USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.148) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0141 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.464 1.117 24.494 1.00 0.00 N ATOM 2 CA GLY A 1 -7.584 2.269 24.437 1.00 0.00 C ATOM 3 C GLY A 1 -7.877 3.163 23.249 1.00 0.00 C ATOM 4 O GLY A 1 -8.867 3.895 23.244 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.224 0.537 25.323 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.451 1.437 24.570 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.349 0.550 23.630 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.686 2.846 25.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.549 1.930 24.386 1.00 0.00 H new ATOM 8 N TYR A 2 -7.015 3.104 22.239 1.00 0.00 N ATOM 9 CA TYR A 2 -7.189 3.914 21.040 1.00 0.00 C ATOM 10 C TYR A 2 -8.364 3.410 20.209 1.00 0.00 C ATOM 11 O TYR A 2 -8.611 2.207 20.133 1.00 0.00 O ATOM 12 CB TYR A 2 -5.907 3.904 20.201 1.00 0.00 C ATOM 13 CG TYR A 2 -5.610 2.565 19.558 1.00 0.00 C ATOM 14 CD1 TYR A 2 -4.976 1.556 20.271 1.00 0.00 C ATOM 15 CD2 TYR A 2 -5.965 2.314 18.239 1.00 0.00 C ATOM 16 CE1 TYR A 2 -4.703 0.334 19.687 1.00 0.00 C ATOM 17 CE2 TYR A 2 -5.695 1.095 17.648 1.00 0.00 C ATOM 18 CZ TYR A 2 -5.065 0.108 18.376 1.00 0.00 C ATOM 19 OH TYR A 2 -4.794 -1.109 17.791 1.00 0.00 O ATOM 0 H TYR A 2 -6.190 2.504 22.227 1.00 0.00 H new ATOM 0 HA TYR A 2 -7.402 4.937 21.349 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.988 4.661 19.421 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.066 4.187 20.835 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.692 1.729 21.298 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -6.460 3.084 17.666 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -4.208 -0.440 20.255 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -5.976 0.916 16.621 1.00 0.00 H new ATOM 0 HH TYR A 2 -5.114 -1.105 16.865 1.00 0.00 H new ATOM 29 N ILE A 3 -9.084 4.337 19.586 1.00 0.00 N ATOM 30 CA ILE A 3 -10.228 3.988 18.765 1.00 0.00 C ATOM 31 C ILE A 3 -9.791 3.622 17.348 1.00 0.00 C ATOM 32 O ILE A 3 -9.145 4.419 16.667 1.00 0.00 O ATOM 33 CB ILE A 3 -11.250 5.141 18.696 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.613 5.615 20.109 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.492 4.698 17.932 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.905 6.406 20.184 1.00 0.00 C ATOM 0 H ILE A 3 -8.891 5.337 19.637 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.703 3.126 19.233 1.00 0.00 H new ATOM 0 HB ILE A 3 -10.803 5.979 18.162 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -11.693 4.746 20.763 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.800 6.230 20.494 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.206 5.520 17.890 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.212 4.408 16.919 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.947 3.848 18.440 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.090 6.704 21.216 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.824 7.295 19.559 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -13.731 5.788 19.831 1.00 0.00 H new ATOM 48 N PRO A 4 -10.135 2.408 16.878 1.00 0.00 N ATOM 49 CA PRO A 4 -9.769 1.953 15.533 1.00 0.00 C ATOM 50 C PRO A 4 -10.359 2.841 14.444 1.00 0.00 C ATOM 51 O PRO A 4 -11.502 3.285 14.542 1.00 0.00 O ATOM 52 CB PRO A 4 -10.354 0.538 15.450 1.00 0.00 C ATOM 53 CG PRO A 4 -11.392 0.483 16.518 1.00 0.00 C ATOM 54 CD PRO A 4 -10.904 1.388 17.611 1.00 0.00 C ATOM 0 HA PRO A 4 -8.691 1.985 15.376 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.788 0.348 14.468 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.584 -0.217 15.610 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.360 0.813 16.140 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.523 -0.536 16.883 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.730 1.829 18.169 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.283 0.854 18.330 1.00 0.00 H new ATOM 62 N GLU A 5 -9.567 3.100 13.409 1.00 0.00 N ATOM 63 CA GLU A 5 -9.998 3.934 12.307 1.00 0.00 C ATOM 64 C GLU A 5 -11.026 3.220 11.444 1.00 0.00 C ATOM 65 O GLU A 5 -11.081 1.990 11.406 1.00 0.00 O ATOM 66 CB GLU A 5 -8.797 4.347 11.453 1.00 0.00 C ATOM 67 CG GLU A 5 -7.984 3.170 10.938 1.00 0.00 C ATOM 68 CD GLU A 5 -6.745 2.909 11.773 1.00 0.00 C ATOM 69 OE1 GLU A 5 -5.943 3.848 11.955 1.00 0.00 O ATOM 70 OE2 GLU A 5 -6.578 1.764 12.245 1.00 0.00 O ATOM 0 H GLU A 5 -8.618 2.739 13.316 1.00 0.00 H new ATOM 0 HA GLU A 5 -10.465 4.826 12.726 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.149 4.934 10.605 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -8.149 4.996 12.042 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -8.608 2.277 10.932 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.689 3.360 9.906 1.00 0.00 H new ATOM 77 N ALA A 6 -11.837 4.005 10.752 1.00 0.00 N ATOM 78 CA ALA A 6 -12.872 3.463 9.882 1.00 0.00 C ATOM 79 C ALA A 6 -12.250 2.670 8.736 1.00 0.00 C ATOM 80 O ALA A 6 -11.113 2.928 8.341 1.00 0.00 O ATOM 81 CB ALA A 6 -13.745 4.589 9.344 1.00 0.00 C ATOM 0 H ALA A 6 -11.799 5.024 10.776 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.497 2.785 10.463 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -14.516 4.173 8.695 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -14.215 5.114 10.176 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.130 5.287 8.776 1.00 0.00 H new ATOM 87 N PRO A 7 -12.988 1.687 8.186 1.00 0.00 N ATOM 88 CA PRO A 7 -12.501 0.853 7.085 1.00 0.00 C ATOM 89 C PRO A 7 -11.736 1.650 6.033 1.00 0.00 C ATOM 90 O PRO A 7 -12.232 2.648 5.510 1.00 0.00 O ATOM 91 CB PRO A 7 -13.790 0.285 6.499 1.00 0.00 C ATOM 92 CG PRO A 7 -14.711 0.174 7.665 1.00 0.00 C ATOM 93 CD PRO A 7 -14.355 1.305 8.597 1.00 0.00 C ATOM 0 HA PRO A 7 -11.792 0.098 7.423 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -14.200 0.941 5.730 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -13.621 -0.686 6.033 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -15.751 0.246 7.347 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -14.595 -0.790 8.161 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -15.050 2.139 8.497 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -14.385 0.988 9.640 1.00 0.00 H new ATOM 101 N ARG A 8 -10.528 1.193 5.719 1.00 0.00 N ATOM 102 CA ARG A 8 -9.694 1.831 4.736 1.00 0.00 C ATOM 103 C ARG A 8 -9.218 0.813 3.747 1.00 0.00 C ATOM 104 O ARG A 8 -9.162 -0.382 4.038 1.00 0.00 O ATOM 105 CB ARG A 8 -8.502 2.486 5.398 1.00 0.00 C ATOM 106 CG ARG A 8 -7.802 3.530 4.544 1.00 0.00 C ATOM 107 CD ARG A 8 -8.378 4.918 4.773 1.00 0.00 C ATOM 108 NE ARG A 8 -8.635 5.618 3.517 1.00 0.00 N ATOM 109 CZ ARG A 8 -9.432 6.680 3.411 1.00 0.00 C ATOM 110 NH1 ARG A 8 -10.048 7.167 4.480 1.00 0.00 N ATOM 111 NH2 ARG A 8 -9.612 7.255 2.230 1.00 0.00 N ATOM 0 H ARG A 8 -10.109 0.367 6.146 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.278 2.597 4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.830 2.954 6.326 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.782 1.713 5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.737 3.535 4.775 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.899 3.264 3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.306 4.837 5.339 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.685 5.503 5.379 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.178 5.274 2.673 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.913 6.728 5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.657 7.981 4.391 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.141 6.884 1.405 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.222 8.068 2.146 1.00 0.00 H new ATOM 125 N ASP A 9 -8.870 1.283 2.587 1.00 0.00 N ATOM 126 CA ASP A 9 -8.388 0.413 1.547 1.00 0.00 C ATOM 127 C ASP A 9 -7.216 1.008 0.773 1.00 0.00 C ATOM 128 O ASP A 9 -6.643 0.362 -0.105 1.00 0.00 O ATOM 129 CB ASP A 9 -9.544 0.033 0.635 1.00 0.00 C ATOM 130 CG ASP A 9 -9.263 -1.216 -0.177 1.00 0.00 C ATOM 131 OD1 ASP A 9 -8.093 -1.652 -0.213 1.00 0.00 O ATOM 132 OD2 ASP A 9 -10.214 -1.760 -0.777 1.00 0.00 O ATOM 0 H ASP A 9 -8.910 2.270 2.332 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.992 -0.489 2.013 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.439 -0.124 1.236 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.755 0.861 -0.041 1.00 0.00 H new ATOM 137 N GLY A 10 -6.876 2.241 1.098 1.00 0.00 N ATOM 138 CA GLY A 10 -5.798 2.922 0.440 1.00 0.00 C ATOM 139 C GLY A 10 -4.523 2.944 1.246 1.00 0.00 C ATOM 140 O GLY A 10 -3.650 3.785 1.032 1.00 0.00 O ATOM 0 H GLY A 10 -7.341 2.788 1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.605 2.440 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.102 3.947 0.226 1.00 0.00 H new ATOM 144 N GLN A 11 -4.432 2.025 2.175 1.00 0.00 N ATOM 145 CA GLN A 11 -3.267 1.921 3.048 1.00 0.00 C ATOM 146 C GLN A 11 -2.112 1.224 2.339 1.00 0.00 C ATOM 147 O GLN A 11 -2.290 0.174 1.721 1.00 0.00 O ATOM 148 CB GLN A 11 -3.623 1.157 4.326 1.00 0.00 C ATOM 149 CG GLN A 11 -4.778 1.769 5.101 1.00 0.00 C ATOM 150 CD GLN A 11 -5.245 0.886 6.242 1.00 0.00 C ATOM 151 OE1 GLN A 11 -5.744 -0.217 6.024 1.00 0.00 O ATOM 152 NE2 GLN A 11 -5.085 1.370 7.468 1.00 0.00 N ATOM 0 H GLN A 11 -5.154 1.327 2.355 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.955 2.932 3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.876 0.129 4.066 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.745 1.116 4.971 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.473 2.738 5.497 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.611 1.951 4.422 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.666 2.290 7.602 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.381 0.822 8.275 1.00 0.00 H new ATOM 161 N ALA A 12 -0.925 1.814 2.440 1.00 0.00 N ATOM 162 CA ALA A 12 0.265 1.246 1.815 1.00 0.00 C ATOM 163 C ALA A 12 1.384 1.132 2.834 1.00 0.00 C ATOM 164 O ALA A 12 1.650 2.065 3.586 1.00 0.00 O ATOM 165 CB ALA A 12 0.707 2.069 0.608 1.00 0.00 C ATOM 0 H ALA A 12 -0.761 2.683 2.948 1.00 0.00 H new ATOM 0 HA ALA A 12 0.018 0.248 1.454 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.596 1.618 0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.094 2.091 -0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.936 3.086 0.925 1.00 0.00 H new ATOM 171 N TYR A 13 2.021 -0.029 2.856 1.00 0.00 N ATOM 172 CA TYR A 13 3.094 -0.298 3.789 1.00 0.00 C ATOM 173 C TYR A 13 4.457 0.094 3.251 1.00 0.00 C ATOM 174 O TYR A 13 4.839 -0.267 2.138 1.00 0.00 O ATOM 175 CB TYR A 13 3.143 -1.794 4.137 1.00 0.00 C ATOM 176 CG TYR A 13 1.805 -2.532 4.227 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.579 -1.884 4.435 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.785 -3.917 4.105 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.603 -2.596 4.514 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.603 -4.631 4.182 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.586 -3.967 4.386 1.00 0.00 C ATOM 182 OH TYR A 13 -1.762 -4.676 4.463 1.00 0.00 O ATOM 0 H TYR A 13 1.807 -0.805 2.229 1.00 0.00 H new ATOM 0 HA TYR A 13 2.878 0.306 4.671 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.757 -2.296 3.389 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.654 -1.902 5.093 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.558 -0.809 4.535 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.713 -4.447 3.947 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.537 -2.079 4.676 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.612 -5.706 4.082 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.576 -5.632 4.352 1.00 0.00 H new ATOM 192 N VAL A 14 5.221 0.741 4.116 1.00 0.00 N ATOM 193 CA VAL A 14 6.585 1.090 3.838 1.00 0.00 C ATOM 194 C VAL A 14 7.395 0.387 4.885 1.00 0.00 C ATOM 195 O VAL A 14 6.867 0.013 5.934 1.00 0.00 O ATOM 196 CB VAL A 14 6.918 2.587 3.934 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.889 2.982 2.833 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.674 3.471 3.892 1.00 0.00 C ATOM 0 H VAL A 14 4.899 1.037 5.037 1.00 0.00 H new ATOM 0 HA VAL A 14 6.794 0.807 2.806 1.00 0.00 H new ATOM 0 HB VAL A 14 7.386 2.748 4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.116 4.045 2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.808 2.406 2.935 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.439 2.779 1.861 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.969 4.518 3.963 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.143 3.307 2.955 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.021 3.220 4.728 1.00 0.00 H new ATOM 208 N ARG A 15 8.657 0.211 4.634 1.00 0.00 N ATOM 209 CA ARG A 15 9.489 -0.442 5.600 1.00 0.00 C ATOM 210 C ARG A 15 10.240 0.585 6.414 1.00 0.00 C ATOM 211 O ARG A 15 11.280 1.103 6.008 1.00 0.00 O ATOM 212 CB ARG A 15 10.422 -1.415 4.934 1.00 0.00 C ATOM 213 CG ARG A 15 10.267 -2.805 5.492 1.00 0.00 C ATOM 214 CD ARG A 15 11.455 -3.691 5.155 1.00 0.00 C ATOM 215 NE ARG A 15 11.620 -3.857 3.714 1.00 0.00 N ATOM 216 CZ ARG A 15 12.294 -4.860 3.154 1.00 0.00 C ATOM 217 NH1 ARG A 15 12.870 -5.787 3.911 1.00 0.00 N ATOM 218 NH2 ARG A 15 12.392 -4.937 1.834 1.00 0.00 N ATOM 0 H ARG A 15 9.129 0.506 3.780 1.00 0.00 H new ATOM 0 HA ARG A 15 8.859 -1.016 6.279 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.228 -1.430 3.862 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.451 -1.082 5.067 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.152 -2.750 6.574 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.356 -3.255 5.097 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.362 -3.258 5.577 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.323 -4.668 5.620 1.00 0.00 H new ATOM 0 HE ARG A 15 11.194 -3.163 3.099 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.797 -5.733 4.927 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.385 -6.553 3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.951 -4.228 1.248 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.908 -5.705 1.405 1.00 0.00 H new ATOM 232 N LYS A 16 9.675 0.872 7.563 1.00 0.00 N ATOM 233 CA LYS A 16 10.236 1.851 8.485 1.00 0.00 C ATOM 234 C LYS A 16 10.805 1.196 9.726 1.00 0.00 C ATOM 235 O LYS A 16 10.214 0.284 10.301 1.00 0.00 O ATOM 236 CB LYS A 16 9.204 2.901 8.880 1.00 0.00 C ATOM 237 CG LYS A 16 8.376 3.395 7.715 1.00 0.00 C ATOM 238 CD LYS A 16 9.246 4.051 6.656 1.00 0.00 C ATOM 239 CE LYS A 16 8.479 5.112 5.882 1.00 0.00 C ATOM 240 NZ LYS A 16 9.279 5.664 4.754 1.00 0.00 N ATOM 0 H LYS A 16 8.813 0.437 7.892 1.00 0.00 H new ATOM 0 HA LYS A 16 11.051 2.345 7.955 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.540 2.482 9.636 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.715 3.748 9.338 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.831 2.560 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.633 4.109 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.118 4.503 7.129 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.616 3.292 5.966 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.555 4.682 5.495 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.197 5.920 6.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.674 6.268 4.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.068 6.227 5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.655 4.883 4.180 1.00 0.00 H new ATOM 254 N ASP A 17 11.965 1.680 10.120 1.00 0.00 N ATOM 255 CA ASP A 17 12.658 1.165 11.291 1.00 0.00 C ATOM 256 C ASP A 17 12.827 -0.340 11.175 1.00 0.00 C ATOM 257 O ASP A 17 12.840 -1.063 12.171 1.00 0.00 O ATOM 258 CB ASP A 17 11.870 1.517 12.546 1.00 0.00 C ATOM 259 CG ASP A 17 12.552 1.052 13.818 1.00 0.00 C ATOM 260 OD1 ASP A 17 13.775 1.269 13.949 1.00 0.00 O ATOM 261 OD2 ASP A 17 11.863 0.471 14.683 1.00 0.00 O ATOM 0 H ASP A 17 12.455 2.437 9.643 1.00 0.00 H new ATOM 0 HA ASP A 17 13.647 1.620 11.355 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.728 2.597 12.589 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.879 1.067 12.485 1.00 0.00 H new ATOM 266 N GLY A 18 12.945 -0.801 9.939 1.00 0.00 N ATOM 267 CA GLY A 18 13.102 -2.217 9.685 1.00 0.00 C ATOM 268 C GLY A 18 11.789 -2.977 9.780 1.00 0.00 C ATOM 269 O GLY A 18 11.771 -4.202 9.661 1.00 0.00 O ATOM 0 H GLY A 18 12.935 -0.216 9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.529 -2.359 8.692 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.812 -2.634 10.400 1.00 0.00 H new ATOM 273 N GLU A 19 10.686 -2.256 9.997 1.00 0.00 N ATOM 274 CA GLU A 19 9.391 -2.865 10.105 1.00 0.00 C ATOM 275 C GLU A 19 8.438 -2.284 9.090 1.00 0.00 C ATOM 276 O GLU A 19 8.641 -1.188 8.573 1.00 0.00 O ATOM 277 CB GLU A 19 8.834 -2.673 11.506 1.00 0.00 C ATOM 278 CG GLU A 19 9.760 -3.218 12.559 1.00 0.00 C ATOM 279 CD GLU A 19 9.074 -3.442 13.892 1.00 0.00 C ATOM 280 OE1 GLU A 19 7.892 -3.842 13.893 1.00 0.00 O ATOM 281 OE2 GLU A 19 9.721 -3.216 14.938 1.00 0.00 O ATOM 0 H GLU A 19 10.682 -1.241 10.100 1.00 0.00 H new ATOM 0 HA GLU A 19 9.500 -3.931 9.907 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.664 -1.612 11.687 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.866 -3.168 11.583 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.182 -4.161 12.211 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.592 -2.527 12.696 1.00 0.00 H new ATOM 288 N TRP A 20 7.404 -3.035 8.813 1.00 0.00 N ATOM 289 CA TRP A 20 6.402 -2.627 7.856 1.00 0.00 C ATOM 290 C TRP A 20 5.366 -1.716 8.517 1.00 0.00 C ATOM 291 O TRP A 20 4.736 -2.097 9.504 1.00 0.00 O ATOM 292 CB TRP A 20 5.703 -3.858 7.280 1.00 0.00 C ATOM 293 CG TRP A 20 6.563 -4.636 6.349 1.00 0.00 C ATOM 294 CD1 TRP A 20 7.036 -5.906 6.511 1.00 0.00 C ATOM 295 CD2 TRP A 20 7.055 -4.176 5.103 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.802 -6.260 5.427 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.828 -5.210 4.547 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.913 -2.982 4.407 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.460 -5.081 3.314 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.537 -2.854 3.192 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.305 -3.894 2.651 1.00 0.00 C ATOM 0 H TRP A 20 7.231 -3.944 9.241 1.00 0.00 H new ATOM 0 HA TRP A 20 6.895 -2.077 7.054 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.386 -4.505 8.098 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.801 -3.544 6.755 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.838 -6.538 7.364 1.00 0.00 H new ATOM 0 HE1 TRP A 20 8.273 -7.156 5.299 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.325 -2.173 4.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 9.049 -5.885 2.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.434 -1.931 2.640 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.784 -3.756 1.693 1.00 0.00 H new ATOM 312 N VAL A 21 5.172 -0.532 7.953 1.00 0.00 N ATOM 313 CA VAL A 21 4.187 0.409 8.471 1.00 0.00 C ATOM 314 C VAL A 21 3.446 1.051 7.314 1.00 0.00 C ATOM 315 O VAL A 21 4.048 1.385 6.296 1.00 0.00 O ATOM 316 CB VAL A 21 4.794 1.526 9.354 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.086 1.584 10.700 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.295 1.351 9.553 1.00 0.00 C ATOM 0 H VAL A 21 5.684 -0.199 7.136 1.00 0.00 H new ATOM 0 HA VAL A 21 3.516 -0.169 9.106 1.00 0.00 H new ATOM 0 HB VAL A 21 4.643 2.469 8.829 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.525 2.375 11.308 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.027 1.791 10.545 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.198 0.628 11.212 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.676 2.158 10.179 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.489 0.394 10.038 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.796 1.375 8.585 1.00 0.00 H new ATOM 328 N LEU A 22 2.141 1.208 7.455 1.00 0.00 N ATOM 329 CA LEU A 22 1.354 1.789 6.395 1.00 0.00 C ATOM 330 C LEU A 22 1.229 3.282 6.507 1.00 0.00 C ATOM 331 O LEU A 22 1.161 3.863 7.590 1.00 0.00 O ATOM 332 CB LEU A 22 -0.020 1.138 6.255 1.00 0.00 C ATOM 333 CG LEU A 22 -0.339 0.039 7.255 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.766 -1.002 7.248 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.533 0.644 8.634 1.00 0.00 C ATOM 0 H LEU A 22 1.613 0.943 8.287 1.00 0.00 H new ATOM 0 HA LEU A 22 1.911 1.580 5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.779 1.915 6.344 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.104 0.724 5.250 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.266 -0.460 6.974 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.531 -1.787 7.967 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.851 -1.436 6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.711 -0.532 7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.762 -0.146 9.349 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.380 1.156 8.938 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.357 1.357 8.606 1.00 0.00 H new ATOM 347 N LEU A 23 1.214 3.868 5.338 1.00 0.00 N ATOM 348 CA LEU A 23 1.109 5.315 5.169 1.00 0.00 C ATOM 349 C LEU A 23 -0.244 5.843 5.656 1.00 0.00 C ATOM 350 O LEU A 23 -0.990 6.456 4.891 1.00 0.00 O ATOM 351 CB LEU A 23 1.299 5.673 3.694 1.00 0.00 C ATOM 352 CG LEU A 23 2.756 5.728 3.222 1.00 0.00 C ATOM 353 CD1 LEU A 23 2.977 4.782 2.052 1.00 0.00 C ATOM 354 CD2 LEU A 23 3.141 7.150 2.839 1.00 0.00 C ATOM 0 H LEU A 23 1.275 3.357 4.458 1.00 0.00 H new ATOM 0 HA LEU A 23 1.888 5.782 5.771 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.764 4.943 3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.836 6.642 3.509 1.00 0.00 H new ATOM 0 HG LEU A 23 3.394 5.409 4.046 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.018 4.836 1.732 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.744 3.762 2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.328 5.068 1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.179 7.169 2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.495 7.497 2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.025 7.804 3.703 1.00 0.00 H new ATOM 366 N SER A 24 -0.557 5.613 6.931 1.00 0.00 N ATOM 367 CA SER A 24 -1.815 6.078 7.503 1.00 0.00 C ATOM 368 C SER A 24 -1.740 7.564 7.840 1.00 0.00 C ATOM 369 O SER A 24 -0.691 8.192 7.694 1.00 0.00 O ATOM 370 CB SER A 24 -2.155 5.275 8.761 1.00 0.00 C ATOM 371 OG SER A 24 -2.136 3.883 8.497 1.00 0.00 O ATOM 0 H SER A 24 0.043 5.109 7.584 1.00 0.00 H new ATOM 0 HA SER A 24 -2.601 5.929 6.762 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.440 5.509 9.550 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.140 5.566 9.127 1.00 0.00 H new ATOM 0 HG SER A 24 -2.355 3.392 9.316 1.00 0.00 H new ATOM 377 N THR A 25 -2.858 8.122 8.293 1.00 0.00 N ATOM 378 CA THR A 25 -2.915 9.534 8.653 1.00 0.00 C ATOM 379 C THR A 25 -2.389 9.756 10.068 1.00 0.00 C ATOM 380 O THR A 25 -2.593 8.924 10.953 1.00 0.00 O ATOM 381 CB THR A 25 -4.348 10.054 8.541 1.00 0.00 C ATOM 382 OG1 THR A 25 -5.111 9.240 7.668 1.00 0.00 O ATOM 383 CG2 THR A 25 -4.430 11.477 8.030 1.00 0.00 C ATOM 0 H THR A 25 -3.736 7.618 8.419 1.00 0.00 H new ATOM 0 HA THR A 25 -2.282 10.086 7.958 1.00 0.00 H new ATOM 0 HB THR A 25 -4.745 10.025 9.556 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.025 9.588 7.611 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.474 11.784 7.974 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.893 12.139 8.709 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.982 11.534 7.038 1.00 0.00 H new ATOM 391 N PHE A 26 -1.712 10.880 10.275 1.00 0.00 N ATOM 392 CA PHE A 26 -1.159 11.210 11.583 1.00 0.00 C ATOM 393 C PHE A 26 -2.186 11.935 12.448 1.00 0.00 C ATOM 394 O PHE A 26 -2.108 11.905 13.676 1.00 0.00 O ATOM 395 CB PHE A 26 0.094 12.073 11.428 1.00 0.00 C ATOM 396 CG PHE A 26 -0.169 13.402 10.778 1.00 0.00 C ATOM 397 CD1 PHE A 26 -0.773 14.427 11.487 1.00 0.00 C ATOM 398 CD2 PHE A 26 0.191 13.626 9.458 1.00 0.00 C ATOM 399 CE1 PHE A 26 -1.016 15.650 10.892 1.00 0.00 C ATOM 400 CE2 PHE A 26 -0.050 14.847 8.858 1.00 0.00 C ATOM 401 CZ PHE A 26 -0.654 15.861 9.576 1.00 0.00 C ATOM 0 H PHE A 26 -1.533 11.578 9.553 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.892 10.277 12.078 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.535 12.239 12.411 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.830 11.528 10.837 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.057 14.268 12.517 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.665 12.837 8.893 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.489 16.441 11.456 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.234 15.009 7.828 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.843 16.816 9.109 1.00 0.00 H new ATOM 411 N LEU A 27 -3.149 12.585 11.801 1.00 0.00 N ATOM 412 CA LEU A 27 -4.189 13.317 12.516 1.00 0.00 C ATOM 413 C LEU A 27 -5.328 12.386 12.921 1.00 0.00 C ATOM 414 O LEU A 27 -5.417 12.049 14.120 1.00 0.00 O ATOM 415 CB LEU A 27 -4.730 14.455 11.648 1.00 0.00 C ATOM 416 CG LEU A 27 -5.592 15.479 12.388 1.00 0.00 C ATOM 417 CD1 LEU A 27 -4.719 16.456 13.162 1.00 0.00 C ATOM 418 CD2 LEU A 27 -6.497 16.220 11.416 1.00 0.00 C ATOM 419 OXT LEU A 27 -6.120 12.002 12.035 1.00 0.00 O ATOM 0 H LEU A 27 -3.231 12.620 10.785 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.747 13.737 13.420 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.888 14.974 11.190 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -5.318 14.025 10.837 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.221 14.946 13.101 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.351 17.176 13.681 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -4.118 15.910 13.889 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -4.061 16.983 12.471 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.102 16.944 11.962 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.888 16.740 10.676 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.150 15.508 10.912 1.00 0.00 H new TER 430 LEU A 27