USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 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 Set 1.1: A 35 GLN : amide:sc=-0.000544 X(o=-0.00054,f=-0.12) USER MOD Set 1.2: A 37 LYS NZ :NH3+ -164:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 115:sc= 1.08 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0395 K(o=-0.04,f=-8.1!) USER MOD Single : A 18 THR OG1 : rot 134:sc= 0.231 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0959 X(o=-0.096,f=-0.092) USER MOD Single : A 39 SER OG : rot 175:sc= 0.613 USER MOD Single : A 43 LYS NZ :NH3+ 176:sc= -0.0379 (180deg=-0.0581) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 90:sc= -0.167 USER MOD Single : A 60 GLN : amide:sc= -0.964 X(o=-0.96,f=-1) USER MOD Single : A 61 SER OG : rot -88:sc= 1.23 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.644 K(o=0.64,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 3 -18.309 1.873 6.231 1.00 1.00 N ATOM 32 CA GLU A 3 -16.950 2.354 6.057 1.00 1.00 C ATOM 33 C GLU A 3 -16.156 1.394 5.169 1.00 1.00 C ATOM 34 O GLU A 3 -15.976 0.228 5.515 1.00 1.00 O ATOM 35 CB GLU A 3 -16.260 2.548 7.409 1.00 1.00 C ATOM 36 CG GLU A 3 -17.168 3.300 8.385 1.00 1.00 C ATOM 37 CD GLU A 3 -17.557 4.671 7.828 1.00 1.00 C ATOM 38 OE1 GLU A 3 -16.770 5.286 7.092 1.00 1.00 O ATOM 39 OE2 GLU A 3 -18.722 5.094 8.183 1.00 1.00 O ATOM 0 HA GLU A 3 -16.990 3.325 5.563 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -15.994 1.578 7.828 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -15.331 3.101 7.271 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -18.066 2.713 8.577 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -16.658 3.423 9.340 1.00 1.00 H new ATOM 46 N CYS A 4 -15.701 1.920 4.041 1.00 1.00 N ATOM 47 CA CYS A 4 -15.088 1.088 3.021 1.00 1.00 C ATOM 48 C CYS A 4 -13.608 0.915 3.369 1.00 1.00 C ATOM 49 O CYS A 4 -12.920 1.889 3.673 1.00 1.00 O ATOM 50 CB CYS A 4 -15.281 1.675 1.621 1.00 1.00 C ATOM 51 SG CYS A 4 -17.026 1.888 1.112 1.00 1.00 S ATOM 0 H CYS A 4 -15.745 2.913 3.812 1.00 1.00 H new ATOM 0 HA CYS A 4 -15.573 0.112 3.004 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -14.783 2.644 1.577 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -14.783 1.028 0.899 1.00 1.00 H new ATOM 56 N ASP A 5 -13.160 -0.330 3.311 1.00 1.00 N ATOM 57 CA ASP A 5 -11.770 -0.641 3.596 1.00 1.00 C ATOM 58 C ASP A 5 -10.926 -0.372 2.348 1.00 1.00 C ATOM 59 O ASP A 5 -9.698 -0.382 2.411 1.00 1.00 O ATOM 60 CB ASP A 5 -11.600 -2.114 3.973 1.00 1.00 C ATOM 61 CG ASP A 5 -12.114 -2.488 5.365 1.00 1.00 C ATOM 62 OD1 ASP A 5 -12.079 -1.534 6.233 1.00 1.00 O ATOM 63 OD2 ASP A 5 -12.526 -3.632 5.608 1.00 1.00 O ATOM 0 H ASP A 5 -13.736 -1.137 3.070 1.00 1.00 H new ATOM 0 HA ASP A 5 -11.449 -0.017 4.430 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -12.119 -2.725 3.234 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -10.542 -2.370 3.912 1.00 1.00 H new ATOM 68 N CYS A 6 -11.619 -0.139 1.243 1.00 1.00 N ATOM 69 CA CYS A 6 -10.961 0.310 0.028 1.00 1.00 C ATOM 70 C CYS A 6 -11.667 1.577 -0.460 1.00 1.00 C ATOM 71 O CYS A 6 -12.776 1.880 -0.025 1.00 1.00 O ATOM 72 CB CYS A 6 -10.944 -0.782 -1.043 1.00 1.00 C ATOM 73 SG CYS A 6 -10.198 -2.367 -0.512 1.00 1.00 S ATOM 0 H CYS A 6 -12.630 -0.253 1.164 1.00 1.00 H new ATOM 0 HA CYS A 6 -9.916 0.536 0.240 1.00 1.00 H new ATOM 0 HB2 CYS A 6 -11.968 -0.969 -1.367 1.00 1.00 H new ATOM 0 HB3 CYS A 6 -10.397 -0.412 -1.910 1.00 1.00 H new ATOM 78 N SER A 7 -10.994 2.282 -1.358 1.00 1.00 N ATOM 79 CA SER A 7 -11.626 3.374 -2.078 1.00 1.00 C ATOM 80 C SER A 7 -12.329 2.838 -3.327 1.00 1.00 C ATOM 81 O SER A 7 -13.368 3.360 -3.730 1.00 1.00 O ATOM 82 CB SER A 7 -10.603 4.445 -2.463 1.00 1.00 C ATOM 83 OG SER A 7 -9.613 4.626 -1.455 1.00 1.00 O ATOM 0 H SER A 7 -10.018 2.118 -1.603 1.00 1.00 H new ATOM 0 HA SER A 7 -12.364 3.835 -1.422 1.00 1.00 H new ATOM 0 HB2 SER A 7 -10.120 4.165 -3.399 1.00 1.00 H new ATOM 0 HB3 SER A 7 -11.117 5.390 -2.640 1.00 1.00 H new ATOM 0 HG SER A 7 -8.739 4.350 -1.802 1.00 1.00 H new ATOM 89 N SER A 8 -11.735 1.804 -3.904 1.00 1.00 N ATOM 90 CA SER A 8 -12.172 1.321 -5.203 1.00 1.00 C ATOM 91 C SER A 8 -12.890 -0.021 -5.048 1.00 1.00 C ATOM 92 O SER A 8 -12.515 -0.836 -4.206 1.00 1.00 O ATOM 93 CB SER A 8 -10.989 1.181 -6.164 1.00 1.00 C ATOM 94 OG SER A 8 -10.403 2.441 -6.477 1.00 1.00 O ATOM 0 H SER A 8 -10.955 1.288 -3.496 1.00 1.00 H new ATOM 0 HA SER A 8 -12.864 2.050 -5.624 1.00 1.00 H new ATOM 0 HB2 SER A 8 -10.235 0.531 -5.719 1.00 1.00 H new ATOM 0 HB3 SER A 8 -11.323 0.699 -7.082 1.00 1.00 H new ATOM 0 HG SER A 8 -9.651 2.308 -7.091 1.00 1.00 H new ATOM 100 N PRO A 9 -13.938 -0.213 -5.894 1.00 1.00 N ATOM 101 CA PRO A 9 -14.596 -1.506 -5.987 1.00 1.00 C ATOM 102 C PRO A 9 -13.737 -2.503 -6.769 1.00 1.00 C ATOM 103 O PRO A 9 -13.876 -3.713 -6.599 1.00 1.00 O ATOM 104 CB PRO A 9 -15.930 -1.220 -6.656 1.00 1.00 C ATOM 105 CG PRO A 9 -15.778 0.135 -7.329 1.00 1.00 C ATOM 106 CD PRO A 9 -14.522 0.790 -6.779 1.00 1.00 C ATOM 0 HA PRO A 9 -14.745 -1.974 -5.014 1.00 1.00 H new ATOM 0 HB2 PRO A 9 -16.175 -1.993 -7.385 1.00 1.00 H new ATOM 0 HB3 PRO A 9 -16.738 -1.204 -5.925 1.00 1.00 H new ATOM 0 HG2 PRO A 9 -15.705 0.018 -8.410 1.00 1.00 H new ATOM 0 HG3 PRO A 9 -16.651 0.758 -7.134 1.00 1.00 H new ATOM 0 HD2 PRO A 9 -13.834 1.061 -7.580 1.00 1.00 H new ATOM 0 HD3 PRO A 9 -14.758 1.706 -6.238 1.00 1.00 H new ATOM 114 N GLU A 10 -12.869 -1.957 -7.607 1.00 1.00 N ATOM 115 CA GLU A 10 -11.996 -2.784 -8.424 1.00 1.00 C ATOM 116 C GLU A 10 -10.861 -3.357 -7.573 1.00 1.00 C ATOM 117 O GLU A 10 -10.209 -4.321 -7.971 1.00 1.00 O ATOM 118 CB GLU A 10 -11.446 -1.992 -9.612 1.00 1.00 C ATOM 119 CG GLU A 10 -12.566 -1.614 -10.584 1.00 1.00 C ATOM 120 CD GLU A 10 -12.018 -0.807 -11.762 1.00 1.00 C ATOM 121 OE1 GLU A 10 -10.816 -0.507 -11.804 1.00 1.00 O ATOM 122 OE2 GLU A 10 -12.891 -0.491 -12.658 1.00 1.00 O ATOM 0 H GLU A 10 -12.751 -0.952 -7.738 1.00 1.00 H new ATOM 0 HA GLU A 10 -12.580 -3.614 -8.822 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -10.950 -1.090 -9.254 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -10.693 -2.585 -10.132 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -13.053 -2.517 -10.952 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -13.325 -1.032 -10.061 1.00 1.00 H new ATOM 129 N ASN A 11 -10.658 -2.739 -6.419 1.00 1.00 N ATOM 130 CA ASN A 11 -9.659 -3.218 -5.478 1.00 1.00 C ATOM 131 C ASN A 11 -10.006 -4.649 -5.058 1.00 1.00 C ATOM 132 O ASN A 11 -11.036 -4.881 -4.427 1.00 1.00 O ATOM 133 CB ASN A 11 -9.626 -2.350 -4.219 1.00 1.00 C ATOM 134 CG ASN A 11 -8.381 -2.646 -3.382 1.00 1.00 C ATOM 135 OD1 ASN A 11 -7.995 -3.785 -3.177 1.00 1.00 O ATOM 136 ND2 ASN A 11 -7.776 -1.560 -2.910 1.00 1.00 N ATOM 0 H ASN A 11 -11.168 -1.910 -6.114 1.00 1.00 H new ATOM 0 HA ASN A 11 -8.686 -3.177 -5.969 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -9.638 -1.297 -4.499 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.521 -2.532 -3.624 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -6.936 -1.652 -2.339 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -8.152 -0.635 -3.119 1.00 1.00 H new ATOM 143 N PRO A 12 -9.102 -5.592 -5.433 1.00 1.00 N ATOM 144 CA PRO A 12 -9.392 -7.008 -5.280 1.00 1.00 C ATOM 145 C PRO A 12 -9.281 -7.435 -3.814 1.00 1.00 C ATOM 146 O PRO A 12 -9.586 -8.576 -3.471 1.00 1.00 O ATOM 147 CB PRO A 12 -8.393 -7.714 -6.181 1.00 1.00 C ATOM 148 CG PRO A 12 -7.285 -6.707 -6.445 1.00 1.00 C ATOM 149 CD PRO A 12 -7.786 -5.339 -6.011 1.00 1.00 C ATOM 0 HA PRO A 12 -10.413 -7.261 -5.565 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -8.000 -8.610 -5.701 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -8.863 -8.031 -7.112 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -6.385 -6.977 -5.893 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -7.020 -6.699 -7.502 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -7.115 -4.884 -5.283 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -7.850 -4.654 -6.857 1.00 1.00 H new ATOM 157 N CYS A 13 -8.843 -6.494 -2.989 1.00 1.00 N ATOM 158 CA CYS A 13 -8.838 -6.705 -1.552 1.00 1.00 C ATOM 159 C CYS A 13 -10.281 -6.620 -1.048 1.00 1.00 C ATOM 160 O CYS A 13 -10.641 -7.279 -0.075 1.00 1.00 O ATOM 161 CB CYS A 13 -7.924 -5.707 -0.837 1.00 1.00 C ATOM 162 SG CYS A 13 -6.231 -5.589 -1.522 1.00 1.00 S ATOM 0 H CYS A 13 -8.490 -5.585 -3.289 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.434 -7.692 -1.329 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.386 -4.721 -0.876 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -7.857 -5.986 0.214 1.00 1.00 H new ATOM 167 N CYS A 14 -11.065 -5.801 -1.732 1.00 1.00 N ATOM 168 CA CYS A 14 -12.427 -5.535 -1.302 1.00 1.00 C ATOM 169 C CYS A 14 -13.382 -6.083 -2.363 1.00 1.00 C ATOM 170 O CYS A 14 -13.078 -6.047 -3.555 1.00 1.00 O ATOM 171 CB CYS A 14 -12.656 -4.046 -1.040 1.00 1.00 C ATOM 172 SG CYS A 14 -11.718 -3.361 0.374 1.00 1.00 S ATOM 0 H CYS A 14 -10.783 -5.312 -2.582 1.00 1.00 H new ATOM 0 HA CYS A 14 -12.616 -6.036 -0.353 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -12.390 -3.489 -1.938 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -13.719 -3.882 -0.866 1.00 1.00 H new ATOM 177 N ASP A 15 -14.519 -6.577 -1.894 1.00 1.00 N ATOM 178 CA ASP A 15 -15.647 -6.829 -2.774 1.00 1.00 C ATOM 179 C ASP A 15 -16.438 -5.534 -2.966 1.00 1.00 C ATOM 180 O ASP A 15 -16.436 -4.667 -2.094 1.00 1.00 O ATOM 181 CB ASP A 15 -16.589 -7.876 -2.177 1.00 1.00 C ATOM 182 CG ASP A 15 -17.571 -8.503 -3.168 1.00 1.00 C ATOM 183 OD1 ASP A 15 -17.124 -9.535 -3.799 1.00 1.00 O ATOM 184 OD2 ASP A 15 -18.705 -8.029 -3.329 1.00 1.00 O ATOM 0 H ASP A 15 -14.683 -6.810 -0.914 1.00 1.00 H new ATOM 0 HA ASP A 15 -15.258 -7.195 -3.724 1.00 1.00 H new ATOM 0 HB2 ASP A 15 -15.990 -8.670 -1.731 1.00 1.00 H new ATOM 0 HB3 ASP A 15 -17.157 -7.414 -1.370 1.00 1.00 H new ATOM 189 N ALA A 16 -17.097 -5.445 -4.112 1.00 1.00 N ATOM 190 CA ALA A 16 -17.859 -4.254 -4.446 1.00 1.00 C ATOM 191 C ALA A 16 -19.091 -4.172 -3.544 1.00 1.00 C ATOM 192 O ALA A 16 -19.512 -3.082 -3.159 1.00 1.00 O ATOM 193 CB ALA A 16 -18.225 -4.283 -5.932 1.00 1.00 C ATOM 0 H ALA A 16 -17.119 -6.178 -4.821 1.00 1.00 H new ATOM 0 HA ALA A 16 -17.264 -3.357 -4.273 1.00 1.00 H new ATOM 0 HB1 ALA A 16 -18.797 -3.390 -6.183 1.00 1.00 H new ATOM 0 HB2 ALA A 16 -17.314 -4.311 -6.530 1.00 1.00 H new ATOM 0 HB3 ALA A 16 -18.825 -5.169 -6.142 1.00 1.00 H new ATOM 199 N ALA A 17 -19.636 -5.339 -3.231 1.00 1.00 N ATOM 200 CA ALA A 17 -20.904 -5.408 -2.524 1.00 1.00 C ATOM 201 C ALA A 17 -20.696 -4.973 -1.072 1.00 1.00 C ATOM 202 O ALA A 17 -21.541 -4.286 -0.499 1.00 1.00 O ATOM 203 CB ALA A 17 -21.472 -6.823 -2.633 1.00 1.00 C ATOM 0 H ALA A 17 -19.222 -6.244 -3.454 1.00 1.00 H new ATOM 0 HA ALA A 17 -21.631 -4.730 -2.971 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -22.423 -6.875 -2.103 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -21.627 -7.073 -3.683 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -20.771 -7.531 -2.191 1.00 1.00 H new ATOM 209 N THR A 18 -19.567 -5.391 -0.517 1.00 1.00 N ATOM 210 CA THR A 18 -19.256 -5.087 0.868 1.00 1.00 C ATOM 211 C THR A 18 -18.548 -3.735 0.972 1.00 1.00 C ATOM 212 O THR A 18 -18.681 -3.035 1.974 1.00 1.00 O ATOM 213 CB THR A 18 -18.436 -6.247 1.435 1.00 1.00 C ATOM 214 OG1 THR A 18 -17.259 -6.265 0.633 1.00 1.00 O ATOM 215 CG2 THR A 18 -19.087 -7.607 1.172 1.00 1.00 C ATOM 0 H THR A 18 -18.857 -5.938 -1.003 1.00 1.00 H new ATOM 0 HA THR A 18 -20.163 -4.990 1.464 1.00 1.00 H new ATOM 0 HB THR A 18 -18.305 -6.108 2.508 1.00 1.00 H new ATOM 0 HG1 THR A 18 -16.472 -6.357 1.209 1.00 1.00 H new ATOM 0 HG21 THR A 18 -18.465 -8.396 1.595 1.00 1.00 H new ATOM 0 HG22 THR A 18 -20.073 -7.634 1.636 1.00 1.00 H new ATOM 0 HG23 THR A 18 -19.187 -7.761 0.098 1.00 1.00 H new ATOM 223 N CYS A 19 -17.809 -3.408 -0.079 1.00 1.00 N ATOM 224 CA CYS A 19 -16.951 -2.235 -0.055 1.00 1.00 C ATOM 225 C CYS A 19 -15.794 -2.507 0.908 1.00 1.00 C ATOM 226 O CYS A 19 -15.109 -1.579 1.337 1.00 1.00 O ATOM 227 CB CYS A 19 -17.729 -0.974 0.326 1.00 1.00 C ATOM 228 SG CYS A 19 -17.137 0.563 -0.473 1.00 1.00 S ATOM 0 H CYS A 19 -17.787 -3.935 -0.952 1.00 1.00 H new ATOM 0 HA CYS A 19 -16.554 -2.049 -1.053 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -18.778 -1.120 0.069 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -17.680 -0.847 1.407 1.00 1.00 H new ATOM 233 N LYS A 20 -15.613 -3.780 1.220 1.00 1.00 N ATOM 234 CA LYS A 20 -14.829 -4.161 2.384 1.00 1.00 C ATOM 235 C LYS A 20 -14.132 -5.496 2.110 1.00 1.00 C ATOM 236 O LYS A 20 -14.488 -6.204 1.169 1.00 1.00 O ATOM 237 CB LYS A 20 -15.705 -4.172 3.639 1.00 1.00 C ATOM 238 CG LYS A 20 -15.601 -2.843 4.390 1.00 1.00 C ATOM 239 CD LYS A 20 -16.410 -2.884 5.689 1.00 1.00 C ATOM 240 CE LYS A 20 -17.892 -2.617 5.420 1.00 1.00 C ATOM 241 NZ LYS A 20 -18.645 -2.546 6.693 1.00 1.00 N ATOM 0 H LYS A 20 -15.995 -4.562 0.688 1.00 1.00 H new ATOM 0 HA LYS A 20 -14.047 -3.426 2.574 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -16.743 -4.357 3.361 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -15.400 -4.989 4.293 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -14.556 -2.628 4.614 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -15.964 -2.034 3.757 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -16.293 -3.858 6.164 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -16.023 -2.141 6.386 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -18.005 -1.682 4.871 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -18.302 -3.408 4.792 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -19.649 -2.364 6.493 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -18.551 -3.448 7.203 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -18.264 -1.776 7.279 1.00 1.00 H new ATOM 254 N LEU A 21 -13.150 -5.797 2.947 1.00 1.00 N ATOM 255 CA LEU A 21 -12.178 -6.826 2.621 1.00 1.00 C ATOM 256 C LEU A 21 -12.894 -8.170 2.474 1.00 1.00 C ATOM 257 O LEU A 21 -13.699 -8.545 3.326 1.00 1.00 O ATOM 258 CB LEU A 21 -11.047 -6.840 3.652 1.00 1.00 C ATOM 259 CG LEU A 21 -10.321 -5.512 3.869 1.00 1.00 C ATOM 260 CD1 LEU A 21 -9.642 -5.476 5.240 1.00 1.00 C ATOM 261 CD2 LEU A 21 -9.333 -5.235 2.733 1.00 1.00 C ATOM 0 H LEU A 21 -13.007 -5.346 3.851 1.00 1.00 H new ATOM 0 HA LEU A 21 -11.703 -6.612 1.664 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -11.457 -7.167 4.607 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -10.314 -7.587 3.347 1.00 1.00 H new ATOM 0 HG LEU A 21 -11.061 -4.712 3.855 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -9.133 -4.521 5.369 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -10.393 -5.595 6.021 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -8.916 -6.286 5.308 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -8.830 -4.285 2.912 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.593 -6.035 2.691 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -9.871 -5.188 1.786 1.00 1.00 H new ATOM 273 N ARG A 22 -12.575 -8.859 1.388 1.00 1.00 N ATOM 274 CA ARG A 22 -12.857 -10.280 1.294 1.00 1.00 C ATOM 275 C ARG A 22 -11.820 -11.081 2.085 1.00 1.00 C ATOM 276 O ARG A 22 -12.148 -11.703 3.095 1.00 1.00 O ATOM 277 CB ARG A 22 -12.850 -10.749 -0.163 1.00 1.00 C ATOM 278 CG ARG A 22 -13.688 -9.818 -1.041 1.00 1.00 C ATOM 279 CD ARG A 22 -12.844 -9.220 -2.168 1.00 1.00 C ATOM 280 NE ARG A 22 -12.344 -10.297 -3.051 1.00 1.00 N ATOM 281 CZ ARG A 22 -12.256 -10.196 -4.394 1.00 1.00 C ATOM 282 NH1 ARG A 22 -12.326 -8.989 -4.996 1.00 1.00 N ATOM 283 NH2 ARG A 22 -12.099 -11.293 -5.111 1.00 1.00 N ATOM 0 H ARG A 22 -12.124 -8.459 0.566 1.00 1.00 H new ATOM 0 HA ARG A 22 -13.849 -10.449 1.713 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -11.826 -10.781 -0.534 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -13.243 -11.764 -0.224 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -14.528 -10.369 -1.464 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -14.107 -9.017 -0.432 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -13.441 -8.513 -2.745 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -12.006 -8.663 -1.750 1.00 1.00 H new ATOM 0 HE ARG A 22 -12.047 -11.171 -2.617 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -12.446 -8.146 -4.435 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -12.259 -8.921 -6.011 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -12.046 -12.201 -4.649 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -12.031 -11.233 -6.127 1.00 1.00 H new ATOM 296 N PRO A 23 -10.557 -11.040 1.583 1.00 1.00 N ATOM 297 CA PRO A 23 -9.669 -12.185 1.693 1.00 1.00 C ATOM 298 C PRO A 23 -9.135 -12.330 3.118 1.00 1.00 C ATOM 299 O PRO A 23 -9.618 -11.669 4.036 1.00 1.00 O ATOM 300 CB PRO A 23 -8.573 -11.933 0.670 1.00 1.00 C ATOM 301 CG PRO A 23 -8.630 -10.447 0.356 1.00 1.00 C ATOM 302 CD PRO A 23 -9.942 -9.906 0.900 1.00 1.00 C ATOM 0 HA PRO A 23 -10.174 -13.130 1.491 1.00 1.00 H new ATOM 0 HB2 PRO A 23 -7.597 -12.211 1.067 1.00 1.00 H new ATOM 0 HB3 PRO A 23 -8.733 -12.529 -0.229 1.00 1.00 H new ATOM 0 HG2 PRO A 23 -7.786 -9.928 0.810 1.00 1.00 H new ATOM 0 HG3 PRO A 23 -8.565 -10.281 -0.719 1.00 1.00 H new ATOM 0 HD2 PRO A 23 -9.774 -9.075 1.585 1.00 1.00 H new ATOM 0 HD3 PRO A 23 -10.580 -9.534 0.098 1.00 1.00 H new ATOM 310 N GLY A 24 -8.145 -13.199 3.260 1.00 1.00 N ATOM 311 CA GLY A 24 -7.305 -13.190 4.445 1.00 1.00 C ATOM 312 C GLY A 24 -6.401 -11.955 4.468 1.00 1.00 C ATOM 313 O GLY A 24 -5.179 -12.075 4.406 1.00 1.00 O ATOM 0 H GLY A 24 -7.906 -13.914 2.573 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -7.930 -13.204 5.338 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -6.694 -14.093 4.469 1.00 1.00 H new ATOM 317 N ALA A 25 -7.038 -10.797 4.558 1.00 1.00 N ATOM 318 CA ALA A 25 -6.339 -9.540 4.353 1.00 1.00 C ATOM 319 C ALA A 25 -6.490 -8.668 5.601 1.00 1.00 C ATOM 320 O ALA A 25 -7.381 -8.896 6.418 1.00 1.00 O ATOM 321 CB ALA A 25 -6.876 -8.856 3.095 1.00 1.00 C ATOM 0 H ALA A 25 -8.031 -10.703 4.770 1.00 1.00 H new ATOM 0 HA ALA A 25 -5.274 -9.714 4.199 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -6.351 -7.913 2.941 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.718 -9.504 2.233 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.942 -8.663 3.213 1.00 1.00 H new ATOM 327 N GLN A 26 -5.606 -7.688 5.710 1.00 1.00 N ATOM 328 CA GLN A 26 -5.621 -6.789 6.851 1.00 1.00 C ATOM 329 C GLN A 26 -6.039 -5.383 6.414 1.00 1.00 C ATOM 330 O GLN A 26 -6.779 -4.703 7.123 1.00 1.00 O ATOM 331 CB GLN A 26 -4.259 -6.764 7.548 1.00 1.00 C ATOM 332 CG GLN A 26 -4.013 -8.062 8.319 1.00 1.00 C ATOM 333 CD GLN A 26 -4.811 -8.084 9.624 1.00 1.00 C ATOM 334 OE1 GLN A 26 -5.800 -8.783 9.766 1.00 1.00 O ATOM 335 NE2 GLN A 26 -4.328 -7.280 10.567 1.00 1.00 N ATOM 0 H GLN A 26 -4.874 -7.497 5.026 1.00 1.00 H new ATOM 0 HA GLN A 26 -6.353 -7.158 7.569 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -3.471 -6.621 6.809 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -4.212 -5.916 8.232 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -4.295 -8.915 7.702 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -2.950 -8.164 8.537 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -3.495 -6.721 10.383 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -4.791 -7.223 11.474 1.00 1.00 H new ATOM 344 N CYS A 27 -5.548 -4.990 5.248 1.00 1.00 N ATOM 345 CA CYS A 27 -5.814 -3.657 4.735 1.00 1.00 C ATOM 346 C CYS A 27 -6.185 -3.778 3.255 1.00 1.00 C ATOM 347 O CYS A 27 -5.928 -4.804 2.628 1.00 1.00 O ATOM 348 CB CYS A 27 -4.625 -2.719 4.951 1.00 1.00 C ATOM 349 SG CYS A 27 -3.038 -3.324 4.272 1.00 1.00 S ATOM 0 H CYS A 27 -4.967 -5.571 4.644 1.00 1.00 H new ATOM 0 HA CYS A 27 -6.645 -3.213 5.282 1.00 1.00 H new ATOM 0 HB2 CYS A 27 -4.854 -1.755 4.498 1.00 1.00 H new ATOM 0 HB3 CYS A 27 -4.505 -2.548 6.021 1.00 1.00 H new ATOM 354 N GLY A 28 -6.784 -2.714 2.739 1.00 1.00 N ATOM 355 CA GLY A 28 -7.139 -2.664 1.332 1.00 1.00 C ATOM 356 C GLY A 28 -6.185 -1.752 0.557 1.00 1.00 C ATOM 357 O GLY A 28 -5.787 -2.072 -0.562 1.00 1.00 O ATOM 0 H GLY A 28 -7.032 -1.880 3.271 1.00 1.00 H new ATOM 0 HA2 GLY A 28 -7.110 -3.669 0.910 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -8.162 -2.302 1.224 1.00 1.00 H new ATOM 361 N GLU A 29 -5.845 -0.636 1.183 1.00 1.00 N ATOM 362 CA GLU A 29 -5.053 0.385 0.518 1.00 1.00 C ATOM 363 C GLU A 29 -4.000 0.948 1.474 1.00 1.00 C ATOM 364 O GLU A 29 -4.142 0.840 2.691 1.00 1.00 O ATOM 365 CB GLU A 29 -5.946 1.499 -0.033 1.00 1.00 C ATOM 366 CG GLU A 29 -6.737 1.017 -1.250 1.00 1.00 C ATOM 367 CD GLU A 29 -7.599 2.143 -1.824 1.00 1.00 C ATOM 368 OE1 GLU A 29 -7.309 3.325 -1.395 1.00 1.00 O ATOM 369 OE2 GLU A 29 -8.496 1.884 -2.639 1.00 1.00 O ATOM 0 H GLU A 29 -6.104 -0.416 2.145 1.00 1.00 H new ATOM 0 HA GLU A 29 -4.539 -0.075 -0.326 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.634 1.835 0.743 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.334 2.357 -0.310 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -6.050 0.654 -2.014 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -7.371 0.177 -0.967 1.00 1.00 H new ATOM 376 N GLY A 30 -2.967 1.535 0.887 1.00 1.00 N ATOM 377 CA GLY A 30 -1.933 2.188 1.671 1.00 1.00 C ATOM 378 C GLY A 30 -0.570 2.068 0.988 1.00 1.00 C ATOM 379 O GLY A 30 -0.422 1.331 0.014 1.00 1.00 O ATOM 0 H GLY A 30 -2.824 1.572 -0.122 1.00 1.00 H new ATOM 0 HA2 GLY A 30 -2.184 3.240 1.807 1.00 1.00 H new ATOM 0 HA3 GLY A 30 -1.887 1.740 2.664 1.00 1.00 H new ATOM 383 N LEU A 31 0.393 2.804 1.525 1.00 1.00 N ATOM 384 CA LEU A 31 1.742 2.779 0.988 1.00 1.00 C ATOM 385 C LEU A 31 2.439 1.492 1.433 1.00 1.00 C ATOM 386 O LEU A 31 3.275 0.952 0.710 1.00 1.00 O ATOM 387 CB LEU A 31 2.497 4.051 1.375 1.00 1.00 C ATOM 388 CG LEU A 31 2.181 5.297 0.545 1.00 1.00 C ATOM 389 CD1 LEU A 31 2.796 5.196 -0.852 1.00 1.00 C ATOM 390 CD2 LEU A 31 0.673 5.552 0.490 1.00 1.00 C ATOM 0 H LEU A 31 0.265 3.421 2.327 1.00 1.00 H new ATOM 0 HA LEU A 31 1.718 2.770 -0.102 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.284 4.272 2.421 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.566 3.852 1.302 1.00 1.00 H new ATOM 0 HG LEU A 31 2.635 6.158 1.036 1.00 1.00 H new ATOM 0 HD11 LEU A 31 2.556 6.094 -1.421 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.878 5.098 -0.767 1.00 1.00 H new ATOM 0 HD13 LEU A 31 2.392 4.323 -1.365 1.00 1.00 H new ATOM 0 HD21 LEU A 31 0.476 6.443 -0.106 1.00 1.00 H new ATOM 0 HD22 LEU A 31 0.175 4.695 0.036 1.00 1.00 H new ATOM 0 HD23 LEU A 31 0.292 5.700 1.500 1.00 1.00 H new ATOM 402 N CYS A 32 2.069 1.036 2.621 1.00 1.00 N ATOM 403 CA CYS A 32 2.727 -0.113 3.220 1.00 1.00 C ATOM 404 C CYS A 32 1.800 -1.323 3.085 1.00 1.00 C ATOM 405 O CYS A 32 2.092 -2.395 3.613 1.00 1.00 O ATOM 406 CB CYS A 32 3.111 0.152 4.677 1.00 1.00 C ATOM 407 SG CYS A 32 3.942 -1.245 5.518 1.00 1.00 S ATOM 0 H CYS A 32 1.322 1.441 3.185 1.00 1.00 H new ATOM 0 HA CYS A 32 3.662 -0.313 2.697 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.767 1.022 4.713 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.210 0.409 5.234 1.00 1.00 H new ATOM 412 N CYS A 33 0.703 -1.110 2.374 1.00 1.00 N ATOM 413 CA CYS A 33 -0.329 -2.127 2.268 1.00 1.00 C ATOM 414 C CYS A 33 -0.041 -2.978 1.030 1.00 1.00 C ATOM 415 O CYS A 33 -0.495 -2.657 -0.068 1.00 1.00 O ATOM 416 CB CYS A 33 -1.729 -1.510 2.224 1.00 1.00 C ATOM 417 SG CYS A 33 -3.102 -2.716 2.320 1.00 1.00 S ATOM 0 H CYS A 33 0.506 -0.248 1.866 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.310 -2.761 3.155 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.826 -0.804 3.049 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.830 -0.938 1.302 1.00 1.00 H new ATOM 422 N GLU A 34 0.712 -4.046 1.247 1.00 1.00 N ATOM 423 CA GLU A 34 1.075 -4.940 0.161 1.00 1.00 C ATOM 424 C GLU A 34 0.460 -6.323 0.382 1.00 1.00 C ATOM 425 O GLU A 34 0.460 -6.834 1.501 1.00 1.00 O ATOM 426 CB GLU A 34 2.594 -5.033 0.011 1.00 1.00 C ATOM 427 CG GLU A 34 3.238 -3.645 0.068 1.00 1.00 C ATOM 428 CD GLU A 34 4.745 -3.730 -0.177 1.00 1.00 C ATOM 429 OE1 GLU A 34 5.093 -3.818 -1.416 1.00 1.00 O ATOM 430 OE2 GLU A 34 5.531 -3.711 0.782 1.00 1.00 O ATOM 0 H GLU A 34 1.081 -4.313 2.160 1.00 1.00 H new ATOM 0 HA GLU A 34 0.676 -4.531 -0.767 1.00 1.00 H new ATOM 0 HB2 GLU A 34 3.003 -5.660 0.803 1.00 1.00 H new ATOM 0 HB3 GLU A 34 2.841 -5.513 -0.936 1.00 1.00 H new ATOM 0 HG2 GLU A 34 2.780 -2.997 -0.679 1.00 1.00 H new ATOM 0 HG3 GLU A 34 3.049 -3.192 1.041 1.00 1.00 H new ATOM 437 N GLN A 35 -0.050 -6.890 -0.702 1.00 1.00 N ATOM 438 CA GLN A 35 -0.838 -8.107 -0.609 1.00 1.00 C ATOM 439 C GLN A 35 -2.015 -7.905 0.347 1.00 1.00 C ATOM 440 O GLN A 35 -2.438 -8.843 1.023 1.00 1.00 O ATOM 441 CB GLN A 35 0.028 -9.289 -0.172 1.00 1.00 C ATOM 442 CG GLN A 35 -0.569 -10.614 -0.654 1.00 1.00 C ATOM 443 CD GLN A 35 0.268 -11.800 -0.169 1.00 1.00 C ATOM 444 OE1 GLN A 35 1.487 -11.801 -0.233 1.00 1.00 O ATOM 445 NE2 GLN A 35 -0.452 -12.807 0.316 1.00 1.00 N ATOM 0 H GLN A 35 0.067 -6.529 -1.649 1.00 1.00 H new ATOM 0 HA GLN A 35 -1.234 -8.337 -1.598 1.00 1.00 H new ATOM 0 HB2 GLN A 35 1.036 -9.173 -0.571 1.00 1.00 H new ATOM 0 HB3 GLN A 35 0.115 -9.299 0.914 1.00 1.00 H new ATOM 0 HG2 GLN A 35 -1.591 -10.711 -0.288 1.00 1.00 H new ATOM 0 HG3 GLN A 35 -0.619 -10.620 -1.743 1.00 1.00 H new ATOM 0 HE21 GLN A 35 -1.470 -12.741 0.341 1.00 1.00 H new ATOM 0 HE22 GLN A 35 0.013 -13.646 0.664 1.00 1.00 H new ATOM 454 N CYS A 36 -2.511 -6.677 0.374 1.00 1.00 N ATOM 455 CA CYS A 36 -3.683 -6.361 1.173 1.00 1.00 C ATOM 456 C CYS A 36 -3.329 -6.569 2.646 1.00 1.00 C ATOM 457 O CYS A 36 -4.201 -6.862 3.463 1.00 1.00 O ATOM 458 CB CYS A 36 -4.895 -7.194 0.754 1.00 1.00 C ATOM 459 SG CYS A 36 -5.224 -7.220 -1.047 1.00 1.00 S ATOM 0 H CYS A 36 -2.123 -5.889 -0.144 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.967 -5.321 1.012 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -4.750 -8.218 1.097 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -5.777 -6.808 1.265 1.00 1.00 H new ATOM 464 N LYS A 37 -2.047 -6.411 2.943 1.00 1.00 N ATOM 465 CA LYS A 37 -1.555 -6.653 4.289 1.00 1.00 C ATOM 466 C LYS A 37 -0.502 -5.600 4.638 1.00 1.00 C ATOM 467 O LYS A 37 0.155 -5.055 3.752 1.00 1.00 O ATOM 468 CB LYS A 37 -1.055 -8.092 4.425 1.00 1.00 C ATOM 469 CG LYS A 37 -2.225 -9.073 4.520 1.00 1.00 C ATOM 470 CD LYS A 37 -1.727 -10.502 4.745 1.00 1.00 C ATOM 471 CE LYS A 37 -1.218 -11.117 3.439 1.00 1.00 C ATOM 472 NZ LYS A 37 -0.800 -12.520 3.656 1.00 1.00 N ATOM 0 H LYS A 37 -1.334 -6.118 2.275 1.00 1.00 H new ATOM 0 HA LYS A 37 -2.362 -6.551 5.015 1.00 1.00 H new ATOM 0 HB2 LYS A 37 -0.431 -8.346 3.568 1.00 1.00 H new ATOM 0 HB3 LYS A 37 -0.429 -8.181 5.313 1.00 1.00 H new ATOM 0 HG2 LYS A 37 -2.883 -8.781 5.338 1.00 1.00 H new ATOM 0 HG3 LYS A 37 -2.815 -9.030 3.605 1.00 1.00 H new ATOM 0 HD2 LYS A 37 -0.928 -10.500 5.486 1.00 1.00 H new ATOM 0 HD3 LYS A 37 -2.534 -11.113 5.149 1.00 1.00 H new ATOM 0 HE2 LYS A 37 -2.001 -11.077 2.682 1.00 1.00 H new ATOM 0 HE3 LYS A 37 -0.378 -10.535 3.059 1.00 1.00 H new ATOM 0 HZ1 LYS A 37 -0.216 -12.836 2.855 1.00 1.00 H new ATOM 0 HZ2 LYS A 37 -0.247 -12.586 4.535 1.00 1.00 H new ATOM 0 HZ3 LYS A 37 -1.642 -13.126 3.731 1.00 1.00 H new ATOM 485 N PHE A 38 -0.373 -5.345 5.932 1.00 1.00 N ATOM 486 CA PHE A 38 0.681 -4.473 6.422 1.00 1.00 C ATOM 487 C PHE A 38 2.058 -5.108 6.217 1.00 1.00 C ATOM 488 O PHE A 38 2.431 -6.033 6.934 1.00 1.00 O ATOM 489 CB PHE A 38 0.441 -4.278 7.920 1.00 1.00 C ATOM 490 CG PHE A 38 -0.855 -3.535 8.251 1.00 1.00 C ATOM 491 CD1 PHE A 38 -0.905 -2.179 8.154 1.00 1.00 C ATOM 492 CD2 PHE A 38 -1.958 -4.228 8.642 1.00 1.00 C ATOM 493 CE1 PHE A 38 -2.107 -1.488 8.461 1.00 1.00 C ATOM 494 CE2 PHE A 38 -3.160 -3.538 8.949 1.00 1.00 C ATOM 495 CZ PHE A 38 -3.209 -2.182 8.852 1.00 1.00 C ATOM 0 H PHE A 38 -0.981 -5.727 6.656 1.00 1.00 H new ATOM 0 HA PHE A 38 0.662 -3.527 5.881 1.00 1.00 H new ATOM 0 HB2 PHE A 38 0.422 -5.254 8.405 1.00 1.00 H new ATOM 0 HB3 PHE A 38 1.281 -3.728 8.344 1.00 1.00 H new ATOM 0 HD1 PHE A 38 -0.030 -1.628 7.843 1.00 1.00 H new ATOM 0 HD2 PHE A 38 -1.919 -5.305 8.719 1.00 1.00 H new ATOM 0 HE1 PHE A 38 -2.146 -0.411 8.384 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -4.035 -4.089 9.259 1.00 1.00 H new ATOM 0 HZ PHE A 38 -4.123 -1.657 9.086 1.00 1.00 H new ATOM 505 N SER A 39 2.775 -4.584 5.233 1.00 1.00 N ATOM 506 CA SER A 39 4.015 -5.204 4.798 1.00 1.00 C ATOM 507 C SER A 39 5.088 -5.038 5.876 1.00 1.00 C ATOM 508 O SER A 39 4.939 -4.224 6.786 1.00 1.00 O ATOM 509 CB SER A 39 4.496 -4.606 3.475 1.00 1.00 C ATOM 510 OG SER A 39 5.905 -4.733 3.312 1.00 1.00 O ATOM 0 H SER A 39 2.521 -3.737 4.725 1.00 1.00 H new ATOM 0 HA SER A 39 3.829 -6.266 4.639 1.00 1.00 H new ATOM 0 HB2 SER A 39 3.989 -5.103 2.647 1.00 1.00 H new ATOM 0 HB3 SER A 39 4.220 -3.552 3.432 1.00 1.00 H new ATOM 0 HG SER A 39 6.162 -4.410 2.423 1.00 1.00 H new ATOM 516 N ARG A 40 6.146 -5.824 5.738 1.00 1.00 N ATOM 517 CA ARG A 40 7.052 -6.060 6.849 1.00 1.00 C ATOM 518 C ARG A 40 7.961 -4.848 7.061 1.00 1.00 C ATOM 519 O ARG A 40 8.445 -4.255 6.098 1.00 1.00 O ATOM 520 CB ARG A 40 7.916 -7.299 6.601 1.00 1.00 C ATOM 521 CG ARG A 40 7.063 -8.569 6.597 1.00 1.00 C ATOM 522 CD ARG A 40 6.802 -9.060 8.022 1.00 1.00 C ATOM 523 NE ARG A 40 5.958 -10.275 7.994 1.00 1.00 N ATOM 524 CZ ARG A 40 6.431 -11.519 7.765 1.00 1.00 C ATOM 525 NH1 ARG A 40 7.739 -11.717 7.493 1.00 1.00 N ATOM 526 NH2 ARG A 40 5.595 -12.540 7.811 1.00 1.00 N ATOM 0 H ARG A 40 6.396 -6.305 4.874 1.00 1.00 H new ATOM 0 HA ARG A 40 6.447 -6.224 7.740 1.00 1.00 H new ATOM 0 HB2 ARG A 40 8.434 -7.201 5.647 1.00 1.00 H new ATOM 0 HB3 ARG A 40 8.682 -7.373 7.373 1.00 1.00 H new ATOM 0 HG2 ARG A 40 6.115 -8.372 6.097 1.00 1.00 H new ATOM 0 HG3 ARG A 40 7.568 -9.349 6.027 1.00 1.00 H new ATOM 0 HD2 ARG A 40 7.747 -9.276 8.520 1.00 1.00 H new ATOM 0 HD3 ARG A 40 6.309 -8.278 8.600 1.00 1.00 H new ATOM 0 HE ARG A 40 4.957 -10.166 8.158 1.00 1.00 H new ATOM 0 HH11 ARG A 40 8.379 -10.923 7.459 1.00 1.00 H new ATOM 0 HH12 ARG A 40 8.087 -12.660 7.321 1.00 1.00 H new ATOM 0 HH21 ARG A 40 4.609 -12.383 8.017 1.00 1.00 H new ATOM 0 HH22 ARG A 40 5.936 -13.486 7.640 1.00 1.00 H new ATOM 539 N ALA A 41 8.164 -4.514 8.327 1.00 1.00 N ATOM 540 CA ALA A 41 8.861 -3.288 8.676 1.00 1.00 C ATOM 541 C ALA A 41 10.289 -3.345 8.128 1.00 1.00 C ATOM 542 O ALA A 41 11.064 -4.226 8.496 1.00 1.00 O ATOM 543 CB ALA A 41 8.826 -3.094 10.192 1.00 1.00 C ATOM 0 H ALA A 41 7.858 -5.072 9.124 1.00 1.00 H new ATOM 0 HA ALA A 41 8.369 -2.426 8.226 1.00 1.00 H new ATOM 0 HB1 ALA A 41 9.349 -2.174 10.453 1.00 1.00 H new ATOM 0 HB2 ALA A 41 7.791 -3.030 10.527 1.00 1.00 H new ATOM 0 HB3 ALA A 41 9.313 -3.939 10.678 1.00 1.00 H new ATOM 549 N GLY A 42 10.593 -2.393 7.259 1.00 1.00 N ATOM 550 CA GLY A 42 11.878 -2.381 6.580 1.00 1.00 C ATOM 551 C GLY A 42 11.695 -2.333 5.062 1.00 1.00 C ATOM 552 O GLY A 42 12.522 -1.765 4.351 1.00 1.00 O ATOM 0 H GLY A 42 9.972 -1.624 7.009 1.00 1.00 H new ATOM 0 HA2 GLY A 42 12.458 -1.518 6.907 1.00 1.00 H new ATOM 0 HA3 GLY A 42 12.446 -3.270 6.854 1.00 1.00 H new ATOM 556 N LYS A 43 10.605 -2.936 4.609 1.00 1.00 N ATOM 557 CA LYS A 43 10.299 -2.961 3.188 1.00 1.00 C ATOM 558 C LYS A 43 9.921 -1.552 2.729 1.00 1.00 C ATOM 559 O LYS A 43 9.110 -0.883 3.365 1.00 1.00 O ATOM 560 CB LYS A 43 9.229 -4.013 2.890 1.00 1.00 C ATOM 561 CG LYS A 43 9.093 -4.245 1.384 1.00 1.00 C ATOM 562 CD LYS A 43 8.453 -5.603 1.093 1.00 1.00 C ATOM 563 CE LYS A 43 9.512 -6.639 0.715 1.00 1.00 C ATOM 564 NZ LYS A 43 10.374 -6.948 1.879 1.00 1.00 N ATOM 0 H LYS A 43 9.923 -3.411 5.201 1.00 1.00 H new ATOM 0 HA LYS A 43 11.176 -3.260 2.613 1.00 1.00 H new ATOM 0 HB2 LYS A 43 9.487 -4.950 3.384 1.00 1.00 H new ATOM 0 HB3 LYS A 43 8.272 -3.690 3.300 1.00 1.00 H new ATOM 0 HG2 LYS A 43 8.488 -3.452 0.944 1.00 1.00 H new ATOM 0 HG3 LYS A 43 10.075 -4.194 0.915 1.00 1.00 H new ATOM 0 HD2 LYS A 43 7.902 -5.944 1.969 1.00 1.00 H new ATOM 0 HD3 LYS A 43 7.732 -5.503 0.282 1.00 1.00 H new ATOM 0 HE2 LYS A 43 9.028 -7.550 0.361 1.00 1.00 H new ATOM 0 HE3 LYS A 43 10.121 -6.262 -0.106 1.00 1.00 H new ATOM 0 HZ1 LYS A 43 11.044 -7.702 1.625 1.00 1.00 H new ATOM 0 HZ2 LYS A 43 10.901 -6.096 2.157 1.00 1.00 H new ATOM 0 HZ3 LYS A 43 9.783 -7.264 2.674 1.00 1.00 H new ATOM 577 N ILE A 44 10.527 -1.142 1.624 1.00 1.00 N ATOM 578 CA ILE A 44 10.383 0.224 1.153 1.00 1.00 C ATOM 579 C ILE A 44 8.918 0.485 0.799 1.00 1.00 C ATOM 580 O ILE A 44 8.339 -0.223 -0.024 1.00 1.00 O ATOM 581 CB ILE A 44 11.353 0.501 0.002 1.00 1.00 C ATOM 582 CG1 ILE A 44 12.703 0.991 0.528 1.00 1.00 C ATOM 583 CG2 ILE A 44 10.743 1.475 -1.007 1.00 1.00 C ATOM 584 CD1 ILE A 44 13.426 -0.115 1.299 1.00 1.00 C ATOM 0 H ILE A 44 11.119 -1.733 1.041 1.00 1.00 H new ATOM 0 HA ILE A 44 10.652 0.928 1.941 1.00 1.00 H new ATOM 0 HB ILE A 44 11.534 -0.436 -0.525 1.00 1.00 H new ATOM 0 HG12 ILE A 44 13.323 1.323 -0.305 1.00 1.00 H new ATOM 0 HG13 ILE A 44 12.553 1.853 1.178 1.00 1.00 H new ATOM 0 HG21 ILE A 44 11.453 1.655 -1.814 1.00 1.00 H new ATOM 0 HG22 ILE A 44 9.828 1.048 -1.417 1.00 1.00 H new ATOM 0 HG23 ILE A 44 10.513 2.417 -0.510 1.00 1.00 H new ATOM 0 HD11 ILE A 44 14.383 0.260 1.662 1.00 1.00 H new ATOM 0 HD12 ILE A 44 12.815 -0.428 2.145 1.00 1.00 H new ATOM 0 HD13 ILE A 44 13.596 -0.966 0.640 1.00 1.00 H new ATOM 596 N CYS A 45 8.359 1.502 1.438 1.00 1.00 N ATOM 597 CA CYS A 45 6.987 1.895 1.166 1.00 1.00 C ATOM 598 C CYS A 45 7.004 2.985 0.091 1.00 1.00 C ATOM 599 O CYS A 45 6.110 3.044 -0.751 1.00 1.00 O ATOM 600 CB CYS A 45 6.268 2.356 2.435 1.00 1.00 C ATOM 601 SG CYS A 45 7.190 3.577 3.439 1.00 1.00 S ATOM 0 H CYS A 45 8.832 2.066 2.144 1.00 1.00 H new ATOM 0 HA CYS A 45 6.425 1.035 0.802 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.307 2.788 2.155 1.00 1.00 H new ATOM 0 HB3 CYS A 45 6.057 1.484 3.053 1.00 1.00 H new ATOM 606 N ARG A 46 8.032 3.818 0.157 1.00 1.00 N ATOM 607 CA ARG A 46 8.019 5.078 -0.568 1.00 1.00 C ATOM 608 C ARG A 46 9.386 5.338 -1.205 1.00 1.00 C ATOM 609 O ARG A 46 10.420 5.044 -0.607 1.00 1.00 O ATOM 610 CB ARG A 46 7.668 6.243 0.360 1.00 1.00 C ATOM 611 CG ARG A 46 6.926 7.344 -0.401 1.00 1.00 C ATOM 612 CD ARG A 46 6.311 8.358 0.566 1.00 1.00 C ATOM 613 NE ARG A 46 5.214 7.727 1.333 1.00 1.00 N ATOM 614 CZ ARG A 46 4.708 8.226 2.481 1.00 1.00 C ATOM 615 NH1 ARG A 46 5.135 9.413 2.958 1.00 1.00 N ATOM 616 NH2 ARG A 46 3.790 7.533 3.128 1.00 1.00 N ATOM 0 H ARG A 46 8.878 3.646 0.700 1.00 1.00 H new ATOM 0 HA ARG A 46 7.259 5.005 -1.346 1.00 1.00 H new ATOM 0 HB2 ARG A 46 7.050 5.884 1.183 1.00 1.00 H new ATOM 0 HB3 ARG A 46 8.579 6.650 0.800 1.00 1.00 H new ATOM 0 HG2 ARG A 46 7.614 7.851 -1.077 1.00 1.00 H new ATOM 0 HG3 ARG A 46 6.143 6.902 -1.017 1.00 1.00 H new ATOM 0 HD2 ARG A 46 7.075 8.731 1.248 1.00 1.00 H new ATOM 0 HD3 ARG A 46 5.931 9.217 0.012 1.00 1.00 H new ATOM 0 HE ARG A 46 4.815 6.861 0.972 1.00 1.00 H new ATOM 0 HH11 ARG A 46 5.845 9.941 2.451 1.00 1.00 H new ATOM 0 HH12 ARG A 46 4.748 9.783 3.826 1.00 1.00 H new ATOM 0 HH21 ARG A 46 3.474 6.636 2.759 1.00 1.00 H new ATOM 0 HH22 ARG A 46 3.396 7.894 3.997 1.00 1.00 H new ATOM 629 N ILE A 47 9.347 5.886 -2.411 1.00 1.00 N ATOM 630 CA ILE A 47 10.570 6.233 -3.115 1.00 1.00 C ATOM 631 C ILE A 47 10.984 7.657 -2.736 1.00 1.00 C ATOM 632 O ILE A 47 10.156 8.567 -2.727 1.00 1.00 O ATOM 633 CB ILE A 47 10.399 6.023 -4.621 1.00 1.00 C ATOM 634 CG1 ILE A 47 9.760 4.665 -4.916 1.00 1.00 C ATOM 635 CG2 ILE A 47 11.730 6.203 -5.353 1.00 1.00 C ATOM 636 CD1 ILE A 47 10.542 3.535 -4.244 1.00 1.00 C ATOM 0 H ILE A 47 8.488 6.098 -2.918 1.00 1.00 H new ATOM 0 HA ILE A 47 11.384 5.573 -2.815 1.00 1.00 H new ATOM 0 HB ILE A 47 9.719 6.786 -4.998 1.00 1.00 H new ATOM 0 HG12 ILE A 47 8.729 4.659 -4.562 1.00 1.00 H new ATOM 0 HG13 ILE A 47 9.728 4.500 -5.993 1.00 1.00 H new ATOM 0 HG21 ILE A 47 11.581 6.048 -6.422 1.00 1.00 H new ATOM 0 HG22 ILE A 47 12.106 7.211 -5.181 1.00 1.00 H new ATOM 0 HG23 ILE A 47 12.452 5.477 -4.979 1.00 1.00 H new ATOM 0 HD11 ILE A 47 10.067 2.580 -4.469 1.00 1.00 H new ATOM 0 HD12 ILE A 47 11.566 3.528 -4.618 1.00 1.00 H new ATOM 0 HD13 ILE A 47 10.551 3.690 -3.165 1.00 1.00 H new ATOM 648 N PRO A 48 12.298 7.809 -2.423 1.00 1.00 N ATOM 649 CA PRO A 48 12.855 9.122 -2.142 1.00 1.00 C ATOM 650 C PRO A 48 13.031 9.929 -3.430 1.00 1.00 C ATOM 651 O PRO A 48 12.691 9.457 -4.514 1.00 1.00 O ATOM 652 CB PRO A 48 14.167 8.848 -1.427 1.00 1.00 C ATOM 653 CG PRO A 48 14.522 7.405 -1.744 1.00 1.00 C ATOM 654 CD PRO A 48 13.288 6.739 -2.328 1.00 1.00 C ATOM 0 HA PRO A 48 12.200 9.734 -1.521 1.00 1.00 H new ATOM 0 HB2 PRO A 48 14.948 9.527 -1.770 1.00 1.00 H new ATOM 0 HB3 PRO A 48 14.065 8.998 -0.352 1.00 1.00 H new ATOM 0 HG2 PRO A 48 15.350 7.362 -2.452 1.00 1.00 H new ATOM 0 HG3 PRO A 48 14.846 6.885 -0.843 1.00 1.00 H new ATOM 0 HD2 PRO A 48 13.497 6.306 -3.306 1.00 1.00 H new ATOM 0 HD3 PRO A 48 12.936 5.929 -1.689 1.00 1.00 H new ATOM 662 N ARG A 49 13.564 11.131 -3.270 1.00 1.00 N ATOM 663 CA ARG A 49 14.093 11.873 -4.401 1.00 1.00 C ATOM 664 C ARG A 49 15.363 12.624 -3.997 1.00 1.00 C ATOM 665 O ARG A 49 15.624 12.816 -2.810 1.00 1.00 O ATOM 666 CB ARG A 49 13.065 12.874 -4.931 1.00 1.00 C ATOM 667 CG ARG A 49 12.637 13.854 -3.836 1.00 1.00 C ATOM 668 CD ARG A 49 11.637 14.878 -4.376 1.00 1.00 C ATOM 669 NE ARG A 49 11.289 15.852 -3.319 1.00 1.00 N ATOM 670 CZ ARG A 49 12.066 16.900 -2.968 1.00 1.00 C ATOM 671 NH1 ARG A 49 13.253 17.106 -3.577 1.00 1.00 N ATOM 672 NH2 ARG A 49 11.646 17.719 -2.023 1.00 1.00 N ATOM 0 H ARG A 49 13.641 11.610 -2.373 1.00 1.00 H new ATOM 0 HA ARG A 49 14.326 11.156 -5.188 1.00 1.00 H new ATOM 0 HB2 ARG A 49 13.488 13.424 -5.771 1.00 1.00 H new ATOM 0 HB3 ARG A 49 12.192 12.340 -5.307 1.00 1.00 H new ATOM 0 HG2 ARG A 49 12.189 13.306 -3.007 1.00 1.00 H new ATOM 0 HG3 ARG A 49 13.513 14.369 -3.441 1.00 1.00 H new ATOM 0 HD2 ARG A 49 12.064 15.397 -5.234 1.00 1.00 H new ATOM 0 HD3 ARG A 49 10.737 14.371 -4.725 1.00 1.00 H new ATOM 0 HE ARG A 49 10.407 15.724 -2.824 1.00 1.00 H new ATOM 0 HH11 ARG A 49 13.569 16.468 -4.308 1.00 1.00 H new ATOM 0 HH12 ARG A 49 13.834 17.899 -3.307 1.00 1.00 H new ATOM 0 HH21 ARG A 49 10.747 17.556 -1.569 1.00 1.00 H new ATOM 0 HH22 ARG A 49 12.220 18.515 -1.746 1.00 1.00 H new ATOM 685 N GLY A 50 16.120 13.027 -5.007 1.00 1.00 N ATOM 686 CA GLY A 50 17.367 13.735 -4.771 1.00 1.00 C ATOM 687 C GLY A 50 18.433 12.794 -4.206 1.00 1.00 C ATOM 688 O GLY A 50 19.027 12.010 -4.944 1.00 1.00 O ATOM 0 H GLY A 50 15.894 12.877 -5.990 1.00 1.00 H new ATOM 0 HA2 GLY A 50 17.722 14.174 -5.703 1.00 1.00 H new ATOM 0 HA3 GLY A 50 17.197 14.557 -4.076 1.00 1.00 H new ATOM 692 N ASP A 51 18.642 12.903 -2.903 1.00 1.00 N ATOM 693 CA ASP A 51 19.476 11.945 -2.196 1.00 1.00 C ATOM 694 C ASP A 51 18.848 11.637 -0.836 1.00 1.00 C ATOM 695 O ASP A 51 19.548 11.264 0.105 1.00 1.00 O ATOM 696 CB ASP A 51 20.877 12.507 -1.954 1.00 1.00 C ATOM 697 CG ASP A 51 21.927 11.473 -1.545 1.00 1.00 C ATOM 698 OD1 ASP A 51 22.220 10.604 -2.453 1.00 1.00 O ATOM 699 OD2 ASP A 51 22.441 11.494 -0.416 1.00 1.00 O ATOM 0 H ASP A 51 18.249 13.640 -2.318 1.00 1.00 H new ATOM 0 HA ASP A 51 19.550 11.046 -2.808 1.00 1.00 H new ATOM 0 HB2 ASP A 51 21.214 13.005 -2.863 1.00 1.00 H new ATOM 0 HB3 ASP A 51 20.817 13.269 -1.177 1.00 1.00 H new ATOM 704 N MET A 52 17.535 11.802 -0.774 1.00 1.00 N ATOM 705 CA MET A 52 16.808 11.560 0.460 1.00 1.00 C ATOM 706 C MET A 52 16.753 10.065 0.781 1.00 1.00 C ATOM 707 O MET A 52 16.893 9.230 -0.112 1.00 1.00 O ATOM 708 CB MET A 52 15.385 12.106 0.329 1.00 1.00 C ATOM 709 CG MET A 52 15.371 13.632 0.437 1.00 1.00 C ATOM 710 SD MET A 52 15.595 14.127 2.137 1.00 1.00 S ATOM 711 CE MET A 52 17.128 15.031 1.997 1.00 1.00 C ATOM 0 H MET A 52 16.956 12.100 -1.559 1.00 1.00 H new ATOM 0 HA MET A 52 17.329 12.068 1.272 1.00 1.00 H new ATOM 0 HB2 MET A 52 14.962 11.802 -0.628 1.00 1.00 H new ATOM 0 HB3 MET A 52 14.754 11.677 1.107 1.00 1.00 H new ATOM 0 HG2 MET A 52 16.163 14.056 -0.181 1.00 1.00 H new ATOM 0 HG3 MET A 52 14.427 14.023 0.057 1.00 1.00 H new ATOM 0 HE1 MET A 52 17.416 15.413 2.976 1.00 1.00 H new ATOM 0 HE2 MET A 52 17.908 14.368 1.622 1.00 1.00 H new ATOM 0 HE3 MET A 52 16.997 15.864 1.307 1.00 1.00 H new ATOM 721 N PRO A 53 16.545 9.764 2.090 1.00 1.00 N ATOM 722 CA PRO A 53 16.419 8.385 2.531 1.00 1.00 C ATOM 723 C PRO A 53 15.055 7.808 2.145 1.00 1.00 C ATOM 724 O PRO A 53 14.055 8.524 2.136 1.00 1.00 O ATOM 725 CB PRO A 53 16.641 8.431 4.033 1.00 1.00 C ATOM 726 CG PRO A 53 16.422 9.878 4.444 1.00 1.00 C ATOM 727 CD PRO A 53 16.423 10.725 3.182 1.00 1.00 C ATOM 0 HA PRO A 53 17.143 7.723 2.055 1.00 1.00 H new ATOM 0 HB2 PRO A 53 15.947 7.769 4.551 1.00 1.00 H new ATOM 0 HB3 PRO A 53 17.648 8.101 4.289 1.00 1.00 H new ATOM 0 HG2 PRO A 53 15.476 9.985 4.975 1.00 1.00 H new ATOM 0 HG3 PRO A 53 17.208 10.205 5.124 1.00 1.00 H new ATOM 0 HD2 PRO A 53 15.506 11.308 3.096 1.00 1.00 H new ATOM 0 HD3 PRO A 53 17.252 11.433 3.181 1.00 1.00 H new ATOM 735 N ASP A 54 15.059 6.520 1.836 1.00 1.00 N ATOM 736 CA ASP A 54 13.822 5.817 1.540 1.00 1.00 C ATOM 737 C ASP A 54 13.002 5.674 2.823 1.00 1.00 C ATOM 738 O ASP A 54 13.561 5.498 3.905 1.00 1.00 O ATOM 739 CB ASP A 54 14.102 4.415 0.997 1.00 1.00 C ATOM 740 CG ASP A 54 14.996 3.545 1.884 1.00 1.00 C ATOM 741 OD1 ASP A 54 16.263 3.751 1.750 1.00 1.00 O ATOM 742 OD2 ASP A 54 14.507 2.713 2.663 1.00 1.00 O ATOM 0 H ASP A 54 15.899 5.944 1.784 1.00 1.00 H new ATOM 0 HA ASP A 54 13.279 6.391 0.790 1.00 1.00 H new ATOM 0 HB2 ASP A 54 13.152 3.902 0.850 1.00 1.00 H new ATOM 0 HB3 ASP A 54 14.569 4.508 0.016 1.00 1.00 H new ATOM 747 N ASP A 55 11.690 5.752 2.661 1.00 1.00 N ATOM 748 CA ASP A 55 10.782 5.465 3.758 1.00 1.00 C ATOM 749 C ASP A 55 10.469 3.968 3.778 1.00 1.00 C ATOM 750 O ASP A 55 10.383 3.334 2.727 1.00 1.00 O ATOM 751 CB ASP A 55 9.461 6.221 3.592 1.00 1.00 C ATOM 752 CG ASP A 55 8.565 6.237 4.832 1.00 1.00 C ATOM 753 OD1 ASP A 55 8.948 5.462 5.791 1.00 1.00 O ATOM 754 OD2 ASP A 55 7.553 6.951 4.879 1.00 1.00 O ATOM 0 H ASP A 55 11.234 6.010 1.786 1.00 1.00 H new ATOM 0 HA ASP A 55 11.264 5.778 4.684 1.00 1.00 H new ATOM 0 HB2 ASP A 55 9.682 7.250 3.308 1.00 1.00 H new ATOM 0 HB3 ASP A 55 8.906 5.775 2.767 1.00 1.00 H new ATOM 759 N ARG A 56 10.310 3.445 4.985 1.00 1.00 N ATOM 760 CA ARG A 56 10.271 2.006 5.178 1.00 1.00 C ATOM 761 C ARG A 56 9.011 1.607 5.949 1.00 1.00 C ATOM 762 O ARG A 56 8.502 2.383 6.756 1.00 1.00 O ATOM 763 CB ARG A 56 11.504 1.518 5.941 1.00 1.00 C ATOM 764 CG ARG A 56 12.776 1.717 5.115 1.00 1.00 C ATOM 765 CD ARG A 56 14.025 1.462 5.959 1.00 1.00 C ATOM 766 NE ARG A 56 15.229 1.475 5.100 1.00 1.00 N ATOM 767 CZ ARG A 56 16.475 1.194 5.538 1.00 1.00 C ATOM 768 NH1 ARG A 56 16.696 0.910 6.839 1.00 1.00 N ATOM 769 NH2 ARG A 56 17.474 1.201 4.675 1.00 1.00 N ATOM 0 H ARG A 56 10.207 3.993 5.839 1.00 1.00 H new ATOM 0 HA ARG A 56 10.260 1.540 4.193 1.00 1.00 H new ATOM 0 HB2 ARG A 56 11.590 2.059 6.883 1.00 1.00 H new ATOM 0 HB3 ARG A 56 11.389 0.463 6.188 1.00 1.00 H new ATOM 0 HG2 ARG A 56 12.767 1.042 4.259 1.00 1.00 H new ATOM 0 HG3 ARG A 56 12.801 2.732 4.719 1.00 1.00 H new ATOM 0 HD2 ARG A 56 14.112 2.224 6.733 1.00 1.00 H new ATOM 0 HD3 ARG A 56 13.941 0.501 6.466 1.00 1.00 H new ATOM 0 HE ARG A 56 15.111 1.711 4.115 1.00 1.00 H new ATOM 0 HH11 ARG A 56 15.919 0.907 7.499 1.00 1.00 H new ATOM 0 HH12 ARG A 56 17.640 0.699 7.162 1.00 1.00 H new ATOM 0 HH21 ARG A 56 17.299 1.417 3.694 1.00 1.00 H new ATOM 0 HH22 ARG A 56 18.421 0.991 4.990 1.00 1.00 H new ATOM 782 N CYS A 57 8.544 0.398 5.673 1.00 1.00 N ATOM 783 CA CYS A 57 7.273 -0.053 6.212 1.00 1.00 C ATOM 784 C CYS A 57 7.357 -0.017 7.739 1.00 1.00 C ATOM 785 O CYS A 57 8.449 -0.052 8.305 1.00 1.00 O ATOM 786 CB CYS A 57 6.901 -1.444 5.694 1.00 1.00 C ATOM 787 SG CYS A 57 5.654 -1.457 4.354 1.00 1.00 S ATOM 0 H CYS A 57 9.023 -0.283 5.083 1.00 1.00 H new ATOM 0 HA CYS A 57 6.477 0.613 5.878 1.00 1.00 H new ATOM 0 HB2 CYS A 57 7.805 -1.936 5.335 1.00 1.00 H new ATOM 0 HB3 CYS A 57 6.525 -2.038 6.527 1.00 1.00 H new ATOM 792 N THR A 58 6.190 0.054 8.363 1.00 1.00 N ATOM 793 CA THR A 58 6.121 0.185 9.808 1.00 1.00 C ATOM 794 C THR A 58 5.754 -1.157 10.448 1.00 1.00 C ATOM 795 O THR A 58 5.897 -1.330 11.657 1.00 1.00 O ATOM 796 CB THR A 58 5.131 1.304 10.135 1.00 1.00 C ATOM 797 OG1 THR A 58 5.553 2.391 9.316 1.00 1.00 O ATOM 798 CG2 THR A 58 5.291 1.830 11.563 1.00 1.00 C ATOM 0 H THR A 58 5.285 0.023 7.894 1.00 1.00 H new ATOM 0 HA THR A 58 7.090 0.456 10.227 1.00 1.00 H new ATOM 0 HB THR A 58 4.113 0.940 9.995 1.00 1.00 H new ATOM 0 HG1 THR A 58 5.095 2.346 8.451 1.00 1.00 H new ATOM 0 HG21 THR A 58 4.564 2.622 11.742 1.00 1.00 H new ATOM 0 HG22 THR A 58 5.124 1.018 12.271 1.00 1.00 H new ATOM 0 HG23 THR A 58 6.298 2.225 11.695 1.00 1.00 H new ATOM 806 N GLY A 59 5.290 -2.069 9.608 1.00 1.00 N ATOM 807 CA GLY A 59 4.878 -3.380 10.079 1.00 1.00 C ATOM 808 C GLY A 59 3.678 -3.271 11.024 1.00 1.00 C ATOM 809 O GLY A 59 3.588 -4.006 12.006 1.00 1.00 O ATOM 0 H GLY A 59 5.190 -1.926 8.603 1.00 1.00 H new ATOM 0 HA2 GLY A 59 4.620 -4.011 9.229 1.00 1.00 H new ATOM 0 HA3 GLY A 59 5.708 -3.863 10.594 1.00 1.00 H new ATOM 813 N GLN A 60 2.789 -2.346 10.695 1.00 1.00 N ATOM 814 CA GLN A 60 1.716 -1.981 11.604 1.00 1.00 C ATOM 815 C GLN A 60 0.659 -1.151 10.873 1.00 1.00 C ATOM 816 O GLN A 60 -0.533 -1.441 10.960 1.00 1.00 O ATOM 817 CB GLN A 60 2.260 -1.229 12.819 1.00 1.00 C ATOM 818 CG GLN A 60 1.318 -1.369 14.017 1.00 1.00 C ATOM 819 CD GLN A 60 0.042 -0.550 13.809 1.00 1.00 C ATOM 820 OE1 GLN A 60 0.074 0.634 13.514 1.00 1.00 O ATOM 821 NE2 GLN A 60 -1.079 -1.244 13.980 1.00 1.00 N ATOM 0 H GLN A 60 2.790 -1.838 9.811 1.00 1.00 H new ATOM 0 HA GLN A 60 1.245 -2.895 11.965 1.00 1.00 H new ATOM 0 HB2 GLN A 60 3.245 -1.616 13.079 1.00 1.00 H new ATOM 0 HB3 GLN A 60 2.386 -0.175 12.572 1.00 1.00 H new ATOM 0 HG2 GLN A 60 1.061 -2.418 14.162 1.00 1.00 H new ATOM 0 HG3 GLN A 60 1.824 -1.037 14.923 1.00 1.00 H new ATOM 0 HE21 GLN A 60 -1.034 -2.233 14.226 1.00 1.00 H new ATOM 0 HE22 GLN A 60 -1.984 -0.788 13.865 1.00 1.00 H new ATOM 830 N SER A 61 1.136 -0.134 10.168 1.00 1.00 N ATOM 831 CA SER A 61 0.252 0.898 9.653 1.00 1.00 C ATOM 832 C SER A 61 0.317 0.928 8.126 1.00 1.00 C ATOM 833 O SER A 61 1.348 0.606 7.538 1.00 1.00 O ATOM 834 CB SER A 61 0.615 2.270 10.227 1.00 1.00 C ATOM 835 OG SER A 61 -0.440 3.213 10.064 1.00 1.00 O ATOM 0 H SER A 61 2.122 -0.003 9.942 1.00 1.00 H new ATOM 0 HA SER A 61 -0.766 0.662 9.962 1.00 1.00 H new ATOM 0 HB2 SER A 61 0.850 2.169 11.286 1.00 1.00 H new ATOM 0 HB3 SER A 61 1.513 2.643 9.735 1.00 1.00 H new ATOM 0 HG SER A 61 -0.355 3.652 9.192 1.00 1.00 H new ATOM 841 N ALA A 62 -0.799 1.318 7.526 1.00 1.00 N ATOM 842 CA ALA A 62 -1.013 1.069 6.110 1.00 1.00 C ATOM 843 C ALA A 62 -0.551 2.287 5.308 1.00 1.00 C ATOM 844 O ALA A 62 -0.025 2.145 4.205 1.00 1.00 O ATOM 845 CB ALA A 62 -2.486 0.736 5.868 1.00 1.00 C ATOM 0 H ALA A 62 -1.564 1.804 7.994 1.00 1.00 H new ATOM 0 HA ALA A 62 -0.426 0.213 5.777 1.00 1.00 H new ATOM 0 HB1 ALA A 62 -2.647 0.549 4.806 1.00 1.00 H new ATOM 0 HB2 ALA A 62 -2.756 -0.153 6.438 1.00 1.00 H new ATOM 0 HB3 ALA A 62 -3.106 1.574 6.187 1.00 1.00 H new ATOM 851 N ASP A 63 -0.766 3.457 5.891 1.00 1.00 N ATOM 852 CA ASP A 63 0.045 4.617 5.562 1.00 1.00 C ATOM 853 C ASP A 63 1.466 4.408 6.090 1.00 1.00 C ATOM 854 O ASP A 63 1.662 3.745 7.107 1.00 1.00 O ATOM 855 CB ASP A 63 -0.518 5.884 6.210 1.00 1.00 C ATOM 856 CG ASP A 63 -0.759 5.787 7.718 1.00 1.00 C ATOM 857 OD1 ASP A 63 -1.316 4.692 8.112 1.00 1.00 O ATOM 858 OD2 ASP A 63 -0.430 6.711 8.477 1.00 1.00 O ATOM 0 H ASP A 63 -1.490 3.627 6.589 1.00 1.00 H new ATOM 0 HA ASP A 63 0.042 4.734 4.478 1.00 1.00 H new ATOM 0 HB2 ASP A 63 0.170 6.708 6.019 1.00 1.00 H new ATOM 0 HB3 ASP A 63 -1.460 6.136 5.722 1.00 1.00 H new ATOM 863 N CYS A 64 2.420 4.986 5.375 1.00 1.00 N ATOM 864 CA CYS A 64 3.780 5.076 5.876 1.00 1.00 C ATOM 865 C CYS A 64 3.947 6.431 6.568 1.00 1.00 C ATOM 866 O CYS A 64 3.414 7.438 6.105 1.00 1.00 O ATOM 867 CB CYS A 64 4.809 4.874 4.762 1.00 1.00 C ATOM 868 SG CYS A 64 6.165 3.715 5.171 1.00 1.00 S ATOM 0 H CYS A 64 2.277 5.397 4.452 1.00 1.00 H new ATOM 0 HA CYS A 64 3.959 4.276 6.595 1.00 1.00 H new ATOM 0 HB2 CYS A 64 4.294 4.510 3.873 1.00 1.00 H new ATOM 0 HB3 CYS A 64 5.241 5.841 4.506 1.00 1.00 H new ATOM 873 N PRO A 65 4.710 6.411 7.695 1.00 1.00 N ATOM 874 CA PRO A 65 5.061 7.641 8.383 1.00 1.00 C ATOM 875 C PRO A 65 6.147 8.404 7.620 1.00 1.00 C ATOM 876 O PRO A 65 5.853 9.368 6.914 1.00 1.00 O ATOM 877 CB PRO A 65 5.505 7.204 9.768 1.00 1.00 C ATOM 878 CG PRO A 65 5.828 5.724 9.655 1.00 1.00 C ATOM 879 CD PRO A 65 5.254 5.220 8.341 1.00 1.00 C ATOM 0 HA PRO A 65 4.227 8.339 8.449 1.00 1.00 H new ATOM 0 HB2 PRO A 65 6.377 7.770 10.095 1.00 1.00 H new ATOM 0 HB3 PRO A 65 4.719 7.377 10.503 1.00 1.00 H new ATOM 0 HG2 PRO A 65 6.906 5.565 9.686 1.00 1.00 H new ATOM 0 HG3 PRO A 65 5.400 5.175 10.494 1.00 1.00 H new ATOM 0 HD2 PRO A 65 6.023 4.752 7.726 1.00 1.00 H new ATOM 0 HD3 PRO A 65 4.480 4.471 8.508 1.00 1.00 H new ATOM 887 N ARG A 66 7.377 7.943 7.788 1.00 1.00 N ATOM 888 CA ARG A 66 8.533 8.741 7.412 1.00 1.00 C ATOM 889 C ARG A 66 9.777 7.856 7.309 1.00 1.00 C ATOM 890 O ARG A 66 10.487 7.893 6.304 1.00 1.00 O ATOM 891 CB ARG A 66 8.789 9.853 8.430 1.00 1.00 C ATOM 892 CG ARG A 66 9.949 10.746 7.986 1.00 1.00 C ATOM 893 CD ARG A 66 9.597 11.507 6.706 1.00 1.00 C ATOM 894 NE ARG A 66 8.302 12.203 6.871 1.00 1.00 N ATOM 895 CZ ARG A 66 8.151 13.378 7.519 1.00 1.00 C ATOM 896 NH1 ARG A 66 9.214 13.988 8.087 1.00 1.00 N ATOM 897 NH2 ARG A 66 6.951 13.922 7.588 1.00 1.00 N ATOM 0 H ARG A 66 7.599 7.028 8.179 1.00 1.00 H new ATOM 0 HA ARG A 66 8.323 9.193 6.443 1.00 1.00 H new ATOM 0 HB2 ARG A 66 7.888 10.454 8.551 1.00 1.00 H new ATOM 0 HB3 ARG A 66 9.014 9.416 9.403 1.00 1.00 H new ATOM 0 HG2 ARG A 66 10.192 11.454 8.779 1.00 1.00 H new ATOM 0 HG3 ARG A 66 10.838 10.137 7.819 1.00 1.00 H new ATOM 0 HD2 ARG A 66 10.380 12.229 6.475 1.00 1.00 H new ATOM 0 HD3 ARG A 66 9.543 10.815 5.865 1.00 1.00 H new ATOM 0 HE ARG A 66 7.471 11.768 6.470 1.00 1.00 H new ATOM 0 HH11 ARG A 66 10.139 13.561 8.028 1.00 1.00 H new ATOM 0 HH12 ARG A 66 9.092 14.875 8.575 1.00 1.00 H new ATOM 0 HH21 ARG A 66 6.154 13.455 7.155 1.00 1.00 H new ATOM 0 HH22 ARG A 66 6.820 14.809 8.074 1.00 1.00 H new ATOM 910 N TYR A 67 10.003 7.084 8.361 1.00 1.00 N ATOM 911 CA TYR A 67 11.044 6.070 8.334 1.00 1.00 C ATOM 912 C TYR A 67 10.822 5.028 9.433 1.00 1.00 C ATOM 913 O TYR A 67 10.063 5.263 10.371 1.00 1.00 O ATOM 914 CB TYR A 67 12.358 6.806 8.604 1.00 1.00 C ATOM 915 CG TYR A 67 13.607 6.004 8.238 1.00 1.00 C ATOM 916 CD1 TYR A 67 14.175 5.150 9.163 1.00 1.00 C ATOM 917 CD2 TYR A 67 14.167 6.132 6.983 1.00 1.00 C ATOM 918 CE1 TYR A 67 15.352 4.395 8.818 1.00 1.00 C ATOM 919 CE2 TYR A 67 15.344 5.376 6.638 1.00 1.00 C ATOM 920 CZ TYR A 67 15.878 4.545 7.572 1.00 1.00 C ATOM 921 OH TYR A 67 16.989 3.831 7.247 1.00 1.00 O ATOM 0 H TYR A 67 9.484 7.140 9.237 1.00 1.00 H new ATOM 0 HA TYR A 67 11.047 5.548 7.377 1.00 1.00 H new ATOM 0 HB2 TYR A 67 12.361 7.740 8.042 1.00 1.00 H new ATOM 0 HB3 TYR A 67 12.405 7.069 9.661 1.00 1.00 H new ATOM 0 HD1 TYR A 67 13.737 5.048 10.145 1.00 1.00 H new ATOM 0 HD2 TYR A 67 13.723 6.799 6.259 1.00 1.00 H new ATOM 0 HE1 TYR A 67 15.807 3.725 9.532 1.00 1.00 H new ATOM 0 HE2 TYR A 67 15.792 5.467 5.660 1.00 1.00 H new ATOM 0 HH TYR A 67 17.253 4.037 6.326 1.00 1.00 H new ATOM 931 N HIS A 68 11.499 3.899 9.278 1.00 1.00 N ATOM 932 CA HIS A 68 11.523 2.892 10.325 1.00 1.00 C ATOM 933 C HIS A 68 12.769 2.019 10.168 1.00 1.00 C ATOM 934 O HIS A 68 13.326 2.020 9.050 1.00 1.00 O ATOM 935 CB HIS A 68 10.226 2.079 10.328 1.00 1.00 C ATOM 936 CG HIS A 68 9.450 2.167 11.619 1.00 1.00 C ATOM 937 ND1 HIS A 68 9.008 3.367 12.150 1.00 1.00 N ATOM 938 CD2 HIS A 68 9.039 1.192 12.481 1.00 1.00 C ATOM 939 CE1 HIS A 68 8.363 3.114 13.279 1.00 1.00 C ATOM 940 NE2 HIS A 68 8.384 1.765 13.482 1.00 1.00 N ATOM 941 OXT HIS A 68 13.138 1.370 11.172 1.00 1.00 O ATOM 0 H HIS A 68 12.035 3.660 8.444 1.00 1.00 H new ATOM 0 HA HIS A 68 11.581 3.377 11.299 1.00 1.00 H new ATOM 0 HB2 HIS A 68 9.592 2.423 9.511 1.00 1.00 H new ATOM 0 HB3 HIS A 68 10.464 1.034 10.129 1.00 1.00 H new ATOM 0 HD1 HIS A 68 9.154 4.290 11.741 1.00 1.00 H new ATOM 0 HD2 HIS A 68 9.217 0.133 12.367 1.00 1.00 H new ATOM 0 HE1 HIS A 68 7.902 3.846 13.925 1.00 1.00 H new