USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 284 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 SER OG : rot 32:sc= 0.0956 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.499 K(o=-0.5,f=-3.3!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -4.74! C(o=-4.7!,f=-7.5!) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.975 USER MOD Single : A 25 GLN : amide:sc= -12! C(o=-12!,f=-12!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA GLY A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C GLY A 1 2.748 -1.353 -1.480 1.00 0.00 C ATOM 4 O GLY A 1 3.951 -1.416 -1.727 1.00 0.00 O ATOM 0 H1 GLY A 1 0.877 0.929 0.136 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.591 -0.736 -0.036 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.970 -0.192 0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.404 0.225 -2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.827 0.787 -1.220 1.00 0.00 H new ATOM 8 N SER A 2 1.943 -2.402 -1.394 1.00 0.00 N ATOM 9 CA SER A 2 2.447 -3.750 -1.593 1.00 0.00 C ATOM 10 C SER A 2 1.302 -4.759 -1.485 1.00 0.00 C ATOM 11 O SER A 2 0.571 -4.770 -0.496 1.00 0.00 O ATOM 12 CB SER A 2 3.545 -4.084 -0.581 1.00 0.00 C ATOM 13 OG SER A 2 3.082 -3.977 0.763 1.00 0.00 O ATOM 0 H SER A 2 0.945 -2.345 -1.189 1.00 0.00 H new ATOM 0 HA SER A 2 2.881 -3.808 -2.591 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.908 -5.096 -0.760 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.390 -3.412 -0.728 1.00 0.00 H new ATOM 0 HG SER A 2 2.131 -4.210 0.801 1.00 0.00 H new ATOM 19 N SER A 3 1.180 -5.581 -2.517 1.00 0.00 N ATOM 20 CA SER A 3 0.136 -6.591 -2.550 1.00 0.00 C ATOM 21 C SER A 3 -1.238 -5.926 -2.454 1.00 0.00 C ATOM 22 O SER A 3 -1.884 -5.975 -1.408 1.00 0.00 O ATOM 23 CB SER A 3 0.315 -7.606 -1.418 1.00 0.00 C ATOM 24 OG SER A 3 1.142 -8.699 -1.807 1.00 0.00 O ATOM 0 H SER A 3 1.787 -5.568 -3.337 1.00 0.00 H new ATOM 0 HA SER A 3 0.208 -7.127 -3.497 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.753 -7.110 -0.552 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.661 -7.981 -1.110 1.00 0.00 H new ATOM 0 HG SER A 3 1.233 -9.323 -1.057 1.00 0.00 H new ATOM 30 N ARG A 4 -1.645 -5.319 -3.560 1.00 0.00 N ATOM 31 CA ARG A 4 -2.931 -4.645 -3.614 1.00 0.00 C ATOM 32 C ARG A 4 -3.909 -5.437 -4.484 1.00 0.00 C ATOM 33 O ARG A 4 -3.494 -6.205 -5.350 1.00 0.00 O ATOM 34 CB ARG A 4 -2.788 -3.230 -4.177 1.00 0.00 C ATOM 35 CG ARG A 4 -2.633 -2.205 -3.052 1.00 0.00 C ATOM 36 CD ARG A 4 -3.930 -2.068 -2.252 1.00 0.00 C ATOM 37 NE ARG A 4 -3.622 -1.901 -0.814 1.00 0.00 N ATOM 38 CZ ARG A 4 -3.115 -0.772 -0.275 1.00 0.00 C ATOM 39 NH1 ARG A 4 -2.854 0.301 -1.051 1.00 0.00 N ATOM 40 NH2 ARG A 4 -2.879 -0.733 1.023 1.00 0.00 N ATOM 0 H ARG A 4 -1.107 -5.280 -4.425 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.315 -4.581 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.922 -3.184 -4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.663 -2.984 -4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.823 -2.508 -2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.357 -1.238 -3.472 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.500 -1.212 -2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.553 -2.950 -2.399 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.804 -2.688 -0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.040 0.263 -2.053 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.471 1.150 -0.635 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.080 -1.548 1.603 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.496 0.112 1.447 1.00 0.00 H new ATOM 53 N CYS A 5 -5.190 -5.221 -4.224 1.00 0.00 N ATOM 54 CA CYS A 5 -6.231 -5.905 -4.973 1.00 0.00 C ATOM 55 C CYS A 5 -7.589 -5.460 -4.425 1.00 0.00 C ATOM 56 O CYS A 5 -8.258 -6.217 -3.726 1.00 0.00 O ATOM 57 CB CYS A 5 -6.063 -7.424 -4.916 1.00 0.00 C ATOM 58 SG CYS A 5 -7.436 -8.376 -5.664 1.00 0.00 S ATOM 0 H CYS A 5 -5.531 -4.582 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.160 -5.637 -6.027 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.136 -7.692 -5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.956 -7.725 -3.874 1.00 0.00 H new ATOM 63 N PRO A 6 -7.964 -4.199 -4.773 1.00 0.00 N ATOM 64 CA PRO A 6 -9.229 -3.644 -4.324 1.00 0.00 C ATOM 65 C PRO A 6 -10.399 -4.245 -5.105 1.00 0.00 C ATOM 66 O PRO A 6 -10.195 -5.005 -6.050 1.00 0.00 O ATOM 67 CB PRO A 6 -9.092 -2.143 -4.521 1.00 0.00 C ATOM 68 CG PRO A 6 -7.944 -1.954 -5.500 1.00 0.00 C ATOM 69 CD PRO A 6 -7.196 -3.273 -5.601 1.00 0.00 C ATOM 0 HA PRO A 6 -9.444 -3.877 -3.281 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -10.014 -1.715 -4.913 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.885 -1.642 -3.575 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.321 -1.653 -6.477 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.277 -1.162 -5.158 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.140 -3.618 -6.633 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.172 -3.176 -5.241 1.00 0.00 H new ATOM 77 N PRO A 7 -11.633 -3.873 -4.669 1.00 0.00 N ATOM 78 CA PRO A 7 -12.836 -4.367 -5.317 1.00 0.00 C ATOM 79 C PRO A 7 -13.062 -3.669 -6.660 1.00 0.00 C ATOM 80 O PRO A 7 -13.060 -2.442 -6.733 1.00 0.00 O ATOM 81 CB PRO A 7 -13.953 -4.110 -4.319 1.00 0.00 C ATOM 82 CG PRO A 7 -13.417 -3.068 -3.351 1.00 0.00 C ATOM 83 CD PRO A 7 -11.913 -2.975 -3.553 1.00 0.00 C ATOM 0 HA PRO A 7 -12.776 -5.427 -5.564 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -14.851 -3.750 -4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.226 -5.026 -3.795 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.887 -2.101 -3.532 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.648 -3.347 -2.323 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.606 -1.954 -3.780 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.373 -3.278 -2.656 1.00 0.00 H new ATOM 91 N GLY A 8 -13.251 -4.483 -7.688 1.00 0.00 N ATOM 92 CA GLY A 8 -13.478 -3.959 -9.025 1.00 0.00 C ATOM 93 C GLY A 8 -13.663 -5.094 -10.034 1.00 0.00 C ATOM 94 O GLY A 8 -12.731 -5.449 -10.753 1.00 0.00 O ATOM 0 H GLY A 8 -13.252 -5.501 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -14.361 -3.321 -9.024 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.635 -3.336 -9.323 1.00 0.00 H new ATOM 98 N GLN A 9 -14.874 -5.632 -10.055 1.00 0.00 N ATOM 99 CA GLN A 9 -15.194 -6.719 -10.964 1.00 0.00 C ATOM 100 C GLN A 9 -16.434 -6.372 -11.791 1.00 0.00 C ATOM 101 O GLN A 9 -17.173 -7.260 -12.211 1.00 0.00 O ATOM 102 CB GLN A 9 -15.394 -8.030 -10.202 1.00 0.00 C ATOM 103 CG GLN A 9 -15.060 -9.234 -11.085 1.00 0.00 C ATOM 104 CD GLN A 9 -16.252 -10.188 -11.186 1.00 0.00 C ATOM 105 OE1 GLN A 9 -17.307 -9.966 -10.615 1.00 0.00 O ATOM 106 NE2 GLN A 9 -16.026 -11.259 -11.942 1.00 0.00 N ATOM 0 H GLN A 9 -15.645 -5.335 -9.457 1.00 0.00 H new ATOM 0 HA GLN A 9 -14.354 -6.856 -11.644 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -14.761 -8.039 -9.314 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -16.426 -8.101 -9.859 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -14.778 -8.892 -12.081 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -14.200 -9.763 -10.674 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -15.119 -11.384 -12.392 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -16.760 -11.956 -12.072 1.00 0.00 H new ATOM 115 N PHE A 10 -16.622 -5.077 -12.001 1.00 0.00 N ATOM 116 CA PHE A 10 -17.759 -4.601 -12.770 1.00 0.00 C ATOM 117 C PHE A 10 -17.721 -5.146 -14.200 1.00 0.00 C ATOM 118 O PHE A 10 -17.109 -6.182 -14.457 1.00 0.00 O ATOM 119 CB PHE A 10 -17.662 -3.075 -12.816 1.00 0.00 C ATOM 120 CG PHE A 10 -16.408 -2.553 -13.520 1.00 0.00 C ATOM 121 CD1 PHE A 10 -15.375 -3.397 -13.784 1.00 0.00 C ATOM 122 CD2 PHE A 10 -16.326 -1.244 -13.881 1.00 0.00 C ATOM 123 CE1 PHE A 10 -14.211 -2.912 -14.437 1.00 0.00 C ATOM 124 CE2 PHE A 10 -15.162 -0.759 -14.534 1.00 0.00 C ATOM 125 CZ PHE A 10 -14.129 -1.604 -14.798 1.00 0.00 C ATOM 0 H PHE A 10 -16.006 -4.343 -11.652 1.00 0.00 H new ATOM 0 HA PHE A 10 -18.687 -4.936 -12.307 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -18.542 -2.680 -13.323 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -17.682 -2.689 -11.797 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -15.440 -4.436 -13.497 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -17.146 -0.574 -13.671 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.391 -3.582 -14.647 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -15.097 0.280 -14.821 1.00 0.00 H new ATOM 0 HZ PHE A 10 -13.244 -1.236 -15.295 1.00 0.00 H new ATOM 135 N ARG A 11 -18.381 -4.423 -15.092 1.00 0.00 N ATOM 136 CA ARG A 11 -18.430 -4.821 -16.489 1.00 0.00 C ATOM 137 C ARG A 11 -17.688 -3.803 -17.357 1.00 0.00 C ATOM 138 O ARG A 11 -17.870 -3.769 -18.573 1.00 0.00 O ATOM 139 CB ARG A 11 -19.875 -4.940 -16.978 1.00 0.00 C ATOM 140 CG ARG A 11 -20.153 -6.340 -17.531 1.00 0.00 C ATOM 141 CD ARG A 11 -19.632 -6.476 -18.963 1.00 0.00 C ATOM 142 NE ARG A 11 -19.651 -7.897 -19.376 1.00 0.00 N ATOM 143 CZ ARG A 11 -20.757 -8.548 -19.796 1.00 0.00 C ATOM 144 NH1 ARG A 11 -21.944 -7.910 -19.862 1.00 0.00 N ATOM 145 NH2 ARG A 11 -20.659 -9.819 -20.140 1.00 0.00 N ATOM 0 H ARG A 11 -18.886 -3.564 -14.875 1.00 0.00 H new ATOM 0 HA ARG A 11 -17.949 -5.795 -16.573 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -20.559 -4.727 -16.157 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -20.064 -4.195 -17.751 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -19.679 -7.087 -16.895 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -21.225 -6.537 -17.510 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -20.247 -5.884 -19.640 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -18.617 -6.083 -19.028 1.00 0.00 H new ATOM 0 HE ARG A 11 -18.774 -8.417 -19.341 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -22.011 -6.928 -19.594 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -22.774 -8.409 -20.180 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.758 -10.294 -20.086 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -21.484 -10.326 -20.459 1.00 0.00 H new ATOM 158 N CYS A 12 -16.866 -2.998 -16.698 1.00 0.00 N ATOM 159 CA CYS A 12 -16.096 -1.982 -17.395 1.00 0.00 C ATOM 160 C CYS A 12 -17.032 -0.823 -17.741 1.00 0.00 C ATOM 161 O CYS A 12 -17.071 -0.372 -18.885 1.00 0.00 O ATOM 162 CB CYS A 12 -15.405 -2.548 -18.637 1.00 0.00 C ATOM 163 SG CYS A 12 -13.843 -1.711 -19.095 1.00 0.00 S ATOM 0 H CYS A 12 -16.717 -3.029 -15.689 1.00 0.00 H new ATOM 0 HA CYS A 12 -15.296 -1.621 -16.748 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -15.199 -3.605 -18.471 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -16.094 -2.486 -19.479 1.00 0.00 H new ATOM 168 N SER A 13 -17.765 -0.374 -16.733 1.00 0.00 N ATOM 169 CA SER A 13 -18.699 0.724 -16.917 1.00 0.00 C ATOM 170 C SER A 13 -18.576 1.715 -15.757 1.00 0.00 C ATOM 171 O SER A 13 -19.385 2.633 -15.633 1.00 0.00 O ATOM 172 CB SER A 13 -20.136 0.212 -17.028 1.00 0.00 C ATOM 173 OG SER A 13 -20.720 0.529 -18.288 1.00 0.00 O ATOM 0 H SER A 13 -17.731 -0.751 -15.786 1.00 0.00 H new ATOM 0 HA SER A 13 -18.451 1.232 -17.849 1.00 0.00 H new ATOM 0 HB2 SER A 13 -20.148 -0.868 -16.885 1.00 0.00 H new ATOM 0 HB3 SER A 13 -20.738 0.646 -16.230 1.00 0.00 H new ATOM 0 HG SER A 13 -21.637 0.184 -18.320 1.00 0.00 H new ATOM 179 N GLU A 14 -17.558 1.495 -14.938 1.00 0.00 N ATOM 180 CA GLU A 14 -17.320 2.357 -13.793 1.00 0.00 C ATOM 181 C GLU A 14 -16.142 1.832 -12.969 1.00 0.00 C ATOM 182 O GLU A 14 -16.224 0.756 -12.378 1.00 0.00 O ATOM 183 CB GLU A 14 -18.578 2.485 -12.931 1.00 0.00 C ATOM 184 CG GLU A 14 -19.259 1.127 -12.750 1.00 0.00 C ATOM 185 CD GLU A 14 -20.653 1.289 -12.141 1.00 0.00 C ATOM 186 OE1 GLU A 14 -21.373 2.238 -12.486 1.00 0.00 O ATOM 187 OE2 GLU A 14 -20.981 0.385 -11.282 1.00 0.00 O ATOM 0 H GLU A 14 -16.889 0.733 -15.045 1.00 0.00 H new ATOM 0 HA GLU A 14 -17.068 3.352 -14.159 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -18.315 2.897 -11.957 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -19.272 3.185 -13.396 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -19.336 0.623 -13.714 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -18.649 0.493 -12.107 1.00 0.00 H new ATOM 195 N PRO A 15 -15.045 2.636 -12.957 1.00 0.00 N ATOM 196 CA PRO A 15 -13.853 2.263 -12.216 1.00 0.00 C ATOM 197 C PRO A 15 -14.057 2.461 -10.712 1.00 0.00 C ATOM 198 O PRO A 15 -14.165 3.591 -10.240 1.00 0.00 O ATOM 199 CB PRO A 15 -12.747 3.137 -12.784 1.00 0.00 C ATOM 200 CG PRO A 15 -13.446 4.287 -13.491 1.00 0.00 C ATOM 201 CD PRO A 15 -14.912 3.916 -13.645 1.00 0.00 C ATOM 0 HA PRO A 15 -13.604 1.207 -12.324 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.094 3.504 -11.992 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.122 2.574 -13.477 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -13.343 5.208 -12.916 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.993 4.468 -14.466 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -15.560 4.672 -13.203 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -15.191 3.832 -14.695 1.00 0.00 H new ATOM 209 N PRO A 16 -14.106 1.313 -9.983 1.00 0.00 N ATOM 210 CA PRO A 16 -14.296 1.349 -8.543 1.00 0.00 C ATOM 211 C PRO A 16 -13.014 1.788 -7.832 1.00 0.00 C ATOM 212 O PRO A 16 -12.976 2.849 -7.212 1.00 0.00 O ATOM 213 CB PRO A 16 -14.731 -0.058 -8.169 1.00 0.00 C ATOM 214 CG PRO A 16 -14.322 -0.945 -9.333 1.00 0.00 C ATOM 215 CD PRO A 16 -13.982 -0.043 -10.509 1.00 0.00 C ATOM 0 HA PRO A 16 -15.045 2.078 -8.235 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -14.253 -0.382 -7.245 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.807 -0.103 -8.003 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.463 -1.559 -9.062 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -15.131 -1.627 -9.596 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.974 -0.235 -10.877 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -14.663 -0.208 -11.344 1.00 0.00 H new ATOM 223 N GLY A 17 -11.995 0.948 -7.945 1.00 0.00 N ATOM 224 CA GLY A 17 -10.715 1.235 -7.321 1.00 0.00 C ATOM 225 C GLY A 17 -9.556 0.795 -8.218 1.00 0.00 C ATOM 226 O GLY A 17 -9.035 -0.309 -8.067 1.00 0.00 O ATOM 0 H GLY A 17 -12.030 0.068 -8.460 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.637 2.303 -7.118 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.651 0.722 -6.361 1.00 0.00 H new ATOM 230 N ALA A 18 -9.187 1.681 -9.131 1.00 0.00 N ATOM 231 CA ALA A 18 -8.099 1.397 -10.052 1.00 0.00 C ATOM 232 C ALA A 18 -6.957 0.721 -9.292 1.00 0.00 C ATOM 233 O ALA A 18 -6.546 1.192 -8.233 1.00 0.00 O ATOM 234 CB ALA A 18 -7.658 2.693 -10.736 1.00 0.00 C ATOM 0 H ALA A 18 -9.622 2.596 -9.253 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.426 0.711 -10.833 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.842 2.480 -11.427 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.498 3.118 -11.286 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.320 3.405 -9.983 1.00 0.00 H new ATOM 240 N HIS A 19 -6.475 -0.374 -9.863 1.00 0.00 N ATOM 241 CA HIS A 19 -5.388 -1.119 -9.253 1.00 0.00 C ATOM 242 C HIS A 19 -5.060 -2.343 -10.111 1.00 0.00 C ATOM 243 O HIS A 19 -5.554 -3.439 -9.851 1.00 0.00 O ATOM 244 CB HIS A 19 -5.724 -1.484 -7.805 1.00 0.00 C ATOM 245 CG HIS A 19 -4.833 -0.821 -6.782 1.00 0.00 C ATOM 246 ND1 HIS A 19 -5.179 0.352 -6.134 1.00 0.00 N ATOM 247 CD2 HIS A 19 -3.607 -1.179 -6.302 1.00 0.00 C ATOM 248 CE1 HIS A 19 -4.198 0.677 -5.305 1.00 0.00 C ATOM 249 NE2 HIS A 19 -3.225 -0.273 -5.410 1.00 0.00 N ATOM 0 H HIS A 19 -6.818 -0.762 -10.742 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.494 -0.496 -9.212 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -6.759 -1.209 -7.603 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.653 -2.565 -7.688 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -6.043 0.877 -6.271 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.043 -2.051 -6.598 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.173 1.542 -4.659 1.00 0.00 H new ATOM 257 N GLY A 20 -4.228 -2.114 -11.117 1.00 0.00 N ATOM 258 CA GLY A 20 -3.828 -3.184 -12.015 1.00 0.00 C ATOM 259 C GLY A 20 -3.185 -4.337 -11.242 1.00 0.00 C ATOM 260 O GLY A 20 -3.007 -5.428 -11.781 1.00 0.00 O ATOM 0 H GLY A 20 -3.820 -1.204 -11.330 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.697 -3.548 -12.562 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.125 -2.800 -12.754 1.00 0.00 H new ATOM 264 N GLU A 21 -2.854 -4.056 -9.990 1.00 0.00 N ATOM 265 CA GLU A 21 -2.234 -5.057 -9.137 1.00 0.00 C ATOM 266 C GLU A 21 -3.131 -6.292 -9.030 1.00 0.00 C ATOM 267 O GLU A 21 -2.678 -7.358 -8.617 1.00 0.00 O ATOM 268 CB GLU A 21 -1.925 -4.482 -7.754 1.00 0.00 C ATOM 269 CG GLU A 21 -0.662 -5.116 -7.167 1.00 0.00 C ATOM 270 CD GLU A 21 0.357 -4.044 -6.772 1.00 0.00 C ATOM 271 OE1 GLU A 21 1.044 -3.491 -7.643 1.00 0.00 O ATOM 272 OE2 GLU A 21 0.420 -3.792 -5.508 1.00 0.00 O ATOM 0 H GLU A 21 -3.003 -3.150 -9.546 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.289 -5.357 -9.589 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.795 -3.402 -7.826 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.769 -4.658 -7.086 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.923 -5.714 -6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.218 -5.794 -7.896 1.00 0.00 H new ATOM 280 N CYS A 22 -4.387 -6.106 -9.408 1.00 0.00 N ATOM 281 CA CYS A 22 -5.351 -7.192 -9.360 1.00 0.00 C ATOM 282 C CYS A 22 -6.274 -7.070 -10.574 1.00 0.00 C ATOM 283 O CYS A 22 -6.172 -7.852 -11.517 1.00 0.00 O ATOM 284 CB CYS A 22 -6.135 -7.194 -8.045 1.00 0.00 C ATOM 285 SG CYS A 22 -7.008 -8.759 -7.675 1.00 0.00 S ATOM 0 H CYS A 22 -4.759 -5.220 -9.749 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.828 -8.148 -9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.447 -6.976 -7.228 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.865 -6.385 -8.072 1.00 0.00 H new ATOM 290 N TYR A 23 -7.155 -6.082 -10.511 1.00 0.00 N ATOM 291 CA TYR A 23 -8.095 -5.847 -11.593 1.00 0.00 C ATOM 292 C TYR A 23 -7.497 -4.912 -12.646 1.00 0.00 C ATOM 293 O TYR A 23 -6.765 -3.982 -12.312 1.00 0.00 O ATOM 294 CB TYR A 23 -9.310 -5.168 -10.957 1.00 0.00 C ATOM 295 CG TYR A 23 -10.269 -6.135 -10.259 1.00 0.00 C ATOM 296 CD1 TYR A 23 -10.821 -7.186 -10.962 1.00 0.00 C ATOM 297 CD2 TYR A 23 -10.581 -5.955 -8.927 1.00 0.00 C ATOM 298 CE1 TYR A 23 -11.724 -8.096 -10.305 1.00 0.00 C ATOM 299 CE2 TYR A 23 -11.484 -6.865 -8.270 1.00 0.00 C ATOM 300 CZ TYR A 23 -12.010 -7.890 -8.992 1.00 0.00 C ATOM 301 OH TYR A 23 -12.863 -8.750 -8.371 1.00 0.00 O ATOM 0 H TYR A 23 -7.237 -5.435 -9.727 1.00 0.00 H new ATOM 0 HA TYR A 23 -8.351 -6.784 -12.088 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.964 -4.430 -10.233 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.856 -4.625 -11.729 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.576 -7.326 -12.004 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.148 -5.132 -8.377 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.164 -8.923 -10.843 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.737 -6.736 -7.228 1.00 0.00 H new ATOM 0 HH TYR A 23 -12.974 -8.482 -7.435 1.00 0.00 H new ATOM 311 N PRO A 24 -7.839 -5.199 -13.931 1.00 0.00 N ATOM 312 CA PRO A 24 -7.344 -4.395 -15.035 1.00 0.00 C ATOM 313 C PRO A 24 -8.072 -3.052 -15.105 1.00 0.00 C ATOM 314 O PRO A 24 -7.877 -2.283 -16.045 1.00 0.00 O ATOM 315 CB PRO A 24 -7.558 -5.252 -16.272 1.00 0.00 C ATOM 316 CG PRO A 24 -8.584 -6.303 -15.879 1.00 0.00 C ATOM 317 CD PRO A 24 -8.704 -6.293 -14.364 1.00 0.00 C ATOM 0 HA PRO A 24 -6.292 -4.132 -14.926 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.916 -4.650 -17.107 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.625 -5.717 -16.591 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.548 -6.087 -16.340 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.276 -7.288 -16.231 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.735 -6.131 -14.049 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.386 -7.243 -13.935 1.00 0.00 H new ATOM 325 N GLN A 25 -8.897 -2.809 -14.096 1.00 0.00 N ATOM 326 CA GLN A 25 -9.655 -1.571 -14.031 1.00 0.00 C ATOM 327 C GLN A 25 -8.710 -0.368 -14.039 1.00 0.00 C ATOM 328 O GLN A 25 -9.146 0.767 -14.222 1.00 0.00 O ATOM 329 CB GLN A 25 -10.562 -1.548 -12.800 1.00 0.00 C ATOM 330 CG GLN A 25 -9.773 -1.171 -11.544 1.00 0.00 C ATOM 331 CD GLN A 25 -9.877 -2.267 -10.481 1.00 0.00 C ATOM 332 OE1 GLN A 25 -10.794 -3.070 -10.469 1.00 0.00 O ATOM 333 NE2 GLN A 25 -8.887 -2.254 -9.593 1.00 0.00 N ATOM 0 H GLN A 25 -9.057 -3.448 -13.318 1.00 0.00 H new ATOM 0 HA GLN A 25 -10.293 -1.512 -14.913 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.371 -0.834 -12.953 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.022 -2.527 -12.665 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -8.727 -1.009 -11.803 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -10.151 -0.232 -11.141 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.150 -1.553 -9.662 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.865 -2.945 -8.843 1.00 0.00 H new ATOM 342 N ASP A 26 -7.433 -0.658 -13.838 1.00 0.00 N ATOM 343 CA ASP A 26 -6.422 0.385 -13.819 1.00 0.00 C ATOM 344 C ASP A 26 -6.397 1.090 -15.177 1.00 0.00 C ATOM 345 O ASP A 26 -5.911 2.214 -15.288 1.00 0.00 O ATOM 346 CB ASP A 26 -5.031 -0.199 -13.564 1.00 0.00 C ATOM 347 CG ASP A 26 -4.089 0.700 -12.762 1.00 0.00 C ATOM 348 OD1 ASP A 26 -4.456 1.222 -11.699 1.00 0.00 O ATOM 349 OD2 ASP A 26 -2.917 0.859 -13.277 1.00 0.00 O ATOM 0 H ASP A 26 -7.075 -1.601 -13.687 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.672 1.082 -13.019 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.142 -1.146 -13.036 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.566 -0.422 -14.524 1.00 0.00 H new ATOM 355 N TRP A 27 -6.928 0.399 -16.176 1.00 0.00 N ATOM 356 CA TRP A 27 -6.972 0.944 -17.522 1.00 0.00 C ATOM 357 C TRP A 27 -7.972 2.103 -17.530 1.00 0.00 C ATOM 358 O TRP A 27 -7.895 2.988 -18.380 1.00 0.00 O ATOM 359 CB TRP A 27 -7.310 -0.144 -18.543 1.00 0.00 C ATOM 360 CG TRP A 27 -6.199 -1.177 -18.742 1.00 0.00 C ATOM 361 CD1 TRP A 27 -5.211 -1.498 -17.897 1.00 0.00 C ATOM 362 CD2 TRP A 27 -6.003 -2.016 -19.900 1.00 0.00 C ATOM 363 NE1 TRP A 27 -4.395 -2.479 -18.423 1.00 0.00 N ATOM 364 CE2 TRP A 27 -4.892 -2.804 -19.680 1.00 0.00 C ATOM 365 CE3 TRP A 27 -6.740 -2.106 -21.094 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -4.418 -3.738 -20.609 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -6.253 -3.044 -22.012 1.00 0.00 C ATOM 368 CH2 TRP A 27 -5.136 -3.845 -21.805 1.00 0.00 C ATOM 0 H TRP A 27 -7.331 -0.533 -16.080 1.00 0.00 H new ATOM 0 HA TRP A 27 -5.994 1.325 -17.816 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -8.217 -0.658 -18.224 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -7.530 0.327 -19.501 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.070 -1.046 -16.926 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -3.577 -2.890 -17.972 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -7.613 -1.500 -21.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -3.545 -4.343 -20.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.782 -3.153 -22.947 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.824 -4.547 -22.564 1.00 0.00 H new ATOM 379 N LEU A 28 -8.888 2.058 -16.573 1.00 0.00 N ATOM 380 CA LEU A 28 -9.902 3.093 -16.459 1.00 0.00 C ATOM 381 C LEU A 28 -9.254 4.381 -15.947 1.00 0.00 C ATOM 382 O LEU A 28 -8.246 4.336 -15.243 1.00 0.00 O ATOM 383 CB LEU A 28 -11.069 2.607 -15.598 1.00 0.00 C ATOM 384 CG LEU A 28 -11.992 1.572 -16.242 1.00 0.00 C ATOM 385 CD1 LEU A 28 -11.475 0.152 -16.004 1.00 0.00 C ATOM 386 CD2 LEU A 28 -13.433 1.745 -15.758 1.00 0.00 C ATOM 0 H LEU A 28 -8.949 1.321 -15.870 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.329 3.317 -17.436 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.664 2.182 -14.679 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.668 3.471 -15.312 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.992 1.739 -17.319 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -12.150 -0.564 -16.472 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.480 0.050 -16.437 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.426 -0.043 -14.933 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.068 0.996 -16.231 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.471 1.621 -14.676 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -13.788 2.741 -16.021 1.00 0.00 H new ATOM 398 N CYS A 29 -9.859 5.499 -16.320 1.00 0.00 N ATOM 399 CA CYS A 29 -9.354 6.797 -15.907 1.00 0.00 C ATOM 400 C CYS A 29 -7.843 6.823 -16.146 1.00 0.00 C ATOM 401 O CYS A 29 -7.061 6.663 -15.211 1.00 0.00 O ATOM 402 CB CYS A 29 -9.707 7.105 -14.451 1.00 0.00 C ATOM 403 SG CYS A 29 -10.995 8.386 -14.227 1.00 0.00 S ATOM 0 H CYS A 29 -10.695 5.533 -16.904 1.00 0.00 H new ATOM 0 HA CYS A 29 -9.828 7.579 -16.500 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -10.042 6.186 -13.971 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.803 7.424 -13.933 1.00 0.00 H new ATOM 408 N ASP A 30 -7.478 7.026 -17.404 1.00 0.00 N ATOM 409 CA ASP A 30 -6.075 7.074 -17.777 1.00 0.00 C ATOM 410 C ASP A 30 -5.864 8.184 -18.809 1.00 0.00 C ATOM 411 O ASP A 30 -5.139 9.144 -18.553 1.00 0.00 O ATOM 412 CB ASP A 30 -5.626 5.754 -18.405 1.00 0.00 C ATOM 413 CG ASP A 30 -6.645 5.104 -19.344 1.00 0.00 C ATOM 414 OD1 ASP A 30 -7.854 5.261 -19.065 1.00 0.00 O ATOM 415 OD2 ASP A 30 -6.193 4.466 -20.319 1.00 0.00 O ATOM 0 H ASP A 30 -8.130 7.159 -18.177 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.493 7.260 -16.875 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.704 5.928 -18.959 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.390 5.051 -17.606 1.00 0.00 H new ATOM 420 N GLY A 31 -6.512 8.016 -19.952 1.00 0.00 N ATOM 421 CA GLY A 31 -6.405 8.992 -21.023 1.00 0.00 C ATOM 422 C GLY A 31 -7.219 8.558 -22.244 1.00 0.00 C ATOM 423 O GLY A 31 -7.792 9.394 -22.941 1.00 0.00 O ATOM 0 H GLY A 31 -7.113 7.219 -20.160 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.758 9.962 -20.672 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.359 9.116 -21.304 1.00 0.00 H new ATOM 427 N HIS A 32 -7.244 7.252 -22.465 1.00 0.00 N ATOM 428 CA HIS A 32 -7.978 6.697 -23.589 1.00 0.00 C ATOM 429 C HIS A 32 -9.104 5.798 -23.073 1.00 0.00 C ATOM 430 O HIS A 32 -8.851 4.828 -22.361 1.00 0.00 O ATOM 431 CB HIS A 32 -7.034 5.973 -24.551 1.00 0.00 C ATOM 432 CG HIS A 32 -6.596 6.811 -25.728 1.00 0.00 C ATOM 433 ND1 HIS A 32 -7.423 7.083 -26.803 1.00 0.00 N ATOM 434 CD2 HIS A 32 -5.410 7.433 -25.987 1.00 0.00 C ATOM 435 CE1 HIS A 32 -6.754 7.836 -27.665 1.00 0.00 C ATOM 436 NE2 HIS A 32 -5.507 8.051 -27.157 1.00 0.00 N ATOM 0 H HIS A 32 -6.767 6.562 -21.884 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.437 7.503 -24.162 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -6.151 5.647 -24.001 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.528 5.075 -24.921 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.539 7.424 -25.348 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.131 8.213 -28.604 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.770 8.597 -27.603 1.00 0.00 H new ATOM 444 N PRO A 33 -10.355 6.161 -23.463 1.00 0.00 N ATOM 445 CA PRO A 33 -11.519 5.399 -23.048 1.00 0.00 C ATOM 446 C PRO A 33 -11.621 4.085 -23.827 1.00 0.00 C ATOM 447 O PRO A 33 -11.859 4.092 -25.034 1.00 0.00 O ATOM 448 CB PRO A 33 -12.701 6.324 -23.288 1.00 0.00 C ATOM 449 CG PRO A 33 -12.209 7.387 -24.256 1.00 0.00 C ATOM 450 CD PRO A 33 -10.692 7.304 -24.307 1.00 0.00 C ATOM 0 HA PRO A 33 -11.472 5.097 -22.002 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -13.546 5.777 -23.705 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.041 6.773 -22.355 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.634 7.227 -25.247 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.526 8.377 -23.929 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.337 7.161 -25.328 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -10.233 8.220 -23.935 1.00 0.00 H new ATOM 458 N ASP A 34 -11.435 2.990 -23.105 1.00 0.00 N ATOM 459 CA ASP A 34 -11.502 1.672 -23.713 1.00 0.00 C ATOM 460 C ASP A 34 -12.284 0.731 -22.794 1.00 0.00 C ATOM 461 O ASP A 34 -11.755 -0.284 -22.344 1.00 0.00 O ATOM 462 CB ASP A 34 -10.103 1.085 -23.912 1.00 0.00 C ATOM 463 CG ASP A 34 -8.963 1.919 -23.325 1.00 0.00 C ATOM 464 OD1 ASP A 34 -8.801 1.868 -22.087 1.00 0.00 O ATOM 465 OD2 ASP A 34 -8.278 2.589 -24.129 1.00 0.00 O ATOM 0 H ASP A 34 -11.238 2.988 -22.104 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.992 1.772 -24.682 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.075 0.092 -23.464 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -9.927 0.958 -24.980 1.00 0.00 H new ATOM 470 N CYS A 35 -13.531 1.102 -22.543 1.00 0.00 N ATOM 471 CA CYS A 35 -14.391 0.303 -21.686 1.00 0.00 C ATOM 472 C CYS A 35 -15.637 -0.086 -22.484 1.00 0.00 C ATOM 473 O CYS A 35 -15.635 -0.027 -23.713 1.00 0.00 O ATOM 474 CB CYS A 35 -14.748 1.043 -20.395 1.00 0.00 C ATOM 475 SG CYS A 35 -14.216 0.205 -18.858 1.00 0.00 S ATOM 0 H CYS A 35 -13.966 1.945 -22.918 1.00 0.00 H new ATOM 0 HA CYS A 35 -13.863 -0.599 -21.376 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -14.298 2.035 -20.425 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -15.828 1.184 -20.360 1.00 0.00 H new ATOM 480 N ASP A 36 -16.671 -0.475 -21.753 1.00 0.00 N ATOM 481 CA ASP A 36 -17.921 -0.874 -22.377 1.00 0.00 C ATOM 482 C ASP A 36 -18.240 0.085 -23.527 1.00 0.00 C ATOM 483 O ASP A 36 -18.610 -0.349 -24.617 1.00 0.00 O ATOM 484 CB ASP A 36 -19.078 -0.816 -21.379 1.00 0.00 C ATOM 485 CG ASP A 36 -19.830 -2.135 -21.184 1.00 0.00 C ATOM 486 OD1 ASP A 36 -19.246 -3.149 -20.774 1.00 0.00 O ATOM 487 OD2 ASP A 36 -21.086 -2.094 -21.476 1.00 0.00 O ATOM 0 H ASP A 36 -16.669 -0.522 -20.734 1.00 0.00 H new ATOM 0 HA ASP A 36 -17.807 -1.896 -22.737 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -18.690 -0.490 -20.414 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -19.786 -0.057 -21.710 1.00 0.00 H new ATOM 493 N ASP A 37 -18.085 1.370 -23.244 1.00 0.00 N ATOM 494 CA ASP A 37 -18.352 2.393 -24.240 1.00 0.00 C ATOM 495 C ASP A 37 -17.190 3.387 -24.269 1.00 0.00 C ATOM 496 O ASP A 37 -16.583 3.609 -25.316 1.00 0.00 O ATOM 497 CB ASP A 37 -19.629 3.167 -23.906 1.00 0.00 C ATOM 498 CG ASP A 37 -20.443 3.625 -25.117 1.00 0.00 C ATOM 499 OD1 ASP A 37 -19.889 3.907 -26.190 1.00 0.00 O ATOM 500 OD2 ASP A 37 -21.717 3.689 -24.925 1.00 0.00 O ATOM 0 H ASP A 37 -17.778 1.726 -22.339 1.00 0.00 H new ATOM 0 HA ASP A 37 -18.471 1.901 -25.205 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -20.262 2.540 -23.278 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -19.361 4.043 -23.315 1.00 0.00 H new ATOM 506 N GLY A 38 -16.914 3.959 -23.106 1.00 0.00 N ATOM 507 CA GLY A 38 -15.835 4.925 -22.984 1.00 0.00 C ATOM 508 C GLY A 38 -16.155 5.973 -21.917 1.00 0.00 C ATOM 509 O GLY A 38 -15.983 7.170 -22.146 1.00 0.00 O ATOM 0 H GLY A 38 -17.419 3.772 -22.240 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -14.909 4.411 -22.727 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -15.671 5.416 -23.943 1.00 0.00 H new ATOM 513 N ARG A 39 -16.614 5.486 -20.774 1.00 0.00 N ATOM 514 CA ARG A 39 -16.960 6.367 -19.671 1.00 0.00 C ATOM 515 C ARG A 39 -16.021 6.127 -18.486 1.00 0.00 C ATOM 516 O ARG A 39 -15.996 6.913 -17.541 1.00 0.00 O ATOM 517 CB ARG A 39 -18.405 6.144 -19.220 1.00 0.00 C ATOM 518 CG ARG A 39 -18.778 4.662 -19.286 1.00 0.00 C ATOM 519 CD ARG A 39 -20.212 4.435 -18.804 1.00 0.00 C ATOM 520 NE ARG A 39 -20.335 4.824 -17.382 1.00 0.00 N ATOM 521 CZ ARG A 39 -20.632 6.072 -16.962 1.00 0.00 C ATOM 522 NH1 ARG A 39 -20.840 7.064 -17.854 1.00 0.00 N ATOM 523 NH2 ARG A 39 -20.717 6.308 -15.666 1.00 0.00 N ATOM 0 H ARG A 39 -16.754 4.493 -20.587 1.00 0.00 H new ATOM 0 HA ARG A 39 -16.855 7.394 -20.021 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -18.532 6.509 -18.201 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -19.080 6.721 -19.852 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -18.674 4.302 -20.310 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -18.088 4.082 -18.673 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -20.905 5.018 -19.410 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -20.484 3.387 -18.928 1.00 0.00 H new ATOM 0 HE ARG A 39 -20.186 4.104 -16.675 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -20.773 6.873 -18.854 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -21.064 8.004 -17.528 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -20.559 5.553 -14.999 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -20.941 7.245 -15.332 1.00 0.00 H new ATOM 536 N ASP A 40 -15.272 5.038 -18.577 1.00 0.00 N ATOM 537 CA ASP A 40 -14.334 4.685 -17.525 1.00 0.00 C ATOM 538 C ASP A 40 -13.538 5.928 -17.119 1.00 0.00 C ATOM 539 O ASP A 40 -13.080 6.032 -15.982 1.00 0.00 O ATOM 540 CB ASP A 40 -13.342 3.624 -18.004 1.00 0.00 C ATOM 541 CG ASP A 40 -12.833 3.815 -19.435 1.00 0.00 C ATOM 542 OD1 ASP A 40 -13.675 4.141 -20.298 1.00 0.00 O ATOM 543 OD2 ASP A 40 -11.612 3.629 -19.632 1.00 0.00 O ATOM 0 H ASP A 40 -15.296 4.388 -19.363 1.00 0.00 H new ATOM 0 HA ASP A 40 -14.904 4.291 -16.684 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -12.487 3.616 -17.328 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.816 2.645 -17.930 1.00 0.00 H new ATOM 548 N GLU A 41 -13.399 6.839 -18.070 1.00 0.00 N ATOM 549 CA GLU A 41 -12.667 8.070 -17.826 1.00 0.00 C ATOM 550 C GLU A 41 -13.435 9.266 -18.393 1.00 0.00 C ATOM 551 O GLU A 41 -12.834 10.210 -18.903 1.00 0.00 O ATOM 552 CB GLU A 41 -11.257 7.996 -18.415 1.00 0.00 C ATOM 553 CG GLU A 41 -11.292 8.123 -19.940 1.00 0.00 C ATOM 554 CD GLU A 41 -10.129 7.363 -20.580 1.00 0.00 C ATOM 555 OE1 GLU A 41 -9.754 6.315 -20.012 1.00 0.00 O ATOM 556 OE2 GLU A 41 -9.640 7.848 -21.624 1.00 0.00 O ATOM 0 H GLU A 41 -13.781 6.749 -19.012 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.569 8.203 -16.749 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -10.641 8.791 -17.994 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -10.792 7.051 -18.136 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.237 7.735 -20.319 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.243 9.175 -20.222 1.00 0.00 H new ATOM 563 N TRP A 42 -14.753 9.187 -18.284 1.00 0.00 N ATOM 564 CA TRP A 42 -15.610 10.251 -18.779 1.00 0.00 C ATOM 565 C TRP A 42 -15.118 11.571 -18.182 1.00 0.00 C ATOM 566 O TRP A 42 -14.283 12.252 -18.775 1.00 0.00 O ATOM 567 CB TRP A 42 -17.079 9.964 -18.464 1.00 0.00 C ATOM 568 CG TRP A 42 -17.996 11.181 -18.604 1.00 0.00 C ATOM 569 CD1 TRP A 42 -18.008 12.096 -19.583 1.00 0.00 C ATOM 570 CD2 TRP A 42 -19.040 11.580 -17.692 1.00 0.00 C ATOM 571 NE1 TRP A 42 -18.980 13.052 -19.369 1.00 0.00 N ATOM 572 CE2 TRP A 42 -19.627 12.729 -18.182 1.00 0.00 C ATOM 573 CE3 TRP A 42 -19.475 10.990 -16.491 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -20.682 13.386 -17.538 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -20.529 11.660 -15.859 1.00 0.00 C ATOM 576 CH2 TRP A 42 -21.131 12.817 -16.340 1.00 0.00 C ATOM 0 H TRP A 42 -15.248 8.403 -17.860 1.00 0.00 H new ATOM 0 HA TRP A 42 -15.553 10.317 -19.865 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -17.435 9.176 -19.128 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -17.153 9.581 -17.446 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -17.341 12.086 -20.432 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -19.186 13.849 -19.971 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -19.031 10.091 -16.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -21.126 14.283 -17.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -20.901 11.249 -14.932 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -21.941 13.275 -15.792 1.00 0.00 H new ATOM 587 N GLY A 43 -15.657 11.893 -17.015 1.00 0.00 N ATOM 588 CA GLY A 43 -15.283 13.119 -16.331 1.00 0.00 C ATOM 589 C GLY A 43 -13.922 12.972 -15.646 1.00 0.00 C ATOM 590 O GLY A 43 -13.789 13.252 -14.456 1.00 0.00 O ATOM 0 H GLY A 43 -16.350 11.326 -16.526 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -15.248 13.942 -17.045 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -16.041 13.372 -15.590 1.00 0.00 H new ATOM 594 N CYS A 44 -12.946 12.534 -16.428 1.00 0.00 N ATOM 595 CA CYS A 44 -11.601 12.346 -15.912 1.00 0.00 C ATOM 596 C CYS A 44 -10.665 13.305 -16.651 1.00 0.00 C ATOM 597 O CYS A 44 -9.481 13.392 -16.331 1.00 0.00 O ATOM 598 CB CYS A 44 -11.144 10.891 -16.040 1.00 0.00 C ATOM 599 SG CYS A 44 -10.287 10.225 -14.567 1.00 0.00 S ATOM 0 H CYS A 44 -13.060 12.304 -17.415 1.00 0.00 H new ATOM 0 HA CYS A 44 -11.583 12.571 -14.846 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -12.014 10.269 -16.250 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.478 10.808 -16.899 1.00 0.00 H new ATOM 604 N GLY A 45 -11.232 14.000 -17.626 1.00 0.00 N ATOM 605 CA GLY A 45 -10.463 14.950 -18.413 1.00 0.00 C ATOM 606 C GLY A 45 -10.079 16.171 -17.576 1.00 0.00 C ATOM 607 O GLY A 45 -10.817 17.154 -17.530 1.00 0.00 O ATOM 0 H GLY A 45 -12.215 13.925 -17.889 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -9.563 14.468 -18.794 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -11.045 15.266 -19.278 1.00 0.00 H new ATOM 611 N THR A 46 -8.924 16.069 -16.934 1.00 0.00 N ATOM 612 CA THR A 46 -8.433 17.153 -16.101 1.00 0.00 C ATOM 613 C THR A 46 -7.038 17.586 -16.557 1.00 0.00 C ATOM 614 O THR A 46 -6.220 16.751 -16.940 1.00 0.00 O ATOM 615 CB THR A 46 -8.479 16.689 -14.644 1.00 0.00 C ATOM 616 OG1 THR A 46 -7.990 17.806 -13.907 1.00 0.00 O ATOM 617 CG2 THR A 46 -7.468 15.578 -14.351 1.00 0.00 C ATOM 0 H THR A 46 -8.314 15.252 -16.974 1.00 0.00 H new ATOM 0 HA THR A 46 -9.061 18.039 -16.195 1.00 0.00 H new ATOM 0 HB THR A 46 -9.483 16.338 -14.407 1.00 0.00 H new ATOM 0 HG1 THR A 46 -7.988 17.591 -12.951 1.00 0.00 H new ATOM 0 HG21 THR A 46 -7.542 15.286 -13.304 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.680 14.717 -14.984 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.460 15.940 -14.556 1.00 0.00 H new ATOM 625 N SER A 47 -6.809 18.890 -16.499 1.00 0.00 N ATOM 626 CA SER A 47 -5.528 19.443 -16.902 1.00 0.00 C ATOM 627 C SER A 47 -5.326 20.817 -16.259 1.00 0.00 C ATOM 628 O SER A 47 -6.214 21.322 -15.574 1.00 0.00 O ATOM 629 CB SER A 47 -5.427 19.550 -18.425 1.00 0.00 C ATOM 630 OG SER A 47 -4.178 19.067 -18.912 1.00 0.00 O ATOM 0 H SER A 47 -7.489 19.579 -16.179 1.00 0.00 H new ATOM 0 HA SER A 47 -4.743 18.769 -16.560 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.238 18.984 -18.883 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.555 20.590 -18.725 1.00 0.00 H new ATOM 0 HG SER A 47 -4.153 19.151 -19.888 1.00 0.00 H new TER 636 SER A 47 HETATM 637 CA CA A 48 -8.851 4.016 -20.465 1.00 0.00 CA