USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 416 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 7 SER OG : rot -117:sc= -0.111 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.44! C(o=-2.4!,f=-18!) USER MOD Single : A 18 THR OG1 : rot -8:sc= 0.812 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.742 K(o=-0.74,f=-2.3!) USER MOD Single : A 35 GLN : amide:sc= -0.151 K(o=-0.15,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0275) USER MOD Single : A 39 SER OG : rot 180:sc= -0.399 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0328 X(o=-0.033,f=-0.24) USER MOD Single : A 58 THR OG1 : rot -159:sc= -1.57 USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -15.344 -3.098 0.604 1.00 0.00 N ATOM 46 CA CYS A 4 -14.633 -1.792 0.521 1.00 0.00 C ATOM 47 C CYS A 4 -13.167 -2.024 0.155 1.00 0.00 C ATOM 48 O CYS A 4 -12.365 -2.413 0.982 1.00 0.00 O ATOM 49 CB CYS A 4 -14.712 -1.079 1.873 1.00 0.00 C ATOM 50 SG CYS A 4 -15.895 0.287 1.773 1.00 0.00 S ATOM 0 HA CYS A 4 -15.104 -1.176 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -15.018 -1.782 2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.729 -0.702 2.154 1.00 0.00 H new ATOM 55 N ASP A 5 -12.805 -1.785 -1.076 1.00 0.00 N ATOM 56 CA ASP A 5 -11.388 -1.990 -1.487 1.00 0.00 C ATOM 57 C ASP A 5 -10.583 -0.724 -1.180 1.00 0.00 C ATOM 58 O ASP A 5 -9.449 -0.581 -1.593 1.00 0.00 O ATOM 59 CB ASP A 5 -11.326 -2.283 -2.989 1.00 0.00 C ATOM 60 CG ASP A 5 -10.147 -3.213 -3.278 1.00 0.00 C ATOM 61 OD1 ASP A 5 -9.022 -2.804 -3.039 1.00 0.00 O ATOM 62 OD2 ASP A 5 -10.388 -4.319 -3.734 1.00 0.00 O ATOM 0 H ASP A 5 -13.429 -1.457 -1.814 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.968 -2.833 -0.937 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.257 -2.745 -3.319 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.215 -1.354 -3.548 1.00 0.00 H new ATOM 67 N CYS A 6 -11.161 0.197 -0.457 1.00 0.00 N ATOM 68 CA CYS A 6 -10.430 1.452 -0.123 1.00 0.00 C ATOM 69 C CYS A 6 -11.055 2.090 1.120 1.00 0.00 C ATOM 70 O CYS A 6 -12.075 1.646 1.609 1.00 0.00 O ATOM 71 CB CYS A 6 -10.523 2.425 -1.302 1.00 0.00 C ATOM 72 SG CYS A 6 -12.237 2.966 -1.506 1.00 0.00 S ATOM 0 H CYS A 6 -12.108 0.134 -0.083 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.383 1.223 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.877 3.286 -1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.172 1.942 -2.214 1.00 0.00 H new ATOM 77 N SER A 7 -10.449 3.122 1.642 1.00 0.00 N ATOM 78 CA SER A 7 -11.010 3.778 2.858 1.00 0.00 C ATOM 79 C SER A 7 -11.464 5.199 2.518 1.00 0.00 C ATOM 80 O SER A 7 -11.722 6.002 3.392 1.00 0.00 O ATOM 81 CB SER A 7 -9.934 3.836 3.941 1.00 0.00 C ATOM 82 OG SER A 7 -8.659 3.624 3.346 1.00 0.00 O ATOM 0 H SER A 7 -9.591 3.539 1.280 1.00 0.00 H new ATOM 0 HA SER A 7 -11.864 3.204 3.216 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.958 4.803 4.443 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.125 3.078 4.701 1.00 0.00 H new ATOM 0 HG SER A 7 -8.264 2.802 3.704 1.00 0.00 H new ATOM 88 N SER A 8 -11.564 5.519 1.256 1.00 0.00 N ATOM 89 CA SER A 8 -12.001 6.892 0.872 1.00 0.00 C ATOM 90 C SER A 8 -13.096 6.798 -0.199 1.00 0.00 C ATOM 91 O SER A 8 -12.971 6.038 -1.140 1.00 0.00 O ATOM 92 CB SER A 8 -10.809 7.665 0.309 1.00 0.00 C ATOM 93 OG SER A 8 -9.921 7.996 1.369 1.00 0.00 O ATOM 0 H SER A 8 -11.363 4.892 0.477 1.00 0.00 H new ATOM 0 HA SER A 8 -12.391 7.408 1.749 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.292 7.065 -0.440 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.152 8.571 -0.190 1.00 0.00 H new ATOM 0 HG SER A 8 -9.154 8.491 1.011 1.00 0.00 H new ATOM 99 N PRO A 9 -14.138 7.573 -0.026 1.00 0.00 N ATOM 100 CA PRO A 9 -15.271 7.598 -0.966 1.00 0.00 C ATOM 101 C PRO A 9 -14.922 8.433 -2.202 1.00 0.00 C ATOM 102 O PRO A 9 -15.477 8.246 -3.267 1.00 0.00 O ATOM 103 CB PRO A 9 -16.392 8.261 -0.162 1.00 0.00 C ATOM 104 CG PRO A 9 -15.702 9.080 0.954 1.00 0.00 C ATOM 105 CD PRO A 9 -14.287 8.494 1.120 1.00 0.00 C ATOM 0 HA PRO A 9 -15.544 6.609 -1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.998 8.905 -0.799 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.061 7.512 0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.655 10.136 0.687 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.261 9.012 1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.528 9.276 1.103 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.183 7.968 2.069 1.00 0.00 H new ATOM 113 N GLU A 10 -14.005 9.354 -2.069 1.00 0.00 N ATOM 114 CA GLU A 10 -13.622 10.197 -3.237 1.00 0.00 C ATOM 115 C GLU A 10 -12.317 9.672 -3.838 1.00 0.00 C ATOM 116 O GLU A 10 -11.619 10.374 -4.542 1.00 0.00 O ATOM 117 CB GLU A 10 -13.427 11.646 -2.783 1.00 0.00 C ATOM 118 CG GLU A 10 -12.468 11.685 -1.593 1.00 0.00 C ATOM 119 CD GLU A 10 -11.428 12.786 -1.812 1.00 0.00 C ATOM 120 OE1 GLU A 10 -11.708 13.918 -1.455 1.00 0.00 O ATOM 121 OE2 GLU A 10 -10.371 12.478 -2.337 1.00 0.00 O ATOM 0 H GLU A 10 -13.506 9.558 -1.203 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.412 10.156 -3.987 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.030 12.244 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.386 12.083 -2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.021 11.870 -0.672 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.974 10.720 -1.479 1.00 0.00 H new ATOM 128 N ASN A 11 -11.985 8.440 -3.569 1.00 0.00 N ATOM 129 CA ASN A 11 -10.729 7.870 -4.127 1.00 0.00 C ATOM 130 C ASN A 11 -10.955 7.507 -5.601 1.00 0.00 C ATOM 131 O ASN A 11 -11.921 6.847 -5.928 1.00 0.00 O ATOM 132 CB ASN A 11 -10.353 6.613 -3.341 1.00 0.00 C ATOM 133 CG ASN A 11 -8.955 6.147 -3.751 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.618 6.150 -4.917 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.121 5.742 -2.831 1.00 0.00 N ATOM 0 H ASN A 11 -12.530 7.804 -2.987 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.923 8.600 -4.050 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.378 6.820 -2.271 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.080 5.823 -3.530 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.186 5.428 -3.092 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.404 5.740 -1.851 1.00 0.00 H new ATOM 142 N PRO A 12 -10.062 7.953 -6.451 1.00 0.00 N ATOM 143 CA PRO A 12 -10.149 7.690 -7.899 1.00 0.00 C ATOM 144 C PRO A 12 -9.688 6.264 -8.217 1.00 0.00 C ATOM 145 O PRO A 12 -9.674 5.845 -9.358 1.00 0.00 O ATOM 146 CB PRO A 12 -9.194 8.722 -8.508 1.00 0.00 C ATOM 147 CG PRO A 12 -8.207 9.119 -7.385 1.00 0.00 C ATOM 148 CD PRO A 12 -8.886 8.754 -6.052 1.00 0.00 C ATOM 0 HA PRO A 12 -11.164 7.771 -8.288 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.662 8.303 -9.362 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.742 9.592 -8.869 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.261 8.589 -7.496 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.982 10.185 -7.426 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.217 8.185 -5.407 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.181 9.645 -5.498 1.00 0.00 H new ATOM 156 N CYS A 13 -9.314 5.514 -7.216 1.00 0.00 N ATOM 157 CA CYS A 13 -8.857 4.117 -7.460 1.00 0.00 C ATOM 158 C CYS A 13 -9.999 3.146 -7.151 1.00 0.00 C ATOM 159 O CYS A 13 -10.088 2.073 -7.717 1.00 0.00 O ATOM 160 CB CYS A 13 -7.665 3.804 -6.550 1.00 0.00 C ATOM 161 SG CYS A 13 -6.271 4.878 -6.975 1.00 0.00 S ATOM 0 H CYS A 13 -9.305 5.809 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.558 4.010 -8.503 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.944 3.951 -5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.377 2.758 -6.659 1.00 0.00 H new ATOM 166 N CYS A 14 -10.873 3.507 -6.249 1.00 0.00 N ATOM 167 CA CYS A 14 -11.999 2.596 -5.900 1.00 0.00 C ATOM 168 C CYS A 14 -13.340 3.282 -6.166 1.00 0.00 C ATOM 169 O CYS A 14 -13.525 4.449 -5.889 1.00 0.00 O ATOM 170 CB CYS A 14 -11.909 2.219 -4.419 1.00 0.00 C ATOM 171 SG CYS A 14 -12.313 3.660 -3.401 1.00 0.00 S ATOM 0 H CYS A 14 -10.855 4.391 -5.741 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.931 1.699 -6.516 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.596 1.401 -4.199 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.905 1.865 -4.184 1.00 0.00 H new ATOM 176 N ASP A 15 -14.277 2.546 -6.694 1.00 0.00 N ATOM 177 CA ASP A 15 -15.621 3.113 -6.978 1.00 0.00 C ATOM 178 C ASP A 15 -16.299 3.489 -5.661 1.00 0.00 C ATOM 179 O ASP A 15 -16.293 2.728 -4.711 1.00 0.00 O ATOM 180 CB ASP A 15 -16.460 2.051 -7.687 1.00 0.00 C ATOM 181 CG ASP A 15 -17.512 2.728 -8.568 1.00 0.00 C ATOM 182 OD1 ASP A 15 -17.620 3.942 -8.503 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.193 2.022 -9.292 1.00 0.00 O ATOM 0 H ASP A 15 -14.166 1.563 -6.943 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.527 3.999 -7.606 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.818 1.413 -8.295 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.946 1.408 -6.953 1.00 0.00 H new ATOM 188 N ALA A 16 -16.888 4.651 -5.599 1.00 0.00 N ATOM 189 CA ALA A 16 -17.570 5.073 -4.345 1.00 0.00 C ATOM 190 C ALA A 16 -18.865 4.276 -4.180 1.00 0.00 C ATOM 191 O ALA A 16 -19.276 3.958 -3.081 1.00 0.00 O ATOM 192 CB ALA A 16 -17.900 6.565 -4.421 1.00 0.00 C ATOM 0 H ALA A 16 -16.926 5.326 -6.363 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.914 4.888 -3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.399 6.874 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.979 7.136 -4.543 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.557 6.750 -5.271 1.00 0.00 H new ATOM 198 N ALA A 17 -19.513 3.951 -5.266 1.00 0.00 N ATOM 199 CA ALA A 17 -20.782 3.175 -5.175 1.00 0.00 C ATOM 200 C ALA A 17 -20.510 1.827 -4.505 1.00 0.00 C ATOM 201 O ALA A 17 -21.161 1.456 -3.549 1.00 0.00 O ATOM 202 CB ALA A 17 -21.340 2.946 -6.580 1.00 0.00 C ATOM 0 H ALA A 17 -19.218 4.190 -6.213 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.508 3.732 -4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.268 2.378 -6.515 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.535 3.907 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.615 2.389 -7.173 1.00 0.00 H new ATOM 208 N THR A 18 -19.553 1.091 -4.999 1.00 0.00 N ATOM 209 CA THR A 18 -19.243 -0.232 -4.387 1.00 0.00 C ATOM 210 C THR A 18 -18.040 -0.094 -3.450 1.00 0.00 C ATOM 211 O THR A 18 -17.638 -1.040 -2.803 1.00 0.00 O ATOM 212 CB THR A 18 -18.919 -1.245 -5.489 1.00 0.00 C ATOM 213 OG1 THR A 18 -18.406 -2.432 -4.900 1.00 0.00 O ATOM 214 CG2 THR A 18 -17.878 -0.654 -6.440 1.00 0.00 C ATOM 0 H THR A 18 -18.973 1.348 -5.798 1.00 0.00 H new ATOM 0 HA THR A 18 -20.107 -0.578 -3.820 1.00 0.00 H new ATOM 0 HB THR A 18 -19.826 -1.477 -6.048 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.251 -2.282 -3.944 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.649 -1.377 -7.223 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.272 0.257 -6.891 1.00 0.00 H new ATOM 0 HG23 THR A 18 -16.969 -0.420 -5.885 1.00 0.00 H new ATOM 222 N CYS A 19 -17.464 1.076 -3.367 1.00 0.00 N ATOM 223 CA CYS A 19 -16.292 1.261 -2.465 1.00 0.00 C ATOM 224 C CYS A 19 -15.225 0.217 -2.805 1.00 0.00 C ATOM 225 O CYS A 19 -14.501 -0.252 -1.953 1.00 0.00 O ATOM 226 CB CYS A 19 -16.751 1.085 -1.014 1.00 0.00 C ATOM 227 SG CYS A 19 -15.350 1.302 0.112 1.00 0.00 S ATOM 0 H CYS A 19 -17.753 1.907 -3.882 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.871 2.258 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.531 1.810 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.186 0.095 -0.879 1.00 0.00 H new ATOM 232 N LYS A 20 -15.123 -0.157 -4.049 1.00 0.00 N ATOM 233 CA LYS A 20 -14.107 -1.179 -4.432 1.00 0.00 C ATOM 234 C LYS A 20 -13.343 -0.706 -5.671 1.00 0.00 C ATOM 235 O LYS A 20 -13.628 0.329 -6.224 1.00 0.00 O ATOM 236 CB LYS A 20 -14.817 -2.498 -4.735 1.00 0.00 C ATOM 237 CG LYS A 20 -14.953 -3.310 -3.447 1.00 0.00 C ATOM 238 CD LYS A 20 -14.232 -4.651 -3.604 1.00 0.00 C ATOM 239 CE LYS A 20 -14.703 -5.613 -2.511 1.00 0.00 C ATOM 240 NZ LYS A 20 -14.545 -7.018 -2.982 1.00 0.00 N ATOM 0 H LYS A 20 -15.696 0.198 -4.815 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.402 -1.322 -3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.801 -2.304 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.254 -3.064 -5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.531 -2.755 -2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.006 -3.477 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.436 -5.073 -4.588 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.154 -4.507 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.125 -5.457 -1.600 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.746 -5.416 -2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.865 -7.671 -2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.115 -7.163 -3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.544 -7.202 -3.197 1.00 0.00 H new ATOM 254 N LEU A 21 -12.369 -1.454 -6.109 1.00 0.00 N ATOM 255 CA LEU A 21 -11.589 -1.030 -7.310 1.00 0.00 C ATOM 256 C LEU A 21 -12.522 -0.910 -8.519 1.00 0.00 C ATOM 257 O LEU A 21 -13.099 -1.880 -8.967 1.00 0.00 O ATOM 258 CB LEU A 21 -10.505 -2.069 -7.602 1.00 0.00 C ATOM 259 CG LEU A 21 -9.252 -1.745 -6.788 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.769 -3.008 -6.076 1.00 0.00 C ATOM 261 CD2 LEU A 21 -8.154 -1.239 -7.725 1.00 0.00 C ATOM 0 H LEU A 21 -12.078 -2.338 -5.691 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.127 -0.062 -7.117 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.866 -3.066 -7.351 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.269 -2.074 -8.666 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.485 -0.977 -6.051 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.876 -2.779 -5.495 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.551 -3.372 -5.410 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.535 -3.775 -6.814 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.260 -1.007 -7.146 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.921 -2.008 -8.461 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.498 -0.340 -8.236 1.00 0.00 H new ATOM 273 N ARG A 22 -12.676 0.275 -9.048 1.00 0.00 N ATOM 274 CA ARG A 22 -13.577 0.452 -10.226 1.00 0.00 C ATOM 275 C ARG A 22 -12.805 0.219 -11.531 1.00 0.00 C ATOM 276 O ARG A 22 -13.249 -0.529 -12.380 1.00 0.00 O ATOM 277 CB ARG A 22 -14.157 1.870 -10.226 1.00 0.00 C ATOM 278 CG ARG A 22 -15.630 1.820 -10.638 1.00 0.00 C ATOM 279 CD ARG A 22 -15.734 1.529 -12.136 1.00 0.00 C ATOM 280 NE ARG A 22 -17.028 0.848 -12.421 1.00 0.00 N ATOM 281 CZ ARG A 22 -17.383 0.605 -13.654 1.00 0.00 C ATOM 282 NH1 ARG A 22 -16.474 0.406 -14.568 1.00 0.00 N ATOM 283 NH2 ARG A 22 -18.648 0.558 -13.971 1.00 0.00 N ATOM 0 H ARG A 22 -12.219 1.125 -8.718 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.386 -0.276 -10.157 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.061 2.314 -9.235 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.597 2.503 -10.914 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.151 1.049 -10.070 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.115 2.768 -10.407 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.667 2.457 -12.703 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.902 0.900 -12.454 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.638 0.571 -11.652 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.485 0.440 -14.320 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.752 0.216 -15.531 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.359 0.711 -13.256 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -18.926 0.368 -14.934 1.00 0.00 H new ATOM 297 N PRO A 23 -11.680 0.876 -11.665 1.00 0.00 N ATOM 298 CA PRO A 23 -10.840 0.767 -12.870 1.00 0.00 C ATOM 299 C PRO A 23 -9.981 -0.498 -12.805 1.00 0.00 C ATOM 300 O PRO A 23 -9.956 -1.194 -11.810 1.00 0.00 O ATOM 301 CB PRO A 23 -9.965 2.020 -12.811 1.00 0.00 C ATOM 302 CG PRO A 23 -9.938 2.467 -11.328 1.00 0.00 C ATOM 303 CD PRO A 23 -11.135 1.786 -10.636 1.00 0.00 C ATOM 0 HA PRO A 23 -11.417 0.699 -13.792 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -8.958 1.808 -13.171 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.371 2.807 -13.446 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.001 2.176 -10.854 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.012 3.552 -11.250 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.822 1.239 -9.746 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.878 2.516 -10.316 1.00 0.00 H new ATOM 311 N GLY A 24 -9.268 -0.798 -13.856 1.00 0.00 N ATOM 312 CA GLY A 24 -8.406 -2.014 -13.847 1.00 0.00 C ATOM 313 C GLY A 24 -7.197 -1.766 -12.944 1.00 0.00 C ATOM 314 O GLY A 24 -6.062 -1.871 -13.365 1.00 0.00 O ATOM 0 H GLY A 24 -9.245 -0.255 -14.719 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.973 -2.873 -13.489 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.077 -2.249 -14.859 1.00 0.00 H new ATOM 318 N ALA A 25 -7.431 -1.433 -11.703 1.00 0.00 N ATOM 319 CA ALA A 25 -6.298 -1.173 -10.775 1.00 0.00 C ATOM 320 C ALA A 25 -6.085 -2.388 -9.874 1.00 0.00 C ATOM 321 O ALA A 25 -6.896 -3.291 -9.828 1.00 0.00 O ATOM 322 CB ALA A 25 -6.619 0.050 -9.912 1.00 0.00 C ATOM 0 H ALA A 25 -8.360 -1.330 -11.293 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.392 -0.986 -11.352 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.790 0.242 -9.231 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.771 0.918 -10.553 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.525 -0.139 -9.336 1.00 0.00 H new ATOM 328 N GLN A 26 -4.998 -2.417 -9.153 1.00 0.00 N ATOM 329 CA GLN A 26 -4.733 -3.573 -8.252 1.00 0.00 C ATOM 330 C GLN A 26 -5.197 -3.225 -6.837 1.00 0.00 C ATOM 331 O GLN A 26 -5.748 -4.049 -6.135 1.00 0.00 O ATOM 332 CB GLN A 26 -3.234 -3.879 -8.239 1.00 0.00 C ATOM 333 CG GLN A 26 -3.006 -5.324 -8.689 1.00 0.00 C ATOM 334 CD GLN A 26 -1.873 -5.367 -9.716 1.00 0.00 C ATOM 335 OE1 GLN A 26 -0.858 -5.994 -9.492 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.006 -4.722 -10.843 1.00 0.00 N ATOM 0 H GLN A 26 -4.282 -1.690 -9.149 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.276 -4.448 -8.610 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.706 -3.193 -8.901 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.830 -3.730 -7.238 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.757 -5.948 -7.831 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.920 -5.729 -9.123 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.859 -4.195 -11.031 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.257 -4.745 -11.535 1.00 0.00 H new ATOM 345 N CYS A 27 -4.985 -2.009 -6.416 1.00 0.00 N ATOM 346 CA CYS A 27 -5.421 -1.609 -5.051 1.00 0.00 C ATOM 347 C CYS A 27 -6.062 -0.216 -5.116 1.00 0.00 C ATOM 348 O CYS A 27 -6.038 0.444 -6.137 1.00 0.00 O ATOM 349 CB CYS A 27 -4.203 -1.642 -4.094 1.00 0.00 C ATOM 350 SG CYS A 27 -3.720 0.017 -3.534 1.00 0.00 S ATOM 0 H CYS A 27 -4.529 -1.276 -6.959 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.166 -2.305 -4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.441 -2.260 -3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.359 -2.112 -4.599 1.00 0.00 H new ATOM 355 N GLY A 28 -6.625 0.234 -4.030 1.00 0.00 N ATOM 356 CA GLY A 28 -7.258 1.580 -4.023 1.00 0.00 C ATOM 357 C GLY A 28 -6.333 2.554 -3.314 1.00 0.00 C ATOM 358 O GLY A 28 -6.144 3.675 -3.744 1.00 0.00 O ATOM 0 H GLY A 28 -6.674 -0.273 -3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.446 1.914 -5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.223 1.540 -3.518 1.00 0.00 H new ATOM 362 N GLU A 29 -5.761 2.140 -2.228 1.00 0.00 N ATOM 363 CA GLU A 29 -4.853 3.046 -1.492 1.00 0.00 C ATOM 364 C GLU A 29 -3.757 2.229 -0.802 1.00 0.00 C ATOM 365 O GLU A 29 -3.938 1.068 -0.494 1.00 0.00 O ATOM 366 CB GLU A 29 -5.674 3.807 -0.459 1.00 0.00 C ATOM 367 CG GLU A 29 -6.348 2.814 0.488 1.00 0.00 C ATOM 368 CD GLU A 29 -6.085 3.228 1.937 1.00 0.00 C ATOM 369 OE1 GLU A 29 -5.562 4.311 2.138 1.00 0.00 O ATOM 370 OE2 GLU A 29 -6.410 2.453 2.821 1.00 0.00 O ATOM 0 H GLU A 29 -5.883 1.214 -1.818 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.378 3.748 -2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.032 4.485 0.104 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.426 4.420 -0.956 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.421 2.784 0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.964 1.809 0.311 1.00 0.00 H new ATOM 377 N GLY A 30 -2.620 2.823 -0.557 1.00 0.00 N ATOM 378 CA GLY A 30 -1.520 2.072 0.113 1.00 0.00 C ATOM 379 C GLY A 30 -0.185 2.782 -0.133 1.00 0.00 C ATOM 380 O GLY A 30 -0.093 3.695 -0.930 1.00 0.00 O ATOM 0 H GLY A 30 -2.406 3.792 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.714 2.002 1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.477 1.053 -0.270 1.00 0.00 H new ATOM 384 N LEU A 31 0.850 2.366 0.547 1.00 0.00 N ATOM 385 CA LEU A 31 2.180 3.011 0.355 1.00 0.00 C ATOM 386 C LEU A 31 2.800 2.514 -0.951 1.00 0.00 C ATOM 387 O LEU A 31 3.556 3.213 -1.596 1.00 0.00 O ATOM 388 CB LEU A 31 3.100 2.642 1.521 1.00 0.00 C ATOM 389 CG LEU A 31 2.696 3.427 2.770 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.760 3.247 3.853 1.00 0.00 C ATOM 391 CD2 LEU A 31 2.569 4.913 2.425 1.00 0.00 C ATOM 0 H LEU A 31 0.831 1.607 1.228 1.00 0.00 H new ATOM 0 HA LEU A 31 2.056 4.093 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.040 1.572 1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.136 2.861 1.262 1.00 0.00 H new ATOM 0 HG LEU A 31 1.738 3.056 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.472 3.807 4.743 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.850 2.190 4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.718 3.616 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.281 5.470 3.316 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.526 5.284 2.058 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.809 5.044 1.654 1.00 0.00 H new ATOM 403 N CYS A 32 2.489 1.311 -1.344 1.00 0.00 N ATOM 404 CA CYS A 32 3.065 0.769 -2.606 1.00 0.00 C ATOM 405 C CYS A 32 1.982 0.732 -3.685 1.00 0.00 C ATOM 406 O CYS A 32 1.901 -0.198 -4.462 1.00 0.00 O ATOM 407 CB CYS A 32 3.597 -0.650 -2.374 1.00 0.00 C ATOM 408 SG CYS A 32 4.188 -0.821 -0.670 1.00 0.00 S ATOM 0 H CYS A 32 1.861 0.680 -0.846 1.00 0.00 H new ATOM 0 HA CYS A 32 3.885 1.411 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.810 -1.378 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.407 -0.862 -3.071 1.00 0.00 H new ATOM 413 N CYS A 33 1.151 1.736 -3.741 1.00 0.00 N ATOM 414 CA CYS A 33 0.080 1.748 -4.775 1.00 0.00 C ATOM 415 C CYS A 33 0.200 3.013 -5.627 1.00 0.00 C ATOM 416 O CYS A 33 -0.220 4.083 -5.233 1.00 0.00 O ATOM 417 CB CYS A 33 -1.292 1.713 -4.099 1.00 0.00 C ATOM 418 SG CYS A 33 -1.709 0.006 -3.689 1.00 0.00 S ATOM 0 H CYS A 33 1.167 2.544 -3.119 1.00 0.00 H new ATOM 0 HA CYS A 33 0.189 0.871 -5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.282 2.324 -3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.048 2.135 -4.761 1.00 0.00 H new ATOM 423 N GLU A 34 0.762 2.893 -6.797 1.00 0.00 N ATOM 424 CA GLU A 34 0.903 4.079 -7.684 1.00 0.00 C ATOM 425 C GLU A 34 -0.087 3.946 -8.839 1.00 0.00 C ATOM 426 O GLU A 34 -0.186 2.909 -9.465 1.00 0.00 O ATOM 427 CB GLU A 34 2.328 4.145 -8.235 1.00 0.00 C ATOM 428 CG GLU A 34 2.570 2.962 -9.175 1.00 0.00 C ATOM 429 CD GLU A 34 4.038 2.945 -9.604 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.882 3.223 -8.768 1.00 0.00 O ATOM 431 OE2 GLU A 34 4.294 2.655 -10.762 1.00 0.00 O ATOM 0 H GLU A 34 1.131 2.021 -7.178 1.00 0.00 H new ATOM 0 HA GLU A 34 0.699 4.989 -7.121 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.479 5.083 -8.769 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.047 4.125 -7.416 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.315 2.028 -8.675 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.925 3.041 -10.050 1.00 0.00 H new ATOM 438 N GLN A 35 -0.827 4.978 -9.121 1.00 0.00 N ATOM 439 CA GLN A 35 -1.815 4.899 -10.231 1.00 0.00 C ATOM 440 C GLN A 35 -2.855 3.825 -9.905 1.00 0.00 C ATOM 441 O GLN A 35 -3.380 3.168 -10.782 1.00 0.00 O ATOM 442 CB GLN A 35 -1.098 4.543 -11.535 1.00 0.00 C ATOM 443 CG GLN A 35 -0.141 5.676 -11.915 1.00 0.00 C ATOM 444 CD GLN A 35 -0.945 6.866 -12.444 1.00 0.00 C ATOM 445 OE1 GLN A 35 -1.934 6.689 -13.125 1.00 0.00 O ATOM 446 NE2 GLN A 35 -0.558 8.078 -12.157 1.00 0.00 N ATOM 0 H GLN A 35 -0.792 5.873 -8.632 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.310 5.863 -10.348 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.546 3.610 -11.417 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.825 4.384 -12.331 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.446 5.977 -11.047 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.563 5.333 -12.673 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.273 8.226 -11.585 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.087 8.878 -12.505 1.00 0.00 H new ATOM 455 N CYS A 36 -3.157 3.646 -8.647 1.00 0.00 N ATOM 456 CA CYS A 36 -4.165 2.621 -8.252 1.00 0.00 C ATOM 457 C CYS A 36 -3.614 1.217 -8.522 1.00 0.00 C ATOM 458 O CYS A 36 -4.321 0.235 -8.419 1.00 0.00 O ATOM 459 CB CYS A 36 -5.450 2.829 -9.056 1.00 0.00 C ATOM 460 SG CYS A 36 -5.967 4.561 -8.948 1.00 0.00 S ATOM 0 H CYS A 36 -2.747 4.168 -7.873 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.380 2.723 -7.188 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.287 2.553 -10.098 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.238 2.180 -8.674 1.00 0.00 H new ATOM 465 N LYS A 37 -2.358 1.111 -8.862 1.00 0.00 N ATOM 466 CA LYS A 37 -1.771 -0.234 -9.131 1.00 0.00 C ATOM 467 C LYS A 37 -0.664 -0.517 -8.115 1.00 0.00 C ATOM 468 O LYS A 37 -0.278 0.345 -7.355 1.00 0.00 O ATOM 469 CB LYS A 37 -1.180 -0.264 -10.542 1.00 0.00 C ATOM 470 CG LYS A 37 -2.151 0.399 -11.517 1.00 0.00 C ATOM 471 CD LYS A 37 -1.848 -0.076 -12.939 1.00 0.00 C ATOM 472 CE LYS A 37 -1.442 1.120 -13.802 1.00 0.00 C ATOM 473 NZ LYS A 37 -2.636 1.973 -14.060 1.00 0.00 N ATOM 0 H LYS A 37 -1.714 1.895 -8.965 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.550 -0.991 -9.047 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.222 0.255 -10.557 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.989 -1.293 -10.846 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.178 0.150 -11.250 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.060 1.484 -11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.047 -0.815 -12.924 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.724 -0.564 -13.365 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -0.669 1.700 -13.298 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.018 0.775 -14.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.399 2.698 -14.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.414 1.382 -14.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.930 2.435 -13.176 1.00 0.00 H new ATOM 487 N PHE A 38 -0.148 -1.718 -8.096 1.00 0.00 N ATOM 488 CA PHE A 38 0.937 -2.043 -7.124 1.00 0.00 C ATOM 489 C PHE A 38 2.263 -1.482 -7.635 1.00 0.00 C ATOM 490 O PHE A 38 2.693 -1.783 -8.731 1.00 0.00 O ATOM 491 CB PHE A 38 1.065 -3.560 -6.973 1.00 0.00 C ATOM 492 CG PHE A 38 -0.058 -4.083 -6.111 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.387 -3.428 -4.919 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.767 -5.225 -6.502 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.427 -3.915 -4.118 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.807 -5.711 -5.700 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.136 -5.056 -4.508 1.00 0.00 C ATOM 0 H PHE A 38 -0.429 -2.484 -8.708 1.00 0.00 H new ATOM 0 HA PHE A 38 0.692 -1.600 -6.158 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.036 -4.036 -7.953 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.027 -3.811 -6.525 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.161 -2.548 -4.617 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.512 -5.731 -7.422 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.682 -3.409 -3.198 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.355 -6.591 -6.001 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.937 -5.431 -3.889 1.00 0.00 H new ATOM 507 N SER A 39 2.921 -0.677 -6.849 1.00 0.00 N ATOM 508 CA SER A 39 4.224 -0.113 -7.294 1.00 0.00 C ATOM 509 C SER A 39 5.212 -1.263 -7.504 1.00 0.00 C ATOM 510 O SER A 39 4.838 -2.344 -7.912 1.00 0.00 O ATOM 511 CB SER A 39 4.761 0.838 -6.224 1.00 0.00 C ATOM 512 OG SER A 39 3.720 1.709 -5.803 1.00 0.00 O ATOM 0 H SER A 39 2.614 -0.386 -5.921 1.00 0.00 H new ATOM 0 HA SER A 39 4.093 0.437 -8.226 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.141 0.270 -5.375 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.596 1.416 -6.621 1.00 0.00 H new ATOM 0 HG SER A 39 4.061 2.319 -5.116 1.00 0.00 H new ATOM 518 N ARG A 40 6.466 -1.045 -7.224 1.00 0.00 N ATOM 519 CA ARG A 40 7.462 -2.135 -7.404 1.00 0.00 C ATOM 520 C ARG A 40 8.118 -2.443 -6.057 1.00 0.00 C ATOM 521 O ARG A 40 8.127 -1.624 -5.159 1.00 0.00 O ATOM 522 CB ARG A 40 8.535 -1.688 -8.402 1.00 0.00 C ATOM 523 CG ARG A 40 7.866 -1.093 -9.642 1.00 0.00 C ATOM 524 CD ARG A 40 7.902 0.434 -9.557 1.00 0.00 C ATOM 525 NE ARG A 40 9.179 0.935 -10.140 1.00 0.00 N ATOM 526 CZ ARG A 40 10.317 0.644 -9.567 1.00 0.00 C ATOM 527 NH1 ARG A 40 10.634 1.196 -8.428 1.00 0.00 N ATOM 528 NH2 ARG A 40 11.138 -0.194 -10.136 1.00 0.00 N ATOM 0 H ARG A 40 6.843 -0.162 -6.879 1.00 0.00 H new ATOM 0 HA ARG A 40 6.964 -3.027 -7.784 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.190 -0.950 -7.940 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.159 -2.536 -8.685 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.379 -1.430 -10.543 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.835 -1.440 -9.714 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.054 0.859 -10.094 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.814 0.753 -8.518 1.00 0.00 H new ATOM 0 HE ARG A 40 9.165 1.505 -10.986 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.994 1.855 -7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.522 0.969 -7.981 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.892 -0.622 -11.028 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.026 -0.421 -9.689 1.00 0.00 H new ATOM 542 N ALA A 41 8.671 -3.615 -5.906 1.00 0.00 N ATOM 543 CA ALA A 41 9.327 -3.965 -4.614 1.00 0.00 C ATOM 544 C ALA A 41 10.612 -3.156 -4.473 1.00 0.00 C ATOM 545 O ALA A 41 11.059 -2.517 -5.405 1.00 0.00 O ATOM 546 CB ALA A 41 9.652 -5.459 -4.593 1.00 0.00 C ATOM 0 H ALA A 41 8.697 -4.344 -6.619 1.00 0.00 H new ATOM 0 HA ALA A 41 8.657 -3.734 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 41 10.132 -5.714 -3.648 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.732 -6.033 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.325 -5.697 -5.417 1.00 0.00 H new ATOM 552 N GLY A 42 11.204 -3.162 -3.313 1.00 0.00 N ATOM 553 CA GLY A 42 12.448 -2.374 -3.125 1.00 0.00 C ATOM 554 C GLY A 42 12.084 -0.890 -3.140 1.00 0.00 C ATOM 555 O GLY A 42 12.904 -0.043 -3.435 1.00 0.00 O ATOM 0 H GLY A 42 10.882 -3.675 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.926 -2.638 -2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.162 -2.598 -3.917 1.00 0.00 H new ATOM 559 N LYS A 43 10.853 -0.567 -2.834 1.00 0.00 N ATOM 560 CA LYS A 43 10.448 0.872 -2.849 1.00 0.00 C ATOM 561 C LYS A 43 10.509 1.436 -1.423 1.00 0.00 C ATOM 562 O LYS A 43 9.895 0.923 -0.511 1.00 0.00 O ATOM 563 CB LYS A 43 9.030 1.002 -3.455 1.00 0.00 C ATOM 564 CG LYS A 43 8.083 1.787 -2.531 1.00 0.00 C ATOM 565 CD LYS A 43 8.512 3.255 -2.481 1.00 0.00 C ATOM 566 CE LYS A 43 7.835 4.023 -3.618 1.00 0.00 C ATOM 567 NZ LYS A 43 6.462 4.427 -3.199 1.00 0.00 N ATOM 0 H LYS A 43 10.119 -1.227 -2.578 1.00 0.00 H new ATOM 0 HA LYS A 43 11.133 1.450 -3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.092 1.502 -4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.620 0.009 -3.636 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.058 1.710 -2.894 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.099 1.359 -1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.240 3.692 -1.520 1.00 0.00 H new ATOM 0 HD3 LYS A 43 9.596 3.332 -2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.422 4.905 -3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.785 3.401 -4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.003 4.949 -3.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.904 3.579 -2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.521 5.036 -2.358 1.00 0.00 H new ATOM 581 N ILE A 44 11.256 2.487 -1.229 1.00 0.00 N ATOM 582 CA ILE A 44 11.370 3.084 0.131 1.00 0.00 C ATOM 583 C ILE A 44 9.997 3.574 0.600 1.00 0.00 C ATOM 584 O ILE A 44 9.637 4.718 0.407 1.00 0.00 O ATOM 585 CB ILE A 44 12.343 4.261 0.087 1.00 0.00 C ATOM 586 CG1 ILE A 44 12.278 5.032 1.407 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.961 5.191 -1.061 1.00 0.00 C ATOM 588 CD1 ILE A 44 12.935 4.203 2.510 1.00 0.00 C ATOM 0 H ILE A 44 11.794 2.959 -1.956 1.00 0.00 H new ATOM 0 HA ILE A 44 11.738 2.329 0.826 1.00 0.00 H new ATOM 0 HB ILE A 44 13.356 3.887 -0.065 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.786 5.991 1.306 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.241 5.246 1.666 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.654 6.032 -1.094 1.00 0.00 H new ATOM 0 HG22 ILE A 44 12.008 4.645 -2.003 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.948 5.562 -0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.890 4.750 3.452 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.408 3.255 2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.976 4.012 2.250 1.00 0.00 H new ATOM 600 N CYS A 45 9.231 2.720 1.224 1.00 0.00 N ATOM 601 CA CYS A 45 7.889 3.145 1.715 1.00 0.00 C ATOM 602 C CYS A 45 8.068 4.117 2.881 1.00 0.00 C ATOM 603 O CYS A 45 7.279 5.018 3.081 1.00 0.00 O ATOM 604 CB CYS A 45 7.097 1.925 2.192 1.00 0.00 C ATOM 605 SG CYS A 45 8.153 0.881 3.231 1.00 0.00 S ATOM 0 H CYS A 45 9.476 1.748 1.415 1.00 0.00 H new ATOM 0 HA CYS A 45 7.345 3.630 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 45 6.220 2.246 2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.736 1.356 1.335 1.00 0.00 H new ATOM 610 N ARG A 46 9.103 3.935 3.652 1.00 0.00 N ATOM 611 CA ARG A 46 9.339 4.844 4.810 1.00 0.00 C ATOM 612 C ARG A 46 10.803 4.755 5.246 1.00 0.00 C ATOM 613 O ARG A 46 11.479 3.779 4.989 1.00 0.00 O ATOM 614 CB ARG A 46 8.434 4.431 5.973 1.00 0.00 C ATOM 615 CG ARG A 46 7.098 5.169 5.867 1.00 0.00 C ATOM 616 CD ARG A 46 6.440 5.231 7.247 1.00 0.00 C ATOM 617 NE ARG A 46 5.113 4.556 7.196 1.00 0.00 N ATOM 618 CZ ARG A 46 4.021 5.253 7.351 1.00 0.00 C ATOM 619 NH1 ARG A 46 3.780 6.269 6.570 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.172 4.934 8.289 1.00 0.00 N ATOM 0 H ARG A 46 9.796 3.197 3.531 1.00 0.00 H new ATOM 0 HA ARG A 46 9.113 5.869 4.517 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.269 3.354 5.954 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.916 4.663 6.923 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.256 6.176 5.482 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.442 4.658 5.162 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.077 4.748 7.987 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.320 6.269 7.558 1.00 0.00 H new ATOM 0 HE ARG A 46 5.058 3.549 7.040 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.445 6.519 5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.926 6.814 6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.362 4.140 8.901 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.318 5.479 8.411 1.00 0.00 H new ATOM 634 N ILE A 47 11.297 5.767 5.905 1.00 0.00 N ATOM 635 CA ILE A 47 12.717 5.742 6.359 1.00 0.00 C ATOM 636 C ILE A 47 12.806 5.055 7.724 1.00 0.00 C ATOM 637 O ILE A 47 11.826 4.936 8.433 1.00 0.00 O ATOM 638 CB ILE A 47 13.238 7.178 6.473 1.00 0.00 C ATOM 639 CG1 ILE A 47 14.762 7.156 6.609 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.628 7.852 7.704 1.00 0.00 C ATOM 641 CD1 ILE A 47 15.380 8.126 5.600 1.00 0.00 C ATOM 0 H ILE A 47 10.779 6.611 6.149 1.00 0.00 H new ATOM 0 HA ILE A 47 13.321 5.191 5.638 1.00 0.00 H new ATOM 0 HB ILE A 47 12.957 7.736 5.580 1.00 0.00 H new ATOM 0 HG12 ILE A 47 15.051 7.436 7.622 1.00 0.00 H new ATOM 0 HG13 ILE A 47 15.138 6.148 6.437 1.00 0.00 H new ATOM 0 HG21 ILE A 47 13.001 8.873 7.782 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.542 7.868 7.609 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.906 7.295 8.599 1.00 0.00 H new ATOM 0 HD11 ILE A 47 16.466 8.110 5.698 1.00 0.00 H new ATOM 0 HD12 ILE A 47 15.102 7.826 4.590 1.00 0.00 H new ATOM 0 HD13 ILE A 47 15.013 9.134 5.793 1.00 0.00 H new ATOM 653 N ALA A 48 13.971 4.601 8.098 1.00 0.00 N ATOM 654 CA ALA A 48 14.116 3.924 9.417 1.00 0.00 C ATOM 655 C ALA A 48 14.870 4.843 10.381 1.00 0.00 C ATOM 656 O ALA A 48 15.552 5.762 9.972 1.00 0.00 O ATOM 657 CB ALA A 48 14.896 2.621 9.237 1.00 0.00 C ATOM 0 H ALA A 48 14.827 4.670 7.548 1.00 0.00 H new ATOM 0 HA ALA A 48 13.129 3.703 9.824 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.003 2.125 10.202 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.359 1.967 8.550 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.883 2.841 8.831 1.00 0.00 H new ATOM 663 N ARG A 49 14.753 4.604 11.660 1.00 0.00 N ATOM 664 CA ARG A 49 15.461 5.465 12.648 1.00 0.00 C ATOM 665 C ARG A 49 15.994 4.599 13.793 1.00 0.00 C ATOM 666 O ARG A 49 15.240 4.064 14.580 1.00 0.00 O ATOM 667 CB ARG A 49 14.490 6.506 13.210 1.00 0.00 C ATOM 668 CG ARG A 49 13.123 5.857 13.445 1.00 0.00 C ATOM 669 CD ARG A 49 12.181 6.870 14.099 1.00 0.00 C ATOM 670 NE ARG A 49 10.771 6.414 13.941 1.00 0.00 N ATOM 671 CZ ARG A 49 9.822 6.976 14.638 1.00 0.00 C ATOM 672 NH1 ARG A 49 9.841 8.264 14.848 1.00 0.00 N ATOM 673 NH2 ARG A 49 8.852 6.250 15.124 1.00 0.00 N ATOM 0 H ARG A 49 14.197 3.849 12.062 1.00 0.00 H new ATOM 0 HA ARG A 49 16.292 5.970 12.155 1.00 0.00 H new ATOM 0 HB2 ARG A 49 14.877 6.912 14.145 1.00 0.00 H new ATOM 0 HB3 ARG A 49 14.393 7.341 12.516 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.704 5.514 12.499 1.00 0.00 H new ATOM 0 HG3 ARG A 49 13.230 4.980 14.083 1.00 0.00 H new ATOM 0 HD2 ARG A 49 12.423 6.977 15.156 1.00 0.00 H new ATOM 0 HD3 ARG A 49 12.310 7.851 13.641 1.00 0.00 H new ATOM 0 HE ARG A 49 10.548 5.663 13.288 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.598 8.832 14.467 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.099 8.703 15.393 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.836 5.244 14.959 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.110 6.689 15.669 1.00 0.00 H new ATOM 687 N GLY A 50 17.289 4.464 13.896 1.00 0.00 N ATOM 688 CA GLY A 50 17.865 3.637 14.994 1.00 0.00 C ATOM 689 C GLY A 50 19.071 2.860 14.472 1.00 0.00 C ATOM 690 O GLY A 50 20.149 2.910 15.029 1.00 0.00 O ATOM 0 H GLY A 50 17.971 4.890 13.268 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.163 4.275 15.826 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.113 2.947 15.376 1.00 0.00 H new ATOM 694 N ASP A 51 18.892 2.145 13.405 1.00 0.00 N ATOM 695 CA ASP A 51 20.019 1.358 12.831 1.00 0.00 C ATOM 696 C ASP A 51 19.518 0.536 11.648 1.00 0.00 C ATOM 697 O ASP A 51 20.041 0.613 10.553 1.00 0.00 O ATOM 698 CB ASP A 51 20.587 0.420 13.900 1.00 0.00 C ATOM 699 CG ASP A 51 22.059 0.755 14.144 1.00 0.00 C ATOM 700 OD1 ASP A 51 22.321 1.791 14.735 1.00 0.00 O ATOM 701 OD2 ASP A 51 22.900 -0.029 13.736 1.00 0.00 O ATOM 0 H ASP A 51 18.010 2.068 12.899 1.00 0.00 H new ATOM 0 HA ASP A 51 20.800 2.040 12.494 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.022 0.522 14.826 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.488 -0.617 13.579 1.00 0.00 H new ATOM 706 N TRP A 52 18.508 -0.251 11.862 1.00 0.00 N ATOM 707 CA TRP A 52 17.961 -1.089 10.757 1.00 0.00 C ATOM 708 C TRP A 52 17.827 -0.239 9.492 1.00 0.00 C ATOM 709 O TRP A 52 17.710 0.969 9.551 1.00 0.00 O ATOM 710 CB TRP A 52 16.590 -1.637 11.160 1.00 0.00 C ATOM 711 CG TRP A 52 15.812 -0.573 11.863 1.00 0.00 C ATOM 712 CD1 TRP A 52 15.063 0.374 11.252 1.00 0.00 C ATOM 713 CD2 TRP A 52 15.689 -0.331 13.295 1.00 0.00 C ATOM 714 NE1 TRP A 52 14.489 1.182 12.217 1.00 0.00 N ATOM 715 CE2 TRP A 52 14.846 0.788 13.491 1.00 0.00 C ATOM 716 CE3 TRP A 52 16.224 -0.965 14.430 1.00 0.00 C ATOM 717 CZ2 TRP A 52 14.541 1.260 14.768 1.00 0.00 C ATOM 718 CZ3 TRP A 52 15.920 -0.493 15.719 1.00 0.00 C ATOM 719 CH2 TRP A 52 15.080 0.618 15.886 1.00 0.00 C ATOM 0 H TRP A 52 18.032 -0.353 12.758 1.00 0.00 H new ATOM 0 HA TRP A 52 18.637 -1.922 10.562 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.048 -1.974 10.277 1.00 0.00 H new ATOM 0 HB3 TRP A 52 16.710 -2.503 11.810 1.00 0.00 H new ATOM 0 HD1 TRP A 52 14.934 0.481 10.185 1.00 0.00 H new ATOM 0 HE1 TRP A 52 13.877 1.972 12.012 1.00 0.00 H new ATOM 0 HE3 TRP A 52 16.873 -1.820 14.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 13.893 2.115 14.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 16.335 -0.988 16.584 1.00 0.00 H new ATOM 0 HH2 TRP A 52 14.850 0.977 16.878 1.00 0.00 H new ATOM 730 N ASN A 53 17.848 -0.862 8.343 1.00 0.00 N ATOM 731 CA ASN A 53 17.730 -0.092 7.073 1.00 0.00 C ATOM 732 C ASN A 53 16.359 0.588 7.004 1.00 0.00 C ATOM 733 O ASN A 53 15.547 0.467 7.900 1.00 0.00 O ATOM 734 CB ASN A 53 17.890 -1.044 5.885 1.00 0.00 C ATOM 735 CG ASN A 53 19.190 -1.838 6.041 1.00 0.00 C ATOM 736 OD1 ASN A 53 20.220 -1.281 6.364 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.185 -3.125 5.822 1.00 0.00 N ATOM 0 H ASN A 53 17.942 -1.871 8.231 1.00 0.00 H new ATOM 0 HA ASN A 53 18.509 0.669 7.039 1.00 0.00 H new ATOM 0 HB2 ASN A 53 17.040 -1.724 5.833 1.00 0.00 H new ATOM 0 HB3 ASN A 53 17.905 -0.480 4.952 1.00 0.00 H new ATOM 0 HD21 ASN A 53 20.046 -3.663 5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 53 18.320 -3.593 5.551 1.00 0.00 H new ATOM 744 N ASP A 54 16.099 1.305 5.943 1.00 0.00 N ATOM 745 CA ASP A 54 14.786 2.000 5.810 1.00 0.00 C ATOM 746 C ASP A 54 13.674 0.964 5.606 1.00 0.00 C ATOM 747 O ASP A 54 13.691 -0.097 6.199 1.00 0.00 O ATOM 748 CB ASP A 54 14.838 2.948 4.609 1.00 0.00 C ATOM 749 CG ASP A 54 16.145 3.739 4.639 1.00 0.00 C ATOM 750 OD1 ASP A 54 17.163 3.178 4.269 1.00 0.00 O ATOM 751 OD2 ASP A 54 16.108 4.893 5.033 1.00 0.00 O ATOM 0 H ASP A 54 16.741 1.439 5.162 1.00 0.00 H new ATOM 0 HA ASP A 54 14.579 2.571 6.715 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.765 2.381 3.681 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.988 3.629 4.633 1.00 0.00 H new ATOM 756 N ASP A 55 12.706 1.258 4.775 1.00 0.00 N ATOM 757 CA ASP A 55 11.603 0.283 4.546 1.00 0.00 C ATOM 758 C ASP A 55 11.345 0.156 3.044 1.00 0.00 C ATOM 759 O ASP A 55 11.087 1.129 2.365 1.00 0.00 O ATOM 760 CB ASP A 55 10.336 0.778 5.247 1.00 0.00 C ATOM 761 CG ASP A 55 10.625 1.002 6.732 1.00 0.00 C ATOM 762 OD1 ASP A 55 11.456 0.286 7.269 1.00 0.00 O ATOM 763 OD2 ASP A 55 10.013 1.886 7.307 1.00 0.00 O ATOM 0 H ASP A 55 12.634 2.128 4.248 1.00 0.00 H new ATOM 0 HA ASP A 55 11.882 -0.691 4.949 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.994 1.706 4.789 1.00 0.00 H new ATOM 0 HB3 ASP A 55 9.534 0.049 5.128 1.00 0.00 H new ATOM 768 N ARG A 56 11.424 -1.034 2.517 1.00 0.00 N ATOM 769 CA ARG A 56 11.200 -1.223 1.055 1.00 0.00 C ATOM 770 C ARG A 56 9.826 -1.840 0.802 1.00 0.00 C ATOM 771 O ARG A 56 9.416 -2.770 1.467 1.00 0.00 O ATOM 772 CB ARG A 56 12.275 -2.156 0.502 1.00 0.00 C ATOM 773 CG ARG A 56 13.646 -1.726 1.025 1.00 0.00 C ATOM 774 CD ARG A 56 14.444 -1.083 -0.109 1.00 0.00 C ATOM 775 NE ARG A 56 15.816 -0.753 0.370 1.00 0.00 N ATOM 776 CZ ARG A 56 16.723 -1.687 0.448 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.836 -2.397 1.535 1.00 0.00 N ATOM 778 NH2 ARG A 56 17.518 -1.910 -0.563 1.00 0.00 N ATOM 0 H ARG A 56 11.634 -1.886 3.036 1.00 0.00 H new ATOM 0 HA ARG A 56 11.250 -0.253 0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.067 -3.184 0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 56 12.266 -2.132 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 56 13.529 -1.020 1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 56 14.184 -2.588 1.419 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.498 -1.762 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.941 -0.180 -0.454 1.00 0.00 H new ATOM 0 HE ARG A 56 16.046 0.204 0.637 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.215 -2.222 2.325 1.00 0.00 H new ATOM 0 HH12 ARG A 56 17.545 -3.127 1.596 1.00 0.00 H new ATOM 0 HH21 ARG A 56 17.430 -1.354 -1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 56 18.227 -2.640 -0.502 1.00 0.00 H new ATOM 792 N CYS A 57 9.120 -1.337 -0.174 1.00 0.00 N ATOM 793 CA CYS A 57 7.782 -1.899 -0.495 1.00 0.00 C ATOM 794 C CYS A 57 7.974 -3.287 -1.091 1.00 0.00 C ATOM 795 O CYS A 57 8.966 -3.547 -1.749 1.00 0.00 O ATOM 796 CB CYS A 57 7.079 -1.012 -1.520 1.00 0.00 C ATOM 797 SG CYS A 57 5.966 0.132 -0.673 1.00 0.00 S ATOM 0 H CYS A 57 9.415 -0.559 -0.763 1.00 0.00 H new ATOM 0 HA CYS A 57 7.177 -1.950 0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.815 -0.456 -2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.518 -1.627 -2.223 1.00 0.00 H new ATOM 802 N THR A 58 7.038 -4.171 -0.866 1.00 0.00 N ATOM 803 CA THR A 58 7.153 -5.551 -1.413 1.00 0.00 C ATOM 804 C THR A 58 6.961 -5.523 -2.930 1.00 0.00 C ATOM 805 O THR A 58 7.374 -6.422 -3.634 1.00 0.00 O ATOM 806 CB THR A 58 6.077 -6.440 -0.783 1.00 0.00 C ATOM 807 OG1 THR A 58 5.369 -5.697 0.199 1.00 0.00 O ATOM 808 CG2 THR A 58 6.737 -7.655 -0.130 1.00 0.00 C ATOM 0 H THR A 58 6.193 -3.993 -0.323 1.00 0.00 H new ATOM 0 HA THR A 58 8.141 -5.949 -1.180 1.00 0.00 H new ATOM 0 HB THR A 58 5.384 -6.777 -1.554 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.929 -6.313 0.821 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.971 -8.288 0.318 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.281 -8.223 -0.885 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.430 -7.321 0.642 1.00 0.00 H new ATOM 816 N GLY A 59 6.334 -4.499 -3.439 1.00 0.00 N ATOM 817 CA GLY A 59 6.116 -4.419 -4.909 1.00 0.00 C ATOM 818 C GLY A 59 4.801 -5.116 -5.265 1.00 0.00 C ATOM 819 O GLY A 59 4.265 -4.942 -6.342 1.00 0.00 O ATOM 0 H GLY A 59 5.964 -3.716 -2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.086 -3.377 -5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.945 -4.890 -5.437 1.00 0.00 H new ATOM 823 N GLN A 60 4.277 -5.904 -4.368 1.00 0.00 N ATOM 824 CA GLN A 60 2.997 -6.612 -4.652 1.00 0.00 C ATOM 825 C GLN A 60 1.999 -6.334 -3.525 1.00 0.00 C ATOM 826 O GLN A 60 0.872 -6.787 -3.558 1.00 0.00 O ATOM 827 CB GLN A 60 3.255 -8.116 -4.743 1.00 0.00 C ATOM 828 CG GLN A 60 4.217 -8.400 -5.897 1.00 0.00 C ATOM 829 CD GLN A 60 4.508 -9.899 -5.960 1.00 0.00 C ATOM 830 OE1 GLN A 60 3.797 -10.693 -5.376 1.00 0.00 O ATOM 831 NE2 GLN A 60 5.532 -10.323 -6.649 1.00 0.00 N ATOM 0 H GLN A 60 4.680 -6.089 -3.449 1.00 0.00 H new ATOM 0 HA GLN A 60 2.587 -6.256 -5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 60 3.676 -8.481 -3.806 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.316 -8.648 -4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.782 -8.063 -6.838 1.00 0.00 H new ATOM 0 HG3 GLN A 60 5.144 -7.844 -5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.128 -9.656 -7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.736 -11.321 -6.698 1.00 0.00 H new ATOM 840 N SER A 61 2.403 -5.595 -2.528 1.00 0.00 N ATOM 841 CA SER A 61 1.472 -5.295 -1.402 1.00 0.00 C ATOM 842 C SER A 61 1.148 -3.800 -1.389 1.00 0.00 C ATOM 843 O SER A 61 2.017 -2.969 -1.218 1.00 0.00 O ATOM 844 CB SER A 61 2.131 -5.684 -0.079 1.00 0.00 C ATOM 845 OG SER A 61 1.294 -6.603 0.609 1.00 0.00 O ATOM 0 H SER A 61 3.334 -5.187 -2.444 1.00 0.00 H new ATOM 0 HA SER A 61 0.552 -5.864 -1.532 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.108 -6.131 -0.263 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.297 -4.797 0.533 1.00 0.00 H new ATOM 0 HG SER A 61 1.714 -6.856 1.457 1.00 0.00 H new ATOM 851 N ALA A 62 -0.098 -3.450 -1.564 1.00 0.00 N ATOM 852 CA ALA A 62 -0.473 -2.008 -1.557 1.00 0.00 C ATOM 853 C ALA A 62 0.231 -1.312 -0.393 1.00 0.00 C ATOM 854 O ALA A 62 0.806 -0.252 -0.546 1.00 0.00 O ATOM 855 CB ALA A 62 -1.990 -1.872 -1.390 1.00 0.00 C ATOM 0 H ALA A 62 -0.871 -4.100 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.171 -1.548 -2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.262 -0.817 -1.385 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.493 -2.373 -2.217 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.295 -2.330 -0.449 1.00 0.00 H new ATOM 861 N ASP A 63 0.196 -1.902 0.770 1.00 0.00 N ATOM 862 CA ASP A 63 0.872 -1.277 1.939 1.00 0.00 C ATOM 863 C ASP A 63 2.331 -1.732 1.974 1.00 0.00 C ATOM 864 O ASP A 63 2.755 -2.548 1.180 1.00 0.00 O ATOM 865 CB ASP A 63 0.174 -1.703 3.231 1.00 0.00 C ATOM 866 CG ASP A 63 -1.342 -1.610 3.047 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.772 -0.805 2.238 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.047 -2.345 3.718 1.00 0.00 O ATOM 0 H ASP A 63 -0.271 -2.789 0.960 1.00 0.00 H new ATOM 0 HA ASP A 63 0.824 -0.192 1.849 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.458 -2.723 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.491 -1.064 4.056 1.00 0.00 H new ATOM 873 N CYS A 64 3.103 -1.212 2.885 1.00 0.00 N ATOM 874 CA CYS A 64 4.534 -1.617 2.963 1.00 0.00 C ATOM 875 C CYS A 64 4.753 -2.489 4.193 1.00 0.00 C ATOM 876 O CYS A 64 4.282 -2.178 5.270 1.00 0.00 O ATOM 877 CB CYS A 64 5.410 -0.366 3.046 1.00 0.00 C ATOM 878 SG CYS A 64 7.115 -0.841 3.420 1.00 0.00 S ATOM 0 H CYS A 64 2.806 -0.525 3.578 1.00 0.00 H new ATOM 0 HA CYS A 64 4.803 -2.186 2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.373 0.179 2.103 1.00 0.00 H new ATOM 0 HB3 CYS A 64 5.031 0.305 3.817 1.00 0.00 H new ATOM 883 N PRO A 65 5.471 -3.562 3.990 1.00 0.00 N ATOM 884 CA PRO A 65 5.784 -4.514 5.057 1.00 0.00 C ATOM 885 C PRO A 65 6.897 -3.950 5.943 1.00 0.00 C ATOM 886 O PRO A 65 7.806 -3.296 5.470 1.00 0.00 O ATOM 887 CB PRO A 65 6.248 -5.755 4.297 1.00 0.00 C ATOM 888 CG PRO A 65 6.702 -5.285 2.902 1.00 0.00 C ATOM 889 CD PRO A 65 6.043 -3.921 2.673 1.00 0.00 C ATOM 0 HA PRO A 65 4.946 -4.726 5.721 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.066 -6.246 4.824 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.440 -6.482 4.215 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.788 -5.205 2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.399 -5.997 2.134 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.769 -3.180 2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.270 -3.977 1.906 1.00 0.00 H new ATOM 897 N ARG A 66 6.828 -4.183 7.224 1.00 0.00 N ATOM 898 CA ARG A 66 7.876 -3.642 8.133 1.00 0.00 C ATOM 899 C ARG A 66 8.705 -4.784 8.719 1.00 0.00 C ATOM 900 O ARG A 66 8.288 -5.925 8.740 1.00 0.00 O ATOM 901 CB ARG A 66 7.207 -2.870 9.270 1.00 0.00 C ATOM 902 CG ARG A 66 6.007 -3.668 9.786 1.00 0.00 C ATOM 903 CD ARG A 66 5.966 -3.602 11.313 1.00 0.00 C ATOM 904 NE ARG A 66 4.552 -3.687 11.773 1.00 0.00 N ATOM 905 CZ ARG A 66 3.663 -2.853 11.304 1.00 0.00 C ATOM 906 NH1 ARG A 66 2.996 -3.150 10.222 1.00 0.00 N ATOM 907 NH2 ARG A 66 3.442 -1.723 11.917 1.00 0.00 N ATOM 0 H ARG A 66 6.093 -4.723 7.680 1.00 0.00 H new ATOM 0 HA ARG A 66 8.531 -2.979 7.568 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.919 -2.699 10.077 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.883 -1.890 8.918 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.084 -3.266 9.370 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.079 -4.705 9.458 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.549 -4.419 11.739 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.418 -2.673 11.660 1.00 0.00 H new ATOM 0 HE ARG A 66 4.278 -4.396 12.454 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.169 -4.034 9.743 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.302 -2.499 9.856 1.00 0.00 H new ATOM 0 HH21 ARG A 66 3.963 -1.491 12.762 1.00 0.00 H new ATOM 0 HH22 ARG A 66 2.748 -1.071 11.551 1.00 0.00 H new