USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 265 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 39 SER OG : rot 170:sc= -0.415 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.15 K(o=-2.6,f=-6.4!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.32) USER MOD Single : A 7 GLN : amide:sc= -1.3 K(o=-1.3,f=-5.6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.016) USER MOD Single : A 21 LYS NZ :NH3+ 138:sc= 0.683 (180deg=0.0291) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.123 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -41:sc= 0.731 USER MOD Single : A 38 GLN : amide:sc= -0.83 X(o=-0.83,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.506 5.876 7.189 1.00 60.44 N ATOM 2 CA ALA A 1 -4.774 4.482 6.860 1.00 71.00 C ATOM 3 C ALA A 1 -5.741 4.371 5.686 1.00 52.24 C ATOM 4 O ALA A 1 -6.895 4.789 5.780 1.00 45.13 O ATOM 5 CB ALA A 1 -5.328 3.750 8.073 1.00 22.00 C ATOM 0 H1 ALA A 1 -3.845 5.923 7.991 1.00 60.44 H new ATOM 0 H2 ALA A 1 -4.085 6.352 6.366 1.00 60.44 H new ATOM 0 H3 ALA A 1 -5.396 6.349 7.446 1.00 60.44 H new ATOM 0 HA ALA A 1 -3.833 4.017 6.567 1.00 71.00 H new ATOM 0 HB1 ALA A 1 -5.523 2.710 7.812 1.00 22.00 H new ATOM 0 HB2 ALA A 1 -4.602 3.790 8.885 1.00 22.00 H new ATOM 0 HB3 ALA A 1 -6.256 4.225 8.392 1.00 22.00 H new ATOM 11 N GLN A 2 -5.263 3.806 4.582 1.00 73.34 N ATOM 12 CA GLN A 2 -6.087 3.643 3.389 1.00 4.24 C ATOM 13 C GLN A 2 -5.872 2.269 2.764 1.00 51.52 C ATOM 14 O GLN A 2 -4.776 1.713 2.826 1.00 33.01 O ATOM 15 CB GLN A 2 -5.767 4.737 2.370 1.00 33.05 C ATOM 16 CG GLN A 2 -4.280 4.902 2.101 1.00 62.02 C ATOM 17 CD GLN A 2 -3.721 6.187 2.680 1.00 55.22 C ATOM 18 OE1 GLN A 2 -2.931 6.164 3.623 1.00 11.23 O ATOM 19 NE2 GLN A 2 -4.132 7.318 2.117 1.00 33.31 N ATOM 0 H GLN A 2 -4.310 3.454 4.488 1.00 73.34 H new ATOM 0 HA GLN A 2 -7.133 3.727 3.685 1.00 4.24 H new ATOM 0 HB2 GLN A 2 -6.274 4.508 1.433 1.00 33.05 H new ATOM 0 HB3 GLN A 2 -6.170 5.684 2.728 1.00 33.05 H new ATOM 0 HG2 GLN A 2 -3.742 4.053 2.523 1.00 62.02 H new ATOM 0 HG3 GLN A 2 -4.105 4.887 1.025 1.00 62.02 H new ATOM 0 HE21 GLN A 2 -4.788 7.290 1.337 1.00 33.31 H new ATOM 0 HE22 GLN A 2 -3.791 8.214 2.465 1.00 33.31 H new ATOM 28 N ARG A 3 -6.927 1.727 2.163 1.00 24.40 N ATOM 29 CA ARG A 3 -6.853 0.417 1.527 1.00 31.12 C ATOM 30 C ARG A 3 -6.620 0.553 0.026 1.00 53.04 C ATOM 31 O ARG A 3 -7.123 1.480 -0.610 1.00 64.33 O ATOM 32 CB ARG A 3 -8.138 -0.372 1.785 1.00 53.35 C ATOM 33 CG ARG A 3 -8.209 -0.985 3.174 1.00 31.33 C ATOM 34 CD ARG A 3 -9.308 -0.349 4.010 1.00 73.50 C ATOM 35 NE ARG A 3 -9.096 1.084 4.193 1.00 21.11 N ATOM 36 CZ ARG A 3 -9.943 1.875 4.843 1.00 14.41 C ATOM 37 NH1 ARG A 3 -11.052 1.375 5.368 1.00 15.40 N ATOM 38 NH2 ARG A 3 -9.681 3.170 4.968 1.00 61.22 N ATOM 0 H ARG A 3 -7.842 2.174 2.103 1.00 24.40 H new ATOM 0 HA ARG A 3 -6.010 -0.122 1.960 1.00 31.12 H new ATOM 0 HB2 ARG A 3 -8.994 0.288 1.645 1.00 53.35 H new ATOM 0 HB3 ARG A 3 -8.222 -1.165 1.042 1.00 53.35 H new ATOM 0 HG2 ARG A 3 -8.388 -2.057 3.091 1.00 31.33 H new ATOM 0 HG3 ARG A 3 -7.250 -0.860 3.677 1.00 31.33 H new ATOM 0 HD2 ARG A 3 -10.272 -0.514 3.528 1.00 73.50 H new ATOM 0 HD3 ARG A 3 -9.351 -0.836 4.984 1.00 73.50 H new ATOM 0 HE ARG A 3 -8.252 1.501 3.800 1.00 21.11 H new ATOM 0 HH11 ARG A 3 -11.257 0.380 5.274 1.00 15.40 H new ATOM 0 HH12 ARG A 3 -11.700 1.985 5.866 1.00 15.40 H new ATOM 0 HH21 ARG A 3 -8.829 3.559 4.565 1.00 61.22 H new ATOM 0 HH22 ARG A 3 -10.332 3.776 5.467 1.00 61.22 H new ATOM 52 N CYS A 4 -5.855 -0.377 -0.536 1.00 23.10 N ATOM 53 CA CYS A 4 -5.553 -0.361 -1.962 1.00 52.04 C ATOM 54 C CYS A 4 -5.545 -1.775 -2.533 1.00 13.35 C ATOM 55 O CYS A 4 -5.873 -2.738 -1.839 1.00 3.12 O ATOM 56 CB CYS A 4 -4.201 0.309 -2.212 1.00 61.34 C ATOM 57 SG CYS A 4 -2.884 -0.228 -1.074 1.00 62.00 S ATOM 0 H CYS A 4 -5.433 -1.152 -0.025 1.00 23.10 H new ATOM 0 HA CYS A 4 -6.333 0.211 -2.465 1.00 52.04 H new ATOM 0 HB2 CYS A 4 -3.889 0.102 -3.236 1.00 61.34 H new ATOM 0 HB3 CYS A 4 -4.322 1.389 -2.128 1.00 61.34 H new ATOM 62 N GLY A 5 -5.167 -1.895 -3.802 1.00 51.22 N ATOM 63 CA GLY A 5 -5.123 -3.195 -4.444 1.00 3.24 C ATOM 64 C GLY A 5 -6.494 -3.832 -4.560 1.00 1.42 C ATOM 65 O GLY A 5 -7.499 -3.135 -4.705 1.00 4.54 O ATOM 0 H GLY A 5 -4.890 -1.114 -4.397 1.00 51.22 H new ATOM 0 HA2 GLY A 5 -4.689 -3.091 -5.438 1.00 3.24 H new ATOM 0 HA3 GLY A 5 -4.466 -3.855 -3.877 1.00 3.24 H new ATOM 69 N ASP A 6 -6.536 -5.158 -4.498 1.00 63.21 N ATOM 70 CA ASP A 6 -7.793 -5.889 -4.597 1.00 14.02 C ATOM 71 C ASP A 6 -8.759 -5.462 -3.496 1.00 51.13 C ATOM 72 O ASP A 6 -9.969 -5.653 -3.611 1.00 40.30 O ATOM 73 CB ASP A 6 -7.541 -7.395 -4.516 1.00 22.11 C ATOM 74 CG ASP A 6 -8.810 -8.206 -4.696 1.00 23.24 C ATOM 75 OD1 ASP A 6 -9.332 -8.723 -3.686 1.00 73.31 O ATOM 76 OD2 ASP A 6 -9.281 -8.321 -5.846 1.00 20.24 O ATOM 0 H ASP A 6 -5.713 -5.749 -4.380 1.00 63.21 H new ATOM 0 HA ASP A 6 -8.244 -5.656 -5.562 1.00 14.02 H new ATOM 0 HB2 ASP A 6 -6.819 -7.681 -5.281 1.00 22.11 H new ATOM 0 HB3 ASP A 6 -7.094 -7.634 -3.551 1.00 22.11 H new ATOM 82 N GLN A 7 -8.214 -4.885 -2.430 1.00 20.34 N ATOM 83 CA GLN A 7 -9.028 -4.434 -1.307 1.00 65.24 C ATOM 84 C GLN A 7 -9.644 -3.068 -1.596 1.00 34.14 C ATOM 85 O GLN A 7 -10.366 -2.515 -0.768 1.00 22.11 O ATOM 86 CB GLN A 7 -8.183 -4.365 -0.034 1.00 1.41 C ATOM 87 CG GLN A 7 -7.976 -5.716 0.633 1.00 74.34 C ATOM 88 CD GLN A 7 -7.358 -6.738 -0.301 1.00 71.05 C ATOM 89 OE1 GLN A 7 -6.408 -6.440 -1.025 1.00 24.20 O ATOM 90 NE2 GLN A 7 -7.896 -7.952 -0.290 1.00 23.44 N ATOM 0 H GLN A 7 -7.214 -4.719 -2.320 1.00 20.34 H new ATOM 0 HA GLN A 7 -9.834 -5.153 -1.162 1.00 65.24 H new ATOM 0 HB2 GLN A 7 -7.211 -3.936 -0.276 1.00 1.41 H new ATOM 0 HB3 GLN A 7 -8.662 -3.689 0.674 1.00 1.41 H new ATOM 0 HG2 GLN A 7 -7.335 -5.592 1.506 1.00 74.34 H new ATOM 0 HG3 GLN A 7 -8.934 -6.090 0.993 1.00 74.34 H new ATOM 0 HE21 GLN A 7 -8.683 -8.156 0.326 1.00 23.44 H new ATOM 0 HE22 GLN A 7 -7.522 -8.681 -0.898 1.00 23.44 H new ATOM 99 N ALA A 8 -9.354 -2.532 -2.777 1.00 1.31 N ATOM 100 CA ALA A 8 -9.881 -1.233 -3.176 1.00 61.23 C ATOM 101 C ALA A 8 -10.288 -1.233 -4.646 1.00 12.33 C ATOM 102 O ALA A 8 -10.161 -0.221 -5.335 1.00 21.31 O ATOM 103 CB ALA A 8 -8.854 -0.142 -2.911 1.00 41.21 C ATOM 0 H ALA A 8 -8.757 -2.977 -3.474 1.00 1.31 H new ATOM 0 HA ALA A 8 -10.771 -1.032 -2.580 1.00 61.23 H new ATOM 0 HB1 ALA A 8 -9.261 0.823 -3.214 1.00 41.21 H new ATOM 0 HB2 ALA A 8 -8.615 -0.117 -1.848 1.00 41.21 H new ATOM 0 HB3 ALA A 8 -7.948 -0.349 -3.481 1.00 41.21 H new ATOM 109 N ARG A 9 -10.777 -2.375 -5.119 1.00 44.22 N ATOM 110 CA ARG A 9 -11.201 -2.506 -6.508 1.00 63.31 C ATOM 111 C ARG A 9 -10.044 -2.217 -7.459 1.00 4.10 C ATOM 112 O ARG A 9 -10.247 -1.730 -8.571 1.00 14.15 O ATOM 113 CB ARG A 9 -12.365 -1.558 -6.800 1.00 54.20 C ATOM 114 CG ARG A 9 -13.157 -1.932 -8.043 1.00 41.42 C ATOM 115 CD ARG A 9 -14.641 -2.071 -7.736 1.00 23.10 C ATOM 116 NE ARG A 9 -15.297 -3.021 -8.630 1.00 73.01 N ATOM 117 CZ ARG A 9 -15.101 -4.334 -8.580 1.00 42.31 C ATOM 118 NH1 ARG A 9 -14.273 -4.849 -7.683 1.00 33.43 N ATOM 119 NH2 ARG A 9 -15.736 -5.133 -9.428 1.00 3.44 N ATOM 0 H ARG A 9 -10.889 -3.222 -4.562 1.00 44.22 H new ATOM 0 HA ARG A 9 -11.530 -3.533 -6.666 1.00 63.31 H new ATOM 0 HB2 ARG A 9 -13.037 -1.545 -5.942 1.00 54.20 H new ATOM 0 HB3 ARG A 9 -11.978 -0.546 -6.917 1.00 54.20 H new ATOM 0 HG2 ARG A 9 -13.013 -1.172 -8.811 1.00 41.42 H new ATOM 0 HG3 ARG A 9 -12.779 -2.870 -8.449 1.00 41.42 H new ATOM 0 HD2 ARG A 9 -14.769 -2.397 -6.704 1.00 23.10 H new ATOM 0 HD3 ARG A 9 -15.123 -1.097 -7.825 1.00 23.10 H new ATOM 0 HE ARG A 9 -15.941 -2.656 -9.332 1.00 73.01 H new ATOM 0 HH11 ARG A 9 -13.785 -4.237 -7.029 1.00 33.43 H new ATOM 0 HH12 ARG A 9 -14.124 -5.857 -7.646 1.00 33.43 H new ATOM 0 HH21 ARG A 9 -16.375 -4.739 -10.119 1.00 3.44 H new ATOM 0 HH22 ARG A 9 -15.585 -6.141 -9.389 1.00 3.44 H new ATOM 133 N GLY A 10 -8.828 -2.518 -7.013 1.00 1.21 N ATOM 134 CA GLY A 10 -7.656 -2.283 -7.836 1.00 24.24 C ATOM 135 C GLY A 10 -7.209 -0.835 -7.808 1.00 74.01 C ATOM 136 O GLY A 10 -6.546 -0.365 -8.732 1.00 71.04 O ATOM 0 H GLY A 10 -8.634 -2.921 -6.096 1.00 1.21 H new ATOM 0 HA2 GLY A 10 -6.840 -2.919 -7.491 1.00 24.24 H new ATOM 0 HA3 GLY A 10 -7.874 -2.573 -8.864 1.00 24.24 H new ATOM 140 N ALA A 11 -7.574 -0.125 -6.746 1.00 10.53 N ATOM 141 CA ALA A 11 -7.207 1.278 -6.601 1.00 71.31 C ATOM 142 C ALA A 11 -5.756 1.422 -6.153 1.00 53.01 C ATOM 143 O ALA A 11 -5.288 0.688 -5.283 1.00 15.22 O ATOM 144 CB ALA A 11 -8.137 1.968 -5.615 1.00 45.32 C ATOM 0 H ALA A 11 -8.124 -0.499 -5.973 1.00 10.53 H new ATOM 0 HA ALA A 11 -7.309 1.757 -7.575 1.00 71.31 H new ATOM 0 HB1 ALA A 11 -7.851 3.015 -5.517 1.00 45.32 H new ATOM 0 HB2 ALA A 11 -9.163 1.905 -5.977 1.00 45.32 H new ATOM 0 HB3 ALA A 11 -8.064 1.479 -4.643 1.00 45.32 H new ATOM 150 N LYS A 12 -5.048 2.373 -6.754 1.00 55.10 N ATOM 151 CA LYS A 12 -3.650 2.614 -6.417 1.00 13.23 C ATOM 152 C LYS A 12 -3.519 3.777 -5.439 1.00 64.31 C ATOM 153 O LYS A 12 -4.430 4.594 -5.305 1.00 75.03 O ATOM 154 CB LYS A 12 -2.842 2.905 -7.683 1.00 72.25 C ATOM 155 CG LYS A 12 -2.665 1.695 -8.584 1.00 34.42 C ATOM 156 CD LYS A 12 -2.458 2.103 -10.033 1.00 1.12 C ATOM 157 CE LYS A 12 -1.424 1.221 -10.717 1.00 72.33 C ATOM 158 NZ LYS A 12 -0.678 1.960 -11.773 1.00 33.53 N ATOM 0 H LYS A 12 -5.420 2.989 -7.477 1.00 55.10 H new ATOM 0 HA LYS A 12 -3.257 1.716 -5.941 1.00 13.23 H new ATOM 0 HB2 LYS A 12 -3.337 3.697 -8.245 1.00 72.25 H new ATOM 0 HB3 LYS A 12 -1.860 3.282 -7.398 1.00 72.25 H new ATOM 0 HG2 LYS A 12 -1.811 1.110 -8.244 1.00 34.42 H new ATOM 0 HG3 LYS A 12 -3.542 1.052 -8.508 1.00 34.42 H new ATOM 0 HD2 LYS A 12 -3.405 2.039 -10.569 1.00 1.12 H new ATOM 0 HD3 LYS A 12 -2.137 3.144 -10.077 1.00 1.12 H new ATOM 0 HE2 LYS A 12 -0.722 0.841 -9.975 1.00 72.33 H new ATOM 0 HE3 LYS A 12 -1.919 0.357 -11.159 1.00 72.33 H new ATOM 0 HZ1 LYS A 12 0.017 1.325 -12.216 1.00 33.53 H new ATOM 0 HZ2 LYS A 12 -1.345 2.301 -12.495 1.00 33.53 H new ATOM 0 HZ3 LYS A 12 -0.185 2.770 -11.347 1.00 33.53 H new ATOM 172 N CYS A 13 -2.380 3.847 -4.759 1.00 0.34 N ATOM 173 CA CYS A 13 -2.128 4.910 -3.794 1.00 41.20 C ATOM 174 C CYS A 13 -1.140 5.930 -4.353 1.00 2.01 C ATOM 175 O CYS A 13 -0.370 5.646 -5.271 1.00 25.23 O ATOM 176 CB CYS A 13 -1.589 4.325 -2.487 1.00 52.41 C ATOM 177 SG CYS A 13 -2.876 3.637 -1.395 1.00 45.31 S ATOM 0 H CYS A 13 -1.616 3.179 -4.859 1.00 0.34 H new ATOM 0 HA CYS A 13 -3.073 5.416 -3.595 1.00 41.20 H new ATOM 0 HB2 CYS A 13 -0.869 3.541 -2.722 1.00 52.41 H new ATOM 0 HB3 CYS A 13 -1.048 5.103 -1.948 1.00 52.41 H new ATOM 182 N PRO A 14 -1.161 7.146 -3.788 1.00 14.24 N ATOM 183 CA PRO A 14 -0.273 8.231 -4.214 1.00 45.43 C ATOM 184 C PRO A 14 1.181 7.973 -3.834 1.00 63.54 C ATOM 185 O PRO A 14 1.518 6.910 -3.315 1.00 53.21 O ATOM 186 CB PRO A 14 -0.814 9.448 -3.458 1.00 60.32 C ATOM 187 CG PRO A 14 -1.491 8.880 -2.259 1.00 65.30 C ATOM 188 CD PRO A 14 -2.053 7.554 -2.690 1.00 72.02 C ATOM 0 HA PRO A 14 -0.267 8.351 -5.297 1.00 45.43 H new ATOM 0 HB2 PRO A 14 -0.010 10.127 -3.174 1.00 60.32 H new ATOM 0 HB3 PRO A 14 -1.510 10.018 -4.073 1.00 60.32 H new ATOM 0 HG2 PRO A 14 -0.788 8.757 -1.436 1.00 65.30 H new ATOM 0 HG3 PRO A 14 -2.281 9.543 -1.906 1.00 65.30 H new ATOM 0 HD2 PRO A 14 -2.044 6.830 -1.875 1.00 72.02 H new ATOM 0 HD3 PRO A 14 -3.086 7.645 -3.025 1.00 72.02 H new ATOM 196 N ASN A 15 2.040 8.954 -4.097 1.00 53.20 N ATOM 197 CA ASN A 15 3.459 8.832 -3.783 1.00 13.52 C ATOM 198 C ASN A 15 3.710 9.068 -2.296 1.00 35.22 C ATOM 199 O ASN A 15 2.811 9.476 -1.561 1.00 51.54 O ATOM 200 CB ASN A 15 4.274 9.825 -4.613 1.00 75.22 C ATOM 201 CG ASN A 15 3.848 9.848 -6.068 1.00 74.23 C ATOM 202 OD1 ASN A 15 4.305 9.037 -6.874 1.00 10.33 O ATOM 203 ND2 ASN A 15 2.967 10.781 -6.413 1.00 44.13 N ATOM 0 H ASN A 15 1.778 9.841 -4.526 1.00 53.20 H new ATOM 0 HA ASN A 15 3.774 7.818 -4.030 1.00 13.52 H new ATOM 0 HB2 ASN A 15 4.166 10.824 -4.190 1.00 75.22 H new ATOM 0 HB3 ASN A 15 5.331 9.565 -4.551 1.00 75.22 H new ATOM 0 HD21 ASN A 15 2.644 10.845 -7.378 1.00 44.13 H new ATOM 0 HD22 ASN A 15 2.614 11.433 -5.713 1.00 44.13 H new ATOM 210 N CYS A 16 4.938 8.810 -1.861 1.00 11.54 N ATOM 211 CA CYS A 16 5.309 8.994 -0.463 1.00 33.41 C ATOM 212 C CYS A 16 4.562 8.008 0.432 1.00 61.21 C ATOM 213 O CYS A 16 4.565 8.140 1.657 1.00 21.31 O ATOM 214 CB CYS A 16 5.013 10.428 -0.020 1.00 11.13 C ATOM 215 SG CYS A 16 5.880 10.931 1.501 1.00 32.24 S ATOM 0 H CYS A 16 5.694 8.473 -2.457 1.00 11.54 H new ATOM 0 HA CYS A 16 6.378 8.805 -0.368 1.00 33.41 H new ATOM 0 HB2 CYS A 16 5.289 11.110 -0.825 1.00 11.13 H new ATOM 0 HB3 CYS A 16 3.939 10.535 0.134 1.00 11.13 H new ATOM 220 N LEU A 17 3.924 7.022 -0.187 1.00 43.14 N ATOM 221 CA LEU A 17 3.173 6.013 0.553 1.00 55.13 C ATOM 222 C LEU A 17 3.486 4.613 0.036 1.00 75.13 C ATOM 223 O LEU A 17 3.955 4.447 -1.091 1.00 30.14 O ATOM 224 CB LEU A 17 1.672 6.286 0.445 1.00 1.10 C ATOM 225 CG LEU A 17 0.795 5.651 1.524 1.00 1.42 C ATOM 226 CD1 LEU A 17 0.991 6.357 2.857 1.00 24.20 C ATOM 227 CD2 LEU A 17 -0.670 5.686 1.111 1.00 24.00 C ATOM 0 H LEU A 17 3.911 6.899 -1.199 1.00 43.14 H new ATOM 0 HA LEU A 17 3.472 6.068 1.600 1.00 55.13 H new ATOM 0 HB2 LEU A 17 1.517 7.365 0.467 1.00 1.10 H new ATOM 0 HB3 LEU A 17 1.328 5.934 -0.528 1.00 1.10 H new ATOM 0 HG LEU A 17 1.095 4.609 1.640 1.00 1.42 H new ATOM 0 HD11 LEU A 17 0.358 5.891 3.612 1.00 24.20 H new ATOM 0 HD12 LEU A 17 2.035 6.279 3.160 1.00 24.20 H new ATOM 0 HD13 LEU A 17 0.720 7.408 2.755 1.00 24.20 H new ATOM 0 HD21 LEU A 17 -1.279 5.230 1.891 1.00 24.00 H new ATOM 0 HD22 LEU A 17 -0.982 6.720 0.965 1.00 24.00 H new ATOM 0 HD23 LEU A 17 -0.799 5.133 0.180 1.00 24.00 H new ATOM 239 N CYS A 18 3.220 3.609 0.863 1.00 14.23 N ATOM 240 CA CYS A 18 3.470 2.222 0.489 1.00 3.32 C ATOM 241 C CYS A 18 2.186 1.400 0.554 1.00 40.02 C ATOM 242 O CYS A 18 1.415 1.508 1.508 1.00 13.30 O ATOM 243 CB CYS A 18 4.528 1.608 1.409 1.00 22.54 C ATOM 244 SG CYS A 18 6.108 2.515 1.436 1.00 75.40 S ATOM 0 H CYS A 18 2.831 3.730 1.798 1.00 14.23 H new ATOM 0 HA CYS A 18 3.837 2.209 -0.537 1.00 3.32 H new ATOM 0 HB2 CYS A 18 4.130 1.563 2.423 1.00 22.54 H new ATOM 0 HB3 CYS A 18 4.716 0.582 1.094 1.00 22.54 H new ATOM 249 N CYS A 19 1.963 0.580 -0.468 1.00 3.41 N ATOM 250 CA CYS A 19 0.773 -0.260 -0.528 1.00 73.54 C ATOM 251 C CYS A 19 1.101 -1.697 -0.133 1.00 40.05 C ATOM 252 O CYS A 19 1.753 -2.424 -0.881 1.00 3.33 O ATOM 253 CB CYS A 19 0.174 -0.230 -1.937 1.00 25.12 C ATOM 254 SG CYS A 19 -1.423 -1.094 -2.083 1.00 72.50 S ATOM 0 H CYS A 19 2.591 0.480 -1.266 1.00 3.41 H new ATOM 0 HA CYS A 19 0.043 0.134 0.179 1.00 73.54 H new ATOM 0 HB2 CYS A 19 0.043 0.808 -2.243 1.00 25.12 H new ATOM 0 HB3 CYS A 19 0.883 -0.680 -2.632 1.00 25.12 H new ATOM 259 N GLY A 20 0.643 -2.099 1.049 1.00 52.44 N ATOM 260 CA GLY A 20 0.896 -3.446 1.523 1.00 5.44 C ATOM 261 C GLY A 20 0.217 -4.499 0.671 1.00 74.04 C ATOM 262 O GLY A 20 -0.932 -4.331 0.260 1.00 62.42 O ATOM 0 H GLY A 20 0.101 -1.515 1.686 1.00 52.44 H new ATOM 0 HA2 GLY A 20 1.971 -3.628 1.532 1.00 5.44 H new ATOM 0 HA3 GLY A 20 0.548 -3.537 2.552 1.00 5.44 H new ATOM 266 N LYS A 21 0.928 -5.588 0.401 1.00 2.14 N ATOM 267 CA LYS A 21 0.388 -6.674 -0.409 1.00 2.33 C ATOM 268 C LYS A 21 -1.037 -7.013 0.015 1.00 0.32 C ATOM 269 O LYS A 21 -1.856 -7.432 -0.803 1.00 45.54 O ATOM 270 CB LYS A 21 1.276 -7.916 -0.292 1.00 52.35 C ATOM 271 CG LYS A 21 0.894 -9.029 -1.252 1.00 71.12 C ATOM 272 CD LYS A 21 0.786 -10.367 -0.540 1.00 60.04 C ATOM 273 CE LYS A 21 -0.548 -10.512 0.174 1.00 51.31 C ATOM 274 NZ LYS A 21 -0.883 -11.939 0.439 1.00 41.00 N ATOM 0 H LYS A 21 1.881 -5.742 0.731 1.00 2.14 H new ATOM 0 HA LYS A 21 0.370 -6.344 -1.448 1.00 2.33 H new ATOM 0 HB2 LYS A 21 2.312 -7.630 -0.474 1.00 52.35 H new ATOM 0 HB3 LYS A 21 1.224 -8.294 0.729 1.00 52.35 H new ATOM 0 HG2 LYS A 21 -0.058 -8.791 -1.727 1.00 71.12 H new ATOM 0 HG3 LYS A 21 1.638 -9.097 -2.046 1.00 71.12 H new ATOM 0 HD2 LYS A 21 0.903 -11.175 -1.262 1.00 60.04 H new ATOM 0 HD3 LYS A 21 1.598 -10.463 0.181 1.00 60.04 H new ATOM 0 HE2 LYS A 21 -0.517 -9.965 1.116 1.00 51.31 H new ATOM 0 HE3 LYS A 21 -1.335 -10.061 -0.431 1.00 51.31 H new ATOM 0 HZ1 LYS A 21 -1.278 -12.031 1.397 1.00 41.00 H new ATOM 0 HZ2 LYS A 21 -1.583 -12.266 -0.257 1.00 41.00 H new ATOM 0 HZ3 LYS A 21 -0.022 -12.518 0.363 1.00 41.00 H new ATOM 288 N TYR A 22 -1.327 -6.829 1.299 1.00 24.34 N ATOM 289 CA TYR A 22 -2.653 -7.117 1.833 1.00 74.33 C ATOM 290 C TYR A 22 -3.602 -5.947 1.590 1.00 15.10 C ATOM 291 O TYR A 22 -4.432 -5.621 2.438 1.00 53.05 O ATOM 292 CB TYR A 22 -2.570 -7.419 3.329 1.00 25.41 C ATOM 293 CG TYR A 22 -1.944 -8.760 3.643 1.00 60.12 C ATOM 294 CD1 TYR A 22 -2.500 -9.937 3.160 1.00 35.45 C ATOM 295 CD2 TYR A 22 -0.797 -8.848 4.422 1.00 3.22 C ATOM 296 CE1 TYR A 22 -1.933 -11.164 3.444 1.00 13.04 C ATOM 297 CE2 TYR A 22 -0.223 -10.070 4.711 1.00 33.43 C ATOM 298 CZ TYR A 22 -0.794 -11.226 4.220 1.00 52.05 C ATOM 299 OH TYR A 22 -0.225 -12.446 4.504 1.00 54.13 O ATOM 0 H TYR A 22 -0.661 -6.482 1.989 1.00 24.34 H new ATOM 0 HA TYR A 22 -3.043 -7.993 1.315 1.00 74.33 H new ATOM 0 HB2 TYR A 22 -1.992 -6.635 3.818 1.00 25.41 H new ATOM 0 HB3 TYR A 22 -3.573 -7.388 3.754 1.00 25.41 H new ATOM 0 HD1 TYR A 22 -3.391 -9.892 2.552 1.00 35.45 H new ATOM 0 HD2 TYR A 22 -0.347 -7.945 4.808 1.00 3.22 H new ATOM 0 HE1 TYR A 22 -2.379 -12.070 3.061 1.00 13.04 H new ATOM 0 HE2 TYR A 22 0.669 -10.121 5.318 1.00 33.43 H new ATOM 0 HH TYR A 22 0.571 -12.314 5.060 1.00 54.13 H new ATOM 309 N GLY A 23 -3.475 -5.321 0.424 1.00 34.55 N ATOM 310 CA GLY A 23 -4.328 -4.196 0.089 1.00 64.11 C ATOM 311 C GLY A 23 -4.440 -3.196 1.222 1.00 5.10 C ATOM 312 O GLY A 23 -5.528 -2.707 1.524 1.00 54.13 O ATOM 0 H GLY A 23 -2.796 -5.573 -0.295 1.00 34.55 H new ATOM 0 HA2 GLY A 23 -3.934 -3.696 -0.795 1.00 64.11 H new ATOM 0 HA3 GLY A 23 -5.322 -4.562 -0.168 1.00 64.11 H new ATOM 316 N PHE A 24 -3.311 -2.892 1.856 1.00 30.12 N ATOM 317 CA PHE A 24 -3.288 -1.946 2.965 1.00 4.23 C ATOM 318 C PHE A 24 -2.204 -0.892 2.758 1.00 62.43 C ATOM 319 O PHE A 24 -1.014 -1.166 2.922 1.00 53.33 O ATOM 320 CB PHE A 24 -3.053 -2.681 4.286 1.00 14.41 C ATOM 321 CG PHE A 24 -3.462 -1.889 5.495 1.00 31.43 C ATOM 322 CD1 PHE A 24 -2.600 -0.961 6.055 1.00 22.45 C ATOM 323 CD2 PHE A 24 -4.709 -2.073 6.070 1.00 13.21 C ATOM 324 CE1 PHE A 24 -2.973 -0.229 7.167 1.00 31.35 C ATOM 325 CE2 PHE A 24 -5.088 -1.345 7.181 1.00 45.21 C ATOM 326 CZ PHE A 24 -4.219 -0.422 7.732 1.00 35.12 C ATOM 0 H PHE A 24 -2.401 -3.287 1.620 1.00 30.12 H new ATOM 0 HA PHE A 24 -4.256 -1.446 3.003 1.00 4.23 H new ATOM 0 HB2 PHE A 24 -3.606 -3.620 4.273 1.00 14.41 H new ATOM 0 HB3 PHE A 24 -1.996 -2.934 4.368 1.00 14.41 H new ATOM 0 HD1 PHE A 24 -1.625 -0.807 5.618 1.00 22.45 H new ATOM 0 HD2 PHE A 24 -5.392 -2.793 5.645 1.00 13.21 H new ATOM 0 HE1 PHE A 24 -2.292 0.492 7.593 1.00 31.35 H new ATOM 0 HE2 PHE A 24 -6.063 -1.497 7.619 1.00 45.21 H new ATOM 0 HZ PHE A 24 -4.513 0.147 8.602 1.00 35.12 H new ATOM 336 N CYS A 25 -2.623 0.316 2.395 1.00 53.41 N ATOM 337 CA CYS A 25 -1.691 1.412 2.164 1.00 53.21 C ATOM 338 C CYS A 25 -1.408 2.168 3.459 1.00 74.23 C ATOM 339 O CYS A 25 -2.324 2.663 4.115 1.00 31.44 O ATOM 340 CB CYS A 25 -2.251 2.372 1.112 1.00 62.54 C ATOM 341 SG CYS A 25 -2.011 1.815 -0.606 1.00 64.43 S ATOM 0 H CYS A 25 -3.603 0.560 2.255 1.00 53.41 H new ATOM 0 HA CYS A 25 -0.755 0.989 1.799 1.00 53.21 H new ATOM 0 HB2 CYS A 25 -3.317 2.510 1.292 1.00 62.54 H new ATOM 0 HB3 CYS A 25 -1.778 3.346 1.236 1.00 62.54 H new ATOM 346 N GLY A 26 -0.131 2.253 3.821 1.00 0.01 N ATOM 347 CA GLY A 26 0.251 2.950 5.035 1.00 52.53 C ATOM 348 C GLY A 26 1.613 3.604 4.925 1.00 32.24 C ATOM 349 O GLY A 26 2.098 3.861 3.823 1.00 24.02 O ATOM 0 H GLY A 26 0.645 1.852 3.295 1.00 0.01 H new ATOM 0 HA2 GLY A 26 -0.496 3.710 5.264 1.00 52.53 H new ATOM 0 HA3 GLY A 26 0.256 2.247 5.868 1.00 52.53 H new ATOM 353 N SER A 27 2.233 3.875 6.070 1.00 54.14 N ATOM 354 CA SER A 27 3.545 4.509 6.097 1.00 35.34 C ATOM 355 C SER A 27 4.476 3.787 7.067 1.00 25.11 C ATOM 356 O SER A 27 4.124 2.752 7.629 1.00 1.34 O ATOM 357 CB SER A 27 3.417 5.980 6.494 1.00 60.31 C ATOM 358 OG SER A 27 4.615 6.688 6.225 1.00 22.44 O ATOM 0 H SER A 27 1.847 3.665 6.991 1.00 54.14 H new ATOM 0 HA SER A 27 3.972 4.447 5.096 1.00 35.34 H new ATOM 0 HB2 SER A 27 2.591 6.436 5.948 1.00 60.31 H new ATOM 0 HB3 SER A 27 3.178 6.054 7.555 1.00 60.31 H new ATOM 0 HG SER A 27 4.506 7.626 6.486 1.00 22.44 H new ATOM 364 N GLY A 28 5.669 4.344 7.258 1.00 2.41 N ATOM 365 CA GLY A 28 6.633 3.742 8.160 1.00 30.11 C ATOM 366 C GLY A 28 7.242 2.474 7.595 1.00 5.23 C ATOM 367 O GLY A 28 6.672 1.849 6.700 1.00 2.23 O ATOM 0 H GLY A 28 5.984 5.201 6.804 1.00 2.41 H new ATOM 0 HA2 GLY A 28 7.426 4.460 8.371 1.00 30.11 H new ATOM 0 HA3 GLY A 28 6.146 3.516 9.109 1.00 30.11 H new ATOM 371 N ASP A 29 8.403 2.095 8.117 1.00 15.11 N ATOM 372 CA ASP A 29 9.091 0.893 7.658 1.00 52.31 C ATOM 373 C ASP A 29 8.257 -0.353 7.941 1.00 42.34 C ATOM 374 O ASP A 29 8.499 -1.416 7.373 1.00 21.30 O ATOM 375 CB ASP A 29 10.457 0.772 8.335 1.00 2.14 C ATOM 376 CG ASP A 29 11.572 1.373 7.501 1.00 44.51 C ATOM 377 OD1 ASP A 29 11.845 2.582 7.660 1.00 23.00 O ATOM 378 OD2 ASP A 29 12.170 0.635 6.692 1.00 60.21 O ATOM 0 H ASP A 29 8.888 2.602 8.858 1.00 15.11 H new ATOM 0 HA ASP A 29 9.234 0.975 6.581 1.00 52.31 H new ATOM 0 HB2 ASP A 29 10.424 1.269 9.305 1.00 2.14 H new ATOM 0 HB3 ASP A 29 10.674 -0.279 8.523 1.00 2.14 H new ATOM 384 N ALA A 30 7.274 -0.211 8.825 1.00 12.54 N ATOM 385 CA ALA A 30 6.403 -1.324 9.184 1.00 60.23 C ATOM 386 C ALA A 30 5.650 -1.847 7.965 1.00 22.13 C ATOM 387 O ALA A 30 5.364 -3.040 7.864 1.00 62.32 O ATOM 388 CB ALA A 30 5.425 -0.901 10.269 1.00 51.45 C ATOM 0 H ALA A 30 7.061 0.663 9.305 1.00 12.54 H new ATOM 0 HA ALA A 30 7.027 -2.131 9.568 1.00 60.23 H new ATOM 0 HB1 ALA A 30 4.781 -1.742 10.527 1.00 51.45 H new ATOM 0 HB2 ALA A 30 5.978 -0.583 11.153 1.00 51.45 H new ATOM 0 HB3 ALA A 30 4.814 -0.074 9.906 1.00 51.45 H new ATOM 394 N TYR A 31 5.332 -0.947 7.041 1.00 42.22 N ATOM 395 CA TYR A 31 4.609 -1.317 5.831 1.00 20.12 C ATOM 396 C TYR A 31 5.439 -1.014 4.587 1.00 52.31 C ATOM 397 O TYR A 31 5.170 -1.535 3.504 1.00 51.03 O ATOM 398 CB TYR A 31 3.274 -0.572 5.760 1.00 23.02 C ATOM 399 CG TYR A 31 2.329 -0.916 6.888 1.00 3.53 C ATOM 400 CD1 TYR A 31 1.561 -2.074 6.850 1.00 45.32 C ATOM 401 CD2 TYR A 31 2.205 -0.084 7.995 1.00 74.24 C ATOM 402 CE1 TYR A 31 0.696 -2.392 7.879 1.00 42.15 C ATOM 403 CE2 TYR A 31 1.342 -0.394 9.029 1.00 30.42 C ATOM 404 CZ TYR A 31 0.590 -1.549 8.967 1.00 31.51 C ATOM 405 OH TYR A 31 -0.269 -1.862 9.993 1.00 12.44 O ATOM 0 H TYR A 31 5.564 0.044 7.107 1.00 42.22 H new ATOM 0 HA TYR A 31 4.417 -2.389 5.867 1.00 20.12 H new ATOM 0 HB2 TYR A 31 3.465 0.501 5.772 1.00 23.02 H new ATOM 0 HB3 TYR A 31 2.791 -0.799 4.810 1.00 23.02 H new ATOM 0 HD1 TYR A 31 1.642 -2.737 6.001 1.00 45.32 H new ATOM 0 HD2 TYR A 31 2.793 0.820 8.048 1.00 74.24 H new ATOM 0 HE1 TYR A 31 0.106 -3.295 7.833 1.00 42.15 H new ATOM 0 HE2 TYR A 31 1.257 0.264 9.881 1.00 30.42 H new ATOM 0 HH TYR A 31 -0.223 -1.166 10.682 1.00 12.44 H new ATOM 415 N CYS A 32 6.451 -0.169 4.750 1.00 71.14 N ATOM 416 CA CYS A 32 7.322 0.206 3.643 1.00 34.55 C ATOM 417 C CYS A 32 8.507 -0.751 3.537 1.00 65.05 C ATOM 418 O CYS A 32 9.094 -0.912 2.468 1.00 60.43 O ATOM 419 CB CYS A 32 7.824 1.640 3.822 1.00 11.35 C ATOM 420 SG CYS A 32 6.628 2.915 3.310 1.00 3.41 S ATOM 0 H CYS A 32 6.688 0.270 5.640 1.00 71.14 H new ATOM 0 HA CYS A 32 6.743 0.145 2.721 1.00 34.55 H new ATOM 0 HB2 CYS A 32 8.079 1.796 4.870 1.00 11.35 H new ATOM 0 HB3 CYS A 32 8.742 1.767 3.248 1.00 11.35 H new ATOM 425 N GLY A 33 8.854 -1.381 4.655 1.00 33.03 N ATOM 426 CA GLY A 33 9.966 -2.313 4.667 1.00 71.42 C ATOM 427 C GLY A 33 9.775 -3.458 3.693 1.00 72.30 C ATOM 428 O GLY A 33 8.665 -3.698 3.218 1.00 74.02 O ATOM 0 H GLY A 33 8.385 -1.262 5.553 1.00 33.03 H new ATOM 0 HA2 GLY A 33 10.885 -1.780 4.421 1.00 71.42 H new ATOM 0 HA3 GLY A 33 10.089 -2.713 5.673 1.00 71.42 H new ATOM 432 N ALA A 34 10.859 -4.165 3.392 1.00 61.02 N ATOM 433 CA ALA A 34 10.805 -5.291 2.468 1.00 74.45 C ATOM 434 C ALA A 34 10.265 -6.540 3.156 1.00 20.30 C ATOM 435 O ALA A 34 10.901 -7.089 4.055 1.00 73.20 O ATOM 436 CB ALA A 34 12.184 -5.562 1.883 1.00 42.45 C ATOM 0 H ALA A 34 11.786 -3.978 3.775 1.00 61.02 H new ATOM 0 HA ALA A 34 10.124 -5.031 1.657 1.00 74.45 H new ATOM 0 HB1 ALA A 34 12.128 -6.406 1.195 1.00 42.45 H new ATOM 0 HB2 ALA A 34 12.532 -4.679 1.347 1.00 42.45 H new ATOM 0 HB3 ALA A 34 12.881 -5.796 2.688 1.00 42.45 H new ATOM 442 N GLY A 35 9.087 -6.984 2.726 1.00 2.14 N ATOM 443 CA GLY A 35 8.482 -8.166 3.313 1.00 10.11 C ATOM 444 C GLY A 35 6.971 -8.166 3.188 1.00 20.14 C ATOM 445 O GLY A 35 6.340 -9.223 3.207 1.00 24.31 O ATOM 0 H GLY A 35 8.542 -6.547 1.983 1.00 2.14 H new ATOM 0 HA2 GLY A 35 8.884 -9.055 2.828 1.00 10.11 H new ATOM 0 HA3 GLY A 35 8.757 -8.226 4.366 1.00 10.11 H new ATOM 449 N SER A 36 6.390 -6.978 3.061 1.00 70.15 N ATOM 450 CA SER A 36 4.942 -6.845 2.937 1.00 21.32 C ATOM 451 C SER A 36 4.581 -5.770 1.916 1.00 24.13 C ATOM 452 O SER A 36 3.429 -5.348 1.824 1.00 51.34 O ATOM 453 CB SER A 36 4.323 -6.505 4.294 1.00 33.02 C ATOM 454 OG SER A 36 2.907 -6.522 4.227 1.00 31.35 O ATOM 0 H SER A 36 6.898 -6.094 3.041 1.00 70.15 H new ATOM 0 HA SER A 36 4.542 -7.798 2.591 1.00 21.32 H new ATOM 0 HB2 SER A 36 4.663 -7.221 5.042 1.00 33.02 H new ATOM 0 HB3 SER A 36 4.663 -5.521 4.616 1.00 33.02 H new ATOM 0 HG SER A 36 2.614 -6.109 3.388 1.00 31.35 H new ATOM 460 N CYS A 37 5.575 -5.331 1.151 1.00 25.23 N ATOM 461 CA CYS A 37 5.365 -4.305 0.136 1.00 2.35 C ATOM 462 C CYS A 37 4.990 -4.934 -1.203 1.00 2.34 C ATOM 463 O CYS A 37 5.607 -5.907 -1.637 1.00 62.14 O ATOM 464 CB CYS A 37 6.623 -3.451 -0.023 1.00 31.32 C ATOM 465 SG CYS A 37 6.350 -1.883 -0.909 1.00 41.23 S ATOM 0 H CYS A 37 6.535 -5.670 1.215 1.00 25.23 H new ATOM 0 HA CYS A 37 4.542 -3.669 0.462 1.00 2.35 H new ATOM 0 HB2 CYS A 37 7.028 -3.232 0.965 1.00 31.32 H new ATOM 0 HB3 CYS A 37 7.378 -4.030 -0.555 1.00 31.32 H new ATOM 470 N GLN A 38 3.976 -4.370 -1.851 1.00 11.42 N ATOM 471 CA GLN A 38 3.518 -4.876 -3.140 1.00 24.20 C ATOM 472 C GLN A 38 3.518 -3.769 -4.189 1.00 11.41 C ATOM 473 O GLN A 38 4.096 -3.920 -5.266 1.00 63.03 O ATOM 474 CB GLN A 38 2.116 -5.472 -3.009 1.00 34.13 C ATOM 475 CG GLN A 38 1.529 -5.941 -4.331 1.00 53.03 C ATOM 476 CD GLN A 38 0.157 -5.355 -4.601 1.00 60.30 C ATOM 477 OE1 GLN A 38 -0.015 -4.539 -5.507 1.00 72.20 O ATOM 478 NE2 GLN A 38 -0.829 -5.768 -3.813 1.00 71.01 N ATOM 0 H GLN A 38 3.456 -3.563 -1.505 1.00 11.42 H new ATOM 0 HA GLN A 38 4.207 -5.657 -3.462 1.00 24.20 H new ATOM 0 HB2 GLN A 38 2.151 -6.314 -2.317 1.00 34.13 H new ATOM 0 HB3 GLN A 38 1.453 -4.727 -2.570 1.00 34.13 H new ATOM 0 HG2 GLN A 38 2.203 -5.666 -5.142 1.00 53.03 H new ATOM 0 HG3 GLN A 38 1.461 -7.029 -4.328 1.00 53.03 H new ATOM 0 HE21 GLN A 38 -0.642 -6.446 -3.074 1.00 71.01 H new ATOM 0 HE22 GLN A 38 -1.774 -5.407 -3.947 1.00 71.01 H new ATOM 487 N SER A 39 2.865 -2.657 -3.869 1.00 1.32 N ATOM 488 CA SER A 39 2.785 -1.525 -4.785 1.00 34.14 C ATOM 489 C SER A 39 3.214 -0.235 -4.094 1.00 63.21 C ATOM 490 O SER A 39 3.148 -0.122 -2.870 1.00 14.01 O ATOM 491 CB SER A 39 1.360 -1.379 -5.325 1.00 65.51 C ATOM 492 OG SER A 39 1.345 -0.622 -6.523 1.00 22.01 O ATOM 0 H SER A 39 2.383 -2.515 -2.981 1.00 1.32 H new ATOM 0 HA SER A 39 3.464 -1.713 -5.617 1.00 34.14 H new ATOM 0 HB2 SER A 39 0.934 -2.365 -5.509 1.00 65.51 H new ATOM 0 HB3 SER A 39 0.732 -0.895 -4.577 1.00 65.51 H new ATOM 0 HG SER A 39 0.457 -0.677 -6.934 1.00 22.01 H new ATOM 498 N GLN A 40 3.656 0.735 -4.889 1.00 45.20 N ATOM 499 CA GLN A 40 4.098 2.018 -4.354 1.00 11.21 C ATOM 500 C GLN A 40 5.237 1.828 -3.357 1.00 64.45 C ATOM 501 O GLN A 40 5.241 2.429 -2.282 1.00 23.32 O ATOM 502 CB GLN A 40 2.931 2.743 -3.680 1.00 71.40 C ATOM 503 CG GLN A 40 1.890 3.261 -4.660 1.00 63.40 C ATOM 504 CD GLN A 40 0.989 2.162 -5.189 1.00 44.21 C ATOM 505 OE1 GLN A 40 0.414 1.392 -4.421 1.00 2.53 O ATOM 506 NE2 GLN A 40 0.862 2.086 -6.508 1.00 13.12 N ATOM 0 H GLN A 40 3.717 0.657 -5.904 1.00 45.20 H new ATOM 0 HA GLN A 40 4.462 2.623 -5.184 1.00 11.21 H new ATOM 0 HB2 GLN A 40 2.450 2.064 -2.976 1.00 71.40 H new ATOM 0 HB3 GLN A 40 3.320 3.580 -3.100 1.00 71.40 H new ATOM 0 HG2 GLN A 40 1.281 4.020 -4.170 1.00 63.40 H new ATOM 0 HG3 GLN A 40 2.393 3.747 -5.496 1.00 63.40 H new ATOM 0 HE21 GLN A 40 1.358 2.746 -7.107 1.00 13.12 H new ATOM 0 HE22 GLN A 40 0.268 1.368 -6.923 1.00 13.12 H new ATOM 515 N CYS A 41 6.202 0.991 -3.722 1.00 42.04 N ATOM 516 CA CYS A 41 7.347 0.722 -2.860 1.00 20.13 C ATOM 517 C CYS A 41 8.381 1.839 -2.964 1.00 74.35 C ATOM 518 O CYS A 41 9.494 1.626 -3.445 1.00 62.41 O ATOM 519 CB CYS A 41 7.988 -0.617 -3.232 1.00 51.14 C ATOM 520 SG CYS A 41 6.983 -2.070 -2.788 1.00 31.42 S ATOM 0 H CYS A 41 6.214 0.487 -4.609 1.00 42.04 H new ATOM 0 HA CYS A 41 6.992 0.674 -1.831 1.00 20.13 H new ATOM 0 HB2 CYS A 41 8.175 -0.632 -4.306 1.00 51.14 H new ATOM 0 HB3 CYS A 41 8.957 -0.694 -2.738 1.00 51.14 H new ATOM 525 N ARG A 42 8.004 3.031 -2.512 1.00 22.35 N ATOM 526 CA ARG A 42 8.898 4.182 -2.555 1.00 13.02 C ATOM 527 C ARG A 42 8.372 5.312 -1.675 1.00 15.41 C ATOM 528 O ARG A 42 8.668 6.483 -1.908 1.00 11.22 O ATOM 529 CB ARG A 42 9.060 4.675 -3.994 1.00 20.11 C ATOM 530 CG ARG A 42 10.259 5.588 -4.194 1.00 11.54 C ATOM 531 CD ARG A 42 11.027 5.228 -5.456 1.00 24.21 C ATOM 532 NE ARG A 42 11.785 6.364 -5.976 1.00 34.35 N ATOM 533 CZ ARG A 42 12.565 6.296 -7.050 1.00 13.31 C ATOM 534 NH1 ARG A 42 12.689 5.154 -7.714 1.00 43.41 N ATOM 535 NH2 ARG A 42 13.223 7.372 -7.463 1.00 54.01 N ATOM 0 H ARG A 42 7.086 3.225 -2.112 1.00 22.35 H new ATOM 0 HA ARG A 42 9.870 3.870 -2.173 1.00 13.02 H new ATOM 0 HB2 ARG A 42 9.155 3.814 -4.655 1.00 20.11 H new ATOM 0 HB3 ARG A 42 8.156 5.206 -4.291 1.00 20.11 H new ATOM 0 HG2 ARG A 42 9.924 6.623 -4.253 1.00 11.54 H new ATOM 0 HG3 ARG A 42 10.921 5.516 -3.331 1.00 11.54 H new ATOM 0 HD2 ARG A 42 11.708 4.404 -5.244 1.00 24.21 H new ATOM 0 HD3 ARG A 42 10.330 4.878 -6.217 1.00 24.21 H new ATOM 0 HE ARG A 42 11.712 7.257 -5.489 1.00 34.35 H new ATOM 0 HH11 ARG A 42 12.185 4.325 -7.401 1.00 43.41 H new ATOM 0 HH12 ARG A 42 13.288 5.106 -8.538 1.00 43.41 H new ATOM 0 HH21 ARG A 42 13.130 8.252 -6.956 1.00 54.01 H new ATOM 0 HH22 ARG A 42 13.821 7.319 -8.287 1.00 54.01 H new ATOM 549 N GLY A 43 7.589 4.951 -0.662 1.00 21.20 N ATOM 550 CA GLY A 43 7.033 5.946 0.236 1.00 2.14 C ATOM 551 C GLY A 43 8.090 6.590 1.111 1.00 40.25 C ATOM 552 O GLY A 43 9.270 6.252 1.025 1.00 11.25 O ATOM 0 H GLY A 43 7.330 3.988 -0.448 1.00 21.20 H new ATOM 0 HA2 GLY A 43 6.529 6.717 -0.347 1.00 2.14 H new ATOM 0 HA3 GLY A 43 6.277 5.479 0.868 1.00 2.14 H new ATOM 556 N CYS A 44 7.666 7.525 1.955 1.00 43.04 N ATOM 557 CA CYS A 44 8.584 8.223 2.848 1.00 21.03 C ATOM 558 C CYS A 44 8.604 7.568 4.227 1.00 73.32 C ATOM 559 O CYS A 44 7.571 7.457 4.887 1.00 60.20 O ATOM 560 CB CYS A 44 8.185 9.694 2.976 1.00 62.02 C ATOM 561 SG CYS A 44 7.806 10.503 1.389 1.00 32.10 S ATOM 0 H CYS A 44 6.692 7.817 2.039 1.00 43.04 H new ATOM 0 HA CYS A 44 9.585 8.161 2.421 1.00 21.03 H new ATOM 0 HB2 CYS A 44 7.313 9.768 3.626 1.00 62.02 H new ATOM 0 HB3 CYS A 44 8.994 10.237 3.464 1.00 62.02 H new TER 566 CYS A 44