USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 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+ 180:sc= 0 (180deg=0) 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= -1.36! C(o=-1.4!,f=-3.5!) USER MOD Single : A 8 HIS : no HD1:sc= -0.138 K(o=-0.14,f=-0.77) USER MOD Single : A 9 SER OG : rot -48:sc= 0.29 USER MOD Single : A 10 THR OG1 : rot -123:sc= 1.32 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -1 X(o=-1,f=-0.83!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.56 K(o=-0.56,f=0) USER MOD Single : A 34 ASN : amide:sc=-0.00106 X(o=-0.0011,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.066 -5.418 -7.210 1.00 41.11 N ATOM 2 CA LYS A 1 0.047 -5.232 -5.768 1.00 41.13 C ATOM 3 C LYS A 1 1.280 -5.945 -5.223 1.00 20.33 C ATOM 4 O LYS A 1 1.517 -7.115 -5.526 1.00 3.22 O ATOM 5 CB LYS A 1 -1.209 -5.753 -5.066 1.00 40.32 C ATOM 6 CG LYS A 1 -2.360 -4.762 -5.066 1.00 34.13 C ATOM 7 CD LYS A 1 -3.585 -5.331 -4.369 1.00 72.14 C ATOM 8 CE LYS A 1 -3.536 -5.088 -2.869 1.00 33.23 C ATOM 9 NZ LYS A 1 -3.997 -3.717 -2.513 1.00 61.43 N ATOM 0 H1 LYS A 1 -0.912 -4.924 -7.558 1.00 41.11 H new ATOM 0 H2 LYS A 1 0.778 -5.030 -7.677 1.00 41.11 H new ATOM 0 H3 LYS A 1 -0.145 -6.433 -7.424 1.00 41.11 H new ATOM 0 HA LYS A 1 0.149 -4.165 -5.571 1.00 41.13 H new ATOM 0 HB2 LYS A 1 -1.532 -6.673 -5.553 1.00 40.32 H new ATOM 0 HB3 LYS A 1 -0.960 -6.008 -4.036 1.00 40.32 H new ATOM 0 HG2 LYS A 1 -2.050 -3.843 -4.568 1.00 34.13 H new ATOM 0 HG3 LYS A 1 -2.614 -4.498 -6.093 1.00 34.13 H new ATOM 0 HD2 LYS A 1 -4.485 -4.876 -4.783 1.00 72.14 H new ATOM 0 HD3 LYS A 1 -3.651 -6.402 -4.563 1.00 72.14 H new ATOM 0 HE2 LYS A 1 -4.160 -5.824 -2.361 1.00 33.23 H new ATOM 0 HE3 LYS A 1 -2.517 -5.233 -2.511 1.00 33.23 H new ATOM 0 HZ1 LYS A 1 -3.948 -3.591 -1.482 1.00 61.43 H new ATOM 0 HZ2 LYS A 1 -3.387 -3.014 -2.977 1.00 61.43 H new ATOM 0 HZ3 LYS A 1 -4.978 -3.587 -2.832 1.00 61.43 H new ATOM 23 N TYR A 2 2.060 -5.235 -4.416 1.00 43.20 N ATOM 24 CA TYR A 2 3.269 -5.800 -3.829 1.00 22.11 C ATOM 25 C TYR A 2 3.605 -5.116 -2.507 1.00 54.53 C ATOM 26 O TYR A 2 2.952 -4.149 -2.112 1.00 74.33 O ATOM 27 CB TYR A 2 4.444 -5.664 -4.799 1.00 21.31 C ATOM 28 CG TYR A 2 4.196 -6.308 -6.144 1.00 50.14 C ATOM 29 CD1 TYR A 2 4.250 -7.688 -6.297 1.00 42.33 C ATOM 30 CD2 TYR A 2 3.906 -5.536 -7.263 1.00 2.33 C ATOM 31 CE1 TYR A 2 4.025 -8.280 -7.525 1.00 11.30 C ATOM 32 CE2 TYR A 2 3.678 -6.119 -8.494 1.00 20.20 C ATOM 33 CZ TYR A 2 3.739 -7.491 -8.620 1.00 70.41 C ATOM 34 OH TYR A 2 3.513 -8.077 -9.844 1.00 75.44 O ATOM 0 H TYR A 2 1.877 -4.267 -4.153 1.00 43.20 H new ATOM 0 HA TYR A 2 3.087 -6.857 -3.634 1.00 22.11 H new ATOM 0 HB2 TYR A 2 4.662 -4.606 -4.947 1.00 21.31 H new ATOM 0 HB3 TYR A 2 5.330 -6.112 -4.349 1.00 21.31 H new ATOM 0 HD1 TYR A 2 4.472 -8.309 -5.441 1.00 42.33 H new ATOM 0 HD2 TYR A 2 3.858 -4.461 -7.168 1.00 2.33 H new ATOM 0 HE1 TYR A 2 4.073 -9.354 -7.627 1.00 11.30 H new ATOM 0 HE2 TYR A 2 3.453 -5.504 -9.353 1.00 20.20 H new ATOM 0 HH TYR A 2 3.324 -7.383 -10.509 1.00 75.44 H new ATOM 44 N TYR A 3 4.627 -5.623 -1.829 1.00 24.22 N ATOM 45 CA TYR A 3 5.050 -5.063 -0.551 1.00 30.24 C ATOM 46 C TYR A 3 5.944 -3.844 -0.759 1.00 34.24 C ATOM 47 O TYR A 3 6.458 -3.267 0.198 1.00 24.01 O ATOM 48 CB TYR A 3 5.791 -6.118 0.272 1.00 21.33 C ATOM 49 CG TYR A 3 4.909 -6.842 1.264 1.00 0.04 C ATOM 50 CD1 TYR A 3 3.794 -7.555 0.841 1.00 30.02 C ATOM 51 CD2 TYR A 3 5.190 -6.812 2.625 1.00 73.12 C ATOM 52 CE1 TYR A 3 2.985 -8.217 1.744 1.00 74.21 C ATOM 53 CE2 TYR A 3 4.387 -7.473 3.534 1.00 11.54 C ATOM 54 CZ TYR A 3 3.286 -8.173 3.089 1.00 35.53 C ATOM 55 OH TYR A 3 2.482 -8.831 3.992 1.00 25.55 O ATOM 0 H TYR A 3 5.179 -6.421 -2.143 1.00 24.22 H new ATOM 0 HA TYR A 3 4.158 -4.749 -0.008 1.00 30.24 H new ATOM 0 HB2 TYR A 3 6.237 -6.847 -0.405 1.00 21.33 H new ATOM 0 HB3 TYR A 3 6.610 -5.639 0.809 1.00 21.33 H new ATOM 0 HD1 TYR A 3 3.556 -7.592 -0.212 1.00 30.02 H new ATOM 0 HD2 TYR A 3 6.050 -6.263 2.978 1.00 73.12 H new ATOM 0 HE1 TYR A 3 2.122 -8.766 1.399 1.00 74.21 H new ATOM 0 HE2 TYR A 3 4.621 -7.442 4.588 1.00 11.54 H new ATOM 0 HH TYR A 3 2.833 -8.701 4.898 1.00 25.55 H new ATOM 65 N GLY A 4 6.123 -3.458 -2.018 1.00 54.32 N ATOM 66 CA GLY A 4 6.953 -2.310 -2.331 1.00 3.41 C ATOM 67 C GLY A 4 7.007 -2.021 -3.818 1.00 2.30 C ATOM 68 O GLY A 4 7.982 -2.359 -4.488 1.00 30.23 O ATOM 0 H GLY A 4 5.708 -3.920 -2.827 1.00 54.32 H new ATOM 0 HA2 GLY A 4 6.569 -1.434 -1.808 1.00 3.41 H new ATOM 0 HA3 GLY A 4 7.963 -2.485 -1.961 1.00 3.41 H new ATOM 72 N ASN A 5 5.956 -1.394 -4.336 1.00 33.30 N ATOM 73 CA ASN A 5 5.886 -1.062 -5.754 1.00 63.14 C ATOM 74 C ASN A 5 6.729 0.171 -6.066 1.00 72.01 C ATOM 75 O ASN A 5 6.219 1.175 -6.561 1.00 11.44 O ATOM 76 CB ASN A 5 4.434 -0.821 -6.173 1.00 5.45 C ATOM 77 CG ASN A 5 3.458 -1.682 -5.395 1.00 60.34 C ATOM 78 OD1 ASN A 5 3.061 -2.755 -5.851 1.00 13.21 O ATOM 79 ND2 ASN A 5 3.066 -1.215 -4.216 1.00 23.34 N ATOM 0 H ASN A 5 5.141 -1.106 -3.795 1.00 33.30 H new ATOM 0 HA ASN A 5 6.284 -1.905 -6.319 1.00 63.14 H new ATOM 0 HB2 ASN A 5 4.185 0.230 -6.025 1.00 5.45 H new ATOM 0 HB3 ASN A 5 4.327 -1.027 -7.238 1.00 5.45 H new ATOM 0 HD21 ASN A 5 2.410 -1.751 -3.648 1.00 23.34 H new ATOM 0 HD22 ASN A 5 3.421 -0.321 -3.878 1.00 23.34 H new ATOM 86 N GLY A 6 8.023 0.086 -5.773 1.00 42.35 N ATOM 87 CA GLY A 6 8.916 1.201 -6.030 1.00 1.34 C ATOM 88 C GLY A 6 9.402 1.237 -7.465 1.00 10.10 C ATOM 89 O GLY A 6 9.972 0.265 -7.960 1.00 23.45 O ATOM 0 H GLY A 6 8.469 -0.735 -5.363 1.00 42.35 H new ATOM 0 HA2 GLY A 6 8.402 2.134 -5.800 1.00 1.34 H new ATOM 0 HA3 GLY A 6 9.774 1.137 -5.361 1.00 1.34 H new ATOM 93 N VAL A 7 9.175 2.361 -8.137 1.00 54.03 N ATOM 94 CA VAL A 7 9.593 2.520 -9.525 1.00 73.30 C ATOM 95 C VAL A 7 11.112 2.588 -9.637 1.00 14.20 C ATOM 96 O VAL A 7 11.671 2.462 -10.727 1.00 20.23 O ATOM 97 CB VAL A 7 8.985 3.788 -10.153 1.00 11.12 C ATOM 98 CG1 VAL A 7 9.282 3.841 -11.644 1.00 11.13 C ATOM 99 CG2 VAL A 7 7.486 3.843 -9.897 1.00 63.01 C ATOM 0 H VAL A 7 8.704 3.175 -7.743 1.00 54.03 H new ATOM 0 HA VAL A 7 9.231 1.646 -10.067 1.00 73.30 H new ATOM 0 HB VAL A 7 9.443 4.660 -9.685 1.00 11.12 H new ATOM 0 HG11 VAL A 7 8.845 4.744 -12.070 1.00 11.13 H new ATOM 0 HG12 VAL A 7 10.361 3.852 -11.800 1.00 11.13 H new ATOM 0 HG13 VAL A 7 8.854 2.965 -12.132 1.00 11.13 H new ATOM 0 HG21 VAL A 7 7.073 4.745 -10.348 1.00 63.01 H new ATOM 0 HG22 VAL A 7 7.009 2.967 -10.337 1.00 63.01 H new ATOM 0 HG23 VAL A 7 7.301 3.856 -8.823 1.00 63.01 H new ATOM 109 N HIS A 8 11.775 2.789 -8.502 1.00 73.24 N ATOM 110 CA HIS A 8 13.231 2.873 -8.473 1.00 15.05 C ATOM 111 C HIS A 8 13.857 1.483 -8.534 1.00 54.12 C ATOM 112 O HIS A 8 13.225 0.491 -8.171 1.00 63.43 O ATOM 113 CB HIS A 8 13.695 3.598 -7.209 1.00 54.51 C ATOM 114 CG HIS A 8 13.239 5.023 -7.135 1.00 50.30 C ATOM 115 ND1 HIS A 8 11.911 5.386 -7.063 1.00 34.11 N ATOM 116 CD2 HIS A 8 13.944 6.179 -7.120 1.00 61.45 C ATOM 117 CE1 HIS A 8 11.818 6.703 -7.009 1.00 22.41 C ATOM 118 NE2 HIS A 8 13.038 7.208 -7.042 1.00 22.42 N ATOM 0 H HIS A 8 11.328 2.897 -7.592 1.00 73.24 H new ATOM 0 HA HIS A 8 13.555 3.437 -9.347 1.00 15.05 H new ATOM 0 HB2 HIS A 8 13.325 3.061 -6.335 1.00 54.51 H new ATOM 0 HB3 HIS A 8 14.784 3.571 -7.163 1.00 54.51 H new ATOM 0 HD2 HIS A 8 15.019 6.274 -7.162 1.00 61.45 H new ATOM 0 HE1 HIS A 8 10.901 7.270 -6.948 1.00 22.41 H new ATOM 0 HE2 HIS A 8 13.270 8.201 -7.014 1.00 22.42 H new ATOM 126 N SER A 9 15.101 1.420 -8.997 1.00 21.21 N ATOM 127 CA SER A 9 15.811 0.151 -9.111 1.00 33.04 C ATOM 128 C SER A 9 15.148 -0.751 -10.147 1.00 33.42 C ATOM 129 O SER A 9 15.419 -1.951 -10.208 1.00 32.21 O ATOM 130 CB SER A 9 15.854 -0.556 -7.755 1.00 22.52 C ATOM 131 OG SER A 9 16.816 -1.597 -7.753 1.00 61.22 O ATOM 0 H SER A 9 15.638 2.233 -9.299 1.00 21.21 H new ATOM 0 HA SER A 9 16.830 0.360 -9.436 1.00 33.04 H new ATOM 0 HB2 SER A 9 16.092 0.165 -6.973 1.00 22.52 H new ATOM 0 HB3 SER A 9 14.871 -0.965 -7.523 1.00 22.52 H new ATOM 0 HG SER A 9 16.706 -2.146 -8.557 1.00 61.22 H new ATOM 137 N THR A 10 14.276 -0.165 -10.962 1.00 32.24 N ATOM 138 CA THR A 10 13.572 -0.914 -11.995 1.00 22.52 C ATOM 139 C THR A 10 14.528 -1.369 -13.092 1.00 2.31 C ATOM 140 O THR A 10 14.293 -2.378 -13.756 1.00 61.40 O ATOM 141 CB THR A 10 12.445 -0.077 -12.627 1.00 15.23 C ATOM 142 OG1 THR A 10 12.848 1.294 -12.725 1.00 21.45 O ATOM 143 CG2 THR A 10 11.169 -0.178 -11.804 1.00 2.44 C ATOM 0 H THR A 10 14.041 0.827 -10.926 1.00 32.24 H new ATOM 0 HA THR A 10 13.137 -1.788 -11.510 1.00 22.52 H new ATOM 0 HB THR A 10 12.247 -0.469 -13.625 1.00 15.23 H new ATOM 0 HG1 THR A 10 12.202 1.859 -12.253 1.00 21.45 H new ATOM 0 HG21 THR A 10 10.387 0.422 -12.270 1.00 2.44 H new ATOM 0 HG22 THR A 10 10.848 -1.219 -11.756 1.00 2.44 H new ATOM 0 HG23 THR A 10 11.356 0.191 -10.796 1.00 2.44 H new ATOM 151 N LYS A 11 15.608 -0.617 -13.277 1.00 63.54 N ATOM 152 CA LYS A 11 16.602 -0.943 -14.293 1.00 63.40 C ATOM 153 C LYS A 11 17.123 -2.365 -14.109 1.00 34.34 C ATOM 154 O LYS A 11 17.207 -3.134 -15.066 1.00 24.51 O ATOM 155 CB LYS A 11 17.766 0.049 -14.234 1.00 22.42 C ATOM 156 CG LYS A 11 18.879 -0.260 -15.221 1.00 11.33 C ATOM 157 CD LYS A 11 18.415 -0.084 -16.657 1.00 0.11 C ATOM 158 CE LYS A 11 17.976 -1.406 -17.267 1.00 24.42 C ATOM 159 NZ LYS A 11 18.219 -1.448 -18.735 1.00 45.24 N ATOM 0 H LYS A 11 15.817 0.222 -12.737 1.00 63.54 H new ATOM 0 HA LYS A 11 16.122 -0.874 -15.269 1.00 63.40 H new ATOM 0 HB2 LYS A 11 17.387 1.052 -14.429 1.00 22.42 H new ATOM 0 HB3 LYS A 11 18.178 0.054 -13.225 1.00 22.42 H new ATOM 0 HG2 LYS A 11 19.729 0.395 -15.029 1.00 11.33 H new ATOM 0 HG3 LYS A 11 19.225 -1.283 -15.072 1.00 11.33 H new ATOM 0 HD2 LYS A 11 17.588 0.625 -16.689 1.00 0.11 H new ATOM 0 HD3 LYS A 11 19.223 0.342 -17.252 1.00 0.11 H new ATOM 0 HE2 LYS A 11 18.513 -2.224 -16.787 1.00 24.42 H new ATOM 0 HE3 LYS A 11 16.915 -1.562 -17.070 1.00 24.42 H new ATOM 0 HZ1 LYS A 11 17.906 -2.365 -19.113 1.00 45.24 H new ATOM 0 HZ2 LYS A 11 17.686 -0.684 -19.197 1.00 45.24 H new ATOM 0 HZ3 LYS A 11 19.234 -1.325 -18.922 1.00 45.24 H new ATOM 173 N SER A 12 17.468 -2.708 -12.872 1.00 25.42 N ATOM 174 CA SER A 12 17.983 -4.037 -12.563 1.00 34.53 C ATOM 175 C SER A 12 16.945 -5.109 -12.882 1.00 73.20 C ATOM 176 O SER A 12 17.272 -6.288 -13.009 1.00 22.23 O ATOM 177 CB SER A 12 18.383 -4.122 -11.089 1.00 31.45 C ATOM 178 OG SER A 12 19.008 -5.361 -10.800 1.00 72.23 O ATOM 0 H SER A 12 17.400 -2.084 -12.068 1.00 25.42 H new ATOM 0 HA SER A 12 18.863 -4.212 -13.182 1.00 34.53 H new ATOM 0 HB2 SER A 12 19.061 -3.304 -10.845 1.00 31.45 H new ATOM 0 HB3 SER A 12 17.500 -4.002 -10.462 1.00 31.45 H new ATOM 0 HG SER A 12 19.255 -5.389 -9.852 1.00 72.23 H new ATOM 184 N GLY A 13 15.690 -4.689 -13.011 1.00 33.21 N ATOM 185 CA GLY A 13 14.622 -5.624 -13.314 1.00 60.21 C ATOM 186 C GLY A 13 13.321 -5.261 -12.627 1.00 54.21 C ATOM 187 O GLY A 13 13.273 -5.127 -11.404 1.00 74.04 O ATOM 0 H GLY A 13 15.394 -3.718 -12.911 1.00 33.21 H new ATOM 0 HA2 GLY A 13 14.464 -5.653 -14.392 1.00 60.21 H new ATOM 0 HA3 GLY A 13 14.923 -6.626 -13.009 1.00 60.21 H new ATOM 191 N SER A 14 12.262 -5.099 -13.415 1.00 4.11 N ATOM 192 CA SER A 14 10.955 -4.743 -12.876 1.00 22.04 C ATOM 193 C SER A 14 10.449 -5.821 -11.921 1.00 44.25 C ATOM 194 O SER A 14 10.175 -5.551 -10.752 1.00 71.12 O ATOM 195 CB SER A 14 9.950 -4.538 -14.011 1.00 21.42 C ATOM 196 OG SER A 14 9.325 -3.270 -13.916 1.00 33.42 O ATOM 0 H SER A 14 12.284 -5.209 -14.429 1.00 4.11 H new ATOM 0 HA SER A 14 11.060 -3.811 -12.321 1.00 22.04 H new ATOM 0 HB2 SER A 14 10.458 -4.625 -14.971 1.00 21.42 H new ATOM 0 HB3 SER A 14 9.194 -5.323 -13.978 1.00 21.42 H new ATOM 0 HG SER A 14 8.689 -3.163 -14.654 1.00 33.42 H new ATOM 202 N SER A 15 10.329 -7.043 -12.430 1.00 12.02 N ATOM 203 CA SER A 15 9.853 -8.162 -11.625 1.00 54.11 C ATOM 204 C SER A 15 10.945 -8.656 -10.682 1.00 32.34 C ATOM 205 O SER A 15 10.661 -9.161 -9.595 1.00 62.53 O ATOM 206 CB SER A 15 9.387 -9.306 -12.528 1.00 42.45 C ATOM 207 OG SER A 15 8.414 -10.105 -11.879 1.00 12.21 O ATOM 0 H SER A 15 10.555 -7.283 -13.395 1.00 12.02 H new ATOM 0 HA SER A 15 9.011 -7.815 -11.027 1.00 54.11 H new ATOM 0 HB2 SER A 15 8.972 -8.899 -13.450 1.00 42.45 H new ATOM 0 HB3 SER A 15 10.241 -9.923 -12.808 1.00 42.45 H new ATOM 0 HG SER A 15 8.132 -10.828 -12.478 1.00 12.21 H new ATOM 213 N VAL A 16 12.196 -8.507 -11.105 1.00 0.21 N ATOM 214 CA VAL A 16 13.332 -8.936 -10.299 1.00 24.53 C ATOM 215 C VAL A 16 13.536 -8.015 -9.101 1.00 63.14 C ATOM 216 O VAL A 16 14.115 -8.413 -8.091 1.00 52.41 O ATOM 217 CB VAL A 16 14.628 -8.974 -11.130 1.00 63.03 C ATOM 218 CG1 VAL A 16 15.759 -9.602 -10.330 1.00 33.14 C ATOM 219 CG2 VAL A 16 14.404 -9.728 -12.433 1.00 15.45 C ATOM 0 H VAL A 16 12.448 -8.092 -12.002 1.00 0.21 H new ATOM 0 HA VAL A 16 13.106 -9.942 -9.946 1.00 24.53 H new ATOM 0 HB VAL A 16 14.912 -7.950 -11.373 1.00 63.03 H new ATOM 0 HG11 VAL A 16 16.666 -9.620 -10.934 1.00 33.14 H new ATOM 0 HG12 VAL A 16 15.935 -9.016 -9.428 1.00 33.14 H new ATOM 0 HG13 VAL A 16 15.487 -10.621 -10.054 1.00 33.14 H new ATOM 0 HG21 VAL A 16 15.330 -9.745 -13.007 1.00 15.45 H new ATOM 0 HG22 VAL A 16 14.094 -10.750 -12.213 1.00 15.45 H new ATOM 0 HG23 VAL A 16 13.627 -9.230 -13.013 1.00 15.45 H new ATOM 229 N ASN A 17 13.056 -6.782 -9.222 1.00 43.43 N ATOM 230 CA ASN A 17 13.186 -5.802 -8.149 1.00 70.53 C ATOM 231 C ASN A 17 12.322 -6.189 -6.953 1.00 11.02 C ATOM 232 O ASN A 17 12.754 -6.090 -5.804 1.00 41.34 O ATOM 233 CB ASN A 17 12.791 -4.411 -8.650 1.00 22.55 C ATOM 234 CG ASN A 17 12.744 -3.387 -7.532 1.00 60.13 C ATOM 235 OD1 ASN A 17 11.807 -2.593 -7.442 1.00 63.41 O ATOM 236 ND2 ASN A 17 13.758 -3.400 -6.674 1.00 74.35 N ATOM 0 H ASN A 17 12.574 -6.437 -10.052 1.00 43.43 H new ATOM 0 HA ASN A 17 14.228 -5.783 -7.831 1.00 70.53 H new ATOM 0 HB2 ASN A 17 13.503 -4.085 -9.408 1.00 22.55 H new ATOM 0 HB3 ASN A 17 11.815 -4.465 -9.132 1.00 22.55 H new ATOM 0 HD21 ASN A 17 13.781 -2.734 -5.902 1.00 74.35 H new ATOM 0 HD22 ASN A 17 14.513 -4.076 -6.787 1.00 74.35 H new ATOM 243 N TRP A 18 11.100 -6.630 -7.230 1.00 44.14 N ATOM 244 CA TRP A 18 10.175 -7.032 -6.177 1.00 24.21 C ATOM 245 C TRP A 18 10.724 -8.220 -5.395 1.00 63.50 C ATOM 246 O TRP A 18 10.859 -8.163 -4.174 1.00 2.14 O ATOM 247 CB TRP A 18 8.812 -7.385 -6.774 1.00 40.41 C ATOM 248 CG TRP A 18 8.368 -6.433 -7.844 1.00 64.50 C ATOM 249 CD1 TRP A 18 7.781 -6.755 -9.034 1.00 50.03 C ATOM 250 CD2 TRP A 18 8.479 -5.006 -7.821 1.00 74.23 C ATOM 251 NE1 TRP A 18 7.519 -5.613 -9.753 1.00 24.41 N ATOM 252 CE2 TRP A 18 7.937 -4.527 -9.030 1.00 60.23 C ATOM 253 CE3 TRP A 18 8.980 -4.086 -6.897 1.00 31.03 C ATOM 254 CZ2 TRP A 18 7.885 -3.170 -9.336 1.00 42.03 C ATOM 255 CZ3 TRP A 18 8.928 -2.739 -7.202 1.00 70.31 C ATOM 256 CH2 TRP A 18 8.383 -2.291 -8.413 1.00 23.40 C ATOM 0 H TRP A 18 10.727 -6.718 -8.175 1.00 44.14 H new ATOM 0 HA TRP A 18 10.057 -6.193 -5.492 1.00 24.21 H new ATOM 0 HB2 TRP A 18 8.855 -8.392 -7.189 1.00 40.41 H new ATOM 0 HB3 TRP A 18 8.067 -7.399 -5.978 1.00 40.41 H new ATOM 0 HD1 TRP A 18 7.556 -7.759 -9.362 1.00 50.03 H new ATOM 0 HE1 TRP A 18 7.084 -5.580 -10.675 1.00 24.41 H new ATOM 0 HE3 TRP A 18 9.401 -4.421 -5.961 1.00 31.03 H new ATOM 0 HZ2 TRP A 18 7.466 -2.823 -10.269 1.00 42.03 H new ATOM 0 HZ3 TRP A 18 9.314 -2.019 -6.495 1.00 70.31 H new ATOM 0 HH2 TRP A 18 8.356 -1.232 -8.622 1.00 23.40 H new ATOM 267 N GLY A 19 11.040 -9.298 -6.108 1.00 12.23 N ATOM 268 CA GLY A 19 11.571 -10.484 -5.463 1.00 33.53 C ATOM 269 C GLY A 19 12.871 -10.215 -4.732 1.00 12.43 C ATOM 270 O GLY A 19 13.031 -10.602 -3.575 1.00 1.22 O ATOM 0 H GLY A 19 10.937 -9.370 -7.120 1.00 12.23 H new ATOM 0 HA2 GLY A 19 10.835 -10.871 -4.758 1.00 33.53 H new ATOM 0 HA3 GLY A 19 11.733 -11.259 -6.212 1.00 33.53 H new ATOM 274 N GLU A 20 13.802 -9.550 -5.409 1.00 11.11 N ATOM 275 CA GLU A 20 15.095 -9.231 -4.816 1.00 65.50 C ATOM 276 C GLU A 20 14.926 -8.350 -3.582 1.00 2.10 C ATOM 277 O GLU A 20 15.594 -8.549 -2.568 1.00 3.32 O ATOM 278 CB GLU A 20 15.991 -8.529 -5.839 1.00 22.52 C ATOM 279 CG GLU A 20 16.540 -9.460 -6.907 1.00 64.01 C ATOM 280 CD GLU A 20 17.772 -10.215 -6.446 1.00 71.10 C ATOM 281 OE1 GLU A 20 18.706 -9.567 -5.929 1.00 13.50 O ATOM 282 OE2 GLU A 20 17.802 -11.454 -6.602 1.00 44.53 O ATOM 0 H GLU A 20 13.685 -9.222 -6.368 1.00 11.11 H new ATOM 0 HA GLU A 20 15.566 -10.165 -4.511 1.00 65.50 H new ATOM 0 HB2 GLU A 20 15.424 -7.732 -6.320 1.00 22.52 H new ATOM 0 HB3 GLU A 20 16.824 -8.057 -5.317 1.00 22.52 H new ATOM 0 HG2 GLU A 20 15.767 -10.173 -7.194 1.00 64.01 H new ATOM 0 HG3 GLU A 20 16.785 -8.881 -7.797 1.00 64.01 H new ATOM 289 N ALA A 21 14.028 -7.375 -3.677 1.00 42.12 N ATOM 290 CA ALA A 21 13.770 -6.464 -2.569 1.00 55.34 C ATOM 291 C ALA A 21 13.134 -7.196 -1.393 1.00 21.53 C ATOM 292 O ALA A 21 13.684 -7.218 -0.292 1.00 24.34 O ATOM 293 CB ALA A 21 12.877 -5.319 -3.025 1.00 51.10 C ATOM 0 H ALA A 21 13.467 -7.196 -4.510 1.00 42.12 H new ATOM 0 HA ALA A 21 14.725 -6.057 -2.236 1.00 55.34 H new ATOM 0 HB1 ALA A 21 12.692 -4.646 -2.188 1.00 51.10 H new ATOM 0 HB2 ALA A 21 13.369 -4.772 -3.829 1.00 51.10 H new ATOM 0 HB3 ALA A 21 11.929 -5.718 -3.386 1.00 51.10 H new ATOM 299 N PHE A 22 11.972 -7.795 -1.632 1.00 61.23 N ATOM 300 CA PHE A 22 11.261 -8.528 -0.591 1.00 54.23 C ATOM 301 C PHE A 22 12.112 -9.674 -0.054 1.00 62.54 C ATOM 302 O PHE A 22 11.927 -10.122 1.077 1.00 23.32 O ATOM 303 CB PHE A 22 9.937 -9.071 -1.134 1.00 63.22 C ATOM 304 CG PHE A 22 9.077 -8.021 -1.776 1.00 75.14 C ATOM 305 CD1 PHE A 22 9.065 -6.724 -1.290 1.00 50.45 C ATOM 306 CD2 PHE A 22 8.279 -8.331 -2.866 1.00 64.44 C ATOM 307 CE1 PHE A 22 8.273 -5.756 -1.879 1.00 42.22 C ATOM 308 CE2 PHE A 22 7.486 -7.368 -3.460 1.00 12.44 C ATOM 309 CZ PHE A 22 7.484 -6.078 -2.966 1.00 14.12 C ATOM 0 H PHE A 22 11.503 -7.787 -2.538 1.00 61.23 H new ATOM 0 HA PHE A 22 11.055 -7.838 0.228 1.00 54.23 H new ATOM 0 HB2 PHE A 22 10.146 -9.854 -1.863 1.00 63.22 H new ATOM 0 HB3 PHE A 22 9.382 -9.535 -0.319 1.00 63.22 H new ATOM 0 HD1 PHE A 22 9.681 -6.466 -0.441 1.00 50.45 H new ATOM 0 HD2 PHE A 22 8.277 -9.338 -3.256 1.00 64.44 H new ATOM 0 HE1 PHE A 22 8.271 -4.749 -1.489 1.00 42.22 H new ATOM 0 HE2 PHE A 22 6.869 -7.623 -4.309 1.00 12.44 H new ATOM 0 HZ PHE A 22 6.867 -5.322 -3.429 1.00 14.12 H new ATOM 319 N SER A 23 13.046 -10.145 -0.875 1.00 74.34 N ATOM 320 CA SER A 23 13.923 -11.243 -0.486 1.00 3.41 C ATOM 321 C SER A 23 14.691 -10.899 0.787 1.00 51.31 C ATOM 322 O SER A 23 15.192 -11.783 1.481 1.00 54.00 O ATOM 323 CB SER A 23 14.904 -11.565 -1.615 1.00 50.31 C ATOM 324 OG SER A 23 16.206 -11.801 -1.108 1.00 40.40 O ATOM 0 H SER A 23 13.215 -9.783 -1.814 1.00 74.34 H new ATOM 0 HA SER A 23 13.304 -12.119 -0.292 1.00 3.41 H new ATOM 0 HB2 SER A 23 14.559 -12.443 -2.162 1.00 50.31 H new ATOM 0 HB3 SER A 23 14.931 -10.738 -2.324 1.00 50.31 H new ATOM 0 HG SER A 23 16.813 -12.006 -1.849 1.00 40.40 H new ATOM 330 N ALA A 24 14.779 -9.607 1.086 1.00 11.14 N ATOM 331 CA ALA A 24 15.483 -9.145 2.276 1.00 2.20 C ATOM 332 C ALA A 24 14.739 -9.546 3.545 1.00 23.51 C ATOM 333 O ALA A 24 15.264 -9.420 4.651 1.00 42.55 O ATOM 334 CB ALA A 24 15.669 -7.635 2.226 1.00 22.53 C ATOM 0 H ALA A 24 14.372 -8.862 0.521 1.00 11.14 H new ATOM 0 HA ALA A 24 16.463 -9.621 2.295 1.00 2.20 H new ATOM 0 HB1 ALA A 24 16.196 -7.304 3.121 1.00 22.53 H new ATOM 0 HB2 ALA A 24 16.250 -7.369 1.343 1.00 22.53 H new ATOM 0 HB3 ALA A 24 14.694 -7.150 2.178 1.00 22.53 H new ATOM 340 N GLY A 25 13.512 -10.031 3.378 1.00 25.44 N ATOM 341 CA GLY A 25 12.716 -10.443 4.520 1.00 62.35 C ATOM 342 C GLY A 25 12.337 -11.910 4.463 1.00 4.01 C ATOM 343 O GLY A 25 12.145 -12.549 5.497 1.00 35.24 O ATOM 0 H GLY A 25 13.055 -10.146 2.473 1.00 25.44 H new ATOM 0 HA2 GLY A 25 13.274 -10.250 5.436 1.00 62.35 H new ATOM 0 HA3 GLY A 25 11.810 -9.838 4.565 1.00 62.35 H new ATOM 347 N VAL A 26 12.229 -12.445 3.251 1.00 33.42 N ATOM 348 CA VAL A 26 11.870 -13.846 3.064 1.00 53.04 C ATOM 349 C VAL A 26 12.788 -14.761 3.866 1.00 41.11 C ATOM 350 O VAL A 26 12.366 -15.811 4.352 1.00 0.43 O ATOM 351 CB VAL A 26 11.933 -14.248 1.578 1.00 3.50 C ATOM 352 CG1 VAL A 26 11.115 -13.286 0.729 1.00 32.54 C ATOM 353 CG2 VAL A 26 13.377 -14.296 1.101 1.00 30.00 C ATOM 0 H VAL A 26 12.385 -11.930 2.384 1.00 33.42 H new ATOM 0 HA VAL A 26 10.846 -13.960 3.421 1.00 53.04 H new ATOM 0 HB VAL A 26 11.504 -15.244 1.470 1.00 3.50 H new ATOM 0 HG11 VAL A 26 11.171 -13.586 -0.317 1.00 32.54 H new ATOM 0 HG12 VAL A 26 10.076 -13.305 1.056 1.00 32.54 H new ATOM 0 HG13 VAL A 26 11.511 -12.277 0.839 1.00 32.54 H new ATOM 0 HG21 VAL A 26 13.404 -14.582 0.049 1.00 30.00 H new ATOM 0 HG22 VAL A 26 13.833 -13.313 1.222 1.00 30.00 H new ATOM 0 HG23 VAL A 26 13.931 -15.028 1.690 1.00 30.00 H new ATOM 363 N HIS A 27 14.047 -14.356 4.001 1.00 11.20 N ATOM 364 CA HIS A 27 15.026 -15.139 4.746 1.00 22.00 C ATOM 365 C HIS A 27 14.574 -15.344 6.189 1.00 70.13 C ATOM 366 O HIS A 27 14.833 -16.388 6.788 1.00 11.20 O ATOM 367 CB HIS A 27 16.390 -14.448 4.720 1.00 13.31 C ATOM 368 CG HIS A 27 17.478 -15.292 4.132 1.00 2.21 C ATOM 369 ND1 HIS A 27 17.541 -15.613 2.793 1.00 71.33 N ATOM 370 CD2 HIS A 27 18.552 -15.880 4.709 1.00 32.44 C ATOM 371 CE1 HIS A 27 18.605 -16.365 2.572 1.00 51.52 C ATOM 372 NE2 HIS A 27 19.236 -16.541 3.719 1.00 52.03 N ATOM 0 H HIS A 27 14.413 -13.490 3.604 1.00 11.20 H new ATOM 0 HA HIS A 27 15.112 -16.115 4.269 1.00 22.00 H new ATOM 0 HB2 HIS A 27 16.309 -13.524 4.148 1.00 13.31 H new ATOM 0 HB3 HIS A 27 16.667 -14.170 5.737 1.00 13.31 H new ATOM 0 HD2 HIS A 27 18.821 -15.837 5.754 1.00 32.44 H new ATOM 0 HE1 HIS A 27 18.907 -16.767 1.616 1.00 51.52 H new ATOM 0 HE2 HIS A 27 20.092 -17.080 3.848 1.00 52.03 H new ATOM 380 N ARG A 28 13.898 -14.341 6.740 1.00 21.30 N ATOM 381 CA ARG A 28 13.412 -14.411 8.113 1.00 71.23 C ATOM 382 C ARG A 28 12.296 -15.444 8.242 1.00 23.24 C ATOM 383 O ARG A 28 12.402 -16.394 9.020 1.00 51.40 O ATOM 384 CB ARG A 28 12.908 -13.041 8.568 1.00 12.42 C ATOM 385 CG ARG A 28 14.019 -12.030 8.803 1.00 31.44 C ATOM 386 CD ARG A 28 14.860 -12.400 10.015 1.00 44.10 C ATOM 387 NE ARG A 28 15.614 -11.258 10.527 1.00 61.44 N ATOM 388 CZ ARG A 28 16.734 -10.809 9.972 1.00 65.41 C ATOM 389 NH1 ARG A 28 17.228 -11.402 8.893 1.00 21.15 N ATOM 390 NH2 ARG A 28 17.363 -9.765 10.496 1.00 43.13 N ATOM 0 H ARG A 28 13.675 -13.471 6.257 1.00 21.30 H new ATOM 0 HA ARG A 28 14.242 -14.716 8.751 1.00 71.23 H new ATOM 0 HB2 ARG A 28 12.223 -12.647 7.817 1.00 12.42 H new ATOM 0 HB3 ARG A 28 12.337 -13.161 9.489 1.00 12.42 H new ATOM 0 HG2 ARG A 28 14.656 -11.975 7.920 1.00 31.44 H new ATOM 0 HG3 ARG A 28 13.587 -11.040 8.947 1.00 31.44 H new ATOM 0 HD2 ARG A 28 14.212 -12.789 10.801 1.00 44.10 H new ATOM 0 HD3 ARG A 28 15.551 -13.200 9.747 1.00 44.10 H new ATOM 0 HE ARG A 28 15.261 -10.780 11.356 1.00 61.44 H new ATOM 0 HH11 ARG A 28 16.747 -12.205 8.487 1.00 21.15 H new ATOM 0 HH12 ARG A 28 18.088 -11.055 8.469 1.00 21.15 H new ATOM 0 HH21 ARG A 28 16.987 -9.307 11.326 1.00 43.13 H new ATOM 0 HH22 ARG A 28 18.223 -9.421 10.069 1.00 43.13 H new ATOM 404 N LEU A 29 11.228 -15.252 7.477 1.00 72.54 N ATOM 405 CA LEU A 29 10.092 -16.167 7.506 1.00 54.03 C ATOM 406 C LEU A 29 10.509 -17.568 7.071 1.00 61.12 C ATOM 407 O LEU A 29 9.885 -18.558 7.451 1.00 60.43 O ATOM 408 CB LEU A 29 8.973 -15.651 6.599 1.00 62.14 C ATOM 409 CG LEU A 29 9.105 -15.987 5.113 1.00 44.13 C ATOM 410 CD1 LEU A 29 8.389 -17.290 4.794 1.00 12.11 C ATOM 411 CD2 LEU A 29 8.558 -14.852 4.259 1.00 62.42 C ATOM 0 H LEU A 29 11.124 -14.471 6.829 1.00 72.54 H new ATOM 0 HA LEU A 29 9.726 -16.219 8.531 1.00 54.03 H new ATOM 0 HB2 LEU A 29 8.026 -16.053 6.959 1.00 62.14 H new ATOM 0 HB3 LEU A 29 8.919 -14.567 6.703 1.00 62.14 H new ATOM 0 HG LEU A 29 10.163 -16.112 4.881 1.00 44.13 H new ATOM 0 HD11 LEU A 29 8.494 -17.512 3.732 1.00 12.11 H new ATOM 0 HD12 LEU A 29 8.827 -18.099 5.379 1.00 12.11 H new ATOM 0 HD13 LEU A 29 7.332 -17.194 5.042 1.00 12.11 H new ATOM 0 HD21 LEU A 29 8.660 -15.108 3.204 1.00 62.42 H new ATOM 0 HD22 LEU A 29 7.505 -14.695 4.494 1.00 62.42 H new ATOM 0 HD23 LEU A 29 9.116 -13.939 4.466 1.00 62.42 H new ATOM 423 N ALA A 30 11.570 -17.643 6.274 1.00 71.22 N ATOM 424 CA ALA A 30 12.073 -18.923 5.791 1.00 45.01 C ATOM 425 C ALA A 30 12.343 -19.879 6.948 1.00 2.21 C ATOM 426 O ALA A 30 11.866 -21.013 6.953 1.00 51.41 O ATOM 427 CB ALA A 30 13.337 -18.717 4.969 1.00 40.33 C ATOM 0 H ALA A 30 12.098 -16.833 5.949 1.00 71.22 H new ATOM 0 HA ALA A 30 11.308 -19.369 5.156 1.00 45.01 H new ATOM 0 HB1 ALA A 30 13.702 -19.681 4.615 1.00 40.33 H new ATOM 0 HB2 ALA A 30 13.115 -18.077 4.115 1.00 40.33 H new ATOM 0 HB3 ALA A 30 14.100 -18.245 5.588 1.00 40.33 H new ATOM 433 N ASN A 31 13.112 -19.413 7.927 1.00 31.12 N ATOM 434 CA ASN A 31 13.446 -20.228 9.090 1.00 42.13 C ATOM 435 C ASN A 31 12.370 -20.110 10.164 1.00 13.14 C ATOM 436 O ASN A 31 12.148 -21.038 10.940 1.00 32.43 O ATOM 437 CB ASN A 31 14.801 -19.806 9.661 1.00 25.52 C ATOM 438 CG ASN A 31 15.961 -20.488 8.961 1.00 22.12 C ATOM 439 OD1 ASN A 31 16.850 -21.044 9.606 1.00 2.14 O ATOM 440 ND2 ASN A 31 15.957 -20.448 7.634 1.00 41.22 N ATOM 0 H ASN A 31 13.515 -18.476 7.938 1.00 31.12 H new ATOM 0 HA ASN A 31 13.502 -21.268 8.770 1.00 42.13 H new ATOM 0 HB2 ASN A 31 14.910 -18.725 9.570 1.00 25.52 H new ATOM 0 HB3 ASN A 31 14.833 -20.041 10.725 1.00 25.52 H new ATOM 0 HD21 ASN A 31 16.711 -20.889 7.108 1.00 41.22 H new ATOM 0 HD22 ASN A 31 15.200 -19.976 7.140 1.00 41.22 H new ATOM 447 N GLY A 32 11.703 -18.960 10.203 1.00 72.12 N ATOM 448 CA GLY A 32 10.657 -18.742 11.185 1.00 2.52 C ATOM 449 C GLY A 32 9.418 -18.109 10.582 1.00 23.55 C ATOM 450 O GLY A 32 8.718 -18.735 9.787 1.00 0.25 O ATOM 0 H GLY A 32 11.869 -18.176 9.572 1.00 72.12 H new ATOM 0 HA2 GLY A 32 10.389 -19.694 11.643 1.00 2.52 H new ATOM 0 HA3 GLY A 32 11.038 -18.102 11.981 1.00 2.52 H new ATOM 454 N GLY A 33 9.146 -16.865 10.963 1.00 14.11 N ATOM 455 CA GLY A 33 7.981 -16.169 10.446 1.00 24.44 C ATOM 456 C GLY A 33 8.055 -14.672 10.668 1.00 42.31 C ATOM 457 O GLY A 33 7.029 -14.005 10.792 1.00 0.24 O ATOM 0 H GLY A 33 9.711 -16.326 11.620 1.00 14.11 H new ATOM 0 HA2 GLY A 33 7.885 -16.371 9.379 1.00 24.44 H new ATOM 0 HA3 GLY A 33 7.085 -16.561 10.927 1.00 24.44 H new ATOM 461 N ASN A 34 9.273 -14.142 10.719 1.00 41.13 N ATOM 462 CA ASN A 34 9.477 -12.713 10.929 1.00 31.22 C ATOM 463 C ASN A 34 9.651 -11.987 9.599 1.00 52.31 C ATOM 464 O ASN A 34 10.269 -10.925 9.536 1.00 53.33 O ATOM 465 CB ASN A 34 10.701 -12.477 11.816 1.00 11.31 C ATOM 466 CG ASN A 34 10.614 -11.173 12.586 1.00 34.34 C ATOM 467 OD1 ASN A 34 11.305 -10.205 12.270 1.00 21.03 O ATOM 468 ND2 ASN A 34 9.761 -11.144 13.604 1.00 52.41 N ATOM 0 H ASN A 34 10.133 -14.680 10.618 1.00 41.13 H new ATOM 0 HA ASN A 34 8.593 -12.314 11.427 1.00 31.22 H new ATOM 0 HB2 ASN A 34 10.802 -13.304 12.518 1.00 11.31 H new ATOM 0 HB3 ASN A 34 11.599 -12.472 11.198 1.00 11.31 H new ATOM 0 HD21 ASN A 34 9.659 -10.295 14.160 1.00 52.41 H new ATOM 0 HD22 ASN A 34 9.208 -11.971 13.830 1.00 52.41 H new ATOM 475 N GLY A 35 9.100 -12.568 8.537 1.00 44.40 N ATOM 476 CA GLY A 35 9.205 -11.962 7.222 1.00 1.34 C ATOM 477 C GLY A 35 7.869 -11.471 6.702 1.00 74.41 C ATOM 478 O GLY A 35 7.705 -11.248 5.502 1.00 24.41 O ATOM 0 H GLY A 35 8.583 -13.447 8.564 1.00 44.40 H new ATOM 0 HA2 GLY A 35 9.904 -11.127 7.265 1.00 1.34 H new ATOM 0 HA3 GLY A 35 9.619 -12.688 6.523 1.00 1.34 H new ATOM 482 N PHE A 36 6.909 -11.304 7.605 1.00 33.25 N ATOM 483 CA PHE A 36 5.578 -10.840 7.230 1.00 2.35 C ATOM 484 C PHE A 36 5.417 -9.352 7.530 1.00 62.14 C ATOM 485 O PHE A 36 4.307 -8.870 7.755 1.00 20.31 O ATOM 486 CB PHE A 36 4.507 -11.640 7.974 1.00 0.14 C ATOM 487 CG PHE A 36 3.273 -11.895 7.156 1.00 24.14 C ATOM 488 CD1 PHE A 36 3.359 -12.538 5.932 1.00 53.00 C ATOM 489 CD2 PHE A 36 2.029 -11.492 7.612 1.00 55.32 C ATOM 490 CE1 PHE A 36 2.225 -12.775 5.177 1.00 44.31 C ATOM 491 CE2 PHE A 36 0.892 -11.726 6.861 1.00 32.04 C ATOM 492 CZ PHE A 36 0.990 -12.367 5.642 1.00 65.21 C ATOM 0 H PHE A 36 7.028 -11.483 8.602 1.00 33.25 H new ATOM 0 HA PHE A 36 5.456 -10.993 6.158 1.00 2.35 H new ATOM 0 HB2 PHE A 36 4.930 -12.595 8.287 1.00 0.14 H new ATOM 0 HB3 PHE A 36 4.228 -11.103 8.880 1.00 0.14 H new ATOM 0 HD1 PHE A 36 4.322 -12.858 5.563 1.00 53.00 H new ATOM 0 HD2 PHE A 36 1.946 -10.990 8.564 1.00 55.32 H new ATOM 0 HE1 PHE A 36 2.305 -13.279 4.225 1.00 44.31 H new ATOM 0 HE2 PHE A 36 -0.073 -11.407 7.228 1.00 32.04 H new ATOM 0 HZ PHE A 36 0.103 -12.549 5.053 1.00 65.21 H new ATOM 502 N TRP A 37 6.532 -8.631 7.530 1.00 24.23 N ATOM 503 CA TRP A 37 6.516 -7.198 7.802 1.00 32.33 C ATOM 504 C TRP A 37 7.688 -6.501 7.121 1.00 61.21 C ATOM 505 O TRP A 37 8.579 -7.153 6.576 1.00 43.35 O ATOM 506 CB TRP A 37 6.562 -6.944 9.310 1.00 73.01 C ATOM 507 CG TRP A 37 5.219 -6.636 9.901 1.00 24.24 C ATOM 508 CD1 TRP A 37 4.296 -7.536 10.351 1.00 20.41 C ATOM 509 CD2 TRP A 37 4.650 -5.339 10.105 1.00 10.53 C ATOM 510 NE1 TRP A 37 3.187 -6.876 10.822 1.00 32.33 N ATOM 511 CE2 TRP A 37 3.379 -5.527 10.683 1.00 24.35 C ATOM 512 CE3 TRP A 37 5.090 -4.036 9.858 1.00 44.41 C ATOM 513 CZ2 TRP A 37 2.547 -4.462 11.015 1.00 2.54 C ATOM 514 CZ3 TRP A 37 4.263 -2.979 10.188 1.00 42.03 C ATOM 515 CH2 TRP A 37 3.004 -3.197 10.762 1.00 13.41 C ATOM 0 H TRP A 37 7.459 -9.015 7.345 1.00 24.23 H new ATOM 0 HA TRP A 37 5.590 -6.788 7.399 1.00 32.33 H new ATOM 0 HB2 TRP A 37 6.977 -7.821 9.807 1.00 73.01 H new ATOM 0 HB3 TRP A 37 7.239 -6.114 9.511 1.00 73.01 H new ATOM 0 HD1 TRP A 37 4.420 -8.609 10.338 1.00 20.41 H new ATOM 0 HE1 TRP A 37 2.355 -7.319 11.212 1.00 32.33 H new ATOM 0 HE3 TRP A 37 6.060 -3.858 9.417 1.00 44.41 H new ATOM 0 HZ2 TRP A 37 1.575 -4.628 11.457 1.00 2.54 H new ATOM 0 HZ3 TRP A 37 4.593 -1.968 10.000 1.00 42.03 H new ATOM 0 HH2 TRP A 37 2.382 -2.350 11.010 1.00 13.41 H new TER 526 TRP A 37