USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.484 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 144:sc= -0.739 (180deg=-2.99!) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.0791 (180deg=-0.469) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 4 0.683 -1.383 -5.236 1.00 14.43 N ATOM 35 CA ALA A 4 -0.598 -1.932 -5.662 1.00 34.22 C ATOM 36 C ALA A 4 -1.681 -0.858 -5.670 1.00 60.41 C ATOM 37 O ALA A 4 -2.708 -1.003 -6.333 1.00 71.21 O ATOM 38 CB ALA A 4 -1.004 -3.087 -4.758 1.00 13.22 C ATOM 0 HA ALA A 4 -0.485 -2.304 -6.680 1.00 34.22 H new ATOM 0 HB1 ALA A 4 -1.963 -3.487 -5.088 1.00 13.22 H new ATOM 0 HB2 ALA A 4 -0.248 -3.870 -4.806 1.00 13.22 H new ATOM 0 HB3 ALA A 4 -1.093 -2.732 -3.731 1.00 13.22 H new ATOM 44 N VAL A 5 -1.445 0.219 -4.929 1.00 2.33 N ATOM 45 CA VAL A 5 -2.400 1.318 -4.851 1.00 41.20 C ATOM 46 C VAL A 5 -2.778 1.817 -6.241 1.00 60.02 C ATOM 47 O VAL A 5 -3.940 2.127 -6.507 1.00 10.32 O ATOM 48 CB VAL A 5 -1.837 2.494 -4.031 1.00 41.32 C ATOM 49 CG1 VAL A 5 -0.674 3.147 -4.763 1.00 12.32 C ATOM 50 CG2 VAL A 5 -2.931 3.510 -3.737 1.00 45.12 C ATOM 0 H VAL A 5 -0.600 0.354 -4.374 1.00 2.33 H new ATOM 0 HA VAL A 5 -3.289 0.930 -4.353 1.00 41.20 H new ATOM 0 HB VAL A 5 -1.466 2.108 -3.081 1.00 41.32 H new ATOM 0 HG11 VAL A 5 -0.289 3.976 -4.169 1.00 12.32 H new ATOM 0 HG12 VAL A 5 0.117 2.413 -4.917 1.00 12.32 H new ATOM 0 HG13 VAL A 5 -1.015 3.521 -5.728 1.00 12.32 H new ATOM 0 HG21 VAL A 5 -2.516 4.334 -3.157 1.00 45.12 H new ATOM 0 HG22 VAL A 5 -3.333 3.893 -4.675 1.00 45.12 H new ATOM 0 HG23 VAL A 5 -3.728 3.032 -3.168 1.00 45.12 H new ATOM 60 N LEU A 6 -1.790 1.891 -7.126 1.00 3.52 N ATOM 61 CA LEU A 6 -2.018 2.352 -8.491 1.00 11.30 C ATOM 62 C LEU A 6 -2.666 1.258 -9.334 1.00 2.42 C ATOM 63 O LEU A 6 -3.451 1.540 -10.239 1.00 61.04 O ATOM 64 CB LEU A 6 -0.699 2.790 -9.130 1.00 1.33 C ATOM 65 CG LEU A 6 0.447 1.780 -9.063 1.00 70.03 C ATOM 66 CD1 LEU A 6 1.023 1.534 -10.449 1.00 41.52 C ATOM 67 CD2 LEU A 6 1.531 2.265 -8.111 1.00 72.43 C ATOM 0 H LEU A 6 -0.823 1.638 -6.923 1.00 3.52 H new ATOM 0 HA LEU A 6 -2.696 3.205 -8.452 1.00 11.30 H new ATOM 0 HB2 LEU A 6 -0.887 3.027 -10.177 1.00 1.33 H new ATOM 0 HB3 LEU A 6 -0.373 3.712 -8.648 1.00 1.33 H new ATOM 0 HG LEU A 6 0.053 0.837 -8.683 1.00 70.03 H new ATOM 0 HD11 LEU A 6 1.837 0.813 -10.382 1.00 41.52 H new ATOM 0 HD12 LEU A 6 0.244 1.142 -11.102 1.00 41.52 H new ATOM 0 HD13 LEU A 6 1.401 2.471 -10.857 1.00 41.52 H new ATOM 0 HD21 LEU A 6 2.338 1.534 -8.076 1.00 72.43 H new ATOM 0 HD22 LEU A 6 1.922 3.220 -8.461 1.00 72.43 H new ATOM 0 HD23 LEU A 6 1.110 2.389 -7.113 1.00 72.43 H new ATOM 79 N LYS A 7 -2.333 0.009 -9.029 1.00 34.34 N ATOM 80 CA LYS A 7 -2.885 -1.129 -9.755 1.00 24.33 C ATOM 81 C LYS A 7 -4.369 -1.302 -9.449 1.00 70.34 C ATOM 82 O LYS A 7 -5.191 -1.418 -10.359 1.00 2.13 O ATOM 83 CB LYS A 7 -2.126 -2.408 -9.392 1.00 10.11 C ATOM 84 CG LYS A 7 -0.841 -2.597 -10.180 1.00 33.23 C ATOM 85 CD LYS A 7 0.367 -2.104 -9.402 1.00 24.21 C ATOM 86 CE LYS A 7 1.664 -2.401 -10.140 1.00 11.21 C ATOM 87 NZ LYS A 7 2.301 -3.657 -9.658 1.00 64.52 N ATOM 0 H LYS A 7 -1.683 -0.241 -8.284 1.00 34.34 H new ATOM 0 HA LYS A 7 -2.772 -0.937 -10.822 1.00 24.33 H new ATOM 0 HB2 LYS A 7 -1.891 -2.391 -8.328 1.00 10.11 H new ATOM 0 HB3 LYS A 7 -2.776 -3.267 -9.561 1.00 10.11 H new ATOM 0 HG2 LYS A 7 -0.713 -3.652 -10.422 1.00 33.23 H new ATOM 0 HG3 LYS A 7 -0.910 -2.059 -11.126 1.00 33.23 H new ATOM 0 HD2 LYS A 7 0.280 -1.030 -9.235 1.00 24.21 H new ATOM 0 HD3 LYS A 7 0.388 -2.579 -8.421 1.00 24.21 H new ATOM 0 HE2 LYS A 7 1.464 -2.482 -11.208 1.00 11.21 H new ATOM 0 HE3 LYS A 7 2.356 -1.569 -10.008 1.00 11.21 H new ATOM 0 HZ1 LYS A 7 3.182 -3.824 -10.185 1.00 64.52 H new ATOM 0 HZ2 LYS A 7 2.516 -3.570 -8.644 1.00 64.52 H new ATOM 0 HZ3 LYS A 7 1.651 -4.455 -9.807 1.00 64.52 H new ATOM 101 N VAL A 8 -4.706 -1.318 -8.164 1.00 13.33 N ATOM 102 CA VAL A 8 -6.092 -1.474 -7.739 1.00 12.23 C ATOM 103 C VAL A 8 -6.997 -0.461 -8.431 1.00 42.41 C ATOM 104 O VAL A 8 -8.202 -0.676 -8.562 1.00 55.04 O ATOM 105 CB VAL A 8 -6.233 -1.313 -6.213 1.00 71.13 C ATOM 106 CG1 VAL A 8 -5.526 -2.449 -5.489 1.00 55.21 C ATOM 107 CG2 VAL A 8 -5.688 0.035 -5.768 1.00 0.35 C ATOM 0 H VAL A 8 -4.038 -1.225 -7.399 1.00 13.33 H new ATOM 0 HA VAL A 8 -6.397 -2.482 -8.021 1.00 12.23 H new ATOM 0 HB VAL A 8 -7.292 -1.354 -5.956 1.00 71.13 H new ATOM 0 HG11 VAL A 8 -5.636 -2.319 -4.412 1.00 55.21 H new ATOM 0 HG12 VAL A 8 -5.967 -3.400 -5.786 1.00 55.21 H new ATOM 0 HG13 VAL A 8 -4.467 -2.443 -5.749 1.00 55.21 H new ATOM 0 HG21 VAL A 8 -5.795 0.132 -4.688 1.00 0.35 H new ATOM 0 HG22 VAL A 8 -4.634 0.108 -6.036 1.00 0.35 H new ATOM 0 HG23 VAL A 8 -6.243 0.833 -6.261 1.00 0.35 H new ATOM 117 N LEU A 9 -6.408 0.645 -8.873 1.00 63.23 N ATOM 118 CA LEU A 9 -7.160 1.693 -9.554 1.00 32.00 C ATOM 119 C LEU A 9 -7.892 1.135 -10.770 1.00 51.45 C ATOM 120 O LEU A 9 -8.993 1.576 -11.103 1.00 42.41 O ATOM 121 CB LEU A 9 -6.224 2.824 -9.982 1.00 42.22 C ATOM 122 CG LEU A 9 -5.337 3.413 -8.885 1.00 25.22 C ATOM 123 CD1 LEU A 9 -4.617 4.654 -9.389 1.00 2.13 C ATOM 124 CD2 LEU A 9 -6.162 3.738 -7.648 1.00 71.24 C ATOM 0 H LEU A 9 -5.412 0.839 -8.772 1.00 63.23 H new ATOM 0 HA LEU A 9 -7.900 2.087 -8.857 1.00 32.00 H new ATOM 0 HB2 LEU A 9 -5.582 2.454 -10.781 1.00 42.22 H new ATOM 0 HB3 LEU A 9 -6.827 3.628 -10.404 1.00 42.22 H new ATOM 0 HG LEU A 9 -4.588 2.669 -8.612 1.00 25.22 H new ATOM 0 HD11 LEU A 9 -3.991 5.059 -8.594 1.00 2.13 H new ATOM 0 HD12 LEU A 9 -3.994 4.391 -10.244 1.00 2.13 H new ATOM 0 HD13 LEU A 9 -5.350 5.402 -9.691 1.00 2.13 H new ATOM 0 HD21 LEU A 9 -5.514 4.156 -6.878 1.00 71.24 H new ATOM 0 HD22 LEU A 9 -6.934 4.463 -7.906 1.00 71.24 H new ATOM 0 HD23 LEU A 9 -6.630 2.828 -7.273 1.00 71.24 H new ATOM 136 N THR A 10 -7.275 0.161 -11.431 1.00 23.40 N ATOM 137 CA THR A 10 -7.867 -0.458 -12.610 1.00 33.53 C ATOM 138 C THR A 10 -8.637 -1.721 -12.239 1.00 62.24 C ATOM 139 O THR A 10 -9.646 -2.052 -12.863 1.00 41.11 O ATOM 140 CB THR A 10 -6.795 -0.813 -13.657 1.00 60.02 C ATOM 141 OG1 THR A 10 -5.799 0.215 -13.706 1.00 72.20 O ATOM 142 CG2 THR A 10 -7.419 -0.987 -15.033 1.00 55.04 C ATOM 0 H THR A 10 -6.364 -0.217 -11.169 1.00 23.40 H new ATOM 0 HA THR A 10 -8.554 0.271 -13.038 1.00 33.53 H new ATOM 0 HB THR A 10 -6.331 -1.755 -13.364 1.00 60.02 H new ATOM 0 HG1 THR A 10 -5.120 -0.019 -14.373 1.00 72.20 H new ATOM 0 HG21 THR A 10 -6.642 -1.237 -15.756 1.00 55.04 H new ATOM 0 HG22 THR A 10 -8.156 -1.790 -15.000 1.00 55.04 H new ATOM 0 HG23 THR A 10 -7.907 -0.059 -15.331 1.00 55.04 H new ATOM 150 N THR A 11 -8.155 -2.425 -11.219 1.00 41.24 N ATOM 151 CA THR A 11 -8.797 -3.652 -10.766 1.00 53.11 C ATOM 152 C THR A 11 -10.132 -3.357 -10.091 1.00 41.12 C ATOM 153 O THR A 11 -11.010 -4.216 -10.029 1.00 13.13 O ATOM 154 CB THR A 11 -7.898 -4.427 -9.784 1.00 55.11 C ATOM 155 OG1 THR A 11 -6.563 -3.913 -9.833 1.00 22.13 O ATOM 156 CG2 THR A 11 -7.889 -5.911 -10.116 1.00 24.40 C ATOM 0 H THR A 11 -7.322 -2.166 -10.691 1.00 41.24 H new ATOM 0 HA THR A 11 -8.968 -4.265 -11.651 1.00 53.11 H new ATOM 0 HB THR A 11 -8.299 -4.299 -8.779 1.00 55.11 H new ATOM 0 HG1 THR A 11 -5.998 -4.410 -9.205 1.00 22.13 H new ATOM 0 HG21 THR A 11 -7.248 -6.438 -9.410 1.00 24.40 H new ATOM 0 HG22 THR A 11 -8.903 -6.305 -10.049 1.00 24.40 H new ATOM 0 HG23 THR A 11 -7.510 -6.055 -11.128 1.00 24.40 H new ATOM 164 N GLY A 12 -10.278 -2.135 -9.587 1.00 23.21 N ATOM 165 CA GLY A 12 -11.509 -1.749 -8.923 1.00 52.35 C ATOM 166 C GLY A 12 -12.641 -1.500 -9.901 1.00 2.33 C ATOM 167 O GLY A 12 -13.812 -1.501 -9.519 1.00 51.54 O ATOM 0 H GLY A 12 -9.566 -1.406 -9.627 1.00 23.21 H new ATOM 0 HA2 GLY A 12 -11.802 -2.532 -8.224 1.00 52.35 H new ATOM 0 HA3 GLY A 12 -11.335 -0.847 -8.336 1.00 52.35 H new ATOM 171 N LEU A 13 -12.292 -1.284 -11.164 1.00 73.13 N ATOM 172 CA LEU A 13 -13.288 -1.031 -12.200 1.00 41.50 C ATOM 173 C LEU A 13 -14.183 -2.248 -12.405 1.00 31.43 C ATOM 174 O LEU A 13 -15.405 -2.182 -12.266 1.00 24.13 O ATOM 175 CB LEU A 13 -12.601 -0.661 -13.516 1.00 20.30 C ATOM 176 CG LEU A 13 -13.342 -1.056 -14.794 1.00 31.12 C ATOM 177 CD1 LEU A 13 -14.686 -0.349 -14.872 1.00 12.05 C ATOM 178 CD2 LEU A 13 -12.498 -0.738 -16.020 1.00 14.14 C ATOM 0 H LEU A 13 -11.328 -1.279 -11.496 1.00 73.13 H new ATOM 0 HA LEU A 13 -13.910 -0.197 -11.875 1.00 41.50 H new ATOM 0 HB2 LEU A 13 -12.443 0.417 -13.530 1.00 20.30 H new ATOM 0 HB3 LEU A 13 -11.616 -1.127 -13.532 1.00 20.30 H new ATOM 0 HG LEU A 13 -13.521 -2.131 -14.770 1.00 31.12 H new ATOM 0 HD11 LEU A 13 -15.199 -0.642 -15.788 1.00 12.05 H new ATOM 0 HD12 LEU A 13 -15.294 -0.627 -14.011 1.00 12.05 H new ATOM 0 HD13 LEU A 13 -14.530 0.730 -14.873 1.00 12.05 H new ATOM 0 HD21 LEU A 13 -13.041 -1.026 -16.920 1.00 14.14 H new ATOM 0 HD22 LEU A 13 -12.287 0.331 -16.049 1.00 14.14 H new ATOM 0 HD23 LEU A 13 -11.560 -1.291 -15.970 1.00 14.14 H new ATOM 190 N PRO A 14 -13.563 -3.389 -12.741 1.00 61.21 N ATOM 191 CA PRO A 14 -14.284 -4.645 -12.969 1.00 51.23 C ATOM 192 C PRO A 14 -14.862 -5.224 -11.682 1.00 43.42 C ATOM 193 O PRO A 14 -15.849 -5.958 -11.709 1.00 63.21 O ATOM 194 CB PRO A 14 -13.208 -5.574 -13.538 1.00 13.43 C ATOM 195 CG PRO A 14 -11.924 -5.031 -13.014 1.00 3.42 C ATOM 196 CD PRO A 14 -12.110 -3.541 -12.924 1.00 63.11 C ATOM 0 HA PRO A 14 -15.141 -4.509 -13.629 1.00 51.23 H new ATOM 0 HB2 PRO A 14 -13.363 -6.604 -13.216 1.00 13.43 H new ATOM 0 HB3 PRO A 14 -13.222 -5.575 -14.628 1.00 13.43 H new ATOM 0 HG2 PRO A 14 -11.691 -5.455 -12.037 1.00 3.42 H new ATOM 0 HG3 PRO A 14 -11.095 -5.281 -13.676 1.00 3.42 H new ATOM 0 HD2 PRO A 14 -11.553 -3.116 -12.089 1.00 63.11 H new ATOM 0 HD3 PRO A 14 -11.764 -3.038 -13.827 1.00 63.11 H new ATOM 204 N ALA A 15 -14.240 -4.887 -10.557 1.00 34.44 N ATOM 205 CA ALA A 15 -14.695 -5.372 -9.259 1.00 62.11 C ATOM 206 C ALA A 15 -15.833 -4.512 -8.720 1.00 23.13 C ATOM 207 O ALA A 15 -16.667 -4.983 -7.946 1.00 14.13 O ATOM 208 CB ALA A 15 -13.538 -5.400 -8.271 1.00 62.04 C ATOM 0 H ALA A 15 -13.421 -4.281 -10.518 1.00 34.44 H new ATOM 0 HA ALA A 15 -15.072 -6.387 -9.389 1.00 62.11 H new ATOM 0 HB1 ALA A 15 -13.892 -5.764 -7.306 1.00 62.04 H new ATOM 0 HB2 ALA A 15 -12.757 -6.062 -8.644 1.00 62.04 H new ATOM 0 HB3 ALA A 15 -13.135 -4.394 -8.154 1.00 62.04 H new ATOM 214 N LEU A 16 -15.860 -3.250 -9.132 1.00 14.41 N ATOM 215 CA LEU A 16 -16.896 -2.323 -8.689 1.00 53.32 C ATOM 216 C LEU A 16 -18.279 -2.809 -9.112 1.00 21.23 C ATOM 217 O LEU A 16 -19.144 -3.058 -8.271 1.00 42.41 O ATOM 218 CB LEU A 16 -16.638 -0.927 -9.260 1.00 63.31 C ATOM 219 CG LEU A 16 -17.769 0.087 -9.092 1.00 13.24 C ATOM 220 CD1 LEU A 16 -17.239 1.386 -8.505 1.00 43.22 C ATOM 221 CD2 LEU A 16 -18.459 0.344 -10.424 1.00 25.51 C ATOM 0 H LEU A 16 -15.177 -2.845 -9.772 1.00 14.41 H new ATOM 0 HA LEU A 16 -16.864 -2.276 -7.600 1.00 53.32 H new ATOM 0 HB2 LEU A 16 -15.742 -0.523 -8.788 1.00 63.31 H new ATOM 0 HB3 LEU A 16 -16.421 -1.026 -10.324 1.00 63.31 H new ATOM 0 HG LEU A 16 -18.502 -0.328 -8.400 1.00 13.24 H new ATOM 0 HD11 LEU A 16 -18.059 2.096 -8.393 1.00 43.22 H new ATOM 0 HD12 LEU A 16 -16.793 1.189 -7.530 1.00 43.22 H new ATOM 0 HD13 LEU A 16 -16.485 1.805 -9.171 1.00 43.22 H new ATOM 0 HD21 LEU A 16 -19.261 1.068 -10.284 1.00 25.51 H new ATOM 0 HD22 LEU A 16 -17.736 0.737 -11.139 1.00 25.51 H new ATOM 0 HD23 LEU A 16 -18.875 -0.589 -10.804 1.00 25.51 H new ATOM 233 N ILE A 17 -18.479 -2.945 -10.418 1.00 41.12 N ATOM 234 CA ILE A 17 -19.755 -3.405 -10.951 1.00 71.14 C ATOM 235 C ILE A 17 -19.984 -4.879 -10.635 1.00 22.14 C ATOM 236 O ILE A 17 -21.123 -5.325 -10.494 1.00 44.03 O ATOM 237 CB ILE A 17 -19.835 -3.201 -12.476 1.00 1.22 C ATOM 238 CG1 ILE A 17 -19.018 -4.273 -13.199 1.00 44.14 C ATOM 239 CG2 ILE A 17 -19.344 -1.810 -12.850 1.00 70.32 C ATOM 240 CD1 ILE A 17 -17.523 -4.082 -13.072 1.00 5.22 C ATOM 0 H ILE A 17 -17.774 -2.743 -11.127 1.00 41.12 H new ATOM 0 HA ILE A 17 -20.530 -2.808 -10.471 1.00 71.14 H new ATOM 0 HB ILE A 17 -20.876 -3.293 -12.787 1.00 1.22 H new ATOM 0 HG12 ILE A 17 -19.286 -5.252 -12.802 1.00 44.14 H new ATOM 0 HG13 ILE A 17 -19.288 -4.273 -14.255 1.00 44.14 H new ATOM 0 HG21 ILE A 17 -19.406 -1.680 -13.930 1.00 70.32 H new ATOM 0 HG22 ILE A 17 -19.964 -1.061 -12.358 1.00 70.32 H new ATOM 0 HG23 ILE A 17 -18.309 -1.691 -12.529 1.00 70.32 H new ATOM 0 HD11 ILE A 17 -17.008 -4.878 -13.609 1.00 5.22 H new ATOM 0 HD12 ILE A 17 -17.242 -3.118 -13.496 1.00 5.22 H new ATOM 0 HD13 ILE A 17 -17.240 -4.112 -12.020 1.00 5.22 H new ATOM 252 N SER A 18 -18.893 -5.631 -10.522 1.00 13.44 N ATOM 253 CA SER A 18 -18.975 -7.056 -10.223 1.00 4.40 C ATOM 254 C SER A 18 -19.674 -7.292 -8.888 1.00 12.20 C ATOM 255 O SER A 18 -20.402 -8.270 -8.721 1.00 72.41 O ATOM 256 CB SER A 18 -17.575 -7.673 -10.194 1.00 50.25 C ATOM 257 OG SER A 18 -17.600 -8.968 -9.619 1.00 13.51 O ATOM 0 H SER A 18 -17.943 -5.277 -10.633 1.00 13.44 H new ATOM 0 HA SER A 18 -19.560 -7.534 -11.009 1.00 4.40 H new ATOM 0 HB2 SER A 18 -17.178 -7.729 -11.208 1.00 50.25 H new ATOM 0 HB3 SER A 18 -16.903 -7.031 -9.624 1.00 50.25 H new ATOM 0 HG SER A 18 -16.694 -9.341 -9.614 1.00 13.51 H new ATOM 263 N TRP A 19 -19.448 -6.389 -7.941 1.00 2.30 N ATOM 264 CA TRP A 19 -20.056 -6.498 -6.620 1.00 10.02 C ATOM 265 C TRP A 19 -21.576 -6.562 -6.724 1.00 2.32 C ATOM 266 O TRP A 19 -22.206 -7.470 -6.181 1.00 53.24 O ATOM 267 CB TRP A 19 -19.642 -5.313 -5.745 1.00 65.54 C ATOM 268 CG TRP A 19 -20.241 -5.351 -4.372 1.00 43.51 C ATOM 269 CD1 TRP A 19 -21.490 -4.934 -4.012 1.00 12.45 C ATOM 270 CD2 TRP A 19 -19.615 -5.829 -3.177 1.00 4.13 C ATOM 271 NE1 TRP A 19 -21.679 -5.124 -2.664 1.00 24.02 N ATOM 272 CE2 TRP A 19 -20.543 -5.673 -2.129 1.00 12.30 C ATOM 273 CE3 TRP A 19 -18.361 -6.376 -2.890 1.00 11.24 C ATOM 274 CZ2 TRP A 19 -20.255 -6.043 -0.818 1.00 51.10 C ATOM 275 CZ3 TRP A 19 -18.077 -6.742 -1.588 1.00 24.41 C ATOM 276 CH2 TRP A 19 -19.020 -6.576 -0.565 1.00 52.45 C ATOM 0 H TRP A 19 -18.848 -5.573 -8.063 1.00 2.30 H new ATOM 0 HA TRP A 19 -19.702 -7.421 -6.160 1.00 10.02 H new ATOM 0 HB2 TRP A 19 -18.556 -5.296 -5.659 1.00 65.54 H new ATOM 0 HB3 TRP A 19 -19.938 -4.386 -6.237 1.00 65.54 H new ATOM 0 HD1 TRP A 19 -22.222 -4.516 -4.687 1.00 12.45 H new ATOM 0 HE1 TRP A 19 -22.527 -4.894 -2.146 1.00 24.02 H new ATOM 0 HE3 TRP A 19 -17.628 -6.510 -3.671 1.00 11.24 H new ATOM 0 HZ2 TRP A 19 -20.981 -5.914 -0.029 1.00 51.10 H new ATOM 0 HZ3 TRP A 19 -17.110 -7.164 -1.355 1.00 24.41 H new ATOM 0 HH2 TRP A 19 -18.768 -6.874 0.442 1.00 52.45 H new ATOM 287 N ILE A 20 -22.158 -5.593 -7.423 1.00 62.51 N ATOM 288 CA ILE A 20 -23.604 -5.542 -7.598 1.00 41.24 C ATOM 289 C ILE A 20 -24.080 -6.623 -8.563 1.00 2.03 C ATOM 290 O ILE A 20 -25.181 -7.155 -8.422 1.00 72.12 O ATOM 291 CB ILE A 20 -24.059 -4.167 -8.122 1.00 2.42 C ATOM 292 CG1 ILE A 20 -25.577 -4.144 -8.307 1.00 54.10 C ATOM 293 CG2 ILE A 20 -23.355 -3.839 -9.430 1.00 52.42 C ATOM 294 CD1 ILE A 20 -26.169 -2.752 -8.277 1.00 71.01 C ATOM 0 H ILE A 20 -21.651 -4.833 -7.877 1.00 62.51 H new ATOM 0 HA ILE A 20 -24.047 -5.713 -6.617 1.00 41.24 H new ATOM 0 HB ILE A 20 -23.790 -3.408 -7.387 1.00 2.42 H new ATOM 0 HG12 ILE A 20 -25.826 -4.615 -9.258 1.00 54.10 H new ATOM 0 HG13 ILE A 20 -26.039 -4.744 -7.523 1.00 54.10 H new ATOM 0 HG21 ILE A 20 -23.687 -2.864 -9.788 1.00 52.42 H new ATOM 0 HG22 ILE A 20 -22.277 -3.818 -9.268 1.00 52.42 H new ATOM 0 HG23 ILE A 20 -23.595 -4.599 -10.173 1.00 52.42 H new ATOM 0 HD11 ILE A 20 -27.249 -2.813 -8.414 1.00 71.01 H new ATOM 0 HD12 ILE A 20 -25.951 -2.285 -7.317 1.00 71.01 H new ATOM 0 HD13 ILE A 20 -25.734 -2.154 -9.078 1.00 71.01 H new ATOM 306 N LYS A 21 -23.242 -6.945 -9.542 1.00 64.11 N ATOM 307 CA LYS A 21 -23.574 -7.965 -10.529 1.00 64.43 C ATOM 308 C LYS A 21 -23.851 -9.305 -9.855 1.00 22.21 C ATOM 309 O LYS A 21 -24.917 -9.894 -10.037 1.00 43.42 O ATOM 310 CB LYS A 21 -22.434 -8.117 -11.539 1.00 61.04 C ATOM 311 CG LYS A 21 -22.715 -7.456 -12.878 1.00 13.25 C ATOM 312 CD LYS A 21 -21.492 -6.726 -13.407 1.00 71.32 C ATOM 313 CE LYS A 21 -21.878 -5.636 -14.395 1.00 63.12 C ATOM 314 NZ LYS A 21 -22.746 -4.602 -13.769 1.00 13.54 N ATOM 0 H LYS A 21 -22.327 -6.514 -9.673 1.00 64.11 H new ATOM 0 HA LYS A 21 -24.476 -7.648 -11.053 1.00 64.43 H new ATOM 0 HB2 LYS A 21 -21.525 -7.689 -11.116 1.00 61.04 H new ATOM 0 HB3 LYS A 21 -22.242 -9.178 -11.700 1.00 61.04 H new ATOM 0 HG2 LYS A 21 -23.029 -8.211 -13.599 1.00 13.25 H new ATOM 0 HG3 LYS A 21 -23.542 -6.753 -12.772 1.00 13.25 H new ATOM 0 HD2 LYS A 21 -20.941 -6.286 -12.575 1.00 71.32 H new ATOM 0 HD3 LYS A 21 -20.823 -7.438 -13.891 1.00 71.32 H new ATOM 0 HE2 LYS A 21 -20.976 -5.165 -14.786 1.00 63.12 H new ATOM 0 HE3 LYS A 21 -22.398 -6.082 -15.243 1.00 63.12 H new ATOM 0 HZ1 LYS A 21 -22.512 -3.668 -14.162 1.00 13.54 H new ATOM 0 HZ2 LYS A 21 -23.744 -4.821 -13.966 1.00 13.54 H new ATOM 0 HZ3 LYS A 21 -22.590 -4.594 -12.741 1.00 13.54 H new ATOM 328 N ARG A 22 -22.886 -9.781 -9.075 1.00 3.23 N ATOM 329 CA ARG A 22 -23.027 -11.051 -8.373 1.00 43.11 C ATOM 330 C ARG A 22 -24.283 -11.057 -7.508 1.00 34.35 C ATOM 331 O ARG A 22 -24.859 -12.111 -7.238 1.00 34.44 O ATOM 332 CB ARG A 22 -21.796 -11.318 -7.505 1.00 45.03 C ATOM 333 CG ARG A 22 -21.577 -10.275 -6.421 1.00 62.51 C ATOM 334 CD ARG A 22 -20.663 -10.797 -5.323 1.00 34.02 C ATOM 335 NE ARG A 22 -19.288 -10.334 -5.488 1.00 54.54 N ATOM 336 CZ ARG A 22 -18.286 -10.712 -4.704 1.00 23.14 C ATOM 337 NH1 ARG A 22 -18.504 -11.556 -3.705 1.00 3.04 N ATOM 338 NH2 ARG A 22 -17.062 -10.247 -4.918 1.00 2.41 N ATOM 0 H ARG A 22 -21.998 -9.306 -8.913 1.00 3.23 H new ATOM 0 HA ARG A 22 -23.116 -11.841 -9.118 1.00 43.11 H new ATOM 0 HB2 ARG A 22 -21.896 -12.298 -7.039 1.00 45.03 H new ATOM 0 HB3 ARG A 22 -20.913 -11.357 -8.143 1.00 45.03 H new ATOM 0 HG2 ARG A 22 -21.143 -9.377 -6.861 1.00 62.51 H new ATOM 0 HG3 ARG A 22 -22.537 -9.988 -5.991 1.00 62.51 H new ATOM 0 HD2 ARG A 22 -21.040 -10.473 -4.353 1.00 34.02 H new ATOM 0 HD3 ARG A 22 -20.681 -11.887 -5.324 1.00 34.02 H new ATOM 0 HE ARG A 22 -19.086 -9.684 -6.248 1.00 54.54 H new ATOM 0 HH11 ARG A 22 -19.443 -11.916 -3.538 1.00 3.04 H new ATOM 0 HH12 ARG A 22 -17.732 -11.845 -3.104 1.00 3.04 H new ATOM 0 HH21 ARG A 22 -16.890 -9.598 -5.686 1.00 2.41 H new ATOM 0 HH22 ARG A 22 -16.293 -10.538 -4.315 1.00 2.41 H new ATOM 352 N LYS A 23 -24.703 -9.873 -7.075 1.00 33.34 N ATOM 353 CA LYS A 23 -25.892 -9.741 -6.240 1.00 44.32 C ATOM 354 C LYS A 23 -27.108 -10.357 -6.924 1.00 0.02 C ATOM 355 O LYS A 23 -27.760 -11.242 -6.371 1.00 34.35 O ATOM 356 CB LYS A 23 -26.160 -8.266 -5.930 1.00 31.41 C ATOM 357 CG LYS A 23 -26.937 -8.047 -4.643 1.00 64.31 C ATOM 358 CD LYS A 23 -26.050 -8.218 -3.421 1.00 10.21 C ATOM 359 CE LYS A 23 -25.385 -6.908 -3.028 1.00 3.22 C ATOM 360 NZ LYS A 23 -26.375 -5.905 -2.546 1.00 70.40 N ATOM 0 H LYS A 23 -24.238 -8.991 -7.288 1.00 33.34 H new ATOM 0 HA LYS A 23 -25.713 -10.276 -5.307 1.00 44.32 H new ATOM 0 HB2 LYS A 23 -25.208 -7.738 -5.865 1.00 31.41 H new ATOM 0 HB3 LYS A 23 -26.713 -7.824 -6.759 1.00 31.41 H new ATOM 0 HG2 LYS A 23 -27.369 -7.046 -4.643 1.00 64.31 H new ATOM 0 HG3 LYS A 23 -27.767 -8.752 -4.593 1.00 64.31 H new ATOM 0 HD2 LYS A 23 -26.645 -8.590 -2.587 1.00 10.21 H new ATOM 0 HD3 LYS A 23 -25.286 -8.968 -3.627 1.00 10.21 H new ATOM 0 HE2 LYS A 23 -24.648 -7.095 -2.247 1.00 3.22 H new ATOM 0 HE3 LYS A 23 -24.846 -6.503 -3.885 1.00 3.22 H new ATOM 0 HZ1 LYS A 23 -25.896 -5.207 -1.942 1.00 70.40 H new ATOM 0 HZ2 LYS A 23 -26.804 -5.421 -3.361 1.00 70.40 H new ATOM 0 HZ3 LYS A 23 -27.117 -6.385 -1.998 1.00 70.40 H new