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 -29:sc= 0.347 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0112 X(o=-0.011,f=-0.17) USER MOD Single : A 18 SER OG : rot 1:sc= 0.128 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= -0.344 K(o=-0.34,f=-2.7!) USER MOD Single : A 38 GLN : amide:sc= -2.13 X(o=-2.1,f=-2) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.717 3.270 0.981 1.00 0.00 N ATOM 16 CA THR A 2 -9.223 3.884 2.208 1.00 0.00 C ATOM 17 C THR A 2 -7.932 3.214 2.671 1.00 0.00 C ATOM 18 O THR A 2 -7.735 2.981 3.863 1.00 0.00 O ATOM 19 CB THR A 2 -10.282 3.796 3.309 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.899 2.520 3.310 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.375 4.834 3.173 1.00 0.00 C ATOM 0 HA THR A 2 -9.011 4.933 2.001 1.00 0.00 H new ATOM 0 HB THR A 2 -9.746 3.977 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.890 2.152 2.402 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.092 4.716 3.985 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.937 5.831 3.218 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.884 4.704 2.218 1.00 0.00 H new ATOM 29 N CYS A 3 -7.057 2.908 1.719 1.00 0.00 N ATOM 30 CA CYS A 3 -5.784 2.266 2.029 1.00 0.00 C ATOM 31 C CYS A 3 -4.811 3.260 2.654 1.00 0.00 C ATOM 32 O CYS A 3 -4.130 2.947 3.631 1.00 0.00 O ATOM 33 CB CYS A 3 -5.173 1.662 0.763 1.00 0.00 C ATOM 34 SG CYS A 3 -3.679 0.661 1.061 1.00 0.00 S ATOM 0 H CYS A 3 -7.205 3.094 0.727 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.972 1.470 2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.922 1.040 0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.925 2.468 0.072 1.00 0.00 H new ATOM 39 N ALA A 4 -4.751 4.459 2.084 1.00 0.00 N ATOM 40 CA ALA A 4 -3.861 5.500 2.585 1.00 0.00 C ATOM 41 C ALA A 4 -4.237 5.908 4.005 1.00 0.00 C ATOM 42 O ALA A 4 -3.370 6.133 4.849 1.00 0.00 O ATOM 43 CB ALA A 4 -3.893 6.708 1.662 1.00 0.00 C ATOM 0 H ALA A 4 -5.308 4.734 1.275 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.848 5.098 2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.224 7.478 2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.569 6.412 0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.908 7.101 1.612 1.00 0.00 H new ATOM 49 N SER A 5 -5.537 6.002 4.258 1.00 0.00 N ATOM 50 CA SER A 5 -6.037 6.386 5.573 1.00 0.00 C ATOM 51 C SER A 5 -5.795 5.284 6.601 1.00 0.00 C ATOM 52 O SER A 5 -5.735 5.548 7.802 1.00 0.00 O ATOM 53 CB SER A 5 -7.530 6.708 5.497 1.00 0.00 C ATOM 54 OG SER A 5 -7.814 7.561 4.402 1.00 0.00 O ATOM 0 H SER A 5 -6.266 5.817 3.568 1.00 0.00 H new ATOM 0 HA SER A 5 -5.492 7.275 5.892 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.100 5.784 5.399 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.850 7.183 6.424 1.00 0.00 H new ATOM 0 HG SER A 5 -8.775 7.750 4.375 1.00 0.00 H new ATOM 60 N ARG A 6 -5.661 4.049 6.126 1.00 0.00 N ATOM 61 CA ARG A 6 -5.430 2.914 7.013 1.00 0.00 C ATOM 62 C ARG A 6 -3.946 2.558 7.076 1.00 0.00 C ATOM 63 O ARG A 6 -3.584 1.425 7.395 1.00 0.00 O ATOM 64 CB ARG A 6 -6.240 1.703 6.546 1.00 0.00 C ATOM 65 CG ARG A 6 -6.697 0.803 7.681 1.00 0.00 C ATOM 66 CD ARG A 6 -8.062 0.196 7.396 1.00 0.00 C ATOM 67 NE ARG A 6 -8.118 -0.430 6.077 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.053 -1.304 5.711 1.00 0.00 C ATOM 69 NH1 ARG A 6 -10.010 -1.658 6.561 1.00 0.00 N ATOM 70 NH2 ARG A 6 -9.032 -1.825 4.492 1.00 0.00 N ATOM 0 H ARG A 6 -5.708 3.810 5.136 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.756 3.197 8.014 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.114 2.051 5.995 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.637 1.119 5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.968 0.007 7.832 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.739 1.376 8.607 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.295 -0.546 8.160 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.825 0.972 7.462 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.399 -0.183 5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.031 -1.260 7.500 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.724 -2.328 6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.300 -1.556 3.835 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.748 -2.495 4.211 1.00 0.00 H new ATOM 84 N CYS A 7 -3.093 3.532 6.775 1.00 0.00 N ATOM 85 CA CYS A 7 -1.649 3.321 6.803 1.00 0.00 C ATOM 86 C CYS A 7 -1.125 3.371 8.238 1.00 0.00 C ATOM 87 O CYS A 7 -1.797 3.887 9.131 1.00 0.00 O ATOM 88 CB CYS A 7 -0.946 4.380 5.950 1.00 0.00 C ATOM 89 SG CYS A 7 -0.985 4.042 4.160 1.00 0.00 S ATOM 0 H CYS A 7 -3.376 4.475 6.509 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.436 2.334 6.392 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.411 5.348 6.136 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.093 4.459 6.271 1.00 0.00 H new ATOM 94 N PRO A 8 0.084 2.831 8.485 1.00 0.00 N ATOM 95 CA PRO A 8 0.919 2.206 7.459 1.00 0.00 C ATOM 96 C PRO A 8 0.609 0.724 7.259 1.00 0.00 C ATOM 97 O PRO A 8 1.284 0.041 6.490 1.00 0.00 O ATOM 98 CB PRO A 8 2.319 2.382 8.034 1.00 0.00 C ATOM 99 CG PRO A 8 2.129 2.281 9.511 1.00 0.00 C ATOM 100 CD PRO A 8 0.738 2.794 9.806 1.00 0.00 C ATOM 0 HA PRO A 8 0.768 2.650 6.475 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.999 1.613 7.667 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.746 3.345 7.753 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.240 1.250 9.846 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.879 2.870 10.039 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.208 2.137 10.495 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.766 3.782 10.265 1.00 0.00 H new ATOM 108 N ARG A 9 -0.411 0.228 7.956 1.00 0.00 N ATOM 109 CA ARG A 9 -0.794 -1.175 7.848 1.00 0.00 C ATOM 110 C ARG A 9 -2.270 -1.315 7.479 1.00 0.00 C ATOM 111 O ARG A 9 -3.098 -1.679 8.314 1.00 0.00 O ATOM 112 CB ARG A 9 -0.507 -1.905 9.163 1.00 0.00 C ATOM 113 CG ARG A 9 0.148 -3.263 8.974 1.00 0.00 C ATOM 114 CD ARG A 9 1.664 -3.165 9.037 1.00 0.00 C ATOM 115 NE ARG A 9 2.189 -3.610 10.326 1.00 0.00 N ATOM 116 CZ ARG A 9 2.357 -4.888 10.658 1.00 0.00 C ATOM 117 NH1 ARG A 9 2.042 -5.851 9.801 1.00 0.00 N ATOM 118 NH2 ARG A 9 2.842 -5.204 11.851 1.00 0.00 N ATOM 0 H ARG A 9 -0.984 0.775 8.598 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.201 -1.628 7.053 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.139 -1.282 9.781 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.442 -2.034 9.709 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.205 -3.949 9.744 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.151 -3.681 8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.100 -3.768 8.241 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.968 -2.134 8.858 1.00 0.00 H new ATOM 0 HE ARG A 9 2.442 -2.899 11.012 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.669 -5.614 8.882 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.173 -6.828 10.061 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.086 -4.468 12.514 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.971 -6.183 12.106 1.00 0.00 H new ATOM 132 N PRO A 10 -2.619 -1.027 6.213 1.00 0.00 N ATOM 133 CA PRO A 10 -3.999 -1.123 5.735 1.00 0.00 C ATOM 134 C PRO A 10 -4.423 -2.566 5.481 1.00 0.00 C ATOM 135 O PRO A 10 -5.531 -2.970 5.835 1.00 0.00 O ATOM 136 CB PRO A 10 -3.966 -0.339 4.425 1.00 0.00 C ATOM 137 CG PRO A 10 -2.572 -0.499 3.928 1.00 0.00 C ATOM 138 CD PRO A 10 -1.695 -0.584 5.150 1.00 0.00 C ATOM 0 HA PRO A 10 -4.715 -0.740 6.463 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.689 -0.731 3.710 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.212 0.711 4.585 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.477 -1.397 3.318 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.284 0.344 3.300 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.878 -1.292 5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.244 0.380 5.387 1.00 0.00 H new ATOM 146 N CYS A 11 -3.533 -3.338 4.864 1.00 0.00 N ATOM 147 CA CYS A 11 -3.812 -4.737 4.560 1.00 0.00 C ATOM 148 C CYS A 11 -2.896 -5.662 5.356 1.00 0.00 C ATOM 149 O CYS A 11 -2.020 -5.204 6.090 1.00 0.00 O ATOM 150 CB CYS A 11 -3.645 -4.996 3.062 1.00 0.00 C ATOM 151 SG CYS A 11 -4.994 -4.327 2.038 1.00 0.00 S ATOM 0 H CYS A 11 -2.612 -3.018 4.565 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.843 -4.947 4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.702 -4.560 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.575 -6.071 2.895 1.00 0.00 H new ATOM 156 N ASN A 12 -3.106 -6.966 5.205 1.00 0.00 N ATOM 157 CA ASN A 12 -2.300 -7.958 5.910 1.00 0.00 C ATOM 158 C ASN A 12 -0.824 -7.818 5.550 1.00 0.00 C ATOM 159 O ASN A 12 -0.433 -6.894 4.837 1.00 0.00 O ATOM 160 CB ASN A 12 -2.790 -9.370 5.579 1.00 0.00 C ATOM 161 CG ASN A 12 -3.499 -10.024 6.750 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.282 -9.384 7.452 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.226 -11.306 6.966 1.00 0.00 N ATOM 0 H ASN A 12 -3.827 -7.361 4.601 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.409 -7.785 6.981 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.467 -9.326 4.726 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.941 -9.986 5.281 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.672 -11.799 7.739 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.570 -11.797 6.358 1.00 0.00 H new ATOM 170 N ALA A 13 -0.010 -8.743 6.049 1.00 0.00 N ATOM 171 CA ALA A 13 1.423 -8.724 5.781 1.00 0.00 C ATOM 172 C ALA A 13 1.732 -9.307 4.407 1.00 0.00 C ATOM 173 O ALA A 13 1.048 -10.217 3.939 1.00 0.00 O ATOM 174 CB ALA A 13 2.171 -9.491 6.861 1.00 0.00 C ATOM 0 H ALA A 13 -0.318 -9.514 6.641 1.00 0.00 H new ATOM 0 HA ALA A 13 1.756 -7.686 5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.240 -9.469 6.649 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.984 -9.030 7.831 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.826 -10.525 6.878 1.00 0.00 H new ATOM 180 N GLY A 14 2.766 -8.776 3.763 1.00 0.00 N ATOM 181 CA GLY A 14 3.147 -9.256 2.448 1.00 0.00 C ATOM 182 C GLY A 14 2.704 -8.322 1.339 1.00 0.00 C ATOM 183 O GLY A 14 3.299 -8.301 0.262 1.00 0.00 O ATOM 0 H GLY A 14 3.347 -8.022 4.129 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.230 -9.375 2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.712 -10.242 2.284 1.00 0.00 H new ATOM 187 N LEU A 15 1.656 -7.548 1.602 1.00 0.00 N ATOM 188 CA LEU A 15 1.134 -6.608 0.617 1.00 0.00 C ATOM 189 C LEU A 15 1.511 -5.175 0.979 1.00 0.00 C ATOM 190 O LEU A 15 1.736 -4.858 2.147 1.00 0.00 O ATOM 191 CB LEU A 15 -0.387 -6.738 0.515 1.00 0.00 C ATOM 192 CG LEU A 15 -0.895 -8.137 0.157 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.356 -8.874 1.405 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.023 -8.052 -0.861 1.00 0.00 C ATOM 0 H LEU A 15 1.152 -7.553 2.489 1.00 0.00 H new ATOM 0 HA LEU A 15 1.578 -6.848 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.826 -6.441 1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.747 -6.034 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.073 -8.697 -0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.714 -9.866 1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.522 -8.968 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.163 -8.316 1.880 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.371 -9.056 -1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.847 -7.473 -0.444 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.660 -7.566 -1.766 1.00 0.00 H new ATOM 206 N CYS A 16 1.580 -4.314 -0.031 1.00 0.00 N ATOM 207 CA CYS A 16 1.931 -2.914 0.181 1.00 0.00 C ATOM 208 C CYS A 16 0.808 -1.993 -0.286 1.00 0.00 C ATOM 209 O CYS A 16 0.059 -2.328 -1.203 1.00 0.00 O ATOM 210 CB CYS A 16 3.227 -2.574 -0.557 1.00 0.00 C ATOM 211 SG CYS A 16 4.618 -3.683 -0.162 1.00 0.00 S ATOM 0 H CYS A 16 1.398 -4.561 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 16 2.079 -2.761 1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.042 -2.609 -1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.512 -1.550 -0.316 1.00 0.00 H new ATOM 216 N CYS A 17 0.698 -0.833 0.353 1.00 0.00 N ATOM 217 CA CYS A 17 -0.334 0.137 0.006 1.00 0.00 C ATOM 218 C CYS A 17 0.112 1.017 -1.157 1.00 0.00 C ATOM 219 O CYS A 17 1.047 1.807 -1.026 1.00 0.00 O ATOM 220 CB CYS A 17 -0.667 1.009 1.217 1.00 0.00 C ATOM 221 SG CYS A 17 -2.171 2.019 1.018 1.00 0.00 S ATOM 0 H CYS A 17 1.311 -0.542 1.114 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.225 -0.412 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.786 0.368 2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.177 1.669 1.419 1.00 0.00 H new ATOM 226 N SER A 18 -0.567 0.878 -2.292 1.00 0.00 N ATOM 227 CA SER A 18 -0.244 1.662 -3.479 1.00 0.00 C ATOM 228 C SER A 18 -0.828 3.068 -3.374 1.00 0.00 C ATOM 229 O SER A 18 -1.967 3.245 -2.938 1.00 0.00 O ATOM 230 CB SER A 18 -0.776 0.969 -4.735 1.00 0.00 C ATOM 231 OG SER A 18 0.113 1.137 -5.825 1.00 0.00 O ATOM 0 H SER A 18 -1.345 0.229 -2.414 1.00 0.00 H new ATOM 0 HA SER A 18 0.841 1.741 -3.549 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.916 -0.094 -4.536 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.754 1.377 -4.993 1.00 0.00 H new ATOM 0 HG SER A 18 0.890 1.659 -5.536 1.00 0.00 H new ATOM 237 N ILE A 19 -0.036 4.062 -3.773 1.00 0.00 N ATOM 238 CA ILE A 19 -0.459 5.459 -3.724 1.00 0.00 C ATOM 239 C ILE A 19 -1.870 5.644 -4.274 1.00 0.00 C ATOM 240 O ILE A 19 -2.643 6.456 -3.765 1.00 0.00 O ATOM 241 CB ILE A 19 0.506 6.363 -4.515 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.640 5.868 -5.956 1.00 0.00 C ATOM 243 CG2 ILE A 19 1.867 6.406 -3.835 1.00 0.00 C ATOM 244 CD1 ILE A 19 1.527 6.742 -6.815 1.00 0.00 C ATOM 0 H ILE A 19 0.907 3.923 -4.136 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.449 5.747 -2.673 1.00 0.00 H new ATOM 0 HB ILE A 19 0.099 7.374 -4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.041 4.854 -5.948 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.351 5.815 -6.407 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.538 7.048 -4.405 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.757 6.801 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.282 5.399 -3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.576 6.331 -7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.116 7.751 -6.854 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.529 6.775 -6.387 1.00 0.00 H new ATOM 256 N TYR A 20 -2.199 4.886 -5.313 1.00 0.00 N ATOM 257 CA TYR A 20 -3.520 4.966 -5.930 1.00 0.00 C ATOM 258 C TYR A 20 -4.619 4.707 -4.903 1.00 0.00 C ATOM 259 O TYR A 20 -5.766 5.113 -5.092 1.00 0.00 O ATOM 260 CB TYR A 20 -3.631 3.960 -7.077 1.00 0.00 C ATOM 261 CG TYR A 20 -2.818 4.338 -8.294 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.876 5.622 -8.821 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.993 3.410 -8.917 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.134 5.971 -9.933 1.00 0.00 C ATOM 265 CE2 TYR A 20 -1.248 3.751 -10.029 1.00 0.00 C ATOM 266 CZ TYR A 20 -1.322 5.032 -10.533 1.00 0.00 C ATOM 267 OH TYR A 20 -0.582 5.375 -11.641 1.00 0.00 O ATOM 0 H TYR A 20 -1.571 4.209 -5.747 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.648 5.974 -6.325 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.307 2.981 -6.723 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.678 3.864 -7.365 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.512 6.360 -8.354 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.933 2.405 -8.525 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.190 6.974 -10.330 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.611 3.018 -10.501 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.063 4.600 -11.941 1.00 0.00 H new ATOM 277 N GLY A 21 -4.262 4.026 -3.818 1.00 0.00 N ATOM 278 CA GLY A 21 -5.227 3.722 -2.780 1.00 0.00 C ATOM 279 C GLY A 21 -5.678 2.277 -2.824 1.00 0.00 C ATOM 280 O GLY A 21 -6.861 1.983 -2.650 1.00 0.00 O ATOM 0 H GLY A 21 -3.319 3.679 -3.640 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.788 3.934 -1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.093 4.375 -2.889 1.00 0.00 H new ATOM 284 N TYR A 22 -4.733 1.373 -3.063 1.00 0.00 N ATOM 285 CA TYR A 22 -5.043 -0.051 -3.134 1.00 0.00 C ATOM 286 C TYR A 22 -3.828 -0.897 -2.772 1.00 0.00 C ATOM 287 O TYR A 22 -2.696 -0.554 -3.114 1.00 0.00 O ATOM 288 CB TYR A 22 -5.531 -0.417 -4.537 1.00 0.00 C ATOM 289 CG TYR A 22 -7.017 -0.219 -4.734 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.527 1.013 -5.123 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.910 -1.264 -4.532 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.885 1.198 -5.305 1.00 0.00 C ATOM 293 CE2 TYR A 22 -9.269 -1.087 -4.712 1.00 0.00 C ATOM 294 CZ TYR A 22 -9.751 0.145 -5.098 1.00 0.00 C ATOM 295 OH TYR A 22 -11.103 0.326 -5.278 1.00 0.00 O ATOM 0 H TYR A 22 -3.750 1.600 -3.210 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.833 -0.259 -2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.993 0.186 -5.268 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.282 -1.459 -4.738 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.852 1.840 -5.286 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -7.536 -2.231 -4.229 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.266 2.162 -5.608 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.950 -1.910 -4.551 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.573 -0.514 -5.093 1.00 0.00 H new ATOM 305 N CYS A 23 -4.071 -2.006 -2.081 1.00 0.00 N ATOM 306 CA CYS A 23 -2.997 -2.904 -1.674 1.00 0.00 C ATOM 307 C CYS A 23 -2.534 -3.763 -2.847 1.00 0.00 C ATOM 308 O CYS A 23 -3.173 -3.791 -3.899 1.00 0.00 O ATOM 309 CB CYS A 23 -3.460 -3.801 -0.525 1.00 0.00 C ATOM 310 SG CYS A 23 -4.090 -2.891 0.923 1.00 0.00 S ATOM 0 H CYS A 23 -5.002 -2.304 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.158 -2.296 -1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.242 -4.467 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.627 -4.430 -0.211 1.00 0.00 H new ATOM 315 N GLY A 24 -1.420 -4.462 -2.657 1.00 0.00 N ATOM 316 CA GLY A 24 -0.892 -5.313 -3.707 1.00 0.00 C ATOM 317 C GLY A 24 0.516 -5.792 -3.410 1.00 0.00 C ATOM 318 O GLY A 24 0.893 -5.947 -2.249 1.00 0.00 O ATOM 0 H GLY A 24 -0.874 -4.454 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.547 -6.175 -3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.896 -4.766 -4.650 1.00 0.00 H new ATOM 322 N SER A 25 1.293 -6.028 -4.461 1.00 0.00 N ATOM 323 CA SER A 25 2.666 -6.494 -4.306 1.00 0.00 C ATOM 324 C SER A 25 3.527 -6.060 -5.487 1.00 0.00 C ATOM 325 O SER A 25 3.107 -5.248 -6.312 1.00 0.00 O ATOM 326 CB SER A 25 2.695 -8.018 -4.168 1.00 0.00 C ATOM 327 OG SER A 25 3.529 -8.417 -3.094 1.00 0.00 O ATOM 0 H SER A 25 0.996 -5.904 -5.429 1.00 0.00 H new ATOM 0 HA SER A 25 3.076 -6.046 -3.401 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.684 -8.391 -4.005 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.054 -8.464 -5.096 1.00 0.00 H new ATOM 0 HG SER A 25 3.529 -9.395 -3.026 1.00 0.00 H new ATOM 333 N GLY A 26 4.735 -6.608 -5.561 1.00 0.00 N ATOM 334 CA GLY A 26 5.640 -6.269 -6.643 1.00 0.00 C ATOM 335 C GLY A 26 6.035 -4.805 -6.632 1.00 0.00 C ATOM 336 O GLY A 26 5.914 -4.131 -5.610 1.00 0.00 O ATOM 0 H GLY A 26 5.104 -7.282 -4.890 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.537 -6.885 -6.569 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.167 -6.507 -7.596 1.00 0.00 H new ATOM 340 N ALA A 27 6.509 -4.314 -7.772 1.00 0.00 N ATOM 341 CA ALA A 27 6.923 -2.922 -7.891 1.00 0.00 C ATOM 342 C ALA A 27 5.731 -2.016 -8.180 1.00 0.00 C ATOM 343 O ALA A 27 5.713 -0.851 -7.784 1.00 0.00 O ATOM 344 CB ALA A 27 7.975 -2.776 -8.980 1.00 0.00 C ATOM 0 H ALA A 27 6.616 -4.860 -8.627 1.00 0.00 H new ATOM 0 HA ALA A 27 7.356 -2.615 -6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.275 -1.731 -9.058 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.844 -3.385 -8.731 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.561 -3.107 -9.933 1.00 0.00 H new ATOM 350 N ALA A 28 4.735 -2.560 -8.873 1.00 0.00 N ATOM 351 CA ALA A 28 3.539 -1.800 -9.215 1.00 0.00 C ATOM 352 C ALA A 28 2.842 -1.279 -7.964 1.00 0.00 C ATOM 353 O ALA A 28 2.285 -0.181 -7.962 1.00 0.00 O ATOM 354 CB ALA A 28 2.586 -2.657 -10.034 1.00 0.00 C ATOM 0 H ALA A 28 4.733 -3.523 -9.208 1.00 0.00 H new ATOM 0 HA ALA A 28 3.844 -0.941 -9.813 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.697 -2.077 -10.282 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.080 -2.975 -10.952 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.297 -3.534 -9.455 1.00 0.00 H new ATOM 360 N TYR A 29 2.877 -2.074 -6.900 1.00 0.00 N ATOM 361 CA TYR A 29 2.249 -1.694 -5.640 1.00 0.00 C ATOM 362 C TYR A 29 3.298 -1.409 -4.569 1.00 0.00 C ATOM 363 O TYR A 29 3.068 -0.614 -3.658 1.00 0.00 O ATOM 364 CB TYR A 29 1.304 -2.798 -5.165 1.00 0.00 C ATOM 365 CG TYR A 29 0.152 -3.057 -6.110 1.00 0.00 C ATOM 366 CD1 TYR A 29 0.343 -3.769 -7.288 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.124 -2.589 -5.825 1.00 0.00 C ATOM 368 CE1 TYR A 29 -0.707 -4.007 -8.155 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.179 -2.824 -6.686 1.00 0.00 C ATOM 370 CZ TYR A 29 -1.965 -3.532 -7.850 1.00 0.00 C ATOM 371 OH TYR A 29 -3.013 -3.768 -8.710 1.00 0.00 O ATOM 0 H TYR A 29 3.334 -2.986 -6.885 1.00 0.00 H new ATOM 0 HA TYR A 29 1.676 -0.782 -5.810 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.871 -3.720 -5.036 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.907 -2.529 -4.186 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.327 -4.142 -7.530 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.295 -2.032 -4.915 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.543 -4.562 -9.067 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.166 -2.455 -6.449 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.830 -3.367 -8.347 1.00 0.00 H new ATOM 381 N CYS A 30 4.450 -2.062 -4.684 1.00 0.00 N ATOM 382 CA CYS A 30 5.533 -1.876 -3.725 1.00 0.00 C ATOM 383 C CYS A 30 6.823 -1.468 -4.431 1.00 0.00 C ATOM 384 O CYS A 30 7.890 -2.024 -4.171 1.00 0.00 O ATOM 385 CB CYS A 30 5.759 -3.159 -2.923 1.00 0.00 C ATOM 386 SG CYS A 30 6.182 -2.877 -1.174 1.00 0.00 S ATOM 0 H CYS A 30 4.658 -2.724 -5.431 1.00 0.00 H new ATOM 0 HA CYS A 30 5.246 -1.076 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.858 -3.770 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.559 -3.732 -3.392 1.00 0.00 H new ATOM 391 N GLY A 31 6.716 -0.491 -5.326 1.00 0.00 N ATOM 392 CA GLY A 31 7.881 -0.024 -6.055 1.00 0.00 C ATOM 393 C GLY A 31 8.393 1.305 -5.537 1.00 0.00 C ATOM 394 O GLY A 31 7.698 1.999 -4.795 1.00 0.00 O ATOM 0 H GLY A 31 5.845 -0.015 -5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.674 -0.769 -5.983 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.630 0.073 -7.111 1.00 0.00 H new ATOM 398 N ALA A 32 9.611 1.661 -5.928 1.00 0.00 N ATOM 399 CA ALA A 32 10.214 2.917 -5.498 1.00 0.00 C ATOM 400 C ALA A 32 9.540 4.107 -6.169 1.00 0.00 C ATOM 401 O ALA A 32 9.920 4.511 -7.268 1.00 0.00 O ATOM 402 CB ALA A 32 11.706 2.915 -5.795 1.00 0.00 C ATOM 0 H ALA A 32 10.200 1.098 -6.542 1.00 0.00 H new ATOM 0 HA ALA A 32 10.070 3.011 -4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.143 3.859 -5.469 1.00 0.00 H new ATOM 0 HB2 ALA A 32 12.182 2.091 -5.263 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.863 2.793 -6.867 1.00 0.00 H new ATOM 408 N GLY A 33 8.535 4.664 -5.501 1.00 0.00 N ATOM 409 CA GLY A 33 7.821 5.802 -6.048 1.00 0.00 C ATOM 410 C GLY A 33 6.432 5.439 -6.540 1.00 0.00 C ATOM 411 O GLY A 33 5.814 6.199 -7.286 1.00 0.00 O ATOM 0 H GLY A 33 8.202 4.347 -4.590 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.741 6.577 -5.285 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.395 6.224 -6.872 1.00 0.00 H new ATOM 415 N ASN A 34 5.939 4.276 -6.122 1.00 0.00 N ATOM 416 CA ASN A 34 4.614 3.819 -6.527 1.00 0.00 C ATOM 417 C ASN A 34 3.851 3.219 -5.347 1.00 0.00 C ATOM 418 O ASN A 34 2.819 2.573 -5.531 1.00 0.00 O ATOM 419 CB ASN A 34 4.731 2.786 -7.649 1.00 0.00 C ATOM 420 CG ASN A 34 3.685 2.983 -8.728 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.032 4.024 -8.793 1.00 0.00 O ATOM 422 ND2 ASN A 34 3.522 1.980 -9.583 1.00 0.00 N ATOM 0 H ASN A 34 6.436 3.635 -5.504 1.00 0.00 H new ATOM 0 HA ASN A 34 4.058 4.684 -6.889 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.724 2.848 -8.094 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.632 1.785 -7.229 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.833 2.055 -10.331 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.086 1.135 -9.491 1.00 0.00 H new ATOM 429 N CYS A 35 4.359 3.435 -4.136 1.00 0.00 N ATOM 430 CA CYS A 35 3.715 2.911 -2.936 1.00 0.00 C ATOM 431 C CYS A 35 3.486 4.020 -1.914 1.00 0.00 C ATOM 432 O CYS A 35 4.351 4.868 -1.698 1.00 0.00 O ATOM 433 CB CYS A 35 4.564 1.795 -2.321 1.00 0.00 C ATOM 434 SG CYS A 35 6.160 2.356 -1.642 1.00 0.00 S ATOM 0 H CYS A 35 5.211 3.967 -3.961 1.00 0.00 H new ATOM 0 HA CYS A 35 2.746 2.502 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.993 1.315 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.752 1.036 -3.081 1.00 0.00 H new ATOM 439 N ARG A 36 2.314 4.006 -1.289 1.00 0.00 N ATOM 440 CA ARG A 36 1.967 5.010 -0.290 1.00 0.00 C ATOM 441 C ARG A 36 2.604 4.682 1.057 1.00 0.00 C ATOM 442 O ARG A 36 3.293 5.514 1.646 1.00 0.00 O ATOM 443 CB ARG A 36 0.449 5.104 -0.136 1.00 0.00 C ATOM 444 CG ARG A 36 -0.043 6.507 0.187 1.00 0.00 C ATOM 445 CD ARG A 36 -1.296 6.858 -0.601 1.00 0.00 C ATOM 446 NE ARG A 36 -1.034 7.871 -1.620 1.00 0.00 N ATOM 447 CZ ARG A 36 -1.982 8.609 -2.192 1.00 0.00 C ATOM 448 NH1 ARG A 36 -3.255 8.449 -1.850 1.00 0.00 N ATOM 449 NH2 ARG A 36 -1.657 9.510 -3.110 1.00 0.00 N ATOM 0 H ARG A 36 1.588 3.310 -1.457 1.00 0.00 H new ATOM 0 HA ARG A 36 2.352 5.971 -0.631 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.023 4.765 -1.058 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.129 4.425 0.654 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.251 6.583 1.254 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.742 7.229 -0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.690 5.959 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.064 7.221 0.082 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.068 8.022 -1.910 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.511 7.757 -1.145 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.977 9.018 -2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.681 9.637 -3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.383 10.076 -3.549 1.00 0.00 H new ATOM 463 N CYS A 37 2.369 3.466 1.539 1.00 0.00 N ATOM 464 CA CYS A 37 2.922 3.034 2.818 1.00 0.00 C ATOM 465 C CYS A 37 3.178 1.530 2.823 1.00 0.00 C ATOM 466 O CYS A 37 2.745 0.813 1.922 1.00 0.00 O ATOM 467 CB CYS A 37 1.976 3.407 3.961 1.00 0.00 C ATOM 468 SG CYS A 37 0.369 2.550 3.911 1.00 0.00 S ATOM 0 H CYS A 37 1.801 2.764 1.065 1.00 0.00 H new ATOM 0 HA CYS A 37 3.874 3.545 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.465 3.184 4.909 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.802 4.483 3.937 1.00 0.00 H new ATOM 473 N GLN A 38 3.887 1.061 3.846 1.00 0.00 N ATOM 474 CA GLN A 38 4.205 -0.358 3.971 1.00 0.00 C ATOM 475 C GLN A 38 5.107 -0.814 2.827 1.00 0.00 C ATOM 476 O GLN A 38 4.856 -1.840 2.195 1.00 0.00 O ATOM 477 CB GLN A 38 2.921 -1.191 3.994 1.00 0.00 C ATOM 478 CG GLN A 38 2.935 -2.302 5.032 1.00 0.00 C ATOM 479 CD GLN A 38 2.252 -3.564 4.544 1.00 0.00 C ATOM 480 OE1 GLN A 38 2.862 -4.632 4.486 1.00 0.00 O ATOM 481 NE2 GLN A 38 0.977 -3.448 4.189 1.00 0.00 N ATOM 0 H GLN A 38 4.252 1.643 4.600 1.00 0.00 H new ATOM 0 HA GLN A 38 4.738 -0.506 4.910 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.074 -0.533 4.190 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.764 -1.628 3.008 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.966 -2.532 5.299 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.441 -1.953 5.939 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.510 -2.543 4.253 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.465 -4.264 3.852 1.00 0.00 H new ATOM 490 N CYS A 39 6.158 -0.043 2.568 1.00 0.00 N ATOM 491 CA CYS A 39 7.099 -0.365 1.501 1.00 0.00 C ATOM 492 C CYS A 39 8.378 -0.974 2.067 1.00 0.00 C ATOM 493 O CYS A 39 9.445 -0.877 1.460 1.00 0.00 O ATOM 494 CB CYS A 39 7.435 0.889 0.690 1.00 0.00 C ATOM 495 SG CYS A 39 6.003 1.962 0.343 1.00 0.00 S ATOM 0 H CYS A 39 6.380 0.809 3.082 1.00 0.00 H new ATOM 0 HA CYS A 39 6.627 -1.098 0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.185 1.467 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.885 0.587 -0.255 1.00 0.00 H new