 0.01 -0.09 -0.04 1.69 1.47 2hwf11 LYS 244 HD3 -0.06 -0.01 -0.13 -0.04 1.68 1.44 2hwf11 LYS 244 HE2 -0.02 -0.04 -0.14 -0.04 2.99 2.75 2hwf11 LYS 244 HE3 -0.07 -0.00 -0.09 -0.04 2.99 2.79 2hwf11 HIS 245 H 0.01 0.14 0.19 -0.55 8.41 8.21 2hwf11 HIS 245 HA 0.03 0.03 0.34 -0.75 4.63 4.28 2hwf11 HIS 245 HB2 0.09 -0.01 0.40 -0.04 3.26 3.71 2hwf11 HIS 245 HB3 0.04 0.01 0.17 -0.04 3.20 3.38 2hwf11 HIS 245 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 2hwf11 HIS 245 HE1 0.05 -0.00 -0.08 -0.04 7.75 7.67 2hwf11 THR 246 H 0.05 -0.01 -0.00 -0.55 8.28 7.77 2hwf11 THR 246 HA 0.22 0.35 0.80 -0.75 4.39 5.00 2hwf11 THR 246 HB 0.02 0.01 -0.07 -0.04 4.32 4.24 2hwf11 THR 246 HG23 -0.07 -0.05 -0.08 -0.04 1.22 0.98 2hwf11 LYS 247 H 0.16 0.37 0.31 -0.55 8.42 8.71 2hwf11 LYS 247 HA -0.15 0.12 0.92 -0.75 4.32 4.46 2hwf11 LYS 247 HB2 0.09 -0.01 0.05 -0.04 1.87 1.96 2hwf11 LYS 247 HB3 -1.10 0.00 -0.55 -0.04 1.79 0.10 2hwf11 LYS 247 HG2 -0.55 -0.02 -0.05 -0.04 1.46 0.80 2hwf11 LYS 247 HG3 -0.28 0.05 0.09 -0.04 1.46 1.28 2hwf11 LYS 247 HD2 0.01 0.04 -0.21 -0.04 1.69 1.49 2hwf11 LYS 247 HD3 0.14 -0.01 -0.08 -0.04 1.68 1.70 2hwf11 LYS 247 HE2 -0.05 0.00 -0.06 -0.04 2.99 2.84 2hwf11 LYS 247 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 2hwf11 ALA 248 H -0.69 0.22 0.17 -0.55 8.40 7.55 2hwf11 ALA 248 HA -0.20 0.15 0.87 -0.75 4.34 4.41 2hwf11 ALA 248 HB3 -0.73 0.04 -0.04 -0.04 1.41 0.63 2hwf11 TRP 249 H 0.39 0.33 0.02 -0.55 7.97 8.16 2hwf11 TRP 249 HA 0.07 0.18 0.71 -0.75 4.62 4.82 2hwf11 TRP 249 HB2 0.26 -0.08 -0.36 -0.04 3.23 3.01 2hwf11 TRP 249 HB3 0.21 0.03 -0.07 -0.04 3.23 3.36 2hwf11 TRP 249 HD1 0.05 0.02 -0.04 -0.04 7.22 7.20 2hwf11 TRP 249 HE1 -0.02 0.00 -0.09 -0.04 10.20 10.06 2hwf11 TRP 249 HE3 0.09 0.01 -0.32 -0.04 7.59 7.33 2hwf11 TRP 249 HZ2 -0.06 0.01 -0.11 -0.04 7.44 7.23 2hwf11 TRP 249 HZ3 0.01 0.02 -0.25 -0.04 7.13 6.86 2hwf11 TRP 249 HH2 -0.08 0.04 -0.14 -0.04 7.19 6.97 2hwf11 CYS 250 H 0.32 -0.01 0.15 -0.55 8.50 8.41 2hwf11 CYS 250 HA 0.25 -0.07 0.23 -0.75 4.58 4.24 2hwf11 CYS 250 HB2 0.15 0.07 0.09 -0.04 2.97 3.24 2hwf11 CYS 250 HB3 0.17 0.06 0.06 -0.04 2.97 3.23 2hwf11 PRO 251 HA 0.31 0.16 0.45 -0.51 4.44 4.85 2hwf11 PRO 251 HB2 0.10 0.03 -0.07 -0.04 2.28 2.30 2hwf11 PRO 251 HB3 0.23 0.09 0.15 -0.04 2.02 2.45 2hwf11 PRO 251 HG2 0.13 0.02 0.03 -0.04 2.03 2.16 2hwf11 PRO 251 HG3 0.21 0.02 0.05 -0.04 2.03 2.27 2hwf11 PRO 251 HD2 0.16 0.08 0.10 -0.04 3.68 3.98 2hwf11 PRO 251 HD3 0.21 -0.01 0.11 -0.04 3.65 3.92 2hwf11 ARG 252 H -0.01 0.82 0.37 -0.55 8.46 9.09 2hwf11 ARG 252 HA 0.02 0.01 0.60 -0.75 4.34 4.22 2hwf11 ARG 252 HB2 0.02 0.07 -0.16 -0.04 1.90 1.78 2hwf11 ARG 252 HB3 0.07 -0.01 -0.39 -0.04 1.80 1.44 2hwf11 ARG 252 HG2 -0.01 0.26 -0.13 -0.04 1.67 1.74 2hwf11 ARG 252 HG3 -0.06 -0.15 0.04 -0.04 1.67 1.46 2hwf11 ARG 252 HD2 0.08 0.33 -0.11 -0.04 3.22 3.47 2hwf11 ARG 252 HD3 -0.29 -0.13 -0.06 -0.04 3.22 2.70 2hwf11 PRO 253 HA -0.01 0.03 0.46 -0.51 4.44 4.42 2hwf11 PRO 253 HB2 -0.01 0.11 0.02 -0.04 2.28 2.36 2hwf11 PRO 253 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.05 2hwf11 PRO 253 HG2 -0.03 0.01 0.10 -0.04 2.03 2.08 2hwf11 PRO 253 HG3 -0.01 -0.01 0.10 -0.04 2.03 2.06 2hwf11 PRO 253 HD2 -0.03 0.12 0.21 -0.04 3.68 3.95 2hwf11 PRO 253 HD3 -0.00 0.10 0.22 -0.04 3.65 3.92 2hwf11 PRO 254 HA 0.04 0.19 0.43 -0.51 4.44 4.60 2hwf11 PRO 254 HB2 0.01 -0.03 -0.13 -0.04 2.28 2.08 2hwf11 PRO 254 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2hwf11 PRO 254 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 2hwf11 PRO 254 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2hwf11 PRO 254 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2hwf11 PRO 254 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 2hwf11 ARG 255 H 0.04 0.18 0.08 -0.55 8.46 8.21 2hwf11 ARG 255 HA -0.02 0.11 0.65 -0.75 4.34 4.33 2hwf11 ARG 255 HB2 0.10 0.08 0.06 -0.04 1.90 2.11 2hwf11 ARG 255 HB3 -0.08 -0.06 0.19 -0.04 1.80 1.81 2hwf11 ARG 255 HG2 -0.19 -0.10 -0.12 -0.04 1.67 1.21 2hwf11 ARG 255 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 2hwf11 ARG 255 HD2 -0.11 -0.01 -0.00 -0.04 3.22 3.05 2hwf11 ARG 255 HD3 -1.49 -0.13 -0.01 -0.04 3.22 1.54 2hwf11 ALA 256 H -0.07 0.19 0.19 -0.55 8.40 8.17 2hwf11 ALA 256 HA -0.06 0.13 0.49 -0.75 4.34 4.14 2hwf11 ALA 256 HB3 -0.06 -0.03 0.08 -0.04 1.41 1.37 2hwf11 VAL 257 H -0.12 0.03 -0.02 -0.55 8.24 7.58 2hwf11 VAL 257 HA -0.08 0.37 1.09 -0.75 4.13 4.76 2hwf11 VAL 257 HB -0.08 -0.04 0.09 -0.04 2.12 2.05 2hwf11 VAL 257 HG13 0.01 0.08 -0.00 -0.04 0.97 1.02 2hwf11 VAL 257 HG23 -0.16 -0.00 -0.03 -0.04 0.95 0.72 2hwf11 PRO 258 HA -0.14 -0.06 0.44 -0.51 4.44 4.17 2hwf11 PRO 258 HB2 0.01 0.10 0.01 -0.04 2.28 2.37 2hwf11 PRO 258 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.02 2hwf11 PRO 258 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.10 2hwf11 PRO 258 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.05 2hwf11 PRO 258 HD2 -0.03 0.15 0.34 -0.04 3.68 4.10 2hwf11 PRO 258 HD3 -0.05 0.21 0.32 -0.04 3.65 4.09 2hwf11 TYR 259 H -0.06 -0.05 0.15 -0.55 8.29 7.78 2hwf11 TYR 259 HA 0.07 0.20 0.09 -0.75 4.56 4.17 2hwf11 TYR 259 HB2 0.04 -0.01 -0.14 -0.04 3.06 2.91 2hwf11 TYR 259 HB3 0.06 0.04 0.02 -0.04 2.98 3.06 2hwf11 TYR 259 HD2 0.06 0.03 0.02 -0.04 7.15 7.22 2hwf11 TYR 259 HE2 0.07 -0.08 -0.01 -0.04 6.85 6.80 2hwf11 THR 260 H 0.24 0.22 0.02 -0.55 8.28 8.21 2hwf11 THR 260 HA 0.05 0.09 0.57 -0.75 4.39 4.34 2hwf11 THR 260 HB 0.17 0.24 0.13 -0.04 4.32 4.82 2hwf11 THR 260 HG23 0.21 0.21 0.06 -0.04 1.22 1.65 2hwf11 HIS 261 H 0.20 0.07 0.09 -0.55 8.41 8.22 2hwf11 HIS 261 HA -0.01 -0.01 0.46 -0.75 4.63 4.33 2hwf11 HIS 261 HB2 -0.00 0.05 0.13 -0.04 3.26 3.40 2hwf11 HIS 261 HB3 -0.03 0.02 0.06 -0.04 3.20 3.21 2hwf11 HIS 261 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.88 2hwf11 HIS 261 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 2hwf11 SER 262 H 0.04 -0.01 0.08 -0.55 8.46 8.02 2hwf11 SER 262 HA -0.05 0.07 0.45 -0.75 4.49 4.19 2hwf11 SER 262 HB2 -0.12 -0.04 0.12 -0.04 3.95 3.88 2hwf11 SER 262 HB3 -0.39 -0.02 0.07 -0.04 3.93 3.55 2hwf11 HIS 263 H -0.20 0.05 0.06 -0.55 8.41 7.78 2hwf11 HIS 263 HA -0.07 0.04 0.31 -0.75 4.63 4.16 2hwf11 HIS 263 HB2 -0.08 -0.02 -0.23 -0.04 3.26 2.89 2hwf11 HIS 263 HB3 -0.09 -0.13 -0.09 -0.04 3.20 2.84 2hwf11 HIS 263 HD2 -0.09 0.00 0.11 -0.04 6.97 6.95 2hwf11 HIS 263 HE1 -0.13 0.05 0.06 -0.04 7.75 7.68 2hwf11 VAL 264 H 0.03 -0.05 0.11 -0.55 8.24 7.78 2hwf11 VAL 264 HA -0.06 -0.08 0.43 -0.75 4.13 3.67 2hwf11 VAL 264 HB -0.02 -0.31 0.25 -0.04 2.12 2.00 2hwf11 VAL 264 HG13 -0.10 -0.06 -0.28 -0.04 0.97 0.49 2hwf11 VAL 264 HG23 0.06 3.07 0.62 -0.04 0.95 4.66 2hwf11 THR 265 H 0.02 -0.01 0.23 -0.55 8.28 7.98 2hwf11 THR 265 HA 0.22 0.24 0.77 -0.75 4.39 4.86 2hwf11 THR 265 HB 0.18 0.07 0.07 -0.04 4.32 4.60 2hwf11 THR 265 HG23 0.04 -0.03 0.09 -0.04 1.22 1.28 2hwf11 ASN 266 H 0.04 -0.15 0.12 -0.55 8.53 8.00 2hwf11 ASN 266 HA -0.04 -0.03 0.34 -0.75 4.76 4.27 2hwf11 ASN 266 HB2 0.09 -0.01 0.02 -0.04 2.88 2.94 2hwf11 ASN 266 HB3 0.02 0.08 -0.07 -0.04 2.79 2.77 2hwf11 ASN 266 HD21 -0.09 -0.01 0.04 -0.04 7.03 6.93 2hwf11 ASN 266 HD22 -0.03 0.02 0.01 -0.04 7.74 7.71 2hwf11 TYR 267 H -0.27 0.17 0.16 -0.55 8.29 7.79 2hwf11 TYR 267 HA 0.03 0.23 0.68 -0.75 4.56 4.75 2hwf11 TYR 267 HB2 0.00 0.02 0.03 -0.04 3.06 3.08 2hwf11 TYR 267 HB3 0.01 0.10 -0.03 -0.04 2.98 3.01 2hwf11 TYR 267 HD2 0.02 0.05 -0.12 -0.04 7.15 7.06 2hwf11 TYR 267 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 2hwf11 MET 268 H 0.10 0.21 -0.12 -0.55 8.47 8.12 2hwf11 MET 268 HA 0.09 0.06 0.21 -0.75 4.52 4.13 2hwf11 MET 268 HB2 -0.04 -0.24 -0.52 -0.04 2.15 1.31 2hwf11 MET 268 HB3 -0.02 -0.06 0.10 -0.04 2.03 2.01 2hwf11 MET 268 HG2 -0.43 0.73 0.63 -0.04 2.63 3.51 2hwf11 MET 268 HG3 -0.18 -0.25 0.11 -0.04 2.56 2.20 2hwf11 MET 268 HE3 -0.01 -0.04 0.01 -0.04 2.10 2.02 2hwf11 PRO 269 HA 0.02 0.09 0.34 -0.51 4.44 4.38 2hwf11 PRO 269 HB2 0.02 -0.15 -0.44 -0.04 2.28 1.68 2hwf11 PRO 269 HB3 0.02 0.04 0.03 -0.04 2.02 2.08 2hwf11 PRO 269 HG2 0.04 0.31 -0.37 -0.04 2.03 1.97 2hwf11 PRO 269 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2hwf11 PRO 269 HD2 0.08 0.17 -0.02 -0.04 3.68 3.87 2hwf11 PRO 269 HD3 0.10 0.08 0.10 -0.04 3.65 3.89 2hwf11 GLU 270 H 0.01 0.17 0.05 -0.55 8.60 8.29 2hwf11 GLU 270 HA 0.01 0.14 0.59 -0.75 4.29 4.28 2hwf11 GLU 270 HB2 -0.00 -0.00 0.19 -0.04 2.09 2.24 2hwf11 GLU 270 HB3 0.00 -0.00 0.19 -0.04 1.99 2.14 2hwf11 GLU 270 HG2 -0.00 0.00 0.04 -0.04 2.34 2.35 2hwf11 GLU 270 HG3 -0.00 0.06 -0.01 -0.04 2.34 2.35 2hwf11 THR 271 H 0.01 0.56 -0.32 -0.55 8.28 7.99 2hwf11 THR 271 HA 0.01 0.07 0.27 -0.75 4.39 3.99 2hwf11 THR 271 HB 0.01 0.09 0.46 -0.04 4.32 4.84 2hwf11 THR 271 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.97 2hwf11 GLY 272 H 0.01 0.25 -0.27 -0.55 8.43 7.87 2hwf11 GLY 272 HA2 0.01 -0.00 0.23 -0.51 4.01 3.74 2hwf11 GLY 272 HA3 0.02 -0.03 0.26 -0.51 4.01 3.75 2hwf11 ASP 273 H 0.02 -0.24 -0.49 -0.55 8.40 7.14 2hwf11 ASP 273 HA 0.02 -0.11 0.42 -0.75 4.63 4.22 2hwf11 ASP 273 HB2 0.01 -0.15 0.06 -0.04 2.71 2.58 2hwf11 ASP 273 HB3 0.01 0.09 -0.05 -0.04 2.70 2.71 2hwf11 VAL 274 HA 0.05 -0.17 0.40 -0.75 4.13 3.66 2hwf11 VAL 274 HB 0.09 -0.07 -0.13 -0.04 2.12 1.97 2hwf11 VAL 274 HG13 0.01 0.18 0.11 -0.04 0.97 1.23 2hwf11 VAL 274 HG23 0.05 -0.03 0.00 -0.04 0.95 0.92 2hwf11 THR 275 H 0.00 0.18 0.19 -0.55 8.28 8.11 2hwf11 THR 275 HA -0.01 0.05 0.64 -0.75 4.39 4.31 2hwf11 THR 275 HB 0.00 -0.02 -0.23 -0.04 4.32 4.03 2hwf11 THR 275 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 2hwf11 THR 276 H -0.02 0.30 0.22 -0.55 8.28 8.22 2hwf11 THR 276 HA -0.04 0.28 0.69 -0.75 4.39 4.57 2hwf11 THR 276 HB -0.07 0.05 0.02 -0.04 4.32 4.28 2hwf11 THR 276 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.08 2hwf11 ALA 277 H -0.03 0.18 0.16 -0.55 8.40 8.16 2hwf11 ALA 277 HA -0.01 0.11 0.41 -0.75 4.34 4.09 2hwf11 ALA 277 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2hwf11 ILE 278 H -0.02 -0.01 -0.23 -0.55 8.25 7.43 2hwf11 ILE 278 HA -0.01 -0.03 0.42 -0.75 4.18 3.80 2hwf11 ILE 278 HB -0.02 0.03 -0.06 -0.04 1.89 1.80 2hwf11 ILE 278 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 2hwf11 ILE 278 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 2hwf11 ILE 278 HG23 -0.01 0.04 -0.01 -0.04 0.93 0.91 2hwf11 ILE 278 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.82 2hwf11 VAL 279 H -0.01 0.04 0.21 -0.55 8.24 7.93 2hwf11 VAL 279 HA -0.01 0.14 0.72 -0.75 4.13 4.23 2hwf11 VAL 279 HB -0.01 -0.02 0.14 -0.04 2.12 2.19 2hwf11 VAL 279 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2hwf11 VAL 279 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 2hwf11 ARG 280 H -0.01 0.15 0.16 -0.55 8.46 8.21 2hwf11 ARG 280 HA -0.01 0.18 0.90 -0.75 4.34 4.66 2hwf11 ARG 280 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.92 2hwf11 ARG 280 HB3 -0.00 0.04 -0.23 -0.04 1.80 1.56 2hwf11 ARG 280 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.61 2hwf11 ARG 280 HG3 -0.01 0.00 0.01 -0.04 1.67 1.64 2hwf11 ARG 280 HD2 -0.01 0.04 -0.13 -0.04 3.22 3.09 2hwf11 ARG 280 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2hwf11 ARG 281 H -0.00 0.18 0.14 -0.55 8.46 8.23 2hwf11 ARG 281 HA -0.00 0.10 0.75 -0.75 4.34 4.43 2hwf11 ARG 281 HB2 -0.00 0.07 -0.10 -0.04 1.90 1.83 2hwf11 ARG 281 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 2hwf11 ARG 281 HG2 -0.00 -0.06 -0.21 -0.04 1.67 1.36 2hwf11 ARG 281 HG3 -0.00 -0.08 -0.40 -0.04 1.67 1.15 2hwf11 ARG 281 HD2 -0.00 0.07 0.07 -0.04 3.22 3.32 2hwf11 ARG 281 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2hwf11 ASN 282 H -0.00 0.16 0.17 -0.55 8.53 8.32 2hwf11 ASN 282 HA -0.00 0.13 0.54 -0.75 4.76 4.67 2hwf11 ASN 282 HB2 -0.00 -0.03 0.17 -0.04 2.88 2.98 2hwf11 ASN 282 HB3 -0.00 -0.00 0.03 -0.04 2.79 2.78 2hwf11 ASN 282 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 2hwf11 ASN 282 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.72 2hwf11 THR 283 H -0.00 0.18 0.10 -0.55 8.28 8.01 2hwf11 THR 283 HA -0.00 0.15 0.76 -0.75 4.39 4.54 2hwf11 THR 283 HB -0.00 0.02 0.01 -0.04 4.32 4.30 2hwf11 THR 283 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.01 2hwf11 ILE 284 H -0.00 0.18 0.12 -0.55 8.25 8.00 2hwf11 ILE 284 HA -0.00 0.16 0.33 -0.75 4.18 3.91 2hwf11 ILE 284 HB -0.00 0.05 -0.01 -0.04 1.89 1.88 2hwf11 ILE 284 HG12 -0.00 0.01 0.09 -0.04 1.49 1.55 2hwf11 ILE 284 HG13 -0.00 -0.14 0.04 -0.04 1.21 1.07 2hwf11 ILE 284 HG23 -0.00 0.02 0.01 -0.04 0.93 0.91 2hwf11 ILE 284 HD13 -0.00 0.02 -0.05 -0.04 0.88 0.81 2hwf11 THR 285 H -0.00 0.00 -0.16 -0.55 8.28 7.58 2hwf11 THR 285 HA -0.00 0.08 0.39 -0.75 4.39 4.11 2hwf11 THR 285 HB -0.00 -0.02 0.00 -0.04 4.32 4.26 2hwf11 THR 285 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2hwf11 THR 286 H -0.00 0.27 -0.38 -0.55 8.28 7.62 2hwf11 THR 286 HA -0.00 0.19 0.93 -0.75 4.39 4.75 2hwf11 THR 286 HB -0.00 -0.03 -0.04 -0.04 4.32 4.21 2hwf11 THR 286 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 2hwf11 ALA 287 H -0.00 0.13 0.02 -0.55 8.40 8.01 2hwf11 ALA 287 HA -0.00 0.32 0.82 -0.75 4.34 4.72 2hwf11 ALA 287 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43