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 60:sc= 0.439 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.047 K(o=-0.047,f=-1.7!) USER MOD Single : A 18 SER OG : rot -76:sc= 1.16 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 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00725 K(o=-0.0072,f=-2.7!) USER MOD Single : A 38 GLN : amide:sc= 0.0237 X(o=0.024,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -8.578 3.351 1.021 1.00 0.00 N ATOM 16 CA THR A 2 -8.265 4.362 2.026 1.00 0.00 C ATOM 17 C THR A 2 -7.013 3.975 2.805 1.00 0.00 C ATOM 18 O THR A 2 -7.003 3.987 4.036 1.00 0.00 O ATOM 19 CB THR A 2 -9.446 4.559 2.983 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.442 3.575 4.001 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.794 4.504 2.295 1.00 0.00 C ATOM 0 HA THR A 2 -8.076 5.304 1.511 1.00 0.00 H new ATOM 0 HB THR A 2 -9.310 5.557 3.400 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.607 3.634 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.584 4.651 3.031 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.850 5.289 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.919 3.532 1.817 1.00 0.00 H new ATOM 29 N CYS A 3 -5.958 3.630 2.074 1.00 0.00 N ATOM 30 CA CYS A 3 -4.692 3.234 2.686 1.00 0.00 C ATOM 31 C CYS A 3 -4.252 4.240 3.746 1.00 0.00 C ATOM 32 O CYS A 3 -4.002 3.875 4.895 1.00 0.00 O ATOM 33 CB CYS A 3 -3.607 3.098 1.616 1.00 0.00 C ATOM 34 SG CYS A 3 -3.982 1.864 0.330 1.00 0.00 S ATOM 0 H CYS A 3 -5.954 3.616 1.054 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.842 2.270 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.456 4.068 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.667 2.830 2.099 1.00 0.00 H new ATOM 39 N ALA A 4 -4.160 5.507 3.354 1.00 0.00 N ATOM 40 CA ALA A 4 -3.750 6.565 4.271 1.00 0.00 C ATOM 41 C ALA A 4 -4.597 6.556 5.539 1.00 0.00 C ATOM 42 O ALA A 4 -4.083 6.725 6.644 1.00 0.00 O ATOM 43 CB ALA A 4 -3.837 7.920 3.586 1.00 0.00 C ATOM 0 H ALA A 4 -4.364 5.826 2.407 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.715 6.380 4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.528 8.700 4.282 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.181 7.930 2.715 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.864 8.102 3.269 1.00 0.00 H new ATOM 49 N SER A 5 -5.897 6.354 5.368 1.00 0.00 N ATOM 50 CA SER A 5 -6.821 6.319 6.495 1.00 0.00 C ATOM 51 C SER A 5 -6.563 5.101 7.377 1.00 0.00 C ATOM 52 O SER A 5 -6.842 5.121 8.576 1.00 0.00 O ATOM 53 CB SER A 5 -8.267 6.302 5.994 1.00 0.00 C ATOM 54 OG SER A 5 -9.163 6.725 7.008 1.00 0.00 O ATOM 0 H SER A 5 -6.336 6.212 4.459 1.00 0.00 H new ATOM 0 HA SER A 5 -6.659 7.216 7.092 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.362 6.954 5.125 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.530 5.296 5.668 1.00 0.00 H new ATOM 0 HG SER A 5 -10.080 6.707 6.663 1.00 0.00 H new ATOM 60 N ARG A 6 -6.030 4.040 6.777 1.00 0.00 N ATOM 61 CA ARG A 6 -5.737 2.815 7.512 1.00 0.00 C ATOM 62 C ARG A 6 -4.244 2.500 7.479 1.00 0.00 C ATOM 63 O ARG A 6 -3.844 1.336 7.527 1.00 0.00 O ATOM 64 CB ARG A 6 -6.530 1.644 6.929 1.00 0.00 C ATOM 65 CG ARG A 6 -7.978 1.987 6.613 1.00 0.00 C ATOM 66 CD ARG A 6 -8.934 0.913 7.112 1.00 0.00 C ATOM 67 NE ARG A 6 -8.633 -0.399 6.541 1.00 0.00 N ATOM 68 CZ ARG A 6 -7.949 -1.352 7.174 1.00 0.00 C ATOM 69 NH1 ARG A 6 -7.479 -1.148 8.399 1.00 0.00 N ATOM 70 NH2 ARG A 6 -7.734 -2.516 6.577 1.00 0.00 N ATOM 0 H ARG A 6 -5.793 4.005 5.786 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.033 2.966 8.550 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.039 1.301 6.018 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.508 0.814 7.635 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.234 2.943 7.071 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.097 2.108 5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.879 0.856 8.199 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.957 1.192 6.859 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.968 -0.598 5.598 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.640 -0.255 8.865 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.957 -1.884 8.874 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.092 -2.680 5.636 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.211 -3.247 7.059 1.00 0.00 H new ATOM 84 N CYS A 7 -3.424 3.543 7.400 1.00 0.00 N ATOM 85 CA CYS A 7 -1.975 3.378 7.364 1.00 0.00 C ATOM 86 C CYS A 7 -1.408 3.266 8.779 1.00 0.00 C ATOM 87 O CYS A 7 -2.087 3.597 9.751 1.00 0.00 O ATOM 88 CB CYS A 7 -1.329 4.556 6.631 1.00 0.00 C ATOM 89 SG CYS A 7 -1.112 4.288 4.841 1.00 0.00 S ATOM 0 H CYS A 7 -3.739 4.512 7.360 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.747 2.457 6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.941 5.445 6.783 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.356 4.759 7.078 1.00 0.00 H new ATOM 94 N PRO A 8 -0.155 2.791 8.920 1.00 0.00 N ATOM 95 CA PRO A 8 0.691 2.385 7.800 1.00 0.00 C ATOM 96 C PRO A 8 0.526 0.912 7.433 1.00 0.00 C ATOM 97 O PRO A 8 1.395 0.326 6.787 1.00 0.00 O ATOM 98 CB PRO A 8 2.090 2.642 8.349 1.00 0.00 C ATOM 99 CG PRO A 8 1.978 2.349 9.810 1.00 0.00 C ATOM 100 CD PRO A 8 0.544 2.621 10.206 1.00 0.00 C ATOM 0 HA PRO A 8 0.452 2.922 6.882 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.829 1.999 7.871 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.402 3.671 8.173 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.246 1.313 10.017 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.662 2.976 10.383 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.125 1.795 10.782 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.464 3.514 10.825 1.00 0.00 H new ATOM 108 N ARG A 9 -0.588 0.316 7.846 1.00 0.00 N ATOM 109 CA ARG A 9 -0.851 -1.089 7.554 1.00 0.00 C ATOM 110 C ARG A 9 -2.306 -1.304 7.137 1.00 0.00 C ATOM 111 O ARG A 9 -3.066 -1.979 7.832 1.00 0.00 O ATOM 112 CB ARG A 9 -0.521 -1.954 8.773 1.00 0.00 C ATOM 113 CG ARG A 9 0.895 -2.505 8.762 1.00 0.00 C ATOM 114 CD ARG A 9 1.302 -3.023 10.132 1.00 0.00 C ATOM 115 NE ARG A 9 0.358 -4.012 10.645 1.00 0.00 N ATOM 116 CZ ARG A 9 0.478 -4.605 11.831 1.00 0.00 C ATOM 117 NH1 ARG A 9 1.498 -4.311 12.628 1.00 0.00 N ATOM 118 NH2 ARG A 9 -0.426 -5.493 12.221 1.00 0.00 N ATOM 0 H ARG A 9 -1.321 0.782 8.382 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.212 -1.385 6.722 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.665 -1.363 9.677 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.225 -2.785 8.820 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.967 -3.310 8.031 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.588 -1.725 8.446 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.295 -3.467 10.071 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.368 -2.189 10.830 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.440 -4.263 10.061 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.195 -3.627 12.333 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.585 -4.769 13.535 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.212 -5.721 11.613 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.335 -5.948 13.129 1.00 0.00 H new ATOM 132 N PRO A 10 -2.714 -0.731 5.991 1.00 0.00 N ATOM 133 CA PRO A 10 -4.084 -0.865 5.485 1.00 0.00 C ATOM 134 C PRO A 10 -4.403 -2.296 5.064 1.00 0.00 C ATOM 135 O PRO A 10 -5.407 -2.869 5.485 1.00 0.00 O ATOM 136 CB PRO A 10 -4.122 0.070 4.266 1.00 0.00 C ATOM 137 CG PRO A 10 -2.903 0.923 4.381 1.00 0.00 C ATOM 138 CD PRO A 10 -1.884 0.090 5.099 1.00 0.00 C ATOM 0 HA PRO A 10 -4.821 -0.614 6.248 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.118 -0.498 3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.027 0.677 4.265 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.541 1.221 3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.118 1.838 4.932 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.302 -0.522 4.410 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.176 0.705 5.655 1.00 0.00 H new ATOM 146 N CYS A 11 -3.540 -2.866 4.229 1.00 0.00 N ATOM 147 CA CYS A 11 -3.727 -4.231 3.749 1.00 0.00 C ATOM 148 C CYS A 11 -3.007 -5.229 4.651 1.00 0.00 C ATOM 149 O CYS A 11 -2.419 -4.852 5.665 1.00 0.00 O ATOM 150 CB CYS A 11 -3.216 -4.362 2.312 1.00 0.00 C ATOM 151 SG CYS A 11 -4.256 -5.412 1.246 1.00 0.00 S ATOM 0 H CYS A 11 -2.704 -2.404 3.871 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.794 -4.455 3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.148 -3.368 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.206 -4.771 2.333 1.00 0.00 H new ATOM 156 N ASN A 12 -3.058 -6.503 4.275 1.00 0.00 N ATOM 157 CA ASN A 12 -2.411 -7.555 5.051 1.00 0.00 C ATOM 158 C ASN A 12 -0.894 -7.487 4.902 1.00 0.00 C ATOM 159 O ASN A 12 -0.362 -6.572 4.274 1.00 0.00 O ATOM 160 CB ASN A 12 -2.917 -8.928 4.606 1.00 0.00 C ATOM 161 CG ASN A 12 -4.426 -9.046 4.699 1.00 0.00 C ATOM 162 OD1 ASN A 12 -5.157 -8.405 3.943 1.00 0.00 O ATOM 163 ND2 ASN A 12 -4.900 -9.867 5.628 1.00 0.00 N ATOM 0 H ASN A 12 -3.540 -6.832 3.438 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.662 -7.405 6.101 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.604 -9.112 3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.456 -9.699 5.223 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.907 -9.987 5.737 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.257 -10.378 6.233 1.00 0.00 H new ATOM 170 N ALA A 13 -0.204 -8.463 5.484 1.00 0.00 N ATOM 171 CA ALA A 13 1.251 -8.515 5.417 1.00 0.00 C ATOM 172 C ALA A 13 1.719 -9.112 4.094 1.00 0.00 C ATOM 173 O ALA A 13 1.131 -10.069 3.591 1.00 0.00 O ATOM 174 CB ALA A 13 1.805 -9.317 6.585 1.00 0.00 C ATOM 0 H ALA A 13 -0.630 -9.228 6.007 1.00 0.00 H new ATOM 0 HA ALA A 13 1.629 -7.495 5.479 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.893 -9.347 6.522 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.509 -8.846 7.523 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.411 -10.333 6.548 1.00 0.00 H new ATOM 180 N GLY A 14 2.778 -8.538 3.534 1.00 0.00 N ATOM 181 CA GLY A 14 3.306 -9.025 2.273 1.00 0.00 C ATOM 182 C GLY A 14 2.914 -8.145 1.103 1.00 0.00 C ATOM 183 O GLY A 14 3.605 -8.111 0.084 1.00 0.00 O ATOM 0 H GLY A 14 3.280 -7.744 3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.393 -9.080 2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.945 -10.039 2.098 1.00 0.00 H new ATOM 187 N LEU A 15 1.803 -7.431 1.248 1.00 0.00 N ATOM 188 CA LEU A 15 1.319 -6.546 0.195 1.00 0.00 C ATOM 189 C LEU A 15 1.512 -5.084 0.584 1.00 0.00 C ATOM 190 O LEU A 15 1.373 -4.718 1.752 1.00 0.00 O ATOM 191 CB LEU A 15 -0.159 -6.818 -0.090 1.00 0.00 C ATOM 192 CG LEU A 15 -0.502 -8.278 -0.394 1.00 0.00 C ATOM 193 CD1 LEU A 15 -0.904 -9.008 0.878 1.00 0.00 C ATOM 194 CD2 LEU A 15 -1.611 -8.360 -1.432 1.00 0.00 C ATOM 0 H LEU A 15 1.220 -7.448 2.085 1.00 0.00 H new ATOM 0 HA LEU A 15 1.898 -6.744 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.745 -6.495 0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.469 -6.204 -0.936 1.00 0.00 H new ATOM 0 HG LEU A 15 0.385 -8.763 -0.801 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.144 -10.045 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.079 -8.980 1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.777 -8.524 1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.842 -9.406 -1.636 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.502 -7.859 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.285 -7.874 -2.352 1.00 0.00 H new ATOM 206 N CYS A 16 1.831 -4.252 -0.401 1.00 0.00 N ATOM 207 CA CYS A 16 2.041 -2.828 -0.162 1.00 0.00 C ATOM 208 C CYS A 16 0.895 -2.008 -0.744 1.00 0.00 C ATOM 209 O CYS A 16 0.405 -2.298 -1.835 1.00 0.00 O ATOM 210 CB CYS A 16 3.369 -2.370 -0.772 1.00 0.00 C ATOM 211 SG CYS A 16 4.720 -3.585 -0.628 1.00 0.00 S ATOM 0 H CYS A 16 1.950 -4.538 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 16 2.074 -2.669 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.212 -2.143 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.677 -1.443 -0.288 1.00 0.00 H new ATOM 216 N CYS A 17 0.472 -0.983 -0.011 1.00 0.00 N ATOM 217 CA CYS A 17 -0.617 -0.124 -0.460 1.00 0.00 C ATOM 218 C CYS A 17 -0.118 0.899 -1.476 1.00 0.00 C ATOM 219 O CYS A 17 0.568 1.859 -1.121 1.00 0.00 O ATOM 220 CB CYS A 17 -1.259 0.588 0.734 1.00 0.00 C ATOM 221 SG CYS A 17 -3.023 0.193 0.969 1.00 0.00 S ATOM 0 H CYS A 17 0.866 -0.728 0.895 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.367 -0.750 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.714 0.322 1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.152 1.665 0.603 1.00 0.00 H new ATOM 226 N SER A 18 -0.466 0.683 -2.740 1.00 0.00 N ATOM 227 CA SER A 18 -0.055 1.582 -3.813 1.00 0.00 C ATOM 228 C SER A 18 -0.705 2.952 -3.658 1.00 0.00 C ATOM 229 O SER A 18 -1.873 3.059 -3.283 1.00 0.00 O ATOM 230 CB SER A 18 -0.415 0.984 -5.174 1.00 0.00 C ATOM 231 OG SER A 18 -1.780 1.205 -5.483 1.00 0.00 O ATOM 0 H SER A 18 -1.032 -0.108 -3.047 1.00 0.00 H new ATOM 0 HA SER A 18 1.026 1.706 -3.753 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.213 1.427 -5.947 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.208 -0.086 -5.171 1.00 0.00 H new ATOM 0 HG SER A 18 -2.337 0.589 -4.963 1.00 0.00 H new ATOM 237 N ILE A 19 0.065 3.998 -3.948 1.00 0.00 N ATOM 238 CA ILE A 19 -0.420 5.369 -3.842 1.00 0.00 C ATOM 239 C ILE A 19 -1.777 5.540 -4.518 1.00 0.00 C ATOM 240 O ILE A 19 -2.610 6.327 -4.069 1.00 0.00 O ATOM 241 CB ILE A 19 0.576 6.365 -4.464 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.879 5.981 -5.913 1.00 0.00 C ATOM 243 CG2 ILE A 19 1.857 6.416 -3.643 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.089 6.780 -6.927 1.00 0.00 C ATOM 0 H ILE A 19 1.033 3.920 -4.260 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.524 5.579 -2.777 1.00 0.00 H new ATOM 0 HB ILE A 19 0.125 7.357 -4.459 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.943 6.120 -6.102 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.666 4.921 -6.052 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.551 7.124 -4.095 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.625 6.734 -2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.313 5.426 -3.619 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.354 6.455 -7.933 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.977 6.622 -6.764 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.320 7.839 -6.815 1.00 0.00 H new ATOM 256 N TYR A 20 -1.993 4.798 -5.599 1.00 0.00 N ATOM 257 CA TYR A 20 -3.251 4.868 -6.335 1.00 0.00 C ATOM 258 C TYR A 20 -4.437 4.564 -5.423 1.00 0.00 C ATOM 259 O TYR A 20 -5.566 4.963 -5.705 1.00 0.00 O ATOM 260 CB TYR A 20 -3.233 3.889 -7.511 1.00 0.00 C ATOM 261 CG TYR A 20 -2.581 4.449 -8.756 1.00 0.00 C ATOM 262 CD1 TYR A 20 -3.208 5.435 -9.507 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.340 3.992 -9.179 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.616 5.950 -10.645 1.00 0.00 C ATOM 265 CE2 TYR A 20 -0.741 4.501 -10.315 1.00 0.00 C ATOM 266 CZ TYR A 20 -1.383 5.480 -11.044 1.00 0.00 C ATOM 267 OH TYR A 20 -0.790 5.989 -12.177 1.00 0.00 O ATOM 0 H TYR A 20 -1.314 4.142 -5.985 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.362 5.883 -6.716 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.706 2.983 -7.211 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.257 3.598 -7.747 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.174 5.805 -9.197 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.834 3.226 -8.610 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.117 6.716 -11.218 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.225 4.134 -10.630 1.00 0.00 H new ATOM 0 HH TYR A 20 0.076 5.552 -12.318 1.00 0.00 H new ATOM 277 N GLY A 21 -4.172 3.856 -4.329 1.00 0.00 N ATOM 278 CA GLY A 21 -5.227 3.512 -3.395 1.00 0.00 C ATOM 279 C GLY A 21 -5.617 2.050 -3.478 1.00 0.00 C ATOM 280 O GLY A 21 -6.800 1.712 -3.429 1.00 0.00 O ATOM 0 H GLY A 21 -3.245 3.515 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.900 3.741 -2.381 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.102 4.131 -3.595 1.00 0.00 H new ATOM 284 N TYR A 22 -4.620 1.181 -3.606 1.00 0.00 N ATOM 285 CA TYR A 22 -4.867 -0.254 -3.698 1.00 0.00 C ATOM 286 C TYR A 22 -3.622 -1.048 -3.319 1.00 0.00 C ATOM 287 O TYR A 22 -2.517 -0.737 -3.761 1.00 0.00 O ATOM 288 CB TYR A 22 -5.311 -0.625 -5.114 1.00 0.00 C ATOM 289 CG TYR A 22 -6.712 -0.165 -5.450 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.816 -0.944 -5.126 1.00 0.00 C ATOM 291 CD2 TYR A 22 -6.930 1.049 -6.089 1.00 0.00 C ATOM 292 CE1 TYR A 22 -9.097 -0.527 -5.431 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.209 1.473 -6.396 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.289 0.682 -6.065 1.00 0.00 C ATOM 295 OH TYR A 22 -10.563 1.101 -6.370 1.00 0.00 O ATOM 0 H TYR A 22 -3.635 1.444 -3.648 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.662 -0.506 -2.996 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.613 -0.190 -5.830 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.255 -1.707 -5.231 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.670 -1.891 -4.628 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.087 1.671 -6.350 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.944 -1.145 -5.174 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -8.362 2.420 -6.893 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.523 1.974 -6.814 1.00 0.00 H new ATOM 305 N CYS A 23 -3.810 -2.076 -2.497 1.00 0.00 N ATOM 306 CA CYS A 23 -2.702 -2.916 -2.058 1.00 0.00 C ATOM 307 C CYS A 23 -2.505 -4.096 -3.004 1.00 0.00 C ATOM 308 O CYS A 23 -3.450 -4.554 -3.646 1.00 0.00 O ATOM 309 CB CYS A 23 -2.949 -3.422 -0.635 1.00 0.00 C ATOM 310 SG CYS A 23 -4.540 -4.284 -0.418 1.00 0.00 S ATOM 0 H CYS A 23 -4.719 -2.347 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.795 -2.311 -2.068 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.141 -4.098 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.909 -2.577 0.052 1.00 0.00 H new ATOM 315 N GLY A 24 -1.271 -4.583 -3.084 1.00 0.00 N ATOM 316 CA GLY A 24 -0.972 -5.705 -3.954 1.00 0.00 C ATOM 317 C GLY A 24 0.455 -6.193 -3.801 1.00 0.00 C ATOM 318 O GLY A 24 0.959 -6.319 -2.685 1.00 0.00 O ATOM 0 H GLY A 24 -0.473 -4.221 -2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.658 -6.523 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.144 -5.413 -4.990 1.00 0.00 H new ATOM 322 N SER A 25 1.108 -6.469 -4.925 1.00 0.00 N ATOM 323 CA SER A 25 2.485 -6.948 -4.911 1.00 0.00 C ATOM 324 C SER A 25 3.243 -6.463 -6.143 1.00 0.00 C ATOM 325 O SER A 25 2.755 -5.618 -6.894 1.00 0.00 O ATOM 326 CB SER A 25 2.513 -8.477 -4.845 1.00 0.00 C ATOM 327 OG SER A 25 2.968 -8.925 -3.580 1.00 0.00 O ATOM 0 H SER A 25 0.706 -6.369 -5.857 1.00 0.00 H new ATOM 0 HA SER A 25 2.976 -6.545 -4.025 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.515 -8.871 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.164 -8.866 -5.628 1.00 0.00 H new ATOM 0 HG SER A 25 2.975 -9.905 -3.563 1.00 0.00 H new ATOM 333 N GLY A 26 4.439 -7.005 -6.344 1.00 0.00 N ATOM 334 CA GLY A 26 5.247 -6.619 -7.486 1.00 0.00 C ATOM 335 C GLY A 26 5.709 -5.177 -7.409 1.00 0.00 C ATOM 336 O GLY A 26 5.700 -4.572 -6.338 1.00 0.00 O ATOM 0 H GLY A 26 4.864 -7.705 -5.736 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.117 -7.273 -7.549 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.671 -6.765 -8.400 1.00 0.00 H new ATOM 340 N ALA A 27 6.113 -4.625 -8.549 1.00 0.00 N ATOM 341 CA ALA A 27 6.580 -3.246 -8.606 1.00 0.00 C ATOM 342 C ALA A 27 5.410 -2.269 -8.670 1.00 0.00 C ATOM 343 O ALA A 27 5.531 -1.114 -8.262 1.00 0.00 O ATOM 344 CB ALA A 27 7.499 -3.050 -9.803 1.00 0.00 C ATOM 0 H ALA A 27 6.126 -5.112 -9.445 1.00 0.00 H new ATOM 0 HA ALA A 27 7.139 -3.041 -7.693 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.841 -2.015 -9.834 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.359 -3.714 -9.714 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.956 -3.280 -10.720 1.00 0.00 H new ATOM 350 N ALA A 28 4.279 -2.737 -9.186 1.00 0.00 N ATOM 351 CA ALA A 28 3.090 -1.902 -9.304 1.00 0.00 C ATOM 352 C ALA A 28 2.569 -1.486 -7.933 1.00 0.00 C ATOM 353 O ALA A 28 2.062 -0.377 -7.761 1.00 0.00 O ATOM 354 CB ALA A 28 2.007 -2.633 -10.083 1.00 0.00 C ATOM 0 H ALA A 28 4.161 -3.690 -9.529 1.00 0.00 H new ATOM 0 HA ALA A 28 3.366 -0.998 -9.846 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.125 -1.998 -10.163 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.375 -2.871 -11.081 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.744 -3.555 -9.564 1.00 0.00 H new ATOM 360 N TYR A 29 2.693 -2.383 -6.960 1.00 0.00 N ATOM 361 CA TYR A 29 2.229 -2.106 -5.605 1.00 0.00 C ATOM 362 C TYR A 29 3.404 -1.916 -4.651 1.00 0.00 C ATOM 363 O TYR A 29 3.360 -1.070 -3.758 1.00 0.00 O ATOM 364 CB TYR A 29 1.332 -3.241 -5.109 1.00 0.00 C ATOM 365 CG TYR A 29 0.062 -3.403 -5.915 1.00 0.00 C ATOM 366 CD1 TYR A 29 0.083 -4.009 -7.165 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.157 -2.951 -5.426 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.074 -4.158 -7.905 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.319 -3.097 -6.160 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.272 -3.701 -7.398 1.00 0.00 C ATOM 371 OH TYR A 29 -3.427 -3.848 -8.132 1.00 0.00 O ATOM 0 H TYR A 29 3.110 -3.306 -7.084 1.00 0.00 H new ATOM 0 HA TYR A 29 1.654 -1.180 -5.629 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.893 -4.175 -5.138 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.071 -3.058 -4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.019 -4.370 -7.565 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.197 -2.478 -4.456 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.040 -4.630 -8.876 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.259 -2.740 -5.766 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.182 -3.474 -7.632 1.00 0.00 H new ATOM 381 N CYS A 30 4.453 -2.707 -4.846 1.00 0.00 N ATOM 382 CA CYS A 30 5.641 -2.625 -4.003 1.00 0.00 C ATOM 383 C CYS A 30 6.846 -2.140 -4.804 1.00 0.00 C ATOM 384 O CYS A 30 7.927 -2.726 -4.737 1.00 0.00 O ATOM 385 CB CYS A 30 5.943 -3.988 -3.376 1.00 0.00 C ATOM 386 SG CYS A 30 4.592 -4.653 -2.350 1.00 0.00 S ATOM 0 H CYS A 30 4.505 -3.413 -5.581 1.00 0.00 H new ATOM 0 HA CYS A 30 5.443 -1.905 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.165 -4.700 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.841 -3.903 -2.764 1.00 0.00 H new ATOM 391 N GLY A 31 6.652 -1.066 -5.563 1.00 0.00 N ATOM 392 CA GLY A 31 7.732 -0.522 -6.366 1.00 0.00 C ATOM 393 C GLY A 31 8.425 0.645 -5.691 1.00 0.00 C ATOM 394 O GLY A 31 8.397 0.769 -4.466 1.00 0.00 O ATOM 0 H GLY A 31 5.768 -0.563 -5.636 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.461 -1.306 -6.568 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.337 -0.199 -7.329 1.00 0.00 H new ATOM 398 N ALA A 32 9.050 1.503 -6.491 1.00 0.00 N ATOM 399 CA ALA A 32 9.755 2.666 -5.964 1.00 0.00 C ATOM 400 C ALA A 32 8.995 3.952 -6.268 1.00 0.00 C ATOM 401 O ALA A 32 8.834 4.331 -7.428 1.00 0.00 O ATOM 402 CB ALA A 32 11.162 2.734 -6.537 1.00 0.00 C ATOM 0 H ALA A 32 9.083 1.415 -7.507 1.00 0.00 H new ATOM 0 HA ALA A 32 9.820 2.561 -4.881 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.677 3.607 -6.135 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.710 1.832 -6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.109 2.812 -7.623 1.00 0.00 H new ATOM 408 N GLY A 33 8.529 4.620 -5.217 1.00 0.00 N ATOM 409 CA GLY A 33 7.791 5.858 -5.392 1.00 0.00 C ATOM 410 C GLY A 33 6.353 5.629 -5.819 1.00 0.00 C ATOM 411 O GLY A 33 5.655 6.570 -6.196 1.00 0.00 O ATOM 0 H GLY A 33 8.649 4.326 -4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.803 6.418 -4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.294 6.473 -6.139 1.00 0.00 H new ATOM 415 N ASN A 34 5.906 4.377 -5.760 1.00 0.00 N ATOM 416 CA ASN A 34 4.541 4.034 -6.145 1.00 0.00 C ATOM 417 C ASN A 34 3.735 3.564 -4.938 1.00 0.00 C ATOM 418 O ASN A 34 2.518 3.742 -4.885 1.00 0.00 O ATOM 419 CB ASN A 34 4.551 2.945 -7.219 1.00 0.00 C ATOM 420 CG ASN A 34 5.090 3.444 -8.545 1.00 0.00 C ATOM 421 OD1 ASN A 34 5.554 4.580 -8.652 1.00 0.00 O ATOM 422 ND2 ASN A 34 5.032 2.595 -9.565 1.00 0.00 N ATOM 0 H ASN A 34 6.469 3.585 -5.450 1.00 0.00 H new ATOM 0 HA ASN A 34 4.069 4.930 -6.548 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.157 2.106 -6.876 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.538 2.569 -7.360 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.380 2.875 -10.482 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.639 1.663 -9.431 1.00 0.00 H new ATOM 429 N CYS A 35 4.420 2.961 -3.972 1.00 0.00 N ATOM 430 CA CYS A 35 3.767 2.462 -2.767 1.00 0.00 C ATOM 431 C CYS A 35 3.595 3.572 -1.736 1.00 0.00 C ATOM 432 O CYS A 35 4.549 4.276 -1.402 1.00 0.00 O ATOM 433 CB CYS A 35 4.577 1.314 -2.163 1.00 0.00 C ATOM 434 SG CYS A 35 6.267 1.779 -1.666 1.00 0.00 S ATOM 0 H CYS A 35 5.428 2.806 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 35 2.779 2.097 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.047 0.928 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.633 0.502 -2.888 1.00 0.00 H new ATOM 439 N ARG A 36 2.374 3.721 -1.230 1.00 0.00 N ATOM 440 CA ARG A 36 2.082 4.744 -0.232 1.00 0.00 C ATOM 441 C ARG A 36 2.529 4.292 1.154 1.00 0.00 C ATOM 442 O ARG A 36 3.288 4.987 1.830 1.00 0.00 O ATOM 443 CB ARG A 36 0.586 5.059 -0.214 1.00 0.00 C ATOM 444 CG ARG A 36 0.271 6.495 0.174 1.00 0.00 C ATOM 445 CD ARG A 36 -0.894 7.050 -0.630 1.00 0.00 C ATOM 446 NE ARG A 36 -2.042 6.146 -0.632 1.00 0.00 N ATOM 447 CZ ARG A 36 -3.278 6.518 -0.958 1.00 0.00 C ATOM 448 NH1 ARG A 36 -3.530 7.773 -1.307 1.00 0.00 N ATOM 449 NH2 ARG A 36 -4.265 5.632 -0.934 1.00 0.00 N ATOM 0 H ARG A 36 1.573 3.148 -1.494 1.00 0.00 H new ATOM 0 HA ARG A 36 2.634 5.645 -0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.169 4.858 -1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.090 4.385 0.485 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.035 6.542 1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.152 7.117 0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.193 8.013 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.573 7.229 -1.656 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.887 5.173 -0.368 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.775 8.458 -1.327 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.479 8.052 -1.556 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.077 4.666 -0.666 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.212 5.917 -1.184 1.00 0.00 H new ATOM 463 N CYS A 37 2.054 3.123 1.571 1.00 0.00 N ATOM 464 CA CYS A 37 2.406 2.578 2.877 1.00 0.00 C ATOM 465 C CYS A 37 2.925 1.150 2.748 1.00 0.00 C ATOM 466 O CYS A 37 2.722 0.495 1.725 1.00 0.00 O ATOM 467 CB CYS A 37 1.195 2.610 3.811 1.00 0.00 C ATOM 468 SG CYS A 37 0.902 4.229 4.595 1.00 0.00 S ATOM 0 H CYS A 37 1.425 2.535 1.024 1.00 0.00 H new ATOM 0 HA CYS A 37 3.197 3.197 3.299 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.307 2.326 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.331 1.860 4.590 1.00 0.00 H new ATOM 473 N GLN A 38 3.596 0.673 3.792 1.00 0.00 N ATOM 474 CA GLN A 38 4.146 -0.678 3.796 1.00 0.00 C ATOM 475 C GLN A 38 5.191 -0.840 2.697 1.00 0.00 C ATOM 476 O GLN A 38 5.180 -1.820 1.952 1.00 0.00 O ATOM 477 CB GLN A 38 3.029 -1.710 3.617 1.00 0.00 C ATOM 478 CG GLN A 38 2.391 -2.150 4.925 1.00 0.00 C ATOM 479 CD GLN A 38 2.228 -3.654 5.018 1.00 0.00 C ATOM 480 OE1 GLN A 38 3.164 -4.409 4.754 1.00 0.00 O ATOM 481 NE2 GLN A 38 1.034 -4.097 5.394 1.00 0.00 N ATOM 0 H GLN A 38 3.772 1.202 4.646 1.00 0.00 H new ATOM 0 HA GLN A 38 4.629 -0.845 4.759 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.259 -1.291 2.970 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.432 -2.585 3.107 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.002 -1.802 5.758 1.00 0.00 H new ATOM 0 HG3 GLN A 38 1.415 -1.676 5.026 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.287 -3.435 5.603 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.864 -5.100 5.474 1.00 0.00 H new ATOM 490 N CYS A 39 6.093 0.130 2.604 1.00 0.00 N ATOM 491 CA CYS A 39 7.147 0.100 1.598 1.00 0.00 C ATOM 492 C CYS A 39 8.412 -0.550 2.151 1.00 0.00 C ATOM 493 O CYS A 39 9.193 -1.143 1.407 1.00 0.00 O ATOM 494 CB CYS A 39 7.459 1.517 1.113 1.00 0.00 C ATOM 495 SG CYS A 39 6.065 2.339 0.275 1.00 0.00 S ATOM 0 H CYS A 39 6.115 0.947 3.214 1.00 0.00 H new ATOM 0 HA CYS A 39 6.793 -0.496 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.765 2.123 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.308 1.477 0.430 1.00 0.00 H new