USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= -0.0193 K(o=-0.019,f=-1.8) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -140:sc= -1.64 (180deg=-3.18!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.267 K(o=0.27,f=-4.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0455 (180deg=-0.37) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 179:sc= -0.0501 (180deg=-0.054) USER MOD Single : A 30 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.022) USER MOD Single : A 32 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00985) USER MOD Single : A 34 HIS : no HD1:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.547 -7.354 1.958 1.00 0.00 N ATOM 11 CA VAL A 2 3.659 -7.733 0.860 1.00 0.00 C ATOM 12 C VAL A 2 3.937 -6.747 -0.253 1.00 0.00 C ATOM 13 O VAL A 2 3.279 -5.721 -0.324 1.00 0.00 O ATOM 14 CB VAL A 2 2.188 -7.756 1.375 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.168 -7.927 0.215 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.008 -8.909 2.402 1.00 0.00 C ATOM 0 HA VAL A 2 3.830 -8.737 0.473 1.00 0.00 H new ATOM 0 HB VAL A 2 1.991 -6.796 1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.156 -7.938 0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.270 -7.098 -0.485 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.361 -8.866 -0.304 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.978 -8.921 2.759 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.237 -9.861 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.682 -8.754 3.244 1.00 0.00 H new ATOM 26 N ILE A 3 4.929 -7.049 -1.128 1.00 0.00 N ATOM 27 CA ILE A 3 5.195 -6.170 -2.265 1.00 0.00 C ATOM 28 C ILE A 3 4.086 -6.410 -3.249 1.00 0.00 C ATOM 29 O ILE A 3 3.702 -7.560 -3.415 1.00 0.00 O ATOM 30 CB ILE A 3 6.572 -6.428 -2.957 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.745 -6.186 -1.956 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.719 -5.546 -4.233 1.00 0.00 C ATOM 33 CD1 ILE A 3 9.117 -6.710 -2.460 1.00 0.00 C ATOM 0 H ILE A 3 5.533 -7.869 -1.063 1.00 0.00 H new ATOM 0 HA ILE A 3 5.238 -5.141 -1.909 1.00 0.00 H new ATOM 0 HB ILE A 3 6.614 -7.471 -3.269 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.826 -5.117 -1.757 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.508 -6.670 -1.009 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.684 -5.740 -4.700 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.921 -5.786 -4.935 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.655 -4.493 -3.957 1.00 0.00 H new ATOM 0 HD11 ILE A 3 9.882 -6.506 -1.711 1.00 0.00 H new ATOM 0 HD12 ILE A 3 9.055 -7.785 -2.632 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.378 -6.208 -3.392 1.00 0.00 H new ATOM 45 N ILE A 4 3.575 -5.339 -3.918 1.00 0.00 N ATOM 46 CA ILE A 4 2.533 -5.526 -4.933 1.00 0.00 C ATOM 47 C ILE A 4 2.802 -4.544 -6.076 1.00 0.00 C ATOM 48 O ILE A 4 2.790 -3.339 -5.866 1.00 0.00 O ATOM 49 CB ILE A 4 1.097 -5.458 -4.320 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.995 -4.319 -3.266 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.640 -6.839 -3.731 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.462 -3.915 -2.904 1.00 0.00 C ATOM 0 H ILE A 4 3.865 -4.372 -3.771 1.00 0.00 H new ATOM 0 HA ILE A 4 2.573 -6.532 -5.351 1.00 0.00 H new ATOM 0 HB ILE A 4 0.407 -5.224 -5.131 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.510 -4.632 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 4 1.520 -3.442 -3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.363 -6.743 -3.316 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.636 -7.589 -4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.330 -7.145 -2.945 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.445 -3.115 -2.163 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -0.977 -3.568 -3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -0.988 -4.778 -2.494 1.00 0.00 H new ATOM 64 N ASN A 5 3.069 -5.058 -7.301 1.00 0.00 N ATOM 65 CA ASN A 5 3.490 -4.209 -8.414 1.00 0.00 C ATOM 66 C ASN A 5 2.256 -3.725 -9.128 1.00 0.00 C ATOM 67 O ASN A 5 1.804 -4.392 -10.045 1.00 0.00 O ATOM 68 CB ASN A 5 4.451 -4.926 -9.401 1.00 0.00 C ATOM 69 CG ASN A 5 5.763 -5.324 -8.770 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.948 -5.138 -7.577 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.701 -5.879 -9.569 1.00 0.00 N ATOM 0 H ASN A 5 2.998 -6.049 -7.531 1.00 0.00 H new ATOM 0 HA ASN A 5 4.058 -3.371 -8.009 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.960 -5.816 -9.794 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.647 -4.269 -10.249 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.601 -6.159 -9.180 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.509 -6.018 -10.561 1.00 0.00 H new ATOM 78 N VAL A 6 1.718 -2.564 -8.690 1.00 0.00 N ATOM 79 CA VAL A 6 0.526 -1.999 -9.301 1.00 0.00 C ATOM 80 C VAL A 6 0.783 -0.533 -9.561 1.00 0.00 C ATOM 81 O VAL A 6 1.423 0.089 -8.731 1.00 0.00 O ATOM 82 CB VAL A 6 -0.676 -2.183 -8.333 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.970 -1.553 -8.916 1.00 0.00 C ATOM 84 CG2 VAL A 6 -0.894 -3.689 -8.017 1.00 0.00 C ATOM 0 H VAL A 6 2.098 -2.014 -7.920 1.00 0.00 H new ATOM 0 HA VAL A 6 0.292 -2.499 -10.241 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.442 -1.663 -7.404 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.793 -1.698 -8.216 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.815 -0.486 -9.077 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.212 -2.032 -9.865 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.739 -3.800 -7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.098 -4.229 -8.942 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.003 -4.096 -7.550 1.00 0.00 H new ATOM 94 N LYS A 7 0.304 0.040 -10.691 1.00 0.00 N ATOM 95 CA LYS A 7 0.596 1.443 -10.978 1.00 0.00 C ATOM 96 C LYS A 7 -0.096 2.282 -9.921 1.00 0.00 C ATOM 97 O LYS A 7 -1.241 2.638 -10.145 1.00 0.00 O ATOM 98 CB LYS A 7 0.121 1.827 -12.413 1.00 0.00 C ATOM 99 CG LYS A 7 0.497 3.285 -12.811 1.00 0.00 C ATOM 100 CD LYS A 7 1.792 3.398 -13.667 1.00 0.00 C ATOM 101 CE LYS A 7 3.068 2.860 -12.969 1.00 0.00 C ATOM 102 NZ LYS A 7 4.266 3.191 -13.766 1.00 0.00 N ATOM 0 H LYS A 7 -0.266 -0.437 -11.390 1.00 0.00 H new ATOM 0 HA LYS A 7 1.671 1.623 -10.948 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.561 1.136 -13.132 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.961 1.707 -12.476 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.332 3.723 -13.367 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.621 3.877 -11.904 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.645 2.854 -14.600 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.950 4.444 -13.930 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.155 3.292 -11.972 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.994 1.780 -12.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.114 2.825 -13.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.187 2.758 -14.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.343 4.223 -13.865 1.00 0.00 H new ATOM 116 N CYS A 8 0.554 2.620 -8.781 1.00 0.00 N ATOM 117 CA CYS A 8 -0.107 3.490 -7.810 1.00 0.00 C ATOM 118 C CYS A 8 0.094 4.895 -8.288 1.00 0.00 C ATOM 119 O CYS A 8 1.000 5.114 -9.079 1.00 0.00 O ATOM 120 CB CYS A 8 0.455 3.497 -6.360 1.00 0.00 C ATOM 121 SG CYS A 8 2.001 4.448 -6.123 1.00 0.00 S ATOM 0 H CYS A 8 1.494 2.314 -8.528 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.129 3.115 -7.755 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.307 3.903 -5.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.631 2.467 -6.052 1.00 0.00 H new ATOM 126 N LYS A 9 -0.709 5.843 -7.754 1.00 0.00 N ATOM 127 CA LYS A 9 -0.395 7.258 -7.903 1.00 0.00 C ATOM 128 C LYS A 9 -0.217 7.897 -6.546 1.00 0.00 C ATOM 129 O LYS A 9 0.728 8.660 -6.382 1.00 0.00 O ATOM 130 CB LYS A 9 -1.520 7.913 -8.741 1.00 0.00 C ATOM 131 CG LYS A 9 -1.210 9.367 -9.199 1.00 0.00 C ATOM 132 CD LYS A 9 0.005 9.539 -10.161 1.00 0.00 C ATOM 133 CE LYS A 9 -0.085 8.679 -11.453 1.00 0.00 C ATOM 134 NZ LYS A 9 0.194 7.250 -11.196 1.00 0.00 N ATOM 0 H LYS A 9 -1.561 5.647 -7.228 1.00 0.00 H new ATOM 0 HA LYS A 9 0.549 7.401 -8.429 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.706 7.299 -9.622 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.439 7.917 -8.155 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.096 9.768 -9.691 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.034 9.976 -8.312 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.088 10.589 -10.441 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.918 9.279 -9.626 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.080 8.781 -11.886 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.623 9.059 -12.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.767 6.863 -11.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.714 7.153 -10.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.703 6.727 -11.134 1.00 0.00 H new ATOM 148 N ILE A 10 -1.114 7.606 -5.558 1.00 0.00 N ATOM 149 CA ILE A 10 -1.016 8.178 -4.214 1.00 0.00 C ATOM 150 C ILE A 10 -0.951 7.110 -3.110 1.00 0.00 C ATOM 151 O ILE A 10 -1.586 6.059 -3.147 1.00 0.00 O ATOM 152 CB ILE A 10 -2.146 9.250 -4.017 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.534 8.724 -4.496 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.779 10.581 -4.758 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.757 9.512 -3.953 1.00 0.00 C ATOM 0 H ILE A 10 -1.907 6.977 -5.685 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.061 8.695 -4.118 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.222 9.451 -2.948 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.559 8.749 -5.585 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.632 7.680 -4.199 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.574 11.311 -4.610 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.845 10.975 -4.357 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.662 10.384 -5.824 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.675 9.071 -4.341 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.765 9.466 -2.864 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.690 10.552 -4.272 1.00 0.00 H new ATOM 167 N SER A 11 -0.139 7.372 -2.060 1.00 0.00 N ATOM 168 CA SER A 11 0.008 6.403 -0.971 1.00 0.00 C ATOM 169 C SER A 11 -1.319 6.189 -0.288 1.00 0.00 C ATOM 170 O SER A 11 -1.533 5.095 0.212 1.00 0.00 O ATOM 171 CB SER A 11 1.062 6.851 0.074 1.00 0.00 C ATOM 172 OG SER A 11 2.311 7.066 -0.605 1.00 0.00 O ATOM 0 H SER A 11 0.408 8.226 -1.952 1.00 0.00 H new ATOM 0 HA SER A 11 0.355 5.470 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.738 7.765 0.571 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.176 6.091 0.847 1.00 0.00 H new ATOM 0 HG SER A 11 2.990 7.352 0.041 1.00 0.00 H new ATOM 178 N ARG A 12 -2.237 7.179 -0.260 1.00 0.00 N ATOM 179 CA ARG A 12 -3.554 6.948 0.345 1.00 0.00 C ATOM 180 C ARG A 12 -4.284 5.873 -0.443 1.00 0.00 C ATOM 181 O ARG A 12 -4.920 5.040 0.180 1.00 0.00 O ATOM 182 CB ARG A 12 -4.334 8.299 0.369 1.00 0.00 C ATOM 183 CG ARG A 12 -5.480 8.423 1.415 1.00 0.00 C ATOM 184 CD ARG A 12 -6.639 7.410 1.218 1.00 0.00 C ATOM 185 NE ARG A 12 -6.520 6.313 2.178 1.00 0.00 N ATOM 186 CZ ARG A 12 -6.871 6.412 3.440 1.00 0.00 C ATOM 187 NH1 ARG A 12 -7.291 7.511 4.021 1.00 0.00 N ATOM 188 NH2 ARG A 12 -6.785 5.311 4.138 1.00 0.00 N ATOM 0 H ARG A 12 -2.093 8.115 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.461 6.594 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.619 9.102 0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.757 8.466 -0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.061 8.288 2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.886 9.434 1.373 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.597 7.913 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.619 7.017 0.201 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.144 5.423 1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.364 8.375 3.485 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.544 7.501 5.009 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.462 4.451 3.696 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.041 5.312 5.125 1.00 0.00 H new ATOM 202 N GLN A 13 -4.221 5.835 -1.794 1.00 0.00 N ATOM 203 CA GLN A 13 -4.994 4.831 -2.536 1.00 0.00 C ATOM 204 C GLN A 13 -4.387 3.450 -2.420 1.00 0.00 C ATOM 205 O GLN A 13 -5.133 2.507 -2.634 1.00 0.00 O ATOM 206 CB GLN A 13 -5.266 5.118 -4.045 1.00 0.00 C ATOM 207 CG GLN A 13 -4.117 4.656 -4.991 1.00 0.00 C ATOM 208 CD GLN A 13 -4.351 5.118 -6.408 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.628 5.995 -6.857 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.340 4.556 -7.132 1.00 0.00 N ATOM 0 H GLN A 13 -3.663 6.466 -2.369 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.963 4.889 -2.040 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.189 4.619 -4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.426 6.188 -4.179 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.167 5.050 -4.631 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.041 3.569 -4.969 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.922 3.826 -6.721 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.506 4.861 -8.091 1.00 0.00 H new ATOM 219 N CYS A 14 -3.081 3.293 -2.111 1.00 0.00 N ATOM 220 CA CYS A 14 -2.605 1.953 -1.732 1.00 0.00 C ATOM 221 C CYS A 14 -3.015 1.597 -0.311 1.00 0.00 C ATOM 222 O CYS A 14 -3.139 0.423 0.016 1.00 0.00 O ATOM 223 CB CYS A 14 -1.067 1.816 -1.733 1.00 0.00 C ATOM 224 SG CYS A 14 -0.260 2.239 -3.303 1.00 0.00 S ATOM 0 H CYS A 14 -2.377 4.031 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.052 1.301 -2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.660 2.455 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.809 0.789 -1.474 1.00 0.00 H new ATOM 229 N LEU A 15 -3.194 2.610 0.578 1.00 0.00 N ATOM 230 CA LEU A 15 -3.562 2.363 1.961 1.00 0.00 C ATOM 231 C LEU A 15 -4.960 1.775 2.005 1.00 0.00 C ATOM 232 O LEU A 15 -5.128 0.880 2.820 1.00 0.00 O ATOM 233 CB LEU A 15 -3.353 3.658 2.801 1.00 0.00 C ATOM 234 CG LEU A 15 -3.966 3.648 4.224 1.00 0.00 C ATOM 235 CD1 LEU A 15 -3.407 2.513 5.125 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.731 5.024 4.909 1.00 0.00 C ATOM 0 H LEU A 15 -3.085 3.597 0.343 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.915 1.619 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.282 3.842 2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.776 4.498 2.250 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.033 3.459 4.104 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.878 2.563 6.107 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.622 1.547 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.329 2.632 5.233 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.164 5.011 5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.661 5.217 4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.203 5.809 4.319 1.00 0.00 H new ATOM 248 N GLU A 16 -5.980 2.174 1.201 1.00 0.00 N ATOM 249 CA GLU A 16 -7.271 1.461 1.286 1.00 0.00 C ATOM 250 C GLU A 16 -7.089 -0.056 1.293 1.00 0.00 C ATOM 251 O GLU A 16 -7.374 -0.639 2.328 1.00 0.00 O ATOM 252 CB GLU A 16 -8.402 1.834 0.274 1.00 0.00 C ATOM 253 CG GLU A 16 -9.249 3.085 0.660 1.00 0.00 C ATOM 254 CD GLU A 16 -8.445 4.340 0.871 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.408 4.514 0.182 1.00 0.00 O ATOM 256 OE2 GLU A 16 -8.858 5.171 1.729 1.00 0.00 O ATOM 0 H GLU A 16 -5.938 2.938 0.527 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.639 1.832 2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.951 2.007 -0.703 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.071 0.980 0.170 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.984 3.267 -0.124 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.803 2.866 1.572 1.00 0.00 H new ATOM 263 N PRO A 17 -6.647 -0.781 0.237 1.00 0.00 N ATOM 264 CA PRO A 17 -6.622 -2.239 0.313 1.00 0.00 C ATOM 265 C PRO A 17 -5.625 -2.749 1.329 1.00 0.00 C ATOM 266 O PRO A 17 -5.872 -3.814 1.875 1.00 0.00 O ATOM 267 CB PRO A 17 -6.245 -2.602 -1.146 1.00 0.00 C ATOM 268 CG PRO A 17 -5.461 -1.367 -1.648 1.00 0.00 C ATOM 269 CD PRO A 17 -6.231 -0.180 -1.019 1.00 0.00 C ATOM 0 HA PRO A 17 -7.555 -2.689 0.652 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.636 -3.505 -1.188 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.131 -2.786 -1.753 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.421 -1.390 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.453 -1.310 -2.736 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.598 0.695 -0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.077 0.137 -1.629 1.00 0.00 H new ATOM 277 N CYS A 18 -4.511 -2.036 1.623 1.00 0.00 N ATOM 278 CA CYS A 18 -3.584 -2.550 2.631 1.00 0.00 C ATOM 279 C CYS A 18 -4.338 -2.711 3.939 1.00 0.00 C ATOM 280 O CYS A 18 -4.280 -3.756 4.575 1.00 0.00 O ATOM 281 CB CYS A 18 -2.356 -1.618 2.850 1.00 0.00 C ATOM 282 SG CYS A 18 -1.315 -1.328 1.378 1.00 0.00 S ATOM 0 H CYS A 18 -4.250 -1.148 1.195 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.197 -3.505 2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.713 -0.655 3.216 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.733 -2.046 3.635 1.00 0.00 H new ATOM 287 N LYS A 19 -5.066 -1.663 4.381 1.00 0.00 N ATOM 288 CA LYS A 19 -5.819 -1.758 5.629 1.00 0.00 C ATOM 289 C LYS A 19 -6.856 -2.851 5.499 1.00 0.00 C ATOM 290 O LYS A 19 -6.997 -3.655 6.408 1.00 0.00 O ATOM 291 CB LYS A 19 -6.533 -0.413 5.951 1.00 0.00 C ATOM 292 CG LYS A 19 -7.273 -0.452 7.317 1.00 0.00 C ATOM 293 CD LYS A 19 -8.034 0.876 7.586 1.00 0.00 C ATOM 294 CE LYS A 19 -8.632 0.950 9.018 1.00 0.00 C ATOM 295 NZ LYS A 19 -9.615 -0.125 9.271 1.00 0.00 N ATOM 0 H LYS A 19 -5.142 -0.767 3.899 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.125 -1.986 6.438 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.799 0.393 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.247 -0.184 5.160 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.976 -1.285 7.328 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.555 -0.630 8.117 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.354 1.715 7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.837 0.983 6.856 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.827 0.883 9.750 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.111 1.919 9.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.987 -0.035 10.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.398 -0.047 8.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.153 -1.050 9.162 1.00 0.00 H new ATOM 309 N LYS A 20 -7.597 -2.869 4.368 1.00 0.00 N ATOM 310 CA LYS A 20 -8.729 -3.785 4.229 1.00 0.00 C ATOM 311 C LYS A 20 -8.301 -5.209 4.505 1.00 0.00 C ATOM 312 O LYS A 20 -8.990 -5.901 5.238 1.00 0.00 O ATOM 313 CB LYS A 20 -9.360 -3.684 2.810 1.00 0.00 C ATOM 314 CG LYS A 20 -10.788 -4.289 2.730 1.00 0.00 C ATOM 315 CD LYS A 20 -11.358 -4.153 1.290 1.00 0.00 C ATOM 316 CE LYS A 20 -12.857 -4.549 1.223 1.00 0.00 C ATOM 317 NZ LYS A 20 -13.674 -3.648 2.063 1.00 0.00 N ATOM 0 H LYS A 20 -7.429 -2.270 3.560 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.482 -3.495 4.962 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.399 -2.637 2.511 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.715 -4.196 2.096 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.761 -5.340 3.019 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.444 -3.781 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.238 -3.125 0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.785 -4.784 0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.204 -4.506 0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.981 -5.579 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.672 -3.720 1.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.576 -3.921 3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.349 -2.668 1.939 1.00 0.00 H new ATOM 331 N ALA A 21 -7.164 -5.664 3.928 1.00 0.00 N ATOM 332 CA ALA A 21 -6.726 -7.039 4.166 1.00 0.00 C ATOM 333 C ALA A 21 -6.375 -7.209 5.629 1.00 0.00 C ATOM 334 O ALA A 21 -6.968 -8.051 6.285 1.00 0.00 O ATOM 335 CB ALA A 21 -5.523 -7.426 3.263 1.00 0.00 C ATOM 0 H ALA A 21 -6.560 -5.114 3.318 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.546 -7.710 3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.228 -8.455 3.471 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.810 -7.335 2.215 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.685 -6.760 3.468 1.00 0.00 H new ATOM 341 N GLY A 22 -5.417 -6.409 6.153 1.00 0.00 N ATOM 342 CA GLY A 22 -5.060 -6.494 7.574 1.00 0.00 C ATOM 343 C GLY A 22 -3.662 -5.980 7.851 1.00 0.00 C ATOM 344 O GLY A 22 -2.859 -6.676 8.458 1.00 0.00 O ATOM 0 H GLY A 22 -4.892 -5.715 5.621 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.778 -5.921 8.161 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.135 -7.530 7.903 1.00 0.00 H new ATOM 348 N MET A 23 -3.361 -4.744 7.388 1.00 0.00 N ATOM 349 CA MET A 23 -2.008 -4.208 7.485 1.00 0.00 C ATOM 350 C MET A 23 -1.954 -3.125 8.523 1.00 0.00 C ATOM 351 O MET A 23 -2.949 -2.441 8.699 1.00 0.00 O ATOM 352 CB MET A 23 -1.564 -3.591 6.137 1.00 0.00 C ATOM 353 CG MET A 23 -1.330 -4.654 5.025 1.00 0.00 C ATOM 354 SD MET A 23 -2.151 -6.266 5.231 1.00 0.00 S ATOM 355 CE MET A 23 -1.570 -7.083 3.713 1.00 0.00 C ATOM 0 H MET A 23 -4.036 -4.116 6.951 1.00 0.00 H new ATOM 0 HA MET A 23 -1.346 -5.031 7.754 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.322 -2.884 5.801 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.645 -3.025 6.289 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.655 -4.228 4.076 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.257 -4.829 4.945 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.976 -8.093 3.665 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.904 -6.516 2.844 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.481 -7.129 3.719 1.00 0.00 H new ATOM 365 N ARG A 24 -0.791 -2.954 9.189 1.00 0.00 N ATOM 366 CA ARG A 24 -0.646 -1.839 10.106 1.00 0.00 C ATOM 367 C ARG A 24 -0.179 -0.645 9.303 1.00 0.00 C ATOM 368 O ARG A 24 -0.544 0.440 9.730 1.00 0.00 O ATOM 369 CB ARG A 24 0.329 -2.189 11.257 1.00 0.00 C ATOM 370 CG ARG A 24 0.325 -1.132 12.392 1.00 0.00 C ATOM 371 CD ARG A 24 1.281 -1.545 13.545 1.00 0.00 C ATOM 372 NE ARG A 24 1.275 -0.574 14.640 1.00 0.00 N ATOM 373 CZ ARG A 24 2.011 -0.700 15.718 1.00 0.00 C ATOM 374 NH1 ARG A 24 2.837 -1.695 15.941 1.00 0.00 N ATOM 375 NH2 ARG A 24 1.883 0.251 16.606 1.00 0.00 N ATOM 0 H ARG A 24 0.026 -3.559 9.104 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.598 -1.606 10.582 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.061 -3.161 11.671 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.338 -2.281 10.856 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.629 -0.164 11.993 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.687 -1.014 12.779 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.987 -2.523 13.927 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.294 -1.646 13.156 1.00 0.00 H new ATOM 0 HE ARG A 24 0.668 0.242 14.561 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.938 -2.438 15.250 1.00 0.00 H new ATOM 0 HH12 ARG A 24 3.378 -1.725 16.805 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.241 1.025 16.435 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.425 0.219 17.470 1.00 0.00 H new ATOM 389 N PHE A 25 0.585 -0.785 8.175 1.00 0.00 N ATOM 390 CA PHE A 25 1.008 0.413 7.436 1.00 0.00 C ATOM 391 C PHE A 25 0.729 0.319 5.946 1.00 0.00 C ATOM 392 O PHE A 25 0.628 -0.787 5.434 1.00 0.00 O ATOM 393 CB PHE A 25 2.517 0.723 7.645 1.00 0.00 C ATOM 394 CG PHE A 25 3.015 0.347 9.051 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.534 1.017 10.183 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.969 -0.662 9.223 1.00 0.00 C ATOM 397 CE1 PHE A 25 3.024 0.697 11.452 1.00 0.00 C ATOM 398 CE2 PHE A 25 4.484 -0.963 10.487 1.00 0.00 C ATOM 399 CZ PHE A 25 4.031 -0.261 11.604 1.00 0.00 C ATOM 0 H PHE A 25 0.899 -1.674 7.786 1.00 0.00 H new ATOM 0 HA PHE A 25 0.410 1.225 7.848 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.101 0.181 6.901 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.692 1.785 7.475 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.781 1.784 10.075 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.314 -1.218 8.364 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.622 1.194 12.322 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.230 -1.736 10.598 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.455 -0.456 12.578 1.00 0.00 H new ATOM 409 N GLY A 26 0.624 1.485 5.252 1.00 0.00 N ATOM 410 CA GLY A 26 0.362 1.520 3.811 1.00 0.00 C ATOM 411 C GLY A 26 1.272 2.543 3.165 1.00 0.00 C ATOM 412 O GLY A 26 1.156 3.704 3.528 1.00 0.00 O ATOM 0 H GLY A 26 0.719 2.406 5.680 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.533 0.536 3.374 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.681 1.775 3.625 1.00 0.00 H new ATOM 416 N LYS A 27 2.176 2.150 2.232 1.00 0.00 N ATOM 417 CA LYS A 27 3.168 3.086 1.687 1.00 0.00 C ATOM 418 C LYS A 27 3.254 2.907 0.185 1.00 0.00 C ATOM 419 O LYS A 27 3.105 1.763 -0.215 1.00 0.00 O ATOM 420 CB LYS A 27 4.510 2.687 2.380 1.00 0.00 C ATOM 421 CG LYS A 27 5.778 3.496 1.974 1.00 0.00 C ATOM 422 CD LYS A 27 6.059 4.767 2.833 1.00 0.00 C ATOM 423 CE LYS A 27 5.071 5.937 2.589 1.00 0.00 C ATOM 424 NZ LYS A 27 5.572 7.178 3.214 1.00 0.00 N ATOM 0 H LYS A 27 2.232 1.205 1.852 1.00 0.00 H new ATOM 0 HA LYS A 27 2.919 4.131 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.377 2.782 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.699 1.633 2.174 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.644 2.837 2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.679 3.797 0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.025 4.493 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.072 5.114 2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.938 6.091 1.518 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.093 5.686 2.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.898 7.951 3.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.676 7.033 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.495 7.425 2.804 1.00 0.00 H new ATOM 438 N CYS A 28 3.491 3.946 -0.664 1.00 0.00 N ATOM 439 CA CYS A 28 3.790 3.705 -2.088 1.00 0.00 C ATOM 440 C CYS A 28 5.109 4.364 -2.436 1.00 0.00 C ATOM 441 O CYS A 28 5.459 5.328 -1.775 1.00 0.00 O ATOM 442 CB CYS A 28 2.721 4.231 -3.097 1.00 0.00 C ATOM 443 SG CYS A 28 2.996 3.393 -4.706 1.00 0.00 S ATOM 0 H CYS A 28 3.480 4.928 -0.389 1.00 0.00 H new ATOM 0 HA CYS A 28 3.809 2.620 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.716 4.026 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.805 5.312 -3.211 1.00 0.00 H new ATOM 448 N MET A 29 5.828 3.870 -3.473 1.00 0.00 N ATOM 449 CA MET A 29 6.916 4.625 -4.096 1.00 0.00 C ATOM 450 C MET A 29 6.400 4.899 -5.492 1.00 0.00 C ATOM 451 O MET A 29 5.883 3.952 -6.059 1.00 0.00 O ATOM 452 CB MET A 29 8.228 3.801 -4.180 1.00 0.00 C ATOM 453 CG MET A 29 9.103 3.921 -2.905 1.00 0.00 C ATOM 454 SD MET A 29 8.103 3.643 -1.405 1.00 0.00 S ATOM 455 CE MET A 29 8.256 5.274 -0.605 1.00 0.00 C ATOM 0 H MET A 29 5.666 2.952 -3.887 1.00 0.00 H new ATOM 0 HA MET A 29 7.163 5.521 -3.526 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.982 2.752 -4.347 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.805 4.134 -5.042 1.00 0.00 H new ATOM 0 HG2 MET A 29 9.915 3.195 -2.946 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.561 4.909 -2.864 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.684 5.279 0.323 1.00 0.00 H new ATOM 0 HE2 MET A 29 9.305 5.475 -0.386 1.00 0.00 H new ATOM 0 HE3 MET A 29 7.871 6.044 -1.273 1.00 0.00 H new ATOM 465 N ASN A 30 6.515 6.143 -6.028 1.00 0.00 N ATOM 466 CA ASN A 30 5.860 6.479 -7.292 1.00 0.00 C ATOM 467 C ASN A 30 6.116 5.384 -8.302 1.00 0.00 C ATOM 468 O ASN A 30 7.146 5.410 -8.957 1.00 0.00 O ATOM 469 CB ASN A 30 6.319 7.859 -7.834 1.00 0.00 C ATOM 470 CG ASN A 30 5.566 8.204 -9.098 1.00 0.00 C ATOM 471 OD1 ASN A 30 4.589 8.933 -9.022 1.00 0.00 O ATOM 472 ND2 ASN A 30 5.986 7.693 -10.277 1.00 0.00 N ATOM 0 H ASN A 30 7.046 6.905 -5.606 1.00 0.00 H new ATOM 0 HA ASN A 30 4.788 6.555 -7.112 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.149 8.628 -7.080 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.390 7.840 -8.035 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.483 7.913 -11.137 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.806 7.087 -10.307 1.00 0.00 H new ATOM 479 N GLY A 31 5.192 4.402 -8.416 1.00 0.00 N ATOM 480 CA GLY A 31 5.442 3.246 -9.263 1.00 0.00 C ATOM 481 C GLY A 31 4.686 2.063 -8.706 1.00 0.00 C ATOM 482 O GLY A 31 3.678 1.704 -9.296 1.00 0.00 O ATOM 0 H GLY A 31 4.291 4.398 -7.938 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.123 3.451 -10.285 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.509 3.029 -9.300 1.00 0.00 H new ATOM 486 N LYS A 32 5.133 1.471 -7.568 1.00 0.00 N ATOM 487 CA LYS A 32 4.513 0.242 -7.065 1.00 0.00 C ATOM 488 C LYS A 32 3.982 0.406 -5.663 1.00 0.00 C ATOM 489 O LYS A 32 4.581 1.163 -4.917 1.00 0.00 O ATOM 490 CB LYS A 32 5.519 -0.939 -7.079 1.00 0.00 C ATOM 491 CG LYS A 32 5.900 -1.364 -8.529 1.00 0.00 C ATOM 492 CD LYS A 32 7.114 -0.578 -9.095 1.00 0.00 C ATOM 493 CE LYS A 32 7.473 -1.007 -10.545 1.00 0.00 C ATOM 494 NZ LYS A 32 7.926 -2.410 -10.639 1.00 0.00 N ATOM 0 H LYS A 32 5.904 1.824 -7.001 1.00 0.00 H new ATOM 0 HA LYS A 32 3.680 0.026 -7.734 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.420 -0.654 -6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.086 -1.790 -6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.127 -2.430 -8.541 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.041 -1.214 -9.183 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.892 0.489 -9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.978 -0.734 -8.448 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.601 -0.869 -11.185 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.256 -0.352 -10.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.199 -2.622 -11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.744 -2.553 -10.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.154 -3.044 -10.350 1.00 0.00 H new ATOM 508 N CYS A 33 2.882 -0.305 -5.300 1.00 0.00 N ATOM 509 CA CYS A 33 2.331 -0.182 -3.958 1.00 0.00 C ATOM 510 C CYS A 33 3.140 -1.113 -3.082 1.00 0.00 C ATOM 511 O CYS A 33 3.642 -2.120 -3.560 1.00 0.00 O ATOM 512 CB CYS A 33 0.828 -0.573 -3.816 1.00 0.00 C ATOM 513 SG CYS A 33 -0.434 0.578 -4.457 1.00 0.00 S ATOM 0 H CYS A 33 2.382 -0.949 -5.913 1.00 0.00 H new ATOM 0 HA CYS A 33 2.387 0.870 -3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.686 -1.532 -4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.625 -0.731 -2.757 1.00 0.00 H new ATOM 518 N HIS A 34 3.250 -0.771 -1.781 1.00 0.00 N ATOM 519 CA HIS A 34 3.908 -1.636 -0.805 1.00 0.00 C ATOM 520 C HIS A 34 2.940 -1.737 0.351 1.00 0.00 C ATOM 521 O HIS A 34 2.683 -0.712 0.961 1.00 0.00 O ATOM 522 CB HIS A 34 5.249 -0.988 -0.373 1.00 0.00 C ATOM 523 CG HIS A 34 6.209 -1.103 -1.528 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.048 -2.103 -1.667 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.344 -0.239 -2.553 1.00 0.00 C ATOM 526 CE1 HIS A 34 7.740 -1.942 -2.750 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.382 -0.880 -3.314 1.00 0.00 N ATOM 0 H HIS A 34 2.889 0.100 -1.392 1.00 0.00 H new ATOM 0 HA HIS A 34 4.145 -2.624 -1.198 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.099 0.057 -0.104 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.649 -1.490 0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.817 0.683 -2.749 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.504 -2.615 -3.110 1.00 0.00 H new ATOM 0 HE2 HIS A 34 7.771 -0.523 -4.187 1.00 0.00 H new ATOM 535 N CYS A 35 2.390 -2.937 0.653 1.00 0.00 N ATOM 536 CA CYS A 35 1.522 -3.090 1.814 1.00 0.00 C ATOM 537 C CYS A 35 2.361 -3.755 2.878 1.00 0.00 C ATOM 538 O CYS A 35 3.133 -4.622 2.498 1.00 0.00 O ATOM 539 CB CYS A 35 0.279 -3.960 1.507 1.00 0.00 C ATOM 540 SG CYS A 35 -1.041 -3.159 0.532 1.00 0.00 S ATOM 0 H CYS A 35 2.536 -3.790 0.113 1.00 0.00 H new ATOM 0 HA CYS A 35 1.144 -2.117 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.608 -4.851 0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.148 -4.295 2.453 1.00 0.00 H new ATOM 545 N THR A 36 2.242 -3.374 4.177 1.00 0.00 N ATOM 546 CA THR A 36 3.128 -3.934 5.197 1.00 0.00 C ATOM 547 C THR A 36 2.266 -4.559 6.277 1.00 0.00 C ATOM 548 O THR A 36 1.558 -3.797 6.924 1.00 0.00 O ATOM 549 CB THR A 36 4.031 -2.797 5.734 1.00 0.00 C ATOM 550 OG1 THR A 36 4.585 -2.042 4.642 1.00 0.00 O ATOM 551 CG2 THR A 36 5.160 -3.349 6.646 1.00 0.00 C ATOM 0 H THR A 36 1.558 -2.701 4.523 1.00 0.00 H new ATOM 0 HA THR A 36 3.780 -4.712 4.798 1.00 0.00 H new ATOM 0 HB THR A 36 3.412 -2.136 6.341 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.153 -1.325 4.995 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.774 -2.523 7.005 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.719 -3.870 7.496 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.780 -4.042 6.078 1.00 0.00 H new ATOM 559 N PRO A 37 2.273 -5.908 6.481 1.00 0.00 N ATOM 560 CA PRO A 37 1.218 -6.544 7.253 1.00 0.00 C ATOM 561 C PRO A 37 1.322 -6.214 8.718 1.00 0.00 C ATOM 562 O PRO A 37 2.381 -5.770 9.131 1.00 0.00 O ATOM 563 CB PRO A 37 1.493 -8.041 6.965 1.00 0.00 C ATOM 564 CG PRO A 37 3.018 -8.079 6.728 1.00 0.00 C ATOM 565 CD PRO A 37 3.281 -6.792 5.912 1.00 0.00 C ATOM 0 HA PRO A 37 0.211 -6.223 6.987 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.200 -8.673 7.803 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.941 -8.392 6.093 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.571 -8.081 7.667 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.318 -8.972 6.180 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.293 -6.412 6.052 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.143 -6.944 4.842 1.00 0.00 H new ATOM 573 N LYS A 38 0.243 -6.423 9.512 1.00 0.00 N ATOM 574 CA LYS A 38 0.348 -6.159 10.945 1.00 0.00 C ATOM 575 C LYS A 38 0.935 -7.391 11.581 1.00 0.00 C ATOM 576 O LYS A 38 2.033 -7.366 12.113 1.00 0.00 O ATOM 577 CB LYS A 38 -1.033 -5.845 11.582 1.00 0.00 C ATOM 578 CG LYS A 38 -0.897 -5.574 13.109 1.00 0.00 C ATOM 579 CD LYS A 38 -2.172 -4.905 13.688 1.00 0.00 C ATOM 580 CE LYS A 38 -2.006 -4.593 15.199 1.00 0.00 C ATOM 581 NZ LYS A 38 -3.241 -3.990 15.740 1.00 0.00 N ATOM 582 OXT LYS A 38 0.245 -8.528 11.562 1.00 0.00 O ATOM 0 H LYS A 38 -0.666 -6.758 9.192 1.00 0.00 H new ATOM 0 HA LYS A 38 0.976 -5.283 11.108 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.473 -4.976 11.093 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.712 -6.682 11.417 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.710 -6.513 13.630 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.035 -4.932 13.289 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.381 -3.983 13.145 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -3.029 -5.562 13.542 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.773 -5.509 15.742 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.167 -3.913 15.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.114 -3.787 16.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.447 -3.106 15.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -4.033 -4.652 15.617 1.00 0.00 H new