USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 234 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 4 THR OG1 : rot -66:sc= 0.277 USER MOD Set 1.2: A 6 SER OG : rot 76:sc= 1.33 USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= -0.599 (180deg=-0.684) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.248 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0695 X(o=-0.07,f=0) USER MOD Single : A 17 THR OG1 : rot 117:sc= -1.06! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0428 X(o=-0.043,f=-0.44) USER MOD Single : A 28 LYS NZ :NH3+ 150:sc= -0.116 (180deg=-0.843) USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= -0.0722 (180deg=-0.378) USER MOD Single : A 32 ASN : amide:sc= -0.643 X(o=-0.64,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -10.009 5.538 -2.296 1.00 1.00 N ATOM 31 CA CYS A 3 -9.331 5.224 -1.045 1.00 1.00 C ATOM 32 C CYS A 3 -8.984 6.482 -0.272 1.00 1.00 C ATOM 33 O CYS A 3 -9.330 7.597 -0.662 1.00 1.00 O ATOM 34 CB CYS A 3 -8.050 4.430 -1.304 1.00 1.00 C ATOM 35 SG CYS A 3 -8.324 2.680 -1.724 1.00 1.00 S ATOM 0 HA CYS A 3 -10.019 4.622 -0.452 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.501 4.905 -2.117 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.418 4.484 -0.418 1.00 1.00 H new ATOM 40 N THR A 4 -8.289 6.271 0.827 1.00 1.00 N ATOM 41 CA THR A 4 -7.855 7.354 1.699 1.00 1.00 C ATOM 42 C THR A 4 -6.497 7.024 2.308 1.00 1.00 C ATOM 43 O THR A 4 -6.383 6.792 3.512 1.00 1.00 O ATOM 44 CB THR A 4 -8.885 7.593 2.805 1.00 1.00 C ATOM 45 OG1 THR A 4 -8.494 8.678 3.628 1.00 1.00 O ATOM 46 CG2 THR A 4 -9.092 6.390 3.700 1.00 1.00 C ATOM 0 H THR A 4 -8.007 5.344 1.145 1.00 1.00 H new ATOM 0 HA THR A 4 -7.764 8.264 1.106 1.00 1.00 H new ATOM 0 HB THR A 4 -9.820 7.806 2.288 1.00 1.00 H new ATOM 0 HG1 THR A 4 -7.682 8.438 4.121 1.00 1.00 H new ATOM 0 HG21 THR A 4 -9.834 6.627 4.462 1.00 1.00 H new ATOM 0 HG22 THR A 4 -9.441 5.548 3.103 1.00 1.00 H new ATOM 0 HG23 THR A 4 -8.150 6.128 4.181 1.00 1.00 H new ATOM 54 N GLY A 5 -5.472 6.994 1.459 1.00 1.00 N ATOM 55 CA GLY A 5 -4.125 6.680 1.910 1.00 1.00 C ATOM 56 C GLY A 5 -3.768 7.338 3.229 1.00 1.00 C ATOM 57 O GLY A 5 -3.046 6.759 4.042 1.00 1.00 O ATOM 0 H GLY A 5 -5.551 7.183 0.460 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -4.026 5.599 2.012 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -3.411 6.995 1.149 1.00 1.00 H new ATOM 61 N SER A 6 -4.272 8.549 3.445 1.00 1.00 N ATOM 62 CA SER A 6 -3.997 9.279 4.677 1.00 1.00 C ATOM 63 C SER A 6 -2.492 9.370 4.927 1.00 1.00 C ATOM 64 O SER A 6 -1.693 9.210 4.004 1.00 1.00 O ATOM 65 CB SER A 6 -4.691 8.597 5.859 1.00 1.00 C ATOM 66 OG SER A 6 -6.013 8.216 5.523 1.00 1.00 O ATOM 0 H SER A 6 -4.871 9.044 2.785 1.00 1.00 H new ATOM 0 HA SER A 6 -4.388 10.291 4.573 1.00 1.00 H new ATOM 0 HB2 SER A 6 -4.122 7.718 6.161 1.00 1.00 H new ATOM 0 HB3 SER A 6 -4.710 9.274 6.713 1.00 1.00 H new ATOM 0 HG SER A 6 -5.989 7.413 4.962 1.00 1.00 H new ATOM 72 N LYS A 7 -2.108 9.622 6.174 1.00 1.00 N ATOM 73 CA LYS A 7 -0.699 9.729 6.530 1.00 1.00 C ATOM 74 C LYS A 7 -0.296 8.645 7.527 1.00 1.00 C ATOM 75 O LYS A 7 0.759 8.732 8.154 1.00 1.00 O ATOM 76 CB LYS A 7 -0.406 11.111 7.119 1.00 1.00 C ATOM 77 CG LYS A 7 -1.054 12.252 6.349 1.00 1.00 C ATOM 78 CD LYS A 7 -2.127 12.945 7.174 1.00 1.00 C ATOM 79 CE LYS A 7 -3.432 12.166 7.159 1.00 1.00 C ATOM 80 NZ LYS A 7 -3.600 11.337 8.384 1.00 1.00 N ATOM 0 H LYS A 7 -2.752 9.756 6.953 1.00 1.00 H new ATOM 0 HA LYS A 7 -0.113 9.592 5.621 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -0.753 11.137 8.152 1.00 1.00 H new ATOM 0 HB3 LYS A 7 0.673 11.266 7.142 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -0.292 12.976 6.060 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -1.493 11.867 5.429 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -1.781 13.058 8.202 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -2.297 13.948 6.783 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -4.268 12.860 7.074 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -3.460 11.523 6.279 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -4.421 10.709 8.268 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -2.745 10.765 8.536 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -3.752 11.957 9.205 1.00 1.00 H new ATOM 94 N ASP A 8 -1.139 7.623 7.673 1.00 1.00 N ATOM 95 CA ASP A 8 -0.855 6.533 8.601 1.00 1.00 C ATOM 96 C ASP A 8 -0.858 5.176 7.906 1.00 1.00 C ATOM 97 O ASP A 8 -0.392 4.183 8.464 1.00 1.00 O ATOM 98 CB ASP A 8 -1.865 6.535 9.749 1.00 1.00 C ATOM 99 CG ASP A 8 -1.418 7.395 10.914 1.00 1.00 C ATOM 100 OD1 ASP A 8 -0.194 7.487 11.148 1.00 1.00 O ATOM 101 OD2 ASP A 8 -2.290 7.976 11.593 1.00 1.00 O ATOM 0 H ASP A 8 -2.018 7.529 7.164 1.00 1.00 H new ATOM 0 HA ASP A 8 0.146 6.699 8.999 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -2.826 6.896 9.383 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -2.020 5.513 10.094 1.00 1.00 H new ATOM 106 N CYS A 9 -1.384 5.136 6.692 1.00 1.00 N ATOM 107 CA CYS A 9 -1.446 3.898 5.928 1.00 1.00 C ATOM 108 C CYS A 9 -0.579 3.965 4.684 1.00 1.00 C ATOM 109 O CYS A 9 0.461 3.311 4.601 1.00 1.00 O ATOM 110 CB CYS A 9 -2.880 3.595 5.544 1.00 1.00 C ATOM 111 SG CYS A 9 -3.267 1.815 5.432 1.00 1.00 S ATOM 0 H CYS A 9 -1.775 5.947 6.213 1.00 1.00 H new ATOM 0 HA CYS A 9 -1.062 3.097 6.560 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.545 4.054 6.276 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -3.093 4.062 4.583 1.00 1.00 H new ATOM 116 N TYR A 10 -1.012 4.759 3.714 1.00 1.00 N ATOM 117 CA TYR A 10 -0.273 4.909 2.471 1.00 1.00 C ATOM 118 C TYR A 10 1.146 5.403 2.736 1.00 1.00 C ATOM 119 O TYR A 10 2.017 5.275 1.882 1.00 1.00 O ATOM 120 CB TYR A 10 -1.000 5.878 1.536 1.00 1.00 C ATOM 121 CG TYR A 10 -1.848 5.190 0.488 1.00 1.00 C ATOM 122 CD1 TYR A 10 -2.562 4.035 0.789 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.936 5.697 -0.803 1.00 1.00 C ATOM 124 CE1 TYR A 10 -3.336 3.406 -0.167 1.00 1.00 C ATOM 125 CE2 TYR A 10 -2.710 5.074 -1.763 1.00 1.00 C ATOM 126 CZ TYR A 10 -3.408 3.930 -1.440 1.00 1.00 C ATOM 127 OH TYR A 10 -4.179 3.306 -2.394 1.00 1.00 O ATOM 0 H TYR A 10 -1.870 5.308 3.765 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.212 3.931 1.993 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.635 6.535 2.130 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.264 6.510 1.038 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -2.511 3.623 1.786 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.390 6.593 -1.060 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -3.882 2.508 0.082 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -2.768 5.481 -2.762 1.00 1.00 H new ATOM 0 HH TYR A 10 -4.122 3.803 -3.237 1.00 1.00 H new ATOM 137 N ALA A 11 1.373 5.975 3.915 1.00 1.00 N ATOM 138 CA ALA A 11 2.696 6.485 4.267 1.00 1.00 C ATOM 139 C ALA A 11 3.694 5.354 4.515 1.00 1.00 C ATOM 140 O ALA A 11 4.619 5.149 3.725 1.00 1.00 O ATOM 141 CB ALA A 11 2.611 7.410 5.472 1.00 1.00 C ATOM 0 H ALA A 11 0.664 6.097 4.639 1.00 1.00 H new ATOM 0 HA ALA A 11 3.064 7.059 3.416 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.607 7.779 5.718 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.959 8.252 5.239 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.206 6.862 6.323 1.00 1.00 H new ATOM 147 N PRO A 12 3.523 4.601 5.619 1.00 1.00 N ATOM 148 CA PRO A 12 4.418 3.491 5.961 1.00 1.00 C ATOM 149 C PRO A 12 4.564 2.504 4.813 1.00 1.00 C ATOM 150 O PRO A 12 5.547 1.766 4.736 1.00 1.00 O ATOM 151 CB PRO A 12 3.738 2.821 7.166 1.00 1.00 C ATOM 152 CG PRO A 12 2.357 3.389 7.214 1.00 1.00 C ATOM 153 CD PRO A 12 2.453 4.759 6.613 1.00 1.00 C ATOM 0 HA PRO A 12 5.429 3.837 6.177 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.713 1.738 7.049 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.280 3.030 8.088 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.659 2.766 6.655 1.00 1.00 H new ATOM 0 HG3 PRO A 12 1.990 3.437 8.239 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.514 5.066 6.152 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.702 5.512 7.360 1.00 1.00 H new ATOM 161 N CYS A 13 3.581 2.495 3.921 1.00 1.00 N ATOM 162 CA CYS A 13 3.599 1.601 2.776 1.00 1.00 C ATOM 163 C CYS A 13 4.264 2.257 1.575 1.00 1.00 C ATOM 164 O CYS A 13 5.117 1.654 0.929 1.00 1.00 O ATOM 165 CB CYS A 13 2.187 1.171 2.423 1.00 1.00 C ATOM 166 SG CYS A 13 1.951 -0.634 2.343 1.00 1.00 S ATOM 0 H CYS A 13 2.761 3.099 3.971 1.00 1.00 H new ATOM 0 HA CYS A 13 4.182 0.721 3.046 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.499 1.583 3.161 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.918 1.604 1.460 1.00 1.00 H new ATOM 171 N ARG A 14 3.873 3.494 1.275 1.00 1.00 N ATOM 172 CA ARG A 14 4.445 4.209 0.143 1.00 1.00 C ATOM 173 C ARG A 14 5.961 4.149 0.196 1.00 1.00 C ATOM 174 O ARG A 14 6.625 4.046 -0.834 1.00 1.00 O ATOM 175 CB ARG A 14 3.968 5.664 0.111 1.00 1.00 C ATOM 176 CG ARG A 14 4.647 6.509 -0.956 1.00 1.00 C ATOM 177 CD ARG A 14 3.705 7.564 -1.515 1.00 1.00 C ATOM 178 NE ARG A 14 3.913 8.868 -0.890 1.00 1.00 N ATOM 179 CZ ARG A 14 4.905 9.694 -1.211 1.00 1.00 C ATOM 180 NH1 ARG A 14 5.783 9.357 -2.148 1.00 1.00 N ATOM 181 NH2 ARG A 14 5.021 10.862 -0.594 1.00 1.00 N ATOM 0 H ARG A 14 3.169 4.016 1.797 1.00 1.00 H new ATOM 0 HA ARG A 14 4.105 3.724 -0.772 1.00 1.00 H new ATOM 0 HB2 ARG A 14 2.891 5.680 -0.057 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.145 6.116 1.087 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.527 6.993 -0.533 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.995 5.866 -1.764 1.00 1.00 H new ATOM 0 HD2 ARG A 14 3.854 7.650 -2.591 1.00 1.00 H new ATOM 0 HD3 ARG A 14 2.673 7.248 -1.360 1.00 1.00 H new ATOM 0 HE ARG A 14 3.259 9.162 -0.165 1.00 1.00 H new ATOM 0 HH11 ARG A 14 5.699 8.460 -2.627 1.00 1.00 H new ATOM 0 HH12 ARG A 14 6.541 9.995 -2.389 1.00 1.00 H new ATOM 0 HH21 ARG A 14 4.350 11.127 0.127 1.00 1.00 H new ATOM 0 HH22 ARG A 14 5.782 11.495 -0.840 1.00 1.00 H new ATOM 195 N LYS A 15 6.508 4.183 1.402 1.00 1.00 N ATOM 196 CA LYS A 15 7.949 4.095 1.563 1.00 1.00 C ATOM 197 C LYS A 15 8.437 2.791 0.939 1.00 1.00 C ATOM 198 O LYS A 15 9.401 2.773 0.174 1.00 1.00 O ATOM 199 CB LYS A 15 8.330 4.154 3.044 1.00 1.00 C ATOM 200 CG LYS A 15 9.031 5.443 3.439 1.00 1.00 C ATOM 201 CD LYS A 15 10.471 5.466 2.953 1.00 1.00 C ATOM 202 CE LYS A 15 11.437 5.059 4.053 1.00 1.00 C ATOM 203 NZ LYS A 15 12.710 5.829 3.989 1.00 1.00 N ATOM 0 H LYS A 15 5.983 4.270 2.272 1.00 1.00 H new ATOM 0 HA LYS A 15 8.422 4.940 1.062 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.429 4.040 3.647 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.979 3.310 3.278 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.492 6.294 3.023 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.010 5.552 4.523 1.00 1.00 H new ATOM 0 HD2 LYS A 15 10.580 4.792 2.104 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.721 6.466 2.600 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.967 5.215 5.024 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.653 3.994 3.970 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 13.341 5.521 4.756 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 13.172 5.661 3.072 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 12.508 6.844 4.094 1.00 1.00 H new ATOM 217 N GLN A 16 7.743 1.703 1.268 1.00 1.00 N ATOM 218 CA GLN A 16 8.073 0.386 0.741 1.00 1.00 C ATOM 219 C GLN A 16 7.726 0.266 -0.746 1.00 1.00 C ATOM 220 O GLN A 16 8.599 0.017 -1.578 1.00 1.00 O ATOM 221 CB GLN A 16 7.339 -0.697 1.533 1.00 1.00 C ATOM 222 CG GLN A 16 8.149 -1.970 1.717 1.00 1.00 C ATOM 223 CD GLN A 16 7.859 -3.006 0.650 1.00 1.00 C ATOM 224 OE1 GLN A 16 8.725 -3.346 -0.156 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.631 -3.514 0.638 1.00 1.00 N ATOM 0 H GLN A 16 6.944 1.711 1.902 1.00 1.00 H new ATOM 0 HA GLN A 16 9.149 0.250 0.846 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.072 -0.301 2.513 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.407 -0.940 1.023 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.211 -1.726 1.701 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.934 -2.394 2.698 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.944 -3.204 1.325 1.00 1.00 H new ATOM 0 HE22 GLN A 16 6.376 -4.214 -0.058 1.00 1.00 H new ATOM 234 N THR A 17 6.440 0.418 -1.066 1.00 1.00 N ATOM 235 CA THR A 17 5.965 0.300 -2.443 1.00 1.00 C ATOM 236 C THR A 17 6.417 1.471 -3.308 1.00 1.00 C ATOM 237 O THR A 17 6.976 1.282 -4.388 1.00 1.00 O ATOM 238 CB THR A 17 4.436 0.179 -2.460 1.00 1.00 C ATOM 239 OG1 THR A 17 3.968 -0.143 -3.755 1.00 1.00 O ATOM 240 CG2 THR A 17 3.721 1.437 -2.017 1.00 1.00 C ATOM 0 H THR A 17 5.707 0.624 -0.387 1.00 1.00 H new ATOM 0 HA THR A 17 6.405 -0.602 -2.869 1.00 1.00 H new ATOM 0 HB THR A 17 4.211 -0.615 -1.748 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.521 -1.015 -3.734 1.00 1.00 H new ATOM 0 HG21 THR A 17 2.644 1.276 -2.055 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.015 1.683 -0.997 1.00 1.00 H new ATOM 0 HG23 THR A 17 3.988 2.260 -2.680 1.00 1.00 H new ATOM 248 N GLY A 18 6.164 2.675 -2.828 1.00 1.00 N ATOM 249 CA GLY A 18 6.535 3.871 -3.562 1.00 1.00 C ATOM 250 C GLY A 18 5.882 3.946 -4.918 1.00 1.00 C ATOM 251 O GLY A 18 6.376 3.390 -5.900 1.00 1.00 O ATOM 0 H GLY A 18 5.704 2.850 -1.935 1.00 1.00 H new ATOM 0 HA2 GLY A 18 6.258 4.750 -2.980 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.618 3.897 -3.683 1.00 1.00 H new ATOM 255 N CYS A 19 4.779 4.666 -4.949 1.00 1.00 N ATOM 256 CA CYS A 19 3.984 4.900 -6.146 1.00 1.00 C ATOM 257 C CYS A 19 2.529 5.197 -5.787 1.00 1.00 C ATOM 258 O CYS A 19 2.050 4.799 -4.725 1.00 1.00 O ATOM 259 CB CYS A 19 4.063 3.759 -7.140 1.00 1.00 C ATOM 260 SG CYS A 19 3.928 2.080 -6.440 1.00 1.00 S ATOM 0 H CYS A 19 4.396 5.120 -4.119 1.00 1.00 H new ATOM 0 HA CYS A 19 4.415 5.775 -6.634 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.270 3.889 -7.877 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.010 3.834 -7.674 1.00 1.00 H new ATOM 265 N PRO A 20 1.810 5.923 -6.663 1.00 1.00 N ATOM 266 CA PRO A 20 0.407 6.299 -6.426 1.00 1.00 C ATOM 267 C PRO A 20 -0.547 5.107 -6.368 1.00 1.00 C ATOM 268 O PRO A 20 -1.674 5.235 -5.891 1.00 1.00 O ATOM 269 CB PRO A 20 0.067 7.192 -7.626 1.00 1.00 C ATOM 270 CG PRO A 20 1.057 6.822 -8.674 1.00 1.00 C ATOM 271 CD PRO A 20 2.314 6.456 -7.941 1.00 1.00 C ATOM 0 HA PRO A 20 0.292 6.784 -5.457 1.00 1.00 H new ATOM 0 HB2 PRO A 20 -0.953 7.021 -7.969 1.00 1.00 H new ATOM 0 HB3 PRO A 20 0.143 8.248 -7.366 1.00 1.00 H new ATOM 0 HG2 PRO A 20 0.697 5.986 -9.274 1.00 1.00 H new ATOM 0 HG3 PRO A 20 1.231 7.653 -9.358 1.00 1.00 H new ATOM 0 HD2 PRO A 20 2.897 5.714 -8.486 1.00 1.00 H new ATOM 0 HD3 PRO A 20 2.960 7.321 -7.791 1.00 1.00 H new ATOM 279 N TYR A 21 -0.106 3.956 -6.861 1.00 1.00 N ATOM 280 CA TYR A 21 -0.928 2.767 -6.868 1.00 1.00 C ATOM 281 C TYR A 21 -1.137 2.230 -5.454 1.00 1.00 C ATOM 282 O TYR A 21 -0.409 2.588 -4.528 1.00 1.00 O ATOM 283 CB TYR A 21 -0.277 1.700 -7.744 1.00 1.00 C ATOM 284 CG TYR A 21 0.706 2.231 -8.768 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.364 3.286 -9.605 1.00 1.00 C ATOM 286 CD2 TYR A 21 1.972 1.674 -8.898 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.258 3.771 -10.541 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.870 2.155 -9.832 1.00 1.00 C ATOM 289 CZ TYR A 21 2.508 3.203 -10.651 1.00 1.00 C ATOM 290 OH TYR A 21 3.400 3.683 -11.583 1.00 1.00 O ATOM 0 H TYR A 21 0.823 3.828 -7.262 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.905 3.027 -7.275 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.239 0.987 -7.101 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -1.061 1.150 -8.265 1.00 1.00 H new ATOM 0 HD1 TYR A 21 -0.615 3.734 -9.523 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.259 0.852 -8.259 1.00 1.00 H new ATOM 0 HE1 TYR A 21 0.977 4.592 -11.184 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.851 1.712 -9.920 1.00 1.00 H new ATOM 0 HH TYR A 21 4.235 3.173 -11.529 1.00 1.00 H new ATOM 300 N GLY A 22 -2.137 1.366 -5.298 1.00 1.00 N ATOM 301 CA GLY A 22 -2.426 0.787 -3.996 1.00 1.00 C ATOM 302 C GLY A 22 -3.410 -0.364 -4.072 1.00 1.00 C ATOM 303 O GLY A 22 -4.267 -0.395 -4.954 1.00 1.00 O ATOM 0 H GLY A 22 -2.753 1.056 -6.050 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.498 0.437 -3.545 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.827 1.560 -3.340 1.00 1.00 H new ATOM 307 N LYS A 23 -3.299 -1.312 -3.139 1.00 1.00 N ATOM 308 CA LYS A 23 -4.201 -2.455 -3.111 1.00 1.00 C ATOM 309 C LYS A 23 -5.305 -2.237 -2.082 1.00 1.00 C ATOM 310 O LYS A 23 -6.003 -3.173 -1.694 1.00 1.00 O ATOM 311 CB LYS A 23 -3.428 -3.737 -2.789 1.00 1.00 C ATOM 312 CG LYS A 23 -3.907 -4.947 -3.574 1.00 1.00 C ATOM 313 CD LYS A 23 -3.800 -6.222 -2.752 1.00 1.00 C ATOM 314 CE LYS A 23 -2.356 -6.680 -2.621 1.00 1.00 C ATOM 315 NZ LYS A 23 -2.138 -7.480 -1.384 1.00 1.00 N ATOM 0 H LYS A 23 -2.597 -1.307 -2.399 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.656 -2.558 -4.096 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.370 -3.575 -2.995 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.516 -3.947 -1.723 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -4.942 -4.796 -3.881 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.316 -5.049 -4.484 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.221 -6.054 -1.761 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.392 -7.009 -3.220 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.084 -7.276 -3.492 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.699 -5.811 -2.612 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.142 -7.773 -1.331 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.373 -6.903 -0.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.746 -8.323 -1.404 1.00 1.00 H new ATOM 329 N CYS A 24 -5.450 -0.990 -1.643 1.00 1.00 N ATOM 330 CA CYS A 24 -6.458 -0.633 -0.656 1.00 1.00 C ATOM 331 C CYS A 24 -7.860 -0.970 -1.159 1.00 1.00 C ATOM 332 O CYS A 24 -8.313 -0.447 -2.178 1.00 1.00 O ATOM 333 CB CYS A 24 -6.337 0.860 -0.311 1.00 1.00 C ATOM 334 SG CYS A 24 -7.921 1.712 0.015 1.00 1.00 S ATOM 0 H CYS A 24 -4.877 -0.207 -1.959 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.289 -1.217 0.249 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.699 0.963 0.567 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -5.832 1.367 -1.133 1.00 1.00 H new ATOM 339 N MET A 25 -8.540 -1.838 -0.423 1.00 1.00 N ATOM 340 CA MET A 25 -9.897 -2.249 -0.761 1.00 1.00 C ATOM 341 C MET A 25 -10.799 -2.050 0.439 1.00 1.00 C ATOM 342 O MET A 25 -10.369 -2.189 1.592 1.00 1.00 O ATOM 343 CB MET A 25 -9.922 -3.713 -1.204 1.00 1.00 C ATOM 344 CG MET A 25 -11.042 -4.035 -2.179 1.00 1.00 C ATOM 345 SD MET A 25 -11.738 -5.678 -1.921 1.00 1.00 S ATOM 346 CE MET A 25 -10.360 -6.711 -2.413 1.00 1.00 C ATOM 0 H MET A 25 -8.170 -2.275 0.421 1.00 1.00 H new ATOM 0 HA MET A 25 -10.256 -1.637 -1.588 1.00 1.00 H new ATOM 0 HB2 MET A 25 -8.967 -3.960 -1.667 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.024 -4.348 -0.324 1.00 1.00 H new ATOM 0 HG2 MET A 25 -11.832 -3.290 -2.078 1.00 1.00 H new ATOM 0 HG3 MET A 25 -10.663 -3.961 -3.198 1.00 1.00 H new ATOM 0 HE1 MET A 25 -10.636 -7.760 -2.309 1.00 1.00 H new ATOM 0 HE2 MET A 25 -10.104 -6.505 -3.452 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.500 -6.498 -1.778 1.00 1.00 H new ATOM 356 N ASN A 26 -12.048 -1.694 0.195 1.00 1.00 N ATOM 357 CA ASN A 26 -12.938 -1.469 1.315 1.00 1.00 C ATOM 358 C ASN A 26 -12.341 -0.426 2.204 1.00 1.00 C ATOM 359 O ASN A 26 -11.340 0.215 1.882 1.00 1.00 O ATOM 360 CB ASN A 26 -13.134 -2.778 2.095 1.00 1.00 C ATOM 361 CG ASN A 26 -13.386 -3.964 1.183 1.00 1.00 C ATOM 362 OD1 ASN A 26 -13.994 -3.828 0.122 1.00 1.00 O ATOM 363 ND2 ASN A 26 -12.920 -5.137 1.597 1.00 1.00 N ATOM 0 H ASN A 26 -12.455 -1.559 -0.730 1.00 1.00 H new ATOM 0 HA ASN A 26 -13.909 -1.130 0.955 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -12.250 -2.972 2.702 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.973 -2.666 2.781 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.061 -5.971 1.028 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -12.421 -5.203 2.484 1.00 1.00 H new ATOM 370 N ARG A 27 -12.945 -0.307 3.331 1.00 1.00 N ATOM 371 CA ARG A 27 -12.491 0.618 4.351 1.00 1.00 C ATOM 372 C ARG A 27 -11.184 0.114 4.931 1.00 1.00 C ATOM 373 O ARG A 27 -10.677 0.621 5.932 1.00 1.00 O ATOM 374 CB ARG A 27 -13.544 0.802 5.445 1.00 1.00 C ATOM 375 CG ARG A 27 -13.877 2.259 5.726 1.00 1.00 C ATOM 376 CD ARG A 27 -13.630 2.619 7.182 1.00 1.00 C ATOM 377 NE ARG A 27 -14.681 2.105 8.058 1.00 1.00 N ATOM 378 CZ ARG A 27 -15.927 2.574 8.077 1.00 1.00 C ATOM 379 NH1 ARG A 27 -16.282 3.566 7.270 1.00 1.00 N ATOM 380 NH2 ARG A 27 -16.819 2.050 8.905 1.00 1.00 N ATOM 0 H ARG A 27 -13.773 -0.843 3.590 1.00 1.00 H new ATOM 0 HA ARG A 27 -12.330 1.596 3.897 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -14.455 0.279 5.154 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.188 0.335 6.363 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.273 2.901 5.084 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.921 2.449 5.476 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -12.667 2.217 7.497 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.572 3.703 7.283 1.00 1.00 H new ATOM 0 HE ARG A 27 -14.446 1.342 8.692 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.599 3.973 6.631 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -17.238 3.921 7.289 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -16.551 1.288 9.527 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -17.774 2.409 8.920 1.00 1.00 H new ATOM 394 N LYS A 28 -10.651 -0.892 4.261 1.00 1.00 N ATOM 395 CA LYS A 28 -9.386 -1.510 4.649 1.00 1.00 C ATOM 396 C LYS A 28 -8.290 -1.194 3.629 1.00 1.00 C ATOM 397 O LYS A 28 -8.247 -1.777 2.545 1.00 1.00 O ATOM 398 CB LYS A 28 -9.555 -3.025 4.781 1.00 1.00 C ATOM 399 CG LYS A 28 -8.779 -3.624 5.943 1.00 1.00 C ATOM 400 CD LYS A 28 -7.324 -3.864 5.578 1.00 1.00 C ATOM 401 CE LYS A 28 -6.485 -4.174 6.806 1.00 1.00 C ATOM 402 NZ LYS A 28 -5.026 -4.139 6.505 1.00 1.00 N ATOM 0 H LYS A 28 -11.079 -1.307 3.433 1.00 1.00 H new ATOM 0 HA LYS A 28 -9.089 -1.099 5.614 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.613 -3.255 4.905 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -9.231 -3.501 3.855 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -8.834 -2.955 6.802 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -9.240 -4.565 6.243 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -7.257 -4.692 4.872 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -6.924 -2.983 5.076 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -6.711 -3.453 7.592 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -6.753 -5.158 7.190 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -4.503 -3.849 7.356 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -4.710 -5.085 6.210 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -4.846 -3.459 5.739 1.00 1.00 H new ATOM 416 N CYS A 29 -7.408 -0.262 3.980 1.00 1.00 N ATOM 417 CA CYS A 29 -6.324 0.139 3.100 1.00 1.00 C ATOM 418 C CYS A 29 -5.292 -0.973 2.953 1.00 1.00 C ATOM 419 O CYS A 29 -5.269 -1.925 3.733 1.00 1.00 O ATOM 420 CB CYS A 29 -5.690 1.426 3.643 1.00 1.00 C ATOM 421 SG CYS A 29 -3.872 1.559 3.508 1.00 1.00 S ATOM 0 H CYS A 29 -7.427 0.230 4.874 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.721 0.331 2.103 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -6.134 2.272 3.119 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -5.962 1.523 4.694 1.00 1.00 H new ATOM 426 N LYS A 30 -4.441 -0.838 1.942 1.00 1.00 N ATOM 427 CA LYS A 30 -3.399 -1.823 1.675 1.00 1.00 C ATOM 428 C LYS A 30 -2.674 -1.518 0.370 1.00 1.00 C ATOM 429 O LYS A 30 -3.026 -2.038 -0.685 1.00 1.00 O ATOM 430 CB LYS A 30 -3.991 -3.236 1.627 1.00 1.00 C ATOM 431 CG LYS A 30 -3.725 -4.048 2.884 1.00 1.00 C ATOM 432 CD LYS A 30 -4.899 -4.954 3.221 1.00 1.00 C ATOM 433 CE LYS A 30 -4.430 -6.298 3.752 1.00 1.00 C ATOM 434 NZ LYS A 30 -3.715 -7.088 2.712 1.00 1.00 N ATOM 0 H LYS A 30 -4.453 -0.053 1.291 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.677 -1.769 2.490 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.067 -3.165 1.471 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.578 -3.765 0.768 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.827 -4.650 2.746 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.532 -3.375 3.719 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.533 -4.469 3.964 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -5.510 -5.106 2.331 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.771 -6.141 4.606 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -5.288 -6.865 4.112 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.798 -8.102 2.928 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.136 -6.897 1.780 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -2.711 -6.817 2.700 1.00 1.00 H new ATOM 448 N CYS A 31 -1.655 -0.672 0.469 1.00 1.00 N ATOM 449 CA CYS A 31 -0.828 -0.268 -0.677 1.00 1.00 C ATOM 450 C CYS A 31 -0.595 -1.402 -1.659 1.00 1.00 C ATOM 451 O CYS A 31 -0.891 -2.562 -1.396 1.00 1.00 O ATOM 452 CB CYS A 31 0.515 0.274 -0.179 1.00 1.00 C ATOM 453 SG CYS A 31 1.696 -1.007 0.365 1.00 1.00 S ATOM 0 H CYS A 31 -1.372 -0.241 1.349 1.00 1.00 H new ATOM 0 HA CYS A 31 -1.373 0.510 -1.211 1.00 1.00 H new ATOM 0 HB2 CYS A 31 0.974 0.858 -0.976 1.00 1.00 H new ATOM 0 HB3 CYS A 31 0.331 0.956 0.651 1.00 1.00 H new ATOM 458 N ASN A 32 -0.095 -1.025 -2.815 1.00 1.00 N ATOM 459 CA ASN A 32 0.175 -1.958 -3.890 1.00 1.00 C ATOM 460 C ASN A 32 1.588 -2.516 -3.806 1.00 1.00 C ATOM 461 O ASN A 32 2.370 -2.147 -2.929 1.00 1.00 O ATOM 462 CB ASN A 32 -0.005 -1.241 -5.209 1.00 1.00 C ATOM 463 CG ASN A 32 -0.439 -2.160 -6.333 1.00 1.00 C ATOM 464 OD1 ASN A 32 -1.469 -2.829 -6.241 1.00 1.00 O ATOM 465 ND2 ASN A 32 0.346 -2.198 -7.404 1.00 1.00 N ATOM 0 H ASN A 32 0.138 -0.057 -3.038 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.519 -2.794 -3.806 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.746 -0.451 -5.088 1.00 1.00 H new ATOM 0 HB3 ASN A 32 0.933 -0.759 -5.484 1.00 1.00 H new ATOM 0 HD21 ASN A 32 0.104 -2.798 -8.192 1.00 1.00 H new ATOM 0 HD22 ASN A 32 1.190 -1.627 -7.438 1.00 1.00 H new ATOM 472 N ARG A 33 1.906 -3.393 -4.745 1.00 1.00 N ATOM 473 CA ARG A 33 3.226 -4.003 -4.818 1.00 1.00 C ATOM 474 C ARG A 33 3.997 -3.425 -5.996 1.00 1.00 C ATOM 475 O ARG A 33 3.909 -3.923 -7.118 1.00 1.00 O ATOM 476 CB ARG A 33 3.111 -5.523 -4.954 1.00 1.00 C ATOM 477 CG ARG A 33 4.198 -6.284 -4.213 1.00 1.00 C ATOM 478 CD ARG A 33 5.562 -6.064 -4.845 1.00 1.00 C ATOM 479 NE ARG A 33 5.716 -6.812 -6.091 1.00 1.00 N ATOM 480 CZ ARG A 33 5.931 -8.124 -6.146 1.00 1.00 C ATOM 481 NH1 ARG A 33 6.018 -8.837 -5.029 1.00 1.00 N ATOM 482 NH2 ARG A 33 6.059 -8.726 -7.321 1.00 1.00 N ATOM 0 H ARG A 33 1.262 -3.701 -5.474 1.00 1.00 H new ATOM 0 HA ARG A 33 3.765 -3.783 -3.896 1.00 1.00 H new ATOM 0 HB2 ARG A 33 2.138 -5.840 -4.580 1.00 1.00 H new ATOM 0 HB3 ARG A 33 3.149 -5.789 -6.010 1.00 1.00 H new ATOM 0 HG2 ARG A 33 4.223 -5.963 -3.172 1.00 1.00 H new ATOM 0 HG3 ARG A 33 3.963 -7.348 -4.213 1.00 1.00 H new ATOM 0 HD2 ARG A 33 5.704 -5.001 -5.041 1.00 1.00 H new ATOM 0 HD3 ARG A 33 6.340 -6.365 -4.143 1.00 1.00 H new ATOM 0 HE ARG A 33 5.655 -6.298 -6.970 1.00 1.00 H new ATOM 0 HH11 ARG A 33 5.920 -8.379 -4.123 1.00 1.00 H new ATOM 0 HH12 ARG A 33 6.183 -9.842 -5.077 1.00 1.00 H new ATOM 0 HH21 ARG A 33 5.993 -8.183 -8.182 1.00 1.00 H new ATOM 0 HH22 ARG A 33 6.224 -9.732 -7.364 1.00 1.00 H new ATOM 496 N CYS A 34 4.737 -2.358 -5.729 1.00 1.00 N ATOM 497 CA CYS A 34 5.511 -1.685 -6.751 1.00 1.00 C ATOM 498 C CYS A 34 6.795 -2.444 -7.072 1.00 1.00 C ATOM 499 O CYS A 34 6.917 -2.944 -8.209 1.00 1.00 O ATOM 500 CB CYS A 34 5.825 -0.282 -6.280 1.00 1.00 C ATOM 501 SG CYS A 34 5.353 1.035 -7.446 1.00 1.00 S ATOM 502 OXT CYS A 34 7.666 -2.532 -6.182 1.00 1.00 O ATOM 0 H CYS A 34 4.815 -1.940 -4.802 1.00 1.00 H new ATOM 0 HA CYS A 34 4.925 -1.645 -7.669 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.316 -0.109 -5.332 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.895 -0.210 -6.085 1.00 1.00 H new