USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.199 X(o=-0.2,f=0.023) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0402 X(o=-0.04,f=-0.046) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc=-0.00481 (180deg=-0.0899) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.252 9.854 -13.191 1.00 0.00 N ATOM 2 CA GLY A 1 7.836 9.775 -12.774 1.00 0.00 C ATOM 3 C GLY A 1 7.704 9.434 -11.307 1.00 0.00 C ATOM 4 O GLY A 1 8.358 10.044 -10.459 1.00 0.00 O ATOM 0 H1 GLY A 1 9.303 10.090 -14.203 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.736 10.591 -12.639 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.714 8.937 -13.025 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.345 10.728 -12.972 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.322 9.021 -13.371 1.00 0.00 H new ATOM 10 N TRP A 2 6.881 8.441 -11.002 1.00 0.00 N ATOM 11 CA TRP A 2 6.653 8.043 -9.622 1.00 0.00 C ATOM 12 C TRP A 2 7.142 6.620 -9.386 1.00 0.00 C ATOM 13 O TRP A 2 6.542 5.861 -8.623 1.00 0.00 O ATOM 14 CB TRP A 2 5.171 8.163 -9.264 1.00 0.00 C ATOM 15 CG TRP A 2 4.642 9.557 -9.373 1.00 0.00 C ATOM 16 CD1 TRP A 2 3.738 10.021 -10.285 1.00 0.00 C ATOM 17 CD2 TRP A 2 4.994 10.674 -8.548 1.00 0.00 C ATOM 18 NE1 TRP A 2 3.501 11.357 -10.074 1.00 0.00 N ATOM 19 CE2 TRP A 2 4.263 11.782 -9.014 1.00 0.00 C ATOM 20 CE3 TRP A 2 5.858 10.845 -7.461 1.00 0.00 C ATOM 21 CZ2 TRP A 2 4.366 13.042 -8.428 1.00 0.00 C ATOM 22 CZ3 TRP A 2 5.959 12.094 -6.880 1.00 0.00 C ATOM 23 CH2 TRP A 2 5.218 13.179 -7.365 1.00 0.00 C ATOM 0 H TRP A 2 6.361 7.897 -11.691 1.00 0.00 H new ATOM 0 HA TRP A 2 7.219 8.714 -8.976 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.593 7.511 -9.919 1.00 0.00 H new ATOM 0 HB3 TRP A 2 5.021 7.805 -8.246 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.277 9.425 -11.059 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.863 11.939 -10.617 1.00 0.00 H new ATOM 0 HE3 TRP A 2 6.436 10.015 -7.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 3.795 13.880 -8.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.620 12.236 -6.038 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.321 14.144 -6.891 1.00 0.00 H new ATOM 34 N GLY A 3 8.242 6.264 -10.042 1.00 0.00 N ATOM 35 CA GLY A 3 8.817 4.942 -9.872 1.00 0.00 C ATOM 36 C GLY A 3 9.765 4.885 -8.694 1.00 0.00 C ATOM 37 O GLY A 3 10.589 3.981 -8.581 1.00 0.00 O ATOM 0 H GLY A 3 8.747 6.869 -10.690 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.018 4.214 -9.730 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.349 4.658 -10.780 1.00 0.00 H new ATOM 41 N SER A 4 9.653 5.872 -7.824 1.00 0.00 N ATOM 42 CA SER A 4 10.483 5.952 -6.635 1.00 0.00 C ATOM 43 C SER A 4 9.895 5.099 -5.512 1.00 0.00 C ATOM 44 O SER A 4 10.529 4.882 -4.479 1.00 0.00 O ATOM 45 CB SER A 4 10.584 7.411 -6.188 1.00 0.00 C ATOM 46 OG SER A 4 10.776 8.269 -7.303 1.00 0.00 O ATOM 0 H SER A 4 8.987 6.638 -7.921 1.00 0.00 H new ATOM 0 HA SER A 4 11.477 5.571 -6.868 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.676 7.696 -5.656 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.412 7.525 -5.489 1.00 0.00 H new ATOM 0 HG SER A 4 10.836 9.197 -6.995 1.00 0.00 H new ATOM 52 N PHE A 5 8.682 4.606 -5.724 1.00 0.00 N ATOM 53 CA PHE A 5 7.972 3.870 -4.688 1.00 0.00 C ATOM 54 C PHE A 5 8.028 2.368 -4.938 1.00 0.00 C ATOM 55 O PHE A 5 7.406 1.860 -5.870 1.00 0.00 O ATOM 56 CB PHE A 5 6.515 4.329 -4.616 1.00 0.00 C ATOM 57 CG PHE A 5 6.358 5.801 -4.362 1.00 0.00 C ATOM 58 CD1 PHE A 5 6.539 6.321 -3.091 1.00 0.00 C ATOM 59 CD2 PHE A 5 6.031 6.667 -5.395 1.00 0.00 C ATOM 60 CE1 PHE A 5 6.388 7.674 -2.853 1.00 0.00 C ATOM 61 CE2 PHE A 5 5.877 8.021 -5.161 1.00 0.00 C ATOM 62 CZ PHE A 5 6.060 8.525 -3.890 1.00 0.00 C ATOM 0 H PHE A 5 8.171 4.702 -6.601 1.00 0.00 H new ATOM 0 HA PHE A 5 8.463 4.077 -3.737 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.017 4.076 -5.552 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.008 3.777 -3.825 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.801 5.662 -2.277 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.895 6.279 -6.394 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.526 8.066 -1.856 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.614 8.683 -5.972 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.947 9.583 -3.706 1.00 0.00 H new ATOM 72 N PHE A 6 8.796 1.669 -4.111 1.00 0.00 N ATOM 73 CA PHE A 6 8.838 0.213 -4.148 1.00 0.00 C ATOM 74 C PHE A 6 8.248 -0.348 -2.861 1.00 0.00 C ATOM 75 O PHE A 6 7.251 -1.068 -2.878 1.00 0.00 O ATOM 76 CB PHE A 6 10.275 -0.287 -4.333 1.00 0.00 C ATOM 77 CG PHE A 6 10.924 0.197 -5.599 1.00 0.00 C ATOM 78 CD1 PHE A 6 10.533 -0.304 -6.830 1.00 0.00 C ATOM 79 CD2 PHE A 6 11.927 1.152 -5.555 1.00 0.00 C ATOM 80 CE1 PHE A 6 11.136 0.133 -7.993 1.00 0.00 C ATOM 81 CE2 PHE A 6 12.532 1.591 -6.715 1.00 0.00 C ATOM 82 CZ PHE A 6 12.135 1.084 -7.935 1.00 0.00 C ATOM 0 H PHE A 6 9.400 2.089 -3.404 1.00 0.00 H new ATOM 0 HA PHE A 6 8.248 -0.132 -4.997 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.875 0.035 -3.482 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.275 -1.377 -4.329 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.748 -1.044 -6.881 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.238 1.557 -4.603 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.826 -0.269 -8.947 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.317 2.332 -6.668 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.605 1.431 -8.843 1.00 0.00 H new ATOM 92 N LYS A 7 8.858 0.015 -1.740 1.00 0.00 N ATOM 93 CA LYS A 7 8.373 -0.380 -0.439 1.00 0.00 C ATOM 94 C LYS A 7 7.165 0.452 -0.054 1.00 0.00 C ATOM 95 O LYS A 7 6.181 -0.065 0.478 1.00 0.00 O ATOM 96 CB LYS A 7 9.479 -0.215 0.594 1.00 0.00 C ATOM 97 CG LYS A 7 10.482 -1.358 0.604 1.00 0.00 C ATOM 98 CD LYS A 7 9.821 -2.677 0.973 1.00 0.00 C ATOM 99 CE LYS A 7 9.229 -2.631 2.372 1.00 0.00 C ATOM 100 NZ LYS A 7 8.471 -3.870 2.693 1.00 0.00 N ATOM 0 H LYS A 7 9.700 0.590 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 7 8.074 -1.428 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.007 0.719 0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.030 -0.129 1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.946 -1.445 -0.379 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.279 -1.138 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.036 -2.906 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.554 -3.482 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.028 -2.495 3.100 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.569 -1.768 2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.083 -3.800 3.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.693 -3.987 2.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.107 -4.691 2.635 1.00 0.00 H new ATOM 114 N LYS A 8 7.228 1.747 -0.350 1.00 0.00 N ATOM 115 CA LYS A 8 6.115 2.642 -0.075 1.00 0.00 C ATOM 116 C LYS A 8 4.915 2.302 -0.942 1.00 0.00 C ATOM 117 O LYS A 8 3.795 2.710 -0.661 1.00 0.00 O ATOM 118 CB LYS A 8 6.512 4.106 -0.284 1.00 0.00 C ATOM 119 CG LYS A 8 7.236 4.732 0.899 1.00 0.00 C ATOM 120 CD LYS A 8 8.687 4.284 1.009 1.00 0.00 C ATOM 121 CE LYS A 8 9.522 4.811 -0.149 1.00 0.00 C ATOM 122 NZ LYS A 8 10.980 4.699 0.120 1.00 0.00 N ATOM 0 H LYS A 8 8.037 2.197 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 8 5.841 2.506 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.151 4.175 -1.164 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.614 4.687 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.202 5.818 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.710 4.474 1.818 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.107 4.635 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.733 3.195 1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.277 4.256 -1.055 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.267 5.854 -0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.512 5.069 -0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.220 5.249 0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.229 3.701 0.272 1.00 0.00 H new ATOM 136 N ALA A 9 5.152 1.517 -1.978 1.00 0.00 N ATOM 137 CA ALA A 9 4.090 1.118 -2.891 1.00 0.00 C ATOM 138 C ALA A 9 3.170 0.098 -2.229 1.00 0.00 C ATOM 139 O ALA A 9 2.048 -0.128 -2.677 1.00 0.00 O ATOM 140 CB ALA A 9 4.673 0.562 -4.178 1.00 0.00 C ATOM 0 H ALA A 9 6.071 1.141 -2.210 1.00 0.00 H new ATOM 0 HA ALA A 9 3.499 2.000 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.864 0.269 -4.847 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.285 1.325 -4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.290 -0.308 -3.952 1.00 0.00 H new ATOM 146 N ALA A 10 3.651 -0.511 -1.153 1.00 0.00 N ATOM 147 CA ALA A 10 2.841 -1.431 -0.366 1.00 0.00 C ATOM 148 C ALA A 10 2.023 -0.658 0.662 1.00 0.00 C ATOM 149 O ALA A 10 1.155 -1.210 1.330 1.00 0.00 O ATOM 150 CB ALA A 10 3.724 -2.468 0.319 1.00 0.00 C ATOM 0 H ALA A 10 4.601 -0.384 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 10 2.157 -1.955 -1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.102 -3.147 0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.272 -3.034 -0.434 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.431 -1.965 0.979 1.00 0.00 H new ATOM 156 N HIS A 11 2.309 0.632 0.768 1.00 0.00 N ATOM 157 CA HIS A 11 1.616 1.499 1.710 1.00 0.00 C ATOM 158 C HIS A 11 0.656 2.418 0.974 1.00 0.00 C ATOM 159 O HIS A 11 -0.454 2.673 1.437 1.00 0.00 O ATOM 160 CB HIS A 11 2.616 2.317 2.533 1.00 0.00 C ATOM 161 CG HIS A 11 3.460 1.478 3.447 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.371 1.531 4.820 1.00 0.00 N ATOM 163 CD2 HIS A 11 4.401 0.545 3.171 1.00 0.00 C ATOM 164 CE1 HIS A 11 4.220 0.667 5.347 1.00 0.00 C ATOM 165 NE2 HIS A 11 4.856 0.055 4.365 1.00 0.00 N ATOM 0 H HIS A 11 3.021 1.103 0.210 1.00 0.00 H new ATOM 0 HA HIS A 11 1.044 0.873 2.395 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.266 2.871 1.856 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.072 3.053 3.125 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.732 0.243 2.188 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.369 0.491 6.402 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.570 -0.665 4.478 1.00 0.00 H new ATOM 174 N VAL A 12 1.085 2.898 -0.187 1.00 0.00 N ATOM 175 CA VAL A 12 0.239 3.723 -1.041 1.00 0.00 C ATOM 176 C VAL A 12 -0.657 2.825 -1.900 1.00 0.00 C ATOM 177 O VAL A 12 -1.373 3.289 -2.787 1.00 0.00 O ATOM 178 CB VAL A 12 1.090 4.655 -1.942 1.00 0.00 C ATOM 179 CG1 VAL A 12 0.224 5.694 -2.642 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.176 5.345 -1.130 1.00 0.00 C ATOM 0 H VAL A 12 2.019 2.729 -0.560 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.383 4.353 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 12 1.560 4.033 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.852 6.331 -3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.515 5.191 -3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.285 6.305 -1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.761 5.994 -1.782 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.717 5.941 -0.341 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.829 4.595 -0.684 1.00 0.00 H new ATOM 190 N GLY A 13 -0.605 1.524 -1.626 1.00 0.00 N ATOM 191 CA GLY A 13 -1.472 0.581 -2.309 1.00 0.00 C ATOM 192 C GLY A 13 -2.928 0.817 -1.974 1.00 0.00 C ATOM 193 O GLY A 13 -3.807 0.649 -2.820 1.00 0.00 O ATOM 0 H GLY A 13 0.024 1.106 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.328 0.668 -3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.195 -0.436 -2.031 1.00 0.00 H new ATOM 197 N LYS A 14 -3.173 1.243 -0.747 1.00 0.00 N ATOM 198 CA LYS A 14 -4.513 1.561 -0.280 1.00 0.00 C ATOM 199 C LYS A 14 -4.944 2.948 -0.765 1.00 0.00 C ATOM 200 O LYS A 14 -5.737 3.629 -0.110 1.00 0.00 O ATOM 201 CB LYS A 14 -4.534 1.506 1.245 1.00 0.00 C ATOM 202 CG LYS A 14 -3.652 2.555 1.903 1.00 0.00 C ATOM 203 CD LYS A 14 -3.789 2.540 3.412 1.00 0.00 C ATOM 204 CE LYS A 14 -2.806 3.501 4.054 1.00 0.00 C ATOM 205 NZ LYS A 14 -2.930 3.533 5.535 1.00 0.00 N ATOM 0 H LYS A 14 -2.447 1.379 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.215 0.832 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.559 1.636 1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.211 0.517 1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.612 2.378 1.631 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.917 3.542 1.524 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.806 2.813 3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.615 1.531 3.787 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.790 3.212 3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.969 4.503 3.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.238 4.203 5.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.890 3.834 5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.748 2.584 5.919 1.00 0.00 H new ATOM 219 N HIS A 15 -4.438 3.343 -1.932 1.00 0.00 N ATOM 220 CA HIS A 15 -4.668 4.677 -2.480 1.00 0.00 C ATOM 221 C HIS A 15 -6.142 4.903 -2.787 1.00 0.00 C ATOM 222 O HIS A 15 -6.565 6.032 -3.041 1.00 0.00 O ATOM 223 CB HIS A 15 -3.848 4.875 -3.751 1.00 0.00 C ATOM 224 CG HIS A 15 -3.808 6.294 -4.215 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.224 6.685 -5.466 1.00 0.00 N ATOM 226 CD2 HIS A 15 -3.411 7.424 -3.582 1.00 0.00 C ATOM 227 CE1 HIS A 15 -4.088 7.994 -5.582 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.597 8.466 -4.449 1.00 0.00 N ATOM 0 H HIS A 15 -3.858 2.748 -2.523 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.356 5.402 -1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.829 4.529 -3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.264 4.253 -4.544 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.020 7.490 -2.578 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -4.336 8.580 -6.455 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.391 9.446 -4.253 1.00 0.00 H new ATOM 237 N VAL A 16 -6.912 3.828 -2.788 1.00 0.00 N ATOM 238 CA VAL A 16 -8.344 3.932 -2.968 1.00 0.00 C ATOM 239 C VAL A 16 -8.931 4.837 -1.910 1.00 0.00 C ATOM 240 O VAL A 16 -9.630 5.792 -2.229 1.00 0.00 O ATOM 241 CB VAL A 16 -9.035 2.552 -2.926 1.00 0.00 C ATOM 242 CG1 VAL A 16 -10.526 2.688 -3.199 1.00 0.00 C ATOM 243 CG2 VAL A 16 -8.385 1.594 -3.921 1.00 0.00 C ATOM 0 H VAL A 16 -6.567 2.876 -2.666 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.522 4.357 -3.956 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.911 2.138 -1.926 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -10.993 1.704 -3.165 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.977 3.331 -2.443 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.677 3.127 -4.185 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.886 0.627 -3.876 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -8.472 2.001 -4.928 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -7.332 1.468 -3.670 1.00 0.00 H new ATOM 253 N GLY A 17 -8.611 4.560 -0.654 1.00 0.00 N ATOM 254 CA GLY A 17 -9.135 5.354 0.435 1.00 0.00 C ATOM 255 C GLY A 17 -10.616 5.120 0.665 1.00 0.00 C ATOM 256 O GLY A 17 -11.042 4.856 1.790 1.00 0.00 O ATOM 0 H GLY A 17 -7.996 3.797 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.587 5.119 1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.966 6.410 0.225 1.00 0.00 H new ATOM 260 N LYS A 18 -11.394 5.162 -0.415 1.00 0.00 N ATOM 261 CA LYS A 18 -12.848 5.062 -0.319 1.00 0.00 C ATOM 262 C LYS A 18 -13.262 3.643 0.051 1.00 0.00 C ATOM 263 O LYS A 18 -14.299 3.430 0.682 1.00 0.00 O ATOM 264 CB LYS A 18 -13.526 5.492 -1.634 1.00 0.00 C ATOM 265 CG LYS A 18 -13.484 6.996 -1.904 1.00 0.00 C ATOM 266 CD LYS A 18 -12.075 7.482 -2.208 1.00 0.00 C ATOM 267 CE LYS A 18 -12.021 8.982 -2.457 1.00 0.00 C ATOM 268 NZ LYS A 18 -12.799 9.382 -3.658 1.00 0.00 N ATOM 0 H LYS A 18 -11.041 5.265 -1.367 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.178 5.741 0.468 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.045 4.973 -2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.566 5.168 -1.615 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.138 7.232 -2.744 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.873 7.531 -1.037 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.419 7.231 -1.375 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.693 6.957 -3.084 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.409 9.507 -1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.983 9.291 -2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.624 10.386 -3.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.505 8.803 -4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.813 9.237 -3.479 1.00 0.00 H new ATOM 282 N ALA A 19 -12.446 2.678 -0.339 1.00 0.00 N ATOM 283 CA ALA A 19 -12.686 1.289 0.019 1.00 0.00 C ATOM 284 C ALA A 19 -11.650 0.814 1.029 1.00 0.00 C ATOM 285 O ALA A 19 -11.638 -0.348 1.428 1.00 0.00 O ATOM 286 CB ALA A 19 -12.661 0.408 -1.221 1.00 0.00 C ATOM 0 H ALA A 19 -11.611 2.831 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.673 1.216 0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.842 -0.628 -0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.436 0.734 -1.915 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.687 0.486 -1.703 1.00 0.00 H new ATOM 292 N ALA A 20 -10.784 1.726 1.451 1.00 0.00 N ATOM 293 CA ALA A 20 -9.710 1.385 2.371 1.00 0.00 C ATOM 294 C ALA A 20 -10.106 1.718 3.792 1.00 0.00 C ATOM 295 O ALA A 20 -9.578 1.147 4.745 1.00 0.00 O ATOM 296 CB ALA A 20 -8.442 2.123 2.003 1.00 0.00 C ATOM 0 H ALA A 20 -10.805 2.706 1.170 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.526 0.313 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.650 1.856 2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.142 1.849 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.620 3.197 2.050 1.00 0.00 H new ATOM 302 N LEU A 21 -11.050 2.639 3.918 1.00 0.00 N ATOM 303 CA LEU A 21 -11.550 3.065 5.217 1.00 0.00 C ATOM 304 C LEU A 21 -12.153 1.893 5.978 1.00 0.00 C ATOM 305 O LEU A 21 -12.277 1.933 7.194 1.00 0.00 O ATOM 306 CB LEU A 21 -12.570 4.201 5.043 1.00 0.00 C ATOM 307 CG LEU A 21 -13.779 3.898 4.143 1.00 0.00 C ATOM 308 CD1 LEU A 21 -14.867 3.155 4.908 1.00 0.00 C ATOM 309 CD2 LEU A 21 -14.329 5.185 3.547 1.00 0.00 C ATOM 0 H LEU A 21 -11.489 3.110 3.127 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.714 3.442 5.807 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -12.939 4.483 6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.050 5.069 4.637 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.442 3.251 3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -15.708 2.956 4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -14.469 2.212 5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -15.204 3.765 5.746 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -15.185 4.955 2.912 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -14.642 5.853 4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.555 5.670 2.952 1.00 0.00 H new ATOM 321 N THR A 22 -12.477 0.833 5.253 1.00 0.00 N ATOM 322 CA THR A 22 -13.106 -0.341 5.842 1.00 0.00 C ATOM 323 C THR A 22 -12.120 -1.097 6.744 1.00 0.00 C ATOM 324 O THR A 22 -12.514 -1.896 7.592 1.00 0.00 O ATOM 325 CB THR A 22 -13.639 -1.277 4.736 1.00 0.00 C ATOM 326 OG1 THR A 22 -14.404 -0.512 3.793 1.00 0.00 O ATOM 327 CG2 THR A 22 -14.513 -2.379 5.315 1.00 0.00 C ATOM 0 H THR A 22 -12.314 0.761 4.249 1.00 0.00 H new ATOM 0 HA THR A 22 -13.943 -0.005 6.454 1.00 0.00 H new ATOM 0 HB THR A 22 -12.785 -1.742 4.243 1.00 0.00 H new ATOM 0 HG1 THR A 22 -14.742 -1.104 3.089 1.00 0.00 H new ATOM 0 HG21 THR A 22 -14.872 -3.020 4.510 1.00 0.00 H new ATOM 0 HG22 THR A 22 -13.931 -2.973 6.019 1.00 0.00 H new ATOM 0 HG23 THR A 22 -15.364 -1.935 5.832 1.00 0.00 H new ATOM 335 N HIS A 23 -10.829 -0.816 6.571 1.00 0.00 N ATOM 336 CA HIS A 23 -9.791 -1.460 7.375 1.00 0.00 C ATOM 337 C HIS A 23 -9.780 -0.926 8.804 1.00 0.00 C ATOM 338 O HIS A 23 -9.129 -1.500 9.678 1.00 0.00 O ATOM 339 CB HIS A 23 -8.411 -1.270 6.739 1.00 0.00 C ATOM 340 CG HIS A 23 -8.096 -2.253 5.649 1.00 0.00 C ATOM 341 ND1 HIS A 23 -8.257 -1.977 4.310 1.00 0.00 N ATOM 342 CD2 HIS A 23 -7.605 -3.516 5.709 1.00 0.00 C ATOM 343 CE1 HIS A 23 -7.878 -3.022 3.595 1.00 0.00 C ATOM 344 NE2 HIS A 23 -7.475 -3.971 4.419 1.00 0.00 N ATOM 0 H HIS A 23 -10.478 -0.149 5.884 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.022 -2.525 7.408 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.346 -0.261 6.333 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.651 -1.350 7.516 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.361 -4.064 6.607 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.895 -3.088 2.517 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.125 -4.889 4.144 1.00 0.00 H new ATOM 353 N TYR A 24 -10.491 0.170 9.042 1.00 0.00 N ATOM 354 CA TYR A 24 -10.585 0.737 10.381 1.00 0.00 C ATOM 355 C TYR A 24 -12.013 1.149 10.736 1.00 0.00 C ATOM 356 O TYR A 24 -12.385 1.166 11.909 1.00 0.00 O ATOM 357 CB TYR A 24 -9.625 1.925 10.552 1.00 0.00 C ATOM 358 CG TYR A 24 -9.309 2.692 9.283 1.00 0.00 C ATOM 359 CD1 TYR A 24 -10.108 3.749 8.865 1.00 0.00 C ATOM 360 CD2 TYR A 24 -8.192 2.374 8.522 1.00 0.00 C ATOM 361 CE1 TYR A 24 -9.806 4.462 7.719 1.00 0.00 C ATOM 362 CE2 TYR A 24 -7.885 3.079 7.374 1.00 0.00 C ATOM 363 CZ TYR A 24 -8.692 4.124 6.975 1.00 0.00 C ATOM 364 OH TYR A 24 -8.385 4.832 5.832 1.00 0.00 O ATOM 0 H TYR A 24 -11.009 0.682 8.328 1.00 0.00 H new ATOM 0 HA TYR A 24 -10.289 -0.050 11.074 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.055 2.616 11.277 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.691 1.558 10.977 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -10.979 4.018 9.444 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.552 1.561 8.833 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.439 5.280 7.407 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.016 2.813 6.791 1.00 0.00 H new ATOM 0 HH TYR A 24 -7.570 4.466 5.429 1.00 0.00 H new ATOM 374 N LEU A 25 -12.811 1.475 9.733 1.00 0.00 N ATOM 375 CA LEU A 25 -14.185 1.893 9.957 1.00 0.00 C ATOM 376 C LEU A 25 -15.154 0.918 9.300 1.00 0.00 C ATOM 377 O LEU A 25 -15.500 -0.096 9.938 1.00 0.00 O ATOM 378 CB LEU A 25 -14.414 3.303 9.406 1.00 0.00 C ATOM 379 CG LEU A 25 -13.525 4.390 9.995 1.00 0.00 C ATOM 380 CD1 LEU A 25 -13.790 5.711 9.297 1.00 0.00 C ATOM 381 CD2 LEU A 25 -13.754 4.519 11.493 1.00 0.00 C ATOM 382 OXT LEU A 25 -15.572 1.175 8.152 1.00 0.00 O ATOM 0 H LEU A 25 -12.530 1.458 8.753 1.00 0.00 H new ATOM 0 HA LEU A 25 -14.367 1.900 11.032 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.264 3.281 8.327 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.455 3.577 9.578 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.483 4.113 9.837 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.150 6.483 9.724 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.576 5.610 8.233 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.835 5.990 9.432 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.109 5.301 11.894 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.796 4.777 11.681 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.521 3.572 11.980 1.00 0.00 H new TER 394 LEU A 25