USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 1.93 K(o=2.1,f=-8.7!) USER MOD Set 2.2: A 90 THR OG1 : rot 166:sc= 0.155 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 164:sc= 0.412 (180deg=-0.165!) USER MOD Single : A 85 TYR OH : rot 2:sc= 0.0538 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.209 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0376) USER MOD Single : A 100 ASN : amide:sc= -0.144 K(o=-0.14,f=-1.2) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 87:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.828 6.895 9.548 1.00 1.00 N ATOM 2 CA ALA A 79 0.222 6.155 8.794 1.00 1.00 C ATOM 3 C ALA A 79 0.585 6.877 7.496 1.00 1.00 C ATOM 4 O ALA A 79 -0.215 7.639 6.966 1.00 1.00 O ATOM 5 CB ALA A 79 -0.262 4.721 8.513 1.00 1.00 C ATOM 0 HA ALA A 79 1.126 6.112 9.401 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.506 4.179 7.961 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.458 4.212 9.457 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.177 4.755 7.922 1.00 1.00 H new ATOM 11 N ARG A 80 1.780 6.622 6.954 1.00 1.00 N ATOM 12 CA ARG A 80 2.295 7.137 5.659 1.00 1.00 C ATOM 13 C ARG A 80 1.562 6.543 4.433 1.00 1.00 C ATOM 14 O ARG A 80 2.169 5.931 3.558 1.00 1.00 O ATOM 15 CB ARG A 80 3.830 6.953 5.617 1.00 1.00 C ATOM 16 CG ARG A 80 4.520 7.848 6.664 1.00 1.00 C ATOM 17 CD ARG A 80 4.622 9.315 6.227 1.00 1.00 C ATOM 18 NE ARG A 80 4.477 10.234 7.376 1.00 1.00 N ATOM 19 CZ ARG A 80 3.402 10.931 7.698 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.349 10.961 6.936 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.368 11.653 8.774 1.00 1.00 N ATOM 0 H ARG A 80 2.458 6.021 7.423 1.00 1.00 H new ATOM 0 HA ARG A 80 2.079 8.203 5.594 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.080 5.909 5.804 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.202 7.197 4.622 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.968 7.792 7.602 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.521 7.463 6.860 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.583 9.485 5.743 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.850 9.530 5.488 1.00 1.00 H new ATOM 0 HE ARG A 80 5.290 10.341 7.982 1.00 1.00 H new ATOM 0 HH11 ARG A 80 2.337 10.436 6.061 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.535 11.509 7.213 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.181 11.690 9.389 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.529 12.184 9.005 1.00 1.00 H new ATOM 35 N LYS A 81 0.235 6.700 4.402 1.00 1.00 N ATOM 36 CA LYS A 81 -0.708 6.289 3.363 1.00 1.00 C ATOM 37 C LYS A 81 -0.318 6.884 2.015 1.00 1.00 C ATOM 38 O LYS A 81 -0.097 8.083 1.865 1.00 1.00 O ATOM 39 CB LYS A 81 -2.121 6.759 3.759 1.00 1.00 C ATOM 40 CG LYS A 81 -2.732 5.957 4.925 1.00 1.00 C ATOM 41 CD LYS A 81 -3.798 6.767 5.680 1.00 1.00 C ATOM 42 CE LYS A 81 -4.546 5.858 6.672 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.315 6.647 7.673 1.00 1.00 N ATOM 0 H LYS A 81 -0.248 7.160 5.174 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.690 5.203 3.270 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.081 7.813 4.035 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.777 6.682 2.892 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.178 5.040 4.541 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.942 5.662 5.616 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.328 7.593 6.214 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.503 7.205 4.973 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.225 5.204 6.125 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.831 5.216 7.187 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.805 6.000 8.323 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.664 7.252 8.212 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.015 7.241 7.184 1.00 1.00 H new ATOM 57 N VAL A 82 -0.251 5.993 1.043 1.00 1.00 N ATOM 58 CA VAL A 82 -0.030 6.312 -0.370 1.00 1.00 C ATOM 59 C VAL A 82 -1.269 6.962 -0.979 1.00 1.00 C ATOM 60 O VAL A 82 -2.390 6.478 -0.815 1.00 1.00 O ATOM 61 CB VAL A 82 0.300 5.037 -1.173 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.430 5.305 -2.684 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.584 4.393 -0.647 1.00 1.00 C ATOM 0 H VAL A 82 -0.351 4.992 1.213 1.00 1.00 H new ATOM 0 HA VAL A 82 0.810 7.005 -0.420 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.538 4.353 -1.035 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.663 4.374 -3.200 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.509 5.706 -3.065 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.229 6.026 -2.858 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.803 3.495 -1.224 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.410 5.097 -0.744 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.455 4.128 0.402 1.00 1.00 H new ATOM 73 N LYS A 83 -1.053 8.030 -1.741 1.00 1.00 N ATOM 74 CA LYS A 83 -2.046 8.640 -2.608 1.00 1.00 C ATOM 75 C LYS A 83 -1.624 8.338 -4.034 1.00 1.00 C ATOM 76 O LYS A 83 -0.497 8.632 -4.439 1.00 1.00 O ATOM 77 CB LYS A 83 -2.161 10.161 -2.428 1.00 1.00 C ATOM 78 CG LYS A 83 -3.319 10.553 -1.503 1.00 1.00 C ATOM 79 CD LYS A 83 -3.330 12.076 -1.329 1.00 1.00 C ATOM 80 CE LYS A 83 -4.615 12.585 -0.685 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.407 13.911 -0.063 1.00 1.00 N ATOM 0 H LYS A 83 -0.152 8.507 -1.770 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.025 8.230 -2.359 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.227 10.548 -2.021 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.302 10.630 -3.402 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.266 10.216 -1.923 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.208 10.065 -0.535 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.479 12.374 -0.717 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.204 12.550 -2.302 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.401 12.651 -1.437 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -4.954 11.875 0.069 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.329 14.355 0.125 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -3.889 13.797 0.831 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -3.857 14.514 -0.708 1.00 1.00 H new ATOM 95 N GLN A 84 -2.506 7.678 -4.775 1.00 1.00 N ATOM 96 CA GLN A 84 -2.346 7.557 -6.203 1.00 1.00 C ATOM 97 C GLN A 84 -2.944 8.852 -6.750 1.00 1.00 C ATOM 98 O GLN A 84 -3.960 9.340 -6.251 1.00 1.00 O ATOM 99 CB GLN A 84 -3.029 6.289 -6.757 1.00 1.00 C ATOM 100 CG GLN A 84 -3.748 6.457 -8.099 1.00 1.00 C ATOM 101 CD GLN A 84 -4.356 5.139 -8.577 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.551 4.911 -8.480 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.563 4.223 -9.096 1.00 1.00 N ATOM 0 H GLN A 84 -3.338 7.221 -4.402 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.305 7.436 -6.504 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.275 5.509 -6.864 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.750 5.935 -6.020 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.533 7.207 -8.001 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.045 6.827 -8.846 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.563 4.404 -9.182 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.950 3.334 -9.412 1.00 1.00 H new ATOM 112 N TYR A 85 -2.345 9.365 -7.809 1.00 1.00 N ATOM 113 CA TYR A 85 -2.847 10.523 -8.538 1.00 1.00 C ATOM 114 C TYR A 85 -2.940 10.143 -10.015 1.00 1.00 C ATOM 115 O TYR A 85 -2.046 9.472 -10.522 1.00 1.00 O ATOM 116 CB TYR A 85 -1.906 11.715 -8.309 1.00 1.00 C ATOM 117 CG TYR A 85 -1.667 12.116 -6.866 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.548 13.023 -6.252 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.534 11.650 -6.166 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.295 13.493 -4.951 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.273 12.115 -4.864 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.144 13.052 -4.261 1.00 1.00 C ATOM 123 OH TYR A 85 -0.877 13.522 -3.015 1.00 1.00 O ATOM 0 H TYR A 85 -1.481 8.985 -8.196 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.836 10.818 -8.188 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.943 11.483 -8.763 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.310 12.576 -8.841 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.425 13.361 -6.783 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.132 10.937 -6.629 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -2.977 14.187 -4.482 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.592 11.757 -4.325 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.595 14.126 -2.732 1.00 1.00 H new ATOM 133 N LYS A 86 -3.994 10.570 -10.711 1.00 1.00 N ATOM 134 CA LYS A 86 -4.210 10.318 -12.142 1.00 1.00 C ATOM 135 C LYS A 86 -4.584 11.620 -12.840 1.00 1.00 C ATOM 136 O LYS A 86 -5.409 12.373 -12.339 1.00 1.00 O ATOM 137 CB LYS A 86 -5.298 9.240 -12.298 1.00 1.00 C ATOM 138 CG LYS A 86 -5.697 9.013 -13.770 1.00 1.00 C ATOM 139 CD LYS A 86 -6.513 7.724 -13.918 1.00 1.00 C ATOM 140 CE LYS A 86 -6.817 7.452 -15.400 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.648 6.227 -15.579 1.00 1.00 N ATOM 0 H LYS A 86 -4.744 11.116 -10.286 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.298 9.949 -12.612 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.940 8.302 -11.873 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.179 9.532 -11.727 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.280 9.861 -14.129 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.802 8.956 -14.390 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.961 6.885 -13.493 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.444 7.809 -13.358 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.337 8.309 -15.828 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.882 7.340 -15.948 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.832 6.077 -16.592 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.141 5.405 -15.194 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.551 6.344 -15.077 1.00 1.00 H new ATOM 155 N ASN A 87 -3.979 11.885 -13.991 1.00 1.00 N ATOM 156 CA ASN A 87 -4.131 13.151 -14.701 1.00 1.00 C ATOM 157 C ASN A 87 -5.148 13.037 -15.858 1.00 1.00 C ATOM 158 O ASN A 87 -4.838 12.408 -16.873 1.00 1.00 O ATOM 159 CB ASN A 87 -2.743 13.589 -15.170 1.00 1.00 C ATOM 160 CG ASN A 87 -2.728 14.975 -15.783 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.693 15.447 -16.365 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.644 15.690 -15.637 1.00 1.00 N ATOM 0 H ASN A 87 -3.364 11.222 -14.463 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.542 13.913 -14.039 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.057 13.566 -14.323 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.371 12.872 -15.901 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.605 16.639 -16.008 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.837 15.299 -15.152 1.00 1.00 H new ATOM 169 N PRO A 88 -6.335 13.669 -15.762 1.00 1.00 N ATOM 170 CA PRO A 88 -7.367 13.602 -16.803 1.00 1.00 C ATOM 171 C PRO A 88 -6.973 14.279 -18.132 1.00 1.00 C ATOM 172 O PRO A 88 -7.614 14.020 -19.153 1.00 1.00 O ATOM 173 CB PRO A 88 -8.620 14.224 -16.175 1.00 1.00 C ATOM 174 CG PRO A 88 -8.080 15.145 -15.083 1.00 1.00 C ATOM 175 CD PRO A 88 -6.819 14.432 -14.618 1.00 1.00 C ATOM 0 HA PRO A 88 -7.532 12.567 -17.102 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -9.200 14.779 -16.912 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.278 13.460 -15.761 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -7.861 16.141 -15.468 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.796 15.268 -14.270 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.069 15.148 -14.283 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -7.032 13.775 -13.775 1.00 1.00 H new ATOM 183 N HIS A 89 -5.915 15.106 -18.151 1.00 1.00 N ATOM 184 CA HIS A 89 -5.401 15.780 -19.357 1.00 1.00 C ATOM 185 C HIS A 89 -4.348 14.967 -20.130 1.00 1.00 C ATOM 186 O HIS A 89 -4.150 15.233 -21.317 1.00 1.00 O ATOM 187 CB HIS A 89 -4.839 17.162 -18.974 1.00 1.00 C ATOM 188 CG HIS A 89 -5.826 18.013 -18.211 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.882 18.725 -18.755 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.844 18.206 -16.857 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.529 19.345 -17.750 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.915 19.043 -16.587 1.00 1.00 N ATOM 0 H HIS A 89 -5.381 15.330 -17.311 1.00 1.00 H new ATOM 0 HA HIS A 89 -6.246 15.887 -20.038 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.941 17.028 -18.370 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.538 17.689 -19.880 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.156 17.787 -16.137 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.396 19.979 -17.857 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.193 19.375 -15.663 1.00 1.00 H new ATOM 201 N THR A 90 -3.683 13.990 -19.497 1.00 1.00 N ATOM 202 CA THR A 90 -2.529 13.261 -20.077 1.00 1.00 C ATOM 203 C THR A 90 -2.618 11.731 -20.004 1.00 1.00 C ATOM 204 O THR A 90 -1.949 11.047 -20.782 1.00 1.00 O ATOM 205 CB THR A 90 -1.214 13.678 -19.399 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.214 13.231 -18.063 1.00 1.00 O ATOM 207 CG2 THR A 90 -1.001 15.186 -19.342 1.00 1.00 C ATOM 0 H THR A 90 -3.928 13.675 -18.558 1.00 1.00 H new ATOM 0 HA THR A 90 -2.552 13.542 -21.130 1.00 1.00 H new ATOM 0 HB THR A 90 -0.422 13.234 -20.002 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.308 13.298 -17.696 1.00 1.00 H new ATOM 0 HG21 THR A 90 -0.053 15.401 -18.850 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.984 15.590 -20.354 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.814 15.647 -18.781 1.00 1.00 H new ATOM 215 N GLY A 91 -3.437 11.180 -19.100 1.00 1.00 N ATOM 216 CA GLY A 91 -3.512 9.738 -18.836 1.00 1.00 C ATOM 217 C GLY A 91 -2.318 9.176 -18.040 1.00 1.00 C ATOM 218 O GLY A 91 -2.176 7.959 -17.931 1.00 1.00 O ATOM 0 H GLY A 91 -4.074 11.730 -18.524 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.430 9.528 -18.288 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.581 9.210 -19.787 1.00 1.00 H new ATOM 222 N GLU A 92 -1.459 10.034 -17.481 1.00 1.00 N ATOM 223 CA GLU A 92 -0.410 9.676 -16.544 1.00 1.00 C ATOM 224 C GLU A 92 -1.035 9.362 -15.181 1.00 1.00 C ATOM 225 O GLU A 92 -2.021 9.968 -14.758 1.00 1.00 O ATOM 226 CB GLU A 92 0.560 10.849 -16.349 1.00 1.00 C ATOM 227 CG GLU A 92 1.426 11.203 -17.559 1.00 1.00 C ATOM 228 CD GLU A 92 2.275 12.463 -17.287 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.711 13.506 -16.870 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.512 12.420 -17.508 1.00 1.00 O ATOM 0 H GLU A 92 -1.483 11.034 -17.682 1.00 1.00 H new ATOM 0 HA GLU A 92 0.124 8.813 -16.941 1.00 1.00 H new ATOM 0 HB2 GLU A 92 -0.017 11.730 -16.068 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.217 10.617 -15.511 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.080 10.365 -17.799 1.00 1.00 H new ATOM 0 HG3 GLU A 92 0.790 11.370 -18.428 1.00 1.00 H new ATOM 237 N VAL A 93 -0.388 8.456 -14.467 1.00 1.00 N ATOM 238 CA VAL A 93 -0.673 8.077 -13.084 1.00 1.00 C ATOM 239 C VAL A 93 0.638 8.063 -12.291 1.00 1.00 C ATOM 240 O VAL A 93 1.728 7.851 -12.828 1.00 1.00 O ATOM 241 CB VAL A 93 -1.357 6.697 -13.040 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.871 6.287 -11.644 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.554 6.634 -14.000 1.00 1.00 C ATOM 0 H VAL A 93 0.396 7.932 -14.855 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.353 8.801 -12.636 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.570 6.004 -13.336 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.338 5.304 -11.703 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -1.036 6.251 -10.945 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.603 7.016 -11.297 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -3.014 5.647 -13.944 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.286 7.392 -13.719 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.213 6.819 -15.019 1.00 1.00 H new ATOM 253 N ILE A 94 0.505 8.257 -10.986 1.00 1.00 N ATOM 254 CA ILE A 94 1.562 8.252 -9.970 1.00 1.00 C ATOM 255 C ILE A 94 1.020 7.646 -8.676 1.00 1.00 C ATOM 256 O ILE A 94 -0.189 7.546 -8.481 1.00 1.00 O ATOM 257 CB ILE A 94 2.114 9.669 -9.638 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.510 10.835 -10.449 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.649 9.681 -9.737 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.896 12.198 -9.870 1.00 1.00 C ATOM 0 H ILE A 94 -0.411 8.436 -10.574 1.00 1.00 H new ATOM 0 HA ILE A 94 2.380 7.665 -10.387 1.00 1.00 H new ATOM 0 HB ILE A 94 1.793 9.857 -8.613 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.849 10.771 -11.483 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.424 10.742 -10.464 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.021 10.678 -9.502 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.065 8.963 -9.030 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.950 9.410 -10.749 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.449 12.989 -10.472 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.534 12.274 -8.845 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.981 12.304 -9.880 1.00 1.00 H new ATOM 272 N GLU A 95 1.930 7.355 -7.758 1.00 1.00 N ATOM 273 CA GLU A 95 1.706 6.896 -6.387 1.00 1.00 C ATOM 274 C GLU A 95 2.822 7.441 -5.484 1.00 1.00 C ATOM 275 O GLU A 95 4.005 7.173 -5.715 1.00 1.00 O ATOM 276 CB GLU A 95 1.753 5.366 -6.339 1.00 1.00 C ATOM 277 CG GLU A 95 0.435 4.722 -6.764 1.00 1.00 C ATOM 278 CD GLU A 95 0.560 3.190 -6.882 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.903 2.517 -5.878 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.311 2.647 -7.985 1.00 1.00 O ATOM 0 H GLU A 95 2.925 7.439 -7.965 1.00 1.00 H new ATOM 0 HA GLU A 95 0.732 7.249 -6.047 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.552 5.011 -6.989 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.999 5.046 -5.327 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.341 4.969 -6.039 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.120 5.136 -7.722 1.00 1.00 H new ATOM 287 N THR A 96 2.456 8.221 -4.467 1.00 1.00 N ATOM 288 CA THR A 96 3.402 8.857 -3.527 1.00 1.00 C ATOM 289 C THR A 96 2.780 8.932 -2.129 1.00 1.00 C ATOM 290 O THR A 96 1.557 8.888 -1.994 1.00 1.00 O ATOM 291 CB THR A 96 3.873 10.260 -4.006 1.00 1.00 C ATOM 292 OG1 THR A 96 3.217 11.296 -3.304 1.00 1.00 O ATOM 293 CG2 THR A 96 3.645 10.571 -5.494 1.00 1.00 C ATOM 0 H THR A 96 1.480 8.437 -4.263 1.00 1.00 H new ATOM 0 HA THR A 96 4.294 8.232 -3.489 1.00 1.00 H new ATOM 0 HB THR A 96 4.945 10.221 -3.815 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.537 12.164 -3.628 1.00 1.00 H new ATOM 0 HG21 THR A 96 4.010 11.574 -5.716 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.183 9.845 -6.104 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.580 10.515 -5.718 1.00 1.00 H new ATOM 301 N LYS A 97 3.582 9.044 -1.066 1.00 1.00 N ATOM 302 CA LYS A 97 3.098 9.204 0.323 1.00 1.00 C ATOM 303 C LYS A 97 3.136 10.680 0.779 1.00 1.00 C ATOM 304 O LYS A 97 3.012 10.966 1.973 1.00 1.00 O ATOM 305 CB LYS A 97 3.924 8.298 1.251 1.00 1.00 C ATOM 306 CG LYS A 97 3.978 6.820 0.813 1.00 1.00 C ATOM 307 CD LYS A 97 5.055 6.024 1.570 1.00 1.00 C ATOM 308 CE LYS A 97 5.403 4.687 0.893 1.00 1.00 C ATOM 309 NZ LYS A 97 6.160 4.873 -0.380 1.00 1.00 N ATOM 0 H LYS A 97 4.599 9.027 -1.139 1.00 1.00 H new ATOM 0 HA LYS A 97 2.052 8.901 0.370 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.941 8.686 1.306 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.507 8.352 2.257 1.00 1.00 H new ATOM 0 HG2 LYS A 97 3.005 6.359 0.979 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.177 6.768 -0.257 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.958 6.630 1.650 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.710 5.831 2.586 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.994 4.079 1.578 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.485 4.136 0.689 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.488 3.949 -0.727 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.540 5.310 -1.092 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.980 5.489 -0.209 1.00 1.00 H new ATOM 323 N GLY A 98 3.351 11.593 -0.171 1.00 1.00 N ATOM 324 CA GLY A 98 3.609 13.017 0.017 1.00 1.00 C ATOM 325 C GLY A 98 4.922 13.478 -0.629 1.00 1.00 C ATOM 326 O GLY A 98 5.548 12.753 -1.414 1.00 1.00 O ATOM 0 H GLY A 98 3.349 11.336 -1.158 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.783 13.589 -0.404 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.638 13.238 1.084 1.00 1.00 H new ATOM 330 N GLY A 99 5.343 14.688 -0.267 1.00 1.00 N ATOM 331 CA GLY A 99 6.655 15.248 -0.579 1.00 1.00 C ATOM 332 C GLY A 99 6.877 15.772 -2.006 1.00 1.00 C ATOM 333 O GLY A 99 6.094 15.563 -2.938 1.00 1.00 O ATOM 0 H GLY A 99 4.759 15.328 0.271 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.845 16.067 0.114 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.404 14.482 -0.381 1.00 1.00 H new ATOM 337 N ASN A 100 8.008 16.463 -2.154 1.00 1.00 N ATOM 338 CA ASN A 100 8.633 16.915 -3.398 1.00 1.00 C ATOM 339 C ASN A 100 8.907 15.688 -4.304 1.00 1.00 C ATOM 340 O ASN A 100 9.864 14.944 -4.087 1.00 1.00 O ATOM 341 CB ASN A 100 9.890 17.711 -2.970 1.00 1.00 C ATOM 342 CG ASN A 100 10.981 17.931 -4.008 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.815 17.750 -5.209 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.135 18.354 -3.537 1.00 1.00 N ATOM 0 H ASN A 100 8.555 16.744 -1.340 1.00 1.00 H new ATOM 0 HA ASN A 100 8.006 17.570 -4.003 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.562 18.689 -2.617 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.337 17.198 -2.119 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.910 18.537 -4.175 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.254 18.499 -2.534 1.00 1.00 H new ATOM 351 N HIS A 101 8.021 15.448 -5.286 1.00 1.00 N ATOM 352 CA HIS A 101 8.117 14.357 -6.274 1.00 1.00 C ATOM 353 C HIS A 101 7.917 14.899 -7.699 1.00 1.00 C ATOM 354 O HIS A 101 6.953 15.625 -7.930 1.00 1.00 O ATOM 355 CB HIS A 101 7.110 13.253 -5.889 1.00 1.00 C ATOM 356 CG HIS A 101 7.315 11.966 -6.655 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.309 11.028 -6.426 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.568 11.529 -7.716 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.164 10.038 -7.329 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.114 10.322 -8.126 1.00 1.00 N ATOM 0 H HIS A 101 7.191 16.026 -5.419 1.00 1.00 H new ATOM 0 HA HIS A 101 9.113 13.914 -6.265 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.194 13.050 -4.821 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.098 13.616 -6.066 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.715 12.029 -8.151 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.788 9.159 -7.402 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.779 9.747 -8.899 1.00 1.00 H new ATOM 369 N LYS A 102 8.778 14.522 -8.655 1.00 1.00 N ATOM 370 CA LYS A 102 8.875 15.110 -10.019 1.00 1.00 C ATOM 371 C LYS A 102 7.529 15.334 -10.727 1.00 1.00 C ATOM 372 O LYS A 102 7.086 16.472 -10.827 1.00 1.00 O ATOM 373 CB LYS A 102 9.866 14.278 -10.860 1.00 1.00 C ATOM 374 CG LYS A 102 10.276 15.000 -12.158 1.00 1.00 C ATOM 375 CD LYS A 102 11.337 16.101 -11.988 1.00 1.00 C ATOM 376 CE LYS A 102 12.685 15.516 -11.541 1.00 1.00 C ATOM 377 NZ LYS A 102 13.756 16.543 -11.519 1.00 1.00 N ATOM 0 H LYS A 102 9.454 13.773 -8.505 1.00 1.00 H new ATOM 0 HA LYS A 102 9.259 16.124 -9.904 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.756 14.067 -10.267 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.413 13.318 -11.108 1.00 1.00 H new ATOM 0 HG2 LYS A 102 10.654 14.259 -12.863 1.00 1.00 H new ATOM 0 HG3 LYS A 102 9.386 15.442 -12.606 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.464 16.634 -12.930 1.00 1.00 H new ATOM 0 HD3 LYS A 102 10.993 16.829 -11.254 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.580 15.080 -10.547 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.971 14.708 -12.215 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.649 16.107 -11.212 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.875 16.941 -12.472 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 13.496 17.302 -10.857 1.00 1.00 H new ATOM 391 N THR A 103 6.850 14.270 -11.155 1.00 1.00 N ATOM 392 CA THR A 103 5.618 14.375 -11.972 1.00 1.00 C ATOM 393 C THR A 103 4.502 15.112 -11.231 1.00 1.00 C ATOM 394 O THR A 103 3.829 15.969 -11.804 1.00 1.00 O ATOM 395 CB THR A 103 5.129 12.987 -12.411 1.00 1.00 C ATOM 396 OG1 THR A 103 6.195 12.290 -13.024 1.00 1.00 O ATOM 397 CG2 THR A 103 3.980 13.105 -13.408 1.00 1.00 C ATOM 0 H THR A 103 7.128 13.310 -10.952 1.00 1.00 H new ATOM 0 HA THR A 103 5.874 14.957 -12.858 1.00 1.00 H new ATOM 0 HB THR A 103 4.778 12.450 -11.530 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.887 11.403 -13.304 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.651 12.109 -13.704 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.150 13.639 -12.945 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.317 13.652 -14.288 1.00 1.00 H new ATOM 405 N LEU A 104 4.367 14.840 -9.927 1.00 1.00 N ATOM 406 CA LEU A 104 3.402 15.498 -9.043 1.00 1.00 C ATOM 407 C LEU A 104 3.610 17.025 -9.017 1.00 1.00 C ATOM 408 O LEU A 104 2.640 17.782 -9.085 1.00 1.00 O ATOM 409 CB LEU A 104 3.527 14.837 -7.649 1.00 1.00 C ATOM 410 CG LEU A 104 2.514 15.300 -6.582 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.074 15.017 -7.005 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.779 14.561 -5.270 1.00 1.00 C ATOM 0 H LEU A 104 4.938 14.142 -9.449 1.00 1.00 H new ATOM 0 HA LEU A 104 2.384 15.365 -9.409 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.427 13.758 -7.771 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.532 15.023 -7.271 1.00 1.00 H new ATOM 0 HG LEU A 104 2.639 16.376 -6.459 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.392 15.358 -6.226 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.857 15.545 -7.934 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.943 13.946 -7.158 1.00 1.00 H new ATOM 0 HD21 LEU A 104 2.063 14.889 -4.517 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.673 13.488 -5.429 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.791 14.779 -4.928 1.00 1.00 H new ATOM 424 N LYS A 105 4.867 17.491 -8.997 1.00 1.00 N ATOM 425 CA LYS A 105 5.209 18.924 -9.060 1.00 1.00 C ATOM 426 C LYS A 105 4.918 19.548 -10.426 1.00 1.00 C ATOM 427 O LYS A 105 4.521 20.709 -10.470 1.00 1.00 O ATOM 428 CB LYS A 105 6.684 19.142 -8.665 1.00 1.00 C ATOM 429 CG LYS A 105 6.974 18.990 -7.154 1.00 1.00 C ATOM 430 CD LYS A 105 6.288 20.021 -6.232 1.00 1.00 C ATOM 431 CE LYS A 105 6.516 21.476 -6.686 1.00 1.00 C ATOM 432 NZ LYS A 105 5.963 22.453 -5.706 1.00 1.00 N ATOM 0 H LYS A 105 5.683 16.882 -8.936 1.00 1.00 H new ATOM 0 HA LYS A 105 4.565 19.434 -8.343 1.00 1.00 H new ATOM 0 HB2 LYS A 105 7.302 18.432 -9.214 1.00 1.00 H new ATOM 0 HB3 LYS A 105 6.988 20.140 -8.981 1.00 1.00 H new ATOM 0 HG2 LYS A 105 6.667 17.991 -6.843 1.00 1.00 H new ATOM 0 HG3 LYS A 105 8.051 19.054 -7.002 1.00 1.00 H new ATOM 0 HD2 LYS A 105 5.217 19.819 -6.202 1.00 1.00 H new ATOM 0 HD3 LYS A 105 6.664 19.899 -5.216 1.00 1.00 H new ATOM 0 HE2 LYS A 105 7.584 21.654 -6.814 1.00 1.00 H new ATOM 0 HE3 LYS A 105 6.048 21.631 -7.658 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.135 23.421 -6.046 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 4.940 22.299 -5.603 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 6.428 22.322 -4.785 1.00 1.00 H new ATOM 446 N GLU A 106 5.037 18.806 -11.529 1.00 1.00 N ATOM 447 CA GLU A 106 4.698 19.339 -12.853 1.00 1.00 C ATOM 448 C GLU A 106 3.202 19.563 -12.989 1.00 1.00 C ATOM 449 O GLU A 106 2.754 20.597 -13.472 1.00 1.00 O ATOM 450 CB GLU A 106 5.126 18.413 -13.993 1.00 1.00 C ATOM 451 CG GLU A 106 6.549 17.913 -13.833 1.00 1.00 C ATOM 452 CD GLU A 106 7.088 17.302 -15.139 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.634 18.058 -15.983 1.00 1.00 O ATOM 454 OE2 GLU A 106 6.981 16.066 -15.331 1.00 1.00 O ATOM 0 H GLU A 106 5.363 17.840 -11.534 1.00 1.00 H new ATOM 0 HA GLU A 106 5.242 20.281 -12.931 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.448 17.561 -14.038 1.00 1.00 H new ATOM 0 HB3 GLU A 106 5.035 18.943 -14.941 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.192 18.737 -13.524 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.585 17.166 -13.040 1.00 1.00 H new ATOM 461 N TRP A 107 2.416 18.605 -12.502 1.00 1.00 N ATOM 462 CA TRP A 107 0.956 18.731 -12.514 1.00 1.00 C ATOM 463 C TRP A 107 0.459 19.936 -11.696 1.00 1.00 C ATOM 464 O TRP A 107 -0.473 20.628 -12.111 1.00 1.00 O ATOM 465 CB TRP A 107 0.297 17.443 -12.020 1.00 1.00 C ATOM 466 CG TRP A 107 0.501 16.177 -12.796 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.284 15.977 -13.882 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.125 14.890 -12.522 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.197 14.656 -14.277 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.433 13.925 -13.403 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.107 14.439 -11.615 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.128 12.563 -13.310 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.502 13.088 -11.594 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.863 12.142 -12.416 1.00 1.00 C ATOM 0 H TRP A 107 2.761 17.736 -12.095 1.00 1.00 H new ATOM 0 HA TRP A 107 0.665 18.906 -13.550 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.645 17.265 -11.003 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.776 17.624 -11.962 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.884 16.734 -14.365 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.643 14.274 -15.111 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.561 15.138 -10.929 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.652 11.844 -13.922 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.303 12.775 -10.941 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.135 11.098 -12.358 1.00 1.00 H new ATOM 485 N LYS A 108 1.111 20.246 -10.564 1.00 1.00 N ATOM 486 CA LYS A 108 0.822 21.469 -9.793 1.00 1.00 C ATOM 487 C LYS A 108 1.170 22.748 -10.564 1.00 1.00 C ATOM 488 O LYS A 108 0.443 23.733 -10.459 1.00 1.00 O ATOM 489 CB LYS A 108 1.594 21.480 -8.472 1.00 1.00 C ATOM 490 CG LYS A 108 1.047 20.430 -7.512 1.00 1.00 C ATOM 491 CD LYS A 108 1.725 20.607 -6.157 1.00 1.00 C ATOM 492 CE LYS A 108 1.242 19.507 -5.216 1.00 1.00 C ATOM 493 NZ LYS A 108 1.718 19.765 -3.839 1.00 1.00 N ATOM 0 H LYS A 108 1.845 19.665 -10.160 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.252 21.455 -9.605 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.650 21.289 -8.662 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.526 22.467 -8.015 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.033 20.536 -7.411 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.234 19.429 -7.900 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.808 20.559 -6.268 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.490 21.588 -5.743 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.153 19.460 -5.229 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.607 18.539 -5.559 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.382 19.009 -3.208 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.758 19.788 -3.830 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.349 20.680 -3.510 1.00 1.00 H new ATOM 507 N ALA A 109 2.251 22.731 -11.347 1.00 1.00 N ATOM 508 CA ALA A 109 2.639 23.852 -12.194 1.00 1.00 C ATOM 509 C ALA A 109 1.609 24.081 -13.309 1.00 1.00 C ATOM 510 O ALA A 109 1.160 25.204 -13.550 1.00 1.00 O ATOM 511 CB ALA A 109 4.006 23.545 -12.821 1.00 1.00 C ATOM 0 H ALA A 109 2.883 21.933 -11.409 1.00 1.00 H new ATOM 0 HA ALA A 109 2.690 24.754 -11.585 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.309 24.376 -13.458 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.745 23.404 -12.032 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.936 22.636 -13.419 1.00 1.00 H new ATOM 517 N LYS A 110 1.247 22.977 -13.976 1.00 1.00 N ATOM 518 CA LYS A 110 0.463 22.954 -15.195 1.00 1.00 C ATOM 519 C LYS A 110 -1.040 23.205 -14.995 1.00 1.00 C ATOM 520 O LYS A 110 -1.656 23.843 -15.852 1.00 1.00 O ATOM 521 CB LYS A 110 0.714 21.626 -15.925 1.00 1.00 C ATOM 522 CG LYS A 110 2.094 21.612 -16.606 1.00 1.00 C ATOM 523 CD LYS A 110 2.381 20.298 -17.349 1.00 1.00 C ATOM 524 CE LYS A 110 1.593 20.171 -18.663 1.00 1.00 C ATOM 525 NZ LYS A 110 2.163 21.009 -19.760 1.00 1.00 N ATOM 0 H LYS A 110 1.508 22.043 -13.659 1.00 1.00 H new ATOM 0 HA LYS A 110 0.799 23.794 -15.803 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.648 20.801 -15.216 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.064 21.467 -16.672 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.155 22.442 -17.310 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.866 21.774 -15.854 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.448 20.233 -17.563 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.134 19.458 -16.700 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.583 19.127 -18.976 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.557 20.462 -18.490 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.594 20.886 -20.622 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.149 22.009 -19.476 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.143 20.716 -19.947 1.00 1.00 H new ATOM 539 N TRP A 111 -1.610 22.747 -13.871 1.00 1.00 N ATOM 540 CA TRP A 111 -3.057 22.843 -13.580 1.00 1.00 C ATOM 541 C TRP A 111 -3.377 23.337 -12.156 1.00 1.00 C ATOM 542 O TRP A 111 -4.175 24.265 -12.013 1.00 1.00 O ATOM 543 CB TRP A 111 -3.734 21.489 -13.861 1.00 1.00 C ATOM 544 CG TRP A 111 -3.575 20.982 -15.264 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.291 21.384 -16.338 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.596 20.027 -15.783 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.816 20.759 -17.476 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.757 19.922 -17.195 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.567 19.268 -15.197 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.939 19.099 -17.986 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.707 18.478 -15.984 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.904 18.371 -17.372 1.00 1.00 C ATOM 0 H TRP A 111 -1.078 22.294 -13.128 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.461 23.605 -14.246 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.328 20.747 -13.174 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.798 21.579 -13.641 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.110 22.087 -16.311 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.202 20.900 -18.410 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.434 19.291 -14.125 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.102 19.026 -19.051 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.111 17.950 -15.517 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.264 17.733 -17.964 1.00 1.00 H new ATOM 563 N GLY A 112 -2.749 22.779 -11.110 1.00 1.00 N ATOM 564 CA GLY A 112 -2.815 23.316 -9.732 1.00 1.00 C ATOM 565 C GLY A 112 -2.916 22.261 -8.622 1.00 1.00 C ATOM 566 O GLY A 112 -3.456 21.182 -8.851 1.00 1.00 O ATOM 0 H GLY A 112 -2.177 21.938 -11.191 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.928 23.924 -9.553 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.676 23.980 -9.659 1.00 1.00 H new ATOM 570 N PRO A 113 -2.460 22.554 -7.388 1.00 1.00 N ATOM 571 CA PRO A 113 -2.488 21.599 -6.272 1.00 1.00 C ATOM 572 C PRO A 113 -3.899 21.155 -5.858 1.00 1.00 C ATOM 573 O PRO A 113 -4.093 20.000 -5.493 1.00 1.00 O ATOM 574 CB PRO A 113 -1.743 22.275 -5.116 1.00 1.00 C ATOM 575 CG PRO A 113 -1.788 23.763 -5.455 1.00 1.00 C ATOM 576 CD PRO A 113 -1.815 23.794 -6.981 1.00 1.00 C ATOM 0 HA PRO A 113 -2.009 20.669 -6.578 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.224 22.071 -4.159 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.717 21.915 -5.040 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.670 24.242 -5.030 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -0.918 24.289 -5.060 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.367 24.660 -7.345 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.807 23.863 -7.389 1.00 1.00 H new ATOM 584 N GLU A 114 -4.896 22.040 -5.969 1.00 1.00 N ATOM 585 CA GLU A 114 -6.298 21.735 -5.660 1.00 1.00 C ATOM 586 C GLU A 114 -6.841 20.652 -6.589 1.00 1.00 C ATOM 587 O GLU A 114 -7.448 19.669 -6.165 1.00 1.00 O ATOM 588 CB GLU A 114 -7.166 22.984 -5.832 1.00 1.00 C ATOM 589 CG GLU A 114 -6.583 24.245 -5.195 1.00 1.00 C ATOM 590 CD GLU A 114 -7.610 25.393 -5.197 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.670 26.161 -6.191 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.370 25.541 -4.208 1.00 1.00 O ATOM 0 H GLU A 114 -4.750 23.000 -6.280 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.334 21.387 -4.628 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.316 23.164 -6.896 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.148 22.793 -5.399 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.275 24.030 -4.172 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.690 24.551 -5.739 1.00 1.00 H new ATOM 599 N ALA A 115 -6.560 20.844 -7.878 1.00 1.00 N ATOM 600 CA ALA A 115 -6.898 19.928 -8.959 1.00 1.00 C ATOM 601 C ALA A 115 -6.256 18.561 -8.705 1.00 1.00 C ATOM 602 O ALA A 115 -6.926 17.532 -8.634 1.00 1.00 O ATOM 603 CB ALA A 115 -6.383 20.522 -10.273 1.00 1.00 C ATOM 0 H ALA A 115 -6.071 21.676 -8.207 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.978 19.792 -9.013 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.626 19.850 -11.096 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.853 21.490 -10.444 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.302 20.649 -10.216 1.00 1.00 H new ATOM 609 N VAL A 116 -4.943 18.597 -8.492 1.00 1.00 N ATOM 610 CA VAL A 116 -4.082 17.445 -8.311 1.00 1.00 C ATOM 611 C VAL A 116 -4.543 16.569 -7.142 1.00 1.00 C ATOM 612 O VAL A 116 -4.713 15.362 -7.302 1.00 1.00 O ATOM 613 CB VAL A 116 -2.638 17.953 -8.160 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.642 16.938 -7.603 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.149 18.412 -9.540 1.00 1.00 C ATOM 0 H VAL A 116 -4.431 19.478 -8.439 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.134 16.791 -9.182 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.675 18.759 -7.427 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.655 17.396 -7.536 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -1.962 16.621 -6.611 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.597 16.072 -8.264 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.125 18.778 -9.460 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.182 17.573 -10.235 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.792 19.212 -9.906 1.00 1.00 H new ATOM 625 N GLU A 117 -4.829 17.174 -5.987 1.00 1.00 N ATOM 626 CA GLU A 117 -5.396 16.473 -4.829 1.00 1.00 C ATOM 627 C GLU A 117 -6.815 15.952 -5.093 1.00 1.00 C ATOM 628 O GLU A 117 -7.168 14.869 -4.626 1.00 1.00 O ATOM 629 CB GLU A 117 -5.448 17.432 -3.629 1.00 1.00 C ATOM 630 CG GLU A 117 -4.090 17.630 -2.950 1.00 1.00 C ATOM 631 CD GLU A 117 -3.854 16.513 -1.904 1.00 1.00 C ATOM 632 OE1 GLU A 117 -3.427 15.390 -2.261 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.188 16.703 -0.706 1.00 1.00 O ATOM 0 H GLU A 117 -4.674 18.169 -5.826 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.753 15.617 -4.626 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.824 18.399 -3.962 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.159 17.049 -2.897 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.295 17.615 -3.696 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.055 18.606 -2.466 1.00 1.00 H new ATOM 640 N SER A 118 -7.628 16.695 -5.852 1.00 1.00 N ATOM 641 CA SER A 118 -9.005 16.293 -6.185 1.00 1.00 C ATOM 642 C SER A 118 -9.055 15.053 -7.088 1.00 1.00 C ATOM 643 O SER A 118 -9.977 14.243 -6.981 1.00 1.00 O ATOM 644 CB SER A 118 -9.793 17.428 -6.851 1.00 1.00 C ATOM 645 OG SER A 118 -9.903 18.548 -5.989 1.00 1.00 O ATOM 0 H SER A 118 -7.353 17.591 -6.254 1.00 1.00 H new ATOM 0 HA SER A 118 -9.471 16.047 -5.231 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.298 17.724 -7.776 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.788 17.074 -7.121 1.00 1.00 H new ATOM 0 HG SER A 118 -9.116 19.122 -6.096 1.00 1.00 H new ATOM 651 N TRP A 119 -8.042 14.869 -7.942 1.00 1.00 N ATOM 652 CA TRP A 119 -7.878 13.673 -8.771 1.00 1.00 C ATOM 653 C TRP A 119 -7.365 12.438 -7.996 1.00 1.00 C ATOM 654 O TRP A 119 -7.296 11.351 -8.577 1.00 1.00 O ATOM 655 CB TRP A 119 -6.902 13.956 -9.923 1.00 1.00 C ATOM 656 CG TRP A 119 -7.082 15.185 -10.769 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.240 15.840 -11.017 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.052 15.902 -11.521 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.994 16.934 -11.827 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.660 17.022 -12.166 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.671 15.709 -11.746 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.929 17.918 -12.961 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.930 16.594 -12.552 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.554 17.703 -13.152 1.00 1.00 C ATOM 0 H TRP A 119 -7.303 15.558 -8.078 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.876 13.437 -9.141 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.900 13.998 -9.497 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.928 13.095 -10.591 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.210 15.552 -10.639 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.709 17.593 -12.135 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.173 14.866 -11.291 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.418 18.764 -13.421 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.876 16.420 -12.711 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.978 18.387 -13.758 1.00 1.00 H new ATOM 675 N ALA A 120 -6.948 12.573 -6.729 1.00 1.00 N ATOM 676 CA ALA A 120 -6.311 11.498 -5.989 1.00 1.00 C ATOM 677 C ALA A 120 -7.252 10.352 -5.575 1.00 1.00 C ATOM 678 O ALA A 120 -8.484 10.430 -5.590 1.00 1.00 O ATOM 679 CB ALA A 120 -5.566 12.047 -4.764 1.00 1.00 C ATOM 0 H ALA A 120 -7.048 13.437 -6.196 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.602 11.054 -6.688 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.097 11.224 -4.225 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.800 12.751 -5.089 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.271 12.556 -4.107 1.00 1.00 H new ATOM 685 N THR A 121 -6.579 9.309 -5.120 1.00 1.00 N ATOM 686 CA THR A 121 -7.048 7.990 -4.679 1.00 1.00 C ATOM 687 C THR A 121 -6.193 7.570 -3.490 1.00 1.00 C ATOM 688 O THR A 121 -4.990 7.792 -3.502 1.00 1.00 O ATOM 689 CB THR A 121 -6.844 6.988 -5.816 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.570 7.370 -6.969 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.335 5.605 -5.402 1.00 1.00 C ATOM 0 H THR A 121 -5.564 9.366 -5.038 1.00 1.00 H new ATOM 0 HA THR A 121 -8.102 8.024 -4.405 1.00 1.00 H new ATOM 0 HB THR A 121 -5.777 6.968 -6.037 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.421 6.714 -7.682 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.182 4.904 -6.223 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.778 5.268 -4.528 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.396 5.653 -5.159 1.00 1.00 H new ATOM 699 N LEU A 122 -6.778 6.928 -2.484 1.00 1.00 N ATOM 700 CA LEU A 122 -6.088 6.552 -1.245 1.00 1.00 C ATOM 701 C LEU A 122 -5.826 5.040 -1.239 1.00 1.00 C ATOM 702 O LEU A 122 -6.747 4.234 -1.379 1.00 1.00 O ATOM 703 CB LEU A 122 -6.920 7.046 -0.050 1.00 1.00 C ATOM 704 CG LEU A 122 -6.100 7.283 1.239 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.009 7.884 2.310 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.467 6.011 1.809 1.00 1.00 C ATOM 0 H LEU A 122 -7.759 6.648 -2.502 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.110 7.027 -1.171 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.417 7.976 -0.327 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.703 6.317 0.160 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.288 7.957 0.966 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.435 8.053 3.221 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.413 8.832 1.954 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -7.828 7.196 2.520 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -4.908 6.256 2.712 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.250 5.292 2.051 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.792 5.578 1.071 1.00 1.00 H new ATOM 718 N LEU A 123 -4.551 4.675 -1.093 1.00 1.00 N ATOM 719 CA LEU A 123 -4.020 3.320 -1.186 1.00 1.00 C ATOM 720 C LEU A 123 -3.312 2.916 0.120 1.00 1.00 C ATOM 721 O LEU A 123 -2.447 3.620 0.642 1.00 1.00 O ATOM 722 CB LEU A 123 -3.067 3.252 -2.395 1.00 1.00 C ATOM 723 CG LEU A 123 -3.711 3.595 -3.747 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.646 3.454 -4.824 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.874 2.669 -4.115 1.00 1.00 C ATOM 0 H LEU A 123 -3.821 5.360 -0.895 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.834 2.610 -1.331 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.235 3.934 -2.222 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.648 2.247 -2.453 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.107 4.608 -3.672 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.078 3.692 -5.796 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.824 4.138 -4.614 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.272 2.430 -4.834 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.284 2.966 -5.080 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.516 1.641 -4.173 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.651 2.740 -3.354 1.00 1.00 H new