USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0595 (180deg=0) USER MOD Single : A 5 SER OG : rot -126:sc= 0.466 USER MOD Single : A 9 MET CE :methyl 140:sc= -0.972 (180deg=-2.29) USER MOD Single : A 10 GLN : amide:sc= -1.51! C(o=-1.5!,f=-6.5!) USER MOD Single : A 11 LYS NZ :NH3+ -151:sc= 1.17 (180deg=1.12) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 1.14 K(o=1.1,f=-4.7!) USER MOD Single : A 23 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-7!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.604 -7.063 -0.172 1.00 0.00 N ATOM 2 CA GLY A 1 -12.731 -6.452 -1.200 1.00 0.00 C ATOM 3 C GLY A 1 -11.932 -5.291 -0.653 1.00 0.00 C ATOM 4 O GLY A 1 -11.733 -5.186 0.557 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.403 -8.081 -0.106 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.423 -6.614 0.748 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.600 -6.924 -0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.050 -7.207 -1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.341 -6.109 -2.036 1.00 0.00 H new ATOM 10 N LEU A 2 -11.477 -4.419 -1.541 1.00 0.00 N ATOM 11 CA LEU A 2 -10.685 -3.264 -1.149 1.00 0.00 C ATOM 12 C LEU A 2 -11.341 -1.984 -1.658 1.00 0.00 C ATOM 13 O LEU A 2 -12.457 -2.025 -2.175 1.00 0.00 O ATOM 14 CB LEU A 2 -9.256 -3.397 -1.691 1.00 0.00 C ATOM 15 CG LEU A 2 -8.486 -4.623 -1.192 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.116 -4.700 -1.840 1.00 0.00 C ATOM 17 CD2 LEU A 2 -8.355 -4.591 0.323 1.00 0.00 C ATOM 0 H LEU A 2 -11.645 -4.491 -2.545 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.636 -3.216 -0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.298 -3.432 -2.780 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.697 -2.501 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.048 -5.514 -1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.588 -5.579 -1.470 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.229 -4.773 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.546 -3.804 -1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.805 -5.470 0.659 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.819 -3.691 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.347 -4.589 0.774 1.00 0.00 H new ATOM 29 N ILE A 3 -10.639 -0.855 -1.526 1.00 0.00 N ATOM 30 CA ILE A 3 -11.188 0.451 -1.914 1.00 0.00 C ATOM 31 C ILE A 3 -12.461 0.766 -1.117 1.00 0.00 C ATOM 32 O ILE A 3 -13.575 0.690 -1.635 1.00 0.00 O ATOM 33 CB ILE A 3 -11.493 0.523 -3.433 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.246 0.169 -4.245 1.00 0.00 C ATOM 35 CG2 ILE A 3 -11.992 1.911 -3.820 1.00 0.00 C ATOM 36 CD1 ILE A 3 -10.464 0.206 -5.741 1.00 0.00 C ATOM 0 H ILE A 3 -9.690 -0.817 -1.154 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.426 1.196 -1.685 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.277 -0.201 -3.656 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.446 0.862 -3.986 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.909 -0.828 -3.960 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.199 1.938 -4.890 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.904 2.137 -3.268 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.230 2.652 -3.580 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.537 -0.056 -6.250 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.242 -0.508 -6.013 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.771 1.208 -6.039 1.00 0.00 H new ATOM 48 N GLU A 4 -12.285 1.103 0.153 1.00 0.00 N ATOM 49 CA GLU A 4 -13.407 1.423 1.026 1.00 0.00 C ATOM 50 C GLU A 4 -13.030 2.545 1.985 1.00 0.00 C ATOM 51 O GLU A 4 -12.392 2.293 3.007 1.00 0.00 O ATOM 52 CB GLU A 4 -13.842 0.188 1.825 1.00 0.00 C ATOM 53 CG GLU A 4 -14.470 -0.908 0.977 1.00 0.00 C ATOM 54 CD GLU A 4 -14.803 -2.146 1.777 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.705 -2.082 2.636 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.155 -3.191 1.560 1.00 0.00 O ATOM 0 H GLU A 4 -11.372 1.162 0.604 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.238 1.750 0.401 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.975 -0.220 2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.555 0.495 2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.379 -0.526 0.512 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.787 -1.174 0.171 1.00 0.00 H new ATOM 63 N SER A 5 -13.410 3.778 1.643 1.00 0.00 N ATOM 64 CA SER A 5 -13.123 4.939 2.483 1.00 0.00 C ATOM 65 C SER A 5 -11.609 5.109 2.635 1.00 0.00 C ATOM 66 O SER A 5 -10.854 4.765 1.722 1.00 0.00 O ATOM 67 CB SER A 5 -13.800 4.761 3.854 1.00 0.00 C ATOM 68 OG SER A 5 -13.772 5.958 4.615 1.00 0.00 O ATOM 0 H SER A 5 -13.919 3.997 0.787 1.00 0.00 H new ATOM 0 HA SER A 5 -13.521 5.840 2.015 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.833 4.445 3.711 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.298 3.967 4.407 1.00 0.00 H new ATOM 0 HG SER A 5 -13.374 5.779 5.492 1.00 0.00 H new ATOM 74 N ILE A 6 -11.186 5.669 3.768 1.00 0.00 N ATOM 75 CA ILE A 6 -9.773 5.742 4.139 1.00 0.00 C ATOM 76 C ILE A 6 -9.017 6.817 3.346 1.00 0.00 C ATOM 77 O ILE A 6 -9.113 6.894 2.121 1.00 0.00 O ATOM 78 CB ILE A 6 -9.087 4.360 3.962 1.00 0.00 C ATOM 79 CG1 ILE A 6 -9.732 3.314 4.886 1.00 0.00 C ATOM 80 CG2 ILE A 6 -7.589 4.440 4.217 1.00 0.00 C ATOM 81 CD1 ILE A 6 -9.652 3.658 6.360 1.00 0.00 C ATOM 0 H ILE A 6 -11.814 6.085 4.455 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.735 6.027 5.190 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.232 4.052 2.926 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.779 3.195 4.608 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.248 2.352 4.722 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.144 3.454 4.084 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.137 5.140 3.514 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.411 4.783 5.236 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.129 2.871 6.944 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.607 3.747 6.657 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.162 4.604 6.541 1.00 0.00 H new ATOM 93 N ALA A 7 -8.282 7.660 4.069 1.00 0.00 N ATOM 94 CA ALA A 7 -7.410 8.659 3.460 1.00 0.00 C ATOM 95 C ALA A 7 -6.132 7.980 2.986 1.00 0.00 C ATOM 96 O ALA A 7 -5.800 6.902 3.467 1.00 0.00 O ATOM 97 CB ALA A 7 -7.095 9.760 4.466 1.00 0.00 C ATOM 0 H ALA A 7 -8.275 7.669 5.089 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.910 9.114 2.605 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.444 10.501 4.002 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.021 10.239 4.783 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.594 9.329 5.333 1.00 0.00 H new ATOM 103 N CYS A 8 -5.412 8.584 2.054 1.00 0.00 N ATOM 104 CA CYS A 8 -4.255 7.919 1.477 1.00 0.00 C ATOM 105 C CYS A 8 -2.960 8.329 2.178 1.00 0.00 C ATOM 106 O CYS A 8 -2.809 9.464 2.635 1.00 0.00 O ATOM 107 CB CYS A 8 -4.162 8.194 -0.023 1.00 0.00 C ATOM 108 SG CYS A 8 -3.580 9.865 -0.470 1.00 0.00 S ATOM 0 H CYS A 8 -5.603 9.516 1.686 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.388 6.847 1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.491 7.461 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.145 8.038 -0.467 1.00 0.00 H new ATOM 113 N MET A 9 -2.047 7.377 2.272 1.00 0.00 N ATOM 114 CA MET A 9 -0.756 7.575 2.913 1.00 0.00 C ATOM 115 C MET A 9 0.364 7.606 1.876 1.00 0.00 C ATOM 116 O MET A 9 0.148 7.302 0.697 1.00 0.00 O ATOM 117 CB MET A 9 -0.501 6.467 3.946 1.00 0.00 C ATOM 118 CG MET A 9 -0.321 5.076 3.357 1.00 0.00 C ATOM 119 SD MET A 9 0.028 3.846 4.621 1.00 0.00 S ATOM 120 CE MET A 9 -1.337 4.116 5.745 1.00 0.00 C ATOM 0 H MET A 9 -2.181 6.436 1.902 1.00 0.00 H new ATOM 0 HA MET A 9 -0.770 8.536 3.427 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.390 6.722 4.519 1.00 0.00 H new ATOM 0 HB3 MET A 9 -1.335 6.444 4.647 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.224 4.793 2.815 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.493 5.092 2.633 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.703 3.156 6.110 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.001 4.720 6.588 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.140 4.636 5.223 1.00 0.00 H new ATOM 130 N GLN A 10 1.559 7.961 2.333 1.00 0.00 N ATOM 131 CA GLN A 10 2.700 8.178 1.451 1.00 0.00 C ATOM 132 C GLN A 10 3.423 6.880 1.095 1.00 0.00 C ATOM 133 O GLN A 10 3.093 5.802 1.595 1.00 0.00 O ATOM 134 CB GLN A 10 3.680 9.157 2.101 1.00 0.00 C ATOM 135 CG GLN A 10 3.107 10.555 2.308 1.00 0.00 C ATOM 136 CD GLN A 10 2.806 11.280 1.004 1.00 0.00 C ATOM 137 OE1 GLN A 10 2.497 10.664 -0.017 1.00 0.00 O ATOM 138 NE2 GLN A 10 2.892 12.601 1.030 1.00 0.00 N ATOM 0 H GLN A 10 1.764 8.106 3.322 1.00 0.00 H new ATOM 0 HA GLN A 10 2.313 8.596 0.522 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.993 8.757 3.065 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.573 9.229 1.480 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.191 10.482 2.895 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.813 11.147 2.891 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.151 13.078 1.893 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.700 13.141 0.187 1.00 0.00 H new ATOM 147 N LYS A 11 4.416 7.011 0.221 1.00 0.00 N ATOM 148 CA LYS A 11 5.196 5.881 -0.272 1.00 0.00 C ATOM 149 C LYS A 11 5.923 5.156 0.860 1.00 0.00 C ATOM 150 O LYS A 11 6.526 5.785 1.733 1.00 0.00 O ATOM 151 CB LYS A 11 6.213 6.383 -1.301 1.00 0.00 C ATOM 152 CG LYS A 11 7.078 5.286 -1.914 1.00 0.00 C ATOM 153 CD LYS A 11 8.204 5.866 -2.770 1.00 0.00 C ATOM 154 CE LYS A 11 7.671 6.645 -3.971 1.00 0.00 C ATOM 155 NZ LYS A 11 6.955 5.767 -4.931 1.00 0.00 N ATOM 0 H LYS A 11 4.704 7.909 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 11 4.511 5.170 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.680 6.899 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.862 7.118 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.504 4.672 -1.120 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.457 4.631 -2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.822 6.523 -2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.846 5.058 -3.119 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.997 7.429 -3.625 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.499 7.138 -4.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.040 6.160 -5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.373 4.815 -4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.951 5.711 -4.667 1.00 0.00 H new ATOM 169 N GLY A 12 5.859 3.831 0.839 1.00 0.00 N ATOM 170 CA GLY A 12 6.607 3.030 1.790 1.00 0.00 C ATOM 171 C GLY A 12 5.919 2.870 3.132 1.00 0.00 C ATOM 172 O GLY A 12 6.522 2.364 4.080 1.00 0.00 O ATOM 0 H GLY A 12 5.299 3.294 0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.781 2.043 1.362 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.584 3.487 1.946 1.00 0.00 H new ATOM 176 N LEU A 13 4.671 3.298 3.227 1.00 0.00 N ATOM 177 CA LEU A 13 3.921 3.168 4.464 1.00 0.00 C ATOM 178 C LEU A 13 3.007 1.941 4.400 1.00 0.00 C ATOM 179 O LEU A 13 2.657 1.486 3.313 1.00 0.00 O ATOM 180 CB LEU A 13 3.110 4.438 4.717 1.00 0.00 C ATOM 181 CG LEU A 13 3.920 5.717 4.935 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.002 6.846 5.352 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.013 5.521 5.975 1.00 0.00 C ATOM 0 H LEU A 13 4.157 3.738 2.463 1.00 0.00 H new ATOM 0 HA LEU A 13 4.617 3.032 5.292 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.442 4.594 3.870 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.481 4.276 5.593 1.00 0.00 H new ATOM 0 HG LEU A 13 4.403 5.970 3.991 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.587 7.753 5.505 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.261 7.020 4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.496 6.580 6.280 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.566 6.452 6.101 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.563 5.234 6.926 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.694 4.737 5.644 1.00 0.00 H new ATOM 195 N PRO A 14 2.631 1.379 5.564 1.00 0.00 N ATOM 196 CA PRO A 14 1.811 0.160 5.638 1.00 0.00 C ATOM 197 C PRO A 14 0.363 0.411 5.245 1.00 0.00 C ATOM 198 O PRO A 14 -0.339 1.171 5.907 1.00 0.00 O ATOM 199 CB PRO A 14 1.883 -0.250 7.119 1.00 0.00 C ATOM 200 CG PRO A 14 2.872 0.668 7.760 1.00 0.00 C ATOM 201 CD PRO A 14 2.958 1.892 6.893 1.00 0.00 C ATOM 0 HA PRO A 14 2.176 -0.604 4.951 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.906 -0.163 7.595 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.195 -1.290 7.220 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.556 0.931 8.769 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.846 0.187 7.846 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.256 2.662 7.212 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.953 2.336 6.920 1.00 0.00 H new ATOM 209 N CYS A 15 -0.096 -0.271 4.206 1.00 0.00 N ATOM 210 CA CYS A 15 -1.427 -0.038 3.660 1.00 0.00 C ATOM 211 C CYS A 15 -2.319 -1.245 3.906 1.00 0.00 C ATOM 212 O CYS A 15 -1.829 -2.335 4.187 1.00 0.00 O ATOM 213 CB CYS A 15 -1.323 0.246 2.160 1.00 0.00 C ATOM 214 SG CYS A 15 -0.632 -1.132 1.178 1.00 0.00 S ATOM 0 H CYS A 15 0.436 -0.994 3.721 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.870 0.824 4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.315 0.487 1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.702 1.129 2.012 1.00 0.00 H new ATOM 219 N MET A 16 -3.629 -1.046 3.832 1.00 0.00 N ATOM 220 CA MET A 16 -4.567 -2.155 3.975 1.00 0.00 C ATOM 221 C MET A 16 -5.435 -2.330 2.734 1.00 0.00 C ATOM 222 O MET A 16 -5.925 -3.429 2.468 1.00 0.00 O ATOM 223 CB MET A 16 -5.439 -1.978 5.223 1.00 0.00 C ATOM 224 CG MET A 16 -4.658 -2.134 6.513 1.00 0.00 C ATOM 225 SD MET A 16 -4.091 -3.829 6.756 1.00 0.00 S ATOM 226 CE MET A 16 -2.756 -3.580 7.921 1.00 0.00 C ATOM 0 H MET A 16 -4.064 -0.137 3.675 1.00 0.00 H new ATOM 0 HA MET A 16 -3.975 -3.063 4.092 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.901 -0.991 5.201 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.247 -2.709 5.202 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.800 -1.462 6.501 1.00 0.00 H new ATOM 0 HG3 MET A 16 -5.284 -1.836 7.354 1.00 0.00 H new ATOM 0 HE1 MET A 16 -2.305 -4.541 8.168 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.003 -2.929 7.477 1.00 0.00 H new ATOM 0 HE3 MET A 16 -3.146 -3.118 8.828 1.00 0.00 H new ATOM 236 N GLU A 17 -5.636 -1.256 1.979 1.00 0.00 N ATOM 237 CA GLU A 17 -6.364 -1.336 0.718 1.00 0.00 C ATOM 238 C GLU A 17 -5.730 -0.446 -0.342 1.00 0.00 C ATOM 239 O GLU A 17 -4.807 0.311 -0.053 1.00 0.00 O ATOM 240 CB GLU A 17 -7.843 -0.968 0.885 1.00 0.00 C ATOM 241 CG GLU A 17 -8.091 0.393 1.505 1.00 0.00 C ATOM 242 CD GLU A 17 -8.134 0.336 3.017 1.00 0.00 C ATOM 243 OE1 GLU A 17 -9.164 -0.103 3.569 1.00 0.00 O ATOM 244 OE2 GLU A 17 -7.138 0.707 3.657 1.00 0.00 O ATOM 0 H GLU A 17 -5.306 -0.321 2.218 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.306 -2.374 0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.324 -1.000 -0.093 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.325 -1.727 1.502 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.306 1.081 1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.033 0.794 1.132 1.00 0.00 H new ATOM 251 N HIS A 18 -6.236 -0.541 -1.566 1.00 0.00 N ATOM 252 CA HIS A 18 -5.688 0.218 -2.690 1.00 0.00 C ATOM 253 C HIS A 18 -5.653 1.717 -2.409 1.00 0.00 C ATOM 254 O HIS A 18 -4.629 2.369 -2.610 1.00 0.00 O ATOM 255 CB HIS A 18 -6.512 -0.038 -3.953 1.00 0.00 C ATOM 256 CG HIS A 18 -6.146 -1.292 -4.685 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.066 -1.375 -5.532 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.722 -2.514 -4.695 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.989 -2.593 -6.030 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.984 -3.307 -5.540 1.00 0.00 N ATOM 0 H HIS A 18 -7.027 -1.137 -1.808 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.663 -0.123 -2.836 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.567 -0.085 -3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.394 0.810 -4.628 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.423 -0.611 -5.743 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.600 -2.812 -4.141 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.239 -2.946 -6.722 1.00 0.00 H new ATOM 269 N VAL A 19 -6.759 2.250 -1.907 1.00 0.00 N ATOM 270 CA VAL A 19 -6.898 3.691 -1.740 1.00 0.00 C ATOM 271 C VAL A 19 -6.185 4.194 -0.494 1.00 0.00 C ATOM 272 O VAL A 19 -6.073 5.401 -0.279 1.00 0.00 O ATOM 273 CB VAL A 19 -8.373 4.112 -1.687 1.00 0.00 C ATOM 274 CG1 VAL A 19 -9.062 3.783 -2.999 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.083 3.454 -0.516 1.00 0.00 C ATOM 0 H VAL A 19 -7.571 1.709 -1.609 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.429 4.145 -2.613 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.419 5.191 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.107 4.087 -2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.569 4.316 -3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.005 2.710 -3.181 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.127 3.768 -0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.032 2.370 -0.622 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.601 3.751 0.415 1.00 0.00 H new ATOM 285 N ASP A 20 -5.699 3.267 0.317 1.00 0.00 N ATOM 286 CA ASP A 20 -4.931 3.620 1.504 1.00 0.00 C ATOM 287 C ASP A 20 -3.621 4.258 1.066 1.00 0.00 C ATOM 288 O ASP A 20 -3.029 5.050 1.779 1.00 0.00 O ATOM 289 CB ASP A 20 -4.669 2.377 2.362 1.00 0.00 C ATOM 290 CG ASP A 20 -4.204 2.697 3.773 1.00 0.00 C ATOM 291 OD1 ASP A 20 -4.254 3.874 4.182 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.814 1.751 4.494 1.00 0.00 O ATOM 0 H ASP A 20 -5.822 2.264 0.176 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.495 4.328 2.111 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.582 1.784 2.415 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.916 1.760 1.872 1.00 0.00 H new ATOM 297 N CYS A 21 -3.186 3.902 -0.132 1.00 0.00 N ATOM 298 CA CYS A 21 -2.008 4.502 -0.739 1.00 0.00 C ATOM 299 C CYS A 21 -2.415 5.563 -1.755 1.00 0.00 C ATOM 300 O CYS A 21 -3.331 5.350 -2.550 1.00 0.00 O ATOM 301 CB CYS A 21 -1.171 3.420 -1.414 1.00 0.00 C ATOM 302 SG CYS A 21 -0.595 2.148 -0.262 1.00 0.00 S ATOM 0 H CYS A 21 -3.637 3.192 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.414 4.981 0.039 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.761 2.950 -2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.310 3.883 -1.896 1.00 0.00 H new ATOM 307 N CYS A 22 -1.732 6.705 -1.730 1.00 0.00 N ATOM 308 CA CYS A 22 -2.033 7.808 -2.646 1.00 0.00 C ATOM 309 C CYS A 22 -1.744 7.443 -4.098 1.00 0.00 C ATOM 310 O CYS A 22 -2.182 8.135 -5.013 1.00 0.00 O ATOM 311 CB CYS A 22 -1.237 9.057 -2.263 1.00 0.00 C ATOM 312 SG CYS A 22 -1.559 9.667 -0.574 1.00 0.00 S ATOM 0 H CYS A 22 -0.965 6.893 -1.085 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.100 8.013 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.173 8.839 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.467 9.851 -2.973 1.00 0.00 H new ATOM 317 N HIS A 23 -0.993 6.371 -4.314 1.00 0.00 N ATOM 318 CA HIS A 23 -0.696 5.925 -5.669 1.00 0.00 C ATOM 319 C HIS A 23 -1.504 4.674 -6.029 1.00 0.00 C ATOM 320 O HIS A 23 -1.279 4.055 -7.066 1.00 0.00 O ATOM 321 CB HIS A 23 0.808 5.682 -5.841 1.00 0.00 C ATOM 322 CG HIS A 23 1.650 6.864 -5.448 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.756 6.761 -4.632 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.535 8.179 -5.752 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.282 7.955 -4.450 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.562 8.832 -5.119 1.00 0.00 N ATOM 0 H HIS A 23 -0.582 5.799 -3.576 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.991 6.716 -6.358 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.101 4.820 -5.241 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.012 5.430 -6.882 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.777 8.629 -6.376 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.155 8.177 -3.854 1.00 0.00 H new ATOM 0 HE2 HIS A 23 2.740 9.836 -5.160 1.00 0.00 H new ATOM 335 N GLY A 24 -2.438 4.304 -5.153 1.00 0.00 N ATOM 336 CA GLY A 24 -3.441 3.307 -5.491 1.00 0.00 C ATOM 337 C GLY A 24 -2.987 1.856 -5.425 1.00 0.00 C ATOM 338 O GLY A 24 -3.799 0.959 -5.642 1.00 0.00 O ATOM 0 H GLY A 24 -2.517 4.681 -4.208 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.290 3.432 -4.819 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.800 3.509 -6.500 1.00 0.00 H new ATOM 342 N VAL A 25 -1.726 1.589 -5.123 1.00 0.00 N ATOM 343 CA VAL A 25 -1.253 0.210 -5.141 1.00 0.00 C ATOM 344 C VAL A 25 -0.849 -0.288 -3.756 1.00 0.00 C ATOM 345 O VAL A 25 0.155 0.147 -3.190 1.00 0.00 O ATOM 346 CB VAL A 25 -0.072 0.023 -6.104 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.297 -1.446 -6.198 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.409 0.586 -7.474 1.00 0.00 C ATOM 0 H VAL A 25 -1.026 2.286 -4.869 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.098 -0.383 -5.490 1.00 0.00 H new ATOM 0 HB VAL A 25 0.788 0.570 -5.717 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.136 -1.567 -6.884 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.579 -1.814 -5.211 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.558 -2.013 -6.567 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.439 0.445 -8.144 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.279 0.068 -7.876 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.629 1.650 -7.386 1.00 0.00 H new ATOM 358 N CYS A 26 -1.651 -1.202 -3.223 1.00 0.00 N ATOM 359 CA CYS A 26 -1.347 -1.866 -1.962 1.00 0.00 C ATOM 360 C CYS A 26 -0.914 -3.309 -2.233 1.00 0.00 C ATOM 361 O CYS A 26 -1.691 -4.099 -2.767 1.00 0.00 O ATOM 362 CB CYS A 26 -2.580 -1.850 -1.052 1.00 0.00 C ATOM 363 SG CYS A 26 -2.244 -2.268 0.689 1.00 0.00 S ATOM 0 H CYS A 26 -2.527 -1.503 -3.651 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.535 -1.336 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.033 -0.859 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.315 -2.553 -1.445 1.00 0.00 H new ATOM 368 N ASP A 27 0.321 -3.651 -1.894 1.00 0.00 N ATOM 369 CA ASP A 27 0.822 -5.012 -2.108 1.00 0.00 C ATOM 370 C ASP A 27 1.849 -5.356 -1.043 1.00 0.00 C ATOM 371 O ASP A 27 2.723 -4.532 -0.770 1.00 0.00 O ATOM 372 CB ASP A 27 1.469 -5.123 -3.490 1.00 0.00 C ATOM 373 CG ASP A 27 1.821 -6.552 -3.850 1.00 0.00 C ATOM 374 OD1 ASP A 27 2.916 -7.015 -3.475 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.003 -7.219 -4.517 1.00 0.00 O ATOM 0 H ASP A 27 0.995 -3.013 -1.472 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.015 -5.708 -2.046 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.789 -4.719 -4.240 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.371 -4.512 -3.516 1.00 0.00 H new ATOM 380 N SER A 28 1.754 -6.554 -0.438 1.00 0.00 N ATOM 381 CA SER A 28 2.682 -6.927 0.629 1.00 0.00 C ATOM 382 C SER A 28 2.589 -5.856 1.702 1.00 0.00 C ATOM 383 O SER A 28 3.560 -5.139 1.960 1.00 0.00 O ATOM 384 CB SER A 28 4.113 -7.069 0.088 1.00 0.00 C ATOM 385 OG SER A 28 4.989 -7.602 1.071 1.00 0.00 O ATOM 0 H SER A 28 1.057 -7.263 -0.668 1.00 0.00 H new ATOM 0 HA SER A 28 2.418 -7.898 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.110 -7.717 -0.788 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.479 -6.095 -0.238 1.00 0.00 H new ATOM 0 HG SER A 28 5.891 -7.682 0.697 1.00 0.00 H new ATOM 391 N LEU A 29 1.430 -5.808 2.362 1.00 0.00 N ATOM 392 CA LEU A 29 0.752 -4.554 2.685 1.00 0.00 C ATOM 393 C LEU A 29 1.697 -3.456 3.148 1.00 0.00 C ATOM 394 O LEU A 29 1.913 -3.214 4.335 1.00 0.00 O ATOM 395 CB LEU A 29 -0.293 -4.820 3.771 1.00 0.00 C ATOM 396 CG LEU A 29 -1.397 -5.813 3.399 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.378 -5.975 4.548 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.122 -5.370 2.141 1.00 0.00 C ATOM 0 H LEU A 29 0.936 -6.639 2.687 1.00 0.00 H new ATOM 0 HA LEU A 29 0.286 -4.195 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.219 -5.190 4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.758 -3.872 4.042 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.931 -6.779 3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.156 -6.685 4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.851 -6.346 5.427 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.832 -5.011 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.902 -6.092 1.897 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.572 -4.391 2.306 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.413 -5.309 1.315 1.00 0.00 H new ATOM 410 N PHE A 30 2.205 -2.784 2.126 1.00 0.00 N ATOM 411 CA PHE A 30 2.918 -1.531 2.198 1.00 0.00 C ATOM 412 C PHE A 30 2.691 -0.855 0.860 1.00 0.00 C ATOM 413 O PHE A 30 2.520 -1.550 -0.146 1.00 0.00 O ATOM 414 CB PHE A 30 4.419 -1.736 2.428 1.00 0.00 C ATOM 415 CG PHE A 30 4.802 -1.954 3.862 1.00 0.00 C ATOM 416 CD1 PHE A 30 5.082 -0.878 4.687 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.900 -3.232 4.379 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.450 -1.075 6.001 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.264 -3.435 5.693 1.00 0.00 C ATOM 420 CZ PHE A 30 5.540 -2.355 6.506 1.00 0.00 C ATOM 0 H PHE A 30 2.122 -3.125 1.168 1.00 0.00 H new ATOM 0 HA PHE A 30 2.558 -0.935 3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.750 -2.593 1.842 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.954 -0.865 2.050 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.011 0.127 4.297 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.689 -4.081 3.746 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.668 -0.228 6.634 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.333 -4.439 6.086 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.826 -2.512 7.536 1.00 0.00 H new ATOM 430 N CYS A 31 2.643 0.458 0.834 1.00 0.00 N ATOM 431 CA CYS A 31 2.467 1.168 -0.421 1.00 0.00 C ATOM 432 C CYS A 31 3.613 0.861 -1.373 1.00 0.00 C ATOM 433 O CYS A 31 4.730 1.358 -1.206 1.00 0.00 O ATOM 434 CB CYS A 31 2.352 2.666 -0.170 1.00 0.00 C ATOM 435 SG CYS A 31 0.863 3.106 0.769 1.00 0.00 S ATOM 0 H CYS A 31 2.722 1.055 1.657 1.00 0.00 H new ATOM 0 HA CYS A 31 1.542 0.829 -0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.233 3.008 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.342 3.191 -1.125 1.00 0.00 H new ATOM 440 N LEU A 32 3.311 0.018 -2.359 1.00 0.00 N ATOM 441 CA LEU A 32 4.285 -0.438 -3.337 1.00 0.00 C ATOM 442 C LEU A 32 4.843 0.746 -4.107 1.00 0.00 C ATOM 443 O LEU A 32 6.052 0.867 -4.316 1.00 0.00 O ATOM 444 CB LEU A 32 3.620 -1.420 -4.302 1.00 0.00 C ATOM 445 CG LEU A 32 4.563 -2.119 -5.277 1.00 0.00 C ATOM 446 CD1 LEU A 32 5.428 -3.140 -4.552 1.00 0.00 C ATOM 447 CD2 LEU A 32 3.770 -2.771 -6.392 1.00 0.00 C ATOM 0 H LEU A 32 2.377 -0.367 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 32 5.104 -0.939 -2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.099 -2.180 -3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.864 -0.884 -4.875 1.00 0.00 H new ATOM 0 HG LEU A 32 5.226 -1.374 -5.717 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.093 -3.626 -5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 32 6.021 -2.637 -3.788 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.790 -3.889 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.453 -3.267 -7.082 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.084 -3.505 -5.969 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.202 -2.010 -6.927 1.00 0.00 H new ATOM 459 N TYR A 33 3.940 1.617 -4.518 1.00 0.00 N ATOM 460 CA TYR A 33 4.302 2.844 -5.190 1.00 0.00 C ATOM 461 C TYR A 33 3.863 4.017 -4.335 1.00 0.00 C ATOM 462 O TYR A 33 4.711 4.849 -3.971 1.00 0.00 O ATOM 463 CB TYR A 33 3.647 2.928 -6.571 1.00 0.00 C ATOM 464 CG TYR A 33 4.015 1.787 -7.483 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.283 1.692 -8.031 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.089 0.805 -7.795 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.618 0.648 -8.869 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.412 -0.240 -8.628 1.00 0.00 C ATOM 469 CZ TYR A 33 4.678 -0.316 -9.165 1.00 0.00 C ATOM 470 OH TYR A 33 5.008 -1.362 -9.995 1.00 0.00 O ATOM 471 OXT TYR A 33 2.663 4.093 -4.013 1.00 0.00 O ATOM 0 H TYR A 33 2.936 1.491 -4.394 1.00 0.00 H new ATOM 0 HA TYR A 33 5.383 2.867 -5.331 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.564 2.950 -6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.934 3.867 -7.044 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.021 2.446 -7.799 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.095 0.861 -7.376 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.611 0.587 -9.290 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.677 -0.997 -8.860 1.00 0.00 H new ATOM 0 HH TYR A 33 4.233 -1.953 -10.100 1.00 0.00 H new TER 481 TYR A 33