USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 422 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 58 THR OG1 : rot 102:sc= 0.939 USER MOD Set 1.2: A 61 SER OG : rot 126:sc= 1.19 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -4.26! C(o=-4.3!,f=-15!) USER MOD Single : A 18 THR OG1 : rot 11:sc= 1.05 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0938 X(o=-0.094,f=0.15) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 141:sc= -0.234 (180deg=-1.43!) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -11.570 -5.315 7.576 1.00 0.00 N ATOM 33 CA GLU A 3 -12.345 -5.094 6.323 1.00 0.00 C ATOM 34 C GLU A 3 -12.594 -3.596 6.131 1.00 0.00 C ATOM 35 O GLU A 3 -13.246 -3.181 5.195 1.00 0.00 O ATOM 36 CB GLU A 3 -13.683 -5.831 6.411 1.00 0.00 C ATOM 37 CG GLU A 3 -14.611 -5.097 7.380 1.00 0.00 C ATOM 38 CD GLU A 3 -15.982 -5.773 7.384 1.00 0.00 C ATOM 39 OE1 GLU A 3 -16.258 -6.513 6.454 1.00 0.00 O ATOM 40 OE2 GLU A 3 -16.732 -5.541 8.318 1.00 0.00 O ATOM 0 HA GLU A 3 -11.778 -5.477 5.475 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.143 -5.889 5.425 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.524 -6.855 6.749 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.186 -5.106 8.384 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.710 -4.052 7.085 1.00 0.00 H new ATOM 47 N CYS A 4 -12.077 -2.781 7.009 1.00 0.00 N ATOM 48 CA CYS A 4 -12.281 -1.312 6.870 1.00 0.00 C ATOM 49 C CYS A 4 -11.316 -0.773 5.810 1.00 0.00 C ATOM 50 O CYS A 4 -10.115 -0.930 5.914 1.00 0.00 O ATOM 51 CB CYS A 4 -11.985 -0.624 8.209 1.00 0.00 C ATOM 52 SG CYS A 4 -13.404 -0.710 9.318 1.00 0.00 S ATOM 0 H CYS A 4 -11.523 -3.069 7.816 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.311 -1.113 6.576 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.123 -1.097 8.680 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.720 0.419 8.034 1.00 0.00 H new ATOM 57 N ASP A 5 -11.828 -0.133 4.795 1.00 0.00 N ATOM 58 CA ASP A 5 -10.933 0.421 3.739 1.00 0.00 C ATOM 59 C ASP A 5 -10.591 1.868 4.088 1.00 0.00 C ATOM 60 O ASP A 5 -9.576 2.395 3.679 1.00 0.00 O ATOM 61 CB ASP A 5 -11.636 0.373 2.376 1.00 0.00 C ATOM 62 CG ASP A 5 -10.599 0.531 1.265 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.134 1.642 1.067 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.284 -0.462 0.629 1.00 0.00 O ATOM 0 H ASP A 5 -12.824 0.030 4.651 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.021 -0.174 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.167 -0.572 2.261 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.380 1.167 2.310 1.00 0.00 H new ATOM 69 N CYS A 6 -11.433 2.515 4.848 1.00 0.00 N ATOM 70 CA CYS A 6 -11.159 3.929 5.232 1.00 0.00 C ATOM 71 C CYS A 6 -11.128 4.046 6.760 1.00 0.00 C ATOM 72 O CYS A 6 -11.370 3.090 7.470 1.00 0.00 O ATOM 73 CB CYS A 6 -12.263 4.831 4.665 1.00 0.00 C ATOM 74 SG CYS A 6 -13.781 4.633 5.637 1.00 0.00 S ATOM 0 H CYS A 6 -12.299 2.125 5.220 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.195 4.239 4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.941 5.872 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.453 4.577 3.622 1.00 0.00 H new ATOM 79 N SER A 7 -10.839 5.211 7.272 1.00 0.00 N ATOM 80 CA SER A 7 -10.804 5.386 8.751 1.00 0.00 C ATOM 81 C SER A 7 -11.846 6.429 9.166 1.00 0.00 C ATOM 82 O SER A 7 -12.023 6.711 10.334 1.00 0.00 O ATOM 83 CB SER A 7 -9.413 5.855 9.176 1.00 0.00 C ATOM 84 OG SER A 7 -8.924 6.793 8.227 1.00 0.00 O ATOM 0 H SER A 7 -10.626 6.049 6.730 1.00 0.00 H new ATOM 0 HA SER A 7 -11.029 4.436 9.235 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.457 6.310 10.165 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.735 5.004 9.246 1.00 0.00 H new ATOM 0 HG SER A 7 -8.033 7.097 8.497 1.00 0.00 H new ATOM 90 N SER A 8 -12.539 7.004 8.218 1.00 0.00 N ATOM 91 CA SER A 8 -13.570 8.024 8.561 1.00 0.00 C ATOM 92 C SER A 8 -14.884 7.676 7.849 1.00 0.00 C ATOM 93 O SER A 8 -14.872 7.260 6.707 1.00 0.00 O ATOM 94 CB SER A 8 -13.092 9.402 8.099 1.00 0.00 C ATOM 95 OG SER A 8 -11.858 9.263 7.407 1.00 0.00 O ATOM 0 H SER A 8 -12.435 6.811 7.222 1.00 0.00 H new ATOM 0 HA SER A 8 -13.730 8.035 9.639 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.838 9.859 7.448 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.969 10.063 8.957 1.00 0.00 H new ATOM 0 HG SER A 8 -11.550 10.144 7.108 1.00 0.00 H new ATOM 101 N PRO A 9 -15.978 7.853 8.547 1.00 0.00 N ATOM 102 CA PRO A 9 -17.318 7.560 8.007 1.00 0.00 C ATOM 103 C PRO A 9 -17.797 8.693 7.091 1.00 0.00 C ATOM 104 O PRO A 9 -18.685 8.515 6.282 1.00 0.00 O ATOM 105 CB PRO A 9 -18.194 7.467 9.259 1.00 0.00 C ATOM 106 CG PRO A 9 -17.458 8.258 10.369 1.00 0.00 C ATOM 107 CD PRO A 9 -15.983 8.357 9.935 1.00 0.00 C ATOM 0 HA PRO A 9 -17.343 6.654 7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.182 7.887 9.073 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.340 6.428 9.554 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -17.893 9.250 10.491 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.546 7.751 11.330 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.621 9.384 9.987 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.338 7.759 10.578 1.00 0.00 H new ATOM 115 N GLU A 10 -17.217 9.856 7.211 1.00 0.00 N ATOM 116 CA GLU A 10 -17.645 10.994 6.347 1.00 0.00 C ATOM 117 C GLU A 10 -16.846 10.970 5.042 1.00 0.00 C ATOM 118 O GLU A 10 -16.798 11.942 4.314 1.00 0.00 O ATOM 119 CB GLU A 10 -17.389 12.313 7.078 1.00 0.00 C ATOM 120 CG GLU A 10 -18.717 12.888 7.578 1.00 0.00 C ATOM 121 CD GLU A 10 -18.548 14.380 7.872 1.00 0.00 C ATOM 122 OE1 GLU A 10 -18.062 15.084 7.002 1.00 0.00 O ATOM 123 OE2 GLU A 10 -18.910 14.793 8.961 1.00 0.00 O ATOM 0 H GLU A 10 -16.467 10.068 7.869 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.708 10.903 6.124 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.712 12.150 7.917 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.902 13.023 6.409 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.495 12.740 6.829 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.037 12.363 8.478 1.00 0.00 H new ATOM 130 N ASN A 11 -16.218 9.868 4.743 1.00 0.00 N ATOM 131 CA ASN A 11 -15.420 9.778 3.487 1.00 0.00 C ATOM 132 C ASN A 11 -16.334 9.352 2.331 1.00 0.00 C ATOM 133 O ASN A 11 -17.196 8.513 2.507 1.00 0.00 O ATOM 134 CB ASN A 11 -14.310 8.741 3.671 1.00 0.00 C ATOM 135 CG ASN A 11 -13.344 8.801 2.487 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.709 8.476 1.374 1.00 0.00 O ATOM 137 ND2 ASN A 11 -12.119 9.205 2.680 1.00 0.00 N ATOM 0 H ASN A 11 -16.222 9.023 5.315 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.980 10.749 3.260 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.773 8.931 4.600 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.741 7.743 3.750 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.467 9.248 1.897 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.813 9.478 3.614 1.00 0.00 H new ATOM 144 N PRO A 12 -16.118 9.939 1.179 1.00 0.00 N ATOM 145 CA PRO A 12 -16.911 9.634 -0.025 1.00 0.00 C ATOM 146 C PRO A 12 -16.464 8.299 -0.632 1.00 0.00 C ATOM 147 O PRO A 12 -17.261 7.545 -1.155 1.00 0.00 O ATOM 148 CB PRO A 12 -16.601 10.802 -0.967 1.00 0.00 C ATOM 149 CG PRO A 12 -15.252 11.394 -0.498 1.00 0.00 C ATOM 150 CD PRO A 12 -15.067 10.957 0.968 1.00 0.00 C ATOM 0 HA PRO A 12 -17.978 9.532 0.175 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.537 10.461 -2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.390 11.553 -0.927 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.432 11.030 -1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.256 12.481 -0.581 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.073 10.544 1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.184 11.798 1.652 1.00 0.00 H new ATOM 158 N CYS A 13 -15.195 8.001 -0.561 1.00 0.00 N ATOM 159 CA CYS A 13 -14.693 6.717 -1.124 1.00 0.00 C ATOM 160 C CYS A 13 -14.794 5.621 -0.063 1.00 0.00 C ATOM 161 O CYS A 13 -13.976 4.725 -0.005 1.00 0.00 O ATOM 162 CB CYS A 13 -13.228 6.894 -1.530 1.00 0.00 C ATOM 163 SG CYS A 13 -13.147 7.450 -3.249 1.00 0.00 S ATOM 0 H CYS A 13 -14.483 8.594 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.289 6.436 -1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.743 7.620 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.690 5.953 -1.414 1.00 0.00 H new ATOM 168 N CYS A 14 -15.784 5.683 0.787 1.00 0.00 N ATOM 169 CA CYS A 14 -15.910 4.643 1.844 1.00 0.00 C ATOM 170 C CYS A 14 -17.370 4.203 1.995 1.00 0.00 C ATOM 171 O CYS A 14 -18.288 4.983 1.840 1.00 0.00 O ATOM 172 CB CYS A 14 -15.418 5.214 3.173 1.00 0.00 C ATOM 173 SG CYS A 14 -15.108 3.859 4.329 1.00 0.00 S ATOM 0 H CYS A 14 -16.505 6.404 0.794 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.309 3.779 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.506 5.791 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -16.161 5.896 3.586 1.00 0.00 H new ATOM 178 N ASP A 15 -17.577 2.955 2.313 1.00 0.00 N ATOM 179 CA ASP A 15 -18.958 2.434 2.497 1.00 0.00 C ATOM 180 C ASP A 15 -19.138 2.022 3.959 1.00 0.00 C ATOM 181 O ASP A 15 -18.614 1.013 4.399 1.00 0.00 O ATOM 182 CB ASP A 15 -19.167 1.214 1.596 1.00 0.00 C ATOM 183 CG ASP A 15 -20.652 1.082 1.247 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.413 1.944 1.650 1.00 0.00 O ATOM 185 OD2 ASP A 15 -20.999 0.121 0.582 1.00 0.00 O ATOM 0 H ASP A 15 -16.838 2.267 2.455 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.683 3.204 2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.577 1.316 0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.820 0.313 2.101 1.00 0.00 H new ATOM 190 N ALA A 16 -19.869 2.796 4.715 1.00 0.00 N ATOM 191 CA ALA A 16 -20.081 2.459 6.150 1.00 0.00 C ATOM 192 C ALA A 16 -20.759 1.092 6.258 1.00 0.00 C ATOM 193 O ALA A 16 -20.670 0.422 7.268 1.00 0.00 O ATOM 194 CB ALA A 16 -20.971 3.522 6.796 1.00 0.00 C ATOM 0 H ALA A 16 -20.329 3.649 4.399 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.120 2.429 6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -21.127 3.277 7.846 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -20.489 4.496 6.719 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.933 3.552 6.284 1.00 0.00 H new ATOM 200 N ALA A 17 -21.437 0.675 5.225 1.00 0.00 N ATOM 201 CA ALA A 17 -22.121 -0.647 5.269 1.00 0.00 C ATOM 202 C ALA A 17 -21.085 -1.745 5.519 1.00 0.00 C ATOM 203 O ALA A 17 -21.351 -2.720 6.194 1.00 0.00 O ATOM 204 CB ALA A 17 -22.824 -0.902 3.934 1.00 0.00 C ATOM 0 H ALA A 17 -21.547 1.192 4.353 1.00 0.00 H new ATOM 0 HA ALA A 17 -22.857 -0.651 6.073 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -23.325 -1.870 3.966 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.560 -0.118 3.755 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.089 -0.900 3.129 1.00 0.00 H new ATOM 210 N THR A 18 -19.907 -1.596 4.978 1.00 0.00 N ATOM 211 CA THR A 18 -18.856 -2.631 5.184 1.00 0.00 C ATOM 212 C THR A 18 -17.549 -1.962 5.617 1.00 0.00 C ATOM 213 O THR A 18 -16.525 -2.605 5.742 1.00 0.00 O ATOM 214 CB THR A 18 -18.631 -3.393 3.876 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.373 -4.055 3.924 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.650 -2.412 2.702 1.00 0.00 C ATOM 0 H THR A 18 -19.627 -0.802 4.402 1.00 0.00 H new ATOM 0 HA THR A 18 -19.179 -3.324 5.961 1.00 0.00 H new ATOM 0 HB THR A 18 -19.424 -4.129 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.022 -4.025 4.839 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.490 -2.956 1.771 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.615 -1.907 2.666 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.859 -1.674 2.832 1.00 0.00 H new ATOM 224 N CYS A 19 -17.568 -0.676 5.845 1.00 0.00 N ATOM 225 CA CYS A 19 -16.319 0.023 6.265 1.00 0.00 C ATOM 226 C CYS A 19 -15.301 -0.021 5.130 1.00 0.00 C ATOM 227 O CYS A 19 -14.150 0.321 5.307 1.00 0.00 O ATOM 228 CB CYS A 19 -15.715 -0.685 7.475 1.00 0.00 C ATOM 229 SG CYS A 19 -14.753 0.487 8.439 1.00 0.00 S ATOM 0 H CYS A 19 -18.392 -0.081 5.759 1.00 0.00 H new ATOM 0 HA CYS A 19 -16.562 1.056 6.515 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.506 -1.115 8.090 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.081 -1.509 7.148 1.00 0.00 H new ATOM 234 N LYS A 20 -15.704 -0.451 3.971 1.00 0.00 N ATOM 235 CA LYS A 20 -14.734 -0.526 2.844 1.00 0.00 C ATOM 236 C LYS A 20 -14.980 0.627 1.871 1.00 0.00 C ATOM 237 O LYS A 20 -15.585 1.616 2.217 1.00 0.00 O ATOM 238 CB LYS A 20 -14.893 -1.867 2.129 1.00 0.00 C ATOM 239 CG LYS A 20 -13.784 -2.819 2.581 1.00 0.00 C ATOM 240 CD LYS A 20 -13.294 -3.641 1.389 1.00 0.00 C ATOM 241 CE LYS A 20 -12.840 -5.018 1.873 1.00 0.00 C ATOM 242 NZ LYS A 20 -11.482 -4.909 2.477 1.00 0.00 N ATOM 0 H LYS A 20 -16.654 -0.752 3.754 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.718 -0.445 3.229 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.870 -2.297 2.352 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.847 -1.724 1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.957 -2.252 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.156 -3.481 3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.092 -3.747 0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.470 -3.128 0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.546 -5.408 2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.824 -5.721 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.172 -5.846 2.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.813 -4.554 1.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.512 -4.251 3.282 1.00 0.00 H new ATOM 256 N LEU A 21 -14.505 0.521 0.660 1.00 0.00 N ATOM 257 CA LEU A 21 -14.712 1.626 -0.316 1.00 0.00 C ATOM 258 C LEU A 21 -16.180 1.697 -0.725 1.00 0.00 C ATOM 259 O LEU A 21 -16.857 0.695 -0.840 1.00 0.00 O ATOM 260 CB LEU A 21 -13.876 1.372 -1.565 1.00 0.00 C ATOM 261 CG LEU A 21 -12.446 1.853 -1.336 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.514 1.125 -2.298 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.371 3.356 -1.597 1.00 0.00 C ATOM 0 H LEU A 21 -13.984 -0.281 0.306 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.413 2.563 0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.878 0.309 -1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.312 1.892 -2.418 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.147 1.646 -0.308 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.490 1.464 -2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.572 0.051 -2.119 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.812 1.338 -3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.351 3.703 -1.434 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.664 3.562 -2.626 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.044 3.877 -0.917 1.00 0.00 H new ATOM 275 N ARG A 22 -16.670 2.880 -0.961 1.00 0.00 N ATOM 276 CA ARG A 22 -18.091 3.027 -1.384 1.00 0.00 C ATOM 277 C ARG A 22 -18.182 2.870 -2.912 1.00 0.00 C ATOM 278 O ARG A 22 -19.001 2.116 -3.400 1.00 0.00 O ATOM 279 CB ARG A 22 -18.622 4.403 -0.932 1.00 0.00 C ATOM 280 CG ARG A 22 -19.648 4.951 -1.934 1.00 0.00 C ATOM 281 CD ARG A 22 -20.346 6.175 -1.338 1.00 0.00 C ATOM 282 NE ARG A 22 -21.692 6.332 -1.961 1.00 0.00 N ATOM 283 CZ ARG A 22 -21.887 7.246 -2.873 1.00 0.00 C ATOM 284 NH1 ARG A 22 -21.266 7.166 -4.019 1.00 0.00 N ATOM 285 NH2 ARG A 22 -22.705 8.236 -2.641 1.00 0.00 N ATOM 0 H ARG A 22 -16.149 3.753 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.705 2.256 -0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -19.081 4.314 0.053 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.792 5.103 -0.835 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.152 5.221 -2.866 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.383 4.182 -2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.444 6.061 -0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -19.747 7.069 -1.511 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.460 5.725 -1.675 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.629 6.390 -4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -21.418 7.879 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.192 8.296 -1.747 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -22.857 8.950 -3.354 1.00 0.00 H new ATOM 299 N PRO A 23 -17.340 3.583 -3.625 1.00 0.00 N ATOM 300 CA PRO A 23 -17.313 3.532 -5.096 1.00 0.00 C ATOM 301 C PRO A 23 -16.506 2.322 -5.573 1.00 0.00 C ATOM 302 O PRO A 23 -16.176 1.440 -4.804 1.00 0.00 O ATOM 303 CB PRO A 23 -16.610 4.833 -5.486 1.00 0.00 C ATOM 304 CG PRO A 23 -15.774 5.262 -4.257 1.00 0.00 C ATOM 305 CD PRO A 23 -16.346 4.507 -3.043 1.00 0.00 C ATOM 0 HA PRO A 23 -18.304 3.435 -5.539 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.972 4.684 -6.357 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.335 5.602 -5.750 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.721 5.019 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.835 6.340 -4.105 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.566 3.966 -2.507 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.807 5.191 -2.330 1.00 0.00 H new ATOM 313 N GLY A 24 -16.177 2.279 -6.835 1.00 0.00 N ATOM 314 CA GLY A 24 -15.380 1.134 -7.359 1.00 0.00 C ATOM 315 C GLY A 24 -13.893 1.480 -7.257 1.00 0.00 C ATOM 316 O GLY A 24 -13.058 0.884 -7.908 1.00 0.00 O ATOM 0 H GLY A 24 -16.426 2.987 -7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.597 0.231 -6.789 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.650 0.929 -8.395 1.00 0.00 H new ATOM 320 N ALA A 25 -13.564 2.445 -6.443 1.00 0.00 N ATOM 321 CA ALA A 25 -12.137 2.849 -6.288 1.00 0.00 C ATOM 322 C ALA A 25 -11.356 1.731 -5.592 1.00 0.00 C ATOM 323 O ALA A 25 -11.904 0.960 -4.832 1.00 0.00 O ATOM 324 CB ALA A 25 -12.069 4.122 -5.440 1.00 0.00 C ATOM 0 H ALA A 25 -14.226 2.974 -5.875 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.700 3.033 -7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.029 4.425 -5.321 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.625 4.919 -5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.505 3.930 -4.460 1.00 0.00 H new ATOM 330 N GLN A 26 -10.076 1.642 -5.842 1.00 0.00 N ATOM 331 CA GLN A 26 -9.264 0.580 -5.189 1.00 0.00 C ATOM 332 C GLN A 26 -9.096 0.921 -3.707 1.00 0.00 C ATOM 333 O GLN A 26 -9.064 0.052 -2.859 1.00 0.00 O ATOM 334 CB GLN A 26 -7.888 0.506 -5.854 1.00 0.00 C ATOM 335 CG GLN A 26 -7.658 -0.905 -6.399 1.00 0.00 C ATOM 336 CD GLN A 26 -7.096 -0.817 -7.819 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.020 -1.312 -8.090 1.00 0.00 O ATOM 338 NE2 GLN A 26 -7.784 -0.203 -8.742 1.00 0.00 N ATOM 0 H GLN A 26 -9.561 2.259 -6.470 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.766 -0.382 -5.292 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.824 1.234 -6.662 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.110 0.760 -5.134 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.965 -1.447 -5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.594 -1.463 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.687 0.212 -8.513 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.419 -0.138 -9.692 1.00 0.00 H new ATOM 347 N CYS A 27 -8.991 2.184 -3.395 1.00 0.00 N ATOM 348 CA CYS A 27 -8.831 2.599 -1.973 1.00 0.00 C ATOM 349 C CYS A 27 -9.396 4.012 -1.797 1.00 0.00 C ATOM 350 O CYS A 27 -9.402 4.809 -2.713 1.00 0.00 O ATOM 351 CB CYS A 27 -7.334 2.546 -1.601 1.00 0.00 C ATOM 352 SG CYS A 27 -6.887 3.855 -0.419 1.00 0.00 S ATOM 0 H CYS A 27 -9.009 2.950 -4.068 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.376 1.926 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.100 1.572 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.731 2.649 -2.503 1.00 0.00 H new ATOM 357 N GLY A 28 -9.849 4.330 -0.617 1.00 0.00 N ATOM 358 CA GLY A 28 -10.387 5.693 -0.368 1.00 0.00 C ATOM 359 C GLY A 28 -9.287 6.526 0.273 1.00 0.00 C ATOM 360 O GLY A 28 -9.124 7.695 -0.012 1.00 0.00 O ATOM 0 H GLY A 28 -9.869 3.702 0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.715 6.149 -1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.258 5.645 0.286 1.00 0.00 H new ATOM 364 N GLU A 29 -8.525 5.922 1.135 1.00 0.00 N ATOM 365 CA GLU A 29 -7.425 6.658 1.799 1.00 0.00 C ATOM 366 C GLU A 29 -6.271 5.689 2.084 1.00 0.00 C ATOM 367 O GLU A 29 -6.478 4.505 2.262 1.00 0.00 O ATOM 368 CB GLU A 29 -7.954 7.258 3.099 1.00 0.00 C ATOM 369 CG GLU A 29 -8.084 6.164 4.161 1.00 0.00 C ATOM 370 CD GLU A 29 -6.741 5.974 4.868 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.975 6.922 4.911 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.502 4.882 5.357 1.00 0.00 O ATOM 0 H GLU A 29 -8.619 4.944 1.409 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.058 7.459 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.280 8.040 3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.923 7.726 2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -8.852 6.435 4.885 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.398 5.229 3.698 1.00 0.00 H new ATOM 379 N GLY A 30 -5.060 6.174 2.128 1.00 0.00 N ATOM 380 CA GLY A 30 -3.910 5.263 2.400 1.00 0.00 C ATOM 381 C GLY A 30 -2.603 5.923 1.952 1.00 0.00 C ATOM 382 O GLY A 30 -2.602 6.971 1.339 1.00 0.00 O ATOM 0 H GLY A 30 -4.817 7.155 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.864 5.030 3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.050 4.319 1.873 1.00 0.00 H new ATOM 386 N LEU A 31 -1.486 5.313 2.257 1.00 0.00 N ATOM 387 CA LEU A 31 -0.175 5.900 1.853 1.00 0.00 C ATOM 388 C LEU A 31 -0.088 5.954 0.327 1.00 0.00 C ATOM 389 O LEU A 31 0.450 6.884 -0.241 1.00 0.00 O ATOM 390 CB LEU A 31 0.967 5.030 2.391 1.00 0.00 C ATOM 391 CG LEU A 31 1.670 5.750 3.543 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.486 6.922 2.993 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.625 6.274 4.530 1.00 0.00 C ATOM 0 H LEU A 31 -1.426 4.433 2.769 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.091 6.907 2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.576 4.072 2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.680 4.817 1.595 1.00 0.00 H new ATOM 0 HG LEU A 31 2.335 5.054 4.053 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.986 7.434 3.815 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.231 6.549 2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.822 7.619 2.481 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.125 6.787 5.351 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.041 6.970 4.019 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.045 5.439 4.923 1.00 0.00 H new ATOM 405 N CYS A 32 -0.605 4.960 -0.343 1.00 0.00 N ATOM 406 CA CYS A 32 -0.541 4.955 -1.830 1.00 0.00 C ATOM 407 C CYS A 32 -1.956 4.932 -2.411 1.00 0.00 C ATOM 408 O CYS A 32 -2.380 3.960 -3.004 1.00 0.00 O ATOM 409 CB CYS A 32 0.221 3.716 -2.299 1.00 0.00 C ATOM 410 SG CYS A 32 1.999 4.042 -2.219 1.00 0.00 S ATOM 0 H CYS A 32 -1.068 4.153 0.075 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.028 5.854 -2.172 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.032 2.861 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.068 3.461 -3.319 1.00 0.00 H new ATOM 415 N CYS A 33 -2.688 5.999 -2.252 1.00 0.00 N ATOM 416 CA CYS A 33 -4.072 6.042 -2.800 1.00 0.00 C ATOM 417 C CYS A 33 -4.275 7.357 -3.559 1.00 0.00 C ATOM 418 O CYS A 33 -4.628 8.368 -2.984 1.00 0.00 O ATOM 419 CB CYS A 33 -5.076 5.952 -1.650 1.00 0.00 C ATOM 420 SG CYS A 33 -4.976 4.314 -0.891 1.00 0.00 S ATOM 0 H CYS A 33 -2.387 6.844 -1.766 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.225 5.203 -3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.865 6.722 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.086 6.133 -2.019 1.00 0.00 H new ATOM 425 N GLU A 34 -4.058 7.350 -4.846 1.00 0.00 N ATOM 426 CA GLU A 34 -4.239 8.593 -5.644 1.00 0.00 C ATOM 427 C GLU A 34 -5.569 8.512 -6.385 1.00 0.00 C ATOM 428 O GLU A 34 -5.867 7.531 -7.038 1.00 0.00 O ATOM 429 CB GLU A 34 -3.100 8.727 -6.654 1.00 0.00 C ATOM 430 CG GLU A 34 -1.885 9.355 -5.972 1.00 0.00 C ATOM 431 CD GLU A 34 -1.589 10.712 -6.611 1.00 0.00 C ATOM 432 OE1 GLU A 34 -1.734 10.823 -7.817 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.222 11.620 -5.882 1.00 0.00 O ATOM 0 H GLU A 34 -3.762 6.533 -5.380 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.233 9.460 -4.983 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.839 7.748 -7.056 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.417 9.343 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.075 9.477 -4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.020 8.699 -6.069 1.00 0.00 H new ATOM 440 N GLN A 35 -6.379 9.524 -6.284 1.00 0.00 N ATOM 441 CA GLN A 35 -7.690 9.484 -6.977 1.00 0.00 C ATOM 442 C GLN A 35 -8.489 8.301 -6.434 1.00 0.00 C ATOM 443 O GLN A 35 -9.225 7.652 -7.150 1.00 0.00 O ATOM 444 CB GLN A 35 -7.474 9.313 -8.483 1.00 0.00 C ATOM 445 CG GLN A 35 -7.469 10.687 -9.158 1.00 0.00 C ATOM 446 CD GLN A 35 -8.887 11.037 -9.612 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.300 10.667 -10.693 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.655 11.742 -8.827 1.00 0.00 N ATOM 0 H GLN A 35 -6.190 10.374 -5.753 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.233 10.413 -6.803 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.530 8.801 -8.670 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.263 8.691 -8.906 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.101 11.443 -8.465 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.793 10.682 -10.013 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.309 12.053 -7.919 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.602 11.982 -9.121 1.00 0.00 H new ATOM 457 N CYS A 36 -8.339 8.015 -5.168 1.00 0.00 N ATOM 458 CA CYS A 36 -9.078 6.872 -4.564 1.00 0.00 C ATOM 459 C CYS A 36 -8.629 5.568 -5.225 1.00 0.00 C ATOM 460 O CYS A 36 -9.328 4.576 -5.202 1.00 0.00 O ATOM 461 CB CYS A 36 -10.580 7.064 -4.780 1.00 0.00 C ATOM 462 SG CYS A 36 -11.251 8.108 -3.466 1.00 0.00 S ATOM 0 H CYS A 36 -7.734 8.526 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.868 6.828 -3.495 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.762 7.522 -5.752 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.084 6.097 -4.784 1.00 0.00 H new ATOM 467 N LYS A 37 -7.465 5.562 -5.817 1.00 0.00 N ATOM 468 CA LYS A 37 -6.973 4.321 -6.480 1.00 0.00 C ATOM 469 C LYS A 37 -5.562 4.004 -5.998 1.00 0.00 C ATOM 470 O LYS A 37 -4.888 4.835 -5.425 1.00 0.00 O ATOM 471 CB LYS A 37 -6.960 4.524 -7.997 1.00 0.00 C ATOM 472 CG LYS A 37 -7.945 3.554 -8.653 1.00 0.00 C ATOM 473 CD LYS A 37 -8.970 4.342 -9.473 1.00 0.00 C ATOM 474 CE LYS A 37 -8.400 4.627 -10.864 1.00 0.00 C ATOM 475 NZ LYS A 37 -8.566 6.074 -11.181 1.00 0.00 N ATOM 0 H LYS A 37 -6.834 6.362 -5.870 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.634 3.492 -6.228 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.231 5.552 -8.239 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.956 4.358 -8.388 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.410 2.855 -9.296 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.451 2.962 -7.890 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.897 3.775 -9.557 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.213 5.278 -8.969 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.345 4.354 -10.900 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.912 4.019 -11.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.179 6.269 -12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.576 6.320 -11.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.059 6.645 -10.475 1.00 0.00 H new ATOM 489 N PHE A 38 -5.109 2.804 -6.231 1.00 0.00 N ATOM 490 CA PHE A 38 -3.741 2.431 -5.791 1.00 0.00 C ATOM 491 C PHE A 38 -2.725 3.228 -6.608 1.00 0.00 C ATOM 492 O PHE A 38 -2.860 3.387 -7.805 1.00 0.00 O ATOM 493 CB PHE A 38 -3.514 0.934 -6.028 1.00 0.00 C ATOM 494 CG PHE A 38 -4.287 0.108 -5.021 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.961 0.722 -3.955 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.324 -1.286 -5.156 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.667 -0.057 -3.032 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.033 -2.063 -4.233 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.704 -1.448 -3.171 1.00 0.00 C ATOM 0 H PHE A 38 -5.629 2.067 -6.707 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.624 2.651 -4.730 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.826 0.670 -7.038 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.451 0.706 -5.953 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.935 1.796 -3.847 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.804 -1.762 -5.974 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.184 0.417 -2.211 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.062 -3.137 -4.341 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.251 -2.047 -2.458 1.00 0.00 H new ATOM 509 N SER A 39 -1.714 3.736 -5.967 1.00 0.00 N ATOM 510 CA SER A 39 -0.693 4.533 -6.704 1.00 0.00 C ATOM 511 C SER A 39 0.094 3.610 -7.640 1.00 0.00 C ATOM 512 O SER A 39 -0.354 3.290 -8.723 1.00 0.00 O ATOM 513 CB SER A 39 0.259 5.195 -5.704 1.00 0.00 C ATOM 514 OG SER A 39 -0.425 6.240 -5.026 1.00 0.00 O ATOM 0 H SER A 39 -1.548 3.635 -4.966 1.00 0.00 H new ATOM 0 HA SER A 39 -1.187 5.306 -7.293 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.623 4.458 -4.988 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.131 5.592 -6.223 1.00 0.00 H new ATOM 0 HG SER A 39 0.181 6.665 -4.384 1.00 0.00 H new ATOM 520 N ARG A 40 1.259 3.179 -7.243 1.00 0.00 N ATOM 521 CA ARG A 40 2.054 2.282 -8.128 1.00 0.00 C ATOM 522 C ARG A 40 2.717 1.186 -7.293 1.00 0.00 C ATOM 523 O ARG A 40 2.748 1.246 -6.080 1.00 0.00 O ATOM 524 CB ARG A 40 3.135 3.096 -8.843 1.00 0.00 C ATOM 525 CG ARG A 40 3.286 2.594 -10.281 1.00 0.00 C ATOM 526 CD ARG A 40 4.293 3.474 -11.025 1.00 0.00 C ATOM 527 NE ARG A 40 3.605 4.692 -11.537 1.00 0.00 N ATOM 528 CZ ARG A 40 4.294 5.766 -11.806 1.00 0.00 C ATOM 529 NH1 ARG A 40 5.287 5.710 -12.651 1.00 0.00 N ATOM 530 NH2 ARG A 40 3.990 6.898 -11.232 1.00 0.00 N ATOM 0 H ARG A 40 1.693 3.407 -6.349 1.00 0.00 H new ATOM 0 HA ARG A 40 1.391 1.826 -8.864 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.869 4.153 -8.842 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.083 3.005 -8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.622 1.557 -10.282 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.322 2.617 -10.789 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.108 3.757 -10.358 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.736 2.919 -11.852 1.00 0.00 H new ATOM 0 HE ARG A 40 2.595 4.686 -11.677 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.524 4.826 -13.101 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.826 6.550 -12.861 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.213 6.943 -10.573 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.529 7.738 -11.443 1.00 0.00 H new ATOM 544 N ALA A 41 3.255 0.189 -7.939 1.00 0.00 N ATOM 545 CA ALA A 41 3.925 -0.911 -7.193 1.00 0.00 C ATOM 546 C ALA A 41 5.368 -0.503 -6.902 1.00 0.00 C ATOM 547 O ALA A 41 6.112 -0.144 -7.792 1.00 0.00 O ATOM 548 CB ALA A 41 3.912 -2.185 -8.042 1.00 0.00 C ATOM 0 H ALA A 41 3.259 0.089 -8.954 1.00 0.00 H new ATOM 0 HA ALA A 41 3.399 -1.099 -6.257 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.403 -2.991 -7.496 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.882 -2.468 -8.258 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.442 -2.005 -8.977 1.00 0.00 H new ATOM 554 N GLY A 42 5.768 -0.542 -5.662 1.00 0.00 N ATOM 555 CA GLY A 42 7.160 -0.143 -5.322 1.00 0.00 C ATOM 556 C GLY A 42 7.210 1.376 -5.149 1.00 0.00 C ATOM 557 O GLY A 42 8.092 2.042 -5.657 1.00 0.00 O ATOM 0 H GLY A 42 5.192 -0.832 -4.872 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.481 -0.638 -4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.845 -0.456 -6.110 1.00 0.00 H new ATOM 561 N LYS A 43 6.272 1.927 -4.429 1.00 0.00 N ATOM 562 CA LYS A 43 6.265 3.403 -4.214 1.00 0.00 C ATOM 563 C LYS A 43 6.809 3.687 -2.817 1.00 0.00 C ATOM 564 O LYS A 43 6.371 3.106 -1.847 1.00 0.00 O ATOM 565 CB LYS A 43 4.827 3.937 -4.355 1.00 0.00 C ATOM 566 CG LYS A 43 4.632 5.196 -3.498 1.00 0.00 C ATOM 567 CD LYS A 43 5.507 6.327 -4.040 1.00 0.00 C ATOM 568 CE LYS A 43 4.666 7.595 -4.194 1.00 0.00 C ATOM 569 NZ LYS A 43 4.135 7.674 -5.583 1.00 0.00 N ATOM 0 H LYS A 43 5.510 1.420 -3.980 1.00 0.00 H new ATOM 0 HA LYS A 43 6.889 3.901 -4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.619 4.166 -5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.116 3.169 -4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.584 5.496 -3.508 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.893 4.986 -2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.341 6.511 -3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.934 6.042 -5.002 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.843 7.587 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.271 8.474 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.563 8.536 -5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.927 7.700 -6.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.543 6.841 -5.776 1.00 0.00 H new ATOM 583 N ILE A 44 7.759 4.570 -2.702 1.00 0.00 N ATOM 584 CA ILE A 44 8.329 4.867 -1.361 1.00 0.00 C ATOM 585 C ILE A 44 7.241 5.433 -0.449 1.00 0.00 C ATOM 586 O ILE A 44 7.024 6.626 -0.382 1.00 0.00 O ATOM 587 CB ILE A 44 9.463 5.885 -1.496 1.00 0.00 C ATOM 588 CG1 ILE A 44 9.996 6.239 -0.106 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.936 7.148 -2.175 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.658 5.009 0.519 1.00 0.00 C ATOM 0 H ILE A 44 8.164 5.097 -3.476 1.00 0.00 H new ATOM 0 HA ILE A 44 8.719 3.946 -0.928 1.00 0.00 H new ATOM 0 HB ILE A 44 10.266 5.458 -2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.716 7.054 -0.178 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.182 6.588 0.529 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.744 7.873 -2.271 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.554 6.897 -3.165 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.134 7.576 -1.574 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.037 5.263 1.509 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.926 4.206 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.484 4.680 -0.112 1.00 0.00 H new ATOM 602 N CYS A 45 6.570 4.575 0.268 1.00 0.00 N ATOM 603 CA CYS A 45 5.505 5.039 1.201 1.00 0.00 C ATOM 604 C CYS A 45 6.172 5.625 2.437 1.00 0.00 C ATOM 605 O CYS A 45 5.591 6.400 3.170 1.00 0.00 O ATOM 606 CB CYS A 45 4.640 3.852 1.621 1.00 0.00 C ATOM 607 SG CYS A 45 5.708 2.481 2.133 1.00 0.00 S ATOM 0 H CYS A 45 6.715 3.566 0.248 1.00 0.00 H new ATOM 0 HA CYS A 45 4.881 5.787 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.981 4.140 2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.002 3.541 0.793 1.00 0.00 H new ATOM 612 N ARG A 46 7.395 5.250 2.670 1.00 0.00 N ATOM 613 CA ARG A 46 8.122 5.774 3.862 1.00 0.00 C ATOM 614 C ARG A 46 9.623 5.827 3.572 1.00 0.00 C ATOM 615 O ARG A 46 10.265 4.814 3.379 1.00 0.00 O ATOM 616 CB ARG A 46 7.864 4.853 5.055 1.00 0.00 C ATOM 617 CG ARG A 46 7.428 5.687 6.261 1.00 0.00 C ATOM 618 CD ARG A 46 6.123 5.121 6.824 1.00 0.00 C ATOM 619 NE ARG A 46 5.476 6.139 7.698 1.00 0.00 N ATOM 620 CZ ARG A 46 5.570 6.035 8.994 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.707 5.699 9.540 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.528 6.266 9.746 1.00 0.00 N ATOM 0 H ARG A 46 7.926 4.603 2.088 1.00 0.00 H new ATOM 0 HA ARG A 46 7.767 6.779 4.090 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.092 4.125 4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.766 4.291 5.296 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.204 5.673 7.027 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.289 6.727 5.967 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.452 4.846 6.010 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.323 4.213 7.392 1.00 0.00 H new ATOM 0 HE ARG A 46 4.961 6.916 7.283 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.521 5.518 8.953 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.781 5.617 10.554 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.639 6.528 9.320 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.603 6.184 10.760 1.00 0.00 H new ATOM 636 N ILE A 47 10.190 7.004 3.546 1.00 0.00 N ATOM 637 CA ILE A 47 11.650 7.123 3.273 1.00 0.00 C ATOM 638 C ILE A 47 12.407 7.250 4.595 1.00 0.00 C ATOM 639 O ILE A 47 11.908 7.801 5.557 1.00 0.00 O ATOM 640 CB ILE A 47 11.910 8.363 2.419 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.385 8.399 2.007 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.579 9.619 3.228 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.664 7.274 1.009 1.00 0.00 C ATOM 0 H ILE A 47 9.704 7.887 3.702 1.00 0.00 H new ATOM 0 HA ILE A 47 11.992 6.236 2.740 1.00 0.00 H new ATOM 0 HB ILE A 47 11.283 8.327 1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.625 9.364 1.560 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.022 8.287 2.885 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.765 10.504 2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.530 9.595 3.524 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.206 9.654 4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.714 7.300 0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.440 6.313 1.472 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.038 7.407 0.127 1.00 0.00 H new ATOM 655 N ALA A 48 13.610 6.745 4.652 1.00 0.00 N ATOM 656 CA ALA A 48 14.401 6.839 5.912 1.00 0.00 C ATOM 657 C ALA A 48 15.741 7.518 5.621 1.00 0.00 C ATOM 658 O ALA A 48 16.355 7.287 4.598 1.00 0.00 O ATOM 659 CB ALA A 48 14.652 5.435 6.466 1.00 0.00 C ATOM 0 H ALA A 48 14.079 6.271 3.880 1.00 0.00 H new ATOM 0 HA ALA A 48 13.846 7.424 6.646 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.230 5.505 7.387 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.698 4.949 6.673 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.206 4.849 5.733 1.00 0.00 H new ATOM 665 N ARG A 49 16.200 8.353 6.511 1.00 0.00 N ATOM 666 CA ARG A 49 17.499 9.044 6.283 1.00 0.00 C ATOM 667 C ARG A 49 18.531 8.534 7.291 1.00 0.00 C ATOM 668 O ARG A 49 18.588 8.986 8.418 1.00 0.00 O ATOM 669 CB ARG A 49 17.311 10.551 6.460 1.00 0.00 C ATOM 670 CG ARG A 49 16.512 11.107 5.279 1.00 0.00 C ATOM 671 CD ARG A 49 15.283 11.852 5.799 1.00 0.00 C ATOM 672 NE ARG A 49 15.719 13.013 6.623 1.00 0.00 N ATOM 673 CZ ARG A 49 16.606 13.848 6.154 1.00 0.00 C ATOM 674 NH1 ARG A 49 16.226 14.859 5.421 1.00 0.00 N ATOM 675 NH2 ARG A 49 17.872 13.671 6.415 1.00 0.00 N ATOM 0 H ARG A 49 15.732 8.587 7.386 1.00 0.00 H new ATOM 0 HA ARG A 49 17.849 8.839 5.271 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.789 10.756 7.395 1.00 0.00 H new ATOM 0 HB3 ARG A 49 18.281 11.045 6.521 1.00 0.00 H new ATOM 0 HG2 ARG A 49 17.135 11.779 4.689 1.00 0.00 H new ATOM 0 HG3 ARG A 49 16.206 10.295 4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.671 12.194 4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.663 11.182 6.395 1.00 0.00 H new ATOM 0 HE ARG A 49 15.325 13.156 7.553 1.00 0.00 H new ATOM 0 HH11 ARG A 49 15.236 14.996 5.215 1.00 0.00 H new ATOM 0 HH12 ARG A 49 16.919 15.512 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 49 18.169 12.880 6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 49 18.564 14.324 6.048 1.00 0.00 H new ATOM 689 N GLY A 50 19.348 7.596 6.895 1.00 0.00 N ATOM 690 CA GLY A 50 20.375 7.058 7.830 1.00 0.00 C ATOM 691 C GLY A 50 20.518 5.549 7.616 1.00 0.00 C ATOM 692 O GLY A 50 20.276 5.040 6.540 1.00 0.00 O ATOM 0 H GLY A 50 19.348 7.179 5.964 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.331 7.553 7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 50 20.088 7.264 8.861 1.00 0.00 H new ATOM 696 N ASP A 51 20.909 4.829 8.632 1.00 0.00 N ATOM 697 CA ASP A 51 21.068 3.354 8.483 1.00 0.00 C ATOM 698 C ASP A 51 19.690 2.686 8.483 1.00 0.00 C ATOM 699 O ASP A 51 19.572 1.489 8.310 1.00 0.00 O ATOM 700 CB ASP A 51 21.897 2.810 9.649 1.00 0.00 C ATOM 701 CG ASP A 51 23.167 2.149 9.110 1.00 0.00 C ATOM 702 OD1 ASP A 51 23.046 1.141 8.434 1.00 0.00 O ATOM 703 OD2 ASP A 51 24.240 2.663 9.382 1.00 0.00 O ATOM 0 H ASP A 51 21.125 5.198 9.558 1.00 0.00 H new ATOM 0 HA ASP A 51 21.575 3.138 7.543 1.00 0.00 H new ATOM 0 HB2 ASP A 51 22.157 3.619 10.332 1.00 0.00 H new ATOM 0 HB3 ASP A 51 21.312 2.088 10.218 1.00 0.00 H new ATOM 708 N MET A 52 18.647 3.448 8.674 1.00 0.00 N ATOM 709 CA MET A 52 17.282 2.850 8.682 1.00 0.00 C ATOM 710 C MET A 52 16.873 2.497 7.249 1.00 0.00 C ATOM 711 O MET A 52 17.285 3.148 6.310 1.00 0.00 O ATOM 712 CB MET A 52 16.288 3.855 9.266 1.00 0.00 C ATOM 713 CG MET A 52 16.510 3.977 10.775 1.00 0.00 C ATOM 714 SD MET A 52 17.107 5.641 11.163 1.00 0.00 S ATOM 715 CE MET A 52 15.654 6.544 10.575 1.00 0.00 C ATOM 0 H MET A 52 18.681 4.456 8.824 1.00 0.00 H new ATOM 0 HA MET A 52 17.283 1.947 9.292 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.415 4.827 8.790 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.267 3.532 9.063 1.00 0.00 H new ATOM 0 HG2 MET A 52 15.580 3.779 11.308 1.00 0.00 H new ATOM 0 HG3 MET A 52 17.233 3.232 11.109 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.443 7.373 11.250 1.00 0.00 H new ATOM 0 HE2 MET A 52 15.846 6.931 9.574 1.00 0.00 H new ATOM 0 HE3 MET A 52 14.796 5.873 10.546 1.00 0.00 H new ATOM 725 N PRO A 53 16.073 1.468 7.125 1.00 0.00 N ATOM 726 CA PRO A 53 15.585 0.993 5.820 1.00 0.00 C ATOM 727 C PRO A 53 14.456 1.894 5.310 1.00 0.00 C ATOM 728 O PRO A 53 14.099 2.872 5.935 1.00 0.00 O ATOM 729 CB PRO A 53 15.071 -0.418 6.120 1.00 0.00 C ATOM 730 CG PRO A 53 14.771 -0.459 7.637 1.00 0.00 C ATOM 731 CD PRO A 53 15.581 0.685 8.278 1.00 0.00 C ATOM 0 HA PRO A 53 16.351 1.004 5.045 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.174 -0.636 5.540 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.815 -1.168 5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 53 13.705 -0.331 7.825 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.056 -1.421 8.062 1.00 0.00 H new ATOM 0 HD2 PRO A 53 14.960 1.292 8.937 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.405 0.302 8.880 1.00 0.00 H new ATOM 739 N ASP A 54 13.893 1.570 4.178 1.00 0.00 N ATOM 740 CA ASP A 54 12.789 2.405 3.627 1.00 0.00 C ATOM 741 C ASP A 54 11.538 1.545 3.456 1.00 0.00 C ATOM 742 O ASP A 54 11.569 0.344 3.635 1.00 0.00 O ATOM 743 CB ASP A 54 13.201 2.975 2.264 1.00 0.00 C ATOM 744 CG ASP A 54 14.188 2.024 1.582 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.363 2.091 1.902 1.00 0.00 O ATOM 746 OD2 ASP A 54 13.751 1.243 0.752 1.00 0.00 O ATOM 0 H ASP A 54 14.150 0.762 3.611 1.00 0.00 H new ATOM 0 HA ASP A 54 12.581 3.225 4.315 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.321 3.112 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.657 3.957 2.393 1.00 0.00 H new ATOM 751 N ASP A 55 10.437 2.148 3.104 1.00 0.00 N ATOM 752 CA ASP A 55 9.185 1.365 2.912 1.00 0.00 C ATOM 753 C ASP A 55 8.616 1.680 1.529 1.00 0.00 C ATOM 754 O ASP A 55 8.459 2.828 1.164 1.00 0.00 O ATOM 755 CB ASP A 55 8.168 1.753 3.987 1.00 0.00 C ATOM 756 CG ASP A 55 8.834 1.693 5.364 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.805 0.965 5.499 1.00 0.00 O ATOM 758 OD2 ASP A 55 8.364 2.375 6.259 1.00 0.00 O ATOM 0 H ASP A 55 10.350 3.151 2.941 1.00 0.00 H new ATOM 0 HA ASP A 55 9.397 0.299 2.991 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.788 2.757 3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.313 1.078 3.955 1.00 0.00 H new ATOM 763 N ARG A 56 8.316 0.678 0.749 1.00 0.00 N ATOM 764 CA ARG A 56 7.776 0.947 -0.608 1.00 0.00 C ATOM 765 C ARG A 56 6.433 0.232 -0.796 1.00 0.00 C ATOM 766 O ARG A 56 6.279 -0.921 -0.447 1.00 0.00 O ATOM 767 CB ARG A 56 8.772 0.446 -1.656 1.00 0.00 C ATOM 768 CG ARG A 56 10.185 0.893 -1.270 1.00 0.00 C ATOM 769 CD ARG A 56 11.034 1.049 -2.532 1.00 0.00 C ATOM 770 NE ARG A 56 12.477 1.076 -2.160 1.00 0.00 N ATOM 771 CZ ARG A 56 13.389 0.832 -3.063 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.327 -0.260 -3.773 1.00 0.00 N ATOM 773 NH2 ARG A 56 14.360 1.681 -3.254 1.00 0.00 N ATOM 0 H ARG A 56 8.421 -0.307 0.992 1.00 0.00 H new ATOM 0 HA ARG A 56 7.624 2.020 -0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.729 -0.641 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.510 0.838 -2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.144 1.838 -0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.639 0.162 -0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.840 0.225 -3.218 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.765 1.968 -3.053 1.00 0.00 H new ATOM 0 HE ARG A 56 12.752 1.285 -1.200 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.567 -0.923 -3.623 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.039 -0.451 -4.478 1.00 0.00 H new ATOM 0 HH21 ARG A 56 14.407 2.535 -2.698 1.00 0.00 H new ATOM 0 HH22 ARG A 56 15.072 1.491 -3.959 1.00 0.00 H new ATOM 787 N CYS A 57 5.462 0.911 -1.350 1.00 0.00 N ATOM 788 CA CYS A 57 4.129 0.267 -1.565 1.00 0.00 C ATOM 789 C CYS A 57 4.288 -0.936 -2.495 1.00 0.00 C ATOM 790 O CYS A 57 5.256 -1.046 -3.222 1.00 0.00 O ATOM 791 CB CYS A 57 3.165 1.256 -2.225 1.00 0.00 C ATOM 792 SG CYS A 57 2.720 2.558 -1.054 1.00 0.00 S ATOM 0 H CYS A 57 5.532 1.880 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 57 3.735 -0.046 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.628 1.693 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.268 0.734 -2.560 1.00 0.00 H new ATOM 797 N THR A 58 3.337 -1.832 -2.482 1.00 0.00 N ATOM 798 CA THR A 58 3.420 -3.028 -3.367 1.00 0.00 C ATOM 799 C THR A 58 2.513 -2.834 -4.584 1.00 0.00 C ATOM 800 O THR A 58 2.350 -3.723 -5.396 1.00 0.00 O ATOM 801 CB THR A 58 2.970 -4.270 -2.594 1.00 0.00 C ATOM 802 OG1 THR A 58 1.741 -3.997 -1.935 1.00 0.00 O ATOM 803 CG2 THR A 58 4.033 -4.646 -1.561 1.00 0.00 C ATOM 0 H THR A 58 2.504 -1.786 -1.895 1.00 0.00 H new ATOM 0 HA THR A 58 4.450 -3.157 -3.699 1.00 0.00 H new ATOM 0 HB THR A 58 2.834 -5.099 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.003 -4.399 -2.439 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.710 -5.531 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.974 -4.857 -2.068 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.173 -3.819 -0.865 1.00 0.00 H new ATOM 811 N GLY A 59 1.915 -1.681 -4.717 1.00 0.00 N ATOM 812 CA GLY A 59 1.017 -1.440 -5.881 1.00 0.00 C ATOM 813 C GLY A 59 -0.384 -1.966 -5.559 1.00 0.00 C ATOM 814 O GLY A 59 -1.376 -1.310 -5.807 1.00 0.00 O ATOM 0 H GLY A 59 2.010 -0.897 -4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.974 -0.375 -6.107 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.410 -1.939 -6.767 1.00 0.00 H new ATOM 818 N GLN A 60 -0.472 -3.147 -5.006 1.00 0.00 N ATOM 819 CA GLN A 60 -1.808 -3.712 -4.667 1.00 0.00 C ATOM 820 C GLN A 60 -2.158 -3.358 -3.220 1.00 0.00 C ATOM 821 O GLN A 60 -3.187 -3.752 -2.707 1.00 0.00 O ATOM 822 CB GLN A 60 -1.772 -5.234 -4.818 1.00 0.00 C ATOM 823 CG GLN A 60 -1.503 -5.598 -6.278 1.00 0.00 C ATOM 824 CD GLN A 60 -1.608 -7.114 -6.455 1.00 0.00 C ATOM 825 OE1 GLN A 60 -0.626 -7.820 -6.343 1.00 0.00 O ATOM 826 NE2 GLN A 60 -2.768 -7.648 -6.729 1.00 0.00 N ATOM 0 H GLN A 60 0.323 -3.743 -4.775 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.558 -3.295 -5.339 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.996 -5.655 -4.179 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.720 -5.664 -4.494 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.220 -5.095 -6.927 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.511 -5.255 -6.572 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.593 -7.055 -6.823 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.849 -8.658 -6.849 1.00 0.00 H new ATOM 835 N SER A 61 -1.312 -2.617 -2.555 1.00 0.00 N ATOM 836 CA SER A 61 -1.604 -2.244 -1.142 1.00 0.00 C ATOM 837 C SER A 61 -1.742 -0.724 -1.033 1.00 0.00 C ATOM 838 O SER A 61 -0.879 0.019 -1.457 1.00 0.00 O ATOM 839 CB SER A 61 -0.461 -2.720 -0.243 1.00 0.00 C ATOM 840 OG SER A 61 -0.311 -4.127 -0.378 1.00 0.00 O ATOM 0 H SER A 61 -0.434 -2.255 -2.928 1.00 0.00 H new ATOM 0 HA SER A 61 -2.535 -2.715 -0.826 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.466 -2.216 -0.517 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.669 -2.463 0.796 1.00 0.00 H new ATOM 0 HG SER A 61 0.616 -4.336 -0.616 1.00 0.00 H new ATOM 846 N ALA A 62 -2.822 -0.259 -0.470 1.00 0.00 N ATOM 847 CA ALA A 62 -3.018 1.212 -0.333 1.00 0.00 C ATOM 848 C ALA A 62 -2.192 1.731 0.843 1.00 0.00 C ATOM 849 O ALA A 62 -1.513 2.733 0.743 1.00 0.00 O ATOM 850 CB ALA A 62 -4.497 1.507 -0.079 1.00 0.00 C ATOM 0 H ALA A 62 -3.578 -0.834 -0.098 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.697 1.706 -1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.641 2.583 0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.091 1.138 -0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.815 1.011 0.838 1.00 0.00 H new ATOM 856 N ASP A 63 -2.244 1.056 1.958 1.00 0.00 N ATOM 857 CA ASP A 63 -1.462 1.514 3.139 1.00 0.00 C ATOM 858 C ASP A 63 -0.005 1.078 2.986 1.00 0.00 C ATOM 859 O ASP A 63 0.373 0.479 1.998 1.00 0.00 O ATOM 860 CB ASP A 63 -2.048 0.900 4.410 1.00 0.00 C ATOM 861 CG ASP A 63 -3.575 0.919 4.327 1.00 0.00 C ATOM 862 OD1 ASP A 63 -4.148 1.973 4.549 1.00 0.00 O ATOM 863 OD2 ASP A 63 -4.146 -0.121 4.042 1.00 0.00 O ATOM 0 H ASP A 63 -2.793 0.209 2.102 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.511 2.601 3.207 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.692 -0.123 4.530 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.713 1.458 5.284 1.00 0.00 H new ATOM 868 N CYS A 64 0.819 1.374 3.954 1.00 0.00 N ATOM 869 CA CYS A 64 2.252 0.978 3.858 1.00 0.00 C ATOM 870 C CYS A 64 2.682 0.274 5.143 1.00 0.00 C ATOM 871 O CYS A 64 2.430 0.753 6.230 1.00 0.00 O ATOM 872 CB CYS A 64 3.111 2.227 3.642 1.00 0.00 C ATOM 873 SG CYS A 64 4.859 1.803 3.832 1.00 0.00 S ATOM 0 H CYS A 64 0.562 1.872 4.806 1.00 0.00 H new ATOM 0 HA CYS A 64 2.383 0.296 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.932 2.636 2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.834 3.000 4.359 1.00 0.00 H new ATOM 878 N PRO A 65 3.328 -0.849 4.969 1.00 0.00 N ATOM 879 CA PRO A 65 3.822 -1.655 6.088 1.00 0.00 C ATOM 880 C PRO A 65 5.129 -1.065 6.625 1.00 0.00 C ATOM 881 O PRO A 65 5.421 0.098 6.429 1.00 0.00 O ATOM 882 CB PRO A 65 4.061 -3.023 5.453 1.00 0.00 C ATOM 883 CG PRO A 65 4.235 -2.795 3.937 1.00 0.00 C ATOM 884 CD PRO A 65 3.626 -1.421 3.635 1.00 0.00 C ATOM 0 HA PRO A 65 3.136 -1.695 6.934 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.948 -3.494 5.876 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.222 -3.690 5.648 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.288 -2.823 3.658 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.733 -3.576 3.366 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.321 -0.792 3.079 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.724 -1.511 3.030 1.00 0.00 H new ATOM 892 N ARG A 66 5.921 -1.854 7.299 1.00 0.00 N ATOM 893 CA ARG A 66 7.207 -1.329 7.839 1.00 0.00 C ATOM 894 C ARG A 66 8.356 -1.751 6.920 1.00 0.00 C ATOM 895 O ARG A 66 8.661 -1.087 5.948 1.00 0.00 O ATOM 896 CB ARG A 66 7.441 -1.889 9.244 1.00 0.00 C ATOM 897 CG ARG A 66 6.594 -1.109 10.252 1.00 0.00 C ATOM 898 CD ARG A 66 6.101 -2.056 11.347 1.00 0.00 C ATOM 899 NE ARG A 66 5.321 -1.286 12.355 1.00 0.00 N ATOM 900 CZ ARG A 66 4.130 -1.690 12.707 1.00 0.00 C ATOM 901 NH1 ARG A 66 3.106 -1.453 11.933 1.00 0.00 N ATOM 902 NH2 ARG A 66 3.964 -2.333 13.830 1.00 0.00 N ATOM 0 H ARG A 66 5.734 -2.837 7.499 1.00 0.00 H new ATOM 0 HA ARG A 66 7.162 -0.241 7.888 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.179 -2.947 9.274 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.497 -1.815 9.505 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.183 -0.304 10.691 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.746 -0.646 9.748 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.480 -2.840 10.913 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.948 -2.548 11.825 1.00 0.00 H new ATOM 0 HE ARG A 66 5.717 -0.443 12.771 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.236 -0.953 11.054 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.176 -1.768 12.207 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.765 -2.520 14.434 1.00 0.00 H new ATOM 0 HH22 ARG A 66 3.034 -2.648 14.104 1.00 0.00 H new