USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 15 LYS NZ :NH3+ 155:sc= 0.721 (180deg=-0.0578) USER MOD Set 1.2: A 33 ASN : amide:sc= 3.13 K(o=3.8,f=-6.5!) USER MOD Single : A 21 HIS : no HE2:sc= -8.94! C(o=-8.9!,f=-4.4!) USER MOD Single : A 24 ASN : amide:sc= -1.36 K(o=-1.4,f=-11!) USER MOD Single : A 32 HIS : no HE2:sc= -6.42! C(o=-6.4!,f=-8!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= -0.015 (180deg=-0.187) USER MOD Single : A 36 THR OG1 : rot 71:sc= 1.24 USER MOD Single : A 37 THR OG1 : rot 172:sc= 0.0897 USER MOD Single : A 38 THR OG1 : rot -166:sc= -1.67! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 GLN : amide:sc= -0.769 K(o=-0.77,f=-1.3) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 13 -10.350 -5.528 -1.506 1.00 15.00 N ATOM 22 CA LEU A 13 -9.448 -4.469 -1.936 1.00 15.00 C ATOM 23 C LEU A 13 -9.422 -4.359 -3.457 1.00 15.00 C ATOM 24 O LEU A 13 -9.400 -5.370 -4.161 1.00 15.00 O ATOM 25 CB LEU A 13 -8.022 -4.716 -1.417 1.00 15.00 C ATOM 26 CG LEU A 13 -7.732 -4.246 0.017 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.092 -2.778 0.186 1.00 15.00 C ATOM 28 CD2 LEU A 13 -8.463 -5.098 1.042 1.00 15.00 C ATOM 0 HA LEU A 13 -9.821 -3.534 -1.518 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.816 -5.785 -1.476 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.322 -4.219 -2.089 1.00 15.00 H new ATOM 0 HG LEU A 13 -6.662 -4.363 0.191 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -7.879 -2.466 1.209 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -7.503 -2.177 -0.507 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.153 -2.637 -0.022 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -8.235 -4.737 2.045 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -9.537 -5.034 0.869 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -8.142 -6.135 0.948 1.00 15.00 H new ATOM 40 N PRO A 14 -9.414 -3.117 -3.967 1.00 15.00 N ATOM 41 CA PRO A 14 -9.208 -2.803 -5.379 1.00 15.00 C ATOM 42 C PRO A 14 -8.019 -3.458 -6.013 1.00 15.00 C ATOM 43 O PRO A 14 -7.014 -3.777 -5.382 1.00 15.00 O ATOM 44 CB PRO A 14 -8.998 -1.324 -5.372 1.00 15.00 C ATOM 45 CG PRO A 14 -9.932 -0.898 -4.361 1.00 15.00 C ATOM 46 CD PRO A 14 -9.695 -1.866 -3.226 1.00 15.00 C ATOM 0 HA PRO A 14 -10.054 -3.164 -5.964 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.972 -1.058 -5.119 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -9.213 -0.876 -6.342 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.748 0.132 -4.054 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.960 -0.945 -4.720 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.858 -1.564 -2.596 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.565 -1.959 -2.577 1.00 15.00 H new ATOM 54 N LYS A 15 -8.204 -3.645 -7.282 1.00 15.00 N ATOM 55 CA LYS A 15 -7.273 -4.386 -8.132 1.00 15.00 C ATOM 56 C LYS A 15 -5.849 -3.855 -7.996 1.00 15.00 C ATOM 57 O LYS A 15 -5.585 -2.683 -8.258 1.00 15.00 O ATOM 58 CB LYS A 15 -7.708 -4.312 -9.599 1.00 15.00 C ATOM 59 CG LYS A 15 -6.681 -4.889 -10.565 1.00 15.00 C ATOM 60 CD LYS A 15 -7.158 -4.819 -12.005 1.00 15.00 C ATOM 61 CE LYS A 15 -6.078 -5.282 -12.974 1.00 15.00 C ATOM 62 NZ LYS A 15 -4.962 -4.301 -13.082 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.017 -3.287 -7.784 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.288 -5.425 -7.802 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -8.649 -4.848 -9.718 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -7.898 -3.271 -9.862 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -5.743 -4.343 -10.466 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.476 -5.926 -10.300 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -8.046 -5.439 -12.126 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -7.448 -3.796 -12.244 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -5.684 -6.243 -12.644 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -6.518 -5.439 -13.959 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -4.095 -4.792 -13.381 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -5.206 -3.573 -13.783 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -4.804 -3.852 -12.157 1.00 15.00 H new ATOM 76 N GLY A 16 -4.942 -4.727 -7.575 1.00 15.00 N ATOM 77 CA GLY A 16 -3.540 -4.370 -7.478 1.00 15.00 C ATOM 78 C GLY A 16 -3.207 -3.631 -6.200 1.00 15.00 C ATOM 79 O GLY A 16 -2.069 -3.209 -6.005 1.00 15.00 O ATOM 0 H GLY A 16 -5.156 -5.685 -7.296 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.935 -5.275 -7.537 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.269 -3.749 -8.332 1.00 15.00 H new ATOM 83 N TRP A 17 -4.189 -3.469 -5.327 1.00 15.00 N ATOM 84 CA TRP A 17 -3.961 -2.818 -4.046 1.00 15.00 C ATOM 85 C TRP A 17 -3.568 -3.838 -2.996 1.00 15.00 C ATOM 86 O TRP A 17 -4.294 -4.795 -2.728 1.00 15.00 O ATOM 87 CB TRP A 17 -5.197 -2.054 -3.584 1.00 15.00 C ATOM 88 CG TRP A 17 -5.409 -0.748 -4.285 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.905 -0.557 -5.544 1.00 15.00 C ATOM 90 CD2 TRP A 17 -5.130 0.556 -3.759 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.996 0.785 -5.812 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.513 1.488 -4.741 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.605 1.028 -2.548 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -5.387 2.861 -4.552 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.479 2.392 -2.366 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.870 3.294 -3.363 1.00 15.00 C ATOM 0 H TRP A 17 -5.149 -3.778 -5.481 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.147 -2.106 -4.179 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.076 -2.681 -3.735 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.117 -1.870 -2.513 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -6.184 -1.346 -6.227 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -6.364 1.194 -6.671 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.305 0.339 -1.772 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.687 3.560 -5.318 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -4.072 2.769 -1.439 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.761 4.354 -3.189 1.00 15.00 H new ATOM 107 N GLU A 18 -2.413 -3.621 -2.411 1.00 15.00 N ATOM 108 CA GLU A 18 -1.887 -4.515 -1.403 1.00 15.00 C ATOM 109 C GLU A 18 -1.985 -3.892 -0.035 1.00 15.00 C ATOM 110 O GLU A 18 -1.904 -2.682 0.121 1.00 15.00 O ATOM 111 CB GLU A 18 -0.436 -4.833 -1.691 1.00 15.00 C ATOM 112 CG GLU A 18 -0.144 -6.310 -1.850 1.00 15.00 C ATOM 113 CD GLU A 18 -0.135 -7.046 -0.528 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.226 -7.415 -0.043 1.00 15.00 O ATOM 115 OE2 GLU A 18 0.961 -7.252 0.028 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.813 -2.823 -2.619 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.478 -5.431 -1.426 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.136 -4.315 -2.602 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.178 -4.438 -0.882 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.892 -6.756 -2.505 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.823 -6.435 -2.338 1.00 15.00 H new ATOM 122 N VAL A 19 -2.127 -4.744 0.939 1.00 15.00 N ATOM 123 CA VAL A 19 -2.169 -4.333 2.337 1.00 15.00 C ATOM 124 C VAL A 19 -1.237 -5.216 3.137 1.00 15.00 C ATOM 125 O VAL A 19 -1.638 -6.273 3.635 1.00 15.00 O ATOM 126 CB VAL A 19 -3.576 -4.426 2.971 1.00 15.00 C ATOM 127 CG1 VAL A 19 -3.586 -3.731 4.330 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.638 -3.848 2.049 1.00 15.00 C ATOM 0 H VAL A 19 -2.218 -5.750 0.799 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.869 -3.285 2.360 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.817 -5.479 3.119 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -4.582 -3.802 4.768 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.864 -4.212 4.990 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -3.319 -2.682 4.204 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.616 -3.929 2.524 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.416 -2.799 1.851 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.644 -4.401 1.110 1.00 15.00 H new ATOM 138 N ARG A 20 0.007 -4.803 3.250 1.00 15.00 N ATOM 139 CA ARG A 20 0.984 -5.606 3.945 1.00 15.00 C ATOM 140 C ARG A 20 1.504 -4.861 5.152 1.00 15.00 C ATOM 141 O ARG A 20 1.646 -3.650 5.131 1.00 15.00 O ATOM 142 CB ARG A 20 2.121 -5.984 3.009 1.00 15.00 C ATOM 143 CG ARG A 20 2.911 -7.184 3.494 1.00 15.00 C ATOM 144 CD ARG A 20 3.948 -7.586 2.476 1.00 15.00 C ATOM 145 NE ARG A 20 3.332 -7.884 1.179 1.00 15.00 N ATOM 146 CZ ARG A 20 3.878 -8.633 0.231 1.00 15.00 C ATOM 147 NH1 ARG A 20 5.110 -9.112 0.367 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 3.181 -8.895 -0.864 1.00 15.00 N ATOM 0 H ARG A 20 0.361 -3.924 2.873 1.00 15.00 H new ATOM 0 HA ARG A 20 0.508 -6.525 4.287 1.00 15.00 H new ATOM 0 HB2 ARG A 20 1.715 -6.198 2.020 1.00 15.00 H new ATOM 0 HB3 ARG A 20 2.793 -5.133 2.900 1.00 15.00 H new ATOM 0 HG2 ARG A 20 3.396 -6.948 4.441 1.00 15.00 H new ATOM 0 HG3 ARG A 20 2.236 -8.019 3.682 1.00 15.00 H new ATOM 0 HD2 ARG A 20 4.677 -6.784 2.359 1.00 15.00 H new ATOM 0 HD3 ARG A 20 4.491 -8.461 2.833 1.00 15.00 H new ATOM 0 HE ARG A 20 2.413 -7.484 0.992 1.00 15.00 H new ATOM 0 HH11 ARG A 20 5.648 -8.905 1.209 1.00 15.00 H new ATOM 0 HH12 ARG A 20 5.518 -9.687 -0.370 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.237 -8.522 -0.969 1.00 15.00 H new ATOM 0 HH22 ARG A 20 3.588 -9.470 -1.602 1.00 15.00 H new ATOM 162 N HIS A 21 1.827 -5.603 6.182 1.00 15.00 N ATOM 163 CA HIS A 21 2.219 -5.026 7.456 1.00 15.00 C ATOM 164 C HIS A 21 3.726 -5.169 7.597 1.00 15.00 C ATOM 165 O HIS A 21 4.234 -6.284 7.727 1.00 15.00 O ATOM 166 CB HIS A 21 1.508 -5.764 8.594 1.00 15.00 C ATOM 167 CG HIS A 21 0.836 -4.930 9.658 1.00 15.00 C ATOM 168 ND1 HIS A 21 0.565 -5.471 10.893 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.320 -3.657 9.696 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.078 -4.598 11.635 1.00 15.00 C ATOM 171 NE2 HIS A 21 -0.240 -3.495 10.939 1.00 15.00 N ATOM 0 H HIS A 21 1.828 -6.623 6.167 1.00 15.00 H new ATOM 0 HA HIS A 21 1.941 -3.973 7.501 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.754 -6.415 8.152 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.238 -6.408 9.084 1.00 15.00 H new ATOM 0 HD1 HIS A 21 0.825 -6.412 11.189 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.349 -2.926 8.902 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.417 -4.760 12.648 1.00 15.00 H new ATOM 180 N ALA A 22 4.433 -4.054 7.518 1.00 15.00 N ATOM 181 CA ALA A 22 5.885 -4.055 7.620 1.00 15.00 C ATOM 182 C ALA A 22 6.318 -4.531 9.008 1.00 15.00 C ATOM 183 O ALA A 22 5.499 -4.557 9.923 1.00 15.00 O ATOM 184 CB ALA A 22 6.423 -2.661 7.328 1.00 15.00 C ATOM 0 H ALA A 22 4.023 -3.130 7.383 1.00 15.00 H new ATOM 0 HA ALA A 22 6.297 -4.745 6.884 1.00 15.00 H new ATOM 0 HB1 ALA A 22 7.510 -2.667 7.406 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.133 -2.363 6.321 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.012 -1.954 8.048 1.00 15.00 H new ATOM 190 N PRO A 23 7.598 -4.918 9.194 1.00 15.00 N ATOM 191 CA PRO A 23 8.099 -5.417 10.488 1.00 15.00 C ATOM 192 C PRO A 23 7.923 -4.418 11.637 1.00 15.00 C ATOM 193 O PRO A 23 8.069 -4.772 12.806 1.00 15.00 O ATOM 194 CB PRO A 23 9.587 -5.676 10.229 1.00 15.00 C ATOM 195 CG PRO A 23 9.690 -5.849 8.754 1.00 15.00 C ATOM 196 CD PRO A 23 8.652 -4.938 8.161 1.00 15.00 C ATOM 0 HA PRO A 23 7.544 -6.299 10.807 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.200 -4.843 10.574 1.00 15.00 H new ATOM 0 HB3 PRO A 23 9.932 -6.565 10.757 1.00 15.00 H new ATOM 0 HG2 PRO A 23 10.687 -5.589 8.399 1.00 15.00 H new ATOM 0 HG3 PRO A 23 9.510 -6.885 8.468 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.051 -3.941 7.972 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.278 -5.317 7.210 1.00 15.00 H new ATOM 204 N ASN A 24 7.652 -3.164 11.292 1.00 15.00 N ATOM 205 CA ASN A 24 7.387 -2.128 12.280 1.00 15.00 C ATOM 206 C ASN A 24 5.947 -2.232 12.758 1.00 15.00 C ATOM 207 O ASN A 24 5.537 -1.563 13.709 1.00 15.00 O ATOM 208 CB ASN A 24 7.681 -0.730 11.714 1.00 15.00 C ATOM 209 CG ASN A 24 7.031 -0.471 10.363 1.00 15.00 C ATOM 210 OD1 ASN A 24 5.991 -1.035 10.033 1.00 15.00 O ATOM 211 ND2 ASN A 24 7.648 0.393 9.569 1.00 15.00 N ATOM 0 H ASN A 24 7.610 -2.840 10.326 1.00 15.00 H new ATOM 0 HA ASN A 24 8.052 -2.279 13.130 1.00 15.00 H new ATOM 0 HB2 ASN A 24 7.335 0.021 12.424 1.00 15.00 H new ATOM 0 HB3 ASN A 24 8.760 -0.605 11.619 1.00 15.00 H new ATOM 0 HD21 ASN A 24 7.260 0.608 8.650 1.00 15.00 H new ATOM 0 HD22 ASN A 24 8.510 0.842 9.877 1.00 15.00 H new ATOM 218 N GLY A 25 5.180 -3.062 12.064 1.00 15.00 N ATOM 219 CA GLY A 25 3.803 -3.285 12.416 1.00 15.00 C ATOM 220 C GLY A 25 2.868 -2.275 11.786 1.00 15.00 C ATOM 221 O GLY A 25 1.810 -1.972 12.333 1.00 15.00 O ATOM 0 H GLY A 25 5.499 -3.590 11.252 1.00 15.00 H new ATOM 0 HA2 GLY A 25 3.511 -4.288 12.105 1.00 15.00 H new ATOM 0 HA3 GLY A 25 3.698 -3.244 13.500 1.00 15.00 H new ATOM 225 N ARG A 26 3.262 -1.742 10.638 1.00 15.00 N ATOM 226 CA ARG A 26 2.439 -0.793 9.896 1.00 15.00 C ATOM 227 C ARG A 26 2.078 -1.369 8.529 1.00 15.00 C ATOM 228 O ARG A 26 2.942 -1.884 7.826 1.00 15.00 O ATOM 229 CB ARG A 26 3.193 0.532 9.714 1.00 15.00 C ATOM 230 CG ARG A 26 3.534 1.261 11.012 1.00 15.00 C ATOM 231 CD ARG A 26 2.296 1.806 11.722 1.00 15.00 C ATOM 232 NE ARG A 26 1.508 0.755 12.368 1.00 15.00 N ATOM 233 CZ ARG A 26 0.447 0.985 13.147 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.067 2.228 13.413 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -0.213 -0.034 13.679 1.00 15.00 N ATOM 0 H ARG A 26 4.156 -1.953 10.195 1.00 15.00 H new ATOM 0 HA ARG A 26 1.525 -0.609 10.460 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.117 0.336 9.171 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.591 1.193 9.090 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.061 0.579 11.680 1.00 15.00 H new ATOM 0 HG3 ARG A 26 4.215 2.084 10.794 1.00 15.00 H new ATOM 0 HD2 ARG A 26 2.603 2.536 12.471 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.671 2.332 11.001 1.00 15.00 H new ATOM 0 HE ARG A 26 1.786 -0.214 12.214 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.586 3.015 13.022 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.744 2.397 14.008 1.00 15.00 H new ATOM 0 HH21 ARG A 26 0.089 -0.990 13.493 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -1.023 0.138 14.274 1.00 15.00 H new ATOM 249 N PRO A 27 0.804 -1.265 8.119 1.00 15.00 N ATOM 250 CA PRO A 27 0.368 -1.710 6.803 1.00 15.00 C ATOM 251 C PRO A 27 0.496 -0.614 5.753 1.00 15.00 C ATOM 252 O PRO A 27 -0.103 0.457 5.851 1.00 15.00 O ATOM 253 CB PRO A 27 -1.114 -2.019 7.011 1.00 15.00 C ATOM 254 CG PRO A 27 -1.542 -1.071 8.079 1.00 15.00 C ATOM 255 CD PRO A 27 -0.328 -0.839 8.945 1.00 15.00 C ATOM 0 HA PRO A 27 0.966 -2.549 6.446 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.684 -1.869 6.094 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -1.266 -3.055 7.315 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.898 -0.135 7.649 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -2.363 -1.487 8.663 1.00 15.00 H new ATOM 0 HD2 PRO A 27 -0.239 0.210 9.229 1.00 15.00 H new ATOM 0 HD3 PRO A 27 -0.384 -1.416 9.868 1.00 15.00 H new ATOM 263 N PHE A 28 1.328 -0.900 4.775 1.00 15.00 N ATOM 264 CA PHE A 28 1.552 -0.018 3.663 1.00 15.00 C ATOM 265 C PHE A 28 0.831 -0.571 2.441 1.00 15.00 C ATOM 266 O PHE A 28 1.056 -1.713 2.028 1.00 15.00 O ATOM 267 CB PHE A 28 3.065 0.168 3.414 1.00 15.00 C ATOM 268 CG PHE A 28 3.851 -1.096 3.125 1.00 15.00 C ATOM 269 CD1 PHE A 28 3.922 -2.133 4.048 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.540 -1.235 1.930 1.00 15.00 C ATOM 271 CE1 PHE A 28 4.656 -3.271 3.782 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.274 -2.376 1.663 1.00 15.00 C ATOM 273 CZ PHE A 28 5.330 -3.393 2.588 1.00 15.00 C ATOM 0 H PHE A 28 1.871 -1.762 4.734 1.00 15.00 H new ATOM 0 HA PHE A 28 1.148 0.970 3.882 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.194 0.852 2.575 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.500 0.651 4.289 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.395 -2.047 4.987 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.503 -0.442 1.198 1.00 15.00 H new ATOM 0 HE1 PHE A 28 4.702 -4.066 4.511 1.00 15.00 H new ATOM 0 HE2 PHE A 28 5.804 -2.469 0.727 1.00 15.00 H new ATOM 0 HZ PHE A 28 5.901 -4.285 2.378 1.00 15.00 H new ATOM 283 N PHE A 29 -0.063 0.234 1.893 1.00 15.00 N ATOM 284 CA PHE A 29 -0.879 -0.169 0.775 1.00 15.00 C ATOM 285 C PHE A 29 -0.168 0.173 -0.512 1.00 15.00 C ATOM 286 O PHE A 29 0.128 1.340 -0.785 1.00 15.00 O ATOM 287 CB PHE A 29 -2.249 0.519 0.807 1.00 15.00 C ATOM 288 CG PHE A 29 -3.026 0.305 2.076 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.602 0.855 3.278 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.186 -0.446 2.065 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.320 0.654 4.439 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.908 -0.649 3.225 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.474 -0.100 4.413 1.00 15.00 C ATOM 0 H PHE A 29 -0.239 1.185 2.216 1.00 15.00 H new ATOM 0 HA PHE A 29 -1.041 -1.245 0.838 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.107 1.590 0.659 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.843 0.157 -0.033 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.699 1.447 3.305 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.532 -0.879 1.138 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.978 1.087 5.367 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.813 -1.238 3.201 1.00 15.00 H new ATOM 0 HZ PHE A 29 -5.037 -0.260 5.321 1.00 15.00 H new ATOM 303 N ILE A 30 0.129 -0.844 -1.290 1.00 15.00 N ATOM 304 CA ILE A 30 0.848 -0.646 -2.523 1.00 15.00 C ATOM 305 C ILE A 30 -0.078 -0.772 -3.710 1.00 15.00 C ATOM 306 O ILE A 30 -0.910 -1.674 -3.774 1.00 15.00 O ATOM 307 CB ILE A 30 1.996 -1.656 -2.705 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.775 -1.821 -1.415 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.931 -1.179 -3.809 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.753 -2.975 -1.439 1.00 15.00 C ATOM 0 H ILE A 30 -0.117 -1.813 -1.089 1.00 15.00 H new ATOM 0 HA ILE A 30 1.268 0.358 -2.468 1.00 15.00 H new ATOM 0 HB ILE A 30 1.568 -2.620 -2.979 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.319 -0.899 -1.209 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.074 -1.968 -0.594 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.742 -1.897 -3.934 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.376 -1.091 -4.743 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.345 -0.207 -3.541 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.273 -3.031 -0.483 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.213 -3.906 -1.613 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.478 -2.821 -2.238 1.00 15.00 H new ATOM 322 N ASP A 31 0.091 0.134 -4.639 1.00 15.00 N ATOM 323 CA ASP A 31 -0.551 0.045 -5.934 1.00 15.00 C ATOM 324 C ASP A 31 0.361 -0.716 -6.874 1.00 15.00 C ATOM 325 O ASP A 31 1.434 -0.230 -7.252 1.00 15.00 O ATOM 326 CB ASP A 31 -0.863 1.428 -6.502 1.00 15.00 C ATOM 327 CG ASP A 31 -0.901 1.421 -8.018 1.00 15.00 C ATOM 328 OD1 ASP A 31 -1.728 0.689 -8.599 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.072 2.131 -8.629 1.00 15.00 O ATOM 0 H ASP A 31 0.679 0.959 -4.522 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.500 -0.479 -5.823 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.823 1.771 -6.116 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.110 2.139 -6.161 1.00 15.00 H new ATOM 334 N HIS A 32 -0.062 -1.920 -7.209 1.00 15.00 N ATOM 335 CA HIS A 32 0.741 -2.840 -7.996 1.00 15.00 C ATOM 336 C HIS A 32 0.417 -2.708 -9.475 1.00 15.00 C ATOM 337 O HIS A 32 0.976 -3.419 -10.307 1.00 15.00 O ATOM 338 CB HIS A 32 0.509 -4.283 -7.515 1.00 15.00 C ATOM 339 CG HIS A 32 1.061 -4.553 -6.142 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.574 -5.769 -5.742 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.177 -3.743 -5.068 1.00 15.00 C ATOM 342 CE1 HIS A 32 1.979 -5.682 -4.486 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.747 -4.467 -4.058 1.00 15.00 N ATOM 0 H HIS A 32 -0.975 -2.290 -6.943 1.00 15.00 H new ATOM 0 HA HIS A 32 1.793 -2.590 -7.860 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.561 -4.490 -7.515 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.967 -4.972 -8.224 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.632 -6.605 -6.324 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.874 -2.708 -5.016 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.426 -6.479 -3.910 1.00 15.00 H new ATOM 352 N ASN A 33 -0.481 -1.784 -9.804 1.00 15.00 N ATOM 353 CA ASN A 33 -0.822 -1.535 -11.197 1.00 15.00 C ATOM 354 C ASN A 33 0.180 -0.568 -11.796 1.00 15.00 C ATOM 355 O ASN A 33 0.337 -0.492 -13.014 1.00 15.00 O ATOM 356 CB ASN A 33 -2.231 -0.953 -11.345 1.00 15.00 C ATOM 357 CG ASN A 33 -3.281 -1.716 -10.565 1.00 15.00 C ATOM 358 OD1 ASN A 33 -3.862 -2.689 -11.056 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.539 -1.266 -9.348 1.00 15.00 N ATOM 0 H ASN A 33 -0.980 -1.202 -9.131 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.794 -2.490 -11.722 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.224 0.085 -11.012 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.505 -0.948 -12.400 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.244 -1.727 -8.773 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.033 -0.458 -8.985 1.00 15.00 H new ATOM 366 N THR A 34 0.825 0.202 -10.931 1.00 15.00 N ATOM 367 CA THR A 34 1.825 1.159 -11.366 1.00 15.00 C ATOM 368 C THR A 34 3.067 1.105 -10.468 1.00 15.00 C ATOM 369 O THR A 34 4.066 0.488 -10.841 1.00 15.00 O ATOM 370 CB THR A 34 1.239 2.588 -11.406 1.00 15.00 C ATOM 371 OG1 THR A 34 0.016 2.582 -12.153 1.00 15.00 O ATOM 372 CG2 THR A 34 2.214 3.566 -12.042 1.00 15.00 C ATOM 0 H THR A 34 0.671 0.180 -9.923 1.00 15.00 H new ATOM 0 HA THR A 34 2.129 0.888 -12.377 1.00 15.00 H new ATOM 0 HB THR A 34 1.052 2.909 -10.381 1.00 15.00 H new ATOM 0 HG1 THR A 34 -0.357 3.488 -12.177 1.00 15.00 H new ATOM 0 HG21 THR A 34 1.773 4.563 -12.056 1.00 15.00 H new ATOM 0 HG22 THR A 34 3.138 3.586 -11.464 1.00 15.00 H new ATOM 0 HG23 THR A 34 2.431 3.251 -13.063 1.00 15.00 H new ATOM 380 N LYS A 35 2.996 1.731 -9.286 1.00 15.00 N ATOM 381 CA LYS A 35 4.137 1.783 -8.355 1.00 15.00 C ATOM 382 C LYS A 35 3.842 2.677 -7.153 1.00 15.00 C ATOM 383 O LYS A 35 4.761 3.145 -6.483 1.00 15.00 O ATOM 384 CB LYS A 35 5.412 2.288 -9.067 1.00 15.00 C ATOM 385 CG LYS A 35 5.237 3.554 -9.908 1.00 15.00 C ATOM 386 CD LYS A 35 4.994 4.798 -9.064 1.00 15.00 C ATOM 387 CE LYS A 35 4.891 6.043 -9.924 1.00 15.00 C ATOM 388 NZ LYS A 35 6.187 6.370 -10.580 1.00 15.00 N1+ ATOM 0 H LYS A 35 2.161 2.210 -8.949 1.00 15.00 H new ATOM 0 HA LYS A 35 4.302 0.765 -8.001 1.00 15.00 H new ATOM 0 HB2 LYS A 35 6.178 2.475 -8.314 1.00 15.00 H new ATOM 0 HB3 LYS A 35 5.787 1.493 -9.712 1.00 15.00 H new ATOM 0 HG2 LYS A 35 6.127 3.704 -10.519 1.00 15.00 H new ATOM 0 HG3 LYS A 35 4.400 3.416 -10.593 1.00 15.00 H new ATOM 0 HD2 LYS A 35 4.076 4.675 -8.489 1.00 15.00 H new ATOM 0 HD3 LYS A 35 5.806 4.916 -8.347 1.00 15.00 H new ATOM 0 HE2 LYS A 35 4.125 5.897 -10.685 1.00 15.00 H new ATOM 0 HE3 LYS A 35 4.572 6.885 -9.309 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 6.143 7.331 -10.975 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 6.954 6.318 -9.879 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 6.370 5.690 -11.345 1.00 15.00 H new ATOM 402 N THR A 36 2.572 2.854 -6.832 1.00 15.00 N ATOM 403 CA THR A 36 2.186 3.886 -5.871 1.00 15.00 C ATOM 404 C THR A 36 2.188 3.323 -4.458 1.00 15.00 C ATOM 405 O THR A 36 1.983 2.133 -4.261 1.00 15.00 O ATOM 406 CB THR A 36 0.798 4.468 -6.181 1.00 15.00 C ATOM 407 OG1 THR A 36 0.568 4.467 -7.596 1.00 15.00 O ATOM 408 CG2 THR A 36 0.676 5.892 -5.656 1.00 15.00 C ATOM 0 H THR A 36 1.798 2.309 -7.212 1.00 15.00 H new ATOM 0 HA THR A 36 2.920 4.688 -5.951 1.00 15.00 H new ATOM 0 HB THR A 36 0.054 3.844 -5.686 1.00 15.00 H new ATOM 0 HG1 THR A 36 0.433 3.547 -7.905 1.00 15.00 H new ATOM 0 HG21 THR A 36 -0.315 6.282 -5.888 1.00 15.00 H new ATOM 0 HG22 THR A 36 0.824 5.896 -4.576 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.432 6.520 -6.128 1.00 15.00 H new ATOM 416 N THR A 37 2.457 4.167 -3.480 1.00 15.00 N ATOM 417 CA THR A 37 2.542 3.717 -2.099 1.00 15.00 C ATOM 418 C THR A 37 1.891 4.711 -1.140 1.00 15.00 C ATOM 419 O THR A 37 2.120 5.917 -1.223 1.00 15.00 O ATOM 420 CB THR A 37 4.004 3.472 -1.680 1.00 15.00 C ATOM 421 OG1 THR A 37 4.832 4.572 -2.086 1.00 15.00 O ATOM 422 CG2 THR A 37 4.532 2.178 -2.280 1.00 15.00 C ATOM 0 H THR A 37 2.620 5.165 -3.613 1.00 15.00 H new ATOM 0 HA THR A 37 1.996 2.775 -2.041 1.00 15.00 H new ATOM 0 HB THR A 37 4.033 3.387 -0.594 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.727 4.467 -1.701 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.566 2.028 -1.969 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.924 1.342 -1.934 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.485 2.235 -3.367 1.00 15.00 H new ATOM 430 N THR A 38 1.067 4.194 -0.235 1.00 15.00 N ATOM 431 CA THR A 38 0.369 5.020 0.741 1.00 15.00 C ATOM 432 C THR A 38 0.127 4.228 2.026 1.00 15.00 C ATOM 433 O THR A 38 0.006 3.014 1.983 1.00 15.00 O ATOM 434 CB THR A 38 -0.978 5.521 0.172 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.665 6.320 1.140 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.867 4.355 -0.249 1.00 15.00 C ATOM 0 H THR A 38 0.866 3.197 -0.158 1.00 15.00 H new ATOM 0 HA THR A 38 0.994 5.884 0.965 1.00 15.00 H new ATOM 0 HB THR A 38 -0.759 6.127 -0.707 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.598 6.439 0.863 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.807 4.739 -0.645 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.361 3.771 -1.018 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.069 3.721 0.614 1.00 15.00 H new ATOM 444 N TRP A 39 0.084 4.900 3.171 1.00 15.00 N ATOM 445 CA TRP A 39 -0.196 4.209 4.432 1.00 15.00 C ATOM 446 C TRP A 39 -1.679 4.227 4.723 1.00 15.00 C ATOM 447 O TRP A 39 -2.169 3.525 5.611 1.00 15.00 O ATOM 448 CB TRP A 39 0.509 4.866 5.613 1.00 15.00 C ATOM 449 CG TRP A 39 1.967 5.042 5.428 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.586 6.168 4.994 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.988 4.076 5.680 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.947 5.967 4.962 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.217 4.684 5.381 1.00 15.00 C ATOM 454 CE3 TRP A 39 2.981 2.754 6.132 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.430 4.013 5.521 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.183 2.092 6.270 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.392 2.721 5.967 1.00 15.00 C ATOM 0 H TRP A 39 0.236 5.905 3.257 1.00 15.00 H new ATOM 0 HA TRP A 39 0.169 3.189 4.313 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.057 5.841 5.795 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.337 4.264 6.505 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.086 7.084 4.716 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.642 6.656 4.675 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.051 2.259 6.369 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.367 4.496 5.286 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.189 1.070 6.618 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.316 2.176 6.087 1.00 15.00 H new ATOM 468 N GLU A 40 -2.389 5.067 4.004 1.00 15.00 N ATOM 469 CA GLU A 40 -3.782 5.273 4.288 1.00 15.00 C ATOM 470 C GLU A 40 -4.643 4.367 3.419 1.00 15.00 C ATOM 471 O GLU A 40 -4.211 3.900 2.364 1.00 15.00 O ATOM 472 CB GLU A 40 -4.127 6.764 4.185 1.00 15.00 C ATOM 473 CG GLU A 40 -3.831 7.434 2.853 1.00 15.00 C ATOM 474 CD GLU A 40 -4.790 7.070 1.744 1.00 15.00 C ATOM 475 OE1 GLU A 40 -5.978 7.442 1.835 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 -4.347 6.443 0.763 1.00 15.00 O ATOM 0 H GLU A 40 -2.023 5.613 3.224 1.00 15.00 H new ATOM 0 HA GLU A 40 -4.002 4.986 5.316 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.189 6.885 4.400 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.581 7.296 4.964 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.849 8.515 2.992 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.820 7.169 2.544 1.00 15.00 H new ATOM 483 N ASP A 41 -5.853 4.124 3.875 1.00 15.00 N ATOM 484 CA ASP A 41 -6.663 3.021 3.367 1.00 15.00 C ATOM 485 C ASP A 41 -7.667 3.507 2.322 1.00 15.00 C ATOM 486 O ASP A 41 -8.416 4.453 2.570 1.00 15.00 O ATOM 487 CB ASP A 41 -7.394 2.366 4.548 1.00 15.00 C ATOM 488 CG ASP A 41 -7.964 0.996 4.238 1.00 15.00 C ATOM 489 OD1 ASP A 41 -8.695 0.862 3.248 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.706 0.053 5.019 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.307 4.677 4.603 1.00 15.00 H new ATOM 0 HA ASP A 41 -6.013 2.294 2.880 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -6.703 2.279 5.387 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.204 3.021 4.869 1.00 15.00 H new ATOM 495 N PRO A 42 -7.710 2.855 1.143 1.00 15.00 N ATOM 496 CA PRO A 42 -8.652 3.205 0.067 1.00 15.00 C ATOM 497 C PRO A 42 -10.106 2.920 0.443 1.00 15.00 C ATOM 498 O PRO A 42 -11.032 3.342 -0.245 1.00 15.00 O ATOM 499 CB PRO A 42 -8.217 2.312 -1.099 1.00 15.00 C ATOM 500 CG PRO A 42 -7.534 1.160 -0.449 1.00 15.00 C ATOM 501 CD PRO A 42 -6.837 1.730 0.757 1.00 15.00 C ATOM 0 HA PRO A 42 -8.623 4.270 -0.161 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -9.073 1.985 -1.690 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.546 2.841 -1.776 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.251 0.391 -0.160 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.822 0.692 -1.129 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.748 0.995 1.557 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.828 2.065 0.519 1.00 15.00 H new ATOM 509 N ARG A 43 -10.294 2.179 1.527 1.00 15.00 N ATOM 510 CA ARG A 43 -11.620 1.896 2.061 1.00 15.00 C ATOM 511 C ARG A 43 -12.127 3.091 2.863 1.00 15.00 C ATOM 512 O ARG A 43 -13.312 3.204 3.181 1.00 15.00 O ATOM 513 CB ARG A 43 -11.549 0.629 2.914 1.00 15.00 C ATOM 514 CG ARG A 43 -12.586 0.516 4.016 1.00 15.00 C ATOM 515 CD ARG A 43 -12.318 -0.708 4.869 1.00 15.00 C ATOM 516 NE ARG A 43 -10.895 -0.844 5.196 1.00 15.00 N ATOM 517 CZ ARG A 43 -10.399 -1.773 6.009 1.00 15.00 C ATOM 518 NH1 ARG A 43 -11.204 -2.631 6.624 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -9.091 -1.841 6.211 1.00 15.00 N ATOM 0 H ARG A 43 -9.533 1.758 2.060 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.327 1.728 1.249 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.649 -0.235 2.257 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -10.559 0.573 3.366 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -12.565 1.412 4.637 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -13.583 0.453 3.581 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -12.898 -0.643 5.790 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -12.656 -1.600 4.341 1.00 15.00 H new ATOM 0 HE ARG A 43 -10.243 -0.183 4.773 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -12.212 -2.581 6.475 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -10.815 -3.340 7.246 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -8.468 -1.182 5.744 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -8.707 -2.552 6.834 1.00 15.00 H new ATOM 533 N LEU A 44 -11.207 3.984 3.184 1.00 15.00 N ATOM 534 CA LEU A 44 -11.550 5.233 3.842 1.00 15.00 C ATOM 535 C LEU A 44 -12.103 6.220 2.833 1.00 15.00 C ATOM 536 O LEU A 44 -12.595 7.292 3.181 1.00 15.00 O ATOM 537 CB LEU A 44 -10.342 5.818 4.580 1.00 15.00 C ATOM 538 CG LEU A 44 -9.915 5.049 5.832 1.00 15.00 C ATOM 539 CD1 LEU A 44 -8.602 5.593 6.371 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.995 5.126 6.899 1.00 15.00 C ATOM 0 H LEU A 44 -10.211 3.866 2.998 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.321 5.031 4.586 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -9.498 5.858 3.891 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -10.571 6.845 4.863 1.00 15.00 H new ATOM 0 HG LEU A 44 -9.771 4.004 5.559 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -8.315 5.034 7.261 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -7.827 5.490 5.612 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -8.722 6.646 6.627 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -10.674 4.574 7.782 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -11.169 6.168 7.166 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -11.918 4.691 6.515 1.00 15.00 H new ATOM 552 N LYS A 45 -11.983 5.847 1.578 1.00 15.00 N ATOM 553 CA LYS A 45 -12.493 6.644 0.474 1.00 15.00 C ATOM 554 C LYS A 45 -13.864 6.123 0.053 1.00 15.00 C ATOM 555 O LYS A 45 -14.860 6.429 0.741 1.00 15.00 O ATOM 556 CB LYS A 45 -11.533 6.587 -0.721 1.00 15.00 C ATOM 557 CG LYS A 45 -10.145 7.130 -0.433 1.00 15.00 C ATOM 558 CD LYS A 45 -10.192 8.594 -0.038 1.00 15.00 C ATOM 559 CE LYS A 45 -8.801 9.183 0.088 1.00 15.00 C ATOM 560 NZ LYS A 45 -8.842 10.601 0.516 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.528 4.981 1.289 1.00 15.00 H new ATOM 0 HA LYS A 45 -12.580 7.679 0.804 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -11.444 5.552 -1.052 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.966 7.150 -1.548 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.685 6.551 0.368 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.516 7.010 -1.315 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -10.759 9.154 -0.782 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -10.719 8.699 0.910 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -8.224 8.602 0.808 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -8.286 9.107 -0.869 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -7.872 10.969 0.591 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -9.371 11.160 -0.184 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -9.311 10.671 1.441 1.00 15.00 H new ATOM 575 N GLN B 112 7.436 7.832 6.626 1.00 15.00 N ATOM 576 CA GLN B 112 8.155 8.193 5.384 1.00 15.00 C ATOM 577 C GLN B 112 7.589 7.419 4.211 1.00 15.00 C ATOM 578 O GLN B 112 6.627 6.672 4.365 1.00 15.00 O ATOM 579 CB GLN B 112 9.668 7.939 5.520 1.00 15.00 C ATOM 580 CG GLN B 112 10.067 6.475 5.663 1.00 15.00 C ATOM 581 CD GLN B 112 9.671 5.875 6.996 1.00 15.00 C ATOM 582 OE1 GLN B 112 8.581 5.323 7.140 1.00 15.00 O ATOM 583 NE2 GLN B 112 10.545 5.991 7.982 1.00 15.00 N ATOM 0 HA GLN B 112 8.013 9.259 5.206 1.00 15.00 H new ATOM 0 HB2 GLN B 112 10.170 8.353 4.646 1.00 15.00 H new ATOM 0 HB3 GLN B 112 10.036 8.486 6.388 1.00 15.00 H new ATOM 0 HG2 GLN B 112 9.604 5.899 4.861 1.00 15.00 H new ATOM 0 HG3 GLN B 112 11.146 6.386 5.538 1.00 15.00 H new ATOM 0 HE21 GLN B 112 11.438 6.456 7.820 1.00 15.00 H new ATOM 0 HE22 GLN B 112 10.326 5.615 8.905 1.00 15.00 H new ATOM 592 N ILE B 113 8.162 7.659 3.042 1.00 15.00 N ATOM 593 CA ILE B 113 7.760 6.994 1.804 1.00 15.00 C ATOM 594 C ILE B 113 7.591 5.481 1.997 1.00 15.00 C ATOM 595 O ILE B 113 8.542 4.789 2.369 1.00 15.00 O ATOM 596 CB ILE B 113 8.800 7.242 0.692 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.056 8.746 0.536 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.327 6.640 -0.625 1.00 15.00 C ATOM 599 CD1 ILE B 113 10.175 9.079 -0.425 1.00 15.00 C ATOM 0 H ILE B 113 8.925 8.325 2.921 1.00 15.00 H new ATOM 0 HA ILE B 113 6.798 7.418 1.515 1.00 15.00 H new ATOM 0 HB ILE B 113 9.735 6.756 0.973 1.00 15.00 H new ATOM 0 HG12 ILE B 113 8.140 9.227 0.193 1.00 15.00 H new ATOM 0 HG13 ILE B 113 9.291 9.168 1.513 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.073 6.824 -1.398 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.187 5.566 -0.505 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.382 7.098 -0.916 1.00 15.00 H new ATOM 0 HD11 ILE B 113 10.296 10.161 -0.482 1.00 15.00 H new ATOM 0 HD12 ILE B 113 11.103 8.628 -0.073 1.00 15.00 H new ATOM 0 HD13 ILE B 113 9.934 8.688 -1.414 1.00 15.00 H new ATOM 611 N PRO B 114 6.372 4.958 1.781 1.00 15.00 N ATOM 612 CA PRO B 114 6.104 3.518 1.857 1.00 15.00 C ATOM 613 C PRO B 114 6.888 2.734 0.799 1.00 15.00 C ATOM 614 O PRO B 114 6.925 3.133 -0.368 1.00 15.00 O ATOM 615 CB PRO B 114 4.600 3.402 1.583 1.00 15.00 C ATOM 616 CG PRO B 114 4.046 4.769 1.782 1.00 15.00 C ATOM 617 CD PRO B 114 5.156 5.727 1.461 1.00 15.00 C ATOM 0 HA PRO B 114 6.404 3.105 2.820 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.413 3.048 0.569 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.133 2.688 2.261 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.187 4.938 1.133 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.702 4.903 2.807 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.136 6.030 0.414 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.087 6.637 2.057 1.00 15.00 H new ATOM 625 N PRO B 115 7.546 1.628 1.195 1.00 15.00 N ATOM 626 CA PRO B 115 8.243 0.737 0.253 1.00 15.00 C ATOM 627 C PRO B 115 7.322 0.169 -0.828 1.00 15.00 C ATOM 628 O PRO B 115 6.290 -0.423 -0.518 1.00 15.00 O ATOM 629 CB PRO B 115 8.738 -0.411 1.138 1.00 15.00 C ATOM 630 CG PRO B 115 8.783 0.142 2.518 1.00 15.00 C ATOM 631 CD PRO B 115 7.694 1.171 2.594 1.00 15.00 C ATOM 0 HA PRO B 115 9.027 1.275 -0.280 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.067 -1.268 1.080 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.722 -0.755 0.821 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.628 -0.644 3.257 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.755 0.588 2.727 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.766 0.745 2.976 1.00 15.00 H new ATOM 0 HD3 PRO B 115 7.965 1.993 3.257 1.00 15.00 H new ATOM 639 N PRO B 116 7.657 0.380 -2.114 1.00 15.00 N ATOM 640 CA PRO B 116 7.069 -0.268 -3.227 1.00 15.00 C ATOM 641 C PRO B 116 6.980 -1.731 -3.107 1.00 15.00 C ATOM 642 O PRO B 116 7.428 -2.420 -2.192 1.00 15.00 O ATOM 643 CB PRO B 116 8.014 0.038 -4.413 1.00 15.00 C ATOM 644 CG PRO B 116 9.171 0.661 -3.776 1.00 15.00 C ATOM 645 CD PRO B 116 8.545 1.360 -2.641 1.00 15.00 C ATOM 0 HA PRO B 116 6.046 0.092 -3.334 1.00 15.00 H new ATOM 0 HB2 PRO B 116 8.291 -0.869 -4.949 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.546 0.706 -5.137 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.905 -0.076 -3.449 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.687 1.349 -4.446 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.283 1.674 -1.903 1.00 15.00 H new ATOM 0 HD3 PRO B 116 8.013 2.256 -2.962 1.00 15.00 H new ATOM 653 N TYR B 117 6.457 -2.128 -4.158 1.00 15.00 N ATOM 654 CA TYR B 117 6.165 -3.522 -4.430 1.00 15.00 C ATOM 655 C TYR B 117 7.323 -4.163 -5.198 1.00 15.00 C ATOM 656 O TYR B 117 7.728 -3.677 -6.253 1.00 15.00 O ATOM 657 CB TYR B 117 4.836 -3.677 -5.194 1.00 15.00 C ATOM 658 CG TYR B 117 4.915 -3.508 -6.701 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.829 -2.256 -7.301 1.00 15.00 C ATOM 660 CD2 TYR B 117 5.059 -4.618 -7.525 1.00 15.00 C ATOM 661 CE1 TYR B 117 4.889 -2.121 -8.677 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.123 -4.490 -8.895 1.00 15.00 C ATOM 663 CZ TYR B 117 5.035 -3.240 -9.468 1.00 15.00 C ATOM 664 OH TYR B 117 5.094 -3.108 -10.838 1.00 15.00 O ATOM 0 H TYR B 117 6.190 -1.501 -4.917 1.00 15.00 H new ATOM 0 HA TYR B 117 6.053 -4.041 -3.478 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.429 -4.665 -4.979 1.00 15.00 H new ATOM 0 HB3 TYR B 117 4.127 -2.948 -4.802 1.00 15.00 H new ATOM 0 HD1 TYR B 117 4.714 -1.377 -6.684 1.00 15.00 H new ATOM 0 HD2 TYR B 117 5.122 -5.601 -7.082 1.00 15.00 H new ATOM 0 HE1 TYR B 117 4.822 -1.143 -9.129 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.242 -5.365 -9.517 1.00 15.00 H new ATOM 0 HH TYR B 117 5.199 -3.992 -11.248 1.00 15.00 H new ATOM 674 N VAL B 118 7.875 -5.238 -4.649 1.00 15.00 N ATOM 675 CA VAL B 118 8.891 -6.016 -5.349 1.00 15.00 C ATOM 676 C VAL B 118 8.242 -7.228 -6.001 1.00 15.00 C ATOM 677 O VAL B 118 8.893 -8.027 -6.675 1.00 15.00 O ATOM 678 CB VAL B 118 10.016 -6.477 -4.397 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.774 -5.281 -3.845 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.457 -7.322 -3.259 1.00 15.00 C ATOM 0 H VAL B 118 7.637 -5.591 -3.722 1.00 15.00 H new ATOM 0 HA VAL B 118 9.340 -5.377 -6.109 1.00 15.00 H new ATOM 0 HB VAL B 118 10.709 -7.093 -4.970 1.00 15.00 H new ATOM 0 HG11 VAL B 118 11.562 -5.627 -3.176 1.00 15.00 H new ATOM 0 HG12 VAL B 118 11.216 -4.719 -4.668 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.088 -4.638 -3.294 1.00 15.00 H new ATOM 0 HG21 VAL B 118 10.270 -7.633 -2.604 1.00 15.00 H new ATOM 0 HG22 VAL B 118 8.737 -6.735 -2.690 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.963 -8.203 -3.669 1.00 15.00 H new ATOM 690 N GLU B 119 6.942 -7.335 -5.790 1.00 15.00 N ATOM 691 CA GLU B 119 6.154 -8.443 -6.289 1.00 15.00 C ATOM 692 C GLU B 119 4.811 -7.940 -6.804 1.00 15.00 C ATOM 693 O GLU B 119 4.090 -7.246 -6.087 1.00 15.00 O ATOM 694 CB GLU B 119 5.953 -9.473 -5.178 1.00 15.00 C ATOM 695 CG GLU B 119 5.604 -8.864 -3.822 1.00 15.00 C ATOM 696 CD GLU B 119 5.415 -9.910 -2.749 1.00 15.00 C ATOM 697 OE1 GLU B 119 4.315 -10.494 -2.681 1.00 15.00 O ATOM 698 OE2 GLU B 119 6.348 -10.131 -1.948 1.00 15.00 O1- ATOM 0 H GLU B 119 6.401 -6.649 -5.263 1.00 15.00 H new ATOM 0 HA GLU B 119 6.682 -8.918 -7.116 1.00 15.00 H new ATOM 0 HB2 GLU B 119 5.159 -10.159 -5.472 1.00 15.00 H new ATOM 0 HB3 GLU B 119 6.863 -10.064 -5.076 1.00 15.00 H new ATOM 0 HG2 GLU B 119 6.396 -8.178 -3.521 1.00 15.00 H new ATOM 0 HG3 GLU B 119 4.691 -8.275 -3.916 1.00 15.00 H new