USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ -162:sc= -0.0381 (180deg=-0.512) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 128:sc= -0.163 (180deg=-1.03) USER MOD Single : A 20 ASN : amide:sc= -0.0306 X(o=-0.031,f=-0.34) USER MOD Single : A 22 TYR OH : rot 165:sc= -0.183 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -3.44! C(o=-3.4!,f=-3.2!) USER MOD Single : A 32 LYS NZ :NH3+ 133:sc= 0.0189 (180deg=-0.137) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.801 2.802 4.500 1.00 0.00 N ATOM 13 CA CYS A 2 -7.814 2.343 3.527 1.00 0.00 C ATOM 14 C CYS A 2 -6.550 1.850 4.216 1.00 0.00 C ATOM 15 O CYS A 2 -6.327 2.122 5.397 1.00 0.00 O ATOM 16 CB CYS A 2 -7.451 3.476 2.572 1.00 0.00 C ATOM 17 SG CYS A 2 -7.012 4.950 3.530 1.00 0.00 S ATOM 0 HA CYS A 2 -8.257 1.517 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.616 3.179 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.291 3.694 1.912 1.00 0.00 H new ATOM 22 N ALA A 3 -5.722 1.124 3.472 1.00 0.00 N ATOM 23 CA ALA A 3 -4.482 0.605 4.022 1.00 0.00 C ATOM 24 C ALA A 3 -3.466 1.730 4.211 1.00 0.00 C ATOM 25 O ALA A 3 -3.303 2.584 3.340 1.00 0.00 O ATOM 26 CB ALA A 3 -3.904 -0.469 3.098 1.00 0.00 C ATOM 0 H ALA A 3 -5.888 0.885 2.494 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.696 0.161 4.994 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.975 -0.851 3.521 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.619 -1.285 2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.706 -0.037 2.117 1.00 0.00 H new ATOM 32 N LYS A 4 -2.785 1.720 5.350 1.00 0.00 N ATOM 33 CA LYS A 4 -1.785 2.741 5.648 1.00 0.00 C ATOM 34 C LYS A 4 -0.390 2.252 5.265 1.00 0.00 C ATOM 35 O LYS A 4 -0.207 1.085 4.930 1.00 0.00 O ATOM 36 CB LYS A 4 -1.805 3.076 7.141 1.00 0.00 C ATOM 37 CG LYS A 4 -3.162 3.672 7.511 1.00 0.00 C ATOM 38 CD LYS A 4 -3.176 4.022 9.001 1.00 0.00 C ATOM 39 CE LYS A 4 -4.555 4.567 9.382 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.818 5.826 8.627 1.00 0.00 N ATOM 0 H LYS A 4 -2.905 1.019 6.081 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.025 3.632 5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.618 2.177 7.729 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.009 3.782 7.377 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.354 4.564 6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.957 2.961 7.286 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.945 3.138 9.596 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.407 4.763 9.219 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.324 3.828 9.158 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.599 4.757 10.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.586 6.353 9.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.957 6.409 8.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.094 5.595 7.651 1.00 0.00 H new ATOM 54 N GLU A 5 0.592 3.143 5.317 1.00 0.00 N ATOM 55 CA GLU A 5 1.960 2.768 4.971 1.00 0.00 C ATOM 56 C GLU A 5 2.390 1.506 5.716 1.00 0.00 C ATOM 57 O GLU A 5 2.266 1.412 6.939 1.00 0.00 O ATOM 58 CB GLU A 5 2.908 3.918 5.304 1.00 0.00 C ATOM 59 CG GLU A 5 4.350 3.506 4.991 1.00 0.00 C ATOM 60 CD GLU A 5 5.271 4.715 5.110 1.00 0.00 C ATOM 61 OE1 GLU A 5 4.786 5.769 5.491 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.443 4.572 4.813 1.00 0.00 O ATOM 0 H GLU A 5 0.472 4.118 5.591 1.00 0.00 H new ATOM 0 HA GLU A 5 1.999 2.560 3.902 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.639 4.803 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.816 4.184 6.357 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.672 2.724 5.678 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.409 3.090 3.985 1.00 0.00 H new ATOM 69 N GLY A 6 2.903 0.538 4.959 1.00 0.00 N ATOM 70 CA GLY A 6 3.363 -0.725 5.527 1.00 0.00 C ATOM 71 C GLY A 6 2.192 -1.669 5.768 1.00 0.00 C ATOM 72 O GLY A 6 2.369 -2.773 6.287 1.00 0.00 O ATOM 0 H GLY A 6 3.010 0.606 3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.080 -1.193 4.852 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.884 -0.538 6.466 1.00 0.00 H new ATOM 76 N GLU A 7 0.992 -1.233 5.397 1.00 0.00 N ATOM 77 CA GLU A 7 -0.196 -2.058 5.591 1.00 0.00 C ATOM 78 C GLU A 7 -0.462 -2.902 4.353 1.00 0.00 C ATOM 79 O GLU A 7 -0.113 -2.512 3.239 1.00 0.00 O ATOM 80 CB GLU A 7 -1.414 -1.180 5.897 1.00 0.00 C ATOM 81 CG GLU A 7 -2.573 -2.054 6.394 1.00 0.00 C ATOM 82 CD GLU A 7 -3.684 -1.174 6.953 1.00 0.00 C ATOM 83 OE1 GLU A 7 -3.420 -0.011 7.213 1.00 0.00 O ATOM 84 OE2 GLU A 7 -4.788 -1.671 7.109 1.00 0.00 O ATOM 0 H GLU A 7 0.817 -0.325 4.966 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.019 -2.720 6.438 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.157 -0.437 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.715 -0.635 5.002 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.957 -2.664 5.576 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.219 -2.740 7.163 1.00 0.00 H new ATOM 91 N VAL A 8 -1.067 -4.064 4.555 1.00 0.00 N ATOM 92 CA VAL A 8 -1.358 -4.959 3.444 1.00 0.00 C ATOM 93 C VAL A 8 -2.229 -4.269 2.400 1.00 0.00 C ATOM 94 O VAL A 8 -3.209 -3.604 2.738 1.00 0.00 O ATOM 95 CB VAL A 8 -2.069 -6.215 3.952 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.549 -7.046 2.761 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.098 -7.046 4.791 1.00 0.00 C ATOM 0 H VAL A 8 -1.364 -4.407 5.469 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.412 -5.238 2.980 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.924 -5.926 4.563 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.056 -7.941 3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.240 -6.455 2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.693 -7.335 2.151 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.604 -7.941 5.153 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.244 -7.335 4.179 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.753 -6.456 5.640 1.00 0.00 H new ATOM 107 N CYS A 9 -1.872 -4.433 1.127 1.00 0.00 N ATOM 108 CA CYS A 9 -2.644 -3.818 0.050 1.00 0.00 C ATOM 109 C CYS A 9 -2.712 -4.751 -1.156 1.00 0.00 C ATOM 110 O CYS A 9 -1.896 -5.661 -1.294 1.00 0.00 O ATOM 111 CB CYS A 9 -2.001 -2.490 -0.371 1.00 0.00 C ATOM 112 SG CYS A 9 -0.412 -2.808 -1.181 1.00 0.00 S ATOM 0 H CYS A 9 -1.066 -4.978 0.820 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.654 -3.632 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.664 -1.953 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.854 -1.854 0.502 1.00 0.00 H new ATOM 117 N SER A 10 -3.692 -4.518 -2.025 1.00 0.00 N ATOM 118 CA SER A 10 -3.861 -5.345 -3.218 1.00 0.00 C ATOM 119 C SER A 10 -4.374 -6.729 -2.846 1.00 0.00 C ATOM 120 O SER A 10 -5.257 -7.275 -3.507 1.00 0.00 O ATOM 121 CB SER A 10 -2.529 -5.479 -3.945 1.00 0.00 C ATOM 122 OG SER A 10 -2.745 -5.388 -5.347 1.00 0.00 O ATOM 0 H SER A 10 -4.377 -3.769 -1.927 1.00 0.00 H new ATOM 0 HA SER A 10 -4.590 -4.863 -3.870 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.844 -4.696 -3.620 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.062 -6.433 -3.699 1.00 0.00 H new ATOM 0 HG SER A 10 -1.889 -5.472 -5.816 1.00 0.00 H new ATOM 128 N TRP A 11 -3.819 -7.286 -1.776 1.00 0.00 N ATOM 129 CA TRP A 11 -4.228 -8.606 -1.313 1.00 0.00 C ATOM 130 C TRP A 11 -5.733 -8.635 -1.071 1.00 0.00 C ATOM 131 O TRP A 11 -6.303 -9.681 -0.765 1.00 0.00 O ATOM 132 CB TRP A 11 -3.494 -8.965 -0.018 1.00 0.00 C ATOM 133 CG TRP A 11 -3.790 -10.385 0.344 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.066 -11.458 -0.052 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.874 -10.905 1.165 1.00 0.00 C ATOM 136 NE1 TRP A 11 -3.637 -12.602 0.477 1.00 0.00 N ATOM 137 CE2 TRP A 11 -4.755 -12.314 1.234 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.940 -10.296 1.850 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -5.661 -13.088 1.957 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.854 -11.073 2.578 1.00 0.00 C ATOM 141 CH2 TRP A 11 -6.715 -12.467 2.632 1.00 0.00 C ATOM 0 H TRP A 11 -3.089 -6.847 -1.216 1.00 0.00 H new ATOM 0 HA TRP A 11 -3.974 -9.336 -2.082 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -2.420 -8.827 -0.145 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -3.807 -8.300 0.787 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.187 -11.426 -0.678 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -3.276 -13.544 0.326 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.056 -9.223 1.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.549 -14.161 1.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.669 -10.594 3.100 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -7.421 -13.060 3.194 1.00 0.00 H new ATOM 152 N GLY A 12 -6.371 -7.475 -1.205 1.00 0.00 N ATOM 153 CA GLY A 12 -7.812 -7.380 -0.994 1.00 0.00 C ATOM 154 C GLY A 12 -8.190 -6.020 -0.412 1.00 0.00 C ATOM 155 O GLY A 12 -9.358 -5.767 -0.116 1.00 0.00 O ATOM 0 H GLY A 12 -5.918 -6.596 -1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.333 -7.533 -1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.138 -8.172 -0.319 1.00 0.00 H new ATOM 159 N LYS A 13 -7.193 -5.153 -0.254 1.00 0.00 N ATOM 160 CA LYS A 13 -7.426 -3.819 0.290 1.00 0.00 C ATOM 161 C LYS A 13 -6.715 -2.758 -0.551 1.00 0.00 C ATOM 162 O LYS A 13 -5.678 -3.025 -1.159 1.00 0.00 O ATOM 163 CB LYS A 13 -6.918 -3.753 1.732 1.00 0.00 C ATOM 164 CG LYS A 13 -7.743 -4.695 2.610 1.00 0.00 C ATOM 165 CD LYS A 13 -7.232 -4.629 4.050 1.00 0.00 C ATOM 166 CE LYS A 13 -8.058 -5.570 4.929 1.00 0.00 C ATOM 167 NZ LYS A 13 -7.554 -5.508 6.331 1.00 0.00 N ATOM 0 H LYS A 13 -6.221 -5.349 -0.494 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.498 -3.621 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.865 -4.032 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.991 -2.732 2.108 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.796 -4.415 2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.672 -5.716 2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.180 -4.910 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.302 -3.608 4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.110 -5.286 4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.991 -6.590 4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.115 -6.147 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.556 -5.798 6.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.640 -4.535 6.688 1.00 0.00 H new ATOM 181 N LYS A 14 -7.279 -1.554 -0.577 1.00 0.00 N ATOM 182 CA LYS A 14 -6.693 -0.456 -1.337 1.00 0.00 C ATOM 183 C LYS A 14 -5.868 0.434 -0.425 1.00 0.00 C ATOM 184 O LYS A 14 -6.256 0.718 0.709 1.00 0.00 O ATOM 185 CB LYS A 14 -7.800 0.372 -1.994 1.00 0.00 C ATOM 186 CG LYS A 14 -8.636 -0.526 -2.916 1.00 0.00 C ATOM 187 CD LYS A 14 -9.764 0.288 -3.563 1.00 0.00 C ATOM 188 CE LYS A 14 -9.245 1.002 -4.816 1.00 0.00 C ATOM 189 NZ LYS A 14 -8.859 -0.015 -5.834 1.00 0.00 N ATOM 0 H LYS A 14 -8.138 -1.315 -0.082 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.045 -0.873 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.436 0.819 -1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.365 1.192 -2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.001 -0.959 -3.688 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.056 -1.355 -2.346 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.593 -0.369 -3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.150 1.019 -2.852 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.013 1.663 -5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.388 1.626 -4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.324 0.205 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.827 -0.003 -5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.156 -0.958 -5.512 1.00 0.00 H new ATOM 203 N CYS A 15 -4.724 0.866 -0.925 1.00 0.00 N ATOM 204 CA CYS A 15 -3.839 1.720 -0.153 1.00 0.00 C ATOM 205 C CYS A 15 -4.411 3.131 -0.062 1.00 0.00 C ATOM 206 O CYS A 15 -5.089 3.597 -0.977 1.00 0.00 O ATOM 207 CB CYS A 15 -2.465 1.762 -0.814 1.00 0.00 C ATOM 208 SG CYS A 15 -1.229 2.305 0.390 1.00 0.00 S ATOM 0 H CYS A 15 -4.386 0.640 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.746 1.314 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.205 0.776 -1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.481 2.442 -1.666 1.00 0.00 H new ATOM 213 N CYS A 16 -4.145 3.799 1.053 1.00 0.00 N ATOM 214 CA CYS A 16 -4.640 5.152 1.271 1.00 0.00 C ATOM 215 C CYS A 16 -4.123 6.095 0.190 1.00 0.00 C ATOM 216 O CYS A 16 -4.864 6.943 -0.312 1.00 0.00 O ATOM 217 CB CYS A 16 -4.185 5.639 2.653 1.00 0.00 C ATOM 218 SG CYS A 16 -5.051 4.707 3.944 1.00 0.00 S ATOM 0 H CYS A 16 -3.588 3.425 1.822 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.729 5.144 1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.108 5.510 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.390 6.704 2.760 1.00 0.00 H new ATOM 223 N ASP A 17 -2.859 5.936 -0.172 1.00 0.00 N ATOM 224 CA ASP A 17 -2.255 6.773 -1.207 1.00 0.00 C ATOM 225 C ASP A 17 -1.663 5.911 -2.317 1.00 0.00 C ATOM 226 O ASP A 17 -0.508 5.510 -2.251 1.00 0.00 O ATOM 227 CB ASP A 17 -1.162 7.650 -0.593 1.00 0.00 C ATOM 228 CG ASP A 17 -1.787 8.800 0.193 1.00 0.00 C ATOM 229 OD1 ASP A 17 -2.987 8.992 0.078 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.054 9.475 0.898 1.00 0.00 O ATOM 0 H ASP A 17 -2.231 5.240 0.231 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.030 7.408 -1.636 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.532 7.051 0.064 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.518 8.045 -1.379 1.00 0.00 H new ATOM 235 N LEU A 18 -2.458 5.637 -3.339 1.00 0.00 N ATOM 236 CA LEU A 18 -1.993 4.821 -4.455 1.00 0.00 C ATOM 237 C LEU A 18 -1.160 5.653 -5.424 1.00 0.00 C ATOM 238 O LEU A 18 -0.595 5.127 -6.383 1.00 0.00 O ATOM 239 CB LEU A 18 -3.198 4.217 -5.184 1.00 0.00 C ATOM 240 CG LEU A 18 -3.844 3.131 -4.312 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.292 2.920 -4.756 1.00 0.00 C ATOM 242 CD2 LEU A 18 -3.094 1.802 -4.483 1.00 0.00 C ATOM 0 H LEU A 18 -3.421 5.963 -3.421 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.364 4.021 -4.065 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.926 4.996 -5.409 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.882 3.791 -6.136 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.803 3.449 -3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.753 2.149 -4.138 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.846 3.852 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.311 2.608 -5.800 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.560 1.038 -3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.135 1.493 -5.527 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.054 1.930 -4.183 1.00 0.00 H new ATOM 254 N ASP A 19 -1.094 6.953 -5.171 1.00 0.00 N ATOM 255 CA ASP A 19 -0.329 7.845 -6.030 1.00 0.00 C ATOM 256 C ASP A 19 1.061 8.101 -5.454 1.00 0.00 C ATOM 257 O ASP A 19 1.899 8.727 -6.100 1.00 0.00 O ATOM 258 CB ASP A 19 -1.070 9.170 -6.179 1.00 0.00 C ATOM 259 CG ASP A 19 -2.346 8.957 -6.984 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.441 7.938 -7.649 1.00 0.00 O ATOM 261 OD2 ASP A 19 -3.211 9.813 -6.919 1.00 0.00 O ATOM 0 H ASP A 19 -1.557 7.410 -4.385 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.216 7.370 -7.005 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.312 9.575 -5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.432 9.900 -6.677 1.00 0.00 H new ATOM 266 N ASN A 20 1.296 7.619 -4.234 1.00 0.00 N ATOM 267 CA ASN A 20 2.589 7.809 -3.586 1.00 0.00 C ATOM 268 C ASN A 20 3.120 6.484 -3.045 1.00 0.00 C ATOM 269 O ASN A 20 4.261 6.402 -2.592 1.00 0.00 O ATOM 270 CB ASN A 20 2.462 8.834 -2.451 1.00 0.00 C ATOM 271 CG ASN A 20 1.966 10.156 -3.000 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.459 10.640 -4.018 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.003 10.769 -2.374 1.00 0.00 N ATOM 0 H ASN A 20 0.614 7.100 -3.681 1.00 0.00 H new ATOM 0 HA ASN A 20 3.296 8.185 -4.325 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.773 8.465 -1.692 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.428 8.972 -1.965 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.651 11.659 -2.727 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.601 10.359 -1.531 1.00 0.00 H new ATOM 280 N PHE A 21 2.279 5.449 -3.084 1.00 0.00 N ATOM 281 CA PHE A 21 2.663 4.130 -2.588 1.00 0.00 C ATOM 282 C PHE A 21 2.363 3.056 -3.626 1.00 0.00 C ATOM 283 O PHE A 21 1.576 3.274 -4.549 1.00 0.00 O ATOM 284 CB PHE A 21 1.917 3.810 -1.288 1.00 0.00 C ATOM 285 CG PHE A 21 2.306 4.803 -0.217 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.894 6.133 -0.318 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.055 4.389 0.891 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.231 7.054 0.680 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.392 5.310 1.888 1.00 0.00 C ATOM 290 CZ PHE A 21 2.981 6.643 1.783 1.00 0.00 C ATOM 0 H PHE A 21 1.330 5.500 -3.454 1.00 0.00 H new ATOM 0 HA PHE A 21 3.735 4.142 -2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.841 3.846 -1.457 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.154 2.797 -0.962 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.313 6.452 -1.170 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.372 3.360 0.976 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.911 8.082 0.597 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.971 4.991 2.742 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.243 7.353 2.554 1.00 0.00 H new ATOM 300 N TYR A 22 2.998 1.901 -3.475 1.00 0.00 N ATOM 301 CA TYR A 22 2.795 0.804 -4.412 1.00 0.00 C ATOM 302 C TYR A 22 2.639 -0.504 -3.662 1.00 0.00 C ATOM 303 O TYR A 22 3.034 -0.612 -2.498 1.00 0.00 O ATOM 304 CB TYR A 22 3.990 0.681 -5.351 1.00 0.00 C ATOM 305 CG TYR A 22 5.178 0.183 -4.607 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.388 -1.188 -4.459 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.110 1.093 -4.128 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.524 -1.644 -3.827 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.250 0.639 -3.482 1.00 0.00 C ATOM 310 CZ TYR A 22 7.465 -0.739 -3.333 1.00 0.00 C ATOM 311 OH TYR A 22 8.595 -1.206 -2.697 1.00 0.00 O ATOM 0 H TYR A 22 3.653 1.700 -2.719 1.00 0.00 H new ATOM 0 HA TYR A 22 1.893 1.014 -4.986 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.751 -0.000 -6.168 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.212 1.650 -5.798 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.661 -1.891 -4.839 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.948 2.153 -4.258 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.687 -2.706 -3.713 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.970 1.344 -3.095 1.00 0.00 H new ATOM 0 HH TYR A 22 9.252 -0.482 -2.623 1.00 0.00 H new ATOM 321 N CYS A 23 2.071 -1.499 -4.336 1.00 0.00 N ATOM 322 CA CYS A 23 1.881 -2.801 -3.728 1.00 0.00 C ATOM 323 C CYS A 23 2.936 -3.793 -4.250 1.00 0.00 C ATOM 324 O CYS A 23 2.869 -4.209 -5.405 1.00 0.00 O ATOM 325 CB CYS A 23 0.484 -3.326 -4.024 1.00 0.00 C ATOM 326 SG CYS A 23 -0.730 -2.324 -3.122 1.00 0.00 S ATOM 0 H CYS A 23 1.738 -1.425 -5.297 1.00 0.00 H new ATOM 0 HA CYS A 23 1.996 -2.698 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.285 -3.283 -5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.404 -4.372 -3.726 1.00 0.00 H new ATOM 331 N PRO A 24 3.894 -4.187 -3.437 1.00 0.00 N ATOM 332 CA PRO A 24 4.959 -5.154 -3.847 1.00 0.00 C ATOM 333 C PRO A 24 4.388 -6.404 -4.507 1.00 0.00 C ATOM 334 O PRO A 24 3.212 -6.726 -4.342 1.00 0.00 O ATOM 335 CB PRO A 24 5.641 -5.521 -2.531 1.00 0.00 C ATOM 336 CG PRO A 24 5.403 -4.369 -1.627 1.00 0.00 C ATOM 337 CD PRO A 24 4.084 -3.745 -2.049 1.00 0.00 C ATOM 0 HA PRO A 24 5.632 -4.719 -4.586 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.224 -6.439 -2.116 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.708 -5.692 -2.676 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.361 -4.695 -0.588 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.214 -3.645 -1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.265 -4.078 -1.411 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.120 -2.658 -1.980 1.00 0.00 H new ATOM 345 N MET A 25 5.233 -7.093 -5.265 1.00 0.00 N ATOM 346 CA MET A 25 4.810 -8.305 -5.965 1.00 0.00 C ATOM 347 C MET A 25 4.812 -9.508 -5.023 1.00 0.00 C ATOM 348 O MET A 25 4.400 -10.603 -5.404 1.00 0.00 O ATOM 349 CB MET A 25 5.738 -8.581 -7.152 1.00 0.00 C ATOM 350 CG MET A 25 5.709 -7.394 -8.118 1.00 0.00 C ATOM 351 SD MET A 25 6.888 -6.135 -7.568 1.00 0.00 S ATOM 352 CE MET A 25 8.328 -6.767 -8.463 1.00 0.00 C ATOM 0 H MET A 25 6.209 -6.837 -5.412 1.00 0.00 H new ATOM 0 HA MET A 25 3.794 -8.148 -6.328 1.00 0.00 H new ATOM 0 HB2 MET A 25 6.755 -8.750 -6.799 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.425 -9.489 -7.667 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.959 -7.726 -9.126 1.00 0.00 H new ATOM 0 HG3 MET A 25 4.705 -6.972 -8.162 1.00 0.00 H new ATOM 0 HE1 MET A 25 9.189 -6.129 -8.264 1.00 0.00 H new ATOM 0 HE2 MET A 25 8.545 -7.783 -8.132 1.00 0.00 H new ATOM 0 HE3 MET A 25 8.119 -6.771 -9.533 1.00 0.00 H new ATOM 362 N GLU A 26 5.267 -9.292 -3.797 1.00 0.00 N ATOM 363 CA GLU A 26 5.311 -10.347 -2.807 1.00 0.00 C ATOM 364 C GLU A 26 3.904 -10.822 -2.495 1.00 0.00 C ATOM 365 O GLU A 26 2.931 -10.094 -2.685 1.00 0.00 O ATOM 366 CB GLU A 26 5.977 -9.835 -1.526 1.00 0.00 C ATOM 367 CG GLU A 26 7.459 -9.557 -1.789 1.00 0.00 C ATOM 368 CD GLU A 26 8.112 -8.977 -0.539 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.391 -8.684 0.403 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.324 -8.832 -0.539 1.00 0.00 O ATOM 0 H GLU A 26 5.611 -8.390 -3.468 1.00 0.00 H new ATOM 0 HA GLU A 26 5.891 -11.180 -3.204 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.482 -8.926 -1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.871 -10.572 -0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.964 -10.478 -2.079 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.565 -8.860 -2.621 1.00 0.00 H new ATOM 377 N PHE A 27 3.814 -12.052 -2.029 1.00 0.00 N ATOM 378 CA PHE A 27 2.529 -12.655 -1.689 1.00 0.00 C ATOM 379 C PHE A 27 1.809 -11.830 -0.625 1.00 0.00 C ATOM 380 O PHE A 27 0.619 -12.026 -0.375 1.00 0.00 O ATOM 381 CB PHE A 27 2.737 -14.096 -1.201 1.00 0.00 C ATOM 382 CG PHE A 27 3.722 -14.120 -0.056 1.00 0.00 C ATOM 383 CD1 PHE A 27 3.271 -14.168 1.270 1.00 0.00 C ATOM 384 CD2 PHE A 27 5.094 -14.087 -0.326 1.00 0.00 C ATOM 385 CE1 PHE A 27 4.195 -14.182 2.325 1.00 0.00 C ATOM 386 CE2 PHE A 27 6.016 -14.102 0.726 1.00 0.00 C ATOM 387 CZ PHE A 27 5.568 -14.147 2.051 1.00 0.00 C ATOM 0 H PHE A 27 4.618 -12.661 -1.875 1.00 0.00 H new ATOM 0 HA PHE A 27 1.906 -12.672 -2.583 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.785 -14.521 -0.881 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.104 -14.716 -2.019 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.212 -14.194 1.479 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.442 -14.050 -1.348 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.848 -14.220 3.347 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.075 -14.079 0.515 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.281 -14.155 2.862 1.00 0.00 H new ATOM 397 N ILE A 28 2.536 -10.897 -0.021 1.00 0.00 N ATOM 398 CA ILE A 28 1.970 -10.024 1.002 1.00 0.00 C ATOM 399 C ILE A 28 2.419 -8.584 0.771 1.00 0.00 C ATOM 400 O ILE A 28 3.265 -8.057 1.492 1.00 0.00 O ATOM 401 CB ILE A 28 2.410 -10.497 2.389 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.915 -10.811 2.371 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.621 -11.751 2.789 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.404 -11.095 3.795 1.00 0.00 C ATOM 0 H ILE A 28 3.521 -10.725 -0.222 1.00 0.00 H new ATOM 0 HA ILE A 28 0.882 -10.065 0.941 1.00 0.00 H new ATOM 0 HB ILE A 28 2.214 -9.709 3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.108 -11.673 1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.466 -9.971 1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.940 -12.082 3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.556 -11.520 2.810 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.806 -12.544 2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.471 -11.317 3.776 1.00 0.00 H new ATOM 0 HD12 ILE A 28 4.226 -10.221 4.422 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.863 -11.949 4.202 1.00 0.00 H new ATOM 416 N PRO A 29 1.883 -7.944 -0.229 1.00 0.00 N ATOM 417 CA PRO A 29 2.252 -6.540 -0.574 1.00 0.00 C ATOM 418 C PRO A 29 1.937 -5.578 0.558 1.00 0.00 C ATOM 419 O PRO A 29 0.883 -5.673 1.173 1.00 0.00 O ATOM 420 CB PRO A 29 1.385 -6.224 -1.797 1.00 0.00 C ATOM 421 CG PRO A 29 0.973 -7.550 -2.342 1.00 0.00 C ATOM 422 CD PRO A 29 0.860 -8.473 -1.138 1.00 0.00 C ATOM 0 HA PRO A 29 3.321 -6.434 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.517 -5.626 -1.520 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.943 -5.651 -2.537 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.022 -7.478 -2.871 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.707 -7.925 -3.055 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.134 -8.438 -0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.053 -9.512 -1.405 1.00 0.00 H new ATOM 430 N HIS A 30 2.844 -4.636 0.803 1.00 0.00 N ATOM 431 CA HIS A 30 2.631 -3.638 1.848 1.00 0.00 C ATOM 432 C HIS A 30 2.801 -2.232 1.281 1.00 0.00 C ATOM 433 O HIS A 30 3.732 -1.963 0.526 1.00 0.00 O ATOM 434 CB HIS A 30 3.611 -3.851 3.003 1.00 0.00 C ATOM 435 CG HIS A 30 3.374 -5.200 3.618 1.00 0.00 C ATOM 436 ND1 HIS A 30 4.078 -6.332 3.236 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.499 -5.610 4.590 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.618 -7.358 3.975 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.655 -6.973 4.817 1.00 0.00 N ATOM 0 H HIS A 30 3.725 -4.542 0.298 1.00 0.00 H new ATOM 0 HA HIS A 30 1.614 -3.750 2.224 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.637 -3.779 2.642 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.482 -3.070 3.752 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.795 -4.971 5.102 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.983 -8.371 3.897 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.144 -7.553 5.483 1.00 0.00 H new ATOM 447 N CYS A 31 1.892 -1.334 1.658 1.00 0.00 N ATOM 448 CA CYS A 31 1.956 0.040 1.179 1.00 0.00 C ATOM 449 C CYS A 31 3.352 0.600 1.380 1.00 0.00 C ATOM 450 O CYS A 31 3.751 0.901 2.505 1.00 0.00 O ATOM 451 CB CYS A 31 0.964 0.907 1.947 1.00 0.00 C ATOM 452 SG CYS A 31 -0.714 0.599 1.346 1.00 0.00 S ATOM 0 H CYS A 31 1.113 -1.532 2.286 1.00 0.00 H new ATOM 0 HA CYS A 31 1.708 0.046 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.024 0.687 3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.216 1.960 1.824 1.00 0.00 H new ATOM 457 N LYS A 32 4.088 0.731 0.282 1.00 0.00 N ATOM 458 CA LYS A 32 5.451 1.252 0.347 1.00 0.00 C ATOM 459 C LYS A 32 5.573 2.538 -0.447 1.00 0.00 C ATOM 460 O LYS A 32 5.221 2.582 -1.624 1.00 0.00 O ATOM 461 CB LYS A 32 6.422 0.220 -0.223 1.00 0.00 C ATOM 462 CG LYS A 32 7.870 0.742 -0.171 1.00 0.00 C ATOM 463 CD LYS A 32 8.258 1.048 1.282 1.00 0.00 C ATOM 464 CE LYS A 32 9.777 0.993 1.436 1.00 0.00 C ATOM 465 NZ LYS A 32 10.397 2.021 0.558 1.00 0.00 N ATOM 0 H LYS A 32 3.769 0.487 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 32 5.691 1.456 1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.345 -0.709 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.151 -0.011 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.549 0.000 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.965 1.641 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.890 2.034 1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.789 0.328 1.952 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.055 1.170 2.475 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.145 0.002 1.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.112 2.552 1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.850 1.556 -0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.664 2.675 0.218 1.00 0.00 H new ATOM 479 N LYS A 33 6.091 3.579 0.201 1.00 0.00 N ATOM 480 CA LYS A 33 6.266 4.868 -0.458 1.00 0.00 C ATOM 481 C LYS A 33 7.477 4.836 -1.382 1.00 0.00 C ATOM 482 O LYS A 33 8.501 4.220 -1.077 1.00 0.00 O ATOM 483 CB LYS A 33 6.448 5.979 0.579 1.00 0.00 C ATOM 484 CG LYS A 33 5.966 7.319 0.005 1.00 0.00 C ATOM 485 CD LYS A 33 5.968 8.371 1.112 1.00 0.00 C ATOM 486 CE LYS A 33 5.251 9.625 0.616 1.00 0.00 C ATOM 487 NZ LYS A 33 5.216 10.639 1.708 1.00 0.00 N ATOM 0 H LYS A 33 6.394 3.555 1.175 1.00 0.00 H new ATOM 0 HA LYS A 33 5.372 5.070 -1.047 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.888 5.739 1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.497 6.053 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.616 7.633 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.963 7.211 -0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.472 7.982 2.001 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.992 8.612 1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.765 10.030 -0.256 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.237 9.377 0.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.728 11.494 1.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.708 10.249 2.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.188 10.882 1.987 1.00 0.00 H new