USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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 1 TYR N :NH3+ 129:sc= 0.379 (180deg=-0.213) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0335 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -110:sc= 1.15 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -59:sc= 0.32 USER MOD Single : A 32 SER OG : rot 68:sc= 0.665 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0.041 K(o=0.041,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 6.766 -10.027 5.666 1.00 0.00 N ATOM 2 CA TYR A 1 7.599 -8.801 5.797 1.00 0.00 C ATOM 3 C TYR A 1 9.071 -9.151 6.000 1.00 0.00 C ATOM 4 O TYR A 1 9.833 -8.362 6.560 1.00 0.00 O ATOM 5 CB TYR A 1 7.083 -7.986 6.985 1.00 0.00 C ATOM 6 CG TYR A 1 6.867 -8.808 8.236 1.00 0.00 C ATOM 7 CD1 TYR A 1 5.715 -9.567 8.402 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.817 -8.824 9.250 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.516 -10.319 9.543 1.00 0.00 C ATOM 10 CE2 TYR A 1 7.624 -9.575 10.395 1.00 0.00 C ATOM 11 CZ TYR A 1 6.472 -10.319 10.537 1.00 0.00 C ATOM 12 OH TYR A 1 6.276 -11.068 11.675 1.00 0.00 O ATOM 0 H1 TYR A 1 5.962 -9.972 6.323 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.412 -10.104 4.691 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.341 -10.863 5.892 1.00 0.00 H new ATOM 0 HA TYR A 1 7.524 -8.219 4.879 1.00 0.00 H new ATOM 0 HB2 TYR A 1 7.793 -7.188 7.203 1.00 0.00 H new ATOM 0 HB3 TYR A 1 6.143 -7.509 6.707 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.963 -9.569 7.626 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.720 -8.241 9.142 1.00 0.00 H new ATOM 0 HE1 TYR A 1 4.616 -10.905 9.656 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.372 -9.579 11.174 1.00 0.00 H new ATOM 0 HH TYR A 1 7.043 -10.959 12.275 1.00 0.00 H new ATOM 24 N ILE A 2 9.464 -10.336 5.544 1.00 0.00 N ATOM 25 CA ILE A 2 10.846 -10.784 5.681 1.00 0.00 C ATOM 26 C ILE A 2 11.808 -9.834 4.973 1.00 0.00 C ATOM 27 O ILE A 2 12.963 -9.695 5.375 1.00 0.00 O ATOM 28 CB ILE A 2 11.037 -12.217 5.130 1.00 0.00 C ATOM 29 CG1 ILE A 2 10.930 -12.242 3.599 1.00 0.00 C ATOM 30 CG2 ILE A 2 10.020 -13.161 5.753 1.00 0.00 C ATOM 31 CD1 ILE A 2 9.534 -11.982 3.076 1.00 0.00 C ATOM 0 H ILE A 2 8.848 -11.002 5.078 1.00 0.00 H new ATOM 0 HA ILE A 2 11.072 -10.788 6.747 1.00 0.00 H new ATOM 0 HB ILE A 2 12.038 -12.553 5.399 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.607 -11.495 3.185 1.00 0.00 H new ATOM 0 HG13 ILE A 2 11.268 -13.213 3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 2 10.166 -14.166 5.356 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.152 -13.175 6.835 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.013 -12.819 5.515 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.541 -12.016 1.987 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.854 -12.744 3.458 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.199 -10.999 3.406 1.00 0.00 H new ATOM 43 N THR A 3 11.325 -9.182 3.920 1.00 0.00 N ATOM 44 CA THR A 3 12.144 -8.245 3.160 1.00 0.00 C ATOM 45 C THR A 3 11.279 -7.209 2.456 1.00 0.00 C ATOM 46 O THR A 3 11.575 -6.014 2.477 1.00 0.00 O ATOM 47 CB THR A 3 13.000 -8.993 2.137 1.00 0.00 C ATOM 48 OG1 THR A 3 12.185 -9.715 1.231 1.00 0.00 O ATOM 49 CG2 THR A 3 13.968 -9.972 2.767 1.00 0.00 C ATOM 0 H THR A 3 10.371 -9.285 3.574 1.00 0.00 H new ATOM 0 HA THR A 3 12.799 -7.727 3.861 1.00 0.00 H new ATOM 0 HB THR A 3 13.573 -8.222 1.622 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.752 -10.185 0.584 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.544 -10.468 1.986 1.00 0.00 H new ATOM 0 HG22 THR A 3 14.645 -9.437 3.432 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.413 -10.717 3.337 1.00 0.00 H new ATOM 57 N CYS A 4 10.211 -7.679 1.832 1.00 0.00 N ATOM 58 CA CYS A 4 9.292 -6.802 1.114 1.00 0.00 C ATOM 59 C CYS A 4 8.127 -6.389 2.007 1.00 0.00 C ATOM 60 O CYS A 4 7.999 -6.862 3.136 1.00 0.00 O ATOM 61 CB CYS A 4 8.765 -7.501 -0.141 1.00 0.00 C ATOM 62 SG CYS A 4 7.936 -9.090 0.185 1.00 0.00 S ATOM 0 H CYS A 4 9.956 -8.666 1.807 1.00 0.00 H new ATOM 0 HA CYS A 4 9.837 -5.905 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.066 -6.836 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.596 -7.671 -0.825 1.00 0.00 H new ATOM 67 N LEU A 5 7.280 -5.503 1.494 1.00 0.00 N ATOM 68 CA LEU A 5 6.124 -5.024 2.246 1.00 0.00 C ATOM 69 C LEU A 5 4.921 -5.938 2.035 1.00 0.00 C ATOM 70 O LEU A 5 4.456 -6.118 0.909 1.00 0.00 O ATOM 71 CB LEU A 5 5.771 -3.596 1.827 1.00 0.00 C ATOM 72 CG LEU A 5 6.777 -2.527 2.255 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.503 -1.218 1.531 1.00 0.00 C ATOM 74 CD2 LEU A 5 6.731 -2.324 3.762 1.00 0.00 C ATOM 0 H LEU A 5 7.372 -5.102 0.561 1.00 0.00 H new ATOM 0 HA LEU A 5 6.384 -5.031 3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.672 -3.566 0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.796 -3.342 2.243 1.00 0.00 H new ATOM 0 HG LEU A 5 7.777 -2.867 1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.228 -0.468 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.587 -1.373 0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.497 -0.873 1.770 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.453 -1.560 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.731 -2.006 4.056 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.976 -3.261 4.263 1.00 0.00 H new ATOM 86 N PHE A 6 4.421 -6.510 3.125 1.00 0.00 N ATOM 87 CA PHE A 6 3.271 -7.402 3.059 1.00 0.00 C ATOM 88 C PHE A 6 1.996 -6.674 3.472 1.00 0.00 C ATOM 89 O PHE A 6 2.048 -5.556 3.986 1.00 0.00 O ATOM 90 CB PHE A 6 3.492 -8.620 3.958 1.00 0.00 C ATOM 91 CG PHE A 6 2.618 -9.791 3.610 1.00 0.00 C ATOM 92 CD1 PHE A 6 2.557 -10.264 2.309 1.00 0.00 C ATOM 93 CD2 PHE A 6 1.859 -10.420 4.583 1.00 0.00 C ATOM 94 CE1 PHE A 6 1.754 -11.342 1.986 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.054 -11.498 4.267 1.00 0.00 C ATOM 96 CZ PHE A 6 1.002 -11.959 2.966 1.00 0.00 C ATOM 0 H PHE A 6 4.794 -6.371 4.064 1.00 0.00 H new ATOM 0 HA PHE A 6 3.159 -7.737 2.028 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.536 -8.925 3.892 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.308 -8.335 4.994 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.143 -9.785 1.539 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.897 -10.063 5.602 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.715 -11.701 0.968 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.467 -11.979 5.036 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.374 -12.801 2.716 1.00 0.00 H new ATOM 106 N ARG A 7 0.852 -7.313 3.245 1.00 0.00 N ATOM 107 CA ARG A 7 -0.436 -6.723 3.596 1.00 0.00 C ATOM 108 C ARG A 7 -0.468 -6.314 5.065 1.00 0.00 C ATOM 109 O ARG A 7 -0.150 -7.110 5.949 1.00 0.00 O ATOM 110 CB ARG A 7 -1.571 -7.706 3.304 1.00 0.00 C ATOM 111 CG ARG A 7 -1.262 -9.137 3.720 1.00 0.00 C ATOM 112 CD ARG A 7 -2.449 -9.789 4.412 1.00 0.00 C ATOM 113 NE ARG A 7 -2.709 -11.134 3.903 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.828 -11.813 4.143 1.00 0.00 C ATOM 115 NH1 ARG A 7 -4.791 -11.278 4.883 1.00 0.00 N ATOM 116 NH2 ARG A 7 -3.984 -13.030 3.641 1.00 0.00 N ATOM 0 H ARG A 7 0.790 -8.238 2.820 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.573 -5.830 2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.471 -7.373 3.821 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.791 -7.687 2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.987 -9.720 2.841 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.402 -9.144 4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.261 -9.837 5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.335 -9.170 4.271 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.991 -11.578 3.331 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.676 -10.342 5.271 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.647 -11.803 5.064 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.247 -13.445 3.071 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.841 -13.551 3.824 1.00 0.00 H new ATOM 130 N GLY A 8 -0.851 -5.068 5.318 1.00 0.00 N ATOM 131 CA GLY A 8 -0.915 -4.572 6.679 1.00 0.00 C ATOM 132 C GLY A 8 0.368 -3.885 7.106 1.00 0.00 C ATOM 133 O GLY A 8 0.690 -3.840 8.293 1.00 0.00 O ATOM 0 H GLY A 8 -1.119 -4.392 4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.746 -3.872 6.769 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.122 -5.401 7.355 1.00 0.00 H new ATOM 137 N ALA A 9 1.101 -3.348 6.135 1.00 0.00 N ATOM 138 CA ALA A 9 2.355 -2.660 6.415 1.00 0.00 C ATOM 139 C ALA A 9 2.258 -1.179 6.066 1.00 0.00 C ATOM 140 O ALA A 9 1.310 -0.746 5.410 1.00 0.00 O ATOM 141 CB ALA A 9 3.495 -3.311 5.647 1.00 0.00 C ATOM 0 H ALA A 9 0.847 -3.377 5.147 1.00 0.00 H new ATOM 0 HA ALA A 9 2.556 -2.742 7.483 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.426 -2.788 5.865 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.587 -4.355 5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.290 -3.258 4.578 1.00 0.00 H new ATOM 147 N ARG A 10 3.244 -0.407 6.508 1.00 0.00 N ATOM 148 CA ARG A 10 3.271 1.027 6.244 1.00 0.00 C ATOM 149 C ARG A 10 4.054 1.334 4.971 1.00 0.00 C ATOM 150 O ARG A 10 5.206 0.925 4.825 1.00 0.00 O ATOM 151 CB ARG A 10 3.888 1.773 7.429 1.00 0.00 C ATOM 152 CG ARG A 10 2.922 1.983 8.584 1.00 0.00 C ATOM 153 CD ARG A 10 2.086 3.237 8.389 1.00 0.00 C ATOM 154 NE ARG A 10 1.276 3.543 9.566 1.00 0.00 N ATOM 155 CZ ARG A 10 1.772 4.026 10.702 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.074 4.259 10.821 1.00 0.00 N ATOM 157 NH2 ARG A 10 0.965 4.277 11.724 1.00 0.00 N ATOM 0 H ARG A 10 4.036 -0.750 7.051 1.00 0.00 H new ATOM 0 HA ARG A 10 2.244 1.364 6.105 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.754 1.217 7.787 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.251 2.743 7.088 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.266 1.117 8.673 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.480 2.058 9.517 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.742 4.080 8.171 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.435 3.108 7.524 1.00 0.00 H new ATOM 0 HE ARG A 10 0.271 3.376 9.514 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.700 4.068 10.039 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.448 4.629 11.695 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.036 4.100 11.639 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.345 4.647 12.595 1.00 0.00 H new ATOM 171 N CYS A 11 3.422 2.058 4.054 1.00 0.00 N ATOM 172 CA CYS A 11 4.058 2.423 2.795 1.00 0.00 C ATOM 173 C CYS A 11 3.525 3.758 2.284 1.00 0.00 C ATOM 174 O CYS A 11 2.328 4.034 2.372 1.00 0.00 O ATOM 175 CB CYS A 11 3.826 1.331 1.747 1.00 0.00 C ATOM 176 SG CYS A 11 2.091 1.158 1.220 1.00 0.00 S ATOM 0 H CYS A 11 2.468 2.404 4.160 1.00 0.00 H new ATOM 0 HA CYS A 11 5.129 2.524 2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.440 1.546 0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.168 0.378 2.150 1.00 0.00 H new ATOM 181 N ARG A 12 4.419 4.585 1.752 1.00 0.00 N ATOM 182 CA ARG A 12 4.035 5.891 1.229 1.00 0.00 C ATOM 183 C ARG A 12 4.122 5.916 -0.295 1.00 0.00 C ATOM 184 O ARG A 12 4.649 4.992 -0.913 1.00 0.00 O ATOM 185 CB ARG A 12 4.921 6.988 1.829 1.00 0.00 C ATOM 186 CG ARG A 12 6.336 7.012 1.269 1.00 0.00 C ATOM 187 CD ARG A 12 7.379 6.878 2.367 1.00 0.00 C ATOM 188 NE ARG A 12 7.180 5.671 3.166 1.00 0.00 N ATOM 189 CZ ARG A 12 8.138 5.090 3.886 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.362 5.604 3.915 1.00 0.00 N ATOM 191 NH2 ARG A 12 7.870 3.992 4.580 1.00 0.00 N ATOM 0 H ARG A 12 5.414 4.374 1.672 1.00 0.00 H new ATOM 0 HA ARG A 12 3.000 6.079 1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.454 7.957 1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.970 6.851 2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.457 6.200 0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.497 7.944 0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.374 6.858 1.922 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.337 7.753 3.015 1.00 0.00 H new ATOM 0 HE ARG A 12 6.252 5.248 3.173 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.573 6.449 3.384 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.091 5.154 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.931 3.594 4.562 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.603 3.546 5.132 1.00 0.00 H new ATOM 205 N VAL A 13 3.598 6.980 -0.894 1.00 0.00 N ATOM 206 CA VAL A 13 3.612 7.126 -2.345 1.00 0.00 C ATOM 207 C VAL A 13 5.035 7.114 -2.895 1.00 0.00 C ATOM 208 O VAL A 13 5.344 6.381 -3.833 1.00 0.00 O ATOM 209 CB VAL A 13 2.922 8.432 -2.793 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.417 8.339 -2.606 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.480 9.629 -2.038 1.00 0.00 C ATOM 0 H VAL A 13 3.158 7.754 -0.397 1.00 0.00 H new ATOM 0 HA VAL A 13 3.062 6.273 -2.743 1.00 0.00 H new ATOM 0 HB VAL A 13 3.128 8.573 -3.854 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.952 9.271 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.027 7.514 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.191 8.166 -1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.977 10.537 -2.372 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.314 9.495 -0.969 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.549 9.715 -2.231 1.00 0.00 H new ATOM 221 N TYR A 14 5.893 7.948 -2.315 1.00 0.00 N ATOM 222 CA TYR A 14 7.281 8.056 -2.754 1.00 0.00 C ATOM 223 C TYR A 14 8.195 7.095 -1.995 1.00 0.00 C ATOM 224 O TYR A 14 9.385 7.365 -1.830 1.00 0.00 O ATOM 225 CB TYR A 14 7.760 9.498 -2.577 1.00 0.00 C ATOM 226 CG TYR A 14 6.705 10.519 -2.944 1.00 0.00 C ATOM 227 CD1 TYR A 14 6.134 10.528 -4.211 1.00 0.00 C ATOM 228 CD2 TYR A 14 6.267 11.459 -2.020 1.00 0.00 C ATOM 229 CE1 TYR A 14 5.160 11.448 -4.548 1.00 0.00 C ATOM 230 CE2 TYR A 14 5.290 12.380 -2.348 1.00 0.00 C ATOM 231 CZ TYR A 14 4.741 12.371 -3.613 1.00 0.00 C ATOM 232 OH TYR A 14 3.769 13.287 -3.943 1.00 0.00 O ATOM 0 H TYR A 14 5.650 8.561 -1.537 1.00 0.00 H new ATOM 0 HA TYR A 14 7.327 7.779 -3.807 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.061 9.651 -1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.645 9.660 -3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.457 9.804 -4.944 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.697 11.470 -1.029 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.729 11.444 -5.538 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.958 13.103 -1.617 1.00 0.00 H new ATOM 0 HH TYR A 14 3.588 13.864 -3.172 1.00 0.00 H new ATOM 242 N SER A 15 7.640 5.978 -1.538 1.00 0.00 N ATOM 243 CA SER A 15 8.420 4.987 -0.803 1.00 0.00 C ATOM 244 C SER A 15 9.476 4.351 -1.701 1.00 0.00 C ATOM 245 O SER A 15 9.535 4.629 -2.899 1.00 0.00 O ATOM 246 CB SER A 15 7.506 3.903 -0.231 1.00 0.00 C ATOM 247 OG SER A 15 6.573 3.459 -1.201 1.00 0.00 O ATOM 0 H SER A 15 6.657 5.736 -1.662 1.00 0.00 H new ATOM 0 HA SER A 15 8.923 5.498 0.018 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.106 3.061 0.113 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.975 4.292 0.638 1.00 0.00 H new ATOM 0 HG SER A 15 5.675 3.764 -0.955 1.00 0.00 H new ATOM 253 N GLY A 16 10.304 3.494 -1.115 1.00 0.00 N ATOM 254 CA GLY A 16 11.343 2.829 -1.879 1.00 0.00 C ATOM 255 C GLY A 16 10.787 1.774 -2.813 1.00 0.00 C ATOM 256 O GLY A 16 9.921 2.061 -3.639 1.00 0.00 O ATOM 0 H GLY A 16 10.275 3.248 -0.126 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.894 3.569 -2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.054 2.366 -1.194 1.00 0.00 H new ATOM 260 N ARG A 17 11.284 0.549 -2.682 1.00 0.00 N ATOM 261 CA ARG A 17 10.830 -0.554 -3.520 1.00 0.00 C ATOM 262 C ARG A 17 9.335 -0.793 -3.337 1.00 0.00 C ATOM 263 O ARG A 17 8.758 -0.428 -2.313 1.00 0.00 O ATOM 264 CB ARG A 17 11.607 -1.829 -3.188 1.00 0.00 C ATOM 265 CG ARG A 17 11.700 -2.805 -4.348 1.00 0.00 C ATOM 266 CD ARG A 17 13.076 -3.445 -4.432 1.00 0.00 C ATOM 267 NE ARG A 17 13.270 -4.167 -5.687 1.00 0.00 N ATOM 268 CZ ARG A 17 14.459 -4.549 -6.146 1.00 0.00 C ATOM 269 NH1 ARG A 17 15.561 -4.281 -5.457 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.546 -5.202 -7.297 1.00 0.00 N ATOM 0 H ARG A 17 12.002 0.295 -2.003 1.00 0.00 H new ATOM 0 HA ARG A 17 11.014 -0.287 -4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.614 -1.558 -2.870 1.00 0.00 H new ATOM 0 HB3 ARG A 17 11.129 -2.326 -2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.944 -3.581 -4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 17 11.483 -2.284 -5.281 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.840 -2.674 -4.336 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.208 -4.131 -3.595 1.00 0.00 H new ATOM 0 HE ARG A 17 12.446 -4.391 -6.244 1.00 0.00 H new ATOM 0 HH11 ARG A 17 15.499 -3.780 -4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 17 16.470 -4.576 -5.814 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.702 -5.411 -7.830 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.457 -5.495 -7.649 1.00 0.00 H new ATOM 284 N SER A 18 8.711 -1.409 -4.337 1.00 0.00 N ATOM 285 CA SER A 18 7.283 -1.695 -4.286 1.00 0.00 C ATOM 286 C SER A 18 6.981 -2.780 -3.258 1.00 0.00 C ATOM 287 O SER A 18 7.889 -3.314 -2.618 1.00 0.00 O ATOM 288 CB SER A 18 6.777 -2.127 -5.663 1.00 0.00 C ATOM 289 OG SER A 18 7.183 -1.211 -6.666 1.00 0.00 O ATOM 0 H SER A 18 9.173 -1.719 -5.192 1.00 0.00 H new ATOM 0 HA SER A 18 6.767 -0.782 -3.987 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.157 -3.121 -5.898 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.689 -2.197 -5.649 1.00 0.00 H new ATOM 0 HG SER A 18 6.849 -1.510 -7.537 1.00 0.00 H new ATOM 295 N CYS A 19 5.701 -3.103 -3.104 1.00 0.00 N ATOM 296 CA CYS A 19 5.279 -4.126 -2.153 1.00 0.00 C ATOM 297 C CYS A 19 5.708 -5.513 -2.620 1.00 0.00 C ATOM 298 O CYS A 19 6.382 -5.655 -3.641 1.00 0.00 O ATOM 299 CB CYS A 19 3.761 -4.086 -1.970 1.00 0.00 C ATOM 300 SG CYS A 19 3.201 -2.984 -0.632 1.00 0.00 S ATOM 0 H CYS A 19 4.938 -2.671 -3.625 1.00 0.00 H new ATOM 0 HA CYS A 19 5.760 -3.918 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.302 -3.766 -2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.404 -5.096 -1.768 1.00 0.00 H new ATOM 305 N CYS A 20 5.312 -6.534 -1.867 1.00 0.00 N ATOM 306 CA CYS A 20 5.654 -7.911 -2.203 1.00 0.00 C ATOM 307 C CYS A 20 5.019 -8.319 -3.530 1.00 0.00 C ATOM 308 O CYS A 20 4.331 -7.525 -4.170 1.00 0.00 O ATOM 309 CB CYS A 20 5.195 -8.859 -1.094 1.00 0.00 C ATOM 310 SG CYS A 20 6.002 -8.570 0.513 1.00 0.00 S ATOM 0 H CYS A 20 4.754 -6.433 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 20 6.738 -7.976 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.117 -8.760 -0.970 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.387 -9.886 -1.406 1.00 0.00 H new ATOM 315 N PHE A 21 5.257 -9.562 -3.935 1.00 0.00 N ATOM 316 CA PHE A 21 4.707 -10.075 -5.185 1.00 0.00 C ATOM 317 C PHE A 21 3.212 -10.342 -5.052 1.00 0.00 C ATOM 318 O PHE A 21 2.798 -11.302 -4.402 1.00 0.00 O ATOM 319 CB PHE A 21 5.432 -11.360 -5.595 1.00 0.00 C ATOM 320 CG PHE A 21 5.212 -11.741 -7.032 1.00 0.00 C ATOM 321 CD1 PHE A 21 3.965 -12.159 -7.468 1.00 0.00 C ATOM 322 CD2 PHE A 21 6.252 -11.681 -7.946 1.00 0.00 C ATOM 323 CE1 PHE A 21 3.760 -12.511 -8.790 1.00 0.00 C ATOM 324 CE2 PHE A 21 6.053 -12.031 -9.267 1.00 0.00 C ATOM 325 CZ PHE A 21 4.805 -12.447 -9.690 1.00 0.00 C ATOM 0 H PHE A 21 5.826 -10.232 -3.417 1.00 0.00 H new ATOM 0 HA PHE A 21 4.855 -9.319 -5.956 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.501 -11.236 -5.420 1.00 0.00 H new ATOM 0 HB3 PHE A 21 5.097 -12.177 -4.956 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.144 -12.211 -6.768 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.230 -11.357 -7.621 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.783 -12.836 -9.118 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.872 -11.980 -9.969 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.647 -12.722 -10.723 1.00 0.00 H new ATOM 335 N GLY A 22 2.406 -9.485 -5.672 1.00 0.00 N ATOM 336 CA GLY A 22 0.964 -9.646 -5.610 1.00 0.00 C ATOM 337 C GLY A 22 0.286 -8.573 -4.776 1.00 0.00 C ATOM 338 O GLY A 22 -0.939 -8.565 -4.649 1.00 0.00 O ATOM 0 H GLY A 22 2.725 -8.683 -6.216 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.557 -9.625 -6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.730 -10.625 -5.193 1.00 0.00 H new ATOM 342 N TYR A 23 1.076 -7.667 -4.206 1.00 0.00 N ATOM 343 CA TYR A 23 0.534 -6.591 -3.383 1.00 0.00 C ATOM 344 C TYR A 23 1.123 -5.245 -3.795 1.00 0.00 C ATOM 345 O TYR A 23 2.246 -5.174 -4.293 1.00 0.00 O ATOM 346 CB TYR A 23 0.823 -6.853 -1.904 1.00 0.00 C ATOM 347 CG TYR A 23 0.182 -8.113 -1.371 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.530 -9.360 -1.874 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.771 -8.057 -0.361 1.00 0.00 C ATOM 350 CE1 TYR A 23 -0.052 -10.515 -1.387 1.00 0.00 C ATOM 351 CE2 TYR A 23 -1.358 -9.208 0.131 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.996 -10.433 -0.386 1.00 0.00 C ATOM 353 OH TYR A 23 -1.578 -11.582 0.101 1.00 0.00 O ATOM 0 H TYR A 23 2.092 -7.657 -4.299 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.545 -6.561 -3.534 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.902 -6.916 -1.760 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.473 -6.003 -1.319 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.268 -9.428 -2.659 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.058 -7.099 0.046 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.231 -11.477 -1.789 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.097 -9.147 0.917 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.221 -11.351 0.804 1.00 0.00 H new ATOM 363 N TYR A 24 0.360 -4.177 -3.577 1.00 0.00 N ATOM 364 CA TYR A 24 0.811 -2.834 -3.921 1.00 0.00 C ATOM 365 C TYR A 24 0.560 -1.863 -2.773 1.00 0.00 C ATOM 366 O TYR A 24 0.067 -2.254 -1.714 1.00 0.00 O ATOM 367 CB TYR A 24 0.111 -2.337 -5.191 1.00 0.00 C ATOM 368 CG TYR A 24 -1.360 -2.694 -5.275 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.166 -2.708 -4.141 1.00 0.00 C ATOM 370 CD2 TYR A 24 -1.943 -3.012 -6.495 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.506 -3.029 -4.223 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.283 -3.334 -6.584 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.061 -3.341 -5.445 1.00 0.00 C ATOM 374 OH TYR A 24 -5.396 -3.660 -5.530 1.00 0.00 O ATOM 0 H TYR A 24 -0.572 -4.217 -3.164 1.00 0.00 H new ATOM 0 HA TYR A 24 1.884 -2.880 -4.106 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.213 -1.253 -5.247 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.623 -2.751 -6.059 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.736 -2.464 -3.181 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.338 -3.007 -7.390 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.117 -3.036 -3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.720 -3.579 -7.541 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.584 -4.435 -4.960 1.00 0.00 H new ATOM 384 N CYS A 25 0.898 -0.597 -2.988 1.00 0.00 N ATOM 385 CA CYS A 25 0.707 0.428 -1.967 1.00 0.00 C ATOM 386 C CYS A 25 -0.470 1.332 -2.318 1.00 0.00 C ATOM 387 O CYS A 25 -0.467 2.000 -3.352 1.00 0.00 O ATOM 388 CB CYS A 25 1.977 1.264 -1.810 1.00 0.00 C ATOM 389 SG CYS A 25 1.948 2.396 -0.383 1.00 0.00 S ATOM 0 H CYS A 25 1.305 -0.255 -3.859 1.00 0.00 H new ATOM 0 HA CYS A 25 0.490 -0.071 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.831 0.594 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.131 1.846 -2.719 1.00 0.00 H new ATOM 394 N ARG A 26 -1.477 1.347 -1.451 1.00 0.00 N ATOM 395 CA ARG A 26 -2.661 2.170 -1.669 1.00 0.00 C ATOM 396 C ARG A 26 -2.676 3.365 -0.722 1.00 0.00 C ATOM 397 O ARG A 26 -2.313 3.247 0.449 1.00 0.00 O ATOM 398 CB ARG A 26 -3.929 1.336 -1.475 1.00 0.00 C ATOM 399 CG ARG A 26 -3.985 0.100 -2.359 1.00 0.00 C ATOM 400 CD ARG A 26 -4.748 0.370 -3.646 1.00 0.00 C ATOM 401 NE ARG A 26 -3.851 0.615 -4.773 1.00 0.00 N ATOM 402 CZ ARG A 26 -4.231 0.565 -6.047 1.00 0.00 C ATOM 403 NH1 ARG A 26 -5.488 0.278 -6.362 1.00 0.00 N ATOM 404 NH2 ARG A 26 -3.351 0.801 -7.011 1.00 0.00 N ATOM 0 H ARG A 26 -1.497 0.799 -0.591 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.631 2.542 -2.693 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.996 1.029 -0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.799 1.959 -1.681 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.972 -0.225 -2.597 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.462 -0.716 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.390 -0.481 -3.872 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.400 1.233 -3.507 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.876 0.837 -4.571 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.169 0.094 -5.625 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.773 0.241 -7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.383 1.021 -6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.642 0.763 -7.988 1.00 0.00 H new ATOM 418 N ARG A 27 -3.095 4.517 -1.236 1.00 0.00 N ATOM 419 CA ARG A 27 -3.156 5.734 -0.436 1.00 0.00 C ATOM 420 C ARG A 27 -4.359 5.711 0.501 1.00 0.00 C ATOM 421 O ARG A 27 -5.375 5.080 0.208 1.00 0.00 O ATOM 422 CB ARG A 27 -3.226 6.963 -1.346 1.00 0.00 C ATOM 423 CG ARG A 27 -1.863 7.536 -1.699 1.00 0.00 C ATOM 424 CD ARG A 27 -1.934 8.439 -2.921 1.00 0.00 C ATOM 425 NE ARG A 27 -1.187 7.892 -4.051 1.00 0.00 N ATOM 426 CZ ARG A 27 -0.808 8.609 -5.106 1.00 0.00 C ATOM 427 NH1 ARG A 27 -1.105 9.901 -5.181 1.00 0.00 N ATOM 428 NH2 ARG A 27 -0.132 8.033 -6.091 1.00 0.00 N ATOM 0 H ARG A 27 -3.397 4.633 -2.203 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.250 5.788 0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.748 6.695 -2.265 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.820 7.735 -0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.474 8.100 -0.851 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.163 6.722 -1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.976 8.578 -3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.539 9.423 -2.668 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.941 6.902 -4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.626 10.349 -4.427 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.812 10.445 -5.992 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.097 7.040 -6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.158 8.583 -6.900 1.00 0.00 H new ATOM 442 N ASP A 28 -4.238 6.402 1.630 1.00 0.00 N ATOM 443 CA ASP A 28 -5.316 6.461 2.610 1.00 0.00 C ATOM 444 C ASP A 28 -6.577 7.061 1.999 1.00 0.00 C ATOM 445 O ASP A 28 -7.613 6.401 1.915 1.00 0.00 O ATOM 446 CB ASP A 28 -4.883 7.285 3.826 1.00 0.00 C ATOM 447 CG ASP A 28 -4.018 6.490 4.783 1.00 0.00 C ATOM 448 OD1 ASP A 28 -4.304 5.291 4.987 1.00 0.00 O ATOM 449 OD2 ASP A 28 -3.055 7.067 5.331 1.00 0.00 O ATOM 0 H ASP A 28 -3.404 6.929 1.889 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.539 5.443 2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.334 8.164 3.489 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.768 7.644 4.352 1.00 0.00 H new ATOM 454 N PHE A 29 -6.483 8.316 1.575 1.00 0.00 N ATOM 455 CA PHE A 29 -7.617 9.008 0.973 1.00 0.00 C ATOM 456 C PHE A 29 -7.146 10.038 -0.050 1.00 0.00 C ATOM 457 O PHE A 29 -5.978 10.428 -0.058 1.00 0.00 O ATOM 458 CB PHE A 29 -8.458 9.693 2.054 1.00 0.00 C ATOM 459 CG PHE A 29 -7.638 10.355 3.126 1.00 0.00 C ATOM 460 CD1 PHE A 29 -7.256 9.652 4.257 1.00 0.00 C ATOM 461 CD2 PHE A 29 -7.250 11.680 2.999 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.502 10.259 5.243 1.00 0.00 C ATOM 463 CE2 PHE A 29 -6.497 12.291 3.983 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.122 11.581 5.107 1.00 0.00 C ATOM 0 H PHE A 29 -5.633 8.876 1.637 1.00 0.00 H new ATOM 0 HA PHE A 29 -8.231 8.267 0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -9.099 10.440 1.585 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.114 8.954 2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.551 8.619 4.369 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -7.539 12.240 2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.210 9.701 6.120 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.201 13.324 3.873 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.534 12.057 5.877 1.00 0.00 H new ATOM 474 N PRO A 30 -8.052 10.496 -0.931 1.00 0.00 N ATOM 475 CA PRO A 30 -7.723 11.487 -1.960 1.00 0.00 C ATOM 476 C PRO A 30 -6.997 12.700 -1.388 1.00 0.00 C ATOM 477 O PRO A 30 -7.621 13.597 -0.821 1.00 0.00 O ATOM 478 CB PRO A 30 -9.090 11.891 -2.512 1.00 0.00 C ATOM 479 CG PRO A 30 -9.959 10.706 -2.271 1.00 0.00 C ATOM 480 CD PRO A 30 -9.469 10.085 -0.991 1.00 0.00 C ATOM 0 HA PRO A 30 -7.047 11.083 -2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.476 12.775 -2.005 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.033 12.131 -3.574 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.005 11.000 -2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.893 9.999 -3.098 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.029 10.447 -0.129 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -9.572 9.000 -1.006 1.00 0.00 H new ATOM 488 N GLY A 31 -5.677 12.718 -1.539 1.00 0.00 N ATOM 489 CA GLY A 31 -4.887 13.824 -1.030 1.00 0.00 C ATOM 490 C GLY A 31 -3.980 13.411 0.113 1.00 0.00 C ATOM 491 O GLY A 31 -3.628 14.230 0.962 1.00 0.00 O ATOM 0 H GLY A 31 -5.140 11.986 -2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.283 14.237 -1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.554 14.618 -0.692 1.00 0.00 H new ATOM 495 N SER A 32 -3.600 12.137 0.134 1.00 0.00 N ATOM 496 CA SER A 32 -2.728 11.616 1.181 1.00 0.00 C ATOM 497 C SER A 32 -1.334 11.328 0.634 1.00 0.00 C ATOM 498 O SER A 32 -1.150 11.173 -0.573 1.00 0.00 O ATOM 499 CB SER A 32 -3.325 10.344 1.784 1.00 0.00 C ATOM 500 OG SER A 32 -4.216 10.650 2.844 1.00 0.00 O ATOM 0 H SER A 32 -3.882 11.447 -0.562 1.00 0.00 H new ATOM 0 HA SER A 32 -2.643 12.374 1.960 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.853 9.785 1.011 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.525 9.702 2.152 1.00 0.00 H new ATOM 0 HG SER A 32 -5.013 11.093 2.484 1.00 0.00 H new ATOM 506 N ILE A 33 -0.354 11.258 1.531 1.00 0.00 N ATOM 507 CA ILE A 33 1.022 10.990 1.137 1.00 0.00 C ATOM 508 C ILE A 33 1.456 9.592 1.576 1.00 0.00 C ATOM 509 O ILE A 33 2.283 8.956 0.921 1.00 0.00 O ATOM 510 CB ILE A 33 1.987 12.043 1.725 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.432 11.733 1.326 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.848 12.111 3.238 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.408 12.829 1.695 1.00 0.00 C ATOM 0 H ILE A 33 -0.489 11.383 2.534 1.00 0.00 H new ATOM 0 HA ILE A 33 1.064 11.047 0.049 1.00 0.00 H new ATOM 0 HB ILE A 33 1.723 13.018 1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.742 10.805 1.806 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.476 11.566 0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.536 12.858 3.633 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.826 12.386 3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.083 11.138 3.669 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.412 12.542 1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.123 13.754 1.194 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.393 12.981 2.774 1.00 0.00 H new ATOM 525 N PHE A 34 0.887 9.116 2.680 1.00 0.00 N ATOM 526 CA PHE A 34 1.210 7.789 3.197 1.00 0.00 C ATOM 527 C PHE A 34 -0.023 6.891 3.200 1.00 0.00 C ATOM 528 O PHE A 34 -1.151 7.369 3.324 1.00 0.00 O ATOM 529 CB PHE A 34 1.785 7.884 4.614 1.00 0.00 C ATOM 530 CG PHE A 34 3.242 8.250 4.653 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.709 9.372 3.992 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.145 7.467 5.355 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.048 9.710 4.028 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.486 7.799 5.396 1.00 0.00 C ATOM 535 CZ PHE A 34 5.938 8.922 4.731 1.00 0.00 C ATOM 0 H PHE A 34 0.201 9.629 3.234 1.00 0.00 H new ATOM 0 HA PHE A 34 1.961 7.351 2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.218 8.625 5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.647 6.927 5.117 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.018 9.992 3.441 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.797 6.587 5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.398 10.589 3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.179 7.181 5.947 1.00 0.00 H new ATOM 0 HZ PHE A 34 6.985 9.183 4.761 1.00 0.00 H new ATOM 545 N GLY A 35 0.199 5.588 3.061 1.00 0.00 N ATOM 546 CA GLY A 35 -0.903 4.644 3.049 1.00 0.00 C ATOM 547 C GLY A 35 -0.510 3.286 3.599 1.00 0.00 C ATOM 548 O GLY A 35 0.367 3.187 4.458 1.00 0.00 O ATOM 0 H GLY A 35 1.123 5.169 2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.728 5.046 3.637 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.267 4.528 2.028 1.00 0.00 H new ATOM 552 N THR A 36 -1.161 2.239 3.105 1.00 0.00 N ATOM 553 CA THR A 36 -0.876 0.881 3.552 1.00 0.00 C ATOM 554 C THR A 36 -0.806 -0.078 2.370 1.00 0.00 C ATOM 555 O THR A 36 -1.349 0.197 1.299 1.00 0.00 O ATOM 556 CB THR A 36 -1.945 0.413 4.541 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.486 1.511 5.253 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.427 -0.582 5.557 1.00 0.00 C ATOM 0 H THR A 36 -1.890 2.305 2.395 1.00 0.00 H new ATOM 0 HA THR A 36 0.094 0.885 4.050 1.00 0.00 H new ATOM 0 HB THR A 36 -2.705 -0.076 3.932 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.169 1.191 5.879 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.236 -0.872 6.227 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.048 -1.465 5.042 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.623 -0.127 6.135 1.00 0.00 H new ATOM 566 N CYS A 37 -0.133 -1.207 2.569 1.00 0.00 N ATOM 567 CA CYS A 37 0.009 -2.210 1.519 1.00 0.00 C ATOM 568 C CYS A 37 -1.197 -3.144 1.491 1.00 0.00 C ATOM 569 O CYS A 37 -1.615 -3.664 2.526 1.00 0.00 O ATOM 570 CB CYS A 37 1.291 -3.018 1.726 1.00 0.00 C ATOM 571 SG CYS A 37 1.753 -4.057 0.304 1.00 0.00 S ATOM 0 H CYS A 37 0.323 -1.450 3.448 1.00 0.00 H new ATOM 0 HA CYS A 37 0.066 -1.692 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.110 -2.331 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.169 -3.654 2.603 1.00 0.00 H new ATOM 576 N SER A 38 -1.753 -3.351 0.302 1.00 0.00 N ATOM 577 CA SER A 38 -2.912 -4.222 0.141 1.00 0.00 C ATOM 578 C SER A 38 -2.686 -5.231 -0.980 1.00 0.00 C ATOM 579 O SER A 38 -1.693 -5.159 -1.704 1.00 0.00 O ATOM 580 CB SER A 38 -4.162 -3.391 -0.150 1.00 0.00 C ATOM 581 OG SER A 38 -4.578 -2.672 0.999 1.00 0.00 O ATOM 0 H SER A 38 -1.420 -2.928 -0.564 1.00 0.00 H new ATOM 0 HA SER A 38 -3.055 -4.770 1.073 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.958 -2.695 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.967 -4.045 -0.484 1.00 0.00 H new ATOM 0 HG SER A 38 -5.378 -2.148 0.785 1.00 0.00 H new ATOM 587 N ARG A 39 -3.615 -6.173 -1.116 1.00 0.00 N ATOM 588 CA ARG A 39 -3.521 -7.199 -2.149 1.00 0.00 C ATOM 589 C ARG A 39 -3.725 -6.596 -3.535 1.00 0.00 C ATOM 590 O ARG A 39 -4.387 -5.569 -3.685 1.00 0.00 O ATOM 591 CB ARG A 39 -4.557 -8.301 -1.907 1.00 0.00 C ATOM 592 CG ARG A 39 -4.773 -8.633 -0.439 1.00 0.00 C ATOM 593 CD ARG A 39 -5.555 -9.925 -0.269 1.00 0.00 C ATOM 594 NE ARG A 39 -6.997 -9.692 -0.240 1.00 0.00 N ATOM 595 CZ ARG A 39 -7.619 -9.007 0.717 1.00 0.00 C ATOM 596 NH1 ARG A 39 -6.929 -8.486 1.725 1.00 0.00 N ATOM 597 NH2 ARG A 39 -8.933 -8.842 0.667 1.00 0.00 N ATOM 0 H ARG A 39 -4.442 -6.247 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.522 -7.632 -2.100 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.508 -7.994 -2.344 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.242 -9.203 -2.431 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.808 -8.722 0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.308 -7.816 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.314 -10.605 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.248 -10.416 0.655 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.561 -10.077 -0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.917 -8.610 1.768 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.411 -7.962 2.456 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.468 -9.240 -0.105 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.409 -8.317 1.400 1.00 0.00 H new ATOM 611 N ARG A 40 -3.152 -7.242 -4.545 1.00 0.00 N ATOM 612 CA ARG A 40 -3.271 -6.771 -5.920 1.00 0.00 C ATOM 613 C ARG A 40 -4.460 -7.423 -6.618 1.00 0.00 C ATOM 614 O ARG A 40 -5.313 -6.737 -7.182 1.00 0.00 O ATOM 615 CB ARG A 40 -1.985 -7.065 -6.696 1.00 0.00 C ATOM 616 CG ARG A 40 -1.857 -6.268 -7.985 1.00 0.00 C ATOM 617 CD ARG A 40 -2.016 -7.155 -9.210 1.00 0.00 C ATOM 618 NE ARG A 40 -3.364 -7.081 -9.769 1.00 0.00 N ATOM 619 CZ ARG A 40 -3.877 -5.987 -10.327 1.00 0.00 C ATOM 620 NH1 ARG A 40 -3.160 -4.873 -10.399 1.00 0.00 N ATOM 621 NH2 ARG A 40 -5.110 -6.008 -10.812 1.00 0.00 N ATOM 0 H ARG A 40 -2.601 -8.093 -4.437 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.434 -5.693 -5.895 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.128 -6.849 -6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.947 -8.129 -6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.612 -5.482 -8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.884 -5.777 -8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.292 -6.858 -9.969 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.791 -8.187 -8.942 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.946 -7.917 -9.729 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.211 -4.852 -10.026 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -3.558 -4.037 -10.828 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.665 -6.862 -10.757 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.504 -5.170 -11.240 1.00 0.00 H new ATOM 635 N ASN A 41 -4.511 -8.750 -6.576 1.00 0.00 N ATOM 636 CA ASN A 41 -5.597 -9.494 -7.206 1.00 0.00 C ATOM 637 C ASN A 41 -6.828 -9.523 -6.306 1.00 0.00 C ATOM 638 O ASN A 41 -6.737 -9.275 -5.104 1.00 0.00 O ATOM 639 CB ASN A 41 -5.148 -10.921 -7.522 1.00 0.00 C ATOM 640 CG ASN A 41 -6.018 -11.580 -8.575 1.00 0.00 C ATOM 641 OD1 ASN A 41 -6.752 -10.908 -9.300 1.00 0.00 O ATOM 642 ND2 ASN A 41 -5.940 -12.903 -8.663 1.00 0.00 N ATOM 0 H ASN A 41 -3.814 -9.333 -6.113 1.00 0.00 H new ATOM 0 HA ASN A 41 -5.860 -8.989 -8.136 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.114 -10.906 -7.866 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.172 -11.517 -6.610 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.502 -13.402 -9.352 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.318 -13.420 -8.041 1.00 0.00 H new ATOM 649 N PHE A 42 -7.979 -9.828 -6.897 1.00 0.00 N ATOM 650 CA PHE A 42 -9.229 -9.890 -6.149 1.00 0.00 C ATOM 651 C PHE A 42 -9.231 -11.076 -5.190 1.00 0.00 C ATOM 652 O PHE A 42 -8.907 -10.875 -4.001 1.00 0.00 O ATOM 653 CB PHE A 42 -10.417 -9.992 -7.107 1.00 0.00 C ATOM 654 CG PHE A 42 -10.847 -8.669 -7.673 1.00 0.00 C ATOM 655 CD1 PHE A 42 -11.005 -7.566 -6.849 1.00 0.00 C ATOM 656 CD2 PHE A 42 -11.093 -8.527 -9.030 1.00 0.00 C ATOM 657 CE1 PHE A 42 -11.401 -6.347 -7.367 1.00 0.00 C ATOM 658 CE2 PHE A 42 -11.489 -7.311 -9.553 1.00 0.00 C ATOM 659 CZ PHE A 42 -11.643 -6.220 -8.721 1.00 0.00 C ATOM 660 OXT PHE A 42 -9.559 -12.196 -5.635 1.00 0.00 O ATOM 0 H PHE A 42 -8.072 -10.036 -7.891 1.00 0.00 H new ATOM 0 HA PHE A 42 -9.320 -8.974 -5.566 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -10.156 -10.661 -7.927 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -11.259 -10.444 -6.582 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -10.817 -7.660 -5.790 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.974 -9.377 -9.686 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -11.521 -5.495 -6.714 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -11.678 -7.214 -10.612 1.00 0.00 H new ATOM 0 HZ PHE A 42 -11.952 -5.269 -9.128 1.00 0.00 H new TER 670 PHE A 42