USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 460 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 NoAdj-H: A 34 HIS HD1 : A 34 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 23 MET CE :methyl -157:sc= -1.07 (180deg=-2.03) USER MOD Set 2.1: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -3.43! C(o=-3.4!,f=-7.6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 USER MOD Single : A 10 THR OG1 : rot -130:sc= -0.185 USER MOD Single : A 13 GLN : amide:sc= -0.489 K(o=-0.49,f=-5.5!) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0558) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.239 USER MOD Single : A 35 GLN : amide:sc= -1.54! C(o=-1.5!,f=-6.6!) USER MOD Single : A 38 HIS : no HE2:sc= -1.86! C(o=-1.9!,f=-14!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= -0.0792 X(o=-0.079,f=-0.079) USER MOD Single : A 44 SER OG : rot 180:sc=-0.00476 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ -167:sc=-0.00558 (180deg=-0.113) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.411 4.549 -10.508 1.00 0.00 N ATOM 2 CA GLY A 1 -17.776 3.942 -9.240 1.00 0.00 C ATOM 3 C GLY A 1 -18.042 4.972 -8.160 1.00 0.00 C ATOM 4 O GLY A 1 -17.121 5.415 -7.474 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.239 3.804 -11.213 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.184 5.163 -10.834 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.547 5.115 -10.386 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.665 3.327 -9.378 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.975 3.277 -8.915 1.00 0.00 H new ATOM 8 N SER A 2 -19.306 5.356 -8.010 1.00 0.00 N ATOM 9 CA SER A 2 -19.691 6.345 -7.010 1.00 0.00 C ATOM 10 C SER A 2 -20.803 5.808 -6.115 1.00 0.00 C ATOM 11 O SER A 2 -21.754 6.520 -5.792 1.00 0.00 O ATOM 12 CB SER A 2 -20.146 7.638 -7.689 1.00 0.00 C ATOM 13 OG SER A 2 -19.041 8.360 -8.206 1.00 0.00 O ATOM 0 H SER A 2 -20.081 4.997 -8.568 1.00 0.00 H new ATOM 0 HA SER A 2 -18.820 6.556 -6.390 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.841 7.404 -8.496 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.686 8.258 -6.973 1.00 0.00 H new ATOM 0 HG SER A 2 -19.359 9.181 -8.636 1.00 0.00 H new ATOM 19 N SER A 3 -20.678 4.546 -5.718 1.00 0.00 N ATOM 20 CA SER A 3 -21.674 3.910 -4.864 1.00 0.00 C ATOM 21 C SER A 3 -21.358 4.150 -3.390 1.00 0.00 C ATOM 22 O SER A 3 -22.177 4.692 -2.649 1.00 0.00 O ATOM 23 CB SER A 3 -21.734 2.408 -5.146 1.00 0.00 C ATOM 24 OG SER A 3 -21.909 2.155 -6.529 1.00 0.00 O ATOM 0 H SER A 3 -19.896 3.943 -5.974 1.00 0.00 H new ATOM 0 HA SER A 3 -22.645 4.353 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.816 1.933 -4.800 1.00 0.00 H new ATOM 0 HB3 SER A 3 -22.555 1.962 -4.585 1.00 0.00 H new ATOM 0 HG SER A 3 -21.942 1.188 -6.683 1.00 0.00 H new ATOM 30 N GLY A 4 -20.164 3.742 -2.973 1.00 0.00 N ATOM 31 CA GLY A 4 -19.760 3.921 -1.591 1.00 0.00 C ATOM 32 C GLY A 4 -18.271 3.717 -1.391 1.00 0.00 C ATOM 33 O GLY A 4 -17.486 4.656 -1.518 1.00 0.00 O ATOM 0 H GLY A 4 -19.469 3.291 -3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.034 4.924 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.307 3.219 -0.962 1.00 0.00 H new ATOM 37 N SER A 5 -17.881 2.486 -1.075 1.00 0.00 N ATOM 38 CA SER A 5 -16.477 2.163 -0.851 1.00 0.00 C ATOM 39 C SER A 5 -15.988 1.134 -1.866 1.00 0.00 C ATOM 40 O SER A 5 -16.451 -0.006 -1.883 1.00 0.00 O ATOM 41 CB SER A 5 -16.275 1.631 0.570 1.00 0.00 C ATOM 42 OG SER A 5 -14.915 1.306 0.803 1.00 0.00 O ATOM 0 H SER A 5 -18.518 1.696 -0.968 1.00 0.00 H new ATOM 0 HA SER A 5 -15.895 3.076 -0.976 1.00 0.00 H new ATOM 0 HB2 SER A 5 -16.603 2.379 1.292 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.895 0.748 0.723 1.00 0.00 H new ATOM 0 HG SER A 5 -14.811 0.970 1.718 1.00 0.00 H new ATOM 48 N SER A 6 -15.048 1.546 -2.710 1.00 0.00 N ATOM 49 CA SER A 6 -14.498 0.662 -3.732 1.00 0.00 C ATOM 50 C SER A 6 -13.051 0.298 -3.412 1.00 0.00 C ATOM 51 O SER A 6 -12.433 0.883 -2.524 1.00 0.00 O ATOM 52 CB SER A 6 -14.576 1.327 -5.107 1.00 0.00 C ATOM 53 OG SER A 6 -13.532 2.269 -5.279 1.00 0.00 O ATOM 0 H SER A 6 -14.651 2.486 -2.707 1.00 0.00 H new ATOM 0 HA SER A 6 -15.091 -0.252 -3.745 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.516 0.567 -5.886 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.540 1.823 -5.220 1.00 0.00 H new ATOM 0 HG SER A 6 -13.604 2.678 -6.167 1.00 0.00 H new ATOM 59 N GLY A 7 -12.517 -0.675 -4.144 1.00 0.00 N ATOM 60 CA GLY A 7 -11.148 -1.103 -3.925 1.00 0.00 C ATOM 61 C GLY A 7 -10.595 -1.899 -5.090 1.00 0.00 C ATOM 62 O GLY A 7 -9.898 -2.895 -4.896 1.00 0.00 O ATOM 0 H GLY A 7 -13.009 -1.175 -4.885 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.520 -0.228 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.101 -1.709 -3.020 1.00 0.00 H new ATOM 66 N VAL A 8 -10.908 -1.461 -6.306 1.00 0.00 N ATOM 67 CA VAL A 8 -10.438 -2.140 -7.507 1.00 0.00 C ATOM 68 C VAL A 8 -9.120 -1.548 -7.993 1.00 0.00 C ATOM 69 O VAL A 8 -8.661 -0.525 -7.484 1.00 0.00 O ATOM 70 CB VAL A 8 -11.476 -2.054 -8.642 1.00 0.00 C ATOM 71 CG1 VAL A 8 -11.236 -3.150 -9.669 1.00 0.00 C ATOM 72 CG2 VAL A 8 -12.887 -2.139 -8.081 1.00 0.00 C ATOM 0 H VAL A 8 -11.485 -0.639 -6.485 1.00 0.00 H new ATOM 0 HA VAL A 8 -10.287 -3.186 -7.241 1.00 0.00 H new ATOM 0 HB VAL A 8 -11.365 -1.091 -9.140 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -11.979 -3.073 -10.463 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -10.238 -3.039 -10.093 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -11.319 -4.124 -9.187 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -13.607 -2.077 -8.897 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -13.014 -3.086 -7.557 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -13.053 -1.315 -7.387 1.00 0.00 H new ATOM 82 N CYS A 9 -8.514 -2.198 -8.982 1.00 0.00 N ATOM 83 CA CYS A 9 -7.248 -1.737 -9.538 1.00 0.00 C ATOM 84 C CYS A 9 -7.410 -0.372 -10.201 1.00 0.00 C ATOM 85 O CYS A 9 -8.528 0.089 -10.435 1.00 0.00 O ATOM 86 CB CYS A 9 -6.715 -2.750 -10.553 1.00 0.00 C ATOM 87 SG CYS A 9 -4.947 -2.549 -10.944 1.00 0.00 S ATOM 0 H CYS A 9 -8.880 -3.046 -9.415 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.533 -1.641 -8.721 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.879 -3.756 -10.167 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.292 -2.664 -11.474 1.00 0.00 H new ATOM 92 N THR A 10 -6.286 0.270 -10.502 1.00 0.00 N ATOM 93 CA THR A 10 -6.301 1.582 -11.137 1.00 0.00 C ATOM 94 C THR A 10 -5.722 1.518 -12.546 1.00 0.00 C ATOM 95 O THR A 10 -5.815 2.479 -13.310 1.00 0.00 O ATOM 96 CB THR A 10 -5.508 2.614 -10.314 1.00 0.00 C ATOM 97 OG1 THR A 10 -5.954 2.603 -8.954 1.00 0.00 O ATOM 98 CG2 THR A 10 -5.671 4.010 -10.895 1.00 0.00 C ATOM 0 H THR A 10 -5.353 -0.098 -10.316 1.00 0.00 H new ATOM 0 HA THR A 10 -7.344 1.895 -11.190 1.00 0.00 H new ATOM 0 HB THR A 10 -4.453 2.343 -10.352 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.144 3.520 -8.665 1.00 0.00 H new ATOM 0 HG21 THR A 10 -5.102 4.722 -10.297 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.303 4.022 -11.921 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.725 4.288 -10.884 1.00 0.00 H new ATOM 106 N ILE A 11 -5.125 0.380 -12.884 1.00 0.00 N ATOM 107 CA ILE A 11 -4.532 0.191 -14.202 1.00 0.00 C ATOM 108 C ILE A 11 -5.468 -0.587 -15.119 1.00 0.00 C ATOM 109 O ILE A 11 -5.732 -0.176 -16.249 1.00 0.00 O ATOM 110 CB ILE A 11 -3.185 -0.551 -14.112 1.00 0.00 C ATOM 111 CG1 ILE A 11 -2.209 0.224 -13.225 1.00 0.00 C ATOM 112 CG2 ILE A 11 -2.599 -0.754 -15.502 1.00 0.00 C ATOM 113 CD1 ILE A 11 -2.342 -0.101 -11.753 1.00 0.00 C ATOM 0 H ILE A 11 -5.039 -0.425 -12.263 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.363 1.184 -14.618 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.355 -1.530 -13.663 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.190 0.009 -13.546 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.370 1.292 -13.369 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.647 -1.280 -15.422 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.290 -1.343 -16.105 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.440 0.215 -15.975 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.620 0.485 -11.184 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.350 0.141 -11.417 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.152 -1.163 -11.596 1.00 0.00 H new ATOM 125 N CYS A 12 -5.969 -1.714 -14.625 1.00 0.00 N ATOM 126 CA CYS A 12 -6.878 -2.552 -15.399 1.00 0.00 C ATOM 127 C CYS A 12 -8.289 -2.503 -14.820 1.00 0.00 C ATOM 128 O CYS A 12 -9.244 -2.958 -15.448 1.00 0.00 O ATOM 129 CB CYS A 12 -6.376 -3.996 -15.426 1.00 0.00 C ATOM 130 SG CYS A 12 -6.269 -4.777 -13.784 1.00 0.00 S ATOM 0 H CYS A 12 -5.761 -2.069 -13.692 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.909 -2.166 -16.418 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.040 -4.588 -16.056 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.391 -4.018 -15.892 1.00 0.00 H new ATOM 135 N GLN A 13 -8.411 -1.947 -13.619 1.00 0.00 N ATOM 136 CA GLN A 13 -9.704 -1.839 -12.955 1.00 0.00 C ATOM 137 C GLN A 13 -10.322 -3.216 -12.739 1.00 0.00 C ATOM 138 O GLN A 13 -11.495 -3.434 -13.038 1.00 0.00 O ATOM 139 CB GLN A 13 -10.652 -0.965 -13.778 1.00 0.00 C ATOM 140 CG GLN A 13 -10.389 0.525 -13.631 1.00 0.00 C ATOM 141 CD GLN A 13 -9.373 1.040 -14.631 1.00 0.00 C ATOM 142 OE1 GLN A 13 -8.861 0.284 -15.457 1.00 0.00 O ATOM 143 NE2 GLN A 13 -9.077 2.332 -14.563 1.00 0.00 N ATOM 0 H GLN A 13 -7.630 -1.564 -13.086 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.546 -1.375 -11.981 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -10.564 -1.239 -14.829 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -11.679 -1.175 -13.478 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.325 1.069 -13.757 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.035 0.730 -12.621 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.526 2.922 -13.862 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -8.401 2.735 -15.212 1.00 0.00 H new ATOM 152 N GLU A 14 -9.523 -4.142 -12.217 1.00 0.00 N ATOM 153 CA GLU A 14 -9.993 -5.499 -11.962 1.00 0.00 C ATOM 154 C GLU A 14 -9.956 -5.817 -10.470 1.00 0.00 C ATOM 155 O GLU A 14 -8.944 -5.600 -9.804 1.00 0.00 O ATOM 156 CB GLU A 14 -9.139 -6.510 -12.731 1.00 0.00 C ATOM 157 CG GLU A 14 -9.493 -6.608 -14.206 1.00 0.00 C ATOM 158 CD GLU A 14 -10.919 -7.070 -14.434 1.00 0.00 C ATOM 159 OE1 GLU A 14 -11.513 -7.647 -13.500 1.00 0.00 O ATOM 160 OE2 GLU A 14 -11.440 -6.854 -15.549 1.00 0.00 O ATOM 0 H GLU A 14 -8.549 -3.978 -11.963 1.00 0.00 H new ATOM 0 HA GLU A 14 -11.025 -5.569 -12.305 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.089 -6.233 -12.635 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -9.253 -7.492 -12.273 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.351 -5.635 -14.675 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -8.808 -7.301 -14.695 1.00 0.00 H new ATOM 167 N GLU A 15 -11.067 -6.331 -9.953 1.00 0.00 N ATOM 168 CA GLU A 15 -11.162 -6.677 -8.540 1.00 0.00 C ATOM 169 C GLU A 15 -10.416 -7.975 -8.246 1.00 0.00 C ATOM 170 O GLU A 15 -9.924 -8.183 -7.136 1.00 0.00 O ATOM 171 CB GLU A 15 -12.628 -6.813 -8.123 1.00 0.00 C ATOM 172 CG GLU A 15 -13.287 -5.490 -7.772 1.00 0.00 C ATOM 173 CD GLU A 15 -14.564 -5.668 -6.973 1.00 0.00 C ATOM 174 OE1 GLU A 15 -14.568 -6.496 -6.039 1.00 0.00 O ATOM 175 OE2 GLU A 15 -15.558 -4.979 -7.283 1.00 0.00 O ATOM 0 H GLU A 15 -11.913 -6.517 -10.491 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.701 -5.875 -7.964 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.185 -7.283 -8.933 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.692 -7.480 -7.263 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -12.587 -4.880 -7.200 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -13.510 -4.945 -8.689 1.00 0.00 H new ATOM 182 N TYR A 16 -10.336 -8.844 -9.247 1.00 0.00 N ATOM 183 CA TYR A 16 -9.652 -10.123 -9.096 1.00 0.00 C ATOM 184 C TYR A 16 -8.215 -9.920 -8.625 1.00 0.00 C ATOM 185 O TYR A 16 -7.467 -9.129 -9.199 1.00 0.00 O ATOM 186 CB TYR A 16 -9.663 -10.890 -10.419 1.00 0.00 C ATOM 187 CG TYR A 16 -8.441 -10.642 -11.273 1.00 0.00 C ATOM 188 CD1 TYR A 16 -7.201 -11.158 -10.913 1.00 0.00 C ATOM 189 CD2 TYR A 16 -8.524 -9.892 -12.439 1.00 0.00 C ATOM 190 CE1 TYR A 16 -6.082 -10.933 -11.691 1.00 0.00 C ATOM 191 CE2 TYR A 16 -7.410 -9.663 -13.223 1.00 0.00 C ATOM 192 CZ TYR A 16 -6.191 -10.186 -12.845 1.00 0.00 C ATOM 193 OH TYR A 16 -5.079 -9.959 -13.622 1.00 0.00 O ATOM 0 H TYR A 16 -10.736 -8.686 -10.172 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.184 -10.704 -8.342 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.739 -11.957 -10.210 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.553 -10.611 -10.983 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.111 -11.744 -10.010 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -9.477 -9.480 -12.738 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.126 -11.340 -11.397 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.493 -9.078 -14.127 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.328 -9.416 -14.399 1.00 0.00 H new ATOM 203 N SER A 17 -7.836 -10.642 -7.575 1.00 0.00 N ATOM 204 CA SER A 17 -6.490 -10.541 -7.023 1.00 0.00 C ATOM 205 C SER A 17 -5.899 -11.925 -6.773 1.00 0.00 C ATOM 206 O SER A 17 -6.372 -12.666 -5.912 1.00 0.00 O ATOM 207 CB SER A 17 -6.509 -9.739 -5.720 1.00 0.00 C ATOM 208 OG SER A 17 -7.514 -8.740 -5.751 1.00 0.00 O ATOM 0 H SER A 17 -8.442 -11.303 -7.090 1.00 0.00 H new ATOM 0 HA SER A 17 -5.864 -10.024 -7.751 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.684 -10.410 -4.879 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.536 -9.275 -5.560 1.00 0.00 H new ATOM 0 HG SER A 17 -7.507 -8.243 -4.907 1.00 0.00 H new ATOM 214 N GLU A 18 -4.863 -12.266 -7.534 1.00 0.00 N ATOM 215 CA GLU A 18 -4.209 -13.561 -7.395 1.00 0.00 C ATOM 216 C GLU A 18 -2.710 -13.444 -7.656 1.00 0.00 C ATOM 217 O GLU A 18 -2.287 -12.878 -8.664 1.00 0.00 O ATOM 218 CB GLU A 18 -4.827 -14.576 -8.359 1.00 0.00 C ATOM 219 CG GLU A 18 -4.182 -14.581 -9.735 1.00 0.00 C ATOM 220 CD GLU A 18 -4.794 -15.612 -10.663 1.00 0.00 C ATOM 221 OE1 GLU A 18 -5.873 -15.334 -11.227 1.00 0.00 O ATOM 222 OE2 GLU A 18 -4.195 -16.695 -10.825 1.00 0.00 O ATOM 0 H GLU A 18 -4.460 -11.664 -8.252 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.357 -13.906 -6.372 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.745 -15.573 -7.925 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.890 -14.361 -8.466 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.281 -13.592 -10.182 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.115 -14.779 -9.631 1.00 0.00 H new ATOM 229 N ALA A 19 -1.912 -13.983 -6.741 1.00 0.00 N ATOM 230 CA ALA A 19 -0.461 -13.941 -6.871 1.00 0.00 C ATOM 231 C ALA A 19 0.018 -14.867 -7.985 1.00 0.00 C ATOM 232 O ALA A 19 -0.664 -15.817 -8.370 1.00 0.00 O ATOM 233 CB ALA A 19 0.200 -14.314 -5.552 1.00 0.00 C ATOM 0 H ALA A 19 -2.246 -14.454 -5.901 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.175 -12.922 -7.132 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.284 -14.278 -5.665 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.108 -13.610 -4.779 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.102 -15.322 -5.266 1.00 0.00 H new ATOM 239 N PRO A 20 1.216 -14.585 -8.516 1.00 0.00 N ATOM 240 CA PRO A 20 2.036 -13.455 -8.066 1.00 0.00 C ATOM 241 C PRO A 20 1.435 -12.110 -8.460 1.00 0.00 C ATOM 242 O PRO A 20 1.988 -11.057 -8.144 1.00 0.00 O ATOM 243 CB PRO A 20 3.370 -13.677 -8.784 1.00 0.00 C ATOM 244 CG PRO A 20 3.020 -14.471 -9.995 1.00 0.00 C ATOM 245 CD PRO A 20 1.864 -15.346 -9.597 1.00 0.00 C ATOM 0 HA PRO A 20 2.122 -13.420 -6.980 1.00 0.00 H new ATOM 0 HB2 PRO A 20 3.837 -12.730 -9.053 1.00 0.00 H new ATOM 0 HB3 PRO A 20 4.077 -14.212 -8.150 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.748 -13.818 -10.824 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.867 -15.071 -10.327 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.184 -15.517 -10.431 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.200 -16.324 -9.254 1.00 0.00 H new ATOM 253 N ASN A 21 0.301 -12.153 -9.152 1.00 0.00 N ATOM 254 CA ASN A 21 -0.374 -10.937 -9.589 1.00 0.00 C ATOM 255 C ASN A 21 -1.372 -10.461 -8.537 1.00 0.00 C ATOM 256 O ASN A 21 -2.529 -10.181 -8.848 1.00 0.00 O ATOM 257 CB ASN A 21 -1.092 -11.177 -10.918 1.00 0.00 C ATOM 258 CG ASN A 21 -1.358 -9.889 -11.673 1.00 0.00 C ATOM 259 OD1 ASN A 21 -0.901 -8.817 -11.274 1.00 0.00 O ATOM 260 ND2 ASN A 21 -2.099 -9.988 -12.770 1.00 0.00 N ATOM 0 H ASN A 21 -0.169 -13.017 -9.422 1.00 0.00 H new ATOM 0 HA ASN A 21 0.380 -10.162 -9.726 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.490 -11.841 -11.538 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.037 -11.687 -10.730 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.310 -9.155 -13.320 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.457 -10.897 -13.063 1.00 0.00 H new ATOM 267 N GLU A 22 -0.914 -10.371 -7.293 1.00 0.00 N ATOM 268 CA GLU A 22 -1.767 -9.929 -6.196 1.00 0.00 C ATOM 269 C GLU A 22 -2.019 -8.426 -6.274 1.00 0.00 C ATOM 270 O GLU A 22 -1.402 -7.723 -7.075 1.00 0.00 O ATOM 271 CB GLU A 22 -1.128 -10.280 -4.850 1.00 0.00 C ATOM 272 CG GLU A 22 -1.553 -11.636 -4.311 1.00 0.00 C ATOM 273 CD GLU A 22 -0.696 -12.095 -3.147 1.00 0.00 C ATOM 274 OE1 GLU A 22 -0.187 -11.229 -2.406 1.00 0.00 O ATOM 275 OE2 GLU A 22 -0.535 -13.322 -2.978 1.00 0.00 O ATOM 0 H GLU A 22 0.042 -10.598 -7.019 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.723 -10.446 -6.283 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.043 -10.264 -4.957 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.388 -9.511 -4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.595 -11.587 -3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.498 -12.374 -5.111 1.00 0.00 H new ATOM 282 N MET A 23 -2.929 -7.940 -5.437 1.00 0.00 N ATOM 283 CA MET A 23 -3.263 -6.520 -5.411 1.00 0.00 C ATOM 284 C MET A 23 -2.643 -5.838 -4.195 1.00 0.00 C ATOM 285 O MET A 23 -2.546 -6.431 -3.121 1.00 0.00 O ATOM 286 CB MET A 23 -4.781 -6.331 -5.398 1.00 0.00 C ATOM 287 CG MET A 23 -5.212 -4.874 -5.442 1.00 0.00 C ATOM 288 SD MET A 23 -6.993 -4.683 -5.647 1.00 0.00 S ATOM 289 CE MET A 23 -7.211 -5.306 -7.312 1.00 0.00 C ATOM 0 H MET A 23 -3.449 -8.508 -4.768 1.00 0.00 H new ATOM 0 HA MET A 23 -2.855 -6.060 -6.311 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.211 -6.855 -6.252 1.00 0.00 H new ATOM 0 HB3 MET A 23 -5.189 -6.795 -4.500 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.901 -4.379 -4.522 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.700 -4.372 -6.263 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.128 -4.897 -7.736 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.362 -5.007 -7.927 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.276 -6.394 -7.288 1.00 0.00 H new ATOM 299 N VAL A 24 -2.224 -4.589 -4.372 1.00 0.00 N ATOM 300 CA VAL A 24 -1.615 -3.827 -3.290 1.00 0.00 C ATOM 301 C VAL A 24 -2.213 -2.427 -3.198 1.00 0.00 C ATOM 302 O VAL A 24 -2.169 -1.658 -4.159 1.00 0.00 O ATOM 303 CB VAL A 24 -0.090 -3.710 -3.475 1.00 0.00 C ATOM 304 CG1 VAL A 24 0.526 -2.911 -2.337 1.00 0.00 C ATOM 305 CG2 VAL A 24 0.542 -5.091 -3.571 1.00 0.00 C ATOM 0 H VAL A 24 -2.296 -4.084 -5.255 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.822 -4.369 -2.367 1.00 0.00 H new ATOM 0 HB VAL A 24 0.106 -3.180 -4.407 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.604 -2.839 -2.485 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.094 -1.910 -2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.322 -3.410 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.619 -4.990 -3.701 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.338 -5.649 -2.657 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.122 -5.625 -4.423 1.00 0.00 H new ATOM 315 N ILE A 25 -2.772 -2.103 -2.037 1.00 0.00 N ATOM 316 CA ILE A 25 -3.377 -0.796 -1.819 1.00 0.00 C ATOM 317 C ILE A 25 -2.363 0.193 -1.256 1.00 0.00 C ATOM 318 O ILE A 25 -1.584 -0.140 -0.362 1.00 0.00 O ATOM 319 CB ILE A 25 -4.579 -0.884 -0.860 1.00 0.00 C ATOM 320 CG1 ILE A 25 -5.622 -1.863 -1.402 1.00 0.00 C ATOM 321 CG2 ILE A 25 -5.194 0.492 -0.653 1.00 0.00 C ATOM 322 CD1 ILE A 25 -6.198 -1.453 -2.739 1.00 0.00 C ATOM 0 H ILE A 25 -2.818 -2.729 -1.233 1.00 0.00 H new ATOM 0 HA ILE A 25 -3.723 -0.444 -2.791 1.00 0.00 H new ATOM 0 HB ILE A 25 -4.229 -1.253 0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.167 -2.849 -1.498 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.433 -1.955 -0.679 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.042 0.413 0.027 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.449 1.163 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -5.533 0.887 -1.611 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.930 -2.193 -3.062 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.682 -0.481 -2.644 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.397 -1.389 -3.476 1.00 0.00 H new ATOM 334 N CYS A 26 -2.378 1.413 -1.783 1.00 0.00 N ATOM 335 CA CYS A 26 -1.460 2.453 -1.333 1.00 0.00 C ATOM 336 C CYS A 26 -1.843 2.951 0.058 1.00 0.00 C ATOM 337 O CYS A 26 -3.015 2.930 0.435 1.00 0.00 O ATOM 338 CB CYS A 26 -1.455 3.621 -2.321 1.00 0.00 C ATOM 339 SG CYS A 26 -0.577 5.099 -1.721 1.00 0.00 S ATOM 0 H CYS A 26 -3.016 1.706 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.459 2.023 -1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.996 3.292 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.485 3.892 -2.552 1.00 0.00 H new ATOM 344 N ASP A 27 -0.847 3.397 0.815 1.00 0.00 N ATOM 345 CA ASP A 27 -1.078 3.902 2.163 1.00 0.00 C ATOM 346 C ASP A 27 -1.578 5.342 2.126 1.00 0.00 C ATOM 347 O ASP A 27 -2.470 5.722 2.886 1.00 0.00 O ATOM 348 CB ASP A 27 0.205 3.815 2.990 1.00 0.00 C ATOM 349 CG ASP A 27 0.039 4.396 4.381 1.00 0.00 C ATOM 350 OD1 ASP A 27 -0.769 3.847 5.160 1.00 0.00 O ATOM 351 OD2 ASP A 27 0.716 5.398 4.690 1.00 0.00 O ATOM 0 H ASP A 27 0.129 3.419 0.518 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.844 3.283 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.512 2.772 3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.004 4.344 2.472 1.00 0.00 H new ATOM 356 N LYS A 28 -0.997 6.142 1.239 1.00 0.00 N ATOM 357 CA LYS A 28 -1.382 7.542 1.101 1.00 0.00 C ATOM 358 C LYS A 28 -2.739 7.667 0.415 1.00 0.00 C ATOM 359 O LYS A 28 -3.748 7.952 1.060 1.00 0.00 O ATOM 360 CB LYS A 28 -0.323 8.308 0.305 1.00 0.00 C ATOM 361 CG LYS A 28 -0.639 9.784 0.136 1.00 0.00 C ATOM 362 CD LYS A 28 0.627 10.620 0.064 1.00 0.00 C ATOM 363 CE LYS A 28 1.289 10.749 1.428 1.00 0.00 C ATOM 364 NZ LYS A 28 0.540 11.675 2.322 1.00 0.00 N ATOM 0 H LYS A 28 -0.256 5.845 0.604 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.458 7.973 2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.640 8.206 0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.220 7.852 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.225 9.930 -0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.253 10.123 0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.325 10.165 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.388 11.611 -0.321 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.353 9.766 1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.310 11.110 1.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.113 11.882 3.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.338 12.560 1.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.354 11.230 2.612 1.00 0.00 H new ATOM 378 N CYS A 29 -2.756 7.452 -0.896 1.00 0.00 N ATOM 379 CA CYS A 29 -3.988 7.541 -1.670 1.00 0.00 C ATOM 380 C CYS A 29 -5.008 6.512 -1.188 1.00 0.00 C ATOM 381 O CYS A 29 -6.045 6.865 -0.629 1.00 0.00 O ATOM 382 CB CYS A 29 -3.698 7.329 -3.157 1.00 0.00 C ATOM 383 SG CYS A 29 -2.160 8.117 -3.733 1.00 0.00 S ATOM 0 H CYS A 29 -1.930 7.215 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.406 8.537 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.642 6.259 -3.357 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.533 7.719 -3.739 1.00 0.00 H new ATOM 388 N GLY A 30 -4.704 5.237 -1.410 1.00 0.00 N ATOM 389 CA GLY A 30 -5.603 4.177 -0.993 1.00 0.00 C ATOM 390 C GLY A 30 -6.154 3.389 -2.165 1.00 0.00 C ATOM 391 O GLY A 30 -7.263 2.860 -2.098 1.00 0.00 O ATOM 0 H GLY A 30 -3.851 4.919 -1.871 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.075 3.501 -0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.430 4.607 -0.428 1.00 0.00 H new ATOM 395 N GLN A 31 -5.378 3.312 -3.241 1.00 0.00 N ATOM 396 CA GLN A 31 -5.797 2.585 -4.434 1.00 0.00 C ATOM 397 C GLN A 31 -4.991 1.300 -4.599 1.00 0.00 C ATOM 398 O GLN A 31 -3.825 1.233 -4.212 1.00 0.00 O ATOM 399 CB GLN A 31 -5.638 3.464 -5.675 1.00 0.00 C ATOM 400 CG GLN A 31 -6.364 4.796 -5.574 1.00 0.00 C ATOM 401 CD GLN A 31 -7.787 4.725 -6.093 1.00 0.00 C ATOM 402 OE1 GLN A 31 -8.460 3.703 -5.955 1.00 0.00 O ATOM 403 NE2 GLN A 31 -8.253 5.813 -6.695 1.00 0.00 N ATOM 0 H GLN A 31 -4.457 3.744 -3.312 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.848 2.321 -4.318 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.577 3.650 -5.845 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.010 2.922 -6.544 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.376 5.121 -4.534 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.813 5.550 -6.137 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.660 6.638 -6.787 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.203 5.824 -7.065 1.00 0.00 H new ATOM 412 N GLY A 32 -5.622 0.282 -5.177 1.00 0.00 N ATOM 413 CA GLY A 32 -4.948 -0.986 -5.383 1.00 0.00 C ATOM 414 C GLY A 32 -4.177 -1.028 -6.688 1.00 0.00 C ATOM 415 O GLY A 32 -4.610 -0.462 -7.691 1.00 0.00 O ATOM 0 H GLY A 32 -6.587 0.313 -5.506 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.264 -1.169 -4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.683 -1.791 -5.373 1.00 0.00 H new ATOM 419 N TYR A 33 -3.030 -1.699 -6.674 1.00 0.00 N ATOM 420 CA TYR A 33 -2.194 -1.809 -7.863 1.00 0.00 C ATOM 421 C TYR A 33 -1.606 -3.211 -7.988 1.00 0.00 C ATOM 422 O TYR A 33 -0.677 -3.574 -7.265 1.00 0.00 O ATOM 423 CB TYR A 33 -1.069 -0.774 -7.819 1.00 0.00 C ATOM 424 CG TYR A 33 -1.561 0.650 -7.685 1.00 0.00 C ATOM 425 CD1 TYR A 33 -2.022 1.135 -6.467 1.00 0.00 C ATOM 426 CD2 TYR A 33 -1.566 1.510 -8.777 1.00 0.00 C ATOM 427 CE1 TYR A 33 -2.473 2.434 -6.341 1.00 0.00 C ATOM 428 CE2 TYR A 33 -2.014 2.811 -8.659 1.00 0.00 C ATOM 429 CZ TYR A 33 -2.467 3.269 -7.439 1.00 0.00 C ATOM 430 OH TYR A 33 -2.915 4.564 -7.318 1.00 0.00 O ATOM 0 H TYR A 33 -2.658 -2.175 -5.852 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.820 -1.618 -8.735 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.409 -1.002 -6.982 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.472 -0.859 -8.727 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.028 0.485 -5.605 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.214 1.155 -9.734 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.829 2.795 -5.387 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.010 3.466 -9.517 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.843 5.017 -8.184 1.00 0.00 H new ATOM 440 N HIS A 34 -2.153 -3.995 -8.911 1.00 0.00 N ATOM 441 CA HIS A 34 -1.682 -5.358 -9.133 1.00 0.00 C ATOM 442 C HIS A 34 -0.167 -5.388 -9.306 1.00 0.00 C ATOM 443 O HIS A 34 0.440 -4.398 -9.715 1.00 0.00 O ATOM 444 CB HIS A 34 -2.359 -5.959 -10.365 1.00 0.00 C ATOM 445 CG HIS A 34 -3.805 -6.287 -10.154 1.00 0.00 C ATOM 446 ND1 HIS A 34 -4.805 -5.863 -11.003 1.00 0.00 N ATOM 447 CD2 HIS A 34 -4.418 -7.005 -9.183 1.00 0.00 C ATOM 448 CE1 HIS A 34 -5.970 -6.303 -10.563 1.00 0.00 C ATOM 449 NE2 HIS A 34 -5.763 -6.999 -9.459 1.00 0.00 N ATOM 0 H HIS A 34 -2.922 -3.711 -9.517 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.942 -5.953 -8.258 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.271 -5.259 -11.195 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.828 -6.866 -10.655 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.938 -7.492 -8.347 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -6.929 -6.124 -11.027 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.485 -7.457 -8.903 1.00 0.00 H new ATOM 457 N GLN A 35 0.438 -6.529 -8.990 1.00 0.00 N ATOM 458 CA GLN A 35 1.882 -6.686 -9.109 1.00 0.00 C ATOM 459 C GLN A 35 2.319 -6.619 -10.569 1.00 0.00 C ATOM 460 O GLN A 35 3.490 -6.383 -10.867 1.00 0.00 O ATOM 461 CB GLN A 35 2.325 -8.014 -8.492 1.00 0.00 C ATOM 462 CG GLN A 35 2.172 -8.063 -6.980 1.00 0.00 C ATOM 463 CD GLN A 35 2.876 -9.254 -6.361 1.00 0.00 C ATOM 464 OE1 GLN A 35 2.234 -10.189 -5.880 1.00 0.00 O ATOM 465 NE2 GLN A 35 4.204 -9.228 -6.369 1.00 0.00 N ATOM 0 H GLN A 35 -0.050 -7.358 -8.650 1.00 0.00 H new ATOM 0 HA GLN A 35 2.356 -5.867 -8.569 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.743 -8.823 -8.934 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.369 -8.195 -8.749 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.571 -7.145 -6.548 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.112 -8.100 -6.727 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.696 -8.434 -6.778 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.732 -10.002 -5.966 1.00 0.00 H new ATOM 474 N LEU A 36 1.370 -6.830 -11.475 1.00 0.00 N ATOM 475 CA LEU A 36 1.657 -6.794 -12.904 1.00 0.00 C ATOM 476 C LEU A 36 1.001 -5.584 -13.561 1.00 0.00 C ATOM 477 O LEU A 36 0.810 -5.551 -14.777 1.00 0.00 O ATOM 478 CB LEU A 36 1.168 -8.080 -13.575 1.00 0.00 C ATOM 479 CG LEU A 36 1.797 -9.380 -13.072 1.00 0.00 C ATOM 480 CD1 LEU A 36 1.119 -10.582 -13.709 1.00 0.00 C ATOM 481 CD2 LEU A 36 3.292 -9.394 -13.357 1.00 0.00 C ATOM 0 H LEU A 36 0.396 -7.028 -11.245 1.00 0.00 H new ATOM 0 HA LEU A 36 2.737 -6.713 -13.031 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.088 -8.147 -13.443 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.354 -8.001 -14.646 1.00 0.00 H new ATOM 0 HG LEU A 36 1.653 -9.438 -11.993 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.580 -11.498 -13.339 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.059 -10.580 -13.453 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.231 -10.531 -14.792 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.723 -10.326 -12.992 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.458 -9.313 -14.431 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.767 -8.553 -12.852 1.00 0.00 H new ATOM 493 N CYS A 37 0.659 -4.589 -12.749 1.00 0.00 N ATOM 494 CA CYS A 37 0.026 -3.375 -13.250 1.00 0.00 C ATOM 495 C CYS A 37 0.856 -2.144 -12.897 1.00 0.00 C ATOM 496 O CYS A 37 1.023 -1.239 -13.716 1.00 0.00 O ATOM 497 CB CYS A 37 -1.384 -3.236 -12.674 1.00 0.00 C ATOM 498 SG CYS A 37 -2.642 -4.231 -13.538 1.00 0.00 S ATOM 0 H CYS A 37 0.810 -4.600 -11.740 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.038 -3.449 -14.336 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.366 -3.526 -11.623 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.678 -2.187 -12.710 1.00 0.00 H new ATOM 503 N HIS A 38 1.373 -2.117 -11.673 1.00 0.00 N ATOM 504 CA HIS A 38 2.186 -0.997 -11.211 1.00 0.00 C ATOM 505 C HIS A 38 3.543 -0.988 -11.908 1.00 0.00 C ATOM 506 O HIS A 38 4.008 -2.017 -12.400 1.00 0.00 O ATOM 507 CB HIS A 38 2.378 -1.070 -9.696 1.00 0.00 C ATOM 508 CG HIS A 38 3.053 0.137 -9.120 1.00 0.00 C ATOM 509 ND1 HIS A 38 4.395 0.401 -9.289 1.00 0.00 N ATOM 510 CD2 HIS A 38 2.562 1.154 -8.373 1.00 0.00 C ATOM 511 CE1 HIS A 38 4.702 1.528 -8.671 1.00 0.00 C ATOM 512 NE2 HIS A 38 3.606 2.005 -8.107 1.00 0.00 N ATOM 0 H HIS A 38 1.244 -2.857 -10.983 1.00 0.00 H new ATOM 0 HA HIS A 38 1.663 -0.073 -11.459 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.405 -1.194 -9.220 1.00 0.00 H new ATOM 0 HB3 HIS A 38 2.966 -1.955 -9.455 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.049 -0.183 -9.810 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.539 1.274 -8.047 1.00 0.00 H new ATOM 0 HE1 HIS A 38 5.681 1.982 -8.633 1.00 0.00 H new ATOM 520 N THR A 39 4.174 0.182 -11.948 1.00 0.00 N ATOM 521 CA THR A 39 5.477 0.326 -12.586 1.00 0.00 C ATOM 522 C THR A 39 6.397 1.219 -11.762 1.00 0.00 C ATOM 523 O THR A 39 6.108 2.390 -11.516 1.00 0.00 O ATOM 524 CB THR A 39 5.346 0.913 -14.004 1.00 0.00 C ATOM 525 OG1 THR A 39 4.422 0.135 -14.773 1.00 0.00 O ATOM 526 CG2 THR A 39 6.696 0.944 -14.704 1.00 0.00 C ATOM 0 H THR A 39 3.804 1.043 -11.546 1.00 0.00 H new ATOM 0 HA THR A 39 5.909 -0.673 -12.652 1.00 0.00 H new ATOM 0 HB THR A 39 4.976 1.935 -13.917 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.343 0.516 -15.673 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.578 1.362 -15.704 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.389 1.561 -14.132 1.00 0.00 H new ATOM 0 HG23 THR A 39 7.090 -0.069 -14.779 1.00 0.00 H new ATOM 534 N PRO A 40 7.533 0.655 -11.324 1.00 0.00 N ATOM 535 CA PRO A 40 7.887 -0.738 -11.611 1.00 0.00 C ATOM 536 C PRO A 40 6.995 -1.727 -10.868 1.00 0.00 C ATOM 537 O PRO A 40 6.350 -1.376 -9.880 1.00 0.00 O ATOM 538 CB PRO A 40 9.332 -0.846 -11.117 1.00 0.00 C ATOM 539 CG PRO A 40 9.456 0.211 -10.075 1.00 0.00 C ATOM 540 CD PRO A 40 8.559 1.335 -10.516 1.00 0.00 C ATOM 0 HA PRO A 40 7.764 -0.981 -12.666 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.537 -1.834 -10.705 1.00 0.00 H new ATOM 0 HB3 PRO A 40 10.041 -0.686 -11.929 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.156 -0.167 -9.098 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.488 0.549 -9.983 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.120 1.856 -9.665 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.103 2.078 -11.099 1.00 0.00 H new ATOM 548 N HIS A 41 6.963 -2.966 -11.350 1.00 0.00 N ATOM 549 CA HIS A 41 6.151 -4.007 -10.730 1.00 0.00 C ATOM 550 C HIS A 41 6.397 -4.065 -9.225 1.00 0.00 C ATOM 551 O HIS A 41 7.503 -3.790 -8.757 1.00 0.00 O ATOM 552 CB HIS A 41 6.456 -5.365 -11.361 1.00 0.00 C ATOM 553 CG HIS A 41 6.238 -5.400 -12.843 1.00 0.00 C ATOM 554 ND1 HIS A 41 7.066 -6.080 -13.710 1.00 0.00 N ATOM 555 CD2 HIS A 41 5.276 -4.834 -13.609 1.00 0.00 C ATOM 556 CE1 HIS A 41 6.625 -5.930 -14.946 1.00 0.00 C ATOM 557 NE2 HIS A 41 5.539 -5.178 -14.912 1.00 0.00 N ATOM 0 H HIS A 41 7.490 -3.273 -12.168 1.00 0.00 H new ATOM 0 HA HIS A 41 5.102 -3.764 -10.899 1.00 0.00 H new ATOM 0 HB2 HIS A 41 7.491 -5.631 -11.148 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.829 -6.123 -10.892 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.455 -4.225 -13.260 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.075 -6.350 -15.833 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.986 -4.898 -15.722 1.00 0.00 H new ATOM 565 N ILE A 42 5.362 -4.423 -8.474 1.00 0.00 N ATOM 566 CA ILE A 42 5.467 -4.517 -7.023 1.00 0.00 C ATOM 567 C ILE A 42 5.991 -5.884 -6.598 1.00 0.00 C ATOM 568 O ILE A 42 5.567 -6.914 -7.122 1.00 0.00 O ATOM 569 CB ILE A 42 4.108 -4.266 -6.343 1.00 0.00 C ATOM 570 CG1 ILE A 42 3.578 -2.879 -6.710 1.00 0.00 C ATOM 571 CG2 ILE A 42 4.238 -4.407 -4.834 1.00 0.00 C ATOM 572 CD1 ILE A 42 2.123 -2.673 -6.348 1.00 0.00 C ATOM 0 H ILE A 42 4.440 -4.653 -8.846 1.00 0.00 H new ATOM 0 HA ILE A 42 6.170 -3.746 -6.706 1.00 0.00 H new ATOM 0 HB ILE A 42 3.397 -5.011 -6.699 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.180 -2.124 -6.205 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.703 -2.723 -7.781 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.270 -4.227 -4.367 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.577 -5.414 -4.590 1.00 0.00 H new ATOM 0 HG23 ILE A 42 4.961 -3.681 -4.462 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.815 -1.668 -6.637 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.510 -3.405 -6.873 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.995 -2.797 -5.273 1.00 0.00 H new ATOM 584 N ASP A 43 6.915 -5.886 -5.643 1.00 0.00 N ATOM 585 CA ASP A 43 7.496 -7.127 -5.144 1.00 0.00 C ATOM 586 C ASP A 43 6.575 -7.785 -4.121 1.00 0.00 C ATOM 587 O ASP A 43 6.040 -7.120 -3.234 1.00 0.00 O ATOM 588 CB ASP A 43 8.865 -6.859 -4.517 1.00 0.00 C ATOM 589 CG ASP A 43 9.889 -6.405 -5.538 1.00 0.00 C ATOM 590 OD1 ASP A 43 9.483 -5.845 -6.578 1.00 0.00 O ATOM 591 OD2 ASP A 43 11.098 -6.610 -5.299 1.00 0.00 O ATOM 0 H ASP A 43 7.278 -5.042 -5.199 1.00 0.00 H new ATOM 0 HA ASP A 43 7.618 -7.807 -5.987 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.765 -6.097 -3.744 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.221 -7.765 -4.027 1.00 0.00 H new ATOM 596 N SER A 44 6.394 -9.096 -4.251 1.00 0.00 N ATOM 597 CA SER A 44 5.534 -9.843 -3.341 1.00 0.00 C ATOM 598 C SER A 44 5.903 -9.559 -1.889 1.00 0.00 C ATOM 599 O SER A 44 5.032 -9.343 -1.046 1.00 0.00 O ATOM 600 CB SER A 44 5.640 -11.343 -3.622 1.00 0.00 C ATOM 601 OG SER A 44 6.977 -11.794 -3.486 1.00 0.00 O ATOM 0 H SER A 44 6.832 -9.662 -4.978 1.00 0.00 H new ATOM 0 HA SER A 44 4.506 -9.521 -3.506 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.996 -11.891 -2.934 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.283 -11.554 -4.630 1.00 0.00 H new ATOM 0 HG SER A 44 7.018 -12.756 -3.669 1.00 0.00 H new ATOM 607 N SER A 45 7.201 -9.561 -1.603 1.00 0.00 N ATOM 608 CA SER A 45 7.687 -9.308 -0.252 1.00 0.00 C ATOM 609 C SER A 45 6.801 -8.292 0.463 1.00 0.00 C ATOM 610 O SER A 45 6.153 -8.609 1.461 1.00 0.00 O ATOM 611 CB SER A 45 9.131 -8.803 -0.292 1.00 0.00 C ATOM 612 OG SER A 45 10.031 -9.854 -0.597 1.00 0.00 O ATOM 0 H SER A 45 7.935 -9.735 -2.289 1.00 0.00 H new ATOM 0 HA SER A 45 7.653 -10.247 0.301 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.223 -8.014 -1.038 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.393 -8.364 0.671 1.00 0.00 H new ATOM 0 HG SER A 45 10.946 -9.505 -0.618 1.00 0.00 H new ATOM 618 N VAL A 46 6.777 -7.069 -0.056 1.00 0.00 N ATOM 619 CA VAL A 46 5.970 -6.005 0.530 1.00 0.00 C ATOM 620 C VAL A 46 4.653 -6.549 1.071 1.00 0.00 C ATOM 621 O VAL A 46 4.317 -6.344 2.238 1.00 0.00 O ATOM 622 CB VAL A 46 5.672 -4.896 -0.496 1.00 0.00 C ATOM 623 CG1 VAL A 46 4.793 -3.819 0.121 1.00 0.00 C ATOM 624 CG2 VAL A 46 6.967 -4.300 -1.027 1.00 0.00 C ATOM 0 H VAL A 46 7.307 -6.790 -0.881 1.00 0.00 H new ATOM 0 HA VAL A 46 6.550 -5.583 1.351 1.00 0.00 H new ATOM 0 HB VAL A 46 5.131 -5.336 -1.334 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.593 -3.044 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.851 -4.261 0.447 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.304 -3.379 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.738 -3.518 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.537 -3.874 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.555 -5.080 -1.510 1.00 0.00 H new ATOM 634 N ILE A 47 3.911 -7.244 0.215 1.00 0.00 N ATOM 635 CA ILE A 47 2.630 -7.820 0.608 1.00 0.00 C ATOM 636 C ILE A 47 2.783 -8.719 1.830 1.00 0.00 C ATOM 637 O ILE A 47 2.213 -8.449 2.888 1.00 0.00 O ATOM 638 CB ILE A 47 2.004 -8.634 -0.539 1.00 0.00 C ATOM 639 CG1 ILE A 47 1.774 -7.743 -1.761 1.00 0.00 C ATOM 640 CG2 ILE A 47 0.697 -9.269 -0.086 1.00 0.00 C ATOM 641 CD1 ILE A 47 1.523 -8.517 -3.036 1.00 0.00 C ATOM 0 H ILE A 47 4.174 -7.422 -0.754 1.00 0.00 H new ATOM 0 HA ILE A 47 1.971 -6.987 0.853 1.00 0.00 H new ATOM 0 HB ILE A 47 2.695 -9.430 -0.819 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.923 -7.090 -1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.644 -7.101 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.266 -9.841 -0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.888 -9.933 0.757 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.001 -8.488 0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.368 -7.820 -3.860 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.383 -9.150 -3.253 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.636 -9.139 -2.915 1.00 0.00 H new ATOM 653 N ASP A 48 3.558 -9.787 1.678 1.00 0.00 N ATOM 654 CA ASP A 48 3.789 -10.725 2.771 1.00 0.00 C ATOM 655 C ASP A 48 4.119 -9.985 4.063 1.00 0.00 C ATOM 656 O ASP A 48 3.636 -10.344 5.137 1.00 0.00 O ATOM 657 CB ASP A 48 4.925 -11.686 2.415 1.00 0.00 C ATOM 658 CG ASP A 48 4.765 -13.041 3.076 1.00 0.00 C ATOM 659 OD1 ASP A 48 3.640 -13.582 3.057 1.00 0.00 O ATOM 660 OD2 ASP A 48 5.767 -13.561 3.610 1.00 0.00 O ATOM 0 H ASP A 48 4.037 -10.025 0.809 1.00 0.00 H new ATOM 0 HA ASP A 48 2.874 -11.297 2.925 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.963 -11.815 1.333 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.876 -11.248 2.717 1.00 0.00 H new ATOM 665 N SER A 49 4.945 -8.949 3.951 1.00 0.00 N ATOM 666 CA SER A 49 5.343 -8.160 5.111 1.00 0.00 C ATOM 667 C SER A 49 4.226 -7.212 5.533 1.00 0.00 C ATOM 668 O SER A 49 3.309 -6.933 4.760 1.00 0.00 O ATOM 669 CB SER A 49 6.613 -7.365 4.801 1.00 0.00 C ATOM 670 OG SER A 49 7.774 -8.117 5.109 1.00 0.00 O ATOM 0 H SER A 49 5.351 -8.637 3.069 1.00 0.00 H new ATOM 0 HA SER A 49 5.543 -8.845 5.935 1.00 0.00 H new ATOM 0 HB2 SER A 49 6.624 -7.088 3.747 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.614 -6.438 5.374 1.00 0.00 H new ATOM 0 HG SER A 49 8.572 -7.587 4.900 1.00 0.00 H new ATOM 676 N ASP A 50 4.310 -6.719 6.764 1.00 0.00 N ATOM 677 CA ASP A 50 3.306 -5.801 7.290 1.00 0.00 C ATOM 678 C ASP A 50 3.569 -4.377 6.810 1.00 0.00 C ATOM 679 O ASP A 50 2.648 -3.567 6.710 1.00 0.00 O ATOM 680 CB ASP A 50 3.297 -5.844 8.819 1.00 0.00 C ATOM 681 CG ASP A 50 2.160 -5.036 9.413 1.00 0.00 C ATOM 682 OD1 ASP A 50 2.271 -3.793 9.450 1.00 0.00 O ATOM 683 OD2 ASP A 50 1.159 -5.648 9.843 1.00 0.00 O ATOM 0 H ASP A 50 5.063 -6.940 7.416 1.00 0.00 H new ATOM 0 HA ASP A 50 2.330 -6.116 6.920 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.215 -6.879 9.150 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.246 -5.463 9.196 1.00 0.00 H new ATOM 688 N GLU A 51 4.831 -4.080 6.517 1.00 0.00 N ATOM 689 CA GLU A 51 5.214 -2.752 6.050 1.00 0.00 C ATOM 690 C GLU A 51 4.203 -2.219 5.038 1.00 0.00 C ATOM 691 O GLU A 51 3.710 -2.958 4.187 1.00 0.00 O ATOM 692 CB GLU A 51 6.608 -2.791 5.421 1.00 0.00 C ATOM 693 CG GLU A 51 7.730 -2.531 6.412 1.00 0.00 C ATOM 694 CD GLU A 51 9.100 -2.824 5.833 1.00 0.00 C ATOM 695 OE1 GLU A 51 9.227 -3.815 5.082 1.00 0.00 O ATOM 696 OE2 GLU A 51 10.046 -2.064 6.130 1.00 0.00 O ATOM 0 H GLU A 51 5.605 -4.740 6.594 1.00 0.00 H new ATOM 0 HA GLU A 51 5.230 -2.083 6.910 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.762 -3.766 4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.659 -2.049 4.624 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.691 -1.490 6.734 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.576 -3.145 7.299 1.00 0.00 H new ATOM 703 N LYS A 52 3.898 -0.930 5.139 1.00 0.00 N ATOM 704 CA LYS A 52 2.947 -0.295 4.235 1.00 0.00 C ATOM 705 C LYS A 52 3.588 -0.017 2.879 1.00 0.00 C ATOM 706 O LYS A 52 4.802 0.165 2.782 1.00 0.00 O ATOM 707 CB LYS A 52 2.427 1.010 4.842 1.00 0.00 C ATOM 708 CG LYS A 52 1.492 0.803 6.021 1.00 0.00 C ATOM 709 CD LYS A 52 2.259 0.669 7.325 1.00 0.00 C ATOM 710 CE LYS A 52 1.422 1.119 8.513 1.00 0.00 C ATOM 711 NZ LYS A 52 2.204 1.105 9.780 1.00 0.00 N ATOM 0 H LYS A 52 4.296 -0.304 5.839 1.00 0.00 H new ATOM 0 HA LYS A 52 2.111 -0.979 4.089 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.275 1.614 5.164 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.906 1.577 4.071 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.800 1.643 6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.892 -0.092 5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.563 -0.368 7.465 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.171 1.264 7.275 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.044 2.125 8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.555 0.466 8.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.598 1.418 10.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.543 0.140 9.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.017 1.747 9.693 1.00 0.00 H new ATOM 725 N TRP A 53 2.766 0.017 1.837 1.00 0.00 N ATOM 726 CA TRP A 53 3.253 0.274 0.487 1.00 0.00 C ATOM 727 C TRP A 53 2.688 1.582 -0.056 1.00 0.00 C ATOM 728 O TRP A 53 1.603 2.012 0.339 1.00 0.00 O ATOM 729 CB TRP A 53 2.879 -0.882 -0.442 1.00 0.00 C ATOM 730 CG TRP A 53 3.239 -0.633 -1.876 1.00 0.00 C ATOM 731 CD1 TRP A 53 4.440 -0.885 -2.475 1.00 0.00 C ATOM 732 CD2 TRP A 53 2.390 -0.081 -2.888 1.00 0.00 C ATOM 733 NE1 TRP A 53 4.389 -0.522 -3.800 1.00 0.00 N ATOM 734 CE2 TRP A 53 3.142 -0.027 -4.078 1.00 0.00 C ATOM 735 CE3 TRP A 53 1.068 0.372 -2.906 1.00 0.00 C ATOM 736 CZ2 TRP A 53 2.615 0.462 -5.270 1.00 0.00 C ATOM 737 CZ3 TRP A 53 0.546 0.857 -4.090 1.00 0.00 C ATOM 738 CH2 TRP A 53 1.318 0.898 -5.259 1.00 0.00 C ATOM 0 H TRP A 53 1.759 -0.130 1.901 1.00 0.00 H new ATOM 0 HA TRP A 53 4.339 0.359 0.530 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.379 -1.789 -0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 53 1.807 -1.064 -0.370 1.00 0.00 H new ATOM 0 HD1 TRP A 53 5.303 -1.307 -1.981 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.155 -0.607 -4.468 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.465 0.344 -2.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.209 0.496 -6.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.474 1.210 -4.115 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.881 1.281 -6.169 1.00 0.00 H new ATOM 749 N LEU A 54 3.427 2.210 -0.964 1.00 0.00 N ATOM 750 CA LEU A 54 2.998 3.470 -1.561 1.00 0.00 C ATOM 751 C LEU A 54 3.092 3.411 -3.083 1.00 0.00 C ATOM 752 O LEU A 54 4.033 2.840 -3.635 1.00 0.00 O ATOM 753 CB LEU A 54 3.850 4.624 -1.031 1.00 0.00 C ATOM 754 CG LEU A 54 3.446 5.185 0.333 1.00 0.00 C ATOM 755 CD1 LEU A 54 4.639 5.832 1.019 1.00 0.00 C ATOM 756 CD2 LEU A 54 2.308 6.184 0.184 1.00 0.00 C ATOM 0 H LEU A 54 4.326 1.867 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 54 1.957 3.639 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.885 4.287 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.820 5.435 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 54 3.099 4.360 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.332 6.225 1.988 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.424 5.089 1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.017 6.646 0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 54 2.034 6.572 1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.627 7.007 -0.456 1.00 0.00 H new ATOM 0 HD23 LEU A 54 1.446 5.690 -0.264 1.00 0.00 H new ATOM 768 N CYS A 55 2.112 4.006 -3.754 1.00 0.00 N ATOM 769 CA CYS A 55 2.084 4.023 -5.212 1.00 0.00 C ATOM 770 C CYS A 55 3.126 4.992 -5.764 1.00 0.00 C ATOM 771 O CYS A 55 3.583 5.895 -5.063 1.00 0.00 O ATOM 772 CB CYS A 55 0.692 4.414 -5.711 1.00 0.00 C ATOM 773 SG CYS A 55 0.272 6.167 -5.444 1.00 0.00 S ATOM 0 H CYS A 55 1.326 4.483 -3.312 1.00 0.00 H new ATOM 0 HA CYS A 55 2.321 3.020 -5.568 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.624 4.193 -6.776 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.050 3.793 -5.209 1.00 0.00 H new ATOM 778 N ARG A 56 3.497 4.797 -7.026 1.00 0.00 N ATOM 779 CA ARG A 56 4.485 5.652 -7.673 1.00 0.00 C ATOM 780 C ARG A 56 4.246 7.118 -7.324 1.00 0.00 C ATOM 781 O ARG A 56 5.081 7.757 -6.684 1.00 0.00 O ATOM 782 CB ARG A 56 4.438 5.463 -9.190 1.00 0.00 C ATOM 783 CG ARG A 56 5.314 6.444 -9.953 1.00 0.00 C ATOM 784 CD ARG A 56 6.732 5.918 -10.111 1.00 0.00 C ATOM 785 NE ARG A 56 7.579 6.276 -8.977 1.00 0.00 N ATOM 786 CZ ARG A 56 8.903 6.357 -9.044 1.00 0.00 C ATOM 787 NH1 ARG A 56 9.528 6.107 -10.187 1.00 0.00 N ATOM 788 NH2 ARG A 56 9.605 6.688 -7.968 1.00 0.00 N ATOM 0 H ARG A 56 3.128 4.055 -7.620 1.00 0.00 H new ATOM 0 HA ARG A 56 5.472 5.366 -7.309 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.750 4.447 -9.431 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.408 5.569 -9.529 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.882 6.630 -10.936 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.335 7.399 -9.428 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.706 4.833 -10.216 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.166 6.317 -11.028 1.00 0.00 H new ATOM 0 HE ARG A 56 7.129 6.475 -8.084 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.992 5.852 -11.016 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.545 6.170 -10.237 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.128 6.881 -7.087 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.622 6.750 -8.021 1.00 0.00 H new ATOM 802 N GLN A 57 3.102 7.644 -7.750 1.00 0.00 N ATOM 803 CA GLN A 57 2.755 9.035 -7.483 1.00 0.00 C ATOM 804 C GLN A 57 3.284 9.476 -6.123 1.00 0.00 C ATOM 805 O GLN A 57 3.655 10.635 -5.936 1.00 0.00 O ATOM 806 CB GLN A 57 1.238 9.224 -7.541 1.00 0.00 C ATOM 807 CG GLN A 57 0.684 9.270 -8.955 1.00 0.00 C ATOM 808 CD GLN A 57 -0.814 9.499 -8.988 1.00 0.00 C ATOM 809 OE1 GLN A 57 -1.580 8.617 -9.376 1.00 0.00 O ATOM 810 NE2 GLN A 57 -1.240 10.689 -8.580 1.00 0.00 N ATOM 0 H GLN A 57 2.400 7.128 -8.281 1.00 0.00 H new ATOM 0 HA GLN A 57 3.220 9.654 -8.250 1.00 0.00 H new ATOM 0 HB2 GLN A 57 0.758 8.410 -6.998 1.00 0.00 H new ATOM 0 HB3 GLN A 57 0.976 10.149 -7.027 1.00 0.00 H new ATOM 0 HG2 GLN A 57 1.181 10.065 -9.510 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.916 8.334 -9.463 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.569 11.391 -8.266 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.238 10.901 -8.580 1.00 0.00 H new ATOM 819 N CYS A 58 3.314 8.546 -5.175 1.00 0.00 N ATOM 820 CA CYS A 58 3.796 8.838 -3.830 1.00 0.00 C ATOM 821 C CYS A 58 5.295 8.574 -3.720 1.00 0.00 C ATOM 822 O CYS A 58 6.051 9.413 -3.230 1.00 0.00 O ATOM 823 CB CYS A 58 3.041 7.995 -2.801 1.00 0.00 C ATOM 824 SG CYS A 58 1.246 8.304 -2.760 1.00 0.00 S ATOM 0 H CYS A 58 3.010 7.582 -5.313 1.00 0.00 H new ATOM 0 HA CYS A 58 3.615 9.894 -3.627 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.213 6.940 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.455 8.191 -1.812 1.00 0.00 H new ATOM 829 N VAL A 59 5.718 7.400 -4.179 1.00 0.00 N ATOM 830 CA VAL A 59 7.127 7.024 -4.134 1.00 0.00 C ATOM 831 C VAL A 59 8.005 8.109 -4.748 1.00 0.00 C ATOM 832 O VAL A 59 9.171 8.258 -4.384 1.00 0.00 O ATOM 833 CB VAL A 59 7.377 5.697 -4.874 1.00 0.00 C ATOM 834 CG1 VAL A 59 8.852 5.327 -4.823 1.00 0.00 C ATOM 835 CG2 VAL A 59 6.520 4.588 -4.282 1.00 0.00 C ATOM 0 H VAL A 59 5.106 6.693 -4.586 1.00 0.00 H new ATOM 0 HA VAL A 59 7.389 6.900 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 59 7.095 5.825 -5.919 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.010 4.387 -5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 59 9.441 6.112 -5.297 1.00 0.00 H new ATOM 0 HG13 VAL A 59 9.164 5.217 -3.784 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.709 3.657 -4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.769 4.459 -3.229 1.00 0.00 H new ATOM 0 HG23 VAL A 59 5.467 4.853 -4.376 1.00 0.00 H new ATOM 845 N PHE A 60 7.436 8.865 -5.681 1.00 0.00 N ATOM 846 CA PHE A 60 8.168 9.937 -6.346 1.00 0.00 C ATOM 847 C PHE A 60 8.348 11.132 -5.415 1.00 0.00 C ATOM 848 O PHE A 60 9.379 11.803 -5.442 1.00 0.00 O ATOM 849 CB PHE A 60 7.434 10.372 -7.617 1.00 0.00 C ATOM 850 CG PHE A 60 8.288 11.171 -8.559 1.00 0.00 C ATOM 851 CD1 PHE A 60 9.315 10.567 -9.265 1.00 0.00 C ATOM 852 CD2 PHE A 60 8.063 12.526 -8.738 1.00 0.00 C ATOM 853 CE1 PHE A 60 10.103 11.299 -10.133 1.00 0.00 C ATOM 854 CE2 PHE A 60 8.847 13.264 -9.605 1.00 0.00 C ATOM 855 CZ PHE A 60 9.869 12.650 -10.303 1.00 0.00 C ATOM 0 H PHE A 60 6.471 8.755 -5.994 1.00 0.00 H new ATOM 0 HA PHE A 60 9.154 9.557 -6.615 1.00 0.00 H new ATOM 0 HB2 PHE A 60 7.066 9.487 -8.135 1.00 0.00 H new ATOM 0 HB3 PHE A 60 6.562 10.964 -7.339 1.00 0.00 H new ATOM 0 HD1 PHE A 60 9.502 9.511 -9.136 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.266 13.011 -8.194 1.00 0.00 H new ATOM 0 HE1 PHE A 60 10.901 10.816 -10.678 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.661 14.320 -9.737 1.00 0.00 H new ATOM 0 HZ PHE A 60 10.484 13.225 -10.980 1.00 0.00 H new ATOM 865 N ALA A 61 7.336 11.392 -4.593 1.00 0.00 N ATOM 866 CA ALA A 61 7.382 12.505 -3.653 1.00 0.00 C ATOM 867 C ALA A 61 7.534 12.006 -2.220 1.00 0.00 C ATOM 868 O ALA A 61 6.671 12.244 -1.373 1.00 0.00 O ATOM 869 CB ALA A 61 6.132 13.361 -3.786 1.00 0.00 C ATOM 0 H ALA A 61 6.475 10.847 -4.559 1.00 0.00 H new ATOM 0 HA ALA A 61 8.253 13.115 -3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.180 14.188 -3.078 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.067 13.755 -4.800 1.00 0.00 H new ATOM 0 HB3 ALA A 61 5.251 12.754 -3.575 1.00 0.00 H new ATOM 875 N THR A 62 8.636 11.312 -1.953 1.00 0.00 N ATOM 876 CA THR A 62 8.899 10.778 -0.622 1.00 0.00 C ATOM 877 C THR A 62 10.231 11.285 -0.080 1.00 0.00 C ATOM 878 O THR A 62 10.353 11.596 1.105 1.00 0.00 O ATOM 879 CB THR A 62 8.913 9.238 -0.628 1.00 0.00 C ATOM 880 OG1 THR A 62 8.664 8.741 0.692 1.00 0.00 O ATOM 881 CG2 THR A 62 10.249 8.710 -1.130 1.00 0.00 C ATOM 0 H THR A 62 9.361 11.107 -2.641 1.00 0.00 H new ATOM 0 HA THR A 62 8.092 11.124 0.023 1.00 0.00 H new ATOM 0 HB THR A 62 8.128 8.892 -1.301 1.00 0.00 H new ATOM 0 HG1 THR A 62 8.673 7.761 0.680 1.00 0.00 H new ATOM 0 HG21 THR A 62 10.235 7.620 -1.125 1.00 0.00 H new ATOM 0 HG22 THR A 62 10.423 9.066 -2.145 1.00 0.00 H new ATOM 0 HG23 THR A 62 11.048 9.065 -0.479 1.00 0.00 H new ATOM 889 N THR A 63 11.228 11.368 -0.955 1.00 0.00 N ATOM 890 CA THR A 63 12.551 11.837 -0.564 1.00 0.00 C ATOM 891 C THR A 63 12.455 12.984 0.436 1.00 0.00 C ATOM 892 O THR A 63 11.544 13.809 0.364 1.00 0.00 O ATOM 893 CB THR A 63 13.366 12.303 -1.785 1.00 0.00 C ATOM 894 OG1 THR A 63 13.434 11.254 -2.758 1.00 0.00 O ATOM 895 CG2 THR A 63 14.772 12.712 -1.374 1.00 0.00 C ATOM 0 H THR A 63 11.144 11.116 -1.940 1.00 0.00 H new ATOM 0 HA THR A 63 13.060 10.993 -0.098 1.00 0.00 H new ATOM 0 HB THR A 63 12.866 13.169 -2.219 1.00 0.00 H new ATOM 0 HG1 THR A 63 13.952 11.559 -3.532 1.00 0.00 H new ATOM 0 HG21 THR A 63 15.328 13.037 -2.253 1.00 0.00 H new ATOM 0 HG22 THR A 63 14.718 13.530 -0.656 1.00 0.00 H new ATOM 0 HG23 THR A 63 15.279 11.862 -0.918 1.00 0.00 H new ATOM 903 N THR A 64 13.400 13.031 1.369 1.00 0.00 N ATOM 904 CA THR A 64 13.421 14.076 2.384 1.00 0.00 C ATOM 905 C THR A 64 13.072 15.433 1.783 1.00 0.00 C ATOM 906 O THR A 64 13.344 15.693 0.610 1.00 0.00 O ATOM 907 CB THR A 64 14.799 14.169 3.066 1.00 0.00 C ATOM 908 OG1 THR A 64 15.186 12.885 3.566 1.00 0.00 O ATOM 909 CG2 THR A 64 14.772 15.176 4.206 1.00 0.00 C ATOM 0 H THR A 64 14.162 12.357 1.443 1.00 0.00 H new ATOM 0 HA THR A 64 12.672 13.808 3.129 1.00 0.00 H new ATOM 0 HB THR A 64 15.525 14.503 2.324 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.064 12.953 3.996 1.00 0.00 H new ATOM 0 HG21 THR A 64 15.756 15.224 4.672 1.00 0.00 H new ATOM 0 HG22 THR A 64 14.506 16.159 3.817 1.00 0.00 H new ATOM 0 HG23 THR A 64 14.034 14.867 4.947 1.00 0.00 H new ATOM 917 N LYS A 65 12.468 16.296 2.593 1.00 0.00 N ATOM 918 CA LYS A 65 12.082 17.628 2.142 1.00 0.00 C ATOM 919 C LYS A 65 13.077 18.676 2.629 1.00 0.00 C ATOM 920 O LYS A 65 13.310 18.814 3.830 1.00 0.00 O ATOM 921 CB LYS A 65 10.678 17.971 2.643 1.00 0.00 C ATOM 922 CG LYS A 65 10.144 19.287 2.103 1.00 0.00 C ATOM 923 CD LYS A 65 10.488 20.447 3.021 1.00 0.00 C ATOM 924 CE LYS A 65 9.601 20.463 4.256 1.00 0.00 C ATOM 925 NZ LYS A 65 8.210 20.886 3.935 1.00 0.00 N ATOM 0 H LYS A 65 12.235 16.097 3.566 1.00 0.00 H new ATOM 0 HA LYS A 65 12.083 17.630 1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 65 9.995 17.169 2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 65 10.690 18.013 3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 65 10.560 19.470 1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 65 9.062 19.222 1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.533 20.376 3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.376 21.386 2.479 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.584 19.469 4.704 1.00 0.00 H new ATOM 0 HE3 LYS A 65 10.024 21.140 4.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.699 21.097 4.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 8.235 21.737 3.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.723 20.120 3.427 1.00 0.00 H new ATOM 939 N ARG A 66 13.661 19.413 1.689 1.00 0.00 N ATOM 940 CA ARG A 66 14.631 20.449 2.024 1.00 0.00 C ATOM 941 C ARG A 66 14.056 21.421 3.049 1.00 0.00 C ATOM 942 O ARG A 66 14.470 22.578 3.123 1.00 0.00 O ATOM 943 CB ARG A 66 15.051 21.209 0.764 1.00 0.00 C ATOM 944 CG ARG A 66 15.827 20.359 -0.229 1.00 0.00 C ATOM 945 CD ARG A 66 17.182 19.950 0.326 1.00 0.00 C ATOM 946 NE ARG A 66 18.061 21.098 0.527 1.00 0.00 N ATOM 947 CZ ARG A 66 18.868 21.579 -0.413 1.00 0.00 C ATOM 948 NH1 ARG A 66 18.906 21.013 -1.612 1.00 0.00 N ATOM 949 NH2 ARG A 66 19.638 22.628 -0.154 1.00 0.00 N ATOM 0 H ARG A 66 13.479 19.312 0.690 1.00 0.00 H new ATOM 0 HA ARG A 66 15.506 19.966 2.458 1.00 0.00 H new ATOM 0 HB2 ARG A 66 14.161 21.604 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 66 15.662 22.065 1.052 1.00 0.00 H new ATOM 0 HG2 ARG A 66 15.250 19.468 -0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 66 15.965 20.916 -1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 66 17.043 19.430 1.274 1.00 0.00 H new ATOM 0 HD3 ARG A 66 17.656 19.246 -0.358 1.00 0.00 H new ATOM 0 HE ARG A 66 18.056 21.556 1.438 1.00 0.00 H new ATOM 0 HH11 ARG A 66 18.315 20.207 -1.814 1.00 0.00 H new ATOM 0 HH12 ARG A 66 19.526 21.384 -2.332 1.00 0.00 H new ATOM 0 HH21 ARG A 66 19.611 23.066 0.767 1.00 0.00 H new ATOM 0 HH22 ARG A 66 20.257 22.997 -0.876 1.00 0.00 H new TER 963 ARG A 66 HETATM 964 ZN ZN A 201 -4.575 -4.355 -12.447 1.00 0.00 ZN HETATM 965 ZN ZN A 401 -0.231 6.774 -3.279 1.00 0.00 ZN