USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 431 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 71:sc= 0.583 USER MOD Single : A 11 ASN : amide:sc= -0.396 K(o=-0.4,f=-8.9!) USER MOD Single : A 18 THR OG1 : rot -107:sc= 0.645 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= 1.19 (180deg=1.03) USER MOD Single : A 26 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.03) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -140:sc= 0.26 USER MOD Single : A 43 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.858) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.163 USER MOD Single : A 60 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.3) USER MOD Single : A 61 SER OG : rot -148:sc= 1.86 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.262 USER MOD Single : A 68 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.660 2.399 5.551 1.00 1.00 N ATOM 32 CA GLU A 3 -17.280 2.718 5.228 1.00 1.00 C ATOM 33 C GLU A 3 -16.713 1.691 4.247 1.00 1.00 C ATOM 34 O GLU A 3 -17.355 0.683 3.958 1.00 1.00 O ATOM 35 CB GLU A 3 -16.425 2.796 6.495 1.00 1.00 C ATOM 36 CG GLU A 3 -16.235 4.249 6.939 1.00 1.00 C ATOM 37 CD GLU A 3 -15.295 4.994 5.987 1.00 1.00 C ATOM 38 OE1 GLU A 3 -14.772 4.394 5.037 1.00 1.00 O ATOM 39 OE2 GLU A 3 -15.118 6.242 6.264 1.00 1.00 O ATOM 0 HA GLU A 3 -17.256 3.698 4.751 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -16.900 2.227 7.294 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -15.453 2.338 6.311 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -17.201 4.753 6.970 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -15.829 4.274 7.950 1.00 1.00 H new ATOM 46 N CYS A 4 -15.515 1.981 3.763 1.00 1.00 N ATOM 47 CA CYS A 4 -14.842 1.083 2.839 1.00 1.00 C ATOM 48 C CYS A 4 -13.428 0.825 3.365 1.00 1.00 C ATOM 49 O CYS A 4 -12.743 1.751 3.794 1.00 1.00 O ATOM 50 CB CYS A 4 -14.829 1.640 1.415 1.00 1.00 C ATOM 51 SG CYS A 4 -16.483 1.915 0.683 1.00 1.00 S ATOM 0 H CYS A 4 -14.992 2.826 3.993 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.386 0.140 2.783 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.285 2.585 1.415 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.274 0.953 0.776 1.00 1.00 H new ATOM 56 N ASP A 5 -13.033 -0.439 3.312 1.00 1.00 N ATOM 57 CA ASP A 5 -11.672 -0.812 3.657 1.00 1.00 C ATOM 58 C ASP A 5 -10.754 -0.536 2.464 1.00 1.00 C ATOM 59 O ASP A 5 -9.536 -0.461 2.618 1.00 1.00 O ATOM 60 CB ASP A 5 -11.577 -2.303 3.991 1.00 1.00 C ATOM 61 CG ASP A 5 -12.056 -2.682 5.393 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.415 -1.689 6.135 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.085 -3.866 5.759 1.00 1.00 O ATOM 0 H ASP A 5 -13.632 -1.217 3.035 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.373 -0.227 4.527 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.161 -2.862 3.260 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.540 -2.620 3.879 1.00 1.00 H new ATOM 68 N CYS A 6 -11.374 -0.393 1.302 1.00 1.00 N ATOM 69 CA CYS A 6 -10.644 -0.002 0.108 1.00 1.00 C ATOM 70 C CYS A 6 -11.145 1.376 -0.331 1.00 1.00 C ATOM 71 O CYS A 6 -12.160 1.860 0.168 1.00 1.00 O ATOM 72 CB CYS A 6 -10.782 -1.041 -1.006 1.00 1.00 C ATOM 73 SG CYS A 6 -10.369 -2.754 -0.514 1.00 1.00 S ATOM 0 H CYS A 6 -12.373 -0.541 1.162 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.579 0.054 0.332 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.807 -1.022 -1.377 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.137 -0.751 -1.836 1.00 1.00 H new ATOM 78 N SER A 7 -10.410 1.969 -1.261 1.00 1.00 N ATOM 79 CA SER A 7 -10.841 3.212 -1.876 1.00 1.00 C ATOM 80 C SER A 7 -11.595 2.919 -3.175 1.00 1.00 C ATOM 81 O SER A 7 -12.412 3.724 -3.618 1.00 1.00 O ATOM 82 CB SER A 7 -9.652 4.134 -2.149 1.00 1.00 C ATOM 83 OG SER A 7 -8.881 4.373 -0.975 1.00 1.00 O ATOM 0 H SER A 7 -9.518 1.611 -1.603 1.00 1.00 H new ATOM 0 HA SER A 7 -11.509 3.722 -1.182 1.00 1.00 H new ATOM 0 HB2 SER A 7 -9.017 3.689 -2.915 1.00 1.00 H new ATOM 0 HB3 SER A 7 -10.013 5.083 -2.545 1.00 1.00 H new ATOM 0 HG SER A 7 -8.130 4.965 -1.191 1.00 1.00 H new ATOM 89 N SER A 8 -11.293 1.763 -3.749 1.00 1.00 N ATOM 90 CA SER A 8 -11.864 1.394 -5.033 1.00 1.00 C ATOM 91 C SER A 8 -12.847 0.236 -4.855 1.00 1.00 C ATOM 92 O SER A 8 -12.625 -0.651 -4.033 1.00 1.00 O ATOM 93 CB SER A 8 -10.769 1.013 -6.032 1.00 1.00 C ATOM 94 OG SER A 8 -9.610 1.829 -5.892 1.00 1.00 O ATOM 0 H SER A 8 -10.661 1.070 -3.348 1.00 1.00 H new ATOM 0 HA SER A 8 -12.398 2.257 -5.431 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.496 -0.032 -5.889 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.156 1.105 -7.047 1.00 1.00 H new ATOM 0 HG SER A 8 -9.145 1.597 -5.061 1.00 1.00 H new ATOM 100 N PRO A 9 -13.943 0.282 -5.660 1.00 1.00 N ATOM 101 CA PRO A 9 -14.882 -0.824 -5.711 1.00 1.00 C ATOM 102 C PRO A 9 -14.305 -1.998 -6.505 1.00 1.00 C ATOM 103 O PRO A 9 -14.726 -3.140 -6.327 1.00 1.00 O ATOM 104 CB PRO A 9 -16.140 -0.245 -6.337 1.00 1.00 C ATOM 105 CG PRO A 9 -15.706 1.033 -7.037 1.00 1.00 C ATOM 106 CD PRO A 9 -14.313 1.386 -6.541 1.00 1.00 C ATOM 0 HA PRO A 9 -15.098 -1.237 -4.726 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.583 -0.946 -7.044 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.894 -0.038 -5.578 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.702 0.894 -8.118 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.404 1.842 -6.822 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.611 1.484 -7.369 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.312 2.336 -6.007 1.00 1.00 H new ATOM 114 N GLU A 10 -13.349 -1.676 -7.365 1.00 1.00 N ATOM 115 CA GLU A 10 -12.757 -2.678 -8.235 1.00 1.00 C ATOM 116 C GLU A 10 -11.648 -3.431 -7.498 1.00 1.00 C ATOM 117 O GLU A 10 -11.114 -4.413 -8.011 1.00 1.00 O ATOM 118 CB GLU A 10 -12.226 -2.042 -9.521 1.00 1.00 C ATOM 119 CG GLU A 10 -13.364 -1.438 -10.345 1.00 1.00 C ATOM 120 CD GLU A 10 -12.830 -0.769 -11.613 1.00 1.00 C ATOM 121 OE1 GLU A 10 -12.463 0.415 -11.583 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.801 -1.526 -12.658 1.00 1.00 O ATOM 0 H GLU A 10 -12.970 -0.736 -7.478 1.00 1.00 H new ATOM 0 HA GLU A 10 -13.531 -3.392 -8.514 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -11.500 -1.267 -9.275 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -11.703 -2.793 -10.113 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -14.076 -2.218 -10.614 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.904 -0.707 -9.744 1.00 1.00 H new ATOM 129 N ASN A 11 -11.336 -2.944 -6.306 1.00 1.00 N ATOM 130 CA ASN A 11 -10.277 -3.538 -5.509 1.00 1.00 C ATOM 131 C ASN A 11 -10.658 -4.976 -5.151 1.00 1.00 C ATOM 132 O ASN A 11 -11.705 -5.212 -4.548 1.00 1.00 O ATOM 133 CB ASN A 11 -10.069 -2.766 -4.205 1.00 1.00 C ATOM 134 CG ASN A 11 -8.763 -3.179 -3.523 1.00 1.00 C ATOM 135 OD1 ASN A 11 -8.537 -4.335 -3.208 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.920 -2.172 -3.316 1.00 1.00 N ATOM 0 H ASN A 11 -11.798 -2.145 -5.873 1.00 1.00 H new ATOM 0 HA ASN A 11 -9.359 -3.510 -6.095 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -10.053 -1.696 -4.411 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.907 -2.949 -3.533 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -7.020 -2.344 -2.868 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.173 -1.227 -3.605 1.00 1.00 H new ATOM 143 N PRO A 12 -9.768 -5.924 -5.548 1.00 1.00 N ATOM 144 CA PRO A 12 -10.077 -7.338 -5.430 1.00 1.00 C ATOM 145 C PRO A 12 -9.978 -7.803 -3.976 1.00 1.00 C ATOM 146 O PRO A 12 -10.450 -8.885 -3.633 1.00 1.00 O ATOM 147 CB PRO A 12 -9.085 -8.036 -6.347 1.00 1.00 C ATOM 148 CG PRO A 12 -7.963 -7.038 -6.582 1.00 1.00 C ATOM 149 CD PRO A 12 -8.446 -5.674 -6.116 1.00 1.00 C ATOM 0 HA PRO A 12 -11.101 -7.570 -5.723 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.706 -8.950 -5.889 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -9.557 -8.322 -7.287 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -7.068 -7.334 -6.034 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.694 -7.007 -7.638 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.771 -5.247 -5.375 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -8.498 -4.968 -6.945 1.00 1.00 H new ATOM 157 N CYS A 13 -9.358 -6.961 -3.161 1.00 1.00 N ATOM 158 CA CYS A 13 -9.292 -7.216 -1.732 1.00 1.00 C ATOM 159 C CYS A 13 -10.698 -7.054 -1.149 1.00 1.00 C ATOM 160 O CYS A 13 -11.057 -7.734 -0.189 1.00 1.00 O ATOM 161 CB CYS A 13 -8.279 -6.302 -1.041 1.00 1.00 C ATOM 162 SG CYS A 13 -6.611 -6.297 -1.794 1.00 1.00 S ATOM 0 H CYS A 13 -8.897 -6.103 -3.463 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.943 -8.234 -1.557 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.667 -5.284 -1.046 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.190 -6.605 0.002 1.00 1.00 H new ATOM 167 N CYS A 14 -11.454 -6.150 -1.754 1.00 1.00 N ATOM 168 CA CYS A 14 -12.750 -5.778 -1.216 1.00 1.00 C ATOM 169 C CYS A 14 -13.834 -6.423 -2.084 1.00 1.00 C ATOM 170 O CYS A 14 -13.683 -6.516 -3.301 1.00 1.00 O ATOM 171 CB CYS A 14 -12.915 -4.260 -1.131 1.00 1.00 C ATOM 172 SG CYS A 14 -12.070 -3.474 0.290 1.00 1.00 S ATOM 0 H CYS A 14 -11.193 -5.664 -2.612 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.839 -6.144 -0.193 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.537 -3.815 -2.052 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.978 -4.027 -1.078 1.00 1.00 H new ATOM 177 N ASP A 15 -14.901 -6.849 -1.425 1.00 1.00 N ATOM 178 CA ASP A 15 -16.170 -7.047 -2.103 1.00 1.00 C ATOM 179 C ASP A 15 -16.683 -5.702 -2.619 1.00 1.00 C ATOM 180 O ASP A 15 -16.682 -4.712 -1.889 1.00 1.00 O ATOM 181 CB ASP A 15 -17.220 -7.621 -1.149 1.00 1.00 C ATOM 182 CG ASP A 15 -18.615 -7.796 -1.754 1.00 1.00 C ATOM 183 OD1 ASP A 15 -18.805 -7.663 -2.972 1.00 1.00 O ATOM 184 OD2 ASP A 15 -19.544 -8.088 -0.907 1.00 1.00 O ATOM 0 H ASP A 15 -14.913 -7.063 -0.428 1.00 1.00 H new ATOM 0 HA ASP A 15 -16.009 -7.746 -2.924 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -16.872 -8.589 -0.789 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.296 -6.967 -0.280 1.00 1.00 H new ATOM 189 N ALA A 16 -17.112 -5.709 -3.872 1.00 1.00 N ATOM 190 CA ALA A 16 -17.543 -4.483 -4.522 1.00 1.00 C ATOM 191 C ALA A 16 -18.813 -3.969 -3.841 1.00 1.00 C ATOM 192 O ALA A 16 -19.023 -2.761 -3.742 1.00 1.00 O ATOM 193 CB ALA A 16 -17.748 -4.743 -6.017 1.00 1.00 C ATOM 0 H ALA A 16 -17.170 -6.544 -4.455 1.00 1.00 H new ATOM 0 HA ALA A 16 -16.781 -3.709 -4.426 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.071 -3.824 -6.505 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -16.810 -5.079 -6.460 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.509 -5.512 -6.152 1.00 1.00 H new ATOM 199 N ALA A 17 -19.626 -4.912 -3.387 1.00 1.00 N ATOM 200 CA ALA A 17 -20.927 -4.576 -2.834 1.00 1.00 C ATOM 201 C ALA A 17 -20.740 -3.925 -1.462 1.00 1.00 C ATOM 202 O ALA A 17 -21.151 -2.785 -1.251 1.00 1.00 O ATOM 203 CB ALA A 17 -21.795 -5.834 -2.770 1.00 1.00 C ATOM 0 H ALA A 17 -19.409 -5.909 -3.391 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.442 -3.858 -3.472 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.771 -5.582 -2.355 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.921 -6.240 -3.774 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -21.312 -6.577 -2.136 1.00 1.00 H new ATOM 209 N THR A 18 -20.122 -4.678 -0.565 1.00 1.00 N ATOM 210 CA THR A 18 -20.038 -4.269 0.826 1.00 1.00 C ATOM 211 C THR A 18 -18.818 -3.371 1.046 1.00 1.00 C ATOM 212 O THR A 18 -18.692 -2.733 2.090 1.00 1.00 O ATOM 213 CB THR A 18 -20.027 -5.530 1.692 1.00 1.00 C ATOM 214 OG1 THR A 18 -19.089 -6.387 1.045 1.00 1.00 O ATOM 215 CG2 THR A 18 -21.346 -6.301 1.619 1.00 1.00 C ATOM 0 H THR A 18 -19.674 -5.570 -0.775 1.00 1.00 H new ATOM 0 HA THR A 18 -20.901 -3.668 1.113 1.00 1.00 H new ATOM 0 HB THR A 18 -19.822 -5.258 2.727 1.00 1.00 H new ATOM 0 HG1 THR A 18 -19.567 -7.117 0.599 1.00 1.00 H new ATOM 0 HG21 THR A 18 -21.285 -7.187 2.251 1.00 1.00 H new ATOM 0 HG22 THR A 18 -22.160 -5.663 1.965 1.00 1.00 H new ATOM 0 HG23 THR A 18 -21.534 -6.603 0.589 1.00 1.00 H new ATOM 223 N CYS A 19 -17.952 -3.350 0.045 1.00 1.00 N ATOM 224 CA CYS A 19 -16.894 -2.355 -0.009 1.00 1.00 C ATOM 225 C CYS A 19 -15.838 -2.717 1.038 1.00 1.00 C ATOM 226 O CYS A 19 -15.057 -1.866 1.456 1.00 1.00 O ATOM 227 CB CYS A 19 -17.438 -0.939 0.196 1.00 1.00 C ATOM 228 SG CYS A 19 -16.531 0.370 -0.705 1.00 1.00 S ATOM 0 H CYS A 19 -17.961 -4.006 -0.736 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.438 -2.360 -0.999 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.482 -0.918 -0.115 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.418 -0.708 1.261 1.00 1.00 H new ATOM 233 N LYS A 20 -15.851 -3.983 1.430 1.00 1.00 N ATOM 234 CA LYS A 20 -15.102 -4.411 2.599 1.00 1.00 C ATOM 235 C LYS A 20 -14.356 -5.707 2.276 1.00 1.00 C ATOM 236 O LYS A 20 -14.713 -6.415 1.335 1.00 1.00 O ATOM 237 CB LYS A 20 -16.025 -4.521 3.815 1.00 1.00 C ATOM 238 CG LYS A 20 -15.367 -3.921 5.060 1.00 1.00 C ATOM 239 CD LYS A 20 -15.816 -2.475 5.274 1.00 1.00 C ATOM 240 CE LYS A 20 -17.151 -2.421 6.020 1.00 1.00 C ATOM 241 NZ LYS A 20 -17.620 -1.023 6.144 1.00 1.00 N ATOM 0 H LYS A 20 -16.368 -4.725 0.959 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.350 -3.667 2.863 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.964 -4.005 3.611 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -16.269 -5.568 3.997 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -15.623 -4.518 5.935 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -14.283 -3.957 4.956 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -15.057 -1.935 5.840 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -15.913 -1.974 4.311 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -17.895 -3.015 5.489 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -17.039 -2.862 7.010 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -18.636 -1.016 6.366 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -17.096 -0.547 6.906 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -17.458 -0.522 5.247 1.00 1.00 H new ATOM 254 N LEU A 21 -13.333 -5.977 3.073 1.00 1.00 N ATOM 255 CA LEU A 21 -12.436 -7.086 2.790 1.00 1.00 C ATOM 256 C LEU A 21 -13.223 -8.397 2.837 1.00 1.00 C ATOM 257 O LEU A 21 -13.910 -8.678 3.818 1.00 1.00 O ATOM 258 CB LEU A 21 -11.233 -7.055 3.734 1.00 1.00 C ATOM 259 CG LEU A 21 -10.407 -5.767 3.728 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.633 -5.606 5.037 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.487 -5.713 2.507 1.00 1.00 C ATOM 0 H LEU A 21 -13.105 -5.448 3.914 1.00 1.00 H new ATOM 0 HA LEU A 21 -12.025 -6.998 1.785 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.589 -7.230 4.749 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.575 -7.886 3.479 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.091 -4.922 3.654 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.054 -4.683 5.006 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.333 -5.568 5.871 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.959 -6.453 5.168 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.911 -4.788 2.526 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.807 -6.565 2.526 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -10.087 -5.748 1.598 1.00 1.00 H new ATOM 273 N ARG A 22 -13.096 -9.165 1.766 1.00 1.00 N ATOM 274 CA ARG A 22 -13.491 -10.563 1.796 1.00 1.00 C ATOM 275 C ARG A 22 -12.449 -11.393 2.547 1.00 1.00 C ATOM 276 O ARG A 22 -12.753 -11.996 3.576 1.00 1.00 O ATOM 277 CB ARG A 22 -13.653 -11.120 0.379 1.00 1.00 C ATOM 278 CG ARG A 22 -14.463 -10.163 -0.497 1.00 1.00 C ATOM 279 CD ARG A 22 -13.676 -9.765 -1.746 1.00 1.00 C ATOM 280 NE ARG A 22 -13.183 -10.974 -2.443 1.00 1.00 N ATOM 281 CZ ARG A 22 -13.953 -11.764 -3.222 1.00 1.00 C ATOM 282 NH1 ARG A 22 -15.250 -11.460 -3.438 1.00 1.00 N ATOM 283 NH2 ARG A 22 -13.417 -12.839 -3.769 1.00 1.00 N ATOM 0 H ARG A 22 -12.725 -8.846 0.871 1.00 1.00 H new ATOM 0 HA ARG A 22 -14.450 -10.626 2.311 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -12.671 -11.283 -0.066 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -14.149 -12.089 0.420 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -15.400 -10.637 -0.789 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.721 -9.271 0.074 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -14.310 -9.183 -2.415 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.836 -9.128 -1.469 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.201 -11.226 -2.328 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -15.657 -10.627 -3.011 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -15.824 -12.063 -4.028 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -12.436 -13.062 -3.601 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -13.984 -13.447 -4.360 1.00 1.00 H new ATOM 296 N PRO A 23 -11.208 -11.399 1.990 1.00 1.00 N ATOM 297 CA PRO A 23 -10.311 -12.527 2.171 1.00 1.00 C ATOM 298 C PRO A 23 -9.716 -12.536 3.581 1.00 1.00 C ATOM 299 O PRO A 23 -10.127 -11.752 4.437 1.00 1.00 O ATOM 300 CB PRO A 23 -9.260 -12.374 1.085 1.00 1.00 C ATOM 301 CG PRO A 23 -9.337 -10.924 0.633 1.00 1.00 C ATOM 302 CD PRO A 23 -10.627 -10.334 1.177 1.00 1.00 C ATOM 0 HA PRO A 23 -10.821 -13.486 2.081 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -8.267 -12.612 1.466 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -9.454 -13.053 0.255 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -8.477 -10.364 0.999 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -9.318 -10.862 -0.455 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -10.434 -9.442 1.773 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -11.299 -10.040 0.371 1.00 1.00 H new ATOM 310 N GLY A 24 -8.759 -13.429 3.780 1.00 1.00 N ATOM 311 CA GLY A 24 -7.887 -13.346 4.940 1.00 1.00 C ATOM 312 C GLY A 24 -6.927 -12.161 4.819 1.00 1.00 C ATOM 313 O GLY A 24 -5.714 -12.347 4.735 1.00 1.00 O ATOM 0 H GLY A 24 -8.568 -14.214 3.158 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -8.487 -13.242 5.844 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -7.319 -14.271 5.039 1.00 1.00 H new ATOM 317 N ALA A 25 -7.506 -10.970 4.816 1.00 1.00 N ATOM 318 CA ALA A 25 -6.755 -9.774 4.475 1.00 1.00 C ATOM 319 C ALA A 25 -6.846 -8.772 5.629 1.00 1.00 C ATOM 320 O ALA A 25 -7.788 -8.815 6.419 1.00 1.00 O ATOM 321 CB ALA A 25 -7.284 -9.196 3.160 1.00 1.00 C ATOM 0 H ALA A 25 -8.487 -10.807 5.044 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.702 -10.013 4.327 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.721 -8.299 2.904 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -7.170 -9.934 2.366 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.338 -8.943 3.272 1.00 1.00 H new ATOM 327 N GLN A 26 -5.855 -7.896 5.688 1.00 1.00 N ATOM 328 CA GLN A 26 -5.787 -6.916 6.759 1.00 1.00 C ATOM 329 C GLN A 26 -6.174 -5.531 6.237 1.00 1.00 C ATOM 330 O GLN A 26 -6.766 -4.734 6.963 1.00 1.00 O ATOM 331 CB GLN A 26 -4.394 -6.892 7.393 1.00 1.00 C ATOM 332 CG GLN A 26 -4.212 -8.062 8.363 1.00 1.00 C ATOM 333 CD GLN A 26 -4.851 -7.754 9.718 1.00 1.00 C ATOM 334 OE1 GLN A 26 -5.910 -8.253 10.062 1.00 1.00 O ATOM 335 NE2 GLN A 26 -4.151 -6.907 10.466 1.00 1.00 N ATOM 0 H GLN A 26 -5.093 -7.844 5.012 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.499 -7.204 7.533 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.635 -6.941 6.613 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.248 -5.950 7.922 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.660 -8.962 7.942 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -3.150 -8.267 8.496 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.271 -6.526 10.118 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -4.493 -6.638 11.388 1.00 1.00 H new ATOM 344 N CYS A 27 -5.826 -5.288 4.982 1.00 1.00 N ATOM 345 CA CYS A 27 -6.066 -3.989 4.378 1.00 1.00 C ATOM 346 C CYS A 27 -6.365 -4.198 2.893 1.00 1.00 C ATOM 347 O CYS A 27 -6.257 -5.313 2.385 1.00 1.00 O ATOM 348 CB CYS A 27 -4.887 -3.038 4.594 1.00 1.00 C ATOM 349 SG CYS A 27 -3.263 -3.699 4.071 1.00 1.00 S ATOM 0 H CYS A 27 -5.380 -5.969 4.367 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.923 -3.515 4.857 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -5.080 -2.113 4.050 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.835 -2.780 5.652 1.00 1.00 H new ATOM 354 N GLY A 28 -6.737 -3.108 2.237 1.00 1.00 N ATOM 355 CA GLY A 28 -6.911 -3.126 0.794 1.00 1.00 C ATOM 356 C GLY A 28 -5.886 -2.221 0.108 1.00 1.00 C ATOM 357 O GLY A 28 -5.210 -2.643 -0.830 1.00 1.00 O ATOM 0 H GLY A 28 -6.923 -2.207 2.678 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -6.806 -4.146 0.424 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -7.919 -2.797 0.541 1.00 1.00 H new ATOM 361 N GLU A 29 -5.804 -0.993 0.600 1.00 1.00 N ATOM 362 CA GLU A 29 -5.009 0.027 -0.062 1.00 1.00 C ATOM 363 C GLU A 29 -4.121 0.749 0.953 1.00 1.00 C ATOM 364 O GLU A 29 -4.321 0.623 2.160 1.00 1.00 O ATOM 365 CB GLU A 29 -5.902 1.017 -0.811 1.00 1.00 C ATOM 366 CG GLU A 29 -6.660 0.324 -1.945 1.00 1.00 C ATOM 367 CD GLU A 29 -7.284 1.348 -2.894 1.00 1.00 C ATOM 368 OE1 GLU A 29 -6.490 2.288 -3.280 1.00 1.00 O ATOM 369 OE2 GLU A 29 -8.471 1.235 -3.235 1.00 1.00 O ATOM 0 H GLU A 29 -6.275 -0.682 1.449 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.367 -0.460 -0.796 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.611 1.469 -0.118 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.294 1.826 -1.216 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -5.980 -0.323 -2.499 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.440 -0.314 -1.529 1.00 1.00 H new ATOM 376 N GLY A 30 -3.157 1.490 0.426 1.00 1.00 N ATOM 377 CA GLY A 30 -2.130 2.088 1.262 1.00 1.00 C ATOM 378 C GLY A 30 -0.733 1.700 0.775 1.00 1.00 C ATOM 379 O GLY A 30 -0.539 0.612 0.235 1.00 1.00 O ATOM 0 H GLY A 30 -3.066 1.690 -0.570 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.234 3.173 1.252 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -2.262 1.764 2.294 1.00 1.00 H new ATOM 383 N LEU A 31 0.206 2.612 0.985 1.00 1.00 N ATOM 384 CA LEU A 31 1.562 2.414 0.500 1.00 1.00 C ATOM 385 C LEU A 31 2.112 1.100 1.058 1.00 1.00 C ATOM 386 O LEU A 31 2.788 0.356 0.349 1.00 1.00 O ATOM 387 CB LEU A 31 2.430 3.632 0.827 1.00 1.00 C ATOM 388 CG LEU A 31 2.404 4.768 -0.198 1.00 1.00 C ATOM 389 CD1 LEU A 31 3.138 4.366 -1.479 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.970 5.222 -0.478 1.00 1.00 C ATOM 0 H LEU A 31 0.055 3.489 1.484 1.00 1.00 H new ATOM 0 HA LEU A 31 1.570 2.327 -0.587 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.113 4.031 1.791 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.461 3.298 0.944 1.00 1.00 H new ATOM 0 HG LEU A 31 2.935 5.621 0.224 1.00 1.00 H new ATOM 0 HD11 LEU A 31 3.105 5.190 -2.191 1.00 1.00 H new ATOM 0 HD12 LEU A 31 4.176 4.130 -1.245 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.656 3.491 -1.915 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.980 6.030 -1.210 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.393 4.384 -0.870 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.513 5.575 0.446 1.00 1.00 H new ATOM 402 N CYS A 32 1.803 0.855 2.322 1.00 1.00 N ATOM 403 CA CYS A 32 2.422 -0.242 3.046 1.00 1.00 C ATOM 404 C CYS A 32 1.440 -1.416 3.071 1.00 1.00 C ATOM 405 O CYS A 32 1.597 -2.343 3.863 1.00 1.00 O ATOM 406 CB CYS A 32 2.847 0.176 4.454 1.00 1.00 C ATOM 407 SG CYS A 32 4.375 1.181 4.528 1.00 1.00 S ATOM 0 H CYS A 32 1.131 1.398 2.864 1.00 1.00 H new ATOM 0 HA CYS A 32 3.337 -0.545 2.537 1.00 1.00 H new ATOM 0 HB2 CYS A 32 2.035 0.741 4.911 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.989 -0.721 5.057 1.00 1.00 H new ATOM 412 N CYS A 33 0.450 -1.336 2.195 1.00 1.00 N ATOM 413 CA CYS A 33 -0.489 -2.431 2.026 1.00 1.00 C ATOM 414 C CYS A 33 -0.117 -3.191 0.752 1.00 1.00 C ATOM 415 O CYS A 33 -0.220 -2.652 -0.350 1.00 1.00 O ATOM 416 CB CYS A 33 -1.937 -1.936 1.992 1.00 1.00 C ATOM 417 SG CYS A 33 -3.203 -3.254 2.078 1.00 1.00 S ATOM 0 H CYS A 33 0.278 -0.530 1.595 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.424 -3.103 2.882 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -2.091 -1.250 2.825 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -2.089 -1.365 1.076 1.00 1.00 H new ATOM 422 N GLU A 34 0.308 -4.432 0.943 1.00 1.00 N ATOM 423 CA GLU A 34 0.595 -5.306 -0.181 1.00 1.00 C ATOM 424 C GLU A 34 -0.024 -6.686 0.049 1.00 1.00 C ATOM 425 O GLU A 34 -0.028 -7.189 1.171 1.00 1.00 O ATOM 426 CB GLU A 34 2.102 -5.413 -0.422 1.00 1.00 C ATOM 427 CG GLU A 34 2.660 -4.110 -0.994 1.00 1.00 C ATOM 428 CD GLU A 34 2.145 -3.870 -2.415 1.00 1.00 C ATOM 429 OE1 GLU A 34 2.403 -4.685 -3.314 1.00 1.00 O ATOM 430 OE2 GLU A 34 1.454 -2.792 -2.569 1.00 1.00 O ATOM 0 H GLU A 34 0.460 -4.852 1.860 1.00 1.00 H new ATOM 0 HA GLU A 34 0.148 -4.874 -1.076 1.00 1.00 H new ATOM 0 HB2 GLU A 34 2.608 -5.649 0.514 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.306 -6.233 -1.110 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.374 -3.276 -0.354 1.00 1.00 H new ATOM 0 HG3 GLU A 34 3.749 -4.148 -1.000 1.00 1.00 H new ATOM 437 N GLN A 35 -0.533 -7.260 -1.032 1.00 1.00 N ATOM 438 CA GLN A 35 -1.262 -8.513 -0.942 1.00 1.00 C ATOM 439 C GLN A 35 -2.421 -8.382 0.048 1.00 1.00 C ATOM 440 O GLN A 35 -2.765 -9.343 0.735 1.00 1.00 O ATOM 441 CB GLN A 35 -0.331 -9.661 -0.549 1.00 1.00 C ATOM 442 CG GLN A 35 0.851 -9.765 -1.515 1.00 1.00 C ATOM 443 CD GLN A 35 1.751 -10.949 -1.154 1.00 1.00 C ATOM 444 OE1 GLN A 35 1.700 -12.006 -1.760 1.00 1.00 O ATOM 445 NE2 GLN A 35 2.576 -10.711 -0.139 1.00 1.00 N ATOM 0 H GLN A 35 -0.454 -6.879 -1.975 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.674 -8.744 -1.924 1.00 1.00 H new ATOM 0 HB2 GLN A 35 0.037 -9.505 0.465 1.00 1.00 H new ATOM 0 HB3 GLN A 35 -0.886 -10.599 -0.546 1.00 1.00 H new ATOM 0 HG2 GLN A 35 0.483 -9.881 -2.534 1.00 1.00 H new ATOM 0 HG3 GLN A 35 1.430 -8.842 -1.488 1.00 1.00 H new ATOM 0 HE21 GLN A 35 2.566 -9.802 0.324 1.00 1.00 H new ATOM 0 HE22 GLN A 35 3.219 -11.437 0.177 1.00 1.00 H new ATOM 454 N CYS A 36 -2.989 -7.186 0.090 1.00 1.00 N ATOM 455 CA CYS A 36 -4.154 -6.941 0.923 1.00 1.00 C ATOM 456 C CYS A 36 -3.746 -7.120 2.387 1.00 1.00 C ATOM 457 O CYS A 36 -4.592 -7.356 3.247 1.00 1.00 O ATOM 458 CB CYS A 36 -5.324 -7.850 0.542 1.00 1.00 C ATOM 459 SG CYS A 36 -5.665 -7.950 -1.253 1.00 1.00 S ATOM 0 H CYS A 36 -2.664 -6.376 -0.439 1.00 1.00 H new ATOM 0 HA CYS A 36 -4.506 -5.921 0.767 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.123 -8.854 0.916 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.221 -7.495 1.049 1.00 1.00 H new ATOM 464 N LYS A 37 -2.448 -7.002 2.625 1.00 1.00 N ATOM 465 CA LYS A 37 -1.906 -7.228 3.953 1.00 1.00 C ATOM 466 C LYS A 37 -0.852 -6.161 4.258 1.00 1.00 C ATOM 467 O LYS A 37 -0.390 -5.465 3.355 1.00 1.00 O ATOM 468 CB LYS A 37 -1.387 -8.661 4.085 1.00 1.00 C ATOM 469 CG LYS A 37 -2.543 -9.653 4.223 1.00 1.00 C ATOM 470 CD LYS A 37 -2.024 -11.087 4.339 1.00 1.00 C ATOM 471 CE LYS A 37 -1.536 -11.382 5.758 1.00 1.00 C ATOM 472 NZ LYS A 37 -1.092 -12.789 5.873 1.00 1.00 N ATOM 0 H LYS A 37 -1.755 -6.752 1.919 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.689 -7.128 4.705 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.787 -8.916 3.212 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.733 -8.736 4.954 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -3.137 -9.405 5.103 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -3.203 -9.570 3.360 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -2.816 -11.787 4.070 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -1.209 -11.241 3.631 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -0.714 -10.713 6.012 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -2.337 -11.188 6.472 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.764 -12.971 6.843 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -1.886 -13.423 5.651 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -0.313 -12.963 5.206 1.00 1.00 H new ATOM 485 N PHE A 38 -0.504 -6.066 5.533 1.00 1.00 N ATOM 486 CA PHE A 38 0.477 -5.086 5.970 1.00 1.00 C ATOM 487 C PHE A 38 1.893 -5.524 5.592 1.00 1.00 C ATOM 488 O PHE A 38 2.246 -6.693 5.739 1.00 1.00 O ATOM 489 CB PHE A 38 0.373 -4.999 7.493 1.00 1.00 C ATOM 490 CG PHE A 38 -0.753 -4.088 7.989 1.00 1.00 C ATOM 491 CD1 PHE A 38 -2.027 -4.284 7.555 1.00 1.00 C ATOM 492 CD2 PHE A 38 -0.479 -3.083 8.863 1.00 1.00 C ATOM 493 CE1 PHE A 38 -3.071 -3.439 8.015 1.00 1.00 C ATOM 494 CE2 PHE A 38 -1.523 -2.237 9.322 1.00 1.00 C ATOM 495 CZ PHE A 38 -2.798 -2.434 8.888 1.00 1.00 C ATOM 0 H PHE A 38 -0.883 -6.651 6.277 1.00 1.00 H new ATOM 0 HA PHE A 38 0.282 -4.125 5.493 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.219 -6.001 7.894 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.321 -4.638 7.892 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -2.244 -5.082 6.861 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.533 -2.928 9.208 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -4.083 -3.595 7.671 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -1.306 -1.438 10.015 1.00 1.00 H new ATOM 0 HZ PHE A 38 -3.593 -1.792 9.237 1.00 1.00 H new ATOM 505 N SER A 39 2.666 -4.561 5.110 1.00 1.00 N ATOM 506 CA SER A 39 4.030 -4.836 4.692 1.00 1.00 C ATOM 507 C SER A 39 4.911 -5.093 5.916 1.00 1.00 C ATOM 508 O SER A 39 4.537 -4.753 7.037 1.00 1.00 O ATOM 509 CB SER A 39 4.596 -3.680 3.864 1.00 1.00 C ATOM 510 OG SER A 39 6.003 -3.537 4.039 1.00 1.00 O ATOM 0 H SER A 39 2.373 -3.590 5.000 1.00 1.00 H new ATOM 0 HA SER A 39 4.022 -5.727 4.065 1.00 1.00 H new ATOM 0 HB2 SER A 39 4.377 -3.848 2.810 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.099 -2.753 4.149 1.00 1.00 H new ATOM 0 HG SER A 39 6.231 -2.585 4.089 1.00 1.00 H new ATOM 516 N ARG A 40 6.065 -5.691 5.659 1.00 1.00 N ATOM 517 CA ARG A 40 7.022 -5.957 6.720 1.00 1.00 C ATOM 518 C ARG A 40 7.778 -4.677 7.085 1.00 1.00 C ATOM 519 O ARG A 40 7.825 -3.733 6.297 1.00 1.00 O ATOM 520 CB ARG A 40 8.026 -7.031 6.299 1.00 1.00 C ATOM 521 CG ARG A 40 9.001 -6.491 5.251 1.00 1.00 C ATOM 522 CD ARG A 40 9.874 -7.612 4.685 1.00 1.00 C ATOM 523 NE ARG A 40 10.825 -7.063 3.692 1.00 1.00 N ATOM 524 CZ ARG A 40 11.710 -7.808 2.997 1.00 1.00 C ATOM 525 NH1 ARG A 40 11.793 -9.140 3.201 1.00 1.00 N ATOM 526 NH2 ARG A 40 12.494 -7.215 2.116 1.00 1.00 N ATOM 0 H ARG A 40 6.359 -5.999 4.732 1.00 1.00 H new ATOM 0 HA ARG A 40 6.466 -6.315 7.587 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.580 -7.378 7.171 1.00 1.00 H new ATOM 0 HB3 ARG A 40 7.494 -7.893 5.896 1.00 1.00 H new ATOM 0 HG2 ARG A 40 8.445 -6.015 4.443 1.00 1.00 H new ATOM 0 HG3 ARG A 40 9.633 -5.724 5.698 1.00 1.00 H new ATOM 0 HD2 ARG A 40 10.420 -8.101 5.492 1.00 1.00 H new ATOM 0 HD3 ARG A 40 9.247 -8.372 4.218 1.00 1.00 H new ATOM 0 HE ARG A 40 10.810 -6.057 3.522 1.00 1.00 H new ATOM 0 HH11 ARG A 40 11.184 -9.590 3.884 1.00 1.00 H new ATOM 0 HH12 ARG A 40 12.465 -9.696 2.672 1.00 1.00 H new ATOM 0 HH21 ARG A 40 12.426 -6.208 1.969 1.00 1.00 H new ATOM 0 HH22 ARG A 40 13.168 -7.764 1.583 1.00 1.00 H new ATOM 539 N ALA A 41 8.351 -4.687 8.279 1.00 1.00 N ATOM 540 CA ALA A 41 9.077 -3.528 8.771 1.00 1.00 C ATOM 541 C ALA A 41 10.342 -3.332 7.934 1.00 1.00 C ATOM 542 O ALA A 41 11.092 -4.281 7.704 1.00 1.00 O ATOM 543 CB ALA A 41 9.383 -3.710 10.258 1.00 1.00 C ATOM 0 H ALA A 41 8.327 -5.479 8.921 1.00 1.00 H new ATOM 0 HA ALA A 41 8.473 -2.626 8.672 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.927 -2.841 10.626 1.00 1.00 H new ATOM 0 HB2 ALA A 41 8.450 -3.815 10.811 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.990 -4.604 10.398 1.00 1.00 H new ATOM 549 N GLY A 42 10.543 -2.096 7.503 1.00 1.00 N ATOM 550 CA GLY A 42 11.826 -1.694 6.952 1.00 1.00 C ATOM 551 C GLY A 42 11.791 -1.694 5.423 1.00 1.00 C ATOM 552 O GLY A 42 12.726 -1.224 4.776 1.00 1.00 O ATOM 0 H GLY A 42 9.838 -1.359 7.524 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.085 -0.699 7.313 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.604 -2.372 7.301 1.00 1.00 H new ATOM 556 N LYS A 43 10.700 -2.225 4.888 1.00 1.00 N ATOM 557 CA LYS A 43 10.509 -2.251 3.448 1.00 1.00 C ATOM 558 C LYS A 43 10.294 -0.824 2.941 1.00 1.00 C ATOM 559 O LYS A 43 9.654 -0.013 3.610 1.00 1.00 O ATOM 560 CB LYS A 43 9.380 -3.213 3.074 1.00 1.00 C ATOM 561 CG LYS A 43 9.407 -3.536 1.579 1.00 1.00 C ATOM 562 CD LYS A 43 8.317 -4.547 1.216 1.00 1.00 C ATOM 563 CE LYS A 43 7.042 -3.837 0.757 1.00 1.00 C ATOM 564 NZ LYS A 43 5.952 -4.816 0.544 1.00 1.00 N ATOM 0 H LYS A 43 9.940 -2.640 5.427 1.00 1.00 H new ATOM 0 HA LYS A 43 11.401 -2.635 2.953 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.476 -4.133 3.650 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.419 -2.771 3.337 1.00 1.00 H new ATOM 0 HG2 LYS A 43 9.266 -2.621 1.003 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.384 -3.936 1.307 1.00 1.00 H new ATOM 0 HD2 LYS A 43 8.676 -5.206 0.425 1.00 1.00 H new ATOM 0 HD3 LYS A 43 8.097 -5.176 2.079 1.00 1.00 H new ATOM 0 HE2 LYS A 43 6.739 -3.103 1.503 1.00 1.00 H new ATOM 0 HE3 LYS A 43 7.235 -3.292 -0.167 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 5.035 -4.358 0.718 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 5.984 -5.164 -0.436 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 6.070 -5.615 1.199 1.00 1.00 H new ATOM 577 N ILE A 44 10.840 -0.558 1.763 1.00 1.00 N ATOM 578 CA ILE A 44 10.793 0.780 1.200 1.00 1.00 C ATOM 579 C ILE A 44 9.376 1.068 0.699 1.00 1.00 C ATOM 580 O ILE A 44 8.847 0.333 -0.133 1.00 1.00 O ATOM 581 CB ILE A 44 11.871 0.948 0.128 1.00 1.00 C ATOM 582 CG1 ILE A 44 13.243 0.529 0.658 1.00 1.00 C ATOM 583 CG2 ILE A 44 11.881 2.377 -0.420 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.503 1.129 2.042 1.00 1.00 C ATOM 0 H ILE A 44 11.318 -1.248 1.183 1.00 1.00 H new ATOM 0 HA ILE A 44 11.018 1.524 1.964 1.00 1.00 H new ATOM 0 HB ILE A 44 11.631 0.285 -0.703 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.299 -0.558 0.713 1.00 1.00 H new ATOM 0 HG13 ILE A 44 14.019 0.854 -0.035 1.00 1.00 H new ATOM 0 HG21 ILE A 44 12.656 2.470 -1.180 1.00 1.00 H new ATOM 0 HG22 ILE A 44 10.911 2.604 -0.862 1.00 1.00 H new ATOM 0 HG23 ILE A 44 12.083 3.076 0.391 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.485 0.815 2.396 1.00 1.00 H new ATOM 0 HD12 ILE A 44 13.470 2.217 1.979 1.00 1.00 H new ATOM 0 HD13 ILE A 44 12.739 0.783 2.738 1.00 1.00 H new ATOM 596 N CYS A 45 8.802 2.140 1.227 1.00 1.00 N ATOM 597 CA CYS A 45 7.461 2.539 0.836 1.00 1.00 C ATOM 598 C CYS A 45 7.575 3.526 -0.328 1.00 1.00 C ATOM 599 O CYS A 45 6.759 3.506 -1.248 1.00 1.00 O ATOM 600 CB CYS A 45 6.682 3.131 2.012 1.00 1.00 C ATOM 601 SG CYS A 45 7.179 4.827 2.487 1.00 1.00 S ATOM 0 H CYS A 45 9.241 2.744 1.922 1.00 1.00 H new ATOM 0 HA CYS A 45 6.896 1.663 0.515 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.621 3.135 1.761 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.803 2.477 2.876 1.00 1.00 H new ATOM 606 N ARG A 46 8.595 4.369 -0.250 1.00 1.00 N ATOM 607 CA ARG A 46 8.704 5.498 -1.158 1.00 1.00 C ATOM 608 C ARG A 46 10.173 5.775 -1.486 1.00 1.00 C ATOM 609 O ARG A 46 11.036 5.675 -0.616 1.00 1.00 O ATOM 610 CB ARG A 46 8.078 6.755 -0.551 1.00 1.00 C ATOM 611 CG ARG A 46 7.716 7.767 -1.641 1.00 1.00 C ATOM 612 CD ARG A 46 6.890 8.919 -1.067 1.00 1.00 C ATOM 613 NE ARG A 46 5.574 8.420 -0.609 1.00 1.00 N ATOM 614 CZ ARG A 46 5.195 8.362 0.686 1.00 1.00 C ATOM 615 NH1 ARG A 46 6.114 8.421 1.672 1.00 1.00 N ATOM 616 NH2 ARG A 46 3.911 8.246 0.971 1.00 1.00 N ATOM 0 H ARG A 46 9.353 4.292 0.428 1.00 1.00 H new ATOM 0 HA ARG A 46 8.166 5.243 -2.071 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.184 6.485 0.012 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.774 7.208 0.155 1.00 1.00 H new ATOM 0 HG2 ARG A 46 8.626 8.159 -2.095 1.00 1.00 H new ATOM 0 HG3 ARG A 46 7.153 7.270 -2.431 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.423 9.380 -0.235 1.00 1.00 H new ATOM 0 HD3 ARG A 46 6.752 9.691 -1.824 1.00 1.00 H new ATOM 0 HE ARG A 46 4.912 8.100 -1.316 1.00 1.00 H new ATOM 0 HH11 ARG A 46 7.104 8.510 1.442 1.00 1.00 H new ATOM 0 HH12 ARG A 46 5.819 8.377 2.647 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.224 8.202 0.219 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.607 8.201 1.943 1.00 1.00 H new ATOM 629 N ILE A 47 10.411 6.118 -2.743 1.00 1.00 N ATOM 630 CA ILE A 47 11.765 6.372 -3.207 1.00 1.00 C ATOM 631 C ILE A 47 12.151 7.814 -2.873 1.00 1.00 C ATOM 632 O ILE A 47 11.362 8.735 -3.079 1.00 1.00 O ATOM 633 CB ILE A 47 11.897 6.027 -4.691 1.00 1.00 C ATOM 634 CG1 ILE A 47 11.324 4.639 -4.984 1.00 1.00 C ATOM 635 CG2 ILE A 47 13.348 6.158 -5.158 1.00 1.00 C ATOM 636 CD1 ILE A 47 11.916 3.590 -4.040 1.00 1.00 C ATOM 0 H ILE A 47 9.689 6.226 -3.455 1.00 1.00 H new ATOM 0 HA ILE A 47 12.473 5.724 -2.690 1.00 1.00 H new ATOM 0 HB ILE A 47 11.309 6.746 -5.262 1.00 1.00 H new ATOM 0 HG12 ILE A 47 10.240 4.659 -4.876 1.00 1.00 H new ATOM 0 HG13 ILE A 47 11.537 4.365 -6.017 1.00 1.00 H new ATOM 0 HG21 ILE A 47 13.414 5.907 -6.217 1.00 1.00 H new ATOM 0 HG22 ILE A 47 13.688 7.182 -5.006 1.00 1.00 H new ATOM 0 HG23 ILE A 47 13.978 5.478 -4.584 1.00 1.00 H new ATOM 0 HD11 ILE A 47 11.492 2.613 -4.270 1.00 1.00 H new ATOM 0 HD12 ILE A 47 12.998 3.555 -4.168 1.00 1.00 H new ATOM 0 HD13 ILE A 47 11.681 3.854 -3.009 1.00 1.00 H new ATOM 648 N PRO A 48 13.397 7.970 -2.352 1.00 1.00 N ATOM 649 CA PRO A 48 13.946 9.292 -2.105 1.00 1.00 C ATOM 650 C PRO A 48 14.371 9.962 -3.411 1.00 1.00 C ATOM 651 O PRO A 48 14.954 9.318 -4.283 1.00 1.00 O ATOM 652 CB PRO A 48 15.104 9.065 -1.148 1.00 1.00 C ATOM 653 CG PRO A 48 15.454 7.590 -1.261 1.00 1.00 C ATOM 654 CD PRO A 48 14.315 6.894 -1.985 1.00 1.00 C ATOM 0 HA PRO A 48 13.217 9.976 -1.670 1.00 1.00 H new ATOM 0 HB2 PRO A 48 15.957 9.690 -1.412 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.823 9.323 -0.127 1.00 1.00 H new ATOM 0 HG2 PRO A 48 16.389 7.460 -1.807 1.00 1.00 H new ATOM 0 HG3 PRO A 48 15.599 7.156 -0.272 1.00 1.00 H new ATOM 0 HD2 PRO A 48 14.673 6.361 -2.866 1.00 1.00 H new ATOM 0 HD3 PRO A 48 13.828 6.159 -1.344 1.00 1.00 H new ATOM 662 N ARG A 49 14.064 11.248 -3.508 1.00 1.00 N ATOM 663 CA ARG A 49 14.619 12.072 -4.568 1.00 1.00 C ATOM 664 C ARG A 49 16.070 12.437 -4.253 1.00 1.00 C ATOM 665 O ARG A 49 16.330 13.415 -3.554 1.00 1.00 O ATOM 666 CB ARG A 49 13.806 13.355 -4.751 1.00 1.00 C ATOM 667 CG ARG A 49 14.272 14.130 -5.984 1.00 1.00 C ATOM 668 CD ARG A 49 13.430 15.390 -6.192 1.00 1.00 C ATOM 669 NE ARG A 49 13.906 16.126 -7.384 1.00 1.00 N ATOM 670 CZ ARG A 49 13.366 17.283 -7.826 1.00 1.00 C ATOM 671 NH1 ARG A 49 12.325 17.845 -7.176 1.00 1.00 N ATOM 672 NH2 ARG A 49 13.871 17.855 -8.903 1.00 1.00 N ATOM 0 H ARG A 49 13.438 11.739 -2.870 1.00 1.00 H new ATOM 0 HA ARG A 49 14.579 11.495 -5.492 1.00 1.00 H new ATOM 0 HB2 ARG A 49 12.749 13.108 -4.851 1.00 1.00 H new ATOM 0 HB3 ARG A 49 13.905 13.982 -3.865 1.00 1.00 H new ATOM 0 HG2 ARG A 49 15.321 14.404 -5.870 1.00 1.00 H new ATOM 0 HG3 ARG A 49 14.203 13.493 -6.866 1.00 1.00 H new ATOM 0 HD2 ARG A 49 12.381 15.120 -6.316 1.00 1.00 H new ATOM 0 HD3 ARG A 49 13.493 16.029 -5.311 1.00 1.00 H new ATOM 0 HE ARG A 49 14.691 15.735 -7.905 1.00 1.00 H new ATOM 0 HH11 ARG A 49 11.940 17.396 -6.345 1.00 1.00 H new ATOM 0 HH12 ARG A 49 11.923 18.719 -7.516 1.00 1.00 H new ATOM 0 HH21 ARG A 49 14.657 17.423 -9.389 1.00 1.00 H new ATOM 0 HH22 ARG A 49 13.475 18.729 -9.250 1.00 1.00 H new ATOM 685 N GLY A 50 16.979 11.632 -4.784 1.00 1.00 N ATOM 686 CA GLY A 50 18.394 11.954 -4.718 1.00 1.00 C ATOM 687 C GLY A 50 18.921 11.820 -3.288 1.00 1.00 C ATOM 688 O GLY A 50 19.393 10.754 -2.894 1.00 1.00 O ATOM 0 H GLY A 50 16.763 10.757 -5.262 1.00 1.00 H new ATOM 0 HA2 GLY A 50 18.953 11.291 -5.379 1.00 1.00 H new ATOM 0 HA3 GLY A 50 18.556 12.971 -5.075 1.00 1.00 H new ATOM 692 N ASP A 51 18.824 12.915 -2.550 1.00 1.00 N ATOM 693 CA ASP A 51 19.620 13.080 -1.346 1.00 1.00 C ATOM 694 C ASP A 51 18.734 12.853 -0.119 1.00 1.00 C ATOM 695 O ASP A 51 19.187 13.001 1.014 1.00 1.00 O ATOM 696 CB ASP A 51 20.198 14.494 -1.256 1.00 1.00 C ATOM 697 CG ASP A 51 21.221 14.704 -0.139 1.00 1.00 C ATOM 698 OD1 ASP A 51 22.340 14.080 -0.299 1.00 1.00 O ATOM 699 OD2 ASP A 51 20.965 15.427 0.835 1.00 1.00 O ATOM 0 H ASP A 51 18.206 13.698 -2.763 1.00 1.00 H new ATOM 0 HA ASP A 51 20.436 12.359 -1.381 1.00 1.00 H new ATOM 0 HB2 ASP A 51 20.667 14.740 -2.209 1.00 1.00 H new ATOM 0 HB3 ASP A 51 19.378 15.197 -1.114 1.00 1.00 H new ATOM 704 N MET A 52 17.487 12.497 -0.388 1.00 1.00 N ATOM 705 CA MET A 52 16.534 12.244 0.680 1.00 1.00 C ATOM 706 C MET A 52 16.750 10.859 1.292 1.00 1.00 C ATOM 707 O MET A 52 17.349 9.987 0.665 1.00 1.00 O ATOM 708 CB MET A 52 15.110 12.343 0.128 1.00 1.00 C ATOM 709 CG MET A 52 14.701 13.803 -0.079 1.00 1.00 C ATOM 710 SD MET A 52 13.063 13.884 -0.781 1.00 1.00 S ATOM 711 CE MET A 52 12.941 15.640 -1.080 1.00 1.00 C ATOM 0 H MET A 52 17.114 12.378 -1.330 1.00 1.00 H new ATOM 0 HA MET A 52 16.684 12.991 1.459 1.00 1.00 H new ATOM 0 HB2 MET A 52 15.045 11.806 -0.818 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.415 11.861 0.816 1.00 1.00 H new ATOM 0 HG2 MET A 52 14.724 14.334 0.872 1.00 1.00 H new ATOM 0 HG3 MET A 52 15.413 14.299 -0.739 1.00 1.00 H new ATOM 0 HE1 MET A 52 11.971 15.867 -1.521 1.00 1.00 H new ATOM 0 HE2 MET A 52 13.046 16.178 -0.138 1.00 1.00 H new ATOM 0 HE3 MET A 52 13.732 15.948 -1.764 1.00 1.00 H new ATOM 721 N PRO A 53 16.237 10.697 2.540 1.00 1.00 N ATOM 722 CA PRO A 53 16.158 9.380 3.151 1.00 1.00 C ATOM 723 C PRO A 53 15.021 8.560 2.540 1.00 1.00 C ATOM 724 O PRO A 53 13.966 9.102 2.211 1.00 1.00 O ATOM 725 CB PRO A 53 15.966 9.645 4.636 1.00 1.00 C ATOM 726 CG PRO A 53 15.481 11.083 4.743 1.00 1.00 C ATOM 727 CD PRO A 53 15.721 11.756 3.402 1.00 1.00 C ATOM 0 HA PRO A 53 17.053 8.783 2.979 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.240 8.955 5.065 1.00 1.00 H new ATOM 0 HB3 PRO A 53 16.899 9.506 5.182 1.00 1.00 H new ATOM 0 HG2 PRO A 53 14.422 11.111 5.000 1.00 1.00 H new ATOM 0 HG3 PRO A 53 16.015 11.608 5.535 1.00 1.00 H new ATOM 0 HD2 PRO A 53 14.800 12.179 3.001 1.00 1.00 H new ATOM 0 HD3 PRO A 53 16.434 12.575 3.493 1.00 1.00 H new ATOM 735 N ASP A 54 15.272 7.266 2.405 1.00 1.00 N ATOM 736 CA ASP A 54 14.247 6.347 1.941 1.00 1.00 C ATOM 737 C ASP A 54 13.216 6.137 3.053 1.00 1.00 C ATOM 738 O ASP A 54 13.577 5.826 4.187 1.00 1.00 O ATOM 739 CB ASP A 54 14.846 4.986 1.587 1.00 1.00 C ATOM 740 CG ASP A 54 15.675 4.336 2.697 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.569 5.100 3.229 1.00 1.00 O ATOM 742 OD2 ASP A 54 15.478 3.160 3.038 1.00 1.00 O ATOM 0 H ASP A 54 16.172 6.832 2.609 1.00 1.00 H new ATOM 0 HA ASP A 54 13.785 6.778 1.053 1.00 1.00 H new ATOM 0 HB2 ASP A 54 14.036 4.309 1.315 1.00 1.00 H new ATOM 0 HB3 ASP A 54 15.475 5.101 0.704 1.00 1.00 H new ATOM 747 N ASP A 55 11.955 6.316 2.689 1.00 1.00 N ATOM 748 CA ASP A 55 10.873 6.179 3.649 1.00 1.00 C ATOM 749 C ASP A 55 10.417 4.719 3.693 1.00 1.00 C ATOM 750 O ASP A 55 10.378 4.047 2.664 1.00 1.00 O ATOM 751 CB ASP A 55 9.672 7.038 3.250 1.00 1.00 C ATOM 752 CG ASP A 55 9.918 8.548 3.281 1.00 1.00 C ATOM 753 OD1 ASP A 55 11.067 9.009 3.237 1.00 1.00 O ATOM 754 OD2 ASP A 55 8.852 9.272 3.353 1.00 1.00 O ATOM 0 H ASP A 55 11.658 6.555 1.743 1.00 1.00 H new ATOM 0 HA ASP A 55 11.242 6.504 4.622 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.361 6.756 2.244 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.841 6.807 3.917 1.00 1.00 H new ATOM 759 N ARG A 56 10.083 4.273 4.895 1.00 1.00 N ATOM 760 CA ARG A 56 10.012 2.848 5.171 1.00 1.00 C ATOM 761 C ARG A 56 8.670 2.500 5.819 1.00 1.00 C ATOM 762 O ARG A 56 8.000 3.370 6.374 1.00 1.00 O ATOM 763 CB ARG A 56 11.147 2.409 6.097 1.00 1.00 C ATOM 764 CG ARG A 56 12.496 2.471 5.379 1.00 1.00 C ATOM 765 CD ARG A 56 13.652 2.459 6.381 1.00 1.00 C ATOM 766 NE ARG A 56 14.945 2.519 5.663 1.00 1.00 N ATOM 767 CZ ARG A 56 16.127 2.795 6.254 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.220 2.872 7.599 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.191 2.989 5.498 1.00 1.00 N ATOM 0 H ARG A 56 9.859 4.873 5.689 1.00 1.00 H new ATOM 0 HA ARG A 56 10.109 2.321 4.222 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.170 3.050 6.978 1.00 1.00 H new ATOM 0 HB3 ARG A 56 10.963 1.393 6.447 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.590 1.623 4.700 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.547 3.374 4.771 1.00 1.00 H new ATOM 0 HD2 ARG A 56 13.564 3.307 7.060 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.607 1.556 6.990 1.00 1.00 H new ATOM 0 HE ARG A 56 14.943 2.341 4.659 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.393 2.721 8.177 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.117 3.081 8.037 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.113 2.930 4.483 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.091 3.198 5.929 1.00 1.00 H new ATOM 782 N CYS A 57 8.318 1.226 5.727 1.00 1.00 N ATOM 783 CA CYS A 57 7.167 0.714 6.453 1.00 1.00 C ATOM 784 C CYS A 57 7.604 0.398 7.885 1.00 1.00 C ATOM 785 O CYS A 57 8.741 -0.012 8.115 1.00 1.00 O ATOM 786 CB CYS A 57 6.559 -0.507 5.758 1.00 1.00 C ATOM 787 SG CYS A 57 5.850 -0.175 4.105 1.00 1.00 S ATOM 0 H CYS A 57 8.809 0.533 5.161 1.00 1.00 H new ATOM 0 HA CYS A 57 6.380 1.468 6.473 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.329 -1.273 5.661 1.00 1.00 H new ATOM 0 HB3 CYS A 57 5.778 -0.920 6.397 1.00 1.00 H new ATOM 792 N THR A 58 6.677 0.599 8.810 1.00 1.00 N ATOM 793 CA THR A 58 6.936 0.294 10.207 1.00 1.00 C ATOM 794 C THR A 58 6.740 -1.200 10.471 1.00 1.00 C ATOM 795 O THR A 58 7.329 -1.752 11.400 1.00 1.00 O ATOM 796 CB THR A 58 6.032 1.186 11.060 1.00 1.00 C ATOM 797 OG1 THR A 58 4.812 1.248 10.326 1.00 1.00 O ATOM 798 CG2 THR A 58 6.515 2.637 11.104 1.00 1.00 C ATOM 0 H THR A 58 5.746 0.969 8.620 1.00 1.00 H new ATOM 0 HA THR A 58 7.971 0.506 10.474 1.00 1.00 H new ATOM 0 HB THR A 58 5.983 0.789 12.074 1.00 1.00 H new ATOM 0 HG1 THR A 58 4.167 1.806 10.809 1.00 1.00 H new ATOM 0 HG21 THR A 58 5.838 3.227 11.722 1.00 1.00 H new ATOM 0 HG22 THR A 58 7.519 2.674 11.528 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.532 3.045 10.094 1.00 1.00 H new ATOM 806 N GLY A 59 5.911 -1.812 9.637 1.00 1.00 N ATOM 807 CA GLY A 59 5.295 -3.080 9.992 1.00 1.00 C ATOM 808 C GLY A 59 4.201 -2.883 11.043 1.00 1.00 C ATOM 809 O GLY A 59 3.814 -3.829 11.727 1.00 1.00 O ATOM 0 H GLY A 59 5.652 -1.454 8.718 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.870 -3.544 9.102 1.00 1.00 H new ATOM 0 HA3 GLY A 59 6.054 -3.762 10.375 1.00 1.00 H new ATOM 813 N GLN A 60 3.732 -1.647 11.138 1.00 1.00 N ATOM 814 CA GLN A 60 2.708 -1.307 12.112 1.00 1.00 C ATOM 815 C GLN A 60 1.725 -0.296 11.519 1.00 1.00 C ATOM 816 O GLN A 60 1.109 0.477 12.250 1.00 1.00 O ATOM 817 CB GLN A 60 3.334 -0.772 13.401 1.00 1.00 C ATOM 818 CG GLN A 60 2.463 -1.107 14.614 1.00 1.00 C ATOM 819 CD GLN A 60 2.500 -2.607 14.918 1.00 1.00 C ATOM 820 OE1 GLN A 60 1.567 -3.344 14.648 1.00 1.00 O ATOM 821 NE2 GLN A 60 3.627 -3.014 15.495 1.00 1.00 N ATOM 0 H GLN A 60 4.042 -0.869 10.556 1.00 1.00 H new ATOM 0 HA GLN A 60 2.158 -2.214 12.363 1.00 1.00 H new ATOM 0 HB2 GLN A 60 4.327 -1.201 13.532 1.00 1.00 H new ATOM 0 HB3 GLN A 60 3.461 0.308 13.327 1.00 1.00 H new ATOM 0 HG2 GLN A 60 2.812 -0.548 15.482 1.00 1.00 H new ATOM 0 HG3 GLN A 60 1.436 -0.796 14.426 1.00 1.00 H new ATOM 0 HE21 GLN A 60 4.369 -2.343 15.694 1.00 1.00 H new ATOM 0 HE22 GLN A 60 3.749 -3.997 15.739 1.00 1.00 H new ATOM 830 N SER A 61 1.610 -0.336 10.200 1.00 1.00 N ATOM 831 CA SER A 61 0.691 0.548 9.502 1.00 1.00 C ATOM 832 C SER A 61 0.442 0.030 8.084 1.00 1.00 C ATOM 833 O SER A 61 1.250 -0.722 7.543 1.00 1.00 O ATOM 834 CB SER A 61 1.231 1.979 9.457 1.00 1.00 C ATOM 835 OG SER A 61 0.353 2.860 8.760 1.00 1.00 O ATOM 0 H SER A 61 2.138 -0.966 9.596 1.00 1.00 H new ATOM 0 HA SER A 61 -0.252 0.561 10.048 1.00 1.00 H new ATOM 0 HB2 SER A 61 1.378 2.343 10.474 1.00 1.00 H new ATOM 0 HB3 SER A 61 2.208 1.983 8.973 1.00 1.00 H new ATOM 0 HG SER A 61 0.876 3.560 8.316 1.00 1.00 H new ATOM 841 N ALA A 62 -0.681 0.454 7.523 1.00 1.00 N ATOM 842 CA ALA A 62 -0.956 0.205 6.118 1.00 1.00 C ATOM 843 C ALA A 62 -0.505 1.411 5.293 1.00 1.00 C ATOM 844 O ALA A 62 -0.371 1.319 4.073 1.00 1.00 O ATOM 845 CB ALA A 62 -2.444 -0.102 5.936 1.00 1.00 C ATOM 0 H ALA A 62 -1.411 0.968 8.016 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.398 -0.663 5.766 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.651 -0.289 4.882 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.708 -0.984 6.519 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.035 0.748 6.277 1.00 1.00 H new ATOM 851 N ASP A 63 -0.283 2.516 5.991 1.00 1.00 N ATOM 852 CA ASP A 63 0.106 3.751 5.332 1.00 1.00 C ATOM 853 C ASP A 63 1.487 4.178 5.836 1.00 1.00 C ATOM 854 O ASP A 63 1.786 4.054 7.022 1.00 1.00 O ATOM 855 CB ASP A 63 -0.881 4.878 5.646 1.00 1.00 C ATOM 856 CG ASP A 63 -1.341 4.946 7.104 1.00 1.00 C ATOM 857 OD1 ASP A 63 -2.227 4.068 7.436 1.00 1.00 O ATOM 858 OD2 ASP A 63 -0.880 5.794 7.881 1.00 1.00 O ATOM 0 H ASP A 63 -0.365 2.581 7.006 1.00 1.00 H new ATOM 0 HA ASP A 63 0.117 3.571 4.257 1.00 1.00 H new ATOM 0 HB2 ASP A 63 -0.419 5.829 5.381 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -1.758 4.761 5.009 1.00 1.00 H new ATOM 863 N CYS A 64 2.293 4.673 4.907 1.00 1.00 N ATOM 864 CA CYS A 64 3.662 5.041 5.224 1.00 1.00 C ATOM 865 C CYS A 64 3.633 6.292 6.104 1.00 1.00 C ATOM 866 O CYS A 64 3.034 7.301 5.735 1.00 1.00 O ATOM 867 CB CYS A 64 4.497 5.253 3.959 1.00 1.00 C ATOM 868 SG CYS A 64 6.308 5.250 4.226 1.00 1.00 S ATOM 0 H CYS A 64 2.024 4.827 3.935 1.00 1.00 H new ATOM 0 HA CYS A 64 4.143 4.228 5.767 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.248 4.471 3.241 1.00 1.00 H new ATOM 0 HB3 CYS A 64 4.212 6.203 3.507 1.00 1.00 H new ATOM 873 N PRO A 65 4.303 6.182 7.282 1.00 1.00 N ATOM 874 CA PRO A 65 4.481 7.332 8.152 1.00 1.00 C ATOM 875 C PRO A 65 5.543 8.282 7.595 1.00 1.00 C ATOM 876 O PRO A 65 5.225 9.387 7.159 1.00 1.00 O ATOM 877 CB PRO A 65 4.857 6.748 9.504 1.00 1.00 C ATOM 878 CG PRO A 65 5.329 5.329 9.229 1.00 1.00 C ATOM 879 CD PRO A 65 4.909 4.965 7.814 1.00 1.00 C ATOM 0 HA PRO A 65 3.581 7.942 8.233 1.00 1.00 H new ATOM 0 HB2 PRO A 65 5.643 7.336 9.978 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.003 6.751 10.182 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.411 5.259 9.336 1.00 1.00 H new ATOM 0 HG3 PRO A 65 4.892 4.635 9.947 1.00 1.00 H new ATOM 0 HD2 PRO A 65 5.765 4.654 7.215 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.201 4.137 7.812 1.00 1.00 H new ATOM 887 N ARG A 66 6.784 7.816 7.629 1.00 1.00 N ATOM 888 CA ARG A 66 7.907 8.651 7.238 1.00 1.00 C ATOM 889 C ARG A 66 9.184 7.813 7.146 1.00 1.00 C ATOM 890 O ARG A 66 9.848 7.799 6.111 1.00 1.00 O ATOM 891 CB ARG A 66 8.122 9.789 8.240 1.00 1.00 C ATOM 892 CG ARG A 66 9.210 10.748 7.753 1.00 1.00 C ATOM 893 CD ARG A 66 9.316 11.967 8.672 1.00 1.00 C ATOM 894 NE ARG A 66 8.131 12.836 8.500 1.00 1.00 N ATOM 895 CZ ARG A 66 7.887 13.940 9.237 1.00 1.00 C ATOM 896 NH1 ARG A 66 8.768 14.343 10.178 1.00 1.00 N ATOM 897 NH2 ARG A 66 6.776 14.620 9.024 1.00 1.00 N ATOM 0 H ARG A 66 7.036 6.872 7.921 1.00 1.00 H new ATOM 0 HA ARG A 66 7.679 9.080 6.262 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.189 10.334 8.383 1.00 1.00 H new ATOM 0 HB3 ARG A 66 8.402 9.377 9.209 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.168 10.230 7.718 1.00 1.00 H new ATOM 0 HG3 ARG A 66 8.986 11.072 6.737 1.00 1.00 H new ATOM 0 HD2 ARG A 66 9.393 11.644 9.710 1.00 1.00 H new ATOM 0 HD3 ARG A 66 10.223 12.526 8.444 1.00 1.00 H new ATOM 0 HE ARG A 66 7.455 12.585 7.778 1.00 1.00 H new ATOM 0 HH11 ARG A 66 9.625 13.812 10.335 1.00 1.00 H new ATOM 0 HH12 ARG A 66 8.577 15.178 10.731 1.00 1.00 H new ATOM 0 HH21 ARG A 66 6.116 14.309 8.311 1.00 1.00 H new ATOM 0 HH22 ARG A 66 6.577 15.457 9.573 1.00 1.00 H new ATOM 910 N TYR A 67 9.490 7.136 8.242 1.00 1.00 N ATOM 911 CA TYR A 67 10.723 6.373 8.331 1.00 1.00 C ATOM 912 C TYR A 67 10.622 5.290 9.408 1.00 1.00 C ATOM 913 O TYR A 67 9.704 5.307 10.226 1.00 1.00 O ATOM 914 CB TYR A 67 11.810 7.373 8.732 1.00 1.00 C ATOM 915 CG TYR A 67 13.235 6.871 8.496 1.00 1.00 C ATOM 916 CD1 TYR A 67 13.840 7.063 7.271 1.00 1.00 C ATOM 917 CD2 TYR A 67 13.916 6.226 9.508 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.181 6.590 7.048 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.258 5.753 9.286 1.00 1.00 C ATOM 920 CZ TYR A 67 15.825 5.959 8.067 1.00 1.00 C ATOM 921 OH TYR A 67 17.093 5.512 7.856 1.00 1.00 O ATOM 0 H TYR A 67 8.905 7.100 9.077 1.00 1.00 H new ATOM 0 HA TYR A 67 10.937 5.879 7.383 1.00 1.00 H new ATOM 0 HB2 TYR A 67 11.664 8.297 8.172 1.00 1.00 H new ATOM 0 HB3 TYR A 67 11.692 7.618 9.788 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.307 7.568 6.479 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.442 6.076 10.467 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.665 6.733 6.093 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.802 5.246 10.070 1.00 1.00 H new ATOM 0 HH TYR A 67 17.428 5.083 8.671 1.00 1.00 H new ATOM 931 N HIS A 68 11.578 4.374 9.372 1.00 1.00 N ATOM 932 CA HIS A 68 11.652 3.329 10.380 1.00 1.00 C ATOM 933 C HIS A 68 13.102 2.866 10.531 1.00 1.00 C ATOM 934 O HIS A 68 13.472 2.522 11.675 1.00 1.00 O ATOM 935 CB HIS A 68 10.695 2.185 10.047 1.00 1.00 C ATOM 936 CG HIS A 68 10.671 1.083 11.079 1.00 1.00 C ATOM 937 ND1 HIS A 68 10.113 1.246 12.336 1.00 1.00 N ATOM 938 CD2 HIS A 68 11.140 -0.196 11.030 1.00 1.00 C ATOM 939 CE1 HIS A 68 10.248 0.110 13.003 1.00 1.00 C ATOM 940 NE2 HIS A 68 10.885 -0.782 12.192 1.00 1.00 N ATOM 941 OXT HIS A 68 13.809 2.863 9.500 1.00 1.00 O ATOM 0 H HIS A 68 12.308 4.333 8.661 1.00 1.00 H new ATOM 0 HA HIS A 68 11.331 3.723 11.344 1.00 1.00 H new ATOM 0 HB2 HIS A 68 9.688 2.588 9.937 1.00 1.00 H new ATOM 0 HB3 HIS A 68 10.975 1.760 9.083 1.00 1.00 H new ATOM 0 HD2 HIS A 68 11.636 -0.655 10.187 1.00 1.00 H new ATOM 0 HE1 HIS A 68 9.912 -0.077 14.012 1.00 1.00 H new ATOM 0 HE2 HIS A 68 11.126 -1.742 12.439 1.00 1.00 H new