USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 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 26 HIS : no HE2:sc= -8.34! C(o=-8!,f=-12!) USER MOD Set 1.2: A 40 SER OG : rot 31:sc= -0.441 USER MOD Set 1.3: A 68 ITP O4 : rot 90:sc= 0.655 USER MOD Set 1.4: A 68 ITP O6 : rot -175:sc= 0.147 USER MOD Set 2.1: A 13 MET CE :methyl -120:sc= -2.43 (180deg=-2.24!) USER MOD Set 2.2: A 33 ASN : amide:sc= -1.93 K(o=-4.4,f=-6.8!) USER MOD Set 3.1: A 27 HIS : no HE2:sc= -5.85! C(o=-3.3!,f=-8!) USER MOD Set 3.2: A 68 ITP O2 : rot -49:sc= 0.662 USER MOD Set 3.3: A 68 ITP O5 : rot 28:sc= 1.9 USER MOD Set 4.1: A 20 SER OG : rot 167:sc= 0.991 USER MOD Set 4.2: A 22 THR OG1 : rot 70:sc= 0.687 USER MOD Single : A 1 ARG N :NH3+ -110:sc= 0 (180deg=-0.0622) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.343! C(o=-0.34!,f=-8.2!) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.497 F(o=-1.6,f=-0.5) USER MOD Single : A 11 ASN :FLIP amide:sc= -1.44 F(o=-4.1!,f=-1.4) USER MOD Single : A 17 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.492) USER MOD Single : A 28 CYS SG : rot 153:sc= -2.61! USER MOD Single : A 30 GLN : amide:sc= -1.98! C(o=-2!,f=-7.1!) USER MOD Single : A 31 CYS SG : rot 104:sc= 0.769 USER MOD Single : A 42 LYS NZ :NH3+ -156:sc= 0.122 (180deg=0.0015) USER MOD Single : A 43 ASN : amide:sc= -5.11! C(o=-5.1!,f=-9!) USER MOD Single : A 46 THR OG1 : rot -170:sc= -0.0388 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 47:sc= 0.063 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 64 GLN : amide:sc= -1.15 K(o=-1.2,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.490 -2.493 0.833 1.00 0.00 N ATOM 2 CA ARG A 1 14.568 -3.494 0.591 1.00 0.00 C ATOM 3 C ARG A 1 13.981 -4.756 -0.047 1.00 0.00 C ATOM 4 O ARG A 1 14.058 -4.953 -1.242 1.00 0.00 O ATOM 5 CB ARG A 1 15.138 -3.807 1.975 1.00 0.00 C ATOM 6 CG ARG A 1 16.160 -2.735 2.361 1.00 0.00 C ATOM 7 CD ARG A 1 17.385 -2.846 1.450 1.00 0.00 C ATOM 8 NE ARG A 1 18.544 -2.963 2.377 1.00 0.00 N ATOM 9 CZ ARG A 1 19.442 -2.016 2.417 1.00 0.00 C ATOM 10 NH1 ARG A 1 19.077 -0.780 2.617 1.00 0.00 N ATOM 11 NH2 ARG A 1 20.704 -2.308 2.258 1.00 0.00 N ATOM 0 H1 ARG A 1 13.608 -1.691 0.181 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.563 -2.936 0.673 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.546 -2.152 1.814 1.00 0.00 H new ATOM 0 HA ARG A 1 15.334 -3.121 -0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 1 14.335 -3.841 2.711 1.00 0.00 H new ATOM 0 HB3 ARG A 1 15.610 -4.790 1.972 1.00 0.00 H new ATOM 0 HG2 ARG A 1 15.715 -1.744 2.271 1.00 0.00 H new ATOM 0 HG3 ARG A 1 16.456 -2.858 3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 1 17.313 -3.715 0.796 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.480 -1.971 0.808 1.00 0.00 H new ATOM 0 HE ARG A 1 18.636 -3.781 2.979 1.00 0.00 H new ATOM 0 HH11 ARG A 1 18.090 -0.553 2.742 1.00 0.00 H new ATOM 0 HH12 ARG A 1 19.778 -0.040 2.648 1.00 0.00 H new ATOM 0 HH21 ARG A 1 20.988 -3.275 2.103 1.00 0.00 H new ATOM 0 HH22 ARG A 1 21.406 -1.569 2.289 1.00 0.00 H new ATOM 27 N LYS A 2 13.395 -5.612 0.744 1.00 0.00 N ATOM 28 CA LYS A 2 12.802 -6.861 0.184 1.00 0.00 C ATOM 29 C LYS A 2 11.589 -6.523 -0.688 1.00 0.00 C ATOM 30 O LYS A 2 11.635 -6.625 -1.897 1.00 0.00 O ATOM 31 CB LYS A 2 12.382 -7.680 1.405 1.00 0.00 C ATOM 32 CG LYS A 2 13.612 -7.979 2.263 1.00 0.00 C ATOM 33 CD LYS A 2 13.178 -8.659 3.563 1.00 0.00 C ATOM 34 CE LYS A 2 14.333 -8.624 4.568 1.00 0.00 C ATOM 35 NZ LYS A 2 14.635 -10.053 4.857 1.00 0.00 N ATOM 0 H LYS A 2 13.301 -5.501 1.754 1.00 0.00 H new ATOM 0 HA LYS A 2 13.502 -7.407 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.643 -7.131 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.911 -8.610 1.088 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.301 -8.623 1.717 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.146 -7.055 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.306 -8.153 3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.884 -9.690 3.366 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.202 -8.113 4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.051 -8.089 5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.418 -10.111 5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.792 -10.512 5.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.907 -10.535 3.977 1.00 0.00 H new ATOM 49 N TRP A 3 10.503 -6.119 -0.085 1.00 0.00 N ATOM 50 CA TRP A 3 9.294 -5.774 -0.887 1.00 0.00 C ATOM 51 C TRP A 3 9.493 -4.424 -1.585 1.00 0.00 C ATOM 52 O TRP A 3 10.392 -3.676 -1.261 1.00 0.00 O ATOM 53 CB TRP A 3 8.151 -5.694 0.126 1.00 0.00 C ATOM 54 CG TRP A 3 7.031 -6.581 -0.314 1.00 0.00 C ATOM 55 CD1 TRP A 3 6.302 -6.410 -1.440 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.503 -7.772 0.339 1.00 0.00 C ATOM 57 NE1 TRP A 3 5.359 -7.419 -1.520 1.00 0.00 N ATOM 58 CE2 TRP A 3 5.442 -8.282 -0.446 1.00 0.00 C ATOM 59 CE3 TRP A 3 6.835 -8.450 1.525 1.00 0.00 C ATOM 60 CZ2 TRP A 3 4.739 -9.427 -0.070 1.00 0.00 C ATOM 61 CZ3 TRP A 3 6.130 -9.602 1.908 1.00 0.00 C ATOM 62 CH2 TRP A 3 5.082 -10.089 1.113 1.00 0.00 C ATOM 0 H TRP A 3 10.401 -6.013 0.924 1.00 0.00 H new ATOM 0 HA TRP A 3 9.092 -6.509 -1.667 1.00 0.00 H new ATOM 0 HB2 TRP A 3 8.503 -5.997 1.112 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.801 -4.666 0.215 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.434 -5.615 -2.159 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.685 -7.514 -2.280 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.638 -8.082 2.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.936 -9.799 -0.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.396 -10.116 2.820 1.00 0.00 H new ATOM 0 HH2 TRP A 3 4.541 -10.974 1.414 1.00 0.00 H new ATOM 73 N ALA A 4 8.664 -4.112 -2.543 1.00 0.00 N ATOM 74 CA ALA A 4 8.811 -2.814 -3.264 1.00 0.00 C ATOM 75 C ALA A 4 8.167 -1.679 -2.460 1.00 0.00 C ATOM 76 O ALA A 4 7.078 -1.233 -2.763 1.00 0.00 O ATOM 77 CB ALA A 4 8.077 -3.013 -4.589 1.00 0.00 C ATOM 0 H ALA A 4 7.891 -4.699 -2.858 1.00 0.00 H new ATOM 0 HA ALA A 4 9.856 -2.542 -3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.139 -2.099 -5.180 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.537 -3.834 -5.140 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.031 -3.248 -4.394 1.00 0.00 H new ATOM 83 N GLU A 5 8.831 -1.208 -1.440 1.00 0.00 N ATOM 84 CA GLU A 5 8.254 -0.100 -0.623 1.00 0.00 C ATOM 85 C GLU A 5 8.668 1.254 -1.203 1.00 0.00 C ATOM 86 O GLU A 5 7.851 2.007 -1.695 1.00 0.00 O ATOM 87 CB GLU A 5 8.847 -0.286 0.773 1.00 0.00 C ATOM 88 CG GLU A 5 8.659 -1.737 1.218 1.00 0.00 C ATOM 89 CD GLU A 5 7.180 -2.113 1.114 1.00 0.00 C ATOM 90 OE1 GLU A 5 6.427 -1.718 1.988 1.00 0.00 O ATOM 91 OE2 GLU A 5 6.826 -2.786 0.160 1.00 0.00 O ATOM 0 H GLU A 5 9.746 -1.541 -1.137 1.00 0.00 H new ATOM 0 HA GLU A 5 7.164 -0.122 -0.610 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.907 -0.031 0.766 1.00 0.00 H new ATOM 0 HB3 GLU A 5 8.361 0.388 1.479 1.00 0.00 H new ATOM 0 HG2 GLU A 5 9.259 -2.401 0.595 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.006 -1.862 2.244 1.00 0.00 H new ATOM 98 N ASP A 6 9.932 1.570 -1.146 1.00 0.00 N ATOM 99 CA ASP A 6 10.400 2.875 -1.693 1.00 0.00 C ATOM 100 C ASP A 6 11.895 2.805 -2.015 1.00 0.00 C ATOM 101 O ASP A 6 12.625 3.762 -1.844 1.00 0.00 O ATOM 102 CB ASP A 6 10.135 3.889 -0.580 1.00 0.00 C ATOM 103 CG ASP A 6 10.687 5.254 -0.992 1.00 0.00 C ATOM 104 OD1 ASP A 6 10.711 5.527 -2.181 1.00 0.00 O ATOM 105 OD2 ASP A 6 11.078 6.004 -0.112 1.00 0.00 O ATOM 0 H ASP A 6 10.662 0.981 -0.744 1.00 0.00 H new ATOM 0 HA ASP A 6 9.889 3.145 -2.617 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.065 3.961 -0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.605 3.559 0.346 1.00 0.00 H new ATOM 110 N ASN A 7 12.352 1.679 -2.486 1.00 0.00 N ATOM 111 CA ASN A 7 13.795 1.541 -2.829 1.00 0.00 C ATOM 112 C ASN A 7 14.094 2.315 -4.112 1.00 0.00 C ATOM 113 O ASN A 7 14.523 1.757 -5.102 1.00 0.00 O ATOM 114 CB ASN A 7 14.009 0.041 -3.040 1.00 0.00 C ATOM 115 CG ASN A 7 13.048 -0.464 -4.117 1.00 0.00 C ATOM 116 OD1 ASN A 7 11.896 -0.082 -4.146 1.00 0.00 O ATOM 117 ND2 ASN A 7 13.477 -1.313 -5.010 1.00 0.00 N ATOM 0 H ASN A 7 11.787 0.846 -2.649 1.00 0.00 H new ATOM 0 HA ASN A 7 14.452 1.936 -2.054 1.00 0.00 H new ATOM 0 HB2 ASN A 7 15.040 -0.152 -3.338 1.00 0.00 H new ATOM 0 HB3 ASN A 7 13.841 -0.496 -2.107 1.00 0.00 H new ATOM 0 HD21 ASN A 7 12.844 -1.656 -5.733 1.00 0.00 H new ATOM 0 HD22 ASN A 7 14.445 -1.634 -4.985 1.00 0.00 H new ATOM 124 N GLU A 8 13.857 3.599 -4.096 1.00 0.00 N ATOM 125 CA GLU A 8 14.108 4.443 -5.307 1.00 0.00 C ATOM 126 C GLU A 8 13.007 4.213 -6.344 1.00 0.00 C ATOM 127 O GLU A 8 13.198 4.430 -7.524 1.00 0.00 O ATOM 128 CB GLU A 8 15.465 3.998 -5.858 1.00 0.00 C ATOM 129 CG GLU A 8 16.275 5.227 -6.279 1.00 0.00 C ATOM 130 CD GLU A 8 15.582 5.919 -7.454 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.449 5.290 -8.491 1.00 0.00 O ATOM 132 OE2 GLU A 8 15.197 7.066 -7.297 1.00 0.00 O ATOM 0 H GLU A 8 13.496 4.107 -3.288 1.00 0.00 H new ATOM 0 HA GLU A 8 14.109 5.506 -5.065 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.009 3.433 -5.101 1.00 0.00 H new ATOM 0 HB3 GLU A 8 15.323 3.334 -6.711 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.369 5.918 -5.441 1.00 0.00 H new ATOM 0 HG3 GLU A 8 17.285 4.930 -6.563 1.00 0.00 H new ATOM 139 N VAL A 9 11.854 3.778 -5.914 1.00 0.00 N ATOM 140 CA VAL A 9 10.745 3.541 -6.879 1.00 0.00 C ATOM 141 C VAL A 9 9.814 4.753 -6.920 1.00 0.00 C ATOM 142 O VAL A 9 8.615 4.631 -6.762 1.00 0.00 O ATOM 143 CB VAL A 9 9.997 2.322 -6.347 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.517 2.600 -4.920 1.00 0.00 C ATOM 145 CG2 VAL A 9 8.796 2.046 -7.252 1.00 0.00 C ATOM 0 H VAL A 9 11.633 3.577 -4.939 1.00 0.00 H new ATOM 0 HA VAL A 9 11.115 3.381 -7.892 1.00 0.00 H new ATOM 0 HB VAL A 9 10.657 1.455 -6.338 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.983 1.729 -4.540 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.376 2.806 -4.281 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.851 3.462 -4.922 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.253 1.176 -6.881 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.135 2.913 -7.254 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.142 1.852 -8.267 1.00 0.00 H new ATOM 155 N GLN A 10 10.352 5.922 -7.130 1.00 0.00 N ATOM 156 CA GLN A 10 9.493 7.140 -7.180 1.00 0.00 C ATOM 157 C GLN A 10 8.795 7.242 -8.539 1.00 0.00 C ATOM 158 O GLN A 10 8.813 8.273 -9.178 1.00 0.00 O ATOM 159 CB GLN A 10 10.461 8.309 -6.987 1.00 0.00 C ATOM 160 CG GLN A 10 10.061 9.107 -5.746 1.00 0.00 C ATOM 161 CD GLN A 10 9.986 8.172 -4.538 1.00 0.00 C ATOM 162 OE1 GLN A 10 10.688 7.072 -4.537 1.00 0.00 O flip ATOM 163 NE2 GLN A 10 9.284 8.446 -3.585 1.00 0.00 N flip ATOM 0 H GLN A 10 11.349 6.088 -7.269 1.00 0.00 H new ATOM 0 HA GLN A 10 8.709 7.126 -6.422 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.480 7.937 -6.879 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.448 8.954 -7.866 1.00 0.00 H new ATOM 0 HG2 GLN A 10 10.786 9.899 -5.561 1.00 0.00 H new ATOM 0 HG3 GLN A 10 9.097 9.589 -5.906 1.00 0.00 H new ATOM 0 HE21 GLN A 10 8.735 9.306 -3.586 1.00 0.00 H new ATOM 0 HE22 GLN A 10 9.243 7.816 -2.784 1.00 0.00 H new ATOM 172 N ASN A 11 8.183 6.179 -8.990 1.00 0.00 N ATOM 173 CA ASN A 11 7.492 6.226 -10.308 1.00 0.00 C ATOM 174 C ASN A 11 6.657 4.950 -10.511 1.00 0.00 C ATOM 175 O ASN A 11 7.174 3.850 -10.494 1.00 0.00 O ATOM 176 CB ASN A 11 8.640 6.349 -11.331 1.00 0.00 C ATOM 177 CG ASN A 11 8.590 5.220 -12.367 1.00 0.00 C ATOM 178 OD1 ASN A 11 7.515 5.061 -13.086 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 9.539 4.477 -12.520 1.00 0.00 N flip ATOM 0 H ASN A 11 8.133 5.284 -8.503 1.00 0.00 H new ATOM 0 HA ASN A 11 6.788 7.053 -10.403 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.577 7.312 -11.837 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.597 6.325 -10.810 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.380 4.602 -11.957 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.494 3.728 -13.211 1.00 0.00 H new ATOM 186 N CYS A 12 5.373 5.093 -10.703 1.00 0.00 N ATOM 187 CA CYS A 12 4.506 3.895 -10.910 1.00 0.00 C ATOM 188 C CYS A 12 5.078 3.011 -12.025 1.00 0.00 C ATOM 189 O CYS A 12 5.355 3.471 -13.111 1.00 0.00 O ATOM 190 CB CYS A 12 3.147 4.477 -11.318 1.00 0.00 C ATOM 191 SG CYS A 12 2.137 3.200 -12.110 1.00 0.00 S ATOM 0 H CYS A 12 4.886 5.989 -10.726 1.00 0.00 H new ATOM 0 HA CYS A 12 4.436 3.266 -10.022 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.631 4.867 -10.441 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.291 5.314 -12.002 1.00 0.00 H new ATOM 197 N MET A 13 5.247 1.743 -11.765 1.00 0.00 N ATOM 198 CA MET A 13 5.794 0.835 -12.815 1.00 0.00 C ATOM 199 C MET A 13 4.803 0.717 -13.978 1.00 0.00 C ATOM 200 O MET A 13 5.184 0.494 -15.110 1.00 0.00 O ATOM 201 CB MET A 13 5.973 -0.514 -12.118 1.00 0.00 C ATOM 202 CG MET A 13 7.289 -0.512 -11.335 1.00 0.00 C ATOM 203 SD MET A 13 8.205 -2.030 -11.695 1.00 0.00 S ATOM 204 CE MET A 13 7.055 -3.183 -10.907 1.00 0.00 C ATOM 0 H MET A 13 5.031 1.297 -10.874 1.00 0.00 H new ATOM 0 HA MET A 13 6.731 1.202 -13.234 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.137 -0.701 -11.444 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.976 -1.318 -12.854 1.00 0.00 H new ATOM 0 HG2 MET A 13 7.885 0.359 -11.607 1.00 0.00 H new ATOM 0 HG3 MET A 13 7.089 -0.440 -10.266 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.569 -3.723 -10.112 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.216 -2.629 -10.486 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.686 -3.892 -11.648 1.00 0.00 H new ATOM 214 N ALA A 14 3.535 0.869 -13.710 1.00 0.00 N ATOM 215 CA ALA A 14 2.522 0.772 -14.802 1.00 0.00 C ATOM 216 C ALA A 14 2.476 2.084 -15.588 1.00 0.00 C ATOM 217 O ALA A 14 3.174 2.256 -16.567 1.00 0.00 O ATOM 218 CB ALA A 14 1.191 0.528 -14.093 1.00 0.00 C ATOM 0 H ALA A 14 3.155 1.056 -12.782 1.00 0.00 H new ATOM 0 HA ALA A 14 2.754 -0.022 -15.512 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.395 0.445 -14.833 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.249 -0.396 -13.518 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.978 1.360 -13.422 1.00 0.00 H new ATOM 224 N CYS A 15 1.670 3.017 -15.161 1.00 0.00 N ATOM 225 CA CYS A 15 1.599 4.316 -15.885 1.00 0.00 C ATOM 226 C CYS A 15 3.016 4.803 -16.168 1.00 0.00 C ATOM 227 O CYS A 15 3.309 5.333 -17.220 1.00 0.00 O ATOM 228 CB CYS A 15 0.883 5.272 -14.931 1.00 0.00 C ATOM 229 SG CYS A 15 -0.906 5.162 -15.198 1.00 0.00 S ATOM 0 H CYS A 15 1.061 2.936 -14.347 1.00 0.00 H new ATOM 0 HA CYS A 15 1.075 4.242 -16.838 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.124 5.020 -13.898 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.225 6.294 -15.098 1.00 0.00 H new ATOM 235 N GLY A 16 3.900 4.609 -15.231 1.00 0.00 N ATOM 236 CA GLY A 16 5.310 5.044 -15.440 1.00 0.00 C ATOM 237 C GLY A 16 5.456 6.525 -15.094 1.00 0.00 C ATOM 238 O GLY A 16 6.345 7.199 -15.574 1.00 0.00 O ATOM 0 H GLY A 16 3.709 4.169 -14.331 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.979 4.449 -14.818 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.602 4.873 -16.476 1.00 0.00 H new ATOM 242 N LYS A 17 4.592 7.040 -14.266 1.00 0.00 N ATOM 243 CA LYS A 17 4.692 8.481 -13.900 1.00 0.00 C ATOM 244 C LYS A 17 5.570 8.660 -12.662 1.00 0.00 C ATOM 245 O LYS A 17 5.472 7.919 -11.705 1.00 0.00 O ATOM 246 CB LYS A 17 3.262 8.931 -13.616 1.00 0.00 C ATOM 247 CG LYS A 17 2.622 8.007 -12.576 1.00 0.00 C ATOM 248 CD LYS A 17 1.374 8.680 -11.994 1.00 0.00 C ATOM 249 CE LYS A 17 0.558 9.313 -13.126 1.00 0.00 C ATOM 250 NZ LYS A 17 -0.559 10.036 -12.453 1.00 0.00 N ATOM 0 H LYS A 17 3.825 6.530 -13.828 1.00 0.00 H new ATOM 0 HA LYS A 17 5.148 9.070 -14.696 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.260 9.959 -13.252 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.678 8.917 -14.536 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.354 7.055 -13.035 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.335 7.788 -11.781 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.768 7.947 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.663 9.442 -11.270 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.169 9.996 -13.716 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.179 8.553 -13.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.354 10.140 -13.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.870 9.496 -11.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.233 10.977 -12.153 1.00 0.00 H new ATOM 264 N GLY A 18 6.422 9.645 -12.677 1.00 0.00 N ATOM 265 CA GLY A 18 7.309 9.885 -11.504 1.00 0.00 C ATOM 266 C GLY A 18 6.478 10.448 -10.351 1.00 0.00 C ATOM 267 O GLY A 18 6.059 11.588 -10.373 1.00 0.00 O ATOM 0 H GLY A 18 6.543 10.296 -13.452 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.790 8.955 -11.201 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.103 10.583 -11.770 1.00 0.00 H new ATOM 271 N PHE A 19 6.230 9.654 -9.347 1.00 0.00 N ATOM 272 CA PHE A 19 5.417 10.135 -8.193 1.00 0.00 C ATOM 273 C PHE A 19 5.803 11.566 -7.814 1.00 0.00 C ATOM 274 O PHE A 19 6.966 11.902 -7.707 1.00 0.00 O ATOM 275 CB PHE A 19 5.736 9.164 -7.056 1.00 0.00 C ATOM 276 CG PHE A 19 4.976 7.880 -7.282 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.637 7.929 -7.679 1.00 0.00 C ATOM 278 CD2 PHE A 19 5.610 6.643 -7.105 1.00 0.00 C ATOM 279 CE1 PHE A 19 2.929 6.749 -7.899 1.00 0.00 C ATOM 280 CE2 PHE A 19 4.899 5.457 -7.329 1.00 0.00 C ATOM 281 CZ PHE A 19 3.558 5.511 -7.726 1.00 0.00 C ATOM 0 H PHE A 19 6.556 8.690 -9.275 1.00 0.00 H new ATOM 0 HA PHE A 19 4.352 10.159 -8.423 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.807 8.966 -7.019 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.459 9.602 -6.097 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.150 8.883 -7.816 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.644 6.604 -6.797 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.894 6.790 -8.203 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.385 4.502 -7.195 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.009 4.597 -7.899 1.00 0.00 H new ATOM 291 N SER A 20 4.830 12.411 -7.609 1.00 0.00 N ATOM 292 CA SER A 20 5.128 13.822 -7.237 1.00 0.00 C ATOM 293 C SER A 20 4.217 14.270 -6.088 1.00 0.00 C ATOM 294 O SER A 20 3.463 13.491 -5.539 1.00 0.00 O ATOM 295 CB SER A 20 4.842 14.631 -8.504 1.00 0.00 C ATOM 296 OG SER A 20 3.746 15.508 -8.272 1.00 0.00 O ATOM 0 H SER A 20 3.838 12.184 -7.684 1.00 0.00 H new ATOM 0 HA SER A 20 6.154 13.954 -6.894 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.725 15.203 -8.789 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.615 13.960 -9.333 1.00 0.00 H new ATOM 0 HG SER A 20 3.694 16.166 -8.997 1.00 0.00 H new ATOM 302 N VAL A 21 4.287 15.520 -5.720 1.00 0.00 N ATOM 303 CA VAL A 21 3.433 16.024 -4.604 1.00 0.00 C ATOM 304 C VAL A 21 1.949 15.819 -4.926 1.00 0.00 C ATOM 305 O VAL A 21 1.103 15.864 -4.054 1.00 0.00 O ATOM 306 CB VAL A 21 3.757 17.515 -4.506 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.869 18.162 -3.442 1.00 0.00 C ATOM 308 CG2 VAL A 21 5.228 17.693 -4.118 1.00 0.00 C ATOM 0 H VAL A 21 4.900 16.216 -6.144 1.00 0.00 H new ATOM 0 HA VAL A 21 3.626 15.497 -3.670 1.00 0.00 H new ATOM 0 HB VAL A 21 3.574 17.990 -5.470 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.100 19.225 -3.372 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.822 18.036 -3.716 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.051 17.687 -2.478 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.460 18.756 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.410 17.218 -3.154 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.862 17.232 -4.875 1.00 0.00 H new ATOM 318 N THR A 22 1.624 15.605 -6.171 1.00 0.00 N ATOM 319 CA THR A 22 0.192 15.407 -6.544 1.00 0.00 C ATOM 320 C THR A 22 -0.181 13.922 -6.493 1.00 0.00 C ATOM 321 O THR A 22 -1.317 13.566 -6.246 1.00 0.00 O ATOM 322 CB THR A 22 0.069 15.940 -7.974 1.00 0.00 C ATOM 323 OG1 THR A 22 1.329 16.430 -8.413 1.00 0.00 O ATOM 324 CG2 THR A 22 -0.959 17.072 -8.008 1.00 0.00 C ATOM 0 H THR A 22 2.285 15.558 -6.946 1.00 0.00 H new ATOM 0 HA THR A 22 -0.479 15.923 -5.857 1.00 0.00 H new ATOM 0 HB THR A 22 -0.253 15.134 -8.633 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.943 15.678 -8.547 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.048 17.453 -9.026 1.00 0.00 H new ATOM 0 HG22 THR A 22 -1.926 16.695 -7.676 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.637 17.876 -7.347 1.00 0.00 H new ATOM 332 N VAL A 23 0.761 13.053 -6.730 1.00 0.00 N ATOM 333 CA VAL A 23 0.455 11.594 -6.703 1.00 0.00 C ATOM 334 C VAL A 23 1.309 10.887 -5.647 1.00 0.00 C ATOM 335 O VAL A 23 2.466 11.203 -5.455 1.00 0.00 O ATOM 336 CB VAL A 23 0.810 11.091 -8.103 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.415 9.618 -8.233 1.00 0.00 C ATOM 338 CG2 VAL A 23 0.054 11.916 -9.148 1.00 0.00 C ATOM 0 H VAL A 23 1.731 13.289 -6.941 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.586 11.397 -6.448 1.00 0.00 H new ATOM 0 HB VAL A 23 1.883 11.194 -8.264 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.668 9.260 -9.231 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.953 9.030 -7.489 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.658 9.513 -8.071 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.306 11.558 -10.146 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.019 11.813 -8.986 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.336 12.965 -9.057 1.00 0.00 H new ATOM 348 N ARG A 24 0.747 9.925 -4.969 1.00 0.00 N ATOM 349 CA ARG A 24 1.527 9.188 -3.934 1.00 0.00 C ATOM 350 C ARG A 24 2.060 7.879 -4.524 1.00 0.00 C ATOM 351 O ARG A 24 1.937 7.630 -5.705 1.00 0.00 O ATOM 352 CB ARG A 24 0.534 8.908 -2.806 1.00 0.00 C ATOM 353 CG ARG A 24 -0.273 10.176 -2.511 1.00 0.00 C ATOM 354 CD ARG A 24 -0.662 10.202 -1.031 1.00 0.00 C ATOM 355 NE ARG A 24 0.625 10.345 -0.298 1.00 0.00 N ATOM 356 CZ ARG A 24 0.895 11.454 0.335 1.00 0.00 C ATOM 357 NH1 ARG A 24 0.370 11.680 1.509 1.00 0.00 N ATOM 358 NH2 ARG A 24 1.689 12.337 -0.205 1.00 0.00 N ATOM 0 H ARG A 24 -0.218 9.617 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 24 2.387 9.755 -3.578 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.135 8.096 -3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.065 8.586 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.315 11.060 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.167 10.203 -3.133 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.334 11.032 -0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.181 9.288 -0.743 1.00 0.00 H new ATOM 0 HE ARG A 24 1.296 9.577 -0.290 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.251 10.990 1.931 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.581 12.547 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.099 12.161 -1.122 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.900 13.204 0.290 1.00 0.00 H new ATOM 372 N ARG A 25 2.653 7.043 -3.717 1.00 0.00 N ATOM 373 CA ARG A 25 3.192 5.758 -4.249 1.00 0.00 C ATOM 374 C ARG A 25 2.423 4.567 -3.666 1.00 0.00 C ATOM 375 O ARG A 25 2.094 4.534 -2.498 1.00 0.00 O ATOM 376 CB ARG A 25 4.658 5.729 -3.806 1.00 0.00 C ATOM 377 CG ARG A 25 5.190 4.294 -3.860 1.00 0.00 C ATOM 378 CD ARG A 25 5.324 3.742 -2.439 1.00 0.00 C ATOM 379 NE ARG A 25 6.241 4.687 -1.741 1.00 0.00 N ATOM 380 CZ ARG A 25 6.262 4.732 -0.438 1.00 0.00 C ATOM 381 NH1 ARG A 25 6.307 3.625 0.253 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.239 5.885 0.175 1.00 0.00 N ATOM 0 H ARG A 25 2.788 7.192 -2.717 1.00 0.00 H new ATOM 0 HA ARG A 25 3.093 5.689 -5.332 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.255 6.372 -4.452 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.749 6.122 -2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.515 3.667 -4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.157 4.273 -4.362 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.355 3.693 -1.942 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.730 2.731 -2.446 1.00 0.00 H new ATOM 0 HE ARG A 25 6.852 5.298 -2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.326 2.725 -0.226 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.323 3.660 1.272 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.205 6.749 -0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.255 5.921 1.194 1.00 0.00 H new ATOM 396 N HIS A 26 2.145 3.586 -4.481 1.00 0.00 N ATOM 397 CA HIS A 26 1.408 2.385 -3.994 1.00 0.00 C ATOM 398 C HIS A 26 1.922 1.138 -4.719 1.00 0.00 C ATOM 399 O HIS A 26 2.329 1.202 -5.863 1.00 0.00 O ATOM 400 CB HIS A 26 -0.059 2.644 -4.343 1.00 0.00 C ATOM 401 CG HIS A 26 -0.518 3.918 -3.686 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.328 3.919 -2.561 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.288 5.239 -3.984 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.555 5.203 -2.226 1.00 0.00 C ATOM 405 NE2 HIS A 26 -0.944 6.048 -3.061 1.00 0.00 N ATOM 0 H HIS A 26 2.398 3.565 -5.469 1.00 0.00 H new ATOM 0 HA HIS A 26 1.542 2.218 -2.925 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.178 2.717 -5.424 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.675 1.809 -4.010 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.687 3.097 -2.076 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.311 5.596 -4.809 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.158 5.512 -1.385 1.00 0.00 H new ATOM 413 N HIS A 27 1.914 0.005 -4.072 1.00 0.00 N ATOM 414 CA HIS A 27 2.412 -1.229 -4.745 1.00 0.00 C ATOM 415 C HIS A 27 1.390 -2.363 -4.626 1.00 0.00 C ATOM 416 O HIS A 27 0.800 -2.576 -3.585 1.00 0.00 O ATOM 417 CB HIS A 27 3.716 -1.604 -4.026 1.00 0.00 C ATOM 418 CG HIS A 27 3.599 -1.327 -2.552 1.00 0.00 C ATOM 419 ND1 HIS A 27 3.110 -2.266 -1.658 1.00 0.00 N ATOM 420 CD2 HIS A 27 3.912 -0.220 -1.801 1.00 0.00 C ATOM 421 CE1 HIS A 27 3.143 -1.713 -0.432 1.00 0.00 C ATOM 422 NE2 HIS A 27 3.623 -0.467 -0.462 1.00 0.00 N ATOM 0 H HIS A 27 1.587 -0.120 -3.114 1.00 0.00 H new ATOM 0 HA HIS A 27 2.575 -1.061 -5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.938 -2.659 -4.188 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.546 -1.036 -4.445 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.784 -3.205 -1.888 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.320 0.701 -2.190 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.820 -2.216 0.468 1.00 0.00 H new ATOM 430 N CYS A 28 1.184 -3.093 -5.689 1.00 0.00 N ATOM 431 CA CYS A 28 0.210 -4.221 -5.650 1.00 0.00 C ATOM 432 C CYS A 28 0.824 -5.409 -4.902 1.00 0.00 C ATOM 433 O CYS A 28 1.875 -5.902 -5.263 1.00 0.00 O ATOM 434 CB CYS A 28 -0.037 -4.572 -7.118 1.00 0.00 C ATOM 435 SG CYS A 28 -1.181 -5.970 -7.229 1.00 0.00 S ATOM 0 H CYS A 28 1.650 -2.956 -6.586 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.715 -3.964 -5.134 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.449 -3.710 -7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.905 -4.822 -7.605 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.821 -5.918 -8.359 1.00 0.00 H new ATOM 441 N ARG A 29 0.182 -5.862 -3.860 1.00 0.00 N ATOM 442 CA ARG A 29 0.732 -7.011 -3.082 1.00 0.00 C ATOM 443 C ARG A 29 0.395 -8.337 -3.769 1.00 0.00 C ATOM 444 O ARG A 29 0.732 -9.399 -3.287 1.00 0.00 O ATOM 445 CB ARG A 29 0.044 -6.931 -1.718 1.00 0.00 C ATOM 446 CG ARG A 29 0.472 -5.649 -1.004 1.00 0.00 C ATOM 447 CD ARG A 29 0.656 -5.934 0.489 1.00 0.00 C ATOM 448 NE ARG A 29 0.555 -4.602 1.148 1.00 0.00 N ATOM 449 CZ ARG A 29 0.134 -4.513 2.381 1.00 0.00 C ATOM 450 NH1 ARG A 29 -1.145 -4.458 2.630 1.00 0.00 N ATOM 451 NH2 ARG A 29 0.993 -4.477 3.362 1.00 0.00 N ATOM 0 H ARG A 29 -0.700 -5.486 -3.513 1.00 0.00 H new ATOM 0 HA ARG A 29 1.818 -6.965 -3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.039 -6.945 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.306 -7.800 -1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.403 -5.275 -1.431 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.279 -4.872 -1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.109 -6.617 0.858 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.621 -6.400 0.686 1.00 0.00 H new ATOM 0 HE ARG A 29 0.815 -3.759 0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.816 -4.485 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.475 -4.389 3.593 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.993 -4.518 3.166 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.665 -4.407 4.325 1.00 0.00 H new ATOM 465 N GLN A 30 -0.269 -8.284 -4.889 1.00 0.00 N ATOM 466 CA GLN A 30 -0.628 -9.543 -5.601 1.00 0.00 C ATOM 467 C GLN A 30 0.401 -9.837 -6.696 1.00 0.00 C ATOM 468 O GLN A 30 0.932 -10.927 -6.786 1.00 0.00 O ATOM 469 CB GLN A 30 -2.007 -9.266 -6.203 1.00 0.00 C ATOM 470 CG GLN A 30 -2.500 -10.497 -6.966 1.00 0.00 C ATOM 471 CD GLN A 30 -2.864 -11.610 -5.981 1.00 0.00 C ATOM 472 OE1 GLN A 30 -2.155 -11.851 -5.025 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.952 -12.304 -6.177 1.00 0.00 N ATOM 0 H GLN A 30 -0.579 -7.425 -5.343 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.640 -10.412 -4.943 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -2.713 -9.010 -5.413 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.955 -8.409 -6.874 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.369 -10.237 -7.571 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.727 -10.845 -7.651 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.548 -12.102 -6.980 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.206 -13.048 -5.527 1.00 0.00 H new ATOM 482 N CYS A 31 0.690 -8.872 -7.522 1.00 0.00 N ATOM 483 CA CYS A 31 1.691 -9.087 -8.606 1.00 0.00 C ATOM 484 C CYS A 31 3.088 -8.714 -8.105 1.00 0.00 C ATOM 485 O CYS A 31 4.075 -9.323 -8.470 1.00 0.00 O ATOM 486 CB CYS A 31 1.262 -8.148 -9.734 1.00 0.00 C ATOM 487 SG CYS A 31 0.258 -9.060 -10.933 1.00 0.00 S ATOM 0 H CYS A 31 0.276 -7.940 -7.494 1.00 0.00 H new ATOM 0 HA CYS A 31 1.731 -10.126 -8.934 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.692 -7.312 -9.328 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.140 -7.727 -10.224 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.994 -8.746 -10.779 1.00 0.00 H new ATOM 493 N GLY A 32 3.177 -7.714 -7.272 1.00 0.00 N ATOM 494 CA GLY A 32 4.506 -7.294 -6.747 1.00 0.00 C ATOM 495 C GLY A 32 5.034 -6.128 -7.583 1.00 0.00 C ATOM 496 O GLY A 32 6.179 -6.111 -7.989 1.00 0.00 O ATOM 0 H GLY A 32 2.385 -7.169 -6.932 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.420 -6.997 -5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.205 -8.129 -6.785 1.00 0.00 H new ATOM 500 N ASN A 33 4.207 -5.152 -7.850 1.00 0.00 N ATOM 501 CA ASN A 33 4.666 -3.989 -8.667 1.00 0.00 C ATOM 502 C ASN A 33 4.224 -2.673 -8.020 1.00 0.00 C ATOM 503 O ASN A 33 3.442 -2.658 -7.091 1.00 0.00 O ATOM 504 CB ASN A 33 3.988 -4.171 -10.025 1.00 0.00 C ATOM 505 CG ASN A 33 4.615 -5.358 -10.759 1.00 0.00 C ATOM 506 OD1 ASN A 33 5.678 -5.821 -10.393 1.00 0.00 O ATOM 507 ND2 ASN A 33 3.997 -5.874 -11.786 1.00 0.00 N ATOM 0 H ASN A 33 3.236 -5.109 -7.539 1.00 0.00 H new ATOM 0 HA ASN A 33 5.752 -3.949 -8.752 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.919 -4.338 -9.889 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.096 -3.265 -10.621 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.406 -6.666 -12.282 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.105 -5.485 -12.093 1.00 0.00 H new ATOM 514 N ILE A 34 4.717 -1.566 -8.508 1.00 0.00 N ATOM 515 CA ILE A 34 4.327 -0.254 -7.925 1.00 0.00 C ATOM 516 C ILE A 34 3.322 0.447 -8.840 1.00 0.00 C ATOM 517 O ILE A 34 3.517 0.539 -10.037 1.00 0.00 O ATOM 518 CB ILE A 34 5.626 0.542 -7.850 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.574 -0.128 -6.836 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.315 1.985 -7.437 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.339 0.418 -5.421 1.00 0.00 C ATOM 0 H ILE A 34 5.374 -1.516 -9.287 1.00 0.00 H new ATOM 0 HA ILE A 34 3.853 -0.356 -6.949 1.00 0.00 H new ATOM 0 HB ILE A 34 6.114 0.559 -8.825 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.418 -1.207 -6.844 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.609 0.046 -7.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.242 2.556 -7.383 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.652 2.439 -8.173 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.830 1.988 -6.461 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.020 -0.071 -4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.520 1.493 -5.411 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.310 0.220 -5.121 1.00 0.00 H new ATOM 533 N PHE A 35 2.245 0.938 -8.292 1.00 0.00 N ATOM 534 CA PHE A 35 1.233 1.628 -9.140 1.00 0.00 C ATOM 535 C PHE A 35 0.822 2.955 -8.504 1.00 0.00 C ATOM 536 O PHE A 35 0.792 3.092 -7.297 1.00 0.00 O ATOM 537 CB PHE A 35 0.050 0.664 -9.199 1.00 0.00 C ATOM 538 CG PHE A 35 0.503 -0.632 -9.826 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.243 -0.612 -11.016 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.189 -1.852 -9.219 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.669 -1.812 -11.595 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.615 -3.052 -9.800 1.00 0.00 C ATOM 543 CZ PHE A 35 1.354 -3.032 -10.988 1.00 0.00 C ATOM 0 H PHE A 35 2.022 0.892 -7.298 1.00 0.00 H new ATOM 0 HA PHE A 35 1.615 1.865 -10.133 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.338 0.482 -8.197 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.762 1.100 -9.781 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.484 0.330 -11.486 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.382 -1.868 -8.302 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.241 -1.796 -12.511 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.373 -3.994 -9.331 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.681 -3.959 -11.436 1.00 0.00 H new ATOM 553 N CYS A 36 0.507 3.938 -9.304 1.00 0.00 N ATOM 554 CA CYS A 36 0.102 5.252 -8.728 1.00 0.00 C ATOM 555 C CYS A 36 -1.370 5.212 -8.308 1.00 0.00 C ATOM 556 O CYS A 36 -2.121 4.354 -8.728 1.00 0.00 O ATOM 557 CB CYS A 36 0.326 6.274 -9.845 1.00 0.00 C ATOM 558 SG CYS A 36 -0.775 5.913 -11.235 1.00 0.00 S ATOM 0 H CYS A 36 0.512 3.889 -10.323 1.00 0.00 H new ATOM 0 HA CYS A 36 0.677 5.506 -7.837 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.138 7.281 -9.472 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.365 6.245 -10.175 1.00 0.00 H new ATOM 564 N ALA A 37 -1.786 6.131 -7.477 1.00 0.00 N ATOM 565 CA ALA A 37 -3.207 6.145 -7.021 1.00 0.00 C ATOM 566 C ALA A 37 -4.148 5.840 -8.189 1.00 0.00 C ATOM 567 O ALA A 37 -5.237 5.335 -8.007 1.00 0.00 O ATOM 568 CB ALA A 37 -3.444 7.561 -6.499 1.00 0.00 C ATOM 0 H ALA A 37 -1.202 6.874 -7.094 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.398 5.391 -6.258 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.471 7.651 -6.144 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.757 7.766 -5.678 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.273 8.278 -7.302 1.00 0.00 H new ATOM 574 N GLU A 38 -3.732 6.138 -9.388 1.00 0.00 N ATOM 575 CA GLU A 38 -4.597 5.861 -10.567 1.00 0.00 C ATOM 576 C GLU A 38 -4.528 4.375 -10.925 1.00 0.00 C ATOM 577 O GLU A 38 -5.520 3.758 -11.256 1.00 0.00 O ATOM 578 CB GLU A 38 -4.015 6.714 -11.695 1.00 0.00 C ATOM 579 CG GLU A 38 -5.150 7.422 -12.437 1.00 0.00 C ATOM 580 CD GLU A 38 -5.371 6.749 -13.793 1.00 0.00 C ATOM 581 OE1 GLU A 38 -5.376 5.529 -13.832 1.00 0.00 O ATOM 582 OE2 GLU A 38 -5.533 7.463 -14.768 1.00 0.00 O ATOM 0 H GLU A 38 -2.829 6.562 -9.602 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.645 6.097 -10.380 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.319 7.448 -11.288 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.450 6.087 -12.385 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.065 7.383 -11.846 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.906 8.475 -12.577 1.00 0.00 H new ATOM 589 N CYS A 39 -3.360 3.793 -10.852 1.00 0.00 N ATOM 590 CA CYS A 39 -3.227 2.345 -11.182 1.00 0.00 C ATOM 591 C CYS A 39 -3.495 1.502 -9.934 1.00 0.00 C ATOM 592 O CYS A 39 -4.106 0.454 -9.997 1.00 0.00 O ATOM 593 CB CYS A 39 -1.782 2.172 -11.646 1.00 0.00 C ATOM 594 SG CYS A 39 -1.656 2.613 -13.398 1.00 0.00 S ATOM 0 H CYS A 39 -2.494 4.258 -10.578 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.936 2.026 -11.945 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.120 2.802 -11.052 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.461 1.141 -11.495 1.00 0.00 H new ATOM 600 N SER A 40 -3.044 1.959 -8.800 1.00 0.00 N ATOM 601 CA SER A 40 -3.272 1.195 -7.542 1.00 0.00 C ATOM 602 C SER A 40 -4.600 1.622 -6.912 1.00 0.00 C ATOM 603 O SER A 40 -4.803 1.504 -5.719 1.00 0.00 O ATOM 604 CB SER A 40 -2.094 1.566 -6.639 1.00 0.00 C ATOM 605 OG SER A 40 -2.549 1.724 -5.301 1.00 0.00 O ATOM 0 H SER A 40 -2.526 2.831 -8.690 1.00 0.00 H new ATOM 0 HA SER A 40 -3.330 0.119 -7.705 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.330 0.790 -6.685 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.632 2.490 -6.988 1.00 0.00 H new ATOM 0 HG SER A 40 -3.312 1.130 -5.143 1.00 0.00 H new ATOM 611 N ALA A 41 -5.509 2.121 -7.705 1.00 0.00 N ATOM 612 CA ALA A 41 -6.823 2.562 -7.153 1.00 0.00 C ATOM 613 C ALA A 41 -7.782 1.372 -7.020 1.00 0.00 C ATOM 614 O ALA A 41 -8.974 1.503 -7.218 1.00 0.00 O ATOM 615 CB ALA A 41 -7.359 3.570 -8.170 1.00 0.00 C ATOM 0 H ALA A 41 -5.399 2.243 -8.712 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.723 2.994 -6.157 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.327 3.944 -7.836 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.661 4.402 -8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.472 3.084 -9.139 1.00 0.00 H new ATOM 621 N LYS A 42 -7.278 0.216 -6.678 1.00 0.00 N ATOM 622 CA LYS A 42 -8.168 -0.972 -6.528 1.00 0.00 C ATOM 623 C LYS A 42 -7.671 -1.861 -5.384 1.00 0.00 C ATOM 624 O LYS A 42 -6.485 -2.035 -5.189 1.00 0.00 O ATOM 625 CB LYS A 42 -8.079 -1.715 -7.863 1.00 0.00 C ATOM 626 CG LYS A 42 -9.013 -1.052 -8.877 1.00 0.00 C ATOM 627 CD LYS A 42 -10.178 -1.994 -9.193 1.00 0.00 C ATOM 628 CE LYS A 42 -11.490 -1.205 -9.184 1.00 0.00 C ATOM 629 NZ LYS A 42 -12.103 -1.463 -10.517 1.00 0.00 N ATOM 0 H LYS A 42 -6.289 0.043 -6.496 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.194 -0.690 -6.291 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.054 -1.700 -8.232 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.354 -2.761 -7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -9.391 -0.111 -8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.466 -0.814 -9.789 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.029 -2.460 -10.167 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.220 -2.798 -8.458 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -12.144 -1.536 -8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.310 -0.141 -9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.752 -0.686 -10.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -11.355 -1.524 -11.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.631 -2.359 -10.489 1.00 0.00 H new ATOM 643 N ASN A 43 -8.573 -2.422 -4.626 1.00 0.00 N ATOM 644 CA ASN A 43 -8.161 -3.301 -3.493 1.00 0.00 C ATOM 645 C ASN A 43 -9.081 -4.522 -3.421 1.00 0.00 C ATOM 646 O ASN A 43 -10.228 -4.465 -3.813 1.00 0.00 O ATOM 647 CB ASN A 43 -8.324 -2.435 -2.242 1.00 0.00 C ATOM 648 CG ASN A 43 -7.325 -1.275 -2.287 1.00 0.00 C ATOM 649 OD1 ASN A 43 -6.279 -1.334 -1.673 1.00 0.00 O ATOM 650 ND2 ASN A 43 -7.608 -0.216 -2.994 1.00 0.00 N ATOM 0 H ASN A 43 -9.580 -2.310 -4.742 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.142 -3.671 -3.602 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.342 -2.050 -2.184 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.159 -3.036 -1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.951 0.563 -3.031 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -8.487 -0.167 -3.510 1.00 0.00 H new ATOM 657 N ALA A 44 -8.596 -5.627 -2.924 1.00 0.00 N ATOM 658 CA ALA A 44 -9.463 -6.837 -2.839 1.00 0.00 C ATOM 659 C ALA A 44 -8.840 -7.889 -1.918 1.00 0.00 C ATOM 660 O ALA A 44 -7.648 -8.124 -1.943 1.00 0.00 O ATOM 661 CB ALA A 44 -9.550 -7.363 -4.272 1.00 0.00 C ATOM 0 H ALA A 44 -7.645 -5.745 -2.576 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.445 -6.605 -2.425 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -10.174 -8.257 -4.294 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.988 -6.599 -4.914 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.550 -7.609 -4.631 1.00 0.00 H new ATOM 667 N LEU A 45 -9.642 -8.528 -1.111 1.00 0.00 N ATOM 668 CA LEU A 45 -9.105 -9.573 -0.193 1.00 0.00 C ATOM 669 C LEU A 45 -8.981 -10.905 -0.937 1.00 0.00 C ATOM 670 O LEU A 45 -9.135 -10.970 -2.141 1.00 0.00 O ATOM 671 CB LEU A 45 -10.142 -9.694 0.925 1.00 0.00 C ATOM 672 CG LEU A 45 -11.462 -10.178 0.331 1.00 0.00 C ATOM 673 CD1 LEU A 45 -11.853 -11.506 0.979 1.00 0.00 C ATOM 674 CD2 LEU A 45 -12.548 -9.135 0.597 1.00 0.00 C ATOM 0 H LEU A 45 -10.648 -8.371 -1.047 1.00 0.00 H new ATOM 0 HA LEU A 45 -8.117 -9.317 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -9.794 -10.392 1.687 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.281 -8.730 1.415 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.352 -10.320 -0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.796 -11.854 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -11.076 -12.246 0.790 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -11.967 -11.367 2.054 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -13.493 -9.477 0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.662 -8.994 1.672 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.265 -8.189 0.135 1.00 0.00 H new ATOM 686 N THR A 46 -8.714 -11.966 -0.228 1.00 0.00 N ATOM 687 CA THR A 46 -8.590 -13.295 -0.894 1.00 0.00 C ATOM 688 C THR A 46 -9.146 -14.390 0.020 1.00 0.00 C ATOM 689 O THR A 46 -9.287 -14.189 1.210 1.00 0.00 O ATOM 690 CB THR A 46 -7.088 -13.496 -1.118 1.00 0.00 C ATOM 691 OG1 THR A 46 -6.477 -13.883 0.104 1.00 0.00 O ATOM 692 CG2 THR A 46 -6.455 -12.192 -1.613 1.00 0.00 C ATOM 0 H THR A 46 -8.576 -11.972 0.783 1.00 0.00 H new ATOM 0 HA THR A 46 -9.147 -13.341 -1.830 1.00 0.00 H new ATOM 0 HB THR A 46 -6.938 -14.274 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.502 -13.859 0.004 1.00 0.00 H new ATOM 0 HG21 THR A 46 -5.387 -12.343 -1.770 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.921 -11.895 -2.552 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.606 -11.409 -0.869 1.00 0.00 H new ATOM 700 N PRO A 47 -9.442 -15.519 -0.568 1.00 0.00 N ATOM 701 CA PRO A 47 -9.984 -16.660 0.209 1.00 0.00 C ATOM 702 C PRO A 47 -8.888 -17.255 1.094 1.00 0.00 C ATOM 703 O PRO A 47 -9.156 -17.956 2.049 1.00 0.00 O ATOM 704 CB PRO A 47 -10.425 -17.649 -0.867 1.00 0.00 C ATOM 705 CG PRO A 47 -9.589 -17.316 -2.062 1.00 0.00 C ATOM 706 CD PRO A 47 -9.296 -15.839 -1.992 1.00 0.00 C ATOM 0 HA PRO A 47 -10.800 -16.385 0.877 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -10.264 -18.679 -0.547 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -11.488 -17.546 -1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.665 -17.894 -2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -10.117 -17.562 -2.983 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -8.292 -15.613 -2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -9.991 -15.264 -2.604 1.00 0.00 H new ATOM 714 N SER A 48 -7.654 -16.971 0.784 1.00 0.00 N ATOM 715 CA SER A 48 -6.534 -17.507 1.605 1.00 0.00 C ATOM 716 C SER A 48 -6.604 -16.924 3.017 1.00 0.00 C ATOM 717 O SER A 48 -6.200 -17.545 3.980 1.00 0.00 O ATOM 718 CB SER A 48 -5.267 -17.036 0.892 1.00 0.00 C ATOM 719 OG SER A 48 -4.128 -17.499 1.603 1.00 0.00 O ATOM 0 H SER A 48 -7.373 -16.389 -0.005 1.00 0.00 H new ATOM 0 HA SER A 48 -6.566 -18.592 1.703 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.250 -17.413 -0.130 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.254 -15.948 0.830 1.00 0.00 H new ATOM 0 HG SER A 48 -3.314 -17.200 1.147 1.00 0.00 H new ATOM 725 N SER A 49 -7.116 -15.731 3.141 1.00 0.00 N ATOM 726 CA SER A 49 -7.219 -15.093 4.483 1.00 0.00 C ATOM 727 C SER A 49 -8.284 -13.993 4.458 1.00 0.00 C ATOM 728 O SER A 49 -8.348 -13.202 3.539 1.00 0.00 O ATOM 729 CB SER A 49 -5.838 -14.492 4.741 1.00 0.00 C ATOM 730 OG SER A 49 -5.176 -15.248 5.745 1.00 0.00 O ATOM 0 H SER A 49 -7.469 -15.168 2.367 1.00 0.00 H new ATOM 0 HA SER A 49 -7.507 -15.802 5.259 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.251 -14.493 3.823 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.934 -13.453 5.056 1.00 0.00 H new ATOM 0 HG SER A 49 -5.266 -16.204 5.547 1.00 0.00 H new ATOM 736 N LYS A 50 -9.118 -13.936 5.459 1.00 0.00 N ATOM 737 CA LYS A 50 -10.173 -12.882 5.484 1.00 0.00 C ATOM 738 C LYS A 50 -9.527 -11.499 5.613 1.00 0.00 C ATOM 739 O LYS A 50 -9.651 -10.838 6.625 1.00 0.00 O ATOM 740 CB LYS A 50 -11.019 -13.202 6.719 1.00 0.00 C ATOM 741 CG LYS A 50 -10.186 -12.972 7.982 1.00 0.00 C ATOM 742 CD LYS A 50 -10.682 -13.896 9.098 1.00 0.00 C ATOM 743 CE LYS A 50 -12.154 -13.601 9.389 1.00 0.00 C ATOM 744 NZ LYS A 50 -12.466 -14.370 10.627 1.00 0.00 N ATOM 0 H LYS A 50 -9.116 -14.570 6.258 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.773 -12.869 4.574 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.908 -12.572 6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.362 -14.236 6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -9.133 -13.166 7.776 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.263 -11.931 8.296 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.561 -14.938 8.802 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -10.086 -13.749 9.998 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -12.321 -12.534 9.535 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.790 -13.913 8.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.461 -14.217 10.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.305 -15.383 10.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.850 -14.047 11.401 1.00 0.00 H new ATOM 758 N LYS A 51 -8.835 -11.059 4.598 1.00 0.00 N ATOM 759 CA LYS A 51 -8.178 -9.721 4.670 1.00 0.00 C ATOM 760 C LYS A 51 -8.123 -9.069 3.284 1.00 0.00 C ATOM 761 O LYS A 51 -7.772 -9.708 2.311 1.00 0.00 O ATOM 762 CB LYS A 51 -6.765 -10.005 5.179 1.00 0.00 C ATOM 763 CG LYS A 51 -6.650 -9.577 6.643 1.00 0.00 C ATOM 764 CD LYS A 51 -6.246 -8.102 6.714 1.00 0.00 C ATOM 765 CE LYS A 51 -5.583 -7.819 8.064 1.00 0.00 C ATOM 766 NZ LYS A 51 -5.536 -6.334 8.166 1.00 0.00 N ATOM 0 H LYS A 51 -8.696 -11.566 3.724 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.722 -9.034 5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.539 -11.067 5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.035 -9.467 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.601 -9.729 7.153 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.911 -10.193 7.156 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.559 -7.863 5.902 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.123 -7.467 6.587 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.156 -8.253 8.884 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.583 -8.250 8.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -5.094 -6.062 9.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.979 -5.949 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -6.503 -5.952 8.126 1.00 0.00 H new ATOM 780 N PRO A 52 -8.466 -7.809 3.248 1.00 0.00 N ATOM 781 CA PRO A 52 -8.451 -7.046 1.977 1.00 0.00 C ATOM 782 C PRO A 52 -7.020 -6.647 1.611 1.00 0.00 C ATOM 783 O PRO A 52 -6.338 -5.984 2.368 1.00 0.00 O ATOM 784 CB PRO A 52 -9.294 -5.814 2.291 1.00 0.00 C ATOM 785 CG PRO A 52 -9.198 -5.637 3.776 1.00 0.00 C ATOM 786 CD PRO A 52 -8.902 -6.986 4.381 1.00 0.00 C ATOM 0 HA PRO A 52 -8.834 -7.615 1.130 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -8.919 -4.936 1.765 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.328 -5.955 1.978 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.412 -4.925 4.026 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.130 -5.236 4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -8.126 -6.917 5.144 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -9.785 -7.408 4.862 1.00 0.00 H new ATOM 794 N VAL A 53 -6.558 -7.043 0.455 1.00 0.00 N ATOM 795 CA VAL A 53 -5.167 -6.677 0.053 1.00 0.00 C ATOM 796 C VAL A 53 -5.185 -5.639 -1.073 1.00 0.00 C ATOM 797 O VAL A 53 -6.078 -5.612 -1.897 1.00 0.00 O ATOM 798 CB VAL A 53 -4.514 -7.987 -0.413 1.00 0.00 C ATOM 799 CG1 VAL A 53 -4.804 -9.087 0.609 1.00 0.00 C ATOM 800 CG2 VAL A 53 -5.067 -8.414 -1.781 1.00 0.00 C ATOM 0 H VAL A 53 -7.078 -7.599 -0.224 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.612 -6.227 0.877 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.439 -7.828 -0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.342 -10.019 0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.396 -8.800 1.578 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -5.881 -9.227 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.591 -9.344 -2.092 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.144 -8.565 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.859 -7.637 -2.516 1.00 0.00 H new ATOM 810 N ARG A 54 -4.199 -4.784 -1.114 1.00 0.00 N ATOM 811 CA ARG A 54 -4.148 -3.750 -2.188 1.00 0.00 C ATOM 812 C ARG A 54 -3.764 -4.410 -3.514 1.00 0.00 C ATOM 813 O ARG A 54 -2.866 -5.228 -3.570 1.00 0.00 O ATOM 814 CB ARG A 54 -3.064 -2.769 -1.739 1.00 0.00 C ATOM 815 CG ARG A 54 -3.613 -1.341 -1.765 1.00 0.00 C ATOM 816 CD ARG A 54 -2.450 -0.355 -1.912 1.00 0.00 C ATOM 817 NE ARG A 54 -2.738 0.737 -0.940 1.00 0.00 N ATOM 818 CZ ARG A 54 -3.668 1.620 -1.193 1.00 0.00 C ATOM 819 NH1 ARG A 54 -4.002 1.894 -2.426 1.00 0.00 N ATOM 820 NH2 ARG A 54 -4.261 2.238 -0.208 1.00 0.00 N ATOM 0 H ARG A 54 -3.426 -4.757 -0.449 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.105 -3.251 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.727 -3.020 -0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.196 -2.847 -2.394 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.312 -1.223 -2.593 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.166 -1.135 -0.849 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.496 -0.836 -1.693 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.387 0.030 -2.930 1.00 0.00 H new ATOM 0 HE ARG A 54 -2.206 0.796 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -3.536 1.418 -3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -4.729 2.584 -2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.998 2.031 0.756 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.987 2.928 -0.402 1.00 0.00 H new ATOM 834 N VAL A 55 -4.434 -4.074 -4.581 1.00 0.00 N ATOM 835 CA VAL A 55 -4.095 -4.702 -5.889 1.00 0.00 C ATOM 836 C VAL A 55 -4.540 -3.810 -7.049 1.00 0.00 C ATOM 837 O VAL A 55 -5.587 -3.195 -7.008 1.00 0.00 O ATOM 838 CB VAL A 55 -4.873 -6.018 -5.902 1.00 0.00 C ATOM 839 CG1 VAL A 55 -4.348 -6.936 -4.796 1.00 0.00 C ATOM 840 CG2 VAL A 55 -6.357 -5.732 -5.661 1.00 0.00 C ATOM 0 H VAL A 55 -5.196 -3.397 -4.605 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.022 -4.852 -6.005 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.745 -6.505 -6.869 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.904 -7.874 -4.807 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.290 -7.139 -4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.475 -6.450 -3.829 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.914 -6.669 -5.670 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -6.481 -5.245 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.734 -5.078 -6.448 1.00 0.00 H new ATOM 850 N CYS A 56 -3.755 -3.741 -8.090 1.00 0.00 N ATOM 851 CA CYS A 56 -4.137 -2.894 -9.255 1.00 0.00 C ATOM 852 C CYS A 56 -5.499 -3.339 -9.799 1.00 0.00 C ATOM 853 O CYS A 56 -6.147 -4.206 -9.245 1.00 0.00 O ATOM 854 CB CYS A 56 -3.040 -3.129 -10.294 1.00 0.00 C ATOM 855 SG CYS A 56 -2.808 -4.907 -10.538 1.00 0.00 S ATOM 0 H CYS A 56 -2.867 -4.234 -8.184 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.226 -1.840 -8.992 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.310 -2.654 -11.237 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.107 -2.672 -9.963 1.00 0.00 H new ATOM 861 N ASP A 57 -5.938 -2.752 -10.877 1.00 0.00 N ATOM 862 CA ASP A 57 -7.258 -3.139 -11.456 1.00 0.00 C ATOM 863 C ASP A 57 -7.210 -4.577 -11.982 1.00 0.00 C ATOM 864 O ASP A 57 -8.101 -5.367 -11.740 1.00 0.00 O ATOM 865 CB ASP A 57 -7.485 -2.155 -12.603 1.00 0.00 C ATOM 866 CG ASP A 57 -8.883 -1.546 -12.483 1.00 0.00 C ATOM 867 OD1 ASP A 57 -9.843 -2.293 -12.577 1.00 0.00 O ATOM 868 OD2 ASP A 57 -8.970 -0.343 -12.300 1.00 0.00 O ATOM 0 H ASP A 57 -5.440 -2.020 -11.384 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.060 -3.102 -10.718 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.731 -1.369 -12.576 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.380 -2.665 -13.560 1.00 0.00 H new ATOM 873 N ALA A 58 -6.180 -4.921 -12.704 1.00 0.00 N ATOM 874 CA ALA A 58 -6.077 -6.306 -13.247 1.00 0.00 C ATOM 875 C ALA A 58 -6.198 -7.332 -12.117 1.00 0.00 C ATOM 876 O ALA A 58 -7.136 -8.102 -12.063 1.00 0.00 O ATOM 877 CB ALA A 58 -4.694 -6.377 -13.893 1.00 0.00 C ATOM 0 H ALA A 58 -5.404 -4.303 -12.942 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.871 -6.529 -13.960 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -4.541 -7.369 -14.317 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.623 -5.629 -14.683 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.930 -6.183 -13.140 1.00 0.00 H new ATOM 883 N CYS A 59 -5.255 -7.350 -11.216 1.00 0.00 N ATOM 884 CA CYS A 59 -5.319 -8.329 -10.094 1.00 0.00 C ATOM 885 C CYS A 59 -6.665 -8.223 -9.379 1.00 0.00 C ATOM 886 O CYS A 59 -7.288 -9.217 -9.064 1.00 0.00 O ATOM 887 CB CYS A 59 -4.182 -7.931 -9.155 1.00 0.00 C ATOM 888 SG CYS A 59 -2.601 -8.124 -10.012 1.00 0.00 S ATOM 0 H CYS A 59 -4.445 -6.731 -11.208 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.221 -9.359 -10.438 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.308 -6.898 -8.830 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.201 -8.552 -8.259 1.00 0.00 H new ATOM 894 N PHE A 60 -7.120 -7.028 -9.120 1.00 0.00 N ATOM 895 CA PHE A 60 -8.430 -6.873 -8.427 1.00 0.00 C ATOM 896 C PHE A 60 -9.448 -7.842 -9.028 1.00 0.00 C ATOM 897 O PHE A 60 -10.170 -8.517 -8.322 1.00 0.00 O ATOM 898 CB PHE A 60 -8.854 -5.428 -8.680 1.00 0.00 C ATOM 899 CG PHE A 60 -10.238 -5.212 -8.116 1.00 0.00 C ATOM 900 CD1 PHE A 60 -10.402 -4.937 -6.753 1.00 0.00 C ATOM 901 CD2 PHE A 60 -11.358 -5.294 -8.953 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.684 -4.743 -6.228 1.00 0.00 C ATOM 903 CE2 PHE A 60 -12.641 -5.100 -8.426 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.804 -4.825 -7.064 1.00 0.00 C ATOM 0 H PHE A 60 -6.645 -6.157 -9.357 1.00 0.00 H new ATOM 0 HA PHE A 60 -8.363 -7.090 -7.361 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -8.147 -4.742 -8.214 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -8.847 -5.216 -9.749 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -9.539 -4.875 -6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -11.232 -5.507 -10.004 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.810 -4.530 -5.177 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -13.505 -5.163 -9.071 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.793 -4.676 -6.658 1.00 0.00 H new ATOM 914 N ASN A 61 -9.504 -7.919 -10.329 1.00 0.00 N ATOM 915 CA ASN A 61 -10.468 -8.850 -10.977 1.00 0.00 C ATOM 916 C ASN A 61 -9.978 -10.290 -10.819 1.00 0.00 C ATOM 917 O ASN A 61 -10.753 -11.225 -10.804 1.00 0.00 O ATOM 918 CB ASN A 61 -10.484 -8.441 -12.450 1.00 0.00 C ATOM 919 CG ASN A 61 -11.213 -7.105 -12.598 1.00 0.00 C ATOM 920 OD1 ASN A 61 -12.284 -6.920 -12.055 1.00 0.00 O ATOM 921 ND2 ASN A 61 -10.674 -6.159 -13.318 1.00 0.00 N ATOM 0 H ASN A 61 -8.924 -7.378 -10.970 1.00 0.00 H new ATOM 0 HA ASN A 61 -11.463 -8.799 -10.535 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -9.465 -8.355 -12.826 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -10.980 -9.207 -13.046 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -11.152 -5.264 -13.425 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -9.775 -6.315 -13.774 1.00 0.00 H new ATOM 928 N ASP A 62 -8.691 -10.472 -10.695 1.00 0.00 N ATOM 929 CA ASP A 62 -8.144 -11.848 -10.531 1.00 0.00 C ATOM 930 C ASP A 62 -8.543 -12.405 -9.163 1.00 0.00 C ATOM 931 O ASP A 62 -8.954 -13.543 -9.042 1.00 0.00 O ATOM 932 CB ASP A 62 -6.626 -11.686 -10.624 1.00 0.00 C ATOM 933 CG ASP A 62 -5.959 -13.061 -10.554 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.178 -13.850 -11.458 1.00 0.00 O ATOM 935 OD2 ASP A 62 -5.240 -13.300 -9.597 1.00 0.00 O ATOM 0 H ASP A 62 -7.995 -9.726 -10.700 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.523 -12.540 -11.283 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -6.360 -11.188 -11.556 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.267 -11.054 -9.811 1.00 0.00 H new ATOM 940 N LEU A 63 -8.434 -11.611 -8.133 1.00 0.00 N ATOM 941 CA LEU A 63 -8.817 -12.096 -6.776 1.00 0.00 C ATOM 942 C LEU A 63 -10.299 -12.470 -6.759 1.00 0.00 C ATOM 943 O LEU A 63 -10.690 -13.481 -6.211 1.00 0.00 O ATOM 944 CB LEU A 63 -8.556 -10.916 -5.842 1.00 0.00 C ATOM 945 CG LEU A 63 -7.052 -10.665 -5.734 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.793 -9.157 -5.705 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.523 -11.303 -4.447 1.00 0.00 C ATOM 0 H LEU A 63 -8.097 -10.649 -8.172 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.255 -12.981 -6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -9.057 -10.024 -6.219 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.971 -11.122 -4.856 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.542 -11.104 -6.591 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.721 -8.973 -5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.174 -8.705 -6.621 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -7.299 -8.717 -4.846 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.450 -11.126 -4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.029 -10.862 -3.588 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.713 -12.376 -4.468 1.00 0.00 H new ATOM 959 N GLN A 64 -11.125 -11.658 -7.357 1.00 0.00 N ATOM 960 CA GLN A 64 -12.584 -11.961 -7.380 1.00 0.00 C ATOM 961 C GLN A 64 -12.862 -13.135 -8.321 1.00 0.00 C ATOM 962 O GLN A 64 -13.973 -13.618 -8.418 1.00 0.00 O ATOM 963 CB GLN A 64 -13.242 -10.685 -7.905 1.00 0.00 C ATOM 964 CG GLN A 64 -13.717 -9.831 -6.728 1.00 0.00 C ATOM 965 CD GLN A 64 -12.521 -9.469 -5.844 1.00 0.00 C ATOM 966 OE1 GLN A 64 -11.625 -8.770 -6.271 1.00 0.00 O ATOM 967 NE2 GLN A 64 -12.471 -9.918 -4.619 1.00 0.00 N ATOM 0 H GLN A 64 -10.853 -10.797 -7.831 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.966 -12.243 -6.399 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.534 -10.122 -8.513 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -14.085 -10.937 -8.548 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -14.200 -8.925 -7.094 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -14.461 -10.376 -6.147 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -13.224 -10.505 -4.260 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.679 -9.681 -4.021 1.00 0.00 H new ATOM 976 N GLY A 65 -11.860 -13.599 -9.018 1.00 0.00 N ATOM 977 CA GLY A 65 -12.067 -14.741 -9.952 1.00 0.00 C ATOM 978 C GLY A 65 -10.903 -15.724 -9.823 1.00 0.00 C ATOM 979 O GLY A 65 -10.694 -16.489 -10.751 1.00 0.00 O ATOM 980 OXT GLY A 65 -10.240 -15.696 -8.800 1.00 0.00 O ATOM 0 H GLY A 65 -10.907 -13.236 -8.980 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -13.008 -15.243 -9.726 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -12.138 -14.378 -10.977 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.014 4.290 -12.799 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.759 -6.605 -9.958 1.00 0.00 ZN HETATM 987 C1 ITP A 68 1.155 3.605 1.608 1.00 20.00 C HETATM 988 O1 ITP A 68 1.500 4.870 2.349 1.00 20.00 O HETATM 989 C2 ITP A 68 1.559 2.264 2.200 1.00 20.00 C HETATM 990 O2 ITP A 68 2.996 2.081 2.321 1.00 20.00 O HETATM 991 C3 ITP A 68 0.929 1.222 1.311 1.00 20.00 C HETATM 992 O3 ITP A 68 1.159 -0.046 1.867 1.00 20.00 O HETATM 993 C4 ITP A 68 1.413 1.299 -0.227 1.00 20.00 C HETATM 994 O4 ITP A 68 0.248 1.388 -1.033 1.00 20.00 O HETATM 995 C5 ITP A 68 2.208 2.536 -0.538 1.00 20.00 C HETATM 996 O5 ITP A 68 3.556 2.344 0.021 1.00 20.00 O HETATM 997 C6 ITP A 68 1.594 3.805 0.108 1.00 20.00 C HETATM 998 O6 ITP A 68 0.438 4.077 -0.603 1.00 20.00 O HETATM 999 P1 ITP A 68 2.754 5.896 2.011 1.00 20.00 P HETATM 1000 OP1 ITP A 68 3.818 5.154 1.331 1.00 20.00 O HETATM 1001 OP2 ITP A 68 3.254 6.467 3.291 1.00 20.00 O HETATM 1002 OP3 ITP A 68 1.904 6.841 1.216 1.00 20.00 O HETATM 1003 P3 ITP A 68 0.115 -1.177 1.803 1.00 20.00 P HETATM 1004 O10 ITP A 68 0.423 -1.688 0.533 1.00 20.00 O HETATM 1005 O11 ITP A 68 0.471 -1.900 3.009 1.00 20.00 O HETATM 1006 O12 ITP A 68 -1.146 -0.515 1.921 1.00 20.00 O HETATM 0 HO6 ITP A 68 0.646 4.127 -1.559 1.00 20.00 H new HETATM 0 HO5 ITP A 68 3.766 1.387 0.047 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.006 2.330 -1.156 1.00 20.00 H new HETATM 0 HO2 ITP A 68 3.428 2.314 1.473 1.00 20.00 H new HETATM 0 H6 ITP A 68 2.348 4.592 0.085 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.218 2.682 -1.618 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.032 0.422 -0.413 1.00 20.00 H new HETATM 0 H3 ITP A 68 -0.142 1.422 1.271 1.00 20.00 H new HETATM 0 H2 ITP A 68 1.209 2.189 3.229 1.00 20.00 H new HETATM 0 H1 ITP A 68 0.076 3.487 1.707 1.00 20.00 H new