USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 HIS : no HD1:sc= 0.0703 K(o=1.6,f=-0.73) USER MOD Set 1.2: A 49 SER OG : rot -61:sc= 1.5 USER MOD Single : A 4 LYS NZ :NH3+ 167:sc= 1.26 (180deg=0.751) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.042 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0458 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -96:sc= 0.0234 USER MOD Single : A 25 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00957) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -137:sc= -2.91! (180deg=-3.47!) USER MOD Single : A 34 GLN : amide:sc= -0.431 X(o=-0.43,f=-0.53) USER MOD Single : A 37 CYS SG : rot 180:sc= -0.292 USER MOD Single : A 47 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.044) USER MOD Single : A 50 ASN : amide:sc=-0.00975 X(o=-0.0098,f=-0.51) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= -0.0166 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 2 -5.843 7.500 11.240 1.00 0.00 N ATOM 19 CA GLY A 2 -5.357 6.145 11.098 1.00 0.00 C ATOM 20 C GLY A 2 -4.022 6.115 10.388 1.00 0.00 C ATOM 21 O GLY A 2 -3.127 6.895 10.717 1.00 0.00 O ATOM 0 HA2 GLY A 2 -5.259 5.686 12.082 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.082 5.552 10.540 1.00 0.00 H new ATOM 25 N LEU A 3 -3.888 5.229 9.410 1.00 0.00 N ATOM 26 CA LEU A 3 -2.664 5.138 8.616 1.00 0.00 C ATOM 27 C LEU A 3 -2.372 6.452 7.891 1.00 0.00 C ATOM 28 O LEU A 3 -3.221 6.976 7.169 1.00 0.00 O ATOM 29 CB LEU A 3 -2.767 3.996 7.602 1.00 0.00 C ATOM 30 CG LEU A 3 -2.890 2.595 8.208 1.00 0.00 C ATOM 31 CD1 LEU A 3 -3.062 1.554 7.113 1.00 0.00 C ATOM 32 CD2 LEU A 3 -1.673 2.273 9.063 1.00 0.00 C ATOM 0 H LEU A 3 -4.612 4.561 9.145 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.841 4.935 9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.632 4.175 6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.886 4.021 6.960 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.773 2.573 8.846 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.148 0.564 7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.964 1.773 6.542 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.198 1.578 6.449 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.779 1.274 9.485 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.775 2.314 8.447 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.593 3.001 9.870 1.00 0.00 H new ATOM 43 N LYS A 4 -1.171 6.973 8.102 1.00 0.00 N ATOM 44 CA LYS A 4 -0.732 8.212 7.468 1.00 0.00 C ATOM 45 C LYS A 4 0.117 7.914 6.239 1.00 0.00 C ATOM 46 O LYS A 4 0.857 6.931 6.213 1.00 0.00 O ATOM 47 CB LYS A 4 0.088 9.044 8.459 1.00 0.00 C ATOM 48 CG LYS A 4 -0.736 9.690 9.561 1.00 0.00 C ATOM 49 CD LYS A 4 -1.638 10.777 9.004 1.00 0.00 C ATOM 50 CE LYS A 4 -2.341 11.552 10.107 1.00 0.00 C ATOM 51 NZ LYS A 4 -3.210 12.624 9.558 1.00 0.00 N ATOM 0 H LYS A 4 -0.474 6.551 8.716 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.616 8.772 7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.845 8.405 8.914 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.617 9.824 7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.340 8.932 10.059 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.072 10.115 10.314 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.047 11.464 8.398 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.381 10.329 8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.942 10.868 10.706 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.598 11.991 10.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.835 12.983 10.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.619 13.401 9.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.786 12.240 8.782 1.00 0.00 H new ATOM 61 N TRP A 5 0.017 8.778 5.226 1.00 0.00 N ATOM 62 CA TRP A 5 0.811 8.637 4.004 1.00 0.00 C ATOM 63 C TRP A 5 2.301 8.739 4.302 1.00 0.00 C ATOM 64 O TRP A 5 3.129 8.165 3.595 1.00 0.00 O ATOM 65 CB TRP A 5 0.440 9.711 2.982 1.00 0.00 C ATOM 66 CG TRP A 5 -0.913 9.537 2.367 1.00 0.00 C ATOM 67 CD1 TRP A 5 -1.928 10.447 2.356 1.00 0.00 C ATOM 68 CD2 TRP A 5 -1.398 8.386 1.666 1.00 0.00 C ATOM 69 NE1 TRP A 5 -3.009 9.935 1.685 1.00 0.00 N ATOM 70 CE2 TRP A 5 -2.709 8.674 1.254 1.00 0.00 C ATOM 71 CE3 TRP A 5 -0.849 7.143 1.345 1.00 0.00 C ATOM 72 CZ2 TRP A 5 -3.480 7.765 0.535 1.00 0.00 C ATOM 73 CZ3 TRP A 5 -1.614 6.241 0.633 1.00 0.00 C ATOM 74 CH2 TRP A 5 -2.918 6.555 0.234 1.00 0.00 C ATOM 0 H TRP A 5 -0.608 9.584 5.229 1.00 0.00 H new ATOM 0 HA TRP A 5 0.591 7.652 3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.483 10.687 3.466 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.188 9.715 2.189 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -1.887 11.427 2.809 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.894 10.418 1.532 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.157 6.892 1.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.486 8.007 0.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.199 5.277 0.380 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.491 5.828 -0.322 1.00 0.00 H new ATOM 84 N THR A 6 2.633 9.492 5.340 1.00 0.00 N ATOM 85 CA THR A 6 4.011 9.654 5.766 1.00 0.00 C ATOM 86 C THR A 6 4.560 8.327 6.281 1.00 0.00 C ATOM 87 O THR A 6 5.764 8.075 6.252 1.00 0.00 O ATOM 88 CB THR A 6 4.099 10.712 6.877 1.00 0.00 C ATOM 89 OG1 THR A 6 3.121 11.738 6.637 1.00 0.00 O ATOM 90 CG2 THR A 6 5.488 11.329 6.929 1.00 0.00 C ATOM 0 H THR A 6 1.957 10.005 5.907 1.00 0.00 H new ATOM 0 HA THR A 6 4.604 9.980 4.912 1.00 0.00 H new ATOM 0 HB THR A 6 3.902 10.230 7.835 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.174 12.413 7.346 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.525 12.075 7.723 1.00 0.00 H new ATOM 0 HG22 THR A 6 6.225 10.551 7.127 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.711 11.805 5.974 1.00 0.00 H new ATOM 98 N ASP A 7 3.654 7.470 6.727 1.00 0.00 N ATOM 99 CA ASP A 7 4.019 6.166 7.249 1.00 0.00 C ATOM 100 C ASP A 7 3.810 5.089 6.198 1.00 0.00 C ATOM 101 O ASP A 7 3.187 4.059 6.464 1.00 0.00 O ATOM 102 CB ASP A 7 3.204 5.839 8.501 1.00 0.00 C ATOM 103 CG ASP A 7 3.723 6.553 9.731 1.00 0.00 C ATOM 104 OD1 ASP A 7 4.640 6.016 10.395 1.00 0.00 O ATOM 105 OD2 ASP A 7 3.227 7.655 10.035 1.00 0.00 O ATOM 0 H ASP A 7 2.652 7.659 6.737 1.00 0.00 H new ATOM 0 HA ASP A 7 5.075 6.194 7.516 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.163 6.116 8.336 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.224 4.763 8.673 1.00 0.00 H new ATOM 109 N SER A 8 4.345 5.322 5.006 1.00 0.00 N ATOM 110 CA SER A 8 4.260 4.354 3.921 1.00 0.00 C ATOM 111 C SER A 8 4.944 3.043 4.309 1.00 0.00 C ATOM 112 O SER A 8 4.631 1.980 3.772 1.00 0.00 O ATOM 113 CB SER A 8 4.875 4.939 2.653 1.00 0.00 C ATOM 114 OG SER A 8 6.018 5.727 2.954 1.00 0.00 O ATOM 0 H SER A 8 4.845 6.178 4.766 1.00 0.00 H new ATOM 0 HA SER A 8 3.210 4.134 3.727 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.154 4.132 1.975 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.135 5.549 2.135 1.00 0.00 H new ATOM 0 HG SER A 8 6.394 6.089 2.124 1.00 0.00 H new ATOM 119 N ARG A 9 5.860 3.133 5.266 1.00 0.00 N ATOM 120 CA ARG A 9 6.521 1.959 5.820 1.00 0.00 C ATOM 121 C ARG A 9 5.495 1.065 6.510 1.00 0.00 C ATOM 122 O ARG A 9 5.473 -0.148 6.307 1.00 0.00 O ATOM 123 CB ARG A 9 7.598 2.390 6.820 1.00 0.00 C ATOM 124 CG ARG A 9 8.513 1.268 7.280 1.00 0.00 C ATOM 125 CD ARG A 9 9.255 0.644 6.112 1.00 0.00 C ATOM 126 NE ARG A 9 9.897 1.648 5.260 1.00 0.00 N ATOM 127 CZ ARG A 9 10.753 1.354 4.282 1.00 0.00 C ATOM 128 NH1 ARG A 9 11.139 0.098 4.086 1.00 0.00 N ATOM 129 NH2 ARG A 9 11.243 2.319 3.514 1.00 0.00 N ATOM 0 H ARG A 9 6.163 4.016 5.677 1.00 0.00 H new ATOM 0 HA ARG A 9 6.993 1.400 5.012 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.204 3.174 6.367 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.112 2.827 7.692 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.230 1.655 8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.926 0.504 7.790 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.010 -0.044 6.491 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.558 0.056 5.515 1.00 0.00 H new ATOM 0 HE ARG A 9 9.676 2.630 5.425 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.780 -0.645 4.685 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.794 -0.123 3.336 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.964 3.287 3.672 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.898 2.092 2.766 1.00 0.00 H new ATOM 140 N GLU A 10 4.627 1.684 7.302 1.00 0.00 N ATOM 141 CA GLU A 10 3.590 0.954 8.020 1.00 0.00 C ATOM 142 C GLU A 10 2.512 0.491 7.048 1.00 0.00 C ATOM 143 O GLU A 10 1.904 -0.562 7.226 1.00 0.00 O ATOM 144 CB GLU A 10 2.950 1.828 9.102 1.00 0.00 C ATOM 145 CG GLU A 10 3.944 2.635 9.916 1.00 0.00 C ATOM 146 CD GLU A 10 5.046 1.798 10.526 1.00 0.00 C ATOM 147 OE1 GLU A 10 4.743 0.800 11.207 1.00 0.00 O ATOM 148 OE2 GLU A 10 6.231 2.148 10.327 1.00 0.00 O ATOM 0 H GLU A 10 4.621 2.691 7.463 1.00 0.00 H new ATOM 0 HA GLU A 10 4.055 0.091 8.496 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.243 2.511 8.631 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.377 1.191 9.776 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.389 3.398 9.278 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.412 3.156 10.712 1.00 0.00 H new ATOM 153 N ILE A 11 2.283 1.297 6.019 1.00 0.00 N ATOM 154 CA ILE A 11 1.285 0.987 5.004 1.00 0.00 C ATOM 155 C ILE A 11 1.714 -0.226 4.182 1.00 0.00 C ATOM 156 O ILE A 11 0.887 -1.060 3.812 1.00 0.00 O ATOM 157 CB ILE A 11 1.037 2.190 4.072 1.00 0.00 C ATOM 158 CG1 ILE A 11 0.577 3.404 4.884 1.00 0.00 C ATOM 159 CG2 ILE A 11 0.003 1.840 3.015 1.00 0.00 C ATOM 160 CD1 ILE A 11 0.431 4.667 4.062 1.00 0.00 C ATOM 0 H ILE A 11 2.778 2.175 5.865 1.00 0.00 H new ATOM 0 HA ILE A 11 0.353 0.757 5.520 1.00 0.00 H new ATOM 0 HB ILE A 11 1.973 2.438 3.571 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.379 3.174 5.354 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.291 3.585 5.687 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.160 2.701 2.366 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.361 1.000 2.420 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.935 1.568 3.499 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.102 5.484 4.705 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.391 4.922 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.306 4.506 3.275 1.00 0.00 H new ATOM 171 N GLY A 12 3.011 -0.322 3.907 1.00 0.00 N ATOM 172 CA GLY A 12 3.543 -1.499 3.247 1.00 0.00 C ATOM 173 C GLY A 12 3.277 -2.745 4.063 1.00 0.00 C ATOM 174 O GLY A 12 2.816 -3.761 3.537 1.00 0.00 O ATOM 0 H GLY A 12 3.702 0.394 4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.091 -1.603 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.616 -1.382 3.095 1.00 0.00 H new ATOM 178 N GLU A 13 3.541 -2.643 5.363 1.00 0.00 N ATOM 179 CA GLU A 13 3.269 -3.723 6.300 1.00 0.00 C ATOM 180 C GLU A 13 1.777 -4.052 6.328 1.00 0.00 C ATOM 181 O GLU A 13 1.395 -5.208 6.484 1.00 0.00 O ATOM 182 CB GLU A 13 3.752 -3.340 7.704 1.00 0.00 C ATOM 183 CG GLU A 13 5.261 -3.176 7.801 1.00 0.00 C ATOM 184 CD GLU A 13 5.725 -2.725 9.170 1.00 0.00 C ATOM 185 OE1 GLU A 13 5.172 -3.203 10.182 1.00 0.00 O ATOM 186 OE2 GLU A 13 6.665 -1.907 9.240 1.00 0.00 O ATOM 0 H GLU A 13 3.948 -1.812 5.793 1.00 0.00 H new ATOM 0 HA GLU A 13 3.810 -4.609 5.969 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.273 -2.408 8.003 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.431 -4.105 8.412 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.740 -4.124 7.556 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.590 -2.451 7.056 1.00 0.00 H new ATOM 191 N ALA A 14 0.941 -3.026 6.169 1.00 0.00 N ATOM 192 CA ALA A 14 -0.509 -3.204 6.137 1.00 0.00 C ATOM 193 C ALA A 14 -0.937 -4.010 4.918 1.00 0.00 C ATOM 194 O ALA A 14 -1.717 -4.958 5.030 1.00 0.00 O ATOM 195 CB ALA A 14 -1.216 -1.855 6.129 1.00 0.00 C ATOM 0 H ALA A 14 1.246 -2.059 6.060 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.792 -3.752 7.036 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.295 -2.010 6.105 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.949 -1.299 7.028 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.911 -1.290 5.248 1.00 0.00 H new ATOM 201 N LEU A 15 -0.420 -3.632 3.755 1.00 0.00 N ATOM 202 CA LEU A 15 -0.779 -4.301 2.516 1.00 0.00 C ATOM 203 C LEU A 15 -0.273 -5.735 2.517 1.00 0.00 C ATOM 204 O LEU A 15 -0.965 -6.643 2.066 1.00 0.00 O ATOM 205 CB LEU A 15 -0.240 -3.534 1.301 1.00 0.00 C ATOM 206 CG LEU A 15 -0.759 -2.100 1.153 1.00 0.00 C ATOM 207 CD1 LEU A 15 -0.368 -1.530 -0.198 1.00 0.00 C ATOM 208 CD2 LEU A 15 -2.267 -2.047 1.350 1.00 0.00 C ATOM 0 H LEU A 15 0.247 -2.868 3.647 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.866 -4.321 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.848 -3.505 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.493 -4.090 0.398 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.299 -1.487 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.745 -0.511 -0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.718 -1.524 -0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.796 -2.145 -0.990 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.612 -1.019 1.240 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.754 -2.675 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.517 -2.409 2.347 1.00 0.00 H new ATOM 219 N TYR A 16 0.925 -5.941 3.051 1.00 0.00 N ATOM 220 CA TYR A 16 1.482 -7.282 3.178 1.00 0.00 C ATOM 221 C TYR A 16 0.726 -8.082 4.244 1.00 0.00 C ATOM 222 O TYR A 16 0.690 -9.310 4.205 1.00 0.00 O ATOM 223 CB TYR A 16 2.976 -7.204 3.523 1.00 0.00 C ATOM 224 CG TYR A 16 3.614 -8.546 3.817 1.00 0.00 C ATOM 225 CD1 TYR A 16 3.769 -9.500 2.816 1.00 0.00 C ATOM 226 CD2 TYR A 16 4.054 -8.861 5.097 1.00 0.00 C ATOM 227 CE1 TYR A 16 4.345 -10.727 3.086 1.00 0.00 C ATOM 228 CE2 TYR A 16 4.628 -10.085 5.373 1.00 0.00 C ATOM 229 CZ TYR A 16 4.772 -11.015 4.366 1.00 0.00 C ATOM 230 OH TYR A 16 5.338 -12.238 4.647 1.00 0.00 O ATOM 0 H TYR A 16 1.529 -5.198 3.403 1.00 0.00 H new ATOM 0 HA TYR A 16 1.370 -7.796 2.223 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.506 -6.736 2.693 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.104 -6.555 4.389 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.434 -9.278 1.813 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.945 -8.135 5.889 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.460 -11.457 2.299 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.963 -10.313 6.374 1.00 0.00 H new ATOM 0 HH TYR A 16 5.584 -12.275 5.595 1.00 0.00 H new ATOM 239 N ASP A 17 0.115 -7.373 5.185 1.00 0.00 N ATOM 240 CA ASP A 17 -0.636 -8.011 6.266 1.00 0.00 C ATOM 241 C ASP A 17 -1.987 -8.510 5.770 1.00 0.00 C ATOM 242 O ASP A 17 -2.388 -9.639 6.054 1.00 0.00 O ATOM 243 CB ASP A 17 -0.835 -7.026 7.422 1.00 0.00 C ATOM 244 CG ASP A 17 -1.643 -7.608 8.563 1.00 0.00 C ATOM 245 OD1 ASP A 17 -1.096 -8.440 9.316 1.00 0.00 O ATOM 246 OD2 ASP A 17 -2.819 -7.218 8.722 1.00 0.00 O ATOM 0 H ASP A 17 0.123 -6.354 5.224 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.062 -8.868 6.619 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.139 -6.713 7.797 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.335 -6.132 7.049 1.00 0.00 H new ATOM 250 N ALA A 18 -2.680 -7.660 5.026 1.00 0.00 N ATOM 251 CA ALA A 18 -3.993 -8.002 4.496 1.00 0.00 C ATOM 252 C ALA A 18 -3.877 -8.881 3.255 1.00 0.00 C ATOM 253 O ALA A 18 -4.770 -9.675 2.955 1.00 0.00 O ATOM 254 CB ALA A 18 -4.781 -6.737 4.181 1.00 0.00 C ATOM 0 H ALA A 18 -2.354 -6.726 4.775 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.527 -8.569 5.258 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.760 -7.007 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.906 -6.150 5.091 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.241 -6.147 3.440 1.00 0.00 H new ATOM 260 N TYR A 19 -2.777 -8.731 2.529 1.00 0.00 N ATOM 261 CA TYR A 19 -2.541 -9.508 1.321 1.00 0.00 C ATOM 262 C TYR A 19 -1.143 -10.128 1.357 1.00 0.00 C ATOM 263 O TYR A 19 -0.220 -9.636 0.712 1.00 0.00 O ATOM 264 CB TYR A 19 -2.689 -8.619 0.081 1.00 0.00 C ATOM 265 CG TYR A 19 -4.029 -7.920 -0.022 1.00 0.00 C ATOM 266 CD1 TYR A 19 -5.142 -8.584 -0.523 1.00 0.00 C ATOM 267 CD2 TYR A 19 -4.184 -6.599 0.385 1.00 0.00 C ATOM 268 CE1 TYR A 19 -6.367 -7.955 -0.617 1.00 0.00 C ATOM 269 CE2 TYR A 19 -5.408 -5.964 0.296 1.00 0.00 C ATOM 270 CZ TYR A 19 -6.496 -6.647 -0.206 1.00 0.00 C ATOM 271 OH TYR A 19 -7.718 -6.019 -0.297 1.00 0.00 O ATOM 0 H TYR A 19 -2.031 -8.074 2.758 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.280 -10.307 1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.899 -7.868 0.089 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.540 -9.229 -0.810 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.047 -9.611 -0.845 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.334 -6.061 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.221 -8.486 -1.011 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.512 -4.938 0.618 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.762 -5.508 -1.132 1.00 0.00 H new ATOM 280 N PRO A 20 -0.974 -11.220 2.117 1.00 0.00 N ATOM 281 CA PRO A 20 0.331 -11.854 2.318 1.00 0.00 C ATOM 282 C PRO A 20 0.788 -12.660 1.106 1.00 0.00 C ATOM 283 O PRO A 20 1.974 -12.690 0.779 1.00 0.00 O ATOM 284 CB PRO A 20 0.108 -12.790 3.517 1.00 0.00 C ATOM 285 CG PRO A 20 -1.284 -12.532 3.998 1.00 0.00 C ATOM 286 CD PRO A 20 -2.030 -11.922 2.849 1.00 0.00 C ATOM 0 HA PRO A 20 1.110 -11.109 2.479 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.231 -13.833 3.224 1.00 0.00 H new ATOM 0 HB3 PRO A 20 0.835 -12.592 4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.760 -13.458 4.321 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.279 -11.860 4.856 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.515 -12.679 2.233 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.810 -11.240 3.189 1.00 0.00 H new ATOM 291 N ASP A 21 -0.162 -13.309 0.444 1.00 0.00 N ATOM 292 CA ASP A 21 0.148 -14.176 -0.688 1.00 0.00 C ATOM 293 C ASP A 21 0.112 -13.394 -1.995 1.00 0.00 C ATOM 294 O ASP A 21 0.399 -13.933 -3.067 1.00 0.00 O ATOM 295 CB ASP A 21 -0.839 -15.347 -0.752 1.00 0.00 C ATOM 296 CG ASP A 21 -2.189 -14.956 -1.321 1.00 0.00 C ATOM 297 OD1 ASP A 21 -2.878 -14.111 -0.715 1.00 0.00 O ATOM 298 OD2 ASP A 21 -2.571 -15.507 -2.376 1.00 0.00 O ATOM 0 H ASP A 21 -1.155 -13.252 0.671 1.00 0.00 H new ATOM 0 HA ASP A 21 1.155 -14.569 -0.546 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.411 -16.142 -1.362 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.977 -15.753 0.250 1.00 0.00 H new ATOM 302 N LEU A 22 -0.236 -12.121 -1.898 1.00 0.00 N ATOM 303 CA LEU A 22 -0.331 -11.270 -3.069 1.00 0.00 C ATOM 304 C LEU A 22 1.002 -10.592 -3.337 1.00 0.00 C ATOM 305 O LEU A 22 1.510 -9.840 -2.502 1.00 0.00 O ATOM 306 CB LEU A 22 -1.427 -10.221 -2.879 1.00 0.00 C ATOM 307 CG LEU A 22 -1.625 -9.258 -4.053 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.994 -10.020 -5.318 1.00 0.00 C ATOM 309 CD2 LEU A 22 -2.697 -8.235 -3.719 1.00 0.00 C ATOM 0 H LEU A 22 -0.457 -11.655 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.588 -11.890 -3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.369 -10.735 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.197 -9.638 -1.987 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.686 -8.735 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.130 -9.317 -6.140 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.196 -10.719 -5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.921 -10.570 -5.154 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.828 -7.557 -4.562 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.638 -8.747 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.396 -7.666 -2.839 1.00 0.00 H new ATOM 320 N ASP A 23 1.574 -10.875 -4.498 1.00 0.00 N ATOM 321 CA ASP A 23 2.829 -10.287 -4.889 1.00 0.00 C ATOM 322 C ASP A 23 2.626 -8.846 -5.342 1.00 0.00 C ATOM 323 O ASP A 23 1.663 -8.529 -6.036 1.00 0.00 O ATOM 324 CB ASP A 23 3.463 -11.108 -6.012 1.00 0.00 C ATOM 325 CG ASP A 23 2.681 -11.067 -7.306 1.00 0.00 C ATOM 326 OD1 ASP A 23 1.712 -11.843 -7.449 1.00 0.00 O ATOM 327 OD2 ASP A 23 3.048 -10.266 -8.192 1.00 0.00 O ATOM 0 H ASP A 23 1.178 -11.516 -5.186 1.00 0.00 H new ATOM 0 HA ASP A 23 3.497 -10.287 -4.028 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.472 -10.740 -6.195 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.556 -12.144 -5.686 1.00 0.00 H new ATOM 331 N PRO A 24 3.538 -7.951 -4.949 1.00 0.00 N ATOM 332 CA PRO A 24 3.496 -6.548 -5.358 1.00 0.00 C ATOM 333 C PRO A 24 4.087 -6.348 -6.749 1.00 0.00 C ATOM 334 O PRO A 24 4.212 -5.224 -7.231 1.00 0.00 O ATOM 335 CB PRO A 24 4.357 -5.863 -4.302 1.00 0.00 C ATOM 336 CG PRO A 24 5.356 -6.896 -3.908 1.00 0.00 C ATOM 337 CD PRO A 24 4.677 -8.231 -4.060 1.00 0.00 C ATOM 0 HA PRO A 24 2.481 -6.156 -5.420 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.843 -4.973 -4.702 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.759 -5.543 -3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.243 -6.838 -4.539 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.686 -6.744 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.348 -8.973 -4.492 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.346 -8.622 -3.098 1.00 0.00 H new ATOM 342 N LYS A 25 4.441 -7.455 -7.392 1.00 0.00 N ATOM 343 CA LYS A 25 5.039 -7.412 -8.717 1.00 0.00 C ATOM 344 C LYS A 25 3.953 -7.161 -9.757 1.00 0.00 C ATOM 345 O LYS A 25 4.153 -6.430 -10.726 1.00 0.00 O ATOM 346 CB LYS A 25 5.755 -8.732 -9.021 1.00 0.00 C ATOM 347 CG LYS A 25 6.553 -9.291 -7.851 1.00 0.00 C ATOM 348 CD LYS A 25 7.159 -10.640 -8.204 1.00 0.00 C ATOM 349 CE LYS A 25 7.683 -11.370 -6.977 1.00 0.00 C ATOM 350 NZ LYS A 25 8.764 -10.622 -6.280 1.00 0.00 N ATOM 0 H LYS A 25 4.323 -8.395 -7.014 1.00 0.00 H new ATOM 0 HA LYS A 25 5.769 -6.604 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.016 -9.471 -9.329 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.427 -8.582 -9.866 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.344 -8.592 -7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.905 -9.395 -6.980 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.408 -11.256 -8.699 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.973 -10.497 -8.915 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.860 -11.542 -6.283 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.058 -12.349 -7.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.119 -11.187 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.542 -10.435 -6.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.388 -9.720 -5.925 1.00 0.00 H new ATOM 360 N THR A 26 2.802 -7.779 -9.533 1.00 0.00 N ATOM 361 CA THR A 26 1.647 -7.624 -10.406 1.00 0.00 C ATOM 362 C THR A 26 0.871 -6.347 -10.072 1.00 0.00 C ATOM 363 O THR A 26 0.076 -5.858 -10.878 1.00 0.00 O ATOM 364 CB THR A 26 0.711 -8.853 -10.288 1.00 0.00 C ATOM 365 OG1 THR A 26 -0.447 -8.697 -11.118 1.00 0.00 O ATOM 366 CG2 THR A 26 0.278 -9.071 -8.845 1.00 0.00 C ATOM 0 H THR A 26 2.643 -8.402 -8.741 1.00 0.00 H new ATOM 0 HA THR A 26 2.011 -7.549 -11.431 1.00 0.00 H new ATOM 0 HB THR A 26 1.272 -9.725 -10.624 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.022 -9.485 -11.028 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.378 -9.940 -8.789 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.157 -9.240 -8.223 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.255 -8.190 -8.488 1.00 0.00 H new ATOM 374 N VAL A 27 1.123 -5.796 -8.890 1.00 0.00 N ATOM 375 CA VAL A 27 0.371 -4.644 -8.409 1.00 0.00 C ATOM 376 C VAL A 27 0.780 -3.364 -9.136 1.00 0.00 C ATOM 377 O VAL A 27 1.967 -3.069 -9.282 1.00 0.00 O ATOM 378 CB VAL A 27 0.548 -4.443 -6.886 1.00 0.00 C ATOM 379 CG1 VAL A 27 -0.267 -3.259 -6.401 1.00 0.00 C ATOM 380 CG2 VAL A 27 0.156 -5.704 -6.132 1.00 0.00 C ATOM 0 H VAL A 27 1.842 -6.129 -8.248 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.678 -4.851 -8.618 1.00 0.00 H new ATOM 0 HB VAL A 27 1.600 -4.236 -6.690 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.127 -3.137 -5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.062 -2.356 -6.915 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.322 -3.433 -6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.287 -5.544 -5.062 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.888 -5.942 -6.338 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.787 -6.532 -6.455 1.00 0.00 H new ATOM 390 N ARG A 28 -0.215 -2.625 -9.607 1.00 0.00 N ATOM 391 CA ARG A 28 0.017 -1.322 -10.216 1.00 0.00 C ATOM 392 C ARG A 28 -0.344 -0.225 -9.223 1.00 0.00 C ATOM 393 O ARG A 28 -0.914 -0.515 -8.171 1.00 0.00 O ATOM 394 CB ARG A 28 -0.814 -1.163 -11.490 1.00 0.00 C ATOM 395 CG ARG A 28 -0.645 -2.308 -12.469 1.00 0.00 C ATOM 396 CD ARG A 28 -1.362 -2.040 -13.780 1.00 0.00 C ATOM 397 NE ARG A 28 -2.804 -1.859 -13.614 1.00 0.00 N ATOM 398 CZ ARG A 28 -3.629 -1.582 -14.621 1.00 0.00 C ATOM 399 NH1 ARG A 28 -3.148 -1.428 -15.849 1.00 0.00 N ATOM 400 NH2 ARG A 28 -4.930 -1.448 -14.402 1.00 0.00 N ATOM 0 H ARG A 28 -1.195 -2.907 -9.579 1.00 0.00 H new ATOM 0 HA ARG A 28 1.071 -1.243 -10.482 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.867 -1.079 -11.220 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.536 -0.231 -11.982 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.416 -2.468 -12.661 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.031 -3.226 -12.025 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.940 -1.148 -14.243 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.181 -2.870 -14.463 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.198 -1.950 -12.678 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.147 -1.522 -16.020 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.780 -1.216 -16.621 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.302 -1.557 -13.459 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.558 -1.236 -15.177 1.00 0.00 H new ATOM 411 N PHE A 29 -0.037 1.024 -9.550 1.00 0.00 N ATOM 412 CA PHE A 29 -0.300 2.129 -8.635 1.00 0.00 C ATOM 413 C PHE A 29 -1.794 2.273 -8.369 1.00 0.00 C ATOM 414 O PHE A 29 -2.224 2.355 -7.215 1.00 0.00 O ATOM 415 CB PHE A 29 0.270 3.439 -9.186 1.00 0.00 C ATOM 416 CG PHE A 29 1.768 3.446 -9.287 1.00 0.00 C ATOM 417 CD1 PHE A 29 2.551 3.345 -8.148 1.00 0.00 C ATOM 418 CD2 PHE A 29 2.394 3.549 -10.518 1.00 0.00 C ATOM 419 CE1 PHE A 29 3.930 3.347 -8.237 1.00 0.00 C ATOM 420 CE2 PHE A 29 3.771 3.552 -10.612 1.00 0.00 C ATOM 421 CZ PHE A 29 4.542 3.451 -9.471 1.00 0.00 C ATOM 0 H PHE A 29 0.391 1.297 -10.435 1.00 0.00 H new ATOM 0 HA PHE A 29 0.197 1.905 -7.691 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.153 3.623 -10.173 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.047 4.262 -8.545 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.078 3.264 -7.180 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.798 3.628 -11.415 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.529 3.267 -7.342 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.246 3.633 -11.579 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.620 3.453 -9.543 1.00 0.00 H new ATOM 430 N THR A 30 -2.586 2.272 -9.432 1.00 0.00 N ATOM 431 CA THR A 30 -4.025 2.428 -9.300 1.00 0.00 C ATOM 432 C THR A 30 -4.653 1.207 -8.608 1.00 0.00 C ATOM 433 O THR A 30 -5.612 1.341 -7.846 1.00 0.00 O ATOM 434 CB THR A 30 -4.691 2.684 -10.675 1.00 0.00 C ATOM 435 OG1 THR A 30 -6.035 3.143 -10.495 1.00 0.00 O ATOM 436 CG2 THR A 30 -4.693 1.431 -11.543 1.00 0.00 C ATOM 0 H THR A 30 -2.257 2.165 -10.391 1.00 0.00 H new ATOM 0 HA THR A 30 -4.205 3.301 -8.673 1.00 0.00 H new ATOM 0 HB THR A 30 -4.105 3.449 -11.185 1.00 0.00 H new ATOM 0 HG1 THR A 30 -6.446 3.303 -11.370 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.168 1.651 -12.499 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.667 1.106 -11.715 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.245 0.639 -11.037 1.00 0.00 H new ATOM 444 N ASP A 31 -4.084 0.026 -8.847 1.00 0.00 N ATOM 445 CA ASP A 31 -4.572 -1.205 -8.222 1.00 0.00 C ATOM 446 C ASP A 31 -4.278 -1.193 -6.731 1.00 0.00 C ATOM 447 O ASP A 31 -5.128 -1.548 -5.914 1.00 0.00 O ATOM 448 CB ASP A 31 -3.926 -2.439 -8.860 1.00 0.00 C ATOM 449 CG ASP A 31 -4.452 -2.724 -10.249 1.00 0.00 C ATOM 450 OD1 ASP A 31 -3.973 -2.092 -11.214 1.00 0.00 O ATOM 451 OD2 ASP A 31 -5.344 -3.585 -10.384 1.00 0.00 O ATOM 0 H ASP A 31 -3.286 -0.105 -9.468 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.650 -1.254 -8.379 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.847 -2.295 -8.908 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.104 -3.306 -8.224 1.00 0.00 H new ATOM 455 N MET A 32 -3.067 -0.777 -6.387 1.00 0.00 N ATOM 456 CA MET A 32 -2.661 -0.660 -4.995 1.00 0.00 C ATOM 457 C MET A 32 -3.521 0.385 -4.299 1.00 0.00 C ATOM 458 O MET A 32 -3.879 0.233 -3.132 1.00 0.00 O ATOM 459 CB MET A 32 -1.188 -0.263 -4.907 1.00 0.00 C ATOM 460 CG MET A 32 -0.525 -0.678 -3.608 1.00 0.00 C ATOM 461 SD MET A 32 1.083 0.098 -3.378 1.00 0.00 S ATOM 462 CE MET A 32 0.597 1.816 -3.260 1.00 0.00 C ATOM 0 H MET A 32 -2.345 -0.514 -7.058 1.00 0.00 H new ATOM 0 HA MET A 32 -2.794 -1.624 -4.503 1.00 0.00 H new ATOM 0 HB2 MET A 32 -0.649 -0.713 -5.741 1.00 0.00 H new ATOM 0 HB3 MET A 32 -1.104 0.818 -5.019 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.174 -0.416 -2.772 1.00 0.00 H new ATOM 0 HG3 MET A 32 -0.408 -1.762 -3.593 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.285 2.429 -3.842 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.414 1.936 -3.649 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.624 2.131 -2.217 1.00 0.00 H new ATOM 470 N HIS A 33 -3.866 1.439 -5.041 1.00 0.00 N ATOM 471 CA HIS A 33 -4.716 2.503 -4.520 1.00 0.00 C ATOM 472 C HIS A 33 -6.072 1.949 -4.112 1.00 0.00 C ATOM 473 O HIS A 33 -6.657 2.403 -3.135 1.00 0.00 O ATOM 474 CB HIS A 33 -4.917 3.617 -5.554 1.00 0.00 C ATOM 475 CG HIS A 33 -5.599 4.828 -4.993 1.00 0.00 C ATOM 476 ND1 HIS A 33 -6.967 4.931 -4.827 1.00 0.00 N ATOM 477 CD2 HIS A 33 -5.083 5.980 -4.517 1.00 0.00 C ATOM 478 CE1 HIS A 33 -7.252 6.092 -4.265 1.00 0.00 C ATOM 479 NE2 HIS A 33 -6.127 6.746 -4.069 1.00 0.00 N ATOM 0 H HIS A 33 -3.567 1.576 -6.007 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.214 2.923 -3.648 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -3.947 3.908 -5.957 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.505 3.230 -6.386 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.037 6.249 -4.493 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -8.240 6.445 -4.010 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.045 7.673 -3.651 1.00 0.00 H new ATOM 487 N GLN A 34 -6.559 0.971 -4.866 1.00 0.00 N ATOM 488 CA GLN A 34 -7.852 0.358 -4.591 1.00 0.00 C ATOM 489 C GLN A 34 -7.879 -0.189 -3.178 1.00 0.00 C ATOM 490 O GLN A 34 -8.673 0.238 -2.345 1.00 0.00 O ATOM 491 CB GLN A 34 -8.128 -0.782 -5.577 1.00 0.00 C ATOM 492 CG GLN A 34 -8.335 -0.328 -7.010 1.00 0.00 C ATOM 493 CD GLN A 34 -8.392 -1.492 -7.983 1.00 0.00 C ATOM 494 OE1 GLN A 34 -8.783 -2.604 -7.623 1.00 0.00 O ATOM 495 NE2 GLN A 34 -8.019 -1.242 -9.227 1.00 0.00 N ATOM 0 H GLN A 34 -6.075 0.584 -5.676 1.00 0.00 H new ATOM 0 HA GLN A 34 -8.622 1.122 -4.703 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.294 -1.483 -5.547 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -9.014 -1.325 -5.248 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.261 0.244 -7.077 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.525 0.342 -7.297 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.701 -0.308 -9.486 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -8.049 -1.983 -9.927 1.00 0.00 H new ATOM 502 N TRP A 35 -6.968 -1.107 -2.912 1.00 0.00 N ATOM 503 CA TRP A 35 -6.931 -1.807 -1.644 1.00 0.00 C ATOM 504 C TRP A 35 -6.560 -0.862 -0.506 1.00 0.00 C ATOM 505 O TRP A 35 -7.147 -0.919 0.571 1.00 0.00 O ATOM 506 CB TRP A 35 -5.930 -2.959 -1.724 1.00 0.00 C ATOM 507 CG TRP A 35 -6.103 -3.801 -2.955 1.00 0.00 C ATOM 508 CD1 TRP A 35 -7.273 -4.296 -3.459 1.00 0.00 C ATOM 509 CD2 TRP A 35 -5.069 -4.245 -3.840 1.00 0.00 C ATOM 510 NE1 TRP A 35 -7.028 -5.011 -4.606 1.00 0.00 N ATOM 511 CE2 TRP A 35 -5.684 -4.998 -4.858 1.00 0.00 C ATOM 512 CE3 TRP A 35 -3.684 -4.077 -3.871 1.00 0.00 C ATOM 513 CZ2 TRP A 35 -4.962 -5.579 -5.895 1.00 0.00 C ATOM 514 CZ3 TRP A 35 -2.968 -4.655 -4.899 1.00 0.00 C ATOM 515 CH2 TRP A 35 -3.608 -5.398 -5.902 1.00 0.00 C ATOM 0 H TRP A 35 -6.237 -1.386 -3.566 1.00 0.00 H new ATOM 0 HA TRP A 35 -7.925 -2.204 -1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -4.918 -2.555 -1.706 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.038 -3.589 -0.841 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -8.248 -4.147 -3.019 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -7.734 -5.476 -5.177 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -3.182 -3.505 -3.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -5.454 -6.152 -6.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -1.895 -4.533 -4.932 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -3.019 -5.835 -6.695 1.00 0.00 H new ATOM 525 N ILE A 36 -5.604 0.024 -0.761 1.00 0.00 N ATOM 526 CA ILE A 36 -5.100 0.916 0.274 1.00 0.00 C ATOM 527 C ILE A 36 -6.146 1.984 0.627 1.00 0.00 C ATOM 528 O ILE A 36 -6.204 2.455 1.759 1.00 0.00 O ATOM 529 CB ILE A 36 -3.738 1.552 -0.151 1.00 0.00 C ATOM 530 CG1 ILE A 36 -2.890 1.950 1.069 1.00 0.00 C ATOM 531 CG2 ILE A 36 -3.935 2.753 -1.068 1.00 0.00 C ATOM 532 CD1 ILE A 36 -3.325 3.220 1.773 1.00 0.00 C ATOM 0 H ILE A 36 -5.164 0.143 -1.673 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.914 0.330 1.174 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.199 0.785 -0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.910 1.131 1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.855 2.068 0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -2.964 3.166 -1.340 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.462 2.440 -1.969 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.520 3.513 -0.551 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.664 3.412 2.618 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.277 4.057 1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.348 3.105 2.132 1.00 0.00 H new ATOM 543 N CYS A 37 -7.007 2.324 -0.327 1.00 0.00 N ATOM 544 CA CYS A 37 -8.019 3.351 -0.102 1.00 0.00 C ATOM 545 C CYS A 37 -9.096 2.866 0.861 1.00 0.00 C ATOM 546 O CYS A 37 -9.494 3.593 1.773 1.00 0.00 O ATOM 547 CB CYS A 37 -8.660 3.772 -1.424 1.00 0.00 C ATOM 548 SG CYS A 37 -9.877 5.100 -1.278 1.00 0.00 S ATOM 0 H CYS A 37 -7.025 1.907 -1.258 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.520 4.211 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.874 4.090 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.141 2.903 -1.873 1.00 0.00 H new ATOM 0 HG CYS A 37 -10.356 5.381 -2.453 1.00 0.00 H new ATOM 553 N ASP A 38 -9.564 1.639 0.665 1.00 0.00 N ATOM 554 CA ASP A 38 -10.660 1.116 1.475 1.00 0.00 C ATOM 555 C ASP A 38 -10.156 0.249 2.624 1.00 0.00 C ATOM 556 O ASP A 38 -10.918 -0.535 3.196 1.00 0.00 O ATOM 557 CB ASP A 38 -11.673 0.339 0.621 1.00 0.00 C ATOM 558 CG ASP A 38 -11.073 -0.817 -0.161 1.00 0.00 C ATOM 559 OD1 ASP A 38 -10.555 -1.767 0.458 1.00 0.00 O ATOM 560 OD2 ASP A 38 -11.156 -0.791 -1.408 1.00 0.00 O ATOM 0 H ASP A 38 -9.207 0.993 -0.039 1.00 0.00 H new ATOM 0 HA ASP A 38 -11.168 1.979 1.906 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.459 -0.046 1.271 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -12.146 1.029 -0.078 1.00 0.00 H new ATOM 564 N LEU A 39 -8.880 0.400 2.971 1.00 0.00 N ATOM 565 CA LEU A 39 -8.323 -0.279 4.137 1.00 0.00 C ATOM 566 C LEU A 39 -9.098 0.108 5.387 1.00 0.00 C ATOM 567 O LEU A 39 -9.395 1.285 5.612 1.00 0.00 O ATOM 568 CB LEU A 39 -6.848 0.079 4.338 1.00 0.00 C ATOM 569 CG LEU A 39 -5.869 -0.508 3.324 1.00 0.00 C ATOM 570 CD1 LEU A 39 -4.451 -0.060 3.643 1.00 0.00 C ATOM 571 CD2 LEU A 39 -5.962 -2.024 3.314 1.00 0.00 C ATOM 0 H LEU A 39 -8.215 0.984 2.464 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.404 -1.352 3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.753 1.165 4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.548 -0.249 5.333 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.132 -0.143 2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -3.762 -0.485 2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.396 1.028 3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.178 -0.401 4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.258 -2.427 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.721 -2.410 4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.974 -2.325 3.044 1.00 0.00 H new ATOM 582 N GLU A 40 -9.415 -0.898 6.194 1.00 0.00 N ATOM 583 CA GLU A 40 -10.170 -0.711 7.428 1.00 0.00 C ATOM 584 C GLU A 40 -9.453 0.237 8.384 1.00 0.00 C ATOM 585 O GLU A 40 -10.091 0.934 9.171 1.00 0.00 O ATOM 586 CB GLU A 40 -10.385 -2.057 8.127 1.00 0.00 C ATOM 587 CG GLU A 40 -9.086 -2.749 8.517 1.00 0.00 C ATOM 588 CD GLU A 40 -9.286 -3.875 9.508 1.00 0.00 C ATOM 589 OE1 GLU A 40 -9.582 -3.590 10.686 1.00 0.00 O ATOM 590 OE2 GLU A 40 -9.116 -5.048 9.125 1.00 0.00 O ATOM 0 H GLU A 40 -9.156 -1.867 6.011 1.00 0.00 H new ATOM 0 HA GLU A 40 -11.131 -0.274 7.159 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.988 -1.901 9.022 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.954 -2.713 7.469 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.608 -3.143 7.620 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.404 -2.014 8.945 1.00 0.00 H new ATOM 595 N ASP A 41 -8.128 0.259 8.315 1.00 0.00 N ATOM 596 CA ASP A 41 -7.339 1.049 9.247 1.00 0.00 C ATOM 597 C ASP A 41 -6.728 2.267 8.566 1.00 0.00 C ATOM 598 O ASP A 41 -6.044 3.071 9.202 1.00 0.00 O ATOM 599 CB ASP A 41 -6.241 0.193 9.877 1.00 0.00 C ATOM 600 CG ASP A 41 -6.286 0.242 11.389 1.00 0.00 C ATOM 601 OD1 ASP A 41 -5.988 1.309 11.962 1.00 0.00 O ATOM 602 OD2 ASP A 41 -6.634 -0.787 12.014 1.00 0.00 O ATOM 0 H ASP A 41 -7.581 -0.259 7.627 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.009 1.402 10.031 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -6.349 -0.839 9.544 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -5.267 0.539 9.531 1.00 0.00 H new ATOM 606 N PHE A 42 -6.959 2.408 7.267 1.00 0.00 N ATOM 607 CA PHE A 42 -6.504 3.598 6.566 1.00 0.00 C ATOM 608 C PHE A 42 -7.483 4.736 6.795 1.00 0.00 C ATOM 609 O PHE A 42 -8.635 4.675 6.362 1.00 0.00 O ATOM 610 CB PHE A 42 -6.331 3.356 5.064 1.00 0.00 C ATOM 611 CG PHE A 42 -6.019 4.618 4.308 1.00 0.00 C ATOM 612 CD1 PHE A 42 -4.811 5.270 4.492 1.00 0.00 C ATOM 613 CD2 PHE A 42 -6.945 5.164 3.432 1.00 0.00 C ATOM 614 CE1 PHE A 42 -4.530 6.439 3.818 1.00 0.00 C ATOM 615 CE2 PHE A 42 -6.670 6.335 2.757 1.00 0.00 C ATOM 616 CZ PHE A 42 -5.463 6.973 2.949 1.00 0.00 C ATOM 0 H PHE A 42 -7.449 1.726 6.688 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.526 3.861 6.969 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.530 2.634 4.906 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.243 2.913 4.664 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -4.080 4.857 5.172 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.891 4.667 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.583 6.936 3.968 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -7.400 6.752 2.079 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.247 7.890 2.421 1.00 0.00 H new ATOM 625 N ASP A 43 -7.017 5.770 7.472 1.00 0.00 N ATOM 626 CA ASP A 43 -7.853 6.914 7.789 1.00 0.00 C ATOM 627 C ASP A 43 -7.039 8.199 7.704 1.00 0.00 C ATOM 628 O ASP A 43 -6.318 8.554 8.642 1.00 0.00 O ATOM 629 CB ASP A 43 -8.453 6.757 9.189 1.00 0.00 C ATOM 630 CG ASP A 43 -9.399 7.882 9.547 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.940 8.899 10.106 1.00 0.00 O ATOM 632 OD2 ASP A 43 -10.609 7.751 9.277 1.00 0.00 O ATOM 0 H ASP A 43 -6.059 5.841 7.814 1.00 0.00 H new ATOM 0 HA ASP A 43 -8.666 6.967 7.065 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.985 5.808 9.248 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.648 6.717 9.923 1.00 0.00 H new ATOM 636 N ASP A 44 -7.135 8.875 6.569 1.00 0.00 N ATOM 637 CA ASP A 44 -6.456 10.151 6.373 1.00 0.00 C ATOM 638 C ASP A 44 -7.038 10.886 5.168 1.00 0.00 C ATOM 639 O ASP A 44 -8.075 11.547 5.283 1.00 0.00 O ATOM 640 CB ASP A 44 -4.939 9.957 6.208 1.00 0.00 C ATOM 641 CG ASP A 44 -4.193 11.272 6.091 1.00 0.00 C ATOM 642 OD1 ASP A 44 -4.108 12.004 7.101 1.00 0.00 O ATOM 643 OD2 ASP A 44 -3.680 11.574 4.996 1.00 0.00 O ATOM 0 H ASP A 44 -7.679 8.561 5.765 1.00 0.00 H new ATOM 0 HA ASP A 44 -6.619 10.758 7.264 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.553 9.399 7.061 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -4.748 9.355 5.320 1.00 0.00 H new ATOM 647 N ASP A 45 -6.397 10.744 4.014 1.00 0.00 N ATOM 648 CA ASP A 45 -6.868 11.382 2.788 1.00 0.00 C ATOM 649 C ASP A 45 -6.592 10.506 1.574 1.00 0.00 C ATOM 650 O ASP A 45 -5.512 10.563 0.992 1.00 0.00 O ATOM 651 CB ASP A 45 -6.212 12.753 2.586 1.00 0.00 C ATOM 652 CG ASP A 45 -6.874 13.852 3.391 1.00 0.00 C ATOM 653 OD1 ASP A 45 -7.894 14.401 2.923 1.00 0.00 O ATOM 654 OD2 ASP A 45 -6.375 14.181 4.488 1.00 0.00 O ATOM 0 H ASP A 45 -5.547 10.191 3.900 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.944 11.519 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.160 12.690 2.864 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -6.247 13.014 1.528 1.00 0.00 H new ATOM 658 N PRO A 46 -7.579 9.699 1.163 1.00 0.00 N ATOM 659 CA PRO A 46 -7.458 8.817 -0.009 1.00 0.00 C ATOM 660 C PRO A 46 -7.238 9.594 -1.305 1.00 0.00 C ATOM 661 O PRO A 46 -6.897 9.016 -2.340 1.00 0.00 O ATOM 662 CB PRO A 46 -8.804 8.086 -0.048 1.00 0.00 C ATOM 663 CG PRO A 46 -9.734 8.938 0.743 1.00 0.00 C ATOM 664 CD PRO A 46 -8.896 9.582 1.807 1.00 0.00 C ATOM 0 HA PRO A 46 -6.598 8.152 0.073 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.156 7.964 -1.072 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.723 7.088 0.382 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.209 9.689 0.111 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -10.533 8.341 1.183 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -9.291 10.555 2.098 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -8.851 8.973 2.710 1.00 0.00 H new ATOM 669 N GLN A 47 -7.427 10.907 -1.237 1.00 0.00 N ATOM 670 CA GLN A 47 -7.285 11.767 -2.401 1.00 0.00 C ATOM 671 C GLN A 47 -5.821 12.144 -2.646 1.00 0.00 C ATOM 672 O GLN A 47 -5.389 12.242 -3.794 1.00 0.00 O ATOM 673 CB GLN A 47 -8.130 13.033 -2.220 1.00 0.00 C ATOM 674 CG GLN A 47 -8.187 13.913 -3.458 1.00 0.00 C ATOM 675 CD GLN A 47 -8.889 13.245 -4.626 1.00 0.00 C ATOM 676 OE1 GLN A 47 -8.555 13.487 -5.786 1.00 0.00 O ATOM 677 NE2 GLN A 47 -9.877 12.413 -4.332 1.00 0.00 N ATOM 0 H GLN A 47 -7.681 11.400 -0.381 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.638 11.215 -3.272 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.144 12.745 -1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.725 13.614 -1.391 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.703 14.842 -3.214 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -7.173 14.180 -3.755 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.124 12.238 -3.358 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.391 11.947 -5.080 1.00 0.00 H new ATOM 684 N ALA A 48 -5.049 12.326 -1.577 1.00 0.00 N ATOM 685 CA ALA A 48 -3.666 12.788 -1.709 1.00 0.00 C ATOM 686 C ALA A 48 -2.699 11.639 -1.933 1.00 0.00 C ATOM 687 O ALA A 48 -1.586 11.641 -1.409 1.00 0.00 O ATOM 688 CB ALA A 48 -3.225 13.568 -0.490 1.00 0.00 C ATOM 0 H ALA A 48 -5.352 12.163 -0.617 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.647 13.438 -2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.194 13.896 -0.621 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.869 14.438 -0.362 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.294 12.933 0.393 1.00 0.00 H new ATOM 694 N SER A 49 -3.106 10.667 -2.714 1.00 0.00 N ATOM 695 CA SER A 49 -2.230 9.566 -3.040 1.00 0.00 C ATOM 696 C SER A 49 -1.304 9.969 -4.180 1.00 0.00 C ATOM 697 O SER A 49 -1.414 9.453 -5.296 1.00 0.00 O ATOM 698 CB SER A 49 -3.058 8.349 -3.427 1.00 0.00 C ATOM 699 OG SER A 49 -4.049 8.086 -2.451 1.00 0.00 O ATOM 0 H SER A 49 -4.034 10.615 -3.134 1.00 0.00 H new ATOM 0 HA SER A 49 -1.623 9.312 -2.171 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.530 8.517 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 49 -2.408 7.481 -3.536 1.00 0.00 H new ATOM 0 HG SER A 49 -3.619 7.897 -1.591 1.00 0.00 H new ATOM 704 N ASN A 50 -0.430 10.932 -3.897 1.00 0.00 N ATOM 705 CA ASN A 50 0.562 11.383 -4.871 1.00 0.00 C ATOM 706 C ASN A 50 1.404 10.211 -5.372 1.00 0.00 C ATOM 707 O ASN A 50 1.510 9.185 -4.694 1.00 0.00 O ATOM 708 CB ASN A 50 1.473 12.460 -4.270 1.00 0.00 C ATOM 709 CG ASN A 50 0.698 13.643 -3.721 1.00 0.00 C ATOM 710 OD1 ASN A 50 -0.389 13.967 -4.201 1.00 0.00 O ATOM 711 ND2 ASN A 50 1.254 14.296 -2.715 1.00 0.00 N ATOM 0 H ASN A 50 -0.388 11.416 -3.000 1.00 0.00 H new ATOM 0 HA ASN A 50 0.023 11.814 -5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.071 12.020 -3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.168 12.809 -5.033 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.781 15.102 -2.306 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.156 13.994 -2.347 1.00 0.00 H new ATOM 717 N GLU A 51 1.999 10.356 -6.544 1.00 0.00 N ATOM 718 CA GLU A 51 2.718 9.251 -7.175 1.00 0.00 C ATOM 719 C GLU A 51 3.855 8.735 -6.296 1.00 0.00 C ATOM 720 O GLU A 51 3.908 7.542 -5.989 1.00 0.00 O ATOM 721 CB GLU A 51 3.241 9.680 -8.539 1.00 0.00 C ATOM 722 CG GLU A 51 2.131 9.988 -9.526 1.00 0.00 C ATOM 723 CD GLU A 51 2.644 10.622 -10.794 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.082 9.883 -11.700 1.00 0.00 O ATOM 725 OE2 GLU A 51 2.609 11.865 -10.892 1.00 0.00 O ATOM 0 H GLU A 51 2.001 11.224 -7.080 1.00 0.00 H new ATOM 0 HA GLU A 51 2.016 8.427 -7.306 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.870 10.562 -8.420 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.873 8.890 -8.945 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.603 9.067 -9.772 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.407 10.655 -9.057 1.00 0.00 H new ATOM 730 N LYS A 52 4.741 9.631 -5.869 1.00 0.00 N ATOM 731 CA LYS A 52 5.868 9.244 -5.018 1.00 0.00 C ATOM 732 C LYS A 52 5.379 8.632 -3.708 1.00 0.00 C ATOM 733 O LYS A 52 6.055 7.786 -3.117 1.00 0.00 O ATOM 734 CB LYS A 52 6.774 10.441 -4.730 1.00 0.00 C ATOM 735 CG LYS A 52 7.440 11.017 -5.970 1.00 0.00 C ATOM 736 CD LYS A 52 8.380 12.162 -5.622 1.00 0.00 C ATOM 737 CE LYS A 52 7.632 13.369 -5.070 1.00 0.00 C ATOM 738 NZ LYS A 52 6.727 13.977 -6.081 1.00 0.00 N ATOM 0 H LYS A 52 4.703 10.625 -6.095 1.00 0.00 H new ATOM 0 HA LYS A 52 6.445 8.494 -5.558 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.186 11.222 -4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.545 10.139 -4.021 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.996 10.232 -6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.676 11.371 -6.663 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.110 11.821 -4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.937 12.457 -6.512 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.051 13.067 -4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.350 14.116 -4.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 6.382 14.894 -5.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.246 14.118 -6.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 5.919 13.344 -6.248 1.00 0.00 H new ATOM 748 N ILE A 53 4.208 9.073 -3.261 1.00 0.00 N ATOM 749 CA ILE A 53 3.554 8.489 -2.094 1.00 0.00 C ATOM 750 C ILE A 53 3.296 7.001 -2.315 1.00 0.00 C ATOM 751 O ILE A 53 3.755 6.156 -1.548 1.00 0.00 O ATOM 752 CB ILE A 53 2.210 9.198 -1.798 1.00 0.00 C ATOM 753 CG1 ILE A 53 2.442 10.635 -1.324 1.00 0.00 C ATOM 754 CG2 ILE A 53 1.399 8.426 -0.770 1.00 0.00 C ATOM 755 CD1 ILE A 53 3.039 10.730 0.063 1.00 0.00 C ATOM 0 H ILE A 53 3.689 9.838 -3.692 1.00 0.00 H new ATOM 0 HA ILE A 53 4.221 8.621 -1.242 1.00 0.00 H new ATOM 0 HB ILE A 53 1.641 9.230 -2.727 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.103 11.138 -2.030 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.493 11.171 -1.339 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.460 8.947 -0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.189 7.426 -1.149 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.965 8.351 0.158 1.00 0.00 H new ATOM 0 HD11 ILE A 53 3.174 11.778 0.330 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.369 10.256 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.004 10.224 0.079 1.00 0.00 H new ATOM 766 N LEU A 54 2.583 6.689 -3.389 1.00 0.00 N ATOM 767 CA LEU A 54 2.213 5.312 -3.686 1.00 0.00 C ATOM 768 C LEU A 54 3.431 4.490 -4.094 1.00 0.00 C ATOM 769 O LEU A 54 3.509 3.298 -3.801 1.00 0.00 O ATOM 770 CB LEU A 54 1.153 5.265 -4.787 1.00 0.00 C ATOM 771 CG LEU A 54 -0.182 5.927 -4.436 1.00 0.00 C ATOM 772 CD1 LEU A 54 -1.157 5.801 -5.595 1.00 0.00 C ATOM 773 CD2 LEU A 54 -0.772 5.309 -3.177 1.00 0.00 C ATOM 0 H LEU A 54 2.249 7.372 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 54 1.796 4.877 -2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.556 5.747 -5.678 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.966 4.223 -5.045 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.001 6.985 -4.247 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -2.101 6.277 -5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.740 6.289 -6.476 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -1.330 4.747 -5.812 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.720 5.793 -2.944 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -0.938 4.244 -3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -0.081 5.447 -2.346 1.00 0.00 H new ATOM 784 N GLU A 55 4.384 5.131 -4.758 1.00 0.00 N ATOM 785 CA GLU A 55 5.598 4.453 -5.189 1.00 0.00 C ATOM 786 C GLU A 55 6.390 3.966 -3.981 1.00 0.00 C ATOM 787 O GLU A 55 6.929 2.861 -3.990 1.00 0.00 O ATOM 788 CB GLU A 55 6.451 5.380 -6.063 1.00 0.00 C ATOM 789 CG GLU A 55 7.649 4.690 -6.693 1.00 0.00 C ATOM 790 CD GLU A 55 8.382 5.574 -7.682 1.00 0.00 C ATOM 791 OE1 GLU A 55 8.033 5.547 -8.882 1.00 0.00 O ATOM 792 OE2 GLU A 55 9.316 6.290 -7.268 1.00 0.00 O ATOM 0 H GLU A 55 4.339 6.119 -5.009 1.00 0.00 H new ATOM 0 HA GLU A 55 5.319 3.586 -5.788 1.00 0.00 H new ATOM 0 HB2 GLU A 55 5.826 5.798 -6.853 1.00 0.00 H new ATOM 0 HB3 GLU A 55 6.801 6.216 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.339 4.381 -5.908 1.00 0.00 H new ATOM 0 HG3 GLU A 55 7.316 3.784 -7.200 1.00 0.00 H new ATOM 797 N ALA A 56 6.431 4.781 -2.932 1.00 0.00 N ATOM 798 CA ALA A 56 7.117 4.408 -1.702 1.00 0.00 C ATOM 799 C ALA A 56 6.453 3.189 -1.065 1.00 0.00 C ATOM 800 O ALA A 56 7.129 2.282 -0.577 1.00 0.00 O ATOM 801 CB ALA A 56 7.128 5.575 -0.728 1.00 0.00 C ATOM 0 H ALA A 56 5.997 5.704 -2.910 1.00 0.00 H new ATOM 0 HA ALA A 56 8.147 4.149 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 56 7.644 5.281 0.186 1.00 0.00 H new ATOM 0 HB2 ALA A 56 7.645 6.421 -1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.103 5.860 -0.491 1.00 0.00 H new ATOM 807 N ILE A 57 5.124 3.171 -1.097 1.00 0.00 N ATOM 808 CA ILE A 57 4.351 2.068 -0.537 1.00 0.00 C ATOM 809 C ILE A 57 4.583 0.793 -1.344 1.00 0.00 C ATOM 810 O ILE A 57 4.640 -0.308 -0.799 1.00 0.00 O ATOM 811 CB ILE A 57 2.844 2.396 -0.521 1.00 0.00 C ATOM 812 CG1 ILE A 57 2.602 3.711 0.220 1.00 0.00 C ATOM 813 CG2 ILE A 57 2.052 1.267 0.129 1.00 0.00 C ATOM 814 CD1 ILE A 57 1.165 4.182 0.174 1.00 0.00 C ATOM 0 H ILE A 57 4.557 3.913 -1.508 1.00 0.00 H new ATOM 0 HA ILE A 57 4.687 1.916 0.489 1.00 0.00 H new ATOM 0 HB ILE A 57 2.502 2.502 -1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 57 2.902 3.591 1.261 1.00 0.00 H new ATOM 0 HG13 ILE A 57 3.241 4.482 -0.209 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.992 1.520 0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.205 0.345 -0.432 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.392 1.128 1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.072 5.120 0.721 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.865 4.335 -0.863 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.521 3.430 0.631 1.00 0.00 H new ATOM 825 N LEU A 58 4.727 0.956 -2.649 1.00 0.00 N ATOM 826 CA LEU A 58 4.977 -0.169 -3.536 1.00 0.00 C ATOM 827 C LEU A 58 6.383 -0.722 -3.287 1.00 0.00 C ATOM 828 O LEU A 58 6.582 -1.935 -3.215 1.00 0.00 O ATOM 829 CB LEU A 58 4.805 0.285 -4.999 1.00 0.00 C ATOM 830 CG LEU A 58 4.523 -0.813 -6.037 1.00 0.00 C ATOM 831 CD1 LEU A 58 5.775 -1.615 -6.351 1.00 0.00 C ATOM 832 CD2 LEU A 58 3.412 -1.731 -5.555 1.00 0.00 C ATOM 0 H LEU A 58 4.675 1.860 -3.119 1.00 0.00 H new ATOM 0 HA LEU A 58 4.261 -0.966 -3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.989 1.006 -5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 58 5.710 0.812 -5.300 1.00 0.00 H new ATOM 0 HG LEU A 58 4.200 -0.325 -6.956 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.540 -2.383 -7.088 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.542 -0.951 -6.750 1.00 0.00 H new ATOM 0 HD13 LEU A 58 6.143 -2.087 -5.440 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.227 -2.502 -6.303 1.00 0.00 H new ATOM 0 HD22 LEU A 58 3.709 -2.200 -4.617 1.00 0.00 H new ATOM 0 HD23 LEU A 58 2.503 -1.151 -5.399 1.00 0.00 H new ATOM 843 N LEU A 59 7.347 0.182 -3.118 1.00 0.00 N ATOM 844 CA LEU A 59 8.746 -0.196 -2.922 1.00 0.00 C ATOM 845 C LEU A 59 8.948 -1.013 -1.645 1.00 0.00 C ATOM 846 O LEU A 59 9.765 -1.933 -1.616 1.00 0.00 O ATOM 847 CB LEU A 59 9.640 1.047 -2.887 1.00 0.00 C ATOM 848 CG LEU A 59 9.718 1.834 -4.198 1.00 0.00 C ATOM 849 CD1 LEU A 59 10.550 3.093 -4.013 1.00 0.00 C ATOM 850 CD2 LEU A 59 10.298 0.972 -5.309 1.00 0.00 C ATOM 0 H LEU A 59 7.183 1.189 -3.113 1.00 0.00 H new ATOM 0 HA LEU A 59 9.028 -0.823 -3.768 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.278 1.713 -2.104 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.648 0.742 -2.605 1.00 0.00 H new ATOM 0 HG LEU A 59 8.707 2.125 -4.483 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.595 3.641 -4.954 1.00 0.00 H new ATOM 0 HD12 LEU A 59 10.093 3.722 -3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.559 2.820 -3.703 1.00 0.00 H new ATOM 0 HD21 LEU A 59 10.345 1.550 -6.232 1.00 0.00 H new ATOM 0 HD22 LEU A 59 11.301 0.649 -5.032 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.664 0.098 -5.460 1.00 0.00 H new ATOM 861 N VAL A 60 8.219 -0.675 -0.587 1.00 0.00 N ATOM 862 CA VAL A 60 8.348 -1.397 0.673 1.00 0.00 C ATOM 863 C VAL A 60 7.659 -2.760 0.595 1.00 0.00 C ATOM 864 O VAL A 60 8.147 -3.748 1.148 1.00 0.00 O ATOM 865 CB VAL A 60 7.799 -0.579 1.869 1.00 0.00 C ATOM 866 CG1 VAL A 60 6.341 -0.210 1.677 1.00 0.00 C ATOM 867 CG2 VAL A 60 7.987 -1.332 3.175 1.00 0.00 C ATOM 0 H VAL A 60 7.540 0.086 -0.576 1.00 0.00 H new ATOM 0 HA VAL A 60 9.413 -1.554 0.844 1.00 0.00 H new ATOM 0 HB VAL A 60 8.373 0.347 1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 60 5.994 0.363 2.537 1.00 0.00 H new ATOM 0 HG12 VAL A 60 6.234 0.391 0.774 1.00 0.00 H new ATOM 0 HG13 VAL A 60 5.745 -1.118 1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 60 7.593 -0.736 3.998 1.00 0.00 H new ATOM 0 HG22 VAL A 60 7.454 -2.282 3.127 1.00 0.00 H new ATOM 0 HG23 VAL A 60 9.048 -1.519 3.338 1.00 0.00 H new ATOM 877 N TRP A 61 6.547 -2.813 -0.129 1.00 0.00 N ATOM 878 CA TRP A 61 5.798 -4.052 -0.295 1.00 0.00 C ATOM 879 C TRP A 61 6.620 -5.056 -1.106 1.00 0.00 C ATOM 880 O TRP A 61 6.589 -6.258 -0.837 1.00 0.00 O ATOM 881 CB TRP A 61 4.458 -3.762 -0.985 1.00 0.00 C ATOM 882 CG TRP A 61 3.452 -4.879 -0.892 1.00 0.00 C ATOM 883 CD1 TRP A 61 3.602 -6.087 -0.270 1.00 0.00 C ATOM 884 CD2 TRP A 61 2.128 -4.878 -1.439 1.00 0.00 C ATOM 885 NE1 TRP A 61 2.458 -6.836 -0.405 1.00 0.00 N ATOM 886 CE2 TRP A 61 1.538 -6.114 -1.112 1.00 0.00 C ATOM 887 CE3 TRP A 61 1.386 -3.951 -2.173 1.00 0.00 C ATOM 888 CZ2 TRP A 61 0.240 -6.442 -1.494 1.00 0.00 C ATOM 889 CZ3 TRP A 61 0.098 -4.278 -2.549 1.00 0.00 C ATOM 890 CH2 TRP A 61 -0.464 -5.514 -2.208 1.00 0.00 C ATOM 0 H TRP A 61 6.144 -2.010 -0.611 1.00 0.00 H new ATOM 0 HA TRP A 61 5.596 -4.485 0.685 1.00 0.00 H new ATOM 0 HB2 TRP A 61 4.025 -2.863 -0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 61 4.645 -3.545 -2.037 1.00 0.00 H new ATOM 0 HD1 TRP A 61 4.492 -6.407 0.252 1.00 0.00 H new ATOM 0 HE1 TRP A 61 2.318 -7.777 -0.038 1.00 0.00 H new ATOM 0 HE3 TRP A 61 1.811 -2.995 -2.442 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 -0.195 -7.396 -1.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 -0.486 -3.568 -3.116 1.00 0.00 H new ATOM 0 HH2 TRP A 61 -1.475 -5.739 -2.516 1.00 0.00 H new ATOM 900 N LEU A 62 7.372 -4.547 -2.085 1.00 0.00 N ATOM 901 CA LEU A 62 8.242 -5.378 -2.918 1.00 0.00 C ATOM 902 C LEU A 62 9.218 -6.188 -2.074 1.00 0.00 C ATOM 903 O LEU A 62 9.574 -7.313 -2.429 1.00 0.00 O ATOM 904 CB LEU A 62 9.037 -4.510 -3.896 1.00 0.00 C ATOM 905 CG LEU A 62 8.231 -3.868 -5.025 1.00 0.00 C ATOM 906 CD1 LEU A 62 9.098 -2.885 -5.794 1.00 0.00 C ATOM 907 CD2 LEU A 62 7.682 -4.937 -5.957 1.00 0.00 C ATOM 0 H LEU A 62 7.395 -3.555 -2.321 1.00 0.00 H new ATOM 0 HA LEU A 62 7.599 -6.064 -3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 62 9.530 -3.718 -3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 62 9.823 -5.122 -4.339 1.00 0.00 H new ATOM 0 HG LEU A 62 7.391 -3.325 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.513 -2.434 -6.596 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.450 -2.105 -5.119 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.953 -3.410 -6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 62 7.110 -4.465 -6.756 1.00 0.00 H new ATOM 0 HD22 LEU A 62 8.508 -5.503 -6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.034 -5.610 -5.396 1.00 0.00 H new ATOM 918 N ASP A 63 9.648 -5.606 -0.966 1.00 0.00 N ATOM 919 CA ASP A 63 10.635 -6.235 -0.103 1.00 0.00 C ATOM 920 C ASP A 63 9.995 -7.250 0.837 1.00 0.00 C ATOM 921 O ASP A 63 10.525 -8.343 1.037 1.00 0.00 O ATOM 922 CB ASP A 63 11.373 -5.168 0.705 1.00 0.00 C ATOM 923 CG ASP A 63 12.280 -5.769 1.756 1.00 0.00 C ATOM 924 OD1 ASP A 63 13.393 -6.207 1.402 1.00 0.00 O ATOM 925 OD2 ASP A 63 11.881 -5.803 2.939 1.00 0.00 O ATOM 0 H ASP A 63 9.327 -4.694 -0.642 1.00 0.00 H new ATOM 0 HA ASP A 63 11.343 -6.769 -0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 63 11.963 -4.548 0.030 1.00 0.00 H new ATOM 0 HB3 ASP A 63 10.647 -4.513 1.186 1.00 0.00 H new ATOM 929 N GLU A 64 8.857 -6.884 1.412 1.00 0.00 N ATOM 930 CA GLU A 64 8.199 -7.727 2.402 1.00 0.00 C ATOM 931 C GLU A 64 7.556 -8.949 1.756 1.00 0.00 C ATOM 932 O GLU A 64 7.687 -10.071 2.253 1.00 0.00 O ATOM 933 CB GLU A 64 7.155 -6.923 3.174 1.00 0.00 C ATOM 934 CG GLU A 64 7.741 -5.718 3.888 1.00 0.00 C ATOM 935 CD GLU A 64 6.817 -5.163 4.947 1.00 0.00 C ATOM 936 OE1 GLU A 64 6.516 -5.899 5.913 1.00 0.00 O ATOM 937 OE2 GLU A 64 6.417 -3.989 4.833 1.00 0.00 O ATOM 0 H GLU A 64 8.371 -6.010 1.210 1.00 0.00 H new ATOM 0 HA GLU A 64 8.960 -8.080 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 64 6.380 -6.588 2.485 1.00 0.00 H new ATOM 0 HB3 GLU A 64 6.673 -7.572 3.905 1.00 0.00 H new ATOM 0 HG2 GLU A 64 8.688 -5.999 4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 64 7.960 -4.939 3.158 1.00 0.00 H new ATOM 942 N ALA A 65 6.876 -8.737 0.641 1.00 0.00 N ATOM 943 CA ALA A 65 6.235 -9.831 -0.066 1.00 0.00 C ATOM 944 C ALA A 65 7.224 -10.512 -1.006 1.00 0.00 C ATOM 945 O ALA A 65 7.054 -10.505 -2.228 1.00 0.00 O ATOM 946 CB ALA A 65 5.017 -9.337 -0.828 1.00 0.00 C ATOM 0 H ALA A 65 6.755 -7.821 0.208 1.00 0.00 H new ATOM 0 HA ALA A 65 5.900 -10.565 0.667 1.00 0.00 H new ATOM 0 HB1 ALA A 65 4.551 -10.172 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 65 4.302 -8.902 -0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 65 5.322 -8.581 -1.552 1.00 0.00 H new