USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 4 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0014) USER MOD Single : A 5 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 -11.329 -2.223 14.714 1.00 74.21 N ATOM 24 CA ARG A 2 -11.749 -1.968 13.342 1.00 45.15 C ATOM 25 C ARG A 2 -10.545 -1.667 12.453 1.00 15.40 C ATOM 26 O ARG A 2 -10.692 -1.142 11.349 1.00 1.12 O ATOM 27 CB ARG A 2 -12.736 -0.800 13.295 1.00 34.51 C ATOM 28 CG ARG A 2 -14.169 -1.202 13.605 1.00 5.31 C ATOM 29 CD ARG A 2 -15.159 -0.453 12.726 1.00 21.43 C ATOM 30 NE ARG A 2 -15.076 0.993 12.917 1.00 35.33 N ATOM 31 CZ ARG A 2 -15.851 1.863 12.281 1.00 62.13 C ATOM 32 NH1 ARG A 2 -16.762 1.437 11.416 1.00 34.21 N ATOM 33 NH2 ARG A 2 -15.716 3.163 12.507 1.00 12.15 N ATOM 0 HA ARG A 2 -12.242 -2.865 12.967 1.00 45.15 H new ATOM 0 HB2 ARG A 2 -12.419 -0.038 14.007 1.00 34.51 H new ATOM 0 HB3 ARG A 2 -12.701 -0.345 12.305 1.00 34.51 H new ATOM 0 HG2 ARG A 2 -14.288 -2.275 13.456 1.00 5.31 H new ATOM 0 HG3 ARG A 2 -14.386 -1.000 14.654 1.00 5.31 H new ATOM 0 HD2 ARG A 2 -14.968 -0.692 11.680 1.00 21.43 H new ATOM 0 HD3 ARG A 2 -16.171 -0.791 12.950 1.00 21.43 H new ATOM 0 HE ARG A 2 -14.385 1.354 13.575 1.00 35.33 H new ATOM 0 HH11 ARG A 2 -16.869 0.438 11.238 1.00 34.21 H new ATOM 0 HH12 ARG A 2 -17.356 2.108 10.929 1.00 34.21 H new ATOM 0 HH21 ARG A 2 -15.016 3.495 13.170 1.00 12.15 H new ATOM 0 HH22 ARG A 2 -16.312 3.830 12.018 1.00 12.15 H new ATOM 47 N PHE A 3 -9.356 -2.002 12.942 1.00 53.54 N ATOM 48 CA PHE A 3 -8.128 -1.766 12.193 1.00 2.40 C ATOM 49 C PHE A 3 -8.090 -2.616 10.926 1.00 14.23 C ATOM 50 O PHE A 3 -7.425 -2.268 9.950 1.00 14.41 O ATOM 51 CB PHE A 3 -6.908 -2.074 13.063 1.00 30.23 C ATOM 52 CG PHE A 3 -6.687 -3.543 13.286 1.00 24.53 C ATOM 53 CD1 PHE A 3 -5.931 -4.286 12.394 1.00 73.13 C ATOM 54 CD2 PHE A 3 -7.233 -4.180 14.389 1.00 31.21 C ATOM 55 CE1 PHE A 3 -5.727 -5.638 12.596 1.00 23.21 C ATOM 56 CE2 PHE A 3 -7.031 -5.531 14.597 1.00 61.23 C ATOM 57 CZ PHE A 3 -6.276 -6.261 13.699 1.00 11.42 C ATOM 0 H PHE A 3 -9.217 -2.438 13.854 1.00 53.54 H new ATOM 0 HA PHE A 3 -8.105 -0.715 11.905 1.00 2.40 H new ATOM 0 HB2 PHE A 3 -6.021 -1.648 12.595 1.00 30.23 H new ATOM 0 HB3 PHE A 3 -7.026 -1.582 14.028 1.00 30.23 H new ATOM 0 HD1 PHE A 3 -5.496 -3.803 11.531 1.00 73.13 H new ATOM 0 HD2 PHE A 3 -7.823 -3.614 15.094 1.00 31.21 H new ATOM 0 HE1 PHE A 3 -5.138 -6.207 11.891 1.00 23.21 H new ATOM 0 HE2 PHE A 3 -7.463 -6.016 15.460 1.00 61.23 H new ATOM 0 HZ PHE A 3 -6.116 -7.317 13.860 1.00 11.42 H new ATOM 67 N LYS A 4 -8.810 -3.733 10.949 1.00 25.32 N ATOM 68 CA LYS A 4 -8.861 -4.633 9.805 1.00 73.24 C ATOM 69 C LYS A 4 -9.225 -3.875 8.531 1.00 73.41 C ATOM 70 O LYS A 4 -8.705 -4.165 7.454 1.00 44.44 O ATOM 71 CB LYS A 4 -9.877 -5.750 10.053 1.00 72.30 C ATOM 72 CG LYS A 4 -9.293 -7.146 9.918 1.00 10.54 C ATOM 73 CD LYS A 4 -9.191 -7.569 8.462 1.00 45.31 C ATOM 74 CE LYS A 4 -8.747 -9.018 8.332 1.00 43.22 C ATOM 75 NZ LYS A 4 -8.760 -9.477 6.915 1.00 13.22 N ATOM 0 H LYS A 4 -9.366 -4.036 11.749 1.00 25.32 H new ATOM 0 HA LYS A 4 -7.872 -5.072 9.676 1.00 73.24 H new ATOM 0 HB2 LYS A 4 -10.294 -5.635 11.054 1.00 72.30 H new ATOM 0 HB3 LYS A 4 -10.703 -5.641 9.350 1.00 72.30 H new ATOM 0 HG2 LYS A 4 -8.304 -7.174 10.376 1.00 10.54 H new ATOM 0 HG3 LYS A 4 -9.916 -7.856 10.461 1.00 10.54 H new ATOM 0 HD2 LYS A 4 -10.158 -7.439 7.976 1.00 45.31 H new ATOM 0 HD3 LYS A 4 -8.483 -6.923 7.943 1.00 45.31 H new ATOM 0 HE2 LYS A 4 -7.742 -9.128 8.740 1.00 43.22 H new ATOM 0 HE3 LYS A 4 -9.404 -9.654 8.926 1.00 43.22 H new ATOM 0 HZ1 LYS A 4 -8.468 -10.474 6.870 1.00 13.22 H new ATOM 0 HZ2 LYS A 4 -9.720 -9.380 6.527 1.00 13.22 H new ATOM 0 HZ3 LYS A 4 -8.101 -8.898 6.356 1.00 13.22 H new ATOM 89 N LYS A 5 -10.121 -2.903 8.663 1.00 34.11 N ATOM 90 CA LYS A 5 -10.553 -2.101 7.525 1.00 53.13 C ATOM 91 C LYS A 5 -9.428 -1.191 7.043 1.00 11.53 C ATOM 92 O LYS A 5 -9.323 -0.894 5.853 1.00 64.01 O ATOM 93 CB LYS A 5 -11.777 -1.263 7.900 1.00 35.04 C ATOM 94 CG LYS A 5 -13.099 -1.967 7.644 1.00 1.02 C ATOM 95 CD LYS A 5 -13.462 -2.903 8.785 1.00 0.10 C ATOM 96 CE LYS A 5 -14.931 -3.295 8.737 1.00 65.14 C ATOM 97 NZ LYS A 5 -15.251 -4.367 9.720 1.00 31.22 N ATOM 0 H LYS A 5 -10.562 -2.652 9.548 1.00 34.11 H new ATOM 0 HA LYS A 5 -10.820 -2.779 6.715 1.00 53.13 H new ATOM 0 HB2 LYS A 5 -11.715 -0.997 8.955 1.00 35.04 H new ATOM 0 HB3 LYS A 5 -11.756 -0.331 7.335 1.00 35.04 H new ATOM 0 HG2 LYS A 5 -13.888 -1.226 7.515 1.00 1.02 H new ATOM 0 HG3 LYS A 5 -13.037 -2.532 6.714 1.00 1.02 H new ATOM 0 HD2 LYS A 5 -12.843 -3.799 8.733 1.00 0.10 H new ATOM 0 HD3 LYS A 5 -13.244 -2.420 9.737 1.00 0.10 H new ATOM 0 HE2 LYS A 5 -15.547 -2.419 8.941 1.00 65.14 H new ATOM 0 HE3 LYS A 5 -15.183 -3.636 7.733 1.00 65.14 H new ATOM 0 HZ1 LYS A 5 -16.261 -4.606 9.656 1.00 31.22 H new ATOM 0 HZ2 LYS A 5 -14.681 -5.212 9.510 1.00 31.22 H new ATOM 0 HZ3 LYS A 5 -15.034 -4.033 10.681 1.00 31.22 H new ATOM 111 N PHE A 6 -8.589 -0.751 7.974 1.00 14.34 N ATOM 112 CA PHE A 6 -7.472 0.127 7.645 1.00 60.12 C ATOM 113 C PHE A 6 -6.428 -0.612 6.812 1.00 70.33 C ATOM 114 O PHE A 6 -5.868 -0.059 5.865 1.00 72.50 O ATOM 115 CB PHE A 6 -6.829 0.673 8.922 1.00 73.54 C ATOM 116 CG PHE A 6 -5.557 1.431 8.676 1.00 74.14 C ATOM 117 CD1 PHE A 6 -5.522 2.476 7.767 1.00 73.24 C ATOM 118 CD2 PHE A 6 -4.395 1.100 9.354 1.00 35.40 C ATOM 119 CE1 PHE A 6 -4.353 3.175 7.537 1.00 31.21 C ATOM 120 CE2 PHE A 6 -3.222 1.796 9.130 1.00 73.10 C ATOM 121 CZ PHE A 6 -3.202 2.836 8.221 1.00 64.41 C ATOM 0 H PHE A 6 -8.661 -0.988 8.963 1.00 14.34 H new ATOM 0 HA PHE A 6 -7.858 0.960 7.058 1.00 60.12 H new ATOM 0 HB2 PHE A 6 -7.540 1.327 9.426 1.00 73.54 H new ATOM 0 HB3 PHE A 6 -6.623 -0.156 9.599 1.00 73.54 H new ATOM 0 HD1 PHE A 6 -6.420 2.747 7.232 1.00 73.24 H new ATOM 0 HD2 PHE A 6 -4.406 0.288 10.066 1.00 35.40 H new ATOM 0 HE1 PHE A 6 -4.339 3.985 6.823 1.00 31.21 H new ATOM 0 HE2 PHE A 6 -2.323 1.527 9.665 1.00 73.10 H new ATOM 0 HZ PHE A 6 -2.288 3.383 8.045 1.00 64.41 H new ATOM 131 N PHE A 7 -6.172 -1.866 7.173 1.00 4.21 N ATOM 132 CA PHE A 7 -5.194 -2.681 6.461 1.00 4.33 C ATOM 133 C PHE A 7 -5.474 -2.679 4.961 1.00 22.53 C ATOM 134 O PHE A 7 -4.595 -2.375 4.154 1.00 71.50 O ATOM 135 CB PHE A 7 -5.211 -4.115 6.993 1.00 32.05 C ATOM 136 CG PHE A 7 -4.324 -5.051 6.224 1.00 62.02 C ATOM 137 CD1 PHE A 7 -2.981 -4.761 6.041 1.00 74.30 C ATOM 138 CD2 PHE A 7 -4.832 -6.220 5.681 1.00 53.00 C ATOM 139 CE1 PHE A 7 -2.162 -5.620 5.333 1.00 74.21 C ATOM 140 CE2 PHE A 7 -4.018 -7.083 4.973 1.00 71.00 C ATOM 141 CZ PHE A 7 -2.682 -6.782 4.798 1.00 40.24 C ATOM 0 H PHE A 7 -6.628 -2.339 7.953 1.00 4.21 H new ATOM 0 HA PHE A 7 -4.207 -2.250 6.629 1.00 4.33 H new ATOM 0 HB2 PHE A 7 -4.901 -4.110 8.038 1.00 32.05 H new ATOM 0 HB3 PHE A 7 -6.233 -4.492 6.966 1.00 32.05 H new ATOM 0 HD1 PHE A 7 -2.570 -3.853 6.457 1.00 74.30 H new ATOM 0 HD2 PHE A 7 -5.877 -6.459 5.813 1.00 53.00 H new ATOM 0 HE1 PHE A 7 -1.117 -5.383 5.198 1.00 74.21 H new ATOM 0 HE2 PHE A 7 -4.426 -7.992 4.557 1.00 71.00 H new ATOM 0 HZ PHE A 7 -2.044 -7.455 4.243 1.00 40.24 H new ATOM 151 N LYS A 8 -6.704 -3.022 4.595 1.00 71.12 N ATOM 152 CA LYS A 8 -7.102 -3.061 3.193 1.00 10.31 C ATOM 153 C LYS A 8 -6.878 -1.707 2.526 1.00 33.40 C ATOM 154 O LYS A 8 -6.670 -1.627 1.315 1.00 21.14 O ATOM 155 CB LYS A 8 -8.573 -3.465 3.070 1.00 71.22 C ATOM 156 CG LYS A 8 -8.924 -4.724 3.843 1.00 75.24 C ATOM 157 CD LYS A 8 -8.061 -5.900 3.416 1.00 45.14 C ATOM 158 CE LYS A 8 -8.689 -7.226 3.814 1.00 63.12 C ATOM 159 NZ LYS A 8 -8.930 -8.102 2.634 1.00 31.40 N ATOM 0 H LYS A 8 -7.443 -3.277 5.250 1.00 71.12 H new ATOM 0 HA LYS A 8 -6.484 -3.803 2.686 1.00 10.31 H new ATOM 0 HB2 LYS A 8 -9.197 -2.645 3.425 1.00 71.22 H new ATOM 0 HB3 LYS A 8 -8.813 -3.616 2.018 1.00 71.22 H new ATOM 0 HG2 LYS A 8 -8.794 -4.545 4.910 1.00 75.24 H new ATOM 0 HG3 LYS A 8 -9.975 -4.967 3.686 1.00 75.24 H new ATOM 0 HD2 LYS A 8 -7.918 -5.874 2.336 1.00 45.14 H new ATOM 0 HD3 LYS A 8 -7.074 -5.813 3.871 1.00 45.14 H new ATOM 0 HE2 LYS A 8 -8.036 -7.739 4.520 1.00 63.12 H new ATOM 0 HE3 LYS A 8 -9.632 -7.041 4.328 1.00 63.12 H new ATOM 0 HZ1 LYS A 8 -9.359 -8.996 2.947 1.00 31.40 H new ATOM 0 HZ2 LYS A 8 -9.573 -7.623 1.972 1.00 31.40 H new ATOM 0 HZ3 LYS A 8 -8.027 -8.299 2.158 1.00 31.40 H new ATOM 173 N LYS A 9 -6.921 -0.646 3.324 1.00 5.32 N ATOM 174 CA LYS A 9 -6.720 0.705 2.812 1.00 32.14 C ATOM 175 C LYS A 9 -5.236 0.996 2.613 1.00 21.04 C ATOM 176 O LYS A 9 -4.847 1.663 1.654 1.00 34.24 O ATOM 177 CB LYS A 9 -7.327 1.731 3.772 1.00 75.41 C ATOM 178 CG LYS A 9 -7.504 3.109 3.157 1.00 62.22 C ATOM 179 CD LYS A 9 -6.308 4.003 3.441 1.00 12.23 C ATOM 180 CE LYS A 9 -6.664 5.116 4.415 1.00 75.52 C ATOM 181 NZ LYS A 9 -5.623 6.180 4.447 1.00 20.41 N ATOM 0 H LYS A 9 -7.093 -0.695 4.328 1.00 5.32 H new ATOM 0 HA LYS A 9 -7.220 0.779 1.846 1.00 32.14 H new ATOM 0 HB2 LYS A 9 -8.296 1.368 4.114 1.00 75.41 H new ATOM 0 HB3 LYS A 9 -6.689 1.814 4.652 1.00 75.41 H new ATOM 0 HG2 LYS A 9 -7.640 3.013 2.080 1.00 62.22 H new ATOM 0 HG3 LYS A 9 -8.408 3.572 3.553 1.00 62.22 H new ATOM 0 HD2 LYS A 9 -5.494 3.405 3.852 1.00 12.23 H new ATOM 0 HD3 LYS A 9 -5.946 4.436 2.508 1.00 12.23 H new ATOM 0 HE2 LYS A 9 -7.622 5.553 4.132 1.00 75.52 H new ATOM 0 HE3 LYS A 9 -6.787 4.698 5.414 1.00 75.52 H new ATOM 0 HZ1 LYS A 9 -5.903 6.919 5.122 1.00 20.41 H new ATOM 0 HZ2 LYS A 9 -4.715 5.768 4.741 1.00 20.41 H new ATOM 0 HZ3 LYS A 9 -5.523 6.597 3.499 1.00 20.41 H new ATOM 195 N VAL A 10 -4.411 0.492 3.525 1.00 70.30 N ATOM 196 CA VAL A 10 -2.969 0.695 3.448 1.00 4.35 C ATOM 197 C VAL A 10 -2.387 0.036 2.203 1.00 2.22 C ATOM 198 O VAL A 10 -1.370 0.479 1.670 1.00 42.12 O ATOM 199 CB VAL A 10 -2.256 0.136 4.693 1.00 21.33 C ATOM 200 CG1 VAL A 10 -0.799 0.574 4.716 1.00 64.30 C ATOM 201 CG2 VAL A 10 -2.973 0.576 5.960 1.00 23.33 C ATOM 0 H VAL A 10 -4.717 -0.060 4.326 1.00 70.30 H new ATOM 0 HA VAL A 10 -2.803 1.771 3.397 1.00 4.35 H new ATOM 0 HB VAL A 10 -2.283 -0.953 4.647 1.00 21.33 H new ATOM 0 HG11 VAL A 10 -0.311 0.169 5.603 1.00 64.30 H new ATOM 0 HG12 VAL A 10 -0.294 0.204 3.824 1.00 64.30 H new ATOM 0 HG13 VAL A 10 -0.747 1.663 4.738 1.00 64.30 H new ATOM 0 HG21 VAL A 10 -2.455 0.172 6.830 1.00 23.33 H new ATOM 0 HG22 VAL A 10 -2.980 1.665 6.015 1.00 23.33 H new ATOM 0 HG23 VAL A 10 -3.999 0.207 5.944 1.00 23.33 H new ATOM 211 N LYS A 11 -3.039 -1.027 1.743 1.00 65.12 N ATOM 212 CA LYS A 11 -2.588 -1.749 0.559 1.00 4.34 C ATOM 213 C LYS A 11 -2.557 -0.830 -0.659 1.00 21.44 C ATOM 214 O LYS A 11 -1.732 -1.000 -1.557 1.00 31.14 O ATOM 215 CB LYS A 11 -3.504 -2.944 0.285 1.00 31.43 C ATOM 216 CG LYS A 11 -3.462 -4.002 1.375 1.00 14.40 C ATOM 217 CD LYS A 11 -4.580 -5.018 1.207 1.00 55.53 C ATOM 218 CE LYS A 11 -4.296 -5.975 0.060 1.00 71.32 C ATOM 219 NZ LYS A 11 -5.502 -6.762 -0.318 1.00 55.15 N ATOM 0 H LYS A 11 -3.882 -1.408 2.173 1.00 65.12 H new ATOM 0 HA LYS A 11 -1.577 -2.110 0.747 1.00 4.34 H new ATOM 0 HB2 LYS A 11 -4.528 -2.589 0.174 1.00 31.43 H new ATOM 0 HB3 LYS A 11 -3.220 -3.399 -0.664 1.00 31.43 H new ATOM 0 HG2 LYS A 11 -2.499 -4.512 1.352 1.00 14.40 H new ATOM 0 HG3 LYS A 11 -3.546 -3.524 2.351 1.00 14.40 H new ATOM 0 HD2 LYS A 11 -4.702 -5.582 2.131 1.00 55.53 H new ATOM 0 HD3 LYS A 11 -5.521 -4.499 1.024 1.00 55.53 H new ATOM 0 HE2 LYS A 11 -3.945 -5.412 -0.804 1.00 71.32 H new ATOM 0 HE3 LYS A 11 -3.493 -6.655 0.345 1.00 71.32 H new ATOM 0 HZ1 LYS A 11 -5.267 -7.402 -1.103 1.00 55.15 H new ATOM 0 HZ2 LYS A 11 -5.823 -7.320 0.499 1.00 55.15 H new ATOM 0 HZ3 LYS A 11 -6.260 -6.115 -0.614 1.00 55.15 H new ATOM 233 N LYS A 12 -3.460 0.145 -0.682 1.00 24.51 N ATOM 234 CA LYS A 12 -3.533 1.093 -1.787 1.00 51.13 C ATOM 235 C LYS A 12 -2.442 2.152 -1.671 1.00 33.10 C ATOM 236 O LYS A 12 -1.724 2.426 -2.633 1.00 52.23 O ATOM 237 CB LYS A 12 -4.909 1.764 -1.819 1.00 21.00 C ATOM 238 CG LYS A 12 -5.975 0.932 -2.509 1.00 14.35 C ATOM 239 CD LYS A 12 -6.900 1.797 -3.350 1.00 63.22 C ATOM 240 CE LYS A 12 -6.717 1.527 -4.836 1.00 32.42 C ATOM 241 NZ LYS A 12 -7.850 0.741 -5.399 1.00 63.44 N ATOM 0 H LYS A 12 -4.151 0.299 0.052 1.00 24.51 H new ATOM 0 HA LYS A 12 -3.381 0.542 -2.715 1.00 51.13 H new ATOM 0 HB2 LYS A 12 -5.227 1.971 -0.797 1.00 21.00 H new ATOM 0 HB3 LYS A 12 -4.824 2.724 -2.327 1.00 21.00 H new ATOM 0 HG2 LYS A 12 -5.500 0.183 -3.143 1.00 14.35 H new ATOM 0 HG3 LYS A 12 -6.558 0.394 -1.762 1.00 14.35 H new ATOM 0 HD2 LYS A 12 -7.935 1.605 -3.069 1.00 63.22 H new ATOM 0 HD3 LYS A 12 -6.704 2.849 -3.143 1.00 63.22 H new ATOM 0 HE2 LYS A 12 -6.631 2.474 -5.369 1.00 32.42 H new ATOM 0 HE3 LYS A 12 -5.784 0.985 -4.995 1.00 32.42 H new ATOM 0 HZ1 LYS A 12 -7.689 0.577 -6.413 1.00 63.44 H new ATOM 0 HZ2 LYS A 12 -7.917 -0.173 -4.907 1.00 63.44 H new ATOM 0 HZ3 LYS A 12 -8.737 1.269 -5.270 1.00 63.44 H new ATOM 255 N SER A 13 -2.321 2.743 -0.487 1.00 30.13 N ATOM 256 CA SER A 13 -1.317 3.773 -0.245 1.00 54.44 C ATOM 257 C SER A 13 0.091 3.204 -0.385 1.00 51.01 C ATOM 258 O SER A 13 0.904 3.711 -1.157 1.00 2.52 O ATOM 259 CB SER A 13 -1.500 4.376 1.149 1.00 12.31 C ATOM 260 OG SER A 13 -0.262 4.815 1.681 1.00 5.01 O ATOM 0 H SER A 13 -2.906 2.526 0.320 1.00 30.13 H new ATOM 0 HA SER A 13 -1.449 4.556 -0.992 1.00 54.44 H new ATOM 0 HB2 SER A 13 -2.195 5.214 1.098 1.00 12.31 H new ATOM 0 HB3 SER A 13 -1.943 3.635 1.814 1.00 12.31 H new ATOM 0 HG SER A 13 -0.406 5.198 2.572 1.00 5.01 H new ATOM 266 N VAL A 14 0.371 2.145 0.368 1.00 50.15 N ATOM 267 CA VAL A 14 1.681 1.504 0.327 1.00 74.44 C ATOM 268 C VAL A 14 2.018 1.029 -1.082 1.00 10.34 C ATOM 269 O VAL A 14 3.181 1.018 -1.483 1.00 61.34 O ATOM 270 CB VAL A 14 1.748 0.305 1.291 1.00 71.51 C ATOM 271 CG1 VAL A 14 3.001 -0.517 1.034 1.00 62.25 C ATOM 272 CG2 VAL A 14 1.698 0.778 2.735 1.00 0.51 C ATOM 0 H VAL A 14 -0.290 1.713 1.013 1.00 50.15 H new ATOM 0 HA VAL A 14 2.410 2.253 0.638 1.00 74.44 H new ATOM 0 HB VAL A 14 0.881 -0.331 1.112 1.00 71.51 H new ATOM 0 HG11 VAL A 14 3.031 -1.360 1.725 1.00 62.25 H new ATOM 0 HG12 VAL A 14 2.989 -0.888 0.009 1.00 62.25 H new ATOM 0 HG13 VAL A 14 3.882 0.107 1.184 1.00 62.25 H new ATOM 0 HG21 VAL A 14 1.746 -0.083 3.402 1.00 0.51 H new ATOM 0 HG22 VAL A 14 2.544 1.437 2.931 1.00 0.51 H new ATOM 0 HG23 VAL A 14 0.768 1.319 2.909 1.00 0.51 H new ATOM 282 N LYS A 15 0.992 0.640 -1.830 1.00 55.40 N ATOM 283 CA LYS A 15 1.177 0.166 -3.196 1.00 53.15 C ATOM 284 C LYS A 15 2.000 1.158 -4.010 1.00 2.42 C ATOM 285 O LYS A 15 2.957 0.781 -4.686 1.00 72.30 O ATOM 286 CB LYS A 15 -0.181 -0.059 -3.868 1.00 62.34 C ATOM 287 CG LYS A 15 -0.497 -1.522 -4.124 1.00 51.24 C ATOM 288 CD LYS A 15 -1.862 -1.693 -4.772 1.00 44.42 C ATOM 289 CE LYS A 15 -2.252 -3.159 -4.872 1.00 51.31 C ATOM 290 NZ LYS A 15 -3.699 -3.327 -5.181 1.00 74.41 N ATOM 0 H LYS A 15 0.023 0.644 -1.513 1.00 55.40 H new ATOM 0 HA LYS A 15 1.717 -0.780 -3.155 1.00 53.15 H new ATOM 0 HB2 LYS A 15 -0.963 0.369 -3.240 1.00 62.34 H new ATOM 0 HB3 LYS A 15 -0.202 0.480 -4.815 1.00 62.34 H new ATOM 0 HG2 LYS A 15 0.269 -1.953 -4.768 1.00 51.24 H new ATOM 0 HG3 LYS A 15 -0.469 -2.071 -3.183 1.00 51.24 H new ATOM 0 HD2 LYS A 15 -2.611 -1.155 -4.191 1.00 44.42 H new ATOM 0 HD3 LYS A 15 -1.851 -1.250 -5.768 1.00 44.42 H new ATOM 0 HE2 LYS A 15 -1.657 -3.641 -5.647 1.00 51.31 H new ATOM 0 HE3 LYS A 15 -2.020 -3.662 -3.933 1.00 51.31 H new ATOM 0 HZ1 LYS A 15 -3.926 -4.340 -5.241 1.00 74.41 H new ATOM 0 HZ2 LYS A 15 -4.268 -2.889 -4.429 1.00 74.41 H new ATOM 0 HZ3 LYS A 15 -3.915 -2.869 -6.090 1.00 74.41 H new ATOM 304 N LYS A 16 1.624 2.431 -3.939 1.00 54.33 N ATOM 305 CA LYS A 16 2.329 3.479 -4.666 1.00 42.21 C ATOM 306 C LYS A 16 3.763 3.618 -4.167 1.00 61.00 C ATOM 307 O LYS A 16 4.668 3.952 -4.932 1.00 40.23 O ATOM 308 CB LYS A 16 1.595 4.814 -4.518 1.00 51.14 C ATOM 309 CG LYS A 16 0.227 4.833 -5.181 1.00 23.34 C ATOM 310 CD LYS A 16 -0.191 6.245 -5.554 1.00 41.10 C ATOM 311 CE LYS A 16 -1.092 6.858 -4.493 1.00 2.40 C ATOM 312 NZ LYS A 16 -1.115 8.346 -4.579 1.00 30.44 N ATOM 0 H LYS A 16 0.834 2.761 -3.385 1.00 54.33 H new ATOM 0 HA LYS A 16 2.355 3.200 -5.719 1.00 42.21 H new ATOM 0 HB2 LYS A 16 1.479 5.040 -3.458 1.00 51.14 H new ATOM 0 HB3 LYS A 16 2.209 5.606 -4.947 1.00 51.14 H new ATOM 0 HG2 LYS A 16 0.246 4.210 -6.075 1.00 23.34 H new ATOM 0 HG3 LYS A 16 -0.512 4.400 -4.506 1.00 23.34 H new ATOM 0 HD2 LYS A 16 0.696 6.866 -5.683 1.00 41.10 H new ATOM 0 HD3 LYS A 16 -0.712 6.230 -6.511 1.00 41.10 H new ATOM 0 HE2 LYS A 16 -2.105 6.472 -4.609 1.00 2.40 H new ATOM 0 HE3 LYS A 16 -0.747 6.556 -3.504 1.00 2.40 H new ATOM 0 HZ1 LYS A 16 -1.740 8.727 -3.840 1.00 30.44 H new ATOM 0 HZ2 LYS A 16 -0.153 8.716 -4.444 1.00 30.44 H new ATOM 0 HZ3 LYS A 16 -1.469 8.634 -5.514 1.00 30.44 H new ATOM 326 N ARG A 17 3.964 3.358 -2.879 1.00 62.41 N ATOM 327 CA ARG A 17 5.289 3.453 -2.277 1.00 42.15 C ATOM 328 C ARG A 17 6.254 2.465 -2.927 1.00 54.32 C ATOM 329 O ARG A 17 7.289 2.856 -3.468 1.00 72.24 O ATOM 330 CB ARG A 17 5.209 3.190 -0.773 1.00 2.32 C ATOM 331 CG ARG A 17 5.747 4.333 0.073 1.00 13.05 C ATOM 332 CD ARG A 17 4.877 5.575 -0.049 1.00 25.10 C ATOM 333 NE ARG A 17 5.155 6.543 1.008 1.00 0.13 N ATOM 334 CZ ARG A 17 4.733 7.802 0.979 1.00 0.51 C ATOM 335 NH1 ARG A 17 4.018 8.243 -0.047 1.00 64.00 N ATOM 336 NH2 ARG A 17 5.025 8.625 1.979 1.00 21.31 N ATOM 0 H ARG A 17 3.226 3.080 -2.232 1.00 62.41 H new ATOM 0 HA ARG A 17 5.664 4.463 -2.443 1.00 42.15 H new ATOM 0 HB2 ARG A 17 4.170 3.004 -0.500 1.00 2.32 H new ATOM 0 HB3 ARG A 17 5.767 2.283 -0.541 1.00 2.32 H new ATOM 0 HG2 ARG A 17 5.796 4.023 1.117 1.00 13.05 H new ATOM 0 HG3 ARG A 17 6.765 4.569 -0.237 1.00 13.05 H new ATOM 0 HD2 ARG A 17 5.044 6.041 -1.020 1.00 25.10 H new ATOM 0 HD3 ARG A 17 3.826 5.287 -0.010 1.00 25.10 H new ATOM 0 HE ARG A 17 5.703 6.236 1.812 1.00 0.13 H new ATOM 0 HH11 ARG A 17 3.790 7.615 -0.818 1.00 64.00 H new ATOM 0 HH12 ARG A 17 3.696 9.211 -0.066 1.00 64.00 H new ATOM 0 HH21 ARG A 17 5.574 8.291 2.771 1.00 21.31 H new ATOM 0 HH22 ARG A 17 4.700 9.592 1.955 1.00 21.31 H new ATOM 350 N LEU A 18 5.907 1.184 -2.870 1.00 13.25 N ATOM 351 CA LEU A 18 6.741 0.139 -3.451 1.00 61.43 C ATOM 352 C LEU A 18 6.758 0.240 -4.974 1.00 31.22 C ATOM 353 O LEU A 18 7.710 -0.193 -5.624 1.00 52.43 O ATOM 354 CB LEU A 18 6.237 -1.241 -3.025 1.00 61.25 C ATOM 355 CG LEU A 18 6.671 -1.716 -1.639 1.00 12.20 C ATOM 356 CD1 LEU A 18 5.513 -2.391 -0.920 1.00 24.41 C ATOM 357 CD2 LEU A 18 7.858 -2.661 -1.746 1.00 45.14 C ATOM 0 H LEU A 18 5.053 0.844 -2.427 1.00 13.25 H new ATOM 0 HA LEU A 18 7.758 0.275 -3.085 1.00 61.43 H new ATOM 0 HB2 LEU A 18 5.148 -1.234 -3.060 1.00 61.25 H new ATOM 0 HB3 LEU A 18 6.575 -1.972 -3.760 1.00 61.25 H new ATOM 0 HG LEU A 18 6.976 -0.846 -1.057 1.00 12.20 H new ATOM 0 HD11 LEU A 18 5.840 -2.723 0.065 1.00 24.41 H new ATOM 0 HD12 LEU A 18 4.691 -1.684 -0.810 1.00 24.41 H new ATOM 0 HD13 LEU A 18 5.177 -3.251 -1.499 1.00 24.41 H new ATOM 0 HD21 LEU A 18 8.153 -2.989 -0.749 1.00 45.14 H new ATOM 0 HD22 LEU A 18 7.580 -3.528 -2.346 1.00 45.14 H new ATOM 0 HD23 LEU A 18 8.693 -2.145 -2.220 1.00 45.14 H new ATOM 369 N LYS A 19 5.701 0.816 -5.535 1.00 73.54 N ATOM 370 CA LYS A 19 5.593 0.977 -6.980 1.00 63.43 C ATOM 371 C LYS A 19 6.841 1.649 -7.546 1.00 0.10 C ATOM 372 O LYS A 19 7.257 1.363 -8.668 1.00 45.33 O ATOM 373 CB LYS A 19 4.353 1.801 -7.331 1.00 53.02 C ATOM 374 CG LYS A 19 4.104 1.920 -8.825 1.00 33.50 C ATOM 375 CD LYS A 19 2.808 2.657 -9.117 1.00 61.24 C ATOM 376 CE LYS A 19 2.089 2.064 -10.320 1.00 5.31 C ATOM 377 NZ LYS A 19 1.185 3.055 -10.968 1.00 42.04 N ATOM 0 H LYS A 19 4.906 1.180 -5.010 1.00 73.54 H new ATOM 0 HA LYS A 19 5.501 -0.013 -7.426 1.00 63.43 H new ATOM 0 HB2 LYS A 19 3.481 1.347 -6.861 1.00 53.02 H new ATOM 0 HB3 LYS A 19 4.459 2.800 -6.908 1.00 53.02 H new ATOM 0 HG2 LYS A 19 4.936 2.446 -9.293 1.00 33.50 H new ATOM 0 HG3 LYS A 19 4.066 0.925 -9.269 1.00 33.50 H new ATOM 0 HD2 LYS A 19 2.157 2.611 -8.244 1.00 61.24 H new ATOM 0 HD3 LYS A 19 3.020 3.710 -9.301 1.00 61.24 H new ATOM 0 HE2 LYS A 19 2.823 1.713 -11.045 1.00 5.31 H new ATOM 0 HE3 LYS A 19 1.510 1.195 -10.006 1.00 5.31 H new ATOM 0 HZ1 LYS A 19 0.713 2.614 -11.783 1.00 42.04 H new ATOM 0 HZ2 LYS A 19 0.469 3.371 -10.283 1.00 42.04 H new ATOM 0 HZ3 LYS A 19 1.741 3.873 -11.291 1.00 42.04 H new ATOM 391 N LYS A 20 7.433 2.544 -6.761 1.00 55.23 N ATOM 392 CA LYS A 20 8.634 3.256 -7.182 1.00 72.15 C ATOM 393 C LYS A 20 9.865 2.364 -7.061 1.00 33.23 C ATOM 394 O LYS A 20 10.807 2.480 -7.846 1.00 35.01 O ATOM 395 CB LYS A 20 8.822 4.520 -6.342 1.00 3.33 C ATOM 396 CG LYS A 20 7.847 5.632 -6.688 1.00 72.13 C ATOM 397 CD LYS A 20 8.340 6.462 -7.861 1.00 52.11 C ATOM 398 CE LYS A 20 9.149 7.662 -7.393 1.00 40.03 C ATOM 399 NZ LYS A 20 10.499 7.700 -8.022 1.00 71.11 N ATOM 0 H LYS A 20 7.100 2.793 -5.830 1.00 55.23 H new ATOM 0 HA LYS A 20 8.512 3.537 -8.228 1.00 72.15 H new ATOM 0 HB2 LYS A 20 8.710 4.265 -5.288 1.00 3.33 H new ATOM 0 HB3 LYS A 20 9.840 4.886 -6.475 1.00 3.33 H new ATOM 0 HG2 LYS A 20 6.875 5.202 -6.929 1.00 72.13 H new ATOM 0 HG3 LYS A 20 7.705 6.276 -5.820 1.00 72.13 H new ATOM 0 HD2 LYS A 20 8.952 5.842 -8.515 1.00 52.11 H new ATOM 0 HD3 LYS A 20 7.489 6.803 -8.450 1.00 52.11 H new ATOM 0 HE2 LYS A 20 8.611 8.579 -7.633 1.00 40.03 H new ATOM 0 HE3 LYS A 20 9.254 7.629 -6.309 1.00 40.03 H new ATOM 0 HZ1 LYS A 20 11.019 8.532 -7.678 1.00 71.11 H new ATOM 0 HZ2 LYS A 20 11.023 6.837 -7.773 1.00 71.11 H new ATOM 0 HZ3 LYS A 20 10.399 7.758 -9.056 1.00 71.11 H new ATOM 413 N ILE A 21 9.850 1.473 -6.075 1.00 65.15 N ATOM 414 CA ILE A 21 10.965 0.560 -5.855 1.00 1.05 C ATOM 415 C ILE A 21 10.999 -0.533 -6.917 1.00 20.31 C ATOM 416 O ILE A 21 12.052 -1.103 -7.203 1.00 20.20 O ATOM 417 CB ILE A 21 10.889 -0.095 -4.462 1.00 14.21 C ATOM 418 CG1 ILE A 21 10.866 0.978 -3.371 1.00 72.44 C ATOM 419 CG2 ILE A 21 12.061 -1.042 -4.258 1.00 65.54 C ATOM 420 CD1 ILE A 21 10.454 0.450 -2.015 1.00 32.11 C ATOM 0 H ILE A 21 9.079 1.364 -5.416 1.00 65.15 H new ATOM 0 HA ILE A 21 11.877 1.154 -5.920 1.00 1.05 H new ATOM 0 HB ILE A 21 9.966 -0.672 -4.397 1.00 14.21 H new ATOM 0 HG12 ILE A 21 11.856 1.426 -3.292 1.00 72.44 H new ATOM 0 HG13 ILE A 21 10.180 1.771 -3.667 1.00 72.44 H new ATOM 0 HG21 ILE A 21 11.993 -1.497 -3.270 1.00 65.54 H new ATOM 0 HG22 ILE A 21 12.035 -1.822 -5.019 1.00 65.54 H new ATOM 0 HG23 ILE A 21 12.996 -0.487 -4.339 1.00 65.54 H new ATOM 0 HD11 ILE A 21 10.460 1.264 -1.290 1.00 32.11 H new ATOM 0 HD12 ILE A 21 9.451 0.028 -2.078 1.00 32.11 H new ATOM 0 HD13 ILE A 21 11.154 -0.323 -1.698 1.00 32.11 H new ATOM 432 N PHE A 22 9.840 -0.820 -7.501 1.00 20.32 N ATOM 433 CA PHE A 22 9.737 -1.845 -8.533 1.00 13.34 C ATOM 434 C PHE A 22 9.678 -1.213 -9.921 1.00 13.00 C ATOM 435 O PHE A 22 9.126 -1.793 -10.856 1.00 1.21 O ATOM 436 CB PHE A 22 8.496 -2.709 -8.301 1.00 21.21 C ATOM 437 CG PHE A 22 8.625 -3.639 -7.128 1.00 24.02 C ATOM 438 CD1 PHE A 22 9.415 -4.775 -7.210 1.00 44.41 C ATOM 439 CD2 PHE A 22 7.957 -3.377 -5.943 1.00 32.13 C ATOM 440 CE1 PHE A 22 9.535 -5.633 -6.133 1.00 1.52 C ATOM 441 CE2 PHE A 22 8.073 -4.231 -4.862 1.00 62.13 C ATOM 442 CZ PHE A 22 8.863 -5.360 -4.957 1.00 3.12 C ATOM 0 H PHE A 22 8.959 -0.357 -7.277 1.00 20.32 H new ATOM 0 HA PHE A 22 10.625 -2.474 -8.476 1.00 13.34 H new ATOM 0 HB2 PHE A 22 7.634 -2.060 -8.147 1.00 21.21 H new ATOM 0 HB3 PHE A 22 8.297 -3.294 -9.199 1.00 21.21 H new ATOM 0 HD1 PHE A 22 9.943 -4.992 -8.127 1.00 44.41 H new ATOM 0 HD2 PHE A 22 7.338 -2.495 -5.863 1.00 32.13 H new ATOM 0 HE1 PHE A 22 10.153 -6.515 -6.211 1.00 1.52 H new ATOM 0 HE2 PHE A 22 7.546 -4.016 -3.944 1.00 62.13 H new ATOM 0 HZ PHE A 22 8.955 -6.028 -4.114 1.00 3.12 H new