USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 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 28 LYS NZ :NH3+ 152:sc= 1.18 (180deg=0.161) USER MOD Set 1.2: A 37 TYR OH : rot 30:sc= 1.02 USER MOD Set 2.1: A 31 ASN : amide:sc= 0.806 K(o=3.6,f=-3.9!) USER MOD Set 2.2: A 35 LYS NZ :NH3+ -179:sc= 2.81 (180deg=1.63) USER MOD Single : A 1 THR N :NH3+ -140:sc= 0.138 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 104:sc= 1.34 USER MOD Single : A 6 LYS NZ :NH3+ -114:sc= 2.49 (180deg=0.194) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.255 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.45 K(o=1.5,f=-8!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 2.47 (180deg=2.24) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 164:sc= 1.14 (180deg=0.176!) USER MOD Single : A 39 HIS : no HD1:sc= -0.705 X(o=-0.7,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.228 0.080 0.889 1.00 1.00 N ATOM 2 CA THR A 1 3.379 0.271 -0.345 1.00 1.00 C ATOM 3 C THR A 1 3.276 1.716 -0.761 1.00 1.00 C ATOM 4 O THR A 1 3.213 2.603 0.075 1.00 1.00 O ATOM 5 CB THR A 1 1.951 -0.225 -0.113 1.00 1.00 C ATOM 6 OG1 THR A 1 1.515 0.095 1.196 1.00 1.00 O ATOM 7 CG2 THR A 1 1.930 -1.756 -0.215 1.00 1.00 C ATOM 0 H1 THR A 1 4.814 -0.772 0.779 1.00 1.00 H new ATOM 0 H2 THR A 1 4.843 0.908 1.019 1.00 1.00 H new ATOM 0 H3 THR A 1 3.613 -0.028 1.720 1.00 1.00 H new ATOM 0 HA THR A 1 3.876 -0.303 -1.128 1.00 1.00 H new ATOM 0 HB THR A 1 1.307 0.246 -0.856 1.00 1.00 H new ATOM 0 HG1 THR A 1 0.902 0.859 1.159 1.00 1.00 H new ATOM 0 HG21 THR A 1 0.915 -2.118 -0.051 1.00 1.00 H new ATOM 0 HG22 THR A 1 2.267 -2.059 -1.206 1.00 1.00 H new ATOM 0 HG23 THR A 1 2.593 -2.180 0.539 1.00 1.00 H new ATOM 17 N VAL A 2 3.280 1.982 -2.076 1.00 1.00 N ATOM 18 CA VAL A 2 3.196 3.271 -2.715 1.00 1.00 C ATOM 19 C VAL A 2 2.710 2.805 -4.068 1.00 1.00 C ATOM 20 O VAL A 2 3.071 1.713 -4.500 1.00 1.00 O ATOM 21 CB VAL A 2 4.532 4.014 -2.886 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.351 5.322 -3.682 1.00 1.00 C ATOM 23 CG2 VAL A 2 5.162 4.363 -1.523 1.00 1.00 C ATOM 0 H VAL A 2 3.348 1.229 -2.761 1.00 1.00 H new ATOM 0 HA VAL A 2 2.594 3.987 -2.155 1.00 1.00 H new ATOM 0 HB VAL A 2 5.191 3.339 -3.433 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.314 5.822 -3.784 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.953 5.094 -4.671 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.657 5.976 -3.154 1.00 1.00 H new ATOM 0 HG21 VAL A 2 6.104 4.887 -1.681 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.481 5.002 -0.961 1.00 1.00 H new ATOM 0 HG23 VAL A 2 5.346 3.447 -0.962 1.00 1.00 H new ATOM 33 N ILE A 3 1.852 3.574 -4.730 1.00 1.00 N ATOM 34 CA ILE A 3 1.568 3.529 -6.115 1.00 1.00 C ATOM 35 C ILE A 3 1.893 4.928 -6.554 1.00 1.00 C ATOM 36 O ILE A 3 1.771 5.887 -5.792 1.00 1.00 O ATOM 37 CB ILE A 3 0.099 3.311 -6.437 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.777 3.122 -5.177 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.072 2.113 -7.396 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.260 2.893 -5.510 1.00 1.00 C ATOM 0 H ILE A 3 1.308 4.292 -4.253 1.00 1.00 H new ATOM 0 HA ILE A 3 2.115 2.713 -6.588 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.344 4.191 -6.903 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.403 2.273 -4.604 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.684 4.002 -4.540 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.959 1.893 -7.675 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.648 2.350 -8.291 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.508 1.243 -6.904 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.825 2.767 -4.586 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.647 3.752 -6.058 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.361 1.997 -6.122 1.00 1.00 H new ATOM 52 N ASP A 4 2.227 5.070 -7.831 1.00 1.00 N ATOM 53 CA ASP A 4 2.531 6.310 -8.490 1.00 1.00 C ATOM 54 C ASP A 4 1.292 6.890 -9.150 1.00 1.00 C ATOM 55 O ASP A 4 1.265 7.340 -10.297 1.00 1.00 O ATOM 56 CB ASP A 4 3.752 6.192 -9.438 1.00 1.00 C ATOM 57 CG ASP A 4 4.558 7.458 -9.299 1.00 1.00 C ATOM 58 OD1 ASP A 4 5.169 7.639 -8.221 1.00 1.00 O ATOM 59 OD2 ASP A 4 4.541 8.336 -10.202 1.00 1.00 O ATOM 0 H ASP A 4 2.293 4.270 -8.460 1.00 1.00 H new ATOM 0 HA ASP A 4 2.840 7.029 -7.732 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.356 5.323 -9.179 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.425 6.057 -10.469 1.00 1.00 H new ATOM 64 N VAL A 5 0.221 6.918 -8.354 1.00 1.00 N ATOM 65 CA VAL A 5 -1.030 7.557 -8.644 1.00 1.00 C ATOM 66 C VAL A 5 -0.893 8.969 -8.131 1.00 1.00 C ATOM 67 O VAL A 5 -0.422 9.191 -7.015 1.00 1.00 O ATOM 68 CB VAL A 5 -2.200 6.823 -8.002 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.518 7.616 -8.122 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.338 5.457 -8.702 1.00 1.00 C ATOM 0 H VAL A 5 0.221 6.464 -7.441 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.246 7.547 -9.712 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.004 6.701 -6.937 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.325 7.055 -7.651 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.409 8.580 -7.626 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.753 7.774 -9.175 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.170 4.906 -8.263 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.524 5.610 -9.765 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.417 4.888 -8.573 1.00 1.00 H new ATOM 80 N LYS A 6 -1.222 9.967 -8.967 1.00 1.00 N ATOM 81 CA LYS A 6 -1.006 11.360 -8.646 1.00 1.00 C ATOM 82 C LYS A 6 -2.302 11.917 -8.111 1.00 1.00 C ATOM 83 O LYS A 6 -3.393 11.554 -8.549 1.00 1.00 O ATOM 84 CB LYS A 6 -0.569 12.236 -9.852 1.00 1.00 C ATOM 85 CG LYS A 6 0.833 11.997 -10.446 1.00 1.00 C ATOM 86 CD LYS A 6 1.132 10.555 -10.900 1.00 1.00 C ATOM 87 CE LYS A 6 2.379 10.398 -11.780 1.00 1.00 C ATOM 88 NZ LYS A 6 2.706 8.967 -11.936 1.00 1.00 N ATOM 0 H LYS A 6 -1.645 9.815 -9.883 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.190 11.394 -7.924 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.299 12.095 -10.649 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.629 13.280 -9.546 1.00 1.00 H new ATOM 0 HG2 LYS A 6 0.963 12.661 -11.300 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.576 12.285 -9.702 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.248 9.928 -10.016 1.00 1.00 H new ATOM 0 HD3 LYS A 6 0.269 10.176 -11.448 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.205 10.849 -12.757 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.221 10.926 -11.331 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.615 8.766 -11.472 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 1.959 8.391 -11.499 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.775 8.735 -12.947 1.00 1.00 H new ATOM 102 N CYS A 7 -2.204 12.800 -7.118 1.00 1.00 N ATOM 103 CA CYS A 7 -3.355 13.278 -6.416 1.00 1.00 C ATOM 104 C CYS A 7 -3.278 14.684 -5.876 1.00 1.00 C ATOM 105 O CYS A 7 -2.239 15.218 -5.505 1.00 1.00 O ATOM 106 CB CYS A 7 -3.696 12.342 -5.239 1.00 1.00 C ATOM 107 SG CYS A 7 -2.263 11.728 -4.301 1.00 1.00 S ATOM 0 H CYS A 7 -1.321 13.192 -6.792 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.128 13.289 -7.184 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.359 12.871 -4.555 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.252 11.487 -5.624 1.00 1.00 H new ATOM 112 N THR A 8 -4.481 15.264 -5.781 1.00 1.00 N ATOM 113 CA THR A 8 -4.857 16.402 -4.961 1.00 1.00 C ATOM 114 C THR A 8 -5.560 15.908 -3.723 1.00 1.00 C ATOM 115 O THR A 8 -5.468 16.447 -2.626 1.00 1.00 O ATOM 116 CB THR A 8 -5.795 17.328 -5.724 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.109 17.901 -6.823 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.311 18.495 -4.874 1.00 1.00 C ATOM 0 H THR A 8 -5.273 14.915 -6.322 1.00 1.00 H new ATOM 0 HA THR A 8 -3.955 16.953 -4.694 1.00 1.00 H new ATOM 0 HB THR A 8 -6.639 16.712 -6.033 1.00 1.00 H new ATOM 0 HG1 THR A 8 -5.715 18.495 -7.313 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.974 19.118 -5.475 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.858 18.106 -4.015 1.00 1.00 H new ATOM 0 HG23 THR A 8 -5.468 19.093 -4.527 1.00 1.00 H new ATOM 126 N SER A 9 -6.299 14.811 -3.888 1.00 1.00 N ATOM 127 CA SER A 9 -7.159 14.236 -2.863 1.00 1.00 C ATOM 128 C SER A 9 -6.727 12.821 -2.549 1.00 1.00 C ATOM 129 O SER A 9 -6.352 12.101 -3.474 1.00 1.00 O ATOM 130 CB SER A 9 -8.644 14.128 -3.329 1.00 1.00 C ATOM 131 OG SER A 9 -9.541 13.697 -2.298 1.00 1.00 O ATOM 0 H SER A 9 -6.314 14.287 -4.763 1.00 1.00 H new ATOM 0 HA SER A 9 -7.077 14.898 -2.001 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.971 15.099 -3.700 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.704 13.431 -4.165 1.00 1.00 H new ATOM 0 HG SER A 9 -10.453 13.652 -2.655 1.00 1.00 H new ATOM 137 N PRO A 10 -6.837 12.305 -1.325 1.00 1.00 N ATOM 138 CA PRO A 10 -6.716 10.870 -1.077 1.00 1.00 C ATOM 139 C PRO A 10 -7.765 10.059 -1.813 1.00 1.00 C ATOM 140 O PRO A 10 -7.533 8.890 -2.107 1.00 1.00 O ATOM 141 CB PRO A 10 -6.923 10.766 0.432 1.00 1.00 C ATOM 142 CG PRO A 10 -7.761 11.988 0.809 1.00 1.00 C ATOM 143 CD PRO A 10 -7.185 13.052 -0.108 1.00 1.00 C ATOM 0 HA PRO A 10 -5.763 10.473 -1.426 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.436 9.841 0.696 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.970 10.764 0.961 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.824 11.826 0.631 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.651 12.251 1.861 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.910 13.839 -0.314 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.311 13.531 0.333 1.00 1.00 H new ATOM 151 N LYS A 11 -8.922 10.654 -2.161 1.00 1.00 N ATOM 152 CA LYS A 11 -10.010 9.928 -2.800 1.00 1.00 C ATOM 153 C LYS A 11 -9.628 9.355 -4.163 1.00 1.00 C ATOM 154 O LYS A 11 -10.090 8.294 -4.576 1.00 1.00 O ATOM 155 CB LYS A 11 -11.300 10.793 -2.883 1.00 1.00 C ATOM 156 CG LYS A 11 -12.528 10.018 -3.399 1.00 1.00 C ATOM 157 CD LYS A 11 -13.853 10.807 -3.382 1.00 1.00 C ATOM 158 CE LYS A 11 -14.460 10.982 -1.982 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.801 11.607 -2.070 1.00 1.00 N ATOM 0 H LYS A 11 -9.117 11.643 -2.004 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.222 9.071 -2.161 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.523 11.195 -1.894 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -11.116 11.644 -3.539 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.330 9.692 -4.420 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -12.651 9.119 -2.796 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -13.683 11.791 -3.818 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -14.576 10.297 -4.019 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -14.536 10.013 -1.489 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -13.804 11.601 -1.370 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.196 11.717 -1.114 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.720 12.541 -2.521 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -16.429 11.002 -2.636 1.00 1.00 H new ATOM 173 N GLN A 12 -8.685 10.022 -4.849 1.00 1.00 N ATOM 174 CA GLN A 12 -8.153 9.606 -6.134 1.00 1.00 C ATOM 175 C GLN A 12 -7.370 8.309 -6.088 1.00 1.00 C ATOM 176 O GLN A 12 -7.185 7.630 -7.093 1.00 1.00 O ATOM 177 CB GLN A 12 -7.258 10.714 -6.736 1.00 1.00 C ATOM 178 CG GLN A 12 -8.006 12.041 -6.997 1.00 1.00 C ATOM 179 CD GLN A 12 -7.049 13.120 -7.483 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.706 14.026 -6.721 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.593 13.030 -8.748 1.00 1.00 N ATOM 0 H GLN A 12 -8.268 10.887 -4.506 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.025 9.430 -6.764 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.425 10.904 -6.060 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.833 10.356 -7.674 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.788 11.882 -7.740 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -8.498 12.371 -6.082 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.901 12.265 -9.348 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.940 13.727 -9.106 1.00 1.00 H new ATOM 190 N CYS A 13 -6.927 7.901 -4.896 1.00 1.00 N ATOM 191 CA CYS A 13 -6.273 6.650 -4.704 1.00 1.00 C ATOM 192 C CYS A 13 -7.232 5.491 -4.484 1.00 1.00 C ATOM 193 O CYS A 13 -6.818 4.337 -4.552 1.00 1.00 O ATOM 194 CB CYS A 13 -5.462 6.776 -3.427 1.00 1.00 C ATOM 195 SG CYS A 13 -3.983 7.817 -3.510 1.00 1.00 S ATOM 0 H CYS A 13 -7.024 8.451 -4.043 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.688 6.441 -5.600 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -6.113 7.170 -2.647 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.159 5.777 -3.115 1.00 1.00 H new ATOM 200 N LEU A 14 -8.527 5.741 -4.191 1.00 1.00 N ATOM 201 CA LEU A 14 -9.433 4.683 -3.778 1.00 1.00 C ATOM 202 C LEU A 14 -9.684 3.611 -4.844 1.00 1.00 C ATOM 203 O LEU A 14 -9.526 2.433 -4.516 1.00 1.00 O ATOM 204 CB LEU A 14 -10.744 5.272 -3.197 1.00 1.00 C ATOM 205 CG LEU A 14 -11.727 4.243 -2.600 1.00 1.00 C ATOM 206 CD1 LEU A 14 -11.117 3.459 -1.426 1.00 1.00 C ATOM 207 CD2 LEU A 14 -13.016 4.944 -2.144 1.00 1.00 C ATOM 0 H LEU A 14 -8.953 6.667 -4.237 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.924 4.144 -2.979 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.485 5.994 -2.422 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.256 5.822 -3.987 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.955 3.525 -3.388 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -11.850 2.749 -1.043 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -10.234 2.920 -1.768 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -10.834 4.152 -0.633 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -13.702 4.208 -1.725 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.776 5.690 -1.386 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -13.486 5.433 -2.998 1.00 1.00 H new ATOM 219 N PRO A 15 -10.018 3.884 -6.111 1.00 1.00 N ATOM 220 CA PRO A 15 -10.122 2.828 -7.110 1.00 1.00 C ATOM 221 C PRO A 15 -8.824 2.057 -7.394 1.00 1.00 C ATOM 222 O PRO A 15 -8.994 0.848 -7.534 1.00 1.00 O ATOM 223 CB PRO A 15 -10.763 3.498 -8.339 1.00 1.00 C ATOM 224 CG PRO A 15 -10.613 5.017 -8.147 1.00 1.00 C ATOM 225 CD PRO A 15 -10.290 5.217 -6.662 1.00 1.00 C ATOM 0 HA PRO A 15 -10.742 2.012 -6.741 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.271 3.174 -9.256 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.814 3.221 -8.426 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -9.818 5.415 -8.778 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.530 5.539 -8.422 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.427 5.872 -6.537 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.125 5.688 -6.143 1.00 1.00 H new ATOM 233 N PRO A 16 -7.571 2.529 -7.482 1.00 1.00 N ATOM 234 CA PRO A 16 -6.416 1.639 -7.594 1.00 1.00 C ATOM 235 C PRO A 16 -6.140 0.864 -6.327 1.00 1.00 C ATOM 236 O PRO A 16 -5.757 -0.295 -6.367 1.00 1.00 O ATOM 237 CB PRO A 16 -5.232 2.554 -7.948 1.00 1.00 C ATOM 238 CG PRO A 16 -5.709 3.983 -7.676 1.00 1.00 C ATOM 239 CD PRO A 16 -7.222 3.903 -7.832 1.00 1.00 C ATOM 0 HA PRO A 16 -6.596 0.876 -8.351 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.358 2.313 -7.344 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -4.942 2.431 -8.991 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.428 4.314 -6.676 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.272 4.691 -8.381 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.724 4.616 -7.177 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.526 4.139 -8.852 1.00 1.00 H new ATOM 247 N CYS A 17 -6.333 1.466 -5.156 1.00 1.00 N ATOM 248 CA CYS A 17 -6.175 0.792 -3.889 1.00 1.00 C ATOM 249 C CYS A 17 -7.104 -0.390 -3.766 1.00 1.00 C ATOM 250 O CYS A 17 -6.724 -1.505 -3.424 1.00 1.00 O ATOM 251 CB CYS A 17 -6.341 1.733 -2.679 1.00 1.00 C ATOM 252 SG CYS A 17 -4.855 2.752 -2.470 1.00 1.00 S ATOM 0 H CYS A 17 -6.606 2.445 -5.069 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.147 0.430 -3.875 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.212 2.372 -2.823 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.520 1.149 -1.776 1.00 1.00 H new ATOM 257 N LYS A 18 -8.365 -0.190 -4.144 1.00 1.00 N ATOM 258 CA LYS A 18 -9.329 -1.264 -4.258 1.00 1.00 C ATOM 259 C LYS A 18 -9.115 -2.225 -5.421 1.00 1.00 C ATOM 260 O LYS A 18 -9.707 -3.304 -5.482 1.00 1.00 O ATOM 261 CB LYS A 18 -10.747 -0.627 -4.279 1.00 1.00 C ATOM 262 CG LYS A 18 -11.962 -1.571 -4.293 1.00 1.00 C ATOM 263 CD LYS A 18 -12.142 -2.387 -3.000 1.00 1.00 C ATOM 264 CE LYS A 18 -12.342 -3.892 -3.220 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.058 -4.524 -3.568 1.00 1.00 N ATOM 0 H LYS A 18 -8.741 0.729 -4.379 1.00 1.00 H new ATOM 0 HA LYS A 18 -9.198 -1.911 -3.391 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.836 0.019 -3.406 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.812 0.014 -5.158 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.863 -0.983 -4.466 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.864 -2.259 -5.133 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.267 -2.238 -2.367 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -13.001 -1.995 -2.455 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.749 -4.349 -2.318 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -13.067 -4.058 -4.017 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.177 -5.557 -3.599 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.744 -4.183 -4.499 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -10.345 -4.279 -2.852 1.00 1.00 H new ATOM 279 N ALA A 19 -8.262 -1.871 -6.378 1.00 1.00 N ATOM 280 CA ALA A 19 -7.941 -2.699 -7.519 1.00 1.00 C ATOM 281 C ALA A 19 -7.090 -3.886 -7.143 1.00 1.00 C ATOM 282 O ALA A 19 -7.458 -5.053 -7.232 1.00 1.00 O ATOM 283 CB ALA A 19 -7.176 -1.872 -8.569 1.00 1.00 C ATOM 0 H ALA A 19 -7.768 -0.979 -6.375 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.887 -3.063 -7.921 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -6.938 -2.503 -9.426 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.795 -1.036 -8.895 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.253 -1.491 -8.131 1.00 1.00 H new ATOM 289 N GLN A 20 -5.870 -3.517 -6.749 1.00 1.00 N ATOM 290 CA GLN A 20 -4.714 -4.332 -6.626 1.00 1.00 C ATOM 291 C GLN A 20 -4.428 -4.610 -5.182 1.00 1.00 C ATOM 292 O GLN A 20 -4.024 -5.698 -4.792 1.00 1.00 O ATOM 293 CB GLN A 20 -3.461 -3.626 -7.215 1.00 1.00 C ATOM 294 CG GLN A 20 -3.559 -3.269 -8.714 1.00 1.00 C ATOM 295 CD GLN A 20 -2.295 -2.534 -9.163 1.00 1.00 C ATOM 296 OE1 GLN A 20 -2.142 -1.326 -8.978 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.344 -3.278 -9.766 1.00 1.00 N ATOM 0 H GLN A 20 -5.675 -2.550 -6.491 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.914 -5.254 -7.171 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.278 -2.712 -6.650 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -2.595 -4.271 -7.066 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.691 -4.176 -9.304 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.434 -2.644 -8.891 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.492 -4.277 -9.909 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.477 -2.841 -10.079 1.00 1.00 H new ATOM 306 N PHE A 21 -4.580 -3.563 -4.354 1.00 1.00 N ATOM 307 CA PHE A 21 -3.966 -3.529 -3.062 1.00 1.00 C ATOM 308 C PHE A 21 -4.803 -4.170 -1.979 1.00 1.00 C ATOM 309 O PHE A 21 -4.265 -4.816 -1.088 1.00 1.00 O ATOM 310 CB PHE A 21 -3.623 -2.064 -2.731 1.00 1.00 C ATOM 311 CG PHE A 21 -2.380 -1.642 -3.457 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.114 -1.984 -2.953 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.466 -0.955 -4.676 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.040 -1.651 -3.662 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.309 -0.641 -5.397 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.050 -0.979 -4.887 1.00 1.00 C ATOM 0 H PHE A 21 -5.131 -2.735 -4.580 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.057 -4.130 -3.096 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.454 -1.417 -3.012 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.480 -1.951 -1.656 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.034 -2.507 -2.012 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.433 -0.666 -5.061 1.00 1.00 H new ATOM 0 HE1 PHE A 21 1.009 -1.913 -3.264 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.387 -0.137 -6.349 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.845 -0.723 -5.434 1.00 1.00 H new ATOM 326 N GLY A 22 -6.141 -4.040 -1.996 1.00 1.00 N ATOM 327 CA GLY A 22 -6.866 -4.787 -0.979 1.00 1.00 C ATOM 328 C GLY A 22 -8.359 -4.710 -0.985 1.00 1.00 C ATOM 329 O GLY A 22 -9.004 -4.134 -1.861 1.00 1.00 O ATOM 0 H GLY A 22 -6.694 -3.477 -2.642 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -6.585 -5.836 -1.071 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -6.518 -4.448 -0.003 1.00 1.00 H new ATOM 333 N ILE A 23 -8.979 -5.365 0.001 1.00 1.00 N ATOM 334 CA ILE A 23 -10.404 -5.486 0.171 1.00 1.00 C ATOM 335 C ILE A 23 -11.073 -4.190 0.591 1.00 1.00 C ATOM 336 O ILE A 23 -12.007 -3.721 -0.045 1.00 1.00 O ATOM 337 CB ILE A 23 -10.742 -6.697 1.042 1.00 1.00 C ATOM 338 CG1 ILE A 23 -12.268 -6.848 1.178 1.00 1.00 C ATOM 339 CG2 ILE A 23 -10.019 -6.686 2.408 1.00 1.00 C ATOM 340 CD1 ILE A 23 -12.709 -8.218 1.699 1.00 1.00 C ATOM 0 H ILE A 23 -8.459 -5.846 0.735 1.00 1.00 H new ATOM 0 HA ILE A 23 -10.844 -5.682 -0.807 1.00 1.00 H new ATOM 0 HB ILE A 23 -10.360 -7.582 0.533 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -12.642 -6.076 1.851 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -12.729 -6.674 0.206 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -10.302 -7.572 2.977 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -8.941 -6.686 2.249 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -10.304 -5.792 2.963 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -13.796 -8.248 1.768 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -12.367 -8.995 1.015 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -12.278 -8.388 2.686 1.00 1.00 H new ATOM 352 N ARG A 24 -10.581 -3.583 1.671 1.00 1.00 N ATOM 353 CA ARG A 24 -11.092 -2.409 2.332 1.00 1.00 C ATOM 354 C ARG A 24 -10.041 -1.308 2.242 1.00 1.00 C ATOM 355 O ARG A 24 -10.062 -0.296 2.943 1.00 1.00 O ATOM 356 CB ARG A 24 -11.407 -2.940 3.758 1.00 1.00 C ATOM 357 CG ARG A 24 -10.725 -2.313 4.994 1.00 1.00 C ATOM 358 CD ARG A 24 -10.617 -3.273 6.185 1.00 1.00 C ATOM 359 NE ARG A 24 -9.674 -4.359 5.758 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.413 -5.483 6.430 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.976 -5.740 7.602 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.569 -6.368 5.919 1.00 1.00 N ATOM 0 H ARG A 24 -9.745 -3.939 2.135 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.984 -1.948 1.908 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -12.483 -2.851 3.904 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.171 -4.004 3.765 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.726 -1.977 4.717 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.285 -1.429 5.299 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.243 -2.757 7.069 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.593 -3.684 6.445 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.187 -4.226 4.872 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -10.627 -5.071 8.013 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.758 -6.607 8.093 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -8.124 -6.188 5.019 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.364 -7.229 6.426 1.00 1.00 H new ATOM 376 N ALA A 25 -9.083 -1.523 1.327 1.00 1.00 N ATOM 377 CA ALA A 25 -7.886 -0.732 1.136 1.00 1.00 C ATOM 378 C ALA A 25 -8.073 0.755 0.925 1.00 1.00 C ATOM 379 O ALA A 25 -9.060 1.241 0.377 1.00 1.00 O ATOM 380 CB ALA A 25 -7.035 -1.318 0.000 1.00 1.00 C ATOM 0 H ALA A 25 -9.139 -2.301 0.670 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.376 -0.802 2.097 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.138 -0.713 -0.132 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.750 -2.340 0.249 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.612 -1.318 -0.925 1.00 1.00 H new ATOM 386 N GLY A 26 -7.077 1.530 1.386 1.00 1.00 N ATOM 387 CA GLY A 26 -7.222 2.958 1.577 1.00 1.00 C ATOM 388 C GLY A 26 -5.953 3.611 1.204 1.00 1.00 C ATOM 389 O GLY A 26 -5.054 2.989 0.662 1.00 1.00 O ATOM 0 H GLY A 26 -6.155 1.171 1.633 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.039 3.341 0.966 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.470 3.178 2.615 1.00 1.00 H new ATOM 393 N ALA A 27 -5.806 4.901 1.475 1.00 1.00 N ATOM 394 CA ALA A 27 -4.648 5.611 1.051 1.00 1.00 C ATOM 395 C ALA A 27 -4.574 6.898 1.795 1.00 1.00 C ATOM 396 O ALA A 27 -5.456 7.276 2.559 1.00 1.00 O ATOM 397 CB ALA A 27 -4.788 5.951 -0.421 1.00 1.00 C ATOM 0 H ALA A 27 -6.486 5.462 1.989 1.00 1.00 H new ATOM 0 HA ALA A 27 -3.762 5.001 1.229 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -3.905 6.495 -0.754 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -4.887 5.032 -0.999 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -5.673 6.570 -0.569 1.00 1.00 H new ATOM 403 N LYS A 28 -3.513 7.638 1.492 1.00 1.00 N ATOM 404 CA LYS A 28 -3.641 9.073 1.444 1.00 1.00 C ATOM 405 C LYS A 28 -2.670 9.581 0.433 1.00 1.00 C ATOM 406 O LYS A 28 -1.984 8.832 -0.246 1.00 1.00 O ATOM 407 CB LYS A 28 -3.654 9.860 2.799 1.00 1.00 C ATOM 408 CG LYS A 28 -2.319 10.108 3.521 1.00 1.00 C ATOM 409 CD LYS A 28 -1.525 8.815 3.669 1.00 1.00 C ATOM 410 CE LYS A 28 -0.514 8.820 4.816 1.00 1.00 C ATOM 411 NZ LYS A 28 -0.039 7.446 5.080 1.00 1.00 N ATOM 0 H LYS A 28 -2.584 7.273 1.283 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.665 9.286 1.136 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -4.115 10.830 2.613 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -4.307 9.323 3.487 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -1.731 10.837 2.964 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.509 10.536 4.505 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -2.222 7.991 3.819 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -0.996 8.619 2.736 1.00 1.00 H new ATOM 0 HE2 LYS A 28 0.330 9.463 4.565 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -0.973 9.233 5.714 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 0.922 7.481 5.475 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -0.676 6.983 5.759 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -0.029 6.906 4.192 1.00 1.00 H new ATOM 425 N CYS A 29 -2.653 10.893 0.321 1.00 1.00 N ATOM 426 CA CYS A 29 -1.875 11.648 -0.622 1.00 1.00 C ATOM 427 C CYS A 29 -0.858 12.489 0.108 1.00 1.00 C ATOM 428 O CYS A 29 -1.170 13.102 1.124 1.00 1.00 O ATOM 429 CB CYS A 29 -2.781 12.574 -1.466 1.00 1.00 C ATOM 430 SG CYS A 29 -1.925 13.193 -2.945 1.00 1.00 S ATOM 0 H CYS A 29 -3.218 11.490 0.925 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.370 10.945 -1.284 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.677 12.031 -1.766 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.108 13.416 -0.856 1.00 1.00 H new ATOM 435 N MET A 30 0.382 12.524 -0.370 1.00 1.00 N ATOM 436 CA MET A 30 1.395 13.447 0.062 1.00 1.00 C ATOM 437 C MET A 30 2.421 13.500 -1.046 1.00 1.00 C ATOM 438 O MET A 30 2.536 12.558 -1.826 1.00 1.00 O ATOM 439 CB MET A 30 1.987 12.967 1.404 1.00 1.00 C ATOM 440 CG MET A 30 2.974 13.910 2.116 1.00 1.00 C ATOM 441 SD MET A 30 4.710 13.665 1.636 1.00 1.00 S ATOM 442 CE MET A 30 5.359 14.938 2.755 1.00 1.00 C ATOM 0 H MET A 30 0.708 11.883 -1.093 1.00 1.00 H new ATOM 0 HA MET A 30 1.005 14.449 0.241 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.160 12.767 2.085 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.493 12.018 1.229 1.00 1.00 H new ATOM 0 HG2 MET A 30 2.692 14.941 1.904 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.882 13.769 3.193 1.00 1.00 H new ATOM 0 HE1 MET A 30 6.443 14.993 2.654 1.00 1.00 H new ATOM 0 HE2 MET A 30 4.921 15.903 2.501 1.00 1.00 H new ATOM 0 HE3 MET A 30 5.103 14.683 3.783 1.00 1.00 H new ATOM 452 N ASN A 31 3.133 14.626 -1.218 1.00 1.00 N ATOM 453 CA ASN A 31 4.066 14.894 -2.302 1.00 1.00 C ATOM 454 C ASN A 31 3.405 14.925 -3.679 1.00 1.00 C ATOM 455 O ASN A 31 4.037 14.782 -4.724 1.00 1.00 O ATOM 456 CB ASN A 31 5.404 14.090 -2.177 1.00 1.00 C ATOM 457 CG ASN A 31 5.438 12.679 -2.773 1.00 1.00 C ATOM 458 OD1 ASN A 31 5.283 11.644 -2.118 1.00 1.00 O ATOM 459 ND2 ASN A 31 5.694 12.599 -4.095 1.00 1.00 N ATOM 0 H ASN A 31 3.063 15.408 -0.566 1.00 1.00 H new ATOM 0 HA ASN A 31 4.400 15.925 -2.185 1.00 1.00 H new ATOM 0 HB2 ASN A 31 6.193 14.674 -2.650 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.654 14.015 -1.119 1.00 1.00 H new ATOM 0 HD21 ASN A 31 5.758 11.687 -4.548 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.823 13.450 -4.642 1.00 1.00 H new ATOM 466 N GLY A 32 2.074 15.099 -3.660 1.00 1.00 N ATOM 467 CA GLY A 32 1.195 15.011 -4.822 1.00 1.00 C ATOM 468 C GLY A 32 0.981 13.611 -5.348 1.00 1.00 C ATOM 469 O GLY A 32 0.475 13.432 -6.452 1.00 1.00 O ATOM 0 H GLY A 32 1.568 15.312 -2.800 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.227 15.438 -4.561 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.610 15.625 -5.621 1.00 1.00 H new ATOM 473 N LYS A 33 1.366 12.552 -4.600 1.00 1.00 N ATOM 474 CA LYS A 33 1.233 11.193 -5.064 1.00 1.00 C ATOM 475 C LYS A 33 0.820 10.297 -3.905 1.00 1.00 C ATOM 476 O LYS A 33 0.945 10.620 -2.722 1.00 1.00 O ATOM 477 CB LYS A 33 2.537 10.654 -5.726 1.00 1.00 C ATOM 478 CG LYS A 33 2.967 11.470 -6.963 1.00 1.00 C ATOM 479 CD LYS A 33 3.991 10.773 -7.874 1.00 1.00 C ATOM 480 CE LYS A 33 5.431 10.742 -7.349 1.00 1.00 C ATOM 481 NZ LYS A 33 6.279 9.956 -8.268 1.00 1.00 N ATOM 0 H LYS A 33 1.772 12.636 -3.668 1.00 1.00 H new ATOM 0 HA LYS A 33 0.463 11.184 -5.835 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.342 10.666 -4.992 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.387 9.614 -6.018 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.080 11.705 -7.551 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.387 12.418 -6.627 1.00 1.00 H new ATOM 0 HD2 LYS A 33 3.662 9.747 -8.042 1.00 1.00 H new ATOM 0 HD3 LYS A 33 3.987 11.272 -8.843 1.00 1.00 H new ATOM 0 HE2 LYS A 33 5.818 11.757 -7.260 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.455 10.303 -6.351 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.281 10.155 -8.071 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.094 8.942 -8.130 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.061 10.217 -9.251 1.00 1.00 H new ATOM 495 N CYS A 34 0.290 9.119 -4.221 1.00 1.00 N ATOM 496 CA CYS A 34 -0.363 8.252 -3.262 1.00 1.00 C ATOM 497 C CYS A 34 0.522 7.586 -2.221 1.00 1.00 C ATOM 498 O CYS A 34 1.746 7.513 -2.348 1.00 1.00 O ATOM 499 CB CYS A 34 -1.118 7.135 -4.015 1.00 1.00 C ATOM 500 SG CYS A 34 -2.535 6.449 -3.133 1.00 1.00 S ATOM 0 H CYS A 34 0.306 8.739 -5.168 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.014 8.926 -2.705 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.460 7.529 -4.972 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.419 6.328 -4.234 1.00 1.00 H new ATOM 505 N LYS A 35 -0.095 7.065 -1.149 1.00 1.00 N ATOM 506 CA LYS A 35 0.491 6.186 -0.179 1.00 1.00 C ATOM 507 C LYS A 35 -0.646 5.309 0.258 1.00 1.00 C ATOM 508 O LYS A 35 -1.405 5.658 1.159 1.00 1.00 O ATOM 509 CB LYS A 35 1.151 6.867 1.045 1.00 1.00 C ATOM 510 CG LYS A 35 2.481 7.576 0.737 1.00 1.00 C ATOM 511 CD LYS A 35 2.319 9.087 0.500 1.00 1.00 C ATOM 512 CE LYS A 35 3.537 9.736 -0.163 1.00 1.00 C ATOM 513 NZ LYS A 35 3.376 9.759 -1.628 1.00 1.00 N ATOM 0 H LYS A 35 -1.073 7.271 -0.943 1.00 1.00 H new ATOM 0 HA LYS A 35 1.327 5.657 -0.637 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.453 7.594 1.461 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.324 6.115 1.815 1.00 1.00 H new ATOM 0 HG2 LYS A 35 3.171 7.416 1.565 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.932 7.122 -0.146 1.00 1.00 H new ATOM 0 HD2 LYS A 35 1.442 9.257 -0.125 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.130 9.578 1.455 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.664 10.752 0.211 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.439 9.184 0.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 4.218 10.187 -2.063 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.260 8.787 -1.980 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.536 10.319 -1.876 1.00 1.00 H new ATOM 527 N CYS A 36 -0.803 4.188 -0.449 1.00 1.00 N ATOM 528 CA CYS A 36 -1.850 3.192 -0.298 1.00 1.00 C ATOM 529 C CYS A 36 -1.646 2.243 0.874 1.00 1.00 C ATOM 530 O CYS A 36 -0.529 1.800 1.144 1.00 1.00 O ATOM 531 CB CYS A 36 -1.982 2.388 -1.607 1.00 1.00 C ATOM 532 SG CYS A 36 -3.504 1.410 -1.770 1.00 1.00 S ATOM 0 H CYS A 36 -0.152 3.941 -1.194 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.767 3.740 -0.080 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.924 3.081 -2.447 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.128 1.716 -1.688 1.00 1.00 H new ATOM 537 N TYR A 37 -2.732 1.905 1.588 1.00 1.00 N ATOM 538 CA TYR A 37 -2.802 1.010 2.713 1.00 1.00 C ATOM 539 C TYR A 37 -3.506 -0.250 2.240 1.00 1.00 C ATOM 540 O TYR A 37 -4.719 -0.186 2.022 1.00 1.00 O ATOM 541 CB TYR A 37 -3.708 1.619 3.809 1.00 1.00 C ATOM 542 CG TYR A 37 -3.047 2.752 4.545 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.153 2.467 5.592 1.00 1.00 C ATOM 544 CD2 TYR A 37 -3.381 4.089 4.283 1.00 1.00 C ATOM 545 CE1 TYR A 37 -1.611 3.500 6.369 1.00 1.00 C ATOM 546 CE2 TYR A 37 -2.834 5.128 5.051 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.953 4.829 6.096 1.00 1.00 C ATOM 548 OH TYR A 37 -1.443 5.859 6.913 1.00 1.00 O ATOM 0 H TYR A 37 -3.648 2.292 1.360 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.800 0.824 3.098 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.632 1.977 3.354 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.984 0.841 4.521 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -1.881 1.443 5.800 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -4.067 4.321 3.481 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -0.931 3.271 7.176 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -3.092 6.155 4.836 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.569 5.593 7.268 1.00 1.00 H new ATOM 558 N PRO A 38 -2.858 -1.386 2.031 1.00 1.00 N ATOM 559 CA PRO A 38 -3.523 -2.595 1.558 1.00 1.00 C ATOM 560 C PRO A 38 -4.227 -3.342 2.681 1.00 1.00 C ATOM 561 O PRO A 38 -3.723 -4.342 3.182 1.00 1.00 O ATOM 562 CB PRO A 38 -2.343 -3.405 0.990 1.00 1.00 C ATOM 563 CG PRO A 38 -1.172 -3.053 1.911 1.00 1.00 C ATOM 564 CD PRO A 38 -1.421 -1.582 2.230 1.00 1.00 C ATOM 0 HA PRO A 38 -4.315 -2.399 0.835 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.552 -4.475 1.001 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.133 -3.132 -0.044 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.168 -3.667 2.812 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.211 -3.203 1.418 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.129 -1.346 3.253 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.840 -0.933 1.575 1.00 1.00 H new ATOM 572 N HIS A 39 -5.391 -2.850 3.118 1.00 1.00 N ATOM 573 CA HIS A 39 -6.144 -3.423 4.188 1.00 1.00 C ATOM 574 C HIS A 39 -7.285 -4.363 3.724 1.00 1.00 C ATOM 575 O HIS A 39 -7.160 -5.603 3.864 1.00 1.00 O ATOM 576 CB HIS A 39 -6.734 -2.218 4.934 1.00 1.00 C ATOM 577 CG HIS A 39 -5.715 -1.393 5.674 1.00 1.00 C ATOM 578 ND1 HIS A 39 -6.025 -0.203 6.297 1.00 1.00 N ATOM 579 CD2 HIS A 39 -4.394 -1.611 5.928 1.00 1.00 C ATOM 580 CE1 HIS A 39 -4.892 0.231 6.894 1.00 1.00 C ATOM 581 NE2 HIS A 39 -3.878 -0.575 6.692 1.00 1.00 N ATOM 582 OXT HIS A 39 -8.377 -3.872 3.339 1.00 1.00 O ATOM 0 H HIS A 39 -5.828 -2.022 2.714 1.00 1.00 H new ATOM 0 HA HIS A 39 -5.499 -4.053 4.800 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -7.252 -1.580 4.218 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -7.482 -2.574 5.643 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -3.831 -2.466 5.584 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -4.829 1.141 7.473 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -2.920 -0.464 7.024 1.00 1.00 H new TER 590 HIS A 39