USER MOD reduce.3.24.130724 H: found=0, std=0, add=414, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 416 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 22 LYS NZ :NH3+ -178:sc= -2.04! (180deg=-2.52!) USER MOD Set 1.2: A 37 GLN : amide:sc= 0.67 K(o=-1.4,f=-21!) USER MOD Single : A 10 SER OG : rot 20:sc= -0.529! USER MOD Single : A 13 ASN : amide:sc= -0.093 K(o=-0.093,f=-4.8!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.9 K(o=-1.9,f=-6.1!) USER MOD Single : A 28 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.14) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -145:sc= -0.624 (180deg=-0.782) USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.98! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -8.09! C(o=-8.1!,f=-2.5!) USER MOD Single : A 63 SER OG : rot 67:sc= 0.754 USER MOD Single : A 69 ASN : amide:sc= -0.322 X(o=-0.32,f=-0.0022) USER MOD Single : A 72 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 35 N GLU A 4 -2.102 7.183 4.186 1.00 0.00 N ATOM 36 CA GLU A 4 -1.840 8.592 3.905 1.00 0.00 C ATOM 37 C GLU A 4 -0.704 9.131 4.774 1.00 0.00 C ATOM 38 O GLU A 4 -0.837 10.179 5.405 1.00 0.00 O ATOM 39 CB GLU A 4 -3.105 9.422 4.135 1.00 0.00 C ATOM 40 CG GLU A 4 -4.373 8.754 3.631 1.00 0.00 C ATOM 41 CD GLU A 4 -5.390 9.751 3.112 1.00 0.00 C ATOM 42 OE1 GLU A 4 -5.297 10.132 1.927 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.280 10.151 3.892 1.00 0.00 O ATOM 0 HA GLU A 4 -1.539 8.672 2.860 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.209 9.622 5.201 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.991 10.386 3.640 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.119 8.053 2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.819 8.173 4.438 1.00 0.00 H new ATOM 50 N GLU A 5 0.414 8.411 4.795 1.00 0.00 N ATOM 51 CA GLU A 5 1.577 8.819 5.579 1.00 0.00 C ATOM 52 C GLU A 5 2.862 8.515 4.815 1.00 0.00 C ATOM 53 O GLU A 5 3.679 7.705 5.253 1.00 0.00 O ATOM 54 CB GLU A 5 1.589 8.101 6.930 1.00 0.00 C ATOM 55 CG GLU A 5 0.297 8.261 7.715 1.00 0.00 C ATOM 56 CD GLU A 5 0.419 9.274 8.836 1.00 0.00 C ATOM 57 OE1 GLU A 5 1.250 9.060 9.743 1.00 0.00 O ATOM 58 OE2 GLU A 5 -0.318 10.282 8.807 1.00 0.00 O ATOM 0 H GLU A 5 0.540 7.541 4.278 1.00 0.00 H new ATOM 0 HA GLU A 5 1.516 9.893 5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.776 7.040 6.766 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.417 8.482 7.527 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.500 8.568 7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.007 7.296 8.132 1.00 0.00 H new ATOM 65 N CYS A 6 3.016 9.161 3.661 1.00 0.00 N ATOM 66 CA CYS A 6 4.180 8.961 2.801 1.00 0.00 C ATOM 67 C CYS A 6 3.817 9.340 1.362 1.00 0.00 C ATOM 68 O CYS A 6 2.642 9.556 1.065 1.00 0.00 O ATOM 69 CB CYS A 6 4.643 7.506 2.904 1.00 0.00 C ATOM 70 SG CYS A 6 5.645 6.915 1.514 1.00 0.00 S ATOM 0 H CYS A 6 2.341 9.834 3.297 1.00 0.00 H new ATOM 0 HA CYS A 6 5.004 9.599 3.120 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.219 7.389 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.764 6.867 2.995 1.00 0.00 H new ATOM 75 N ASP A 7 4.805 9.459 0.470 1.00 0.00 N ATOM 76 CA ASP A 7 4.500 9.860 -0.907 1.00 0.00 C ATOM 77 C ASP A 7 5.393 9.200 -1.964 1.00 0.00 C ATOM 78 O ASP A 7 5.317 9.561 -3.138 1.00 0.00 O ATOM 79 CB ASP A 7 4.602 11.380 -1.037 1.00 0.00 C ATOM 80 CG ASP A 7 4.000 12.104 0.152 1.00 0.00 C ATOM 81 OD1 ASP A 7 4.578 12.016 1.255 1.00 0.00 O ATOM 82 OD2 ASP A 7 2.951 12.759 -0.021 1.00 0.00 O ATOM 0 H ASP A 7 5.792 9.290 0.666 1.00 0.00 H new ATOM 0 HA ASP A 7 3.484 9.516 -1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.649 11.664 -1.139 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.095 11.699 -1.948 1.00 0.00 H new ATOM 87 N CYS A 8 6.225 8.241 -1.577 1.00 0.00 N ATOM 88 CA CYS A 8 7.088 7.575 -2.552 1.00 0.00 C ATOM 89 C CYS A 8 6.261 6.696 -3.499 1.00 0.00 C ATOM 90 O CYS A 8 6.771 6.209 -4.508 1.00 0.00 O ATOM 91 CB CYS A 8 8.127 6.676 -1.881 1.00 0.00 C ATOM 92 SG CYS A 8 9.479 7.493 -0.975 1.00 0.00 S ATOM 0 H CYS A 8 6.322 7.910 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 8 7.594 8.369 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.605 6.018 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.570 6.042 -2.649 1.00 0.00 H new ATOM 97 N GLY A 9 4.993 6.471 -3.151 1.00 0.00 N ATOM 98 CA GLY A 9 4.125 5.625 -3.965 1.00 0.00 C ATOM 99 C GLY A 9 3.549 4.474 -3.154 1.00 0.00 C ATOM 100 O GLY A 9 3.849 4.356 -1.966 1.00 0.00 O ATOM 0 H GLY A 9 4.549 6.859 -2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.313 6.224 -4.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.689 5.230 -4.810 1.00 0.00 H new ATOM 104 N SER A 10 2.707 3.627 -3.761 1.00 0.00 N ATOM 105 CA SER A 10 2.119 2.527 -3.009 1.00 0.00 C ATOM 106 C SER A 10 1.777 1.289 -3.848 1.00 0.00 C ATOM 107 O SER A 10 2.509 0.300 -3.819 1.00 0.00 O ATOM 108 CB SER A 10 0.899 3.033 -2.248 1.00 0.00 C ATOM 109 OG SER A 10 1.288 3.689 -1.055 1.00 0.00 O ATOM 0 H SER A 10 2.428 3.683 -4.741 1.00 0.00 H new ATOM 0 HA SER A 10 2.883 2.181 -2.313 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.331 3.719 -2.877 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.240 2.198 -2.011 1.00 0.00 H new ATOM 0 HG SER A 10 2.230 3.952 -1.119 1.00 0.00 H new ATOM 115 N PRO A 11 0.648 1.291 -4.565 1.00 0.00 N ATOM 116 CA PRO A 11 0.219 0.128 -5.352 1.00 0.00 C ATOM 117 C PRO A 11 1.054 -0.114 -6.604 1.00 0.00 C ATOM 118 O PRO A 11 0.848 0.536 -7.629 1.00 0.00 O ATOM 119 CB PRO A 11 -1.218 0.480 -5.726 1.00 0.00 C ATOM 120 CG PRO A 11 -1.254 1.968 -5.729 1.00 0.00 C ATOM 121 CD PRO A 11 -0.318 2.397 -4.636 1.00 0.00 C ATOM 0 HA PRO A 11 0.328 -0.796 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.483 0.076 -6.703 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.926 0.068 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.939 2.366 -6.694 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.264 2.336 -5.547 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.170 3.343 -4.872 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.841 2.536 -3.690 1.00 0.00 H new ATOM 129 N GLY A 12 2.005 -1.049 -6.519 1.00 0.00 N ATOM 130 CA GLY A 12 2.852 -1.336 -7.669 1.00 0.00 C ATOM 131 C GLY A 12 4.115 -0.518 -7.611 1.00 0.00 C ATOM 132 O GLY A 12 5.208 -1.000 -7.909 1.00 0.00 O ATOM 0 H GLY A 12 2.201 -1.605 -5.687 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.100 -2.397 -7.690 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.312 -1.117 -8.590 1.00 0.00 H new ATOM 136 N ASN A 13 3.946 0.717 -7.168 1.00 0.00 N ATOM 137 CA ASN A 13 5.040 1.645 -6.977 1.00 0.00 C ATOM 138 C ASN A 13 5.034 2.020 -5.508 1.00 0.00 C ATOM 139 O ASN A 13 4.892 3.184 -5.140 1.00 0.00 O ATOM 140 CB ASN A 13 4.868 2.886 -7.855 1.00 0.00 C ATOM 141 CG ASN A 13 5.079 2.586 -9.327 1.00 0.00 C ATOM 142 OD1 ASN A 13 4.900 1.453 -9.773 1.00 0.00 O ATOM 143 ND2 ASN A 13 5.462 3.604 -10.089 1.00 0.00 N ATOM 0 H ASN A 13 3.033 1.104 -6.929 1.00 0.00 H new ATOM 0 HA ASN A 13 5.989 1.191 -7.263 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.868 3.295 -7.710 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.575 3.653 -7.538 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.620 3.463 -11.087 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.598 4.527 -9.676 1.00 0.00 H new ATOM 150 N PRO A 14 5.162 0.999 -4.650 1.00 0.00 N ATOM 151 CA PRO A 14 5.149 1.133 -3.205 1.00 0.00 C ATOM 152 C PRO A 14 5.823 2.384 -2.719 1.00 0.00 C ATOM 153 O PRO A 14 6.561 3.038 -3.455 1.00 0.00 O ATOM 154 CB PRO A 14 5.917 -0.101 -2.721 1.00 0.00 C ATOM 155 CG PRO A 14 6.285 -0.852 -3.958 1.00 0.00 C ATOM 156 CD PRO A 14 5.327 -0.399 -5.013 1.00 0.00 C ATOM 0 HA PRO A 14 4.129 1.202 -2.826 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.805 0.185 -2.157 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.302 -0.711 -2.059 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.314 -0.644 -4.250 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.210 -1.928 -3.799 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.732 -0.520 -6.018 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.386 -0.948 -4.980 1.00 0.00 H new ATOM 164 N CYS A 15 5.567 2.702 -1.466 1.00 0.00 N ATOM 165 CA CYS A 15 6.152 3.864 -0.855 1.00 0.00 C ATOM 166 C CYS A 15 7.661 3.764 -0.896 1.00 0.00 C ATOM 167 O CYS A 15 8.298 3.415 0.092 1.00 0.00 O ATOM 168 CB CYS A 15 5.656 4.024 0.574 1.00 0.00 C ATOM 169 SG CYS A 15 4.503 5.418 0.769 1.00 0.00 S ATOM 0 H CYS A 15 4.953 2.165 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 15 5.848 4.748 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.163 3.104 0.888 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.510 4.169 1.236 1.00 0.00 H new ATOM 174 N CYS A 16 8.199 4.093 -2.064 1.00 0.00 N ATOM 175 CA CYS A 16 9.630 4.092 -2.333 1.00 0.00 C ATOM 176 C CYS A 16 10.097 2.759 -2.904 1.00 0.00 C ATOM 177 O CYS A 16 9.798 1.692 -2.372 1.00 0.00 O ATOM 178 CB CYS A 16 10.444 4.522 -1.104 1.00 0.00 C ATOM 179 SG CYS A 16 11.087 6.241 -1.209 1.00 0.00 S ATOM 0 H CYS A 16 7.639 4.374 -2.869 1.00 0.00 H new ATOM 0 HA CYS A 16 9.814 4.841 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.819 4.431 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.282 3.837 -0.976 1.00 0.00 H new ATOM 184 N ASP A 17 10.815 2.849 -4.024 1.00 0.00 N ATOM 185 CA ASP A 17 11.324 1.675 -4.727 1.00 0.00 C ATOM 186 C ASP A 17 12.339 2.068 -5.804 1.00 0.00 C ATOM 187 O ASP A 17 13.267 1.314 -6.095 1.00 0.00 O ATOM 188 CB ASP A 17 10.171 0.899 -5.365 1.00 0.00 C ATOM 189 CG ASP A 17 9.117 1.814 -5.958 1.00 0.00 C ATOM 190 OD1 ASP A 17 9.439 2.546 -6.917 1.00 0.00 O ATOM 191 OD2 ASP A 17 7.970 1.797 -5.464 1.00 0.00 O ATOM 0 H ASP A 17 11.058 3.735 -4.467 1.00 0.00 H new ATOM 0 HA ASP A 17 11.827 1.042 -3.996 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.563 0.247 -6.146 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.710 0.256 -4.615 1.00 0.00 H new ATOM 196 N ALA A 18 12.145 3.241 -6.407 1.00 0.00 N ATOM 197 CA ALA A 18 13.033 3.722 -7.454 1.00 0.00 C ATOM 198 C ALA A 18 12.603 3.162 -8.796 1.00 0.00 C ATOM 199 O ALA A 18 12.212 3.899 -9.701 1.00 0.00 O ATOM 200 CB ALA A 18 14.473 3.337 -7.151 1.00 0.00 C ATOM 0 H ALA A 18 11.377 3.874 -6.184 1.00 0.00 H new ATOM 0 HA ALA A 18 12.973 4.810 -7.493 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.123 3.705 -7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.775 3.778 -6.201 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.554 2.252 -7.090 1.00 0.00 H new ATOM 206 N ALA A 19 12.675 1.847 -8.908 1.00 0.00 N ATOM 207 CA ALA A 19 12.291 1.163 -10.129 1.00 0.00 C ATOM 208 C ALA A 19 12.161 -0.339 -9.895 1.00 0.00 C ATOM 209 O ALA A 19 12.270 -1.137 -10.826 1.00 0.00 O ATOM 210 CB ALA A 19 13.305 1.456 -11.216 1.00 0.00 C ATOM 0 H ALA A 19 12.998 1.229 -8.163 1.00 0.00 H new ATOM 0 HA ALA A 19 11.316 1.531 -10.448 1.00 0.00 H new ATOM 0 HB1 ALA A 19 13.015 0.942 -12.132 1.00 0.00 H new ATOM 0 HB2 ALA A 19 13.342 2.530 -11.399 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.288 1.108 -10.900 1.00 0.00 H new ATOM 216 N THR A 20 11.926 -0.712 -8.641 1.00 0.00 N ATOM 217 CA THR A 20 11.777 -2.110 -8.264 1.00 0.00 C ATOM 218 C THR A 20 11.287 -2.202 -6.828 1.00 0.00 C ATOM 219 O THR A 20 11.723 -1.432 -5.977 1.00 0.00 O ATOM 220 CB THR A 20 13.108 -2.844 -8.411 1.00 0.00 C ATOM 221 OG1 THR A 20 12.969 -4.211 -8.067 1.00 0.00 O ATOM 222 CG2 THR A 20 14.210 -2.263 -7.553 1.00 0.00 C ATOM 0 H THR A 20 11.834 -0.058 -7.864 1.00 0.00 H new ATOM 0 HA THR A 20 11.047 -2.579 -8.924 1.00 0.00 H new ATOM 0 HB THR A 20 13.387 -2.728 -9.458 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.832 -4.664 -8.170 1.00 0.00 H new ATOM 0 HG21 THR A 20 15.128 -2.831 -7.705 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.377 -1.222 -7.831 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.920 -2.316 -6.504 1.00 0.00 H new ATOM 230 N CYS A 21 10.374 -3.131 -6.562 1.00 0.00 N ATOM 231 CA CYS A 21 9.830 -3.291 -5.219 1.00 0.00 C ATOM 232 C CYS A 21 10.950 -3.469 -4.189 1.00 0.00 C ATOM 233 O CYS A 21 11.227 -4.586 -3.755 1.00 0.00 O ATOM 234 CB CYS A 21 8.871 -4.488 -5.155 1.00 0.00 C ATOM 235 SG CYS A 21 7.586 -4.518 -6.453 1.00 0.00 S ATOM 0 H CYS A 21 9.998 -3.780 -7.253 1.00 0.00 H new ATOM 0 HA CYS A 21 9.276 -2.383 -4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.455 -5.406 -5.222 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.382 -4.491 -4.181 1.00 0.00 H new ATOM 240 N LYS A 22 11.586 -2.361 -3.801 1.00 0.00 N ATOM 241 CA LYS A 22 12.677 -2.395 -2.825 1.00 0.00 C ATOM 242 C LYS A 22 12.962 -0.999 -2.266 1.00 0.00 C ATOM 243 O LYS A 22 13.275 -0.074 -3.016 1.00 0.00 O ATOM 244 CB LYS A 22 13.952 -2.950 -3.467 1.00 0.00 C ATOM 245 CG LYS A 22 13.844 -4.399 -3.914 1.00 0.00 C ATOM 246 CD LYS A 22 13.474 -5.316 -2.759 1.00 0.00 C ATOM 247 CE LYS A 22 13.072 -6.696 -3.252 1.00 0.00 C ATOM 248 NZ LYS A 22 12.543 -7.548 -2.152 1.00 0.00 N ATOM 0 H LYS A 22 11.364 -1.428 -4.149 1.00 0.00 H new ATOM 0 HA LYS A 22 12.366 -3.045 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.210 -2.334 -4.328 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.772 -2.861 -2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.094 -4.483 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.793 -4.719 -4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 22 14.320 -5.404 -2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.653 -4.877 -2.193 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.315 -6.597 -4.030 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.934 -7.184 -3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.312 -8.491 -2.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.261 -7.636 -1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.685 -7.112 -1.757 1.00 0.00 H new ATOM 262 N LEU A 23 12.866 -0.857 -0.946 1.00 0.00 N ATOM 263 CA LEU A 23 13.123 0.420 -0.287 1.00 0.00 C ATOM 264 C LEU A 23 13.779 0.210 1.074 1.00 0.00 C ATOM 265 O LEU A 23 13.602 -0.832 1.705 1.00 0.00 O ATOM 266 CB LEU A 23 11.822 1.205 -0.116 1.00 0.00 C ATOM 267 CG LEU A 23 10.807 0.592 0.853 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.448 1.238 0.672 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.707 -0.910 0.651 1.00 0.00 C ATOM 0 H LEU A 23 12.611 -1.613 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 23 13.805 0.990 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.067 2.210 0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.349 1.309 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 23 11.151 0.779 1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.737 0.792 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.525 2.308 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.103 1.080 -0.350 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.980 -1.324 1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 23 10.388 -1.119 -0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.681 -1.367 0.828 1.00 0.00 H new ATOM 281 N ARG A 24 14.531 1.210 1.524 1.00 0.00 N ATOM 282 CA ARG A 24 15.205 1.136 2.814 1.00 0.00 C ATOM 283 C ARG A 24 14.202 1.270 3.955 1.00 0.00 C ATOM 284 O ARG A 24 14.527 1.023 5.117 1.00 0.00 O ATOM 285 CB ARG A 24 16.272 2.227 2.923 1.00 0.00 C ATOM 286 CG ARG A 24 17.138 2.358 1.680 1.00 0.00 C ATOM 287 CD ARG A 24 18.177 3.456 1.838 1.00 0.00 C ATOM 288 NE ARG A 24 17.567 4.778 1.934 1.00 0.00 N ATOM 289 CZ ARG A 24 18.246 5.914 1.808 1.00 0.00 C ATOM 290 NH1 ARG A 24 19.552 5.886 1.581 1.00 0.00 N ATOM 291 NH2 ARG A 24 17.619 7.078 1.908 1.00 0.00 N ATOM 0 H ARG A 24 14.688 2.080 1.015 1.00 0.00 H new ATOM 0 HA ARG A 24 15.688 0.162 2.889 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.784 3.182 3.118 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.911 2.014 3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.637 1.409 1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.508 2.574 0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.772 3.266 2.731 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.860 3.433 0.989 1.00 0.00 H new ATOM 0 HE ARG A 24 16.563 4.834 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.037 4.992 1.503 1.00 0.00 H new ATOM 0 HH12 ARG A 24 20.072 6.758 1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.614 7.103 2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 24 18.141 7.949 1.811 1.00 0.00 H new ATOM 305 N GLN A 25 12.980 1.660 3.611 1.00 0.00 N ATOM 306 CA GLN A 25 11.918 1.825 4.596 1.00 0.00 C ATOM 307 C GLN A 25 10.645 1.129 4.127 1.00 0.00 C ATOM 308 O GLN A 25 9.833 1.716 3.413 1.00 0.00 O ATOM 309 CB GLN A 25 11.643 3.310 4.838 1.00 0.00 C ATOM 310 CG GLN A 25 12.903 4.148 4.974 1.00 0.00 C ATOM 311 CD GLN A 25 13.493 4.536 3.632 1.00 0.00 C ATOM 312 OE1 GLN A 25 13.101 4.006 2.592 1.00 0.00 O ATOM 313 NE2 GLN A 25 14.441 5.465 3.649 1.00 0.00 N ATOM 0 H GLN A 25 12.699 1.869 2.653 1.00 0.00 H new ATOM 0 HA GLN A 25 12.243 1.370 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.045 3.699 4.014 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.046 3.417 5.743 1.00 0.00 H new ATOM 0 HG2 GLN A 25 12.675 5.051 5.541 1.00 0.00 H new ATOM 0 HG3 GLN A 25 13.645 3.591 5.546 1.00 0.00 H new ATOM 0 HE21 GLN A 25 14.735 5.877 4.534 1.00 0.00 H new ATOM 0 HE22 GLN A 25 14.875 5.766 2.777 1.00 0.00 H new ATOM 322 N GLY A 26 10.486 -0.129 4.528 1.00 0.00 N ATOM 323 CA GLY A 26 9.318 -0.900 4.138 1.00 0.00 C ATOM 324 C GLY A 26 8.075 -0.049 3.961 1.00 0.00 C ATOM 325 O GLY A 26 7.633 0.622 4.894 1.00 0.00 O ATOM 0 H GLY A 26 11.149 -0.631 5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.530 -1.422 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.125 -1.662 4.893 1.00 0.00 H new ATOM 329 N ALA A 27 7.511 -0.081 2.758 1.00 0.00 N ATOM 330 CA ALA A 27 6.315 0.682 2.447 1.00 0.00 C ATOM 331 C ALA A 27 5.054 -0.157 2.668 1.00 0.00 C ATOM 332 O ALA A 27 4.082 -0.038 1.924 1.00 0.00 O ATOM 333 CB ALA A 27 6.382 1.173 1.007 1.00 0.00 C ATOM 0 H ALA A 27 7.869 -0.633 1.979 1.00 0.00 H new ATOM 0 HA ALA A 27 6.265 1.540 3.118 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.484 1.745 0.776 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.259 1.807 0.879 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.451 0.318 0.334 1.00 0.00 H new ATOM 339 N GLN A 28 5.082 -1.012 3.690 1.00 0.00 N ATOM 340 CA GLN A 28 3.944 -1.882 4.001 1.00 0.00 C ATOM 341 C GLN A 28 2.640 -1.107 4.061 1.00 0.00 C ATOM 342 O GLN A 28 2.436 -0.292 4.961 1.00 0.00 O ATOM 343 CB GLN A 28 4.141 -2.583 5.339 1.00 0.00 C ATOM 344 CG GLN A 28 5.579 -2.919 5.636 1.00 0.00 C ATOM 345 CD GLN A 28 6.195 -2.001 6.673 1.00 0.00 C ATOM 346 OE1 GLN A 28 7.001 -2.430 7.499 1.00 0.00 O ATOM 347 NE2 GLN A 28 5.819 -0.728 6.635 1.00 0.00 N ATOM 0 H GLN A 28 5.879 -1.122 4.317 1.00 0.00 H new ATOM 0 HA GLN A 28 3.891 -2.616 3.197 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.753 -1.946 6.134 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.552 -3.500 5.350 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.642 -3.949 5.986 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.159 -2.860 4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.148 -0.415 5.933 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.201 -0.063 7.308 1.00 0.00 H new ATOM 356 N CYS A 29 1.752 -1.366 3.112 1.00 0.00 N ATOM 357 CA CYS A 29 0.466 -0.684 3.086 1.00 0.00 C ATOM 358 C CYS A 29 0.684 0.774 3.414 1.00 0.00 C ATOM 359 O CYS A 29 0.034 1.337 4.295 1.00 0.00 O ATOM 360 CB CYS A 29 -0.491 -1.306 4.103 1.00 0.00 C ATOM 361 SG CYS A 29 -1.141 -2.934 3.617 1.00 0.00 S ATOM 0 H CYS A 29 1.896 -2.036 2.357 1.00 0.00 H new ATOM 0 HA CYS A 29 0.024 -0.783 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.025 -1.404 5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.328 -0.626 4.261 1.00 0.00 H new ATOM 366 N ALA A 30 1.627 1.368 2.709 1.00 0.00 N ATOM 367 CA ALA A 30 1.966 2.765 2.935 1.00 0.00 C ATOM 368 C ALA A 30 0.781 3.656 2.598 1.00 0.00 C ATOM 369 O ALA A 30 -0.366 3.254 2.792 1.00 0.00 O ATOM 370 CB ALA A 30 3.184 3.147 2.117 1.00 0.00 C ATOM 0 H ALA A 30 2.171 0.910 1.978 1.00 0.00 H new ATOM 0 HA ALA A 30 2.206 2.905 3.989 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.428 4.194 2.295 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.029 2.523 2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.972 2.998 1.058 1.00 0.00 H new ATOM 376 N GLU A 31 1.042 4.850 2.054 1.00 0.00 N ATOM 377 CA GLU A 31 -0.049 5.739 1.660 1.00 0.00 C ATOM 378 C GLU A 31 -1.118 4.894 0.993 1.00 0.00 C ATOM 379 O GLU A 31 -2.315 5.168 1.081 1.00 0.00 O ATOM 380 CB GLU A 31 0.450 6.823 0.701 1.00 0.00 C ATOM 381 CG GLU A 31 -0.651 7.738 0.192 1.00 0.00 C ATOM 382 CD GLU A 31 -0.224 9.192 0.140 1.00 0.00 C ATOM 383 OE1 GLU A 31 0.811 9.484 -0.494 1.00 0.00 O ATOM 384 OE2 GLU A 31 -0.925 10.038 0.734 1.00 0.00 O ATOM 0 H GLU A 31 1.979 5.215 1.881 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.454 6.243 2.538 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.206 7.424 1.207 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.938 6.347 -0.150 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.954 7.416 -0.804 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.525 7.643 0.837 1.00 0.00 H new ATOM 391 N GLY A 32 -0.641 3.831 0.361 1.00 0.00 N ATOM 392 CA GLY A 32 -1.494 2.879 -0.296 1.00 0.00 C ATOM 393 C GLY A 32 -0.929 1.485 -0.155 1.00 0.00 C ATOM 394 O GLY A 32 -0.397 1.131 0.897 1.00 0.00 O ATOM 0 H GLY A 32 0.353 3.613 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.494 2.919 0.135 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.591 3.135 -1.351 1.00 0.00 H new ATOM 398 N LEU A 33 -1.026 0.696 -1.208 1.00 0.00 N ATOM 399 CA LEU A 33 -0.498 -0.659 -1.179 1.00 0.00 C ATOM 400 C LEU A 33 1.030 -0.667 -1.381 1.00 0.00 C ATOM 401 O LEU A 33 1.656 0.387 -1.474 1.00 0.00 O ATOM 402 CB LEU A 33 -1.185 -1.498 -2.259 1.00 0.00 C ATOM 403 CG LEU A 33 -1.260 -3.001 -1.989 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.198 -3.727 -2.791 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.122 -3.299 -0.496 1.00 0.00 C ATOM 0 H LEU A 33 -1.462 0.965 -2.090 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.703 -1.091 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.199 -1.122 -2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.659 -1.343 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.239 -3.361 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.260 -4.797 -2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.358 -3.546 -3.854 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.788 -3.361 -2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.179 -4.375 -0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.162 -2.928 -0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.927 -2.806 0.049 1.00 0.00 H new ATOM 417 N CYS A 34 1.619 -1.867 -1.439 1.00 0.00 N ATOM 418 CA CYS A 34 3.061 -2.039 -1.627 1.00 0.00 C ATOM 419 C CYS A 34 3.346 -3.384 -2.295 1.00 0.00 C ATOM 420 O CYS A 34 2.478 -4.252 -2.345 1.00 0.00 O ATOM 421 CB CYS A 34 3.775 -1.959 -0.278 1.00 0.00 C ATOM 422 SG CYS A 34 5.543 -2.409 -0.308 1.00 0.00 S ATOM 0 H CYS A 34 1.107 -2.746 -1.357 1.00 0.00 H new ATOM 0 HA CYS A 34 3.433 -1.242 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.681 -0.943 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.262 -2.614 0.426 1.00 0.00 H new ATOM 427 N CYS A 35 4.558 -3.559 -2.813 1.00 0.00 N ATOM 428 CA CYS A 35 4.918 -4.812 -3.475 1.00 0.00 C ATOM 429 C CYS A 35 6.292 -5.328 -3.046 1.00 0.00 C ATOM 430 O CYS A 35 6.651 -6.468 -3.343 1.00 0.00 O ATOM 431 CB CYS A 35 4.885 -4.660 -5.003 1.00 0.00 C ATOM 432 SG CYS A 35 6.057 -3.428 -5.674 1.00 0.00 S ATOM 0 H CYS A 35 5.300 -2.860 -2.789 1.00 0.00 H new ATOM 0 HA CYS A 35 4.172 -5.544 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.099 -5.628 -5.455 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.875 -4.383 -5.305 1.00 0.00 H new ATOM 437 N ASP A 36 7.058 -4.493 -2.361 1.00 0.00 N ATOM 438 CA ASP A 36 8.395 -4.881 -1.911 1.00 0.00 C ATOM 439 C ASP A 36 8.335 -5.701 -0.637 1.00 0.00 C ATOM 440 O ASP A 36 7.266 -5.897 -0.054 1.00 0.00 O ATOM 441 CB ASP A 36 9.267 -3.649 -1.658 1.00 0.00 C ATOM 442 CG ASP A 36 8.757 -2.416 -2.365 1.00 0.00 C ATOM 443 OD1 ASP A 36 8.071 -2.569 -3.390 1.00 0.00 O ATOM 444 OD2 ASP A 36 9.044 -1.296 -1.893 1.00 0.00 O ATOM 0 H ASP A 36 6.783 -3.545 -2.103 1.00 0.00 H new ATOM 0 HA ASP A 36 8.832 -5.484 -2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.312 -3.455 -0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.285 -3.856 -1.988 1.00 0.00 H new ATOM 449 N GLN A 37 9.502 -6.147 -0.185 1.00 0.00 N ATOM 450 CA GLN A 37 9.591 -6.909 1.042 1.00 0.00 C ATOM 451 C GLN A 37 8.915 -6.136 2.164 1.00 0.00 C ATOM 452 O GLN A 37 8.552 -6.712 3.190 1.00 0.00 O ATOM 453 CB GLN A 37 11.052 -7.190 1.399 1.00 0.00 C ATOM 454 CG GLN A 37 11.655 -8.350 0.624 1.00 0.00 C ATOM 455 CD GLN A 37 13.167 -8.399 0.733 1.00 0.00 C ATOM 456 OE1 GLN A 37 13.880 -7.910 -0.143 1.00 0.00 O ATOM 457 NE2 GLN A 37 13.664 -8.992 1.812 1.00 0.00 N ATOM 0 H GLN A 37 10.395 -5.991 -0.653 1.00 0.00 H new ATOM 0 HA GLN A 37 9.087 -7.865 0.904 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.642 -6.293 1.212 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.123 -7.401 2.466 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.237 -9.286 0.994 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.372 -8.267 -0.425 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.036 -9.384 2.514 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.674 -9.056 1.939 1.00 0.00 H new ATOM 466 N CYS A 38 8.753 -4.821 1.945 1.00 0.00 N ATOM 467 CA CYS A 38 8.118 -3.927 2.910 1.00 0.00 C ATOM 468 C CYS A 38 7.276 -4.702 3.913 1.00 0.00 C ATOM 469 O CYS A 38 7.413 -4.511 5.118 1.00 0.00 O ATOM 470 CB CYS A 38 7.244 -2.880 2.182 1.00 0.00 C ATOM 471 SG CYS A 38 5.775 -3.568 1.344 1.00 0.00 S ATOM 0 H CYS A 38 9.061 -4.354 1.092 1.00 0.00 H new ATOM 0 HA CYS A 38 8.909 -3.413 3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.917 -2.133 2.905 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.858 -2.363 1.445 1.00 0.00 H new ATOM 476 N ARG A 39 6.414 -5.578 3.396 1.00 0.00 N ATOM 477 CA ARG A 39 5.524 -6.385 4.225 1.00 0.00 C ATOM 478 C ARG A 39 4.161 -5.710 4.294 1.00 0.00 C ATOM 479 O ARG A 39 3.948 -4.680 3.654 1.00 0.00 O ATOM 480 CB ARG A 39 6.094 -6.588 5.633 1.00 0.00 C ATOM 481 CG ARG A 39 5.648 -7.885 6.289 1.00 0.00 C ATOM 482 CD ARG A 39 6.835 -8.748 6.688 1.00 0.00 C ATOM 483 NE ARG A 39 7.604 -9.195 5.528 1.00 0.00 N ATOM 484 CZ ARG A 39 8.702 -8.588 5.081 1.00 0.00 C ATOM 485 NH1 ARG A 39 9.171 -7.505 5.688 1.00 0.00 N ATOM 486 NH2 ARG A 39 9.336 -9.068 4.019 1.00 0.00 N ATOM 0 H ARG A 39 6.315 -5.746 2.395 1.00 0.00 H new ATOM 0 HA ARG A 39 5.425 -7.372 3.772 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.183 -6.573 5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.793 -5.750 6.262 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.048 -7.660 7.171 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.009 -8.440 5.602 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.484 -8.184 7.357 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.481 -9.616 7.244 1.00 0.00 H new ATOM 0 HE ARG A 39 7.279 -10.024 5.030 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.690 -7.130 6.505 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.013 -7.048 5.337 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.982 -9.900 3.547 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.177 -8.605 3.675 1.00 0.00 H new ATOM 500 N PHE A 40 3.231 -6.286 5.044 1.00 0.00 N ATOM 501 CA PHE A 40 1.894 -5.710 5.143 1.00 0.00 C ATOM 502 C PHE A 40 1.215 -6.077 6.459 1.00 0.00 C ATOM 503 O PHE A 40 1.726 -6.887 7.232 1.00 0.00 O ATOM 504 CB PHE A 40 1.052 -6.155 3.948 1.00 0.00 C ATOM 505 CG PHE A 40 1.743 -5.915 2.634 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.727 -6.783 2.186 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.431 -4.809 1.859 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.383 -6.556 0.996 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.086 -4.577 0.668 1.00 0.00 C ATOM 510 CZ PHE A 40 3.065 -5.451 0.235 1.00 0.00 C ATOM 0 H PHE A 40 3.372 -7.139 5.586 1.00 0.00 H new ATOM 0 HA PHE A 40 1.988 -4.624 5.128 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.822 -7.216 4.045 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.102 -5.621 3.958 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.983 -7.649 2.778 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.667 -4.122 2.191 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.146 -7.243 0.660 1.00 0.00 H new ATOM 0 HE2 PHE A 40 1.834 -3.712 0.073 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.580 -5.269 -0.697 1.00 0.00 H new ATOM 520 N MET A 41 0.074 -5.444 6.717 1.00 0.00 N ATOM 521 CA MET A 41 -0.667 -5.661 7.947 1.00 0.00 C ATOM 522 C MET A 41 -1.622 -6.850 7.865 1.00 0.00 C ATOM 523 O MET A 41 -1.348 -7.905 8.435 1.00 0.00 O ATOM 524 CB MET A 41 -1.452 -4.405 8.311 1.00 0.00 C ATOM 525 CG MET A 41 -1.133 -3.866 9.696 1.00 0.00 C ATOM 526 SD MET A 41 -1.833 -4.878 11.014 1.00 0.00 S ATOM 527 CE MET A 41 -1.147 -4.074 12.460 1.00 0.00 C ATOM 0 H MET A 41 -0.357 -4.772 6.082 1.00 0.00 H new ATOM 0 HA MET A 41 0.068 -5.888 8.719 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.244 -3.631 7.573 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.518 -4.624 8.252 1.00 0.00 H new ATOM 0 HG2 MET A 41 -0.051 -3.812 9.820 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.515 -2.849 9.783 1.00 0.00 H new ATOM 0 HE1 MET A 41 -1.490 -4.587 13.359 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.059 -4.110 12.414 1.00 0.00 H new ATOM 0 HE3 MET A 41 -1.475 -3.035 12.488 1.00 0.00 H new ATOM 537 N LYS A 42 -2.759 -6.654 7.184 1.00 0.00 N ATOM 538 CA LYS A 42 -3.782 -7.692 7.055 1.00 0.00 C ATOM 539 C LYS A 42 -4.861 -7.496 8.112 1.00 0.00 C ATOM 540 O LYS A 42 -5.591 -8.427 8.453 1.00 0.00 O ATOM 541 CB LYS A 42 -3.178 -9.092 7.181 1.00 0.00 C ATOM 542 CG LYS A 42 -1.947 -9.301 6.317 1.00 0.00 C ATOM 543 CD LYS A 42 -2.297 -10.047 5.043 1.00 0.00 C ATOM 544 CE LYS A 42 -1.700 -11.443 5.031 1.00 0.00 C ATOM 545 NZ LYS A 42 -1.039 -11.754 3.734 1.00 0.00 N ATOM 0 H LYS A 42 -2.991 -5.780 6.713 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.225 -7.604 6.063 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.916 -9.273 8.223 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.932 -9.830 6.909 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.505 -8.336 6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.197 -9.860 6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.381 -10.113 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.933 -9.487 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.974 -11.534 5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.485 -12.175 5.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.173 -12.760 3.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.460 -11.172 2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.022 -11.547 3.804 1.00 0.00 H new ATOM 559 N GLU A 43 -4.954 -6.274 8.628 1.00 0.00 N ATOM 560 CA GLU A 43 -5.940 -5.944 9.648 1.00 0.00 C ATOM 561 C GLU A 43 -6.507 -4.544 9.428 1.00 0.00 C ATOM 562 O GLU A 43 -5.959 -3.556 9.916 1.00 0.00 O ATOM 563 CB GLU A 43 -5.317 -6.040 11.041 1.00 0.00 C ATOM 564 CG GLU A 43 -6.130 -5.344 12.120 1.00 0.00 C ATOM 565 CD GLU A 43 -6.456 -6.257 13.286 1.00 0.00 C ATOM 566 OE1 GLU A 43 -5.649 -6.315 14.237 1.00 0.00 O ATOM 567 OE2 GLU A 43 -7.518 -6.914 13.247 1.00 0.00 O ATOM 0 H GLU A 43 -4.356 -5.495 8.354 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.756 -6.663 9.572 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.201 -7.091 11.306 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.318 -5.606 11.014 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.577 -4.479 12.485 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.057 -4.970 11.686 1.00 0.00 H new ATOM 574 N GLY A 44 -7.614 -4.474 8.697 1.00 0.00 N ATOM 575 CA GLY A 44 -8.256 -3.202 8.426 1.00 0.00 C ATOM 576 C GLY A 44 -7.285 -2.042 8.317 1.00 0.00 C ATOM 577 O GLY A 44 -7.403 -1.070 9.063 1.00 0.00 O ATOM 0 H GLY A 44 -8.081 -5.282 8.285 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.821 -3.280 7.497 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.974 -2.991 9.219 1.00 0.00 H new ATOM 581 N THR A 45 -6.335 -2.110 7.381 1.00 0.00 N ATOM 582 CA THR A 45 -5.393 -1.005 7.218 1.00 0.00 C ATOM 583 C THR A 45 -5.736 -0.211 5.948 1.00 0.00 C ATOM 584 O THR A 45 -6.854 0.291 5.833 1.00 0.00 O ATOM 585 CB THR A 45 -3.932 -1.508 7.278 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.124 -0.986 6.242 1.00 0.00 O ATOM 587 CG2 THR A 45 -3.811 -3.013 7.242 1.00 0.00 C ATOM 0 H THR A 45 -6.200 -2.894 6.743 1.00 0.00 H new ATOM 0 HA THR A 45 -5.488 -0.309 8.051 1.00 0.00 H new ATOM 0 HB THR A 45 -3.577 -1.142 8.241 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.213 -1.336 6.330 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.759 -3.295 7.287 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.338 -3.441 8.095 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.248 -3.391 6.318 1.00 0.00 H new ATOM 595 N ILE A 46 -4.817 -0.081 5.001 1.00 0.00 N ATOM 596 CA ILE A 46 -5.106 0.668 3.788 1.00 0.00 C ATOM 597 C ILE A 46 -4.377 0.080 2.579 1.00 0.00 C ATOM 598 O ILE A 46 -3.165 0.238 2.432 1.00 0.00 O ATOM 599 CB ILE A 46 -4.764 2.176 3.971 1.00 0.00 C ATOM 600 CG1 ILE A 46 -6.045 3.010 3.900 1.00 0.00 C ATOM 601 CG2 ILE A 46 -3.745 2.677 2.951 1.00 0.00 C ATOM 602 CD1 ILE A 46 -6.286 3.855 5.131 1.00 0.00 C ATOM 0 H ILE A 46 -3.879 -0.478 5.048 1.00 0.00 H new ATOM 0 HA ILE A 46 -6.176 0.585 3.596 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.305 2.288 4.953 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.997 3.660 3.027 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.895 2.343 3.755 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.544 3.734 3.126 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.819 2.110 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.142 2.545 1.945 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.211 4.419 5.010 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -6.366 3.209 6.006 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -5.455 4.547 5.266 1.00 0.00 H new ATOM 614 N CYS A 47 -5.130 -0.585 1.708 1.00 0.00 N ATOM 615 CA CYS A 47 -4.561 -1.176 0.504 1.00 0.00 C ATOM 616 C CYS A 47 -4.733 -0.240 -0.687 1.00 0.00 C ATOM 617 O CYS A 47 -4.525 -0.643 -1.831 1.00 0.00 O ATOM 618 CB CYS A 47 -5.208 -2.520 0.199 1.00 0.00 C ATOM 619 SG CYS A 47 -4.391 -3.419 -1.151 1.00 0.00 S ATOM 0 H CYS A 47 -6.134 -0.727 1.814 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.497 -1.333 0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.192 -3.136 1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.255 -2.361 -0.060 1.00 0.00 H new ATOM 624 N ARG A 48 -5.123 1.005 -0.392 1.00 0.00 N ATOM 625 CA ARG A 48 -5.347 2.041 -1.413 1.00 0.00 C ATOM 626 C ARG A 48 -4.871 1.607 -2.795 1.00 0.00 C ATOM 627 O ARG A 48 -3.670 1.534 -3.056 1.00 0.00 O ATOM 628 CB ARG A 48 -4.645 3.346 -1.023 1.00 0.00 C ATOM 629 CG ARG A 48 -4.854 3.752 0.425 1.00 0.00 C ATOM 630 CD ARG A 48 -5.528 5.110 0.531 1.00 0.00 C ATOM 631 NE ARG A 48 -4.592 6.204 0.290 1.00 0.00 N ATOM 632 CZ ARG A 48 -4.956 7.399 -0.163 1.00 0.00 C ATOM 633 NH1 ARG A 48 -6.232 7.651 -0.423 1.00 0.00 N ATOM 634 NH2 ARG A 48 -4.046 8.344 -0.357 1.00 0.00 N ATOM 0 H ARG A 48 -5.293 1.325 0.561 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.424 2.201 -1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.576 3.241 -1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.004 4.147 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.463 3.002 0.930 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.893 3.781 0.938 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -6.345 5.167 -0.188 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.968 5.220 1.522 1.00 0.00 H new ATOM 0 HE ARG A 48 -3.603 6.042 0.480 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.935 6.927 -0.275 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.510 8.569 -0.771 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.064 8.154 -0.158 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -4.328 9.260 -0.705 1.00 0.00 H new ATOM 648 N ARG A 49 -5.824 1.321 -3.677 1.00 0.00 N ATOM 649 CA ARG A 49 -5.505 0.896 -5.034 1.00 0.00 C ATOM 650 C ARG A 49 -5.062 2.080 -5.888 1.00 0.00 C ATOM 651 O ARG A 49 -4.615 1.907 -7.022 1.00 0.00 O ATOM 652 CB ARG A 49 -6.715 0.215 -5.676 1.00 0.00 C ATOM 653 CG ARG A 49 -8.038 0.883 -5.338 1.00 0.00 C ATOM 654 CD ARG A 49 -9.052 0.707 -6.456 1.00 0.00 C ATOM 655 NE ARG A 49 -10.320 0.173 -5.965 1.00 0.00 N ATOM 656 CZ ARG A 49 -10.458 -1.049 -5.461 1.00 0.00 C ATOM 657 NH1 ARG A 49 -9.411 -1.859 -5.384 1.00 0.00 N ATOM 658 NH2 ARG A 49 -11.643 -1.462 -5.034 1.00 0.00 N ATOM 0 H ARG A 49 -6.822 1.376 -3.476 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.682 0.184 -4.979 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -6.586 0.209 -6.758 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.750 -0.826 -5.353 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -8.435 0.460 -4.415 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.875 1.945 -5.157 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.227 1.667 -6.942 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.645 0.036 -7.213 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.145 0.771 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.498 -1.545 -5.712 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.519 -2.796 -4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.451 -0.842 -5.092 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -11.747 -2.400 -4.647 1.00 0.00 H new ATOM 756 N ASP A 56 -9.112 4.412 -2.860 1.00 0.00 N ATOM 757 CA ASP A 56 -8.563 3.945 -1.592 1.00 0.00 C ATOM 758 C ASP A 56 -8.830 2.458 -1.403 1.00 0.00 C ATOM 759 O ASP A 56 -9.149 1.747 -2.356 1.00 0.00 O ATOM 760 CB ASP A 56 -9.167 4.732 -0.428 1.00 0.00 C ATOM 761 CG ASP A 56 -9.325 6.206 -0.744 1.00 0.00 C ATOM 762 OD1 ASP A 56 -10.209 6.548 -1.557 1.00 0.00 O ATOM 763 OD2 ASP A 56 -8.566 7.019 -0.176 1.00 0.00 O ATOM 0 HA ASP A 56 -7.485 4.107 -1.610 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.140 4.311 -0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.533 4.618 0.451 1.00 0.00 H new ATOM 768 N ASP A 57 -8.698 1.999 -0.165 1.00 0.00 N ATOM 769 CA ASP A 57 -8.927 0.596 0.161 1.00 0.00 C ATOM 770 C ASP A 57 -8.223 0.208 1.457 1.00 0.00 C ATOM 771 O ASP A 57 -7.185 0.770 1.804 1.00 0.00 O ATOM 772 CB ASP A 57 -8.444 -0.301 -0.980 1.00 0.00 C ATOM 773 CG ASP A 57 -9.587 -0.821 -1.830 1.00 0.00 C ATOM 774 OD1 ASP A 57 -10.645 -0.159 -1.871 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.424 -1.891 -2.453 1.00 0.00 O ATOM 0 H ASP A 57 -8.433 2.578 0.632 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.999 0.457 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.752 0.258 -1.610 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.890 -1.144 -0.566 1.00 0.00 H new ATOM 780 N TYR A 58 -8.792 -0.768 2.159 1.00 0.00 N ATOM 781 CA TYR A 58 -8.221 -1.254 3.412 1.00 0.00 C ATOM 782 C TYR A 58 -7.173 -2.319 3.136 1.00 0.00 C ATOM 783 O TYR A 58 -7.003 -2.744 1.995 1.00 0.00 O ATOM 784 CB TYR A 58 -9.313 -1.806 4.329 1.00 0.00 C ATOM 785 CG TYR A 58 -10.052 -0.731 5.090 1.00 0.00 C ATOM 786 CD1 TYR A 58 -10.459 0.435 4.457 1.00 0.00 C ATOM 787 CD2 TYR A 58 -10.335 -0.878 6.442 1.00 0.00 C ATOM 788 CE1 TYR A 58 -11.129 1.426 5.147 1.00 0.00 C ATOM 789 CE2 TYR A 58 -11.006 0.108 7.140 1.00 0.00 C ATOM 790 CZ TYR A 58 -11.401 1.258 6.488 1.00 0.00 C ATOM 791 OH TYR A 58 -12.069 2.242 7.180 1.00 0.00 O ATOM 0 H TYR A 58 -9.652 -1.240 1.880 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.743 -0.415 3.918 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -10.026 -2.375 3.732 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.865 -2.501 5.039 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.248 0.570 3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.026 -1.776 6.955 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.438 2.328 4.639 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.220 -0.021 8.191 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.181 1.966 8.114 1.00 0.00 H new ATOM 801 N CYS A 59 -6.450 -2.733 4.171 1.00 0.00 N ATOM 802 CA CYS A 59 -5.399 -3.725 3.997 1.00 0.00 C ATOM 803 C CYS A 59 -5.668 -5.035 4.743 1.00 0.00 C ATOM 804 O CYS A 59 -5.319 -5.188 5.913 1.00 0.00 O ATOM 805 CB CYS A 59 -4.061 -3.132 4.424 1.00 0.00 C ATOM 806 SG CYS A 59 -3.043 -2.532 3.036 1.00 0.00 S ATOM 0 H CYS A 59 -6.571 -2.401 5.128 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.375 -3.982 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.244 -2.306 5.112 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.499 -3.887 4.974 1.00 0.00 H new ATOM 811 N ASN A 60 -6.267 -5.988 4.034 1.00 0.00 N ATOM 812 CA ASN A 60 -6.570 -7.316 4.578 1.00 0.00 C ATOM 813 C ASN A 60 -6.087 -8.385 3.603 1.00 0.00 C ATOM 814 O ASN A 60 -6.274 -8.252 2.394 1.00 0.00 O ATOM 815 CB ASN A 60 -8.068 -7.457 4.820 1.00 0.00 C ATOM 816 CG ASN A 60 -8.646 -6.181 5.377 1.00 0.00 C ATOM 817 OD1 ASN A 60 -9.780 -5.807 5.077 1.00 0.00 O ATOM 818 ND2 ASN A 60 -7.856 -5.505 6.199 1.00 0.00 N ATOM 0 H ASN A 60 -6.558 -5.865 3.064 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.055 -7.441 5.531 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.569 -7.710 3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.253 -8.278 5.513 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.180 -4.632 6.615 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.924 -5.858 6.416 1.00 0.00 H new ATOM 825 N GLY A 61 -5.426 -9.422 4.114 1.00 0.00 N ATOM 826 CA GLY A 61 -4.898 -10.443 3.226 1.00 0.00 C ATOM 827 C GLY A 61 -4.035 -9.800 2.158 1.00 0.00 C ATOM 828 O GLY A 61 -3.810 -10.363 1.086 1.00 0.00 O ATOM 0 H GLY A 61 -5.249 -9.572 5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.311 -11.164 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.717 -10.993 2.762 1.00 0.00 H new ATOM 832 N ILE A 62 -3.587 -8.585 2.460 1.00 0.00 N ATOM 833 CA ILE A 62 -2.782 -7.794 1.542 1.00 0.00 C ATOM 834 C ILE A 62 -1.288 -8.019 1.680 1.00 0.00 C ATOM 835 O ILE A 62 -0.600 -7.262 2.359 1.00 0.00 O ATOM 836 CB ILE A 62 -3.058 -6.288 1.711 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.545 -5.737 3.054 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.540 -6.015 1.577 1.00 0.00 C ATOM 839 CD1 ILE A 62 -2.392 -6.748 4.171 1.00 0.00 C ATOM 0 H ILE A 62 -3.774 -8.123 3.350 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.083 -8.134 0.551 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.511 -5.773 0.921 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -1.578 -5.263 2.884 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.228 -4.956 3.388 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.726 -4.948 1.698 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.881 -6.333 0.592 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.082 -6.567 2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.025 -6.247 5.067 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.358 -7.207 4.382 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.683 -7.519 3.870 1.00 0.00 H new ATOM 851 N SER A 63 -0.777 -9.018 0.986 1.00 0.00 N ATOM 852 CA SER A 63 0.653 -9.275 0.994 1.00 0.00 C ATOM 853 C SER A 63 1.262 -8.620 -0.233 1.00 0.00 C ATOM 854 O SER A 63 2.141 -9.177 -0.890 1.00 0.00 O ATOM 855 CB SER A 63 0.935 -10.767 1.005 1.00 0.00 C ATOM 856 OG SER A 63 0.788 -11.329 -0.288 1.00 0.00 O ATOM 0 H SER A 63 -1.324 -9.661 0.414 1.00 0.00 H new ATOM 0 HA SER A 63 1.098 -8.856 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.947 -10.945 1.368 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.256 -11.262 1.699 1.00 0.00 H new ATOM 0 HG SER A 63 1.484 -10.974 -0.880 1.00 0.00 H new ATOM 862 N ALA A 64 0.737 -7.432 -0.522 1.00 0.00 N ATOM 863 CA ALA A 64 1.127 -6.615 -1.659 1.00 0.00 C ATOM 864 C ALA A 64 -0.029 -6.530 -2.653 1.00 0.00 C ATOM 865 O ALA A 64 0.165 -6.276 -3.842 1.00 0.00 O ATOM 866 CB ALA A 64 2.392 -7.119 -2.332 1.00 0.00 C ATOM 0 H ALA A 64 0.008 -7.002 0.047 1.00 0.00 H new ATOM 0 HA ALA A 64 1.356 -5.616 -1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.638 -6.473 -3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.214 -7.110 -1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.233 -8.136 -2.689 1.00 0.00 H new ATOM 872 N GLY A 65 -1.237 -6.739 -2.132 1.00 0.00 N ATOM 873 CA GLY A 65 -2.444 -6.681 -2.936 1.00 0.00 C ATOM 874 C GLY A 65 -3.638 -6.271 -2.094 1.00 0.00 C ATOM 875 O GLY A 65 -3.486 -5.986 -0.910 1.00 0.00 O ATOM 0 H GLY A 65 -1.400 -6.951 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.308 -5.971 -3.752 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.631 -7.655 -3.389 1.00 0.00 H new ATOM 879 N CYS A 66 -4.826 -6.232 -2.686 1.00 0.00 N ATOM 880 CA CYS A 66 -6.021 -5.841 -1.941 1.00 0.00 C ATOM 881 C CYS A 66 -7.002 -6.999 -1.802 1.00 0.00 C ATOM 882 O CYS A 66 -7.158 -7.811 -2.714 1.00 0.00 O ATOM 883 CB CYS A 66 -6.703 -4.649 -2.614 1.00 0.00 C ATOM 884 SG CYS A 66 -5.648 -3.174 -2.720 1.00 0.00 S ATOM 0 H CYS A 66 -4.989 -6.463 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.704 -5.552 -0.939 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.012 -4.937 -3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.608 -4.399 -2.061 1.00 0.00 H new ATOM 889 N PRO A 67 -7.678 -7.082 -0.644 1.00 0.00 N ATOM 890 CA PRO A 67 -8.658 -8.135 -0.359 1.00 0.00 C ATOM 891 C PRO A 67 -9.683 -8.290 -1.478 1.00 0.00 C ATOM 892 O PRO A 67 -9.484 -7.801 -2.590 1.00 0.00 O ATOM 893 CB PRO A 67 -9.344 -7.660 0.933 1.00 0.00 C ATOM 894 CG PRO A 67 -8.894 -6.249 1.133 1.00 0.00 C ATOM 895 CD PRO A 67 -7.547 -6.154 0.485 1.00 0.00 C ATOM 0 HA PRO A 67 -8.183 -9.112 -0.266 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.429 -7.716 0.844 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -9.061 -8.285 1.780 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.595 -5.547 0.682 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.836 -6.004 2.193 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -7.325 -5.139 0.154 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.747 -6.450 1.164 1.00 0.00 H new ATOM 903 N ARG A 68 -10.782 -8.973 -1.175 1.00 0.00 N ATOM 904 CA ARG A 68 -11.840 -9.193 -2.155 1.00 0.00 C ATOM 905 C ARG A 68 -13.139 -8.525 -1.715 1.00 0.00 C ATOM 906 O ARG A 68 -14.223 -8.895 -2.167 1.00 0.00 O ATOM 907 CB ARG A 68 -12.068 -10.692 -2.362 1.00 0.00 C ATOM 908 CG ARG A 68 -10.803 -11.457 -2.716 1.00 0.00 C ATOM 909 CD ARG A 68 -11.069 -12.513 -3.776 1.00 0.00 C ATOM 910 NE ARG A 68 -9.887 -13.325 -4.051 1.00 0.00 N ATOM 911 CZ ARG A 68 -8.872 -12.917 -4.805 1.00 0.00 C ATOM 912 NH1 ARG A 68 -8.895 -11.711 -5.356 1.00 0.00 N ATOM 913 NH2 ARG A 68 -7.832 -13.714 -5.010 1.00 0.00 N ATOM 0 H ARG A 68 -10.963 -9.384 -0.259 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.525 -8.746 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -12.496 -11.115 -1.453 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.802 -10.833 -3.155 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.045 -10.762 -3.076 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -10.401 -11.932 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.883 -13.159 -3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -11.397 -12.028 -4.695 1.00 0.00 H new ATOM 0 HE ARG A 68 -9.838 -14.258 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -9.693 -11.095 -5.201 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -8.115 -11.400 -5.935 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -7.810 -14.643 -4.588 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -7.054 -13.398 -5.589 1.00 0.00 H new ATOM 927 N ASN A 69 -13.023 -7.539 -0.831 1.00 0.00 N ATOM 928 CA ASN A 69 -14.189 -6.820 -0.330 1.00 0.00 C ATOM 929 C ASN A 69 -14.093 -5.332 -0.654 1.00 0.00 C ATOM 930 O ASN A 69 -13.007 -4.808 -0.899 1.00 0.00 O ATOM 931 CB ASN A 69 -14.325 -7.017 1.181 1.00 0.00 C ATOM 932 CG ASN A 69 -14.584 -8.463 1.555 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.696 -8.828 1.937 1.00 0.00 O ATOM 934 ND2 ASN A 69 -13.555 -9.296 1.446 1.00 0.00 N ATOM 0 H ASN A 69 -12.134 -7.220 -0.447 1.00 0.00 H new ATOM 0 HA ASN A 69 -15.073 -7.224 -0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -13.414 -6.675 1.673 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.140 -6.397 1.553 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -13.669 -10.281 1.683 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -12.651 -8.950 1.125 1.00 0.00 H new ATOM 941 N PRO A 70 -15.238 -4.633 -0.659 1.00 0.00 N ATOM 942 CA PRO A 70 -15.290 -3.198 -0.954 1.00 0.00 C ATOM 943 C PRO A 70 -14.734 -2.350 0.185 1.00 0.00 C ATOM 944 O PRO A 70 -14.459 -2.857 1.273 1.00 0.00 O ATOM 945 CB PRO A 70 -16.785 -2.931 -1.138 1.00 0.00 C ATOM 946 CG PRO A 70 -17.457 -3.974 -0.314 1.00 0.00 C ATOM 947 CD PRO A 70 -16.573 -5.191 -0.376 1.00 0.00 C ATOM 0 HA PRO A 70 -14.685 -2.938 -1.822 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -17.053 -1.929 -0.804 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -17.075 -3.006 -2.186 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -17.583 -3.636 0.715 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.452 -4.195 -0.701 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.586 -5.745 0.563 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.894 -5.881 -1.157 1.00 0.00 H new ATOM 955 N PHE A 71 -14.572 -1.056 -0.073 1.00 0.00 N ATOM 956 CA PHE A 71 -14.049 -0.136 0.931 1.00 0.00 C ATOM 957 C PHE A 71 -14.399 1.306 0.579 1.00 0.00 C ATOM 958 O PHE A 71 -15.223 1.935 1.242 1.00 0.00 O ATOM 959 CB PHE A 71 -12.533 -0.290 1.053 1.00 0.00 C ATOM 960 CG PHE A 71 -12.091 -1.705 1.294 1.00 0.00 C ATOM 961 CD1 PHE A 71 -12.255 -2.294 2.538 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.511 -2.446 0.277 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.849 -3.596 2.762 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.104 -3.749 0.495 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.273 -4.324 1.740 1.00 0.00 C ATOM 0 H PHE A 71 -14.795 -0.621 -0.968 1.00 0.00 H new ATOM 0 HA PHE A 71 -14.509 -0.380 1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -12.064 0.078 0.141 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -12.177 0.337 1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -12.705 -1.729 3.341 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.375 -2.000 -0.697 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.982 -4.044 3.736 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.655 -4.317 -0.306 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.955 -5.341 1.913 1.00 0.00 H new ATOM 975 N HIS A 72 -13.767 1.823 -0.470 1.00 0.00 N ATOM 976 CA HIS A 72 -14.012 3.191 -0.911 1.00 0.00 C ATOM 977 C HIS A 72 -14.854 3.210 -2.183 1.00 0.00 C ATOM 978 O HIS A 72 -14.973 4.241 -2.845 1.00 0.00 O ATOM 979 CB HIS A 72 -12.687 3.917 -1.152 1.00 0.00 C ATOM 980 CG HIS A 72 -12.849 5.377 -1.440 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.673 5.921 -2.695 1.00 0.00 N ATOM 982 CD2 HIS A 72 -13.173 6.411 -0.627 1.00 0.00 C ATOM 983 CE1 HIS A 72 -12.881 7.225 -2.642 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.186 7.547 -1.398 1.00 0.00 N ATOM 0 H HIS A 72 -13.082 1.315 -1.030 1.00 0.00 H new ATOM 0 HA HIS A 72 -14.563 3.706 -0.124 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -12.051 3.796 -0.275 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.170 3.445 -1.988 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -13.382 6.353 0.431 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -12.813 7.910 -3.474 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -13.397 8.487 -1.064 1.00 0.00 H new ATOM 993 N ALA A 73 -15.436 2.063 -2.518 1.00 0.00 N ATOM 994 CA ALA A 73 -16.266 1.947 -3.711 1.00 0.00 C ATOM 995 C ALA A 73 -17.715 2.315 -3.408 1.00 0.00 C ATOM 996 O ALA A 73 -18.236 3.247 -4.056 1.00 0.00 O ATOM 997 CB ALA A 73 -16.184 0.537 -4.275 1.00 0.00 C ATOM 998 OXT ALA A 73 -18.317 1.666 -2.527 1.00 0.00 O ATOM 0 H ALA A 73 -15.348 1.201 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 73 -15.889 2.647 -4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -16.808 0.464 -5.165 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -15.151 0.309 -4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -16.534 -0.175 -3.527 1.00 0.00 H new