USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 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 Set 1.1: A 35 LYS NZ :NH3+ -173:sc= 0.31 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot -140:sc= -2.15 USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.095 K(o=-0.095,f=-0.77) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -3:sc= 0.554! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.668 X(o=-0.67,f=-0.17) USER MOD Single : A 23 GLN : amide:sc= -0.0778 K(o=-0.078,f=-2.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0143 USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.105) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.897 -2.431 4.849 1.00 0.00 N ATOM 2 CA THR A 1 1.698 -1.629 5.227 1.00 0.00 C ATOM 3 C THR A 1 1.964 -0.148 4.945 1.00 0.00 C ATOM 4 O THR A 1 2.975 0.397 5.341 1.00 0.00 O ATOM 5 CB THR A 1 1.406 -1.818 6.718 1.00 0.00 C ATOM 6 OG1 THR A 1 1.108 -3.184 6.971 1.00 0.00 O ATOM 7 CG2 THR A 1 0.212 -0.949 7.119 1.00 0.00 C ATOM 0 H1 THR A 1 2.716 -3.437 5.041 1.00 0.00 H new ATOM 0 H2 THR A 1 3.096 -2.302 3.836 1.00 0.00 H new ATOM 0 H3 THR A 1 3.716 -2.114 5.406 1.00 0.00 H new ATOM 0 HA THR A 1 0.840 -1.963 4.643 1.00 0.00 H new ATOM 0 HB THR A 1 2.279 -1.523 7.301 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.923 -3.307 7.925 1.00 0.00 H new ATOM 0 HG21 THR A 1 0.004 -1.084 8.181 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.443 0.098 6.924 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.663 -1.242 6.538 1.00 0.00 H new ATOM 17 N ILE A 2 1.063 0.506 4.265 1.00 0.00 N ATOM 18 CA ILE A 2 1.263 1.949 3.959 1.00 0.00 C ATOM 19 C ILE A 2 0.446 2.796 4.938 1.00 0.00 C ATOM 20 O ILE A 2 0.904 3.811 5.425 1.00 0.00 O ATOM 21 CB ILE A 2 0.812 2.234 2.524 1.00 0.00 C ATOM 22 CG1 ILE A 2 1.845 1.669 1.547 1.00 0.00 C ATOM 23 CG2 ILE A 2 0.683 3.744 2.313 1.00 0.00 C ATOM 24 CD1 ILE A 2 1.396 0.287 1.070 1.00 0.00 C ATOM 0 H ILE A 2 0.197 0.103 3.908 1.00 0.00 H new ATOM 0 HA ILE A 2 2.319 2.201 4.060 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.155 1.763 2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.960 2.339 0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.819 1.599 2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.362 3.942 1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.053 4.147 3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.648 4.220 2.489 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.132 -0.115 0.374 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.304 -0.381 1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.431 0.371 0.569 1.00 0.00 H new ATOM 36 N ILE A 3 -0.759 2.389 5.236 1.00 0.00 N ATOM 37 CA ILE A 3 -1.591 3.170 6.183 1.00 0.00 C ATOM 38 C ILE A 3 -1.582 2.466 7.548 1.00 0.00 C ATOM 39 O ILE A 3 -1.385 1.271 7.642 1.00 0.00 O ATOM 40 CB ILE A 3 -3.036 3.321 5.630 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.081 2.882 6.665 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.218 2.477 4.366 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.435 3.507 6.323 1.00 0.00 C ATOM 0 H ILE A 3 -1.199 1.548 4.862 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.181 4.173 6.302 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.183 4.376 5.399 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.163 1.795 6.676 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.770 3.188 7.664 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.235 2.595 3.993 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.512 2.806 3.604 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.037 1.428 4.600 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.176 3.195 7.059 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.348 4.593 6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.747 3.179 5.332 1.00 0.00 H new ATOM 55 N ASN A 4 -1.800 3.202 8.603 1.00 0.00 N ATOM 56 CA ASN A 4 -1.810 2.583 9.959 1.00 0.00 C ATOM 57 C ASN A 4 -3.241 2.573 10.497 1.00 0.00 C ATOM 58 O ASN A 4 -3.572 3.287 11.423 1.00 0.00 O ATOM 59 CB ASN A 4 -0.920 3.399 10.898 1.00 0.00 C ATOM 60 CG ASN A 4 0.409 2.671 11.109 1.00 0.00 C ATOM 61 OD1 ASN A 4 0.884 1.983 10.228 1.00 0.00 O ATOM 62 ND2 ASN A 4 1.033 2.792 12.250 1.00 0.00 N ATOM 0 H ASN A 4 -1.972 4.207 8.585 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.433 1.562 9.898 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.741 4.388 10.477 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.422 3.545 11.855 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.919 2.309 12.401 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.635 3.370 12.990 1.00 0.00 H new ATOM 69 N VAL A 5 -4.096 1.771 9.921 1.00 0.00 N ATOM 70 CA VAL A 5 -5.507 1.722 10.397 1.00 0.00 C ATOM 71 C VAL A 5 -6.029 0.286 10.311 1.00 0.00 C ATOM 72 O VAL A 5 -5.655 -0.470 9.436 1.00 0.00 O ATOM 73 CB VAL A 5 -6.368 2.627 9.515 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.807 2.631 10.034 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.809 4.051 9.550 1.00 0.00 C ATOM 0 H VAL A 5 -3.878 1.149 9.143 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.554 2.063 11.431 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.355 2.255 8.491 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.419 3.277 9.404 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.205 1.617 10.010 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.823 3.003 11.059 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.421 4.698 8.922 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.822 4.422 10.575 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.784 4.049 9.178 1.00 0.00 H new ATOM 85 N LYS A 6 -6.889 -0.098 11.215 1.00 0.00 N ATOM 86 CA LYS A 6 -7.435 -1.477 11.189 1.00 0.00 C ATOM 87 C LYS A 6 -8.653 -1.529 10.266 1.00 0.00 C ATOM 88 O LYS A 6 -9.256 -0.518 9.959 1.00 0.00 O ATOM 89 CB LYS A 6 -7.844 -1.872 12.599 1.00 0.00 C ATOM 90 CG LYS A 6 -9.039 -1.030 13.031 1.00 0.00 C ATOM 91 CD LYS A 6 -10.285 -1.913 13.116 1.00 0.00 C ATOM 92 CE LYS A 6 -10.265 -2.703 14.425 1.00 0.00 C ATOM 93 NZ LYS A 6 -10.462 -4.151 14.135 1.00 0.00 N ATOM 0 H LYS A 6 -7.236 0.490 11.973 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.677 -2.168 10.818 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.099 -2.931 12.633 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.012 -1.723 13.287 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.841 -0.569 13.999 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.202 -0.220 12.320 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.183 -1.298 13.064 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.317 -2.596 12.267 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.316 -2.550 14.940 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.050 -2.344 15.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.448 -4.688 15.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.378 -4.289 13.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.698 -4.488 13.516 1.00 0.00 H new ATOM 107 N CYS A 7 -9.015 -2.696 9.808 1.00 0.00 N ATOM 108 CA CYS A 7 -10.185 -2.807 8.892 1.00 0.00 C ATOM 109 C CYS A 7 -10.782 -4.208 8.953 1.00 0.00 C ATOM 110 O CYS A 7 -10.079 -5.192 9.073 1.00 0.00 O ATOM 111 CB CYS A 7 -9.718 -2.552 7.465 1.00 0.00 C ATOM 112 SG CYS A 7 -8.165 -3.430 7.203 1.00 0.00 S ATOM 0 H CYS A 7 -8.551 -3.577 10.029 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.937 -2.079 9.195 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.470 -2.893 6.754 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.582 -1.484 7.297 1.00 0.00 H new ATOM 117 N THR A 8 -12.071 -4.308 8.819 1.00 0.00 N ATOM 118 CA THR A 8 -12.712 -5.644 8.810 1.00 0.00 C ATOM 119 C THR A 8 -12.903 -6.060 7.351 1.00 0.00 C ATOM 120 O THR A 8 -13.319 -7.163 7.052 1.00 0.00 O ATOM 121 CB THR A 8 -14.069 -5.577 9.517 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.842 -6.717 9.166 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.807 -4.308 9.090 1.00 0.00 C ATOM 0 H THR A 8 -12.709 -3.519 8.715 1.00 0.00 H new ATOM 0 HA THR A 8 -12.089 -6.369 9.334 1.00 0.00 H new ATOM 0 HB THR A 8 -13.915 -5.560 10.596 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.347 -7.262 8.519 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.772 -4.262 9.594 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.214 -3.434 9.360 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.961 -4.322 8.011 1.00 0.00 H new ATOM 131 N SER A 9 -12.595 -5.173 6.437 1.00 0.00 N ATOM 132 CA SER A 9 -12.745 -5.491 4.990 1.00 0.00 C ATOM 133 C SER A 9 -12.020 -4.419 4.172 1.00 0.00 C ATOM 134 O SER A 9 -12.076 -3.251 4.505 1.00 0.00 O ATOM 135 CB SER A 9 -14.229 -5.502 4.620 1.00 0.00 C ATOM 136 OG SER A 9 -14.785 -4.218 4.874 1.00 0.00 O ATOM 0 H SER A 9 -12.244 -4.236 6.637 1.00 0.00 H new ATOM 0 HA SER A 9 -12.317 -6.471 4.779 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.352 -5.763 3.569 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.755 -6.260 5.200 1.00 0.00 H new ATOM 0 HG SER A 9 -15.736 -4.220 4.636 1.00 0.00 H new ATOM 142 N PRO A 10 -11.362 -4.839 3.123 1.00 0.00 N ATOM 143 CA PRO A 10 -10.624 -3.914 2.245 1.00 0.00 C ATOM 144 C PRO A 10 -11.590 -2.917 1.603 1.00 0.00 C ATOM 145 O PRO A 10 -11.183 -1.943 1.007 1.00 0.00 O ATOM 146 CB PRO A 10 -9.979 -4.812 1.181 1.00 0.00 C ATOM 147 CG PRO A 10 -10.402 -6.271 1.480 1.00 0.00 C ATOM 148 CD PRO A 10 -11.297 -6.256 2.728 1.00 0.00 C ATOM 0 HA PRO A 10 -9.880 -3.328 2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.303 -4.516 0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.894 -4.715 1.205 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.938 -6.695 0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.525 -6.896 1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.289 -6.652 2.509 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.877 -6.870 3.524 1.00 0.00 H new ATOM 156 N LYS A 11 -12.869 -3.152 1.721 1.00 0.00 N ATOM 157 CA LYS A 11 -13.856 -2.214 1.119 1.00 0.00 C ATOM 158 C LYS A 11 -13.917 -0.935 1.957 1.00 0.00 C ATOM 159 O LYS A 11 -13.976 0.160 1.434 1.00 0.00 O ATOM 160 CB LYS A 11 -15.236 -2.875 1.096 1.00 0.00 C ATOM 161 CG LYS A 11 -15.841 -2.744 -0.303 1.00 0.00 C ATOM 162 CD LYS A 11 -15.823 -1.275 -0.731 1.00 0.00 C ATOM 163 CE LYS A 11 -17.173 -0.906 -1.346 1.00 0.00 C ATOM 164 NZ LYS A 11 -16.970 0.129 -2.400 1.00 0.00 N ATOM 0 H LYS A 11 -13.272 -3.953 2.208 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.553 -1.968 0.101 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.152 -3.927 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.889 -2.405 1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.276 -3.348 -1.013 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.863 -3.122 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.617 -0.637 0.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.024 -1.105 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.644 -1.791 -1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.845 -0.529 -0.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.887 0.382 -2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.538 0.975 -1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.343 -0.247 -3.139 1.00 0.00 H new ATOM 178 N GLN A 12 -13.898 -1.066 3.256 1.00 0.00 N ATOM 179 CA GLN A 12 -13.951 0.138 4.131 1.00 0.00 C ATOM 180 C GLN A 12 -12.596 0.848 4.105 1.00 0.00 C ATOM 181 O GLN A 12 -12.422 1.900 4.689 1.00 0.00 O ATOM 182 CB GLN A 12 -14.265 -0.296 5.564 1.00 0.00 C ATOM 183 CG GLN A 12 -15.677 -0.879 5.625 1.00 0.00 C ATOM 184 CD GLN A 12 -16.450 -0.223 6.770 1.00 0.00 C ATOM 185 OE1 GLN A 12 -16.881 0.908 6.657 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.645 -0.887 7.876 1.00 0.00 N ATOM 0 H GLN A 12 -13.848 -1.957 3.749 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.725 0.817 3.772 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.539 -1.038 5.897 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.183 0.556 6.239 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.193 -0.710 4.680 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.631 -1.958 5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.284 -1.836 7.972 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.159 -0.457 8.645 1.00 0.00 H new ATOM 195 N CYS A 13 -11.631 0.274 3.443 1.00 0.00 N ATOM 196 CA CYS A 13 -10.283 0.896 3.386 1.00 0.00 C ATOM 197 C CYS A 13 -10.198 1.865 2.204 1.00 0.00 C ATOM 198 O CYS A 13 -9.361 2.741 2.167 1.00 0.00 O ATOM 199 CB CYS A 13 -9.251 -0.212 3.207 1.00 0.00 C ATOM 200 SG CYS A 13 -9.138 -1.177 4.734 1.00 0.00 S ATOM 0 H CYS A 13 -11.721 -0.606 2.936 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.094 1.450 4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.534 -0.857 2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.279 0.217 2.961 1.00 0.00 H new ATOM 205 N LEU A 14 -11.052 1.703 1.236 1.00 0.00 N ATOM 206 CA LEU A 14 -11.037 2.586 0.052 1.00 0.00 C ATOM 207 C LEU A 14 -11.523 4.005 0.389 1.00 0.00 C ATOM 208 O LEU A 14 -10.920 4.966 -0.044 1.00 0.00 O ATOM 209 CB LEU A 14 -11.950 1.967 -1.001 1.00 0.00 C ATOM 210 CG LEU A 14 -11.202 0.887 -1.788 1.00 0.00 C ATOM 211 CD1 LEU A 14 -10.329 1.552 -2.852 1.00 0.00 C ATOM 212 CD2 LEU A 14 -10.315 0.065 -0.848 1.00 0.00 C ATOM 0 H LEU A 14 -11.772 0.980 1.220 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.014 2.675 -0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.828 1.534 -0.521 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.307 2.740 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.928 0.225 -2.261 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.795 0.787 -3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.958 2.128 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.611 2.216 -2.371 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.789 -0.699 -1.420 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.590 0.721 -0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.934 -0.412 -0.088 1.00 0.00 H new ATOM 224 N PRO A 15 -12.604 4.114 1.128 1.00 0.00 N ATOM 225 CA PRO A 15 -13.159 5.432 1.483 1.00 0.00 C ATOM 226 C PRO A 15 -12.095 6.300 2.167 1.00 0.00 C ATOM 227 O PRO A 15 -11.854 7.414 1.746 1.00 0.00 O ATOM 228 CB PRO A 15 -14.333 5.131 2.424 1.00 0.00 C ATOM 229 CG PRO A 15 -14.499 3.589 2.481 1.00 0.00 C ATOM 230 CD PRO A 15 -13.350 2.963 1.673 1.00 0.00 C ATOM 0 HA PRO A 15 -13.485 5.993 0.608 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.140 5.533 3.419 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.246 5.602 2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.475 3.240 3.513 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.463 3.293 2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.714 2.342 2.304 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.729 2.324 0.876 1.00 0.00 H new ATOM 238 N PRO A 16 -11.478 5.767 3.190 1.00 0.00 N ATOM 239 CA PRO A 16 -10.426 6.492 3.924 1.00 0.00 C ATOM 240 C PRO A 16 -9.208 6.666 3.017 1.00 0.00 C ATOM 241 O PRO A 16 -8.608 7.720 2.944 1.00 0.00 O ATOM 242 CB PRO A 16 -10.076 5.579 5.106 1.00 0.00 C ATOM 243 CG PRO A 16 -10.876 4.262 4.938 1.00 0.00 C ATOM 244 CD PRO A 16 -11.773 4.415 3.701 1.00 0.00 C ATOM 0 HA PRO A 16 -10.743 7.483 4.251 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.005 5.376 5.128 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.328 6.062 6.050 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.199 3.416 4.817 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.478 4.064 5.825 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.552 3.652 2.954 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.827 4.311 3.960 1.00 0.00 H new ATOM 252 N CYS A 17 -8.847 5.622 2.328 1.00 0.00 N ATOM 253 CA CYS A 17 -7.672 5.679 1.414 1.00 0.00 C ATOM 254 C CYS A 17 -8.014 6.514 0.178 1.00 0.00 C ATOM 255 O CYS A 17 -7.163 6.804 -0.641 1.00 0.00 O ATOM 256 CB CYS A 17 -7.312 4.259 0.975 1.00 0.00 C ATOM 257 SG CYS A 17 -5.679 4.263 0.199 1.00 0.00 S ATOM 0 H CYS A 17 -9.321 4.720 2.359 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.830 6.135 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.316 3.589 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.058 3.883 0.275 1.00 0.00 H new ATOM 262 N LYS A 18 -9.251 6.899 0.031 1.00 0.00 N ATOM 263 CA LYS A 18 -9.642 7.709 -1.158 1.00 0.00 C ATOM 264 C LYS A 18 -9.660 9.192 -0.781 1.00 0.00 C ATOM 265 O LYS A 18 -9.784 10.056 -1.627 1.00 0.00 O ATOM 266 CB LYS A 18 -11.031 7.269 -1.634 1.00 0.00 C ATOM 267 CG LYS A 18 -11.610 8.311 -2.592 1.00 0.00 C ATOM 268 CD LYS A 18 -12.595 7.635 -3.552 1.00 0.00 C ATOM 269 CE LYS A 18 -13.521 6.699 -2.770 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.941 7.067 -3.034 1.00 0.00 N ATOM 0 H LYS A 18 -10.008 6.688 0.682 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.923 7.557 -1.963 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.964 6.302 -2.133 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.694 7.141 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.115 9.096 -2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.808 8.788 -3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.183 8.389 -4.075 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.050 7.073 -4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.342 5.665 -3.064 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.309 6.769 -1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.569 6.431 -2.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.107 8.049 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.139 6.979 -4.051 1.00 0.00 H new ATOM 284 N ALA A 19 -9.535 9.495 0.483 1.00 0.00 N ATOM 285 CA ALA A 19 -9.540 10.923 0.911 1.00 0.00 C ATOM 286 C ALA A 19 -8.101 11.393 1.144 1.00 0.00 C ATOM 287 O ALA A 19 -7.866 12.493 1.603 1.00 0.00 O ATOM 288 CB ALA A 19 -10.338 11.064 2.209 1.00 0.00 C ATOM 0 H ALA A 19 -9.430 8.816 1.237 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.000 11.533 0.133 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.342 12.108 2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.363 10.731 2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.879 10.454 2.987 1.00 0.00 H new ATOM 294 N GLN A 20 -7.137 10.568 0.835 1.00 0.00 N ATOM 295 CA GLN A 20 -5.716 10.972 1.042 1.00 0.00 C ATOM 296 C GLN A 20 -5.050 11.212 -0.314 1.00 0.00 C ATOM 297 O GLN A 20 -4.499 12.265 -0.568 1.00 0.00 O ATOM 298 CB GLN A 20 -4.976 9.857 1.784 1.00 0.00 C ATOM 299 CG GLN A 20 -3.930 10.471 2.717 1.00 0.00 C ATOM 300 CD GLN A 20 -3.831 9.638 3.996 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.747 9.332 4.453 1.00 0.00 O ATOM 302 NE2 GLN A 20 -4.924 9.255 4.597 1.00 0.00 N ATOM 0 H GLN A 20 -7.271 9.634 0.449 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.679 11.889 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.682 9.256 2.357 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.494 9.188 1.071 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.961 10.508 2.219 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.203 11.498 2.960 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.834 9.512 4.214 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.869 8.699 5.450 1.00 0.00 H new ATOM 311 N PHE A 21 -5.102 10.247 -1.189 1.00 0.00 N ATOM 312 CA PHE A 21 -4.478 10.417 -2.530 1.00 0.00 C ATOM 313 C PHE A 21 -5.517 11.016 -3.474 1.00 0.00 C ATOM 314 O PHE A 21 -5.376 12.119 -3.964 1.00 0.00 O ATOM 315 CB PHE A 21 -4.055 9.052 -3.076 1.00 0.00 C ATOM 316 CG PHE A 21 -3.400 8.242 -1.986 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.191 7.540 -1.071 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.004 8.185 -1.895 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.591 6.784 -0.062 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.403 7.426 -0.884 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.196 6.727 0.033 1.00 0.00 C ATOM 0 H PHE A 21 -5.551 9.345 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.607 11.067 -2.451 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.924 8.521 -3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.364 9.182 -3.909 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.268 7.583 -1.145 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.393 8.725 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.203 6.244 0.645 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.326 7.380 -0.812 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.731 6.144 0.814 1.00 0.00 H new ATOM 331 N GLY A 22 -6.561 10.280 -3.726 1.00 0.00 N ATOM 332 CA GLY A 22 -7.633 10.767 -4.633 1.00 0.00 C ATOM 333 C GLY A 22 -8.707 9.685 -4.741 1.00 0.00 C ATOM 334 O GLY A 22 -8.839 8.844 -3.874 1.00 0.00 O ATOM 0 H GLY A 22 -6.718 9.350 -3.337 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.064 11.691 -4.248 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.223 10.993 -5.617 1.00 0.00 H new ATOM 338 N GLN A 23 -9.468 9.690 -5.795 1.00 0.00 N ATOM 339 CA GLN A 23 -10.524 8.652 -5.950 1.00 0.00 C ATOM 340 C GLN A 23 -9.944 7.444 -6.690 1.00 0.00 C ATOM 341 O GLN A 23 -10.645 6.504 -7.010 1.00 0.00 O ATOM 342 CB GLN A 23 -11.691 9.237 -6.746 1.00 0.00 C ATOM 343 CG GLN A 23 -12.644 8.118 -7.169 1.00 0.00 C ATOM 344 CD GLN A 23 -13.955 8.728 -7.667 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.271 9.859 -7.354 1.00 0.00 O ATOM 346 NE2 GLN A 23 -14.736 8.022 -8.438 1.00 0.00 N ATOM 0 H GLN A 23 -9.406 10.366 -6.556 1.00 0.00 H new ATOM 0 HA GLN A 23 -10.878 8.335 -4.969 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.224 9.971 -6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.317 9.760 -7.626 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.189 7.516 -7.955 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.836 7.452 -6.328 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.471 7.073 -8.701 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.612 8.419 -8.778 1.00 0.00 H new ATOM 355 N SER A 24 -8.668 7.460 -6.969 1.00 0.00 N ATOM 356 CA SER A 24 -8.048 6.319 -7.691 1.00 0.00 C ATOM 357 C SER A 24 -7.192 5.494 -6.727 1.00 0.00 C ATOM 358 O SER A 24 -6.832 4.369 -7.013 1.00 0.00 O ATOM 359 CB SER A 24 -7.168 6.861 -8.814 1.00 0.00 C ATOM 360 OG SER A 24 -6.394 7.946 -8.321 1.00 0.00 O ATOM 0 H SER A 24 -8.029 8.217 -6.726 1.00 0.00 H new ATOM 0 HA SER A 24 -8.831 5.683 -8.105 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.514 6.075 -9.191 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.786 7.190 -9.649 1.00 0.00 H new ATOM 0 HG SER A 24 -5.826 8.296 -9.039 1.00 0.00 H new ATOM 366 N ALA A 25 -6.859 6.037 -5.587 1.00 0.00 N ATOM 367 CA ALA A 25 -6.025 5.271 -4.619 1.00 0.00 C ATOM 368 C ALA A 25 -6.600 3.863 -4.454 1.00 0.00 C ATOM 369 O ALA A 25 -7.726 3.688 -4.032 1.00 0.00 O ATOM 370 CB ALA A 25 -6.027 5.987 -3.267 1.00 0.00 C ATOM 0 H ALA A 25 -7.127 6.974 -5.286 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.003 5.204 -4.992 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.417 5.427 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.617 6.990 -3.386 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.048 6.055 -2.893 1.00 0.00 H new ATOM 376 N GLY A 26 -5.834 2.855 -4.776 1.00 0.00 N ATOM 377 CA GLY A 26 -6.341 1.459 -4.629 1.00 0.00 C ATOM 378 C GLY A 26 -5.793 0.865 -3.335 1.00 0.00 C ATOM 379 O GLY A 26 -4.599 0.833 -3.117 1.00 0.00 O ATOM 0 H GLY A 26 -4.882 2.937 -5.133 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.431 1.454 -4.614 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.032 0.854 -5.481 1.00 0.00 H new ATOM 383 N ALA A 27 -6.647 0.404 -2.467 1.00 0.00 N ATOM 384 CA ALA A 27 -6.148 -0.166 -1.184 1.00 0.00 C ATOM 385 C ALA A 27 -6.872 -1.477 -0.856 1.00 0.00 C ATOM 386 O ALA A 27 -7.877 -1.813 -1.451 1.00 0.00 O ATOM 387 CB ALA A 27 -6.381 0.848 -0.061 1.00 0.00 C ATOM 0 H ALA A 27 -7.660 0.396 -2.587 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.083 -0.377 -1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.018 0.437 0.881 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.844 1.770 -0.286 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.447 1.060 0.022 1.00 0.00 H new ATOM 393 N LYS A 28 -6.356 -2.218 0.090 1.00 0.00 N ATOM 394 CA LYS A 28 -6.992 -3.515 0.474 1.00 0.00 C ATOM 395 C LYS A 28 -6.943 -3.673 1.999 1.00 0.00 C ATOM 396 O LYS A 28 -6.681 -2.730 2.717 1.00 0.00 O ATOM 397 CB LYS A 28 -6.220 -4.663 -0.177 1.00 0.00 C ATOM 398 CG LYS A 28 -6.608 -4.769 -1.653 1.00 0.00 C ATOM 399 CD LYS A 28 -6.550 -6.234 -2.093 1.00 0.00 C ATOM 400 CE LYS A 28 -5.332 -6.451 -2.992 1.00 0.00 C ATOM 401 NZ LYS A 28 -4.088 -6.171 -2.220 1.00 0.00 N ATOM 0 H LYS A 28 -5.516 -1.979 0.617 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.029 -3.530 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.147 -4.493 -0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.440 -5.599 0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.612 -4.372 -1.805 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.932 -4.169 -2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.491 -6.884 -1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.462 -6.500 -2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.319 -7.476 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.388 -5.797 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.266 -6.539 -2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.984 -5.144 -2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.145 -6.634 -1.290 1.00 0.00 H new ATOM 415 N CYS A 29 -7.198 -4.854 2.501 1.00 0.00 N ATOM 416 CA CYS A 29 -7.170 -5.056 3.975 1.00 0.00 C ATOM 417 C CYS A 29 -6.767 -6.496 4.295 1.00 0.00 C ATOM 418 O CYS A 29 -7.453 -7.438 3.948 1.00 0.00 O ATOM 419 CB CYS A 29 -8.553 -4.742 4.548 1.00 0.00 C ATOM 420 SG CYS A 29 -8.641 -5.170 6.297 1.00 0.00 S ATOM 0 H CYS A 29 -7.424 -5.684 1.953 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.437 -4.388 4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.772 -3.682 4.418 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.313 -5.295 3.996 1.00 0.00 H new ATOM 425 N MET A 30 -5.651 -6.670 4.950 1.00 0.00 N ATOM 426 CA MET A 30 -5.185 -8.043 5.293 1.00 0.00 C ATOM 427 C MET A 30 -5.854 -8.498 6.595 1.00 0.00 C ATOM 428 O MET A 30 -7.020 -8.242 6.821 1.00 0.00 O ATOM 429 CB MET A 30 -3.664 -8.029 5.465 1.00 0.00 C ATOM 430 CG MET A 30 -3.016 -7.370 4.246 1.00 0.00 C ATOM 431 SD MET A 30 -1.367 -6.769 4.690 1.00 0.00 S ATOM 432 CE MET A 30 -0.418 -7.909 3.653 1.00 0.00 C ATOM 0 H MET A 30 -5.040 -5.916 5.263 1.00 0.00 H new ATOM 0 HA MET A 30 -5.452 -8.735 4.494 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.395 -7.485 6.371 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.292 -9.047 5.582 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.946 -8.086 3.427 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.634 -6.543 3.895 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.647 -7.711 3.775 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.632 -8.936 3.950 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.696 -7.768 2.609 1.00 0.00 H new ATOM 442 N ASN A 31 -5.130 -9.177 7.447 1.00 0.00 N ATOM 443 CA ASN A 31 -5.728 -9.654 8.728 1.00 0.00 C ATOM 444 C ASN A 31 -6.623 -8.572 9.324 1.00 0.00 C ATOM 445 O ASN A 31 -7.568 -8.853 10.036 1.00 0.00 O ATOM 446 CB ASN A 31 -4.612 -10.000 9.716 1.00 0.00 C ATOM 447 CG ASN A 31 -4.833 -11.412 10.260 1.00 0.00 C ATOM 448 OD1 ASN A 31 -3.997 -12.278 10.092 1.00 0.00 O ATOM 449 ND2 ASN A 31 -5.933 -11.685 10.907 1.00 0.00 N ATOM 0 H ASN A 31 -4.149 -9.422 7.310 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.329 -10.542 8.531 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -3.642 -9.936 9.223 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.601 -9.281 10.535 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.091 -12.625 11.271 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.635 -10.959 11.048 1.00 0.00 H new ATOM 456 N GLY A 32 -6.337 -7.340 9.037 1.00 0.00 N ATOM 457 CA GLY A 32 -7.171 -6.236 9.583 1.00 0.00 C ATOM 458 C GLY A 32 -6.418 -4.907 9.494 1.00 0.00 C ATOM 459 O GLY A 32 -6.307 -4.184 10.463 1.00 0.00 O ATOM 0 H GLY A 32 -5.560 -7.045 8.446 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.107 -6.169 9.028 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.430 -6.446 10.621 1.00 0.00 H new ATOM 463 N LYS A 33 -5.926 -4.560 8.335 1.00 0.00 N ATOM 464 CA LYS A 33 -5.217 -3.260 8.187 1.00 0.00 C ATOM 465 C LYS A 33 -5.349 -2.810 6.743 1.00 0.00 C ATOM 466 O LYS A 33 -5.293 -3.608 5.835 1.00 0.00 O ATOM 467 CB LYS A 33 -3.746 -3.411 8.539 1.00 0.00 C ATOM 468 CG LYS A 33 -3.610 -3.886 9.986 1.00 0.00 C ATOM 469 CD LYS A 33 -2.210 -3.547 10.502 1.00 0.00 C ATOM 470 CE LYS A 33 -2.269 -2.268 11.339 1.00 0.00 C ATOM 471 NZ LYS A 33 -1.733 -2.543 12.703 1.00 0.00 N ATOM 0 H LYS A 33 -5.985 -5.122 7.486 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.657 -2.525 8.861 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.272 -4.125 7.865 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.231 -2.459 8.408 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.365 -3.408 10.610 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.781 -4.961 10.045 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.824 -4.370 11.103 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.525 -3.415 9.665 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.688 -1.480 10.860 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.297 -1.911 11.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.773 -1.674 13.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.305 -3.282 13.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.747 -2.865 12.630 1.00 0.00 H new ATOM 485 N CYS A 34 -5.538 -1.551 6.515 1.00 0.00 N ATOM 486 CA CYS A 34 -5.699 -1.084 5.114 1.00 0.00 C ATOM 487 C CYS A 34 -4.338 -0.838 4.480 1.00 0.00 C ATOM 488 O CYS A 34 -3.370 -0.512 5.139 1.00 0.00 O ATOM 489 CB CYS A 34 -6.493 0.213 5.090 1.00 0.00 C ATOM 490 SG CYS A 34 -8.051 -0.014 5.975 1.00 0.00 S ATOM 0 H CYS A 34 -5.589 -0.825 7.230 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.228 -1.854 4.552 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.915 1.014 5.551 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.688 0.513 4.060 1.00 0.00 H new ATOM 495 N LYS A 35 -4.270 -1.000 3.193 1.00 0.00 N ATOM 496 CA LYS A 35 -2.993 -0.789 2.465 1.00 0.00 C ATOM 497 C LYS A 35 -3.246 0.194 1.334 1.00 0.00 C ATOM 498 O LYS A 35 -4.044 -0.051 0.457 1.00 0.00 O ATOM 499 CB LYS A 35 -2.510 -2.115 1.889 1.00 0.00 C ATOM 500 CG LYS A 35 -1.148 -1.919 1.223 1.00 0.00 C ATOM 501 CD LYS A 35 -0.219 -3.071 1.612 1.00 0.00 C ATOM 502 CE LYS A 35 1.236 -2.625 1.458 1.00 0.00 C ATOM 503 NZ LYS A 35 2.114 -3.822 1.330 1.00 0.00 N ATOM 0 H LYS A 35 -5.057 -1.274 2.605 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.233 -0.398 3.142 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.435 -2.861 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.230 -2.492 1.163 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.263 -1.881 0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.714 -0.968 1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.411 -3.376 2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.414 -3.938 0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.341 -1.989 0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.538 -2.030 2.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.111 -3.525 1.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.934 -4.471 2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.911 -4.307 0.433 1.00 0.00 H new ATOM 517 N CYS A 36 -2.591 1.309 1.356 1.00 0.00 N ATOM 518 CA CYS A 36 -2.818 2.318 0.285 1.00 0.00 C ATOM 519 C CYS A 36 -1.754 2.212 -0.806 1.00 0.00 C ATOM 520 O CYS A 36 -0.568 2.282 -0.553 1.00 0.00 O ATOM 521 CB CYS A 36 -2.806 3.718 0.892 1.00 0.00 C ATOM 522 SG CYS A 36 -4.383 4.007 1.730 1.00 0.00 S ATOM 0 H CYS A 36 -1.907 1.572 2.066 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.789 2.125 -0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.981 3.816 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.650 4.465 0.114 1.00 0.00 H new ATOM 527 N TYR A 37 -2.189 2.049 -2.026 1.00 0.00 N ATOM 528 CA TYR A 37 -1.249 1.942 -3.163 1.00 0.00 C ATOM 529 C TYR A 37 -1.468 3.133 -4.106 1.00 0.00 C ATOM 530 O TYR A 37 -2.388 3.122 -4.904 1.00 0.00 O ATOM 531 CB TYR A 37 -1.542 0.649 -3.915 1.00 0.00 C ATOM 532 CG TYR A 37 -0.998 -0.529 -3.141 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.358 -0.579 -2.797 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.854 -1.574 -2.770 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.858 -1.672 -2.080 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.353 -2.667 -2.053 1.00 0.00 C ATOM 537 CZ TYR A 37 0.002 -2.717 -1.709 1.00 0.00 C ATOM 538 OH TYR A 37 0.495 -3.795 -1.002 1.00 0.00 O ATOM 0 H TYR A 37 -3.175 1.985 -2.280 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.220 1.942 -2.803 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.617 0.537 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.090 0.684 -4.906 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.018 0.226 -3.085 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.900 -1.536 -3.037 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.904 -1.710 -1.813 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.013 -3.472 -1.765 1.00 0.00 H new ATOM 0 HH TYR A 37 0.086 -4.620 -1.337 1.00 0.00 H new ATOM 548 N PRO A 38 -0.624 4.126 -3.986 1.00 0.00 N ATOM 549 CA PRO A 38 -0.715 5.335 -4.823 1.00 0.00 C ATOM 550 C PRO A 38 -0.553 4.964 -6.300 1.00 0.00 C ATOM 551 O PRO A 38 0.533 4.683 -6.765 1.00 0.00 O ATOM 552 CB PRO A 38 0.445 6.225 -4.356 1.00 0.00 C ATOM 553 CG PRO A 38 1.191 5.472 -3.225 1.00 0.00 C ATOM 554 CD PRO A 38 0.483 4.125 -3.013 1.00 0.00 C ATOM 0 HA PRO A 38 -1.677 5.838 -4.727 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.121 6.438 -5.184 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.071 7.183 -3.995 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.236 5.316 -3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.182 6.057 -2.306 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.161 3.290 -3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.113 4.029 -1.992 1.00 0.00 H new ATOM 562 N HIS A 39 -1.629 4.957 -7.038 1.00 0.00 N ATOM 563 CA HIS A 39 -1.539 4.600 -8.482 1.00 0.00 C ATOM 564 C HIS A 39 -1.826 5.839 -9.333 1.00 0.00 C ATOM 565 O HIS A 39 -1.023 6.756 -9.301 1.00 0.00 O ATOM 566 CB HIS A 39 -2.565 3.512 -8.802 1.00 0.00 C ATOM 567 CG HIS A 39 -2.018 2.609 -9.871 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.330 2.776 -11.211 1.00 0.00 N ATOM 569 CD2 HIS A 39 -1.175 1.526 -9.816 1.00 0.00 C ATOM 570 CE1 HIS A 39 -1.684 1.819 -11.901 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.965 1.029 -11.099 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.846 5.848 -10.004 1.00 0.00 O ATOM 0 H HIS A 39 -2.566 5.183 -6.704 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.537 4.232 -8.704 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.792 2.936 -7.905 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.499 3.964 -9.135 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.741 1.121 -8.914 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.740 1.703 -12.973 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.387 0.233 -11.369 1.00 0.00 H new TER 580 HIS A 39