USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 248 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ -123:sc= -1.78 (180deg=-2.28!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.0258 K(o=0.026,f=-3.3!) USER MOD Single : A 8 HIS : no HD1:sc= -0.0819 X(o=-0.082,f=-0.53) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00127 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.883) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0574 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1.55 K(o=-1.5,f=-8.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0036 X(o=-0.0036,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.518 -0.636 -2.802 1.00 22.25 N ATOM 2 CA LYS A 1 1.714 -0.625 -1.967 1.00 12.51 C ATOM 3 C LYS A 1 2.447 -1.960 -2.048 1.00 14.24 C ATOM 4 O LYS A 1 3.133 -2.360 -1.107 1.00 32.12 O ATOM 5 CB LYS A 1 1.343 -0.321 -0.513 1.00 61.15 C ATOM 6 CG LYS A 1 1.111 1.155 -0.240 1.00 65.03 C ATOM 7 CD LYS A 1 -0.323 1.559 -0.539 1.00 5.00 C ATOM 8 CE LYS A 1 -1.288 0.991 0.490 1.00 4.04 C ATOM 9 NZ LYS A 1 -2.627 1.636 0.410 1.00 53.12 N ATOM 0 H1 LYS A 1 0.567 0.144 -3.488 1.00 22.25 H new ATOM 0 H2 LYS A 1 0.458 -1.541 -3.310 1.00 22.25 H new ATOM 0 H3 LYS A 1 -0.324 -0.518 -2.204 1.00 22.25 H new ATOM 0 HA LYS A 1 2.378 0.156 -2.337 1.00 12.51 H new ATOM 0 HB2 LYS A 1 0.442 -0.876 -0.253 1.00 61.15 H new ATOM 0 HB3 LYS A 1 2.138 -0.682 0.139 1.00 61.15 H new ATOM 0 HG2 LYS A 1 1.342 1.374 0.803 1.00 65.03 H new ATOM 0 HG3 LYS A 1 1.792 1.750 -0.849 1.00 65.03 H new ATOM 0 HD2 LYS A 1 -0.401 2.646 -0.551 1.00 5.00 H new ATOM 0 HD3 LYS A 1 -0.601 1.208 -1.533 1.00 5.00 H new ATOM 0 HE2 LYS A 1 -1.393 -0.083 0.336 1.00 4.04 H new ATOM 0 HE3 LYS A 1 -0.877 1.131 1.490 1.00 4.04 H new ATOM 0 HZ1 LYS A 1 -3.256 1.221 1.127 1.00 53.12 H new ATOM 0 HZ2 LYS A 1 -2.531 2.657 0.582 1.00 53.12 H new ATOM 0 HZ3 LYS A 1 -3.031 1.481 -0.536 1.00 53.12 H new ATOM 23 N TYR A 2 2.298 -2.644 -3.177 1.00 11.35 N ATOM 24 CA TYR A 2 2.945 -3.934 -3.379 1.00 61.52 C ATOM 25 C TYR A 2 3.099 -4.239 -4.866 1.00 65.11 C ATOM 26 O TYR A 2 2.357 -3.718 -5.699 1.00 1.24 O ATOM 27 CB TYR A 2 2.140 -5.044 -2.701 1.00 23.23 C ATOM 28 CG TYR A 2 2.410 -5.168 -1.218 1.00 53.21 C ATOM 29 CD1 TYR A 2 3.706 -5.299 -0.736 1.00 20.11 C ATOM 30 CD2 TYR A 2 1.367 -5.152 -0.299 1.00 65.31 C ATOM 31 CE1 TYR A 2 3.957 -5.413 0.618 1.00 75.12 C ATOM 32 CE2 TYR A 2 1.609 -5.264 1.057 1.00 73.25 C ATOM 33 CZ TYR A 2 2.905 -5.395 1.510 1.00 52.10 C ATOM 34 OH TYR A 2 3.150 -5.507 2.859 1.00 3.23 O ATOM 0 H TYR A 2 1.735 -2.326 -3.966 1.00 11.35 H new ATOM 0 HA TYR A 2 3.937 -3.888 -2.931 1.00 61.52 H new ATOM 0 HB2 TYR A 2 1.077 -4.856 -2.854 1.00 23.23 H new ATOM 0 HB3 TYR A 2 2.368 -5.994 -3.184 1.00 23.23 H new ATOM 0 HD1 TYR A 2 4.532 -5.312 -1.432 1.00 20.11 H new ATOM 0 HD2 TYR A 2 0.351 -5.050 -0.651 1.00 65.31 H new ATOM 0 HE1 TYR A 2 4.971 -5.516 0.976 1.00 75.12 H new ATOM 0 HE2 TYR A 2 0.788 -5.249 1.758 1.00 73.25 H new ATOM 0 HH TYR A 2 2.302 -5.475 3.349 1.00 3.23 H new ATOM 44 N TYR A 3 4.068 -5.087 -5.192 1.00 25.22 N ATOM 45 CA TYR A 3 4.323 -5.461 -6.578 1.00 30.21 C ATOM 46 C TYR A 3 4.153 -4.262 -7.506 1.00 30.03 C ATOM 47 O TYR A 3 3.574 -4.375 -8.585 1.00 53.02 O ATOM 48 CB TYR A 3 3.381 -6.588 -7.005 1.00 62.22 C ATOM 49 CG TYR A 3 1.929 -6.320 -6.680 1.00 41.11 C ATOM 50 CD1 TYR A 3 1.103 -5.666 -7.586 1.00 21.21 C ATOM 51 CD2 TYR A 3 1.383 -6.721 -5.467 1.00 70.20 C ATOM 52 CE1 TYR A 3 -0.224 -5.418 -7.293 1.00 22.44 C ATOM 53 CE2 TYR A 3 0.057 -6.479 -5.166 1.00 13.02 C ATOM 54 CZ TYR A 3 -0.742 -5.827 -6.082 1.00 14.25 C ATOM 55 OH TYR A 3 -2.064 -5.583 -5.786 1.00 72.12 O ATOM 0 H TYR A 3 4.690 -5.529 -4.515 1.00 25.22 H new ATOM 0 HA TYR A 3 5.353 -5.810 -6.650 1.00 30.21 H new ATOM 0 HB2 TYR A 3 3.481 -6.746 -8.079 1.00 62.22 H new ATOM 0 HB3 TYR A 3 3.689 -7.512 -6.516 1.00 62.22 H new ATOM 0 HD1 TYR A 3 1.505 -5.346 -8.536 1.00 21.21 H new ATOM 0 HD2 TYR A 3 2.006 -7.231 -4.747 1.00 70.20 H new ATOM 0 HE1 TYR A 3 -0.852 -4.907 -8.008 1.00 22.44 H new ATOM 0 HE2 TYR A 3 -0.352 -6.798 -4.219 1.00 13.02 H new ATOM 0 HH TYR A 3 -2.270 -5.935 -4.895 1.00 72.12 H new ATOM 65 N GLY A 4 4.664 -3.112 -7.076 1.00 31.22 N ATOM 66 CA GLY A 4 4.560 -1.908 -7.879 1.00 14.22 C ATOM 67 C GLY A 4 5.529 -0.830 -7.436 1.00 12.23 C ATOM 68 O GLY A 4 6.098 -0.119 -8.263 1.00 74.22 O ATOM 0 H GLY A 4 5.148 -2.993 -6.186 1.00 31.22 H new ATOM 0 HA2 GLY A 4 4.749 -2.155 -8.924 1.00 14.22 H new ATOM 0 HA3 GLY A 4 3.542 -1.523 -7.821 1.00 14.22 H new ATOM 72 N ASN A 5 5.716 -0.707 -6.126 1.00 1.24 N ATOM 73 CA ASN A 5 6.622 0.294 -5.574 1.00 13.43 C ATOM 74 C ASN A 5 8.069 -0.184 -5.643 1.00 52.11 C ATOM 75 O ASN A 5 8.674 -0.514 -4.624 1.00 41.13 O ATOM 76 CB ASN A 5 6.246 0.609 -4.124 1.00 74.43 C ATOM 77 CG ASN A 5 6.156 -0.639 -3.267 1.00 5.14 C ATOM 78 OD1 ASN A 5 5.259 -1.464 -3.442 1.00 44.52 O ATOM 79 ND2 ASN A 5 7.089 -0.782 -2.332 1.00 62.23 N ATOM 0 H ASN A 5 5.253 -1.288 -5.427 1.00 1.24 H new ATOM 0 HA ASN A 5 6.529 1.201 -6.172 1.00 13.43 H new ATOM 0 HB2 ASN A 5 6.986 1.286 -3.698 1.00 74.43 H new ATOM 0 HB3 ASN A 5 5.289 1.130 -4.104 1.00 74.43 H new ATOM 0 HD21 ASN A 5 7.080 -1.601 -1.724 1.00 62.23 H new ATOM 0 HD22 ASN A 5 7.814 -0.073 -2.222 1.00 62.23 H new ATOM 86 N GLY A 6 8.618 -0.218 -6.854 1.00 11.23 N ATOM 87 CA GLY A 6 9.989 -0.656 -7.034 1.00 65.21 C ATOM 88 C GLY A 6 10.987 0.472 -6.858 1.00 33.31 C ATOM 89 O GLY A 6 10.930 1.477 -7.566 1.00 74.13 O ATOM 0 H GLY A 6 8.137 0.050 -7.713 1.00 11.23 H new ATOM 0 HA2 GLY A 6 10.211 -1.448 -6.319 1.00 65.21 H new ATOM 0 HA3 GLY A 6 10.102 -1.085 -8.030 1.00 65.21 H new ATOM 93 N VAL A 7 11.903 0.307 -5.909 1.00 70.21 N ATOM 94 CA VAL A 7 12.917 1.320 -5.641 1.00 71.42 C ATOM 95 C VAL A 7 13.977 1.340 -6.737 1.00 33.51 C ATOM 96 O VAL A 7 14.385 2.404 -7.202 1.00 10.44 O ATOM 97 CB VAL A 7 13.603 1.081 -4.283 1.00 0.41 C ATOM 98 CG1 VAL A 7 14.653 2.150 -4.020 1.00 40.11 C ATOM 99 CG2 VAL A 7 12.572 1.048 -3.164 1.00 44.45 C ATOM 0 H VAL A 7 11.964 -0.519 -5.313 1.00 70.21 H new ATOM 0 HA VAL A 7 12.405 2.282 -5.617 1.00 71.42 H new ATOM 0 HB VAL A 7 14.104 0.113 -4.314 1.00 0.41 H new ATOM 0 HG11 VAL A 7 15.127 1.965 -3.056 1.00 40.11 H new ATOM 0 HG12 VAL A 7 15.407 2.121 -4.807 1.00 40.11 H new ATOM 0 HG13 VAL A 7 14.178 3.131 -4.008 1.00 40.11 H new ATOM 0 HG21 VAL A 7 13.074 0.878 -2.212 1.00 44.45 H new ATOM 0 HG22 VAL A 7 12.041 2.000 -3.130 1.00 44.45 H new ATOM 0 HG23 VAL A 7 11.861 0.243 -3.348 1.00 44.45 H new ATOM 109 N HIS A 8 14.419 0.155 -7.147 1.00 31.23 N ATOM 110 CA HIS A 8 15.431 0.036 -8.190 1.00 24.42 C ATOM 111 C HIS A 8 14.810 0.211 -9.572 1.00 64.33 C ATOM 112 O HIS A 8 13.588 0.208 -9.719 1.00 42.33 O ATOM 113 CB HIS A 8 16.130 -1.322 -8.100 1.00 15.34 C ATOM 114 CG HIS A 8 16.960 -1.487 -6.864 1.00 61.13 C ATOM 115 ND1 HIS A 8 16.431 -1.450 -5.591 1.00 62.23 N ATOM 116 CD2 HIS A 8 18.289 -1.693 -6.712 1.00 62.21 C ATOM 117 CE1 HIS A 8 17.399 -1.625 -4.710 1.00 3.54 C ATOM 118 NE2 HIS A 8 18.537 -1.775 -5.364 1.00 12.21 N ATOM 0 H HIS A 8 14.092 -0.736 -6.773 1.00 31.23 H new ATOM 0 HA HIS A 8 16.167 0.826 -8.039 1.00 24.42 H new ATOM 0 HB2 HIS A 8 15.379 -2.111 -8.131 1.00 15.34 H new ATOM 0 HB3 HIS A 8 16.766 -1.453 -8.975 1.00 15.34 H new ATOM 0 HD2 HIS A 8 19.019 -1.777 -7.504 1.00 62.21 H new ATOM 0 HE1 HIS A 8 17.280 -1.643 -3.637 1.00 3.54 H new ATOM 0 HE2 HIS A 8 19.451 -1.927 -4.937 1.00 12.21 H new ATOM 126 N SER A 9 15.660 0.363 -10.583 1.00 5.13 N ATOM 127 CA SER A 9 15.195 0.544 -11.953 1.00 11.13 C ATOM 128 C SER A 9 14.730 -0.781 -12.548 1.00 35.31 C ATOM 129 O SER A 9 15.327 -1.830 -12.304 1.00 4.14 O ATOM 130 CB SER A 9 16.307 1.142 -12.817 1.00 30.21 C ATOM 131 OG SER A 9 17.296 0.172 -13.117 1.00 41.52 O ATOM 0 H SER A 9 16.675 0.364 -10.479 1.00 5.13 H new ATOM 0 HA SER A 9 14.349 1.231 -11.936 1.00 11.13 H new ATOM 0 HB2 SER A 9 15.883 1.532 -13.742 1.00 30.21 H new ATOM 0 HB3 SER A 9 16.764 1.983 -12.296 1.00 30.21 H new ATOM 0 HG SER A 9 17.995 0.578 -13.671 1.00 41.52 H new ATOM 137 N THR A 10 13.657 -0.727 -13.331 1.00 52.15 N ATOM 138 CA THR A 10 13.109 -1.921 -13.961 1.00 60.53 C ATOM 139 C THR A 10 14.068 -2.481 -15.006 1.00 31.22 C ATOM 140 O THR A 10 14.042 -3.673 -15.312 1.00 71.43 O ATOM 141 CB THR A 10 11.752 -1.632 -14.630 1.00 32.03 C ATOM 142 OG1 THR A 10 11.846 -0.456 -15.441 1.00 10.54 O ATOM 143 CG2 THR A 10 10.662 -1.448 -13.584 1.00 41.43 C ATOM 0 H THR A 10 13.150 0.132 -13.544 1.00 52.15 H new ATOM 0 HA THR A 10 12.966 -2.657 -13.170 1.00 60.53 H new ATOM 0 HB THR A 10 11.492 -2.485 -15.257 1.00 32.03 H new ATOM 0 HG1 THR A 10 10.980 -0.280 -15.864 1.00 10.54 H new ATOM 0 HG21 THR A 10 9.713 -1.245 -14.080 1.00 41.43 H new ATOM 0 HG22 THR A 10 10.573 -2.356 -12.988 1.00 41.43 H new ATOM 0 HG23 THR A 10 10.919 -0.611 -12.935 1.00 41.43 H new ATOM 151 N LYS A 11 14.915 -1.614 -15.550 1.00 13.11 N ATOM 152 CA LYS A 11 15.885 -2.021 -16.559 1.00 73.34 C ATOM 153 C LYS A 11 16.752 -3.167 -16.049 1.00 63.41 C ATOM 154 O LYS A 11 16.924 -4.179 -16.729 1.00 73.01 O ATOM 155 CB LYS A 11 16.768 -0.836 -16.955 1.00 50.03 C ATOM 156 CG LYS A 11 17.909 -1.211 -17.885 1.00 31.50 C ATOM 157 CD LYS A 11 18.534 0.017 -18.526 1.00 35.34 C ATOM 158 CE LYS A 11 19.591 0.637 -17.626 1.00 44.41 C ATOM 159 NZ LYS A 11 18.995 1.569 -16.629 1.00 73.21 N ATOM 0 H LYS A 11 14.949 -0.624 -15.308 1.00 13.11 H new ATOM 0 HA LYS A 11 15.337 -2.366 -17.436 1.00 73.34 H new ATOM 0 HB2 LYS A 11 16.150 -0.079 -17.438 1.00 50.03 H new ATOM 0 HB3 LYS A 11 17.180 -0.383 -16.053 1.00 50.03 H new ATOM 0 HG2 LYS A 11 18.669 -1.758 -17.327 1.00 31.50 H new ATOM 0 HG3 LYS A 11 17.541 -1.880 -18.662 1.00 31.50 H new ATOM 0 HD2 LYS A 11 18.983 -0.258 -19.481 1.00 35.34 H new ATOM 0 HD3 LYS A 11 17.758 0.753 -18.739 1.00 35.34 H new ATOM 0 HE2 LYS A 11 20.133 -0.153 -17.106 1.00 44.41 H new ATOM 0 HE3 LYS A 11 20.317 1.174 -18.236 1.00 44.41 H new ATOM 0 HZ1 LYS A 11 19.674 2.326 -16.412 1.00 73.21 H new ATOM 0 HZ2 LYS A 11 18.125 1.985 -17.019 1.00 73.21 H new ATOM 0 HZ3 LYS A 11 18.769 1.047 -15.758 1.00 73.21 H new ATOM 173 N SER A 12 17.296 -3.002 -14.848 1.00 21.34 N ATOM 174 CA SER A 12 18.148 -4.022 -14.247 1.00 71.43 C ATOM 175 C SER A 12 17.367 -5.312 -14.012 1.00 65.10 C ATOM 176 O SER A 12 17.934 -6.404 -14.019 1.00 3.04 O ATOM 177 CB SER A 12 18.731 -3.517 -12.926 1.00 72.41 C ATOM 178 OG SER A 12 19.760 -2.570 -13.152 1.00 11.32 O ATOM 0 H SER A 12 17.162 -2.171 -14.271 1.00 21.34 H new ATOM 0 HA SER A 12 18.964 -4.232 -14.938 1.00 71.43 H new ATOM 0 HB2 SER A 12 17.942 -3.065 -12.326 1.00 72.41 H new ATOM 0 HB3 SER A 12 19.125 -4.357 -12.354 1.00 72.41 H new ATOM 0 HG SER A 12 20.115 -2.261 -12.292 1.00 11.32 H new ATOM 184 N GLY A 13 16.061 -5.177 -13.804 1.00 2.41 N ATOM 185 CA GLY A 13 15.223 -6.338 -13.569 1.00 50.20 C ATOM 186 C GLY A 13 13.786 -5.963 -13.263 1.00 24.41 C ATOM 187 O GLY A 13 13.474 -5.528 -12.155 1.00 31.13 O ATOM 0 H GLY A 13 15.568 -4.284 -13.794 1.00 2.41 H new ATOM 0 HA2 GLY A 13 15.248 -6.984 -14.447 1.00 50.20 H new ATOM 0 HA3 GLY A 13 15.630 -6.914 -12.738 1.00 50.20 H new ATOM 191 N SER A 14 12.910 -6.131 -14.248 1.00 31.41 N ATOM 192 CA SER A 14 11.499 -5.803 -14.080 1.00 41.21 C ATOM 193 C SER A 14 10.849 -6.713 -13.043 1.00 72.41 C ATOM 194 O SER A 14 10.419 -6.258 -11.983 1.00 73.05 O ATOM 195 CB SER A 14 10.763 -5.925 -15.416 1.00 10.43 C ATOM 196 OG SER A 14 11.302 -6.974 -16.201 1.00 41.54 O ATOM 0 H SER A 14 13.152 -6.492 -15.171 1.00 31.41 H new ATOM 0 HA SER A 14 11.430 -4.774 -13.728 1.00 41.21 H new ATOM 0 HB2 SER A 14 9.704 -6.109 -15.236 1.00 10.43 H new ATOM 0 HB3 SER A 14 10.835 -4.984 -15.962 1.00 10.43 H new ATOM 0 HG SER A 14 10.814 -7.032 -17.049 1.00 41.54 H new ATOM 202 N SER A 15 10.781 -8.003 -13.357 1.00 72.21 N ATOM 203 CA SER A 15 10.180 -8.979 -12.455 1.00 52.22 C ATOM 204 C SER A 15 11.054 -9.190 -11.223 1.00 21.40 C ATOM 205 O SER A 15 10.555 -9.486 -10.137 1.00 4.32 O ATOM 206 CB SER A 15 9.967 -10.310 -13.178 1.00 62.13 C ATOM 207 OG SER A 15 9.093 -11.153 -12.448 1.00 73.13 O ATOM 0 H SER A 15 11.135 -8.397 -14.229 1.00 72.21 H new ATOM 0 HA SER A 15 9.214 -8.591 -12.131 1.00 52.22 H new ATOM 0 HB2 SER A 15 9.555 -10.126 -14.170 1.00 62.13 H new ATOM 0 HB3 SER A 15 10.926 -10.809 -13.318 1.00 62.13 H new ATOM 0 HG SER A 15 8.972 -11.997 -12.932 1.00 73.13 H new ATOM 213 N VAL A 16 12.363 -9.037 -11.400 1.00 74.12 N ATOM 214 CA VAL A 16 13.308 -9.210 -10.304 1.00 10.13 C ATOM 215 C VAL A 16 13.146 -8.111 -9.260 1.00 13.32 C ATOM 216 O VAL A 16 13.464 -8.303 -8.087 1.00 41.32 O ATOM 217 CB VAL A 16 14.762 -9.210 -10.811 1.00 62.03 C ATOM 218 CG1 VAL A 16 15.727 -9.477 -9.667 1.00 25.35 C ATOM 219 CG2 VAL A 16 14.939 -10.237 -11.920 1.00 1.05 C ATOM 0 H VAL A 16 12.793 -8.794 -12.293 1.00 74.12 H new ATOM 0 HA VAL A 16 13.090 -10.176 -9.848 1.00 10.13 H new ATOM 0 HB VAL A 16 14.986 -8.225 -11.220 1.00 62.03 H new ATOM 0 HG11 VAL A 16 16.749 -9.473 -10.045 1.00 25.35 H new ATOM 0 HG12 VAL A 16 15.617 -8.701 -8.910 1.00 25.35 H new ATOM 0 HG13 VAL A 16 15.507 -10.449 -9.225 1.00 25.35 H new ATOM 0 HG21 VAL A 16 15.972 -10.224 -12.267 1.00 1.05 H new ATOM 0 HG22 VAL A 16 14.697 -11.229 -11.539 1.00 1.05 H new ATOM 0 HG23 VAL A 16 14.275 -9.995 -12.750 1.00 1.05 H new ATOM 229 N ASN A 17 12.647 -6.958 -9.695 1.00 5.11 N ATOM 230 CA ASN A 17 12.443 -5.827 -8.798 1.00 15.44 C ATOM 231 C ASN A 17 11.246 -6.068 -7.882 1.00 70.14 C ATOM 232 O ASN A 17 11.359 -5.980 -6.660 1.00 2.22 O ATOM 233 CB ASN A 17 12.233 -4.542 -9.602 1.00 75.31 C ATOM 234 CG ASN A 17 11.986 -3.338 -8.714 1.00 43.34 C ATOM 235 OD1 ASN A 17 10.976 -3.265 -8.014 1.00 42.44 O ATOM 236 ND2 ASN A 17 12.911 -2.385 -8.740 1.00 23.22 N ATOM 0 H ASN A 17 12.377 -6.783 -10.663 1.00 5.11 H new ATOM 0 HA ASN A 17 13.335 -5.720 -8.181 1.00 15.44 H new ATOM 0 HB2 ASN A 17 13.110 -4.358 -10.223 1.00 75.31 H new ATOM 0 HB3 ASN A 17 11.386 -4.673 -10.276 1.00 75.31 H new ATOM 0 HD21 ASN A 17 12.800 -1.550 -8.164 1.00 23.22 H new ATOM 0 HD22 ASN A 17 13.733 -2.488 -9.336 1.00 23.22 H new ATOM 243 N TRP A 18 10.101 -6.373 -8.483 1.00 25.42 N ATOM 244 CA TRP A 18 8.884 -6.628 -7.722 1.00 34.43 C ATOM 245 C TRP A 18 9.129 -7.668 -6.634 1.00 61.41 C ATOM 246 O TRP A 18 8.671 -7.517 -5.502 1.00 45.43 O ATOM 247 CB TRP A 18 7.765 -7.100 -8.653 1.00 3.15 C ATOM 248 CG TRP A 18 7.642 -6.276 -9.898 1.00 44.14 C ATOM 249 CD1 TRP A 18 7.530 -6.738 -11.179 1.00 13.33 C ATOM 250 CD2 TRP A 18 7.622 -4.847 -9.982 1.00 10.30 C ATOM 251 NE1 TRP A 18 7.440 -5.682 -12.053 1.00 45.42 N ATOM 252 CE2 TRP A 18 7.494 -4.511 -11.344 1.00 52.10 C ATOM 253 CE3 TRP A 18 7.697 -3.818 -9.039 1.00 63.21 C ATOM 254 CZ2 TRP A 18 7.441 -3.191 -11.783 1.00 51.31 C ATOM 255 CZ3 TRP A 18 7.645 -2.508 -9.476 1.00 60.45 C ATOM 256 CH2 TRP A 18 7.517 -2.204 -10.838 1.00 50.22 C ATOM 0 H TRP A 18 9.990 -6.450 -9.494 1.00 25.42 H new ATOM 0 HA TRP A 18 8.582 -5.695 -7.245 1.00 34.43 H new ATOM 0 HB2 TRP A 18 7.946 -8.139 -8.930 1.00 3.15 H new ATOM 0 HB3 TRP A 18 6.818 -7.074 -8.114 1.00 3.15 H new ATOM 0 HD1 TRP A 18 7.515 -7.780 -11.463 1.00 13.33 H new ATOM 0 HE1 TRP A 18 7.348 -5.758 -13.066 1.00 45.42 H new ATOM 0 HE3 TRP A 18 7.794 -4.043 -7.987 1.00 63.21 H new ATOM 0 HZ2 TRP A 18 7.343 -2.954 -12.832 1.00 51.31 H new ATOM 0 HZ3 TRP A 18 7.704 -1.705 -8.756 1.00 60.45 H new ATOM 0 HH2 TRP A 18 7.478 -1.170 -11.148 1.00 50.22 H new ATOM 267 N GLY A 19 9.855 -8.726 -6.985 1.00 51.21 N ATOM 268 CA GLY A 19 10.148 -9.775 -6.027 1.00 22.43 C ATOM 269 C GLY A 19 11.123 -9.327 -4.956 1.00 64.13 C ATOM 270 O GLY A 19 11.033 -9.756 -3.807 1.00 34.33 O ATOM 0 H GLY A 19 10.245 -8.875 -7.916 1.00 51.21 H new ATOM 0 HA2 GLY A 19 9.221 -10.102 -5.556 1.00 22.43 H new ATOM 0 HA3 GLY A 19 10.560 -10.637 -6.552 1.00 22.43 H new ATOM 274 N GLU A 20 12.060 -8.463 -5.335 1.00 53.33 N ATOM 275 CA GLU A 20 13.057 -7.959 -4.399 1.00 2.23 C ATOM 276 C GLU A 20 12.391 -7.254 -3.221 1.00 15.40 C ATOM 277 O GLU A 20 12.881 -7.308 -2.093 1.00 55.45 O ATOM 278 CB GLU A 20 14.015 -6.998 -5.107 1.00 33.11 C ATOM 279 CG GLU A 20 15.209 -7.689 -5.744 1.00 52.42 C ATOM 280 CD GLU A 20 16.262 -8.089 -4.729 1.00 13.41 C ATOM 281 OE1 GLU A 20 16.395 -7.388 -3.704 1.00 33.11 O ATOM 282 OE2 GLU A 20 16.952 -9.103 -4.960 1.00 65.11 O ATOM 0 H GLU A 20 12.149 -8.098 -6.283 1.00 53.33 H new ATOM 0 HA GLU A 20 13.622 -8.810 -4.019 1.00 2.23 H new ATOM 0 HB2 GLU A 20 13.468 -6.454 -5.877 1.00 33.11 H new ATOM 0 HB3 GLU A 20 14.373 -6.260 -4.389 1.00 33.11 H new ATOM 0 HG2 GLU A 20 14.868 -8.576 -6.277 1.00 52.42 H new ATOM 0 HG3 GLU A 20 15.656 -7.025 -6.483 1.00 52.42 H new ATOM 289 N ALA A 21 11.270 -6.592 -3.492 1.00 62.12 N ATOM 290 CA ALA A 21 10.535 -5.877 -2.456 1.00 62.41 C ATOM 291 C ALA A 21 10.094 -6.823 -1.345 1.00 35.44 C ATOM 292 O ALA A 21 10.392 -6.601 -0.171 1.00 41.21 O ATOM 293 CB ALA A 21 9.331 -5.168 -3.057 1.00 41.33 C ATOM 0 H ALA A 21 10.851 -6.536 -4.421 1.00 62.12 H new ATOM 0 HA ALA A 21 11.201 -5.132 -2.021 1.00 62.41 H new ATOM 0 HB1 ALA A 21 8.791 -4.638 -2.272 1.00 41.33 H new ATOM 0 HB2 ALA A 21 9.667 -4.456 -3.811 1.00 41.33 H new ATOM 0 HB3 ALA A 21 8.671 -5.901 -3.520 1.00 41.33 H new ATOM 299 N PHE A 22 9.380 -7.879 -1.721 1.00 61.34 N ATOM 300 CA PHE A 22 8.896 -8.859 -0.756 1.00 14.33 C ATOM 301 C PHE A 22 10.053 -9.661 -0.167 1.00 53.41 C ATOM 302 O PHE A 22 10.091 -9.925 1.034 1.00 32.15 O ATOM 303 CB PHE A 22 7.890 -9.803 -1.416 1.00 74.55 C ATOM 304 CG PHE A 22 6.762 -9.091 -2.107 1.00 1.21 C ATOM 305 CD1 PHE A 22 5.614 -8.747 -1.412 1.00 53.22 C ATOM 306 CD2 PHE A 22 6.850 -8.765 -3.451 1.00 24.41 C ATOM 307 CE1 PHE A 22 4.574 -8.091 -2.044 1.00 43.44 C ATOM 308 CE2 PHE A 22 5.815 -8.109 -4.088 1.00 55.12 C ATOM 309 CZ PHE A 22 4.675 -7.772 -3.385 1.00 33.25 C ATOM 0 H PHE A 22 9.124 -8.078 -2.688 1.00 61.34 H new ATOM 0 HA PHE A 22 8.402 -8.321 0.053 1.00 14.33 H new ATOM 0 HB2 PHE A 22 8.412 -10.428 -2.140 1.00 74.55 H new ATOM 0 HB3 PHE A 22 7.478 -10.469 -0.658 1.00 74.55 H new ATOM 0 HD1 PHE A 22 5.530 -8.994 -0.364 1.00 53.22 H new ATOM 0 HD2 PHE A 22 7.738 -9.027 -4.007 1.00 24.41 H new ATOM 0 HE1 PHE A 22 3.684 -7.828 -1.491 1.00 43.44 H new ATOM 0 HE2 PHE A 22 5.897 -7.860 -5.136 1.00 55.12 H new ATOM 0 HZ PHE A 22 3.864 -7.260 -3.882 1.00 33.25 H new ATOM 319 N SER A 23 10.994 -10.045 -1.023 1.00 2.00 N ATOM 320 CA SER A 23 12.151 -10.821 -0.590 1.00 14.53 C ATOM 321 C SER A 23 12.885 -10.113 0.545 1.00 43.23 C ATOM 322 O SER A 23 13.508 -10.754 1.391 1.00 51.22 O ATOM 323 CB SER A 23 13.104 -11.053 -1.763 1.00 41.13 C ATOM 324 OG SER A 23 14.034 -12.081 -1.469 1.00 73.22 O ATOM 0 H SER A 23 10.978 -9.832 -2.020 1.00 2.00 H new ATOM 0 HA SER A 23 11.796 -11.785 -0.225 1.00 14.53 H new ATOM 0 HB2 SER A 23 12.533 -11.319 -2.653 1.00 41.13 H new ATOM 0 HB3 SER A 23 13.637 -10.130 -1.990 1.00 41.13 H new ATOM 0 HG SER A 23 14.631 -12.211 -2.235 1.00 73.22 H new ATOM 330 N ALA A 24 12.807 -8.786 0.555 1.00 64.13 N ATOM 331 CA ALA A 24 13.463 -7.990 1.585 1.00 35.22 C ATOM 332 C ALA A 24 12.866 -8.273 2.960 1.00 71.42 C ATOM 333 O ALA A 24 13.590 -8.418 3.944 1.00 61.44 O ATOM 334 CB ALA A 24 13.355 -6.509 1.256 1.00 13.40 C ATOM 0 H ALA A 24 12.296 -8.240 -0.139 1.00 64.13 H new ATOM 0 HA ALA A 24 14.516 -8.270 1.610 1.00 35.22 H new ATOM 0 HB1 ALA A 24 13.849 -5.927 2.034 1.00 13.40 H new ATOM 0 HB2 ALA A 24 13.834 -6.314 0.297 1.00 13.40 H new ATOM 0 HB3 ALA A 24 12.304 -6.224 1.202 1.00 13.40 H new ATOM 340 N GLY A 25 11.540 -8.350 3.020 1.00 32.21 N ATOM 341 CA GLY A 25 10.869 -8.615 4.279 1.00 14.12 C ATOM 342 C GLY A 25 10.997 -10.062 4.712 1.00 43.02 C ATOM 343 O GLY A 25 11.081 -10.356 5.904 1.00 33.04 O ATOM 0 H GLY A 25 10.919 -8.234 2.219 1.00 32.21 H new ATOM 0 HA2 GLY A 25 11.286 -7.970 5.052 1.00 14.12 H new ATOM 0 HA3 GLY A 25 9.814 -8.359 4.185 1.00 14.12 H new ATOM 347 N VAL A 26 11.012 -10.969 3.741 1.00 71.45 N ATOM 348 CA VAL A 26 11.131 -12.394 4.027 1.00 35.00 C ATOM 349 C VAL A 26 12.368 -12.684 4.869 1.00 62.24 C ATOM 350 O VAL A 26 12.347 -13.548 5.746 1.00 0.33 O ATOM 351 CB VAL A 26 11.198 -13.223 2.731 1.00 65.41 C ATOM 352 CG1 VAL A 26 11.336 -14.704 3.051 1.00 62.11 C ATOM 353 CG2 VAL A 26 9.971 -12.967 1.870 1.00 33.51 C ATOM 0 H VAL A 26 10.943 -10.742 2.749 1.00 71.45 H new ATOM 0 HA VAL A 26 10.240 -12.680 4.586 1.00 35.00 H new ATOM 0 HB VAL A 26 12.079 -12.914 2.168 1.00 65.41 H new ATOM 0 HG11 VAL A 26 11.382 -15.274 2.123 1.00 62.11 H new ATOM 0 HG12 VAL A 26 12.249 -14.869 3.624 1.00 62.11 H new ATOM 0 HG13 VAL A 26 10.477 -15.031 3.636 1.00 62.11 H new ATOM 0 HG21 VAL A 26 10.036 -13.561 0.958 1.00 33.51 H new ATOM 0 HG22 VAL A 26 9.074 -13.247 2.423 1.00 33.51 H new ATOM 0 HG23 VAL A 26 9.923 -11.909 1.611 1.00 33.51 H new ATOM 363 N HIS A 27 13.447 -11.957 4.596 1.00 54.54 N ATOM 364 CA HIS A 27 14.695 -12.135 5.329 1.00 51.22 C ATOM 365 C HIS A 27 14.510 -11.800 6.806 1.00 70.02 C ATOM 366 O HIS A 27 14.922 -12.562 7.681 1.00 51.50 O ATOM 367 CB HIS A 27 15.793 -11.257 4.729 1.00 44.05 C ATOM 368 CG HIS A 27 17.172 -11.635 5.174 1.00 45.10 C ATOM 369 ND1 HIS A 27 18.082 -10.721 5.664 1.00 70.44 N ATOM 370 CD2 HIS A 27 17.795 -12.836 5.203 1.00 22.34 C ATOM 371 CE1 HIS A 27 19.205 -11.344 5.973 1.00 21.32 C ATOM 372 NE2 HIS A 27 19.057 -12.629 5.704 1.00 40.11 N ATOM 0 H HIS A 27 13.482 -11.239 3.872 1.00 54.54 H new ATOM 0 HA HIS A 27 14.990 -13.181 5.246 1.00 51.22 H new ATOM 0 HB2 HIS A 27 15.742 -11.317 3.642 1.00 44.05 H new ATOM 0 HB3 HIS A 27 15.605 -10.218 5.000 1.00 44.05 H new ATOM 0 HD2 HIS A 27 17.377 -13.782 4.890 1.00 22.34 H new ATOM 0 HE1 HIS A 27 20.093 -10.881 6.377 1.00 21.32 H new ATOM 0 HE2 HIS A 27 19.765 -13.350 5.845 1.00 40.11 H new ATOM 380 N ARG A 28 13.889 -10.656 7.075 1.00 31.41 N ATOM 381 CA ARG A 28 13.652 -10.220 8.446 1.00 75.22 C ATOM 382 C ARG A 28 12.706 -11.178 9.165 1.00 52.31 C ATOM 383 O ARG A 28 12.962 -11.586 10.298 1.00 1.05 O ATOM 384 CB ARG A 28 13.070 -8.805 8.460 1.00 71.41 C ATOM 385 CG ARG A 28 14.116 -7.715 8.293 1.00 32.21 C ATOM 386 CD ARG A 28 14.356 -7.393 6.826 1.00 32.24 C ATOM 387 NE ARG A 28 14.887 -6.045 6.642 1.00 60.42 N ATOM 388 CZ ARG A 28 15.445 -5.624 5.512 1.00 11.44 C ATOM 389 NH1 ARG A 28 15.544 -6.440 4.473 1.00 75.24 N ATOM 390 NH2 ARG A 28 15.905 -4.382 5.421 1.00 21.45 N ATOM 0 H ARG A 28 13.541 -10.015 6.362 1.00 31.41 H new ATOM 0 HA ARG A 28 14.607 -10.218 8.971 1.00 75.22 H new ATOM 0 HB2 ARG A 28 12.334 -8.716 7.661 1.00 71.41 H new ATOM 0 HB3 ARG A 28 12.541 -8.648 9.400 1.00 71.41 H new ATOM 0 HG2 ARG A 28 13.792 -6.815 8.816 1.00 32.21 H new ATOM 0 HG3 ARG A 28 15.051 -8.033 8.755 1.00 32.21 H new ATOM 0 HD2 ARG A 28 15.053 -8.118 6.405 1.00 32.24 H new ATOM 0 HD3 ARG A 28 13.421 -7.493 6.275 1.00 32.24 H new ATOM 0 HE ARG A 28 14.826 -5.392 7.423 1.00 60.42 H new ATOM 0 HH11 ARG A 28 15.191 -7.395 4.539 1.00 75.24 H new ATOM 0 HH12 ARG A 28 15.973 -6.113 3.607 1.00 75.24 H new ATOM 0 HH21 ARG A 28 15.830 -3.751 6.219 1.00 21.45 H new ATOM 0 HH22 ARG A 28 16.333 -4.059 4.553 1.00 21.45 H new ATOM 404 N LEU A 29 11.612 -11.532 8.499 1.00 0.43 N ATOM 405 CA LEU A 29 10.627 -12.441 9.075 1.00 51.14 C ATOM 406 C LEU A 29 11.224 -13.829 9.285 1.00 42.41 C ATOM 407 O LEU A 29 10.788 -14.577 10.159 1.00 74.25 O ATOM 408 CB LEU A 29 9.399 -12.534 8.168 1.00 53.15 C ATOM 409 CG LEU A 29 8.752 -11.205 7.775 1.00 32.13 C ATOM 410 CD1 LEU A 29 8.084 -11.318 6.414 1.00 53.02 C ATOM 411 CD2 LEU A 29 7.746 -10.770 8.831 1.00 53.33 C ATOM 0 H LEU A 29 11.385 -11.204 7.560 1.00 0.43 H new ATOM 0 HA LEU A 29 10.326 -12.045 10.045 1.00 51.14 H new ATOM 0 HB2 LEU A 29 9.684 -13.060 7.257 1.00 53.15 H new ATOM 0 HB3 LEU A 29 8.649 -13.147 8.668 1.00 53.15 H new ATOM 0 HG LEU A 29 9.533 -10.447 7.711 1.00 32.13 H new ATOM 0 HD11 LEU A 29 7.629 -10.363 6.151 1.00 53.02 H new ATOM 0 HD12 LEU A 29 8.829 -11.584 5.664 1.00 53.02 H new ATOM 0 HD13 LEU A 29 7.314 -12.089 6.449 1.00 53.02 H new ATOM 0 HD21 LEU A 29 7.295 -9.823 8.536 1.00 53.33 H new ATOM 0 HD22 LEU A 29 6.968 -11.528 8.927 1.00 53.33 H new ATOM 0 HD23 LEU A 29 8.253 -10.648 9.788 1.00 53.33 H new ATOM 423 N ALA A 30 12.227 -14.164 8.479 1.00 14.13 N ATOM 424 CA ALA A 30 12.887 -15.460 8.580 1.00 52.40 C ATOM 425 C ALA A 30 13.390 -15.711 9.997 1.00 12.25 C ATOM 426 O ALA A 30 13.483 -16.855 10.439 1.00 22.11 O ATOM 427 CB ALA A 30 14.037 -15.545 7.587 1.00 14.41 C ATOM 0 H ALA A 30 12.600 -13.556 7.750 1.00 14.13 H new ATOM 0 HA ALA A 30 12.156 -16.232 8.340 1.00 52.40 H new ATOM 0 HB1 ALA A 30 14.521 -16.518 7.673 1.00 14.41 H new ATOM 0 HB2 ALA A 30 13.654 -15.419 6.575 1.00 14.41 H new ATOM 0 HB3 ALA A 30 14.761 -14.759 7.801 1.00 14.41 H new ATOM 433 N ASN A 31 13.713 -14.633 10.705 1.00 22.33 N ATOM 434 CA ASN A 31 14.208 -14.738 12.073 1.00 3.31 C ATOM 435 C ASN A 31 13.052 -14.831 13.064 1.00 3.44 C ATOM 436 O ASN A 31 13.182 -15.430 14.131 1.00 72.22 O ATOM 437 CB ASN A 31 15.090 -13.534 12.412 1.00 52.12 C ATOM 438 CG ASN A 31 16.046 -13.820 13.554 1.00 75.31 C ATOM 439 OD1 ASN A 31 15.668 -13.759 14.724 1.00 30.11 O ATOM 440 ND2 ASN A 31 17.291 -14.135 13.218 1.00 2.21 N ATOM 0 H ASN A 31 13.641 -13.678 10.354 1.00 22.33 H new ATOM 0 HA ASN A 31 14.803 -15.648 12.149 1.00 3.31 H new ATOM 0 HB2 ASN A 31 15.660 -13.244 11.529 1.00 52.12 H new ATOM 0 HB3 ASN A 31 14.457 -12.686 12.675 1.00 52.12 H new ATOM 0 HD21 ASN A 31 17.979 -14.339 13.943 1.00 2.21 H new ATOM 0 HD22 ASN A 31 17.560 -14.173 12.235 1.00 2.21 H new ATOM 447 N GLY A 32 11.921 -14.233 12.704 1.00 53.34 N ATOM 448 CA GLY A 32 10.758 -14.260 13.572 1.00 50.15 C ATOM 449 C GLY A 32 9.619 -13.412 13.041 1.00 11.24 C ATOM 450 O GLY A 32 9.631 -12.189 13.176 1.00 22.10 O ATOM 0 H GLY A 32 11.789 -13.730 11.826 1.00 53.34 H new ATOM 0 HA2 GLY A 32 10.418 -15.289 13.687 1.00 50.15 H new ATOM 0 HA3 GLY A 32 11.040 -13.905 14.563 1.00 50.15 H new ATOM 454 N GLY A 33 8.631 -14.063 12.435 1.00 52.23 N ATOM 455 CA GLY A 33 7.494 -13.344 11.890 1.00 72.32 C ATOM 456 C GLY A 33 6.541 -14.252 11.138 1.00 52.03 C ATOM 457 O GLY A 33 6.105 -15.276 11.662 1.00 63.34 O ATOM 0 H GLY A 33 8.597 -15.075 12.312 1.00 52.23 H new ATOM 0 HA2 GLY A 33 6.958 -12.850 12.700 1.00 72.32 H new ATOM 0 HA3 GLY A 33 7.850 -12.561 11.220 1.00 72.32 H new ATOM 461 N ASN A 34 6.215 -13.874 9.906 1.00 73.43 N ATOM 462 CA ASN A 34 5.305 -14.661 9.081 1.00 72.11 C ATOM 463 C ASN A 34 6.078 -15.610 8.171 1.00 24.40 C ATOM 464 O ASN A 34 5.801 -16.808 8.127 1.00 64.22 O ATOM 465 CB ASN A 34 4.419 -13.739 8.240 1.00 24.21 C ATOM 466 CG ASN A 34 3.431 -12.959 9.085 1.00 51.43 C ATOM 467 OD1 ASN A 34 2.277 -13.360 9.240 1.00 43.43 O ATOM 468 ND2 ASN A 34 3.880 -11.837 9.636 1.00 50.25 N ATOM 0 H ASN A 34 6.567 -13.028 9.457 1.00 73.43 H new ATOM 0 HA ASN A 34 4.675 -15.254 9.744 1.00 72.11 H new ATOM 0 HB2 ASN A 34 5.048 -13.043 7.685 1.00 24.21 H new ATOM 0 HB3 ASN A 34 3.875 -14.333 7.505 1.00 24.21 H new ATOM 0 HD21 ASN A 34 3.261 -11.270 10.215 1.00 50.25 H new ATOM 0 HD22 ASN A 34 4.844 -11.543 9.481 1.00 50.25 H new ATOM 475 N GLY A 35 7.051 -15.066 7.446 1.00 1.32 N ATOM 476 CA GLY A 35 7.850 -15.878 6.547 1.00 3.15 C ATOM 477 C GLY A 35 8.856 -16.740 7.285 1.00 42.54 C ATOM 478 O GLY A 35 10.017 -16.358 7.439 1.00 54.12 O ATOM 0 H GLY A 35 7.300 -14.077 7.465 1.00 1.32 H new ATOM 0 HA2 GLY A 35 7.192 -16.516 5.957 1.00 3.15 H new ATOM 0 HA3 GLY A 35 8.376 -15.229 5.847 1.00 3.15 H new ATOM 482 N PHE A 36 8.411 -17.905 7.743 1.00 4.21 N ATOM 483 CA PHE A 36 9.281 -18.822 8.471 1.00 75.22 C ATOM 484 C PHE A 36 9.694 -19.996 7.587 1.00 1.35 C ATOM 485 O PHE A 36 10.018 -21.075 8.083 1.00 71.01 O ATOM 486 CB PHE A 36 8.575 -19.338 9.727 1.00 63.33 C ATOM 487 CG PHE A 36 9.476 -19.431 10.925 1.00 63.32 C ATOM 488 CD1 PHE A 36 9.828 -18.294 11.633 1.00 5.41 C ATOM 489 CD2 PHE A 36 9.971 -20.656 11.343 1.00 32.10 C ATOM 490 CE1 PHE A 36 10.658 -18.376 12.735 1.00 21.44 C ATOM 491 CE2 PHE A 36 10.801 -20.745 12.445 1.00 75.11 C ATOM 492 CZ PHE A 36 11.144 -19.604 13.143 1.00 53.34 C ATOM 0 H PHE A 36 7.454 -18.237 7.623 1.00 4.21 H new ATOM 0 HA PHE A 36 10.178 -18.278 8.765 1.00 75.22 H new ATOM 0 HB2 PHE A 36 7.739 -18.679 9.961 1.00 63.33 H new ATOM 0 HB3 PHE A 36 8.156 -20.323 9.520 1.00 63.33 H new ATOM 0 HD1 PHE A 36 9.449 -17.332 11.320 1.00 5.41 H new ATOM 0 HD2 PHE A 36 9.705 -21.552 10.801 1.00 32.10 H new ATOM 0 HE1 PHE A 36 10.927 -17.481 13.277 1.00 21.44 H new ATOM 0 HE2 PHE A 36 11.181 -21.706 12.760 1.00 75.11 H new ATOM 0 HZ PHE A 36 11.790 -19.671 14.006 1.00 53.34 H new ATOM 502 N TRP A 37 9.680 -19.776 6.278 1.00 52.11 N ATOM 503 CA TRP A 37 10.053 -20.815 5.325 1.00 73.04 C ATOM 504 C TRP A 37 10.878 -20.235 4.182 1.00 44.41 C ATOM 505 O TRP A 37 10.526 -19.203 3.609 1.00 21.22 O ATOM 506 CB TRP A 37 8.802 -21.500 4.770 1.00 3.32 C ATOM 507 CG TRP A 37 7.658 -21.522 5.738 1.00 4.25 C ATOM 508 CD1 TRP A 37 7.617 -22.163 6.944 1.00 41.33 C ATOM 509 CD2 TRP A 37 6.390 -20.876 5.582 1.00 44.33 C ATOM 510 NE1 TRP A 37 6.400 -21.954 7.546 1.00 74.14 N ATOM 511 CE2 TRP A 37 5.630 -21.167 6.731 1.00 74.02 C ATOM 512 CE3 TRP A 37 5.824 -20.078 4.584 1.00 44.13 C ATOM 513 CZ2 TRP A 37 4.334 -20.689 6.906 1.00 34.10 C ATOM 514 CZ3 TRP A 37 4.538 -19.605 4.759 1.00 40.41 C ATOM 515 CH2 TRP A 37 3.804 -19.910 5.913 1.00 64.51 C ATOM 0 H TRP A 37 9.415 -18.888 5.852 1.00 52.11 H new ATOM 0 HA TRP A 37 10.661 -21.552 5.849 1.00 73.04 H new ATOM 0 HB2 TRP A 37 8.489 -20.987 3.860 1.00 3.32 H new ATOM 0 HB3 TRP A 37 9.051 -22.523 4.490 1.00 3.32 H new ATOM 0 HD1 TRP A 37 8.423 -22.748 7.362 1.00 41.33 H new ATOM 0 HE1 TRP A 37 6.116 -22.325 8.453 1.00 74.14 H new ATOM 0 HE3 TRP A 37 6.382 -19.835 3.692 1.00 44.13 H new ATOM 0 HZ2 TRP A 37 3.767 -20.925 7.794 1.00 34.10 H new ATOM 0 HZ3 TRP A 37 4.090 -18.989 3.993 1.00 40.41 H new ATOM 0 HH2 TRP A 37 2.801 -19.523 6.021 1.00 64.51 H new TER 526 TRP A 37