USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 hydrogens (2 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 145:sc= -0.0177 (180deg=-0.255) USER MOD Single : A 3 MET CE :methyl 145:sc= -0.0296 (180deg=-1.42) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0282 USER MOD Single : A 11 ASN : amide:sc= -1.41 K(o=-1.4,f=-0.72) USER MOD Single : A 12 MET CE :methyl -150:sc= -5.53! (180deg=-7.39!) USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= 0.736 (180deg=0.688) USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 0.82 (180deg=0.766) USER MOD Single : A 23 ASN : amide:sc= -0.0669 K(o=-0.067,f=-1.1) USER MOD Single : A 25 LYS NZ :NH3+ -142:sc= -1.69 (180deg=-3.52!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 34 ASN : amide:sc= -3.19! C(o=-3.2!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.346 0.272 -0.975 1.00 0.00 N ATOM 2 CA MET A 1 1.643 0.204 -1.666 1.00 0.00 C ATOM 3 C MET A 1 2.243 1.608 -1.850 1.00 0.00 C ATOM 4 O MET A 1 1.583 2.623 -1.620 1.00 0.00 O ATOM 5 CB MET A 1 1.451 -0.502 -3.031 1.00 0.00 C ATOM 6 CG MET A 1 0.368 0.126 -3.938 1.00 0.00 C ATOM 7 SD MET A 1 0.796 1.792 -4.500 1.00 0.00 S ATOM 8 CE MET A 1 -0.688 2.178 -5.458 1.00 0.00 C ATOM 0 H1 MET A 1 -0.286 -0.465 -1.349 1.00 0.00 H new ATOM 0 H2 MET A 1 0.487 0.122 0.044 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.082 1.207 -1.131 1.00 0.00 H new ATOM 0 HA MET A 1 2.345 -0.370 -1.060 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.401 -0.495 -3.565 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.194 -1.546 -2.851 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.212 -0.515 -4.805 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.576 0.163 -3.395 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.597 3.178 -5.882 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.801 1.451 -6.263 1.00 0.00 H new ATOM 0 HE3 MET A 1 -1.562 2.138 -4.808 1.00 0.00 H new ATOM 20 N CYS A 2 3.512 1.664 -2.257 1.00 0.00 N ATOM 21 CA CYS A 2 4.199 2.932 -2.575 1.00 0.00 C ATOM 22 C CYS A 2 3.934 3.288 -4.047 1.00 0.00 C ATOM 23 O CYS A 2 3.752 4.447 -4.417 1.00 0.00 O ATOM 24 CB CYS A 2 5.714 2.762 -2.296 1.00 0.00 C ATOM 25 SG CYS A 2 6.611 4.336 -2.160 1.00 0.00 S ATOM 0 H CYS A 2 4.098 0.838 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 2 3.824 3.746 -1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.844 2.199 -1.372 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.158 2.169 -3.096 1.00 0.00 H new ATOM 30 N MET A 3 3.896 2.251 -4.887 1.00 0.00 N ATOM 31 CA MET A 3 3.565 2.360 -6.325 1.00 0.00 C ATOM 32 C MET A 3 3.252 0.945 -6.866 1.00 0.00 C ATOM 33 O MET A 3 3.119 0.010 -6.074 1.00 0.00 O ATOM 34 CB MET A 3 4.747 3.015 -7.095 1.00 0.00 C ATOM 35 CG MET A 3 6.083 2.244 -7.042 1.00 0.00 C ATOM 36 SD MET A 3 7.229 2.737 -8.358 1.00 0.00 S ATOM 37 CE MET A 3 7.268 4.536 -8.165 1.00 0.00 C ATOM 0 H MET A 3 4.096 1.295 -4.591 1.00 0.00 H new ATOM 0 HA MET A 3 2.690 2.995 -6.467 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.457 3.133 -8.139 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.909 4.016 -6.694 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.555 2.410 -6.074 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.884 1.175 -7.121 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.268 4.905 -8.395 1.00 0.00 H new ATOM 0 HE2 MET A 3 6.548 4.991 -8.846 1.00 0.00 H new ATOM 0 HE3 MET A 3 7.012 4.797 -7.138 1.00 0.00 H new ATOM 47 N PRO A 4 3.033 0.720 -8.168 1.00 0.00 N ATOM 48 CA PRO A 4 3.039 -0.652 -8.716 1.00 0.00 C ATOM 49 C PRO A 4 4.447 -1.250 -8.872 1.00 0.00 C ATOM 50 O PRO A 4 5.461 -0.554 -8.843 1.00 0.00 O ATOM 51 CB PRO A 4 2.361 -0.495 -10.087 1.00 0.00 C ATOM 52 CG PRO A 4 2.678 0.941 -10.478 1.00 0.00 C ATOM 53 CD PRO A 4 2.537 1.696 -9.151 1.00 0.00 C ATOM 0 HA PRO A 4 2.531 -1.345 -8.045 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.756 -1.205 -10.814 1.00 0.00 H new ATOM 0 HB3 PRO A 4 1.286 -0.666 -10.025 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.682 1.035 -10.892 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.986 1.317 -11.232 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.126 2.613 -9.143 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.503 1.979 -8.954 1.00 0.00 H new ATOM 61 N CYS A 5 4.493 -2.570 -9.058 1.00 0.00 N ATOM 62 CA CYS A 5 5.733 -3.318 -9.316 1.00 0.00 C ATOM 63 C CYS A 5 5.626 -3.942 -10.715 1.00 0.00 C ATOM 64 O CYS A 5 4.910 -4.918 -10.927 1.00 0.00 O ATOM 65 CB CYS A 5 5.905 -4.406 -8.226 1.00 0.00 C ATOM 66 SG CYS A 5 7.278 -5.555 -8.520 1.00 0.00 S ATOM 0 H CYS A 5 3.662 -3.161 -9.034 1.00 0.00 H new ATOM 0 HA CYS A 5 6.605 -2.665 -9.281 1.00 0.00 H new ATOM 0 HB2 CYS A 5 6.057 -3.917 -7.264 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.980 -4.977 -8.151 1.00 0.00 H new ATOM 71 N PHE A 6 6.330 -3.363 -11.690 1.00 0.00 N ATOM 72 CA PHE A 6 6.225 -3.783 -13.102 1.00 0.00 C ATOM 73 C PHE A 6 7.601 -4.206 -13.626 1.00 0.00 C ATOM 74 O PHE A 6 8.383 -3.389 -14.118 1.00 0.00 O ATOM 75 CB PHE A 6 5.683 -2.609 -13.961 1.00 0.00 C ATOM 76 CG PHE A 6 4.276 -2.217 -13.735 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.372 -3.049 -13.062 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.815 -1.026 -14.304 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.028 -2.689 -12.952 1.00 0.00 C ATOM 80 CE2 PHE A 6 2.469 -0.667 -14.198 1.00 0.00 C ATOM 81 CZ PHE A 6 1.575 -1.496 -13.521 1.00 0.00 C ATOM 0 H PHE A 6 6.985 -2.597 -11.533 1.00 0.00 H new ATOM 0 HA PHE A 6 5.540 -4.628 -13.169 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.312 -1.737 -13.782 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.798 -2.875 -15.012 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.717 -3.975 -12.626 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.503 -0.380 -14.828 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.338 -3.333 -12.427 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.120 0.254 -14.641 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.535 -1.217 -13.437 1.00 0.00 H new ATOM 91 N THR A 7 7.911 -5.498 -13.455 1.00 0.00 N ATOM 92 CA THR A 7 9.169 -6.109 -13.938 1.00 0.00 C ATOM 93 C THR A 7 9.212 -6.291 -15.476 1.00 0.00 C ATOM 94 O THR A 7 9.627 -7.321 -16.009 1.00 0.00 O ATOM 95 CB THR A 7 9.363 -7.468 -13.215 1.00 0.00 C ATOM 96 OG1 THR A 7 8.294 -8.351 -13.564 1.00 0.00 O ATOM 97 CG2 THR A 7 9.416 -7.326 -11.679 1.00 0.00 C ATOM 0 H THR A 7 7.297 -6.157 -12.976 1.00 0.00 H new ATOM 0 HA THR A 7 9.987 -5.428 -13.703 1.00 0.00 H new ATOM 0 HB THR A 7 10.323 -7.869 -13.541 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.417 -9.210 -13.109 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.553 -8.308 -11.227 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.249 -6.680 -11.402 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.483 -6.889 -11.322 1.00 0.00 H new ATOM 105 N THR A 8 8.758 -5.270 -16.196 1.00 0.00 N ATOM 106 CA THR A 8 8.921 -5.154 -17.655 1.00 0.00 C ATOM 107 C THR A 8 10.164 -4.297 -17.939 1.00 0.00 C ATOM 108 O THR A 8 10.977 -4.587 -18.817 1.00 0.00 O ATOM 109 CB THR A 8 7.660 -4.484 -18.258 1.00 0.00 C ATOM 110 OG1 THR A 8 7.448 -3.203 -17.655 1.00 0.00 O ATOM 111 CG2 THR A 8 6.385 -5.331 -18.068 1.00 0.00 C ATOM 0 H THR A 8 8.257 -4.483 -15.783 1.00 0.00 H new ATOM 0 HA THR A 8 9.045 -6.139 -18.105 1.00 0.00 H new ATOM 0 HB THR A 8 7.845 -4.385 -19.328 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.650 -2.787 -18.043 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.534 -4.812 -18.510 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.514 -6.297 -18.556 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.204 -5.483 -17.004 1.00 0.00 H new ATOM 119 N ASP A 9 10.298 -3.225 -17.156 1.00 0.00 N ATOM 120 CA ASP A 9 11.394 -2.257 -17.300 1.00 0.00 C ATOM 121 C ASP A 9 12.555 -2.667 -16.379 1.00 0.00 C ATOM 122 O ASP A 9 12.351 -2.823 -15.174 1.00 0.00 O ATOM 123 CB ASP A 9 10.825 -0.877 -16.863 1.00 0.00 C ATOM 124 CG ASP A 9 11.878 0.247 -16.826 1.00 0.00 C ATOM 125 OD1 ASP A 9 12.891 0.162 -17.514 1.00 0.00 O ATOM 126 OD2 ASP A 9 11.657 1.221 -16.109 1.00 0.00 O ATOM 0 H ASP A 9 9.649 -3.001 -16.401 1.00 0.00 H new ATOM 0 HA ASP A 9 11.767 -2.217 -18.323 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.026 -0.591 -17.547 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.378 -0.976 -15.874 1.00 0.00 H new ATOM 131 N PRO A 10 13.783 -2.850 -16.891 1.00 0.00 N ATOM 132 CA PRO A 10 14.955 -3.161 -16.049 1.00 0.00 C ATOM 133 C PRO A 10 15.376 -1.977 -15.163 1.00 0.00 C ATOM 134 O PRO A 10 16.406 -2.013 -14.488 1.00 0.00 O ATOM 135 CB PRO A 10 16.047 -3.516 -17.073 1.00 0.00 C ATOM 136 CG PRO A 10 15.670 -2.683 -18.291 1.00 0.00 C ATOM 137 CD PRO A 10 14.137 -2.771 -18.318 1.00 0.00 C ATOM 0 HA PRO A 10 14.752 -3.965 -15.342 1.00 0.00 H new ATOM 0 HB2 PRO A 10 17.041 -3.263 -16.705 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.053 -4.582 -17.301 1.00 0.00 H new ATOM 0 HG2 PRO A 10 16.012 -1.653 -18.195 1.00 0.00 H new ATOM 0 HG3 PRO A 10 16.112 -3.082 -19.204 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.691 -1.899 -18.796 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.793 -3.647 -18.868 1.00 0.00 H new ATOM 145 N ASN A 11 14.579 -0.904 -15.171 1.00 0.00 N ATOM 146 CA ASN A 11 14.752 0.229 -14.255 1.00 0.00 C ATOM 147 C ASN A 11 13.545 0.401 -13.314 1.00 0.00 C ATOM 148 O ASN A 11 13.618 1.177 -12.363 1.00 0.00 O ATOM 149 CB ASN A 11 15.019 1.493 -15.105 1.00 0.00 C ATOM 150 CG ASN A 11 14.758 2.784 -14.329 1.00 0.00 C ATOM 151 OD1 ASN A 11 15.594 3.286 -13.579 1.00 0.00 O ATOM 152 ND2 ASN A 11 13.546 3.306 -14.478 1.00 0.00 N ATOM 0 H ASN A 11 13.794 -0.796 -15.814 1.00 0.00 H new ATOM 0 HA ASN A 11 15.602 0.046 -13.598 1.00 0.00 H new ATOM 0 HB2 ASN A 11 16.053 1.483 -15.451 1.00 0.00 H new ATOM 0 HB3 ASN A 11 14.386 1.471 -15.992 1.00 0.00 H new ATOM 0 HD21 ASN A 11 13.286 4.147 -13.963 1.00 0.00 H new ATOM 0 HD22 ASN A 11 12.875 2.866 -15.108 1.00 0.00 H new ATOM 159 N MET A 12 12.420 -0.301 -13.530 1.00 0.00 N ATOM 160 CA MET A 12 11.290 -0.210 -12.579 1.00 0.00 C ATOM 161 C MET A 12 11.776 -0.557 -11.175 1.00 0.00 C ATOM 162 O MET A 12 11.357 0.056 -10.202 1.00 0.00 O ATOM 163 CB MET A 12 10.103 -1.123 -12.940 1.00 0.00 C ATOM 164 CG MET A 12 8.754 -0.624 -12.354 1.00 0.00 C ATOM 165 SD MET A 12 8.672 -0.358 -10.566 1.00 0.00 S ATOM 166 CE MET A 12 9.070 -2.023 -9.980 1.00 0.00 C ATOM 0 H MET A 12 12.266 -0.920 -14.326 1.00 0.00 H new ATOM 0 HA MET A 12 10.927 0.817 -12.629 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.019 -1.189 -14.025 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.302 -2.130 -12.574 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.499 0.314 -12.846 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.982 -1.345 -12.623 1.00 0.00 H new ATOM 0 HE1 MET A 12 8.575 -2.201 -9.025 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.727 -2.757 -10.709 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.149 -2.116 -9.852 1.00 0.00 H new ATOM 176 N ALA A 13 12.685 -1.526 -11.047 1.00 0.00 N ATOM 177 CA ALA A 13 13.227 -1.875 -9.720 1.00 0.00 C ATOM 178 C ALA A 13 13.780 -0.631 -9.013 1.00 0.00 C ATOM 179 O ALA A 13 13.573 -0.461 -7.817 1.00 0.00 O ATOM 180 CB ALA A 13 14.340 -2.931 -9.858 1.00 0.00 C ATOM 0 H ALA A 13 13.058 -2.075 -11.822 1.00 0.00 H new ATOM 0 HA ALA A 13 12.415 -2.286 -9.120 1.00 0.00 H new ATOM 0 HB1 ALA A 13 14.731 -3.179 -8.871 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.934 -3.829 -10.324 1.00 0.00 H new ATOM 0 HB3 ALA A 13 15.144 -2.533 -10.477 1.00 0.00 H new ATOM 186 N LYS A 14 14.449 0.263 -9.749 1.00 0.00 N ATOM 187 CA LYS A 14 14.951 1.532 -9.187 1.00 0.00 C ATOM 188 C LYS A 14 13.791 2.484 -8.865 1.00 0.00 C ATOM 189 O LYS A 14 13.792 3.147 -7.832 1.00 0.00 O ATOM 190 CB LYS A 14 15.919 2.235 -10.166 1.00 0.00 C ATOM 191 CG LYS A 14 17.231 1.465 -10.432 1.00 0.00 C ATOM 192 CD LYS A 14 17.057 0.204 -11.302 1.00 0.00 C ATOM 193 CE LYS A 14 18.392 -0.533 -11.534 1.00 0.00 C ATOM 194 NZ LYS A 14 18.140 -1.866 -12.105 1.00 0.00 N ATOM 0 H LYS A 14 14.658 0.135 -10.739 1.00 0.00 H new ATOM 0 HA LYS A 14 15.487 1.287 -8.270 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.406 2.392 -11.115 1.00 0.00 H new ATOM 0 HB3 LYS A 14 16.165 3.220 -9.770 1.00 0.00 H new ATOM 0 HG2 LYS A 14 17.940 2.134 -10.919 1.00 0.00 H new ATOM 0 HG3 LYS A 14 17.670 1.176 -9.477 1.00 0.00 H new ATOM 0 HD2 LYS A 14 16.350 -0.472 -10.822 1.00 0.00 H new ATOM 0 HD3 LYS A 14 16.627 0.485 -12.264 1.00 0.00 H new ATOM 0 HE2 LYS A 14 19.024 0.046 -12.207 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.932 -0.628 -10.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 19.041 -2.294 -12.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.687 -2.470 -11.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 17.513 -1.777 -12.930 1.00 0.00 H new ATOM 208 N LYS A 15 12.792 2.567 -9.747 1.00 0.00 N ATOM 209 CA LYS A 15 11.608 3.423 -9.518 1.00 0.00 C ATOM 210 C LYS A 15 10.871 3.044 -8.220 1.00 0.00 C ATOM 211 O LYS A 15 10.584 3.896 -7.379 1.00 0.00 O ATOM 212 CB LYS A 15 10.634 3.269 -10.715 1.00 0.00 C ATOM 213 CG LYS A 15 11.127 3.873 -12.052 1.00 0.00 C ATOM 214 CD LYS A 15 10.263 3.396 -13.246 1.00 0.00 C ATOM 215 CE LYS A 15 10.417 4.246 -14.530 1.00 0.00 C ATOM 216 NZ LYS A 15 9.857 3.507 -15.671 1.00 0.00 N ATOM 0 H LYS A 15 12.772 2.055 -10.629 1.00 0.00 H new ATOM 0 HA LYS A 15 11.949 4.454 -9.425 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.435 2.208 -10.866 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.685 3.737 -10.452 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.098 4.961 -11.993 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.166 3.590 -12.218 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.523 2.363 -13.476 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.215 3.402 -12.945 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.903 5.200 -14.412 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.469 4.470 -14.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.819 4.130 -16.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.459 2.685 -15.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.897 3.183 -15.437 1.00 0.00 H new ATOM 230 N CYS A 16 10.572 1.755 -8.044 1.00 0.00 N ATOM 231 CA CYS A 16 9.973 1.239 -6.799 1.00 0.00 C ATOM 232 C CYS A 16 10.895 1.451 -5.593 1.00 0.00 C ATOM 233 O CYS A 16 10.448 1.826 -4.508 1.00 0.00 O ATOM 234 CB CYS A 16 9.728 -0.274 -6.988 1.00 0.00 C ATOM 235 SG CYS A 16 9.255 -1.140 -5.469 1.00 0.00 S ATOM 0 H CYS A 16 10.735 1.039 -8.752 1.00 0.00 H new ATOM 0 HA CYS A 16 9.045 1.776 -6.603 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.945 -0.414 -7.733 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.633 -0.731 -7.388 1.00 0.00 H new ATOM 240 N ARG A 17 12.197 1.211 -5.768 1.00 0.00 N ATOM 241 CA ARG A 17 13.161 1.374 -4.667 1.00 0.00 C ATOM 242 C ARG A 17 13.139 2.815 -4.140 1.00 0.00 C ATOM 243 O ARG A 17 12.914 3.042 -2.953 1.00 0.00 O ATOM 244 CB ARG A 17 14.581 1.066 -5.204 1.00 0.00 C ATOM 245 CG ARG A 17 15.558 0.649 -4.100 1.00 0.00 C ATOM 246 CD ARG A 17 15.305 -0.778 -3.576 1.00 0.00 C ATOM 247 NE ARG A 17 16.144 -0.955 -2.384 1.00 0.00 N ATOM 248 CZ ARG A 17 16.322 -2.129 -1.783 1.00 0.00 C ATOM 249 NH1 ARG A 17 15.764 -3.242 -2.255 1.00 0.00 N ATOM 250 NH2 ARG A 17 17.081 -2.168 -0.693 1.00 0.00 N ATOM 0 H ARG A 17 12.609 0.906 -6.650 1.00 0.00 H new ATOM 0 HA ARG A 17 12.894 0.695 -3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.519 0.271 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.971 1.947 -5.713 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.577 0.714 -4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.482 1.353 -3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 17 14.252 -0.917 -3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 17 15.555 -1.518 -4.337 1.00 0.00 H new ATOM 0 HE ARG A 17 16.614 -0.137 -1.997 1.00 0.00 H new ATOM 0 HH11 ARG A 17 15.186 -3.206 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.915 -4.130 -1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 17 17.509 -1.313 -0.339 1.00 0.00 H new ATOM 0 HH22 ARG A 17 17.236 -3.053 -0.211 1.00 0.00 H new ATOM 264 N ASP A 18 13.341 3.790 -5.028 1.00 0.00 N ATOM 265 CA ASP A 18 13.405 5.220 -4.676 1.00 0.00 C ATOM 266 C ASP A 18 12.077 5.754 -4.130 1.00 0.00 C ATOM 267 O ASP A 18 12.052 6.730 -3.380 1.00 0.00 O ATOM 268 CB ASP A 18 13.820 6.025 -5.932 1.00 0.00 C ATOM 269 CG ASP A 18 15.211 5.621 -6.470 1.00 0.00 C ATOM 270 OD1 ASP A 18 15.938 4.872 -5.815 1.00 0.00 O ATOM 271 OD2 ASP A 18 15.560 6.077 -7.557 1.00 0.00 O ATOM 0 H ASP A 18 13.467 3.613 -6.025 1.00 0.00 H new ATOM 0 HA ASP A 18 14.141 5.337 -3.881 1.00 0.00 H new ATOM 0 HB2 ASP A 18 13.076 5.877 -6.715 1.00 0.00 H new ATOM 0 HB3 ASP A 18 13.823 7.088 -5.692 1.00 0.00 H new ATOM 276 N CYS A 19 10.952 5.154 -4.528 1.00 0.00 N ATOM 277 CA CYS A 19 9.666 5.440 -3.861 1.00 0.00 C ATOM 278 C CYS A 19 9.816 5.184 -2.352 1.00 0.00 C ATOM 279 O CYS A 19 9.426 6.002 -1.520 1.00 0.00 O ATOM 280 CB CYS A 19 8.582 4.523 -4.476 1.00 0.00 C ATOM 281 SG CYS A 19 6.884 4.991 -4.050 1.00 0.00 S ATOM 0 H CYS A 19 10.898 4.480 -5.292 1.00 0.00 H new ATOM 0 HA CYS A 19 9.374 6.480 -4.005 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.688 4.531 -5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.758 3.499 -4.146 1.00 0.00 H new ATOM 286 N CYS A 20 10.396 4.036 -1.998 1.00 0.00 N ATOM 287 CA CYS A 20 10.750 3.719 -0.599 1.00 0.00 C ATOM 288 C CYS A 20 12.067 4.376 -0.132 1.00 0.00 C ATOM 289 O CYS A 20 12.753 3.852 0.748 1.00 0.00 O ATOM 290 CB CYS A 20 10.939 2.194 -0.554 1.00 0.00 C ATOM 291 SG CYS A 20 11.098 1.474 1.098 1.00 0.00 S ATOM 0 H CYS A 20 10.635 3.300 -2.662 1.00 0.00 H new ATOM 0 HA CYS A 20 9.965 4.094 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.091 1.726 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.829 1.939 -1.129 1.00 0.00 H new ATOM 296 N GLY A 21 12.478 5.502 -0.721 1.00 0.00 N ATOM 297 CA GLY A 21 13.673 6.227 -0.241 1.00 0.00 C ATOM 298 C GLY A 21 14.982 5.515 -0.609 1.00 0.00 C ATOM 299 O GLY A 21 16.057 5.900 -0.152 1.00 0.00 O ATOM 0 H GLY A 21 12.013 5.932 -1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 21 13.679 7.231 -0.664 1.00 0.00 H new ATOM 0 HA3 GLY A 21 13.616 6.338 0.842 1.00 0.00 H new ATOM 303 N GLY A 22 14.903 4.474 -1.439 1.00 0.00 N ATOM 304 CA GLY A 22 16.073 3.676 -1.836 1.00 0.00 C ATOM 305 C GLY A 22 16.112 2.310 -1.139 1.00 0.00 C ATOM 306 O GLY A 22 17.116 1.604 -1.254 1.00 0.00 O ATOM 0 H GLY A 22 14.028 4.157 -1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.060 3.530 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.983 4.228 -1.600 1.00 0.00 H new ATOM 310 N ASN A 23 15.067 1.919 -0.387 1.00 0.00 N ATOM 311 CA ASN A 23 15.024 0.563 0.201 1.00 0.00 C ATOM 312 C ASN A 23 13.701 -0.182 -0.058 1.00 0.00 C ATOM 313 O ASN A 23 13.257 -0.988 0.762 1.00 0.00 O ATOM 314 CB ASN A 23 15.329 0.622 1.719 1.00 0.00 C ATOM 315 CG ASN A 23 16.787 1.022 1.962 1.00 0.00 C ATOM 316 OD1 ASN A 23 17.220 2.134 1.669 1.00 0.00 O ATOM 317 ND2 ASN A 23 17.581 0.104 2.505 1.00 0.00 N ATOM 0 H ASN A 23 14.259 2.504 -0.174 1.00 0.00 H new ATOM 0 HA ASN A 23 15.798 -0.014 -0.305 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.665 1.339 2.201 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.133 -0.349 2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.562 0.319 2.683 1.00 0.00 H new ATOM 0 HD22 ASN A 23 17.209 -0.815 2.744 1.00 0.00 H new ATOM 324 N GLY A 24 13.045 0.055 -1.198 1.00 0.00 N ATOM 325 CA GLY A 24 11.764 -0.628 -1.481 1.00 0.00 C ATOM 326 C GLY A 24 11.924 -2.106 -1.843 1.00 0.00 C ATOM 327 O GLY A 24 13.025 -2.605 -2.078 1.00 0.00 O ATOM 0 H GLY A 24 13.362 0.695 -1.926 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.117 -0.545 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 24 11.261 -0.114 -2.301 1.00 0.00 H new ATOM 331 N LYS A 25 10.798 -2.815 -1.912 1.00 0.00 N ATOM 332 CA LYS A 25 10.782 -4.271 -2.124 1.00 0.00 C ATOM 333 C LYS A 25 9.615 -4.631 -3.059 1.00 0.00 C ATOM 334 O LYS A 25 8.437 -4.509 -2.722 1.00 0.00 O ATOM 335 CB LYS A 25 10.635 -4.948 -0.735 1.00 0.00 C ATOM 336 CG LYS A 25 11.867 -4.685 0.175 1.00 0.00 C ATOM 337 CD LYS A 25 11.649 -4.843 1.698 1.00 0.00 C ATOM 338 CE LYS A 25 11.241 -6.254 2.164 1.00 0.00 C ATOM 339 NZ LYS A 25 9.869 -6.539 1.728 1.00 0.00 N ATOM 0 H LYS A 25 9.870 -2.402 -1.823 1.00 0.00 H new ATOM 0 HA LYS A 25 11.701 -4.619 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.736 -4.576 -0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.505 -6.022 -0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.665 -5.363 -0.127 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.221 -3.672 -0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.569 -4.561 2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.880 -4.138 2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.926 -6.996 1.753 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.310 -6.324 3.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.373 -7.072 2.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.368 -5.645 1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.892 -7.102 0.854 1.00 0.00 H new ATOM 353 N CYS A 26 9.954 -5.085 -4.266 1.00 0.00 N ATOM 354 CA CYS A 26 8.977 -5.231 -5.362 1.00 0.00 C ATOM 355 C CYS A 26 8.233 -6.568 -5.212 1.00 0.00 C ATOM 356 O CYS A 26 8.816 -7.647 -5.326 1.00 0.00 O ATOM 357 CB CYS A 26 9.782 -5.189 -6.686 1.00 0.00 C ATOM 358 SG CYS A 26 8.950 -4.490 -8.143 1.00 0.00 S ATOM 0 H CYS A 26 10.903 -5.362 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 26 8.231 -4.436 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.692 -4.616 -6.510 1.00 0.00 H new ATOM 0 HB3 CYS A 26 10.088 -6.207 -6.928 1.00 0.00 H new ATOM 363 N PHE A 27 6.923 -6.496 -4.969 1.00 0.00 N ATOM 364 CA PHE A 27 6.094 -7.658 -4.601 1.00 0.00 C ATOM 365 C PHE A 27 5.097 -7.977 -5.722 1.00 0.00 C ATOM 366 O PHE A 27 3.896 -7.709 -5.636 1.00 0.00 O ATOM 367 CB PHE A 27 5.300 -7.355 -3.300 1.00 0.00 C ATOM 368 CG PHE A 27 6.051 -7.345 -2.032 1.00 0.00 C ATOM 369 CD1 PHE A 27 7.440 -7.475 -1.971 1.00 0.00 C ATOM 370 CD2 PHE A 27 5.311 -7.274 -0.850 1.00 0.00 C ATOM 371 CE1 PHE A 27 8.080 -7.560 -0.731 1.00 0.00 C ATOM 372 CE2 PHE A 27 5.947 -7.349 0.387 1.00 0.00 C ATOM 373 CZ PHE A 27 7.330 -7.501 0.447 1.00 0.00 C ATOM 0 H PHE A 27 6.397 -5.623 -5.021 1.00 0.00 H new ATOM 0 HA PHE A 27 6.753 -8.512 -4.443 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.823 -6.382 -3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.502 -8.093 -3.213 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.020 -7.510 -2.882 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.238 -7.160 -0.895 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.153 -7.671 -0.683 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.369 -7.289 1.297 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.824 -7.573 1.405 1.00 0.00 H new ATOM 383 N GLY A 28 5.617 -8.524 -6.818 1.00 0.00 N ATOM 384 CA GLY A 28 4.774 -8.992 -7.930 1.00 0.00 C ATOM 385 C GLY A 28 4.106 -7.837 -8.670 1.00 0.00 C ATOM 386 O GLY A 28 4.788 -7.092 -9.367 1.00 0.00 O ATOM 0 H GLY A 28 6.617 -8.657 -6.966 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.383 -9.566 -8.629 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.009 -9.666 -7.545 1.00 0.00 H new ATOM 390 N PRO A 29 2.784 -7.666 -8.566 1.00 0.00 N ATOM 391 CA PRO A 29 2.069 -6.533 -9.176 1.00 0.00 C ATOM 392 C PRO A 29 2.242 -5.218 -8.403 1.00 0.00 C ATOM 393 O PRO A 29 1.996 -4.143 -8.950 1.00 0.00 O ATOM 394 CB PRO A 29 0.604 -6.991 -9.145 1.00 0.00 C ATOM 395 CG PRO A 29 0.533 -7.824 -7.874 1.00 0.00 C ATOM 396 CD PRO A 29 1.858 -8.597 -7.896 1.00 0.00 C ATOM 0 HA PRO A 29 2.447 -6.308 -10.173 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -0.083 -6.145 -9.112 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.346 -7.577 -10.027 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.445 -7.199 -6.986 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -0.326 -8.495 -7.878 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.195 -8.845 -6.890 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.767 -9.536 -8.442 1.00 0.00 H new ATOM 404 N GLN A 30 2.616 -5.290 -7.117 1.00 0.00 N ATOM 405 CA GLN A 30 2.665 -4.078 -6.265 1.00 0.00 C ATOM 406 C GLN A 30 4.060 -3.800 -5.700 1.00 0.00 C ATOM 407 O GLN A 30 4.777 -4.720 -5.324 1.00 0.00 O ATOM 408 CB GLN A 30 1.675 -4.227 -5.091 1.00 0.00 C ATOM 409 CG GLN A 30 0.202 -4.311 -5.544 1.00 0.00 C ATOM 410 CD GLN A 30 -0.711 -4.346 -4.317 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.735 -3.422 -3.505 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.487 -5.414 -4.159 1.00 0.00 N ATOM 0 H GLN A 30 2.885 -6.153 -6.645 1.00 0.00 H new ATOM 0 HA GLN A 30 2.393 -3.237 -6.903 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.926 -5.124 -4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.793 -3.380 -4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.046 -3.454 -6.170 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.048 -5.204 -6.150 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.456 -6.172 -4.841 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.113 -5.475 -3.356 1.00 0.00 H new ATOM 421 N CYS A 31 4.457 -2.531 -5.598 1.00 0.00 N ATOM 422 CA CYS A 31 5.726 -2.139 -4.958 1.00 0.00 C ATOM 423 C CYS A 31 5.471 -1.796 -3.490 1.00 0.00 C ATOM 424 O CYS A 31 4.745 -0.844 -3.201 1.00 0.00 O ATOM 425 CB CYS A 31 6.243 -0.867 -5.662 1.00 0.00 C ATOM 426 SG CYS A 31 7.653 -0.096 -4.831 1.00 0.00 S ATOM 0 H CYS A 31 3.914 -1.744 -5.953 1.00 0.00 H new ATOM 0 HA CYS A 31 6.447 -2.954 -5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.528 -1.119 -6.684 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.431 -0.143 -5.727 1.00 0.00 H new ATOM 431 N LEU A 32 6.045 -2.544 -2.541 1.00 0.00 N ATOM 432 CA LEU A 32 5.821 -2.251 -1.112 1.00 0.00 C ATOM 433 C LEU A 32 7.143 -1.879 -0.427 1.00 0.00 C ATOM 434 O LEU A 32 8.168 -2.537 -0.603 1.00 0.00 O ATOM 435 CB LEU A 32 5.166 -3.465 -0.410 1.00 0.00 C ATOM 436 CG LEU A 32 3.650 -3.645 -0.705 1.00 0.00 C ATOM 437 CD1 LEU A 32 3.314 -3.935 -2.182 1.00 0.00 C ATOM 438 CD2 LEU A 32 3.027 -4.725 0.200 1.00 0.00 C ATOM 0 H LEU A 32 6.655 -3.340 -2.725 1.00 0.00 H new ATOM 0 HA LEU A 32 5.144 -1.401 -1.033 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.692 -4.370 -0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.303 -3.363 0.666 1.00 0.00 H new ATOM 0 HG LEU A 32 3.207 -2.675 -0.479 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.236 -4.046 -2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.661 -3.109 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.808 -4.855 -2.494 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.967 -4.826 -0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.529 -5.677 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.144 -4.436 1.245 1.00 0.00 H new ATOM 450 N CYS A 33 7.122 -0.811 0.371 1.00 0.00 N ATOM 451 CA CYS A 33 8.340 -0.291 1.021 1.00 0.00 C ATOM 452 C CYS A 33 8.592 -0.989 2.367 1.00 0.00 C ATOM 453 O CYS A 33 7.684 -1.605 2.931 1.00 0.00 O ATOM 454 CB CYS A 33 8.092 1.216 1.257 1.00 0.00 C ATOM 455 SG CYS A 33 9.444 2.096 2.070 1.00 0.00 S ATOM 0 H CYS A 33 6.276 -0.284 0.587 1.00 0.00 H new ATOM 0 HA CYS A 33 9.215 -0.470 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.896 1.691 0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.191 1.330 1.859 1.00 0.00 H new ATOM 460 N ASN A 34 9.817 -0.901 2.901 1.00 0.00 N ATOM 461 CA ASN A 34 10.106 -1.422 4.255 1.00 0.00 C ATOM 462 C ASN A 34 9.768 -0.384 5.336 1.00 0.00 C ATOM 463 O ASN A 34 10.528 -0.140 6.275 1.00 0.00 O ATOM 464 CB ASN A 34 11.583 -1.885 4.344 1.00 0.00 C ATOM 465 CG ASN A 34 12.610 -0.783 4.022 1.00 0.00 C ATOM 466 OD1 ASN A 34 13.791 -1.080 3.859 1.00 0.00 O ATOM 467 ND2 ASN A 34 12.240 0.497 3.958 1.00 0.00 N ATOM 0 H ASN A 34 10.618 -0.481 2.429 1.00 0.00 H new ATOM 0 HA ASN A 34 9.469 -2.287 4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 34 11.774 -2.262 5.349 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.733 -2.718 3.657 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.935 1.220 3.775 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.262 0.752 4.092 1.00 0.00 H new ATOM 474 N ARG A 35 8.567 0.187 5.203 1.00 0.00 N ATOM 475 CA ARG A 35 8.070 1.309 6.029 1.00 0.00 C ATOM 476 C ARG A 35 8.867 2.599 5.724 1.00 0.00 C ATOM 477 O ARG A 35 9.935 2.620 5.113 1.00 0.00 O ATOM 478 CB ARG A 35 8.186 0.949 7.531 1.00 0.00 C ATOM 479 CG ARG A 35 7.295 1.802 8.459 1.00 0.00 C ATOM 480 CD ARG A 35 7.422 1.429 9.953 1.00 0.00 C ATOM 481 NE ARG A 35 8.746 1.813 10.485 1.00 0.00 N ATOM 482 CZ ARG A 35 9.822 1.029 10.384 1.00 0.00 C ATOM 483 NH1 ARG A 35 9.765 -0.168 9.798 1.00 0.00 N ATOM 484 NH2 ARG A 35 10.980 1.458 10.877 1.00 0.00 N ATOM 0 H ARG A 35 7.892 -0.120 4.503 1.00 0.00 H new ATOM 0 HA ARG A 35 7.022 1.487 5.787 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.926 -0.101 7.662 1.00 0.00 H new ATOM 0 HB3 ARG A 35 9.225 1.061 7.840 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.554 2.853 8.332 1.00 0.00 H new ATOM 0 HG3 ARG A 35 6.255 1.691 8.153 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.638 1.928 10.524 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.273 0.356 10.077 1.00 0.00 H new ATOM 0 HE ARG A 35 8.842 2.716 10.949 1.00 0.00 H new ATOM 0 HH11 ARG A 35 8.883 -0.506 9.413 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.603 -0.746 9.735 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.036 2.373 11.324 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.812 0.872 10.808 1.00 0.00 H new HETATM 498 N NH2 A 36 8.323 3.724 6.181 1.00 0.00 N TER 501 NH2 A 36