USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 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+ -179:sc= 0.537 (180deg=-0.056) USER MOD Set 1.2: A 33 ASN : amide:sc= 2.55 K(o=3.1,f=-2.4) USER MOD Single : A 21 HIS : no HE2:sc= -8.02! C(o=-8!,f=-3.9!) USER MOD Single : A 24 ASN : amide:sc= -1.43 K(o=-1.4,f=-10!) USER MOD Single : A 32 HIS : no HE2:sc= -6.96! C(o=-7!,f=-12!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 156:sc= -0.136 (180deg=-0.765) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 37 THR OG1 : rot 172:sc= 0.115 USER MOD Single : A 38 THR OG1 : rot -163:sc= -1.47! USER MOD Single : A 45 LYS NZ :NH3+ 133:sc= 1.27 (180deg=0.754) USER MOD Single : B 112 GLN : amide:sc= -0.492 K(o=-0.49,f=-1.7) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -10.918 -6.037 2.320 1.00 15.00 N ATOM 2 CA PHE A 12 -11.100 -6.127 0.852 1.00 15.00 C ATOM 3 C PHE A 12 -10.787 -4.788 0.190 1.00 15.00 C ATOM 4 O PHE A 12 -11.454 -3.780 0.439 1.00 15.00 O ATOM 5 CB PHE A 12 -12.527 -6.594 0.511 1.00 15.00 C ATOM 6 CG PHE A 12 -13.631 -5.751 1.095 1.00 15.00 C ATOM 7 CD1 PHE A 12 -13.976 -5.863 2.433 1.00 15.00 C ATOM 8 CD2 PHE A 12 -14.329 -4.858 0.300 1.00 15.00 C ATOM 9 CE1 PHE A 12 -14.994 -5.095 2.966 1.00 15.00 C ATOM 10 CE2 PHE A 12 -15.347 -4.088 0.827 1.00 15.00 C ATOM 11 CZ PHE A 12 -15.679 -4.207 2.162 1.00 15.00 C ATOM 0 HA PHE A 12 -10.402 -6.867 0.461 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -12.638 -6.611 -0.573 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -12.650 -7.619 0.860 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -13.444 -6.558 3.066 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -14.074 -4.762 -0.745 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -15.253 -5.190 4.010 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -15.883 -3.394 0.196 1.00 15.00 H new ATOM 0 HZ PHE A 12 -16.474 -3.605 2.577 1.00 15.00 H new ATOM 21 N LEU A 13 -9.752 -4.773 -0.633 1.00 15.00 N ATOM 22 CA LEU A 13 -9.308 -3.552 -1.292 1.00 15.00 C ATOM 23 C LEU A 13 -9.369 -3.703 -2.809 1.00 15.00 C ATOM 24 O LEU A 13 -9.485 -4.818 -3.320 1.00 15.00 O ATOM 25 CB LEU A 13 -7.869 -3.197 -0.877 1.00 15.00 C ATOM 26 CG LEU A 13 -7.674 -2.695 0.561 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.688 -1.611 0.898 1.00 15.00 C ATOM 28 CD2 LEU A 13 -7.747 -3.842 1.560 1.00 15.00 C ATOM 0 H LEU A 13 -9.199 -5.598 -0.863 1.00 15.00 H new ATOM 0 HA LEU A 13 -9.978 -2.750 -0.983 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.246 -4.080 -1.017 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.496 -2.432 -1.559 1.00 15.00 H new ATOM 0 HG LEU A 13 -6.677 -2.259 0.631 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.530 -1.271 1.922 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -8.564 -0.772 0.214 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -9.696 -2.013 0.801 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -7.605 -3.455 2.569 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -8.722 -4.324 1.490 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.966 -4.569 1.337 1.00 15.00 H new ATOM 40 N PRO A 14 -9.311 -2.577 -3.539 1.00 15.00 N ATOM 41 CA PRO A 14 -9.099 -2.549 -4.984 1.00 15.00 C ATOM 42 C PRO A 14 -7.952 -3.371 -5.475 1.00 15.00 C ATOM 43 O PRO A 14 -6.954 -3.603 -4.796 1.00 15.00 O ATOM 44 CB PRO A 14 -8.801 -1.115 -5.264 1.00 15.00 C ATOM 45 CG PRO A 14 -9.702 -0.445 -4.362 1.00 15.00 C ATOM 46 CD PRO A 14 -9.545 -1.196 -3.059 1.00 15.00 C ATOM 0 HA PRO A 14 -9.972 -2.966 -5.486 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.759 -0.867 -5.061 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -8.994 -0.853 -6.304 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.443 0.608 -4.249 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.730 -0.484 -4.723 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.710 -0.821 -2.467 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.436 -1.124 -2.435 1.00 15.00 H new ATOM 54 N LYS A 15 -8.149 -3.791 -6.677 1.00 15.00 N ATOM 55 CA LYS A 15 -7.247 -4.720 -7.344 1.00 15.00 C ATOM 56 C LYS A 15 -5.849 -4.119 -7.453 1.00 15.00 C ATOM 57 O LYS A 15 -5.682 -2.931 -7.740 1.00 15.00 O ATOM 58 CB LYS A 15 -7.759 -5.085 -8.738 1.00 15.00 C ATOM 59 CG LYS A 15 -7.590 -3.986 -9.771 1.00 15.00 C ATOM 60 CD LYS A 15 -8.009 -4.466 -11.143 1.00 15.00 C ATOM 61 CE LYS A 15 -7.757 -3.415 -12.211 1.00 15.00 C ATOM 62 NZ LYS A 15 -6.304 -3.223 -12.474 1.00 15.00 N1+ ATOM 0 H LYS A 15 -8.945 -3.507 -7.248 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.204 -5.628 -6.743 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -7.235 -5.976 -9.083 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.816 -5.343 -8.668 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -8.187 -3.119 -9.487 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.549 -3.662 -9.797 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -7.462 -5.376 -11.392 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -9.068 -4.724 -11.130 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -8.257 -3.709 -13.134 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -8.197 -2.468 -11.898 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -6.176 -2.486 -13.196 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -5.828 -2.934 -11.596 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -5.892 -4.115 -12.814 1.00 15.00 H new ATOM 76 N GLY A 16 -4.853 -4.957 -7.247 1.00 15.00 N ATOM 77 CA GLY A 16 -3.473 -4.509 -7.252 1.00 15.00 C ATOM 78 C GLY A 16 -3.085 -3.759 -5.988 1.00 15.00 C ATOM 79 O GLY A 16 -1.913 -3.457 -5.784 1.00 15.00 O ATOM 0 H GLY A 16 -4.973 -5.955 -7.073 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -2.818 -5.372 -7.371 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.310 -3.863 -8.115 1.00 15.00 H new ATOM 83 N TRP A 17 -4.053 -3.458 -5.134 1.00 15.00 N ATOM 84 CA TRP A 17 -3.764 -2.781 -3.881 1.00 15.00 C ATOM 85 C TRP A 17 -3.484 -3.802 -2.796 1.00 15.00 C ATOM 86 O TRP A 17 -4.364 -4.559 -2.386 1.00 15.00 O ATOM 87 CB TRP A 17 -4.912 -1.871 -3.453 1.00 15.00 C ATOM 88 CG TRP A 17 -5.063 -0.643 -4.297 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.611 -0.559 -5.546 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.660 0.686 -3.944 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.608 0.743 -5.974 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.017 1.526 -5.016 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.039 1.250 -2.823 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.774 2.895 -5.000 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -3.796 2.610 -2.812 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.164 3.420 -3.893 1.00 15.00 C ATOM 0 H TRP A 17 -5.039 -3.671 -5.286 1.00 15.00 H new ATOM 0 HA TRP A 17 -2.884 -2.157 -4.035 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -5.843 -2.438 -3.485 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -4.757 -1.570 -2.417 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -5.991 -1.396 -6.113 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -5.985 1.076 -6.862 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -3.755 0.634 -1.983 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.057 3.522 -5.832 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.314 3.056 -1.955 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -3.963 4.480 -3.853 1.00 15.00 H new ATOM 107 N GLU A 18 -2.251 -3.825 -2.348 1.00 15.00 N ATOM 108 CA GLU A 18 -1.816 -4.814 -1.391 1.00 15.00 C ATOM 109 C GLU A 18 -1.577 -4.212 -0.028 1.00 15.00 C ATOM 110 O GLU A 18 -1.100 -3.088 0.102 1.00 15.00 O ATOM 111 CB GLU A 18 -0.551 -5.496 -1.876 1.00 15.00 C ATOM 112 CG GLU A 18 -0.817 -6.659 -2.803 1.00 15.00 C ATOM 113 CD GLU A 18 -1.788 -7.663 -2.213 1.00 15.00 C ATOM 114 OE1 GLU A 18 -1.501 -8.201 -1.123 1.00 15.00 O ATOM 115 OE2 GLU A 18 -2.837 -7.925 -2.836 1.00 15.00 O1- ATOM 0 H GLU A 18 -1.527 -3.165 -2.633 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.616 -5.549 -1.299 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.073 -4.765 -2.391 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.016 -5.849 -1.015 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.216 -6.284 -3.746 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.124 -7.160 -3.031 1.00 15.00 H new ATOM 122 N VAL A 19 -1.866 -5.009 0.974 1.00 15.00 N ATOM 123 CA VAL A 19 -1.702 -4.610 2.362 1.00 15.00 C ATOM 124 C VAL A 19 -0.599 -5.435 3.000 1.00 15.00 C ATOM 125 O VAL A 19 -0.804 -6.601 3.340 1.00 15.00 O ATOM 126 CB VAL A 19 -2.998 -4.804 3.181 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.871 -4.153 4.553 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.204 -4.266 2.429 1.00 15.00 C ATOM 0 H VAL A 19 -2.223 -5.957 0.854 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.449 -3.550 2.367 1.00 15.00 H new ATOM 0 HB VAL A 19 -3.149 -5.873 3.328 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.794 -4.301 5.113 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -2.041 -4.606 5.095 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.687 -3.085 4.433 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -5.102 -4.415 3.028 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -4.068 -3.202 2.237 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.308 -4.795 1.481 1.00 15.00 H new ATOM 138 N ARG A 20 0.574 -4.849 3.136 1.00 15.00 N ATOM 139 CA ARG A 20 1.683 -5.548 3.750 1.00 15.00 C ATOM 140 C ARG A 20 2.091 -4.841 5.024 1.00 15.00 C ATOM 141 O ARG A 20 2.065 -3.627 5.089 1.00 15.00 O ATOM 142 CB ARG A 20 2.870 -5.631 2.799 1.00 15.00 C ATOM 143 CG ARG A 20 3.865 -6.704 3.200 1.00 15.00 C ATOM 144 CD ARG A 20 3.363 -8.092 2.829 1.00 15.00 C ATOM 145 NE ARG A 20 3.204 -8.255 1.383 1.00 15.00 N ATOM 146 CZ ARG A 20 2.615 -9.307 0.810 1.00 15.00 C ATOM 147 NH1 ARG A 20 2.112 -10.284 1.559 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 2.537 -9.388 -0.513 1.00 15.00 N ATOM 0 H ARG A 20 0.782 -3.898 2.832 1.00 15.00 H new ATOM 0 HA ARG A 20 1.362 -6.563 3.984 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.509 -5.834 1.791 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.375 -4.665 2.769 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.821 -6.518 2.710 1.00 15.00 H new ATOM 0 HG3 ARG A 20 4.043 -6.655 4.274 1.00 15.00 H new ATOM 0 HD2 ARG A 20 4.061 -8.841 3.203 1.00 15.00 H new ATOM 0 HD3 ARG A 20 2.407 -8.274 3.321 1.00 15.00 H new ATOM 0 HE ARG A 20 3.566 -7.519 0.776 1.00 15.00 H new ATOM 0 HH11 ARG A 20 2.175 -10.231 2.576 1.00 15.00 H new ATOM 0 HH12 ARG A 20 1.663 -11.086 1.117 1.00 15.00 H new ATOM 0 HH21 ARG A 20 2.928 -8.646 -1.093 1.00 15.00 H new ATOM 0 HH22 ARG A 20 2.087 -10.193 -0.949 1.00 15.00 H new ATOM 162 N HIS A 21 2.505 -5.601 6.013 1.00 15.00 N ATOM 163 CA HIS A 21 2.887 -5.033 7.302 1.00 15.00 C ATOM 164 C HIS A 21 4.398 -5.128 7.418 1.00 15.00 C ATOM 165 O HIS A 21 4.946 -6.229 7.496 1.00 15.00 O ATOM 166 CB HIS A 21 2.210 -5.813 8.439 1.00 15.00 C ATOM 167 CG HIS A 21 1.769 -5.030 9.653 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.817 -5.593 10.909 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.170 -3.808 9.824 1.00 15.00 C ATOM 170 CE1 HIS A 21 1.267 -4.782 11.786 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.866 -3.696 11.159 1.00 15.00 N ATOM 0 H HIS A 21 2.588 -6.616 5.957 1.00 15.00 H new ATOM 0 HA HIS A 21 2.570 -3.993 7.374 1.00 15.00 H new ATOM 0 HB2 HIS A 21 1.336 -6.317 8.027 1.00 15.00 H new ATOM 0 HB3 HIS A 21 2.899 -6.590 8.771 1.00 15.00 H new ATOM 0 HD1 HIS A 21 2.220 -6.504 11.127 1.00 15.00 H new ATOM 0 HD2 HIS A 21 0.975 -3.074 9.056 1.00 15.00 H new ATOM 0 HE1 HIS A 21 1.162 -4.975 12.843 1.00 15.00 H new ATOM 180 N ALA A 22 5.067 -3.987 7.358 1.00 15.00 N ATOM 181 CA ALA A 22 6.521 -3.942 7.428 1.00 15.00 C ATOM 182 C ALA A 22 7.006 -4.584 8.726 1.00 15.00 C ATOM 183 O ALA A 22 6.230 -4.719 9.668 1.00 15.00 O ATOM 184 CB ALA A 22 7.002 -2.501 7.316 1.00 15.00 C ATOM 0 H ALA A 22 4.623 -3.074 7.260 1.00 15.00 H new ATOM 0 HA ALA A 22 6.938 -4.508 6.595 1.00 15.00 H new ATOM 0 HB1 ALA A 22 8.090 -2.476 7.369 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.675 -2.081 6.365 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.585 -1.914 8.134 1.00 15.00 H new ATOM 190 N PRO A 23 8.284 -4.999 8.801 1.00 15.00 N ATOM 191 CA PRO A 23 8.834 -5.650 9.999 1.00 15.00 C ATOM 192 C PRO A 23 8.693 -4.800 11.265 1.00 15.00 C ATOM 193 O PRO A 23 8.805 -5.309 12.380 1.00 15.00 O ATOM 194 CB PRO A 23 10.311 -5.858 9.652 1.00 15.00 C ATOM 195 CG PRO A 23 10.355 -5.854 8.163 1.00 15.00 C ATOM 196 CD PRO A 23 9.288 -4.893 7.726 1.00 15.00 C ATOM 0 HA PRO A 23 8.301 -6.572 10.229 1.00 15.00 H new ATOM 0 HB2 PRO A 23 10.931 -5.064 10.068 1.00 15.00 H new ATOM 0 HB3 PRO A 23 10.684 -6.799 10.056 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.335 -5.542 7.801 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.171 -6.851 7.763 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.673 -3.878 7.633 1.00 15.00 H new ATOM 0 HD3 PRO A 23 8.871 -5.166 6.757 1.00 15.00 H new ATOM 204 N ASN A 24 8.469 -3.503 11.085 1.00 15.00 N ATOM 205 CA ASN A 24 8.263 -2.592 12.202 1.00 15.00 C ATOM 206 C ASN A 24 6.829 -2.697 12.695 1.00 15.00 C ATOM 207 O ASN A 24 6.483 -2.208 13.770 1.00 15.00 O ATOM 208 CB ASN A 24 8.611 -1.144 11.814 1.00 15.00 C ATOM 209 CG ASN A 24 7.945 -0.680 10.527 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.861 -1.134 10.167 1.00 15.00 O ATOM 211 ND2 ASN A 24 8.603 0.221 9.812 1.00 15.00 N ATOM 0 H ASN A 24 8.426 -3.058 10.168 1.00 15.00 H new ATOM 0 HA ASN A 24 8.934 -2.879 13.012 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.316 -0.479 12.626 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.692 -1.056 11.706 1.00 15.00 H new ATOM 0 HD21 ASN A 24 8.212 0.559 8.933 1.00 15.00 H new ATOM 0 HD22 ASN A 24 9.501 0.576 10.141 1.00 15.00 H new ATOM 218 N GLY A 25 6.004 -3.346 11.887 1.00 15.00 N ATOM 219 CA GLY A 25 4.617 -3.520 12.214 1.00 15.00 C ATOM 220 C GLY A 25 3.758 -2.373 11.728 1.00 15.00 C ATOM 221 O GLY A 25 2.819 -1.950 12.400 1.00 15.00 O ATOM 0 H GLY A 25 6.284 -3.759 10.997 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.257 -4.450 11.774 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.511 -3.616 13.295 1.00 15.00 H new ATOM 225 N ARG A 26 4.090 -1.863 10.556 1.00 15.00 N ATOM 226 CA ARG A 26 3.281 -0.849 9.900 1.00 15.00 C ATOM 227 C ARG A 26 2.824 -1.370 8.541 1.00 15.00 C ATOM 228 O ARG A 26 3.645 -1.789 7.732 1.00 15.00 O ATOM 229 CB ARG A 26 4.087 0.443 9.718 1.00 15.00 C ATOM 230 CG ARG A 26 4.527 1.103 11.020 1.00 15.00 C ATOM 231 CD ARG A 26 3.393 1.867 11.692 1.00 15.00 C ATOM 232 NE ARG A 26 2.350 0.989 12.227 1.00 15.00 N ATOM 233 CZ ARG A 26 1.044 1.229 12.106 1.00 15.00 C ATOM 234 NH1 ARG A 26 0.618 2.288 11.422 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 0.163 0.411 12.664 1.00 15.00 N ATOM 0 H ARG A 26 4.922 -2.137 10.034 1.00 15.00 H new ATOM 0 HA ARG A 26 2.412 -0.631 10.520 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.971 0.223 9.120 1.00 15.00 H new ATOM 0 HB3 ARG A 26 3.487 1.154 9.150 1.00 15.00 H new ATOM 0 HG2 ARG A 26 4.903 0.341 11.702 1.00 15.00 H new ATOM 0 HG3 ARG A 26 5.353 1.785 10.818 1.00 15.00 H new ATOM 0 HD2 ARG A 26 3.800 2.473 12.501 1.00 15.00 H new ATOM 0 HD3 ARG A 26 2.948 2.554 10.972 1.00 15.00 H new ATOM 0 HE ARG A 26 2.640 0.145 12.721 1.00 15.00 H new ATOM 0 HH11 ARG A 26 1.291 2.919 10.988 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -0.382 2.468 11.332 1.00 15.00 H new ATOM 0 HH21 ARG A 26 0.484 -0.404 13.187 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -0.836 0.596 12.570 1.00 15.00 H new ATOM 249 N PRO A 27 1.516 -1.345 8.259 1.00 15.00 N ATOM 250 CA PRO A 27 0.991 -1.786 6.978 1.00 15.00 C ATOM 251 C PRO A 27 0.938 -0.662 5.956 1.00 15.00 C ATOM 252 O PRO A 27 0.275 0.361 6.137 1.00 15.00 O ATOM 253 CB PRO A 27 -0.427 -2.242 7.316 1.00 15.00 C ATOM 254 CG PRO A 27 -0.830 -1.404 8.483 1.00 15.00 C ATOM 255 CD PRO A 27 0.442 -0.994 9.189 1.00 15.00 C ATOM 0 HA PRO A 27 1.616 -2.559 6.531 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.101 -2.095 6.472 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.453 -3.303 7.564 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.389 -0.528 8.155 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.481 -1.964 9.154 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.445 0.073 9.411 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.554 -1.518 10.138 1.00 15.00 H new ATOM 263 N PHE A 28 1.699 -0.870 4.904 1.00 15.00 N ATOM 264 CA PHE A 28 1.786 0.047 3.799 1.00 15.00 C ATOM 265 C PHE A 28 1.019 -0.528 2.618 1.00 15.00 C ATOM 266 O PHE A 28 1.292 -1.645 2.167 1.00 15.00 O ATOM 267 CB PHE A 28 3.263 0.318 3.445 1.00 15.00 C ATOM 268 CG PHE A 28 4.104 -0.910 3.143 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.284 -1.920 4.086 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.732 -1.044 1.914 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.062 -3.025 3.802 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.513 -2.149 1.631 1.00 15.00 C ATOM 273 CZ PHE A 28 5.678 -3.139 2.576 1.00 15.00 C ATOM 0 H PHE A 28 2.284 -1.698 4.795 1.00 15.00 H new ATOM 0 HA PHE A 28 1.339 1.003 4.070 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.294 0.979 2.579 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.723 0.856 4.274 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.809 -1.837 5.052 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.609 -0.274 1.167 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.187 -3.801 4.543 1.00 15.00 H new ATOM 0 HE2 PHE A 28 5.995 -2.237 0.668 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.289 -4.002 2.355 1.00 15.00 H new ATOM 283 N PHE A 29 0.045 0.223 2.140 1.00 15.00 N ATOM 284 CA PHE A 29 -0.818 -0.240 1.077 1.00 15.00 C ATOM 285 C PHE A 29 -0.218 0.145 -0.260 1.00 15.00 C ATOM 286 O PHE A 29 -0.079 1.329 -0.581 1.00 15.00 O ATOM 287 CB PHE A 29 -2.229 0.342 1.225 1.00 15.00 C ATOM 288 CG PHE A 29 -2.895 0.011 2.535 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.423 0.534 3.731 1.00 15.00 C ATOM 290 CD2 PHE A 29 -3.995 -0.827 2.567 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.030 0.217 4.930 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.609 -1.143 3.763 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.125 -0.622 4.947 1.00 15.00 C ATOM 0 H PHE A 29 -0.167 1.163 2.476 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.901 -1.325 1.134 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.177 1.426 1.120 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.851 -0.028 0.410 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.571 1.197 3.724 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.378 -1.239 1.645 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.648 0.626 5.854 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.468 -1.798 3.772 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.602 -0.871 5.883 1.00 15.00 H new ATOM 303 N ILE A 30 0.171 -0.860 -1.020 1.00 15.00 N ATOM 304 CA ILE A 30 0.852 -0.632 -2.277 1.00 15.00 C ATOM 305 C ILE A 30 -0.102 -0.739 -3.441 1.00 15.00 C ATOM 306 O ILE A 30 -0.933 -1.641 -3.495 1.00 15.00 O ATOM 307 CB ILE A 30 1.979 -1.646 -2.530 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.823 -1.841 -1.285 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.855 -1.156 -3.674 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.783 -3.007 -1.378 1.00 15.00 C ATOM 0 H ILE A 30 0.026 -1.843 -0.788 1.00 15.00 H new ATOM 0 HA ILE A 30 1.270 0.372 -2.200 1.00 15.00 H new ATOM 0 HB ILE A 30 1.531 -2.604 -2.793 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.390 -0.930 -1.094 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.164 -1.991 -0.430 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.654 -1.875 -3.854 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.251 -1.052 -4.576 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.288 -0.190 -3.413 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.352 -3.084 -0.452 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.222 -3.928 -1.537 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.467 -2.850 -2.212 1.00 15.00 H new ATOM 322 N ASP A 31 0.050 0.166 -4.374 1.00 15.00 N ATOM 323 CA ASP A 31 -0.623 0.050 -5.655 1.00 15.00 C ATOM 324 C ASP A 31 0.294 -0.666 -6.626 1.00 15.00 C ATOM 325 O ASP A 31 1.358 -0.159 -6.989 1.00 15.00 O ATOM 326 CB ASP A 31 -1.026 1.411 -6.214 1.00 15.00 C ATOM 327 CG ASP A 31 -1.362 1.342 -7.692 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.092 0.416 -8.100 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.862 2.190 -8.460 1.00 15.00 O ATOM 0 H ASP A 31 0.635 0.996 -4.276 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.541 -0.520 -5.513 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -1.888 1.788 -5.664 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.214 2.121 -6.060 1.00 15.00 H new ATOM 334 N HIS A 32 -0.110 -1.864 -7.009 1.00 15.00 N ATOM 335 CA HIS A 32 0.696 -2.714 -7.868 1.00 15.00 C ATOM 336 C HIS A 32 0.307 -2.522 -9.332 1.00 15.00 C ATOM 337 O HIS A 32 0.826 -3.204 -10.212 1.00 15.00 O ATOM 338 CB HIS A 32 0.536 -4.187 -7.451 1.00 15.00 C ATOM 339 CG HIS A 32 1.140 -4.514 -6.107 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.912 -5.633 -5.866 1.00 15.00 N ATOM 341 CD2 HIS A 32 1.070 -3.863 -4.916 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.280 -5.647 -4.592 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.782 -4.589 -4.004 1.00 15.00 N ATOM 0 H HIS A 32 -1.003 -2.274 -6.735 1.00 15.00 H new ATOM 0 HA HIS A 32 1.743 -2.432 -7.757 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.525 -4.435 -7.431 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.997 -4.821 -8.209 1.00 15.00 H new ATOM 0 HD1 HIS A 32 2.160 -6.339 -6.559 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.546 -2.938 -4.725 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.888 -6.404 -4.119 1.00 15.00 H new ATOM 352 N ASN A 33 -0.598 -1.580 -9.587 1.00 15.00 N ATOM 353 CA ASN A 33 -1.030 -1.289 -10.951 1.00 15.00 C ATOM 354 C ASN A 33 -0.141 -0.219 -11.570 1.00 15.00 C ATOM 355 O ASN A 33 0.572 -0.470 -12.544 1.00 15.00 O ATOM 356 CB ASN A 33 -2.489 -0.809 -10.995 1.00 15.00 C ATOM 357 CG ASN A 33 -3.460 -1.742 -10.297 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.000 -2.675 -10.899 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.704 -1.478 -9.027 1.00 15.00 N ATOM 0 H ASN A 33 -1.044 -1.008 -8.870 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.951 -2.216 -11.518 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.552 0.177 -10.534 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.793 -0.695 -12.035 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.362 -2.056 -8.503 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.235 -0.696 -8.569 1.00 15.00 H new ATOM 366 N THR A 34 -0.177 0.973 -10.986 1.00 15.00 N ATOM 367 CA THR A 34 0.533 2.121 -11.529 1.00 15.00 C ATOM 368 C THR A 34 1.765 2.453 -10.684 1.00 15.00 C ATOM 369 O THR A 34 2.545 3.344 -11.025 1.00 15.00 O ATOM 370 CB THR A 34 -0.409 3.342 -11.593 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.660 2.948 -12.176 1.00 15.00 O ATOM 372 CG2 THR A 34 0.184 4.472 -12.420 1.00 15.00 C ATOM 0 H THR A 34 -0.695 1.169 -10.130 1.00 15.00 H new ATOM 0 HA THR A 34 0.867 1.872 -12.536 1.00 15.00 H new ATOM 0 HB THR A 34 -0.553 3.703 -10.575 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.260 3.722 -12.216 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.511 5.312 -12.440 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.127 4.791 -11.976 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.361 4.124 -13.438 1.00 15.00 H new ATOM 380 N LYS A 35 1.933 1.711 -9.591 1.00 15.00 N ATOM 381 CA LYS A 35 3.045 1.907 -8.662 1.00 15.00 C ATOM 382 C LYS A 35 2.888 3.210 -7.878 1.00 15.00 C ATOM 383 O LYS A 35 3.373 4.266 -8.283 1.00 15.00 O ATOM 384 CB LYS A 35 4.405 1.871 -9.386 1.00 15.00 C ATOM 385 CG LYS A 35 5.590 2.234 -8.498 1.00 15.00 C ATOM 386 CD LYS A 35 6.157 1.029 -7.770 1.00 15.00 C ATOM 387 CE LYS A 35 7.051 0.200 -8.680 1.00 15.00 C ATOM 388 NZ LYS A 35 8.208 0.984 -9.188 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.301 0.956 -9.324 1.00 15.00 H new ATOM 0 HA LYS A 35 3.022 1.078 -7.955 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.562 0.872 -9.793 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.373 2.559 -10.231 1.00 15.00 H new ATOM 0 HG2 LYS A 35 6.372 2.688 -9.107 1.00 15.00 H new ATOM 0 HG3 LYS A 35 5.279 2.982 -7.769 1.00 15.00 H new ATOM 0 HD2 LYS A 35 6.727 1.361 -6.902 1.00 15.00 H new ATOM 0 HD3 LYS A 35 5.341 0.410 -7.397 1.00 15.00 H new ATOM 0 HE2 LYS A 35 7.415 -0.671 -8.135 1.00 15.00 H new ATOM 0 HE3 LYS A 35 6.467 -0.171 -9.522 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 8.980 0.336 -9.445 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 7.918 1.527 -10.026 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 8.536 1.637 -8.448 1.00 15.00 H new ATOM 402 N THR A 36 2.154 3.131 -6.782 1.00 15.00 N ATOM 403 CA THR A 36 2.042 4.234 -5.834 1.00 15.00 C ATOM 404 C THR A 36 1.970 3.670 -4.421 1.00 15.00 C ATOM 405 O THR A 36 1.502 2.548 -4.228 1.00 15.00 O ATOM 406 CB THR A 36 0.809 5.128 -6.107 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.330 4.329 -6.439 1.00 15.00 O ATOM 408 CG2 THR A 36 1.080 6.125 -7.224 1.00 15.00 C ATOM 0 H THR A 36 1.618 2.303 -6.521 1.00 15.00 H new ATOM 0 HA THR A 36 2.924 4.864 -5.950 1.00 15.00 H new ATOM 0 HB THR A 36 0.602 5.685 -5.193 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.100 4.911 -6.607 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.193 6.736 -7.389 1.00 15.00 H new ATOM 0 HG22 THR A 36 1.916 6.766 -6.944 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.326 5.587 -8.140 1.00 15.00 H new ATOM 416 N THR A 37 2.459 4.411 -3.439 1.00 15.00 N ATOM 417 CA THR A 37 2.506 3.900 -2.077 1.00 15.00 C ATOM 418 C THR A 37 1.864 4.860 -1.081 1.00 15.00 C ATOM 419 O THR A 37 2.056 6.076 -1.154 1.00 15.00 O ATOM 420 CB THR A 37 3.955 3.606 -1.655 1.00 15.00 C ATOM 421 OG1 THR A 37 4.779 4.753 -1.898 1.00 15.00 O ATOM 422 CG2 THR A 37 4.507 2.407 -2.413 1.00 15.00 C ATOM 0 H THR A 37 2.825 5.356 -3.556 1.00 15.00 H new ATOM 0 HA THR A 37 1.932 2.973 -2.067 1.00 15.00 H new ATOM 0 HB THR A 37 3.960 3.375 -0.590 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.667 4.606 -1.511 1.00 15.00 H new ATOM 0 HG21 THR A 37 5.533 2.218 -2.098 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.895 1.530 -2.202 1.00 15.00 H new ATOM 0 HG23 THR A 37 4.488 2.613 -3.483 1.00 15.00 H new ATOM 430 N THR A 38 1.089 4.304 -0.159 1.00 15.00 N ATOM 431 CA THR A 38 0.431 5.084 0.874 1.00 15.00 C ATOM 432 C THR A 38 0.260 4.233 2.137 1.00 15.00 C ATOM 433 O THR A 38 0.162 3.013 2.050 1.00 15.00 O ATOM 434 CB THR A 38 -0.941 5.604 0.378 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.584 6.385 1.396 1.00 15.00 O ATOM 436 CG2 THR A 38 -1.847 4.453 -0.040 1.00 15.00 C ATOM 0 H THR A 38 0.901 3.303 -0.108 1.00 15.00 H new ATOM 0 HA THR A 38 1.052 5.948 1.111 1.00 15.00 H new ATOM 0 HB THR A 38 -0.760 6.235 -0.492 1.00 15.00 H new ATOM 0 HG1 THR A 38 -2.536 6.480 1.183 1.00 15.00 H new ATOM 0 HG21 THR A 38 -2.803 4.849 -0.384 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.375 3.893 -0.847 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.013 3.793 0.811 1.00 15.00 H new ATOM 444 N TRP A 39 0.264 4.864 3.308 1.00 15.00 N ATOM 445 CA TRP A 39 0.064 4.127 4.560 1.00 15.00 C ATOM 446 C TRP A 39 -1.410 4.078 4.899 1.00 15.00 C ATOM 447 O TRP A 39 -1.828 3.374 5.820 1.00 15.00 O ATOM 448 CB TRP A 39 0.791 4.784 5.735 1.00 15.00 C ATOM 449 CG TRP A 39 2.247 5.013 5.515 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.818 6.156 5.058 1.00 15.00 C ATOM 451 CD2 TRP A 39 3.313 4.088 5.758 1.00 15.00 C ATOM 452 NE1 TRP A 39 4.185 6.006 4.994 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.513 4.740 5.422 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.369 2.773 6.229 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.758 4.115 5.542 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.599 2.157 6.346 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.779 2.827 6.006 1.00 15.00 C ATOM 0 H TRP A 39 0.401 5.869 3.420 1.00 15.00 H new ATOM 0 HA TRP A 39 0.467 3.126 4.406 1.00 15.00 H new ATOM 0 HB2 TRP A 39 0.315 5.741 5.951 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.665 4.159 6.619 1.00 15.00 H new ATOM 0 HD1 TRP A 39 2.279 7.051 4.785 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.846 6.717 4.681 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.464 2.247 6.497 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.670 4.630 5.278 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.651 1.140 6.706 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.726 2.318 6.112 1.00 15.00 H new ATOM 468 N GLU A 40 -2.187 4.859 4.173 1.00 15.00 N ATOM 469 CA GLU A 40 -3.589 5.000 4.477 1.00 15.00 C ATOM 470 C GLU A 40 -4.431 4.215 3.478 1.00 15.00 C ATOM 471 O GLU A 40 -3.994 3.933 2.362 1.00 15.00 O ATOM 472 CB GLU A 40 -3.956 6.490 4.568 1.00 15.00 C ATOM 473 CG GLU A 40 -3.767 7.312 3.302 1.00 15.00 C ATOM 474 CD GLU A 40 -4.806 7.057 2.232 1.00 15.00 C ATOM 475 OE1 GLU A 40 -6.008 7.288 2.494 1.00 15.00 O ATOM 476 OE2 GLU A 40 -4.417 6.664 1.113 1.00 15.00 O1- ATOM 0 H GLU A 40 -1.867 5.402 3.371 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.809 4.569 5.454 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.000 6.567 4.872 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.359 6.941 5.360 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.785 8.370 3.564 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -2.780 7.102 2.891 1.00 15.00 H new ATOM 483 N ASP A 41 -5.638 3.878 3.888 1.00 15.00 N ATOM 484 CA ASP A 41 -6.427 2.864 3.194 1.00 15.00 C ATOM 485 C ASP A 41 -7.357 3.450 2.135 1.00 15.00 C ATOM 486 O ASP A 41 -8.057 4.436 2.367 1.00 15.00 O ATOM 487 CB ASP A 41 -7.245 2.051 4.201 1.00 15.00 C ATOM 488 CG ASP A 41 -8.203 2.886 5.011 1.00 15.00 C ATOM 489 OD1 ASP A 41 -7.749 3.768 5.776 1.00 15.00 O ATOM 490 OD2 ASP A 41 -9.417 2.648 4.894 1.00 15.00 O1- ATOM 0 H ASP A 41 -6.100 4.289 4.699 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.716 2.219 2.677 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -7.806 1.284 3.667 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -6.564 1.534 4.878 1.00 15.00 H new ATOM 495 N PRO A 42 -7.392 2.806 0.955 1.00 15.00 N ATOM 496 CA PRO A 42 -8.283 3.189 -0.145 1.00 15.00 C ATOM 497 C PRO A 42 -9.745 2.817 0.118 1.00 15.00 C ATOM 498 O PRO A 42 -10.636 3.198 -0.636 1.00 15.00 O ATOM 499 CB PRO A 42 -7.737 2.408 -1.339 1.00 15.00 C ATOM 500 CG PRO A 42 -7.077 1.215 -0.739 1.00 15.00 C ATOM 501 CD PRO A 42 -6.534 1.661 0.592 1.00 15.00 C ATOM 0 HA PRO A 42 -8.294 4.269 -0.294 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.536 2.118 -2.021 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.029 3.006 -1.913 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -7.788 0.398 -0.615 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.277 0.848 -1.382 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.592 0.866 1.335 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.486 1.953 0.519 1.00 15.00 H new ATOM 509 N ARG A 43 -9.983 2.039 1.169 1.00 15.00 N ATOM 510 CA ARG A 43 -11.336 1.621 1.518 1.00 15.00 C ATOM 511 C ARG A 43 -12.097 2.760 2.193 1.00 15.00 C ATOM 512 O ARG A 43 -13.314 2.879 2.057 1.00 15.00 O ATOM 513 CB ARG A 43 -11.297 0.381 2.425 1.00 15.00 C ATOM 514 CG ARG A 43 -12.664 -0.095 2.901 1.00 15.00 C ATOM 515 CD ARG A 43 -13.628 -0.317 1.744 1.00 15.00 C ATOM 516 NE ARG A 43 -13.124 -1.284 0.771 1.00 15.00 N ATOM 517 CZ ARG A 43 -13.449 -1.270 -0.522 1.00 15.00 C ATOM 518 NH1 ARG A 43 -14.254 -0.330 -0.996 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -12.974 -2.199 -1.338 1.00 15.00 N ATOM 0 H ARG A 43 -9.258 1.686 1.793 1.00 15.00 H new ATOM 0 HA ARG A 43 -11.862 1.360 0.600 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -10.810 -0.432 1.887 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -10.680 0.602 3.296 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -12.550 -1.024 3.460 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -13.085 0.640 3.587 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -14.585 -0.665 2.134 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -13.814 0.633 1.244 1.00 15.00 H new ATOM 0 HE ARG A 43 -12.488 -2.010 1.100 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -14.626 0.385 -0.371 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -14.501 -0.322 -1.986 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -12.358 -2.928 -0.978 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -13.224 -2.186 -2.327 1.00 15.00 H new ATOM 533 N LEU A 44 -11.368 3.590 2.925 1.00 15.00 N ATOM 534 CA LEU A 44 -11.959 4.716 3.632 1.00 15.00 C ATOM 535 C LEU A 44 -12.208 5.902 2.715 1.00 15.00 C ATOM 536 O LEU A 44 -12.828 6.886 3.110 1.00 15.00 O ATOM 537 CB LEU A 44 -11.095 5.121 4.826 1.00 15.00 C ATOM 538 CG LEU A 44 -11.477 4.470 6.157 1.00 15.00 C ATOM 539 CD1 LEU A 44 -10.633 5.029 7.288 1.00 15.00 C ATOM 540 CD2 LEU A 44 -12.954 4.673 6.451 1.00 15.00 C ATOM 0 H LEU A 44 -10.359 3.503 3.045 1.00 15.00 H new ATOM 0 HA LEU A 44 -12.931 4.389 4.003 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -10.057 4.874 4.604 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -11.147 6.204 4.941 1.00 15.00 H new ATOM 0 HG LEU A 44 -11.285 3.400 6.078 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -10.920 4.553 8.226 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -9.580 4.831 7.088 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -10.792 6.105 7.363 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -13.204 4.202 7.402 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -13.171 5.740 6.506 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -13.548 4.223 5.656 1.00 15.00 H new ATOM 552 N LYS A 45 -11.688 5.805 1.512 1.00 15.00 N ATOM 553 CA LYS A 45 -11.832 6.862 0.515 1.00 15.00 C ATOM 554 C LYS A 45 -13.305 7.065 0.170 1.00 15.00 C ATOM 555 O LYS A 45 -13.859 6.245 -0.593 1.00 15.00 O ATOM 556 CB LYS A 45 -11.051 6.526 -0.762 1.00 15.00 C ATOM 557 CG LYS A 45 -9.571 6.210 -0.556 1.00 15.00 C ATOM 558 CD LYS A 45 -8.736 7.437 -0.212 1.00 15.00 C ATOM 559 CE LYS A 45 -8.929 7.883 1.228 1.00 15.00 C ATOM 560 NZ LYS A 45 -7.934 8.911 1.619 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.154 4.998 1.190 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.427 7.780 0.941 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -11.525 5.671 -1.244 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -11.134 7.367 -1.451 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -9.471 5.475 0.243 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -9.175 5.752 -1.462 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -7.682 7.216 -0.383 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -9.003 8.254 -0.882 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -9.935 8.283 1.354 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -8.843 7.022 1.891 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -8.417 9.695 2.102 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -7.232 8.489 2.260 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -7.454 9.271 0.769 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 7.671 9.843 5.787 1.00 15.00 N ATOM 576 CA GLN B 112 7.636 8.362 5.759 1.00 15.00 C ATOM 577 C GLN B 112 7.317 7.866 4.358 1.00 15.00 C ATOM 578 O GLN B 112 6.196 8.031 3.874 1.00 15.00 O ATOM 579 CB GLN B 112 6.598 7.810 6.744 1.00 15.00 C ATOM 580 CG GLN B 112 6.963 7.999 8.207 1.00 15.00 C ATOM 581 CD GLN B 112 6.826 9.434 8.673 1.00 15.00 C ATOM 582 OE1 GLN B 112 5.996 10.188 8.165 1.00 15.00 O ATOM 583 NE2 GLN B 112 7.644 9.821 9.634 1.00 15.00 N ATOM 0 HA GLN B 112 8.622 8.004 6.057 1.00 15.00 H new ATOM 0 HB2 GLN B 112 5.640 8.295 6.555 1.00 15.00 H new ATOM 0 HB3 GLN B 112 6.460 6.746 6.550 1.00 15.00 H new ATOM 0 HG2 GLN B 112 6.325 7.362 8.820 1.00 15.00 H new ATOM 0 HG3 GLN B 112 7.990 7.668 8.365 1.00 15.00 H new ATOM 0 HE21 GLN B 112 8.317 9.163 10.027 1.00 15.00 H new ATOM 0 HE22 GLN B 112 7.603 10.778 9.984 1.00 15.00 H new ATOM 592 N ILE B 113 8.301 7.256 3.718 1.00 15.00 N ATOM 593 CA ILE B 113 8.147 6.772 2.355 1.00 15.00 C ATOM 594 C ILE B 113 7.849 5.273 2.348 1.00 15.00 C ATOM 595 O ILE B 113 8.711 4.467 2.703 1.00 15.00 O ATOM 596 CB ILE B 113 9.416 7.047 1.513 1.00 15.00 C ATOM 597 CG1 ILE B 113 9.727 8.549 1.490 1.00 15.00 C ATOM 598 CG2 ILE B 113 9.251 6.514 0.093 1.00 15.00 C ATOM 599 CD1 ILE B 113 8.611 9.398 0.918 1.00 15.00 C ATOM 0 H ILE B 113 9.221 7.083 4.123 1.00 15.00 H new ATOM 0 HA ILE B 113 7.310 7.311 1.910 1.00 15.00 H new ATOM 0 HB ILE B 113 10.253 6.525 1.977 1.00 15.00 H new ATOM 0 HG12 ILE B 113 9.939 8.882 2.506 1.00 15.00 H new ATOM 0 HG13 ILE B 113 10.632 8.714 0.905 1.00 15.00 H new ATOM 0 HG21 ILE B 113 10.155 6.719 -0.480 1.00 15.00 H new ATOM 0 HG22 ILE B 113 9.078 5.438 0.126 1.00 15.00 H new ATOM 0 HG23 ILE B 113 8.401 7.004 -0.383 1.00 15.00 H new ATOM 0 HD11 ILE B 113 8.906 10.447 0.936 1.00 15.00 H new ATOM 0 HD12 ILE B 113 8.413 9.094 -0.110 1.00 15.00 H new ATOM 0 HD13 ILE B 113 7.709 9.265 1.516 1.00 15.00 H new ATOM 611 N PRO B 114 6.622 4.877 1.966 1.00 15.00 N ATOM 612 CA PRO B 114 6.242 3.464 1.873 1.00 15.00 C ATOM 613 C PRO B 114 6.977 2.742 0.740 1.00 15.00 C ATOM 614 O PRO B 114 6.991 3.221 -0.393 1.00 15.00 O ATOM 615 CB PRO B 114 4.736 3.492 1.578 1.00 15.00 C ATOM 616 CG PRO B 114 4.297 4.901 1.793 1.00 15.00 C ATOM 617 CD PRO B 114 5.508 5.765 1.596 1.00 15.00 C ATOM 0 HA PRO B 114 6.497 2.927 2.787 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.533 3.173 0.556 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.197 2.811 2.237 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.509 5.172 1.090 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.888 5.030 2.795 1.00 15.00 H new ATOM 0 HD2 PRO B 114 5.593 6.109 0.565 1.00 15.00 H new ATOM 0 HD3 PRO B 114 5.475 6.653 2.227 1.00 15.00 H new ATOM 625 N PRO B 115 7.622 1.599 1.034 1.00 15.00 N ATOM 626 CA PRO B 115 8.251 0.755 0.005 1.00 15.00 C ATOM 627 C PRO B 115 7.249 0.235 -1.027 1.00 15.00 C ATOM 628 O PRO B 115 6.211 -0.314 -0.664 1.00 15.00 O ATOM 629 CB PRO B 115 8.812 -0.428 0.800 1.00 15.00 C ATOM 630 CG PRO B 115 8.928 0.056 2.201 1.00 15.00 C ATOM 631 CD PRO B 115 7.824 1.054 2.389 1.00 15.00 C ATOM 0 HA PRO B 115 8.996 1.315 -0.560 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.151 -1.292 0.737 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.781 -0.739 0.410 1.00 15.00 H new ATOM 0 HG2 PRO B 115 8.832 -0.769 2.907 1.00 15.00 H new ATOM 0 HG3 PRO B 115 9.901 0.514 2.376 1.00 15.00 H new ATOM 0 HD2 PRO B 115 6.918 0.584 2.772 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.103 1.833 3.098 1.00 15.00 H new ATOM 639 N PRO B 116 7.516 0.453 -2.327 1.00 15.00 N ATOM 640 CA PRO B 116 6.826 -0.140 -3.410 1.00 15.00 C ATOM 641 C PRO B 116 6.667 -1.597 -3.319 1.00 15.00 C ATOM 642 O PRO B 116 7.135 -2.329 -2.448 1.00 15.00 O ATOM 643 CB PRO B 116 7.708 0.146 -4.646 1.00 15.00 C ATOM 644 CG PRO B 116 8.938 0.680 -4.069 1.00 15.00 C ATOM 645 CD PRO B 116 8.421 1.392 -2.890 1.00 15.00 C ATOM 0 HA PRO B 116 5.817 0.272 -3.439 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.895 -0.759 -5.224 1.00 15.00 H new ATOM 0 HB3 PRO B 116 7.236 0.862 -5.319 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.640 -0.108 -3.797 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.458 1.347 -4.756 1.00 15.00 H new ATOM 0 HD2 PRO B 116 9.218 1.653 -2.194 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.921 2.321 -3.165 1.00 15.00 H new ATOM 653 N TYR B 117 6.056 -1.940 -4.347 1.00 15.00 N ATOM 654 CA TYR B 117 5.679 -3.310 -4.632 1.00 15.00 C ATOM 655 C TYR B 117 6.866 -4.069 -5.233 1.00 15.00 C ATOM 656 O TYR B 117 7.497 -3.600 -6.184 1.00 15.00 O ATOM 657 CB TYR B 117 4.442 -3.371 -5.548 1.00 15.00 C ATOM 658 CG TYR B 117 4.685 -3.362 -7.046 1.00 15.00 C ATOM 659 CD1 TYR B 117 4.974 -4.542 -7.725 1.00 15.00 C ATOM 660 CD2 TYR B 117 4.585 -2.191 -7.788 1.00 15.00 C ATOM 661 CE1 TYR B 117 5.165 -4.556 -9.092 1.00 15.00 C ATOM 662 CE2 TYR B 117 4.769 -2.201 -9.159 1.00 15.00 C ATOM 663 CZ TYR B 117 5.062 -3.384 -9.805 1.00 15.00 C ATOM 664 OH TYR B 117 5.247 -3.389 -11.171 1.00 15.00 O ATOM 0 H TYR B 117 5.772 -1.280 -5.071 1.00 15.00 H new ATOM 0 HA TYR B 117 5.404 -3.796 -3.696 1.00 15.00 H new ATOM 0 HB2 TYR B 117 3.884 -4.275 -5.302 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.800 -2.524 -5.305 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.050 -5.466 -7.171 1.00 15.00 H new ATOM 0 HD2 TYR B 117 4.361 -1.261 -7.287 1.00 15.00 H new ATOM 0 HE1 TYR B 117 5.394 -5.482 -9.599 1.00 15.00 H new ATOM 0 HE2 TYR B 117 4.683 -1.284 -9.723 1.00 15.00 H new ATOM 0 HH TYR B 117 5.138 -2.479 -11.519 1.00 15.00 H new ATOM 674 N VAL B 118 7.178 -5.223 -4.659 1.00 15.00 N ATOM 675 CA VAL B 118 8.217 -6.088 -5.193 1.00 15.00 C ATOM 676 C VAL B 118 7.577 -7.334 -5.785 1.00 15.00 C ATOM 677 O VAL B 118 8.221 -8.121 -6.478 1.00 15.00 O ATOM 678 CB VAL B 118 9.246 -6.488 -4.112 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.054 -5.278 -3.668 1.00 15.00 C ATOM 680 CG2 VAL B 118 8.554 -7.133 -2.919 1.00 15.00 C ATOM 0 H VAL B 118 6.723 -5.582 -3.820 1.00 15.00 H new ATOM 0 HA VAL B 118 8.753 -5.537 -5.966 1.00 15.00 H new ATOM 0 HB VAL B 118 9.928 -7.218 -4.547 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.773 -5.580 -2.907 1.00 15.00 H new ATOM 0 HG12 VAL B 118 10.585 -4.861 -4.524 1.00 15.00 H new ATOM 0 HG13 VAL B 118 9.383 -4.524 -3.255 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.298 -7.406 -2.171 1.00 15.00 H new ATOM 0 HG22 VAL B 118 7.845 -6.428 -2.485 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.023 -8.027 -3.246 1.00 15.00 H new ATOM 690 N GLU B 119 6.298 -7.503 -5.483 1.00 15.00 N ATOM 691 CA GLU B 119 5.506 -8.591 -6.026 1.00 15.00 C ATOM 692 C GLU B 119 4.639 -8.063 -7.162 1.00 15.00 C ATOM 693 O GLU B 119 3.679 -7.337 -6.919 1.00 15.00 O ATOM 694 CB GLU B 119 4.612 -9.212 -4.939 1.00 15.00 C ATOM 695 CG GLU B 119 5.086 -8.957 -3.510 1.00 15.00 C ATOM 696 CD GLU B 119 4.587 -7.633 -2.947 1.00 15.00 C ATOM 697 OE1 GLU B 119 5.087 -6.567 -3.370 1.00 15.00 O1- ATOM 698 OE2 GLU B 119 3.685 -7.657 -2.084 1.00 15.00 O ATOM 0 H GLU B 119 5.782 -6.888 -4.854 1.00 15.00 H new ATOM 0 HA GLU B 119 6.179 -9.363 -6.399 1.00 15.00 H new ATOM 0 HB2 GLU B 119 3.601 -8.819 -5.049 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.555 -10.288 -5.103 1.00 15.00 H new ATOM 0 HG2 GLU B 119 4.745 -9.770 -2.869 1.00 15.00 H new ATOM 0 HG3 GLU B 119 6.176 -8.968 -3.487 1.00 15.00 H new ATOM 705 N PRO B 120 4.991 -8.381 -8.414 1.00 15.00 N ATOM 706 CA PRO B 120 4.267 -7.888 -9.590 1.00 15.00 C ATOM 707 C PRO B 120 2.829 -8.392 -9.635 1.00 15.00 C ATOM 708 O PRO B 120 2.610 -9.530 -10.107 1.00 15.00 O ATOM 709 CB PRO B 120 5.073 -8.439 -10.776 1.00 15.00 C ATOM 710 CG PRO B 120 6.392 -8.837 -10.204 1.00 15.00 C ATOM 711 CD PRO B 120 6.120 -9.240 -8.787 1.00 15.00 C ATOM 712 OXT PRO B 120 1.922 -7.659 -9.197 1.00 15.00 O ATOM 0 HA PRO B 120 4.187 -6.801 -9.590 1.00 15.00 H new ATOM 0 HB2 PRO B 120 4.569 -9.291 -11.232 1.00 15.00 H new ATOM 0 HB3 PRO B 120 5.193 -7.685 -11.554 1.00 15.00 H new ATOM 0 HG2 PRO B 120 6.829 -9.661 -10.767 1.00 15.00 H new ATOM 0 HG3 PRO B 120 7.101 -8.010 -10.246 1.00 15.00 H new ATOM 0 HD2 PRO B 120 5.866 -10.297 -8.709 1.00 15.00 H new ATOM 0 HD3 PRO B 120 6.985 -9.072 -8.146 1.00 15.00 H new TER 720 PRO B 120