USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 LYS NZ :NH3+ 151:sc= 1.21 (180deg=-0.0945) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.226 USER MOD Single : A 1 THR N :NH3+ -170:sc= 1.08 (180deg=0.718) USER MOD Single : A 1 THR OG1 : rot -179:sc= 0.596 USER MOD Single : A 6 LYS NZ :NH3+ -157:sc= 2.3 (180deg=1.58) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.163 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 18 LYS NZ :NH3+ -157:sc= 2.54 (180deg=1.12) USER MOD Single : A 20 GLN : amide:sc= 1.28 K(o=1.3,f=-0.36) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.761 K(o=0.76,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 1.13 (180deg=1.08) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 1.94 (180deg=1.9) USER MOD Single : A 39 HIS : no HD1:sc= -0.2 K(o=-0.2,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.167 0.490 0.822 1.00 1.00 N ATOM 2 CA THR A 1 2.617 0.528 -0.613 1.00 1.00 C ATOM 3 C THR A 1 2.523 1.919 -1.181 1.00 1.00 C ATOM 4 O THR A 1 2.056 2.844 -0.525 1.00 1.00 O ATOM 5 CB THR A 1 1.859 -0.475 -1.481 1.00 1.00 C ATOM 6 OG1 THR A 1 0.455 -0.305 -1.367 1.00 1.00 O ATOM 7 CG2 THR A 1 2.173 -1.901 -1.002 1.00 1.00 C ATOM 0 H1 THR A 1 2.400 -0.436 1.235 1.00 1.00 H new ATOM 0 H2 THR A 1 2.650 1.239 1.357 1.00 1.00 H new ATOM 0 H3 THR A 1 1.139 0.640 0.867 1.00 1.00 H new ATOM 0 HA THR A 1 3.666 0.232 -0.623 1.00 1.00 H new ATOM 0 HB THR A 1 2.170 -0.312 -2.513 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.001 -0.975 -1.918 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.634 -2.619 -1.619 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.244 -2.085 -1.084 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.864 -2.012 0.037 1.00 1.00 H new ATOM 17 N VAL A 2 3.023 2.122 -2.402 1.00 1.00 N ATOM 18 CA VAL A 2 3.085 3.385 -3.072 1.00 1.00 C ATOM 19 C VAL A 2 2.764 2.955 -4.474 1.00 1.00 C ATOM 20 O VAL A 2 3.239 1.924 -4.940 1.00 1.00 O ATOM 21 CB VAL A 2 4.464 4.051 -3.056 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.388 5.445 -3.706 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.990 4.175 -1.612 1.00 1.00 C ATOM 0 H VAL A 2 3.409 1.362 -2.961 1.00 1.00 H new ATOM 0 HA VAL A 2 2.434 4.128 -2.611 1.00 1.00 H new ATOM 0 HB VAL A 2 5.153 3.428 -3.626 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.374 5.909 -3.689 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.051 5.347 -4.738 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.685 6.067 -3.152 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.971 4.651 -1.622 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.299 4.779 -1.024 1.00 1.00 H new ATOM 0 HG23 VAL A 2 5.072 3.183 -1.168 1.00 1.00 H new ATOM 33 N ILE A 3 1.908 3.712 -5.138 1.00 1.00 N ATOM 34 CA ILE A 3 1.657 3.736 -6.527 1.00 1.00 C ATOM 35 C ILE A 3 1.937 5.173 -6.870 1.00 1.00 C ATOM 36 O ILE A 3 1.788 6.075 -6.047 1.00 1.00 O ATOM 37 CB ILE A 3 0.199 3.476 -6.880 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.714 3.274 -5.648 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.207 2.267 -7.831 1.00 1.00 C ATOM 40 CD1 ILE A 3 -2.163 2.942 -6.039 1.00 1.00 C ATOM 0 H ILE A 3 1.323 4.387 -4.645 1.00 1.00 H new ATOM 0 HA ILE A 3 2.244 2.977 -7.045 1.00 1.00 H new ATOM 0 HB ILE A 3 -0.238 4.351 -7.361 1.00 1.00 H new ATOM 0 HG12 ILE A 3 -0.314 2.469 -5.031 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.703 4.178 -5.039 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.815 2.027 -8.124 1.00 1.00 H new ATOM 0 HG22 ILE A 3 0.792 2.506 -8.719 1.00 1.00 H new ATOM 0 HG23 ILE A 3 0.650 1.409 -7.325 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.762 2.810 -5.138 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.576 3.758 -6.633 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -2.180 2.023 -6.624 1.00 1.00 H new ATOM 52 N ASP A 4 2.261 5.409 -8.135 1.00 1.00 N ATOM 53 CA ASP A 4 2.466 6.701 -8.729 1.00 1.00 C ATOM 54 C ASP A 4 1.179 7.246 -9.329 1.00 1.00 C ATOM 55 O ASP A 4 1.112 7.823 -10.418 1.00 1.00 O ATOM 56 CB ASP A 4 3.664 6.716 -9.711 1.00 1.00 C ATOM 57 CG ASP A 4 4.392 8.028 -9.546 1.00 1.00 C ATOM 58 OD1 ASP A 4 5.079 8.169 -8.505 1.00 1.00 O ATOM 59 OD2 ASP A 4 4.245 8.954 -10.386 1.00 1.00 O ATOM 0 H ASP A 4 2.393 4.650 -8.804 1.00 1.00 H new ATOM 0 HA ASP A 4 2.745 7.390 -7.932 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.334 5.881 -9.506 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.316 6.601 -10.737 1.00 1.00 H new ATOM 64 N VAL A 5 0.111 7.114 -8.541 1.00 1.00 N ATOM 65 CA VAL A 5 -1.153 7.755 -8.772 1.00 1.00 C ATOM 66 C VAL A 5 -1.012 9.123 -8.158 1.00 1.00 C ATOM 67 O VAL A 5 -0.733 9.270 -6.968 1.00 1.00 O ATOM 68 CB VAL A 5 -2.340 6.995 -8.200 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.636 7.816 -8.352 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.480 5.665 -8.966 1.00 1.00 C ATOM 0 H VAL A 5 0.118 6.536 -7.701 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.372 7.798 -9.839 1.00 1.00 H new ATOM 0 HB VAL A 5 -2.175 6.810 -7.139 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.473 7.255 -7.937 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.533 8.761 -7.819 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.820 8.013 -9.408 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -3.327 5.105 -8.570 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.643 5.870 -10.024 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.569 5.079 -8.846 1.00 1.00 H new ATOM 80 N LYS A 6 -1.096 10.163 -8.998 1.00 1.00 N ATOM 81 CA LYS A 6 -0.775 11.509 -8.602 1.00 1.00 C ATOM 82 C LYS A 6 -2.047 12.265 -8.339 1.00 1.00 C ATOM 83 O LYS A 6 -3.067 12.092 -9.005 1.00 1.00 O ATOM 84 CB LYS A 6 0.096 12.219 -9.648 1.00 1.00 C ATOM 85 CG LYS A 6 1.468 11.532 -9.794 1.00 1.00 C ATOM 86 CD LYS A 6 2.252 11.883 -11.069 1.00 1.00 C ATOM 87 CE LYS A 6 1.955 10.997 -12.291 1.00 1.00 C ATOM 88 NZ LYS A 6 2.356 9.598 -12.046 1.00 1.00 N ATOM 0 H LYS A 6 -1.391 10.077 -9.971 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.186 11.473 -7.685 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.416 12.221 -10.610 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.237 13.261 -9.360 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.079 11.792 -8.930 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.319 10.453 -9.766 1.00 1.00 H new ATOM 0 HD2 LYS A 6 2.039 12.919 -11.332 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.318 11.823 -10.848 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.891 11.038 -12.523 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.486 11.383 -13.161 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.517 9.119 -12.955 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.232 9.581 -11.486 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.602 9.107 -11.525 1.00 1.00 H new ATOM 102 N CYS A 7 -2.023 13.069 -7.278 1.00 1.00 N ATOM 103 CA CYS A 7 -3.240 13.516 -6.660 1.00 1.00 C ATOM 104 C CYS A 7 -3.169 14.820 -5.901 1.00 1.00 C ATOM 105 O CYS A 7 -2.127 15.311 -5.484 1.00 1.00 O ATOM 106 CB CYS A 7 -3.726 12.425 -5.676 1.00 1.00 C ATOM 107 SG CYS A 7 -2.429 11.722 -4.598 1.00 1.00 S ATOM 0 H CYS A 7 -1.170 13.416 -6.840 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.921 13.696 -7.492 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.510 12.847 -5.047 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.179 11.616 -6.249 1.00 1.00 H new ATOM 112 N THR A 8 -4.373 15.370 -5.661 1.00 1.00 N ATOM 113 CA THR A 8 -4.635 16.442 -4.707 1.00 1.00 C ATOM 114 C THR A 8 -5.410 15.905 -3.513 1.00 1.00 C ATOM 115 O THR A 8 -5.452 16.482 -2.433 1.00 1.00 O ATOM 116 CB THR A 8 -5.353 17.626 -5.370 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.656 18.682 -4.470 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.685 17.196 -6.008 1.00 1.00 C ATOM 0 H THR A 8 -5.215 15.063 -6.148 1.00 1.00 H new ATOM 0 HA THR A 8 -3.679 16.822 -4.346 1.00 1.00 H new ATOM 0 HB THR A 8 -4.647 17.981 -6.121 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.110 19.404 -4.953 1.00 1.00 H new ATOM 0 HG21 THR A 8 -7.164 18.061 -6.467 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.496 16.439 -6.769 1.00 1.00 H new ATOM 0 HG23 THR A 8 -7.340 16.783 -5.240 1.00 1.00 H new ATOM 126 N SER A 9 -6.010 14.721 -3.673 1.00 1.00 N ATOM 127 CA SER A 9 -6.880 14.114 -2.675 1.00 1.00 C ATOM 128 C SER A 9 -6.598 12.631 -2.631 1.00 1.00 C ATOM 129 O SER A 9 -6.279 12.072 -3.681 1.00 1.00 O ATOM 130 CB SER A 9 -8.388 14.267 -3.042 1.00 1.00 C ATOM 131 OG SER A 9 -9.272 13.705 -2.065 1.00 1.00 O ATOM 0 H SER A 9 -5.900 14.154 -4.513 1.00 1.00 H new ATOM 0 HA SER A 9 -6.685 14.612 -1.725 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.619 15.325 -3.164 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.570 13.788 -4.004 1.00 1.00 H new ATOM 0 HG SER A 9 -10.200 13.834 -2.351 1.00 1.00 H new ATOM 137 N PRO A 10 -6.748 11.904 -1.521 1.00 1.00 N ATOM 138 CA PRO A 10 -6.727 10.442 -1.537 1.00 1.00 C ATOM 139 C PRO A 10 -7.848 9.853 -2.362 1.00 1.00 C ATOM 140 O PRO A 10 -7.732 8.713 -2.804 1.00 1.00 O ATOM 141 CB PRO A 10 -6.899 10.069 -0.061 1.00 1.00 C ATOM 142 CG PRO A 10 -7.604 11.268 0.569 1.00 1.00 C ATOM 143 CD PRO A 10 -6.985 12.440 -0.175 1.00 1.00 C ATOM 0 HA PRO A 10 -5.813 10.056 -1.988 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.490 9.160 0.050 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.936 9.883 0.414 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.684 11.223 0.429 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.423 11.327 1.642 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.654 13.300 -0.197 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.058 12.770 0.295 1.00 1.00 H new ATOM 151 N LYS A 11 -8.923 10.627 -2.613 1.00 1.00 N ATOM 152 CA LYS A 11 -10.082 10.214 -3.397 1.00 1.00 C ATOM 153 C LYS A 11 -9.709 9.631 -4.748 1.00 1.00 C ATOM 154 O LYS A 11 -10.161 8.560 -5.154 1.00 1.00 O ATOM 155 CB LYS A 11 -11.043 11.419 -3.580 1.00 1.00 C ATOM 156 CG LYS A 11 -12.287 11.199 -4.466 1.00 1.00 C ATOM 157 CD LYS A 11 -13.293 10.176 -3.913 1.00 1.00 C ATOM 158 CE LYS A 11 -14.551 10.083 -4.787 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.528 9.140 -4.197 1.00 1.00 N ATOM 0 H LYS A 11 -9.001 11.581 -2.262 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.578 9.418 -2.842 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -11.382 11.734 -2.593 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -10.471 12.247 -4.000 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.796 12.154 -4.599 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.961 10.871 -5.453 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.819 9.196 -3.853 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.575 10.456 -2.898 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -15.004 11.069 -4.887 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -14.280 9.754 -5.790 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -16.372 9.091 -4.803 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.099 8.196 -4.124 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -15.801 9.470 -3.249 1.00 1.00 H new ATOM 173 N GLN A 12 -8.785 10.320 -5.428 1.00 1.00 N ATOM 174 CA GLN A 12 -8.281 9.994 -6.749 1.00 1.00 C ATOM 175 C GLN A 12 -7.524 8.680 -6.798 1.00 1.00 C ATOM 176 O GLN A 12 -7.407 8.043 -7.838 1.00 1.00 O ATOM 177 CB GLN A 12 -7.355 11.122 -7.283 1.00 1.00 C ATOM 178 CG GLN A 12 -7.888 12.564 -7.085 1.00 1.00 C ATOM 179 CD GLN A 12 -9.330 12.745 -7.559 1.00 1.00 C ATOM 180 OE1 GLN A 12 -10.251 12.826 -6.745 1.00 1.00 O ATOM 181 NE2 GLN A 12 -9.538 12.820 -8.888 1.00 1.00 N ATOM 0 H GLN A 12 -8.353 11.161 -5.044 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.164 9.894 -7.380 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.387 11.039 -6.790 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -7.186 10.958 -8.347 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -7.824 12.826 -6.029 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -7.245 13.259 -7.625 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -8.750 12.749 -9.532 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -10.483 12.948 -9.250 1.00 1.00 H new ATOM 190 N CYS A 13 -7.013 8.233 -5.642 1.00 1.00 N ATOM 191 CA CYS A 13 -6.291 6.987 -5.538 1.00 1.00 C ATOM 192 C CYS A 13 -7.173 5.868 -5.040 1.00 1.00 C ATOM 193 O CYS A 13 -6.781 4.706 -5.035 1.00 1.00 O ATOM 194 CB CYS A 13 -5.082 7.143 -4.601 1.00 1.00 C ATOM 195 SG CYS A 13 -3.911 5.750 -4.711 1.00 1.00 S ATOM 0 H CYS A 13 -7.097 8.737 -4.759 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.947 6.729 -6.540 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -4.560 8.069 -4.842 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.435 7.234 -3.574 1.00 1.00 H new ATOM 200 N LEU A 14 -8.414 6.159 -4.617 1.00 1.00 N ATOM 201 CA LEU A 14 -9.246 5.152 -3.992 1.00 1.00 C ATOM 202 C LEU A 14 -9.617 3.992 -4.934 1.00 1.00 C ATOM 203 O LEU A 14 -9.372 2.844 -4.557 1.00 1.00 O ATOM 204 CB LEU A 14 -10.455 5.814 -3.271 1.00 1.00 C ATOM 205 CG LEU A 14 -10.616 5.482 -1.772 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.840 3.988 -1.519 1.00 1.00 C ATOM 207 CD2 LEU A 14 -9.433 5.998 -0.936 1.00 1.00 C ATOM 0 H LEU A 14 -8.848 7.078 -4.701 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.654 4.662 -3.219 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.367 6.895 -3.375 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.367 5.517 -3.788 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.515 6.007 -1.448 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -10.947 3.812 -0.449 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -11.746 3.664 -2.032 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -9.987 3.423 -1.896 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -9.589 5.742 0.112 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -8.510 5.538 -1.289 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -9.360 7.081 -1.038 1.00 1.00 H new ATOM 219 N PRO A 15 -10.122 4.180 -6.159 1.00 1.00 N ATOM 220 CA PRO A 15 -10.334 3.075 -7.098 1.00 1.00 C ATOM 221 C PRO A 15 -9.099 2.225 -7.424 1.00 1.00 C ATOM 222 O PRO A 15 -9.293 1.013 -7.369 1.00 1.00 O ATOM 223 CB PRO A 15 -10.980 3.734 -8.332 1.00 1.00 C ATOM 224 CG PRO A 15 -11.602 5.026 -7.790 1.00 1.00 C ATOM 225 CD PRO A 15 -10.625 5.449 -6.697 1.00 1.00 C ATOM 0 HA PRO A 15 -10.975 2.317 -6.648 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.240 3.943 -9.105 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.734 3.087 -8.779 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.692 5.786 -8.566 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.603 4.856 -7.392 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.817 6.060 -7.099 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.120 6.041 -5.927 1.00 1.00 H new ATOM 233 N PRO A 16 -7.871 2.670 -7.731 1.00 1.00 N ATOM 234 CA PRO A 16 -6.743 1.756 -7.891 1.00 1.00 C ATOM 235 C PRO A 16 -6.322 1.107 -6.597 1.00 1.00 C ATOM 236 O PRO A 16 -5.938 -0.045 -6.580 1.00 1.00 O ATOM 237 CB PRO A 16 -5.603 2.625 -8.456 1.00 1.00 C ATOM 238 CG PRO A 16 -6.031 4.077 -8.225 1.00 1.00 C ATOM 239 CD PRO A 16 -7.554 4.009 -8.230 1.00 1.00 C ATOM 0 HA PRO A 16 -7.012 0.928 -8.547 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.661 2.410 -7.952 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.449 2.427 -9.517 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.650 4.461 -7.279 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.657 4.735 -9.010 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.986 4.781 -7.593 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.953 4.162 -9.233 1.00 1.00 H new ATOM 247 N CYS A 17 -6.362 1.822 -5.476 1.00 1.00 N ATOM 248 CA CYS A 17 -5.941 1.294 -4.201 1.00 1.00 C ATOM 249 C CYS A 17 -6.799 0.117 -3.763 1.00 1.00 C ATOM 250 O CYS A 17 -6.324 -0.878 -3.238 1.00 1.00 O ATOM 251 CB CYS A 17 -5.905 2.368 -3.093 1.00 1.00 C ATOM 252 SG CYS A 17 -4.776 1.948 -1.727 1.00 1.00 S ATOM 0 H CYS A 17 -6.690 2.787 -5.436 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.921 0.941 -4.351 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -5.601 3.320 -3.528 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.911 2.506 -2.696 1.00 1.00 H new ATOM 257 N LYS A 18 -8.114 0.196 -4.026 1.00 1.00 N ATOM 258 CA LYS A 18 -9.025 -0.902 -3.792 1.00 1.00 C ATOM 259 C LYS A 18 -8.900 -2.089 -4.732 1.00 1.00 C ATOM 260 O LYS A 18 -9.541 -3.114 -4.521 1.00 1.00 O ATOM 261 CB LYS A 18 -10.509 -0.450 -3.771 1.00 1.00 C ATOM 262 CG LYS A 18 -10.872 0.595 -2.709 1.00 1.00 C ATOM 263 CD LYS A 18 -10.504 0.252 -1.257 1.00 1.00 C ATOM 264 CE LYS A 18 -11.284 -0.903 -0.657 1.00 1.00 C ATOM 265 NZ LYS A 18 -10.952 -0.994 0.766 1.00 1.00 N ATOM 0 H LYS A 18 -8.561 1.030 -4.407 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.712 -1.248 -2.807 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.760 -0.046 -4.752 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -11.135 -1.329 -3.618 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -10.384 1.533 -2.972 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.947 0.771 -2.756 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.441 0.015 -1.213 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -10.660 1.136 -0.639 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.355 -0.746 -0.787 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.034 -1.834 -1.165 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.141 -1.959 1.106 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.946 -0.770 0.903 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.533 -0.318 1.302 1.00 1.00 H new ATOM 279 N ALA A 19 -8.081 -1.969 -5.783 1.00 1.00 N ATOM 280 CA ALA A 19 -7.984 -2.929 -6.862 1.00 1.00 C ATOM 281 C ALA A 19 -7.314 -4.217 -6.448 1.00 1.00 C ATOM 282 O ALA A 19 -7.853 -5.318 -6.502 1.00 1.00 O ATOM 283 CB ALA A 19 -7.159 -2.318 -8.011 1.00 1.00 C ATOM 0 H ALA A 19 -7.453 -1.174 -5.899 1.00 1.00 H new ATOM 0 HA ALA A 19 -9.004 -3.160 -7.168 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.083 -3.037 -8.827 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.649 -1.413 -8.370 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.160 -2.071 -7.651 1.00 1.00 H new ATOM 289 N GLN A 20 -6.046 -4.044 -6.064 1.00 1.00 N ATOM 290 CA GLN A 20 -5.075 -5.077 -5.886 1.00 1.00 C ATOM 291 C GLN A 20 -4.327 -4.970 -4.576 1.00 1.00 C ATOM 292 O GLN A 20 -3.890 -5.974 -4.017 1.00 1.00 O ATOM 293 CB GLN A 20 -4.143 -5.265 -7.119 1.00 1.00 C ATOM 294 CG GLN A 20 -3.653 -3.971 -7.819 1.00 1.00 C ATOM 295 CD GLN A 20 -2.932 -3.030 -6.866 1.00 1.00 C ATOM 296 OE1 GLN A 20 -3.511 -2.086 -6.326 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.640 -3.307 -6.604 1.00 1.00 N ATOM 0 H GLN A 20 -5.668 -3.118 -5.863 1.00 1.00 H new ATOM 0 HA GLN A 20 -5.645 -6.004 -5.817 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.269 -5.834 -6.802 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -4.669 -5.873 -7.855 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -2.984 -4.236 -8.638 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.506 -3.454 -8.258 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.184 -4.095 -7.064 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -1.118 -2.729 -5.945 1.00 1.00 H new ATOM 306 N PHE A 21 -4.205 -3.763 -3.990 1.00 1.00 N ATOM 307 CA PHE A 21 -3.881 -3.616 -2.597 1.00 1.00 C ATOM 308 C PHE A 21 -5.118 -3.959 -1.763 1.00 1.00 C ATOM 309 O PHE A 21 -5.050 -4.582 -0.705 1.00 1.00 O ATOM 310 CB PHE A 21 -3.378 -2.173 -2.384 1.00 1.00 C ATOM 311 CG PHE A 21 -2.098 -1.896 -3.138 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.008 -2.788 -3.111 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.002 -0.742 -3.931 1.00 1.00 C ATOM 314 CE1 PHE A 21 0.121 -2.550 -3.898 1.00 1.00 C ATOM 315 CE2 PHE A 21 -0.867 -0.501 -4.713 1.00 1.00 C ATOM 316 CZ PHE A 21 0.189 -1.405 -4.699 1.00 1.00 C ATOM 0 H PHE A 21 -4.332 -2.880 -4.484 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.091 -4.296 -2.278 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.147 -1.471 -2.707 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.215 -2.000 -1.320 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.046 -3.662 -2.477 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.815 -0.031 -3.938 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.943 -3.251 -3.888 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.811 0.386 -5.327 1.00 1.00 H new ATOM 0 HZ PHE A 21 1.063 -1.223 -5.307 1.00 1.00 H new ATOM 326 N GLY A 22 -6.311 -3.637 -2.300 1.00 1.00 N ATOM 327 CA GLY A 22 -7.452 -4.526 -2.228 1.00 1.00 C ATOM 328 C GLY A 22 -8.547 -4.151 -1.277 1.00 1.00 C ATOM 329 O GLY A 22 -8.789 -2.996 -0.931 1.00 1.00 O ATOM 0 H GLY A 22 -6.494 -2.760 -2.787 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.883 -4.606 -3.226 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.092 -5.518 -1.956 1.00 1.00 H new ATOM 333 N ILE A 23 -9.296 -5.164 -0.810 1.00 1.00 N ATOM 334 CA ILE A 23 -10.575 -5.004 -0.166 1.00 1.00 C ATOM 335 C ILE A 23 -10.471 -4.378 1.194 1.00 1.00 C ATOM 336 O ILE A 23 -11.286 -3.550 1.601 1.00 1.00 O ATOM 337 CB ILE A 23 -11.303 -6.347 -0.148 1.00 1.00 C ATOM 338 CG1 ILE A 23 -12.724 -6.187 0.415 1.00 1.00 C ATOM 339 CG2 ILE A 23 -10.492 -7.427 0.600 1.00 1.00 C ATOM 340 CD1 ILE A 23 -13.620 -7.409 0.198 1.00 1.00 C ATOM 0 H ILE A 23 -9.004 -6.139 -0.881 1.00 1.00 H new ATOM 0 HA ILE A 23 -11.168 -4.297 -0.747 1.00 1.00 H new ATOM 0 HB ILE A 23 -11.398 -6.695 -1.177 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -12.660 -5.981 1.484 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -13.192 -5.319 -0.049 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -11.043 -8.367 0.591 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -9.530 -7.566 0.107 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -10.330 -7.112 1.631 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -14.605 -7.218 0.623 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -13.717 -7.604 -0.870 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -13.176 -8.277 0.686 1.00 1.00 H new ATOM 352 N ARG A 24 -9.379 -4.671 1.907 1.00 1.00 N ATOM 353 CA ARG A 24 -9.068 -4.057 3.171 1.00 1.00 C ATOM 354 C ARG A 24 -8.555 -2.638 2.954 1.00 1.00 C ATOM 355 O ARG A 24 -8.899 -1.737 3.710 1.00 1.00 O ATOM 356 CB ARG A 24 -8.046 -4.947 3.925 1.00 1.00 C ATOM 357 CG ARG A 24 -7.501 -4.446 5.286 1.00 1.00 C ATOM 358 CD ARG A 24 -8.484 -4.262 6.459 1.00 1.00 C ATOM 359 NE ARG A 24 -9.170 -2.949 6.244 1.00 1.00 N ATOM 360 CZ ARG A 24 -8.843 -1.823 6.886 1.00 1.00 C ATOM 361 NH1 ARG A 24 -8.242 -1.779 8.060 1.00 1.00 N ATOM 362 NH2 ARG A 24 -8.953 -0.671 6.230 1.00 1.00 N ATOM 0 H ARG A 24 -8.685 -5.354 1.604 1.00 1.00 H new ATOM 0 HA ARG A 24 -9.965 -3.977 3.786 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -8.510 -5.920 4.090 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -7.194 -5.108 3.264 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -6.729 -5.144 5.609 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -7.012 -3.488 5.113 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -9.208 -5.076 6.489 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -7.955 -4.271 7.412 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.932 -2.911 5.567 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -7.995 -2.645 8.539 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -8.024 -0.879 8.488 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -9.280 -0.664 5.264 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -8.711 0.205 6.693 1.00 1.00 H new ATOM 376 N ALA A 25 -7.786 -2.402 1.879 1.00 1.00 N ATOM 377 CA ALA A 25 -6.893 -1.262 1.741 1.00 1.00 C ATOM 378 C ALA A 25 -7.510 0.127 1.681 1.00 1.00 C ATOM 379 O ALA A 25 -8.706 0.306 1.431 1.00 1.00 O ATOM 380 CB ALA A 25 -6.035 -1.471 0.479 1.00 1.00 C ATOM 0 H ALA A 25 -7.775 -3.019 1.067 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.329 -1.254 2.673 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.357 -0.626 0.356 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -5.456 -2.389 0.580 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -6.684 -1.546 -0.394 1.00 1.00 H new ATOM 386 N GLY A 26 -6.675 1.162 1.895 1.00 1.00 N ATOM 387 CA GLY A 26 -7.070 2.558 1.798 1.00 1.00 C ATOM 388 C GLY A 26 -5.876 3.349 1.390 1.00 1.00 C ATOM 389 O GLY A 26 -4.756 2.858 1.389 1.00 1.00 O ATOM 0 H GLY A 26 -5.694 1.037 2.143 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -7.872 2.677 1.070 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.453 2.913 2.755 1.00 1.00 H new ATOM 393 N ALA A 27 -6.063 4.617 1.022 1.00 1.00 N ATOM 394 CA ALA A 27 -5.057 5.403 0.385 1.00 1.00 C ATOM 395 C ALA A 27 -4.935 6.730 1.083 1.00 1.00 C ATOM 396 O ALA A 27 -5.880 7.288 1.638 1.00 1.00 O ATOM 397 CB ALA A 27 -5.443 5.673 -1.072 1.00 1.00 C ATOM 0 H ALA A 27 -6.940 5.117 1.170 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.115 4.857 0.429 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -4.668 6.274 -1.548 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -5.546 4.726 -1.603 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.390 6.211 -1.104 1.00 1.00 H new ATOM 403 N LYS A 28 -3.724 7.270 1.042 1.00 1.00 N ATOM 404 CA LYS A 28 -3.406 8.638 1.376 1.00 1.00 C ATOM 405 C LYS A 28 -2.847 9.259 0.138 1.00 1.00 C ATOM 406 O LYS A 28 -2.254 8.591 -0.694 1.00 1.00 O ATOM 407 CB LYS A 28 -2.347 8.758 2.515 1.00 1.00 C ATOM 408 CG LYS A 28 -2.892 9.165 3.901 1.00 1.00 C ATOM 409 CD LYS A 28 -4.333 8.696 4.151 1.00 1.00 C ATOM 410 CE LYS A 28 -4.767 8.598 5.618 1.00 1.00 C ATOM 411 NZ LYS A 28 -4.185 7.393 6.255 1.00 1.00 N ATOM 0 H LYS A 28 -2.903 6.734 0.761 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.310 9.131 1.734 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -1.837 7.800 2.613 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.597 9.488 2.212 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.244 8.752 4.674 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.849 10.250 3.996 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -5.010 9.380 3.638 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.460 7.716 3.690 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -4.449 9.490 6.157 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -5.855 8.559 5.679 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -4.054 7.567 7.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -4.827 6.586 6.122 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -3.265 7.180 5.819 1.00 1.00 H new ATOM 425 N CYS A 29 -3.009 10.580 0.034 1.00 1.00 N ATOM 426 CA CYS A 29 -2.245 11.393 -0.879 1.00 1.00 C ATOM 427 C CYS A 29 -1.273 12.234 -0.078 1.00 1.00 C ATOM 428 O CYS A 29 -1.669 12.928 0.843 1.00 1.00 O ATOM 429 CB CYS A 29 -3.147 12.322 -1.719 1.00 1.00 C ATOM 430 SG CYS A 29 -2.242 13.078 -3.104 1.00 1.00 S ATOM 0 H CYS A 29 -3.682 11.107 0.590 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.719 10.732 -1.568 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.993 11.754 -2.106 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.555 13.106 -1.081 1.00 1.00 H new ATOM 435 N MET A 30 0.019 12.173 -0.397 1.00 1.00 N ATOM 436 CA MET A 30 1.020 13.009 0.213 1.00 1.00 C ATOM 437 C MET A 30 2.188 13.150 -0.737 1.00 1.00 C ATOM 438 O MET A 30 2.493 12.241 -1.519 1.00 1.00 O ATOM 439 CB MET A 30 1.427 12.416 1.577 1.00 1.00 C ATOM 440 CG MET A 30 2.429 13.221 2.427 1.00 1.00 C ATOM 441 SD MET A 30 4.170 12.839 2.069 1.00 1.00 S ATOM 442 CE MET A 30 4.847 14.054 3.233 1.00 1.00 C ATOM 0 H MET A 30 0.392 11.530 -1.096 1.00 1.00 H new ATOM 0 HA MET A 30 0.629 14.008 0.405 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.521 12.275 2.167 1.00 1.00 H new ATOM 0 HB3 MET A 30 1.851 11.427 1.402 1.00 1.00 H new ATOM 0 HG2 MET A 30 2.259 14.285 2.261 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.234 13.027 3.482 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.936 14.019 3.204 1.00 1.00 H new ATOM 0 HE2 MET A 30 4.509 15.052 2.955 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.504 13.823 4.241 1.00 1.00 H new ATOM 452 N ASN A 31 2.820 14.342 -0.751 1.00 1.00 N ATOM 453 CA ASN A 31 3.841 14.772 -1.703 1.00 1.00 C ATOM 454 C ASN A 31 3.268 14.790 -3.120 1.00 1.00 C ATOM 455 O ASN A 31 3.946 14.539 -4.112 1.00 1.00 O ATOM 456 CB ASN A 31 5.128 13.913 -1.561 1.00 1.00 C ATOM 457 CG ASN A 31 6.412 14.657 -1.925 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.297 14.794 -1.084 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.543 15.138 -3.175 1.00 1.00 N ATOM 0 H ASN A 31 2.614 15.062 -0.058 1.00 1.00 H new ATOM 0 HA ASN A 31 4.142 15.795 -1.478 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.204 13.558 -0.533 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.037 13.032 -2.197 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.394 15.631 -3.445 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.791 15.009 -3.852 1.00 1.00 H new ATOM 466 N GLY A 32 1.948 15.045 -3.200 1.00 1.00 N ATOM 467 CA GLY A 32 1.163 14.986 -4.426 1.00 1.00 C ATOM 468 C GLY A 32 0.956 13.608 -5.007 1.00 1.00 C ATOM 469 O GLY A 32 0.489 13.483 -6.135 1.00 1.00 O ATOM 0 H GLY A 32 1.392 15.304 -2.385 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.186 15.428 -4.231 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.650 15.607 -5.177 1.00 1.00 H new ATOM 473 N LYS A 33 1.307 12.505 -4.300 1.00 1.00 N ATOM 474 CA LYS A 33 1.206 11.191 -4.884 1.00 1.00 C ATOM 475 C LYS A 33 0.698 10.231 -3.828 1.00 1.00 C ATOM 476 O LYS A 33 0.774 10.469 -2.621 1.00 1.00 O ATOM 477 CB LYS A 33 2.574 10.685 -5.445 1.00 1.00 C ATOM 478 CG LYS A 33 3.294 11.725 -6.326 1.00 1.00 C ATOM 479 CD LYS A 33 4.339 11.153 -7.299 1.00 1.00 C ATOM 480 CE LYS A 33 5.667 10.729 -6.668 1.00 1.00 C ATOM 481 NZ LYS A 33 6.525 10.132 -7.709 1.00 1.00 N ATOM 0 H LYS A 33 1.655 12.522 -3.341 1.00 1.00 H new ATOM 0 HA LYS A 33 0.515 11.243 -5.726 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.222 10.414 -4.612 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.407 9.779 -6.027 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.545 12.269 -6.902 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.785 12.449 -5.676 1.00 1.00 H new ATOM 0 HD2 LYS A 33 3.905 10.290 -7.804 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.544 11.901 -8.065 1.00 1.00 H new ATOM 0 HE2 LYS A 33 6.163 11.590 -6.220 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.491 10.010 -5.868 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 7.485 9.997 -7.332 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 6.133 9.213 -7.997 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.563 10.765 -8.533 1.00 1.00 H new ATOM 495 N CYS A 34 0.149 9.094 -4.252 1.00 1.00 N ATOM 496 CA CYS A 34 -0.529 8.169 -3.370 1.00 1.00 C ATOM 497 C CYS A 34 0.367 7.442 -2.382 1.00 1.00 C ATOM 498 O CYS A 34 1.592 7.443 -2.502 1.00 1.00 O ATOM 499 CB CYS A 34 -1.337 7.151 -4.201 1.00 1.00 C ATOM 500 SG CYS A 34 -2.560 6.172 -3.287 1.00 1.00 S ATOM 0 H CYS A 34 0.167 8.794 -5.227 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.188 8.784 -2.757 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.852 7.689 -4.997 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.637 6.466 -4.680 1.00 1.00 H new ATOM 505 N LYS A 35 -0.226 6.836 -1.346 1.00 1.00 N ATOM 506 CA LYS A 35 0.398 6.021 -0.350 1.00 1.00 C ATOM 507 C LYS A 35 -0.664 5.178 0.267 1.00 1.00 C ATOM 508 O LYS A 35 -1.437 5.581 1.131 1.00 1.00 O ATOM 509 CB LYS A 35 1.204 6.814 0.681 1.00 1.00 C ATOM 510 CG LYS A 35 2.695 6.716 0.335 1.00 1.00 C ATOM 511 CD LYS A 35 3.531 7.906 0.797 1.00 1.00 C ATOM 512 CE LYS A 35 3.117 9.288 0.260 1.00 1.00 C ATOM 513 NZ LYS A 35 3.102 9.360 -1.210 1.00 1.00 N ATOM 0 H LYS A 35 -1.230 6.922 -1.190 1.00 1.00 H new ATOM 0 HA LYS A 35 1.150 5.390 -0.823 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.887 7.857 0.685 1.00 1.00 H new ATOM 0 HB3 LYS A 35 1.024 6.422 1.682 1.00 1.00 H new ATOM 0 HG2 LYS A 35 3.100 5.808 0.782 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.798 6.613 -0.745 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.502 7.941 1.886 1.00 1.00 H new ATOM 0 HD3 LYS A 35 4.567 7.726 0.511 1.00 1.00 H new ATOM 0 HE2 LYS A 35 2.126 9.535 0.639 1.00 1.00 H new ATOM 0 HE3 LYS A 35 3.803 10.041 0.647 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 2.865 10.328 -1.508 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 4.040 9.103 -1.580 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.390 8.699 -1.583 1.00 1.00 H new ATOM 527 N CYS A 36 -0.732 3.972 -0.254 1.00 1.00 N ATOM 528 CA CYS A 36 -1.671 2.926 0.034 1.00 1.00 C ATOM 529 C CYS A 36 -1.297 2.101 1.254 1.00 1.00 C ATOM 530 O CYS A 36 -0.156 1.668 1.436 1.00 1.00 O ATOM 531 CB CYS A 36 -1.791 2.029 -1.190 1.00 1.00 C ATOM 532 SG CYS A 36 -2.992 2.639 -2.404 1.00 1.00 S ATOM 0 H CYS A 36 -0.059 3.677 -0.961 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.627 3.395 0.269 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -0.814 1.942 -1.666 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -2.081 1.028 -0.872 1.00 1.00 H new ATOM 537 N TYR A 37 -2.286 1.852 2.120 1.00 1.00 N ATOM 538 CA TYR A 37 -2.189 1.067 3.316 1.00 1.00 C ATOM 539 C TYR A 37 -2.867 -0.247 3.015 1.00 1.00 C ATOM 540 O TYR A 37 -3.930 -0.200 2.402 1.00 1.00 O ATOM 541 CB TYR A 37 -3.027 1.715 4.443 1.00 1.00 C ATOM 542 CG TYR A 37 -2.471 3.029 4.896 1.00 1.00 C ATOM 543 CD1 TYR A 37 -2.725 4.189 4.150 1.00 1.00 C ATOM 544 CD2 TYR A 37 -1.760 3.133 6.103 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.276 5.430 4.598 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.326 4.385 6.567 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.601 5.534 5.817 1.00 1.00 C ATOM 548 OH TYR A 37 -1.286 6.812 6.318 1.00 1.00 O ATOM 0 H TYR A 37 -3.225 2.224 1.979 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.145 0.973 3.617 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.049 1.859 4.093 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.074 1.033 5.292 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.273 4.120 3.222 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.546 2.244 6.678 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.450 6.313 4.002 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -0.783 4.461 7.497 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.818 6.721 7.174 1.00 1.00 H new ATOM 558 N PRO A 38 -2.406 -1.434 3.394 1.00 1.00 N ATOM 559 CA PRO A 38 -3.246 -2.630 3.410 1.00 1.00 C ATOM 560 C PRO A 38 -4.054 -2.720 4.684 1.00 1.00 C ATOM 561 O PRO A 38 -4.216 -3.784 5.272 1.00 1.00 O ATOM 562 CB PRO A 38 -2.189 -3.738 3.305 1.00 1.00 C ATOM 563 CG PRO A 38 -1.027 -3.208 4.158 1.00 1.00 C ATOM 564 CD PRO A 38 -1.067 -1.691 3.922 1.00 1.00 C ATOM 0 HA PRO A 38 -3.998 -2.668 2.622 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.565 -4.688 3.685 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.885 -3.906 2.272 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.159 -3.453 5.212 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.074 -3.637 3.848 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.894 -1.141 4.847 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.296 -1.379 3.217 1.00 1.00 H new ATOM 572 N HIS A 39 -4.589 -1.579 5.093 1.00 1.00 N ATOM 573 CA HIS A 39 -5.271 -1.344 6.326 1.00 1.00 C ATOM 574 C HIS A 39 -6.029 -0.002 6.254 1.00 1.00 C ATOM 575 O HIS A 39 -6.036 0.624 5.167 1.00 1.00 O ATOM 576 CB HIS A 39 -4.281 -1.339 7.500 1.00 1.00 C ATOM 577 CG HIS A 39 -4.963 -1.792 8.758 1.00 1.00 C ATOM 578 ND1 HIS A 39 -5.586 -0.945 9.647 1.00 1.00 N ATOM 579 CD2 HIS A 39 -5.347 -3.049 9.107 1.00 1.00 C ATOM 580 CE1 HIS A 39 -6.308 -1.719 10.494 1.00 1.00 C ATOM 581 NE2 HIS A 39 -6.218 -2.998 10.182 1.00 1.00 N ATOM 582 OXT HIS A 39 -6.683 0.376 7.265 1.00 1.00 O ATOM 0 H HIS A 39 -4.546 -0.739 4.516 1.00 1.00 H new ATOM 0 HA HIS A 39 -5.987 -2.149 6.491 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -3.440 -1.995 7.278 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -3.876 -0.337 7.639 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -5.020 -3.954 8.617 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -6.886 -1.336 11.322 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -6.689 -3.781 10.635 1.00 1.00 H new TER 590 HIS A 39