USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 396 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 51 SER OG : rot -89:sc= 0.0551 USER MOD Set 1.2: A 52 HIS :FLIP no HD1:sc= -7.69! C(o=-9.3!,f=-7.6!) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.1 K(o=-1.1,f=-4!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0 X(o=-1.1,f=-1.1) USER MOD Set 3.1: A 20 TYR OH : rot 30:sc= 0.157 USER MOD Set 3.2: A 55 LYS NZ :NH3+ 143:sc= 0.14 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -170:sc= -0.145 (180deg=-0.329) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 130:sc= 0.761 USER MOD Single : A 28 ASN : amide:sc= -0.0913 X(o=-0.091,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 31 TYR OH : rot 128:sc= 0.092 USER MOD Single : A 34 LYS NZ :NH3+ 157:sc= -0.862 (180deg=-1.55) USER MOD Single : A 39 ASN : amide:sc= -3.77 K(o=-3.8,f=-8.4!) USER MOD Single : A 44 SER OG : rot -39:sc= 1.27 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0161 F(o=-0.79,f=-0.016) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.082 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.186 21.759 -2.624 1.00 0.00 N ATOM 2 CA LEU A 1 -1.550 20.813 -1.555 1.00 0.00 C ATOM 3 C LEU A 1 -1.322 19.385 -2.025 1.00 0.00 C ATOM 4 O LEU A 1 -1.235 18.454 -1.224 1.00 0.00 O ATOM 5 CB LEU A 1 -2.995 21.122 -1.144 1.00 0.00 C ATOM 6 CG LEU A 1 -3.620 20.224 -0.088 1.00 0.00 C ATOM 7 CD1 LEU A 1 -4.589 21.003 0.788 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.347 19.080 -0.789 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.182 22.727 -2.244 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.240 21.525 -2.987 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.879 21.693 -3.396 1.00 0.00 H new ATOM 0 HA LEU A 1 -0.922 20.923 -0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.031 22.149 -0.780 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.618 21.078 -2.037 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.835 19.830 0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.021 20.336 1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.057 21.812 1.289 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.384 21.420 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.801 18.427 -0.044 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.124 19.486 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.636 18.510 -1.387 1.00 0.00 H new ATOM 22 N ALA A 2 -1.321 19.208 -3.344 1.00 0.00 N ATOM 23 CA ALA A 2 -1.308 17.872 -3.930 1.00 0.00 C ATOM 24 C ALA A 2 -0.037 17.131 -3.530 1.00 0.00 C ATOM 25 O ALA A 2 1.075 17.609 -3.745 1.00 0.00 O ATOM 26 CB ALA A 2 -1.439 17.962 -5.447 1.00 0.00 C ATOM 0 H ALA A 2 -1.329 19.969 -4.023 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.160 17.309 -3.549 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.428 16.959 -5.873 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.377 18.455 -5.703 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.606 18.537 -5.851 1.00 0.00 H new ATOM 32 N ALA A 3 -0.222 15.909 -3.038 1.00 0.00 N ATOM 33 CA ALA A 3 0.904 15.026 -2.761 1.00 0.00 C ATOM 34 C ALA A 3 0.457 13.567 -2.824 1.00 0.00 C ATOM 35 O ALA A 3 -0.371 13.130 -2.022 1.00 0.00 O ATOM 36 CB ALA A 3 1.512 15.354 -1.402 1.00 0.00 C ATOM 0 H ALA A 3 -1.136 15.510 -2.824 1.00 0.00 H new ATOM 0 HA ALA A 3 1.671 15.181 -3.520 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.352 14.687 -1.209 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.861 16.387 -1.399 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.759 15.224 -0.625 1.00 0.00 H new ATOM 42 N VAL A 4 0.806 12.911 -3.929 1.00 0.00 N ATOM 43 CA VAL A 4 0.194 11.634 -4.283 1.00 0.00 C ATOM 44 C VAL A 4 1.270 10.584 -4.529 1.00 0.00 C ATOM 45 O VAL A 4 1.369 10.020 -5.619 1.00 0.00 O ATOM 46 CB VAL A 4 -0.773 11.816 -5.470 1.00 0.00 C ATOM 47 CG1 VAL A 4 -1.653 10.593 -5.700 1.00 0.00 C ATOM 48 CG2 VAL A 4 -1.619 13.070 -5.319 1.00 0.00 C ATOM 0 H VAL A 4 1.507 13.242 -4.592 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.408 11.267 -3.451 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.148 11.934 -6.355 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.314 10.775 -6.547 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.025 9.727 -5.909 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.250 10.401 -4.808 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.287 13.163 -6.175 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.208 13.004 -4.404 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.969 13.944 -5.269 1.00 0.00 H new ATOM 58 N SER A 5 1.948 10.199 -3.451 1.00 0.00 N ATOM 59 CA SER A 5 2.855 9.059 -3.490 1.00 0.00 C ATOM 60 C SER A 5 2.808 8.298 -2.168 1.00 0.00 C ATOM 61 O SER A 5 1.889 8.478 -1.368 1.00 0.00 O ATOM 62 CB SER A 5 4.276 9.485 -3.831 1.00 0.00 C ATOM 63 OG SER A 5 4.483 10.861 -3.564 1.00 0.00 O ATOM 0 H SER A 5 1.886 10.659 -2.543 1.00 0.00 H new ATOM 0 HA SER A 5 2.522 8.390 -4.284 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.984 8.891 -3.253 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.475 9.283 -4.884 1.00 0.00 H new ATOM 0 HG SER A 5 5.405 11.103 -3.792 1.00 0.00 H new ATOM 69 N VAL A 6 3.668 7.288 -2.058 1.00 0.00 N ATOM 70 CA VAL A 6 3.542 6.286 -1.010 1.00 0.00 C ATOM 71 C VAL A 6 4.929 5.810 -0.563 1.00 0.00 C ATOM 72 O VAL A 6 5.920 6.519 -0.769 1.00 0.00 O ATOM 73 CB VAL A 6 2.620 5.136 -1.456 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.146 5.439 -1.215 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.863 4.744 -2.905 1.00 0.00 C ATOM 0 H VAL A 6 4.460 7.144 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 6 3.065 6.734 -0.138 1.00 0.00 H new ATOM 0 HB VAL A 6 2.879 4.283 -0.829 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.542 4.595 -1.548 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.979 5.608 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.862 6.331 -1.773 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.192 3.930 -3.179 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.675 5.602 -3.550 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.896 4.419 -3.026 1.00 0.00 H new ATOM 85 N ASP A 7 4.932 4.818 0.324 1.00 0.00 N ATOM 86 CA ASP A 7 6.069 4.601 1.224 1.00 0.00 C ATOM 87 C ASP A 7 6.252 3.111 1.484 1.00 0.00 C ATOM 88 O ASP A 7 5.912 2.612 2.560 1.00 0.00 O ATOM 89 CB ASP A 7 5.936 5.450 2.486 1.00 0.00 C ATOM 90 CG ASP A 7 5.361 6.830 2.224 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.017 7.683 1.609 1.00 0.00 O ATOM 92 OD2 ASP A 7 4.184 7.018 2.600 1.00 0.00 O ATOM 0 H ASP A 7 4.167 4.154 0.441 1.00 0.00 H new ATOM 0 HA ASP A 7 6.989 4.941 0.749 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.299 4.929 3.201 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.917 5.555 2.950 1.00 0.00 H new ATOM 97 N CYS A 8 6.567 2.379 0.420 1.00 0.00 N ATOM 98 CA CYS A 8 6.480 0.923 0.440 1.00 0.00 C ATOM 99 C CYS A 8 7.858 0.309 0.232 1.00 0.00 C ATOM 100 O CYS A 8 7.993 -0.768 -0.348 1.00 0.00 O ATOM 101 CB CYS A 8 5.474 0.425 -0.598 1.00 0.00 C ATOM 102 SG CYS A 8 3.772 0.957 -0.288 1.00 0.00 S ATOM 0 H CYS A 8 6.885 2.770 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 8 6.118 0.605 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.780 0.777 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.504 -0.664 -0.625 1.00 0.00 H new ATOM 107 N SER A 9 8.848 0.898 0.902 1.00 0.00 N ATOM 108 CA SER A 9 10.187 0.326 0.937 1.00 0.00 C ATOM 109 C SER A 9 10.324 -0.632 2.117 1.00 0.00 C ATOM 110 O SER A 9 10.901 -0.295 3.152 1.00 0.00 O ATOM 111 CB SER A 9 11.260 1.404 0.959 1.00 0.00 C ATOM 112 OG SER A 9 11.027 2.391 -0.031 1.00 0.00 O ATOM 0 H SER A 9 8.746 1.768 1.425 1.00 0.00 H new ATOM 0 HA SER A 9 10.336 -0.243 0.019 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.285 1.873 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.237 0.949 0.797 1.00 0.00 H new ATOM 0 HG SER A 9 11.733 3.069 0.011 1.00 0.00 H new ATOM 118 N GLU A 10 9.494 -1.679 2.074 1.00 0.00 N ATOM 119 CA GLU A 10 9.426 -2.643 3.162 1.00 0.00 C ATOM 120 C GLU A 10 8.520 -3.814 2.749 1.00 0.00 C ATOM 121 O GLU A 10 8.903 -4.976 2.924 1.00 0.00 O ATOM 122 CB GLU A 10 8.868 -1.928 4.394 1.00 0.00 C ATOM 123 CG GLU A 10 8.148 -2.556 5.445 1.00 0.00 C ATOM 124 CD GLU A 10 8.914 -3.489 6.335 1.00 0.00 C ATOM 125 OE1 GLU A 10 9.968 -4.017 6.029 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.376 -3.619 7.456 1.00 0.00 O ATOM 0 H GLU A 10 8.864 -1.875 1.297 1.00 0.00 H new ATOM 0 HA GLU A 10 10.413 -3.043 3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.719 -1.437 4.866 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.217 -1.141 4.014 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.711 -1.776 6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.321 -3.112 5.003 1.00 0.00 H new ATOM 133 N TYR A 11 7.626 -3.506 1.810 1.00 0.00 N ATOM 134 CA TYR A 11 6.916 -4.515 1.044 1.00 0.00 C ATOM 135 C TYR A 11 7.903 -5.421 0.298 1.00 0.00 C ATOM 136 O TYR A 11 9.027 -4.993 0.012 1.00 0.00 O ATOM 137 CB TYR A 11 5.938 -3.852 0.048 1.00 0.00 C ATOM 138 CG TYR A 11 4.773 -3.147 0.711 1.00 0.00 C ATOM 139 CD1 TYR A 11 4.988 -1.959 1.414 1.00 0.00 C ATOM 140 CD2 TYR A 11 3.535 -3.778 0.857 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.967 -1.349 2.135 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.501 -3.184 1.582 1.00 0.00 C ATOM 143 CZ TYR A 11 2.720 -1.958 2.205 1.00 0.00 C ATOM 144 OH TYR A 11 1.745 -1.338 2.936 1.00 0.00 O ATOM 0 H TYR A 11 7.378 -2.548 1.563 1.00 0.00 H new ATOM 0 HA TYR A 11 6.341 -5.128 1.738 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.486 -3.133 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.552 -4.614 -0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 11 5.968 -1.505 1.397 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.375 -4.744 0.400 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.142 -0.409 2.637 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.540 -3.671 1.659 1.00 0.00 H new ATOM 0 HH TYR A 11 0.922 -1.869 2.901 1.00 0.00 H new ATOM 154 N PRO A 12 7.501 -6.635 -0.086 1.00 0.00 N ATOM 155 CA PRO A 12 6.099 -7.064 -0.034 1.00 0.00 C ATOM 156 C PRO A 12 5.792 -7.624 1.345 1.00 0.00 C ATOM 157 O PRO A 12 6.639 -8.255 1.980 1.00 0.00 O ATOM 158 CB PRO A 12 6.126 -7.968 -1.264 1.00 0.00 C ATOM 159 CG PRO A 12 7.576 -8.373 -1.471 1.00 0.00 C ATOM 160 CD PRO A 12 8.422 -7.659 -0.433 1.00 0.00 C ATOM 0 HA PRO A 12 5.277 -6.352 -0.105 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.496 -8.845 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.741 -7.444 -2.139 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.686 -9.453 -1.373 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.905 -8.109 -2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.685 -8.297 0.411 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.355 -7.270 -0.841 1.00 0.00 H new ATOM 168 N LYS A 13 4.516 -7.558 1.720 1.00 0.00 N ATOM 169 CA LYS A 13 4.021 -8.299 2.877 1.00 0.00 C ATOM 170 C LYS A 13 3.573 -9.697 2.447 1.00 0.00 C ATOM 171 O LYS A 13 3.099 -9.868 1.315 1.00 0.00 O ATOM 172 CB LYS A 13 2.868 -7.574 3.562 1.00 0.00 C ATOM 173 CG LYS A 13 3.134 -7.231 5.032 1.00 0.00 C ATOM 174 CD LYS A 13 3.142 -5.739 5.299 1.00 0.00 C ATOM 175 CE LYS A 13 3.728 -5.346 6.595 1.00 0.00 C ATOM 176 NZ LYS A 13 2.829 -4.479 7.367 1.00 0.00 N ATOM 0 H LYS A 13 3.809 -7.001 1.241 1.00 0.00 H new ATOM 0 HA LYS A 13 4.838 -8.378 3.595 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.656 -6.654 3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.974 -8.194 3.500 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.372 -7.702 5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.094 -7.653 5.330 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.695 -5.244 4.501 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.117 -5.370 5.253 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.956 -6.240 7.175 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.672 -4.828 6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.280 -4.227 8.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.631 -3.614 6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.938 -4.981 7.554 1.00 0.00 H new ATOM 190 N PRO A 14 3.493 -10.676 3.362 1.00 0.00 N ATOM 191 CA PRO A 14 3.244 -12.071 3.005 1.00 0.00 C ATOM 192 C PRO A 14 1.783 -12.285 2.670 1.00 0.00 C ATOM 193 O PRO A 14 1.410 -13.286 2.048 1.00 0.00 O ATOM 194 CB PRO A 14 3.897 -12.736 4.210 1.00 0.00 C ATOM 195 CG PRO A 14 4.098 -11.661 5.261 1.00 0.00 C ATOM 196 CD PRO A 14 3.467 -10.379 4.748 1.00 0.00 C ATOM 0 HA PRO A 14 3.656 -12.495 2.089 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.267 -13.538 4.595 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.850 -13.185 3.932 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.641 -11.960 6.204 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.160 -11.512 5.455 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.458 -10.222 5.129 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.046 -9.491 5.002 1.00 0.00 H new ATOM 204 N ALA A 15 0.928 -11.401 3.176 1.00 0.00 N ATOM 205 CA ALA A 15 -0.512 -11.621 3.141 1.00 0.00 C ATOM 206 C ALA A 15 -1.252 -10.362 3.584 1.00 0.00 C ATOM 207 O ALA A 15 -0.636 -9.329 3.849 1.00 0.00 O ATOM 208 CB ALA A 15 -0.886 -12.813 4.015 1.00 0.00 C ATOM 0 H ALA A 15 1.209 -10.525 3.616 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.810 -11.845 2.117 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.965 -12.966 3.980 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.381 -13.706 3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.580 -12.620 5.043 1.00 0.00 H new ATOM 214 N CYS A 16 -2.575 -10.401 3.450 1.00 0.00 N ATOM 215 CA CYS A 16 -3.384 -9.188 3.546 1.00 0.00 C ATOM 216 C CYS A 16 -4.868 -9.549 3.545 1.00 0.00 C ATOM 217 O CYS A 16 -5.230 -10.709 3.338 1.00 0.00 O ATOM 218 CB CYS A 16 -3.042 -8.217 2.421 1.00 0.00 C ATOM 219 SG CYS A 16 -3.321 -6.473 2.811 1.00 0.00 S ATOM 0 H CYS A 16 -3.108 -11.253 3.276 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.157 -8.685 4.486 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.995 -8.351 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.634 -8.477 1.543 1.00 0.00 H new ATOM 224 N THR A 17 -5.682 -8.618 4.035 1.00 0.00 N ATOM 225 CA THR A 17 -7.059 -8.924 4.404 1.00 0.00 C ATOM 226 C THR A 17 -8.015 -8.474 3.304 1.00 0.00 C ATOM 227 O THR A 17 -9.153 -8.084 3.578 1.00 0.00 O ATOM 228 CB THR A 17 -7.449 -8.264 5.791 1.00 0.00 C ATOM 229 OG1 THR A 17 -7.569 -6.828 5.534 1.00 0.00 O ATOM 230 CG2 THR A 17 -6.460 -8.564 6.918 1.00 0.00 C ATOM 0 H THR A 17 -5.411 -7.646 4.185 1.00 0.00 H new ATOM 0 HA THR A 17 -7.143 -10.005 4.520 1.00 0.00 H new ATOM 0 HB THR A 17 -8.385 -8.689 6.153 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.812 -6.366 6.364 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.795 -8.078 7.835 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.405 -9.641 7.077 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.474 -8.187 6.647 1.00 0.00 H new ATOM 238 N LEU A 18 -7.636 -8.770 2.064 1.00 0.00 N ATOM 239 CA LEU A 18 -8.547 -8.640 0.934 1.00 0.00 C ATOM 240 C LEU A 18 -7.990 -9.370 -0.284 1.00 0.00 C ATOM 241 O LEU A 18 -8.659 -9.416 -1.328 1.00 0.00 O ATOM 242 CB LEU A 18 -8.797 -7.143 0.699 1.00 0.00 C ATOM 243 CG LEU A 18 -10.204 -6.736 0.296 1.00 0.00 C ATOM 244 CD1 LEU A 18 -10.629 -7.434 -0.989 1.00 0.00 C ATOM 245 CD2 LEU A 18 -11.160 -7.094 1.429 1.00 0.00 C ATOM 0 H LEU A 18 -6.703 -9.102 1.817 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.508 -9.112 1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.538 -6.608 1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.110 -6.802 -0.076 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.227 -5.662 0.112 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.640 -7.124 -1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.944 -7.164 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.607 -8.514 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.175 -6.807 1.153 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.123 -8.168 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.866 -6.563 2.334 1.00 0.00 H new ATOM 257 N GLU A 19 -7.213 -3.592 3.339 1.00 0.00 N ATOM 258 CA GLU A 19 -8.546 -2.992 3.158 1.00 0.00 C ATOM 259 C GLU A 19 -9.007 -3.180 1.721 1.00 0.00 C ATOM 260 O GLU A 19 -8.355 -3.854 0.924 1.00 0.00 O ATOM 261 CB GLU A 19 -8.421 -1.510 3.525 1.00 0.00 C ATOM 262 CG GLU A 19 -9.499 -0.687 3.943 1.00 0.00 C ATOM 263 CD GLU A 19 -9.175 0.446 4.871 1.00 0.00 C ATOM 264 OE1 GLU A 19 -8.719 0.303 5.993 1.00 0.00 O ATOM 265 OE2 GLU A 19 -9.536 1.551 4.410 1.00 0.00 O ATOM 0 HA GLU A 19 -9.292 -3.469 3.794 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.678 -1.459 4.320 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.989 -1.020 2.653 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.971 -0.271 3.053 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.240 -1.321 4.430 1.00 0.00 H new ATOM 271 N TYR A 20 -10.083 -2.481 1.369 1.00 0.00 N ATOM 272 CA TYR A 20 -10.532 -2.425 -0.018 1.00 0.00 C ATOM 273 C TYR A 20 -9.812 -1.271 -0.742 1.00 0.00 C ATOM 274 O TYR A 20 -9.714 -1.340 -1.987 1.00 0.00 O ATOM 275 CB TYR A 20 -12.054 -2.299 -0.114 1.00 0.00 C ATOM 276 CG TYR A 20 -12.588 -1.982 -1.525 1.00 0.00 C ATOM 277 CD1 TYR A 20 -12.413 -2.938 -2.531 1.00 0.00 C ATOM 278 CD2 TYR A 20 -12.701 -0.641 -1.924 1.00 0.00 C ATOM 279 CE1 TYR A 20 -12.564 -2.612 -3.876 1.00 0.00 C ATOM 280 CE2 TYR A 20 -12.819 -0.290 -3.269 1.00 0.00 C ATOM 281 CZ TYR A 20 -12.789 -1.291 -4.239 1.00 0.00 C ATOM 282 OH TYR A 20 -12.941 -1.008 -5.567 1.00 0.00 O ATOM 0 H TYR A 20 -10.657 -1.948 2.022 1.00 0.00 H new ATOM 0 HA TYR A 20 -10.273 -3.361 -0.512 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -12.504 -3.231 0.229 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -12.384 -1.516 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -12.155 -3.951 -2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.696 0.136 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.507 -3.381 -4.632 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.932 0.745 -3.556 1.00 0.00 H new ATOM 0 HH TYR A 20 -13.332 -1.782 -6.024 1.00 0.00 H new ATOM 292 N ARG A 21 -9.871 -0.084 -0.133 1.00 0.00 N ATOM 293 CA ARG A 21 -9.939 1.181 -0.861 1.00 0.00 C ATOM 294 C ARG A 21 -8.780 1.294 -1.869 1.00 0.00 C ATOM 295 O ARG A 21 -7.723 0.699 -1.641 1.00 0.00 O ATOM 296 CB ARG A 21 -9.934 2.390 0.070 1.00 0.00 C ATOM 297 CG ARG A 21 -8.967 2.300 1.242 1.00 0.00 C ATOM 298 CD ARG A 21 -8.590 3.649 1.751 1.00 0.00 C ATOM 299 NE ARG A 21 -9.755 4.474 2.034 1.00 0.00 N ATOM 300 CZ ARG A 21 -9.771 5.798 1.873 1.00 0.00 C ATOM 301 NH1 ARG A 21 -8.658 6.482 1.627 1.00 0.00 N ATOM 302 NH2 ARG A 21 -10.921 6.458 2.015 1.00 0.00 N ATOM 0 H ARG A 21 -9.873 0.025 0.881 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.888 1.181 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.691 3.278 -0.514 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.942 2.532 0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.423 1.722 2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.070 1.764 0.933 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.995 3.540 2.658 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.961 4.151 1.015 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.602 4.017 2.372 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.765 5.995 1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.697 7.494 1.508 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.775 5.950 2.244 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.946 7.471 1.894 1.00 0.00 H new ATOM 316 N PRO A 22 -9.070 1.652 -3.132 1.00 0.00 N ATOM 317 CA PRO A 22 -8.299 1.228 -4.312 1.00 0.00 C ATOM 318 C PRO A 22 -7.254 2.278 -4.639 1.00 0.00 C ATOM 319 O PRO A 22 -7.410 3.458 -4.310 1.00 0.00 O ATOM 320 CB PRO A 22 -9.502 1.000 -5.228 1.00 0.00 C ATOM 321 CG PRO A 22 -10.585 1.949 -4.739 1.00 0.00 C ATOM 322 CD PRO A 22 -10.150 2.517 -3.394 1.00 0.00 C ATOM 0 HA PRO A 22 -7.646 0.355 -4.298 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -9.245 1.203 -6.268 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.839 -0.035 -5.179 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -10.739 2.753 -5.459 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.535 1.423 -4.640 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -9.847 3.562 -3.456 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -10.932 2.456 -2.638 1.00 0.00 H new ATOM 330 N LEU A 23 -6.311 1.903 -5.505 1.00 0.00 N ATOM 331 CA LEU A 23 -5.451 2.867 -6.175 1.00 0.00 C ATOM 332 C LEU A 23 -5.512 2.656 -7.693 1.00 0.00 C ATOM 333 O LEU A 23 -6.137 1.699 -8.159 1.00 0.00 O ATOM 334 CB LEU A 23 -4.035 2.732 -5.599 1.00 0.00 C ATOM 335 CG LEU A 23 -3.907 2.337 -4.140 1.00 0.00 C ATOM 336 CD1 LEU A 23 -2.707 1.424 -3.925 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.760 3.599 -3.295 1.00 0.00 C ATOM 0 H LEU A 23 -6.127 0.932 -5.757 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.787 3.889 -5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.498 1.994 -6.195 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.524 3.685 -5.735 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.802 1.791 -3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.638 1.156 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.826 0.520 -4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.797 1.942 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.667 3.325 -2.244 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.870 4.144 -3.607 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.638 4.231 -3.429 1.00 0.00 H new ATOM 349 N CYS A 24 -4.623 3.348 -8.403 1.00 0.00 N ATOM 350 CA CYS A 24 -4.216 2.912 -9.742 1.00 0.00 C ATOM 351 C CYS A 24 -2.696 2.919 -9.842 1.00 0.00 C ATOM 352 O CYS A 24 -2.057 3.967 -9.765 1.00 0.00 O ATOM 353 CB CYS A 24 -4.864 3.776 -10.819 1.00 0.00 C ATOM 354 SG CYS A 24 -4.717 3.123 -12.500 1.00 0.00 S ATOM 0 H CYS A 24 -4.173 4.205 -8.080 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.563 1.892 -9.908 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.921 3.897 -10.582 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.415 4.769 -10.789 1.00 0.00 H new ATOM 359 N GLY A 25 -2.135 1.743 -10.111 1.00 0.00 N ATOM 360 CA GLY A 25 -0.712 1.631 -10.401 1.00 0.00 C ATOM 361 C GLY A 25 -0.365 2.421 -11.661 1.00 0.00 C ATOM 362 O GLY A 25 -1.240 2.720 -12.475 1.00 0.00 O ATOM 0 H GLY A 25 -2.643 0.859 -10.134 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.131 2.005 -9.558 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.442 0.583 -10.534 1.00 0.00 H new ATOM 366 N SER A 26 0.934 2.478 -11.950 1.00 0.00 N ATOM 367 CA SER A 26 1.410 2.960 -13.239 1.00 0.00 C ATOM 368 C SER A 26 1.717 1.790 -14.165 1.00 0.00 C ATOM 369 O SER A 26 2.568 1.882 -15.049 1.00 0.00 O ATOM 370 CB SER A 26 2.620 3.873 -13.081 1.00 0.00 C ATOM 371 OG SER A 26 2.585 4.571 -11.850 1.00 0.00 O ATOM 0 H SER A 26 1.673 2.196 -11.307 1.00 0.00 H new ATOM 0 HA SER A 26 0.616 3.554 -13.692 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.534 3.282 -13.139 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.649 4.586 -13.905 1.00 0.00 H new ATOM 0 HG SER A 26 3.447 4.474 -11.394 1.00 0.00 H new ATOM 377 N ASP A 27 0.839 0.787 -14.114 1.00 0.00 N ATOM 378 CA ASP A 27 1.034 -0.420 -14.908 1.00 0.00 C ATOM 379 C ASP A 27 -0.243 -0.782 -15.655 1.00 0.00 C ATOM 380 O ASP A 27 -0.451 -1.927 -16.052 1.00 0.00 O ATOM 381 CB ASP A 27 1.601 -1.554 -14.052 1.00 0.00 C ATOM 382 CG ASP A 27 0.622 -2.062 -13.010 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.387 -1.407 -12.710 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.842 -3.209 -12.562 1.00 0.00 O ATOM 0 H ASP A 27 -0.003 0.788 -13.538 1.00 0.00 H new ATOM 0 HA ASP A 27 1.785 -0.231 -15.675 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.892 -2.380 -14.701 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.506 -1.207 -13.553 1.00 0.00 H new ATOM 389 N ASN A 28 -1.168 0.177 -15.688 1.00 0.00 N ATOM 390 CA ASN A 28 -2.454 -0.033 -16.336 1.00 0.00 C ATOM 391 C ASN A 28 -3.301 -1.021 -15.541 1.00 0.00 C ATOM 392 O ASN A 28 -4.282 -1.565 -16.053 1.00 0.00 O ATOM 393 CB ASN A 28 -2.291 -0.395 -17.812 1.00 0.00 C ATOM 394 CG ASN A 28 -2.316 0.810 -18.731 1.00 0.00 C ATOM 395 OD1 ASN A 28 -3.014 0.811 -19.756 1.00 0.00 O ATOM 396 ND2 ASN A 28 -1.523 1.827 -18.394 1.00 0.00 N ATOM 0 H ASN A 28 -1.048 1.102 -15.274 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.006 0.907 -16.337 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.349 -0.927 -17.947 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -3.088 -1.080 -18.101 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.472 2.653 -18.990 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.967 1.779 -17.540 1.00 0.00 H new ATOM 403 N LYS A 29 -3.127 -0.962 -14.216 1.00 0.00 N ATOM 404 CA LYS A 29 -3.895 -1.822 -13.324 1.00 0.00 C ATOM 405 C LYS A 29 -4.340 -1.048 -12.086 1.00 0.00 C ATOM 406 O LYS A 29 -3.508 -0.556 -11.321 1.00 0.00 O ATOM 407 CB LYS A 29 -3.088 -3.045 -12.884 1.00 0.00 C ATOM 408 CG LYS A 29 -2.112 -3.556 -13.944 1.00 0.00 C ATOM 409 CD LYS A 29 -1.303 -4.753 -13.484 1.00 0.00 C ATOM 410 CE LYS A 29 -1.875 -6.064 -13.850 1.00 0.00 C ATOM 411 NZ LYS A 29 -1.229 -6.636 -15.038 1.00 0.00 N ATOM 0 H LYS A 29 -2.471 -0.337 -13.748 1.00 0.00 H new ATOM 0 HA LYS A 29 -4.768 -2.163 -13.881 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.531 -2.795 -11.981 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.777 -3.848 -12.621 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.669 -3.825 -14.842 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.432 -2.751 -14.221 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.300 -4.680 -13.905 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.198 -4.708 -12.400 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.767 -6.753 -13.012 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.943 -5.954 -14.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.661 -7.556 -15.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.354 -5.992 -15.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.214 -6.766 -14.852 1.00 0.00 H new ATOM 425 N THR A 30 -5.622 -1.190 -11.758 1.00 0.00 N ATOM 426 CA THR A 30 -6.126 -0.786 -10.449 1.00 0.00 C ATOM 427 C THR A 30 -5.782 -1.838 -9.402 1.00 0.00 C ATOM 428 O THR A 30 -5.453 -2.977 -9.732 1.00 0.00 O ATOM 429 CB THR A 30 -7.689 -0.523 -10.488 1.00 0.00 C ATOM 430 OG1 THR A 30 -7.887 0.589 -11.418 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.305 -0.241 -9.119 1.00 0.00 C ATOM 0 H THR A 30 -6.329 -1.581 -12.380 1.00 0.00 H new ATOM 0 HA THR A 30 -5.641 0.151 -10.175 1.00 0.00 H new ATOM 0 HB THR A 30 -8.206 -1.424 -10.818 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.843 0.795 -11.483 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.376 -0.072 -9.230 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.139 -1.095 -8.462 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.840 0.645 -8.687 1.00 0.00 H new ATOM 439 N TYR A 31 -5.691 -1.391 -8.153 1.00 0.00 N ATOM 440 CA TYR A 31 -5.175 -2.231 -7.080 1.00 0.00 C ATOM 441 C TYR A 31 -6.157 -2.270 -5.915 1.00 0.00 C ATOM 442 O TYR A 31 -6.718 -1.245 -5.524 1.00 0.00 O ATOM 443 CB TYR A 31 -3.786 -1.744 -6.615 1.00 0.00 C ATOM 444 CG TYR A 31 -2.639 -2.235 -7.469 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.288 -3.586 -7.467 1.00 0.00 C ATOM 446 CD2 TYR A 31 -2.019 -1.399 -8.402 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.315 -4.084 -8.328 1.00 0.00 C ATOM 448 CE2 TYR A 31 -1.004 -1.871 -9.234 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.684 -3.227 -9.218 1.00 0.00 C ATOM 450 OH TYR A 31 0.208 -3.766 -10.103 1.00 0.00 O ATOM 0 H TYR A 31 -5.967 -0.454 -7.861 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.060 -3.244 -7.465 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.779 -0.654 -6.609 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.624 -2.070 -5.587 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.782 -4.259 -6.782 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.332 -0.368 -8.480 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.053 -5.131 -8.304 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.472 -1.192 -9.884 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.018 -3.477 -11.012 1.00 0.00 H new ATOM 460 N GLY A 32 -6.514 -3.487 -5.510 1.00 0.00 N ATOM 461 CA GLY A 32 -7.609 -3.689 -4.574 1.00 0.00 C ATOM 462 C GLY A 32 -7.185 -3.359 -3.151 1.00 0.00 C ATOM 463 O GLY A 32 -8.004 -3.278 -2.235 1.00 0.00 O ATOM 0 H GLY A 32 -6.058 -4.346 -5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.454 -3.063 -4.859 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.948 -4.724 -4.625 1.00 0.00 H new ATOM 467 N ASN A 33 -5.881 -3.141 -2.986 1.00 0.00 N ATOM 468 CA ASN A 33 -5.351 -2.641 -1.727 1.00 0.00 C ATOM 469 C ASN A 33 -3.975 -2.012 -1.938 1.00 0.00 C ATOM 470 O ASN A 33 -3.328 -2.252 -2.960 1.00 0.00 O ATOM 471 CB ASN A 33 -5.389 -3.701 -0.630 1.00 0.00 C ATOM 472 CG ASN A 33 -5.131 -5.107 -1.143 1.00 0.00 C ATOM 473 OD1 ASN A 33 -4.602 -5.286 -2.252 1.00 0.00 O ATOM 474 ND2 ASN A 33 -5.697 -6.097 -0.448 1.00 0.00 N ATOM 0 H ASN A 33 -5.178 -3.303 -3.707 1.00 0.00 H new ATOM 0 HA ASN A 33 -6.001 -1.845 -1.365 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.645 -3.456 0.128 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.363 -3.673 -0.141 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.706 -7.045 -0.825 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.120 -5.905 0.460 1.00 0.00 H new ATOM 481 N LYS A 34 -3.437 -1.453 -0.858 1.00 0.00 N ATOM 482 CA LYS A 34 -2.028 -1.076 -0.817 1.00 0.00 C ATOM 483 C LYS A 34 -1.144 -2.305 -0.992 1.00 0.00 C ATOM 484 O LYS A 34 0.060 -2.191 -1.225 1.00 0.00 O ATOM 485 CB LYS A 34 -1.666 -0.375 0.493 1.00 0.00 C ATOM 486 CG LYS A 34 -1.664 1.152 0.400 1.00 0.00 C ATOM 487 CD LYS A 34 -0.822 1.812 1.476 1.00 0.00 C ATOM 488 CE LYS A 34 -0.198 3.088 1.078 1.00 0.00 C ATOM 489 NZ LYS A 34 -1.198 4.117 0.764 1.00 0.00 N ATOM 0 H LYS A 34 -3.954 -1.252 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.857 -0.379 -1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.372 -0.681 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.680 -0.711 0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.290 1.450 -0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.689 1.516 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.448 1.987 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.037 1.119 1.779 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.446 3.443 1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.439 2.924 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.772 5.060 0.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.526 3.995 -0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.005 4.026 1.413 1.00 0.00 H new ATOM 503 N CYS A 35 -1.716 -3.466 -0.685 1.00 0.00 N ATOM 504 CA CYS A 35 -0.932 -4.693 -0.580 1.00 0.00 C ATOM 505 C CYS A 35 -0.568 -5.209 -1.965 1.00 0.00 C ATOM 506 O CYS A 35 0.597 -5.477 -2.260 1.00 0.00 O ATOM 507 CB CYS A 35 -1.682 -5.746 0.235 1.00 0.00 C ATOM 508 SG CYS A 35 -1.841 -5.349 1.993 1.00 0.00 S ATOM 0 H CYS A 35 -2.713 -3.583 -0.506 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.004 -4.472 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.678 -5.875 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.167 -6.701 0.135 1.00 0.00 H new ATOM 513 N ASN A 36 -1.552 -5.185 -2.860 1.00 0.00 N ATOM 514 CA ASN A 36 -1.344 -5.616 -4.233 1.00 0.00 C ATOM 515 C ASN A 36 -0.721 -4.500 -5.064 1.00 0.00 C ATOM 516 O ASN A 36 0.069 -4.756 -5.975 1.00 0.00 O ATOM 517 CB ASN A 36 -2.616 -6.209 -4.837 1.00 0.00 C ATOM 518 CG ASN A 36 -2.757 -7.700 -4.587 1.00 0.00 C ATOM 519 OD1 ASN A 36 -2.584 -8.514 -5.507 1.00 0.00 O ATOM 520 ND2 ASN A 36 -2.956 -8.069 -3.323 1.00 0.00 N ATOM 0 H ASN A 36 -2.501 -4.871 -2.656 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.621 -6.432 -4.238 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.482 -5.694 -4.422 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.621 -6.025 -5.911 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.971 -9.059 -3.077 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.094 -7.362 -2.601 1.00 0.00 H new ATOM 527 N PHE A 37 -0.910 -3.271 -4.599 1.00 0.00 N ATOM 528 CA PHE A 37 -0.166 -2.129 -5.131 1.00 0.00 C ATOM 529 C PHE A 37 1.327 -2.319 -4.887 1.00 0.00 C ATOM 530 O PHE A 37 2.128 -2.212 -5.824 1.00 0.00 O ATOM 531 CB PHE A 37 -0.631 -0.781 -4.535 1.00 0.00 C ATOM 532 CG PHE A 37 0.120 0.407 -5.080 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.184 0.533 -6.469 1.00 0.00 C ATOM 534 CD2 PHE A 37 0.927 1.220 -4.282 1.00 0.00 C ATOM 535 CE1 PHE A 37 0.989 1.495 -7.063 1.00 0.00 C ATOM 536 CE2 PHE A 37 1.770 2.176 -4.860 1.00 0.00 C ATOM 537 CZ PHE A 37 1.831 2.271 -6.263 1.00 0.00 C ATOM 0 H PHE A 37 -1.569 -3.037 -3.857 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.366 -2.090 -6.202 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.695 -0.652 -4.735 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.512 -0.811 -3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.402 -0.128 -7.091 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.900 1.110 -3.208 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.965 1.642 -8.133 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.364 2.830 -4.239 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.534 2.949 -6.724 1.00 0.00 H new ATOM 547 N CYS A 38 1.708 -2.267 -3.613 1.00 0.00 N ATOM 548 CA CYS A 38 3.112 -2.171 -3.237 1.00 0.00 C ATOM 549 C CYS A 38 3.854 -3.461 -3.543 1.00 0.00 C ATOM 550 O CYS A 38 5.086 -3.494 -3.584 1.00 0.00 O ATOM 551 CB CYS A 38 3.261 -1.766 -1.769 1.00 0.00 C ATOM 552 SG CYS A 38 2.486 -0.187 -1.354 1.00 0.00 S ATOM 0 H CYS A 38 1.062 -2.290 -2.824 1.00 0.00 H new ATOM 0 HA CYS A 38 3.568 -1.386 -3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.828 -2.546 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.322 -1.713 -1.524 1.00 0.00 H new ATOM 557 N ASN A 39 3.107 -4.565 -3.576 1.00 0.00 N ATOM 558 CA ASN A 39 3.670 -5.829 -4.048 1.00 0.00 C ATOM 559 C ASN A 39 4.011 -5.730 -5.530 1.00 0.00 C ATOM 560 O ASN A 39 5.038 -6.235 -5.982 1.00 0.00 O ATOM 561 CB ASN A 39 2.771 -7.009 -3.688 1.00 0.00 C ATOM 562 CG ASN A 39 2.721 -7.299 -2.198 1.00 0.00 C ATOM 563 OD1 ASN A 39 3.575 -6.825 -1.433 1.00 0.00 O ATOM 564 ND2 ASN A 39 1.639 -7.943 -1.760 1.00 0.00 N ATOM 0 H ASN A 39 2.130 -4.611 -3.288 1.00 0.00 H new ATOM 0 HA ASN A 39 4.609 -6.025 -3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.761 -6.808 -4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.124 -7.898 -4.212 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.487 -8.062 -0.758 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.963 -8.316 -2.426 1.00 0.00 H new ATOM 571 N ALA A 40 3.230 -4.920 -6.238 1.00 0.00 N ATOM 572 CA ALA A 40 3.533 -4.590 -7.624 1.00 0.00 C ATOM 573 C ALA A 40 4.768 -3.704 -7.703 1.00 0.00 C ATOM 574 O ALA A 40 5.578 -3.812 -8.619 1.00 0.00 O ATOM 575 CB ALA A 40 2.328 -3.924 -8.281 1.00 0.00 C ATOM 0 H ALA A 40 2.384 -4.481 -5.874 1.00 0.00 H new ATOM 0 HA ALA A 40 3.749 -5.509 -8.168 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.566 -3.682 -9.317 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.477 -4.604 -8.254 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.079 -3.010 -7.742 1.00 0.00 H new ATOM 581 N VAL A 41 4.899 -2.818 -6.718 1.00 0.00 N ATOM 582 CA VAL A 41 6.016 -1.891 -6.672 1.00 0.00 C ATOM 583 C VAL A 41 7.328 -2.644 -6.463 1.00 0.00 C ATOM 584 O VAL A 41 8.349 -2.302 -7.063 1.00 0.00 O ATOM 585 CB VAL A 41 5.774 -0.792 -5.618 1.00 0.00 C ATOM 586 CG1 VAL A 41 6.937 0.189 -5.521 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.466 -0.057 -5.862 1.00 0.00 C ATOM 0 H VAL A 41 4.242 -2.726 -5.943 1.00 0.00 H new ATOM 0 HA VAL A 41 6.097 -1.381 -7.632 1.00 0.00 H new ATOM 0 HB VAL A 41 5.701 -1.302 -4.657 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.716 0.942 -4.765 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.844 -0.348 -5.244 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.084 0.675 -6.485 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.331 0.709 -5.099 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.490 0.411 -6.846 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.637 -0.764 -5.816 1.00 0.00 H new ATOM 597 N VAL A 42 7.351 -3.456 -5.408 1.00 0.00 N ATOM 598 CA VAL A 42 8.575 -4.120 -4.987 1.00 0.00 C ATOM 599 C VAL A 42 9.072 -5.056 -6.090 1.00 0.00 C ATOM 600 O VAL A 42 10.214 -4.937 -6.540 1.00 0.00 O ATOM 601 CB VAL A 42 8.374 -4.826 -3.632 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.344 -3.850 -2.461 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.134 -5.706 -3.634 1.00 0.00 C ATOM 0 H VAL A 42 6.536 -3.667 -4.832 1.00 0.00 H new ATOM 0 HA VAL A 42 9.357 -3.378 -4.828 1.00 0.00 H new ATOM 0 HB VAL A 42 9.244 -5.467 -3.493 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.200 -4.401 -1.532 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.287 -3.305 -2.417 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.523 -3.145 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.027 -6.186 -2.661 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.254 -5.095 -3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 42 7.230 -6.469 -4.407 1.00 0.00 H new ATOM 613 N GLU A 43 8.096 -5.655 -6.779 1.00 0.00 N ATOM 614 CA GLU A 43 8.376 -6.425 -7.981 1.00 0.00 C ATOM 615 C GLU A 43 8.984 -5.530 -9.057 1.00 0.00 C ATOM 616 O GLU A 43 9.691 -6.006 -9.948 1.00 0.00 O ATOM 617 CB GLU A 43 7.053 -7.042 -8.454 1.00 0.00 C ATOM 618 CG GLU A 43 6.479 -8.225 -7.920 1.00 0.00 C ATOM 619 CD GLU A 43 6.951 -8.665 -6.567 1.00 0.00 C ATOM 620 OE1 GLU A 43 6.943 -7.956 -5.576 1.00 0.00 O ATOM 621 OE2 GLU A 43 7.455 -9.809 -6.593 1.00 0.00 O ATOM 0 H GLU A 43 7.110 -5.618 -6.521 1.00 0.00 H new ATOM 0 HA GLU A 43 9.100 -7.213 -7.774 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.299 -6.263 -8.339 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.168 -7.219 -9.523 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.399 -8.085 -7.872 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.664 -9.037 -8.623 1.00 0.00 H new ATOM 628 N SER A 44 8.489 -4.297 -9.113 1.00 0.00 N ATOM 629 CA SER A 44 8.810 -3.394 -10.210 1.00 0.00 C ATOM 630 C SER A 44 10.250 -2.912 -10.097 1.00 0.00 C ATOM 631 O SER A 44 10.881 -2.537 -11.082 1.00 0.00 O ATOM 632 CB SER A 44 7.828 -2.235 -10.290 1.00 0.00 C ATOM 633 OG SER A 44 8.165 -1.185 -9.404 1.00 0.00 O ATOM 0 H SER A 44 7.864 -3.902 -8.411 1.00 0.00 H new ATOM 0 HA SER A 44 8.714 -3.947 -11.144 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.803 -1.853 -11.310 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.825 -2.595 -10.059 1.00 0.00 H new ATOM 0 HG SER A 44 8.482 -1.561 -8.556 1.00 0.00 H new ATOM 639 N ASN A 45 10.768 -2.940 -8.871 1.00 0.00 N ATOM 640 CA ASN A 45 12.076 -2.362 -8.590 1.00 0.00 C ATOM 641 C ASN A 45 12.022 -0.843 -8.706 1.00 0.00 C ATOM 642 O ASN A 45 12.883 -0.226 -9.335 1.00 0.00 O ATOM 643 CB ASN A 45 13.172 -3.017 -9.427 1.00 0.00 C ATOM 644 CG ASN A 45 14.473 -3.206 -8.670 1.00 0.00 C ATOM 645 OD1 ASN A 45 14.783 -2.262 -7.782 1.00 0.00 O flip ATOM 646 ND2 ASN A 45 15.177 -4.209 -8.860 1.00 0.00 N flip ATOM 0 H ASN A 45 10.304 -3.354 -8.063 1.00 0.00 H new ATOM 0 HA ASN A 45 12.348 -2.578 -7.557 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.820 -3.987 -9.779 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.359 -2.406 -10.310 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.898 -4.905 -9.552 1.00 0.00 H new ATOM 0 HD22 ASN A 45 16.036 -4.338 -8.325 1.00 0.00 H new ATOM 653 N GLY A 46 10.896 -0.279 -8.278 1.00 0.00 N ATOM 654 CA GLY A 46 10.610 1.129 -8.518 1.00 0.00 C ATOM 655 C GLY A 46 10.535 1.411 -10.013 1.00 0.00 C ATOM 656 O GLY A 46 11.528 1.774 -10.645 1.00 0.00 O ATOM 0 H GLY A 46 10.169 -0.776 -7.764 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.667 1.401 -8.043 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.385 1.746 -8.064 1.00 0.00 H new ATOM 660 N THR A 47 9.316 1.367 -10.542 1.00 0.00 N ATOM 661 CA THR A 47 9.071 1.757 -11.923 1.00 0.00 C ATOM 662 C THR A 47 7.569 1.846 -12.187 1.00 0.00 C ATOM 663 O THR A 47 7.086 2.834 -12.745 1.00 0.00 O ATOM 664 CB THR A 47 9.756 0.755 -12.944 1.00 0.00 C ATOM 665 OG1 THR A 47 9.766 1.441 -14.236 1.00 0.00 O ATOM 666 CG2 THR A 47 9.072 -0.609 -13.024 1.00 0.00 C ATOM 0 H THR A 47 8.484 1.065 -10.034 1.00 0.00 H new ATOM 0 HA THR A 47 9.518 2.739 -12.077 1.00 0.00 H new ATOM 0 HB THR A 47 10.764 0.515 -12.607 1.00 0.00 H new ATOM 0 HG1 THR A 47 10.183 0.864 -14.910 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.598 -1.238 -13.742 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.092 -1.084 -12.043 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.038 -0.479 -13.344 1.00 0.00 H new ATOM 674 N LEU A 48 6.829 0.951 -11.538 1.00 0.00 N ATOM 675 CA LEU A 48 5.375 1.078 -11.454 1.00 0.00 C ATOM 676 C LEU A 48 4.998 2.364 -10.735 1.00 0.00 C ATOM 677 O LEU A 48 4.888 3.428 -11.344 1.00 0.00 O ATOM 678 CB LEU A 48 4.846 -0.206 -10.792 1.00 0.00 C ATOM 679 CG LEU A 48 3.502 -0.154 -10.106 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.416 -0.796 -10.966 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.580 -0.883 -8.766 1.00 0.00 C ATOM 0 H LEU A 48 7.210 0.132 -11.064 1.00 0.00 H new ATOM 0 HA LEU A 48 4.908 1.166 -12.435 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.799 -0.980 -11.558 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.583 -0.529 -10.057 1.00 0.00 H new ATOM 0 HG LEU A 48 3.244 0.893 -9.948 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.460 -0.743 -10.445 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.342 -0.265 -11.915 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.670 -1.839 -11.153 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.608 -0.844 -8.273 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.860 -1.923 -8.933 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.327 -0.403 -8.134 1.00 0.00 H new ATOM 693 N THR A 49 5.005 2.295 -9.405 1.00 0.00 N ATOM 694 CA THR A 49 4.678 3.450 -8.584 1.00 0.00 C ATOM 695 C THR A 49 3.245 3.906 -8.851 1.00 0.00 C ATOM 696 O THR A 49 2.512 3.262 -9.605 1.00 0.00 O ATOM 697 CB THR A 49 5.695 4.643 -8.820 1.00 0.00 C ATOM 698 OG1 THR A 49 6.941 4.024 -9.273 1.00 0.00 O ATOM 699 CG2 THR A 49 5.906 5.529 -7.594 1.00 0.00 C ATOM 0 H THR A 49 5.233 1.452 -8.878 1.00 0.00 H new ATOM 0 HA THR A 49 4.762 3.148 -7.540 1.00 0.00 H new ATOM 0 HB THR A 49 5.292 5.332 -9.563 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.611 4.720 -9.437 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.614 6.321 -7.835 1.00 0.00 H new ATOM 0 HG22 THR A 49 4.955 5.971 -7.296 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.299 4.928 -6.774 1.00 0.00 H new ATOM 707 N LEU A 50 2.786 4.846 -8.030 1.00 0.00 N ATOM 708 CA LEU A 50 1.368 5.178 -7.966 1.00 0.00 C ATOM 709 C LEU A 50 1.050 6.316 -8.937 1.00 0.00 C ATOM 710 O LEU A 50 1.348 7.479 -8.653 1.00 0.00 O ATOM 711 CB LEU A 50 1.019 5.487 -6.505 1.00 0.00 C ATOM 712 CG LEU A 50 -0.253 6.273 -6.239 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.479 5.375 -6.317 1.00 0.00 C ATOM 714 CD2 LEU A 50 -0.154 6.909 -4.857 1.00 0.00 C ATOM 0 H LEU A 50 3.376 5.390 -7.401 1.00 0.00 H new ATOM 0 HA LEU A 50 0.743 4.343 -8.284 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.948 4.541 -5.969 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.852 6.038 -6.069 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.361 7.046 -7.000 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.375 5.965 -6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.544 4.934 -7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.397 4.583 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.061 7.477 -4.652 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.037 6.129 -4.105 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.707 7.576 -4.824 1.00 0.00 H new ATOM 726 N SER A 51 0.152 6.018 -9.874 1.00 0.00 N ATOM 727 CA SER A 51 -0.479 7.045 -10.690 1.00 0.00 C ATOM 728 C SER A 51 -1.326 7.969 -9.827 1.00 0.00 C ATOM 729 O SER A 51 -1.213 9.191 -9.893 1.00 0.00 O ATOM 730 CB SER A 51 -1.301 6.431 -11.817 1.00 0.00 C ATOM 731 OG SER A 51 -1.883 7.427 -12.636 1.00 0.00 O ATOM 0 H SER A 51 -0.154 5.068 -10.085 1.00 0.00 H new ATOM 0 HA SER A 51 0.308 7.641 -11.151 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.665 5.786 -12.423 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.085 5.801 -11.396 1.00 0.00 H new ATOM 0 HG SER A 51 -2.761 7.674 -12.277 1.00 0.00 H new ATOM 737 N HIS A 52 -2.051 7.361 -8.888 1.00 0.00 N ATOM 738 CA HIS A 52 -2.940 8.114 -8.013 1.00 0.00 C ATOM 739 C HIS A 52 -3.747 7.160 -7.136 1.00 0.00 C ATOM 740 O HIS A 52 -4.294 6.170 -7.624 1.00 0.00 O ATOM 741 CB HIS A 52 -3.924 9.040 -8.775 1.00 0.00 C ATOM 742 CG HIS A 52 -4.739 8.278 -9.789 1.00 0.00 C ATOM 743 ND1 HIS A 52 -4.377 7.198 -10.528 1.00 0.00 N flip ATOM 744 CD2 HIS A 52 -6.108 8.350 -9.872 1.00 0.00 C flip ATOM 745 CE1 HIS A 52 -5.513 6.713 -11.122 1.00 0.00 C flip ATOM 746 NE2 HIS A 52 -6.541 7.423 -10.713 1.00 0.00 N flip ATOM 0 H HIS A 52 -2.039 6.356 -8.717 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.294 8.751 -7.409 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.591 9.525 -8.063 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.365 9.830 -9.277 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.732 9.051 -9.337 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.556 5.884 -11.813 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -7.511 7.283 -10.996 1.00 0.00 H new ATOM 755 N PHE A 53 -4.022 7.610 -5.915 1.00 0.00 N ATOM 756 CA PHE A 53 -4.941 6.902 -5.034 1.00 0.00 C ATOM 757 C PHE A 53 -6.364 6.978 -5.585 1.00 0.00 C ATOM 758 O PHE A 53 -6.587 7.520 -6.669 1.00 0.00 O ATOM 759 CB PHE A 53 -4.938 7.429 -3.577 1.00 0.00 C ATOM 760 CG PHE A 53 -3.557 7.473 -2.986 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.610 8.439 -3.322 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.229 6.485 -2.054 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.391 8.505 -2.637 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.994 6.481 -1.425 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.074 7.492 -1.714 1.00 0.00 C ATOM 0 H PHE A 53 -3.622 8.459 -5.516 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.589 5.871 -5.004 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.372 8.429 -3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -5.573 6.792 -2.962 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.818 9.141 -4.116 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -3.948 5.714 -1.820 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.705 9.320 -2.814 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -1.745 5.704 -0.718 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.111 7.496 -1.225 1.00 0.00 H new ATOM 775 N GLY A 54 -7.252 6.196 -4.975 1.00 0.00 N ATOM 776 CA GLY A 54 -8.550 5.903 -5.574 1.00 0.00 C ATOM 777 C GLY A 54 -8.380 5.002 -6.792 1.00 0.00 C ATOM 778 O GLY A 54 -7.294 4.913 -7.366 1.00 0.00 O ATOM 0 H GLY A 54 -7.096 5.755 -4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.195 5.418 -4.841 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.041 6.831 -5.866 1.00 0.00 H new ATOM 782 N LYS A 55 -9.508 4.511 -7.299 1.00 0.00 N ATOM 783 CA LYS A 55 -9.529 3.813 -8.576 1.00 0.00 C ATOM 784 C LYS A 55 -9.093 4.754 -9.701 1.00 0.00 C ATOM 785 O LYS A 55 -8.644 5.871 -9.440 1.00 0.00 O ATOM 786 CB LYS A 55 -10.914 3.257 -8.907 1.00 0.00 C ATOM 787 CG LYS A 55 -11.623 2.601 -7.722 1.00 0.00 C ATOM 788 CD LYS A 55 -12.977 2.022 -8.083 1.00 0.00 C ATOM 789 CE LYS A 55 -14.105 2.557 -7.299 1.00 0.00 C ATOM 790 NZ LYS A 55 -14.650 1.562 -6.366 1.00 0.00 N ATOM 0 H LYS A 55 -10.418 4.585 -6.843 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.835 2.977 -8.491 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.537 4.066 -9.287 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.818 2.525 -9.709 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.991 1.808 -7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.750 3.338 -6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -13.166 2.208 -9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.941 0.941 -7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.775 3.434 -6.742 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.892 2.888 -7.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.931 2.032 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -15.480 1.103 -6.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.925 0.845 -6.161 1.00 0.00 H new ATOM 804 N CYS A 56 -9.001 4.200 -10.906 1.00 0.00 N ATOM 805 CA CYS A 56 -8.170 4.812 -11.955 1.00 0.00 C ATOM 806 C CYS A 56 -8.924 5.969 -12.599 1.00 0.00 C ATOM 807 O CYS A 56 -8.292 6.909 -13.104 1.00 0.00 O ATOM 808 CB CYS A 56 -7.750 3.766 -12.976 1.00 0.00 C ATOM 809 SG CYS A 56 -6.106 3.997 -13.694 1.00 0.00 S ATOM 810 OXT CYS A 56 -10.150 5.887 -12.765 1.00 0.00 O ATOM 0 H CYS A 56 -9.480 3.343 -11.184 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.258 5.213 -11.512 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.786 2.785 -12.502 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.482 3.757 -13.783 1.00 0.00 H new TER 815 CYS A 56