USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.968 K(o=-0.97,f=-0.21) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00333 USER MOD Single : A 23 THR OG1 : rot -54:sc= 1.11 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -21.969 -3.589 -7.899 1.00 0.00 N ATOM 2 CA SER A 1 -20.753 -2.736 -7.973 1.00 0.00 C ATOM 3 C SER A 1 -19.529 -3.476 -7.444 1.00 0.00 C ATOM 4 O SER A 1 -19.321 -3.567 -6.234 1.00 0.00 O ATOM 5 CB SER A 1 -20.997 -1.467 -7.155 1.00 0.00 C ATOM 6 OG SER A 1 -21.587 -0.453 -7.951 1.00 0.00 O ATOM 0 H1 SER A 1 -22.787 -3.061 -8.265 1.00 0.00 H new ATOM 0 H2 SER A 1 -21.827 -4.446 -8.470 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.145 -3.857 -6.910 1.00 0.00 H new ATOM 0 HA SER A 1 -20.558 -2.480 -9.014 1.00 0.00 H new ATOM 0 HB2 SER A 1 -21.647 -1.695 -6.310 1.00 0.00 H new ATOM 0 HB3 SER A 1 -20.053 -1.108 -6.744 1.00 0.00 H new ATOM 0 HG SER A 1 -21.735 0.347 -7.405 1.00 0.00 H new ATOM 14 N VAL A 2 -18.721 -4.002 -8.358 1.00 0.00 N ATOM 15 CA VAL A 2 -17.516 -4.734 -7.983 1.00 0.00 C ATOM 16 C VAL A 2 -16.335 -3.785 -7.796 1.00 0.00 C ATOM 17 O VAL A 2 -16.223 -2.773 -8.488 1.00 0.00 O ATOM 18 CB VAL A 2 -17.153 -5.797 -9.038 1.00 0.00 C ATOM 19 CG1 VAL A 2 -16.866 -5.144 -10.381 1.00 0.00 C ATOM 20 CG2 VAL A 2 -15.967 -6.629 -8.576 1.00 0.00 C ATOM 0 H VAL A 2 -18.878 -3.935 -9.364 1.00 0.00 H new ATOM 0 HA VAL A 2 -17.727 -5.234 -7.038 1.00 0.00 H new ATOM 0 HB VAL A 2 -18.007 -6.463 -9.161 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.612 -5.912 -11.112 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -17.749 -4.601 -10.718 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.031 -4.451 -10.278 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -15.727 -7.373 -9.335 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.106 -5.979 -8.420 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.217 -7.131 -7.641 1.00 0.00 H new ATOM 30 N GLN A 3 -15.455 -4.122 -6.858 1.00 0.00 N ATOM 31 CA GLN A 3 -14.283 -3.301 -6.581 1.00 0.00 C ATOM 32 C GLN A 3 -13.289 -3.364 -7.738 1.00 0.00 C ATOM 33 O GLN A 3 -12.232 -3.985 -7.629 1.00 0.00 O ATOM 34 CB GLN A 3 -13.608 -3.757 -5.287 1.00 0.00 C ATOM 35 CG GLN A 3 -14.563 -3.858 -4.107 1.00 0.00 C ATOM 36 CD GLN A 3 -14.321 -5.097 -3.266 1.00 0.00 C ATOM 37 OE1 GLN A 3 -15.196 -5.954 -3.139 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.131 -5.196 -2.687 1.00 0.00 N ATOM 0 H GLN A 3 -15.532 -4.957 -6.278 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.613 -2.269 -6.465 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.143 -4.729 -5.452 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -12.808 -3.059 -5.038 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -14.457 -2.972 -3.481 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -15.589 -3.867 -4.474 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.436 -4.461 -2.820 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.911 -6.007 -2.109 1.00 0.00 H new ATOM 47 N ILE A 4 -13.637 -2.715 -8.844 1.00 0.00 N ATOM 48 CA ILE A 4 -12.780 -2.695 -10.021 1.00 0.00 C ATOM 49 C ILE A 4 -11.483 -1.944 -9.746 1.00 0.00 C ATOM 50 O ILE A 4 -10.443 -2.242 -10.335 1.00 0.00 O ATOM 51 CB ILE A 4 -13.495 -2.044 -11.219 1.00 0.00 C ATOM 52 CG1 ILE A 4 -14.172 -0.739 -10.796 1.00 0.00 C ATOM 53 CG2 ILE A 4 -14.510 -3.006 -11.817 1.00 0.00 C ATOM 54 CD1 ILE A 4 -14.101 0.347 -11.847 1.00 0.00 C ATOM 0 H ILE A 4 -14.508 -2.195 -8.949 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.548 -3.732 -10.263 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.751 -1.811 -11.981 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -15.218 -0.940 -10.563 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.705 -0.378 -9.880 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.007 -2.531 -12.663 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.001 -3.908 -12.155 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -15.251 -3.269 -11.062 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.601 1.243 -11.479 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.058 0.577 -12.063 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -14.593 0.005 -12.757 1.00 0.00 H new ATOM 66 N LEU A 5 -11.549 -0.965 -8.847 1.00 0.00 N ATOM 67 CA LEU A 5 -10.379 -0.170 -8.495 1.00 0.00 C ATOM 68 C LEU A 5 -10.412 0.223 -7.022 1.00 0.00 C ATOM 69 O LEU A 5 -10.873 1.307 -6.669 1.00 0.00 O ATOM 70 CB LEU A 5 -10.305 1.084 -9.368 1.00 0.00 C ATOM 71 CG LEU A 5 -8.891 1.592 -9.655 1.00 0.00 C ATOM 72 CD1 LEU A 5 -8.822 2.233 -11.032 1.00 0.00 C ATOM 73 CD2 LEU A 5 -8.454 2.579 -8.582 1.00 0.00 C ATOM 0 H LEU A 5 -12.401 -0.704 -8.350 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.492 -0.778 -8.671 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.800 0.877 -10.317 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.869 1.880 -8.882 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.209 0.742 -9.640 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.808 2.588 -11.218 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.093 1.498 -11.790 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.515 3.073 -11.077 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.446 2.931 -8.800 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.139 3.427 -8.567 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.464 2.087 -7.609 1.00 0.00 H new ATOM 85 N ARG A 6 -9.919 -0.667 -6.166 1.00 0.00 N ATOM 86 CA ARG A 6 -9.890 -0.413 -4.732 1.00 0.00 C ATOM 87 C ARG A 6 -8.555 -0.839 -4.130 1.00 0.00 C ATOM 88 O ARG A 6 -7.969 -1.841 -4.539 1.00 0.00 O ATOM 89 CB ARG A 6 -11.036 -1.155 -4.039 1.00 0.00 C ATOM 90 CG ARG A 6 -11.481 -0.507 -2.737 1.00 0.00 C ATOM 91 CD ARG A 6 -12.206 0.806 -2.989 1.00 0.00 C ATOM 92 NE ARG A 6 -13.657 0.639 -2.982 1.00 0.00 N ATOM 93 CZ ARG A 6 -14.386 0.531 -1.875 1.00 0.00 C ATOM 94 NH1 ARG A 6 -13.804 0.569 -0.682 1.00 0.00 N ATOM 95 NH2 ARG A 6 -15.700 0.381 -1.959 1.00 0.00 N ATOM 0 H ARG A 6 -9.534 -1.570 -6.442 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.012 0.659 -4.575 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.887 -1.208 -4.718 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.725 -2.180 -3.837 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -12.137 -1.188 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.613 -0.329 -2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.921 1.530 -2.226 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -11.893 1.215 -3.950 1.00 0.00 H new ATOM 0 HE ARG A 6 -14.140 0.603 -3.880 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.793 0.682 -0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.368 0.486 0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -16.152 0.348 -2.873 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -16.259 0.298 -1.110 1.00 0.00 H new ATOM 109 N CYS A 7 -8.080 -0.069 -3.155 1.00 0.00 N ATOM 110 CA CYS A 7 -6.812 -0.365 -2.497 1.00 0.00 C ATOM 111 C CYS A 7 -7.045 -1.018 -1.136 1.00 0.00 C ATOM 112 O CYS A 7 -7.074 -0.341 -0.110 1.00 0.00 O ATOM 113 CB CYS A 7 -5.991 0.914 -2.327 1.00 0.00 C ATOM 114 SG CYS A 7 -5.164 1.473 -3.850 1.00 0.00 S ATOM 0 H CYS A 7 -8.554 0.763 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.259 -1.063 -3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.646 1.709 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.238 0.750 -1.556 1.00 0.00 H new ATOM 119 N PRO A 8 -7.217 -2.352 -1.110 1.00 0.00 N ATOM 120 CA PRO A 8 -7.451 -3.093 0.133 1.00 0.00 C ATOM 121 C PRO A 8 -6.346 -2.872 1.158 1.00 0.00 C ATOM 122 O PRO A 8 -5.551 -1.939 1.042 1.00 0.00 O ATOM 123 CB PRO A 8 -7.481 -4.564 -0.305 1.00 0.00 C ATOM 124 CG PRO A 8 -6.919 -4.587 -1.687 1.00 0.00 C ATOM 125 CD PRO A 8 -7.201 -3.239 -2.283 1.00 0.00 C ATOM 0 HA PRO A 8 -8.369 -2.767 0.621 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.890 -5.185 0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.498 -4.956 -0.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.848 -4.786 -1.667 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.379 -5.377 -2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.433 -2.946 -2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.153 -3.224 -2.813 1.00 0.00 H new ATOM 133 N ASP A 9 -6.304 -3.742 2.161 1.00 0.00 N ATOM 134 CA ASP A 9 -5.297 -3.650 3.213 1.00 0.00 C ATOM 135 C ASP A 9 -3.891 -3.774 2.633 1.00 0.00 C ATOM 136 O ASP A 9 -3.527 -4.810 2.080 1.00 0.00 O ATOM 137 CB ASP A 9 -5.526 -4.737 4.264 1.00 0.00 C ATOM 138 CG ASP A 9 -6.422 -4.269 5.394 1.00 0.00 C ATOM 139 OD1 ASP A 9 -7.659 -4.290 5.219 1.00 0.00 O ATOM 140 OD2 ASP A 9 -5.888 -3.882 6.453 1.00 0.00 O ATOM 0 H ASP A 9 -6.956 -4.519 2.268 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.390 -2.672 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.972 -5.610 3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.566 -5.052 4.672 1.00 0.00 H new ATOM 145 N GLY A 10 -3.107 -2.708 2.765 1.00 0.00 N ATOM 146 CA GLY A 10 -1.751 -2.719 2.249 1.00 0.00 C ATOM 147 C GLY A 10 -1.484 -1.570 1.295 1.00 0.00 C ATOM 148 O GLY A 10 -0.350 -1.106 1.175 1.00 0.00 O ATOM 0 H GLY A 10 -3.386 -1.839 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.049 -2.667 3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.568 -3.663 1.736 1.00 0.00 H new ATOM 152 N MET A 11 -2.530 -1.112 0.616 1.00 0.00 N ATOM 153 CA MET A 11 -2.403 -0.012 -0.333 1.00 0.00 C ATOM 154 C MET A 11 -3.176 1.212 0.147 1.00 0.00 C ATOM 155 O MET A 11 -4.364 1.127 0.459 1.00 0.00 O ATOM 156 CB MET A 11 -2.909 -0.439 -1.712 1.00 0.00 C ATOM 157 CG MET A 11 -1.834 -1.063 -2.587 1.00 0.00 C ATOM 158 SD MET A 11 -2.461 -2.417 -3.598 1.00 0.00 S ATOM 159 CE MET A 11 -1.744 -3.828 -2.758 1.00 0.00 C ATOM 0 H MET A 11 -3.475 -1.485 0.705 1.00 0.00 H new ATOM 0 HA MET A 11 -1.348 0.251 -0.406 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.723 -1.153 -1.586 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.323 0.430 -2.223 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.409 -0.297 -3.236 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.025 -1.431 -1.956 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.042 -4.745 -3.267 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.657 -3.744 -2.768 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.096 -3.855 -1.727 1.00 0.00 H new ATOM 169 N GLN A 12 -2.492 2.351 0.206 1.00 0.00 N ATOM 170 CA GLN A 12 -3.113 3.594 0.650 1.00 0.00 C ATOM 171 C GLN A 12 -2.964 4.683 -0.408 1.00 0.00 C ATOM 172 O GLN A 12 -1.862 4.950 -0.887 1.00 0.00 O ATOM 173 CB GLN A 12 -2.491 4.058 1.966 1.00 0.00 C ATOM 174 CG GLN A 12 -0.974 4.132 1.929 1.00 0.00 C ATOM 175 CD GLN A 12 -0.410 5.074 2.976 1.00 0.00 C ATOM 176 OE1 GLN A 12 0.521 5.833 2.707 1.00 0.00 O ATOM 177 NE2 GLN A 12 -0.974 5.030 4.177 1.00 0.00 N ATOM 0 H GLN A 12 -1.508 2.438 -0.048 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.175 3.405 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.888 5.041 2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.794 3.377 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.561 3.135 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.654 4.460 0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.744 4.385 4.356 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.638 5.641 4.921 1.00 0.00 H new ATOM 186 N MET A 13 -4.080 5.308 -0.766 1.00 0.00 N ATOM 187 CA MET A 13 -4.072 6.370 -1.767 1.00 0.00 C ATOM 188 C MET A 13 -3.259 7.567 -1.285 1.00 0.00 C ATOM 189 O MET A 13 -3.186 7.838 -0.088 1.00 0.00 O ATOM 190 CB MET A 13 -5.503 6.807 -2.087 1.00 0.00 C ATOM 191 CG MET A 13 -6.258 7.346 -0.882 1.00 0.00 C ATOM 192 SD MET A 13 -8.023 6.984 -0.950 1.00 0.00 S ATOM 193 CE MET A 13 -8.036 5.266 -0.447 1.00 0.00 C ATOM 0 H MET A 13 -5.000 5.099 -0.379 1.00 0.00 H new ATOM 0 HA MET A 13 -3.607 5.979 -2.672 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.475 7.574 -2.861 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.050 5.959 -2.498 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.838 6.916 0.027 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.114 8.425 -0.821 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.062 4.897 -0.440 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.443 4.677 -1.147 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.611 5.176 0.553 1.00 0.00 H new ATOM 203 N LEU A 14 -2.648 8.278 -2.227 1.00 0.00 N ATOM 204 CA LEU A 14 -1.839 9.446 -1.899 1.00 0.00 C ATOM 205 C LEU A 14 -2.586 10.734 -2.225 1.00 0.00 C ATOM 206 O LEU A 14 -3.626 10.711 -2.886 1.00 0.00 O ATOM 207 CB LEU A 14 -0.514 9.406 -2.660 1.00 0.00 C ATOM 208 CG LEU A 14 0.252 8.085 -2.560 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.109 7.869 -3.798 1.00 0.00 C ATOM 210 CD2 LEU A 14 1.110 8.062 -1.304 1.00 0.00 C ATOM 0 H LEU A 14 -2.698 8.066 -3.223 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.636 9.426 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.710 9.616 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.125 10.208 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.470 7.271 -2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.646 6.925 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.471 7.841 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.825 8.686 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.648 7.116 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.825 8.884 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.473 8.169 -0.426 1.00 0.00 H new ATOM 222 N ARG A 15 -2.052 11.858 -1.758 1.00 0.00 N ATOM 223 CA ARG A 15 -2.668 13.156 -1.999 1.00 0.00 C ATOM 224 C ARG A 15 -2.758 13.445 -3.495 1.00 0.00 C ATOM 225 O ARG A 15 -3.677 14.125 -3.952 1.00 0.00 O ATOM 226 CB ARG A 15 -1.872 14.260 -1.301 1.00 0.00 C ATOM 227 CG ARG A 15 -0.413 14.316 -1.721 1.00 0.00 C ATOM 228 CD ARG A 15 0.384 15.266 -0.843 1.00 0.00 C ATOM 229 NE ARG A 15 0.163 15.013 0.579 1.00 0.00 N ATOM 230 CZ ARG A 15 0.446 15.890 1.541 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.962 17.074 1.239 1.00 0.00 N ATOM 232 NH2 ARG A 15 0.213 15.578 2.810 1.00 0.00 N ATOM 0 H ARG A 15 -1.193 11.895 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.678 13.133 -1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.339 15.222 -1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.926 14.109 -0.223 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.021 13.318 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.345 14.636 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.445 15.164 -1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.106 16.294 -1.076 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.231 14.112 0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.144 17.318 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.176 17.741 1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.182 14.668 3.047 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.429 16.248 3.548 1.00 0.00 H new ATOM 246 N SER A 16 -1.797 12.925 -4.252 1.00 0.00 N ATOM 247 CA SER A 16 -1.767 13.127 -5.696 1.00 0.00 C ATOM 248 C SER A 16 -2.884 12.342 -6.377 1.00 0.00 C ATOM 249 O SER A 16 -3.429 12.776 -7.393 1.00 0.00 O ATOM 250 CB SER A 16 -0.411 12.705 -6.263 1.00 0.00 C ATOM 251 OG SER A 16 0.509 13.784 -6.244 1.00 0.00 O ATOM 0 H SER A 16 -1.029 12.361 -3.889 1.00 0.00 H new ATOM 0 HA SER A 16 -1.920 14.188 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.013 11.874 -5.681 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.536 12.348 -7.285 1.00 0.00 H new ATOM 0 HG SER A 16 1.368 13.488 -6.610 1.00 0.00 H new ATOM 257 N GLY A 17 -3.218 11.187 -5.814 1.00 0.00 N ATOM 258 CA GLY A 17 -4.268 10.361 -6.381 1.00 0.00 C ATOM 259 C GLY A 17 -3.849 8.911 -6.528 1.00 0.00 C ATOM 260 O GLY A 17 -4.685 8.008 -6.475 1.00 0.00 O ATOM 0 H GLY A 17 -2.780 10.807 -4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.153 10.418 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.549 10.756 -7.357 1.00 0.00 H new ATOM 264 N GLN A 18 -2.553 8.686 -6.715 1.00 0.00 N ATOM 265 CA GLN A 18 -2.024 7.336 -6.870 1.00 0.00 C ATOM 266 C GLN A 18 -2.237 6.518 -5.600 1.00 0.00 C ATOM 267 O GLN A 18 -2.849 6.990 -4.642 1.00 0.00 O ATOM 268 CB GLN A 18 -0.536 7.385 -7.218 1.00 0.00 C ATOM 269 CG GLN A 18 -0.233 8.164 -8.488 1.00 0.00 C ATOM 270 CD GLN A 18 -0.808 7.506 -9.726 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.087 6.868 -10.496 1.00 0.00 O ATOM 272 NE2 GLN A 18 -2.112 7.655 -9.926 1.00 0.00 N ATOM 0 H GLN A 18 -1.849 9.422 -6.763 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.563 6.853 -7.685 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.008 7.835 -6.387 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.164 6.367 -7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.636 9.172 -8.396 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.847 8.262 -8.601 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.672 8.191 -9.263 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.554 7.233 -10.743 1.00 0.00 H new ATOM 281 N CYS A 19 -1.724 5.293 -5.599 1.00 0.00 N ATOM 282 CA CYS A 19 -1.855 4.409 -4.446 1.00 0.00 C ATOM 283 C CYS A 19 -0.534 3.708 -4.144 1.00 0.00 C ATOM 284 O CYS A 19 -0.067 2.881 -4.926 1.00 0.00 O ATOM 285 CB CYS A 19 -2.952 3.372 -4.694 1.00 0.00 C ATOM 286 SG CYS A 19 -3.933 2.959 -3.216 1.00 0.00 S ATOM 0 H CYS A 19 -1.213 4.889 -6.384 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.128 5.017 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.622 3.746 -5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.495 2.461 -5.080 1.00 0.00 H new ATOM 291 N VAL A 20 0.061 4.046 -3.004 1.00 0.00 N ATOM 292 CA VAL A 20 1.327 3.447 -2.600 1.00 0.00 C ATOM 293 C VAL A 20 1.108 2.338 -1.575 1.00 0.00 C ATOM 294 O VAL A 20 0.188 2.405 -0.759 1.00 0.00 O ATOM 295 CB VAL A 20 2.282 4.502 -2.008 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.680 5.134 -0.760 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.639 3.888 -1.701 1.00 0.00 C ATOM 0 H VAL A 20 -0.313 4.730 -2.346 1.00 0.00 H new ATOM 0 HA VAL A 20 1.779 3.023 -3.497 1.00 0.00 H new ATOM 0 HB VAL A 20 2.425 5.287 -2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.371 5.876 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.737 5.617 -1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.501 4.362 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.297 4.650 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.518 3.079 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.076 3.494 -2.618 1.00 0.00 H new ATOM 307 N ALA A 21 1.958 1.317 -1.625 1.00 0.00 N ATOM 308 CA ALA A 21 1.857 0.194 -0.701 1.00 0.00 C ATOM 309 C ALA A 21 2.620 0.472 0.590 1.00 0.00 C ATOM 310 O ALA A 21 3.628 1.179 0.585 1.00 0.00 O ATOM 311 CB ALA A 21 2.374 -1.076 -1.359 1.00 0.00 C ATOM 0 H ALA A 21 2.724 1.245 -2.295 1.00 0.00 H new ATOM 0 HA ALA A 21 0.806 0.058 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.293 -1.907 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.782 -1.292 -2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.418 -0.940 -1.642 1.00 0.00 H new ATOM 317 N THR A 22 2.134 -0.088 1.691 1.00 0.00 N ATOM 318 CA THR A 22 2.771 0.100 2.989 1.00 0.00 C ATOM 319 C THR A 22 3.816 -0.983 3.243 1.00 0.00 C ATOM 320 O THR A 22 3.584 -1.918 4.010 1.00 0.00 O ATOM 321 CB THR A 22 1.722 0.088 4.105 1.00 0.00 C ATOM 322 OG1 THR A 22 0.548 -0.584 3.683 1.00 0.00 O ATOM 323 CG2 THR A 22 1.320 1.474 4.561 1.00 0.00 C ATOM 0 H THR A 22 1.301 -0.676 1.711 1.00 0.00 H new ATOM 0 HA THR A 22 3.271 1.068 2.983 1.00 0.00 H new ATOM 0 HB THR A 22 2.193 -0.430 4.940 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.109 -0.582 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.575 1.395 5.352 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.196 2.001 4.939 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.899 2.026 3.720 1.00 0.00 H new ATOM 331 N THR A 23 4.966 -0.851 2.591 1.00 0.00 N ATOM 332 CA THR A 23 6.048 -1.818 2.745 1.00 0.00 C ATOM 333 C THR A 23 7.394 -1.113 2.871 1.00 0.00 C ATOM 334 O THR A 23 8.409 -1.595 2.370 1.00 0.00 O ATOM 335 CB THR A 23 6.073 -2.779 1.555 1.00 0.00 C ATOM 336 OG1 THR A 23 7.111 -3.731 1.703 1.00 0.00 O ATOM 337 CG2 THR A 23 6.275 -2.082 0.227 1.00 0.00 C ATOM 0 H THR A 23 5.173 -0.084 1.951 1.00 0.00 H new ATOM 0 HA THR A 23 5.868 -2.385 3.658 1.00 0.00 H new ATOM 0 HB THR A 23 5.094 -3.259 1.549 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.961 -3.267 1.852 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.283 -2.821 -0.574 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.463 -1.374 0.060 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.225 -1.548 0.237 1.00 0.00 H new ATOM 345 N GLU A 24 7.394 0.034 3.544 1.00 0.00 N ATOM 346 CA GLU A 24 8.616 0.808 3.737 1.00 0.00 C ATOM 347 C GLU A 24 9.558 0.110 4.717 1.00 0.00 C ATOM 348 O GLU A 24 10.731 -0.108 4.412 1.00 0.00 O ATOM 349 CB GLU A 24 8.279 2.213 4.241 1.00 0.00 C ATOM 350 CG GLU A 24 8.365 3.282 3.164 1.00 0.00 C ATOM 351 CD GLU A 24 7.840 4.625 3.633 1.00 0.00 C ATOM 352 OE1 GLU A 24 6.646 4.704 3.991 1.00 0.00 O ATOM 353 OE2 GLU A 24 8.623 5.599 3.642 1.00 0.00 O ATOM 0 H GLU A 24 6.562 0.448 3.965 1.00 0.00 H new ATOM 0 HA GLU A 24 9.122 0.887 2.775 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.272 2.209 4.657 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.959 2.472 5.053 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.402 3.392 2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.798 2.959 2.291 1.00 0.00 H new ATOM 360 N PRO A 25 9.055 -0.251 5.912 1.00 0.00 N ATOM 361 CA PRO A 25 9.862 -0.927 6.934 1.00 0.00 C ATOM 362 C PRO A 25 10.589 -2.152 6.384 1.00 0.00 C ATOM 363 O PRO A 25 10.119 -2.790 5.442 1.00 0.00 O ATOM 364 CB PRO A 25 8.830 -1.344 7.983 1.00 0.00 C ATOM 365 CG PRO A 25 7.713 -0.371 7.823 1.00 0.00 C ATOM 366 CD PRO A 25 7.667 -0.030 6.359 1.00 0.00 C ATOM 0 HA PRO A 25 10.649 -0.281 7.324 1.00 0.00 H new ATOM 0 HB2 PRO A 25 8.491 -2.367 7.820 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.249 -1.304 8.988 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.768 -0.804 8.153 1.00 0.00 H new ATOM 0 HG3 PRO A 25 7.883 0.521 8.426 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.965 -0.667 5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 25 7.352 1.001 6.196 1.00 0.00 H new ATOM 374 N PRO A 26 11.751 -2.498 6.968 1.00 0.00 N ATOM 375 CA PRO A 26 12.541 -3.653 6.528 1.00 0.00 C ATOM 376 C PRO A 26 11.901 -4.978 6.930 1.00 0.00 C ATOM 377 O PRO A 26 11.522 -5.170 8.086 1.00 0.00 O ATOM 378 CB PRO A 26 13.874 -3.462 7.251 1.00 0.00 C ATOM 379 CG PRO A 26 13.529 -2.692 8.478 1.00 0.00 C ATOM 380 CD PRO A 26 12.384 -1.791 8.097 1.00 0.00 C ATOM 0 HA PRO A 26 12.631 -3.699 5.443 1.00 0.00 H new ATOM 0 HB2 PRO A 26 14.331 -4.420 7.500 1.00 0.00 H new ATOM 0 HB3 PRO A 26 14.587 -2.920 6.630 1.00 0.00 H new ATOM 0 HG2 PRO A 26 13.245 -3.361 9.291 1.00 0.00 H new ATOM 0 HG3 PRO A 26 14.383 -2.111 8.827 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.689 -1.653 8.925 1.00 0.00 H new ATOM 0 HD3 PRO A 26 12.733 -0.800 7.806 1.00 0.00 H new ATOM 388 N PHE A 27 11.782 -5.887 5.969 1.00 0.00 N ATOM 389 CA PHE A 27 11.189 -7.194 6.223 1.00 0.00 C ATOM 390 C PHE A 27 12.267 -8.270 6.331 1.00 0.00 C ATOM 391 O PHE A 27 12.466 -9.057 5.406 1.00 0.00 O ATOM 392 CB PHE A 27 10.200 -7.552 5.112 1.00 0.00 C ATOM 393 CG PHE A 27 8.767 -7.288 5.475 1.00 0.00 C ATOM 394 CD1 PHE A 27 8.267 -7.685 6.706 1.00 0.00 C ATOM 395 CD2 PHE A 27 7.921 -6.642 4.589 1.00 0.00 C ATOM 396 CE1 PHE A 27 6.948 -7.443 7.044 1.00 0.00 C ATOM 397 CE2 PHE A 27 6.602 -6.397 4.921 1.00 0.00 C ATOM 398 CZ PHE A 27 6.115 -6.798 6.149 1.00 0.00 C ATOM 0 H PHE A 27 12.088 -5.743 5.007 1.00 0.00 H new ATOM 0 HA PHE A 27 10.655 -7.146 7.172 1.00 0.00 H new ATOM 0 HB2 PHE A 27 10.450 -6.983 4.217 1.00 0.00 H new ATOM 0 HB3 PHE A 27 10.314 -8.607 4.861 1.00 0.00 H new ATOM 0 HD1 PHE A 27 8.915 -8.189 7.408 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.297 -6.326 3.627 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.569 -7.757 8.005 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.953 -5.892 4.221 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.084 -6.608 6.410 1.00 0.00 H new ATOM 408 N ASP A 28 12.957 -8.296 7.466 1.00 0.00 N ATOM 409 CA ASP A 28 14.013 -9.275 7.696 1.00 0.00 C ATOM 410 C ASP A 28 13.791 -10.014 9.014 1.00 0.00 C ATOM 411 O ASP A 28 13.398 -9.412 10.013 1.00 0.00 O ATOM 412 CB ASP A 28 15.380 -8.587 7.705 1.00 0.00 C ATOM 413 CG ASP A 28 16.143 -8.801 6.411 1.00 0.00 C ATOM 414 OD1 ASP A 28 16.115 -9.933 5.885 1.00 0.00 O ATOM 415 OD2 ASP A 28 16.768 -7.835 5.925 1.00 0.00 O ATOM 0 H ASP A 28 12.804 -7.651 8.241 1.00 0.00 H new ATOM 0 HA ASP A 28 13.986 -10.002 6.884 1.00 0.00 H new ATOM 0 HB2 ASP A 28 15.245 -7.518 7.872 1.00 0.00 H new ATOM 0 HB3 ASP A 28 15.970 -8.968 8.539 1.00 0.00 H new ATOM 420 N PRO A 29 14.039 -11.337 9.038 1.00 0.00 N ATOM 421 CA PRO A 29 13.863 -12.150 10.243 1.00 0.00 C ATOM 422 C PRO A 29 14.994 -11.955 11.246 1.00 0.00 C ATOM 423 O PRO A 29 14.803 -12.110 12.451 1.00 0.00 O ATOM 424 CB PRO A 29 13.869 -13.578 9.700 1.00 0.00 C ATOM 425 CG PRO A 29 14.725 -13.511 8.482 1.00 0.00 C ATOM 426 CD PRO A 29 14.511 -12.142 7.893 1.00 0.00 C ATOM 0 HA PRO A 29 12.956 -11.887 10.788 1.00 0.00 H new ATOM 0 HB2 PRO A 29 14.273 -14.279 10.431 1.00 0.00 H new ATOM 0 HB3 PRO A 29 12.861 -13.915 9.459 1.00 0.00 H new ATOM 0 HG2 PRO A 29 15.774 -13.667 8.734 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.450 -14.289 7.770 1.00 0.00 H new ATOM 0 HD2 PRO A 29 15.432 -11.739 7.473 1.00 0.00 H new ATOM 0 HD3 PRO A 29 13.776 -12.163 7.088 1.00 0.00 H new ATOM 434 N ASP A 30 16.174 -11.613 10.737 1.00 0.00 N ATOM 435 CA ASP A 30 17.339 -11.395 11.588 1.00 0.00 C ATOM 436 C ASP A 30 17.404 -9.950 12.068 1.00 0.00 C ATOM 437 O ASP A 30 17.933 -9.666 13.142 1.00 0.00 O ATOM 438 CB ASP A 30 18.621 -11.751 10.832 1.00 0.00 C ATOM 439 CG ASP A 30 18.697 -11.087 9.470 1.00 0.00 C ATOM 440 OD1 ASP A 30 17.845 -10.221 9.183 1.00 0.00 O ATOM 441 OD2 ASP A 30 19.610 -11.434 8.691 1.00 0.00 O ATOM 0 H ASP A 30 16.348 -11.481 9.741 1.00 0.00 H new ATOM 0 HA ASP A 30 17.245 -12.042 12.460 1.00 0.00 H new ATOM 0 HB2 ASP A 30 19.484 -11.452 11.427 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.678 -12.833 10.709 1.00 0.00 H new ATOM 446 N SER A 31 16.861 -9.038 11.266 1.00 0.00 N ATOM 447 CA SER A 31 16.858 -7.621 11.612 1.00 0.00 C ATOM 448 C SER A 31 18.283 -7.084 11.718 1.00 0.00 C ATOM 449 O SER A 31 18.813 -6.913 12.816 1.00 0.00 O ATOM 450 CB SER A 31 16.116 -7.396 12.930 1.00 0.00 C ATOM 451 OG SER A 31 14.742 -7.135 12.704 1.00 0.00 O ATOM 0 H SER A 31 16.418 -9.255 10.373 1.00 0.00 H new ATOM 0 HA SER A 31 16.343 -7.080 10.818 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.223 -8.275 13.565 1.00 0.00 H new ATOM 0 HB3 SER A 31 16.565 -6.559 13.465 1.00 0.00 H new ATOM 0 HG SER A 31 14.290 -6.996 13.562 1.00 0.00 H new ATOM 457 N TYR A 32 18.898 -6.823 10.570 1.00 0.00 N ATOM 458 CA TYR A 32 20.261 -6.307 10.532 1.00 0.00 C ATOM 459 C TYR A 32 20.484 -5.449 9.290 1.00 0.00 C ATOM 460 O TYR A 32 20.658 -4.222 9.443 1.00 0.00 O ATOM 461 CB TYR A 32 21.265 -7.461 10.557 1.00 0.00 C ATOM 462 CG TYR A 32 22.709 -7.011 10.547 1.00 0.00 C ATOM 463 CD1 TYR A 32 23.228 -6.254 11.591 1.00 0.00 C ATOM 464 CD2 TYR A 32 23.553 -7.341 9.495 1.00 0.00 C ATOM 465 CE1 TYR A 32 24.546 -5.841 11.586 1.00 0.00 C ATOM 466 CE2 TYR A 32 24.872 -6.932 9.482 1.00 0.00 C ATOM 467 CZ TYR A 32 25.364 -6.183 10.530 1.00 0.00 C ATOM 468 OH TYR A 32 26.678 -5.772 10.520 1.00 0.00 O ATOM 469 OXT TYR A 32 20.485 -6.013 8.175 1.00 0.00 O ATOM 0 H TYR A 32 18.474 -6.960 9.653 1.00 0.00 H new ATOM 0 HA TYR A 32 20.412 -5.683 11.413 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.088 -8.065 11.447 1.00 0.00 H new ATOM 0 HB3 TYR A 32 21.088 -8.104 9.695 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.590 -5.984 12.420 1.00 0.00 H new ATOM 0 HD2 TYR A 32 23.171 -7.928 8.673 1.00 0.00 H new ATOM 0 HE1 TYR A 32 24.934 -5.253 12.405 1.00 0.00 H new ATOM 0 HE2 TYR A 32 25.515 -7.197 8.656 1.00 0.00 H new ATOM 0 HH TYR A 32 27.116 -6.098 9.706 1.00 0.00 H new TER 479 TYR A 32