USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 52 CYS SG : rot -172:sc= 0.359 USER MOD Set 1.2: A 54 ASN : amide:sc= -1.54 K(o=1.8,f=-1.5!) USER MOD Set 1.3: A 57 CYS SG : rot 94:sc= 0.446 USER MOD Set 1.4: A 79 CYS SG : rot -69:sc= 0.695 USER MOD Set 1.5: A 82 CYS SG : rot 68:sc= 1.81 USER MOD Set 2.1: A 39 CYS SG : rot 170:sc= -0.218 USER MOD Set 2.2: A 41 CYS SG : rot -82:sc= -1.89 USER MOD Set 2.3: A 46 TYR OH : rot 180:sc= -1 USER MOD Set 2.4: A 63 HIS : no HE2:sc= -12.3! C(o=-15!,f=-17!) USER MOD Set 2.5: A 66 CYS SG : rot -166:sc= 0.00556 USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0869 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0285 USER MOD Single : A 8 SER OG : rot 180:sc= -0.0729 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.384 X(o=-0.38,f=-0.012) USER MOD Single : A 43 GLN : amide:sc= 0.188 K(o=0.19,f=-0.42) USER MOD Single : A 45 SER OG : rot 36:sc= 1.12 USER MOD Single : A 49 MET CE :methyl 180:sc= -4.22! (180deg=-4.22!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0208) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -56.650 41.907 42.034 1.00 0.00 N ATOM 2 CA GLY A 1 -55.504 41.659 41.179 1.00 0.00 C ATOM 3 C GLY A 1 -55.371 42.689 40.075 1.00 0.00 C ATOM 4 O GLY A 1 -56.032 43.727 40.102 1.00 0.00 O ATOM 0 H1 GLY A 1 -56.355 41.867 43.030 1.00 0.00 H new ATOM 0 H2 GLY A 1 -57.041 42.848 41.826 1.00 0.00 H new ATOM 0 H3 GLY A 1 -57.377 41.184 41.859 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -54.597 41.659 41.783 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -55.592 40.667 40.737 1.00 0.00 H new ATOM 8 N SER A 2 -54.511 42.404 39.102 1.00 0.00 N ATOM 9 CA SER A 2 -54.289 43.316 37.987 1.00 0.00 C ATOM 10 C SER A 2 -53.358 42.692 36.952 1.00 0.00 C ATOM 11 O SER A 2 -52.800 41.616 37.171 1.00 0.00 O ATOM 12 CB SER A 2 -53.700 44.636 38.489 1.00 0.00 C ATOM 13 OG SER A 2 -52.432 44.433 39.087 1.00 0.00 O ATOM 0 H SER A 2 -53.957 41.549 39.064 1.00 0.00 H new ATOM 0 HA SER A 2 -55.251 43.512 37.514 1.00 0.00 H new ATOM 0 HB2 SER A 2 -53.606 45.335 37.658 1.00 0.00 H new ATOM 0 HB3 SER A 2 -54.378 45.089 39.212 1.00 0.00 H new ATOM 0 HG SER A 2 -52.076 45.291 39.398 1.00 0.00 H new ATOM 19 N SER A 3 -53.194 43.376 35.824 1.00 0.00 N ATOM 20 CA SER A 3 -52.333 42.888 34.753 1.00 0.00 C ATOM 21 C SER A 3 -52.225 43.917 33.632 1.00 0.00 C ATOM 22 O SER A 3 -52.876 44.960 33.666 1.00 0.00 O ATOM 23 CB SER A 3 -52.872 41.568 34.198 1.00 0.00 C ATOM 24 OG SER A 3 -53.957 41.791 33.314 1.00 0.00 O ATOM 0 H SER A 3 -53.646 44.269 35.628 1.00 0.00 H new ATOM 0 HA SER A 3 -51.339 42.721 35.167 1.00 0.00 H new ATOM 0 HB2 SER A 3 -52.076 41.038 33.675 1.00 0.00 H new ATOM 0 HB3 SER A 3 -53.194 40.929 35.020 1.00 0.00 H new ATOM 0 HG SER A 3 -54.282 40.932 32.972 1.00 0.00 H new ATOM 30 N GLY A 4 -51.396 43.614 32.637 1.00 0.00 N ATOM 31 CA GLY A 4 -51.217 44.522 31.519 1.00 0.00 C ATOM 32 C GLY A 4 -50.479 43.878 30.362 1.00 0.00 C ATOM 33 O GLY A 4 -50.283 42.663 30.341 1.00 0.00 O ATOM 0 H GLY A 4 -50.846 42.757 32.585 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -52.192 44.868 31.176 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -50.666 45.401 31.853 1.00 0.00 H new ATOM 37 N SER A 5 -50.069 44.694 29.396 1.00 0.00 N ATOM 38 CA SER A 5 -49.354 44.196 28.227 1.00 0.00 C ATOM 39 C SER A 5 -48.841 45.350 27.371 1.00 0.00 C ATOM 40 O SER A 5 -49.212 46.505 27.581 1.00 0.00 O ATOM 41 CB SER A 5 -50.264 43.292 27.392 1.00 0.00 C ATOM 42 OG SER A 5 -51.166 44.057 26.613 1.00 0.00 O ATOM 0 H SER A 5 -50.220 45.703 29.400 1.00 0.00 H new ATOM 0 HA SER A 5 -48.499 43.617 28.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 -49.658 42.663 26.740 1.00 0.00 H new ATOM 0 HB3 SER A 5 -50.822 42.625 28.049 1.00 0.00 H new ATOM 0 HG SER A 5 -51.735 43.457 26.088 1.00 0.00 H new ATOM 48 N SER A 6 -47.987 45.029 26.405 1.00 0.00 N ATOM 49 CA SER A 6 -47.419 46.038 25.519 1.00 0.00 C ATOM 50 C SER A 6 -46.625 45.386 24.391 1.00 0.00 C ATOM 51 O SER A 6 -46.493 44.164 24.335 1.00 0.00 O ATOM 52 CB SER A 6 -46.519 46.992 26.307 1.00 0.00 C ATOM 53 OG SER A 6 -46.201 48.141 25.542 1.00 0.00 O ATOM 0 H SER A 6 -47.673 44.077 26.216 1.00 0.00 H new ATOM 0 HA SER A 6 -48.241 46.605 25.081 1.00 0.00 H new ATOM 0 HB2 SER A 6 -47.019 47.291 27.228 1.00 0.00 H new ATOM 0 HB3 SER A 6 -45.602 46.478 26.595 1.00 0.00 H new ATOM 0 HG SER A 6 -45.627 48.736 26.068 1.00 0.00 H new ATOM 59 N GLY A 7 -46.097 46.213 23.493 1.00 0.00 N ATOM 60 CA GLY A 7 -45.322 45.700 22.378 1.00 0.00 C ATOM 61 C GLY A 7 -44.565 46.791 21.647 1.00 0.00 C ATOM 62 O GLY A 7 -44.668 47.967 21.996 1.00 0.00 O ATOM 0 H GLY A 7 -46.192 47.228 23.518 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -44.616 44.954 22.743 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -45.988 45.193 21.679 1.00 0.00 H new ATOM 66 N SER A 8 -43.802 46.401 20.631 1.00 0.00 N ATOM 67 CA SER A 8 -43.021 47.355 19.853 1.00 0.00 C ATOM 68 C SER A 8 -42.401 46.681 18.632 1.00 0.00 C ATOM 69 O SER A 8 -41.858 45.579 18.708 1.00 0.00 O ATOM 70 CB SER A 8 -41.923 47.975 20.719 1.00 0.00 C ATOM 71 OG SER A 8 -41.414 49.158 20.128 1.00 0.00 O ATOM 0 H SER A 8 -43.708 45.432 20.328 1.00 0.00 H new ATOM 0 HA SER A 8 -43.692 48.143 19.511 1.00 0.00 H new ATOM 0 HB2 SER A 8 -42.320 48.201 21.709 1.00 0.00 H new ATOM 0 HB3 SER A 8 -41.115 47.257 20.856 1.00 0.00 H new ATOM 0 HG SER A 8 -40.715 49.536 20.702 1.00 0.00 H new ATOM 77 N PRO A 9 -42.485 47.358 17.477 1.00 0.00 N ATOM 78 CA PRO A 9 -41.939 46.846 16.217 1.00 0.00 C ATOM 79 C PRO A 9 -40.414 46.830 16.211 1.00 0.00 C ATOM 80 O PRO A 9 -39.778 47.114 17.224 1.00 0.00 O ATOM 81 CB PRO A 9 -42.468 47.833 15.173 1.00 0.00 C ATOM 82 CG PRO A 9 -42.702 49.095 15.930 1.00 0.00 C ATOM 83 CD PRO A 9 -43.119 48.677 17.313 1.00 0.00 C ATOM 0 HA PRO A 9 -42.235 45.813 16.034 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -41.748 47.982 14.368 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -43.388 47.470 14.715 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -41.799 49.704 15.962 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -43.476 49.698 15.454 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -42.775 49.385 18.067 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -44.203 48.616 17.404 1.00 0.00 H new ATOM 91 N GLU A 10 -39.835 46.496 15.061 1.00 0.00 N ATOM 92 CA GLU A 10 -38.384 46.443 14.925 1.00 0.00 C ATOM 93 C GLU A 10 -37.984 46.171 13.478 1.00 0.00 C ATOM 94 O GLU A 10 -38.697 45.487 12.743 1.00 0.00 O ATOM 95 CB GLU A 10 -37.803 45.362 15.838 1.00 0.00 C ATOM 96 CG GLU A 10 -38.298 43.962 15.516 1.00 0.00 C ATOM 97 CD GLU A 10 -39.561 43.602 16.273 1.00 0.00 C ATOM 98 OE1 GLU A 10 -39.457 43.245 17.465 1.00 0.00 O ATOM 99 OE2 GLU A 10 -40.654 43.676 15.673 1.00 0.00 O ATOM 0 H GLU A 10 -40.348 46.259 14.212 1.00 0.00 H new ATOM 0 HA GLU A 10 -37.981 47.412 15.220 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -36.716 45.380 15.762 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -38.054 45.598 16.872 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -38.486 43.884 14.445 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -37.517 43.240 15.756 1.00 0.00 H new ATOM 106 N TYR A 11 -36.839 46.711 13.075 1.00 0.00 N ATOM 107 CA TYR A 11 -36.344 46.530 11.716 1.00 0.00 C ATOM 108 C TYR A 11 -34.943 47.113 11.564 1.00 0.00 C ATOM 109 O TYR A 11 -34.419 47.746 12.479 1.00 0.00 O ATOM 110 CB TYR A 11 -37.294 47.186 10.713 1.00 0.00 C ATOM 111 CG TYR A 11 -37.241 46.568 9.334 1.00 0.00 C ATOM 112 CD1 TYR A 11 -37.990 45.439 9.028 1.00 0.00 C ATOM 113 CD2 TYR A 11 -36.440 47.113 8.337 1.00 0.00 C ATOM 114 CE1 TYR A 11 -37.944 44.870 7.770 1.00 0.00 C ATOM 115 CE2 TYR A 11 -36.389 46.552 7.076 1.00 0.00 C ATOM 116 CZ TYR A 11 -37.143 45.430 6.798 1.00 0.00 C ATOM 117 OH TYR A 11 -37.094 44.867 5.543 1.00 0.00 O ATOM 0 H TYR A 11 -36.236 47.278 13.671 1.00 0.00 H new ATOM 0 HA TYR A 11 -36.296 45.460 11.514 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -38.313 47.118 11.093 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -37.052 48.246 10.636 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -38.619 44.998 9.787 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -35.848 47.990 8.552 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -38.532 43.992 7.549 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -35.763 46.989 6.312 1.00 0.00 H new ATOM 0 HH TYR A 11 -36.483 45.383 4.977 1.00 0.00 H new ATOM 127 N GLY A 12 -34.341 46.896 10.398 1.00 0.00 N ATOM 128 CA GLY A 12 -33.007 47.407 10.145 1.00 0.00 C ATOM 129 C GLY A 12 -32.456 46.952 8.808 1.00 0.00 C ATOM 130 O GLY A 12 -32.973 46.013 8.203 1.00 0.00 O ATOM 0 H GLY A 12 -34.754 46.375 9.624 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -33.027 48.496 10.175 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -32.338 47.079 10.941 1.00 0.00 H new ATOM 134 N MET A 13 -31.404 47.620 8.345 1.00 0.00 N ATOM 135 CA MET A 13 -30.783 47.279 7.071 1.00 0.00 C ATOM 136 C MET A 13 -29.397 47.904 6.957 1.00 0.00 C ATOM 137 O MET A 13 -29.248 49.109 6.751 1.00 0.00 O ATOM 138 CB MET A 13 -31.663 47.746 5.909 1.00 0.00 C ATOM 139 CG MET A 13 -31.301 47.107 4.578 1.00 0.00 C ATOM 140 SD MET A 13 -32.412 47.601 3.246 1.00 0.00 S ATOM 141 CE MET A 13 -31.780 49.233 2.866 1.00 0.00 C ATOM 0 H MET A 13 -30.964 48.400 8.833 1.00 0.00 H new ATOM 0 HA MET A 13 -30.678 46.195 7.025 1.00 0.00 H new ATOM 0 HB2 MET A 13 -32.704 47.521 6.139 1.00 0.00 H new ATOM 0 HB3 MET A 13 -31.584 48.829 5.816 1.00 0.00 H new ATOM 0 HG2 MET A 13 -30.279 47.380 4.314 1.00 0.00 H new ATOM 0 HG3 MET A 13 -31.324 46.022 4.682 1.00 0.00 H new ATOM 0 HE1 MET A 13 -32.366 49.671 2.058 1.00 0.00 H new ATOM 0 HE2 MET A 13 -31.852 49.866 3.751 1.00 0.00 H new ATOM 0 HE3 MET A 13 -30.737 49.157 2.558 1.00 0.00 H new ATOM 151 N PRO A 14 -28.356 47.068 7.093 1.00 0.00 N ATOM 152 CA PRO A 14 -26.964 47.518 7.009 1.00 0.00 C ATOM 153 C PRO A 14 -26.572 47.930 5.595 1.00 0.00 C ATOM 154 O PRO A 14 -27.410 47.964 4.693 1.00 0.00 O ATOM 155 CB PRO A 14 -26.167 46.286 7.447 1.00 0.00 C ATOM 156 CG PRO A 14 -27.053 45.131 7.135 1.00 0.00 C ATOM 157 CD PRO A 14 -28.460 45.620 7.340 1.00 0.00 C ATOM 0 HA PRO A 14 -26.783 48.401 7.622 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -25.221 46.215 6.910 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -25.928 46.326 8.510 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -26.904 44.791 6.110 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -26.835 44.285 7.787 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -29.156 45.143 6.650 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -28.816 45.409 8.348 1.00 0.00 H new ATOM 165 N SER A 15 -25.294 48.243 5.407 1.00 0.00 N ATOM 166 CA SER A 15 -24.792 48.657 4.101 1.00 0.00 C ATOM 167 C SER A 15 -23.268 48.736 4.105 1.00 0.00 C ATOM 168 O SER A 15 -22.673 49.434 4.926 1.00 0.00 O ATOM 169 CB SER A 15 -25.383 50.013 3.711 1.00 0.00 C ATOM 170 OG SER A 15 -25.081 50.331 2.363 1.00 0.00 O ATOM 0 H SER A 15 -24.587 48.218 6.142 1.00 0.00 H new ATOM 0 HA SER A 15 -25.098 47.911 3.368 1.00 0.00 H new ATOM 0 HB2 SER A 15 -26.464 49.996 3.851 1.00 0.00 H new ATOM 0 HB3 SER A 15 -24.989 50.788 4.368 1.00 0.00 H new ATOM 0 HG SER A 15 -25.471 51.201 2.137 1.00 0.00 H new ATOM 176 N VAL A 16 -22.642 48.013 3.181 1.00 0.00 N ATOM 177 CA VAL A 16 -21.188 48.001 3.076 1.00 0.00 C ATOM 178 C VAL A 16 -20.743 47.668 1.657 1.00 0.00 C ATOM 179 O VAL A 16 -21.344 46.828 0.986 1.00 0.00 O ATOM 180 CB VAL A 16 -20.563 46.985 4.051 1.00 0.00 C ATOM 181 CG1 VAL A 16 -19.052 46.946 3.885 1.00 0.00 C ATOM 182 CG2 VAL A 16 -20.942 47.322 5.485 1.00 0.00 C ATOM 0 H VAL A 16 -23.119 47.428 2.495 1.00 0.00 H new ATOM 0 HA VAL A 16 -20.843 49.002 3.336 1.00 0.00 H new ATOM 0 HB VAL A 16 -20.955 45.995 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -18.628 46.223 4.582 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -18.806 46.654 2.864 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -18.638 47.933 4.090 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -20.492 46.595 6.161 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -20.579 48.320 5.732 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -22.026 47.294 5.591 1.00 0.00 H new ATOM 192 N THR A 17 -19.683 48.331 1.204 1.00 0.00 N ATOM 193 CA THR A 17 -19.156 48.105 -0.136 1.00 0.00 C ATOM 194 C THR A 17 -17.684 48.492 -0.221 1.00 0.00 C ATOM 195 O THR A 17 -17.252 49.467 0.393 1.00 0.00 O ATOM 196 CB THR A 17 -19.946 48.903 -1.192 1.00 0.00 C ATOM 197 OG1 THR A 17 -21.327 48.526 -1.159 1.00 0.00 O ATOM 198 CG2 THR A 17 -19.382 48.663 -2.584 1.00 0.00 C ATOM 0 H THR A 17 -19.173 49.029 1.746 1.00 0.00 H new ATOM 0 HA THR A 17 -19.261 47.040 -0.341 1.00 0.00 H new ATOM 0 HB THR A 17 -19.854 49.964 -0.958 1.00 0.00 H new ATOM 0 HG1 THR A 17 -21.822 49.039 -1.832 1.00 0.00 H new ATOM 0 HG21 THR A 17 -19.955 49.236 -3.313 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.339 48.979 -2.613 1.00 0.00 H new ATOM 0 HG23 THR A 17 -19.447 47.602 -2.825 1.00 0.00 H new ATOM 464 N PRO A 36 3.410 18.165 -6.808 1.00 0.00 N ATOM 465 CA PRO A 36 2.531 17.001 -6.654 1.00 0.00 C ATOM 466 C PRO A 36 3.301 15.685 -6.690 1.00 0.00 C ATOM 467 O PRO A 36 4.406 15.614 -7.228 1.00 0.00 O ATOM 468 CB PRO A 36 1.592 17.104 -7.858 1.00 0.00 C ATOM 469 CG PRO A 36 2.363 17.873 -8.875 1.00 0.00 C ATOM 470 CD PRO A 36 3.219 18.838 -8.104 1.00 0.00 C ATOM 0 HA PRO A 36 2.016 17.003 -5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.318 16.117 -8.232 1.00 0.00 H new ATOM 0 HB3 PRO A 36 0.665 17.614 -7.595 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.976 17.209 -9.484 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.694 18.402 -9.554 1.00 0.00 H new ATOM 0 HD2 PRO A 36 4.169 19.021 -8.605 1.00 0.00 H new ATOM 0 HD3 PRO A 36 2.729 19.805 -7.986 1.00 0.00 H new ATOM 478 N THR A 37 2.709 14.643 -6.113 1.00 0.00 N ATOM 479 CA THR A 37 3.339 13.329 -6.079 1.00 0.00 C ATOM 480 C THR A 37 2.509 12.301 -6.839 1.00 0.00 C ATOM 481 O THR A 37 1.283 12.270 -6.722 1.00 0.00 O ATOM 482 CB THR A 37 3.541 12.841 -4.632 1.00 0.00 C ATOM 483 OG1 THR A 37 2.275 12.731 -3.971 1.00 0.00 O ATOM 484 CG2 THR A 37 4.440 13.794 -3.860 1.00 0.00 C ATOM 0 H THR A 37 1.794 14.684 -5.663 1.00 0.00 H new ATOM 0 HA THR A 37 4.312 13.432 -6.559 1.00 0.00 H new ATOM 0 HB THR A 37 4.020 11.862 -4.666 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.412 12.419 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.568 13.429 -2.841 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.412 13.853 -4.349 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.985 14.784 -3.836 1.00 0.00 H new ATOM 492 N TYR A 38 3.183 11.462 -7.616 1.00 0.00 N ATOM 493 CA TYR A 38 2.507 10.433 -8.397 1.00 0.00 C ATOM 494 C TYR A 38 2.926 9.039 -7.941 1.00 0.00 C ATOM 495 O TYR A 38 2.109 8.263 -7.444 1.00 0.00 O ATOM 496 CB TYR A 38 2.813 10.608 -9.886 1.00 0.00 C ATOM 497 CG TYR A 38 2.166 11.830 -10.497 1.00 0.00 C ATOM 498 CD1 TYR A 38 2.634 13.106 -10.210 1.00 0.00 C ATOM 499 CD2 TYR A 38 1.086 11.708 -11.364 1.00 0.00 C ATOM 500 CE1 TYR A 38 2.045 14.225 -10.766 1.00 0.00 C ATOM 501 CE2 TYR A 38 0.492 12.822 -11.925 1.00 0.00 C ATOM 502 CZ TYR A 38 0.975 14.078 -11.623 1.00 0.00 C ATOM 503 OH TYR A 38 0.386 15.190 -12.180 1.00 0.00 O ATOM 0 H TYR A 38 4.197 11.474 -7.722 1.00 0.00 H new ATOM 0 HA TYR A 38 1.434 10.540 -8.239 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.893 10.673 -10.021 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.477 9.722 -10.424 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.473 13.225 -9.540 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.705 10.726 -11.603 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.421 15.210 -10.531 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.346 12.710 -12.597 1.00 0.00 H new ATOM 0 HH TYR A 38 -0.353 14.912 -12.761 1.00 0.00 H new ATOM 513 N CYS A 39 4.206 8.727 -8.113 1.00 0.00 N ATOM 514 CA CYS A 39 4.738 7.428 -7.720 1.00 0.00 C ATOM 515 C CYS A 39 4.061 6.927 -6.447 1.00 0.00 C ATOM 516 O CYS A 39 3.603 7.717 -5.622 1.00 0.00 O ATOM 517 CB CYS A 39 6.250 7.515 -7.507 1.00 0.00 C ATOM 518 SG CYS A 39 7.082 5.897 -7.410 1.00 0.00 S ATOM 0 H CYS A 39 4.895 9.358 -8.523 1.00 0.00 H new ATOM 0 HA CYS A 39 4.532 6.720 -8.523 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.689 8.089 -8.323 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.445 8.068 -6.588 1.00 0.00 H new ATOM 0 HG CYS A 39 8.370 6.068 -7.453 1.00 0.00 H new ATOM 523 N LEU A 40 4.004 5.608 -6.295 1.00 0.00 N ATOM 524 CA LEU A 40 3.384 5.000 -5.122 1.00 0.00 C ATOM 525 C LEU A 40 3.976 5.569 -3.837 1.00 0.00 C ATOM 526 O LEU A 40 3.254 5.846 -2.878 1.00 0.00 O ATOM 527 CB LEU A 40 3.569 3.482 -5.153 1.00 0.00 C ATOM 528 CG LEU A 40 3.567 2.833 -6.538 1.00 0.00 C ATOM 529 CD1 LEU A 40 4.988 2.684 -7.059 1.00 0.00 C ATOM 530 CD2 LEU A 40 2.869 1.482 -6.494 1.00 0.00 C ATOM 0 H LEU A 40 4.379 4.940 -6.968 1.00 0.00 H new ATOM 0 HA LEU A 40 2.319 5.231 -5.143 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.512 3.241 -4.662 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.776 3.027 -4.560 1.00 0.00 H new ATOM 0 HG LEU A 40 3.017 3.481 -7.221 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.967 2.220 -8.045 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.455 3.667 -7.130 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.562 2.058 -6.376 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.877 1.036 -7.488 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.390 0.826 -5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.838 1.615 -6.165 1.00 0.00 H new ATOM 542 N CYS A 41 5.293 5.745 -3.825 1.00 0.00 N ATOM 543 CA CYS A 41 5.982 6.283 -2.658 1.00 0.00 C ATOM 544 C CYS A 41 5.429 7.656 -2.285 1.00 0.00 C ATOM 545 O CYS A 41 5.727 8.188 -1.215 1.00 0.00 O ATOM 546 CB CYS A 41 7.485 6.383 -2.929 1.00 0.00 C ATOM 547 SG CYS A 41 7.922 7.517 -4.286 1.00 0.00 S ATOM 0 H CYS A 41 5.905 5.523 -4.610 1.00 0.00 H new ATOM 0 HA CYS A 41 5.814 5.604 -1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.986 6.712 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 41 7.868 5.390 -3.162 1.00 0.00 H new ATOM 0 HG CYS A 41 7.773 6.908 -5.425 1.00 0.00 H new ATOM 552 N HIS A 42 4.622 8.225 -3.175 1.00 0.00 N ATOM 553 CA HIS A 42 4.026 9.535 -2.940 1.00 0.00 C ATOM 554 C HIS A 42 5.103 10.610 -2.835 1.00 0.00 C ATOM 555 O HIS A 42 5.037 11.485 -1.972 1.00 0.00 O ATOM 556 CB HIS A 42 3.184 9.514 -1.664 1.00 0.00 C ATOM 557 CG HIS A 42 1.848 8.860 -1.839 1.00 0.00 C ATOM 558 ND1 HIS A 42 0.778 9.485 -2.444 1.00 0.00 N ATOM 559 CD2 HIS A 42 1.412 7.629 -1.485 1.00 0.00 C ATOM 560 CE1 HIS A 42 -0.259 8.667 -2.454 1.00 0.00 C ATOM 561 NE2 HIS A 42 0.099 7.533 -1.878 1.00 0.00 N ATOM 0 H HIS A 42 4.366 7.799 -4.066 1.00 0.00 H new ATOM 0 HA HIS A 42 3.382 9.772 -3.787 1.00 0.00 H new ATOM 0 HB2 HIS A 42 3.736 8.991 -0.883 1.00 0.00 H new ATOM 0 HB3 HIS A 42 3.036 10.537 -1.319 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.989 6.864 -0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.234 8.888 -2.863 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -0.502 6.719 -1.747 1.00 0.00 H new ATOM 570 N GLN A 43 6.094 10.538 -3.718 1.00 0.00 N ATOM 571 CA GLN A 43 7.185 11.504 -3.723 1.00 0.00 C ATOM 572 C GLN A 43 7.153 12.356 -4.988 1.00 0.00 C ATOM 573 O GLN A 43 6.622 11.937 -6.017 1.00 0.00 O ATOM 574 CB GLN A 43 8.531 10.786 -3.612 1.00 0.00 C ATOM 575 CG GLN A 43 8.757 10.123 -2.263 1.00 0.00 C ATOM 576 CD GLN A 43 8.283 10.978 -1.105 1.00 0.00 C ATOM 577 OE1 GLN A 43 8.715 12.120 -0.943 1.00 0.00 O ATOM 578 NE2 GLN A 43 7.388 10.430 -0.292 1.00 0.00 N ATOM 0 H GLN A 43 6.163 9.820 -4.439 1.00 0.00 H new ATOM 0 HA GLN A 43 7.059 12.160 -2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.596 10.030 -4.395 1.00 0.00 H new ATOM 0 HB3 GLN A 43 9.332 11.503 -3.794 1.00 0.00 H new ATOM 0 HG2 GLN A 43 8.235 9.166 -2.241 1.00 0.00 H new ATOM 0 HG3 GLN A 43 9.819 9.909 -2.141 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.057 9.480 -0.463 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.031 10.958 0.504 1.00 0.00 H new ATOM 587 N VAL A 44 7.723 13.553 -4.904 1.00 0.00 N ATOM 588 CA VAL A 44 7.760 14.464 -6.042 1.00 0.00 C ATOM 589 C VAL A 44 8.220 13.746 -7.306 1.00 0.00 C ATOM 590 O VAL A 44 9.305 13.166 -7.343 1.00 0.00 O ATOM 591 CB VAL A 44 8.695 15.659 -5.775 1.00 0.00 C ATOM 592 CG1 VAL A 44 8.075 16.605 -4.759 1.00 0.00 C ATOM 593 CG2 VAL A 44 10.057 15.173 -5.302 1.00 0.00 C ATOM 0 H VAL A 44 8.166 13.915 -4.060 1.00 0.00 H new ATOM 0 HA VAL A 44 6.744 14.832 -6.185 1.00 0.00 H new ATOM 0 HB VAL A 44 8.833 16.206 -6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 44 8.750 17.443 -4.583 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.125 16.978 -5.142 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.905 16.073 -3.823 1.00 0.00 H new ATOM 0 HG21 VAL A 44 10.705 16.030 -5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.940 14.602 -4.381 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.503 14.538 -6.068 1.00 0.00 H new ATOM 603 N SER A 45 7.387 13.789 -8.341 1.00 0.00 N ATOM 604 CA SER A 45 7.705 13.139 -9.606 1.00 0.00 C ATOM 605 C SER A 45 8.814 13.890 -10.338 1.00 0.00 C ATOM 606 O SER A 45 8.568 14.911 -10.980 1.00 0.00 O ATOM 607 CB SER A 45 6.460 13.057 -10.490 1.00 0.00 C ATOM 608 OG SER A 45 6.027 14.349 -10.882 1.00 0.00 O ATOM 0 H SER A 45 6.486 14.268 -8.328 1.00 0.00 H new ATOM 0 HA SER A 45 8.054 12.129 -9.389 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.677 12.459 -11.375 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.660 12.550 -9.951 1.00 0.00 H new ATOM 0 HG SER A 45 6.806 14.925 -11.029 1.00 0.00 H new ATOM 614 N TYR A 46 10.035 13.376 -10.237 1.00 0.00 N ATOM 615 CA TYR A 46 11.182 13.997 -10.886 1.00 0.00 C ATOM 616 C TYR A 46 11.400 13.417 -12.280 1.00 0.00 C ATOM 617 O TYR A 46 10.586 12.639 -12.775 1.00 0.00 O ATOM 618 CB TYR A 46 12.441 13.804 -10.039 1.00 0.00 C ATOM 619 CG TYR A 46 12.419 12.546 -9.200 1.00 0.00 C ATOM 620 CD1 TYR A 46 12.896 11.343 -9.705 1.00 0.00 C ATOM 621 CD2 TYR A 46 11.921 12.561 -7.903 1.00 0.00 C ATOM 622 CE1 TYR A 46 12.877 10.191 -8.943 1.00 0.00 C ATOM 623 CE2 TYR A 46 11.900 11.414 -7.133 1.00 0.00 C ATOM 624 CZ TYR A 46 12.379 10.232 -7.658 1.00 0.00 C ATOM 625 OH TYR A 46 12.358 9.087 -6.894 1.00 0.00 O ATOM 0 H TYR A 46 10.255 12.530 -9.711 1.00 0.00 H new ATOM 0 HA TYR A 46 10.978 15.063 -10.984 1.00 0.00 H new ATOM 0 HB2 TYR A 46 13.310 13.777 -10.696 1.00 0.00 H new ATOM 0 HB3 TYR A 46 12.563 14.666 -9.383 1.00 0.00 H new ATOM 0 HD1 TYR A 46 13.288 11.308 -10.711 1.00 0.00 H new ATOM 0 HD2 TYR A 46 11.544 13.485 -7.490 1.00 0.00 H new ATOM 0 HE1 TYR A 46 13.250 9.263 -9.351 1.00 0.00 H new ATOM 0 HE2 TYR A 46 11.511 11.443 -6.126 1.00 0.00 H new ATOM 0 HH TYR A 46 11.977 9.288 -6.014 1.00 0.00 H new ATOM 635 N GLY A 47 12.506 13.803 -12.909 1.00 0.00 N ATOM 636 CA GLY A 47 12.813 13.312 -14.239 1.00 0.00 C ATOM 637 C GLY A 47 12.736 11.801 -14.332 1.00 0.00 C ATOM 638 O GLY A 47 12.057 11.260 -15.204 1.00 0.00 O ATOM 0 H GLY A 47 13.195 14.447 -12.521 1.00 0.00 H new ATOM 0 HA2 GLY A 47 12.119 13.753 -14.955 1.00 0.00 H new ATOM 0 HA3 GLY A 47 13.813 13.640 -14.522 1.00 0.00 H new ATOM 642 N GLU A 48 13.436 11.118 -13.431 1.00 0.00 N ATOM 643 CA GLU A 48 13.446 9.660 -13.417 1.00 0.00 C ATOM 644 C GLU A 48 12.024 9.107 -13.418 1.00 0.00 C ATOM 645 O GLU A 48 11.365 9.060 -12.380 1.00 0.00 O ATOM 646 CB GLU A 48 14.205 9.144 -12.193 1.00 0.00 C ATOM 647 CG GLU A 48 15.634 9.653 -12.104 1.00 0.00 C ATOM 648 CD GLU A 48 15.723 11.036 -11.488 1.00 0.00 C ATOM 649 OE1 GLU A 48 15.744 11.132 -10.243 1.00 0.00 O ATOM 650 OE2 GLU A 48 15.772 12.023 -12.252 1.00 0.00 O ATOM 0 H GLU A 48 14.003 11.551 -12.702 1.00 0.00 H new ATOM 0 HA GLU A 48 13.952 9.317 -14.319 1.00 0.00 H new ATOM 0 HB2 GLU A 48 13.667 9.438 -11.292 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.217 8.054 -12.216 1.00 0.00 H new ATOM 0 HG2 GLU A 48 16.228 8.957 -11.512 1.00 0.00 H new ATOM 0 HG3 GLU A 48 16.071 9.675 -13.102 1.00 0.00 H new ATOM 657 N MET A 49 11.558 8.690 -14.591 1.00 0.00 N ATOM 658 CA MET A 49 10.214 8.139 -14.727 1.00 0.00 C ATOM 659 C MET A 49 10.108 7.265 -15.973 1.00 0.00 C ATOM 660 O MET A 49 10.905 7.396 -16.903 1.00 0.00 O ATOM 661 CB MET A 49 9.182 9.266 -14.791 1.00 0.00 C ATOM 662 CG MET A 49 9.073 10.064 -13.501 1.00 0.00 C ATOM 663 SD MET A 49 7.609 11.116 -13.458 1.00 0.00 S ATOM 664 CE MET A 49 6.601 10.244 -12.261 1.00 0.00 C ATOM 0 H MET A 49 12.091 8.723 -15.460 1.00 0.00 H new ATOM 0 HA MET A 49 10.012 7.520 -13.853 1.00 0.00 H new ATOM 0 HB2 MET A 49 9.444 9.941 -15.606 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.207 8.842 -15.030 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.048 9.378 -12.655 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.963 10.682 -13.384 1.00 0.00 H new ATOM 0 HE1 MET A 49 5.658 10.773 -12.125 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.402 9.234 -12.620 1.00 0.00 H new ATOM 0 HE3 MET A 49 7.129 10.193 -11.309 1.00 0.00 H new ATOM 674 N ILE A 50 9.121 6.376 -15.984 1.00 0.00 N ATOM 675 CA ILE A 50 8.912 5.482 -17.116 1.00 0.00 C ATOM 676 C ILE A 50 7.463 5.525 -17.590 1.00 0.00 C ATOM 677 O ILE A 50 7.186 5.425 -18.785 1.00 0.00 O ATOM 678 CB ILE A 50 9.282 4.030 -16.763 1.00 0.00 C ATOM 679 CG1 ILE A 50 8.363 3.500 -15.660 1.00 0.00 C ATOM 680 CG2 ILE A 50 10.739 3.944 -16.333 1.00 0.00 C ATOM 681 CD1 ILE A 50 8.619 4.127 -14.308 1.00 0.00 C ATOM 0 H ILE A 50 8.454 6.256 -15.222 1.00 0.00 H new ATOM 0 HA ILE A 50 9.564 5.830 -17.917 1.00 0.00 H new ATOM 0 HB ILE A 50 9.148 3.411 -17.650 1.00 0.00 H new ATOM 0 HG12 ILE A 50 7.326 3.680 -15.944 1.00 0.00 H new ATOM 0 HG13 ILE A 50 8.489 2.420 -15.581 1.00 0.00 H new ATOM 0 HG21 ILE A 50 10.985 2.911 -16.087 1.00 0.00 H new ATOM 0 HG22 ILE A 50 11.379 4.286 -17.146 1.00 0.00 H new ATOM 0 HG23 ILE A 50 10.898 4.574 -15.457 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.932 3.704 -13.575 1.00 0.00 H new ATOM 0 HD12 ILE A 50 9.645 3.925 -14.002 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.464 5.204 -14.371 1.00 0.00 H new ATOM 693 N GLY A 51 6.541 5.676 -16.644 1.00 0.00 N ATOM 694 CA GLY A 51 5.131 5.731 -16.984 1.00 0.00 C ATOM 695 C GLY A 51 4.583 4.382 -17.405 1.00 0.00 C ATOM 696 O GLY A 51 5.131 3.731 -18.295 1.00 0.00 O ATOM 0 H GLY A 51 6.745 5.761 -15.648 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.567 6.097 -16.126 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.983 6.448 -17.792 1.00 0.00 H new ATOM 700 N CYS A 52 3.499 3.959 -16.763 1.00 0.00 N ATOM 701 CA CYS A 52 2.877 2.678 -17.074 1.00 0.00 C ATOM 702 C CYS A 52 2.248 2.701 -18.464 1.00 0.00 C ATOM 703 O CYS A 52 1.458 3.590 -18.784 1.00 0.00 O ATOM 704 CB CYS A 52 1.815 2.336 -16.027 1.00 0.00 C ATOM 705 SG CYS A 52 1.159 0.642 -16.159 1.00 0.00 S ATOM 0 H CYS A 52 3.033 4.485 -16.024 1.00 0.00 H new ATOM 0 HA CYS A 52 3.653 1.913 -17.059 1.00 0.00 H new ATOM 0 HB2 CYS A 52 2.242 2.472 -15.034 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.990 3.042 -16.118 1.00 0.00 H new ATOM 0 HG CYS A 52 0.150 0.503 -15.351 1.00 0.00 H new ATOM 710 N ASP A 53 2.603 1.719 -19.284 1.00 0.00 N ATOM 711 CA ASP A 53 2.073 1.626 -20.640 1.00 0.00 C ATOM 712 C ASP A 53 0.549 1.564 -20.624 1.00 0.00 C ATOM 713 O ASP A 53 -0.110 2.017 -21.559 1.00 0.00 O ATOM 714 CB ASP A 53 2.638 0.393 -21.347 1.00 0.00 C ATOM 715 CG ASP A 53 2.154 0.274 -22.779 1.00 0.00 C ATOM 716 OD1 ASP A 53 2.439 1.189 -23.579 1.00 0.00 O ATOM 717 OD2 ASP A 53 1.488 -0.733 -23.099 1.00 0.00 O ATOM 0 H ASP A 53 3.255 0.976 -19.034 1.00 0.00 H new ATOM 0 HA ASP A 53 2.377 2.520 -21.185 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.727 0.439 -21.337 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.352 -0.502 -20.794 1.00 0.00 H new ATOM 722 N ASN A 54 -0.004 1.000 -19.555 1.00 0.00 N ATOM 723 CA ASN A 54 -1.451 0.878 -19.418 1.00 0.00 C ATOM 724 C ASN A 54 -2.106 2.253 -19.315 1.00 0.00 C ATOM 725 O ASN A 54 -1.835 3.030 -18.399 1.00 0.00 O ATOM 726 CB ASN A 54 -1.799 0.042 -18.185 1.00 0.00 C ATOM 727 CG ASN A 54 -3.272 -0.313 -18.124 1.00 0.00 C ATOM 728 OD1 ASN A 54 -3.926 -0.476 -19.154 1.00 0.00 O ATOM 729 ND2 ASN A 54 -3.801 -0.434 -16.912 1.00 0.00 N ATOM 0 H ASN A 54 0.528 0.620 -18.772 1.00 0.00 H new ATOM 0 HA ASN A 54 -1.834 0.378 -20.308 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.207 -0.873 -18.191 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -1.523 0.593 -17.286 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -4.788 -0.671 -16.807 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.221 -0.290 -16.086 1.00 0.00 H new ATOM 736 N PRO A 55 -2.989 2.561 -20.276 1.00 0.00 N ATOM 737 CA PRO A 55 -3.702 3.841 -20.315 1.00 0.00 C ATOM 738 C PRO A 55 -4.728 3.968 -19.195 1.00 0.00 C ATOM 739 O PRO A 55 -5.093 5.074 -18.797 1.00 0.00 O ATOM 740 CB PRO A 55 -4.398 3.818 -21.678 1.00 0.00 C ATOM 741 CG PRO A 55 -4.554 2.372 -22.000 1.00 0.00 C ATOM 742 CD PRO A 55 -3.361 1.683 -21.398 1.00 0.00 C ATOM 0 HA PRO A 55 -3.028 4.687 -20.179 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -5.364 4.321 -21.638 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.804 4.330 -22.435 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -5.482 1.978 -21.586 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -4.593 2.214 -23.078 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -3.608 0.678 -21.057 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -2.548 1.585 -22.118 1.00 0.00 H new ATOM 750 N ASP A 56 -5.190 2.829 -18.691 1.00 0.00 N ATOM 751 CA ASP A 56 -6.174 2.813 -17.615 1.00 0.00 C ATOM 752 C ASP A 56 -5.533 3.199 -16.286 1.00 0.00 C ATOM 753 O ASP A 56 -6.146 3.879 -15.462 1.00 0.00 O ATOM 754 CB ASP A 56 -6.816 1.429 -17.502 1.00 0.00 C ATOM 755 CG ASP A 56 -7.870 1.366 -16.415 1.00 0.00 C ATOM 756 OD1 ASP A 56 -7.501 1.149 -15.242 1.00 0.00 O ATOM 757 OD2 ASP A 56 -9.065 1.535 -16.737 1.00 0.00 O ATOM 0 H ASP A 56 -4.899 1.905 -19.010 1.00 0.00 H new ATOM 0 HA ASP A 56 -6.946 3.545 -17.852 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -7.268 1.162 -18.458 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -6.043 0.689 -17.297 1.00 0.00 H new ATOM 762 N CYS A 57 -4.295 2.760 -16.082 1.00 0.00 N ATOM 763 CA CYS A 57 -3.570 3.057 -14.853 1.00 0.00 C ATOM 764 C CYS A 57 -3.675 4.539 -14.505 1.00 0.00 C ATOM 765 O CYS A 57 -3.287 5.402 -15.292 1.00 0.00 O ATOM 766 CB CYS A 57 -2.100 2.659 -14.994 1.00 0.00 C ATOM 767 SG CYS A 57 -1.297 2.208 -13.422 1.00 0.00 S ATOM 0 H CYS A 57 -3.773 2.197 -16.753 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.020 2.479 -14.046 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.027 1.816 -15.682 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.552 3.487 -15.445 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.365 0.921 -13.253 1.00 0.00 H new ATOM 772 N SER A 58 -4.203 4.827 -13.319 1.00 0.00 N ATOM 773 CA SER A 58 -4.363 6.204 -12.867 1.00 0.00 C ATOM 774 C SER A 58 -3.006 6.851 -12.605 1.00 0.00 C ATOM 775 O SER A 58 -2.747 7.973 -13.041 1.00 0.00 O ATOM 776 CB SER A 58 -5.216 6.250 -11.598 1.00 0.00 C ATOM 777 OG SER A 58 -5.149 7.526 -10.985 1.00 0.00 O ATOM 0 H SER A 58 -4.527 4.125 -12.654 1.00 0.00 H new ATOM 0 HA SER A 58 -4.866 6.763 -13.656 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.252 6.015 -11.843 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.873 5.488 -10.898 1.00 0.00 H new ATOM 0 HG SER A 58 -5.704 7.530 -10.177 1.00 0.00 H new ATOM 783 N ILE A 59 -2.144 6.135 -11.891 1.00 0.00 N ATOM 784 CA ILE A 59 -0.814 6.638 -11.572 1.00 0.00 C ATOM 785 C ILE A 59 0.064 6.701 -12.818 1.00 0.00 C ATOM 786 O ILE A 59 0.587 7.758 -13.167 1.00 0.00 O ATOM 787 CB ILE A 59 -0.120 5.762 -10.513 1.00 0.00 C ATOM 788 CG1 ILE A 59 -1.020 5.597 -9.286 1.00 0.00 C ATOM 789 CG2 ILE A 59 1.218 6.369 -10.117 1.00 0.00 C ATOM 790 CD1 ILE A 59 -0.559 4.511 -8.340 1.00 0.00 C ATOM 0 H ILE A 59 -2.343 5.205 -11.523 1.00 0.00 H new ATOM 0 HA ILE A 59 -0.945 7.643 -11.171 1.00 0.00 H new ATOM 0 HB ILE A 59 0.063 4.777 -10.942 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -1.062 6.543 -8.747 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -2.034 5.373 -9.617 1.00 0.00 H new ATOM 0 HG21 ILE A 59 1.696 5.738 -9.368 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.860 6.439 -10.995 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.058 7.365 -9.704 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.244 4.451 -7.494 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -0.544 3.555 -8.863 1.00 0.00 H new ATOM 0 HD13 ILE A 59 0.443 4.744 -7.980 1.00 0.00 H new ATOM 802 N GLU A 60 0.218 5.561 -13.485 1.00 0.00 N ATOM 803 CA GLU A 60 1.031 5.487 -14.692 1.00 0.00 C ATOM 804 C GLU A 60 2.239 6.414 -14.592 1.00 0.00 C ATOM 805 O GLU A 60 2.610 7.075 -15.562 1.00 0.00 O ATOM 806 CB GLU A 60 0.195 5.853 -15.920 1.00 0.00 C ATOM 807 CG GLU A 60 -0.284 7.296 -15.923 1.00 0.00 C ATOM 808 CD GLU A 60 -1.363 7.551 -16.957 1.00 0.00 C ATOM 809 OE1 GLU A 60 -1.076 7.404 -18.163 1.00 0.00 O ATOM 810 OE2 GLU A 60 -2.495 7.897 -16.559 1.00 0.00 O ATOM 0 H GLU A 60 -0.210 4.677 -13.209 1.00 0.00 H new ATOM 0 HA GLU A 60 1.388 4.462 -14.796 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.786 5.673 -16.818 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.670 5.192 -15.970 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -0.666 7.550 -14.934 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.562 7.955 -16.116 1.00 0.00 H new ATOM 817 N TRP A 61 2.849 6.455 -13.413 1.00 0.00 N ATOM 818 CA TRP A 61 4.015 7.301 -13.185 1.00 0.00 C ATOM 819 C TRP A 61 4.752 6.881 -11.918 1.00 0.00 C ATOM 820 O TRP A 61 4.203 6.946 -10.818 1.00 0.00 O ATOM 821 CB TRP A 61 3.595 8.768 -13.082 1.00 0.00 C ATOM 822 CG TRP A 61 3.347 9.409 -14.414 1.00 0.00 C ATOM 823 CD1 TRP A 61 2.141 9.791 -14.929 1.00 0.00 C ATOM 824 CD2 TRP A 61 4.330 9.742 -15.401 1.00 0.00 C ATOM 825 NE1 TRP A 61 2.315 10.340 -16.176 1.00 0.00 N ATOM 826 CE2 TRP A 61 3.648 10.323 -16.488 1.00 0.00 C ATOM 827 CE3 TRP A 61 5.719 9.607 -15.471 1.00 0.00 C ATOM 828 CZ2 TRP A 61 4.310 10.766 -17.630 1.00 0.00 C ATOM 829 CZ3 TRP A 61 6.374 10.047 -16.606 1.00 0.00 C ATOM 830 CH2 TRP A 61 5.670 10.622 -17.672 1.00 0.00 C ATOM 0 H TRP A 61 2.556 5.913 -12.600 1.00 0.00 H new ATOM 0 HA TRP A 61 4.690 7.183 -14.033 1.00 0.00 H new ATOM 0 HB2 TRP A 61 2.690 8.838 -12.479 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.371 9.325 -12.558 1.00 0.00 H new ATOM 0 HD1 TRP A 61 1.190 9.678 -14.429 1.00 0.00 H new ATOM 0 HE1 TRP A 61 1.571 10.702 -16.773 1.00 0.00 H new ATOM 0 HE3 TRP A 61 6.271 9.167 -14.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.769 11.208 -18.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 7.447 9.946 -16.672 1.00 0.00 H new ATOM 0 HH2 TRP A 61 6.211 10.958 -18.544 1.00 0.00 H new ATOM 841 N PHE A 62 5.999 6.451 -12.079 1.00 0.00 N ATOM 842 CA PHE A 62 6.812 6.019 -10.948 1.00 0.00 C ATOM 843 C PHE A 62 8.290 6.303 -11.200 1.00 0.00 C ATOM 844 O PHE A 62 8.666 6.799 -12.263 1.00 0.00 O ATOM 845 CB PHE A 62 6.605 4.526 -10.684 1.00 0.00 C ATOM 846 CG PHE A 62 5.173 4.089 -10.807 1.00 0.00 C ATOM 847 CD1 PHE A 62 4.297 4.233 -9.743 1.00 0.00 C ATOM 848 CD2 PHE A 62 4.703 3.534 -11.986 1.00 0.00 C ATOM 849 CE1 PHE A 62 2.980 3.830 -9.853 1.00 0.00 C ATOM 850 CE2 PHE A 62 3.387 3.129 -12.102 1.00 0.00 C ATOM 851 CZ PHE A 62 2.524 3.279 -11.034 1.00 0.00 C ATOM 0 H PHE A 62 6.469 6.392 -12.982 1.00 0.00 H new ATOM 0 HA PHE A 62 6.497 6.583 -10.070 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.213 3.953 -11.385 1.00 0.00 H new ATOM 0 HB3 PHE A 62 6.964 4.289 -9.683 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.648 4.665 -8.817 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.373 3.416 -12.825 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.308 3.946 -9.016 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.034 2.696 -13.026 1.00 0.00 H new ATOM 0 HZ PHE A 62 1.494 2.966 -11.123 1.00 0.00 H new ATOM 861 N HIS A 63 9.124 5.985 -10.215 1.00 0.00 N ATOM 862 CA HIS A 63 10.561 6.205 -10.329 1.00 0.00 C ATOM 863 C HIS A 63 11.284 4.906 -10.673 1.00 0.00 C ATOM 864 O HIS A 63 10.653 3.870 -10.887 1.00 0.00 O ATOM 865 CB HIS A 63 11.115 6.781 -9.026 1.00 0.00 C ATOM 866 CG HIS A 63 10.428 8.037 -8.586 1.00 0.00 C ATOM 867 ND1 HIS A 63 9.746 8.143 -7.393 1.00 0.00 N ATOM 868 CD2 HIS A 63 10.322 9.245 -9.187 1.00 0.00 C ATOM 869 CE1 HIS A 63 9.248 9.361 -7.279 1.00 0.00 C ATOM 870 NE2 HIS A 63 9.584 10.050 -8.355 1.00 0.00 N ATOM 0 H HIS A 63 8.829 5.574 -9.329 1.00 0.00 H new ATOM 0 HA HIS A 63 10.731 6.919 -11.135 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.023 6.032 -8.239 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.179 6.983 -9.151 1.00 0.00 H new ATOM 0 HD1 HIS A 63 9.642 7.397 -6.705 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.740 9.524 -10.143 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.666 9.731 -6.448 1.00 0.00 H new ATOM 878 N PHE A 64 12.610 4.968 -10.725 1.00 0.00 N ATOM 879 CA PHE A 64 13.419 3.798 -11.045 1.00 0.00 C ATOM 880 C PHE A 64 13.885 3.095 -9.773 1.00 0.00 C ATOM 881 O PHE A 64 13.968 1.868 -9.724 1.00 0.00 O ATOM 882 CB PHE A 64 14.628 4.202 -11.891 1.00 0.00 C ATOM 883 CG PHE A 64 14.261 4.935 -13.149 1.00 0.00 C ATOM 884 CD1 PHE A 64 12.939 5.026 -13.553 1.00 0.00 C ATOM 885 CD2 PHE A 64 15.239 5.532 -13.929 1.00 0.00 C ATOM 886 CE1 PHE A 64 12.598 5.699 -14.711 1.00 0.00 C ATOM 887 CE2 PHE A 64 14.904 6.207 -15.088 1.00 0.00 C ATOM 888 CZ PHE A 64 13.582 6.290 -15.480 1.00 0.00 C ATOM 0 H PHE A 64 13.148 5.817 -10.549 1.00 0.00 H new ATOM 0 HA PHE A 64 12.801 3.105 -11.616 1.00 0.00 H new ATOM 0 HB2 PHE A 64 15.286 4.831 -11.292 1.00 0.00 H new ATOM 0 HB3 PHE A 64 15.193 3.308 -12.153 1.00 0.00 H new ATOM 0 HD1 PHE A 64 12.166 4.566 -12.956 1.00 0.00 H new ATOM 0 HD2 PHE A 64 16.274 5.469 -13.628 1.00 0.00 H new ATOM 0 HE1 PHE A 64 11.563 5.763 -15.014 1.00 0.00 H new ATOM 0 HE2 PHE A 64 15.675 6.669 -15.686 1.00 0.00 H new ATOM 0 HZ PHE A 64 13.318 6.816 -16.386 1.00 0.00 H new ATOM 898 N ALA A 65 14.190 3.883 -8.747 1.00 0.00 N ATOM 899 CA ALA A 65 14.647 3.337 -7.475 1.00 0.00 C ATOM 900 C ALA A 65 13.475 2.823 -6.646 1.00 0.00 C ATOM 901 O ALA A 65 13.612 2.571 -5.448 1.00 0.00 O ATOM 902 CB ALA A 65 15.424 4.390 -6.698 1.00 0.00 C ATOM 0 H ALA A 65 14.129 4.901 -8.772 1.00 0.00 H new ATOM 0 HA ALA A 65 15.307 2.495 -7.685 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.759 3.969 -5.750 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.289 4.707 -7.280 1.00 0.00 H new ATOM 0 HB3 ALA A 65 14.781 5.249 -6.506 1.00 0.00 H new ATOM 908 N CYS A 66 12.323 2.670 -7.289 1.00 0.00 N ATOM 909 CA CYS A 66 11.126 2.187 -6.611 1.00 0.00 C ATOM 910 C CYS A 66 10.601 0.917 -7.274 1.00 0.00 C ATOM 911 O CYS A 66 9.880 0.133 -6.656 1.00 0.00 O ATOM 912 CB CYS A 66 10.041 3.265 -6.618 1.00 0.00 C ATOM 913 SG CYS A 66 10.381 4.670 -5.509 1.00 0.00 S ATOM 0 H CYS A 66 12.193 2.874 -8.280 1.00 0.00 H new ATOM 0 HA CYS A 66 11.391 1.955 -5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 66 9.922 3.639 -7.635 1.00 0.00 H new ATOM 0 HB3 CYS A 66 9.092 2.812 -6.332 1.00 0.00 H new ATOM 0 HG CYS A 66 9.300 5.377 -5.361 1.00 0.00 H new ATOM 918 N VAL A 67 10.967 0.720 -8.537 1.00 0.00 N ATOM 919 CA VAL A 67 10.534 -0.455 -9.284 1.00 0.00 C ATOM 920 C VAL A 67 11.700 -1.088 -10.036 1.00 0.00 C ATOM 921 O VAL A 67 11.502 -1.878 -10.958 1.00 0.00 O ATOM 922 CB VAL A 67 9.421 -0.102 -10.288 1.00 0.00 C ATOM 923 CG1 VAL A 67 8.181 0.393 -9.559 1.00 0.00 C ATOM 924 CG2 VAL A 67 9.913 0.935 -11.286 1.00 0.00 C ATOM 0 H VAL A 67 11.562 1.359 -9.064 1.00 0.00 H new ATOM 0 HA VAL A 67 10.145 -1.168 -8.557 1.00 0.00 H new ATOM 0 HB VAL A 67 9.153 -1.004 -10.839 1.00 0.00 H new ATOM 0 HG11 VAL A 67 7.406 0.638 -10.285 1.00 0.00 H new ATOM 0 HG12 VAL A 67 7.818 -0.386 -8.889 1.00 0.00 H new ATOM 0 HG13 VAL A 67 8.430 1.283 -8.980 1.00 0.00 H new ATOM 0 HG21 VAL A 67 9.114 1.173 -11.988 1.00 0.00 H new ATOM 0 HG22 VAL A 67 10.210 1.839 -10.755 1.00 0.00 H new ATOM 0 HG23 VAL A 67 10.769 0.537 -11.832 1.00 0.00 H new ATOM 934 N GLY A 68 12.917 -0.735 -9.635 1.00 0.00 N ATOM 935 CA GLY A 68 14.098 -1.278 -10.281 1.00 0.00 C ATOM 936 C GLY A 68 14.087 -1.065 -11.782 1.00 0.00 C ATOM 937 O GLY A 68 13.750 -1.973 -12.543 1.00 0.00 O ATOM 0 H GLY A 68 13.107 -0.083 -8.874 1.00 0.00 H new ATOM 0 HA2 GLY A 68 14.987 -0.811 -9.857 1.00 0.00 H new ATOM 0 HA3 GLY A 68 14.166 -2.345 -10.069 1.00 0.00 H new ATOM 941 N LEU A 69 14.454 0.137 -12.210 1.00 0.00 N ATOM 942 CA LEU A 69 14.484 0.468 -13.630 1.00 0.00 C ATOM 943 C LEU A 69 15.767 1.211 -13.990 1.00 0.00 C ATOM 944 O LEU A 69 15.765 2.431 -14.158 1.00 0.00 O ATOM 945 CB LEU A 69 13.268 1.318 -14.002 1.00 0.00 C ATOM 946 CG LEU A 69 12.013 0.548 -14.415 1.00 0.00 C ATOM 947 CD1 LEU A 69 10.794 1.457 -14.379 1.00 0.00 C ATOM 948 CD2 LEU A 69 12.189 -0.056 -15.801 1.00 0.00 C ATOM 0 H LEU A 69 14.735 0.899 -11.594 1.00 0.00 H new ATOM 0 HA LEU A 69 14.455 -0.464 -14.195 1.00 0.00 H new ATOM 0 HB2 LEU A 69 13.018 1.951 -13.151 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.549 1.981 -14.820 1.00 0.00 H new ATOM 0 HG LEU A 69 11.858 -0.264 -13.704 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.910 0.892 -14.676 1.00 0.00 H new ATOM 0 HD12 LEU A 69 10.657 1.841 -13.368 1.00 0.00 H new ATOM 0 HD13 LEU A 69 10.941 2.290 -15.067 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.286 -0.600 -16.078 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.370 0.739 -16.524 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.037 -0.740 -15.795 1.00 0.00 H new ATOM 960 N THR A 70 16.862 0.467 -14.108 1.00 0.00 N ATOM 961 CA THR A 70 18.152 1.055 -14.449 1.00 0.00 C ATOM 962 C THR A 70 17.978 2.307 -15.300 1.00 0.00 C ATOM 963 O THR A 70 18.508 3.370 -14.976 1.00 0.00 O ATOM 964 CB THR A 70 19.043 0.052 -15.207 1.00 0.00 C ATOM 965 OG1 THR A 70 19.297 -1.094 -14.387 1.00 0.00 O ATOM 966 CG2 THR A 70 20.361 0.697 -15.609 1.00 0.00 C ATOM 0 H THR A 70 16.882 -0.544 -13.973 1.00 0.00 H new ATOM 0 HA THR A 70 18.636 1.323 -13.510 1.00 0.00 H new ATOM 0 HB THR A 70 18.518 -0.258 -16.110 1.00 0.00 H new ATOM 0 HG1 THR A 70 19.862 -1.728 -14.876 1.00 0.00 H new ATOM 0 HG21 THR A 70 20.974 -0.030 -16.143 1.00 0.00 H new ATOM 0 HG22 THR A 70 20.165 1.552 -16.256 1.00 0.00 H new ATOM 0 HG23 THR A 70 20.890 1.031 -14.716 1.00 0.00 H new ATOM 974 N THR A 71 17.230 2.176 -16.392 1.00 0.00 N ATOM 975 CA THR A 71 16.987 3.297 -17.290 1.00 0.00 C ATOM 976 C THR A 71 15.549 3.293 -17.797 1.00 0.00 C ATOM 977 O THR A 71 14.770 2.395 -17.479 1.00 0.00 O ATOM 978 CB THR A 71 17.944 3.269 -18.497 1.00 0.00 C ATOM 979 OG1 THR A 71 17.800 4.469 -19.265 1.00 0.00 O ATOM 980 CG2 THR A 71 17.669 2.060 -19.378 1.00 0.00 C ATOM 0 H THR A 71 16.782 1.304 -16.675 1.00 0.00 H new ATOM 0 HA THR A 71 17.165 4.206 -16.715 1.00 0.00 H new ATOM 0 HB THR A 71 18.965 3.200 -18.121 1.00 0.00 H new ATOM 0 HG1 THR A 71 18.413 4.444 -20.029 1.00 0.00 H new ATOM 0 HG21 THR A 71 18.357 2.062 -20.223 1.00 0.00 H new ATOM 0 HG22 THR A 71 17.809 1.148 -18.798 1.00 0.00 H new ATOM 0 HG23 THR A 71 16.643 2.103 -19.745 1.00 0.00 H new ATOM 988 N LYS A 72 15.203 4.303 -18.588 1.00 0.00 N ATOM 989 CA LYS A 72 13.858 4.416 -19.142 1.00 0.00 C ATOM 990 C LYS A 72 13.702 3.533 -20.375 1.00 0.00 C ATOM 991 O LYS A 72 14.314 3.767 -21.418 1.00 0.00 O ATOM 992 CB LYS A 72 13.554 5.872 -19.502 1.00 0.00 C ATOM 993 CG LYS A 72 12.076 6.148 -19.719 1.00 0.00 C ATOM 994 CD LYS A 72 11.815 7.624 -19.969 1.00 0.00 C ATOM 995 CE LYS A 72 10.357 7.882 -20.316 1.00 0.00 C ATOM 996 NZ LYS A 72 10.083 9.331 -20.519 1.00 0.00 N ATOM 0 H LYS A 72 15.835 5.056 -18.860 1.00 0.00 H new ATOM 0 HA LYS A 72 13.150 4.080 -18.384 1.00 0.00 H new ATOM 0 HB2 LYS A 72 13.923 6.519 -18.706 1.00 0.00 H new ATOM 0 HB3 LYS A 72 14.101 6.136 -20.407 1.00 0.00 H new ATOM 0 HG2 LYS A 72 11.717 5.565 -20.567 1.00 0.00 H new ATOM 0 HG3 LYS A 72 11.512 5.821 -18.846 1.00 0.00 H new ATOM 0 HD2 LYS A 72 12.086 8.198 -19.083 1.00 0.00 H new ATOM 0 HD3 LYS A 72 12.451 7.974 -20.782 1.00 0.00 H new ATOM 0 HE2 LYS A 72 10.097 7.333 -21.221 1.00 0.00 H new ATOM 0 HE3 LYS A 72 9.721 7.501 -19.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.079 9.465 -20.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 10.307 9.852 -19.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 10.671 9.690 -21.298 1.00 0.00 H new ATOM 1010 N PRO A 73 12.862 2.493 -20.257 1.00 0.00 N ATOM 1011 CA PRO A 73 12.605 1.555 -21.354 1.00 0.00 C ATOM 1012 C PRO A 73 11.811 2.194 -22.488 1.00 0.00 C ATOM 1013 O PRO A 73 11.817 1.702 -23.617 1.00 0.00 O ATOM 1014 CB PRO A 73 11.787 0.446 -20.687 1.00 0.00 C ATOM 1015 CG PRO A 73 11.134 1.105 -19.522 1.00 0.00 C ATOM 1016 CD PRO A 73 12.100 2.154 -19.044 1.00 0.00 C ATOM 0 HA PRO A 73 13.528 1.204 -21.816 1.00 0.00 H new ATOM 0 HB2 PRO A 73 11.048 0.032 -21.373 1.00 0.00 H new ATOM 0 HB3 PRO A 73 12.424 -0.379 -20.369 1.00 0.00 H new ATOM 0 HG2 PRO A 73 10.183 1.553 -19.810 1.00 0.00 H new ATOM 0 HG3 PRO A 73 10.921 0.383 -18.734 1.00 0.00 H new ATOM 0 HD2 PRO A 73 11.582 3.023 -18.639 1.00 0.00 H new ATOM 0 HD3 PRO A 73 12.749 1.773 -18.255 1.00 0.00 H new ATOM 1024 N ARG A 74 11.128 3.292 -22.182 1.00 0.00 N ATOM 1025 CA ARG A 74 10.329 3.998 -23.176 1.00 0.00 C ATOM 1026 C ARG A 74 9.741 3.023 -24.192 1.00 0.00 C ATOM 1027 O ARG A 74 9.714 3.300 -25.390 1.00 0.00 O ATOM 1028 CB ARG A 74 11.179 5.048 -23.894 1.00 0.00 C ATOM 1029 CG ARG A 74 12.371 4.464 -24.634 1.00 0.00 C ATOM 1030 CD ARG A 74 12.860 5.400 -25.728 1.00 0.00 C ATOM 1031 NE ARG A 74 14.247 5.131 -26.099 1.00 0.00 N ATOM 1032 CZ ARG A 74 14.605 4.207 -26.984 1.00 0.00 C ATOM 1033 NH1 ARG A 74 13.684 3.468 -27.586 1.00 0.00 N ATOM 1034 NH2 ARG A 74 15.888 4.021 -27.268 1.00 0.00 N ATOM 0 H ARG A 74 11.112 3.712 -21.253 1.00 0.00 H new ATOM 0 HA ARG A 74 9.509 4.497 -22.659 1.00 0.00 H new ATOM 0 HB2 ARG A 74 10.551 5.589 -24.603 1.00 0.00 H new ATOM 0 HB3 ARG A 74 11.536 5.775 -23.165 1.00 0.00 H new ATOM 0 HG2 ARG A 74 13.180 4.272 -23.929 1.00 0.00 H new ATOM 0 HG3 ARG A 74 12.095 3.504 -25.071 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.223 5.295 -26.606 1.00 0.00 H new ATOM 0 HD3 ARG A 74 12.769 6.432 -25.390 1.00 0.00 H new ATOM 0 HE ARG A 74 14.981 5.683 -25.654 1.00 0.00 H new ATOM 0 HH11 ARG A 74 12.697 3.608 -27.370 1.00 0.00 H new ATOM 0 HH12 ARG A 74 13.962 2.760 -28.265 1.00 0.00 H new ATOM 0 HH21 ARG A 74 16.600 4.588 -26.807 1.00 0.00 H new ATOM 0 HH22 ARG A 74 16.162 3.311 -27.948 1.00 0.00 H new ATOM 1048 N GLY A 75 9.271 1.879 -23.703 1.00 0.00 N ATOM 1049 CA GLY A 75 8.691 0.880 -24.582 1.00 0.00 C ATOM 1050 C GLY A 75 7.410 0.291 -24.024 1.00 0.00 C ATOM 1051 O GLY A 75 6.360 0.933 -24.050 1.00 0.00 O ATOM 0 H GLY A 75 9.282 1.626 -22.715 1.00 0.00 H new ATOM 0 HA2 GLY A 75 8.487 1.330 -25.554 1.00 0.00 H new ATOM 0 HA3 GLY A 75 9.414 0.081 -24.746 1.00 0.00 H new ATOM 1055 N LYS A 76 7.495 -0.935 -23.519 1.00 0.00 N ATOM 1056 CA LYS A 76 6.335 -1.612 -22.953 1.00 0.00 C ATOM 1057 C LYS A 76 6.602 -2.037 -21.513 1.00 0.00 C ATOM 1058 O LYS A 76 6.752 -3.224 -21.224 1.00 0.00 O ATOM 1059 CB LYS A 76 5.970 -2.835 -23.797 1.00 0.00 C ATOM 1060 CG LYS A 76 5.190 -2.495 -25.056 1.00 0.00 C ATOM 1061 CD LYS A 76 3.695 -2.440 -24.788 1.00 0.00 C ATOM 1062 CE LYS A 76 3.110 -3.833 -24.607 1.00 0.00 C ATOM 1063 NZ LYS A 76 2.970 -4.549 -25.905 1.00 0.00 N ATOM 0 H LYS A 76 8.356 -1.480 -23.490 1.00 0.00 H new ATOM 0 HA LYS A 76 5.499 -0.912 -22.958 1.00 0.00 H new ATOM 0 HB2 LYS A 76 6.884 -3.359 -24.076 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.381 -3.523 -23.190 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.526 -1.534 -25.445 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.396 -3.240 -25.825 1.00 0.00 H new ATOM 0 HD2 LYS A 76 3.506 -1.846 -23.894 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.194 -1.938 -25.616 1.00 0.00 H new ATOM 0 HE2 LYS A 76 3.749 -4.412 -23.940 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.134 -3.758 -24.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 2.461 -5.443 -25.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.438 -3.956 -26.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 3.913 -4.749 -26.295 1.00 0.00 H new ATOM 1077 N TRP A 77 6.659 -1.061 -20.614 1.00 0.00 N ATOM 1078 CA TRP A 77 6.907 -1.335 -19.203 1.00 0.00 C ATOM 1079 C TRP A 77 5.637 -1.144 -18.380 1.00 0.00 C ATOM 1080 O TRP A 77 5.094 -0.041 -18.306 1.00 0.00 O ATOM 1081 CB TRP A 77 8.015 -0.424 -18.672 1.00 0.00 C ATOM 1082 CG TRP A 77 8.393 -0.714 -17.251 1.00 0.00 C ATOM 1083 CD1 TRP A 77 9.399 -1.531 -16.821 1.00 0.00 C ATOM 1084 CD2 TRP A 77 7.767 -0.191 -16.074 1.00 0.00 C ATOM 1085 NE1 TRP A 77 9.437 -1.547 -15.448 1.00 0.00 N ATOM 1086 CE2 TRP A 77 8.447 -0.732 -14.966 1.00 0.00 C ATOM 1087 CE3 TRP A 77 6.701 0.684 -15.849 1.00 0.00 C ATOM 1088 CZ2 TRP A 77 8.093 -0.427 -13.654 1.00 0.00 C ATOM 1089 CZ3 TRP A 77 6.350 0.985 -14.547 1.00 0.00 C ATOM 1090 CH2 TRP A 77 7.045 0.432 -13.463 1.00 0.00 C ATOM 0 H TRP A 77 6.537 -0.073 -20.837 1.00 0.00 H new ATOM 0 HA TRP A 77 7.225 -2.374 -19.111 1.00 0.00 H new ATOM 0 HB2 TRP A 77 8.897 -0.530 -19.304 1.00 0.00 H new ATOM 0 HB3 TRP A 77 7.691 0.614 -18.750 1.00 0.00 H new ATOM 0 HD1 TRP A 77 10.067 -2.083 -17.466 1.00 0.00 H new ATOM 0 HE1 TRP A 77 10.096 -2.079 -14.879 1.00 0.00 H new ATOM 0 HE3 TRP A 77 6.161 1.117 -16.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 8.627 -0.853 -12.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 5.526 1.658 -14.361 1.00 0.00 H new ATOM 0 HH2 TRP A 77 6.748 0.689 -12.457 1.00 0.00 H new ATOM 1101 N PHE A 78 5.169 -2.224 -17.764 1.00 0.00 N ATOM 1102 CA PHE A 78 3.962 -2.175 -16.947 1.00 0.00 C ATOM 1103 C PHE A 78 4.310 -2.180 -15.461 1.00 0.00 C ATOM 1104 O PHE A 78 5.142 -2.967 -15.010 1.00 0.00 O ATOM 1105 CB PHE A 78 3.051 -3.360 -17.273 1.00 0.00 C ATOM 1106 CG PHE A 78 2.141 -3.114 -18.442 1.00 0.00 C ATOM 1107 CD1 PHE A 78 2.654 -3.007 -19.725 1.00 0.00 C ATOM 1108 CD2 PHE A 78 0.774 -2.988 -18.259 1.00 0.00 C ATOM 1109 CE1 PHE A 78 1.820 -2.781 -20.804 1.00 0.00 C ATOM 1110 CE2 PHE A 78 -0.065 -2.762 -19.333 1.00 0.00 C ATOM 1111 CZ PHE A 78 0.459 -2.657 -20.607 1.00 0.00 C ATOM 0 H PHE A 78 5.607 -3.144 -17.815 1.00 0.00 H new ATOM 0 HA PHE A 78 3.436 -1.248 -17.176 1.00 0.00 H new ATOM 0 HB2 PHE A 78 3.667 -4.235 -17.480 1.00 0.00 H new ATOM 0 HB3 PHE A 78 2.447 -3.596 -16.396 1.00 0.00 H new ATOM 0 HD1 PHE A 78 3.718 -3.101 -19.884 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.359 -3.067 -17.265 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.232 -2.702 -21.799 1.00 0.00 H new ATOM 0 HE2 PHE A 78 -1.129 -2.667 -19.177 1.00 0.00 H new ATOM 0 HZ PHE A 78 -0.195 -2.478 -21.448 1.00 0.00 H new ATOM 1121 N CYS A 79 3.668 -1.295 -14.706 1.00 0.00 N ATOM 1122 CA CYS A 79 3.909 -1.195 -13.272 1.00 0.00 C ATOM 1123 C CYS A 79 3.720 -2.549 -12.593 1.00 0.00 C ATOM 1124 O CYS A 79 2.984 -3.413 -13.070 1.00 0.00 O ATOM 1125 CB CYS A 79 2.969 -0.163 -12.646 1.00 0.00 C ATOM 1126 SG CYS A 79 1.247 -0.733 -12.474 1.00 0.00 S ATOM 0 H CYS A 79 2.976 -0.636 -15.064 1.00 0.00 H new ATOM 0 HA CYS A 79 4.940 -0.874 -13.124 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.350 0.110 -11.662 1.00 0.00 H new ATOM 0 HB3 CYS A 79 2.982 0.741 -13.255 1.00 0.00 H new ATOM 0 HG CYS A 79 0.705 -0.838 -13.651 1.00 0.00 H new ATOM 1131 N PRO A 80 4.400 -2.738 -11.452 1.00 0.00 N ATOM 1132 CA PRO A 80 4.323 -3.983 -10.682 1.00 0.00 C ATOM 1133 C PRO A 80 2.963 -4.171 -10.018 1.00 0.00 C ATOM 1134 O PRO A 80 2.766 -5.104 -9.239 1.00 0.00 O ATOM 1135 CB PRO A 80 5.416 -3.814 -9.624 1.00 0.00 C ATOM 1136 CG PRO A 80 5.568 -2.340 -9.469 1.00 0.00 C ATOM 1137 CD PRO A 80 5.295 -1.751 -10.825 1.00 0.00 C ATOM 0 HA PRO A 80 4.454 -4.862 -11.314 1.00 0.00 H new ATOM 0 HB2 PRO A 80 5.132 -4.284 -8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 80 6.350 -4.277 -9.942 1.00 0.00 H new ATOM 0 HG2 PRO A 80 4.870 -1.952 -8.727 1.00 0.00 H new ATOM 0 HG3 PRO A 80 6.571 -2.085 -9.127 1.00 0.00 H new ATOM 0 HD2 PRO A 80 4.823 -0.771 -10.750 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.213 -1.620 -11.398 1.00 0.00 H new ATOM 1145 N ARG A 81 2.028 -3.280 -10.332 1.00 0.00 N ATOM 1146 CA ARG A 81 0.687 -3.348 -9.765 1.00 0.00 C ATOM 1147 C ARG A 81 -0.326 -3.794 -10.816 1.00 0.00 C ATOM 1148 O ARG A 81 -1.397 -4.305 -10.484 1.00 0.00 O ATOM 1149 CB ARG A 81 0.281 -1.988 -9.196 1.00 0.00 C ATOM 1150 CG ARG A 81 0.822 -1.726 -7.800 1.00 0.00 C ATOM 1151 CD ARG A 81 -0.077 -0.777 -7.023 1.00 0.00 C ATOM 1152 NE ARG A 81 0.520 -0.375 -5.752 1.00 0.00 N ATOM 1153 CZ ARG A 81 -0.018 0.530 -4.941 1.00 0.00 C ATOM 1154 NH1 ARG A 81 -1.157 1.123 -5.267 1.00 0.00 N ATOM 1155 NH2 ARG A 81 0.585 0.842 -3.801 1.00 0.00 N ATOM 0 H ARG A 81 2.175 -2.503 -10.976 1.00 0.00 H new ATOM 0 HA ARG A 81 0.697 -4.083 -8.960 1.00 0.00 H new ATOM 0 HB2 ARG A 81 0.633 -1.204 -9.866 1.00 0.00 H new ATOM 0 HB3 ARG A 81 -0.807 -1.923 -9.173 1.00 0.00 H new ATOM 0 HG2 ARG A 81 0.911 -2.669 -7.260 1.00 0.00 H new ATOM 0 HG3 ARG A 81 1.824 -1.304 -7.870 1.00 0.00 H new ATOM 0 HD2 ARG A 81 -0.276 0.109 -7.626 1.00 0.00 H new ATOM 0 HD3 ARG A 81 -1.037 -1.258 -6.836 1.00 0.00 H new ATOM 0 HE ARG A 81 1.398 -0.813 -5.472 1.00 0.00 H new ATOM 0 HH11 ARG A 81 -1.623 0.885 -6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 81 -1.568 1.817 -4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 81 1.462 0.387 -3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 81 0.172 1.537 -3.179 1.00 0.00 H new ATOM 1169 N CYS A 82 0.019 -3.598 -12.084 1.00 0.00 N ATOM 1170 CA CYS A 82 -0.859 -3.978 -13.184 1.00 0.00 C ATOM 1171 C CYS A 82 -0.512 -5.373 -13.699 1.00 0.00 C ATOM 1172 O CYS A 82 -1.395 -6.203 -13.914 1.00 0.00 O ATOM 1173 CB CYS A 82 -0.754 -2.962 -14.322 1.00 0.00 C ATOM 1174 SG CYS A 82 -1.522 -1.351 -13.953 1.00 0.00 S ATOM 0 H CYS A 82 0.902 -3.178 -12.375 1.00 0.00 H new ATOM 0 HA CYS A 82 -1.883 -3.991 -12.811 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.298 -2.805 -14.559 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -1.222 -3.380 -15.213 1.00 0.00 H new ATOM 0 HG CYS A 82 -0.845 -0.751 -13.020 1.00 0.00 H new ATOM 1179 N SER A 83 0.779 -5.622 -13.894 1.00 0.00 N ATOM 1180 CA SER A 83 1.242 -6.913 -14.387 1.00 0.00 C ATOM 1181 C SER A 83 0.558 -8.056 -13.643 1.00 0.00 C ATOM 1182 O SER A 83 -0.129 -8.880 -14.246 1.00 0.00 O ATOM 1183 CB SER A 83 2.760 -7.027 -14.234 1.00 0.00 C ATOM 1184 OG SER A 83 3.245 -8.217 -14.831 1.00 0.00 O ATOM 0 H SER A 83 1.523 -4.946 -13.718 1.00 0.00 H new ATOM 0 HA SER A 83 0.984 -6.984 -15.444 1.00 0.00 H new ATOM 0 HB2 SER A 83 3.241 -6.164 -14.694 1.00 0.00 H new ATOM 0 HB3 SER A 83 3.024 -7.013 -13.177 1.00 0.00 H new ATOM 0 HG SER A 83 4.218 -8.265 -14.721 1.00 0.00 H new