USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -81:sc= 1.06 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0891 K(o=-1.4,f=-5!) USER MOD Set 1.3: A 30 CYS SG : rot 80:sc= -2.35 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.142 USER MOD Single : A 11 THR OG1 : rot 91:sc= 1.15 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.173 X(o=-0.17,f=-0.28) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 0.067 -4.453 -0.187 1.00 10.00 N ATOM 31 CA ALA A 3 -1.020 -5.039 0.597 1.00 10.00 C ATOM 32 C ALA A 3 -2.324 -4.246 0.539 1.00 10.00 C ATOM 33 O ALA A 3 -3.376 -4.843 0.402 1.00 10.00 O ATOM 34 CB ALA A 3 -0.613 -5.133 2.054 1.00 10.00 C ATOM 0 HA ALA A 3 -1.200 -6.019 0.155 1.00 10.00 H new ATOM 0 HB1 ALA A 3 -1.427 -5.570 2.632 1.00 10.00 H new ATOM 0 HB2 ALA A 3 0.274 -5.760 2.144 1.00 10.00 H new ATOM 0 HB3 ALA A 3 -0.392 -4.136 2.435 1.00 10.00 H new ATOM 40 N GLN A 4 -2.248 -2.912 0.591 1.00 10.00 N ATOM 41 CA GLN A 4 -3.388 -2.004 0.395 1.00 10.00 C ATOM 42 C GLN A 4 -4.225 -2.327 -0.864 1.00 10.00 C ATOM 43 O GLN A 4 -5.432 -2.131 -0.887 1.00 10.00 O ATOM 44 CB GLN A 4 -2.872 -0.549 0.353 1.00 10.00 C ATOM 45 CG GLN A 4 -2.400 -0.138 -1.056 1.00 10.00 C ATOM 46 CD GLN A 4 -1.589 1.139 -1.117 1.00 10.00 C ATOM 47 OE1 GLN A 4 -1.478 1.915 -0.189 1.00 10.00 O ATOM 48 NE2 GLN A 4 -0.855 1.329 -2.185 1.00 10.00 N ATOM 0 H GLN A 4 -1.373 -2.420 0.775 1.00 10.00 H new ATOM 0 HA GLN A 4 -4.064 -2.142 1.239 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -3.664 0.125 0.680 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -2.048 -0.437 1.057 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -1.803 -0.949 -1.473 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -3.275 -0.025 -1.696 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -0.931 0.690 -2.977 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -0.207 2.116 -2.225 1.00 10.00 H new ATOM 57 N PHE A 5 -3.553 -2.793 -1.920 1.00 10.00 N ATOM 58 CA PHE A 5 -4.095 -3.233 -3.193 1.00 10.00 C ATOM 59 C PHE A 5 -4.445 -4.711 -3.110 1.00 10.00 C ATOM 60 O PHE A 5 -5.542 -5.057 -3.495 1.00 10.00 O ATOM 61 CB PHE A 5 -3.015 -3.068 -4.248 1.00 10.00 C ATOM 62 CG PHE A 5 -3.563 -3.247 -5.621 1.00 10.00 C ATOM 63 CD1 PHE A 5 -3.824 -4.534 -6.134 1.00 10.00 C ATOM 64 CD2 PHE A 5 -3.800 -2.103 -6.383 1.00 10.00 C ATOM 65 CE1 PHE A 5 -4.341 -4.666 -7.428 1.00 10.00 C ATOM 66 CE2 PHE A 5 -4.274 -2.250 -7.685 1.00 10.00 C ATOM 67 CZ PHE A 5 -4.583 -3.519 -8.198 1.00 10.00 C ATOM 0 H PHE A 5 -2.537 -2.876 -1.897 1.00 10.00 H new ATOM 0 HA PHE A 5 -4.983 -2.651 -3.439 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -2.567 -2.078 -4.160 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -2.221 -3.794 -4.074 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -3.627 -5.410 -5.534 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -3.619 -1.121 -5.971 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -4.552 -5.645 -7.831 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -4.405 -1.377 -8.307 1.00 10.00 H new ATOM 0 HZ PHE A 5 -5.008 -3.613 -9.187 1.00 10.00 H new ATOM 77 N LYS A 6 -3.584 -5.588 -2.569 1.00 10.00 N ATOM 78 CA LYS A 6 -3.884 -7.020 -2.383 1.00 10.00 C ATOM 79 C LYS A 6 -5.161 -7.205 -1.575 1.00 10.00 C ATOM 80 O LYS A 6 -5.925 -8.117 -1.851 1.00 10.00 O ATOM 81 CB LYS A 6 -2.695 -7.744 -1.728 1.00 10.00 C ATOM 82 CG LYS A 6 -2.866 -9.274 -1.757 1.00 10.00 C ATOM 83 CD LYS A 6 -1.976 -9.959 -0.716 1.00 10.00 C ATOM 84 CE LYS A 6 -2.452 -11.396 -0.474 1.00 10.00 C ATOM 85 NZ LYS A 6 -1.833 -12.335 -1.437 1.00 10.00 N ATOM 0 H LYS A 6 -2.654 -5.323 -2.246 1.00 10.00 H new ATOM 0 HA LYS A 6 -4.046 -7.467 -3.364 1.00 10.00 H new ATOM 0 HB2 LYS A 6 -1.775 -7.472 -2.245 1.00 10.00 H new ATOM 0 HB3 LYS A 6 -2.591 -7.410 -0.696 1.00 10.00 H new ATOM 0 HG2 LYS A 6 -3.909 -9.528 -1.569 1.00 10.00 H new ATOM 0 HG3 LYS A 6 -2.621 -9.650 -2.750 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -0.941 -9.964 -1.059 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -2.000 -9.398 0.218 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -2.203 -11.698 0.543 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -3.537 -11.442 -0.564 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -2.174 -13.300 -1.249 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -2.091 -12.059 -2.406 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -0.799 -12.307 -1.333 1.00 10.00 H new ATOM 99 N GLU A 7 -5.442 -6.298 -0.651 1.00 10.00 N ATOM 100 CA GLU A 7 -6.668 -6.306 0.119 1.00 10.00 C ATOM 101 C GLU A 7 -7.832 -5.810 -0.706 1.00 10.00 C ATOM 102 O GLU A 7 -8.900 -6.388 -0.596 1.00 10.00 O ATOM 103 CB GLU A 7 -6.543 -5.471 1.397 1.00 10.00 C ATOM 104 CG GLU A 7 -7.507 -5.971 2.486 1.00 10.00 C ATOM 105 CD GLU A 7 -6.841 -5.845 3.860 1.00 10.00 C ATOM 106 OE1 GLU A 7 -6.782 -4.704 4.369 1.00 10.00 O ATOM 107 OE2 GLU A 7 -6.342 -6.881 4.352 1.00 10.00 O ATOM 0 H GLU A 7 -4.815 -5.529 -0.415 1.00 10.00 H new ATOM 0 HA GLU A 7 -6.854 -7.341 0.406 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -5.518 -5.517 1.766 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -6.754 -4.425 1.173 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -8.430 -5.391 2.463 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -7.779 -7.009 2.296 1.00 10.00 H new ATOM 114 N CYS A 8 -7.638 -4.813 -1.568 1.00 10.00 N ATOM 115 CA CYS A 8 -8.681 -4.352 -2.467 1.00 10.00 C ATOM 116 C CYS A 8 -8.959 -5.402 -3.512 1.00 10.00 C ATOM 117 O CYS A 8 -10.104 -5.689 -3.722 1.00 10.00 O ATOM 118 CB CYS A 8 -8.255 -3.057 -3.145 1.00 10.00 C ATOM 119 SG CYS A 8 -9.537 -1.795 -3.365 1.00 10.00 S ATOM 0 H CYS A 8 -6.756 -4.308 -1.659 1.00 10.00 H new ATOM 0 HA CYS A 8 -9.587 -4.170 -1.889 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -7.443 -2.620 -2.564 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -7.848 -3.304 -4.126 1.00 10.00 H new ATOM 124 N TYR A 9 -7.971 -6.043 -4.112 1.00 10.00 N ATOM 125 CA TYR A 9 -8.141 -7.098 -5.095 1.00 10.00 C ATOM 126 C TYR A 9 -8.865 -8.299 -4.516 1.00 10.00 C ATOM 127 O TYR A 9 -9.865 -8.731 -5.075 1.00 10.00 O ATOM 128 CB TYR A 9 -6.751 -7.516 -5.555 1.00 10.00 C ATOM 129 CG TYR A 9 -6.760 -8.301 -6.830 1.00 10.00 C ATOM 130 CD1 TYR A 9 -6.951 -9.700 -6.836 1.00 10.00 C ATOM 131 CD2 TYR A 9 -6.535 -7.603 -8.021 1.00 10.00 C ATOM 132 CE1 TYR A 9 -6.853 -10.408 -8.053 1.00 10.00 C ATOM 133 CE2 TYR A 9 -6.439 -8.314 -9.210 1.00 10.00 C ATOM 134 CZ TYR A 9 -6.581 -9.695 -9.251 1.00 10.00 C ATOM 135 OH TYR A 9 -6.488 -10.239 -10.490 1.00 10.00 O ATOM 0 H TYR A 9 -6.991 -5.835 -3.920 1.00 10.00 H new ATOM 0 HA TYR A 9 -8.746 -6.727 -5.922 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -6.137 -6.625 -5.689 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -6.281 -8.112 -4.773 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -7.170 -10.224 -5.917 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -6.437 -6.527 -8.016 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -6.983 -11.480 -8.073 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -6.249 -7.778 -10.128 1.00 10.00 H new ATOM 0 HH TYR A 9 -6.295 -9.534 -11.143 1.00 10.00 H new ATOM 145 N ASP A 10 -8.381 -8.832 -3.390 1.00 10.00 N ATOM 146 CA ASP A 10 -8.985 -9.991 -2.726 1.00 10.00 C ATOM 147 C ASP A 10 -10.421 -9.678 -2.297 1.00 10.00 C ATOM 148 O ASP A 10 -11.384 -10.374 -2.629 1.00 10.00 O ATOM 149 CB ASP A 10 -8.149 -10.374 -1.489 1.00 10.00 C ATOM 150 CG ASP A 10 -8.209 -11.856 -1.124 1.00 10.00 C ATOM 151 OD1 ASP A 10 -9.005 -12.598 -1.747 1.00 10.00 O ATOM 152 OD2 ASP A 10 -7.396 -12.243 -0.256 1.00 10.00 O ATOM 0 H ASP A 10 -7.556 -8.470 -2.912 1.00 10.00 H new ATOM 0 HA ASP A 10 -9.003 -10.824 -3.429 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -7.110 -10.098 -1.668 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -8.493 -9.788 -0.637 1.00 10.00 H new ATOM 157 N THR A 11 -10.575 -8.560 -1.588 1.00 10.00 N ATOM 158 CA THR A 11 -11.863 -8.097 -1.074 1.00 10.00 C ATOM 159 C THR A 11 -12.805 -7.723 -2.210 1.00 10.00 C ATOM 160 O THR A 11 -13.956 -8.147 -2.193 1.00 10.00 O ATOM 161 CB THR A 11 -11.694 -6.911 -0.122 1.00 10.00 C ATOM 162 OG1 THR A 11 -10.852 -7.304 0.929 1.00 10.00 O ATOM 163 CG2 THR A 11 -12.975 -6.426 0.539 1.00 10.00 C ATOM 0 H THR A 11 -9.798 -7.943 -1.352 1.00 10.00 H new ATOM 0 HA THR A 11 -12.301 -8.924 -0.515 1.00 10.00 H new ATOM 0 HB THR A 11 -11.306 -6.101 -0.740 1.00 10.00 H new ATOM 0 HG1 THR A 11 -9.922 -7.098 0.698 1.00 10.00 H new ATOM 0 HG21 THR A 11 -12.750 -5.584 1.194 1.00 10.00 H new ATOM 0 HG22 THR A 11 -13.683 -6.111 -0.227 1.00 10.00 H new ATOM 0 HG23 THR A 11 -13.411 -7.235 1.125 1.00 10.00 H new ATOM 171 N CYS A 12 -12.327 -7.000 -3.222 1.00 10.00 N ATOM 172 CA CYS A 12 -13.078 -6.686 -4.430 1.00 10.00 C ATOM 173 C CYS A 12 -13.508 -7.991 -5.067 1.00 10.00 C ATOM 174 O CYS A 12 -14.690 -8.165 -5.296 1.00 10.00 O ATOM 175 CB CYS A 12 -12.298 -5.798 -5.410 1.00 10.00 C ATOM 176 SG CYS A 12 -13.270 -5.174 -6.793 1.00 10.00 S ATOM 0 H CYS A 12 -11.385 -6.609 -3.222 1.00 10.00 H new ATOM 0 HA CYS A 12 -13.953 -6.096 -4.158 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -11.884 -4.951 -4.862 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -11.455 -6.366 -5.803 1.00 10.00 H new ATOM 0 HG CYS A 12 -13.362 -6.093 -7.708 1.00 10.00 H new ATOM 181 N HIS A 13 -12.622 -8.989 -5.206 1.00 10.00 N ATOM 182 CA HIS A 13 -12.960 -10.314 -5.731 1.00 10.00 C ATOM 183 C HIS A 13 -14.109 -10.956 -4.983 1.00 10.00 C ATOM 184 O HIS A 13 -14.888 -11.652 -5.612 1.00 10.00 O ATOM 185 CB HIS A 13 -11.767 -11.267 -5.692 1.00 10.00 C ATOM 186 CG HIS A 13 -11.773 -12.278 -6.804 1.00 10.00 C ATOM 187 ND1 HIS A 13 -11.679 -13.640 -6.632 1.00 10.00 N ATOM 188 CD2 HIS A 13 -11.769 -12.002 -8.142 1.00 10.00 C ATOM 189 CE1 HIS A 13 -11.641 -14.198 -7.861 1.00 10.00 C ATOM 190 NE2 HIS A 13 -11.709 -13.221 -8.795 1.00 10.00 N ATOM 0 H HIS A 13 -11.639 -8.894 -4.953 1.00 10.00 H new ATOM 0 HA HIS A 13 -13.258 -10.145 -6.766 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -10.846 -10.686 -5.744 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -11.761 -11.790 -4.736 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -11.805 -11.025 -8.600 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -11.568 -15.256 -8.066 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -11.715 -13.359 -9.806 1.00 10.00 H new ATOM 199 N LYS A 14 -14.210 -10.758 -3.670 1.00 10.00 N ATOM 200 CA LYS A 14 -15.355 -11.213 -2.882 1.00 10.00 C ATOM 201 C LYS A 14 -16.672 -10.612 -3.371 1.00 10.00 C ATOM 202 O LYS A 14 -17.473 -11.357 -3.915 1.00 10.00 O ATOM 203 CB LYS A 14 -15.116 -10.909 -1.410 1.00 10.00 C ATOM 204 CG LYS A 14 -16.128 -11.641 -0.528 1.00 10.00 C ATOM 205 CD LYS A 14 -16.897 -10.675 0.391 1.00 10.00 C ATOM 206 CE LYS A 14 -16.960 -11.241 1.808 1.00 10.00 C ATOM 207 NZ LYS A 14 -15.836 -10.712 2.627 1.00 10.00 N ATOM 0 H LYS A 14 -13.498 -10.276 -3.121 1.00 10.00 H new ATOM 0 HA LYS A 14 -15.448 -12.291 -3.011 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -14.105 -11.207 -1.133 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -15.190 -9.835 -1.240 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -16.834 -12.181 -1.158 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -15.610 -12.383 0.079 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -16.407 -9.702 0.401 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -17.905 -10.520 0.007 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -17.911 -10.977 2.270 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -16.913 -12.329 1.774 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -15.892 -11.105 3.588 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -14.931 -10.985 2.193 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -15.898 -9.675 2.673 1.00 10.00 H new ATOM 221 N GLU A 15 -16.887 -9.306 -3.197 1.00 10.00 N ATOM 222 CA GLU A 15 -18.068 -8.600 -3.743 1.00 10.00 C ATOM 223 C GLU A 15 -18.201 -8.728 -5.279 1.00 10.00 C ATOM 224 O GLU A 15 -19.278 -8.654 -5.856 1.00 10.00 O ATOM 225 CB GLU A 15 -18.012 -7.121 -3.329 1.00 10.00 C ATOM 226 CG GLU A 15 -19.343 -6.407 -3.621 1.00 10.00 C ATOM 227 CD GLU A 15 -19.217 -5.344 -4.729 1.00 10.00 C ATOM 228 OE1 GLU A 15 -19.088 -5.714 -5.917 1.00 10.00 O ATOM 229 OE2 GLU A 15 -19.264 -4.148 -4.363 1.00 10.00 O ATOM 0 H GLU A 15 -16.253 -8.701 -2.675 1.00 10.00 H new ATOM 0 HA GLU A 15 -18.954 -9.077 -3.323 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -17.783 -7.047 -2.266 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -17.204 -6.622 -3.864 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -20.090 -7.145 -3.914 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -19.704 -5.933 -2.708 1.00 10.00 H new ATOM 236 N CYS A 16 -17.109 -9.061 -5.955 1.00 10.00 N ATOM 237 CA CYS A 16 -17.097 -9.265 -7.381 1.00 10.00 C ATOM 238 C CYS A 16 -17.689 -10.617 -7.744 1.00 10.00 C ATOM 239 O CYS A 16 -18.682 -10.702 -8.447 1.00 10.00 O ATOM 240 CB CYS A 16 -15.692 -9.175 -7.948 1.00 10.00 C ATOM 241 SG CYS A 16 -15.711 -9.211 -9.757 1.00 10.00 S ATOM 0 H CYS A 16 -16.199 -9.197 -5.514 1.00 10.00 H new ATOM 0 HA CYS A 16 -17.705 -8.472 -7.816 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -15.217 -8.256 -7.605 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -15.092 -10.003 -7.572 1.00 10.00 H new ATOM 246 N SER A 17 -17.034 -11.712 -7.342 1.00 10.00 N ATOM 247 CA SER A 17 -17.503 -13.087 -7.538 1.00 10.00 C ATOM 248 C SER A 17 -18.871 -13.314 -6.895 1.00 10.00 C ATOM 249 O SER A 17 -19.554 -14.243 -7.311 1.00 10.00 O ATOM 250 CB SER A 17 -16.544 -14.099 -6.897 1.00 10.00 C ATOM 251 OG SER A 17 -16.138 -15.134 -7.773 1.00 10.00 O ATOM 0 H SER A 17 -16.138 -11.664 -6.858 1.00 10.00 H new ATOM 0 HA SER A 17 -17.558 -13.231 -8.617 1.00 10.00 H new ATOM 0 HB2 SER A 17 -15.660 -13.571 -6.538 1.00 10.00 H new ATOM 0 HB3 SER A 17 -17.027 -14.541 -6.026 1.00 10.00 H new ATOM 0 HG SER A 17 -15.529 -15.740 -7.303 1.00 10.00 H new ATOM 257 N ASP A 18 -19.271 -12.485 -5.918 1.00 10.00 N ATOM 258 CA ASP A 18 -20.634 -12.407 -5.360 1.00 10.00 C ATOM 259 C ASP A 18 -21.685 -12.200 -6.452 1.00 10.00 C ATOM 260 O ASP A 18 -22.734 -12.840 -6.426 1.00 10.00 O ATOM 261 CB ASP A 18 -20.736 -11.266 -4.335 1.00 10.00 C ATOM 262 CG ASP A 18 -22.177 -10.781 -4.093 1.00 10.00 C ATOM 263 OD1 ASP A 18 -22.962 -11.586 -3.550 1.00 10.00 O ATOM 264 OD2 ASP A 18 -22.470 -9.613 -4.431 1.00 10.00 O ATOM 0 H ASP A 18 -18.631 -11.825 -5.477 1.00 10.00 H new ATOM 0 HA ASP A 18 -20.831 -13.360 -4.869 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -20.310 -11.600 -3.389 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -20.132 -10.426 -4.678 1.00 10.00 H new ATOM 269 N LYS A 19 -21.369 -11.418 -7.496 1.00 10.00 N ATOM 270 CA LYS A 19 -22.234 -11.253 -8.658 1.00 10.00 C ATOM 271 C LYS A 19 -22.558 -12.558 -9.385 1.00 10.00 C ATOM 272 O LYS A 19 -23.416 -12.570 -10.267 1.00 10.00 O ATOM 273 CB LYS A 19 -21.617 -10.200 -9.599 1.00 10.00 C ATOM 274 CG LYS A 19 -22.358 -8.864 -9.523 1.00 10.00 C ATOM 275 CD LYS A 19 -23.082 -8.565 -10.842 1.00 10.00 C ATOM 276 CE LYS A 19 -24.483 -8.036 -10.556 1.00 10.00 C ATOM 277 NZ LYS A 19 -24.451 -6.583 -10.269 1.00 10.00 N ATOM 0 H LYS A 19 -20.502 -10.884 -7.551 1.00 10.00 H new ATOM 0 HA LYS A 19 -23.202 -10.902 -8.300 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -20.569 -10.050 -9.338 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -21.641 -10.571 -10.624 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -23.078 -8.889 -8.705 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -21.652 -8.064 -9.301 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -22.518 -7.832 -11.419 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -23.142 -9.469 -11.447 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -25.130 -8.228 -11.412 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -24.911 -8.569 -9.707 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -25.416 -6.246 -10.077 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -23.851 -6.406 -9.438 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -24.063 -6.075 -11.090 1.00 10.00 H new ATOM 291 N GLY A 20 -21.839 -13.623 -9.039 1.00 10.00 N ATOM 292 CA GLY A 20 -21.944 -14.967 -9.584 1.00 10.00 C ATOM 293 C GLY A 20 -21.197 -15.083 -10.906 1.00 10.00 C ATOM 294 O GLY A 20 -21.458 -15.981 -11.701 1.00 10.00 O ATOM 0 H GLY A 20 -21.118 -13.561 -8.320 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -21.540 -15.685 -8.870 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -22.993 -15.222 -9.732 1.00 10.00 H new ATOM 298 N ASN A 21 -20.289 -14.139 -11.173 1.00 10.00 N ATOM 299 CA ASN A 21 -19.462 -14.150 -12.363 1.00 10.00 C ATOM 300 C ASN A 21 -18.311 -15.157 -12.256 1.00 10.00 C ATOM 301 O ASN A 21 -18.047 -15.768 -11.221 1.00 10.00 O ATOM 302 CB ASN A 21 -18.973 -12.727 -12.655 1.00 10.00 C ATOM 303 CG ASN A 21 -19.768 -12.068 -13.762 1.00 10.00 C ATOM 304 OD1 ASN A 21 -19.998 -12.614 -14.824 1.00 10.00 O ATOM 305 ND2 ASN A 21 -20.119 -10.823 -13.578 1.00 10.00 N ATOM 0 H ASN A 21 -20.113 -13.344 -10.559 1.00 10.00 H new ATOM 0 HA ASN A 21 -20.064 -14.486 -13.207 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -19.047 -12.126 -11.749 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -17.920 -12.756 -12.934 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -20.586 -10.309 -14.325 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -19.926 -10.365 -12.687 1.00 10.00 H new ATOM 312 N GLY A 22 -17.547 -15.268 -13.341 1.00 10.00 N ATOM 313 CA GLY A 22 -16.336 -16.080 -13.346 1.00 10.00 C ATOM 314 C GLY A 22 -15.190 -15.409 -12.605 1.00 10.00 C ATOM 315 O GLY A 22 -15.031 -14.191 -12.669 1.00 10.00 O ATOM 0 H GLY A 22 -17.747 -14.805 -14.228 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -16.547 -17.046 -12.887 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -16.036 -16.275 -14.376 1.00 10.00 H new ATOM 319 N PHE A 23 -14.322 -16.225 -12.002 1.00 10.00 N ATOM 320 CA PHE A 23 -13.167 -15.791 -11.225 1.00 10.00 C ATOM 321 C PHE A 23 -12.255 -14.895 -12.028 1.00 10.00 C ATOM 322 O PHE A 23 -12.017 -13.789 -11.575 1.00 10.00 O ATOM 323 CB PHE A 23 -12.350 -16.999 -10.774 1.00 10.00 C ATOM 324 CG PHE A 23 -13.179 -18.094 -10.170 1.00 10.00 C ATOM 325 CD1 PHE A 23 -13.738 -17.923 -8.893 1.00 10.00 C ATOM 326 CD2 PHE A 23 -13.430 -19.258 -10.919 1.00 10.00 C ATOM 327 CE1 PHE A 23 -14.526 -18.945 -8.344 1.00 10.00 C ATOM 328 CE2 PHE A 23 -14.220 -20.278 -10.368 1.00 10.00 C ATOM 329 CZ PHE A 23 -14.760 -20.122 -9.079 1.00 10.00 C ATOM 0 H PHE A 23 -14.410 -17.240 -12.045 1.00 10.00 H new ATOM 0 HA PHE A 23 -13.554 -15.239 -10.368 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -11.804 -17.398 -11.629 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -11.607 -16.673 -10.046 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -13.563 -17.013 -8.339 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -13.017 -19.366 -11.911 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -14.953 -18.829 -7.359 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -14.413 -21.179 -10.931 1.00 10.00 H new ATOM 0 HZ PHE A 23 -15.359 -20.912 -8.650 1.00 10.00 H new ATOM 339 N THR A 24 -11.786 -15.376 -13.186 1.00 10.00 N ATOM 340 CA THR A 24 -10.914 -14.666 -14.129 1.00 10.00 C ATOM 341 C THR A 24 -11.467 -13.303 -14.477 1.00 10.00 C ATOM 342 O THR A 24 -10.798 -12.304 -14.280 1.00 10.00 O ATOM 343 CB THR A 24 -10.694 -15.493 -15.409 1.00 10.00 C ATOM 344 OG1 THR A 24 -9.507 -16.209 -15.217 1.00 10.00 O ATOM 345 CG2 THR A 24 -10.646 -14.684 -16.719 1.00 10.00 C ATOM 0 H THR A 24 -12.016 -16.317 -13.506 1.00 10.00 H new ATOM 0 HA THR A 24 -9.952 -14.526 -13.636 1.00 10.00 H new ATOM 0 HB THR A 24 -11.560 -16.140 -15.548 1.00 10.00 H new ATOM 0 HG1 THR A 24 -9.323 -16.756 -16.009 1.00 10.00 H new ATOM 0 HG21 THR A 24 -10.487 -15.360 -17.559 1.00 10.00 H new ATOM 0 HG22 THR A 24 -11.589 -14.153 -16.854 1.00 10.00 H new ATOM 0 HG23 THR A 24 -9.828 -13.965 -16.673 1.00 10.00 H new ATOM 353 N PHE A 25 -12.690 -13.253 -15.004 1.00 10.00 N ATOM 354 CA PHE A 25 -13.356 -12.001 -15.319 1.00 10.00 C ATOM 355 C PHE A 25 -13.388 -11.090 -14.108 1.00 10.00 C ATOM 356 O PHE A 25 -13.017 -9.933 -14.224 1.00 10.00 O ATOM 357 CB PHE A 25 -14.776 -12.315 -15.770 1.00 10.00 C ATOM 358 CG PHE A 25 -15.679 -11.101 -15.798 1.00 10.00 C ATOM 359 CD1 PHE A 25 -15.613 -10.195 -16.871 1.00 10.00 C ATOM 360 CD2 PHE A 25 -16.532 -10.839 -14.711 1.00 10.00 C ATOM 361 CE1 PHE A 25 -16.457 -9.070 -16.893 1.00 10.00 C ATOM 362 CE2 PHE A 25 -17.351 -9.699 -14.720 1.00 10.00 C ATOM 363 CZ PHE A 25 -17.340 -8.834 -15.824 1.00 10.00 C ATOM 0 H PHE A 25 -13.242 -14.082 -15.223 1.00 10.00 H new ATOM 0 HA PHE A 25 -12.811 -11.487 -16.111 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -14.744 -12.758 -16.765 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -15.205 -13.062 -15.102 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -14.915 -10.363 -17.678 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -16.557 -11.515 -13.869 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -16.427 -8.388 -17.730 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -17.990 -9.488 -13.876 1.00 10.00 H new ATOM 0 HZ PHE A 25 -18.009 -7.987 -15.853 1.00 10.00 H new ATOM 373 N CYS A 26 -13.786 -11.628 -12.957 1.00 10.00 N ATOM 374 CA CYS A 26 -13.768 -10.898 -11.725 1.00 10.00 C ATOM 375 C CYS A 26 -12.386 -10.406 -11.361 1.00 10.00 C ATOM 376 O CYS A 26 -12.280 -9.312 -10.866 1.00 10.00 O ATOM 377 CB CYS A 26 -14.355 -11.751 -10.608 1.00 10.00 C ATOM 378 SG CYS A 26 -16.017 -11.167 -10.292 1.00 10.00 S ATOM 0 H CYS A 26 -14.128 -12.585 -12.869 1.00 10.00 H new ATOM 0 HA CYS A 26 -14.385 -10.009 -11.861 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -14.367 -12.802 -10.896 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -13.745 -11.674 -9.708 1.00 10.00 H new ATOM 383 N GLU A 27 -11.345 -11.185 -11.607 1.00 10.00 N ATOM 384 CA GLU A 27 -9.944 -10.859 -11.404 1.00 10.00 C ATOM 385 C GLU A 27 -9.504 -9.742 -12.325 1.00 10.00 C ATOM 386 O GLU A 27 -9.330 -8.645 -11.834 1.00 10.00 O ATOM 387 CB GLU A 27 -9.062 -12.098 -11.630 1.00 10.00 C ATOM 388 CG GLU A 27 -8.437 -12.566 -10.325 1.00 10.00 C ATOM 389 CD GLU A 27 -7.036 -13.196 -10.477 1.00 10.00 C ATOM 390 OE1 GLU A 27 -6.327 -12.947 -11.479 1.00 10.00 O ATOM 391 OE2 GLU A 27 -6.685 -13.943 -9.541 1.00 10.00 O ATOM 0 H GLU A 27 -11.466 -12.127 -11.980 1.00 10.00 H new ATOM 0 HA GLU A 27 -9.829 -10.523 -10.374 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -9.660 -12.901 -12.060 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -8.278 -11.864 -12.350 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -8.368 -11.717 -9.645 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -9.101 -13.295 -9.859 1.00 10.00 H new ATOM 398 N MET A 28 -9.441 -9.967 -13.642 1.00 10.00 N ATOM 399 CA MET A 28 -9.070 -8.970 -14.656 1.00 10.00 C ATOM 400 C MET A 28 -9.822 -7.649 -14.486 1.00 10.00 C ATOM 401 O MET A 28 -9.347 -6.587 -14.884 1.00 10.00 O ATOM 402 CB MET A 28 -9.398 -9.533 -16.050 1.00 10.00 C ATOM 403 CG MET A 28 -8.163 -9.677 -16.925 1.00 10.00 C ATOM 404 SD MET A 28 -8.436 -10.889 -18.247 1.00 10.00 S ATOM 405 CE MET A 28 -7.551 -10.088 -19.601 1.00 10.00 C ATOM 0 H MET A 28 -9.654 -10.879 -14.046 1.00 10.00 H new ATOM 0 HA MET A 28 -8.005 -8.769 -14.539 1.00 10.00 H new ATOM 0 HB2 MET A 28 -9.878 -10.506 -15.942 1.00 10.00 H new ATOM 0 HB3 MET A 28 -10.115 -8.877 -16.544 1.00 10.00 H new ATOM 0 HG2 MET A 28 -7.907 -8.711 -17.360 1.00 10.00 H new ATOM 0 HG3 MET A 28 -7.315 -9.986 -16.314 1.00 10.00 H new ATOM 0 HE1 MET A 28 -7.620 -10.706 -20.496 1.00 10.00 H new ATOM 0 HE2 MET A 28 -7.994 -9.112 -19.798 1.00 10.00 H new ATOM 0 HE3 MET A 28 -6.504 -9.962 -19.327 1.00 10.00 H new ATOM 415 N LYS A 29 -11.040 -7.730 -13.937 1.00 10.00 N ATOM 416 CA LYS A 29 -11.835 -6.579 -13.562 1.00 10.00 C ATOM 417 C LYS A 29 -11.416 -5.976 -12.238 1.00 10.00 C ATOM 418 O LYS A 29 -11.019 -4.831 -12.293 1.00 10.00 O ATOM 419 CB LYS A 29 -13.314 -6.916 -13.543 1.00 10.00 C ATOM 420 CG LYS A 29 -14.115 -5.647 -13.857 1.00 10.00 C ATOM 421 CD LYS A 29 -14.754 -5.805 -15.243 1.00 10.00 C ATOM 422 CE LYS A 29 -14.917 -4.443 -15.911 1.00 10.00 C ATOM 423 NZ LYS A 29 -15.005 -4.593 -17.383 1.00 10.00 N ATOM 0 H LYS A 29 -11.500 -8.619 -13.742 1.00 10.00 H new ATOM 0 HA LYS A 29 -11.653 -5.825 -14.328 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -13.534 -7.692 -14.276 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -13.599 -7.310 -12.567 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -14.884 -5.488 -13.101 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -13.464 -4.773 -13.838 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -14.134 -6.451 -15.865 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -15.726 -6.290 -15.150 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -15.815 -3.952 -15.535 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -14.073 -3.803 -15.655 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -15.116 -3.656 -17.821 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -14.137 -5.041 -17.739 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -15.825 -5.187 -17.623 1.00 10.00 H new ATOM 437 N CYS A 30 -11.501 -6.695 -11.117 1.00 10.00 N ATOM 438 CA CYS A 30 -11.020 -6.304 -9.785 1.00 10.00 C ATOM 439 C CYS A 30 -9.589 -5.749 -9.799 1.00 10.00 C ATOM 440 O CYS A 30 -9.235 -4.920 -8.966 1.00 10.00 O ATOM 441 CB CYS A 30 -11.029 -7.520 -8.855 1.00 10.00 C ATOM 442 SG CYS A 30 -12.651 -8.040 -8.285 1.00 10.00 S ATOM 0 H CYS A 30 -11.932 -7.620 -11.111 1.00 10.00 H new ATOM 0 HA CYS A 30 -11.693 -5.519 -9.439 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -10.559 -8.356 -9.373 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -10.411 -7.296 -7.985 1.00 10.00 H new ATOM 0 HG CYS A 30 -13.235 -8.735 -9.215 1.00 10.00 H new ATOM 447 N ASP A 31 -8.794 -6.193 -10.773 1.00 10.00 N ATOM 448 CA ASP A 31 -7.456 -5.713 -11.072 1.00 10.00 C ATOM 449 C ASP A 31 -7.497 -4.249 -11.457 1.00 10.00 C ATOM 450 O ASP A 31 -6.970 -3.393 -10.767 1.00 10.00 O ATOM 451 CB ASP A 31 -6.825 -6.534 -12.223 1.00 10.00 C ATOM 452 CG ASP A 31 -5.298 -6.607 -12.142 1.00 10.00 C ATOM 453 OD1 ASP A 31 -4.718 -6.114 -11.149 1.00 10.00 O ATOM 454 OD2 ASP A 31 -4.724 -7.182 -13.091 1.00 10.00 O ATOM 0 H ASP A 31 -9.088 -6.937 -11.405 1.00 10.00 H new ATOM 0 HA ASP A 31 -6.845 -5.833 -10.177 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -7.232 -7.545 -12.206 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -7.111 -6.091 -13.177 1.00 10.00 H new ATOM 459 N THR A 32 -8.175 -3.944 -12.562 1.00 10.00 N ATOM 460 CA THR A 32 -8.350 -2.572 -13.026 1.00 10.00 C ATOM 461 C THR A 32 -9.317 -1.776 -12.143 1.00 10.00 C ATOM 462 O THR A 32 -9.246 -0.556 -12.155 1.00 10.00 O ATOM 463 CB THR A 32 -8.792 -2.585 -14.502 1.00 10.00 C ATOM 464 OG1 THR A 32 -7.654 -2.543 -15.325 1.00 10.00 O ATOM 465 CG2 THR A 32 -9.606 -1.377 -14.957 1.00 10.00 C ATOM 0 H THR A 32 -8.618 -4.642 -13.160 1.00 10.00 H new ATOM 0 HA THR A 32 -7.393 -2.057 -12.950 1.00 10.00 H new ATOM 0 HB THR A 32 -9.403 -3.484 -14.582 1.00 10.00 H new ATOM 0 HG1 THR A 32 -7.930 -2.553 -16.265 1.00 10.00 H new ATOM 0 HG21 THR A 32 -9.864 -1.488 -16.010 1.00 10.00 H new ATOM 0 HG22 THR A 32 -10.518 -1.309 -14.365 1.00 10.00 H new ATOM 0 HG23 THR A 32 -9.017 -0.470 -14.822 1.00 10.00 H new ATOM 473 N ASP A 33 -10.218 -2.430 -11.409 1.00 10.00 N ATOM 474 CA ASP A 33 -11.202 -1.835 -10.508 1.00 10.00 C ATOM 475 C ASP A 33 -10.495 -0.954 -9.482 1.00 10.00 C ATOM 476 O ASP A 33 -10.533 0.279 -9.556 1.00 10.00 O ATOM 477 CB ASP A 33 -12.002 -2.935 -9.796 1.00 10.00 C ATOM 478 CG ASP A 33 -12.931 -2.341 -8.740 1.00 10.00 C ATOM 479 OD1 ASP A 33 -14.071 -1.999 -9.124 1.00 10.00 O ATOM 480 OD2 ASP A 33 -12.475 -2.210 -7.585 1.00 10.00 O ATOM 0 H ASP A 33 -10.283 -3.448 -11.430 1.00 10.00 H new ATOM 0 HA ASP A 33 -11.892 -1.223 -11.090 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -12.587 -3.495 -10.526 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -11.317 -3.642 -9.327 1.00 10.00 H new ATOM 485 N CYS A 34 -9.770 -1.600 -8.565 1.00 10.00 N ATOM 486 CA CYS A 34 -9.010 -0.924 -7.531 1.00 10.00 C ATOM 487 C CYS A 34 -7.670 -0.439 -8.086 1.00 10.00 C ATOM 488 O CYS A 34 -6.624 -0.594 -7.465 1.00 10.00 O ATOM 489 CB CYS A 34 -8.818 -1.830 -6.311 1.00 10.00 C ATOM 490 SG CYS A 34 -10.258 -2.103 -5.246 1.00 10.00 S ATOM 0 H CYS A 34 -9.699 -2.617 -8.526 1.00 10.00 H new ATOM 0 HA CYS A 34 -9.573 -0.051 -7.202 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -8.470 -2.801 -6.663 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -8.021 -1.408 -5.699 1.00 10.00 H new