USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -171:sc= 1.29 (180deg=0.979) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.238 K(o=-0.24,f=-9.1!) USER MOD Single : A 22 HIS : no HD1:sc= -2.22 K(o=-2.2,f=-3.1!) USER MOD Single : A 23 LYS NZ :NH3+ -170:sc=-0.00685 (180deg=-0.106) USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= -0.0203 (180deg=-0.233) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0289 X(o=-0.029,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.614 -3.748 -8.113 1.00 0.00 N ATOM 2 CA GLY A 1 9.035 -4.757 -7.109 1.00 0.00 C ATOM 3 C GLY A 1 10.507 -4.640 -6.775 1.00 0.00 C ATOM 4 O GLY A 1 11.335 -4.472 -7.672 1.00 0.00 O ATOM 0 H1 GLY A 1 7.578 -3.758 -8.202 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.926 -2.804 -7.808 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.043 -3.974 -9.033 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.446 -4.633 -6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.827 -5.757 -7.490 1.00 0.00 H new ATOM 10 N THR A 2 10.834 -4.727 -5.490 1.00 0.00 N ATOM 11 CA THR A 2 12.208 -4.580 -5.030 1.00 0.00 C ATOM 12 C THR A 2 12.297 -4.835 -3.519 1.00 0.00 C ATOM 13 O THR A 2 12.388 -3.897 -2.719 1.00 0.00 O ATOM 14 CB THR A 2 12.769 -3.176 -5.389 1.00 0.00 C ATOM 15 OG1 THR A 2 14.066 -2.984 -4.807 1.00 0.00 O ATOM 16 CG2 THR A 2 11.822 -2.064 -4.941 1.00 0.00 C ATOM 0 H THR A 2 10.160 -4.900 -4.745 1.00 0.00 H new ATOM 0 HA THR A 2 12.820 -5.323 -5.541 1.00 0.00 H new ATOM 0 HB THR A 2 12.859 -3.127 -6.474 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.403 -2.095 -5.045 1.00 0.00 H new ATOM 0 HG21 THR A 2 12.246 -1.096 -5.208 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.858 -2.187 -5.434 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.686 -2.115 -3.861 1.00 0.00 H new ATOM 24 N TYR A 3 12.242 -6.118 -3.138 1.00 0.00 N ATOM 25 CA TYR A 3 12.251 -6.543 -1.727 1.00 0.00 C ATOM 26 C TYR A 3 10.930 -6.191 -1.034 1.00 0.00 C ATOM 27 O TYR A 3 10.319 -7.032 -0.376 1.00 0.00 O ATOM 28 CB TYR A 3 13.461 -5.947 -0.982 1.00 0.00 C ATOM 29 CG TYR A 3 13.454 -6.179 0.519 1.00 0.00 C ATOM 30 CD1 TYR A 3 13.548 -7.461 1.045 1.00 0.00 C ATOM 31 CD2 TYR A 3 13.365 -5.112 1.408 1.00 0.00 C ATOM 32 CE1 TYR A 3 13.549 -7.674 2.412 1.00 0.00 C ATOM 33 CE2 TYR A 3 13.365 -5.319 2.774 1.00 0.00 C ATOM 34 CZ TYR A 3 13.458 -6.600 3.269 1.00 0.00 C ATOM 35 OH TYR A 3 13.456 -6.807 4.630 1.00 0.00 O ATOM 0 H TYR A 3 12.190 -6.894 -3.798 1.00 0.00 H new ATOM 0 HA TYR A 3 12.350 -7.628 -1.701 1.00 0.00 H new ATOM 0 HB2 TYR A 3 14.374 -6.373 -1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.495 -4.874 -1.171 1.00 0.00 H new ATOM 0 HD1 TYR A 3 13.622 -8.306 0.376 1.00 0.00 H new ATOM 0 HD2 TYR A 3 13.295 -4.105 1.024 1.00 0.00 H new ATOM 0 HE1 TYR A 3 13.621 -8.677 2.805 1.00 0.00 H new ATOM 0 HE2 TYR A 3 13.292 -4.480 3.450 1.00 0.00 H new ATOM 0 HH TYR A 3 13.387 -5.945 5.092 1.00 0.00 H new ATOM 45 N CYS A 4 10.496 -4.955 -1.193 1.00 0.00 N ATOM 46 CA CYS A 4 9.198 -4.515 -0.713 1.00 0.00 C ATOM 47 C CYS A 4 8.529 -3.697 -1.808 1.00 0.00 C ATOM 48 O CYS A 4 9.211 -3.082 -2.633 1.00 0.00 O ATOM 49 CB CYS A 4 9.332 -3.685 0.575 1.00 0.00 C ATOM 50 SG CYS A 4 10.050 -4.591 1.990 1.00 0.00 S ATOM 0 H CYS A 4 11.034 -4.225 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 4 8.589 -5.386 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 4 9.951 -2.812 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.346 -3.316 0.859 1.00 0.00 H new ATOM 55 N ILE A 5 7.205 -3.713 -1.826 1.00 0.00 N ATOM 56 CA ILE A 5 6.441 -2.983 -2.823 1.00 0.00 C ATOM 57 C ILE A 5 6.676 -1.492 -2.649 1.00 0.00 C ATOM 58 O ILE A 5 6.456 -0.942 -1.569 1.00 0.00 O ATOM 59 CB ILE A 5 4.927 -3.285 -2.718 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.645 -4.776 -2.932 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.153 -2.463 -3.732 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.183 -5.143 -2.761 1.00 0.00 C ATOM 0 H ILE A 5 6.635 -4.228 -1.155 1.00 0.00 H new ATOM 0 HA ILE A 5 6.779 -3.305 -3.808 1.00 0.00 H new ATOM 0 HB ILE A 5 4.601 -3.014 -1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.968 -5.059 -3.934 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.242 -5.356 -2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.090 -2.686 -3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.317 -1.402 -3.542 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.495 -2.709 -4.737 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.055 -6.213 -2.926 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.860 -4.891 -1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.582 -4.590 -3.483 1.00 0.00 H new ATOM 74 N GLU A 6 7.132 -0.855 -3.714 1.00 0.00 N ATOM 75 CA GLU A 6 7.551 0.532 -3.657 1.00 0.00 C ATOM 76 C GLU A 6 6.378 1.472 -3.416 1.00 0.00 C ATOM 77 O GLU A 6 5.222 1.162 -3.711 1.00 0.00 O ATOM 78 CB GLU A 6 8.312 0.932 -4.923 1.00 0.00 C ATOM 79 CG GLU A 6 7.627 0.565 -6.218 1.00 0.00 C ATOM 80 CD GLU A 6 7.871 -0.875 -6.626 1.00 0.00 C ATOM 81 OE1 GLU A 6 8.916 -1.148 -7.253 1.00 0.00 O ATOM 82 OE2 GLU A 6 7.024 -1.741 -6.326 1.00 0.00 O ATOM 0 H GLU A 6 7.221 -1.282 -4.636 1.00 0.00 H new ATOM 0 HA GLU A 6 8.226 0.625 -2.806 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.474 2.010 -4.907 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.295 0.462 -4.903 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.555 0.732 -6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.979 1.226 -7.010 1.00 0.00 H new ATOM 89 N LEU A 7 6.715 2.628 -2.873 1.00 0.00 N ATOM 90 CA LEU A 7 5.745 3.617 -2.447 1.00 0.00 C ATOM 91 C LEU A 7 4.943 4.141 -3.634 1.00 0.00 C ATOM 92 O LEU A 7 5.509 4.627 -4.615 1.00 0.00 O ATOM 93 CB LEU A 7 6.494 4.753 -1.741 1.00 0.00 C ATOM 94 CG LEU A 7 5.756 5.461 -0.603 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.633 6.329 -1.134 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.215 4.451 0.392 1.00 0.00 C ATOM 0 H LEU A 7 7.683 2.909 -2.714 1.00 0.00 H new ATOM 0 HA LEU A 7 5.033 3.164 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.426 4.351 -1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.762 5.499 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 7 6.471 6.107 -0.093 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.127 6.819 -0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.043 7.084 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.920 5.709 -1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.693 4.974 1.194 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.522 3.778 -0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.040 3.875 0.811 1.00 0.00 H new ATOM 108 N GLY A 8 3.627 4.023 -3.539 1.00 0.00 N ATOM 109 CA GLY A 8 2.760 4.484 -4.605 1.00 0.00 C ATOM 110 C GLY A 8 2.084 3.343 -5.336 1.00 0.00 C ATOM 111 O GLY A 8 1.122 3.552 -6.076 1.00 0.00 O ATOM 0 H GLY A 8 3.142 3.615 -2.740 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.000 5.147 -4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.343 5.072 -5.315 1.00 0.00 H new ATOM 115 N GLU A 9 2.584 2.134 -5.127 1.00 0.00 N ATOM 116 CA GLU A 9 2.038 0.957 -5.780 1.00 0.00 C ATOM 117 C GLU A 9 0.857 0.394 -5.002 1.00 0.00 C ATOM 118 O GLU A 9 0.597 0.790 -3.864 1.00 0.00 O ATOM 119 CB GLU A 9 3.118 -0.110 -5.912 1.00 0.00 C ATOM 120 CG GLU A 9 4.213 0.242 -6.896 1.00 0.00 C ATOM 121 CD GLU A 9 3.741 0.225 -8.333 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.622 -0.875 -8.911 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.497 1.311 -8.900 1.00 0.00 O ATOM 0 H GLU A 9 3.371 1.944 -4.507 1.00 0.00 H new ATOM 0 HA GLU A 9 1.688 1.251 -6.770 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.565 -0.283 -4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.653 -1.047 -6.220 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.603 1.232 -6.659 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.038 -0.462 -6.781 1.00 0.00 H new ATOM 130 N ARG A 10 0.152 -0.530 -5.632 1.00 0.00 N ATOM 131 CA ARG A 10 -1.000 -1.176 -5.029 1.00 0.00 C ATOM 132 C ARG A 10 -0.554 -2.420 -4.273 1.00 0.00 C ATOM 133 O ARG A 10 0.286 -3.181 -4.758 1.00 0.00 O ATOM 134 CB ARG A 10 -2.028 -1.573 -6.098 1.00 0.00 C ATOM 135 CG ARG A 10 -2.718 -0.409 -6.805 1.00 0.00 C ATOM 136 CD ARG A 10 -1.758 0.414 -7.656 1.00 0.00 C ATOM 137 NE ARG A 10 -1.025 -0.406 -8.620 1.00 0.00 N ATOM 138 CZ ARG A 10 0.137 -0.048 -9.164 1.00 0.00 C ATOM 139 NH1 ARG A 10 0.659 1.146 -8.899 1.00 0.00 N ATOM 140 NH2 ARG A 10 0.768 -0.873 -9.989 1.00 0.00 N ATOM 0 H ARG A 10 0.363 -0.853 -6.576 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.466 -0.471 -4.341 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.529 -2.187 -6.848 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.791 -2.196 -5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.517 -0.796 -7.437 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.184 0.238 -6.062 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.317 1.184 -8.188 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.049 0.927 -7.006 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.427 -1.303 -8.891 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.169 1.790 -8.278 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.549 1.418 -9.317 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.364 -1.783 -10.208 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.658 -0.597 -10.405 1.00 0.00 H new ATOM 154 N CYS A 11 -1.114 -2.632 -3.099 1.00 0.00 N ATOM 155 CA CYS A 11 -0.743 -3.777 -2.290 1.00 0.00 C ATOM 156 C CYS A 11 -1.947 -4.671 -2.026 1.00 0.00 C ATOM 157 O CYS A 11 -3.082 -4.193 -1.959 1.00 0.00 O ATOM 158 CB CYS A 11 -0.129 -3.322 -0.963 1.00 0.00 C ATOM 159 SG CYS A 11 -1.179 -2.200 0.028 1.00 0.00 S ATOM 0 H CYS A 11 -1.825 -2.029 -2.685 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.001 -4.351 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.101 -4.204 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.817 -2.822 -1.170 1.00 0.00 H new ATOM 164 N PRO A 12 -1.723 -5.991 -1.929 1.00 0.00 N ATOM 165 CA PRO A 12 -2.736 -6.920 -1.435 1.00 0.00 C ATOM 166 C PRO A 12 -3.064 -6.606 0.016 1.00 0.00 C ATOM 167 O PRO A 12 -2.207 -6.107 0.744 1.00 0.00 O ATOM 168 CB PRO A 12 -2.064 -8.297 -1.543 1.00 0.00 C ATOM 169 CG PRO A 12 -0.928 -8.105 -2.487 1.00 0.00 C ATOM 170 CD PRO A 12 -0.479 -6.683 -2.303 1.00 0.00 C ATOM 0 HA PRO A 12 -3.671 -6.865 -1.993 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.713 -8.641 -0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.762 -9.048 -1.914 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.118 -8.802 -2.271 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.239 -8.287 -3.516 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.281 -6.597 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.048 -6.274 -3.217 1.00 0.00 H new ATOM 178 N ASN A 13 -4.297 -6.892 0.421 1.00 0.00 N ATOM 179 CA ASN A 13 -4.749 -6.629 1.785 1.00 0.00 C ATOM 180 C ASN A 13 -3.742 -7.184 2.787 1.00 0.00 C ATOM 181 O ASN A 13 -3.444 -8.374 2.773 1.00 0.00 O ATOM 182 CB ASN A 13 -6.127 -7.269 1.996 1.00 0.00 C ATOM 183 CG ASN A 13 -6.775 -6.923 3.332 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.108 -6.761 4.354 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.094 -6.799 3.330 1.00 0.00 N ATOM 0 H ASN A 13 -5.007 -7.309 -0.181 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.829 -5.553 1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.790 -6.953 1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.028 -8.352 1.922 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.585 -6.563 4.192 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.618 -6.940 2.466 1.00 0.00 H new ATOM 192 N PRO A 14 -3.209 -6.319 3.674 1.00 0.00 N ATOM 193 CA PRO A 14 -2.128 -6.680 4.605 1.00 0.00 C ATOM 194 C PRO A 14 -2.452 -7.895 5.472 1.00 0.00 C ATOM 195 O PRO A 14 -1.555 -8.514 6.051 1.00 0.00 O ATOM 196 CB PRO A 14 -1.961 -5.429 5.479 1.00 0.00 C ATOM 197 CG PRO A 14 -3.181 -4.610 5.240 1.00 0.00 C ATOM 198 CD PRO A 14 -3.618 -4.916 3.840 1.00 0.00 C ATOM 0 HA PRO A 14 -1.227 -6.965 4.062 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.868 -5.696 6.532 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.060 -4.879 5.208 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.964 -4.859 5.956 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.967 -3.548 5.358 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.693 -4.790 3.715 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.134 -4.264 3.113 1.00 0.00 H new ATOM 206 N ARG A 15 -3.731 -8.236 5.553 1.00 0.00 N ATOM 207 CA ARG A 15 -4.171 -9.403 6.302 1.00 0.00 C ATOM 208 C ARG A 15 -3.751 -10.695 5.599 1.00 0.00 C ATOM 209 O ARG A 15 -3.651 -11.749 6.229 1.00 0.00 O ATOM 210 CB ARG A 15 -5.688 -9.371 6.489 1.00 0.00 C ATOM 211 CG ARG A 15 -6.173 -8.168 7.293 1.00 0.00 C ATOM 212 CD ARG A 15 -7.677 -8.218 7.571 1.00 0.00 C ATOM 213 NE ARG A 15 -8.059 -9.404 8.336 1.00 0.00 N ATOM 214 CZ ARG A 15 -9.310 -9.859 8.433 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.298 -9.241 7.792 1.00 0.00 N ATOM 216 NH2 ARG A 15 -9.571 -10.931 9.171 1.00 0.00 N ATOM 0 H ARG A 15 -4.486 -7.716 5.105 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.694 -9.378 7.282 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.167 -9.362 5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.004 -10.286 6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.633 -8.125 8.239 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.937 -7.253 6.750 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.973 -7.324 8.119 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.220 -8.207 6.626 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.324 -9.915 8.826 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.101 -8.417 7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.253 -9.591 7.868 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.816 -11.407 9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.527 -11.279 9.245 1.00 0.00 H new ATOM 230 N GLU A 16 -3.497 -10.612 4.296 1.00 0.00 N ATOM 231 CA GLU A 16 -3.059 -11.773 3.524 1.00 0.00 C ATOM 232 C GLU A 16 -1.574 -11.653 3.176 1.00 0.00 C ATOM 233 O GLU A 16 -1.054 -12.397 2.339 1.00 0.00 O ATOM 234 CB GLU A 16 -3.901 -11.938 2.245 1.00 0.00 C ATOM 235 CG GLU A 16 -3.665 -10.865 1.197 1.00 0.00 C ATOM 236 CD GLU A 16 -4.503 -11.058 -0.051 1.00 0.00 C ATOM 237 OE1 GLU A 16 -5.635 -10.529 -0.105 1.00 0.00 O ATOM 238 OE2 GLU A 16 -4.032 -11.733 -0.991 1.00 0.00 O ATOM 0 H GLU A 16 -3.587 -9.754 3.752 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.203 -12.662 4.139 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.685 -12.912 1.806 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.957 -11.938 2.517 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.887 -9.889 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.610 -10.860 0.922 1.00 0.00 H new ATOM 245 N GLY A 17 -0.895 -10.723 3.834 1.00 0.00 N ATOM 246 CA GLY A 17 0.517 -10.513 3.585 1.00 0.00 C ATOM 247 C GLY A 17 0.844 -9.055 3.317 1.00 0.00 C ATOM 248 O GLY A 17 0.244 -8.433 2.442 1.00 0.00 O ATOM 0 H GLY A 17 -1.300 -10.107 4.539 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.091 -10.860 4.444 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.827 -11.115 2.731 1.00 0.00 H new ATOM 252 N ASP A 18 1.793 -8.504 4.065 1.00 0.00 N ATOM 253 CA ASP A 18 2.169 -7.102 3.908 1.00 0.00 C ATOM 254 C ASP A 18 3.574 -6.994 3.329 1.00 0.00 C ATOM 255 O ASP A 18 4.564 -7.273 4.012 1.00 0.00 O ATOM 256 CB ASP A 18 2.106 -6.370 5.254 1.00 0.00 C ATOM 257 CG ASP A 18 2.287 -4.864 5.123 1.00 0.00 C ATOM 258 OD1 ASP A 18 3.299 -4.421 4.536 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.428 -4.115 5.633 1.00 0.00 O ATOM 0 H ASP A 18 2.315 -9.004 4.784 1.00 0.00 H new ATOM 0 HA ASP A 18 1.462 -6.635 3.222 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.146 -6.575 5.728 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.878 -6.767 5.913 1.00 0.00 H new ATOM 264 N TRP A 19 3.663 -6.601 2.068 1.00 0.00 N ATOM 265 CA TRP A 19 4.954 -6.440 1.410 1.00 0.00 C ATOM 266 C TRP A 19 5.225 -4.961 1.142 1.00 0.00 C ATOM 267 O TRP A 19 6.168 -4.606 0.453 1.00 0.00 O ATOM 268 CB TRP A 19 4.972 -7.213 0.085 1.00 0.00 C ATOM 269 CG TRP A 19 3.999 -8.357 0.032 1.00 0.00 C ATOM 270 CD1 TRP A 19 2.871 -8.433 -0.735 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.055 -9.576 0.781 1.00 0.00 C ATOM 272 NE1 TRP A 19 2.235 -9.627 -0.520 1.00 0.00 N ATOM 273 CE2 TRP A 19 2.939 -10.347 0.408 1.00 0.00 C ATOM 274 CE3 TRP A 19 4.943 -10.094 1.728 1.00 0.00 C ATOM 275 CZ2 TRP A 19 2.689 -11.606 0.948 1.00 0.00 C ATOM 276 CZ3 TRP A 19 4.691 -11.345 2.264 1.00 0.00 C ATOM 277 CH2 TRP A 19 3.574 -12.087 1.871 1.00 0.00 C ATOM 0 H TRP A 19 2.858 -6.387 1.479 1.00 0.00 H new ATOM 0 HA TRP A 19 5.730 -6.835 2.065 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.751 -6.523 -0.729 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.978 -7.597 -0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.530 -7.664 -1.412 1.00 0.00 H new ATOM 0 HE1 TRP A 19 1.375 -9.931 -0.977 1.00 0.00 H new ATOM 0 HE3 TRP A 19 5.810 -9.528 2.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.826 -12.182 0.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 5.369 -11.754 2.998 1.00 0.00 H new ATOM 0 HH2 TRP A 19 3.407 -13.061 2.306 1.00 0.00 H new ATOM 288 N CYS A 20 4.404 -4.115 1.738 1.00 0.00 N ATOM 289 CA CYS A 20 4.398 -2.670 1.487 1.00 0.00 C ATOM 290 C CYS A 20 5.599 -1.945 2.057 1.00 0.00 C ATOM 291 O CYS A 20 5.824 -0.791 1.701 1.00 0.00 O ATOM 292 CB CYS A 20 3.143 -2.015 2.034 1.00 0.00 C ATOM 293 SG CYS A 20 1.877 -1.674 0.778 1.00 0.00 S ATOM 0 H CYS A 20 3.708 -4.410 2.423 1.00 0.00 H new ATOM 0 HA CYS A 20 4.434 -2.580 0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.714 -2.660 2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.417 -1.079 2.521 1.00 0.00 H new ATOM 298 N CYS A 21 6.436 -2.672 2.785 1.00 0.00 N ATOM 299 CA CYS A 21 7.121 -2.273 4.047 1.00 0.00 C ATOM 300 C CYS A 21 7.215 -0.761 4.390 1.00 0.00 C ATOM 301 O CYS A 21 8.157 -0.324 5.055 1.00 0.00 O ATOM 302 CB CYS A 21 8.533 -2.842 3.982 1.00 0.00 C ATOM 303 SG CYS A 21 8.594 -4.573 3.411 1.00 0.00 S ATOM 0 H CYS A 21 6.683 -3.622 2.507 1.00 0.00 H new ATOM 0 HA CYS A 21 6.492 -2.669 4.844 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.134 -2.226 3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.988 -2.777 4.970 1.00 0.00 H new ATOM 308 N HIS A 22 6.241 0.016 3.947 1.00 0.00 N ATOM 309 CA HIS A 22 5.918 1.308 4.535 1.00 0.00 C ATOM 310 C HIS A 22 4.621 1.155 5.323 1.00 0.00 C ATOM 311 O HIS A 22 4.641 0.950 6.535 1.00 0.00 O ATOM 312 CB HIS A 22 5.736 2.398 3.475 1.00 0.00 C ATOM 313 CG HIS A 22 7.004 2.997 2.957 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.655 2.541 1.832 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.702 4.077 3.379 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.691 3.317 1.582 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.745 4.257 2.508 1.00 0.00 N ATOM 0 H HIS A 22 5.644 -0.235 3.159 1.00 0.00 H new ATOM 0 HA HIS A 22 6.745 1.613 5.176 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.181 1.978 2.636 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.122 3.194 3.896 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.478 4.685 4.243 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.380 3.203 0.758 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.447 4.995 2.566 1.00 0.00 H new ATOM 326 N LYS A 23 3.491 1.254 4.618 1.00 0.00 N ATOM 327 CA LYS A 23 2.198 0.880 5.168 1.00 0.00 C ATOM 328 C LYS A 23 1.236 0.501 4.047 1.00 0.00 C ATOM 329 O LYS A 23 1.014 1.285 3.128 1.00 0.00 O ATOM 330 CB LYS A 23 1.606 2.024 5.994 1.00 0.00 C ATOM 331 CG LYS A 23 0.335 1.640 6.741 1.00 0.00 C ATOM 332 CD LYS A 23 -0.186 2.772 7.616 1.00 0.00 C ATOM 333 CE LYS A 23 0.800 3.150 8.717 1.00 0.00 C ATOM 334 NZ LYS A 23 1.028 2.035 9.673 1.00 0.00 N ATOM 0 H LYS A 23 3.453 1.594 3.657 1.00 0.00 H new ATOM 0 HA LYS A 23 2.344 0.019 5.821 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.351 2.366 6.712 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.390 2.864 5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.434 1.356 6.023 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.531 0.765 7.361 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.387 3.645 6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.134 2.475 8.065 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.750 3.441 8.268 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.423 4.018 9.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.566 2.384 10.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.113 1.661 9.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.565 1.279 9.203 1.00 0.00 H new ATOM 348 N CYS A 24 0.681 -0.702 4.114 1.00 0.00 N ATOM 349 CA CYS A 24 -0.351 -1.112 3.169 1.00 0.00 C ATOM 350 C CYS A 24 -1.686 -0.647 3.706 1.00 0.00 C ATOM 351 O CYS A 24 -2.333 -1.334 4.500 1.00 0.00 O ATOM 352 CB CYS A 24 -0.350 -2.630 2.962 1.00 0.00 C ATOM 353 SG CYS A 24 -1.569 -3.233 1.738 1.00 0.00 S ATOM 0 H CYS A 24 0.926 -1.408 4.808 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.156 -0.661 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.646 -2.940 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.546 -3.114 3.919 1.00 0.00 H new ATOM 358 N VAL A 25 -2.073 0.539 3.297 1.00 0.00 N ATOM 359 CA VAL A 25 -3.196 1.218 3.889 1.00 0.00 C ATOM 360 C VAL A 25 -4.316 1.370 2.858 1.00 0.00 C ATOM 361 O VAL A 25 -4.052 1.603 1.675 1.00 0.00 O ATOM 362 CB VAL A 25 -2.732 2.588 4.437 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.495 3.584 3.321 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.691 3.137 5.471 1.00 0.00 C ATOM 0 H VAL A 25 -1.617 1.057 2.546 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.592 0.634 4.720 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.778 2.423 4.938 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.170 4.534 3.744 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.724 3.203 2.651 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.420 3.732 2.763 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.327 4.100 5.830 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.676 3.265 5.022 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.761 2.442 6.307 1.00 0.00 H new ATOM 374 N PRO A 26 -5.578 1.178 3.278 1.00 0.00 N ATOM 375 CA PRO A 26 -6.733 1.304 2.390 1.00 0.00 C ATOM 376 C PRO A 26 -6.819 2.678 1.736 1.00 0.00 C ATOM 377 O PRO A 26 -6.802 3.713 2.410 1.00 0.00 O ATOM 378 CB PRO A 26 -7.938 1.061 3.307 1.00 0.00 C ATOM 379 CG PRO A 26 -7.422 1.211 4.693 1.00 0.00 C ATOM 380 CD PRO A 26 -5.980 0.804 4.643 1.00 0.00 C ATOM 0 HA PRO A 26 -6.677 0.601 1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.735 1.777 3.106 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.356 0.067 3.150 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.525 2.240 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.981 0.584 5.387 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.387 1.325 5.395 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.856 -0.264 4.822 1.00 0.00 H new ATOM 388 N GLU A 27 -6.902 2.673 0.420 1.00 0.00 N ATOM 389 CA GLU A 27 -6.998 3.887 -0.361 1.00 0.00 C ATOM 390 C GLU A 27 -8.264 3.818 -1.205 1.00 0.00 C ATOM 391 O GLU A 27 -8.211 3.557 -2.410 1.00 0.00 O ATOM 392 CB GLU A 27 -5.766 4.011 -1.258 1.00 0.00 C ATOM 393 CG GLU A 27 -5.603 5.363 -1.917 1.00 0.00 C ATOM 394 CD GLU A 27 -5.288 6.463 -0.933 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.140 6.515 -0.439 1.00 0.00 O ATOM 396 OE2 GLU A 27 -6.178 7.292 -0.657 1.00 0.00 O ATOM 0 H GLU A 27 -6.905 1.820 -0.139 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.042 4.759 0.291 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.877 3.801 -0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.819 3.247 -2.034 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.806 5.306 -2.658 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.519 5.613 -2.453 1.00 0.00 H new ATOM 403 N GLY A 28 -9.403 4.043 -0.566 1.00 0.00 N ATOM 404 CA GLY A 28 -10.672 3.861 -1.237 1.00 0.00 C ATOM 405 C GLY A 28 -11.115 2.413 -1.195 1.00 0.00 C ATOM 406 O GLY A 28 -11.431 1.886 -0.129 1.00 0.00 O ATOM 0 H GLY A 28 -9.470 4.348 0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.428 4.489 -0.765 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.588 4.188 -2.273 1.00 0.00 H new ATOM 410 N LYS A 29 -11.123 1.762 -2.348 1.00 0.00 N ATOM 411 CA LYS A 29 -11.532 0.367 -2.432 1.00 0.00 C ATOM 412 C LYS A 29 -10.329 -0.558 -2.297 1.00 0.00 C ATOM 413 O LYS A 29 -10.413 -1.633 -1.697 1.00 0.00 O ATOM 414 CB LYS A 29 -12.229 0.105 -3.770 1.00 0.00 C ATOM 415 CG LYS A 29 -12.685 -1.333 -3.960 1.00 0.00 C ATOM 416 CD LYS A 29 -13.216 -1.558 -5.364 1.00 0.00 C ATOM 417 CE LYS A 29 -13.710 -2.983 -5.563 1.00 0.00 C ATOM 418 NZ LYS A 29 -14.843 -3.310 -4.657 1.00 0.00 N ATOM 0 H LYS A 29 -10.851 2.177 -3.239 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.224 0.165 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.094 0.763 -3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.549 0.370 -4.580 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.852 -2.010 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.461 -1.571 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.031 -0.861 -5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.430 -1.342 -6.088 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.023 -3.117 -6.598 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.890 -3.679 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.291 -4.196 -4.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.489 -3.423 -3.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.542 -2.540 -4.684 1.00 0.00 H new ATOM 432 N ARG A 30 -9.210 -0.130 -2.852 1.00 0.00 N ATOM 433 CA ARG A 30 -8.021 -0.958 -2.909 1.00 0.00 C ATOM 434 C ARG A 30 -7.040 -0.549 -1.822 1.00 0.00 C ATOM 435 O ARG A 30 -7.296 0.379 -1.058 1.00 0.00 O ATOM 436 CB ARG A 30 -7.356 -0.828 -4.278 1.00 0.00 C ATOM 437 CG ARG A 30 -8.262 -1.187 -5.445 1.00 0.00 C ATOM 438 CD ARG A 30 -7.585 -0.909 -6.784 1.00 0.00 C ATOM 439 NE ARG A 30 -8.462 -1.188 -7.920 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.023 -1.393 -9.161 1.00 0.00 C ATOM 441 NH1 ARG A 30 -6.719 -1.421 -9.410 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.886 -1.591 -10.149 1.00 0.00 N ATOM 0 H ARG A 30 -9.100 0.793 -3.272 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.313 -1.996 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.007 0.197 -4.405 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.475 -1.470 -4.305 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.534 -2.241 -5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.187 -0.615 -5.378 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.270 0.134 -6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.684 -1.517 -6.866 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.467 -1.228 -7.753 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.052 -1.285 -8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.385 -1.578 -10.361 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.888 -1.586 -9.959 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.547 -1.748 -11.098 1.00 0.00 H new ATOM 456 N PHE A 31 -5.923 -1.249 -1.757 1.00 0.00 N ATOM 457 CA PHE A 31 -4.881 -0.942 -0.789 1.00 0.00 C ATOM 458 C PHE A 31 -3.639 -0.447 -1.511 1.00 0.00 C ATOM 459 O PHE A 31 -3.324 -0.914 -2.607 1.00 0.00 O ATOM 460 CB PHE A 31 -4.553 -2.172 0.059 1.00 0.00 C ATOM 461 CG PHE A 31 -5.701 -2.644 0.908 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.675 -3.478 0.382 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.805 -2.252 2.232 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.732 -3.908 1.161 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.859 -2.680 3.016 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.824 -3.508 2.480 1.00 0.00 C ATOM 0 H PHE A 31 -5.711 -2.039 -2.366 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.240 -0.158 -0.122 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.241 -2.983 -0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.706 -1.942 0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.607 -3.795 -0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.053 -1.604 2.657 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.486 -4.556 0.739 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.928 -2.367 4.047 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.650 -3.843 3.091 1.00 0.00 H new ATOM 476 N TYR A 32 -2.947 0.503 -0.907 1.00 0.00 N ATOM 477 CA TYR A 32 -1.775 1.111 -1.522 1.00 0.00 C ATOM 478 C TYR A 32 -0.651 1.236 -0.512 1.00 0.00 C ATOM 479 O TYR A 32 -0.895 1.428 0.682 1.00 0.00 O ATOM 480 CB TYR A 32 -2.107 2.501 -2.068 1.00 0.00 C ATOM 481 CG TYR A 32 -2.814 2.519 -3.408 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.114 2.058 -3.541 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.185 3.032 -4.535 1.00 0.00 C ATOM 484 CE1 TYR A 32 -4.769 2.100 -4.753 1.00 0.00 C ATOM 485 CE2 TYR A 32 -2.831 3.075 -5.754 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.124 2.608 -5.859 1.00 0.00 C ATOM 487 OH TYR A 32 -4.772 2.647 -7.074 1.00 0.00 O ATOM 0 H TYR A 32 -3.177 0.874 0.015 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.460 0.467 -2.343 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.731 3.020 -1.340 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.181 3.069 -2.157 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.624 1.658 -2.677 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.174 3.403 -4.456 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -5.783 1.737 -4.835 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.326 3.473 -6.622 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.178 3.035 -7.749 1.00 0.00 H new ATOM 497 N CYS A 33 0.578 1.134 -0.993 1.00 0.00 N ATOM 498 CA CYS A 33 1.736 1.350 -0.149 1.00 0.00 C ATOM 499 C CYS A 33 1.950 2.841 0.037 1.00 0.00 C ATOM 500 O CYS A 33 2.453 3.526 -0.859 1.00 0.00 O ATOM 501 CB CYS A 33 2.987 0.709 -0.754 1.00 0.00 C ATOM 502 SG CYS A 33 2.918 -1.109 -0.868 1.00 0.00 S ATOM 0 H CYS A 33 0.796 0.903 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 33 1.556 0.881 0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.144 1.118 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.852 0.991 -0.154 1.00 0.00 H new ATOM 507 N ARG A 34 1.543 3.340 1.190 1.00 0.00 N ATOM 508 CA ARG A 34 1.659 4.754 1.504 1.00 0.00 C ATOM 509 C ARG A 34 2.660 4.949 2.624 1.00 0.00 C ATOM 510 O ARG A 34 2.973 4.011 3.358 1.00 0.00 O ATOM 511 CB ARG A 34 0.311 5.332 1.941 1.00 0.00 C ATOM 512 CG ARG A 34 -0.775 5.299 0.881 1.00 0.00 C ATOM 513 CD ARG A 34 -0.416 6.136 -0.336 1.00 0.00 C ATOM 514 NE ARG A 34 -1.528 6.218 -1.289 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.374 6.252 -2.613 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.159 6.243 -3.148 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.438 6.307 -3.403 1.00 0.00 N ATOM 0 H ARG A 34 1.124 2.780 1.933 1.00 0.00 H new ATOM 0 HA ARG A 34 1.992 5.273 0.605 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.038 4.781 2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.460 6.365 2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.948 4.268 0.572 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.709 5.665 1.308 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.136 7.140 -0.017 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.455 5.704 -0.830 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.477 6.251 -0.916 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.663 6.210 -2.545 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.048 6.269 -4.162 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.374 6.323 -2.998 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.320 6.333 -4.416 1.00 0.00 H new ATOM 531 N ASP A 35 3.161 6.161 2.747 1.00 0.00 N ATOM 532 CA ASP A 35 4.067 6.499 3.824 1.00 0.00 C ATOM 533 C ASP A 35 3.309 7.240 4.909 1.00 0.00 C ATOM 534 O ASP A 35 3.224 8.469 4.899 1.00 0.00 O ATOM 535 CB ASP A 35 5.224 7.352 3.312 1.00 0.00 C ATOM 536 CG ASP A 35 6.221 7.680 4.406 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.968 6.774 4.825 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.276 8.850 4.844 1.00 0.00 O ATOM 0 H ASP A 35 2.955 6.931 2.111 1.00 0.00 H new ATOM 0 HA ASP A 35 4.482 5.579 4.236 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.733 6.825 2.505 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.832 8.278 2.890 1.00 0.00 H new ATOM 543 N GLN A 36 2.744 6.482 5.825 1.00 0.00 N ATOM 544 CA GLN A 36 1.960 7.048 6.904 1.00 0.00 C ATOM 545 C GLN A 36 2.757 6.990 8.196 1.00 0.00 C ATOM 546 O GLN A 36 2.960 5.873 8.719 1.00 0.00 O ATOM 547 CB GLN A 36 0.633 6.297 7.059 1.00 0.00 C ATOM 548 CG GLN A 36 -0.208 6.265 5.788 1.00 0.00 C ATOM 549 CD GLN A 36 -0.670 7.640 5.348 1.00 0.00 C ATOM 550 OE1 GLN A 36 0.020 8.330 4.597 1.00 0.00 O ATOM 551 NE2 GLN A 36 -1.849 8.041 5.789 1.00 0.00 N ATOM 552 OXT GLN A 36 3.202 8.054 8.668 1.00 0.00 O ATOM 0 H GLN A 36 2.814 5.465 5.844 1.00 0.00 H new ATOM 0 HA GLN A 36 1.734 8.088 6.670 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.840 5.274 7.372 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.053 6.763 7.856 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.373 5.809 4.986 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.079 5.630 5.951 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.392 7.441 6.410 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -2.216 8.950 5.508 1.00 0.00 H new TER 561 GLN A 36