USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 234 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 17 HIS : no HE2:sc= -1.77 K(o=-3.1,f=-6.7!) USER MOD Set 1.2: A 21 HIS : no HE2:sc= -2.67 X(o=-3.1,f=-3.4) USER MOD Set 1.3: A 22 SER OG : rot 63:sc= 1.37 USER MOD Single : A 1 TYR N :NH3+ -177:sc= 0.0821 (180deg=-0.0419) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -1.67 K(o=-1.7,f=-3) USER MOD Single : A 6 HIS : no HD1:sc= -0.0362 X(o=-0.036,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.265 (180deg=0.0222) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 151:sc= -1.71 USER MOD Single : A 25 GLN : amide:sc= -7.37! C(o=-7.4!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.160 -0.846 -0.777 1.00 55.31 N ATOM 2 CA TYR A 1 2.827 -0.790 -1.366 1.00 33.04 C ATOM 3 C TYR A 1 2.594 0.547 -2.062 1.00 11.53 C ATOM 4 O TYR A 1 1.469 1.045 -2.114 1.00 41.53 O ATOM 5 CB TYR A 1 1.762 -1.010 -0.290 1.00 13.11 C ATOM 6 CG TYR A 1 1.669 0.120 0.710 1.00 1.14 C ATOM 7 CD1 TYR A 1 2.646 0.294 1.683 1.00 12.43 C ATOM 8 CD2 TYR A 1 0.605 1.013 0.683 1.00 31.25 C ATOM 9 CE1 TYR A 1 2.565 1.325 2.600 1.00 62.11 C ATOM 10 CE2 TYR A 1 0.517 2.047 1.595 1.00 51.10 C ATOM 11 CZ TYR A 1 1.499 2.199 2.551 1.00 22.13 C ATOM 12 OH TYR A 1 1.414 3.227 3.462 1.00 64.01 O ATOM 0 H1 TYR A 1 4.313 -1.783 -0.354 1.00 55.31 H new ATOM 0 H2 TYR A 1 4.873 -0.679 -1.515 1.00 55.31 H new ATOM 0 H3 TYR A 1 4.245 -0.116 -0.041 1.00 55.31 H new ATOM 0 HA TYR A 1 2.753 -1.583 -2.110 1.00 33.04 H new ATOM 0 HB2 TYR A 1 0.793 -1.139 -0.771 1.00 13.11 H new ATOM 0 HB3 TYR A 1 1.980 -1.937 0.241 1.00 13.11 H new ATOM 0 HD1 TYR A 1 3.483 -0.388 1.723 1.00 12.43 H new ATOM 0 HD2 TYR A 1 -0.167 0.897 -0.064 1.00 31.25 H new ATOM 0 HE1 TYR A 1 3.332 1.446 3.351 1.00 62.11 H new ATOM 0 HE2 TYR A 1 -0.317 2.733 1.559 1.00 51.10 H new ATOM 0 HH TYR A 1 0.604 3.751 3.289 1.00 64.01 H new ATOM 22 N TYR A 2 3.665 1.123 -2.595 1.00 44.42 N ATOM 23 CA TYR A 2 3.580 2.404 -3.287 1.00 2.00 C ATOM 24 C TYR A 2 3.550 2.205 -4.799 1.00 53.33 C ATOM 25 O TYR A 2 2.841 2.913 -5.516 1.00 45.13 O ATOM 26 CB TYR A 2 4.762 3.295 -2.902 1.00 44.12 C ATOM 27 CG TYR A 2 5.904 2.542 -2.258 1.00 61.52 C ATOM 28 CD1 TYR A 2 6.119 2.607 -0.887 1.00 23.31 C ATOM 29 CD2 TYR A 2 6.768 1.765 -3.021 1.00 2.44 C ATOM 30 CE1 TYR A 2 7.161 1.921 -0.294 1.00 65.50 C ATOM 31 CE2 TYR A 2 7.812 1.075 -2.436 1.00 61.21 C ATOM 32 CZ TYR A 2 8.005 1.156 -1.073 1.00 33.43 C ATOM 33 OH TYR A 2 9.044 0.470 -0.487 1.00 3.32 O ATOM 0 H TYR A 2 4.603 0.723 -2.561 1.00 44.42 H new ATOM 0 HA TYR A 2 2.653 2.891 -2.984 1.00 2.00 H new ATOM 0 HB2 TYR A 2 5.130 3.802 -3.794 1.00 44.12 H new ATOM 0 HB3 TYR A 2 4.415 4.068 -2.216 1.00 44.12 H new ATOM 0 HD1 TYR A 2 5.460 3.204 -0.274 1.00 23.31 H new ATOM 0 HD2 TYR A 2 6.621 1.700 -4.089 1.00 2.44 H new ATOM 0 HE1 TYR A 2 7.314 1.983 0.773 1.00 65.50 H new ATOM 0 HE2 TYR A 2 8.474 0.475 -3.043 1.00 61.21 H new ATOM 0 HH TYR A 2 9.541 -0.020 -1.175 1.00 3.32 H new ATOM 43 N HIS A 3 4.323 1.236 -5.278 1.00 3.01 N ATOM 44 CA HIS A 3 4.385 0.942 -6.705 1.00 61.42 C ATOM 45 C HIS A 3 2.986 0.738 -7.279 1.00 21.21 C ATOM 46 O HIS A 3 2.779 0.840 -8.488 1.00 61.03 O ATOM 47 CB HIS A 3 5.237 -0.303 -6.954 1.00 64.02 C ATOM 48 CG HIS A 3 6.204 -0.150 -8.088 1.00 71.11 C ATOM 49 ND1 HIS A 3 6.012 0.738 -9.126 1.00 23.42 N ATOM 50 CD2 HIS A 3 7.376 -0.777 -8.343 1.00 2.12 C ATOM 51 CE1 HIS A 3 7.024 0.649 -9.971 1.00 21.04 C ATOM 52 NE2 HIS A 3 7.866 -0.263 -9.518 1.00 51.22 N ATOM 0 H HIS A 3 4.915 0.641 -4.699 1.00 3.01 H new ATOM 0 HA HIS A 3 4.844 1.794 -7.207 1.00 61.42 H new ATOM 0 HB2 HIS A 3 5.790 -0.543 -6.046 1.00 64.02 H new ATOM 0 HB3 HIS A 3 4.580 -1.148 -7.159 1.00 64.02 H new ATOM 0 HD2 HIS A 3 7.840 -1.540 -7.735 1.00 2.12 H new ATOM 0 HE1 HIS A 3 7.143 1.224 -10.878 1.00 21.04 H new ATOM 0 HE2 HIS A 3 8.738 -0.540 -9.968 1.00 51.22 H new ATOM 60 N PHE A 4 2.029 0.448 -6.403 1.00 42.44 N ATOM 61 CA PHE A 4 0.650 0.228 -6.823 1.00 41.32 C ATOM 62 C PHE A 4 0.080 1.475 -7.494 1.00 21.14 C ATOM 63 O PHE A 4 -0.949 1.415 -8.166 1.00 50.14 O ATOM 64 CB PHE A 4 -0.215 -0.159 -5.622 1.00 72.43 C ATOM 65 CG PHE A 4 -1.101 -1.345 -5.879 1.00 64.23 C ATOM 66 CD1 PHE A 4 -2.468 -1.185 -6.031 1.00 34.21 C ATOM 67 CD2 PHE A 4 -0.565 -2.620 -5.969 1.00 1.13 C ATOM 68 CE1 PHE A 4 -3.286 -2.274 -6.268 1.00 31.21 C ATOM 69 CE2 PHE A 4 -1.377 -3.713 -6.206 1.00 14.51 C ATOM 70 CZ PHE A 4 -2.740 -3.540 -6.354 1.00 43.35 C ATOM 0 H PHE A 4 2.183 0.360 -5.399 1.00 42.44 H new ATOM 0 HA PHE A 4 0.642 -0.588 -7.546 1.00 41.32 H new ATOM 0 HB2 PHE A 4 0.433 -0.377 -4.773 1.00 72.43 H new ATOM 0 HB3 PHE A 4 -0.834 0.693 -5.341 1.00 72.43 H new ATOM 0 HD1 PHE A 4 -2.900 -0.198 -5.964 1.00 34.21 H new ATOM 0 HD2 PHE A 4 0.499 -2.761 -5.853 1.00 1.13 H new ATOM 0 HE1 PHE A 4 -4.351 -2.135 -6.386 1.00 31.21 H new ATOM 0 HE2 PHE A 4 -0.947 -4.701 -6.275 1.00 14.51 H new ATOM 0 HZ PHE A 4 -3.377 -4.393 -6.537 1.00 43.35 H new ATOM 80 N TRP A 5 0.756 2.602 -7.304 1.00 40.22 N ATOM 81 CA TRP A 5 0.317 3.864 -7.890 1.00 21.13 C ATOM 82 C TRP A 5 0.431 3.827 -9.410 1.00 13.23 C ATOM 83 O TRP A 5 -0.401 4.396 -10.118 1.00 44.20 O ATOM 84 CB TRP A 5 1.144 5.024 -7.332 1.00 71.40 C ATOM 85 CG TRP A 5 2.534 5.085 -7.890 1.00 33.51 C ATOM 86 CD1 TRP A 5 3.407 4.044 -8.031 1.00 34.33 C ATOM 87 CD2 TRP A 5 3.210 6.247 -8.379 1.00 44.44 C ATOM 88 NE1 TRP A 5 4.585 4.490 -8.578 1.00 64.43 N ATOM 89 CE2 TRP A 5 4.490 5.838 -8.802 1.00 61.43 C ATOM 90 CE3 TRP A 5 2.859 7.594 -8.504 1.00 4.23 C ATOM 91 CZ2 TRP A 5 5.417 6.728 -9.338 1.00 60.52 C ATOM 92 CZ3 TRP A 5 3.781 8.476 -9.035 1.00 54.35 C ATOM 93 CH2 TRP A 5 5.047 8.040 -9.448 1.00 52.32 C ATOM 0 H TRP A 5 1.609 2.668 -6.749 1.00 40.22 H new ATOM 0 HA TRP A 5 -0.730 4.014 -7.627 1.00 21.13 H new ATOM 0 HB2 TRP A 5 0.632 5.962 -7.547 1.00 71.40 H new ATOM 0 HB3 TRP A 5 1.199 4.933 -6.247 1.00 71.40 H new ATOM 0 HD1 TRP A 5 3.201 3.021 -7.753 1.00 34.33 H new ATOM 0 HE1 TRP A 5 5.399 3.911 -8.784 1.00 64.43 H new ATOM 0 HE3 TRP A 5 1.885 7.939 -8.191 1.00 4.23 H new ATOM 0 HZ2 TRP A 5 6.394 6.394 -9.656 1.00 60.52 H new ATOM 0 HZ3 TRP A 5 3.521 9.520 -9.133 1.00 54.35 H new ATOM 0 HH2 TRP A 5 5.744 8.754 -9.861 1.00 52.32 H new ATOM 104 N HIS A 6 1.464 3.154 -9.906 1.00 3.53 N ATOM 105 CA HIS A 6 1.685 3.043 -11.343 1.00 44.32 C ATOM 106 C HIS A 6 1.449 1.613 -11.820 1.00 41.53 C ATOM 107 O HIS A 6 0.907 1.392 -12.903 1.00 65.23 O ATOM 108 CB HIS A 6 3.106 3.483 -11.698 1.00 1.44 C ATOM 109 CG HIS A 6 3.168 4.817 -12.376 1.00 3.31 C ATOM 110 ND1 HIS A 6 4.004 5.082 -13.441 1.00 34.13 N ATOM 111 CD2 HIS A 6 2.491 5.965 -12.136 1.00 64.34 C ATOM 112 CE1 HIS A 6 3.839 6.335 -13.826 1.00 20.23 C ATOM 113 NE2 HIS A 6 2.926 6.892 -13.051 1.00 4.44 N ATOM 0 H HIS A 6 2.161 2.677 -9.334 1.00 3.53 H new ATOM 0 HA HIS A 6 0.974 3.698 -11.846 1.00 44.32 H new ATOM 0 HB2 HIS A 6 3.704 3.519 -10.788 1.00 1.44 H new ATOM 0 HB3 HIS A 6 3.558 2.733 -12.347 1.00 1.44 H new ATOM 0 HD2 HIS A 6 1.748 6.122 -11.368 1.00 64.34 H new ATOM 0 HE1 HIS A 6 4.362 6.821 -14.636 1.00 20.23 H new ATOM 0 HE2 HIS A 6 2.597 7.855 -13.121 1.00 4.44 H new ATOM 121 N ARG A 7 1.860 0.647 -11.005 1.00 53.41 N ATOM 122 CA ARG A 7 1.694 -0.761 -11.345 1.00 44.31 C ATOM 123 C ARG A 7 0.229 -1.174 -11.252 1.00 55.01 C ATOM 124 O ARG A 7 -0.398 -1.507 -12.257 1.00 52.42 O ATOM 125 CB ARG A 7 2.541 -1.634 -10.418 1.00 4.04 C ATOM 126 CG ARG A 7 4.012 -1.251 -10.396 1.00 22.05 C ATOM 127 CD ARG A 7 4.800 -2.006 -11.454 1.00 65.50 C ATOM 128 NE ARG A 7 4.274 -1.776 -12.797 1.00 5.32 N ATOM 129 CZ ARG A 7 4.483 -0.659 -13.486 1.00 33.22 C ATOM 130 NH1 ARG A 7 5.202 0.323 -12.961 1.00 64.02 N ATOM 131 NH2 ARG A 7 3.971 -0.524 -14.702 1.00 52.25 N ATOM 0 H ARG A 7 2.310 0.814 -10.105 1.00 53.41 H new ATOM 0 HA ARG A 7 2.028 -0.903 -12.373 1.00 44.31 H new ATOM 0 HB2 ARG A 7 2.142 -1.568 -9.406 1.00 4.04 H new ATOM 0 HB3 ARG A 7 2.450 -2.675 -10.729 1.00 4.04 H new ATOM 0 HG2 ARG A 7 4.112 -0.178 -10.562 1.00 22.05 H new ATOM 0 HG3 ARG A 7 4.429 -1.461 -9.411 1.00 22.05 H new ATOM 0 HD2 ARG A 7 5.845 -1.698 -11.416 1.00 65.50 H new ATOM 0 HD3 ARG A 7 4.774 -3.073 -11.232 1.00 65.50 H new ATOM 0 HE ARG A 7 3.716 -2.512 -13.229 1.00 5.32 H new ATOM 0 HH11 ARG A 7 5.597 0.222 -12.026 1.00 64.02 H new ATOM 0 HH12 ARG A 7 5.361 1.179 -13.492 1.00 64.02 H new ATOM 0 HH21 ARG A 7 3.417 -1.278 -15.109 1.00 52.25 H new ATOM 0 HH22 ARG A 7 4.132 0.333 -15.231 1.00 52.25 H new ATOM 145 N GLY A 8 -0.312 -1.151 -10.037 1.00 41.34 N ATOM 146 CA GLY A 8 -1.699 -1.526 -9.835 1.00 52.35 C ATOM 147 C GLY A 8 -2.653 -0.685 -10.661 1.00 70.42 C ATOM 148 O GLY A 8 -3.792 -1.085 -10.905 1.00 44.35 O ATOM 0 H GLY A 8 0.186 -0.879 -9.189 1.00 41.34 H new ATOM 0 HA2 GLY A 8 -1.829 -2.577 -10.093 1.00 52.35 H new ATOM 0 HA3 GLY A 8 -1.950 -1.423 -8.779 1.00 52.35 H new ATOM 152 N VAL A 9 -2.189 0.484 -11.091 1.00 62.44 N ATOM 153 CA VAL A 9 -3.009 1.383 -11.894 1.00 2.20 C ATOM 154 C VAL A 9 -2.816 1.121 -13.383 1.00 43.23 C ATOM 155 O VAL A 9 -3.590 1.597 -14.215 1.00 5.01 O ATOM 156 CB VAL A 9 -2.680 2.858 -11.596 1.00 42.25 C ATOM 157 CG1 VAL A 9 -3.602 3.780 -12.380 1.00 33.33 C ATOM 158 CG2 VAL A 9 -2.778 3.135 -10.104 1.00 21.12 C ATOM 0 H VAL A 9 -1.250 0.831 -10.897 1.00 62.44 H new ATOM 0 HA VAL A 9 -4.048 1.189 -11.626 1.00 2.20 H new ATOM 0 HB VAL A 9 -1.655 3.054 -11.912 1.00 42.25 H new ATOM 0 HG11 VAL A 9 -3.355 4.818 -12.157 1.00 33.33 H new ATOM 0 HG12 VAL A 9 -3.476 3.599 -13.447 1.00 33.33 H new ATOM 0 HG13 VAL A 9 -4.637 3.585 -12.098 1.00 33.33 H new ATOM 0 HG21 VAL A 9 -2.542 4.182 -9.912 1.00 21.12 H new ATOM 0 HG22 VAL A 9 -3.790 2.922 -9.760 1.00 21.12 H new ATOM 0 HG23 VAL A 9 -2.072 2.500 -9.569 1.00 21.12 H new ATOM 168 N THR A 10 -1.777 0.360 -13.715 1.00 74.01 N ATOM 169 CA THR A 10 -1.481 0.035 -15.104 1.00 72.54 C ATOM 170 C THR A 10 -2.685 -0.602 -15.789 1.00 34.33 C ATOM 171 O THR A 10 -2.769 -0.636 -17.017 1.00 31.14 O ATOM 172 CB THR A 10 -0.278 -0.921 -15.213 1.00 73.44 C ATOM 173 OG1 THR A 10 0.312 -0.819 -16.514 1.00 23.41 O ATOM 174 CG2 THR A 10 -0.704 -2.359 -14.956 1.00 13.23 C ATOM 0 H THR A 10 -1.127 -0.042 -13.040 1.00 74.01 H new ATOM 0 HA THR A 10 -1.237 0.973 -15.603 1.00 72.54 H new ATOM 0 HB THR A 10 0.455 -0.635 -14.458 1.00 73.44 H new ATOM 0 HG1 THR A 10 1.077 -1.429 -16.575 1.00 23.41 H new ATOM 0 HG21 THR A 10 0.162 -3.015 -15.038 1.00 13.23 H new ATOM 0 HG22 THR A 10 -1.127 -2.440 -13.954 1.00 13.23 H new ATOM 0 HG23 THR A 10 -1.453 -2.653 -15.691 1.00 13.23 H new ATOM 182 N LYS A 11 -3.617 -1.106 -14.987 1.00 35.20 N ATOM 183 CA LYS A 11 -4.820 -1.741 -15.515 1.00 5.25 C ATOM 184 C LYS A 11 -5.551 -0.807 -16.473 1.00 75.35 C ATOM 185 O LYS A 11 -6.032 -1.234 -17.524 1.00 11.43 O ATOM 186 CB LYS A 11 -5.751 -2.146 -14.370 1.00 72.42 C ATOM 187 CG LYS A 11 -7.124 -1.500 -14.445 1.00 5.21 C ATOM 188 CD LYS A 11 -8.024 -1.970 -13.315 1.00 21.40 C ATOM 189 CE LYS A 11 -8.988 -3.049 -13.783 1.00 73.43 C ATOM 190 NZ LYS A 11 -8.793 -4.327 -13.044 1.00 24.12 N ATOM 0 H LYS A 11 -3.563 -1.087 -13.969 1.00 35.20 H new ATOM 0 HA LYS A 11 -4.520 -2.634 -16.064 1.00 5.25 H new ATOM 0 HB2 LYS A 11 -5.868 -3.230 -14.374 1.00 72.42 H new ATOM 0 HB3 LYS A 11 -5.284 -1.879 -13.422 1.00 72.42 H new ATOM 0 HG2 LYS A 11 -7.020 -0.416 -14.401 1.00 5.21 H new ATOM 0 HG3 LYS A 11 -7.587 -1.737 -15.403 1.00 5.21 H new ATOM 0 HD2 LYS A 11 -7.413 -2.355 -12.498 1.00 21.40 H new ATOM 0 HD3 LYS A 11 -8.587 -1.124 -12.921 1.00 21.40 H new ATOM 0 HE2 LYS A 11 -10.013 -2.704 -13.647 1.00 73.43 H new ATOM 0 HE3 LYS A 11 -8.849 -3.222 -14.850 1.00 73.43 H new ATOM 0 HZ1 LYS A 11 -9.047 -5.126 -13.659 1.00 24.12 H new ATOM 0 HZ2 LYS A 11 -7.797 -4.414 -12.757 1.00 24.12 H new ATOM 0 HZ3 LYS A 11 -9.399 -4.335 -12.199 1.00 24.12 H new ATOM 204 N ARG A 12 -5.631 0.467 -16.106 1.00 11.41 N ATOM 205 CA ARG A 12 -6.304 1.461 -16.934 1.00 71.30 C ATOM 206 C ARG A 12 -5.380 1.963 -18.040 1.00 32.22 C ATOM 207 O ARG A 12 -5.838 2.494 -19.051 1.00 50.04 O ATOM 208 CB ARG A 12 -6.776 2.636 -16.076 1.00 1.10 C ATOM 209 CG ARG A 12 -5.762 3.765 -15.979 1.00 34.42 C ATOM 210 CD ARG A 12 -5.796 4.427 -14.610 1.00 50.25 C ATOM 211 NE ARG A 12 -6.795 5.490 -14.542 1.00 0.34 N ATOM 212 CZ ARG A 12 -7.130 6.112 -13.417 1.00 32.05 C ATOM 213 NH1 ARG A 12 -6.549 5.779 -12.272 1.00 62.35 N ATOM 214 NH2 ARG A 12 -8.048 7.070 -13.435 1.00 34.34 N ATOM 0 H ARG A 12 -5.238 0.836 -15.240 1.00 11.41 H new ATOM 0 HA ARG A 12 -7.170 0.987 -17.395 1.00 71.30 H new ATOM 0 HB2 ARG A 12 -7.705 3.028 -16.491 1.00 1.10 H new ATOM 0 HB3 ARG A 12 -7.002 2.275 -15.073 1.00 1.10 H new ATOM 0 HG2 ARG A 12 -4.762 3.375 -16.171 1.00 34.42 H new ATOM 0 HG3 ARG A 12 -5.968 4.508 -16.749 1.00 34.42 H new ATOM 0 HD2 ARG A 12 -6.012 3.677 -13.850 1.00 50.25 H new ATOM 0 HD3 ARG A 12 -4.813 4.838 -14.381 1.00 50.25 H new ATOM 0 HE ARG A 12 -7.261 5.770 -15.405 1.00 0.34 H new ATOM 0 HH11 ARG A 12 -5.843 5.043 -12.254 1.00 62.35 H new ATOM 0 HH12 ARG A 12 -6.809 6.259 -11.410 1.00 62.35 H new ATOM 0 HH21 ARG A 12 -8.497 7.329 -14.313 1.00 34.34 H new ATOM 0 HH22 ARG A 12 -8.304 7.547 -12.571 1.00 34.34 H new ATOM 228 N SER A 13 -4.078 1.791 -17.839 1.00 5.22 N ATOM 229 CA SER A 13 -3.089 2.231 -18.816 1.00 61.34 C ATOM 230 C SER A 13 -2.871 1.165 -19.886 1.00 31.52 C ATOM 231 O SER A 13 -2.353 1.449 -20.967 1.00 10.05 O ATOM 232 CB SER A 13 -1.763 2.552 -18.123 1.00 54.35 C ATOM 233 OG SER A 13 -1.557 3.952 -18.042 1.00 62.14 O ATOM 0 H SER A 13 -3.683 1.350 -17.008 1.00 5.22 H new ATOM 0 HA SER A 13 -3.467 3.133 -19.297 1.00 61.34 H new ATOM 0 HB2 SER A 13 -1.759 2.122 -17.121 1.00 54.35 H new ATOM 0 HB3 SER A 13 -0.941 2.091 -18.671 1.00 54.35 H new ATOM 0 HG SER A 13 -0.704 4.132 -17.594 1.00 62.14 H new ATOM 239 N LEU A 14 -3.270 -0.064 -19.577 1.00 32.22 N ATOM 240 CA LEU A 14 -3.120 -1.175 -20.510 1.00 64.14 C ATOM 241 C LEU A 14 -4.437 -1.474 -21.219 1.00 11.34 C ATOM 242 O LEU A 14 -4.449 -1.933 -22.361 1.00 14.43 O ATOM 243 CB LEU A 14 -2.629 -2.423 -19.774 1.00 41.11 C ATOM 244 CG LEU A 14 -3.575 -2.994 -18.717 1.00 4.43 C ATOM 245 CD1 LEU A 14 -4.527 -4.002 -19.341 1.00 0.23 C ATOM 246 CD2 LEU A 14 -2.785 -3.633 -17.584 1.00 64.43 C ATOM 0 H LEU A 14 -3.700 -0.316 -18.687 1.00 32.22 H new ATOM 0 HA LEU A 14 -2.382 -0.889 -21.260 1.00 64.14 H new ATOM 0 HB2 LEU A 14 -2.429 -3.200 -20.512 1.00 41.11 H new ATOM 0 HB3 LEU A 14 -1.679 -2.187 -19.294 1.00 41.11 H new ATOM 0 HG LEU A 14 -4.165 -2.176 -18.305 1.00 4.43 H new ATOM 0 HD11 LEU A 14 -5.192 -4.397 -18.574 1.00 0.23 H new ATOM 0 HD12 LEU A 14 -5.117 -3.513 -20.116 1.00 0.23 H new ATOM 0 HD13 LEU A 14 -3.955 -4.819 -19.781 1.00 0.23 H new ATOM 0 HD21 LEU A 14 -3.474 -4.034 -16.841 1.00 64.43 H new ATOM 0 HD22 LEU A 14 -2.169 -4.440 -17.980 1.00 64.43 H new ATOM 0 HD23 LEU A 14 -2.145 -2.883 -17.118 1.00 64.43 H new ATOM 258 N SER A 15 -5.545 -1.208 -20.533 1.00 62.24 N ATOM 259 CA SER A 15 -6.868 -1.450 -21.096 1.00 51.12 C ATOM 260 C SER A 15 -6.846 -1.312 -22.615 1.00 41.04 C ATOM 261 O SER A 15 -7.173 -2.241 -23.354 1.00 22.54 O ATOM 262 CB SER A 15 -7.885 -0.475 -20.499 1.00 72.41 C ATOM 263 OG SER A 15 -7.264 0.417 -19.591 1.00 2.14 O ATOM 0 H SER A 15 -5.552 -0.825 -19.588 1.00 62.24 H new ATOM 0 HA SER A 15 -7.161 -2.469 -20.846 1.00 51.12 H new ATOM 0 HB2 SER A 15 -8.364 0.090 -21.298 1.00 72.41 H new ATOM 0 HB3 SER A 15 -8.670 -1.032 -19.987 1.00 72.41 H new ATOM 0 HG SER A 15 -7.754 1.266 -19.580 1.00 2.14 H new ATOM 269 N PRO A 16 -6.451 -0.123 -23.095 1.00 21.20 N ATOM 270 CA PRO A 16 -6.376 0.166 -24.530 1.00 65.11 C ATOM 271 C PRO A 16 -5.247 -0.596 -25.217 1.00 31.14 C ATOM 272 O PRO A 16 -4.378 0.001 -25.853 1.00 55.21 O ATOM 273 CB PRO A 16 -6.108 1.672 -24.575 1.00 1.42 C ATOM 274 CG PRO A 16 -5.449 1.979 -23.275 1.00 24.24 C ATOM 275 CD PRO A 16 -6.047 1.030 -22.273 1.00 62.12 C ATOM 0 HA PRO A 16 -7.283 -0.136 -25.054 1.00 65.11 H new ATOM 0 HB2 PRO A 16 -5.466 1.935 -25.416 1.00 1.42 H new ATOM 0 HB3 PRO A 16 -7.034 2.235 -24.692 1.00 1.42 H new ATOM 0 HG2 PRO A 16 -4.369 1.845 -23.343 1.00 24.24 H new ATOM 0 HG3 PRO A 16 -5.624 3.015 -22.984 1.00 24.24 H new ATOM 0 HD2 PRO A 16 -5.324 0.745 -21.508 1.00 62.12 H new ATOM 0 HD3 PRO A 16 -6.898 1.474 -21.757 1.00 62.12 H new ATOM 283 N HIS A 17 -5.266 -1.919 -25.084 1.00 1.42 N ATOM 284 CA HIS A 17 -4.244 -2.763 -25.693 1.00 0.32 C ATOM 285 C HIS A 17 -4.870 -3.998 -26.332 1.00 72.32 C ATOM 286 O HIS A 17 -6.089 -4.080 -26.483 1.00 72.53 O ATOM 287 CB HIS A 17 -3.211 -3.183 -24.647 1.00 65.35 C ATOM 288 CG HIS A 17 -3.701 -4.248 -23.716 1.00 25.55 C ATOM 289 ND1 HIS A 17 -2.858 -5.123 -23.062 1.00 42.22 N ATOM 290 CD2 HIS A 17 -4.955 -4.576 -23.327 1.00 70.42 C ATOM 291 CE1 HIS A 17 -3.573 -5.944 -22.314 1.00 1.43 C ATOM 292 NE2 HIS A 17 -4.849 -5.633 -22.456 1.00 43.23 N ATOM 0 H HIS A 17 -5.977 -2.429 -24.560 1.00 1.42 H new ATOM 0 HA HIS A 17 -3.747 -2.185 -26.472 1.00 0.32 H new ATOM 0 HB2 HIS A 17 -2.316 -3.540 -25.156 1.00 65.35 H new ATOM 0 HB3 HIS A 17 -2.919 -2.309 -24.065 1.00 65.35 H new ATOM 0 HD1 HIS A 17 -1.841 -5.134 -23.143 1.00 42.22 H new ATOM 0 HD2 HIS A 17 -5.869 -4.096 -23.643 1.00 70.42 H new ATOM 0 HE1 HIS A 17 -3.181 -6.735 -21.692 1.00 1.43 H new ATOM 300 N ARG A 18 -4.028 -4.956 -26.706 1.00 73.13 N ATOM 301 CA ARG A 18 -4.499 -6.186 -27.331 1.00 73.22 C ATOM 302 C ARG A 18 -5.669 -6.779 -26.551 1.00 51.10 C ATOM 303 O ARG A 18 -5.502 -7.355 -25.476 1.00 1.23 O ATOM 304 CB ARG A 18 -3.363 -7.206 -27.420 1.00 24.11 C ATOM 305 CG ARG A 18 -2.536 -7.088 -28.690 1.00 10.01 C ATOM 306 CD ARG A 18 -3.122 -7.926 -29.816 1.00 2.23 C ATOM 307 NE ARG A 18 -3.634 -7.098 -30.905 1.00 23.13 N ATOM 308 CZ ARG A 18 -2.859 -6.529 -31.821 1.00 53.45 C ATOM 309 NH1 ARG A 18 -1.545 -6.697 -31.781 1.00 3.21 N ATOM 310 NH2 ARG A 18 -3.400 -5.789 -32.782 1.00 23.42 N ATOM 0 H ARG A 18 -3.016 -4.904 -26.587 1.00 73.13 H new ATOM 0 HA ARG A 18 -4.841 -5.944 -28.337 1.00 73.22 H new ATOM 0 HB2 ARG A 18 -2.708 -7.084 -26.557 1.00 24.11 H new ATOM 0 HB3 ARG A 18 -3.783 -8.210 -27.362 1.00 24.11 H new ATOM 0 HG2 ARG A 18 -2.488 -6.044 -28.999 1.00 10.01 H new ATOM 0 HG3 ARG A 18 -1.513 -7.408 -28.491 1.00 10.01 H new ATOM 0 HD2 ARG A 18 -2.357 -8.600 -30.202 1.00 2.23 H new ATOM 0 HD3 ARG A 18 -3.927 -8.548 -29.424 1.00 2.23 H new ATOM 0 HE ARG A 18 -4.641 -6.949 -30.965 1.00 23.13 H new ATOM 0 HH11 ARG A 18 -1.126 -7.265 -31.045 1.00 3.21 H new ATOM 0 HH12 ARG A 18 -0.953 -6.258 -32.486 1.00 3.21 H new ATOM 0 HH21 ARG A 18 -4.411 -5.658 -32.817 1.00 23.42 H new ATOM 0 HH22 ARG A 18 -2.805 -5.352 -33.485 1.00 23.42 H new ATOM 324 N PRO A 19 -6.883 -6.635 -27.104 1.00 22.13 N ATOM 325 CA PRO A 19 -8.104 -7.149 -26.477 1.00 30.42 C ATOM 326 C PRO A 19 -8.168 -8.673 -26.496 1.00 11.23 C ATOM 327 O PRO A 19 -9.125 -9.269 -26.002 1.00 72.40 O ATOM 328 CB PRO A 19 -9.222 -6.556 -27.338 1.00 63.53 C ATOM 329 CG PRO A 19 -8.590 -6.316 -28.666 1.00 3.23 C ATOM 330 CD PRO A 19 -7.156 -5.960 -28.383 1.00 53.14 C ATOM 0 HA PRO A 19 -8.168 -6.875 -25.424 1.00 30.42 H new ATOM 0 HB2 PRO A 19 -10.065 -7.242 -27.419 1.00 63.53 H new ATOM 0 HB3 PRO A 19 -9.604 -5.630 -26.908 1.00 63.53 H new ATOM 0 HG2 PRO A 19 -8.655 -7.204 -29.295 1.00 3.23 H new ATOM 0 HG3 PRO A 19 -9.095 -5.510 -29.199 1.00 3.23 H new ATOM 0 HD2 PRO A 19 -6.492 -6.311 -29.172 1.00 53.14 H new ATOM 0 HD3 PRO A 19 -7.017 -4.882 -28.306 1.00 53.14 H new ATOM 338 N ARG A 20 -7.143 -9.296 -27.068 1.00 34.52 N ATOM 339 CA ARG A 20 -7.084 -10.751 -27.151 1.00 53.23 C ATOM 340 C ARG A 20 -7.075 -11.375 -25.759 1.00 61.31 C ATOM 341 O ARG A 20 -8.022 -12.058 -25.367 1.00 62.21 O ATOM 342 CB ARG A 20 -5.840 -11.188 -27.927 1.00 31.25 C ATOM 343 CG ARG A 20 -5.246 -12.499 -27.436 1.00 12.51 C ATOM 344 CD ARG A 20 -4.453 -13.195 -28.531 1.00 32.24 C ATOM 345 NE ARG A 20 -3.913 -14.476 -28.084 1.00 63.30 N ATOM 346 CZ ARG A 20 -2.942 -15.126 -28.718 1.00 13.54 C ATOM 347 NH1 ARG A 20 -2.409 -14.616 -29.819 1.00 45.11 N ATOM 348 NH2 ARG A 20 -2.504 -16.287 -28.249 1.00 43.03 N ATOM 0 H ARG A 20 -6.343 -8.817 -27.481 1.00 34.52 H new ATOM 0 HA ARG A 20 -7.973 -11.097 -27.679 1.00 53.23 H new ATOM 0 HB2 ARG A 20 -6.096 -11.287 -28.982 1.00 31.25 H new ATOM 0 HB3 ARG A 20 -5.084 -10.406 -27.855 1.00 31.25 H new ATOM 0 HG2 ARG A 20 -4.598 -12.308 -26.581 1.00 12.51 H new ATOM 0 HG3 ARG A 20 -6.045 -13.155 -27.091 1.00 12.51 H new ATOM 0 HD2 ARG A 20 -5.094 -13.354 -29.398 1.00 32.24 H new ATOM 0 HD3 ARG A 20 -3.636 -12.550 -28.853 1.00 32.24 H new ATOM 0 HE ARG A 20 -4.302 -14.895 -27.239 1.00 63.30 H new ATOM 0 HH11 ARG A 20 -2.744 -13.723 -30.181 1.00 45.11 H new ATOM 0 HH12 ARG A 20 -1.664 -15.116 -30.304 1.00 45.11 H new ATOM 0 HH21 ARG A 20 -2.912 -16.681 -27.402 1.00 43.03 H new ATOM 0 HH22 ARG A 20 -1.759 -16.785 -28.736 1.00 43.03 H new ATOM 362 N HIS A 21 -5.998 -11.137 -25.016 1.00 75.14 N ATOM 363 CA HIS A 21 -5.866 -11.676 -23.668 1.00 23.14 C ATOM 364 C HIS A 21 -6.490 -10.734 -22.642 1.00 72.53 C ATOM 365 O HIS A 21 -6.721 -11.115 -21.495 1.00 23.43 O ATOM 366 CB HIS A 21 -4.393 -11.910 -23.332 1.00 4.02 C ATOM 367 CG HIS A 21 -3.578 -10.653 -23.301 1.00 74.31 C ATOM 368 ND1 HIS A 21 -2.363 -10.559 -22.656 1.00 72.33 N ATOM 369 CD2 HIS A 21 -3.811 -9.435 -23.842 1.00 43.53 C ATOM 370 CE1 HIS A 21 -1.884 -9.337 -22.801 1.00 10.34 C ATOM 371 NE2 HIS A 21 -2.743 -8.634 -23.517 1.00 32.31 N ATOM 0 H HIS A 21 -5.205 -10.575 -25.325 1.00 75.14 H new ATOM 0 HA HIS A 21 -6.396 -12.628 -23.631 1.00 23.14 H new ATOM 0 HB2 HIS A 21 -4.324 -12.402 -22.362 1.00 4.02 H new ATOM 0 HB3 HIS A 21 -3.965 -12.592 -24.067 1.00 4.02 H new ATOM 0 HD1 HIS A 21 -1.906 -11.315 -22.147 1.00 72.33 H new ATOM 0 HD2 HIS A 21 -4.675 -9.146 -24.421 1.00 43.53 H new ATOM 0 HE1 HIS A 21 -0.948 -8.974 -22.402 1.00 10.34 H new ATOM 379 N SER A 22 -6.761 -9.503 -23.064 1.00 64.42 N ATOM 380 CA SER A 22 -7.354 -8.506 -22.181 1.00 41.14 C ATOM 381 C SER A 22 -8.572 -9.075 -21.460 1.00 3.14 C ATOM 382 O SER A 22 -8.972 -8.577 -20.407 1.00 51.34 O ATOM 383 CB SER A 22 -7.754 -7.262 -22.978 1.00 30.50 C ATOM 384 OG SER A 22 -7.582 -6.086 -22.207 1.00 40.22 O ATOM 0 H SER A 22 -6.579 -9.172 -24.012 1.00 64.42 H new ATOM 0 HA SER A 22 -6.609 -8.228 -21.435 1.00 41.14 H new ATOM 0 HB2 SER A 22 -7.152 -7.198 -23.884 1.00 30.50 H new ATOM 0 HB3 SER A 22 -8.794 -7.346 -23.292 1.00 30.50 H new ATOM 0 HG SER A 22 -6.633 -5.973 -21.990 1.00 40.22 H new ATOM 390 N ARG A 23 -9.156 -10.122 -22.033 1.00 50.42 N ATOM 391 CA ARG A 23 -10.329 -10.759 -21.446 1.00 42.43 C ATOM 392 C ARG A 23 -9.993 -11.370 -20.089 1.00 74.01 C ATOM 393 O ARG A 23 -10.838 -11.422 -19.194 1.00 22.12 O ATOM 394 CB ARG A 23 -10.872 -11.838 -22.384 1.00 21.50 C ATOM 395 CG ARG A 23 -11.891 -11.319 -23.385 1.00 62.42 C ATOM 396 CD ARG A 23 -13.314 -11.553 -22.903 1.00 52.14 C ATOM 397 NE ARG A 23 -13.925 -12.714 -23.544 1.00 33.42 N ATOM 398 CZ ARG A 23 -14.279 -12.746 -24.824 1.00 34.43 C ATOM 399 NH1 ARG A 23 -14.084 -11.686 -25.596 1.00 21.42 N ATOM 400 NH2 ARG A 23 -14.830 -13.841 -25.334 1.00 11.42 N ATOM 0 H ARG A 23 -8.836 -10.547 -22.903 1.00 50.42 H new ATOM 0 HA ARG A 23 -11.093 -9.995 -21.302 1.00 42.43 H new ATOM 0 HB2 ARG A 23 -10.040 -12.289 -22.926 1.00 21.50 H new ATOM 0 HB3 ARG A 23 -11.330 -12.628 -21.789 1.00 21.50 H new ATOM 0 HG2 ARG A 23 -11.732 -10.253 -23.549 1.00 62.42 H new ATOM 0 HG3 ARG A 23 -11.745 -11.814 -24.345 1.00 62.42 H new ATOM 0 HD2 ARG A 23 -13.312 -11.695 -21.822 1.00 52.14 H new ATOM 0 HD3 ARG A 23 -13.916 -10.668 -23.107 1.00 52.14 H new ATOM 0 HE ARG A 23 -14.089 -13.546 -22.978 1.00 33.42 H new ATOM 0 HH11 ARG A 23 -13.661 -10.843 -25.208 1.00 21.42 H new ATOM 0 HH12 ARG A 23 -14.357 -11.713 -26.578 1.00 21.42 H new ATOM 0 HH21 ARG A 23 -14.982 -14.658 -24.743 1.00 11.42 H new ATOM 0 HH22 ARG A 23 -15.102 -13.865 -26.317 1.00 11.42 H new ATOM 414 N LEU A 24 -8.756 -11.832 -19.944 1.00 34.02 N ATOM 415 CA LEU A 24 -8.309 -12.441 -18.696 1.00 3.31 C ATOM 416 C LEU A 24 -7.518 -11.443 -17.856 1.00 51.41 C ATOM 417 O LEU A 24 -7.246 -11.685 -16.681 1.00 13.14 O ATOM 418 CB LEU A 24 -7.450 -13.673 -18.986 1.00 35.31 C ATOM 419 CG LEU A 24 -6.036 -13.401 -19.500 1.00 14.30 C ATOM 420 CD1 LEU A 24 -5.106 -13.060 -18.347 1.00 4.33 C ATOM 421 CD2 LEU A 24 -5.511 -14.600 -20.276 1.00 4.34 C ATOM 0 H LEU A 24 -8.045 -11.797 -20.675 1.00 34.02 H new ATOM 0 HA LEU A 24 -9.191 -12.745 -18.132 1.00 3.31 H new ATOM 0 HB2 LEU A 24 -7.375 -14.262 -18.072 1.00 35.31 H new ATOM 0 HB3 LEU A 24 -7.970 -14.288 -19.720 1.00 35.31 H new ATOM 0 HG LEU A 24 -6.073 -12.546 -20.175 1.00 14.30 H new ATOM 0 HD11 LEU A 24 -4.104 -12.870 -18.732 1.00 4.33 H new ATOM 0 HD12 LEU A 24 -5.473 -12.171 -17.834 1.00 4.33 H new ATOM 0 HD13 LEU A 24 -5.073 -13.895 -17.647 1.00 4.33 H new ATOM 0 HD21 LEU A 24 -4.504 -14.389 -20.634 1.00 4.34 H new ATOM 0 HD22 LEU A 24 -5.489 -15.474 -19.625 1.00 4.34 H new ATOM 0 HD23 LEU A 24 -6.164 -14.798 -21.126 1.00 4.34 H new ATOM 433 N GLN A 25 -7.154 -10.320 -18.467 1.00 53.14 N ATOM 434 CA GLN A 25 -6.396 -9.285 -17.775 1.00 13.42 C ATOM 435 C GLN A 25 -7.330 -8.292 -17.090 1.00 33.30 C ATOM 436 O GLN A 25 -7.058 -7.833 -15.981 1.00 11.13 O ATOM 437 CB GLN A 25 -5.483 -8.549 -18.757 1.00 25.05 C ATOM 438 CG GLN A 25 -5.704 -7.045 -18.784 1.00 22.33 C ATOM 439 CD GLN A 25 -5.254 -6.366 -17.505 1.00 35.11 C ATOM 440 OE1 GLN A 25 -4.163 -6.630 -16.999 1.00 14.33 O ATOM 441 NE2 GLN A 25 -6.095 -5.486 -16.975 1.00 53.50 N ATOM 0 H GLN A 25 -7.372 -10.104 -19.440 1.00 53.14 H new ATOM 0 HA GLN A 25 -5.785 -9.767 -17.012 1.00 13.42 H new ATOM 0 HB2 GLN A 25 -4.444 -8.750 -18.495 1.00 25.05 H new ATOM 0 HB3 GLN A 25 -5.643 -8.949 -19.758 1.00 25.05 H new ATOM 0 HG2 GLN A 25 -5.163 -6.617 -19.628 1.00 22.33 H new ATOM 0 HG3 GLN A 25 -6.762 -6.840 -18.947 1.00 22.33 H new ATOM 0 HE21 GLN A 25 -6.989 -5.298 -17.428 1.00 53.50 H new ATOM 0 HE22 GLN A 25 -5.847 -4.998 -16.114 1.00 53.50 H new ATOM 450 N ARG A 26 -8.432 -7.966 -17.758 1.00 44.23 N ATOM 451 CA ARG A 26 -9.405 -7.026 -17.215 1.00 31.55 C ATOM 452 C ARG A 26 -9.831 -7.438 -15.808 1.00 60.23 C ATOM 453 O ARG A 26 -9.380 -6.861 -14.819 1.00 23.33 O ATOM 454 CB ARG A 26 -10.631 -6.944 -18.126 1.00 64.15 C ATOM 455 CG ARG A 26 -10.924 -5.539 -18.626 1.00 74.03 C ATOM 456 CD ARG A 26 -12.164 -5.509 -19.506 1.00 51.24 C ATOM 457 NE ARG A 26 -11.918 -6.099 -20.819 1.00 42.14 N ATOM 458 CZ ARG A 26 -12.882 -6.399 -21.683 1.00 3.31 C ATOM 459 NH1 ARG A 26 -14.150 -6.164 -21.374 1.00 25.51 N ATOM 460 NH2 ARG A 26 -12.578 -6.934 -22.859 1.00 10.44 N ATOM 0 H ARG A 26 -8.673 -8.339 -18.676 1.00 44.23 H new ATOM 0 HA ARG A 26 -8.934 -6.044 -17.162 1.00 31.55 H new ATOM 0 HB2 ARG A 26 -10.482 -7.602 -18.982 1.00 64.15 H new ATOM 0 HB3 ARG A 26 -11.501 -7.317 -17.585 1.00 64.15 H new ATOM 0 HG2 ARG A 26 -11.063 -4.871 -17.776 1.00 74.03 H new ATOM 0 HG3 ARG A 26 -10.068 -5.166 -19.188 1.00 74.03 H new ATOM 0 HD2 ARG A 26 -12.972 -6.048 -19.012 1.00 51.24 H new ATOM 0 HD3 ARG A 26 -12.497 -4.478 -19.628 1.00 51.24 H new ATOM 0 HE ARG A 26 -10.953 -6.291 -21.088 1.00 42.14 H new ATOM 0 HH11 ARG A 26 -14.387 -5.752 -20.471 1.00 25.51 H new ATOM 0 HH12 ARG A 26 -14.888 -6.395 -22.039 1.00 25.51 H new ATOM 0 HH21 ARG A 26 -11.604 -7.115 -23.100 1.00 10.44 H new ATOM 0 HH22 ARG A 26 -13.319 -7.164 -23.521 1.00 10.44 H new TER 474 ARG A 26