USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot -23:sc= 0.458 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0.103 K(o=0.1,f=-2!) USER MOD Single : A 18 SER OG : rot -22:sc= -0.75 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.323 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.1 K(o=-1.1,f=-2.3!) USER MOD Single : A 38 GLN : amide:sc= 0.08 X(o=0.08,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -8.747 2.669 0.142 1.00 0.00 N ATOM 16 CA THR A 2 -8.409 3.615 1.199 1.00 0.00 C ATOM 17 C THR A 2 -7.395 3.010 2.164 1.00 0.00 C ATOM 18 O THR A 2 -7.443 3.260 3.368 1.00 0.00 O ATOM 19 CB THR A 2 -9.668 4.035 1.959 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.562 2.944 2.090 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.420 5.167 1.294 1.00 0.00 C ATOM 0 HA THR A 2 -7.963 4.496 0.736 1.00 0.00 H new ATOM 0 HB THR A 2 -9.316 4.377 2.932 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.378 2.284 1.389 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.302 5.415 1.885 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.773 6.041 1.223 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.728 4.861 0.294 1.00 0.00 H new ATOM 29 N CYS A 3 -6.479 2.212 1.626 1.00 0.00 N ATOM 30 CA CYS A 3 -5.453 1.568 2.438 1.00 0.00 C ATOM 31 C CYS A 3 -4.556 2.605 3.107 1.00 0.00 C ATOM 32 O CYS A 3 -4.038 2.379 4.200 1.00 0.00 O ATOM 33 CB CYS A 3 -4.610 0.625 1.578 1.00 0.00 C ATOM 34 SG CYS A 3 -3.986 1.376 0.039 1.00 0.00 S ATOM 0 H CYS A 3 -6.426 1.996 0.631 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.951 0.990 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.763 0.274 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.208 -0.251 1.325 1.00 0.00 H new ATOM 39 N ALA A 4 -4.376 3.742 2.442 1.00 0.00 N ATOM 40 CA ALA A 4 -3.540 4.814 2.972 1.00 0.00 C ATOM 41 C ALA A 4 -4.022 5.264 4.346 1.00 0.00 C ATOM 42 O ALA A 4 -3.219 5.549 5.235 1.00 0.00 O ATOM 43 CB ALA A 4 -3.521 5.991 2.008 1.00 0.00 C ATOM 0 H ALA A 4 -4.798 3.945 1.536 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.527 4.428 3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.894 6.784 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.120 5.668 1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.536 6.365 1.870 1.00 0.00 H new ATOM 49 N SER A 5 -5.337 5.325 4.513 1.00 0.00 N ATOM 50 CA SER A 5 -5.930 5.740 5.780 1.00 0.00 C ATOM 51 C SER A 5 -5.723 4.681 6.860 1.00 0.00 C ATOM 52 O SER A 5 -5.794 4.977 8.052 1.00 0.00 O ATOM 53 CB SER A 5 -7.424 6.016 5.600 1.00 0.00 C ATOM 54 OG SER A 5 -7.937 6.774 6.682 1.00 0.00 O ATOM 0 H SER A 5 -6.015 5.092 3.787 1.00 0.00 H new ATOM 0 HA SER A 5 -5.431 6.655 6.100 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.588 6.553 4.666 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.965 5.073 5.524 1.00 0.00 H new ATOM 0 HG SER A 5 -8.893 6.938 6.542 1.00 0.00 H new ATOM 60 N ARG A 6 -5.468 3.445 6.437 1.00 0.00 N ATOM 61 CA ARG A 6 -5.254 2.348 7.373 1.00 0.00 C ATOM 62 C ARG A 6 -3.765 2.102 7.602 1.00 0.00 C ATOM 63 O ARG A 6 -3.360 1.008 7.995 1.00 0.00 O ATOM 64 CB ARG A 6 -5.918 1.072 6.853 1.00 0.00 C ATOM 65 CG ARG A 6 -7.430 1.183 6.725 1.00 0.00 C ATOM 66 CD ARG A 6 -8.142 0.159 7.595 1.00 0.00 C ATOM 67 NE ARG A 6 -7.901 -1.208 7.139 1.00 0.00 N ATOM 68 CZ ARG A 6 -8.297 -2.292 7.803 1.00 0.00 C ATOM 69 NH1 ARG A 6 -8.953 -2.172 8.950 1.00 0.00 N ATOM 70 NH2 ARG A 6 -8.038 -3.498 7.318 1.00 0.00 N ATOM 0 H ARG A 6 -5.405 3.180 5.454 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.706 2.626 8.325 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.496 0.823 5.879 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.678 0.247 7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.747 2.186 7.009 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.719 1.041 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.805 0.262 8.626 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.213 0.360 7.589 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.400 -1.340 6.260 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.156 -1.246 9.327 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.254 -3.006 9.455 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.535 -3.596 6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.341 -4.328 7.827 1.00 0.00 H new ATOM 84 N CYS A 7 -2.953 3.126 7.355 1.00 0.00 N ATOM 85 CA CYS A 7 -1.510 3.018 7.538 1.00 0.00 C ATOM 86 C CYS A 7 -1.155 2.937 9.022 1.00 0.00 C ATOM 87 O CYS A 7 -1.959 3.304 9.879 1.00 0.00 O ATOM 88 CB CYS A 7 -0.806 4.217 6.897 1.00 0.00 C ATOM 89 SG CYS A 7 -0.484 4.024 5.114 1.00 0.00 S ATOM 0 H CYS A 7 -3.270 4.039 7.028 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.172 2.103 7.052 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.415 5.108 7.051 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.141 4.386 7.410 1.00 0.00 H new ATOM 94 N PRO A 8 0.058 2.452 9.350 1.00 0.00 N ATOM 95 CA PRO A 8 1.043 2.005 8.363 1.00 0.00 C ATOM 96 C PRO A 8 0.827 0.558 7.922 1.00 0.00 C ATOM 97 O PRO A 8 1.590 0.028 7.115 1.00 0.00 O ATOM 98 CB PRO A 8 2.356 2.138 9.127 1.00 0.00 C ATOM 99 CG PRO A 8 1.992 1.849 10.545 1.00 0.00 C ATOM 100 CD PRO A 8 0.564 2.305 10.727 1.00 0.00 C ATOM 0 HA PRO A 8 0.994 2.582 7.440 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.103 1.436 8.758 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.778 3.137 9.021 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.089 0.785 10.760 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.657 2.375 11.230 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.019 1.577 11.291 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.512 3.246 11.274 1.00 0.00 H new ATOM 108 N ARG A 9 -0.214 -0.078 8.455 1.00 0.00 N ATOM 109 CA ARG A 9 -0.518 -1.463 8.110 1.00 0.00 C ATOM 110 C ARG A 9 -1.964 -1.604 7.638 1.00 0.00 C ATOM 111 O ARG A 9 -2.826 -2.073 8.381 1.00 0.00 O ATOM 112 CB ARG A 9 -0.271 -2.376 9.313 1.00 0.00 C ATOM 113 CG ARG A 9 1.166 -2.351 9.810 1.00 0.00 C ATOM 114 CD ARG A 9 1.642 -3.738 10.210 1.00 0.00 C ATOM 115 NE ARG A 9 1.525 -3.964 11.648 1.00 0.00 N ATOM 116 CZ ARG A 9 2.395 -3.503 12.544 1.00 0.00 C ATOM 117 NH1 ARG A 9 3.446 -2.791 12.155 1.00 0.00 N ATOM 118 NH2 ARG A 9 2.214 -3.754 13.834 1.00 0.00 N ATOM 0 H ARG A 9 -0.858 0.342 9.125 1.00 0.00 H new ATOM 0 HA ARG A 9 0.141 -1.760 7.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.933 -2.079 10.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.536 -3.398 9.043 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.815 -1.954 9.030 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.245 -1.678 10.664 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.059 -4.489 9.677 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.681 -3.866 9.906 1.00 0.00 H new ATOM 0 HE ARG A 9 0.730 -4.507 11.986 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.590 -2.594 11.165 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.109 -2.441 12.847 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.408 -4.300 14.139 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.880 -3.401 14.521 1.00 0.00 H new ATOM 132 N PRO A 10 -2.248 -1.194 6.390 1.00 0.00 N ATOM 133 CA PRO A 10 -3.595 -1.272 5.817 1.00 0.00 C ATOM 134 C PRO A 10 -4.045 -2.711 5.588 1.00 0.00 C ATOM 135 O PRO A 10 -4.984 -3.188 6.226 1.00 0.00 O ATOM 136 CB PRO A 10 -3.472 -0.531 4.476 1.00 0.00 C ATOM 137 CG PRO A 10 -2.167 0.191 4.536 1.00 0.00 C ATOM 138 CD PRO A 10 -1.287 -0.619 5.440 1.00 0.00 C ATOM 0 HA PRO A 10 -4.340 -0.840 6.485 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.496 -1.229 3.639 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.299 0.165 4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.726 0.284 3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.298 1.202 4.922 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.746 -1.391 4.894 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.542 -0.001 5.941 1.00 0.00 H new ATOM 146 N CYS A 11 -3.371 -3.398 4.671 1.00 0.00 N ATOM 147 CA CYS A 11 -3.705 -4.782 4.354 1.00 0.00 C ATOM 148 C CYS A 11 -2.820 -5.751 5.132 1.00 0.00 C ATOM 149 O CYS A 11 -1.956 -5.337 5.904 1.00 0.00 O ATOM 150 CB CYS A 11 -3.557 -5.032 2.852 1.00 0.00 C ATOM 151 SG CYS A 11 -4.365 -3.776 1.809 1.00 0.00 S ATOM 0 H CYS A 11 -2.591 -3.019 4.135 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.741 -4.954 4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.496 -5.069 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.974 -6.010 2.614 1.00 0.00 H new ATOM 156 N ASN A 12 -3.044 -7.044 4.921 1.00 0.00 N ATOM 157 CA ASN A 12 -2.269 -8.076 5.600 1.00 0.00 C ATOM 158 C ASN A 12 -0.808 -8.034 5.167 1.00 0.00 C ATOM 159 O ASN A 12 -0.378 -7.104 4.485 1.00 0.00 O ATOM 160 CB ASN A 12 -2.861 -9.458 5.311 1.00 0.00 C ATOM 161 CG ASN A 12 -3.017 -10.295 6.566 1.00 0.00 C ATOM 162 OD1 ASN A 12 -2.134 -10.321 7.423 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.146 -10.985 6.679 1.00 0.00 N ATOM 0 H ASN A 12 -3.756 -7.402 4.285 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.315 -7.885 6.672 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.833 -9.341 4.833 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.220 -9.984 4.604 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.308 -11.566 7.501 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.851 -10.934 5.944 1.00 0.00 H new ATOM 170 N ALA A 13 -0.049 -9.049 5.568 1.00 0.00 N ATOM 171 CA ALA A 13 1.364 -9.130 5.221 1.00 0.00 C ATOM 172 C ALA A 13 1.549 -9.652 3.799 1.00 0.00 C ATOM 173 O ALA A 13 0.879 -10.596 3.382 1.00 0.00 O ATOM 174 CB ALA A 13 2.101 -10.017 6.215 1.00 0.00 C ATOM 0 H ALA A 13 -0.390 -9.827 6.134 1.00 0.00 H new ATOM 0 HA ALA A 13 1.785 -8.126 5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.156 -10.069 5.944 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.004 -9.599 7.217 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.672 -11.019 6.196 1.00 0.00 H new ATOM 180 N GLY A 14 2.460 -9.028 3.060 1.00 0.00 N ATOM 181 CA GLY A 14 2.716 -9.442 1.693 1.00 0.00 C ATOM 182 C GLY A 14 2.189 -8.446 0.678 1.00 0.00 C ATOM 183 O GLY A 14 2.723 -8.332 -0.425 1.00 0.00 O ATOM 0 H GLY A 14 3.026 -8.243 3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.789 -9.569 1.550 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.254 -10.414 1.518 1.00 0.00 H new ATOM 187 N LEU A 15 1.140 -7.722 1.053 1.00 0.00 N ATOM 188 CA LEU A 15 0.541 -6.729 0.168 1.00 0.00 C ATOM 189 C LEU A 15 1.123 -5.344 0.433 1.00 0.00 C ATOM 190 O LEU A 15 1.838 -5.138 1.413 1.00 0.00 O ATOM 191 CB LEU A 15 -0.978 -6.700 0.351 1.00 0.00 C ATOM 192 CG LEU A 15 -1.711 -7.957 -0.123 1.00 0.00 C ATOM 193 CD1 LEU A 15 -2.009 -8.876 1.051 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.996 -7.584 -0.849 1.00 0.00 C ATOM 0 H LEU A 15 0.687 -7.804 1.963 1.00 0.00 H new ATOM 0 HA LEU A 15 0.770 -7.010 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.199 -6.546 1.407 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.377 -5.840 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.064 -8.489 -0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.530 -9.764 0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.075 -9.171 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.636 -8.353 1.773 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.504 -8.490 -1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.647 -7.028 -0.174 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.758 -6.966 -1.715 1.00 0.00 H new ATOM 206 N CYS A 16 0.812 -4.398 -0.447 1.00 0.00 N ATOM 207 CA CYS A 16 1.306 -3.033 -0.307 1.00 0.00 C ATOM 208 C CYS A 16 0.240 -2.023 -0.719 1.00 0.00 C ATOM 209 O CYS A 16 -0.603 -2.307 -1.571 1.00 0.00 O ATOM 210 CB CYS A 16 2.566 -2.835 -1.151 1.00 0.00 C ATOM 211 SG CYS A 16 3.844 -4.107 -0.891 1.00 0.00 S ATOM 0 H CYS A 16 0.221 -4.551 -1.264 1.00 0.00 H new ATOM 0 HA CYS A 16 1.550 -2.868 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.287 -2.826 -2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.991 -1.857 -0.926 1.00 0.00 H new ATOM 216 N CYS A 17 0.283 -0.843 -0.109 1.00 0.00 N ATOM 217 CA CYS A 17 -0.678 0.211 -0.412 1.00 0.00 C ATOM 218 C CYS A 17 -0.088 1.215 -1.398 1.00 0.00 C ATOM 219 O CYS A 17 0.792 2.000 -1.045 1.00 0.00 O ATOM 220 CB CYS A 17 -1.103 0.926 0.872 1.00 0.00 C ATOM 221 SG CYS A 17 -2.272 2.300 0.611 1.00 0.00 S ATOM 0 H CYS A 17 0.974 -0.593 0.599 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.554 -0.248 -0.869 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.558 0.200 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.214 1.310 1.372 1.00 0.00 H new ATOM 226 N SER A 18 -0.579 1.183 -2.633 1.00 0.00 N ATOM 227 CA SER A 18 -0.100 2.089 -3.670 1.00 0.00 C ATOM 228 C SER A 18 -0.593 3.511 -3.419 1.00 0.00 C ATOM 229 O SER A 18 -1.753 3.722 -3.057 1.00 0.00 O ATOM 230 CB SER A 18 -0.558 1.610 -5.050 1.00 0.00 C ATOM 231 OG SER A 18 0.546 1.200 -5.839 1.00 0.00 O ATOM 0 H SER A 18 -1.308 0.539 -2.940 1.00 0.00 H new ATOM 0 HA SER A 18 0.990 2.092 -3.641 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.257 0.781 -4.937 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.094 2.412 -5.558 1.00 0.00 H new ATOM 0 HG SER A 18 1.363 1.626 -5.505 1.00 0.00 H new ATOM 237 N ILE A 19 0.300 4.479 -3.612 1.00 0.00 N ATOM 238 CA ILE A 19 -0.023 5.888 -3.405 1.00 0.00 C ATOM 239 C ILE A 19 -1.357 6.266 -4.043 1.00 0.00 C ATOM 240 O ILE A 19 -2.080 7.119 -3.530 1.00 0.00 O ATOM 241 CB ILE A 19 1.079 6.804 -3.972 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.424 6.398 -5.406 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.316 6.753 -3.088 1.00 0.00 C ATOM 244 CD1 ILE A 19 1.972 7.535 -6.241 1.00 0.00 C ATOM 0 H ILE A 19 1.260 4.311 -3.914 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.095 6.031 -2.327 1.00 0.00 H new ATOM 0 HB ILE A 19 0.708 7.829 -3.985 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.156 5.591 -5.380 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.530 6.002 -5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.086 7.405 -3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.059 7.087 -2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.691 5.730 -3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.194 7.175 -7.245 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.233 8.334 -6.298 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.884 7.917 -5.782 1.00 0.00 H new ATOM 256 N TYR A 20 -1.677 5.627 -5.163 1.00 0.00 N ATOM 257 CA TYR A 20 -2.926 5.902 -5.865 1.00 0.00 C ATOM 258 C TYR A 20 -4.130 5.647 -4.961 1.00 0.00 C ATOM 259 O TYR A 20 -5.224 6.152 -5.213 1.00 0.00 O ATOM 260 CB TYR A 20 -3.027 5.041 -7.125 1.00 0.00 C ATOM 261 CG TYR A 20 -2.311 5.630 -8.320 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.697 6.856 -8.849 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.251 4.962 -8.917 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.045 7.398 -9.940 1.00 0.00 C ATOM 265 CE2 TYR A 20 -0.593 5.498 -10.008 1.00 0.00 C ATOM 266 CZ TYR A 20 -0.995 6.715 -10.516 1.00 0.00 C ATOM 267 OH TYR A 20 -0.343 7.252 -11.603 1.00 0.00 O ATOM 0 H TYR A 20 -1.091 4.917 -5.603 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.928 6.954 -6.151 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.614 4.054 -6.915 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.078 4.900 -7.375 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.519 7.393 -8.400 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.935 4.008 -8.523 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.356 8.352 -10.340 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.231 4.966 -10.460 1.00 0.00 H new ATOM 0 HH TYR A 20 0.373 6.646 -11.887 1.00 0.00 H new ATOM 277 N GLY A 21 -3.923 4.858 -3.910 1.00 0.00 N ATOM 278 CA GLY A 21 -5.000 4.550 -2.990 1.00 0.00 C ATOM 279 C GLY A 21 -5.588 3.178 -3.239 1.00 0.00 C ATOM 280 O GLY A 21 -6.806 3.001 -3.203 1.00 0.00 O ATOM 0 H GLY A 21 -3.027 4.427 -3.681 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.628 4.604 -1.967 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.783 5.302 -3.085 1.00 0.00 H new ATOM 284 N TYR A 22 -4.721 2.204 -3.495 1.00 0.00 N ATOM 285 CA TYR A 22 -5.166 0.839 -3.756 1.00 0.00 C ATOM 286 C TYR A 22 -4.144 -0.178 -3.259 1.00 0.00 C ATOM 287 O TYR A 22 -2.939 0.069 -3.296 1.00 0.00 O ATOM 288 CB TYR A 22 -5.414 0.640 -5.253 1.00 0.00 C ATOM 289 CG TYR A 22 -6.848 0.882 -5.668 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.356 2.172 -5.758 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.692 -0.178 -5.970 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.666 2.398 -6.137 1.00 0.00 C ATOM 293 CE2 TYR A 22 -9.003 0.039 -6.350 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.485 1.328 -6.432 1.00 0.00 C ATOM 295 OH TYR A 22 -10.789 1.549 -6.810 1.00 0.00 O ATOM 0 H TYR A 22 -3.710 2.333 -3.527 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.098 0.680 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.764 1.313 -5.813 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.132 -0.377 -5.527 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.717 3.012 -5.528 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.318 -1.189 -5.907 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.046 3.407 -6.202 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.647 -0.797 -6.581 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.229 0.691 -6.983 1.00 0.00 H new ATOM 305 N CYS A 23 -4.635 -1.324 -2.798 1.00 0.00 N ATOM 306 CA CYS A 23 -3.767 -2.382 -2.296 1.00 0.00 C ATOM 307 C CYS A 23 -3.402 -3.357 -3.411 1.00 0.00 C ATOM 308 O CYS A 23 -4.154 -3.526 -4.371 1.00 0.00 O ATOM 309 CB CYS A 23 -4.452 -3.132 -1.152 1.00 0.00 C ATOM 310 SG CYS A 23 -3.301 -3.822 0.081 1.00 0.00 S ATOM 0 H CYS A 23 -5.630 -1.543 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.852 -1.923 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.142 -2.454 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.049 -3.943 -1.570 1.00 0.00 H new ATOM 315 N GLY A 24 -2.245 -3.997 -3.278 1.00 0.00 N ATOM 316 CA GLY A 24 -1.804 -4.946 -4.283 1.00 0.00 C ATOM 317 C GLY A 24 -0.495 -5.616 -3.916 1.00 0.00 C ATOM 318 O GLY A 24 -0.235 -5.889 -2.744 1.00 0.00 O ATOM 0 H GLY A 24 -1.605 -3.875 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.572 -5.707 -4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.690 -4.432 -5.238 1.00 0.00 H new ATOM 322 N SER A 25 0.332 -5.884 -4.923 1.00 0.00 N ATOM 323 CA SER A 25 1.621 -6.528 -4.704 1.00 0.00 C ATOM 324 C SER A 25 2.580 -6.232 -5.852 1.00 0.00 C ATOM 325 O SER A 25 2.302 -5.389 -6.705 1.00 0.00 O ATOM 326 CB SER A 25 1.440 -8.039 -4.552 1.00 0.00 C ATOM 327 OG SER A 25 2.598 -8.639 -3.996 1.00 0.00 O ATOM 0 H SER A 25 0.131 -5.664 -5.899 1.00 0.00 H new ATOM 0 HA SER A 25 2.048 -6.126 -3.785 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.580 -8.243 -3.915 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.228 -8.483 -5.525 1.00 0.00 H new ATOM 0 HG SER A 25 2.456 -9.605 -3.908 1.00 0.00 H new ATOM 333 N GLY A 26 3.709 -6.932 -5.866 1.00 0.00 N ATOM 334 CA GLY A 26 4.693 -6.731 -6.913 1.00 0.00 C ATOM 335 C GLY A 26 5.257 -5.324 -6.917 1.00 0.00 C ATOM 336 O GLY A 26 5.056 -4.566 -5.969 1.00 0.00 O ATOM 0 H GLY A 26 3.960 -7.635 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.507 -7.445 -6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.237 -6.939 -7.881 1.00 0.00 H new ATOM 340 N ALA A 27 5.965 -4.975 -7.986 1.00 0.00 N ATOM 341 CA ALA A 27 6.559 -3.649 -8.109 1.00 0.00 C ATOM 342 C ALA A 27 5.505 -2.590 -8.427 1.00 0.00 C ATOM 343 O ALA A 27 5.775 -1.392 -8.349 1.00 0.00 O ATOM 344 CB ALA A 27 7.642 -3.655 -9.178 1.00 0.00 C ATOM 0 H ALA A 27 6.141 -5.592 -8.779 1.00 0.00 H new ATOM 0 HA ALA A 27 7.007 -3.393 -7.149 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.078 -2.659 -9.260 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.419 -4.369 -8.905 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.207 -3.941 -10.136 1.00 0.00 H new ATOM 350 N ALA A 28 4.304 -3.035 -8.788 1.00 0.00 N ATOM 351 CA ALA A 28 3.220 -2.118 -9.117 1.00 0.00 C ATOM 352 C ALA A 28 2.672 -1.440 -7.865 1.00 0.00 C ATOM 353 O ALA A 28 2.261 -0.280 -7.905 1.00 0.00 O ATOM 354 CB ALA A 28 2.109 -2.856 -9.850 1.00 0.00 C ATOM 0 H ALA A 28 4.059 -4.023 -8.860 1.00 0.00 H new ATOM 0 HA ALA A 28 3.620 -1.343 -9.771 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.306 -2.159 -10.090 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.503 -3.286 -10.771 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.721 -3.653 -9.215 1.00 0.00 H new ATOM 360 N TYR A 29 2.665 -2.172 -6.756 1.00 0.00 N ATOM 361 CA TYR A 29 2.161 -1.640 -5.493 1.00 0.00 C ATOM 362 C TYR A 29 3.262 -1.570 -4.435 1.00 0.00 C ATOM 363 O TYR A 29 3.150 -0.822 -3.464 1.00 0.00 O ATOM 364 CB TYR A 29 1.004 -2.500 -4.983 1.00 0.00 C ATOM 365 CG TYR A 29 -0.194 -2.512 -5.905 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.184 -3.254 -7.080 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.336 -1.781 -5.601 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.277 -3.267 -7.925 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.433 -1.790 -6.441 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.399 -2.533 -7.601 1.00 0.00 C ATOM 371 OH TYR A 29 -3.489 -2.544 -8.440 1.00 0.00 O ATOM 0 H TYR A 29 3.002 -3.133 -6.705 1.00 0.00 H new ATOM 0 HA TYR A 29 1.806 -0.626 -5.678 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.356 -3.522 -4.845 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.695 -2.134 -4.004 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.693 -3.830 -7.337 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.367 -1.196 -4.693 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.253 -3.849 -8.835 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.313 -1.217 -6.189 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.195 -1.977 -8.066 1.00 0.00 H new ATOM 381 N CYS A 30 4.321 -2.352 -4.623 1.00 0.00 N ATOM 382 CA CYS A 30 5.431 -2.372 -3.676 1.00 0.00 C ATOM 383 C CYS A 30 6.686 -1.733 -4.271 1.00 0.00 C ATOM 384 O CYS A 30 7.648 -1.458 -3.554 1.00 0.00 O ATOM 385 CB CYS A 30 5.734 -3.808 -3.245 1.00 0.00 C ATOM 386 SG CYS A 30 4.261 -4.766 -2.765 1.00 0.00 S ATOM 0 H CYS A 30 4.434 -2.978 -5.420 1.00 0.00 H new ATOM 0 HA CYS A 30 5.134 -1.788 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.239 -4.323 -4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.429 -3.785 -2.406 1.00 0.00 H new ATOM 391 N GLY A 31 6.674 -1.498 -5.580 1.00 0.00 N ATOM 392 CA GLY A 31 7.822 -0.895 -6.232 1.00 0.00 C ATOM 393 C GLY A 31 8.053 0.537 -5.792 1.00 0.00 C ATOM 394 O GLY A 31 7.162 1.172 -5.228 1.00 0.00 O ATOM 0 H GLY A 31 5.892 -1.714 -6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.711 -1.486 -6.015 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.678 -0.921 -7.312 1.00 0.00 H new ATOM 398 N ALA A 32 9.252 1.047 -6.051 1.00 0.00 N ATOM 399 CA ALA A 32 9.599 2.413 -5.679 1.00 0.00 C ATOM 400 C ALA A 32 8.766 3.423 -6.459 1.00 0.00 C ATOM 401 O ALA A 32 8.362 3.166 -7.593 1.00 0.00 O ATOM 402 CB ALA A 32 11.082 2.660 -5.907 1.00 0.00 C ATOM 0 H ALA A 32 10.000 0.534 -6.517 1.00 0.00 H new ATOM 0 HA ALA A 32 9.379 2.542 -4.619 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.328 3.684 -5.625 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.664 1.967 -5.300 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.319 2.507 -6.960 1.00 0.00 H new ATOM 408 N GLY A 33 8.510 4.572 -5.843 1.00 0.00 N ATOM 409 CA GLY A 33 7.724 5.604 -6.494 1.00 0.00 C ATOM 410 C GLY A 33 6.334 5.127 -6.867 1.00 0.00 C ATOM 411 O GLY A 33 5.708 5.669 -7.778 1.00 0.00 O ATOM 0 H GLY A 33 8.833 4.807 -4.904 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.643 6.466 -5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.243 5.939 -7.392 1.00 0.00 H new ATOM 415 N ASN A 34 5.850 4.109 -6.161 1.00 0.00 N ATOM 416 CA ASN A 34 4.526 3.558 -6.423 1.00 0.00 C ATOM 417 C ASN A 34 4.017 2.773 -5.219 1.00 0.00 C ATOM 418 O ASN A 34 3.405 1.715 -5.368 1.00 0.00 O ATOM 419 CB ASN A 34 4.563 2.654 -7.657 1.00 0.00 C ATOM 420 CG ASN A 34 3.231 2.606 -8.380 1.00 0.00 C ATOM 421 OD1 ASN A 34 2.304 3.345 -8.048 1.00 0.00 O ATOM 422 ND2 ASN A 34 3.129 1.731 -9.374 1.00 0.00 N ATOM 0 H ASN A 34 6.355 3.650 -5.403 1.00 0.00 H new ATOM 0 HA ASN A 34 3.844 4.387 -6.609 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.332 3.011 -8.342 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.847 1.645 -7.356 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.256 1.652 -9.896 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.923 1.138 -9.615 1.00 0.00 H new ATOM 429 N CYS A 35 4.277 3.295 -4.025 1.00 0.00 N ATOM 430 CA CYS A 35 3.848 2.638 -2.796 1.00 0.00 C ATOM 431 C CYS A 35 3.814 3.622 -1.631 1.00 0.00 C ATOM 432 O CYS A 35 4.833 4.214 -1.275 1.00 0.00 O ATOM 433 CB CYS A 35 4.783 1.475 -2.465 1.00 0.00 C ATOM 434 SG CYS A 35 6.529 1.960 -2.270 1.00 0.00 S ATOM 0 H CYS A 35 4.782 4.170 -3.882 1.00 0.00 H new ATOM 0 HA CYS A 35 2.839 2.256 -2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.444 1.000 -1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.710 0.728 -3.255 1.00 0.00 H new ATOM 439 N ARG A 36 2.637 3.788 -1.037 1.00 0.00 N ATOM 440 CA ARG A 36 2.473 4.697 0.092 1.00 0.00 C ATOM 441 C ARG A 36 2.955 4.051 1.386 1.00 0.00 C ATOM 442 O ARG A 36 3.827 4.587 2.071 1.00 0.00 O ATOM 443 CB ARG A 36 1.006 5.106 0.236 1.00 0.00 C ATOM 444 CG ARG A 36 0.782 6.223 1.242 1.00 0.00 C ATOM 445 CD ARG A 36 -0.492 6.996 0.942 1.00 0.00 C ATOM 446 NE ARG A 36 -0.220 8.256 0.255 1.00 0.00 N ATOM 447 CZ ARG A 36 -1.093 9.256 0.168 1.00 0.00 C ATOM 448 NH1 ARG A 36 -2.295 9.148 0.722 1.00 0.00 N ATOM 449 NH2 ARG A 36 -0.765 10.368 -0.476 1.00 0.00 N ATOM 0 H ARG A 36 1.783 3.306 -1.318 1.00 0.00 H new ATOM 0 HA ARG A 36 3.077 5.584 -0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.629 5.423 -0.736 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.423 4.236 0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.726 5.804 2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.634 6.903 1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.151 6.383 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.021 7.198 1.873 1.00 0.00 H new ATOM 0 HE ARG A 36 0.693 8.376 -0.184 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.553 8.295 1.218 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.960 9.918 0.652 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.156 10.456 -0.904 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.434 11.135 -0.543 1.00 0.00 H new ATOM 463 N CYS A 37 2.382 2.899 1.717 1.00 0.00 N ATOM 464 CA CYS A 37 2.754 2.182 2.932 1.00 0.00 C ATOM 465 C CYS A 37 3.200 0.759 2.614 1.00 0.00 C ATOM 466 O CYS A 37 2.977 0.258 1.511 1.00 0.00 O ATOM 467 CB CYS A 37 1.578 2.152 3.911 1.00 0.00 C ATOM 468 SG CYS A 37 1.498 3.594 5.022 1.00 0.00 S ATOM 0 H CYS A 37 1.659 2.442 1.162 1.00 0.00 H new ATOM 0 HA CYS A 37 3.590 2.710 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.649 2.091 3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.644 1.246 4.513 1.00 0.00 H new ATOM 473 N GLN A 38 3.833 0.112 3.588 1.00 0.00 N ATOM 474 CA GLN A 38 4.313 -1.254 3.416 1.00 0.00 C ATOM 475 C GLN A 38 5.379 -1.322 2.328 1.00 0.00 C ATOM 476 O GLN A 38 5.337 -2.186 1.452 1.00 0.00 O ATOM 477 CB GLN A 38 3.150 -2.188 3.072 1.00 0.00 C ATOM 478 CG GLN A 38 3.221 -3.532 3.780 1.00 0.00 C ATOM 479 CD GLN A 38 1.949 -3.862 4.538 1.00 0.00 C ATOM 480 OE1 GLN A 38 1.971 -4.065 5.752 1.00 0.00 O ATOM 481 NE2 GLN A 38 0.831 -3.918 3.823 1.00 0.00 N ATOM 0 H GLN A 38 4.025 0.513 4.506 1.00 0.00 H new ATOM 0 HA GLN A 38 4.760 -1.577 4.356 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.212 -1.698 3.333 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.134 -2.354 1.995 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.416 -4.315 3.047 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.062 -3.529 4.473 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.859 -3.743 2.819 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.055 -4.136 4.278 1.00 0.00 H new ATOM 490 N CYS A 39 6.336 -0.403 2.391 1.00 0.00 N ATOM 491 CA CYS A 39 7.417 -0.355 1.413 1.00 0.00 C ATOM 492 C CYS A 39 8.772 -0.246 2.104 1.00 0.00 C ATOM 493 O CYS A 39 9.723 -0.940 1.745 1.00 0.00 O ATOM 494 CB CYS A 39 7.217 0.824 0.458 1.00 0.00 C ATOM 495 SG CYS A 39 7.366 0.384 -1.304 1.00 0.00 S ATOM 0 H CYS A 39 6.385 0.319 3.109 1.00 0.00 H new ATOM 0 HA CYS A 39 7.398 -1.282 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.232 1.256 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.950 1.596 0.692 1.00 0.00 H new