USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 214 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 5 TYR OH : rot -37:sc= 1.98 USER MOD Set 1.2: A 12 LYS NZ :NH3+ -148:sc= 1.21 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -120:sc= 0.0112 (180deg=-0.3) USER MOD Single : A 10 HIS : no HD1:sc= -0.0337 X(o=-0.034,f=-0.35) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 3.699 8.302 1.881 1.00 0.00 N ATOM 30 CA LEU A 3 4.466 7.312 2.611 1.00 0.00 C ATOM 31 C LEU A 3 3.990 5.926 2.206 1.00 0.00 C ATOM 32 O LEU A 3 2.809 5.609 2.332 1.00 0.00 O ATOM 33 CB LEU A 3 4.313 7.509 4.122 1.00 0.00 C ATOM 34 CG LEU A 3 4.849 8.835 4.666 1.00 0.00 C ATOM 35 CD1 LEU A 3 4.586 8.944 6.159 1.00 0.00 C ATOM 36 CD2 LEU A 3 6.339 8.968 4.377 1.00 0.00 C ATOM 0 HA LEU A 3 5.523 7.424 2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.256 7.431 4.377 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.825 6.693 4.632 1.00 0.00 H new ATOM 0 HG LEU A 3 4.326 9.649 4.163 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.974 9.893 6.528 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.513 8.894 6.344 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.082 8.123 6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.703 9.917 4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.877 8.148 4.853 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.505 8.935 3.300 1.00 0.00 H new ATOM 48 N CYS A 4 4.903 5.116 1.699 1.00 0.00 N ATOM 49 CA CYS A 4 4.566 3.770 1.263 1.00 0.00 C ATOM 50 C CYS A 4 4.376 2.844 2.459 1.00 0.00 C ATOM 51 O CYS A 4 5.096 2.945 3.452 1.00 0.00 O ATOM 52 CB CYS A 4 5.653 3.222 0.340 1.00 0.00 C ATOM 53 SG CYS A 4 5.896 4.178 -1.195 1.00 0.00 S ATOM 0 H CYS A 4 5.884 5.366 1.579 1.00 0.00 H new ATOM 0 HA CYS A 4 3.627 3.817 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.595 3.192 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.404 2.194 0.077 1.00 0.00 H new ATOM 58 N TYR A 5 3.406 1.948 2.359 1.00 0.00 N ATOM 59 CA TYR A 5 3.116 1.008 3.432 1.00 0.00 C ATOM 60 C TYR A 5 2.566 -0.286 2.854 1.00 0.00 C ATOM 61 O TYR A 5 2.100 -0.312 1.718 1.00 0.00 O ATOM 62 CB TYR A 5 2.121 1.621 4.430 1.00 0.00 C ATOM 63 CG TYR A 5 0.801 2.048 3.817 1.00 0.00 C ATOM 64 CD1 TYR A 5 -0.175 1.114 3.488 1.00 0.00 C ATOM 65 CD2 TYR A 5 0.528 3.390 3.576 1.00 0.00 C ATOM 66 CE1 TYR A 5 -1.378 1.502 2.935 1.00 0.00 C ATOM 67 CE2 TYR A 5 -0.675 3.786 3.024 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.623 2.838 2.705 1.00 0.00 C ATOM 69 OH TYR A 5 -2.822 3.225 2.153 1.00 0.00 O ATOM 0 H TYR A 5 2.803 1.852 1.542 1.00 0.00 H new ATOM 0 HA TYR A 5 4.040 0.787 3.966 1.00 0.00 H new ATOM 0 HB2 TYR A 5 1.923 0.896 5.219 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.585 2.487 4.902 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.012 0.066 3.669 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.269 4.135 3.825 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.124 0.762 2.684 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.871 4.833 2.844 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.103 2.565 1.486 1.00 0.00 H new ATOM 79 N CYS A 6 2.632 -1.357 3.624 1.00 0.00 N ATOM 80 CA CYS A 6 2.139 -2.644 3.163 1.00 0.00 C ATOM 81 C CYS A 6 0.622 -2.730 3.288 1.00 0.00 C ATOM 82 O CYS A 6 0.082 -2.838 4.390 1.00 0.00 O ATOM 83 CB CYS A 6 2.797 -3.778 3.947 1.00 0.00 C ATOM 84 SG CYS A 6 4.586 -3.942 3.642 1.00 0.00 S ATOM 0 H CYS A 6 3.020 -1.363 4.567 1.00 0.00 H new ATOM 0 HA CYS A 6 2.399 -2.744 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.633 -3.614 5.012 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.307 -4.717 3.690 1.00 0.00 H new ATOM 89 N GLY A 7 -0.048 -2.702 2.147 1.00 0.00 N ATOM 90 CA GLY A 7 -1.487 -2.804 2.115 1.00 0.00 C ATOM 91 C GLY A 7 -1.935 -4.235 2.307 1.00 0.00 C ATOM 92 O GLY A 7 -1.303 -5.166 1.793 1.00 0.00 O ATOM 0 H GLY A 7 0.390 -2.609 1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.917 -2.177 2.896 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.860 -2.427 1.163 1.00 0.00 H new ATOM 96 N LYS A 8 -3.010 -4.417 3.054 1.00 0.00 N ATOM 97 CA LYS A 8 -3.532 -5.743 3.324 1.00 0.00 C ATOM 98 C LYS A 8 -4.550 -6.142 2.264 1.00 0.00 C ATOM 99 O LYS A 8 -5.612 -5.526 2.143 1.00 0.00 O ATOM 100 CB LYS A 8 -4.171 -5.779 4.714 1.00 0.00 C ATOM 101 CG LYS A 8 -4.550 -7.174 5.184 1.00 0.00 C ATOM 102 CD LYS A 8 -5.215 -7.134 6.550 1.00 0.00 C ATOM 103 CE LYS A 8 -5.480 -8.532 7.085 1.00 0.00 C ATOM 104 NZ LYS A 8 -4.216 -9.285 7.319 1.00 0.00 N ATOM 0 H LYS A 8 -3.539 -3.659 3.485 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.708 -6.456 3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.479 -5.340 5.432 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.064 -5.153 4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.225 -7.633 4.462 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.659 -7.800 5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.579 -6.591 7.249 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.155 -6.586 6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.040 -8.464 8.018 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.103 -9.079 6.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.211 -10.145 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.404 -8.688 7.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.150 -9.549 8.323 1.00 0.00 H new ATOM 118 N GLY A 9 -4.226 -7.175 1.503 1.00 0.00 N ATOM 119 CA GLY A 9 -5.118 -7.653 0.466 1.00 0.00 C ATOM 120 C GLY A 9 -5.110 -6.791 -0.784 1.00 0.00 C ATOM 121 O GLY A 9 -5.091 -7.314 -1.896 1.00 0.00 O ATOM 0 H GLY A 9 -3.353 -7.696 1.586 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.837 -8.671 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.133 -7.696 0.862 1.00 0.00 H new ATOM 125 N HIS A 10 -5.134 -5.471 -0.609 1.00 0.00 N ATOM 126 CA HIS A 10 -5.142 -4.545 -1.739 1.00 0.00 C ATOM 127 C HIS A 10 -5.009 -3.107 -1.259 1.00 0.00 C ATOM 128 O HIS A 10 -5.379 -2.789 -0.130 1.00 0.00 O ATOM 129 CB HIS A 10 -6.437 -4.690 -2.558 1.00 0.00 C ATOM 130 CG HIS A 10 -7.678 -4.253 -1.832 1.00 0.00 C ATOM 131 ND1 HIS A 10 -8.114 -4.836 -0.659 1.00 0.00 N ATOM 132 CD2 HIS A 10 -8.573 -3.277 -2.117 1.00 0.00 C ATOM 133 CE1 HIS A 10 -9.221 -4.239 -0.257 1.00 0.00 C ATOM 134 NE2 HIS A 10 -9.521 -3.288 -1.123 1.00 0.00 N ATOM 0 H HIS A 10 -5.148 -5.019 0.305 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.290 -4.792 -2.373 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.341 -4.107 -3.474 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.551 -5.733 -2.854 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.546 -2.613 -2.968 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -9.786 -4.486 0.630 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -10.325 -2.664 -1.063 1.00 0.00 H new ATOM 143 N CYS A 11 -4.504 -2.247 -2.131 1.00 0.00 N ATOM 144 CA CYS A 11 -4.344 -0.835 -1.814 1.00 0.00 C ATOM 145 C CYS A 11 -5.697 -0.134 -1.935 1.00 0.00 C ATOM 146 O CYS A 11 -6.635 -0.684 -2.526 1.00 0.00 O ATOM 147 CB CYS A 11 -3.335 -0.187 -2.766 1.00 0.00 C ATOM 148 SG CYS A 11 -1.794 -1.134 -3.000 1.00 0.00 S ATOM 0 H CYS A 11 -4.196 -2.504 -3.069 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.971 -0.737 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.810 -0.046 -3.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.083 0.804 -2.388 1.00 0.00 H new ATOM 153 N LYS A 12 -5.810 1.064 -1.380 1.00 0.00 N ATOM 154 CA LYS A 12 -7.060 1.809 -1.440 1.00 0.00 C ATOM 155 C LYS A 12 -7.219 2.472 -2.806 1.00 0.00 C ATOM 156 O LYS A 12 -6.225 2.806 -3.465 1.00 0.00 O ATOM 157 CB LYS A 12 -7.137 2.856 -0.315 1.00 0.00 C ATOM 158 CG LYS A 12 -6.510 4.205 -0.653 1.00 0.00 C ATOM 159 CD LYS A 12 -5.443 4.604 0.354 1.00 0.00 C ATOM 160 CE LYS A 12 -5.968 4.587 1.781 1.00 0.00 C ATOM 161 NZ LYS A 12 -4.875 4.790 2.769 1.00 0.00 N ATOM 0 H LYS A 12 -5.055 1.540 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.881 1.106 -1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.184 3.013 -0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.645 2.454 0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.070 4.161 -1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.287 4.969 -0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.595 3.924 0.272 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.075 5.602 0.115 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.719 5.368 1.902 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.463 3.636 1.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.095 4.269 3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.979 4.440 2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.785 5.804 2.984 1.00 0.00 H new ATOM 175 N ARG A 13 -8.474 2.645 -3.224 1.00 0.00 N ATOM 176 CA ARG A 13 -8.803 3.259 -4.511 1.00 0.00 C ATOM 177 C ARG A 13 -8.364 4.724 -4.546 1.00 0.00 C ATOM 178 O ARG A 13 -9.180 5.637 -4.439 1.00 0.00 O ATOM 179 CB ARG A 13 -10.310 3.143 -4.777 1.00 0.00 C ATOM 180 CG ARG A 13 -10.736 3.617 -6.161 1.00 0.00 C ATOM 181 CD ARG A 13 -10.136 2.756 -7.262 1.00 0.00 C ATOM 182 NE ARG A 13 -10.557 3.198 -8.594 1.00 0.00 N ATOM 183 CZ ARG A 13 -10.200 2.597 -9.731 1.00 0.00 C ATOM 184 NH1 ARG A 13 -9.418 1.520 -9.701 1.00 0.00 N ATOM 185 NH2 ARG A 13 -10.626 3.072 -10.897 1.00 0.00 N ATOM 0 H ARG A 13 -9.290 2.364 -2.680 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.263 2.728 -5.295 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.611 2.103 -4.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.846 3.722 -4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.823 3.595 -6.234 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.428 4.653 -6.301 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.048 2.789 -7.196 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.433 1.718 -7.113 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.161 4.017 -8.656 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -9.090 1.152 -8.808 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -9.147 1.062 -10.571 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -11.226 3.896 -10.923 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.353 2.612 -11.766 1.00 0.00 H new ATOM 199 N GLY A 14 -7.068 4.925 -4.675 1.00 0.00 N ATOM 200 CA GLY A 14 -6.508 6.252 -4.706 1.00 0.00 C ATOM 201 C GLY A 14 -4.998 6.205 -4.748 1.00 0.00 C ATOM 202 O GLY A 14 -4.353 7.092 -5.309 1.00 0.00 O ATOM 0 H GLY A 14 -6.381 4.176 -4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.883 6.788 -5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.833 6.808 -3.827 1.00 0.00 H new ATOM 206 N GLU A 15 -4.424 5.163 -4.157 1.00 0.00 N ATOM 207 CA GLU A 15 -2.976 5.011 -4.141 1.00 0.00 C ATOM 208 C GLU A 15 -2.508 4.093 -5.269 1.00 0.00 C ATOM 209 O GLU A 15 -3.296 3.703 -6.133 1.00 0.00 O ATOM 210 CB GLU A 15 -2.511 4.499 -2.778 1.00 0.00 C ATOM 211 CG GLU A 15 -3.068 3.151 -2.388 1.00 0.00 C ATOM 212 CD GLU A 15 -2.763 2.816 -0.946 1.00 0.00 C ATOM 213 OE1 GLU A 15 -1.627 3.063 -0.507 1.00 0.00 O ATOM 214 OE2 GLU A 15 -3.661 2.305 -0.247 1.00 0.00 O ATOM 0 H GLU A 15 -4.936 4.417 -3.686 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.524 5.989 -4.309 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.423 4.441 -2.779 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.791 5.227 -2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.147 3.144 -2.543 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.648 2.382 -3.037 1.00 0.00 H new ATOM 221 N ARG A 16 -1.222 3.774 -5.276 1.00 0.00 N ATOM 222 CA ARG A 16 -0.651 2.925 -6.315 1.00 0.00 C ATOM 223 C ARG A 16 0.207 1.818 -5.704 1.00 0.00 C ATOM 224 O ARG A 16 0.909 2.040 -4.721 1.00 0.00 O ATOM 225 CB ARG A 16 0.201 3.763 -7.281 1.00 0.00 C ATOM 226 CG ARG A 16 1.521 4.228 -6.678 1.00 0.00 C ATOM 227 CD ARG A 16 2.373 5.013 -7.667 1.00 0.00 C ATOM 228 NE ARG A 16 1.918 6.399 -7.852 1.00 0.00 N ATOM 229 CZ ARG A 16 1.891 7.327 -6.881 1.00 0.00 C ATOM 230 NH1 ARG A 16 2.206 7.006 -5.631 1.00 0.00 N ATOM 231 NH2 ARG A 16 1.544 8.577 -7.168 1.00 0.00 N ATOM 0 H ARG A 16 -0.553 4.090 -4.574 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.474 2.467 -6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.406 3.175 -8.176 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.373 4.635 -7.597 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.319 4.849 -5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 16 2.082 3.361 -6.329 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.406 5.020 -7.321 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.363 4.503 -8.630 1.00 0.00 H new ATOM 0 HE ARG A 16 1.601 6.675 -8.781 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.471 6.048 -5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.183 7.717 -4.900 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.298 8.831 -8.125 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.523 9.282 -6.432 1.00 0.00 H new ATOM 245 N VAL A 17 0.155 0.639 -6.303 1.00 0.00 N ATOM 246 CA VAL A 17 0.943 -0.495 -5.837 1.00 0.00 C ATOM 247 C VAL A 17 2.391 -0.352 -6.314 1.00 0.00 C ATOM 248 O VAL A 17 2.639 0.134 -7.419 1.00 0.00 O ATOM 249 CB VAL A 17 0.346 -1.837 -6.330 1.00 0.00 C ATOM 250 CG1 VAL A 17 0.247 -1.868 -7.849 1.00 0.00 C ATOM 251 CG2 VAL A 17 1.161 -3.019 -5.823 1.00 0.00 C ATOM 0 H VAL A 17 -0.427 0.440 -7.117 1.00 0.00 H new ATOM 0 HA VAL A 17 0.920 -0.501 -4.747 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.661 -1.919 -5.922 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.175 -2.821 -8.167 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.395 -1.055 -8.188 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.241 -1.749 -8.281 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.719 -3.947 -6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.185 -2.938 -6.188 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.163 -3.019 -4.733 1.00 0.00 H new ATOM 261 N ARG A 18 3.343 -0.752 -5.481 1.00 0.00 N ATOM 262 CA ARG A 18 4.751 -0.646 -5.839 1.00 0.00 C ATOM 263 C ARG A 18 5.571 -1.743 -5.157 1.00 0.00 C ATOM 264 O ARG A 18 6.695 -1.515 -4.706 1.00 0.00 O ATOM 265 CB ARG A 18 5.284 0.744 -5.465 1.00 0.00 C ATOM 266 CG ARG A 18 6.614 1.091 -6.121 1.00 0.00 C ATOM 267 CD ARG A 18 7.019 2.531 -5.840 1.00 0.00 C ATOM 268 NE ARG A 18 7.250 2.786 -4.414 1.00 0.00 N ATOM 269 CZ ARG A 18 8.308 2.343 -3.728 1.00 0.00 C ATOM 270 NH1 ARG A 18 9.245 1.614 -4.329 1.00 0.00 N ATOM 271 NH2 ARG A 18 8.424 2.634 -2.438 1.00 0.00 N ATOM 0 H ARG A 18 3.168 -1.150 -4.559 1.00 0.00 H new ATOM 0 HA ARG A 18 4.847 -0.779 -6.917 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.545 1.494 -5.746 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.398 0.799 -4.382 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.388 0.417 -5.754 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.541 0.937 -7.198 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.926 2.765 -6.398 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.240 3.201 -6.203 1.00 0.00 H new ATOM 0 HE ARG A 18 6.556 3.339 -3.912 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.159 1.390 -5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.049 1.280 -3.798 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.708 3.193 -1.975 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.229 2.298 -1.910 1.00 0.00 H new ATOM 285 N GLY A 19 5.004 -2.941 -5.091 1.00 0.00 N ATOM 286 CA GLY A 19 5.701 -4.054 -4.478 1.00 0.00 C ATOM 287 C GLY A 19 4.759 -5.035 -3.813 1.00 0.00 C ATOM 288 O GLY A 19 3.544 -4.945 -3.978 1.00 0.00 O ATOM 0 H GLY A 19 4.075 -3.161 -5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.285 -4.574 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.406 -3.674 -3.738 1.00 0.00 H new ATOM 292 N THR A 20 5.320 -5.960 -3.049 1.00 0.00 N ATOM 293 CA THR A 20 4.543 -6.966 -2.339 1.00 0.00 C ATOM 294 C THR A 20 5.153 -7.222 -0.967 1.00 0.00 C ATOM 295 O THR A 20 6.373 -7.185 -0.816 1.00 0.00 O ATOM 296 CB THR A 20 4.490 -8.292 -3.126 1.00 0.00 C ATOM 297 OG1 THR A 20 5.785 -8.588 -3.666 1.00 0.00 O ATOM 298 CG2 THR A 20 3.465 -8.227 -4.249 1.00 0.00 C ATOM 0 H THR A 20 6.327 -6.035 -2.903 1.00 0.00 H new ATOM 0 HA THR A 20 3.527 -6.586 -2.230 1.00 0.00 H new ATOM 0 HB THR A 20 4.190 -9.083 -2.439 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.747 -9.432 -4.163 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.452 -9.176 -4.785 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.478 -8.033 -3.830 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.731 -7.425 -4.938 1.00 0.00 H new ATOM 306 N CYS A 21 4.314 -7.473 0.028 1.00 0.00 N ATOM 307 CA CYS A 21 4.801 -7.721 1.381 1.00 0.00 C ATOM 308 C CYS A 21 4.404 -9.113 1.863 1.00 0.00 C ATOM 309 O CYS A 21 4.088 -9.310 3.035 1.00 0.00 O ATOM 310 CB CYS A 21 4.262 -6.662 2.344 1.00 0.00 C ATOM 311 SG CYS A 21 4.674 -4.947 1.880 1.00 0.00 S ATOM 0 H CYS A 21 3.300 -7.511 -0.073 1.00 0.00 H new ATOM 0 HA CYS A 21 5.889 -7.663 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.178 -6.760 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.655 -6.861 3.341 1.00 0.00 H new ATOM 316 N GLY A 22 4.433 -10.078 0.957 1.00 0.00 N ATOM 317 CA GLY A 22 4.085 -11.437 1.318 1.00 0.00 C ATOM 318 C GLY A 22 2.693 -11.834 0.869 1.00 0.00 C ATOM 319 O GLY A 22 2.020 -11.091 0.147 1.00 0.00 O ATOM 0 H GLY A 22 4.691 -9.945 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.811 -12.121 0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.157 -11.549 2.400 1.00 0.00 H new ATOM 323 N ILE A 23 2.268 -13.019 1.290 1.00 0.00 N ATOM 324 CA ILE A 23 0.959 -13.540 0.926 1.00 0.00 C ATOM 325 C ILE A 23 -0.168 -12.644 1.429 1.00 0.00 C ATOM 326 O ILE A 23 -0.326 -12.434 2.634 1.00 0.00 O ATOM 327 CB ILE A 23 0.752 -14.980 1.451 1.00 0.00 C ATOM 328 CG1 ILE A 23 1.089 -15.072 2.946 1.00 0.00 C ATOM 329 CG2 ILE A 23 1.598 -15.958 0.647 1.00 0.00 C ATOM 330 CD1 ILE A 23 0.801 -16.430 3.553 1.00 0.00 C ATOM 0 H ILE A 23 2.815 -13.639 1.887 1.00 0.00 H new ATOM 0 HA ILE A 23 0.927 -13.557 -0.163 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.298 -15.244 1.328 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.144 -14.837 3.087 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.520 -14.315 3.485 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.444 -16.969 1.025 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.306 -15.915 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.651 -15.691 0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 23 1.064 -16.419 4.611 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.259 -16.659 3.445 1.00 0.00 H new ATOM 0 HD13 ILE A 23 1.391 -17.190 3.041 1.00 0.00 H new ATOM 342 N ARG A 24 -0.948 -12.132 0.479 1.00 0.00 N ATOM 343 CA ARG A 24 -2.084 -11.253 0.759 1.00 0.00 C ATOM 344 C ARG A 24 -1.628 -9.880 1.248 1.00 0.00 C ATOM 345 O ARG A 24 -2.384 -9.168 1.912 1.00 0.00 O ATOM 346 CB ARG A 24 -3.031 -11.897 1.777 1.00 0.00 C ATOM 347 CG ARG A 24 -3.654 -13.194 1.288 1.00 0.00 C ATOM 348 CD ARG A 24 -4.218 -14.009 2.438 1.00 0.00 C ATOM 349 NE ARG A 24 -3.182 -14.373 3.408 1.00 0.00 N ATOM 350 CZ ARG A 24 -3.383 -15.183 4.449 1.00 0.00 C ATOM 351 NH1 ARG A 24 -4.580 -15.726 4.652 1.00 0.00 N ATOM 352 NH2 ARG A 24 -2.384 -15.453 5.283 1.00 0.00 N ATOM 0 H ARG A 24 -0.809 -12.316 -0.515 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.623 -11.109 -0.177 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -2.483 -12.091 2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.825 -11.191 2.021 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.448 -12.971 0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.905 -13.781 0.758 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.000 -13.438 2.939 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.684 -14.914 2.048 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.248 -13.983 3.279 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.347 -15.524 4.011 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.731 -16.345 5.449 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.464 -15.041 5.127 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.537 -16.072 6.079 1.00 0.00 H new ATOM 366 N PHE A 25 -0.406 -9.497 0.892 1.00 0.00 N ATOM 367 CA PHE A 25 0.127 -8.195 1.269 1.00 0.00 C ATOM 368 C PHE A 25 0.900 -7.604 0.104 1.00 0.00 C ATOM 369 O PHE A 25 1.606 -8.316 -0.612 1.00 0.00 O ATOM 370 CB PHE A 25 1.036 -8.273 2.497 1.00 0.00 C ATOM 371 CG PHE A 25 0.310 -8.440 3.804 1.00 0.00 C ATOM 372 CD1 PHE A 25 -0.170 -9.678 4.201 1.00 0.00 C ATOM 373 CD2 PHE A 25 0.110 -7.350 4.637 1.00 0.00 C ATOM 374 CE1 PHE A 25 -0.838 -9.825 5.402 1.00 0.00 C ATOM 375 CE2 PHE A 25 -0.557 -7.492 5.839 1.00 0.00 C ATOM 376 CZ PHE A 25 -1.030 -8.731 6.222 1.00 0.00 C ATOM 0 H PHE A 25 0.233 -10.071 0.342 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.719 -7.558 1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.725 -9.108 2.370 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.639 -7.366 2.545 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.020 -10.538 3.565 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.480 -6.379 4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.209 -10.795 5.699 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -0.708 -6.635 6.478 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.550 -8.844 7.162 1.00 0.00 H new ATOM 386 N LEU A 26 0.768 -6.307 -0.092 1.00 0.00 N ATOM 387 CA LEU A 26 1.452 -5.636 -1.188 1.00 0.00 C ATOM 388 C LEU A 26 1.881 -4.237 -0.775 1.00 0.00 C ATOM 389 O LEU A 26 1.272 -3.629 0.094 1.00 0.00 O ATOM 390 CB LEU A 26 0.568 -5.580 -2.447 1.00 0.00 C ATOM 391 CG LEU A 26 -0.714 -4.737 -2.353 1.00 0.00 C ATOM 392 CD1 LEU A 26 -1.316 -4.544 -3.735 1.00 0.00 C ATOM 393 CD2 LEU A 26 -1.738 -5.389 -1.438 1.00 0.00 C ATOM 0 H LEU A 26 0.196 -5.695 0.490 1.00 0.00 H new ATOM 0 HA LEU A 26 2.343 -6.216 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.170 -5.193 -3.269 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.286 -6.599 -2.711 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.445 -3.768 -1.933 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.224 -3.945 -3.656 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.598 -4.032 -4.376 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.558 -5.516 -4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.633 -4.768 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.998 -6.374 -1.827 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.318 -5.493 -0.438 1.00 0.00 H new ATOM 405 N TYR A 27 2.937 -3.740 -1.391 1.00 0.00 N ATOM 406 CA TYR A 27 3.448 -2.415 -1.077 1.00 0.00 C ATOM 407 C TYR A 27 2.593 -1.366 -1.775 1.00 0.00 C ATOM 408 O TYR A 27 2.400 -1.425 -2.989 1.00 0.00 O ATOM 409 CB TYR A 27 4.907 -2.310 -1.518 1.00 0.00 C ATOM 410 CG TYR A 27 5.746 -1.370 -0.685 1.00 0.00 C ATOM 411 CD1 TYR A 27 5.579 -1.289 0.693 1.00 0.00 C ATOM 412 CD2 TYR A 27 6.715 -0.574 -1.277 1.00 0.00 C ATOM 413 CE1 TYR A 27 6.357 -0.438 1.454 1.00 0.00 C ATOM 414 CE2 TYR A 27 7.497 0.277 -0.523 1.00 0.00 C ATOM 415 CZ TYR A 27 7.314 0.342 0.841 1.00 0.00 C ATOM 416 OH TYR A 27 8.090 1.193 1.592 1.00 0.00 O ATOM 0 H TYR A 27 3.460 -4.234 -2.114 1.00 0.00 H new ATOM 0 HA TYR A 27 3.401 -2.244 -0.002 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.356 -3.303 -1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.937 -1.980 -2.556 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.830 -1.900 1.175 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.860 -0.621 -2.346 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.216 -0.384 2.523 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.249 0.889 -1.000 1.00 0.00 H new ATOM 0 HH TYR A 27 8.715 1.669 1.006 1.00 0.00 H new ATOM 426 N CYS A 28 2.062 -0.428 -1.009 1.00 0.00 N ATOM 427 CA CYS A 28 1.202 0.606 -1.559 1.00 0.00 C ATOM 428 C CYS A 28 1.763 1.995 -1.273 1.00 0.00 C ATOM 429 O CYS A 28 2.317 2.245 -0.201 1.00 0.00 O ATOM 430 CB CYS A 28 -0.203 0.476 -0.969 1.00 0.00 C ATOM 431 SG CYS A 28 -0.951 -1.179 -1.154 1.00 0.00 S ATOM 0 H CYS A 28 2.212 -0.361 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 28 1.155 0.476 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.163 0.726 0.091 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.853 1.210 -1.445 1.00 0.00 H new ATOM 436 N CYS A 29 1.617 2.891 -2.238 1.00 0.00 N ATOM 437 CA CYS A 29 2.095 4.260 -2.108 1.00 0.00 C ATOM 438 C CYS A 29 1.025 5.230 -2.613 1.00 0.00 C ATOM 439 O CYS A 29 0.635 5.181 -3.781 1.00 0.00 O ATOM 440 CB CYS A 29 3.388 4.453 -2.907 1.00 0.00 C ATOM 441 SG CYS A 29 4.705 3.241 -2.549 1.00 0.00 S ATOM 0 H CYS A 29 1.165 2.691 -3.130 1.00 0.00 H new ATOM 0 HA CYS A 29 2.300 4.462 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.151 4.406 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.773 5.454 -2.710 1.00 0.00 H new ATOM 446 N PRO A 30 0.521 6.110 -1.733 1.00 0.00 N ATOM 447 CA PRO A 30 -0.532 7.085 -2.069 1.00 0.00 C ATOM 448 C PRO A 30 -0.125 8.108 -3.136 1.00 0.00 C ATOM 449 O PRO A 30 1.056 8.295 -3.432 1.00 0.00 O ATOM 450 CB PRO A 30 -0.809 7.796 -0.738 1.00 0.00 C ATOM 451 CG PRO A 30 -0.257 6.894 0.312 1.00 0.00 C ATOM 452 CD PRO A 30 0.915 6.201 -0.319 1.00 0.00 C ATOM 0 HA PRO A 30 -1.395 6.578 -2.501 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.330 8.775 -0.708 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.877 7.960 -0.594 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.050 7.460 1.191 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.006 6.174 0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.836 6.769 -0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.085 5.217 0.117 1.00 0.00 H new