USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 263 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 Single : A 1 LYS N :NH3+ 147:sc= 1.3 (180deg=1.03) USER MOD Single : A 1 LYS NZ :NH3+ -138:sc= 1.07 (180deg=0.873) USER MOD Single : A 10 SER OG : rot 150:sc= -0.0506 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= -0.0136 (180deg=-0.107) USER MOD Single : A 21 TYR OH : rot -59:sc= 1.3 USER MOD Single : A 24 SER OG : rot -63:sc= 1.09 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -110:sc= 0.798 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.277 -1.477 1.410 1.00 0.00 N ATOM 2 CA LYS A 1 -12.640 -2.509 0.555 1.00 0.00 C ATOM 3 C LYS A 1 -11.165 -2.610 0.892 1.00 0.00 C ATOM 4 O LYS A 1 -10.734 -2.123 1.934 1.00 0.00 O ATOM 5 CB LYS A 1 -12.840 -2.123 -0.921 1.00 0.00 C ATOM 6 CG LYS A 1 -12.193 -0.802 -1.311 1.00 0.00 C ATOM 7 CD LYS A 1 -12.456 -0.451 -2.768 1.00 0.00 C ATOM 8 CE LYS A 1 -11.733 0.827 -3.178 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.190 2.011 -2.397 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.040 -1.010 0.880 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.672 -1.926 2.261 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.567 -0.771 1.689 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.097 -3.482 0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.433 -2.914 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.908 -2.067 -1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.576 -0.007 -0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.118 -0.859 -1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.131 -1.274 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.528 -0.330 -2.926 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.660 0.695 -3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.897 1.010 -4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.294 2.827 -3.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.106 1.800 -1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.489 2.233 -1.661 1.00 0.00 H new ATOM 25 N CYS A 2 -10.395 -3.225 0.018 1.00 0.00 N ATOM 26 CA CYS A 2 -8.971 -3.348 0.251 1.00 0.00 C ATOM 27 C CYS A 2 -8.182 -2.996 -0.996 1.00 0.00 C ATOM 28 O CYS A 2 -8.683 -3.092 -2.119 1.00 0.00 O ATOM 29 CB CYS A 2 -8.590 -4.737 0.771 1.00 0.00 C ATOM 30 SG CYS A 2 -8.864 -6.110 -0.390 1.00 0.00 S ATOM 0 H CYS A 2 -10.727 -3.643 -0.851 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.711 -2.632 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.536 -4.725 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.158 -4.934 1.680 1.00 0.00 H new ATOM 35 N LEU A 3 -6.963 -2.549 -0.772 1.00 0.00 N ATOM 36 CA LEU A 3 -6.066 -2.131 -1.840 1.00 0.00 C ATOM 37 C LEU A 3 -5.242 -3.300 -2.372 1.00 0.00 C ATOM 38 O LEU A 3 -4.792 -4.147 -1.609 1.00 0.00 O ATOM 39 CB LEU A 3 -5.161 -1.029 -1.309 1.00 0.00 C ATOM 40 CG LEU A 3 -5.902 0.228 -0.853 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.948 1.205 -0.198 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.616 0.885 -2.025 1.00 0.00 C ATOM 0 H LEU A 3 -6.560 -2.463 0.161 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.657 -1.756 -2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.584 -1.421 -0.471 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.448 -0.754 -2.086 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.649 -0.067 -0.116 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.496 2.092 0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.485 0.735 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.175 1.492 -0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.137 1.778 -1.679 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.887 1.162 -2.786 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.336 0.186 -2.450 1.00 0.00 H new ATOM 54 N ALA A 4 -5.051 -3.346 -3.681 1.00 0.00 N ATOM 55 CA ALA A 4 -4.293 -4.427 -4.301 1.00 0.00 C ATOM 56 C ALA A 4 -2.787 -4.229 -4.137 1.00 0.00 C ATOM 57 O ALA A 4 -2.337 -3.281 -3.490 1.00 0.00 O ATOM 58 CB ALA A 4 -4.656 -4.540 -5.775 1.00 0.00 C ATOM 0 H ALA A 4 -5.409 -2.650 -4.335 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.558 -5.354 -3.793 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.085 -5.350 -6.229 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.721 -4.748 -5.872 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.422 -3.603 -6.280 1.00 0.00 H new ATOM 64 N GLU A 5 -2.015 -5.136 -4.724 1.00 0.00 N ATOM 65 CA GLU A 5 -0.569 -5.079 -4.650 1.00 0.00 C ATOM 66 C GLU A 5 -0.024 -3.941 -5.497 1.00 0.00 C ATOM 67 O GLU A 5 -0.521 -3.663 -6.589 1.00 0.00 O ATOM 68 CB GLU A 5 0.048 -6.411 -5.073 1.00 0.00 C ATOM 69 CG GLU A 5 -0.402 -6.900 -6.438 1.00 0.00 C ATOM 70 CD GLU A 5 0.135 -8.278 -6.755 1.00 0.00 C ATOM 71 OE1 GLU A 5 -0.221 -9.234 -6.031 1.00 0.00 O ATOM 72 OE2 GLU A 5 0.922 -8.403 -7.713 1.00 0.00 O ATOM 0 H GLU A 5 -2.376 -5.925 -5.260 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.293 -4.889 -3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.133 -6.311 -5.075 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.201 -7.167 -4.328 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.491 -6.919 -6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.069 -6.197 -7.202 1.00 0.00 H new ATOM 79 N ALA A 6 0.983 -3.278 -4.949 1.00 0.00 N ATOM 80 CA ALA A 6 1.635 -2.138 -5.583 1.00 0.00 C ATOM 81 C ALA A 6 0.635 -1.021 -5.837 1.00 0.00 C ATOM 82 O ALA A 6 0.640 -0.395 -6.895 1.00 0.00 O ATOM 83 CB ALA A 6 2.334 -2.555 -6.872 1.00 0.00 C ATOM 0 H ALA A 6 1.377 -3.518 -4.039 1.00 0.00 H new ATOM 0 HA ALA A 6 2.397 -1.760 -4.902 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.812 -1.686 -7.324 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.089 -3.309 -6.649 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.602 -2.968 -7.566 1.00 0.00 H new ATOM 89 N ALA A 7 -0.221 -0.779 -4.855 1.00 0.00 N ATOM 90 CA ALA A 7 -1.237 0.267 -4.980 1.00 0.00 C ATOM 91 C ALA A 7 -1.056 1.322 -3.905 1.00 0.00 C ATOM 92 O ALA A 7 -0.662 1.003 -2.796 1.00 0.00 O ATOM 93 CB ALA A 7 -2.632 -0.336 -4.902 1.00 0.00 C ATOM 0 H ALA A 7 -0.237 -1.285 -3.969 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.118 0.745 -5.952 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.376 0.455 -4.997 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.763 -1.056 -5.710 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.758 -0.840 -3.944 1.00 0.00 H new ATOM 99 N ASP A 8 -1.340 2.576 -4.231 1.00 0.00 N ATOM 100 CA ASP A 8 -1.199 3.670 -3.270 1.00 0.00 C ATOM 101 C ASP A 8 -2.124 3.466 -2.070 1.00 0.00 C ATOM 102 O ASP A 8 -3.182 2.848 -2.185 1.00 0.00 O ATOM 103 CB ASP A 8 -1.467 5.025 -3.939 1.00 0.00 C ATOM 104 CG ASP A 8 -2.903 5.196 -4.399 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.769 5.511 -3.556 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.160 5.007 -5.607 1.00 0.00 O ATOM 0 H ASP A 8 -1.669 2.864 -5.152 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.171 3.668 -2.909 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.220 5.823 -3.239 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.803 5.136 -4.796 1.00 0.00 H new ATOM 111 N CYS A 9 -1.704 3.963 -0.914 1.00 0.00 N ATOM 112 CA CYS A 9 -2.483 3.818 0.306 1.00 0.00 C ATOM 113 C CYS A 9 -2.314 5.006 1.232 1.00 0.00 C ATOM 114 O CYS A 9 -1.284 5.687 1.235 1.00 0.00 O ATOM 115 CB CYS A 9 -2.106 2.539 1.057 1.00 0.00 C ATOM 116 SG CYS A 9 -0.324 2.151 1.047 1.00 0.00 S ATOM 0 H CYS A 9 -0.827 4.470 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.527 3.762 -0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.439 2.629 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.649 1.702 0.618 1.00 0.00 H new ATOM 121 N SER A 10 -3.340 5.228 2.031 1.00 0.00 N ATOM 122 CA SER A 10 -3.356 6.303 3.002 1.00 0.00 C ATOM 123 C SER A 10 -3.232 5.708 4.398 1.00 0.00 C ATOM 124 O SER A 10 -3.831 4.672 4.688 1.00 0.00 O ATOM 125 CB SER A 10 -4.646 7.118 2.868 1.00 0.00 C ATOM 126 OG SER A 10 -4.649 8.243 3.734 1.00 0.00 O ATOM 0 H SER A 10 -4.190 4.664 2.024 1.00 0.00 H new ATOM 0 HA SER A 10 -2.517 6.975 2.824 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.760 7.452 1.837 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.503 6.483 3.093 1.00 0.00 H new ATOM 0 HG SER A 10 -5.177 8.964 3.332 1.00 0.00 H new ATOM 132 N PRO A 11 -2.435 6.343 5.268 1.00 0.00 N ATOM 133 CA PRO A 11 -2.204 5.871 6.639 1.00 0.00 C ATOM 134 C PRO A 11 -3.493 5.686 7.443 1.00 0.00 C ATOM 135 O PRO A 11 -3.581 4.788 8.278 1.00 0.00 O ATOM 136 CB PRO A 11 -1.330 6.969 7.265 1.00 0.00 C ATOM 137 CG PRO A 11 -1.425 8.134 6.335 1.00 0.00 C ATOM 138 CD PRO A 11 -1.670 7.559 4.975 1.00 0.00 C ATOM 0 HA PRO A 11 -1.740 4.885 6.640 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.685 7.232 8.261 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.298 6.636 7.372 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.235 8.802 6.628 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.507 8.721 6.350 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.230 8.246 4.341 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.738 7.335 4.457 1.00 0.00 H new ATOM 146 N TRP A 12 -4.490 6.535 7.196 1.00 0.00 N ATOM 147 CA TRP A 12 -5.761 6.440 7.913 1.00 0.00 C ATOM 148 C TRP A 12 -6.946 6.697 6.986 1.00 0.00 C ATOM 149 O TRP A 12 -7.907 5.932 6.962 1.00 0.00 O ATOM 150 CB TRP A 12 -5.812 7.441 9.077 1.00 0.00 C ATOM 151 CG TRP A 12 -4.751 7.234 10.116 1.00 0.00 C ATOM 152 CD1 TRP A 12 -4.751 6.302 11.112 1.00 0.00 C ATOM 153 CD2 TRP A 12 -3.547 7.995 10.277 1.00 0.00 C ATOM 154 NE1 TRP A 12 -3.612 6.422 11.871 1.00 0.00 N ATOM 155 CE2 TRP A 12 -2.858 7.456 11.380 1.00 0.00 C ATOM 156 CE3 TRP A 12 -2.980 9.073 9.591 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -1.634 7.960 11.813 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -1.766 9.573 10.023 1.00 0.00 C ATOM 159 CH2 TRP A 12 -1.105 9.015 11.124 1.00 0.00 C ATOM 0 H TRP A 12 -4.444 7.290 6.511 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.829 5.424 8.303 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.720 8.451 8.677 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.790 7.375 9.555 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.532 5.576 11.280 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.367 5.837 12.670 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.482 9.507 8.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.122 7.533 12.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -1.320 10.408 9.503 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.157 9.427 11.435 1.00 0.00 H new ATOM 170 N SER A 13 -6.881 7.792 6.241 1.00 0.00 N ATOM 171 CA SER A 13 -7.953 8.174 5.331 1.00 0.00 C ATOM 172 C SER A 13 -7.921 7.356 4.036 1.00 0.00 C ATOM 173 O SER A 13 -7.802 7.914 2.944 1.00 0.00 O ATOM 174 CB SER A 13 -7.841 9.665 5.017 1.00 0.00 C ATOM 175 OG SER A 13 -7.665 10.416 6.208 1.00 0.00 O ATOM 0 H SER A 13 -6.090 8.436 6.249 1.00 0.00 H new ATOM 0 HA SER A 13 -8.905 7.968 5.820 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.001 9.838 4.344 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.739 10.001 4.498 1.00 0.00 H new ATOM 0 HG SER A 13 -7.594 11.368 5.987 1.00 0.00 H new ATOM 181 N GLY A 14 -8.018 6.039 4.158 1.00 0.00 N ATOM 182 CA GLY A 14 -7.991 5.187 2.989 1.00 0.00 C ATOM 183 C GLY A 14 -8.236 3.734 3.328 1.00 0.00 C ATOM 184 O GLY A 14 -8.004 3.311 4.461 1.00 0.00 O ATOM 0 H GLY A 14 -8.115 5.547 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.747 5.524 2.280 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.024 5.284 2.495 1.00 0.00 H new ATOM 188 N ASP A 15 -8.703 2.977 2.339 1.00 0.00 N ATOM 189 CA ASP A 15 -8.979 1.552 2.510 1.00 0.00 C ATOM 190 C ASP A 15 -7.720 0.804 2.921 1.00 0.00 C ATOM 191 O ASP A 15 -6.609 1.180 2.544 1.00 0.00 O ATOM 192 CB ASP A 15 -9.511 0.939 1.210 1.00 0.00 C ATOM 193 CG ASP A 15 -10.962 1.274 0.922 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.856 0.726 1.603 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.218 2.056 -0.018 1.00 0.00 O ATOM 0 H ASP A 15 -8.900 3.330 1.402 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.732 1.458 3.292 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.897 1.285 0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.401 -0.144 1.259 1.00 0.00 H new ATOM 200 N SER A 16 -7.894 -0.264 3.675 1.00 0.00 N ATOM 201 CA SER A 16 -6.772 -1.070 4.116 1.00 0.00 C ATOM 202 C SER A 16 -6.323 -1.985 2.982 1.00 0.00 C ATOM 203 O SER A 16 -7.140 -2.435 2.187 1.00 0.00 O ATOM 204 CB SER A 16 -7.166 -1.902 5.331 1.00 0.00 C ATOM 205 OG SER A 16 -7.918 -1.130 6.252 1.00 0.00 O ATOM 0 H SER A 16 -8.804 -0.594 3.996 1.00 0.00 H new ATOM 0 HA SER A 16 -5.949 -0.412 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.750 -2.765 5.012 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.270 -2.287 5.819 1.00 0.00 H new ATOM 0 HG SER A 16 -8.161 -1.685 7.022 1.00 0.00 H new ATOM 211 N CYS A 17 -5.033 -2.242 2.901 1.00 0.00 N ATOM 212 CA CYS A 17 -4.487 -3.094 1.853 1.00 0.00 C ATOM 213 C CYS A 17 -4.990 -4.530 1.993 1.00 0.00 C ATOM 214 O CYS A 17 -5.138 -5.038 3.111 1.00 0.00 O ATOM 215 CB CYS A 17 -2.960 -3.091 1.919 1.00 0.00 C ATOM 216 SG CYS A 17 -2.221 -1.436 2.093 1.00 0.00 S ATOM 0 H CYS A 17 -4.337 -1.873 3.549 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.819 -2.697 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.643 -3.708 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.568 -3.558 1.016 1.00 0.00 H new ATOM 221 N CYS A 18 -5.222 -5.189 0.862 1.00 0.00 N ATOM 222 CA CYS A 18 -5.662 -6.575 0.858 1.00 0.00 C ATOM 223 C CYS A 18 -4.562 -7.415 1.461 1.00 0.00 C ATOM 224 O CYS A 18 -3.385 -7.158 1.232 1.00 0.00 O ATOM 225 CB CYS A 18 -5.954 -7.077 -0.564 1.00 0.00 C ATOM 226 SG CYS A 18 -7.175 -6.104 -1.516 1.00 0.00 S ATOM 0 H CYS A 18 -5.111 -4.781 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.585 -6.652 1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.018 -7.096 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.308 -8.106 -0.500 1.00 0.00 H new ATOM 231 N LYS A 19 -4.931 -8.405 2.236 1.00 0.00 N ATOM 232 CA LYS A 19 -3.943 -9.252 2.858 1.00 0.00 C ATOM 233 C LYS A 19 -3.432 -10.278 1.854 1.00 0.00 C ATOM 234 O LYS A 19 -4.154 -10.681 0.945 1.00 0.00 O ATOM 235 CB LYS A 19 -4.523 -9.929 4.093 1.00 0.00 C ATOM 236 CG LYS A 19 -5.161 -8.954 5.071 1.00 0.00 C ATOM 237 CD LYS A 19 -5.773 -9.668 6.265 1.00 0.00 C ATOM 238 CE LYS A 19 -6.285 -8.679 7.303 1.00 0.00 C ATOM 239 NZ LYS A 19 -7.304 -7.749 6.739 1.00 0.00 N ATOM 0 H LYS A 19 -5.899 -8.643 2.450 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.101 -8.640 3.180 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.269 -10.660 3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.732 -10.478 4.603 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.410 -8.244 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.931 -8.378 4.559 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.593 -10.303 5.930 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.029 -10.322 6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.718 -9.226 8.141 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.448 -8.103 7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.722 -7.186 7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.851 -7.114 6.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.050 -8.297 6.266 1.00 0.00 H new ATOM 253 N PRO A 20 -2.169 -10.686 1.997 1.00 0.00 N ATOM 254 CA PRO A 20 -1.308 -10.216 3.064 1.00 0.00 C ATOM 255 C PRO A 20 -0.386 -9.058 2.653 1.00 0.00 C ATOM 256 O PRO A 20 0.742 -8.967 3.135 1.00 0.00 O ATOM 257 CB PRO A 20 -0.488 -11.469 3.361 1.00 0.00 C ATOM 258 CG PRO A 20 -0.361 -12.171 2.039 1.00 0.00 C ATOM 259 CD PRO A 20 -1.479 -11.665 1.150 1.00 0.00 C ATOM 0 HA PRO A 20 -1.872 -9.810 3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.490 -11.213 3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.985 -12.101 4.098 1.00 0.00 H new ATOM 0 HG2 PRO A 20 0.610 -11.968 1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.432 -13.251 2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.093 -11.207 0.239 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.145 -12.472 0.843 1.00 0.00 H new ATOM 267 N TYR A 21 -0.860 -8.178 1.774 1.00 0.00 N ATOM 268 CA TYR A 21 -0.054 -7.042 1.334 1.00 0.00 C ATOM 269 C TYR A 21 -0.051 -5.950 2.398 1.00 0.00 C ATOM 270 O TYR A 21 -1.042 -5.752 3.104 1.00 0.00 O ATOM 271 CB TYR A 21 -0.554 -6.478 -0.003 1.00 0.00 C ATOM 272 CG TYR A 21 -0.787 -7.534 -1.063 1.00 0.00 C ATOM 273 CD1 TYR A 21 0.263 -8.010 -1.830 1.00 0.00 C ATOM 274 CD2 TYR A 21 -2.053 -8.060 -1.292 1.00 0.00 C ATOM 275 CE1 TYR A 21 0.066 -8.975 -2.796 1.00 0.00 C ATOM 276 CE2 TYR A 21 -2.262 -9.027 -2.256 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.198 -9.480 -3.006 1.00 0.00 C ATOM 278 OH TYR A 21 -1.397 -10.438 -3.971 1.00 0.00 O ATOM 0 H TYR A 21 -1.789 -8.228 1.356 1.00 0.00 H new ATOM 0 HA TYR A 21 0.965 -7.398 1.185 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.484 -5.936 0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.172 -5.756 -0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.256 -7.618 -1.669 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.888 -7.706 -0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.898 -9.332 -3.384 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.252 -9.425 -2.421 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.125 -10.085 -4.844 1.00 0.00 H new ATOM 288 N LEU A 22 1.072 -5.261 2.525 1.00 0.00 N ATOM 289 CA LEU A 22 1.212 -4.213 3.523 1.00 0.00 C ATOM 290 C LEU A 22 1.544 -2.864 2.884 1.00 0.00 C ATOM 291 O LEU A 22 2.317 -2.790 1.927 1.00 0.00 O ATOM 292 CB LEU A 22 2.305 -4.605 4.522 1.00 0.00 C ATOM 293 CG LEU A 22 2.599 -3.578 5.619 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.396 -3.411 6.536 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.826 -3.988 6.417 1.00 0.00 C ATOM 0 H LEU A 22 1.900 -5.409 1.949 1.00 0.00 H new ATOM 0 HA LEU A 22 0.258 -4.105 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.019 -5.544 4.996 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.226 -4.794 3.970 1.00 0.00 H new ATOM 0 HG LEU A 22 2.802 -2.618 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.626 -2.677 7.308 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.540 -3.069 5.954 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.159 -4.367 7.003 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.020 -3.247 7.192 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.651 -4.959 6.879 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.688 -4.052 5.752 1.00 0.00 H new ATOM 307 N CYS A 23 0.957 -1.805 3.433 1.00 0.00 N ATOM 308 CA CYS A 23 1.184 -0.445 2.952 1.00 0.00 C ATOM 309 C CYS A 23 2.593 0.003 3.325 1.00 0.00 C ATOM 310 O CYS A 23 2.962 -0.008 4.499 1.00 0.00 O ATOM 311 CB CYS A 23 0.140 0.500 3.563 1.00 0.00 C ATOM 312 SG CYS A 23 0.242 2.230 2.995 1.00 0.00 S ATOM 0 H CYS A 23 0.312 -1.864 4.221 1.00 0.00 H new ATOM 0 HA CYS A 23 1.085 -0.421 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.854 0.116 3.334 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.246 0.482 4.648 1.00 0.00 H new ATOM 317 N SER A 24 3.386 0.377 2.333 1.00 0.00 N ATOM 318 CA SER A 24 4.751 0.804 2.586 1.00 0.00 C ATOM 319 C SER A 24 4.893 2.316 2.442 1.00 0.00 C ATOM 320 O SER A 24 4.512 2.898 1.423 1.00 0.00 O ATOM 321 CB SER A 24 5.728 0.079 1.648 1.00 0.00 C ATOM 322 OG SER A 24 5.468 0.383 0.287 1.00 0.00 O ATOM 0 H SER A 24 3.109 0.393 1.351 1.00 0.00 H new ATOM 0 HA SER A 24 4.998 0.540 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.750 0.364 1.896 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.650 -0.997 1.802 1.00 0.00 H new ATOM 0 HG SER A 24 4.574 0.062 0.045 1.00 0.00 H new ATOM 328 N CYS A 25 5.456 2.941 3.465 1.00 0.00 N ATOM 329 CA CYS A 25 5.679 4.379 3.476 1.00 0.00 C ATOM 330 C CYS A 25 7.179 4.647 3.479 1.00 0.00 C ATOM 331 O CYS A 25 7.727 5.158 4.454 1.00 0.00 O ATOM 332 CB CYS A 25 5.029 5.024 4.706 1.00 0.00 C ATOM 333 SG CYS A 25 3.213 4.882 4.763 1.00 0.00 S ATOM 0 H CYS A 25 5.771 2.466 4.311 1.00 0.00 H new ATOM 0 HA CYS A 25 5.224 4.816 2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.445 4.566 5.603 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.299 6.080 4.733 1.00 0.00 H new ATOM 338 N ILE A 26 7.841 4.256 2.396 1.00 0.00 N ATOM 339 CA ILE A 26 9.291 4.408 2.265 1.00 0.00 C ATOM 340 C ILE A 26 9.711 5.871 2.030 1.00 0.00 C ATOM 341 O ILE A 26 10.418 6.208 1.084 1.00 0.00 O ATOM 342 CB ILE A 26 9.838 3.480 1.160 1.00 0.00 C ATOM 343 CG1 ILE A 26 11.369 3.513 1.124 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.248 3.829 -0.203 1.00 0.00 C ATOM 345 CD1 ILE A 26 12.019 2.946 2.369 1.00 0.00 C ATOM 0 H ILE A 26 7.393 3.827 1.586 1.00 0.00 H new ATOM 0 HA ILE A 26 9.734 4.110 3.215 1.00 0.00 H new ATOM 0 HB ILE A 26 9.529 2.463 1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.715 2.952 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 26 11.698 4.543 0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.654 3.156 -0.958 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.164 3.723 -0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.504 4.857 -0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.103 3.003 2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.702 3.521 3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.720 1.905 2.494 1.00 0.00 H new ATOM 357 N PHE A 27 9.273 6.715 2.941 1.00 0.00 N ATOM 358 CA PHE A 27 9.572 8.153 2.937 1.00 0.00 C ATOM 359 C PHE A 27 9.159 8.846 1.636 1.00 0.00 C ATOM 360 O PHE A 27 9.681 9.909 1.301 1.00 0.00 O ATOM 361 CB PHE A 27 11.063 8.398 3.207 1.00 0.00 C ATOM 362 CG PHE A 27 11.488 8.127 4.627 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.277 6.886 5.213 1.00 0.00 C ATOM 364 CD2 PHE A 27 12.106 9.117 5.373 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.672 6.643 6.514 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.504 8.879 6.674 1.00 0.00 C ATOM 367 CZ PHE A 27 12.286 7.640 7.246 1.00 0.00 C ATOM 0 H PHE A 27 8.687 6.427 3.725 1.00 0.00 H new ATOM 0 HA PHE A 27 8.977 8.591 3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.650 7.769 2.538 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.300 9.433 2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.799 6.102 4.645 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.279 10.087 4.932 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.501 5.674 6.959 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.985 9.660 7.244 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.595 7.452 8.264 1.00 0.00 H new ATOM 377 N PHE A 28 8.206 8.266 0.921 1.00 0.00 N ATOM 378 CA PHE A 28 7.723 8.856 -0.320 1.00 0.00 C ATOM 379 C PHE A 28 6.214 8.973 -0.288 1.00 0.00 C ATOM 380 O PHE A 28 5.514 8.030 0.072 1.00 0.00 O ATOM 381 CB PHE A 28 8.134 8.037 -1.546 1.00 0.00 C ATOM 382 CG PHE A 28 9.535 8.294 -2.040 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.631 8.135 -1.209 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.750 8.690 -3.350 1.00 0.00 C ATOM 385 CE1 PHE A 28 11.912 8.366 -1.670 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.028 8.924 -3.820 1.00 0.00 C ATOM 387 CZ PHE A 28 12.111 8.763 -2.978 1.00 0.00 C ATOM 0 H PHE A 28 7.752 7.389 1.178 1.00 0.00 H new ATOM 0 HA PHE A 28 8.177 9.844 -0.403 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.037 6.978 -1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.435 8.246 -2.356 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.482 7.826 -0.185 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.907 8.818 -4.013 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.756 8.237 -1.009 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.180 9.232 -4.844 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.111 8.947 -3.341 1.00 0.00 H new ATOM 397 N TYR A 29 5.731 10.137 -0.667 1.00 0.00 N ATOM 398 CA TYR A 29 4.303 10.409 -0.709 1.00 0.00 C ATOM 399 C TYR A 29 3.749 10.103 -2.100 1.00 0.00 C ATOM 400 O TYR A 29 4.261 10.614 -3.095 1.00 0.00 O ATOM 401 CB TYR A 29 4.031 11.872 -0.342 1.00 0.00 C ATOM 402 CG TYR A 29 2.563 12.204 -0.186 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.776 11.541 0.749 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.964 13.181 -0.971 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.435 11.841 0.895 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.624 13.488 -0.829 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.136 12.816 0.104 1.00 0.00 C ATOM 408 OH TYR A 29 -1.470 13.117 0.247 1.00 0.00 O ATOM 0 H TYR A 29 6.313 10.923 -0.955 1.00 0.00 H new ATOM 0 HA TYR A 29 3.803 9.768 0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.547 12.104 0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.459 12.515 -1.112 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.220 10.779 1.372 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.555 13.709 -1.704 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.163 11.315 1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.174 14.251 -1.447 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.715 13.826 -0.384 1.00 0.00 H new ATOM 418 N PRO A 30 2.691 9.287 -2.195 1.00 0.00 N ATOM 419 CA PRO A 30 2.050 8.659 -1.054 1.00 0.00 C ATOM 420 C PRO A 30 2.601 7.263 -0.779 1.00 0.00 C ATOM 421 O PRO A 30 3.500 6.787 -1.477 1.00 0.00 O ATOM 422 CB PRO A 30 0.597 8.579 -1.516 1.00 0.00 C ATOM 423 CG PRO A 30 0.672 8.400 -3.002 1.00 0.00 C ATOM 424 CD PRO A 30 2.034 8.891 -3.448 1.00 0.00 C ATOM 0 HA PRO A 30 2.203 9.206 -0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.078 7.745 -1.044 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.049 9.484 -1.255 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.535 7.352 -3.270 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.120 8.962 -3.497 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.592 8.109 -3.963 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.950 9.730 -4.139 1.00 0.00 H new ATOM 432 N CYS A 31 2.039 6.601 0.215 1.00 0.00 N ATOM 433 CA CYS A 31 2.456 5.254 0.559 1.00 0.00 C ATOM 434 C CYS A 31 1.840 4.277 -0.432 1.00 0.00 C ATOM 435 O CYS A 31 0.926 4.643 -1.170 1.00 0.00 O ATOM 436 CB CYS A 31 2.016 4.908 1.981 1.00 0.00 C ATOM 437 SG CYS A 31 2.583 6.083 3.251 1.00 0.00 S ATOM 0 H CYS A 31 1.291 6.975 0.799 1.00 0.00 H new ATOM 0 HA CYS A 31 3.543 5.188 0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.928 4.858 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.387 3.914 2.231 1.00 0.00 H new ATOM 442 N SER A 32 2.334 3.050 -0.471 1.00 0.00 N ATOM 443 CA SER A 32 1.800 2.068 -1.404 1.00 0.00 C ATOM 444 C SER A 32 1.903 0.644 -0.859 1.00 0.00 C ATOM 445 O SER A 32 2.959 0.226 -0.383 1.00 0.00 O ATOM 446 CB SER A 32 2.532 2.186 -2.741 1.00 0.00 C ATOM 447 OG SER A 32 3.932 2.337 -2.545 1.00 0.00 O ATOM 0 H SER A 32 3.092 2.713 0.122 1.00 0.00 H new ATOM 0 HA SER A 32 0.740 2.277 -1.547 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.339 1.299 -3.344 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.145 3.040 -3.297 1.00 0.00 H new ATOM 0 HG SER A 32 4.201 3.247 -2.791 1.00 0.00 H new ATOM 453 N CYS A 33 0.806 -0.099 -0.945 1.00 0.00 N ATOM 454 CA CYS A 33 0.768 -1.472 -0.489 1.00 0.00 C ATOM 455 C CYS A 33 1.598 -2.314 -1.426 1.00 0.00 C ATOM 456 O CYS A 33 1.469 -2.194 -2.650 1.00 0.00 O ATOM 457 CB CYS A 33 -0.666 -2.016 -0.450 1.00 0.00 C ATOM 458 SG CYS A 33 -1.905 -0.839 0.180 1.00 0.00 S ATOM 0 H CYS A 33 -0.076 0.237 -1.332 1.00 0.00 H new ATOM 0 HA CYS A 33 1.167 -1.512 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.953 -2.321 -1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.685 -2.911 0.172 1.00 0.00 H new ATOM 463 N ARG A 34 2.452 -3.140 -0.847 1.00 0.00 N ATOM 464 CA ARG A 34 3.334 -4.012 -1.597 1.00 0.00 C ATOM 465 C ARG A 34 3.154 -5.440 -1.106 1.00 0.00 C ATOM 466 O ARG A 34 2.650 -5.652 -0.001 1.00 0.00 O ATOM 467 CB ARG A 34 4.794 -3.580 -1.403 1.00 0.00 C ATOM 468 CG ARG A 34 5.054 -2.119 -1.729 1.00 0.00 C ATOM 469 CD ARG A 34 4.983 -1.860 -3.222 1.00 0.00 C ATOM 470 NE ARG A 34 4.957 -0.431 -3.531 1.00 0.00 N ATOM 471 CZ ARG A 34 4.985 0.069 -4.767 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.078 -0.741 -5.816 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.918 1.382 -4.949 1.00 0.00 N ATOM 0 H ARG A 34 2.552 -3.224 0.165 1.00 0.00 H new ATOM 0 HA ARG A 34 3.088 -3.951 -2.657 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.084 -3.768 -0.369 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.433 -4.201 -2.031 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.322 -1.495 -1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.037 -1.831 -1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.841 -2.321 -3.711 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.091 -2.335 -3.630 1.00 0.00 H new ATOM 0 HE ARG A 34 4.915 0.225 -2.751 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.128 -1.750 -5.678 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.099 -0.353 -6.759 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.845 2.005 -4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.939 1.768 -5.893 1.00 0.00 H new ATOM 487 N PRO A 35 3.562 -6.439 -1.906 1.00 0.00 N ATOM 488 CA PRO A 35 3.446 -7.847 -1.522 1.00 0.00 C ATOM 489 C PRO A 35 4.214 -8.132 -0.238 1.00 0.00 C ATOM 490 O PRO A 35 5.172 -7.435 0.085 1.00 0.00 O ATOM 491 CB PRO A 35 4.058 -8.610 -2.702 1.00 0.00 C ATOM 492 CG PRO A 35 4.864 -7.600 -3.447 1.00 0.00 C ATOM 493 CD PRO A 35 4.179 -6.282 -3.233 1.00 0.00 C ATOM 0 HA PRO A 35 2.414 -8.138 -1.323 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.682 -9.434 -2.357 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.283 -9.041 -3.336 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.889 -7.571 -3.079 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.913 -7.846 -4.508 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.886 -5.452 -3.254 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.434 -6.085 -4.004 1.00 0.00 H new ATOM 501 N LYS A 36 3.791 -9.143 0.499 1.00 0.00 N ATOM 502 CA LYS A 36 4.454 -9.474 1.747 1.00 0.00 C ATOM 503 C LYS A 36 5.752 -10.214 1.461 1.00 0.00 C ATOM 504 O LYS A 36 5.747 -11.300 0.883 1.00 0.00 O ATOM 505 CB LYS A 36 3.533 -10.324 2.623 1.00 0.00 C ATOM 506 CG LYS A 36 4.113 -10.640 3.993 1.00 0.00 C ATOM 507 CD LYS A 36 3.166 -11.499 4.816 1.00 0.00 C ATOM 508 CE LYS A 36 3.748 -11.815 6.184 1.00 0.00 C ATOM 509 NZ LYS A 36 2.835 -12.666 6.995 1.00 0.00 N ATOM 0 H LYS A 36 3.001 -9.743 0.259 1.00 0.00 H new ATOM 0 HA LYS A 36 4.687 -8.554 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.585 -9.802 2.751 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.315 -11.259 2.106 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.065 -11.157 3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.318 -9.711 4.525 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.214 -10.982 4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.960 -12.428 4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.705 -12.323 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.946 -10.885 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.270 -12.858 7.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.931 -12.171 7.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.666 -13.564 6.499 1.00 0.00 H new ATOM 523 N GLY A 37 6.856 -9.593 1.846 1.00 0.00 N ATOM 524 CA GLY A 37 8.162 -10.168 1.605 1.00 0.00 C ATOM 525 C GLY A 37 8.828 -9.526 0.408 1.00 0.00 C ATOM 526 O GLY A 37 9.373 -10.215 -0.453 1.00 0.00 O ATOM 0 H GLY A 37 6.870 -8.693 2.325 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.789 -10.037 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.065 -11.241 1.439 1.00 0.00 H new ATOM 530 N TRP A 38 8.769 -8.199 0.359 1.00 0.00 N ATOM 531 CA TRP A 38 9.361 -7.441 -0.732 1.00 0.00 C ATOM 532 C TRP A 38 10.854 -7.239 -0.490 1.00 0.00 C ATOM 533 O TRP A 38 11.300 -7.454 0.660 1.00 0.00 O ATOM 534 CB TRP A 38 8.639 -6.087 -0.898 1.00 0.00 C ATOM 535 CG TRP A 38 8.782 -5.148 0.274 1.00 0.00 C ATOM 536 CD1 TRP A 38 9.915 -4.495 0.666 1.00 0.00 C ATOM 537 CD2 TRP A 38 7.757 -4.752 1.197 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.662 -3.725 1.774 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.345 -3.865 2.119 1.00 0.00 C ATOM 540 CE3 TRP A 38 6.402 -5.061 1.337 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.624 -3.286 3.162 1.00 0.00 C ATOM 542 CZ3 TRP A 38 5.687 -4.486 2.371 1.00 0.00 C ATOM 543 CH2 TRP A 38 6.300 -3.607 3.271 1.00 0.00 C ATOM 544 OXT TRP A 38 11.564 -6.858 -1.445 1.00 0.00 O ATOM 0 H TRP A 38 8.313 -7.625 1.069 1.00 0.00 H new ATOM 0 HA TRP A 38 9.241 -8.005 -1.657 1.00 0.00 H new ATOM 0 HB2 TRP A 38 9.023 -5.593 -1.791 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.579 -6.275 -1.068 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.874 -4.573 0.175 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.344 -3.143 2.261 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.920 -5.739 0.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.095 -2.608 3.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.639 -4.719 2.486 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.715 -3.173 4.068 1.00 0.00 H new TER 555 TRP A 38