USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 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 Set 1.1: A 8 HIS : no HD1:sc= -0.185 X(o=-1.8,f=-1.9) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.66 X(o=-1.8,f=-2.1!) USER MOD Single : A 1 LYS N :NH3+ -115:sc= -0.665 (180deg=-0.724) 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= -0.852 K(o=-0.85,f=-2.6) USER MOD Single : A 9 SER OG : rot 50:sc= 0.0486 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 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= -0.0452 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00403 X(o=-0.004,f=-0.0057) USER MOD Single : A 31 ASN : amide:sc= -0.0674 X(o=-0.067,f=0) USER MOD Single : A 34 ASN : amide:sc=-0.00586 X(o=-0.0059,f=-0.0042) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.915 -1.891 -0.895 1.00 11.53 N ATOM 2 CA LYS A 1 2.956 -1.189 -1.637 1.00 75.54 C ATOM 3 C LYS A 1 4.110 -2.128 -1.974 1.00 10.12 C ATOM 4 O LYS A 1 5.271 -1.717 -1.994 1.00 74.41 O ATOM 5 CB LYS A 1 3.472 0.003 -0.829 1.00 64.13 C ATOM 6 CG LYS A 1 2.405 1.040 -0.526 1.00 44.50 C ATOM 7 CD LYS A 1 2.899 2.072 0.474 1.00 2.13 C ATOM 8 CE LYS A 1 1.923 3.231 0.608 1.00 33.43 C ATOM 9 NZ LYS A 1 2.093 3.953 1.900 1.00 74.35 N ATOM 0 H1 LYS A 1 1.046 -1.925 -1.465 1.00 11.53 H new ATOM 0 H2 LYS A 1 2.231 -2.860 -0.686 1.00 11.53 H new ATOM 0 H3 LYS A 1 1.725 -1.389 -0.004 1.00 11.53 H new ATOM 0 HA LYS A 1 2.522 -0.826 -2.569 1.00 75.54 H new ATOM 0 HB2 LYS A 1 3.892 -0.359 0.110 1.00 64.13 H new ATOM 0 HB3 LYS A 1 4.284 0.479 -1.378 1.00 64.13 H new ATOM 0 HG2 LYS A 1 2.109 1.539 -1.449 1.00 44.50 H new ATOM 0 HG3 LYS A 1 1.517 0.546 -0.132 1.00 44.50 H new ATOM 0 HD2 LYS A 1 3.040 1.600 1.446 1.00 2.13 H new ATOM 0 HD3 LYS A 1 3.872 2.449 0.159 1.00 2.13 H new ATOM 0 HE2 LYS A 1 2.069 3.926 -0.219 1.00 33.43 H new ATOM 0 HE3 LYS A 1 0.902 2.857 0.533 1.00 33.43 H new ATOM 0 HZ1 LYS A 1 1.410 4.735 1.953 1.00 74.35 H new ATOM 0 HZ2 LYS A 1 1.929 3.296 2.689 1.00 74.35 H new ATOM 0 HZ3 LYS A 1 3.059 4.332 1.961 1.00 74.35 H new ATOM 23 N TYR A 2 3.784 -3.388 -2.238 1.00 70.22 N ATOM 24 CA TYR A 2 4.794 -4.385 -2.573 1.00 2.11 C ATOM 25 C TYR A 2 5.152 -4.322 -4.055 1.00 12.23 C ATOM 26 O TYR A 2 6.164 -3.733 -4.436 1.00 54.04 O ATOM 27 CB TYR A 2 4.296 -5.786 -2.216 1.00 71.43 C ATOM 28 CG TYR A 2 4.608 -6.197 -0.795 1.00 1.41 C ATOM 29 CD1 TYR A 2 4.367 -5.333 0.267 1.00 74.42 C ATOM 30 CD2 TYR A 2 5.145 -7.447 -0.514 1.00 3.44 C ATOM 31 CE1 TYR A 2 4.651 -5.703 1.567 1.00 32.42 C ATOM 32 CE2 TYR A 2 5.431 -7.826 0.784 1.00 43.44 C ATOM 33 CZ TYR A 2 5.183 -6.951 1.820 1.00 14.34 C ATOM 34 OH TYR A 2 5.467 -7.324 3.114 1.00 44.01 O ATOM 0 H TYR A 2 2.828 -3.744 -2.227 1.00 70.22 H new ATOM 0 HA TYR A 2 5.690 -4.166 -1.992 1.00 2.11 H new ATOM 0 HB2 TYR A 2 3.218 -5.829 -2.369 1.00 71.43 H new ATOM 0 HB3 TYR A 2 4.744 -6.507 -2.900 1.00 71.43 H new ATOM 0 HD1 TYR A 2 3.951 -4.356 0.072 1.00 74.42 H new ATOM 0 HD2 TYR A 2 5.342 -8.134 -1.323 1.00 3.44 H new ATOM 0 HE1 TYR A 2 4.458 -5.020 2.381 1.00 32.42 H new ATOM 0 HE2 TYR A 2 5.846 -8.802 0.986 1.00 43.44 H new ATOM 0 HH TYR A 2 5.835 -8.232 3.119 1.00 44.01 H new ATOM 44 N TYR A 3 4.314 -4.932 -4.885 1.00 72.21 N ATOM 45 CA TYR A 3 4.541 -4.948 -6.325 1.00 51.13 C ATOM 46 C TYR A 3 3.823 -3.785 -7.003 1.00 14.12 C ATOM 47 O TYR A 3 4.101 -3.454 -8.154 1.00 64.25 O ATOM 48 CB TYR A 3 4.066 -6.273 -6.923 1.00 73.22 C ATOM 49 CG TYR A 3 2.562 -6.383 -7.034 1.00 33.15 C ATOM 50 CD1 TYR A 3 1.798 -6.830 -5.962 1.00 52.22 C ATOM 51 CD2 TYR A 3 1.905 -6.041 -8.209 1.00 34.30 C ATOM 52 CE1 TYR A 3 0.424 -6.932 -6.058 1.00 75.54 C ATOM 53 CE2 TYR A 3 0.531 -6.139 -8.314 1.00 33.43 C ATOM 54 CZ TYR A 3 -0.205 -6.586 -7.236 1.00 54.30 C ATOM 55 OH TYR A 3 -1.574 -6.686 -7.337 1.00 30.21 O ATOM 0 H TYR A 3 3.471 -5.422 -4.585 1.00 72.21 H new ATOM 0 HA TYR A 3 5.612 -4.842 -6.499 1.00 51.13 H new ATOM 0 HB2 TYR A 3 4.505 -6.393 -7.914 1.00 73.22 H new ATOM 0 HB3 TYR A 3 4.437 -7.093 -6.309 1.00 73.22 H new ATOM 0 HD1 TYR A 3 2.287 -7.102 -5.038 1.00 52.22 H new ATOM 0 HD2 TYR A 3 2.478 -5.692 -9.055 1.00 34.30 H new ATOM 0 HE1 TYR A 3 -0.155 -7.281 -5.215 1.00 75.54 H new ATOM 0 HE2 TYR A 3 0.036 -5.867 -9.235 1.00 33.43 H new ATOM 0 HH TYR A 3 -1.858 -6.403 -8.231 1.00 30.21 H new ATOM 65 N GLY A 4 2.895 -3.167 -6.277 1.00 62.03 N ATOM 66 CA GLY A 4 2.151 -2.047 -6.823 1.00 32.20 C ATOM 67 C GLY A 4 3.020 -0.824 -7.040 1.00 74.23 C ATOM 68 O GLY A 4 2.595 0.142 -7.672 1.00 43.31 O ATOM 0 H GLY A 4 2.646 -3.422 -5.321 1.00 62.03 H new ATOM 0 HA2 GLY A 4 1.701 -2.342 -7.771 1.00 32.20 H new ATOM 0 HA3 GLY A 4 1.334 -1.793 -6.147 1.00 32.20 H new ATOM 72 N ASN A 5 4.239 -0.865 -6.514 1.00 22.53 N ATOM 73 CA ASN A 5 5.169 0.249 -6.652 1.00 3.35 C ATOM 74 C ASN A 5 6.613 -0.244 -6.651 1.00 2.31 C ATOM 75 O ASN A 5 6.970 -1.151 -5.900 1.00 41.24 O ATOM 76 CB ASN A 5 4.962 1.257 -5.519 1.00 21.33 C ATOM 77 CG ASN A 5 5.952 1.065 -4.386 1.00 43.12 C ATOM 78 OD1 ASN A 5 6.018 -0.004 -3.779 1.00 3.43 O ATOM 79 ND2 ASN A 5 6.728 2.103 -4.097 1.00 43.21 N ATOM 0 H ASN A 5 4.606 -1.658 -5.988 1.00 22.53 H new ATOM 0 HA ASN A 5 4.971 0.738 -7.606 1.00 3.35 H new ATOM 0 HB2 ASN A 5 5.058 2.268 -5.914 1.00 21.33 H new ATOM 0 HB3 ASN A 5 3.948 1.161 -5.132 1.00 21.33 H new ATOM 0 HD21 ASN A 5 7.414 2.033 -3.345 1.00 43.21 H new ATOM 0 HD22 ASN A 5 6.638 2.970 -4.627 1.00 43.21 H new ATOM 86 N GLY A 6 7.440 0.362 -7.498 1.00 21.10 N ATOM 87 CA GLY A 6 8.836 -0.028 -7.579 1.00 34.20 C ATOM 88 C GLY A 6 9.764 1.163 -7.702 1.00 5.34 C ATOM 89 O GLY A 6 9.846 1.790 -8.758 1.00 63.11 O ATOM 0 H GLY A 6 7.168 1.116 -8.129 1.00 21.10 H new ATOM 0 HA2 GLY A 6 9.102 -0.602 -6.691 1.00 34.20 H new ATOM 0 HA3 GLY A 6 8.977 -0.685 -8.437 1.00 34.20 H new ATOM 93 N VAL A 7 10.466 1.479 -6.618 1.00 21.15 N ATOM 94 CA VAL A 7 11.393 2.604 -6.608 1.00 25.22 C ATOM 95 C VAL A 7 12.689 2.254 -7.332 1.00 11.42 C ATOM 96 O VAL A 7 13.398 3.136 -7.819 1.00 33.20 O ATOM 97 CB VAL A 7 11.725 3.045 -5.170 1.00 10.51 C ATOM 98 CG1 VAL A 7 12.608 4.284 -5.182 1.00 14.23 C ATOM 99 CG2 VAL A 7 10.448 3.298 -4.383 1.00 11.21 C ATOM 0 H VAL A 7 10.410 0.971 -5.735 1.00 21.15 H new ATOM 0 HA VAL A 7 10.900 3.426 -7.127 1.00 25.22 H new ATOM 0 HB VAL A 7 12.274 2.242 -4.679 1.00 10.51 H new ATOM 0 HG11 VAL A 7 12.832 4.581 -4.157 1.00 14.23 H new ATOM 0 HG12 VAL A 7 13.537 4.064 -5.708 1.00 14.23 H new ATOM 0 HG13 VAL A 7 12.088 5.096 -5.690 1.00 14.23 H new ATOM 0 HG21 VAL A 7 10.701 3.609 -3.369 1.00 11.21 H new ATOM 0 HG22 VAL A 7 9.870 4.084 -4.870 1.00 11.21 H new ATOM 0 HG23 VAL A 7 9.857 2.383 -4.345 1.00 11.21 H new ATOM 109 N HIS A 8 12.993 0.962 -7.399 1.00 54.14 N ATOM 110 CA HIS A 8 14.203 0.495 -8.066 1.00 2.15 C ATOM 111 C HIS A 8 14.055 0.576 -9.582 1.00 13.22 C ATOM 112 O HIS A 8 12.950 0.744 -10.099 1.00 23.30 O ATOM 113 CB HIS A 8 14.518 -0.942 -7.648 1.00 43.34 C ATOM 114 CG HIS A 8 14.683 -1.114 -6.170 1.00 14.23 C ATOM 115 ND1 HIS A 8 14.856 -0.055 -5.304 1.00 21.05 N ATOM 116 CD2 HIS A 8 14.697 -2.230 -5.405 1.00 23.25 C ATOM 117 CE1 HIS A 8 14.972 -0.513 -4.070 1.00 3.22 C ATOM 118 NE2 HIS A 8 14.879 -1.830 -4.104 1.00 12.14 N ATOM 0 H HIS A 8 12.418 0.220 -7.000 1.00 54.14 H new ATOM 0 HA HIS A 8 15.027 1.142 -7.765 1.00 2.15 H new ATOM 0 HB2 HIS A 8 13.718 -1.596 -7.994 1.00 43.34 H new ATOM 0 HB3 HIS A 8 15.432 -1.265 -8.147 1.00 43.34 H new ATOM 0 HD2 HIS A 8 14.586 -3.246 -5.753 1.00 23.25 H new ATOM 0 HE1 HIS A 8 15.118 0.087 -3.184 1.00 3.22 H new ATOM 0 HE2 HIS A 8 14.934 -2.449 -3.295 1.00 12.14 H new ATOM 126 N SER A 9 15.174 0.457 -10.289 1.00 2.05 N ATOM 127 CA SER A 9 15.169 0.521 -11.745 1.00 40.53 C ATOM 128 C SER A 9 14.579 -0.752 -12.343 1.00 61.14 C ATOM 129 O SER A 9 15.277 -1.751 -12.519 1.00 60.44 O ATOM 130 CB SER A 9 16.589 0.736 -12.272 1.00 62.34 C ATOM 131 OG SER A 9 17.531 -0.005 -11.516 1.00 60.31 O ATOM 0 H SER A 9 16.096 0.316 -9.876 1.00 2.05 H new ATOM 0 HA SER A 9 14.547 1.364 -12.045 1.00 40.53 H new ATOM 0 HB2 SER A 9 16.641 0.436 -13.319 1.00 62.34 H new ATOM 0 HB3 SER A 9 16.839 1.796 -12.231 1.00 62.34 H new ATOM 0 HG SER A 9 17.227 -0.933 -11.433 1.00 60.31 H new ATOM 137 N THR A 10 13.287 -0.709 -12.654 1.00 62.15 N ATOM 138 CA THR A 10 12.601 -1.858 -13.232 1.00 24.35 C ATOM 139 C THR A 10 13.112 -2.155 -14.637 1.00 1.31 C ATOM 140 O THR A 10 12.940 -3.260 -15.151 1.00 52.13 O ATOM 141 CB THR A 10 11.079 -1.634 -13.288 1.00 15.33 C ATOM 142 OG1 THR A 10 10.762 -0.673 -14.302 1.00 20.44 O ATOM 143 CG2 THR A 10 10.553 -1.152 -11.944 1.00 34.10 C ATOM 0 H THR A 10 12.695 0.110 -12.515 1.00 62.15 H new ATOM 0 HA THR A 10 12.812 -2.709 -12.585 1.00 24.35 H new ATOM 0 HB THR A 10 10.603 -2.585 -13.527 1.00 15.33 H new ATOM 0 HG1 THR A 10 9.792 -0.537 -14.332 1.00 20.44 H new ATOM 0 HG21 THR A 10 9.475 -1.001 -12.008 1.00 34.10 H new ATOM 0 HG22 THR A 10 10.770 -1.898 -11.180 1.00 34.10 H new ATOM 0 HG23 THR A 10 11.036 -0.211 -11.680 1.00 34.10 H new ATOM 151 N LYS A 11 13.742 -1.161 -15.254 1.00 42.01 N ATOM 152 CA LYS A 11 14.281 -1.315 -16.600 1.00 53.13 C ATOM 153 C LYS A 11 15.227 -2.509 -16.675 1.00 32.14 C ATOM 154 O LYS A 11 15.033 -3.417 -17.483 1.00 44.12 O ATOM 155 CB LYS A 11 15.015 -0.042 -17.027 1.00 11.22 C ATOM 156 CG LYS A 11 15.514 -0.079 -18.461 1.00 54.30 C ATOM 157 CD LYS A 11 14.403 0.244 -19.446 1.00 53.32 C ATOM 158 CE LYS A 11 14.911 0.241 -20.880 1.00 32.12 C ATOM 159 NZ LYS A 11 15.157 -1.141 -21.378 1.00 1.32 N ATOM 0 H LYS A 11 13.892 -0.240 -14.843 1.00 42.01 H new ATOM 0 HA LYS A 11 13.447 -1.492 -17.279 1.00 53.13 H new ATOM 0 HB2 LYS A 11 14.347 0.811 -16.906 1.00 11.22 H new ATOM 0 HB3 LYS A 11 15.862 0.120 -16.361 1.00 11.22 H new ATOM 0 HG2 LYS A 11 16.328 0.635 -18.582 1.00 54.30 H new ATOM 0 HG3 LYS A 11 15.921 -1.066 -18.680 1.00 54.30 H new ATOM 0 HD2 LYS A 11 13.600 -0.485 -19.342 1.00 53.32 H new ATOM 0 HD3 LYS A 11 13.979 1.220 -19.211 1.00 53.32 H new ATOM 0 HE2 LYS A 11 14.184 0.735 -21.524 1.00 32.12 H new ATOM 0 HE3 LYS A 11 15.834 0.818 -20.940 1.00 32.12 H new ATOM 0 HZ1 LYS A 11 15.502 -1.100 -22.358 1.00 1.32 H new ATOM 0 HZ2 LYS A 11 15.870 -1.604 -20.779 1.00 1.32 H new ATOM 0 HZ3 LYS A 11 14.271 -1.685 -21.345 1.00 1.32 H new ATOM 173 N SER A 12 16.249 -2.502 -15.825 1.00 61.21 N ATOM 174 CA SER A 12 17.226 -3.584 -15.796 1.00 45.05 C ATOM 175 C SER A 12 16.561 -4.908 -15.435 1.00 74.31 C ATOM 176 O SER A 12 16.622 -5.874 -16.194 1.00 74.35 O ATOM 177 CB SER A 12 18.338 -3.269 -14.794 1.00 2.22 C ATOM 178 OG SER A 12 19.443 -4.138 -14.968 1.00 25.41 O ATOM 0 H SER A 12 16.422 -1.759 -15.148 1.00 61.21 H new ATOM 0 HA SER A 12 17.659 -3.675 -16.792 1.00 45.05 H new ATOM 0 HB2 SER A 12 18.661 -2.235 -14.918 1.00 2.22 H new ATOM 0 HB3 SER A 12 17.954 -3.363 -13.778 1.00 2.22 H new ATOM 0 HG SER A 12 20.140 -3.915 -14.317 1.00 25.41 H new ATOM 184 N GLY A 13 15.924 -4.945 -14.268 1.00 41.42 N ATOM 185 CA GLY A 13 15.256 -6.154 -13.825 1.00 72.21 C ATOM 186 C GLY A 13 13.987 -5.864 -13.048 1.00 71.13 C ATOM 187 O GLY A 13 14.014 -5.749 -11.823 1.00 53.11 O ATOM 0 H GLY A 13 15.859 -4.159 -13.622 1.00 41.42 H new ATOM 0 HA2 GLY A 13 15.015 -6.770 -14.691 1.00 72.21 H new ATOM 0 HA3 GLY A 13 15.936 -6.733 -13.201 1.00 72.21 H new ATOM 191 N SER A 14 12.872 -5.744 -13.762 1.00 62.13 N ATOM 192 CA SER A 14 11.588 -5.460 -13.133 1.00 10.15 C ATOM 193 C SER A 14 11.101 -6.660 -12.327 1.00 35.31 C ATOM 194 O SER A 14 10.667 -6.520 -11.183 1.00 51.25 O ATOM 195 CB SER A 14 10.549 -5.086 -14.191 1.00 53.31 C ATOM 196 OG SER A 14 10.343 -6.151 -15.103 1.00 11.04 O ATOM 0 H SER A 14 12.832 -5.839 -14.777 1.00 62.13 H new ATOM 0 HA SER A 14 11.723 -4.618 -12.454 1.00 10.15 H new ATOM 0 HB2 SER A 14 9.607 -4.831 -13.706 1.00 53.31 H new ATOM 0 HB3 SER A 14 10.879 -4.199 -14.732 1.00 53.31 H new ATOM 0 HG SER A 14 9.673 -5.887 -15.768 1.00 11.04 H new ATOM 202 N SER A 15 11.175 -7.841 -12.933 1.00 22.24 N ATOM 203 CA SER A 15 10.738 -9.067 -12.274 1.00 43.23 C ATOM 204 C SER A 15 11.651 -9.408 -11.100 1.00 41.13 C ATOM 205 O SER A 15 11.184 -9.689 -9.997 1.00 34.33 O ATOM 206 CB SER A 15 10.716 -10.227 -13.272 1.00 5.42 C ATOM 207 OG SER A 15 10.045 -11.352 -12.731 1.00 44.42 O ATOM 0 H SER A 15 11.533 -7.975 -13.879 1.00 22.24 H new ATOM 0 HA SER A 15 9.730 -8.906 -11.892 1.00 43.23 H new ATOM 0 HB2 SER A 15 10.221 -9.911 -14.190 1.00 5.42 H new ATOM 0 HB3 SER A 15 11.737 -10.502 -13.538 1.00 5.42 H new ATOM 0 HG SER A 15 10.043 -12.079 -13.388 1.00 44.42 H new ATOM 213 N VAL A 16 12.957 -9.381 -11.347 1.00 0.22 N ATOM 214 CA VAL A 16 13.937 -9.686 -10.311 1.00 40.23 C ATOM 215 C VAL A 16 13.878 -8.664 -9.181 1.00 63.31 C ATOM 216 O VAL A 16 14.269 -8.951 -8.051 1.00 30.45 O ATOM 217 CB VAL A 16 15.366 -9.720 -10.884 1.00 5.01 C ATOM 218 CG1 VAL A 16 15.868 -8.309 -11.153 1.00 72.43 C ATOM 219 CG2 VAL A 16 16.302 -10.455 -9.936 1.00 61.33 C ATOM 0 H VAL A 16 13.361 -9.151 -12.255 1.00 0.22 H new ATOM 0 HA VAL A 16 13.687 -10.672 -9.918 1.00 40.23 H new ATOM 0 HB VAL A 16 15.346 -10.260 -11.831 1.00 5.01 H new ATOM 0 HG11 VAL A 16 16.879 -8.354 -11.557 1.00 72.43 H new ATOM 0 HG12 VAL A 16 15.211 -7.820 -11.872 1.00 72.43 H new ATOM 0 HG13 VAL A 16 15.874 -7.741 -10.222 1.00 72.43 H new ATOM 0 HG21 VAL A 16 17.308 -10.470 -10.356 1.00 61.33 H new ATOM 0 HG22 VAL A 16 16.319 -9.945 -8.973 1.00 61.33 H new ATOM 0 HG23 VAL A 16 15.951 -11.478 -9.799 1.00 61.33 H new ATOM 229 N ASN A 17 13.387 -7.470 -9.495 1.00 74.12 N ATOM 230 CA ASN A 17 13.276 -6.404 -8.506 1.00 24.54 C ATOM 231 C ASN A 17 12.229 -6.748 -7.451 1.00 22.03 C ATOM 232 O ASN A 17 12.467 -6.595 -6.253 1.00 0.24 O ATOM 233 CB ASN A 17 12.916 -5.083 -9.187 1.00 11.32 C ATOM 234 CG ASN A 17 12.468 -4.025 -8.196 1.00 62.24 C ATOM 235 OD1 ASN A 17 12.851 -4.053 -7.027 1.00 10.44 O ATOM 236 ND2 ASN A 17 11.653 -3.086 -8.662 1.00 72.20 N ATOM 0 H ASN A 17 13.059 -7.216 -10.427 1.00 74.12 H new ATOM 0 HA ASN A 17 14.242 -6.298 -8.012 1.00 24.54 H new ATOM 0 HB2 ASN A 17 13.780 -4.716 -9.741 1.00 11.32 H new ATOM 0 HB3 ASN A 17 12.122 -5.256 -9.913 1.00 11.32 H new ATOM 0 HD21 ASN A 17 11.318 -2.348 -8.043 1.00 72.20 H new ATOM 0 HD22 ASN A 17 11.362 -3.103 -9.639 1.00 72.20 H new ATOM 243 N TRP A 18 11.071 -7.213 -7.905 1.00 21.24 N ATOM 244 CA TRP A 18 9.987 -7.579 -7.000 1.00 23.32 C ATOM 245 C TRP A 18 10.423 -8.690 -6.050 1.00 54.21 C ATOM 246 O TRP A 18 10.444 -8.506 -4.834 1.00 31.32 O ATOM 247 CB TRP A 18 8.759 -8.024 -7.796 1.00 22.23 C ATOM 248 CG TRP A 18 8.461 -7.142 -8.970 1.00 12.00 C ATOM 249 CD1 TRP A 18 8.133 -7.543 -10.234 1.00 11.33 C ATOM 250 CD2 TRP A 18 8.465 -5.710 -8.989 1.00 60.42 C ATOM 251 NE1 TRP A 18 7.933 -6.446 -11.038 1.00 21.25 N ATOM 252 CE2 TRP A 18 8.130 -5.310 -10.298 1.00 31.43 C ATOM 253 CE3 TRP A 18 8.717 -4.728 -8.028 1.00 41.44 C ATOM 254 CZ2 TRP A 18 8.042 -3.971 -10.667 1.00 4.33 C ATOM 255 CZ3 TRP A 18 8.630 -3.398 -8.396 1.00 62.53 C ATOM 256 CH2 TRP A 18 8.295 -3.030 -9.706 1.00 15.42 C ATOM 0 H TRP A 18 10.858 -7.346 -8.894 1.00 21.24 H new ATOM 0 HA TRP A 18 9.729 -6.701 -6.408 1.00 23.32 H new ATOM 0 HB2 TRP A 18 8.913 -9.044 -8.147 1.00 22.23 H new ATOM 0 HB3 TRP A 18 7.893 -8.041 -7.135 1.00 22.23 H new ATOM 0 HD1 TRP A 18 8.044 -8.571 -10.554 1.00 11.33 H new ATOM 0 HE1 TRP A 18 7.679 -6.473 -12.026 1.00 21.25 H new ATOM 0 HE3 TRP A 18 8.975 -5.003 -7.016 1.00 41.44 H new ATOM 0 HZ2 TRP A 18 7.783 -3.685 -11.676 1.00 4.33 H new ATOM 0 HZ3 TRP A 18 8.823 -2.630 -7.662 1.00 62.53 H new ATOM 0 HH2 TRP A 18 8.235 -1.983 -9.962 1.00 15.42 H new ATOM 267 N GLY A 19 10.770 -9.843 -6.614 1.00 13.12 N ATOM 268 CA GLY A 19 11.200 -10.966 -5.802 1.00 10.15 C ATOM 269 C GLY A 19 12.309 -10.593 -4.838 1.00 12.04 C ATOM 270 O GLY A 19 12.212 -10.855 -3.639 1.00 54.03 O ATOM 0 H GLY A 19 10.761 -10.019 -7.619 1.00 13.12 H new ATOM 0 HA2 GLY A 19 10.349 -11.351 -5.240 1.00 10.15 H new ATOM 0 HA3 GLY A 19 11.543 -11.770 -6.452 1.00 10.15 H new ATOM 274 N GLU A 20 13.366 -9.981 -5.362 1.00 61.32 N ATOM 275 CA GLU A 20 14.499 -9.575 -4.539 1.00 11.41 C ATOM 276 C GLU A 20 14.057 -8.607 -3.445 1.00 51.42 C ATOM 277 O GLU A 20 14.403 -8.774 -2.276 1.00 45.13 O ATOM 278 CB GLU A 20 15.580 -8.924 -5.405 1.00 14.12 C ATOM 279 CG GLU A 20 16.344 -9.912 -6.269 1.00 71.53 C ATOM 280 CD GLU A 20 17.180 -10.878 -5.452 1.00 12.14 C ATOM 281 OE1 GLU A 20 18.069 -10.412 -4.709 1.00 14.13 O ATOM 282 OE2 GLU A 20 16.944 -12.100 -5.555 1.00 23.10 O ATOM 0 H GLU A 20 13.461 -9.756 -6.352 1.00 61.32 H new ATOM 0 HA GLU A 20 14.911 -10.467 -4.067 1.00 11.41 H new ATOM 0 HB2 GLU A 20 15.117 -8.175 -6.047 1.00 14.12 H new ATOM 0 HB3 GLU A 20 16.284 -8.399 -4.759 1.00 14.12 H new ATOM 0 HG2 GLU A 20 15.639 -10.475 -6.880 1.00 71.53 H new ATOM 0 HG3 GLU A 20 16.993 -9.365 -6.953 1.00 71.53 H new ATOM 289 N ALA A 21 13.290 -7.594 -3.834 1.00 52.45 N ATOM 290 CA ALA A 21 12.799 -6.599 -2.888 1.00 71.52 C ATOM 291 C ALA A 21 12.075 -7.263 -1.721 1.00 43.32 C ATOM 292 O ALA A 21 12.466 -7.104 -0.564 1.00 61.25 O ATOM 293 CB ALA A 21 11.878 -5.612 -3.590 1.00 64.00 C ATOM 0 H ALA A 21 12.995 -7.441 -4.798 1.00 52.45 H new ATOM 0 HA ALA A 21 13.657 -6.058 -2.490 1.00 71.52 H new ATOM 0 HB1 ALA A 21 11.519 -4.875 -2.872 1.00 64.00 H new ATOM 0 HB2 ALA A 21 12.425 -5.106 -4.386 1.00 64.00 H new ATOM 0 HB3 ALA A 21 11.029 -6.146 -4.016 1.00 64.00 H new ATOM 299 N PHE A 22 11.018 -8.005 -2.032 1.00 30.42 N ATOM 300 CA PHE A 22 10.238 -8.692 -1.008 1.00 43.51 C ATOM 301 C PHE A 22 11.104 -9.686 -0.240 1.00 5.40 C ATOM 302 O PHE A 22 10.950 -9.855 0.970 1.00 43.45 O ATOM 303 CB PHE A 22 9.050 -9.417 -1.643 1.00 21.12 C ATOM 304 CG PHE A 22 8.280 -8.570 -2.615 1.00 64.14 C ATOM 305 CD1 PHE A 22 8.034 -7.233 -2.346 1.00 72.42 C ATOM 306 CD2 PHE A 22 7.804 -9.110 -3.799 1.00 61.21 C ATOM 307 CE1 PHE A 22 7.325 -6.452 -3.239 1.00 62.12 C ATOM 308 CE2 PHE A 22 7.095 -8.334 -4.696 1.00 41.52 C ATOM 309 CZ PHE A 22 6.856 -7.002 -4.416 1.00 63.42 C ATOM 0 H PHE A 22 10.681 -8.146 -2.984 1.00 30.42 H new ATOM 0 HA PHE A 22 9.866 -7.944 -0.307 1.00 43.51 H new ATOM 0 HB2 PHE A 22 9.411 -10.308 -2.157 1.00 21.12 H new ATOM 0 HB3 PHE A 22 8.377 -9.754 -0.855 1.00 21.12 H new ATOM 0 HD1 PHE A 22 8.400 -6.797 -1.429 1.00 72.42 H new ATOM 0 HD2 PHE A 22 7.989 -10.150 -4.023 1.00 61.21 H new ATOM 0 HE1 PHE A 22 7.138 -5.412 -3.017 1.00 62.12 H new ATOM 0 HE2 PHE A 22 6.728 -8.768 -5.615 1.00 41.52 H new ATOM 0 HZ PHE A 22 6.304 -6.392 -5.116 1.00 63.42 H new ATOM 319 N SER A 23 12.015 -10.341 -0.952 1.00 64.30 N ATOM 320 CA SER A 23 12.904 -11.322 -0.339 1.00 73.14 C ATOM 321 C SER A 23 13.730 -10.686 0.774 1.00 43.31 C ATOM 322 O SER A 23 14.123 -11.354 1.730 1.00 41.13 O ATOM 323 CB SER A 23 13.830 -11.931 -1.394 1.00 22.15 C ATOM 324 OG SER A 23 14.917 -12.609 -0.787 1.00 74.31 O ATOM 0 H SER A 23 12.157 -10.211 -1.954 1.00 64.30 H new ATOM 0 HA SER A 23 12.290 -12.112 0.095 1.00 73.14 H new ATOM 0 HB2 SER A 23 13.268 -12.625 -2.019 1.00 22.15 H new ATOM 0 HB3 SER A 23 14.207 -11.145 -2.049 1.00 22.15 H new ATOM 0 HG SER A 23 15.493 -12.991 -1.482 1.00 74.31 H new ATOM 330 N ALA A 24 13.990 -9.389 0.642 1.00 63.11 N ATOM 331 CA ALA A 24 14.768 -8.661 1.637 1.00 41.25 C ATOM 332 C ALA A 24 14.019 -8.572 2.962 1.00 61.12 C ATOM 333 O ALA A 24 14.629 -8.549 4.030 1.00 14.12 O ATOM 334 CB ALA A 24 15.107 -7.268 1.125 1.00 21.43 C ATOM 0 H ALA A 24 13.673 -8.821 -0.144 1.00 63.11 H new ATOM 0 HA ALA A 24 15.695 -9.208 1.810 1.00 41.25 H new ATOM 0 HB1 ALA A 24 15.688 -6.735 1.878 1.00 21.43 H new ATOM 0 HB2 ALA A 24 15.690 -7.349 0.207 1.00 21.43 H new ATOM 0 HB3 ALA A 24 14.186 -6.721 0.923 1.00 21.43 H new ATOM 340 N GLY A 25 12.693 -8.522 2.885 1.00 54.14 N ATOM 341 CA GLY A 25 11.882 -8.435 4.085 1.00 24.25 C ATOM 342 C GLY A 25 11.650 -9.789 4.727 1.00 53.22 C ATOM 343 O GLY A 25 11.388 -9.879 5.926 1.00 4.15 O ATOM 0 H GLY A 25 12.166 -8.540 2.012 1.00 54.14 H new ATOM 0 HA2 GLY A 25 12.370 -7.775 4.802 1.00 24.25 H new ATOM 0 HA3 GLY A 25 10.921 -7.984 3.838 1.00 24.25 H new ATOM 347 N VAL A 26 11.743 -10.845 3.926 1.00 70.53 N ATOM 348 CA VAL A 26 11.540 -12.201 4.422 1.00 62.41 C ATOM 349 C VAL A 26 12.461 -12.499 5.600 1.00 62.03 C ATOM 350 O VAL A 26 12.079 -13.197 6.540 1.00 40.42 O ATOM 351 CB VAL A 26 11.784 -13.246 3.317 1.00 44.14 C ATOM 352 CG1 VAL A 26 11.598 -14.654 3.861 1.00 12.35 C ATOM 353 CG2 VAL A 26 10.860 -12.996 2.134 1.00 22.14 C ATOM 0 H VAL A 26 11.958 -10.788 2.930 1.00 70.53 H new ATOM 0 HA VAL A 26 10.502 -12.266 4.750 1.00 62.41 H new ATOM 0 HB VAL A 26 12.813 -13.150 2.972 1.00 44.14 H new ATOM 0 HG11 VAL A 26 11.775 -15.378 3.065 1.00 12.35 H new ATOM 0 HG12 VAL A 26 12.305 -14.827 4.672 1.00 12.35 H new ATOM 0 HG13 VAL A 26 10.581 -14.768 4.236 1.00 12.35 H new ATOM 0 HG21 VAL A 26 11.046 -13.743 1.363 1.00 22.14 H new ATOM 0 HG22 VAL A 26 9.823 -13.063 2.462 1.00 22.14 H new ATOM 0 HG23 VAL A 26 11.049 -12.002 1.729 1.00 22.14 H new ATOM 363 N HIS A 27 13.677 -11.965 5.543 1.00 62.03 N ATOM 364 CA HIS A 27 14.654 -12.172 6.606 1.00 32.40 C ATOM 365 C HIS A 27 14.169 -11.558 7.916 1.00 23.51 C ATOM 366 O HIS A 27 14.284 -12.169 8.979 1.00 63.22 O ATOM 367 CB HIS A 27 16.002 -11.568 6.214 1.00 43.21 C ATOM 368 CG HIS A 27 17.137 -12.023 7.079 1.00 0.31 C ATOM 369 ND1 HIS A 27 17.991 -11.151 7.721 1.00 52.52 N ATOM 370 CD2 HIS A 27 17.555 -13.267 7.408 1.00 25.15 C ATOM 371 CE1 HIS A 27 18.886 -11.839 8.406 1.00 3.31 C ATOM 372 NE2 HIS A 27 18.644 -13.126 8.234 1.00 51.43 N ATOM 0 H HIS A 27 14.009 -11.386 4.772 1.00 62.03 H new ATOM 0 HA HIS A 27 14.775 -13.246 6.751 1.00 32.40 H new ATOM 0 HB2 HIS A 27 16.219 -11.827 5.178 1.00 43.21 H new ATOM 0 HB3 HIS A 27 15.932 -10.481 6.263 1.00 43.21 H new ATOM 0 HD2 HIS A 27 17.115 -14.198 7.082 1.00 25.15 H new ATOM 0 HE1 HIS A 27 19.681 -11.420 9.005 1.00 3.31 H new ATOM 0 HE2 HIS A 27 19.178 -13.890 8.647 1.00 51.43 H new ATOM 380 N ARG A 28 13.628 -10.347 7.832 1.00 64.50 N ATOM 381 CA ARG A 28 13.129 -9.650 9.011 1.00 75.51 C ATOM 382 C ARG A 28 11.942 -10.393 9.619 1.00 1.31 C ATOM 383 O ARG A 28 11.840 -10.528 10.839 1.00 12.11 O ATOM 384 CB ARG A 28 12.719 -8.222 8.649 1.00 11.44 C ATOM 385 CG ARG A 28 13.790 -7.454 7.891 1.00 74.51 C ATOM 386 CD ARG A 28 15.021 -7.218 8.752 1.00 72.04 C ATOM 387 NE ARG A 28 15.674 -5.951 8.436 1.00 44.15 N ATOM 388 CZ ARG A 28 15.158 -4.763 8.731 1.00 35.53 C ATOM 389 NH1 ARG A 28 13.986 -4.681 9.347 1.00 24.45 N ATOM 390 NH2 ARG A 28 15.813 -3.655 8.411 1.00 13.12 N ATOM 0 H ARG A 28 13.524 -9.828 6.960 1.00 64.50 H new ATOM 0 HA ARG A 28 13.931 -9.615 9.749 1.00 75.51 H new ATOM 0 HB2 ARG A 28 11.812 -8.255 8.045 1.00 11.44 H new ATOM 0 HB3 ARG A 28 12.474 -7.681 9.563 1.00 11.44 H new ATOM 0 HG2 ARG A 28 14.072 -8.008 6.996 1.00 74.51 H new ATOM 0 HG3 ARG A 28 13.387 -6.497 7.560 1.00 74.51 H new ATOM 0 HD2 ARG A 28 14.735 -7.226 9.804 1.00 72.04 H new ATOM 0 HD3 ARG A 28 15.727 -8.036 8.607 1.00 72.04 H new ATOM 0 HE ARG A 28 16.577 -5.980 7.962 1.00 44.15 H new ATOM 0 HH11 ARG A 28 13.480 -5.531 9.595 1.00 24.45 H new ATOM 0 HH12 ARG A 28 13.591 -3.768 9.573 1.00 24.45 H new ATOM 0 HH21 ARG A 28 16.715 -3.714 7.938 1.00 13.12 H new ATOM 0 HH22 ARG A 28 15.415 -2.744 8.638 1.00 13.12 H new ATOM 404 N LEU A 29 11.048 -10.871 8.761 1.00 32.43 N ATOM 405 CA LEU A 29 9.868 -11.600 9.213 1.00 14.15 C ATOM 406 C LEU A 29 10.259 -12.931 9.847 1.00 71.11 C ATOM 407 O LEU A 29 9.692 -13.338 10.860 1.00 12.04 O ATOM 408 CB LEU A 29 8.913 -11.840 8.043 1.00 72.22 C ATOM 409 CG LEU A 29 8.393 -10.590 7.333 1.00 42.42 C ATOM 410 CD1 LEU A 29 7.912 -10.932 5.932 1.00 72.45 C ATOM 411 CD2 LEU A 29 7.276 -9.944 8.139 1.00 1.34 C ATOM 0 H LEU A 29 11.117 -10.767 7.749 1.00 32.43 H new ATOM 0 HA LEU A 29 9.364 -10.994 9.966 1.00 14.15 H new ATOM 0 HB2 LEU A 29 9.420 -12.466 7.309 1.00 72.22 H new ATOM 0 HB3 LEU A 29 8.058 -12.408 8.409 1.00 72.22 H new ATOM 0 HG LEU A 29 9.213 -9.877 7.249 1.00 42.42 H new ATOM 0 HD11 LEU A 29 7.546 -10.030 5.443 1.00 72.45 H new ATOM 0 HD12 LEU A 29 8.738 -11.348 5.355 1.00 72.45 H new ATOM 0 HD13 LEU A 29 7.107 -11.664 5.992 1.00 72.45 H new ATOM 0 HD21 LEU A 29 6.918 -9.056 7.618 1.00 1.34 H new ATOM 0 HD22 LEU A 29 6.455 -10.652 8.255 1.00 1.34 H new ATOM 0 HD23 LEU A 29 7.653 -9.661 9.122 1.00 1.34 H new ATOM 423 N ALA A 30 11.233 -13.604 9.243 1.00 2.04 N ATOM 424 CA ALA A 30 11.703 -14.887 9.751 1.00 44.02 C ATOM 425 C ALA A 30 12.162 -14.769 11.200 1.00 31.44 C ATOM 426 O ALA A 30 12.136 -15.744 11.950 1.00 31.23 O ATOM 427 CB ALA A 30 12.832 -15.417 8.880 1.00 64.35 C ATOM 0 H ALA A 30 11.712 -13.282 8.402 1.00 2.04 H new ATOM 0 HA ALA A 30 10.871 -15.590 9.717 1.00 44.02 H new ATOM 0 HB1 ALA A 30 13.174 -16.376 9.271 1.00 64.35 H new ATOM 0 HB2 ALA A 30 12.473 -15.548 7.859 1.00 64.35 H new ATOM 0 HB3 ALA A 30 13.659 -14.707 8.885 1.00 64.35 H new ATOM 433 N ASN A 31 12.582 -13.569 11.588 1.00 61.52 N ATOM 434 CA ASN A 31 13.048 -13.325 12.948 1.00 32.21 C ATOM 435 C ASN A 31 11.888 -12.932 13.858 1.00 51.22 C ATOM 436 O ASN A 31 11.925 -13.166 15.065 1.00 0.30 O ATOM 437 CB ASN A 31 14.112 -12.226 12.955 1.00 11.24 C ATOM 438 CG ASN A 31 14.899 -12.192 14.251 1.00 2.21 C ATOM 439 OD1 ASN A 31 14.925 -11.177 14.948 1.00 23.41 O ATOM 440 ND2 ASN A 31 15.546 -13.304 14.579 1.00 22.04 N ATOM 0 H ASN A 31 12.609 -12.751 10.980 1.00 61.52 H new ATOM 0 HA ASN A 31 13.487 -14.248 13.327 1.00 32.21 H new ATOM 0 HB2 ASN A 31 14.797 -12.382 12.121 1.00 11.24 H new ATOM 0 HB3 ASN A 31 13.633 -11.259 12.798 1.00 11.24 H new ATOM 0 HD21 ASN A 31 16.093 -13.341 15.439 1.00 22.04 H new ATOM 0 HD22 ASN A 31 15.496 -14.121 13.971 1.00 22.04 H new ATOM 447 N GLY A 32 10.857 -12.333 13.269 1.00 44.35 N ATOM 448 CA GLY A 32 9.701 -11.917 14.040 1.00 12.31 C ATOM 449 C GLY A 32 8.466 -11.732 13.180 1.00 2.22 C ATOM 450 O GLY A 32 8.140 -10.614 12.782 1.00 31.34 O ATOM 0 H GLY A 32 10.802 -12.129 12.271 1.00 44.35 H new ATOM 0 HA2 GLY A 32 9.495 -12.660 14.810 1.00 12.31 H new ATOM 0 HA3 GLY A 32 9.927 -10.982 14.552 1.00 12.31 H new ATOM 454 N GLY A 33 7.778 -12.832 12.891 1.00 70.12 N ATOM 455 CA GLY A 33 6.581 -12.765 12.073 1.00 42.23 C ATOM 456 C GLY A 33 6.308 -14.061 11.337 1.00 65.54 C ATOM 457 O GLY A 33 6.067 -15.096 11.957 1.00 62.01 O ATOM 0 H GLY A 33 8.028 -13.768 13.209 1.00 70.12 H new ATOM 0 HA2 GLY A 33 5.726 -12.523 12.705 1.00 42.23 H new ATOM 0 HA3 GLY A 33 6.683 -11.955 11.351 1.00 42.23 H new ATOM 461 N ASN A 34 6.345 -14.006 10.009 1.00 1.41 N ATOM 462 CA ASN A 34 6.098 -15.185 9.187 1.00 15.34 C ATOM 463 C ASN A 34 6.970 -15.169 7.936 1.00 4.12 C ATOM 464 O ASN A 34 6.560 -14.676 6.886 1.00 30.14 O ATOM 465 CB ASN A 34 4.621 -15.256 8.792 1.00 2.40 C ATOM 466 CG ASN A 34 3.742 -15.750 9.925 1.00 43.32 C ATOM 467 OD1 ASN A 34 2.939 -14.997 10.476 1.00 73.15 O ATOM 468 ND2 ASN A 34 3.892 -17.021 10.278 1.00 20.02 N ATOM 0 H ASN A 34 6.544 -13.157 9.479 1.00 1.41 H new ATOM 0 HA ASN A 34 6.353 -16.067 9.775 1.00 15.34 H new ATOM 0 HB2 ASN A 34 4.284 -14.268 8.479 1.00 2.40 H new ATOM 0 HB3 ASN A 34 4.509 -15.918 7.934 1.00 2.40 H new ATOM 0 HD21 ASN A 34 3.329 -17.410 11.034 1.00 20.02 H new ATOM 0 HD22 ASN A 34 4.570 -17.608 9.793 1.00 20.02 H new ATOM 475 N GLY A 35 8.178 -15.713 8.056 1.00 13.14 N ATOM 476 CA GLY A 35 9.090 -15.752 6.928 1.00 14.41 C ATOM 477 C GLY A 35 9.740 -17.110 6.755 1.00 51.24 C ATOM 478 O GLY A 35 10.927 -17.202 6.441 1.00 71.41 O ATOM 0 H GLY A 35 8.541 -16.127 8.915 1.00 13.14 H new ATOM 0 HA2 GLY A 35 8.549 -15.493 6.018 1.00 14.41 H new ATOM 0 HA3 GLY A 35 9.864 -14.997 7.064 1.00 14.41 H new ATOM 482 N PHE A 36 8.962 -18.167 6.960 1.00 32.34 N ATOM 483 CA PHE A 36 9.470 -19.528 6.827 1.00 12.34 C ATOM 484 C PHE A 36 9.071 -20.128 5.483 1.00 61.25 C ATOM 485 O PHE A 36 9.750 -21.011 4.959 1.00 24.44 O ATOM 486 CB PHE A 36 8.944 -20.405 7.966 1.00 4.50 C ATOM 487 CG PHE A 36 9.447 -19.993 9.320 1.00 14.34 C ATOM 488 CD1 PHE A 36 10.629 -20.512 9.823 1.00 41.45 C ATOM 489 CD2 PHE A 36 8.736 -19.086 10.091 1.00 24.41 C ATOM 490 CE1 PHE A 36 11.093 -20.135 11.069 1.00 51.12 C ATOM 491 CE2 PHE A 36 9.195 -18.706 11.338 1.00 45.40 C ATOM 492 CZ PHE A 36 10.376 -19.230 11.827 1.00 51.11 C ATOM 0 H PHE A 36 7.977 -18.108 7.219 1.00 32.34 H new ATOM 0 HA PHE A 36 10.558 -19.490 6.880 1.00 12.34 H new ATOM 0 HB2 PHE A 36 7.855 -20.372 7.966 1.00 4.50 H new ATOM 0 HB3 PHE A 36 9.231 -21.440 7.780 1.00 4.50 H new ATOM 0 HD1 PHE A 36 11.194 -21.219 9.235 1.00 41.45 H new ATOM 0 HD2 PHE A 36 7.813 -18.672 9.713 1.00 24.41 H new ATOM 0 HE1 PHE A 36 12.016 -20.548 11.450 1.00 51.12 H new ATOM 0 HE2 PHE A 36 8.631 -18.000 11.930 1.00 45.40 H new ATOM 0 HZ PHE A 36 10.738 -18.933 12.800 1.00 51.11 H new ATOM 502 N TRP A 37 7.966 -19.643 4.930 1.00 55.24 N ATOM 503 CA TRP A 37 7.475 -20.132 3.646 1.00 42.52 C ATOM 504 C TRP A 37 8.113 -19.366 2.492 1.00 10.51 C ATOM 505 O TRP A 37 8.027 -19.779 1.336 1.00 74.23 O ATOM 506 CB TRP A 37 5.952 -20.006 3.577 1.00 23.52 C ATOM 507 CG TRP A 37 5.234 -21.252 4.000 1.00 64.54 C ATOM 508 CD1 TRP A 37 5.620 -22.132 4.971 1.00 44.51 C ATOM 509 CD2 TRP A 37 4.007 -21.758 3.462 1.00 24.45 C ATOM 510 NE1 TRP A 37 4.707 -23.153 5.070 1.00 63.51 N ATOM 511 CE2 TRP A 37 3.708 -22.947 4.156 1.00 31.31 C ATOM 512 CE3 TRP A 37 3.132 -21.322 2.465 1.00 54.10 C ATOM 513 CZ2 TRP A 37 2.571 -23.703 3.881 1.00 1.24 C ATOM 514 CZ3 TRP A 37 2.004 -22.073 2.193 1.00 11.13 C ATOM 515 CH2 TRP A 37 1.731 -23.252 2.900 1.00 41.04 C ATOM 0 H TRP A 37 7.392 -18.912 5.350 1.00 55.24 H new ATOM 0 HA TRP A 37 7.750 -21.183 3.557 1.00 42.52 H new ATOM 0 HB2 TRP A 37 5.634 -19.179 4.211 1.00 23.52 H new ATOM 0 HB3 TRP A 37 5.661 -19.756 2.557 1.00 23.52 H new ATOM 0 HD1 TRP A 37 6.512 -22.038 5.572 1.00 44.51 H new ATOM 0 HE1 TRP A 37 4.764 -23.938 5.719 1.00 63.51 H new ATOM 0 HE3 TRP A 37 3.333 -20.414 1.916 1.00 54.10 H new ATOM 0 HZ2 TRP A 37 2.360 -24.613 4.423 1.00 1.24 H new ATOM 0 HZ3 TRP A 37 1.321 -21.746 1.423 1.00 11.13 H new ATOM 0 HH2 TRP A 37 0.840 -23.816 2.666 1.00 41.04 H new TER 526 TRP A 37