USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 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 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.868 K(o=-0.87,f=-6.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0661 K(o=-0.066,f=-2.7!) USER MOD Single : A 35 GLN : amide:sc= -0.363 K(o=-0.36,f=-3.6!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -77:sc= -1.51! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.711 X(o=-0.71,f=-0.29) USER MOD Single : A 58 THR OG1 : rot 180:sc= -1.55! USER MOD Single : A 60 GLN : amide:sc= -0.0155 X(o=-0.015,f=-0.21) USER MOD Single : A 61 SER OG : rot -84:sc= 0.236 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -1.75 K(o=-1.8,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.528 -0.803 -2.064 1.00 0.00 N ATOM 48 CA CYS A 4 9.150 0.625 -2.246 1.00 0.00 C ATOM 49 C CYS A 4 7.789 0.707 -2.928 1.00 0.00 C ATOM 50 O CYS A 4 7.673 1.131 -4.061 1.00 0.00 O ATOM 51 CB CYS A 4 10.198 1.349 -3.076 1.00 0.00 C ATOM 52 SG CYS A 4 9.921 3.133 -2.985 1.00 0.00 S ATOM 0 HA CYS A 4 9.093 1.106 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.196 1.107 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.149 1.016 -4.113 1.00 0.00 H new ATOM 57 N ASP A 5 6.762 0.301 -2.228 1.00 0.00 N ATOM 58 CA ASP A 5 5.383 0.342 -2.792 1.00 0.00 C ATOM 59 C ASP A 5 5.225 1.582 -3.677 1.00 0.00 C ATOM 60 O ASP A 5 4.573 1.548 -4.700 1.00 0.00 O ATOM 61 CB ASP A 5 4.374 0.399 -1.641 1.00 0.00 C ATOM 62 CG ASP A 5 3.013 -0.101 -2.127 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.260 0.705 -2.647 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.747 -1.281 -1.969 1.00 0.00 O ATOM 0 H ASP A 5 6.823 -0.062 -1.277 1.00 0.00 H new ATOM 0 HA ASP A 5 5.205 -0.550 -3.393 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.722 -0.213 -0.809 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.287 1.420 -1.271 1.00 0.00 H new ATOM 69 N CYS A 6 5.829 2.674 -3.290 1.00 0.00 N ATOM 70 CA CYS A 6 5.726 3.917 -4.112 1.00 0.00 C ATOM 71 C CYS A 6 6.997 4.748 -3.933 1.00 0.00 C ATOM 72 O CYS A 6 7.561 4.814 -2.859 1.00 0.00 O ATOM 73 CB CYS A 6 4.520 4.742 -3.659 1.00 0.00 C ATOM 74 SG CYS A 6 3.123 3.645 -3.306 1.00 0.00 S ATOM 0 H CYS A 6 6.389 2.760 -2.442 1.00 0.00 H new ATOM 0 HA CYS A 6 5.604 3.644 -5.160 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.775 5.318 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.245 5.457 -4.434 1.00 0.00 H new ATOM 79 N SER A 7 7.454 5.384 -4.977 1.00 0.00 N ATOM 80 CA SER A 7 8.688 6.211 -4.860 1.00 0.00 C ATOM 81 C SER A 7 8.328 7.694 -4.990 1.00 0.00 C ATOM 82 O SER A 7 9.190 8.549 -5.026 1.00 0.00 O ATOM 83 CB SER A 7 9.668 5.821 -5.968 1.00 0.00 C ATOM 84 OG SER A 7 9.324 6.508 -7.163 1.00 0.00 O ATOM 0 H SER A 7 7.027 5.367 -5.903 1.00 0.00 H new ATOM 0 HA SER A 7 9.151 6.038 -3.888 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.687 6.070 -5.672 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.638 4.744 -6.133 1.00 0.00 H new ATOM 0 HG SER A 7 9.951 6.261 -7.874 1.00 0.00 H new ATOM 90 N SER A 8 7.063 8.006 -5.057 1.00 0.00 N ATOM 91 CA SER A 8 6.654 9.434 -5.179 1.00 0.00 C ATOM 92 C SER A 8 6.592 10.066 -3.781 1.00 0.00 C ATOM 93 O SER A 8 5.908 9.564 -2.912 1.00 0.00 O ATOM 94 CB SER A 8 5.278 9.514 -5.833 1.00 0.00 C ATOM 95 OG SER A 8 5.344 10.377 -6.962 1.00 0.00 O ATOM 0 H SER A 8 6.295 7.335 -5.033 1.00 0.00 H new ATOM 0 HA SER A 8 7.379 9.970 -5.791 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.950 8.521 -6.139 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.544 9.886 -5.118 1.00 0.00 H new ATOM 0 HG SER A 8 4.462 10.429 -7.386 1.00 0.00 H new ATOM 101 N PRO A 9 7.309 11.150 -3.601 1.00 0.00 N ATOM 102 CA PRO A 9 7.350 11.867 -2.314 1.00 0.00 C ATOM 103 C PRO A 9 6.099 12.733 -2.139 1.00 0.00 C ATOM 104 O PRO A 9 5.995 13.506 -1.208 1.00 0.00 O ATOM 105 CB PRO A 9 8.601 12.739 -2.429 1.00 0.00 C ATOM 106 CG PRO A 9 8.874 12.912 -3.943 1.00 0.00 C ATOM 107 CD PRO A 9 8.143 11.761 -4.657 1.00 0.00 C ATOM 0 HA PRO A 9 7.377 11.198 -1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.446 13.705 -1.949 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.450 12.269 -1.932 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.511 13.878 -4.294 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.944 12.879 -4.150 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.534 12.128 -5.483 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.847 11.041 -5.075 1.00 0.00 H new ATOM 115 N GLU A 10 5.150 12.613 -3.027 1.00 0.00 N ATOM 116 CA GLU A 10 3.911 13.432 -2.907 1.00 0.00 C ATOM 117 C GLU A 10 2.703 12.503 -2.769 1.00 0.00 C ATOM 118 O GLU A 10 1.572 12.905 -2.964 1.00 0.00 O ATOM 119 CB GLU A 10 3.749 14.300 -4.157 1.00 0.00 C ATOM 120 CG GLU A 10 3.455 15.743 -3.740 1.00 0.00 C ATOM 121 CD GLU A 10 2.613 16.428 -4.820 1.00 0.00 C ATOM 122 OE1 GLU A 10 2.362 15.800 -5.835 1.00 0.00 O ATOM 123 OE2 GLU A 10 2.235 17.569 -4.613 1.00 0.00 O ATOM 0 H GLU A 10 5.179 11.984 -3.829 1.00 0.00 H new ATOM 0 HA GLU A 10 3.980 14.074 -2.029 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.656 14.262 -4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.938 13.917 -4.777 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.924 15.756 -2.788 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.388 16.287 -3.592 1.00 0.00 H new ATOM 130 N ASN A 11 2.934 11.264 -2.434 1.00 0.00 N ATOM 131 CA ASN A 11 1.809 10.310 -2.281 1.00 0.00 C ATOM 132 C ASN A 11 1.625 9.977 -0.791 1.00 0.00 C ATOM 133 O ASN A 11 2.549 9.522 -0.147 1.00 0.00 O ATOM 134 CB ASN A 11 2.125 9.029 -3.060 1.00 0.00 C ATOM 135 CG ASN A 11 0.974 8.719 -4.019 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.155 9.091 -3.773 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.215 8.048 -5.114 1.00 0.00 N ATOM 0 H ASN A 11 3.860 10.873 -2.260 1.00 0.00 H new ATOM 0 HA ASN A 11 0.892 10.754 -2.669 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.054 9.149 -3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.272 8.198 -2.370 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.455 7.837 -5.761 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.163 7.735 -5.322 1.00 0.00 H new ATOM 144 N PRO A 12 0.438 10.216 -0.284 1.00 0.00 N ATOM 145 CA PRO A 12 0.111 9.952 1.130 1.00 0.00 C ATOM 146 C PRO A 12 -0.137 8.458 1.349 1.00 0.00 C ATOM 147 O PRO A 12 -0.151 7.976 2.465 1.00 0.00 O ATOM 148 CB PRO A 12 -1.167 10.762 1.361 1.00 0.00 C ATOM 149 CG PRO A 12 -1.806 10.977 -0.033 1.00 0.00 C ATOM 150 CD PRO A 12 -0.685 10.768 -1.069 1.00 0.00 C ATOM 0 HA PRO A 12 0.911 10.229 1.816 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.850 10.230 2.023 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.941 11.717 1.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.622 10.273 -0.198 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.228 11.979 -0.115 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.995 10.082 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.410 11.705 -1.552 1.00 0.00 H new ATOM 158 N CYS A 13 -0.327 7.722 0.290 1.00 0.00 N ATOM 159 CA CYS A 13 -0.569 6.259 0.427 1.00 0.00 C ATOM 160 C CYS A 13 0.765 5.520 0.408 1.00 0.00 C ATOM 161 O CYS A 13 0.821 4.340 0.151 1.00 0.00 O ATOM 162 CB CYS A 13 -1.437 5.775 -0.732 1.00 0.00 C ATOM 163 SG CYS A 13 -2.827 4.819 -0.078 1.00 0.00 S ATOM 0 H CYS A 13 -0.325 8.072 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.080 6.062 1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.804 6.625 -1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.847 5.161 -1.412 1.00 0.00 H new ATOM 168 N CYS A 14 1.846 6.194 0.682 1.00 0.00 N ATOM 169 CA CYS A 14 3.154 5.489 0.672 1.00 0.00 C ATOM 170 C CYS A 14 4.220 6.327 1.377 1.00 0.00 C ATOM 171 O CYS A 14 4.359 7.510 1.135 1.00 0.00 O ATOM 172 CB CYS A 14 3.581 5.236 -0.774 1.00 0.00 C ATOM 173 SG CYS A 14 3.030 3.590 -1.289 1.00 0.00 S ATOM 0 H CYS A 14 1.880 7.188 0.909 1.00 0.00 H new ATOM 0 HA CYS A 14 3.047 4.541 1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.153 5.995 -1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.665 5.312 -0.863 1.00 0.00 H new ATOM 178 N ASP A 15 4.982 5.712 2.238 1.00 0.00 N ATOM 179 CA ASP A 15 6.053 6.452 2.956 1.00 0.00 C ATOM 180 C ASP A 15 7.209 6.722 1.990 1.00 0.00 C ATOM 181 O ASP A 15 7.661 5.836 1.287 1.00 0.00 O ATOM 182 CB ASP A 15 6.549 5.613 4.125 1.00 0.00 C ATOM 183 CG ASP A 15 7.158 6.524 5.192 1.00 0.00 C ATOM 184 OD1 ASP A 15 7.791 7.497 4.822 1.00 0.00 O ATOM 185 OD2 ASP A 15 6.981 6.233 6.364 1.00 0.00 O ATOM 0 H ASP A 15 4.907 4.723 2.475 1.00 0.00 H new ATOM 0 HA ASP A 15 5.662 7.398 3.331 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.725 5.040 4.550 1.00 0.00 H new ATOM 0 HB3 ASP A 15 7.292 4.894 3.780 1.00 0.00 H new ATOM 190 N ALA A 16 7.682 7.939 1.939 1.00 0.00 N ATOM 191 CA ALA A 16 8.796 8.272 1.012 1.00 0.00 C ATOM 192 C ALA A 16 10.134 7.845 1.621 1.00 0.00 C ATOM 193 O ALA A 16 11.144 7.795 0.947 1.00 0.00 O ATOM 194 CB ALA A 16 8.811 9.781 0.759 1.00 0.00 C ATOM 0 H ALA A 16 7.341 8.718 2.503 1.00 0.00 H new ATOM 0 HA ALA A 16 8.648 7.741 0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.627 10.028 0.080 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.864 10.085 0.314 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.953 10.307 1.703 1.00 0.00 H new ATOM 200 N ALA A 17 10.153 7.536 2.888 1.00 0.00 N ATOM 201 CA ALA A 17 11.430 7.114 3.532 1.00 0.00 C ATOM 202 C ALA A 17 11.456 5.591 3.633 1.00 0.00 C ATOM 203 O ALA A 17 12.414 4.946 3.256 1.00 0.00 O ATOM 204 CB ALA A 17 11.522 7.721 4.933 1.00 0.00 C ATOM 0 H ALA A 17 9.341 7.557 3.505 1.00 0.00 H new ATOM 0 HA ALA A 17 12.275 7.459 2.936 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.456 7.412 5.403 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.495 8.808 4.861 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.681 7.376 5.535 1.00 0.00 H new ATOM 210 N THR A 18 10.403 5.011 4.137 1.00 0.00 N ATOM 211 CA THR A 18 10.350 3.531 4.260 1.00 0.00 C ATOM 212 C THR A 18 10.027 2.924 2.889 1.00 0.00 C ATOM 213 O THR A 18 9.954 1.722 2.734 1.00 0.00 O ATOM 214 CB THR A 18 9.277 3.164 5.302 1.00 0.00 C ATOM 215 OG1 THR A 18 9.915 2.732 6.493 1.00 0.00 O ATOM 216 CG2 THR A 18 8.355 2.049 4.792 1.00 0.00 C ATOM 0 H THR A 18 9.574 5.502 4.470 1.00 0.00 H new ATOM 0 HA THR A 18 11.309 3.133 4.590 1.00 0.00 H new ATOM 0 HB THR A 18 8.669 4.048 5.491 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.237 2.498 7.161 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.610 1.816 5.553 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.853 2.379 3.883 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.945 1.158 4.577 1.00 0.00 H new ATOM 224 N CYS A 19 9.822 3.747 1.895 1.00 0.00 N ATOM 225 CA CYS A 19 9.492 3.214 0.545 1.00 0.00 C ATOM 226 C CYS A 19 8.451 2.104 0.683 1.00 0.00 C ATOM 227 O CYS A 19 8.767 0.931 0.674 1.00 0.00 O ATOM 228 CB CYS A 19 10.753 2.672 -0.127 1.00 0.00 C ATOM 229 SG CYS A 19 11.179 3.734 -1.528 1.00 0.00 S ATOM 0 H CYS A 19 9.869 4.764 1.961 1.00 0.00 H new ATOM 0 HA CYS A 19 9.087 4.015 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.576 2.642 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.588 1.649 -0.467 1.00 0.00 H new ATOM 234 N LYS A 20 7.209 2.467 0.813 1.00 0.00 N ATOM 235 CA LYS A 20 6.139 1.436 0.936 1.00 0.00 C ATOM 236 C LYS A 20 4.794 2.133 1.136 1.00 0.00 C ATOM 237 O LYS A 20 4.665 3.315 0.903 1.00 0.00 O ATOM 238 CB LYS A 20 6.436 0.508 2.113 1.00 0.00 C ATOM 239 CG LYS A 20 7.058 -0.794 1.594 1.00 0.00 C ATOM 240 CD LYS A 20 6.196 -1.979 2.033 1.00 0.00 C ATOM 241 CE LYS A 20 7.030 -3.261 2.003 1.00 0.00 C ATOM 242 NZ LYS A 20 6.203 -4.403 2.484 1.00 0.00 N ATOM 0 H LYS A 20 6.885 3.434 0.840 1.00 0.00 H new ATOM 0 HA LYS A 20 6.104 0.836 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.116 0.995 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.518 0.292 2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.132 -0.767 0.507 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.072 -0.905 1.979 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.810 -1.808 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.334 -2.079 1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.382 -3.455 0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.913 -3.148 2.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.770 -5.275 2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.888 -4.218 3.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.373 -4.515 1.867 1.00 0.00 H new ATOM 256 N LEU A 21 3.791 1.412 1.562 1.00 0.00 N ATOM 257 CA LEU A 21 2.456 2.045 1.772 1.00 0.00 C ATOM 258 C LEU A 21 2.378 2.618 3.188 1.00 0.00 C ATOM 259 O LEU A 21 2.724 1.965 4.153 1.00 0.00 O ATOM 260 CB LEU A 21 1.358 0.996 1.590 1.00 0.00 C ATOM 261 CG LEU A 21 0.943 0.935 0.119 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.332 -0.430 -0.182 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.096 2.017 -0.165 1.00 0.00 C ATOM 0 H LEU A 21 3.838 0.415 1.773 1.00 0.00 H new ATOM 0 HA LEU A 21 2.319 2.847 1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.716 0.020 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.497 1.245 2.211 1.00 0.00 H new ATOM 0 HG LEU A 21 1.821 1.093 -0.508 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.036 -0.473 -1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.066 -1.210 0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.544 -0.584 0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.391 1.972 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.971 1.856 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.331 2.997 0.050 1.00 0.00 H new ATOM 275 N ARG A 22 1.927 3.837 3.324 1.00 0.00 N ATOM 276 CA ARG A 22 1.830 4.447 4.681 1.00 0.00 C ATOM 277 C ARG A 22 0.566 3.947 5.393 1.00 0.00 C ATOM 278 O ARG A 22 0.647 3.394 6.471 1.00 0.00 O ATOM 279 CB ARG A 22 1.783 5.971 4.560 1.00 0.00 C ATOM 280 CG ARG A 22 2.948 6.583 5.338 1.00 0.00 C ATOM 281 CD ARG A 22 2.819 8.108 5.335 1.00 0.00 C ATOM 282 NE ARG A 22 3.009 8.625 6.720 1.00 0.00 N ATOM 283 CZ ARG A 22 4.211 8.750 7.216 1.00 0.00 C ATOM 284 NH1 ARG A 22 5.254 8.410 6.507 1.00 0.00 N ATOM 285 NH2 ARG A 22 4.369 9.211 8.427 1.00 0.00 N ATOM 0 H ARG A 22 1.622 4.435 2.556 1.00 0.00 H new ATOM 0 HA ARG A 22 2.705 4.157 5.263 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.838 6.265 3.512 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.836 6.348 4.947 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.951 6.210 6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.895 6.287 4.888 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.561 8.545 4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.839 8.400 4.957 1.00 0.00 H new ATOM 0 HE ARG A 22 2.198 8.882 7.282 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.132 8.045 5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.191 8.509 6.898 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.555 9.473 8.983 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.306 9.310 8.817 1.00 0.00 H new ATOM 299 N PRO A 23 -0.569 4.159 4.772 1.00 0.00 N ATOM 300 CA PRO A 23 -1.866 3.740 5.333 1.00 0.00 C ATOM 301 C PRO A 23 -2.067 2.231 5.161 1.00 0.00 C ATOM 302 O PRO A 23 -1.137 1.497 4.892 1.00 0.00 O ATOM 303 CB PRO A 23 -2.888 4.522 4.504 1.00 0.00 C ATOM 304 CG PRO A 23 -2.182 4.891 3.179 1.00 0.00 C ATOM 305 CD PRO A 23 -0.668 4.830 3.457 1.00 0.00 C ATOM 0 HA PRO A 23 -1.950 3.936 6.402 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.778 3.921 4.316 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.214 5.417 5.033 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.459 4.197 2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.476 5.887 2.848 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.143 4.270 2.683 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.227 5.827 3.484 1.00 0.00 H new ATOM 313 N GLY A 24 -3.276 1.766 5.315 1.00 0.00 N ATOM 314 CA GLY A 24 -3.539 0.308 5.160 1.00 0.00 C ATOM 315 C GLY A 24 -4.059 0.031 3.749 1.00 0.00 C ATOM 316 O GLY A 24 -4.626 -1.009 3.479 1.00 0.00 O ATOM 0 H GLY A 24 -4.093 2.333 5.542 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.625 -0.258 5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.269 -0.021 5.899 1.00 0.00 H new ATOM 320 N ALA A 25 -3.874 0.954 2.846 1.00 0.00 N ATOM 321 CA ALA A 25 -4.362 0.741 1.457 1.00 0.00 C ATOM 322 C ALA A 25 -3.709 -0.514 0.876 1.00 0.00 C ATOM 323 O ALA A 25 -3.039 -1.252 1.570 1.00 0.00 O ATOM 324 CB ALA A 25 -3.996 1.953 0.597 1.00 0.00 C ATOM 0 H ALA A 25 -3.406 1.845 3.011 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.445 0.616 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.353 1.798 -0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.461 2.847 1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.913 2.078 0.587 1.00 0.00 H new ATOM 330 N GLN A 26 -3.908 -0.770 -0.387 1.00 0.00 N ATOM 331 CA GLN A 26 -3.305 -1.985 -1.002 1.00 0.00 C ATOM 332 C GLN A 26 -2.199 -1.580 -1.976 1.00 0.00 C ATOM 333 O GLN A 26 -1.365 -2.378 -2.355 1.00 0.00 O ATOM 334 CB GLN A 26 -4.388 -2.755 -1.747 1.00 0.00 C ATOM 335 CG GLN A 26 -4.702 -4.038 -0.983 1.00 0.00 C ATOM 336 CD GLN A 26 -5.492 -3.698 0.282 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.023 -2.612 0.407 1.00 0.00 O ATOM 338 NE2 GLN A 26 -5.591 -4.585 1.233 1.00 0.00 N ATOM 0 H GLN A 26 -4.461 -0.191 -1.019 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.876 -2.614 -0.222 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.286 -2.144 -1.842 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.054 -2.991 -2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.277 -4.717 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.778 -4.553 -0.720 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.146 -5.497 1.129 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.114 -4.367 2.081 1.00 0.00 H new ATOM 347 N CYS A 27 -2.186 -0.343 -2.377 1.00 0.00 N ATOM 348 CA CYS A 27 -1.140 0.130 -3.323 1.00 0.00 C ATOM 349 C CYS A 27 -1.232 1.655 -3.451 1.00 0.00 C ATOM 350 O CYS A 27 -2.306 2.223 -3.446 1.00 0.00 O ATOM 351 CB CYS A 27 -1.348 -0.533 -4.681 1.00 0.00 C ATOM 352 SG CYS A 27 -0.348 0.300 -5.939 1.00 0.00 S ATOM 0 H CYS A 27 -2.860 0.367 -2.089 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.150 -0.136 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.074 -1.586 -4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.402 -0.492 -4.957 1.00 0.00 H new ATOM 357 N GLY A 28 -0.114 2.325 -3.552 1.00 0.00 N ATOM 358 CA GLY A 28 -0.143 3.811 -3.663 1.00 0.00 C ATOM 359 C GLY A 28 0.001 4.226 -5.123 1.00 0.00 C ATOM 360 O GLY A 28 -0.348 5.326 -5.503 1.00 0.00 O ATOM 0 H GLY A 28 0.816 1.907 -3.562 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.078 4.196 -3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.664 4.244 -3.072 1.00 0.00 H new ATOM 364 N GLU A 29 0.516 3.364 -5.947 1.00 0.00 N ATOM 365 CA GLU A 29 0.682 3.728 -7.375 1.00 0.00 C ATOM 366 C GLU A 29 1.077 2.489 -8.183 1.00 0.00 C ATOM 367 O GLU A 29 1.957 1.742 -7.802 1.00 0.00 O ATOM 368 CB GLU A 29 1.771 4.794 -7.485 1.00 0.00 C ATOM 369 CG GLU A 29 3.087 4.244 -6.929 1.00 0.00 C ATOM 370 CD GLU A 29 4.081 4.041 -8.074 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.792 3.239 -8.947 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.114 4.690 -8.059 1.00 0.00 O ATOM 0 H GLU A 29 0.828 2.426 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.256 4.118 -7.771 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.900 5.090 -8.526 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.477 5.687 -6.934 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.500 4.934 -6.193 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.910 3.299 -6.415 1.00 0.00 H new ATOM 379 N GLY A 30 0.431 2.265 -9.296 1.00 0.00 N ATOM 380 CA GLY A 30 0.764 1.077 -10.129 1.00 0.00 C ATOM 381 C GLY A 30 -0.091 1.086 -11.399 1.00 0.00 C ATOM 382 O GLY A 30 -0.988 1.890 -11.549 1.00 0.00 O ATOM 0 H GLY A 30 -0.315 2.856 -9.664 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.822 1.088 -10.390 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.585 0.162 -9.564 1.00 0.00 H new ATOM 386 N LEU A 31 0.183 0.199 -12.317 1.00 0.00 N ATOM 387 CA LEU A 31 -0.610 0.159 -13.578 1.00 0.00 C ATOM 388 C LEU A 31 -2.072 -0.163 -13.261 1.00 0.00 C ATOM 389 O LEU A 31 -2.948 0.019 -14.083 1.00 0.00 O ATOM 390 CB LEU A 31 -0.044 -0.911 -14.504 1.00 0.00 C ATOM 391 CG LEU A 31 0.670 -0.252 -15.688 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.365 0.309 -16.665 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.557 0.887 -15.181 1.00 0.00 C ATOM 0 H LEU A 31 0.923 -0.500 -12.248 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.553 1.131 -14.067 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.652 -1.547 -13.957 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.847 -1.554 -14.865 1.00 0.00 H new ATOM 0 HG LEU A 31 1.284 -0.995 -16.196 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.145 0.777 -17.507 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.998 -0.500 -17.029 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.981 1.050 -16.156 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.065 1.356 -16.024 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.942 1.628 -14.671 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.297 0.490 -14.487 1.00 0.00 H new ATOM 405 N CYS A 32 -2.344 -0.648 -12.079 1.00 0.00 N ATOM 406 CA CYS A 32 -3.751 -0.986 -11.724 1.00 0.00 C ATOM 407 C CYS A 32 -3.974 -0.753 -10.228 1.00 0.00 C ATOM 408 O CYS A 32 -4.399 -1.637 -9.510 1.00 0.00 O ATOM 409 CB CYS A 32 -4.026 -2.456 -12.056 1.00 0.00 C ATOM 410 SG CYS A 32 -3.126 -2.924 -13.557 1.00 0.00 S ATOM 0 H CYS A 32 -1.655 -0.824 -11.347 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.428 -0.351 -12.295 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.719 -3.090 -11.224 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.095 -2.612 -12.198 1.00 0.00 H new ATOM 415 N CYS A 33 -3.693 0.429 -9.751 1.00 0.00 N ATOM 416 CA CYS A 33 -3.892 0.713 -8.303 1.00 0.00 C ATOM 417 C CYS A 33 -5.012 1.739 -8.133 1.00 0.00 C ATOM 418 O CYS A 33 -4.835 2.914 -8.389 1.00 0.00 O ATOM 419 CB CYS A 33 -2.601 1.272 -7.703 1.00 0.00 C ATOM 420 SG CYS A 33 -1.342 -0.023 -7.668 1.00 0.00 S ATOM 0 H CYS A 33 -3.335 1.209 -10.302 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.160 -0.211 -7.791 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.250 2.119 -8.293 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.786 1.641 -6.694 1.00 0.00 H new ATOM 425 N GLU A 34 -6.162 1.307 -7.698 1.00 0.00 N ATOM 426 CA GLU A 34 -7.288 2.258 -7.504 1.00 0.00 C ATOM 427 C GLU A 34 -6.928 3.243 -6.391 1.00 0.00 C ATOM 428 O GLU A 34 -5.817 3.252 -5.900 1.00 0.00 O ATOM 429 CB GLU A 34 -8.546 1.481 -7.122 1.00 0.00 C ATOM 430 CG GLU A 34 -9.727 1.979 -7.956 1.00 0.00 C ATOM 431 CD GLU A 34 -10.572 0.787 -8.409 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.793 -0.099 -7.599 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.983 0.780 -9.556 1.00 0.00 O ATOM 0 H GLU A 34 -6.370 0.335 -7.469 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.472 2.807 -8.427 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.393 0.415 -7.290 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.757 1.609 -6.060 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.335 2.667 -7.369 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.366 2.532 -8.823 1.00 0.00 H new ATOM 440 N GLN A 35 -7.850 4.075 -5.991 1.00 0.00 N ATOM 441 CA GLN A 35 -7.543 5.055 -4.914 1.00 0.00 C ATOM 442 C GLN A 35 -7.114 4.305 -3.650 1.00 0.00 C ATOM 443 O GLN A 35 -7.923 3.974 -2.806 1.00 0.00 O ATOM 444 CB GLN A 35 -8.791 5.885 -4.612 1.00 0.00 C ATOM 445 CG GLN A 35 -9.910 4.962 -4.126 1.00 0.00 C ATOM 446 CD GLN A 35 -11.230 5.369 -4.783 1.00 0.00 C ATOM 447 OE1 GLN A 35 -11.276 6.311 -5.549 1.00 0.00 O ATOM 448 NE2 GLN A 35 -12.314 4.693 -4.514 1.00 0.00 N ATOM 0 H GLN A 35 -8.799 4.118 -6.362 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.737 5.713 -5.239 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.568 6.635 -3.853 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.110 6.421 -5.506 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.674 3.927 -4.371 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.998 5.020 -3.041 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.275 3.902 -3.871 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -13.199 4.956 -4.947 1.00 0.00 H new ATOM 457 N CYS A 36 -5.844 4.035 -3.515 1.00 0.00 N ATOM 458 CA CYS A 36 -5.358 3.309 -2.308 1.00 0.00 C ATOM 459 C CYS A 36 -6.105 1.981 -2.174 1.00 0.00 C ATOM 460 O CYS A 36 -6.464 1.565 -1.090 1.00 0.00 O ATOM 461 CB CYS A 36 -5.604 4.167 -1.066 1.00 0.00 C ATOM 462 SG CYS A 36 -4.438 5.551 -1.051 1.00 0.00 S ATOM 0 H CYS A 36 -5.121 4.286 -4.190 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.290 3.112 -2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.628 4.540 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.483 3.565 -0.165 1.00 0.00 H new ATOM 467 N LYS A 37 -6.338 1.309 -3.269 1.00 0.00 N ATOM 468 CA LYS A 37 -7.055 0.006 -3.209 1.00 0.00 C ATOM 469 C LYS A 37 -6.753 -0.793 -4.478 1.00 0.00 C ATOM 470 O LYS A 37 -6.896 -0.304 -5.580 1.00 0.00 O ATOM 471 CB LYS A 37 -8.562 0.254 -3.106 1.00 0.00 C ATOM 472 CG LYS A 37 -9.226 -0.914 -2.372 1.00 0.00 C ATOM 473 CD LYS A 37 -9.107 -0.704 -0.860 1.00 0.00 C ATOM 474 CE LYS A 37 -9.899 0.538 -0.451 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.825 0.192 0.664 1.00 0.00 N ATOM 0 H LYS A 37 -6.061 1.608 -4.204 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.723 -0.555 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.752 1.186 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.992 0.362 -4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.275 -0.987 -2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.752 -1.853 -2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.484 -1.579 -0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.060 -0.589 -0.580 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.218 1.330 -0.140 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.464 0.919 -1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.364 1.037 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.482 -0.551 0.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.276 -0.152 1.477 1.00 0.00 H new ATOM 489 N PHE A 38 -6.330 -2.019 -4.332 1.00 0.00 N ATOM 490 CA PHE A 38 -6.012 -2.846 -5.530 1.00 0.00 C ATOM 491 C PHE A 38 -7.103 -2.673 -6.584 1.00 0.00 C ATOM 492 O PHE A 38 -8.262 -2.940 -6.339 1.00 0.00 O ATOM 493 CB PHE A 38 -5.940 -4.321 -5.135 1.00 0.00 C ATOM 494 CG PHE A 38 -4.507 -4.701 -4.861 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.493 -4.283 -5.732 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.189 -5.472 -3.738 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.163 -4.638 -5.480 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.860 -5.825 -3.484 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.846 -5.409 -4.356 1.00 0.00 C ATOM 0 H PHE A 38 -6.191 -2.484 -3.435 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.053 -2.523 -5.935 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.550 -4.501 -4.250 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.345 -4.942 -5.934 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.738 -3.686 -6.598 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.971 -5.795 -3.066 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.381 -4.317 -6.153 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.615 -6.418 -2.615 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.820 -5.683 -4.161 1.00 0.00 H new ATOM 509 N SER A 39 -6.743 -2.246 -7.762 1.00 0.00 N ATOM 510 CA SER A 39 -7.767 -2.085 -8.825 1.00 0.00 C ATOM 511 C SER A 39 -8.572 -3.381 -8.912 1.00 0.00 C ATOM 512 O SER A 39 -8.295 -4.337 -8.216 1.00 0.00 O ATOM 513 CB SER A 39 -7.083 -1.808 -10.164 1.00 0.00 C ATOM 514 OG SER A 39 -6.408 -2.981 -10.600 1.00 0.00 O ATOM 0 H SER A 39 -5.790 -2.003 -8.031 1.00 0.00 H new ATOM 0 HA SER A 39 -8.425 -1.248 -8.591 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.821 -1.503 -10.906 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.376 -0.985 -10.060 1.00 0.00 H new ATOM 0 HG SER A 39 -5.572 -3.083 -10.098 1.00 0.00 H new ATOM 520 N ARG A 40 -9.564 -3.429 -9.753 1.00 0.00 N ATOM 521 CA ARG A 40 -10.369 -4.669 -9.861 1.00 0.00 C ATOM 522 C ARG A 40 -9.847 -5.520 -11.020 1.00 0.00 C ATOM 523 O ARG A 40 -9.515 -5.010 -12.073 1.00 0.00 O ATOM 524 CB ARG A 40 -11.832 -4.308 -10.106 1.00 0.00 C ATOM 525 CG ARG A 40 -12.621 -4.457 -8.805 1.00 0.00 C ATOM 526 CD ARG A 40 -14.018 -3.858 -8.984 1.00 0.00 C ATOM 527 NE ARG A 40 -14.620 -3.587 -7.648 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.408 -2.442 -7.058 1.00 0.00 C ATOM 529 NH1 ARG A 40 -14.923 -1.351 -7.552 1.00 0.00 N ATOM 530 NH2 ARG A 40 -13.677 -2.389 -5.976 1.00 0.00 N ATOM 0 H ARG A 40 -9.850 -2.666 -10.367 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.288 -5.236 -8.934 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.908 -3.285 -10.474 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.253 -4.956 -10.875 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.697 -5.509 -8.532 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.099 -3.953 -7.991 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.958 -2.935 -9.561 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.650 -4.545 -9.546 1.00 0.00 H new ATOM 0 HE ARG A 40 -15.197 -4.296 -7.195 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -15.491 -1.393 -8.398 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -14.758 -0.456 -7.092 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -13.272 -3.243 -5.592 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.512 -1.494 -5.516 1.00 0.00 H new ATOM 544 N ALA A 41 -9.773 -6.811 -10.841 1.00 0.00 N ATOM 545 CA ALA A 41 -9.276 -7.683 -11.941 1.00 0.00 C ATOM 546 C ALA A 41 -9.958 -7.274 -13.241 1.00 0.00 C ATOM 547 O ALA A 41 -10.875 -6.476 -13.246 1.00 0.00 O ATOM 548 CB ALA A 41 -9.591 -9.147 -11.622 1.00 0.00 C ATOM 0 H ALA A 41 -10.034 -7.297 -9.983 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.197 -7.571 -12.044 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.226 -9.782 -12.429 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.103 -9.429 -10.689 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.669 -9.273 -11.520 1.00 0.00 H new ATOM 554 N GLY A 42 -9.514 -7.792 -14.349 1.00 0.00 N ATOM 555 CA GLY A 42 -10.135 -7.397 -15.631 1.00 0.00 C ATOM 556 C GLY A 42 -9.742 -5.949 -15.919 1.00 0.00 C ATOM 557 O GLY A 42 -10.466 -5.215 -16.562 1.00 0.00 O ATOM 0 H GLY A 42 -8.753 -8.467 -14.419 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.798 -8.051 -16.435 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.219 -7.494 -15.575 1.00 0.00 H new ATOM 561 N LYS A 43 -8.600 -5.526 -15.433 1.00 0.00 N ATOM 562 CA LYS A 43 -8.177 -4.119 -15.668 1.00 0.00 C ATOM 563 C LYS A 43 -7.150 -4.066 -16.799 1.00 0.00 C ATOM 564 O LYS A 43 -6.138 -4.731 -16.768 1.00 0.00 O ATOM 565 CB LYS A 43 -7.565 -3.543 -14.390 1.00 0.00 C ATOM 566 CG LYS A 43 -6.923 -2.184 -14.690 1.00 0.00 C ATOM 567 CD LYS A 43 -8.015 -1.124 -14.845 1.00 0.00 C ATOM 568 CE LYS A 43 -7.829 -0.037 -13.786 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.911 1.305 -14.430 1.00 0.00 N ATOM 0 H LYS A 43 -7.950 -6.093 -14.888 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.049 -3.528 -15.949 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.334 -3.432 -13.626 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.817 -4.229 -13.992 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.244 -1.906 -13.884 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.329 -2.244 -15.602 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.971 -0.686 -15.842 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.998 -1.583 -14.741 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.595 -0.130 -13.016 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.865 -0.157 -13.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.784 2.044 -13.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.165 1.391 -15.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.841 1.417 -14.881 1.00 0.00 H new ATOM 583 N ILE A 44 -7.396 -3.275 -17.799 1.00 0.00 N ATOM 584 CA ILE A 44 -6.430 -3.191 -18.927 1.00 0.00 C ATOM 585 C ILE A 44 -5.243 -2.314 -18.523 1.00 0.00 C ATOM 586 O ILE A 44 -5.305 -1.102 -18.568 1.00 0.00 O ATOM 587 CB ILE A 44 -7.138 -2.590 -20.135 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.114 -2.235 -21.216 1.00 0.00 C ATOM 589 CG2 ILE A 44 -7.879 -1.333 -19.696 1.00 0.00 C ATOM 590 CD1 ILE A 44 -5.617 -3.516 -21.882 1.00 0.00 C ATOM 0 H ILE A 44 -8.222 -2.683 -17.886 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.061 -4.185 -19.178 1.00 0.00 H new ATOM 0 HB ILE A 44 -7.844 -3.313 -20.544 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.566 -1.577 -21.959 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.277 -1.692 -20.776 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.390 -0.894 -20.553 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -8.611 -1.591 -18.930 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.167 -0.614 -19.290 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.888 -3.266 -22.652 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.150 -4.157 -21.134 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.458 -4.040 -22.335 1.00 0.00 H new ATOM 602 N CYS A 45 -4.160 -2.930 -18.131 1.00 0.00 N ATOM 603 CA CYS A 45 -2.956 -2.153 -17.722 1.00 0.00 C ATOM 604 C CYS A 45 -2.200 -1.693 -18.968 1.00 0.00 C ATOM 605 O CYS A 45 -1.313 -0.866 -18.896 1.00 0.00 O ATOM 606 CB CYS A 45 -2.043 -3.045 -16.884 1.00 0.00 C ATOM 607 SG CYS A 45 -1.654 -4.548 -17.811 1.00 0.00 S ATOM 0 H CYS A 45 -4.058 -3.943 -18.077 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.263 -1.285 -17.138 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.126 -2.512 -16.633 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.530 -3.301 -15.943 1.00 0.00 H new ATOM 612 N ARG A 46 -2.538 -2.224 -20.110 1.00 0.00 N ATOM 613 CA ARG A 46 -1.829 -1.813 -21.353 1.00 0.00 C ATOM 614 C ARG A 46 -2.767 -1.950 -22.556 1.00 0.00 C ATOM 615 O ARG A 46 -3.945 -1.671 -22.466 1.00 0.00 O ATOM 616 CB ARG A 46 -0.598 -2.702 -21.547 1.00 0.00 C ATOM 617 CG ARG A 46 0.521 -1.891 -22.202 1.00 0.00 C ATOM 618 CD ARG A 46 1.744 -1.875 -21.284 1.00 0.00 C ATOM 619 NE ARG A 46 2.972 -2.113 -22.092 1.00 0.00 N ATOM 620 CZ ARG A 46 3.320 -3.330 -22.410 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.203 -4.292 -21.536 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.783 -3.585 -23.603 1.00 0.00 N ATOM 0 H ARG A 46 -3.271 -2.922 -20.236 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.516 -0.772 -21.268 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.263 -3.092 -20.586 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.851 -3.560 -22.169 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.783 -2.326 -23.167 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.183 -0.872 -22.393 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.814 -0.917 -20.770 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.646 -2.642 -20.516 1.00 0.00 H new ATOM 0 HE ARG A 46 3.542 -1.324 -22.397 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.839 -4.093 -20.604 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.475 -5.243 -21.785 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.873 -2.833 -24.287 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.055 -4.536 -23.852 1.00 0.00 H new ATOM 636 N ILE A 47 -2.258 -2.372 -23.682 1.00 0.00 N ATOM 637 CA ILE A 47 -3.127 -2.520 -24.883 1.00 0.00 C ATOM 638 C ILE A 47 -2.376 -3.301 -25.962 1.00 0.00 C ATOM 639 O ILE A 47 -1.259 -2.976 -26.312 1.00 0.00 O ATOM 640 CB ILE A 47 -3.493 -1.137 -25.423 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.421 -1.292 -26.630 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.221 -0.405 -25.853 1.00 0.00 C ATOM 643 CD1 ILE A 47 -4.852 0.090 -27.123 1.00 0.00 C ATOM 0 H ILE A 47 -1.279 -2.620 -23.821 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.035 -3.056 -24.608 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.998 -0.565 -24.645 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.910 -1.831 -27.428 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.296 -1.881 -26.356 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.481 0.581 -26.238 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.556 -0.296 -24.996 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.717 -0.977 -26.632 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.513 -0.020 -27.983 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.379 0.613 -26.325 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -3.972 0.664 -27.413 1.00 0.00 H new ATOM 655 N ALA A 48 -2.979 -4.329 -26.493 1.00 0.00 N ATOM 656 CA ALA A 48 -2.299 -5.127 -27.546 1.00 0.00 C ATOM 657 C ALA A 48 -2.156 -4.286 -28.815 1.00 0.00 C ATOM 658 O ALA A 48 -2.773 -3.250 -28.959 1.00 0.00 O ATOM 659 CB ALA A 48 -3.127 -6.375 -27.855 1.00 0.00 C ATOM 0 H ALA A 48 -3.914 -4.649 -26.241 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.311 -5.423 -27.193 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.628 -6.960 -28.627 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.228 -6.977 -26.952 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.115 -6.078 -28.206 1.00 0.00 H new ATOM 665 N LYS A 49 -1.344 -4.724 -29.738 1.00 0.00 N ATOM 666 CA LYS A 49 -1.158 -3.953 -30.999 1.00 0.00 C ATOM 667 C LYS A 49 -1.659 -4.773 -32.184 1.00 0.00 C ATOM 668 O LYS A 49 -2.562 -4.380 -32.895 1.00 0.00 O ATOM 669 CB LYS A 49 0.320 -3.640 -31.189 1.00 0.00 C ATOM 670 CG LYS A 49 0.918 -3.161 -29.864 1.00 0.00 C ATOM 671 CD LYS A 49 1.395 -1.714 -30.013 1.00 0.00 C ATOM 672 CE LYS A 49 2.835 -1.595 -29.511 1.00 0.00 C ATOM 673 NZ LYS A 49 2.891 -0.606 -28.398 1.00 0.00 N ATOM 0 H LYS A 49 -0.800 -5.585 -29.673 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.724 -3.024 -30.939 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.848 -4.527 -31.538 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.444 -2.873 -31.954 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.174 -3.230 -29.071 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.751 -3.802 -29.576 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.336 -1.407 -31.057 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.745 -1.046 -29.447 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.194 -2.566 -29.168 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.490 -1.282 -30.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.870 -0.524 -28.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.565 0.320 -28.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.278 -0.923 -27.620 1.00 0.00 H new ATOM 687 N GLY A 50 -1.069 -5.905 -32.395 1.00 0.00 N ATOM 688 CA GLY A 50 -1.482 -6.774 -33.532 1.00 0.00 C ATOM 689 C GLY A 50 -2.934 -7.222 -33.344 1.00 0.00 C ATOM 690 O GLY A 50 -3.837 -6.414 -33.255 1.00 0.00 O ATOM 0 H GLY A 50 -0.308 -6.275 -31.825 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -1.378 -6.232 -34.472 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.829 -7.644 -33.592 1.00 0.00 H new ATOM 694 N ASP A 51 -3.161 -8.506 -33.284 1.00 0.00 N ATOM 695 CA ASP A 51 -4.541 -9.016 -33.102 1.00 0.00 C ATOM 696 C ASP A 51 -4.575 -9.970 -31.909 1.00 0.00 C ATOM 697 O ASP A 51 -4.056 -11.067 -31.965 1.00 0.00 O ATOM 698 CB ASP A 51 -4.981 -9.761 -34.360 1.00 0.00 C ATOM 699 CG ASP A 51 -6.199 -9.066 -34.970 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.225 -9.024 -34.312 1.00 0.00 O ATOM 701 OD2 ASP A 51 -6.084 -8.587 -36.087 1.00 0.00 O ATOM 0 H ASP A 51 -2.441 -9.225 -33.354 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.216 -8.180 -32.921 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.165 -9.788 -35.083 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.224 -10.795 -34.116 1.00 0.00 H new ATOM 706 N TRP A 52 -5.175 -9.560 -30.827 1.00 0.00 N ATOM 707 CA TRP A 52 -5.236 -10.443 -29.625 1.00 0.00 C ATOM 708 C TRP A 52 -5.781 -9.648 -28.438 1.00 0.00 C ATOM 709 O TRP A 52 -5.968 -8.450 -28.514 1.00 0.00 O ATOM 710 CB TRP A 52 -3.831 -10.966 -29.288 1.00 0.00 C ATOM 711 CG TRP A 52 -2.795 -9.995 -29.760 1.00 0.00 C ATOM 712 CD1 TRP A 52 -2.901 -8.650 -29.684 1.00 0.00 C ATOM 713 CD2 TRP A 52 -1.504 -10.268 -30.380 1.00 0.00 C ATOM 714 NE1 TRP A 52 -1.761 -8.079 -30.218 1.00 0.00 N ATOM 715 CE2 TRP A 52 -0.870 -9.035 -30.660 1.00 0.00 C ATOM 716 CE3 TRP A 52 -0.829 -11.454 -30.724 1.00 0.00 C ATOM 717 CZ2 TRP A 52 0.389 -8.979 -31.260 1.00 0.00 C ATOM 718 CZ3 TRP A 52 0.438 -11.400 -31.327 1.00 0.00 C ATOM 719 CH2 TRP A 52 1.045 -10.166 -31.594 1.00 0.00 C ATOM 0 H TRP A 52 -5.627 -8.652 -30.721 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.892 -11.288 -29.834 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.738 -11.115 -28.212 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.673 -11.936 -29.759 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.740 -8.109 -29.273 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.598 -7.074 -30.278 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.288 -12.411 -30.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 0.852 -8.025 -31.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 0.948 -12.316 -31.587 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.020 -10.133 -32.058 1.00 0.00 H new ATOM 730 N ASN A 53 -6.042 -10.306 -27.341 1.00 0.00 N ATOM 731 CA ASN A 53 -6.577 -9.589 -26.151 1.00 0.00 C ATOM 732 C ASN A 53 -5.525 -8.607 -25.627 1.00 0.00 C ATOM 733 O ASN A 53 -4.440 -8.502 -26.161 1.00 0.00 O ATOM 734 CB ASN A 53 -6.922 -10.600 -25.057 1.00 0.00 C ATOM 735 CG ASN A 53 -5.736 -11.542 -24.837 1.00 0.00 C ATOM 736 OD1 ASN A 53 -5.757 -12.676 -25.273 1.00 0.00 O ATOM 737 ND2 ASN A 53 -4.695 -11.117 -24.175 1.00 0.00 N ATOM 0 H ASN A 53 -5.907 -11.310 -27.219 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.475 -9.040 -26.434 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.163 -10.080 -24.130 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.806 -11.171 -25.341 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -3.899 -11.737 -24.024 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.677 -10.165 -23.809 1.00 0.00 H new ATOM 744 N ASP A 54 -5.842 -7.887 -24.585 1.00 0.00 N ATOM 745 CA ASP A 54 -4.868 -6.911 -24.023 1.00 0.00 C ATOM 746 C ASP A 54 -4.402 -7.386 -22.646 1.00 0.00 C ATOM 747 O ASP A 54 -4.761 -8.456 -22.196 1.00 0.00 O ATOM 748 CB ASP A 54 -5.538 -5.550 -23.892 1.00 0.00 C ATOM 749 CG ASP A 54 -6.477 -5.323 -25.078 1.00 0.00 C ATOM 750 OD1 ASP A 54 -6.282 -5.967 -26.096 1.00 0.00 O ATOM 751 OD2 ASP A 54 -7.374 -4.505 -24.950 1.00 0.00 O ATOM 0 H ASP A 54 -6.737 -7.934 -24.098 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.007 -6.832 -24.687 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.097 -5.497 -22.958 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -4.784 -4.764 -23.857 1.00 0.00 H new ATOM 756 N ASP A 55 -3.604 -6.603 -21.972 1.00 0.00 N ATOM 757 CA ASP A 55 -3.119 -7.016 -20.626 1.00 0.00 C ATOM 758 C ASP A 55 -4.210 -6.753 -19.587 1.00 0.00 C ATOM 759 O ASP A 55 -4.903 -5.760 -19.641 1.00 0.00 O ATOM 760 CB ASP A 55 -1.868 -6.225 -20.268 1.00 0.00 C ATOM 761 CG ASP A 55 -0.805 -6.424 -21.351 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.117 -6.203 -22.509 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.304 -6.795 -21.002 1.00 0.00 O ATOM 0 H ASP A 55 -3.268 -5.696 -22.296 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.880 -8.079 -20.638 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.110 -5.167 -20.173 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.483 -6.552 -19.302 1.00 0.00 H new ATOM 768 N ARG A 56 -4.372 -7.641 -18.647 1.00 0.00 N ATOM 769 CA ARG A 56 -5.420 -7.465 -17.603 1.00 0.00 C ATOM 770 C ARG A 56 -4.765 -7.506 -16.226 1.00 0.00 C ATOM 771 O ARG A 56 -3.790 -8.199 -16.012 1.00 0.00 O ATOM 772 CB ARG A 56 -6.423 -8.613 -17.712 1.00 0.00 C ATOM 773 CG ARG A 56 -7.845 -8.071 -17.584 1.00 0.00 C ATOM 774 CD ARG A 56 -8.198 -7.233 -18.813 1.00 0.00 C ATOM 775 NE ARG A 56 -8.006 -8.049 -20.045 1.00 0.00 N ATOM 776 CZ ARG A 56 -8.359 -7.569 -21.207 1.00 0.00 C ATOM 777 NH1 ARG A 56 -7.534 -6.813 -21.879 1.00 0.00 N ATOM 778 NH2 ARG A 56 -9.536 -7.845 -21.697 1.00 0.00 N ATOM 0 H ARG A 56 -3.816 -8.492 -18.556 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.928 -6.511 -17.742 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.303 -9.123 -18.668 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.233 -9.350 -16.931 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -8.550 -8.896 -17.482 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.932 -7.464 -16.683 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.231 -6.891 -18.748 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.569 -6.343 -18.852 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.599 -8.982 -19.981 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.613 -6.597 -21.497 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.810 -6.438 -22.787 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.181 -8.436 -21.172 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.811 -7.470 -22.605 1.00 0.00 H new ATOM 792 N CYS A 57 -5.307 -6.796 -15.281 1.00 0.00 N ATOM 793 CA CYS A 57 -4.730 -6.825 -13.918 1.00 0.00 C ATOM 794 C CYS A 57 -5.566 -7.787 -13.095 1.00 0.00 C ATOM 795 O CYS A 57 -6.741 -7.966 -13.361 1.00 0.00 O ATOM 796 CB CYS A 57 -4.782 -5.435 -13.283 1.00 0.00 C ATOM 797 SG CYS A 57 -4.376 -4.183 -14.523 1.00 0.00 S ATOM 0 H CYS A 57 -6.125 -6.197 -15.396 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.687 -7.140 -13.958 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.775 -5.248 -12.875 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.080 -5.378 -12.451 1.00 0.00 H new ATOM 802 N THR A 58 -4.975 -8.411 -12.114 1.00 0.00 N ATOM 803 CA THR A 58 -5.734 -9.373 -11.273 1.00 0.00 C ATOM 804 C THR A 58 -6.544 -8.605 -10.229 1.00 0.00 C ATOM 805 O THR A 58 -6.514 -7.391 -10.175 1.00 0.00 O ATOM 806 CB THR A 58 -4.752 -10.309 -10.565 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.155 -9.622 -9.473 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.666 -10.751 -11.547 1.00 0.00 C ATOM 0 H THR A 58 -3.994 -8.294 -11.859 1.00 0.00 H new ATOM 0 HA THR A 58 -6.408 -9.956 -11.901 1.00 0.00 H new ATOM 0 HB THR A 58 -5.284 -11.187 -10.198 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.526 -10.219 -9.015 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.967 -11.418 -11.041 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.125 -11.275 -12.385 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.130 -9.876 -11.915 1.00 0.00 H new ATOM 816 N GLY A 59 -7.265 -9.301 -9.397 1.00 0.00 N ATOM 817 CA GLY A 59 -8.071 -8.609 -8.355 1.00 0.00 C ATOM 818 C GLY A 59 -7.131 -7.940 -7.349 1.00 0.00 C ATOM 819 O GLY A 59 -7.497 -7.000 -6.672 1.00 0.00 O ATOM 0 H GLY A 59 -7.331 -10.319 -9.393 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.719 -7.864 -8.816 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.718 -9.323 -7.846 1.00 0.00 H new ATOM 823 N GLN A 60 -5.919 -8.417 -7.246 1.00 0.00 N ATOM 824 CA GLN A 60 -4.956 -7.807 -6.283 1.00 0.00 C ATOM 825 C GLN A 60 -3.630 -7.528 -6.995 1.00 0.00 C ATOM 826 O GLN A 60 -2.568 -7.822 -6.484 1.00 0.00 O ATOM 827 CB GLN A 60 -4.709 -8.770 -5.117 1.00 0.00 C ATOM 828 CG GLN A 60 -5.963 -9.604 -4.848 1.00 0.00 C ATOM 829 CD GLN A 60 -5.706 -11.056 -5.259 1.00 0.00 C ATOM 830 OE1 GLN A 60 -4.766 -11.671 -4.797 1.00 0.00 O ATOM 831 NE2 GLN A 60 -6.506 -11.632 -6.113 1.00 0.00 N ATOM 0 H GLN A 60 -5.554 -9.202 -7.786 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.373 -6.875 -5.902 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.870 -9.426 -5.349 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.438 -8.209 -4.223 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.226 -9.555 -3.791 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.808 -9.201 -5.406 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -7.295 -11.115 -6.501 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.342 -12.599 -6.393 1.00 0.00 H new ATOM 840 N SER A 61 -3.682 -6.967 -8.172 1.00 0.00 N ATOM 841 CA SER A 61 -2.421 -6.678 -8.913 1.00 0.00 C ATOM 842 C SER A 61 -2.225 -5.166 -9.030 1.00 0.00 C ATOM 843 O SER A 61 -3.043 -4.465 -9.593 1.00 0.00 O ATOM 844 CB SER A 61 -2.503 -7.289 -10.312 1.00 0.00 C ATOM 845 OG SER A 61 -1.325 -6.960 -11.035 1.00 0.00 O ATOM 0 H SER A 61 -4.541 -6.697 -8.652 1.00 0.00 H new ATOM 0 HA SER A 61 -1.579 -7.110 -8.373 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.612 -8.371 -10.243 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.382 -6.913 -10.835 1.00 0.00 H new ATOM 0 HG SER A 61 -1.425 -6.071 -11.436 1.00 0.00 H new ATOM 851 N ALA A 62 -1.142 -4.657 -8.506 1.00 0.00 N ATOM 852 CA ALA A 62 -0.890 -3.191 -8.592 1.00 0.00 C ATOM 853 C ALA A 62 -0.019 -2.898 -9.813 1.00 0.00 C ATOM 854 O ALA A 62 -0.069 -1.828 -10.384 1.00 0.00 O ATOM 855 CB ALA A 62 -0.168 -2.720 -7.328 1.00 0.00 C ATOM 0 H ALA A 62 -0.422 -5.194 -8.023 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.840 -2.664 -8.684 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.016 -1.648 -7.392 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -0.787 -2.931 -6.456 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.782 -3.246 -7.234 1.00 0.00 H new ATOM 861 N ASP A 63 0.781 -3.846 -10.221 1.00 0.00 N ATOM 862 CA ASP A 63 1.654 -3.625 -11.406 1.00 0.00 C ATOM 863 C ASP A 63 1.075 -4.365 -12.611 1.00 0.00 C ATOM 864 O ASP A 63 0.007 -4.942 -12.542 1.00 0.00 O ATOM 865 CB ASP A 63 3.055 -4.145 -11.110 1.00 0.00 C ATOM 866 CG ASP A 63 3.514 -3.630 -9.745 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.107 -2.539 -9.379 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.263 -4.334 -9.088 1.00 0.00 O ATOM 0 H ASP A 63 0.867 -4.764 -9.784 1.00 0.00 H new ATOM 0 HA ASP A 63 1.704 -2.559 -11.627 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.059 -5.235 -11.119 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.747 -3.817 -11.886 1.00 0.00 H new ATOM 873 N CYS A 64 1.766 -4.354 -13.717 1.00 0.00 N ATOM 874 CA CYS A 64 1.245 -5.057 -14.922 1.00 0.00 C ATOM 875 C CYS A 64 2.383 -5.796 -15.622 1.00 0.00 C ATOM 876 O CYS A 64 3.325 -5.187 -16.090 1.00 0.00 O ATOM 877 CB CYS A 64 0.618 -4.040 -15.879 1.00 0.00 C ATOM 878 SG CYS A 64 0.321 -4.816 -17.490 1.00 0.00 S ATOM 0 H CYS A 64 2.666 -3.890 -13.838 1.00 0.00 H new ATOM 0 HA CYS A 64 0.487 -5.779 -14.618 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.320 -3.668 -15.466 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.278 -3.181 -15.995 1.00 0.00 H new ATOM 883 N PRO A 65 2.250 -7.094 -15.678 1.00 0.00 N ATOM 884 CA PRO A 65 3.238 -7.962 -16.323 1.00 0.00 C ATOM 885 C PRO A 65 3.024 -7.963 -17.839 1.00 0.00 C ATOM 886 O PRO A 65 1.944 -7.682 -18.322 1.00 0.00 O ATOM 887 CB PRO A 65 2.936 -9.336 -15.729 1.00 0.00 C ATOM 888 CG PRO A 65 1.478 -9.301 -15.227 1.00 0.00 C ATOM 889 CD PRO A 65 1.098 -7.821 -15.097 1.00 0.00 C ATOM 0 HA PRO A 65 4.269 -7.648 -16.159 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.067 -10.117 -16.478 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.620 -9.561 -14.911 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.815 -9.812 -15.925 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.385 -9.811 -14.268 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.176 -7.599 -15.634 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.936 -7.542 -14.056 1.00 0.00 H new ATOM 897 N ARG A 66 4.039 -8.274 -18.598 1.00 0.00 N ATOM 898 CA ARG A 66 3.880 -8.288 -20.078 1.00 0.00 C ATOM 899 C ARG A 66 2.799 -9.300 -20.464 1.00 0.00 C ATOM 900 O ARG A 66 2.122 -9.852 -19.621 1.00 0.00 O ATOM 901 CB ARG A 66 5.206 -8.682 -20.732 1.00 0.00 C ATOM 902 CG ARG A 66 6.269 -7.633 -20.400 1.00 0.00 C ATOM 903 CD ARG A 66 7.610 -8.054 -21.005 1.00 0.00 C ATOM 904 NE ARG A 66 8.719 -7.578 -20.132 1.00 0.00 N ATOM 905 CZ ARG A 66 8.834 -8.036 -18.916 1.00 0.00 C ATOM 906 NH1 ARG A 66 8.203 -7.450 -17.936 1.00 0.00 N ATOM 907 NH2 ARG A 66 9.579 -9.081 -18.680 1.00 0.00 N ATOM 0 H ARG A 66 4.969 -8.518 -18.257 1.00 0.00 H new ATOM 0 HA ARG A 66 3.589 -7.295 -20.421 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.523 -9.662 -20.375 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.082 -8.761 -21.812 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.970 -6.661 -20.792 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.364 -7.525 -19.319 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.652 -9.139 -21.105 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.716 -7.637 -22.006 1.00 0.00 H new ATOM 0 HE ARG A 66 9.388 -6.894 -20.485 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.620 -6.634 -18.121 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.293 -7.808 -16.985 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.072 -9.540 -19.446 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.669 -9.439 -17.729 1.00 0.00 H new ATOM 921 N TYR A 67 2.631 -9.548 -21.734 1.00 0.00 N ATOM 922 CA TYR A 67 1.598 -10.522 -22.177 1.00 0.00 C ATOM 923 C TYR A 67 1.752 -10.781 -23.676 1.00 0.00 C ATOM 924 O TYR A 67 1.578 -11.888 -24.145 1.00 0.00 O ATOM 925 CB TYR A 67 0.207 -9.954 -21.899 1.00 0.00 C ATOM 926 CG TYR A 67 -0.613 -10.966 -21.132 1.00 0.00 C ATOM 927 CD1 TYR A 67 -0.853 -12.234 -21.677 1.00 0.00 C ATOM 928 CD2 TYR A 67 -1.136 -10.635 -19.876 1.00 0.00 C ATOM 929 CE1 TYR A 67 -1.618 -13.169 -20.966 1.00 0.00 C ATOM 930 CE2 TYR A 67 -1.899 -11.569 -19.166 1.00 0.00 C ATOM 931 CZ TYR A 67 -2.141 -12.835 -19.711 1.00 0.00 C ATOM 932 OH TYR A 67 -2.894 -13.756 -19.010 1.00 0.00 O ATOM 0 H TYR A 67 3.168 -9.115 -22.486 1.00 0.00 H new ATOM 0 HA TYR A 67 1.724 -11.457 -21.631 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.289 -9.030 -21.327 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.289 -9.706 -22.837 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.449 -12.491 -22.645 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.950 -9.658 -19.455 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.804 -14.146 -21.386 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -2.301 -11.313 -18.197 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.179 -13.365 -18.158 1.00 0.00 H new ATOM 942 N HIS A 68 2.079 -9.769 -24.433 1.00 0.00 N ATOM 943 CA HIS A 68 2.245 -9.959 -25.902 1.00 0.00 C ATOM 944 C HIS A 68 3.318 -9.002 -26.424 1.00 0.00 C ATOM 945 O HIS A 68 2.952 -7.968 -26.959 1.00 0.00 O ATOM 946 CB HIS A 68 0.918 -9.668 -26.607 1.00 0.00 C ATOM 947 CG HIS A 68 0.045 -10.892 -26.560 1.00 0.00 C ATOM 948 ND1 HIS A 68 -0.135 -11.711 -27.664 1.00 0.00 N ATOM 949 CD2 HIS A 68 -0.703 -11.448 -25.553 1.00 0.00 C ATOM 950 CE1 HIS A 68 -0.964 -12.706 -27.298 1.00 0.00 C ATOM 951 NE2 HIS A 68 -1.340 -12.594 -26.021 1.00 0.00 N ATOM 952 OXT HIS A 68 4.487 -9.318 -26.280 1.00 0.00 O ATOM 0 H HIS A 68 2.238 -8.819 -24.098 1.00 0.00 H new ATOM 0 HA HIS A 68 2.547 -10.987 -26.102 1.00 0.00 H new ATOM 0 HB2 HIS A 68 0.414 -8.830 -26.125 1.00 0.00 H new ATOM 0 HB3 HIS A 68 1.100 -9.378 -27.642 1.00 0.00 H new ATOM 0 HD1 HIS A 68 0.284 -11.583 -28.585 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -0.785 -11.056 -24.550 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -1.286 -13.499 -27.957 1.00 0.00 H new