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+ 180:sc= 0 (180deg=0) 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+ -113:sc= -0.513 (180deg=-2.26!) 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 -11.649 -3.043 14.154 1.00 34.55 N ATOM 24 CA ARG A 2 -11.819 -1.833 13.360 1.00 1.34 C ATOM 25 C ARG A 2 -10.583 -1.566 12.506 1.00 10.00 C ATOM 26 O ARG A 2 -10.669 -0.936 11.452 1.00 54.34 O ATOM 27 CB ARG A 2 -12.092 -0.634 14.270 1.00 24.43 C ATOM 28 CG ARG A 2 -13.547 -0.196 14.282 1.00 2.32 C ATOM 29 CD ARG A 2 -13.854 0.744 13.127 1.00 3.34 C ATOM 30 NE ARG A 2 -13.812 2.146 13.536 1.00 50.20 N ATOM 31 CZ ARG A 2 -14.813 2.760 14.159 1.00 61.53 C ATOM 32 NH1 ARG A 2 -15.926 2.099 14.442 1.00 33.24 N ATOM 33 NH2 ARG A 2 -14.699 4.038 14.500 1.00 73.13 N ATOM 0 HA ARG A 2 -12.673 -1.979 12.698 1.00 1.34 H new ATOM 0 HB2 ARG A 2 -11.788 -0.884 15.287 1.00 24.43 H new ATOM 0 HB3 ARG A 2 -11.472 0.203 13.949 1.00 24.43 H new ATOM 0 HG2 ARG A 2 -14.193 -1.072 14.221 1.00 2.32 H new ATOM 0 HG3 ARG A 2 -13.771 0.300 15.226 1.00 2.32 H new ATOM 0 HD2 ARG A 2 -13.135 0.579 12.324 1.00 3.34 H new ATOM 0 HD3 ARG A 2 -14.840 0.513 12.724 1.00 3.34 H new ATOM 0 HE ARG A 2 -12.969 2.683 13.332 1.00 50.20 H new ATOM 0 HH11 ARG A 2 -16.016 1.117 14.182 1.00 33.24 H new ATOM 0 HH12 ARG A 2 -16.693 2.572 14.920 1.00 33.24 H new ATOM 0 HH21 ARG A 2 -13.843 4.549 14.284 1.00 73.13 H new ATOM 0 HH22 ARG A 2 -15.467 4.509 14.978 1.00 73.13 H new ATOM 47 N PHE A 3 -9.435 -2.048 12.968 1.00 31.31 N ATOM 48 CA PHE A 3 -8.181 -1.861 12.247 1.00 35.51 C ATOM 49 C PHE A 3 -8.155 -2.702 10.975 1.00 21.41 C ATOM 50 O PHE A 3 -7.454 -2.376 10.016 1.00 14.00 O ATOM 51 CB PHE A 3 -6.995 -2.230 13.141 1.00 12.11 C ATOM 52 CG PHE A 3 -6.843 -3.708 13.356 1.00 71.45 C ATOM 53 CD1 PHE A 3 -6.103 -4.478 12.472 1.00 20.25 C ATOM 54 CD2 PHE A 3 -7.440 -4.330 14.441 1.00 2.34 C ATOM 55 CE1 PHE A 3 -5.962 -5.839 12.668 1.00 54.45 C ATOM 56 CE2 PHE A 3 -7.302 -5.690 14.642 1.00 3.14 C ATOM 57 CZ PHE A 3 -6.562 -6.445 13.754 1.00 62.13 C ATOM 0 H PHE A 3 -9.346 -2.571 13.839 1.00 31.31 H new ATOM 0 HA PHE A 3 -8.104 -0.810 11.968 1.00 35.51 H new ATOM 0 HB2 PHE A 3 -6.080 -1.840 12.696 1.00 12.11 H new ATOM 0 HB3 PHE A 3 -7.113 -1.741 14.108 1.00 12.11 H new ATOM 0 HD1 PHE A 3 -5.632 -4.009 11.621 1.00 20.25 H new ATOM 0 HD2 PHE A 3 -8.021 -3.744 15.138 1.00 2.34 H new ATOM 0 HE1 PHE A 3 -5.383 -6.428 11.972 1.00 54.45 H new ATOM 0 HE2 PHE A 3 -7.772 -6.162 15.492 1.00 3.14 H new ATOM 0 HZ PHE A 3 -6.453 -7.508 13.909 1.00 62.13 H new ATOM 67 N LYS A 4 -8.922 -3.786 10.973 1.00 22.31 N ATOM 68 CA LYS A 4 -8.988 -4.676 9.819 1.00 14.43 C ATOM 69 C LYS A 4 -9.294 -3.892 8.546 1.00 64.54 C ATOM 70 O LYS A 4 -8.775 -4.205 7.474 1.00 1.53 O ATOM 71 CB LYS A 4 -10.057 -5.750 10.039 1.00 43.43 C ATOM 72 CG LYS A 4 -9.621 -7.138 9.606 1.00 63.40 C ATOM 73 CD LYS A 4 -10.735 -8.156 9.788 1.00 1.13 C ATOM 74 CE LYS A 4 -11.591 -8.275 8.537 1.00 10.02 C ATOM 75 NZ LYS A 4 -11.905 -9.693 8.213 1.00 34.20 N ATOM 0 H LYS A 4 -9.508 -4.070 11.758 1.00 22.31 H new ATOM 0 HA LYS A 4 -8.017 -5.157 9.705 1.00 14.43 H new ATOM 0 HB2 LYS A 4 -10.323 -5.775 11.096 1.00 43.43 H new ATOM 0 HB3 LYS A 4 -10.957 -5.473 9.490 1.00 43.43 H new ATOM 0 HG2 LYS A 4 -9.316 -7.114 8.560 1.00 63.40 H new ATOM 0 HG3 LYS A 4 -8.750 -7.444 10.185 1.00 63.40 H new ATOM 0 HD2 LYS A 4 -10.305 -9.128 10.030 1.00 1.13 H new ATOM 0 HD3 LYS A 4 -11.361 -7.865 10.632 1.00 1.13 H new ATOM 0 HE2 LYS A 4 -12.519 -7.721 8.678 1.00 10.02 H new ATOM 0 HE3 LYS A 4 -11.071 -7.817 7.696 1.00 10.02 H new ATOM 0 HZ1 LYS A 4 -12.490 -9.731 7.354 1.00 34.20 H new ATOM 0 HZ2 LYS A 4 -11.021 -10.217 8.054 1.00 34.20 H new ATOM 0 HZ3 LYS A 4 -12.424 -10.123 9.005 1.00 34.20 H new ATOM 89 N LYS A 5 -10.137 -2.873 8.671 1.00 60.41 N ATOM 90 CA LYS A 5 -10.510 -2.044 7.532 1.00 4.41 C ATOM 91 C LYS A 5 -9.343 -1.162 7.097 1.00 73.43 C ATOM 92 O LYS A 5 -9.195 -0.852 5.915 1.00 65.12 O ATOM 93 CB LYS A 5 -11.718 -1.173 7.883 1.00 5.40 C ATOM 94 CG LYS A 5 -13.050 -1.872 7.684 1.00 54.35 C ATOM 95 CD LYS A 5 -13.449 -2.674 8.911 1.00 30.24 C ATOM 96 CE LYS A 5 -14.951 -2.906 8.963 1.00 42.12 C ATOM 97 NZ LYS A 5 -15.284 -4.271 9.456 1.00 10.40 N ATOM 0 H LYS A 5 -10.575 -2.601 9.551 1.00 60.41 H new ATOM 0 HA LYS A 5 -10.773 -2.703 6.705 1.00 4.41 H new ATOM 0 HB2 LYS A 5 -11.636 -0.855 8.922 1.00 5.40 H new ATOM 0 HB3 LYS A 5 -11.695 -0.271 7.271 1.00 5.40 H new ATOM 0 HG2 LYS A 5 -13.821 -1.133 7.465 1.00 54.35 H new ATOM 0 HG3 LYS A 5 -12.989 -2.534 6.820 1.00 54.35 H new ATOM 0 HD2 LYS A 5 -12.932 -3.634 8.903 1.00 30.24 H new ATOM 0 HD3 LYS A 5 -13.130 -2.147 9.810 1.00 30.24 H new ATOM 0 HE2 LYS A 5 -15.411 -2.162 9.614 1.00 42.12 H new ATOM 0 HE3 LYS A 5 -15.375 -2.765 7.969 1.00 42.12 H new ATOM 0 HZ1 LYS A 5 -16.317 -4.390 9.477 1.00 10.40 H new ATOM 0 HZ2 LYS A 5 -14.866 -4.981 8.821 1.00 10.40 H new ATOM 0 HZ3 LYS A 5 -14.902 -4.397 10.415 1.00 10.40 H new ATOM 111 N PHE A 6 -8.517 -0.764 8.058 1.00 41.21 N ATOM 112 CA PHE A 6 -7.363 0.081 7.774 1.00 41.43 C ATOM 113 C PHE A 6 -6.330 -0.671 6.939 1.00 72.31 C ATOM 114 O PHE A 6 -5.748 -0.119 6.006 1.00 64.33 O ATOM 115 CB PHE A 6 -6.726 0.567 9.077 1.00 63.23 C ATOM 116 CG PHE A 6 -5.415 1.271 8.877 1.00 21.23 C ATOM 117 CD1 PHE A 6 -5.323 2.367 8.033 1.00 31.15 C ATOM 118 CD2 PHE A 6 -4.273 0.839 9.532 1.00 21.41 C ATOM 119 CE1 PHE A 6 -4.119 3.018 7.848 1.00 72.10 C ATOM 120 CE2 PHE A 6 -3.065 1.486 9.351 1.00 54.43 C ATOM 121 CZ PHE A 6 -2.988 2.577 8.507 1.00 62.12 C ATOM 0 H PHE A 6 -8.625 -1.013 9.041 1.00 41.21 H new ATOM 0 HA PHE A 6 -7.708 0.943 7.203 1.00 41.43 H new ATOM 0 HB2 PHE A 6 -7.418 1.241 9.581 1.00 63.23 H new ATOM 0 HB3 PHE A 6 -6.574 -0.286 9.738 1.00 63.23 H new ATOM 0 HD1 PHE A 6 -6.203 2.716 7.514 1.00 31.15 H new ATOM 0 HD2 PHE A 6 -4.327 -0.014 10.192 1.00 21.41 H new ATOM 0 HE1 PHE A 6 -4.062 3.871 7.188 1.00 72.10 H new ATOM 0 HE2 PHE A 6 -2.183 1.139 9.869 1.00 54.43 H new ATOM 0 HZ PHE A 6 -2.045 3.084 8.363 1.00 62.12 H new ATOM 131 N PHE A 7 -6.110 -1.936 7.283 1.00 44.12 N ATOM 132 CA PHE A 7 -5.146 -2.765 6.566 1.00 33.12 C ATOM 133 C PHE A 7 -5.407 -2.728 5.064 1.00 1.31 C ATOM 134 O PHE A 7 -4.484 -2.558 4.266 1.00 14.01 O ATOM 135 CB PHE A 7 -5.210 -4.208 7.071 1.00 51.04 C ATOM 136 CG PHE A 7 -4.333 -5.152 6.298 1.00 34.34 C ATOM 137 CD1 PHE A 7 -2.991 -4.869 6.104 1.00 53.43 C ATOM 138 CD2 PHE A 7 -4.851 -6.323 5.768 1.00 70.01 C ATOM 139 CE1 PHE A 7 -2.182 -5.736 5.392 1.00 72.00 C ATOM 140 CE2 PHE A 7 -4.047 -7.194 5.057 1.00 43.42 C ATOM 141 CZ PHE A 7 -2.710 -6.900 4.869 1.00 14.32 C ATOM 0 H PHE A 7 -6.585 -2.409 8.052 1.00 44.12 H new ATOM 0 HA PHE A 7 -4.150 -2.365 6.753 1.00 33.12 H new ATOM 0 HB2 PHE A 7 -4.918 -4.231 8.121 1.00 51.04 H new ATOM 0 HB3 PHE A 7 -6.241 -4.557 7.019 1.00 51.04 H new ATOM 0 HD1 PHE A 7 -2.572 -3.962 6.513 1.00 53.43 H new ATOM 0 HD2 PHE A 7 -5.895 -6.558 5.912 1.00 70.01 H new ATOM 0 HE1 PHE A 7 -1.138 -5.503 5.245 1.00 72.00 H new ATOM 0 HE2 PHE A 7 -4.463 -8.103 4.649 1.00 43.42 H new ATOM 0 HZ PHE A 7 -2.079 -7.579 4.314 1.00 14.32 H new ATOM 151 N LYS A 8 -6.670 -2.886 4.684 1.00 53.31 N ATOM 152 CA LYS A 8 -7.055 -2.870 3.277 1.00 34.42 C ATOM 153 C LYS A 8 -6.783 -1.504 2.655 1.00 24.43 C ATOM 154 O LYS A 8 -6.561 -1.393 1.450 1.00 43.43 O ATOM 155 CB LYS A 8 -8.537 -3.224 3.129 1.00 42.11 C ATOM 156 CG LYS A 8 -8.944 -4.469 3.897 1.00 34.02 C ATOM 157 CD LYS A 8 -8.118 -5.675 3.482 1.00 34.22 C ATOM 158 CE LYS A 8 -8.776 -6.976 3.916 1.00 34.53 C ATOM 159 NZ LYS A 8 -8.677 -8.026 2.865 1.00 54.25 N ATOM 0 H LYS A 8 -7.446 -3.027 5.331 1.00 53.31 H new ATOM 0 HA LYS A 8 -6.456 -3.614 2.753 1.00 34.42 H new ATOM 0 HB2 LYS A 8 -9.139 -2.383 3.472 1.00 42.11 H new ATOM 0 HB3 LYS A 8 -8.764 -3.368 2.073 1.00 42.11 H new ATOM 0 HG2 LYS A 8 -8.823 -4.294 4.966 1.00 34.02 H new ATOM 0 HG3 LYS A 8 -10.001 -4.674 3.726 1.00 34.02 H new ATOM 0 HD2 LYS A 8 -7.989 -5.674 2.400 1.00 34.22 H new ATOM 0 HD3 LYS A 8 -7.123 -5.605 3.921 1.00 34.22 H new ATOM 0 HE2 LYS A 8 -8.305 -7.333 4.832 1.00 34.53 H new ATOM 0 HE3 LYS A 8 -9.825 -6.792 4.148 1.00 34.53 H new ATOM 0 HZ1 LYS A 8 -9.137 -8.897 3.200 1.00 54.25 H new ATOM 0 HZ2 LYS A 8 -9.149 -7.696 1.999 1.00 54.25 H new ATOM 0 HZ3 LYS A 8 -7.676 -8.220 2.661 1.00 54.25 H new ATOM 173 N LYS A 9 -6.800 -0.466 3.485 1.00 33.31 N ATOM 174 CA LYS A 9 -6.553 0.892 3.018 1.00 43.23 C ATOM 175 C LYS A 9 -5.060 1.137 2.824 1.00 23.23 C ATOM 176 O LYS A 9 -4.651 1.859 1.915 1.00 3.20 O ATOM 177 CB LYS A 9 -7.124 1.907 4.010 1.00 24.53 C ATOM 178 CG LYS A 9 -7.331 3.289 3.415 1.00 42.13 C ATOM 179 CD LYS A 9 -6.225 4.246 3.828 1.00 51.20 C ATOM 180 CE LYS A 9 -6.647 5.112 5.005 1.00 61.13 C ATOM 181 NZ LYS A 9 -6.304 6.545 4.791 1.00 74.13 N ATOM 0 H LYS A 9 -6.983 -0.540 4.486 1.00 33.31 H new ATOM 0 HA LYS A 9 -7.051 1.015 2.056 1.00 43.23 H new ATOM 0 HB2 LYS A 9 -8.077 1.537 4.388 1.00 24.53 H new ATOM 0 HB3 LYS A 9 -6.452 1.985 4.864 1.00 24.53 H new ATOM 0 HG2 LYS A 9 -7.364 3.217 2.328 1.00 42.13 H new ATOM 0 HG3 LYS A 9 -8.294 3.684 3.737 1.00 42.13 H new ATOM 0 HD2 LYS A 9 -5.333 3.679 4.094 1.00 51.20 H new ATOM 0 HD3 LYS A 9 -5.959 4.882 2.984 1.00 51.20 H new ATOM 0 HE2 LYS A 9 -7.722 5.015 5.160 1.00 61.13 H new ATOM 0 HE3 LYS A 9 -6.160 4.754 5.912 1.00 61.13 H new ATOM 0 HZ1 LYS A 9 -6.608 7.102 5.615 1.00 74.13 H new ATOM 0 HZ2 LYS A 9 -5.276 6.641 4.668 1.00 74.13 H new ATOM 0 HZ3 LYS A 9 -6.788 6.895 3.940 1.00 74.13 H new ATOM 195 N VAL A 10 -4.249 0.531 3.686 1.00 60.31 N ATOM 196 CA VAL A 10 -2.800 0.682 3.609 1.00 73.13 C ATOM 197 C VAL A 10 -2.247 0.035 2.343 1.00 21.14 C ATOM 198 O VAL A 10 -1.251 0.492 1.784 1.00 23.25 O ATOM 199 CB VAL A 10 -2.105 0.061 4.834 1.00 35.24 C ATOM 200 CG1 VAL A 10 -0.642 0.473 4.885 1.00 50.21 C ATOM 201 CG2 VAL A 10 -2.825 0.461 6.114 1.00 4.11 C ATOM 0 H VAL A 10 -4.571 -0.069 4.446 1.00 60.31 H new ATOM 0 HA VAL A 10 -2.594 1.752 3.587 1.00 73.13 H new ATOM 0 HB VAL A 10 -2.148 -1.024 4.743 1.00 35.24 H new ATOM 0 HG11 VAL A 10 -0.168 0.024 5.758 1.00 50.21 H new ATOM 0 HG12 VAL A 10 -0.136 0.132 3.982 1.00 50.21 H new ATOM 0 HG13 VAL A 10 -0.572 1.559 4.952 1.00 50.21 H new ATOM 0 HG21 VAL A 10 -2.321 0.013 6.970 1.00 4.11 H new ATOM 0 HG22 VAL A 10 -2.815 1.546 6.213 1.00 4.11 H new ATOM 0 HG23 VAL A 10 -3.856 0.110 6.076 1.00 4.11 H new ATOM 211 N LYS A 11 -2.901 -1.031 1.896 1.00 14.33 N ATOM 212 CA LYS A 11 -2.478 -1.741 0.694 1.00 4.04 C ATOM 213 C LYS A 11 -2.594 -0.847 -0.536 1.00 30.34 C ATOM 214 O LYS A 11 -1.819 -0.974 -1.484 1.00 32.20 O ATOM 215 CB LYS A 11 -3.318 -3.005 0.501 1.00 13.13 C ATOM 216 CG LYS A 11 -3.286 -3.946 1.693 1.00 40.30 C ATOM 217 CD LYS A 11 -2.780 -5.324 1.303 1.00 11.42 C ATOM 218 CE LYS A 11 -3.806 -6.079 0.472 1.00 61.11 C ATOM 219 NZ LYS A 11 -3.271 -6.450 -0.868 1.00 23.24 N ATOM 0 H LYS A 11 -3.727 -1.423 2.348 1.00 14.33 H new ATOM 0 HA LYS A 11 -1.432 -2.023 0.818 1.00 4.04 H new ATOM 0 HB2 LYS A 11 -4.351 -2.718 0.303 1.00 13.13 H new ATOM 0 HB3 LYS A 11 -2.961 -3.537 -0.381 1.00 13.13 H new ATOM 0 HG2 LYS A 11 -2.645 -3.529 2.470 1.00 40.30 H new ATOM 0 HG3 LYS A 11 -4.287 -4.032 2.117 1.00 40.30 H new ATOM 0 HD2 LYS A 11 -1.853 -5.226 0.738 1.00 11.42 H new ATOM 0 HD3 LYS A 11 -2.547 -5.895 2.202 1.00 11.42 H new ATOM 0 HE2 LYS A 11 -4.111 -6.980 1.003 1.00 61.11 H new ATOM 0 HE3 LYS A 11 -4.698 -5.464 0.349 1.00 61.11 H new ATOM 0 HZ1 LYS A 11 -4.000 -6.963 -1.403 1.00 23.24 H new ATOM 0 HZ2 LYS A 11 -3.003 -5.589 -1.386 1.00 23.24 H new ATOM 0 HZ3 LYS A 11 -2.435 -7.058 -0.752 1.00 23.24 H new ATOM 233 N LYS A 12 -3.566 0.059 -0.513 1.00 23.43 N ATOM 234 CA LYS A 12 -3.782 0.977 -1.624 1.00 54.51 C ATOM 235 C LYS A 12 -2.714 2.066 -1.648 1.00 31.35 C ATOM 236 O LYS A 12 -2.087 2.311 -2.678 1.00 22.31 O ATOM 237 CB LYS A 12 -5.170 1.613 -1.525 1.00 15.25 C ATOM 238 CG LYS A 12 -6.299 0.677 -1.921 1.00 2.40 C ATOM 239 CD LYS A 12 -6.762 0.934 -3.345 1.00 61.22 C ATOM 240 CE LYS A 12 -5.837 0.278 -4.358 1.00 40.25 C ATOM 241 NZ LYS A 12 -4.701 1.167 -4.730 1.00 73.33 N ATOM 0 H LYS A 12 -4.217 0.177 0.264 1.00 23.43 H new ATOM 0 HA LYS A 12 -3.715 0.407 -2.550 1.00 54.51 H new ATOM 0 HB2 LYS A 12 -5.333 1.952 -0.502 1.00 15.25 H new ATOM 0 HB3 LYS A 12 -5.202 2.497 -2.162 1.00 15.25 H new ATOM 0 HG2 LYS A 12 -5.966 -0.357 -1.827 1.00 2.40 H new ATOM 0 HG3 LYS A 12 -7.137 0.806 -1.236 1.00 2.40 H new ATOM 0 HD2 LYS A 12 -7.775 0.552 -3.474 1.00 61.22 H new ATOM 0 HD3 LYS A 12 -6.801 2.008 -3.528 1.00 61.22 H new ATOM 0 HE2 LYS A 12 -5.449 -0.653 -3.946 1.00 40.25 H new ATOM 0 HE3 LYS A 12 -6.403 0.019 -5.253 1.00 40.25 H new ATOM 0 HZ1 LYS A 12 -4.794 1.451 -5.726 1.00 73.33 H new ATOM 0 HZ2 LYS A 12 -4.711 2.014 -4.127 1.00 73.33 H new ATOM 0 HZ3 LYS A 12 -3.804 0.658 -4.597 1.00 73.33 H new ATOM 255 N SER A 13 -2.510 2.713 -0.506 1.00 11.45 N ATOM 256 CA SER A 13 -1.519 3.778 -0.396 1.00 34.52 C ATOM 257 C SER A 13 -0.107 3.222 -0.555 1.00 32.34 C ATOM 258 O SER A 13 0.661 3.679 -1.402 1.00 14.33 O ATOM 259 CB SER A 13 -1.650 4.489 0.952 1.00 32.12 C ATOM 260 OG SER A 13 -2.858 5.228 1.023 1.00 51.34 O ATOM 0 H SER A 13 -3.018 2.519 0.357 1.00 11.45 H new ATOM 0 HA SER A 13 -1.702 4.496 -1.196 1.00 34.52 H new ATOM 0 HB2 SER A 13 -1.621 3.756 1.758 1.00 32.12 H new ATOM 0 HB3 SER A 13 -0.802 5.158 1.098 1.00 32.12 H new ATOM 0 HG SER A 13 -2.919 5.672 1.895 1.00 51.34 H new ATOM 266 N VAL A 14 0.229 2.232 0.266 1.00 23.14 N ATOM 267 CA VAL A 14 1.548 1.613 0.217 1.00 30.31 C ATOM 268 C VAL A 14 1.865 1.107 -1.185 1.00 62.44 C ATOM 269 O VAL A 14 3.020 1.114 -1.614 1.00 14.45 O ATOM 270 CB VAL A 14 1.655 0.441 1.212 1.00 54.24 C ATOM 271 CG1 VAL A 14 2.927 -0.354 0.964 1.00 23.45 C ATOM 272 CG2 VAL A 14 1.603 0.950 2.644 1.00 51.31 C ATOM 0 H VAL A 14 -0.394 1.842 0.973 1.00 23.14 H new ATOM 0 HA VAL A 14 2.270 2.381 0.494 1.00 30.31 H new ATOM 0 HB VAL A 14 0.804 -0.223 1.058 1.00 54.24 H new ATOM 0 HG11 VAL A 14 2.986 -1.178 1.676 1.00 23.45 H new ATOM 0 HG12 VAL A 14 2.916 -0.752 -0.051 1.00 23.45 H new ATOM 0 HG13 VAL A 14 3.793 0.296 1.089 1.00 23.45 H new ATOM 0 HG21 VAL A 14 1.680 0.108 3.332 1.00 51.31 H new ATOM 0 HG22 VAL A 14 2.432 1.637 2.816 1.00 51.31 H new ATOM 0 HG23 VAL A 14 0.660 1.470 2.811 1.00 51.31 H new ATOM 282 N LYS A 15 0.833 0.666 -1.897 1.00 24.34 N ATOM 283 CA LYS A 15 1.001 0.157 -3.253 1.00 15.21 C ATOM 284 C LYS A 15 1.778 1.147 -4.114 1.00 20.32 C ATOM 285 O LYS A 15 2.623 0.756 -4.919 1.00 21.12 O ATOM 286 CB LYS A 15 -0.365 -0.125 -3.885 1.00 5.40 C ATOM 287 CG LYS A 15 -0.660 -1.604 -4.062 1.00 3.32 C ATOM 288 CD LYS A 15 -2.043 -1.830 -4.650 1.00 33.11 C ATOM 289 CE LYS A 15 -2.344 -3.312 -4.813 1.00 4.10 C ATOM 290 NZ LYS A 15 -3.059 -3.595 -6.087 1.00 73.34 N ATOM 0 H LYS A 15 -0.129 0.651 -1.557 1.00 24.34 H new ATOM 0 HA LYS A 15 1.569 -0.772 -3.199 1.00 15.21 H new ATOM 0 HB2 LYS A 15 -1.142 0.320 -3.264 1.00 5.40 H new ATOM 0 HB3 LYS A 15 -0.414 0.366 -4.857 1.00 5.40 H new ATOM 0 HG2 LYS A 15 0.091 -2.050 -4.714 1.00 3.32 H new ATOM 0 HG3 LYS A 15 -0.586 -2.109 -3.099 1.00 3.32 H new ATOM 0 HD2 LYS A 15 -2.793 -1.374 -4.004 1.00 33.11 H new ATOM 0 HD3 LYS A 15 -2.113 -1.335 -5.618 1.00 33.11 H new ATOM 0 HE2 LYS A 15 -1.412 -3.877 -4.786 1.00 4.10 H new ATOM 0 HE3 LYS A 15 -2.949 -3.654 -3.973 1.00 4.10 H new ATOM 0 HZ1 LYS A 15 -3.246 -4.615 -6.161 1.00 73.34 H new ATOM 0 HZ2 LYS A 15 -3.960 -3.076 -6.102 1.00 73.34 H new ATOM 0 HZ3 LYS A 15 -2.471 -3.292 -6.890 1.00 73.34 H new ATOM 304 N LYS A 16 1.487 2.432 -3.938 1.00 64.13 N ATOM 305 CA LYS A 16 2.161 3.479 -4.697 1.00 22.22 C ATOM 306 C LYS A 16 3.616 3.618 -4.260 1.00 71.20 C ATOM 307 O LYS A 16 4.487 3.946 -5.065 1.00 3.14 O ATOM 308 CB LYS A 16 1.434 4.814 -4.517 1.00 50.34 C ATOM 309 CG LYS A 16 0.167 4.932 -5.346 1.00 13.11 C ATOM 310 CD LYS A 16 -0.409 6.338 -5.288 1.00 72.35 C ATOM 311 CE LYS A 16 -1.632 6.402 -4.387 1.00 15.03 C ATOM 312 NZ LYS A 16 -1.713 7.696 -3.654 1.00 33.24 N ATOM 0 H LYS A 16 0.789 2.773 -3.277 1.00 64.13 H new ATOM 0 HA LYS A 16 2.142 3.200 -5.750 1.00 22.22 H new ATOM 0 HB2 LYS A 16 1.183 4.942 -3.464 1.00 50.34 H new ATOM 0 HB3 LYS A 16 2.110 5.626 -4.785 1.00 50.34 H new ATOM 0 HG2 LYS A 16 0.383 4.669 -6.381 1.00 13.11 H new ATOM 0 HG3 LYS A 16 -0.574 4.219 -4.984 1.00 13.11 H new ATOM 0 HD2 LYS A 16 0.351 7.029 -4.922 1.00 72.35 H new ATOM 0 HD3 LYS A 16 -0.678 6.664 -6.293 1.00 72.35 H new ATOM 0 HE2 LYS A 16 -2.532 6.267 -4.986 1.00 15.03 H new ATOM 0 HE3 LYS A 16 -1.599 5.580 -3.671 1.00 15.03 H new ATOM 0 HZ1 LYS A 16 -2.560 7.701 -3.051 1.00 33.24 H new ATOM 0 HZ2 LYS A 16 -0.866 7.813 -3.062 1.00 33.24 H new ATOM 0 HZ3 LYS A 16 -1.770 8.479 -4.337 1.00 33.24 H new ATOM 326 N ARG A 17 3.871 3.365 -2.980 1.00 41.43 N ATOM 327 CA ARG A 17 5.221 3.462 -2.437 1.00 40.01 C ATOM 328 C ARG A 17 6.155 2.468 -3.122 1.00 31.42 C ATOM 329 O ARG A 17 7.186 2.849 -3.677 1.00 32.32 O ATOM 330 CB ARG A 17 5.206 3.208 -0.928 1.00 52.35 C ATOM 331 CG ARG A 17 4.309 4.165 -0.159 1.00 45.32 C ATOM 332 CD ARG A 17 5.051 5.436 0.223 1.00 14.34 C ATOM 333 NE ARG A 17 4.345 6.191 1.256 1.00 34.13 N ATOM 334 CZ ARG A 17 4.779 7.346 1.747 1.00 3.04 C ATOM 335 NH1 ARG A 17 5.909 7.878 1.302 1.00 33.31 N ATOM 336 NH2 ARG A 17 4.081 7.974 2.686 1.00 60.31 N ATOM 0 H ARG A 17 3.161 3.092 -2.300 1.00 41.43 H new ATOM 0 HA ARG A 17 5.590 4.470 -2.625 1.00 40.01 H new ATOM 0 HB2 ARG A 17 4.876 2.186 -0.743 1.00 52.35 H new ATOM 0 HB3 ARG A 17 6.223 3.289 -0.544 1.00 52.35 H new ATOM 0 HG2 ARG A 17 3.440 4.418 -0.766 1.00 45.32 H new ATOM 0 HG3 ARG A 17 3.938 3.674 0.741 1.00 45.32 H new ATOM 0 HD2 ARG A 17 6.049 5.180 0.579 1.00 14.34 H new ATOM 0 HD3 ARG A 17 5.178 6.061 -0.661 1.00 14.34 H new ATOM 0 HE ARG A 17 3.471 5.810 1.620 1.00 34.13 H new ATOM 0 HH11 ARG A 17 6.448 7.400 0.580 1.00 33.31 H new ATOM 0 HH12 ARG A 17 6.239 8.765 1.682 1.00 33.31 H new ATOM 0 HH21 ARG A 17 3.211 7.569 3.031 1.00 60.31 H new ATOM 0 HH22 ARG A 17 4.415 8.861 3.062 1.00 60.31 H new ATOM 350 N LEU A 18 5.788 1.191 -3.076 1.00 2.33 N ATOM 351 CA LEU A 18 6.593 0.143 -3.691 1.00 74.44 C ATOM 352 C LEU A 18 6.689 0.343 -5.201 1.00 75.12 C ATOM 353 O LEU A 18 7.648 -0.094 -5.837 1.00 2.45 O ATOM 354 CB LEU A 18 5.994 -1.232 -3.386 1.00 14.24 C ATOM 355 CG LEU A 18 6.276 -1.792 -1.991 1.00 22.12 C ATOM 356 CD1 LEU A 18 5.047 -2.497 -1.439 1.00 61.14 C ATOM 357 CD2 LEU A 18 7.466 -2.739 -2.027 1.00 63.52 C ATOM 0 H LEU A 18 4.939 0.858 -2.619 1.00 2.33 H new ATOM 0 HA LEU A 18 7.597 0.198 -3.271 1.00 74.44 H new ATOM 0 HB2 LEU A 18 4.914 -1.174 -3.521 1.00 14.24 H new ATOM 0 HB3 LEU A 18 6.370 -1.942 -4.123 1.00 14.24 H new ATOM 0 HG LEU A 18 6.519 -0.960 -1.330 1.00 22.12 H new ATOM 0 HD11 LEU A 18 5.267 -2.889 -0.446 1.00 61.14 H new ATOM 0 HD12 LEU A 18 4.220 -1.790 -1.375 1.00 61.14 H new ATOM 0 HD13 LEU A 18 4.771 -3.319 -2.100 1.00 61.14 H new ATOM 0 HD21 LEU A 18 7.652 -3.128 -1.026 1.00 63.52 H new ATOM 0 HD22 LEU A 18 7.252 -3.566 -2.704 1.00 63.52 H new ATOM 0 HD23 LEU A 18 8.348 -2.202 -2.377 1.00 63.52 H new ATOM 369 N LYS A 19 5.688 1.008 -5.768 1.00 14.31 N ATOM 370 CA LYS A 19 5.660 1.271 -7.202 1.00 11.12 C ATOM 371 C LYS A 19 6.963 1.916 -7.663 1.00 62.41 C ATOM 372 O LYS A 19 7.402 1.712 -8.795 1.00 62.33 O ATOM 373 CB LYS A 19 4.478 2.178 -7.552 1.00 44.51 C ATOM 374 CG LYS A 19 4.149 2.204 -9.034 1.00 52.24 C ATOM 375 CD LYS A 19 2.854 2.954 -9.305 1.00 62.33 C ATOM 376 CE LYS A 19 3.094 4.450 -9.436 1.00 20.11 C ATOM 377 NZ LYS A 19 2.850 4.932 -10.823 1.00 53.44 N ATOM 0 H LYS A 19 4.885 1.375 -5.256 1.00 14.31 H new ATOM 0 HA LYS A 19 5.545 0.318 -7.718 1.00 11.12 H new ATOM 0 HB2 LYS A 19 3.599 1.845 -6.999 1.00 44.51 H new ATOM 0 HB3 LYS A 19 4.698 3.192 -7.220 1.00 44.51 H new ATOM 0 HG2 LYS A 19 4.965 2.676 -9.581 1.00 52.24 H new ATOM 0 HG3 LYS A 19 4.064 1.183 -9.407 1.00 52.24 H new ATOM 0 HD2 LYS A 19 2.398 2.576 -10.220 1.00 62.33 H new ATOM 0 HD3 LYS A 19 2.148 2.767 -8.496 1.00 62.33 H new ATOM 0 HE2 LYS A 19 2.441 4.984 -8.746 1.00 20.11 H new ATOM 0 HE3 LYS A 19 4.120 4.680 -9.147 1.00 20.11 H new ATOM 0 HZ1 LYS A 19 3.024 5.956 -10.870 1.00 53.44 H new ATOM 0 HZ2 LYS A 19 3.491 4.441 -11.479 1.00 53.44 H new ATOM 0 HZ3 LYS A 19 1.864 4.736 -11.090 1.00 53.44 H new ATOM 391 N LYS A 20 7.579 2.693 -6.779 1.00 33.43 N ATOM 392 CA LYS A 20 8.833 3.365 -7.093 1.00 23.44 C ATOM 393 C LYS A 20 10.013 2.408 -6.955 1.00 45.23 C ATOM 394 O LYS A 20 11.000 2.516 -7.683 1.00 23.22 O ATOM 395 CB LYS A 20 9.033 4.572 -6.173 1.00 43.21 C ATOM 396 CG LYS A 20 8.199 5.780 -6.566 1.00 62.50 C ATOM 397 CD LYS A 20 8.955 6.693 -7.516 1.00 55.50 C ATOM 398 CE LYS A 20 8.364 6.652 -8.917 1.00 74.21 C ATOM 399 NZ LYS A 20 7.561 7.869 -9.218 1.00 74.40 N ATOM 0 H LYS A 20 7.229 2.873 -5.838 1.00 33.43 H new ATOM 0 HA LYS A 20 8.783 3.707 -8.127 1.00 23.44 H new ATOM 0 HB2 LYS A 20 8.783 4.285 -5.151 1.00 43.21 H new ATOM 0 HB3 LYS A 20 10.087 4.851 -6.177 1.00 43.21 H new ATOM 0 HG2 LYS A 20 7.275 5.447 -7.038 1.00 62.50 H new ATOM 0 HG3 LYS A 20 7.918 6.336 -5.672 1.00 62.50 H new ATOM 0 HD2 LYS A 20 8.928 7.715 -7.138 1.00 55.50 H new ATOM 0 HD3 LYS A 20 10.003 6.394 -7.553 1.00 55.50 H new ATOM 0 HE2 LYS A 20 9.168 6.558 -9.647 1.00 74.21 H new ATOM 0 HE3 LYS A 20 7.735 5.768 -9.020 1.00 74.21 H new ATOM 0 HZ1 LYS A 20 7.176 7.801 -10.182 1.00 74.40 H new ATOM 0 HZ2 LYS A 20 6.778 7.946 -8.537 1.00 74.40 H new ATOM 0 HZ3 LYS A 20 8.167 8.711 -9.145 1.00 74.40 H new ATOM 413 N ILE A 21 9.903 1.471 -6.020 1.00 13.12 N ATOM 414 CA ILE A 21 10.960 0.493 -5.790 1.00 34.21 C ATOM 415 C ILE A 21 10.986 -0.558 -6.895 1.00 0.14 C ATOM 416 O ILE A 21 12.021 -1.169 -7.161 1.00 11.23 O ATOM 417 CB ILE A 21 10.789 -0.211 -4.431 1.00 23.32 C ATOM 418 CG1 ILE A 21 10.739 0.818 -3.301 1.00 2.33 C ATOM 419 CG2 ILE A 21 11.921 -1.202 -4.202 1.00 51.55 C ATOM 420 CD1 ILE A 21 10.324 0.234 -1.968 1.00 43.33 C ATOM 0 H ILE A 21 9.093 1.368 -5.409 1.00 13.12 H new ATOM 0 HA ILE A 21 11.903 1.040 -5.790 1.00 34.21 H new ATOM 0 HB ILE A 21 9.847 -0.760 -4.439 1.00 23.32 H new ATOM 0 HG12 ILE A 21 11.721 1.279 -3.196 1.00 2.33 H new ATOM 0 HG13 ILE A 21 10.043 1.611 -3.573 1.00 2.33 H new ATOM 0 HG21 ILE A 21 11.786 -1.692 -3.238 1.00 51.55 H new ATOM 0 HG22 ILE A 21 11.914 -1.951 -4.993 1.00 51.55 H new ATOM 0 HG23 ILE A 21 12.874 -0.674 -4.211 1.00 51.55 H new ATOM 0 HD11 ILE A 21 10.311 1.021 -1.214 1.00 43.33 H new ATOM 0 HD12 ILE A 21 9.329 -0.201 -2.056 1.00 43.33 H new ATOM 0 HD13 ILE A 21 11.033 -0.539 -1.673 1.00 43.33 H new ATOM 432 N PHE A 22 9.841 -0.762 -7.537 1.00 12.12 N ATOM 433 CA PHE A 22 9.732 -1.738 -8.614 1.00 51.24 C ATOM 434 C PHE A 22 9.822 -1.057 -9.977 1.00 52.20 C ATOM 435 O PHE A 22 9.251 -1.529 -10.960 1.00 73.53 O ATOM 436 CB PHE A 22 8.414 -2.508 -8.503 1.00 63.31 C ATOM 437 CG PHE A 22 8.412 -3.539 -7.410 1.00 3.24 C ATOM 438 CD1 PHE A 22 9.065 -4.748 -7.579 1.00 64.52 C ATOM 439 CD2 PHE A 22 7.758 -3.296 -6.212 1.00 63.23 C ATOM 440 CE1 PHE A 22 9.065 -5.698 -6.575 1.00 74.41 C ATOM 441 CE2 PHE A 22 7.755 -4.242 -5.205 1.00 35.45 C ATOM 442 CZ PHE A 22 8.410 -5.444 -5.386 1.00 55.04 C ATOM 0 H PHE A 22 8.975 -0.264 -7.330 1.00 12.12 H new ATOM 0 HA PHE A 22 10.563 -2.438 -8.521 1.00 51.24 H new ATOM 0 HB2 PHE A 22 7.603 -1.801 -8.326 1.00 63.31 H new ATOM 0 HB3 PHE A 22 8.208 -2.998 -9.454 1.00 63.31 H new ATOM 0 HD1 PHE A 22 9.580 -4.951 -8.506 1.00 64.52 H new ATOM 0 HD2 PHE A 22 7.245 -2.357 -6.064 1.00 63.23 H new ATOM 0 HE1 PHE A 22 9.577 -6.638 -6.720 1.00 74.41 H new ATOM 0 HE2 PHE A 22 7.241 -4.041 -4.277 1.00 35.45 H new ATOM 0 HZ PHE A 22 8.410 -6.184 -4.599 1.00 55.04 H new