USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 495 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 5 TYR OH : rot 110:sc= 0.724 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -6.17! C(o=-6.2!,f=-13!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.28 X(o=-0.28,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.279 4.228 -4.711 1.00 0.00 N ATOM 23 CA PHE A 2 9.175 5.146 -4.455 1.00 0.00 C ATOM 24 C PHE A 2 8.983 5.365 -2.956 1.00 0.00 C ATOM 25 O PHE A 2 9.799 4.926 -2.145 1.00 0.00 O ATOM 26 CB PHE A 2 7.886 4.617 -5.086 1.00 0.00 C ATOM 27 CG PHE A 2 7.817 4.820 -6.572 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.301 5.992 -7.100 1.00 0.00 C ATOM 29 CD2 PHE A 2 8.268 3.839 -7.440 1.00 0.00 C ATOM 30 CE1 PHE A 2 7.237 6.183 -8.467 1.00 0.00 C ATOM 31 CE2 PHE A 2 8.208 4.024 -8.808 1.00 0.00 C ATOM 32 CZ PHE A 2 7.690 5.197 -9.323 1.00 0.00 C ATOM 0 HA PHE A 2 9.419 6.106 -4.909 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.795 3.553 -4.868 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.034 5.112 -4.620 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.945 6.765 -6.436 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.671 2.919 -7.043 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.833 7.102 -8.866 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.566 3.253 -9.474 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.639 5.343 -10.392 1.00 0.00 H new ATOM 42 N ASP A 3 7.897 6.045 -2.594 1.00 0.00 N ATOM 43 CA ASP A 3 7.604 6.334 -1.192 1.00 0.00 C ATOM 44 C ASP A 3 6.867 5.177 -0.521 1.00 0.00 C ATOM 45 O ASP A 3 5.664 5.005 -0.705 1.00 0.00 O ATOM 46 CB ASP A 3 6.771 7.612 -1.081 1.00 0.00 C ATOM 47 CG ASP A 3 7.492 8.823 -1.638 1.00 0.00 C ATOM 48 OD1 ASP A 3 7.457 9.019 -2.871 1.00 0.00 O ATOM 49 OD2 ASP A 3 8.090 9.577 -0.841 1.00 0.00 O ATOM 0 H ASP A 3 7.206 6.406 -3.252 1.00 0.00 H new ATOM 0 HA ASP A 3 8.555 6.472 -0.677 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.830 7.476 -1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.522 7.790 -0.035 1.00 0.00 H new ATOM 54 N ILE A 4 7.600 4.390 0.261 1.00 0.00 N ATOM 55 CA ILE A 4 7.026 3.255 0.971 1.00 0.00 C ATOM 56 C ILE A 4 6.405 3.689 2.297 1.00 0.00 C ATOM 57 O ILE A 4 6.998 4.462 3.050 1.00 0.00 O ATOM 58 CB ILE A 4 8.092 2.183 1.255 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.948 1.927 0.012 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.430 0.896 1.718 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.177 1.089 0.285 1.00 0.00 C ATOM 0 H ILE A 4 8.599 4.520 0.419 1.00 0.00 H new ATOM 0 HA ILE A 4 6.252 2.838 0.327 1.00 0.00 H new ATOM 0 HB ILE A 4 8.745 2.547 2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.339 1.429 -0.742 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.257 2.884 -0.409 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.194 0.145 1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.863 1.086 2.629 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.757 0.533 0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.735 0.949 -0.641 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.808 1.596 1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.875 0.118 0.678 1.00 0.00 H new ATOM 73 N TYR A 5 5.207 3.182 2.573 1.00 0.00 N ATOM 74 CA TYR A 5 4.496 3.505 3.805 1.00 0.00 C ATOM 75 C TYR A 5 4.441 2.291 4.726 1.00 0.00 C ATOM 76 O TYR A 5 4.604 1.155 4.279 1.00 0.00 O ATOM 77 CB TYR A 5 3.074 3.976 3.491 1.00 0.00 C ATOM 78 CG TYR A 5 3.009 5.231 2.649 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.207 5.181 1.274 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.748 6.466 3.229 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.145 6.326 0.502 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.685 7.615 2.463 1.00 0.00 C ATOM 83 CZ TYR A 5 2.885 7.540 1.102 1.00 0.00 C ATOM 84 OH TYR A 5 2.824 8.682 0.336 1.00 0.00 O ATOM 0 H TYR A 5 4.706 2.542 1.956 1.00 0.00 H new ATOM 0 HA TYR A 5 5.036 4.307 4.309 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.544 3.176 2.973 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.546 4.153 4.428 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.413 4.232 0.801 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.592 6.530 4.296 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.299 6.270 -0.565 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.480 8.567 2.929 1.00 0.00 H new ATOM 0 HH TYR A 5 1.897 8.997 0.292 1.00 0.00 H new ATOM 94 N VAL A 6 4.209 2.536 6.012 1.00 0.00 N ATOM 95 CA VAL A 6 4.127 1.458 6.991 1.00 0.00 C ATOM 96 C VAL A 6 2.716 1.343 7.562 1.00 0.00 C ATOM 97 O VAL A 6 2.117 2.338 7.971 1.00 0.00 O ATOM 98 CB VAL A 6 5.136 1.660 8.142 1.00 0.00 C ATOM 99 CG1 VAL A 6 4.925 3.008 8.815 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.033 0.529 9.155 1.00 0.00 C ATOM 0 H VAL A 6 4.075 3.470 6.400 1.00 0.00 H new ATOM 0 HA VAL A 6 4.377 0.534 6.470 1.00 0.00 H new ATOM 0 HB VAL A 6 6.140 1.646 7.719 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.647 3.128 9.623 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.062 3.805 8.084 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.915 3.058 9.221 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.753 0.692 9.957 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.026 0.504 9.571 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.246 -0.420 8.663 1.00 0.00 H new ATOM 110 N VAL A 7 2.189 0.122 7.579 1.00 0.00 N ATOM 111 CA VAL A 7 0.847 -0.130 8.093 1.00 0.00 C ATOM 112 C VAL A 7 0.840 -0.136 9.618 1.00 0.00 C ATOM 113 O VAL A 7 1.663 -0.801 10.247 1.00 0.00 O ATOM 114 CB VAL A 7 0.295 -1.473 7.582 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.220 -1.519 7.716 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.721 -1.716 6.142 1.00 0.00 C ATOM 0 H VAL A 7 2.673 -0.710 7.242 1.00 0.00 H new ATOM 0 HA VAL A 7 0.209 0.676 7.731 1.00 0.00 H new ATOM 0 HB VAL A 7 0.712 -2.270 8.197 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.589 -2.477 7.349 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.496 -1.401 8.764 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.662 -0.712 7.131 1.00 0.00 H new ATOM 0 HG21 VAL A 7 0.320 -2.670 5.800 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.339 -0.915 5.509 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.809 -1.737 6.083 1.00 0.00 H new ATOM 126 N THR A 8 -0.092 0.607 10.209 1.00 0.00 N ATOM 127 CA THR A 8 -0.194 0.689 11.662 1.00 0.00 C ATOM 128 C THR A 8 -1.648 0.671 12.126 1.00 0.00 C ATOM 129 O THR A 8 -1.949 1.053 13.258 1.00 0.00 O ATOM 130 CB THR A 8 0.485 1.965 12.195 1.00 0.00 C ATOM 131 OG1 THR A 8 -0.150 3.124 11.644 1.00 0.00 O ATOM 132 CG2 THR A 8 1.966 1.980 11.843 1.00 0.00 C ATOM 0 H THR A 8 -0.786 1.159 9.705 1.00 0.00 H new ATOM 0 HA THR A 8 0.316 -0.188 12.061 1.00 0.00 H new ATOM 0 HB THR A 8 0.385 1.975 13.280 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.286 3.931 11.989 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.423 2.891 12.230 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.454 1.112 12.287 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.083 1.948 10.760 1.00 0.00 H new ATOM 140 N ALA A 9 -2.545 0.222 11.254 1.00 0.00 N ATOM 141 CA ALA A 9 -3.965 0.158 11.586 1.00 0.00 C ATOM 142 C ALA A 9 -4.588 -1.153 11.118 1.00 0.00 C ATOM 143 O ALA A 9 -5.777 -1.394 11.328 1.00 0.00 O ATOM 144 CB ALA A 9 -4.704 1.340 10.977 1.00 0.00 C ATOM 0 H ALA A 9 -2.315 -0.102 10.315 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.056 0.203 12.671 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.762 1.279 11.233 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.289 2.269 11.368 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.591 1.320 9.893 1.00 0.00 H new ATOM 150 N ASP A 10 -3.776 -1.996 10.486 1.00 0.00 N ATOM 151 CA ASP A 10 -4.240 -3.286 9.985 1.00 0.00 C ATOM 152 C ASP A 10 -5.392 -3.112 9.000 1.00 0.00 C ATOM 153 O ASP A 10 -6.556 -3.054 9.395 1.00 0.00 O ATOM 154 CB ASP A 10 -4.677 -4.187 11.143 1.00 0.00 C ATOM 155 CG ASP A 10 -5.100 -5.565 10.675 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.299 -5.748 10.373 1.00 0.00 O ATOM 157 OD2 ASP A 10 -4.233 -6.461 10.608 1.00 0.00 O ATOM 0 H ASP A 10 -2.789 -1.808 10.308 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.408 -3.757 9.462 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.857 -4.284 11.854 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.505 -3.716 11.674 1.00 0.00 H new ATOM 162 N TYR A 11 -5.059 -3.023 7.715 1.00 0.00 N ATOM 163 CA TYR A 11 -6.071 -2.862 6.678 1.00 0.00 C ATOM 164 C TYR A 11 -6.469 -4.219 6.111 1.00 0.00 C ATOM 165 O TYR A 11 -5.918 -4.674 5.108 1.00 0.00 O ATOM 166 CB TYR A 11 -5.555 -1.953 5.559 1.00 0.00 C ATOM 167 CG TYR A 11 -6.617 -1.560 4.556 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.477 -0.497 4.806 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.762 -2.251 3.359 1.00 0.00 C ATOM 170 CE1 TYR A 11 -8.449 -0.134 3.893 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.732 -1.894 2.440 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.572 -0.836 2.712 1.00 0.00 C ATOM 173 OH TYR A 11 -9.538 -0.477 1.801 1.00 0.00 O ATOM 0 H TYR A 11 -4.100 -3.060 7.369 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.950 -2.397 7.125 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.134 -1.050 6.001 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.744 -2.460 5.036 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.384 0.055 5.730 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.106 -3.081 3.143 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.109 0.695 4.103 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.831 -2.441 1.514 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.490 -1.071 1.023 1.00 0.00 H new ATOM 183 N LEU A 12 -7.424 -4.867 6.770 1.00 0.00 N ATOM 184 CA LEU A 12 -7.898 -6.177 6.343 1.00 0.00 C ATOM 185 C LEU A 12 -9.333 -6.091 5.821 1.00 0.00 C ATOM 186 O LEU A 12 -10.261 -5.858 6.594 1.00 0.00 O ATOM 187 CB LEU A 12 -7.829 -7.165 7.508 1.00 0.00 C ATOM 188 CG LEU A 12 -8.249 -8.598 7.172 1.00 0.00 C ATOM 189 CD1 LEU A 12 -7.249 -9.243 6.225 1.00 0.00 C ATOM 190 CD2 LEU A 12 -8.392 -9.419 8.445 1.00 0.00 C ATOM 0 H LEU A 12 -7.886 -4.504 7.604 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.255 -6.527 5.535 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.808 -7.182 7.889 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.464 -6.797 8.314 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.217 -8.566 6.671 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.566 -10.261 5.999 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.197 -8.666 5.302 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.266 -9.265 6.694 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.691 -10.436 8.191 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.438 -9.442 8.972 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.149 -8.968 9.086 1.00 0.00 H new ATOM 202 N PRO A 13 -9.537 -6.276 4.502 1.00 0.00 N ATOM 203 CA PRO A 13 -10.875 -6.220 3.903 1.00 0.00 C ATOM 204 C PRO A 13 -11.821 -7.243 4.517 1.00 0.00 C ATOM 205 O PRO A 13 -11.402 -8.333 4.907 1.00 0.00 O ATOM 206 CB PRO A 13 -10.629 -6.558 2.429 1.00 0.00 C ATOM 207 CG PRO A 13 -9.193 -6.238 2.199 1.00 0.00 C ATOM 208 CD PRO A 13 -8.495 -6.542 3.493 1.00 0.00 C ATOM 0 HA PRO A 13 -11.346 -5.249 4.060 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.838 -7.608 2.224 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.275 -5.971 1.776 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.785 -6.836 1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.065 -5.192 1.922 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.149 -7.575 3.532 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.621 -5.908 3.639 1.00 0.00 H new ATOM 216 N LEU A 14 -13.097 -6.886 4.603 1.00 0.00 N ATOM 217 CA LEU A 14 -14.096 -7.785 5.165 1.00 0.00 C ATOM 218 C LEU A 14 -14.806 -8.556 4.056 1.00 0.00 C ATOM 219 O LEU A 14 -15.761 -8.067 3.452 1.00 0.00 O ATOM 220 CB LEU A 14 -15.115 -7.010 6.011 1.00 0.00 C ATOM 221 CG LEU A 14 -15.702 -5.755 5.355 1.00 0.00 C ATOM 222 CD1 LEU A 14 -17.092 -5.472 5.902 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.793 -4.555 5.584 1.00 0.00 C ATOM 0 H LEU A 14 -13.462 -5.986 4.293 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.584 -8.497 5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.934 -7.682 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.638 -6.720 6.947 1.00 0.00 H new ATOM 0 HG LEU A 14 -15.777 -5.933 4.282 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -17.495 -4.578 5.426 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -17.745 -6.320 5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -17.034 -5.315 6.979 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -15.227 -3.674 5.111 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.688 -4.377 6.654 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.813 -4.753 5.151 1.00 0.00 H new ATOM 235 N GLY A 15 -14.323 -9.765 3.792 1.00 0.00 N ATOM 236 CA GLY A 15 -14.916 -10.596 2.761 1.00 0.00 C ATOM 237 C GLY A 15 -14.415 -10.247 1.374 1.00 0.00 C ATOM 238 O GLY A 15 -13.215 -10.324 1.104 1.00 0.00 O ATOM 0 H GLY A 15 -13.529 -10.185 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -14.695 -11.643 2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.000 -10.487 2.790 1.00 0.00 H new ATOM 242 N ALA A 16 -15.334 -9.862 0.495 1.00 0.00 N ATOM 243 CA ALA A 16 -14.983 -9.502 -0.873 1.00 0.00 C ATOM 244 C ALA A 16 -15.157 -8.006 -1.112 1.00 0.00 C ATOM 245 O ALA A 16 -16.279 -7.514 -1.233 1.00 0.00 O ATOM 246 CB ALA A 16 -15.827 -10.297 -1.859 1.00 0.00 C ATOM 0 H ALA A 16 -16.329 -9.791 0.707 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.932 -9.747 -1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.555 -10.019 -2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.649 -11.363 -1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.882 -10.080 -1.693 1.00 0.00 H new ATOM 252 N GLU A 17 -14.039 -7.288 -1.177 1.00 0.00 N ATOM 253 CA GLU A 17 -14.069 -5.847 -1.404 1.00 0.00 C ATOM 254 C GLU A 17 -13.789 -5.527 -2.869 1.00 0.00 C ATOM 255 O GLU A 17 -12.952 -6.167 -3.505 1.00 0.00 O ATOM 256 CB GLU A 17 -13.042 -5.147 -0.510 1.00 0.00 C ATOM 257 CG GLU A 17 -13.175 -3.632 -0.496 1.00 0.00 C ATOM 258 CD GLU A 17 -14.496 -3.167 0.084 1.00 0.00 C ATOM 259 OE1 GLU A 17 -14.571 -2.982 1.317 1.00 0.00 O ATOM 260 OE2 GLU A 17 -15.457 -2.988 -0.694 1.00 0.00 O ATOM 0 H GLU A 17 -13.103 -7.680 -1.076 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.065 -5.482 -1.153 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.145 -5.521 0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.040 -5.412 -0.847 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.357 -3.205 0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -13.076 -3.253 -1.513 1.00 0.00 H new ATOM 267 N GLN A 18 -14.497 -4.533 -3.399 1.00 0.00 N ATOM 268 CA GLN A 18 -14.327 -4.133 -4.792 1.00 0.00 C ATOM 269 C GLN A 18 -13.072 -3.283 -4.968 1.00 0.00 C ATOM 270 O GLN A 18 -12.919 -2.245 -4.324 1.00 0.00 O ATOM 271 CB GLN A 18 -15.554 -3.358 -5.276 1.00 0.00 C ATOM 272 CG GLN A 18 -16.851 -4.141 -5.158 1.00 0.00 C ATOM 273 CD GLN A 18 -18.048 -3.371 -5.681 1.00 0.00 C ATOM 274 OE1 GLN A 18 -18.393 -3.462 -6.859 1.00 0.00 O ATOM 275 NE2 GLN A 18 -18.685 -2.602 -4.804 1.00 0.00 N ATOM 0 H GLN A 18 -15.192 -3.991 -2.886 1.00 0.00 H new ATOM 0 HA GLN A 18 -14.217 -5.037 -5.391 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.642 -2.436 -4.701 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.405 -3.071 -6.317 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -16.757 -5.077 -5.709 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -17.020 -4.402 -4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -18.364 -2.557 -3.837 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -19.495 -2.057 -5.098 1.00 0.00 H new ATOM 284 N ASP A 19 -12.180 -3.733 -5.848 1.00 0.00 N ATOM 285 CA ASP A 19 -10.934 -3.022 -6.117 1.00 0.00 C ATOM 286 C ASP A 19 -10.159 -2.770 -4.827 1.00 0.00 C ATOM 287 O ASP A 19 -9.934 -1.624 -4.438 1.00 0.00 O ATOM 288 CB ASP A 19 -11.220 -1.697 -6.827 1.00 0.00 C ATOM 289 CG ASP A 19 -11.831 -1.896 -8.200 1.00 0.00 C ATOM 290 OD1 ASP A 19 -13.065 -2.064 -8.282 1.00 0.00 O ATOM 291 OD2 ASP A 19 -11.073 -1.886 -9.192 1.00 0.00 O ATOM 0 H ASP A 19 -12.299 -4.590 -6.388 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.322 -3.647 -6.767 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.895 -1.099 -6.215 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.293 -1.132 -6.924 1.00 0.00 H new ATOM 296 N ALA A 20 -9.756 -3.851 -4.167 1.00 0.00 N ATOM 297 CA ALA A 20 -9.007 -3.751 -2.920 1.00 0.00 C ATOM 298 C ALA A 20 -7.933 -4.831 -2.833 1.00 0.00 C ATOM 299 O ALA A 20 -7.924 -5.777 -3.621 1.00 0.00 O ATOM 300 CB ALA A 20 -9.948 -3.849 -1.730 1.00 0.00 C ATOM 0 H ALA A 20 -9.936 -4.807 -4.475 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.512 -2.780 -2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.375 -3.773 -0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.676 -3.039 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.469 -4.806 -1.756 1.00 0.00 H new ATOM 306 N ILE A 21 -7.030 -4.681 -1.869 1.00 0.00 N ATOM 307 CA ILE A 21 -5.953 -5.642 -1.672 1.00 0.00 C ATOM 308 C ILE A 21 -5.770 -5.958 -0.189 1.00 0.00 C ATOM 309 O ILE A 21 -5.732 -5.056 0.648 1.00 0.00 O ATOM 310 CB ILE A 21 -4.620 -5.127 -2.253 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.488 -6.114 -1.950 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.295 -3.746 -1.699 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.186 -5.778 -2.645 1.00 0.00 C ATOM 0 H ILE A 21 -7.024 -3.901 -1.211 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.236 -6.551 -2.203 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.722 -5.045 -3.335 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.319 -6.140 -0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.801 -7.115 -2.248 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.351 -3.398 -2.119 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.090 -3.050 -1.967 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.211 -3.800 -0.614 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.432 -6.520 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.338 -5.781 -3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.849 -4.791 -2.329 1.00 0.00 H new ATOM 325 N THR A 22 -5.661 -7.244 0.127 1.00 0.00 N ATOM 326 CA THR A 22 -5.484 -7.679 1.507 1.00 0.00 C ATOM 327 C THR A 22 -4.120 -7.259 2.044 1.00 0.00 C ATOM 328 O THR A 22 -3.092 -7.493 1.407 1.00 0.00 O ATOM 329 CB THR A 22 -5.629 -9.207 1.640 1.00 0.00 C ATOM 330 OG1 THR A 22 -6.902 -9.625 1.132 1.00 0.00 O ATOM 331 CG2 THR A 22 -5.493 -9.640 3.092 1.00 0.00 C ATOM 0 H THR A 22 -5.692 -8.003 -0.554 1.00 0.00 H new ATOM 0 HA THR A 22 -6.267 -7.197 2.093 1.00 0.00 H new ATOM 0 HB THR A 22 -4.834 -9.676 1.060 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.985 -10.598 1.219 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.599 -10.723 3.160 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.513 -9.347 3.469 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.269 -9.161 3.689 1.00 0.00 H new ATOM 339 N LEU A 23 -4.118 -6.638 3.220 1.00 0.00 N ATOM 340 CA LEU A 23 -2.880 -6.186 3.845 1.00 0.00 C ATOM 341 C LEU A 23 -2.845 -6.545 5.324 1.00 0.00 C ATOM 342 O LEU A 23 -3.849 -6.966 5.899 1.00 0.00 O ATOM 343 CB LEU A 23 -2.710 -4.675 3.672 1.00 0.00 C ATOM 344 CG LEU A 23 -2.174 -4.231 2.310 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.067 -2.715 2.247 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.822 -4.874 2.036 1.00 0.00 C ATOM 0 H LEU A 23 -4.960 -6.436 3.759 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.055 -6.696 3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.675 -4.196 3.839 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.035 -4.311 4.446 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.874 -4.558 1.541 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.684 -2.418 1.271 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.052 -2.274 2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.388 -2.366 3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.454 -4.548 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.114 -4.577 2.810 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.928 -5.959 2.039 1.00 0.00 H new ATOM 358 N ARG A 24 -1.675 -6.378 5.933 1.00 0.00 N ATOM 359 CA ARG A 24 -1.493 -6.685 7.345 1.00 0.00 C ATOM 360 C ARG A 24 -0.727 -5.571 8.051 1.00 0.00 C ATOM 361 O ARG A 24 0.153 -4.941 7.465 1.00 0.00 O ATOM 362 CB ARG A 24 -0.746 -8.009 7.501 1.00 0.00 C ATOM 363 CG ARG A 24 -1.500 -9.200 6.931 1.00 0.00 C ATOM 364 CD ARG A 24 -0.715 -10.490 7.097 1.00 0.00 C ATOM 365 NE ARG A 24 -0.561 -10.862 8.501 1.00 0.00 N ATOM 366 CZ ARG A 24 -0.297 -12.100 8.911 1.00 0.00 C ATOM 367 NH1 ARG A 24 -0.161 -13.080 8.028 1.00 0.00 N ATOM 368 NH2 ARG A 24 -0.173 -12.358 10.205 1.00 0.00 N ATOM 0 H ARG A 24 -0.837 -6.030 5.467 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.478 -6.770 7.805 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.222 -7.931 7.007 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.551 -8.185 8.559 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.465 -9.294 7.430 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.703 -9.031 5.874 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.222 -11.294 6.563 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.269 -10.376 6.642 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.661 -10.132 9.206 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -0.259 -12.886 7.031 1.00 0.00 H new ATOM 0 HH12 ARG A 24 0.041 -14.028 8.345 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.280 -11.607 10.887 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.029 -13.307 10.519 1.00 0.00 H new ATOM 382 N GLU A 25 -1.070 -5.333 9.314 1.00 0.00 N ATOM 383 CA GLU A 25 -0.413 -4.297 10.103 1.00 0.00 C ATOM 384 C GLU A 25 1.046 -4.653 10.362 1.00 0.00 C ATOM 385 O GLU A 25 1.345 -5.531 11.172 1.00 0.00 O ATOM 386 CB GLU A 25 -1.145 -4.096 11.432 1.00 0.00 C ATOM 387 CG GLU A 25 -0.423 -3.168 12.398 1.00 0.00 C ATOM 388 CD GLU A 25 -1.205 -2.930 13.675 1.00 0.00 C ATOM 389 OE1 GLU A 25 -1.171 -3.808 14.564 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.851 -1.867 13.788 1.00 0.00 O ATOM 0 H GLU A 25 -1.799 -5.844 9.812 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.446 -3.368 9.534 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.138 -3.695 11.232 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.284 -5.066 11.910 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.549 -3.594 12.646 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.237 -2.213 11.907 1.00 0.00 H new ATOM 397 N GLY A 26 1.949 -3.969 9.668 1.00 0.00 N ATOM 398 CA GLY A 26 3.365 -4.225 9.844 1.00 0.00 C ATOM 399 C GLY A 26 4.091 -4.450 8.533 1.00 0.00 C ATOM 400 O GLY A 26 5.259 -4.839 8.527 1.00 0.00 O ATOM 0 H GLY A 26 1.725 -3.243 8.988 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.819 -3.382 10.365 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.494 -5.101 10.480 1.00 0.00 H new ATOM 404 N GLN A 27 3.406 -4.211 7.416 1.00 0.00 N ATOM 405 CA GLN A 27 4.018 -4.396 6.104 1.00 0.00 C ATOM 406 C GLN A 27 4.391 -3.057 5.480 1.00 0.00 C ATOM 407 O GLN A 27 3.965 -2.001 5.946 1.00 0.00 O ATOM 408 CB GLN A 27 3.092 -5.188 5.169 1.00 0.00 C ATOM 409 CG GLN A 27 1.839 -4.454 4.731 1.00 0.00 C ATOM 410 CD GLN A 27 2.087 -3.513 3.564 1.00 0.00 C ATOM 411 OE1 GLN A 27 2.331 -2.321 3.748 1.00 0.00 O ATOM 412 NE2 GLN A 27 2.037 -4.052 2.352 1.00 0.00 N ATOM 0 H GLN A 27 2.437 -3.892 7.393 1.00 0.00 H new ATOM 0 HA GLN A 27 4.932 -4.972 6.244 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.656 -5.474 4.281 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.798 -6.110 5.670 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.077 -5.181 4.450 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.443 -3.886 5.573 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.831 -5.045 2.244 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.204 -3.473 1.529 1.00 0.00 H new ATOM 421 N TYR A 28 5.193 -3.114 4.423 1.00 0.00 N ATOM 422 CA TYR A 28 5.634 -1.911 3.727 1.00 0.00 C ATOM 423 C TYR A 28 5.201 -1.946 2.264 1.00 0.00 C ATOM 424 O TYR A 28 5.202 -3.006 1.636 1.00 0.00 O ATOM 425 CB TYR A 28 7.157 -1.783 3.820 1.00 0.00 C ATOM 426 CG TYR A 28 7.704 -2.000 5.215 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.777 -0.951 6.124 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.152 -3.251 5.618 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.279 -1.145 7.397 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.654 -3.453 6.890 1.00 0.00 C ATOM 431 CZ TYR A 28 8.717 -2.397 7.775 1.00 0.00 C ATOM 432 OH TYR A 28 9.217 -2.594 9.041 1.00 0.00 O ATOM 0 H TYR A 28 5.552 -3.983 4.028 1.00 0.00 H new ATOM 0 HA TYR A 28 5.172 -1.046 4.203 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.615 -2.505 3.144 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.451 -0.792 3.475 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.436 0.031 5.831 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.108 -4.079 4.927 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.328 -0.320 8.092 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.995 -4.433 7.189 1.00 0.00 H new ATOM 0 HH TYR A 28 9.480 -3.532 9.146 1.00 0.00 H new ATOM 442 N VAL A 29 4.830 -0.788 1.720 1.00 0.00 N ATOM 443 CA VAL A 29 4.398 -0.711 0.327 1.00 0.00 C ATOM 444 C VAL A 29 4.588 0.695 -0.252 1.00 0.00 C ATOM 445 O VAL A 29 4.059 1.673 0.273 1.00 0.00 O ATOM 446 CB VAL A 29 2.917 -1.122 0.190 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.055 -0.370 1.192 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.421 -0.890 -1.229 1.00 0.00 C ATOM 0 H VAL A 29 4.820 0.102 2.218 1.00 0.00 H new ATOM 0 HA VAL A 29 5.023 -1.404 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 29 2.839 -2.188 0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.015 -0.675 1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.391 -0.597 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.141 0.702 1.013 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.375 -1.187 -1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.517 0.166 -1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.016 -1.483 -1.924 1.00 0.00 H new ATOM 458 N GLU A 30 5.341 0.779 -1.348 1.00 0.00 N ATOM 459 CA GLU A 30 5.599 2.047 -2.021 1.00 0.00 C ATOM 460 C GLU A 30 4.398 2.490 -2.852 1.00 0.00 C ATOM 461 O GLU A 30 3.601 1.664 -3.300 1.00 0.00 O ATOM 462 CB GLU A 30 6.827 1.923 -2.920 1.00 0.00 C ATOM 463 CG GLU A 30 6.691 0.852 -3.990 1.00 0.00 C ATOM 464 CD GLU A 30 7.900 0.776 -4.901 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.994 0.427 -4.408 1.00 0.00 O ATOM 466 OE2 GLU A 30 7.755 1.069 -6.106 1.00 0.00 O ATOM 0 H GLU A 30 5.786 -0.025 -1.790 1.00 0.00 H new ATOM 0 HA GLU A 30 5.781 2.800 -1.255 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.014 2.883 -3.400 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.698 1.700 -2.303 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.540 -0.116 -3.512 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.803 1.053 -4.589 1.00 0.00 H new ATOM 473 N VAL A 31 4.280 3.799 -3.055 1.00 0.00 N ATOM 474 CA VAL A 31 3.183 4.359 -3.834 1.00 0.00 C ATOM 475 C VAL A 31 3.591 4.557 -5.292 1.00 0.00 C ATOM 476 O VAL A 31 4.739 4.892 -5.588 1.00 0.00 O ATOM 477 CB VAL A 31 2.705 5.705 -3.248 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.798 6.758 -3.347 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.435 6.173 -3.945 1.00 0.00 C ATOM 0 H VAL A 31 4.933 4.492 -2.689 1.00 0.00 H new ATOM 0 HA VAL A 31 2.361 3.645 -3.787 1.00 0.00 H new ATOM 0 HB VAL A 31 2.478 5.555 -2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.437 7.697 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.675 6.426 -2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.066 6.907 -4.393 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.114 7.123 -3.518 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.630 6.302 -5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.650 5.430 -3.807 1.00 0.00 H new ATOM 489 N LEU A 32 2.642 4.341 -6.197 1.00 0.00 N ATOM 490 CA LEU A 32 2.895 4.486 -7.627 1.00 0.00 C ATOM 491 C LEU A 32 2.335 5.803 -8.159 1.00 0.00 C ATOM 492 O LEU A 32 3.064 6.782 -8.314 1.00 0.00 O ATOM 493 CB LEU A 32 2.271 3.315 -8.389 1.00 0.00 C ATOM 494 CG LEU A 32 2.782 1.929 -7.993 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.930 0.846 -8.634 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.242 1.765 -8.390 1.00 0.00 C ATOM 0 H LEU A 32 1.688 4.064 -5.965 1.00 0.00 H new ATOM 0 HA LEU A 32 3.974 4.488 -7.779 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.191 3.342 -8.242 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.451 3.459 -9.454 1.00 0.00 H new ATOM 0 HG LEU A 32 2.708 1.830 -6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.307 -0.134 -8.342 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.897 0.951 -8.302 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.974 0.943 -9.719 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.589 0.773 -8.100 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.341 1.883 -9.469 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.843 2.521 -7.885 1.00 0.00 H new ATOM 508 N ASP A 33 1.033 5.816 -8.435 1.00 0.00 N ATOM 509 CA ASP A 33 0.366 7.003 -8.961 1.00 0.00 C ATOM 510 C ASP A 33 0.447 8.167 -7.977 1.00 0.00 C ATOM 511 O ASP A 33 0.881 9.263 -8.333 1.00 0.00 O ATOM 512 CB ASP A 33 -1.095 6.682 -9.281 1.00 0.00 C ATOM 513 CG ASP A 33 -1.808 7.828 -9.972 1.00 0.00 C ATOM 514 OD1 ASP A 33 -1.153 8.548 -10.756 1.00 0.00 O ATOM 515 OD2 ASP A 33 -3.019 8.004 -9.729 1.00 0.00 O ATOM 0 H ASP A 33 0.417 5.014 -8.302 1.00 0.00 H new ATOM 0 HA ASP A 33 0.878 7.302 -9.876 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.138 5.797 -9.916 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.620 6.437 -8.357 1.00 0.00 H new ATOM 520 N ALA A 34 0.020 7.922 -6.740 1.00 0.00 N ATOM 521 CA ALA A 34 0.047 8.944 -5.695 1.00 0.00 C ATOM 522 C ALA A 34 -0.813 10.151 -6.066 1.00 0.00 C ATOM 523 O ALA A 34 -0.604 11.251 -5.554 1.00 0.00 O ATOM 524 CB ALA A 34 1.479 9.380 -5.419 1.00 0.00 C ATOM 0 H ALA A 34 -0.350 7.021 -6.436 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.372 8.504 -4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.484 10.141 -4.639 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.064 8.521 -5.091 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.916 9.791 -6.329 1.00 0.00 H new ATOM 530 N ALA A 35 -1.784 9.939 -6.950 1.00 0.00 N ATOM 531 CA ALA A 35 -2.674 11.013 -7.379 1.00 0.00 C ATOM 532 C ALA A 35 -4.006 10.953 -6.638 1.00 0.00 C ATOM 533 O ALA A 35 -4.408 9.896 -6.156 1.00 0.00 O ATOM 534 CB ALA A 35 -2.900 10.944 -8.882 1.00 0.00 C ATOM 0 H ALA A 35 -1.974 9.035 -7.382 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.197 11.963 -7.138 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.566 11.751 -9.187 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.946 11.046 -9.399 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.351 9.985 -9.139 1.00 0.00 H new ATOM 540 N HIS A 36 -4.684 12.098 -6.557 1.00 0.00 N ATOM 541 CA HIS A 36 -5.973 12.193 -5.873 1.00 0.00 C ATOM 542 C HIS A 36 -5.820 11.920 -4.374 1.00 0.00 C ATOM 543 O HIS A 36 -5.577 10.784 -3.968 1.00 0.00 O ATOM 544 CB HIS A 36 -6.980 11.214 -6.483 1.00 0.00 C ATOM 545 CG HIS A 36 -7.332 11.524 -7.905 1.00 0.00 C ATOM 546 ND1 HIS A 36 -8.602 11.882 -8.305 1.00 0.00 N ATOM 547 CD2 HIS A 36 -6.574 11.521 -9.027 1.00 0.00 C ATOM 548 CE1 HIS A 36 -8.610 12.084 -9.611 1.00 0.00 C ATOM 549 NE2 HIS A 36 -7.392 11.872 -10.073 1.00 0.00 N ATOM 0 H HIS A 36 -4.359 12.977 -6.959 1.00 0.00 H new ATOM 0 HA HIS A 36 -6.346 13.209 -6.003 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -6.571 10.205 -6.431 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -7.890 11.221 -5.883 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.522 11.286 -9.088 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.468 12.373 -10.200 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -7.105 11.955 -11.048 1.00 0.00 H new ATOM 558 N PRO A 37 -5.961 12.964 -3.528 1.00 0.00 N ATOM 559 CA PRO A 37 -5.834 12.831 -2.067 1.00 0.00 C ATOM 560 C PRO A 37 -6.724 11.732 -1.492 1.00 0.00 C ATOM 561 O PRO A 37 -6.438 11.187 -0.425 1.00 0.00 O ATOM 562 CB PRO A 37 -6.285 14.201 -1.560 1.00 0.00 C ATOM 563 CG PRO A 37 -5.949 15.121 -2.660 1.00 0.00 C ATOM 564 CD PRO A 37 -6.251 14.360 -3.918 1.00 0.00 C ATOM 0 HA PRO A 37 -4.823 12.552 -1.769 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.353 14.213 -1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.769 14.475 -0.640 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.539 16.036 -2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.900 15.415 -2.620 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.288 14.487 -4.229 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.626 14.687 -4.749 1.00 0.00 H new ATOM 572 N LEU A 38 -7.803 11.416 -2.202 1.00 0.00 N ATOM 573 CA LEU A 38 -8.734 10.380 -1.763 1.00 0.00 C ATOM 574 C LEU A 38 -8.004 9.066 -1.498 1.00 0.00 C ATOM 575 O LEU A 38 -7.853 8.652 -0.349 1.00 0.00 O ATOM 576 CB LEU A 38 -9.827 10.169 -2.815 1.00 0.00 C ATOM 577 CG LEU A 38 -10.903 9.148 -2.440 1.00 0.00 C ATOM 578 CD1 LEU A 38 -11.722 9.644 -1.259 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.804 8.861 -3.633 1.00 0.00 C ATOM 0 H LEU A 38 -8.055 11.862 -3.084 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.194 10.711 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.310 11.126 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.357 9.852 -3.746 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.410 8.220 -2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.482 8.904 -1.007 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.067 9.798 -0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.205 10.586 -1.521 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.564 8.133 -3.348 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.288 9.784 -3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.207 8.461 -4.452 1.00 0.00 H new ATOM 591 N ARG A 39 -7.553 8.418 -2.567 1.00 0.00 N ATOM 592 CA ARG A 39 -6.837 7.154 -2.449 1.00 0.00 C ATOM 593 C ARG A 39 -5.676 7.095 -3.437 1.00 0.00 C ATOM 594 O ARG A 39 -5.778 7.594 -4.558 1.00 0.00 O ATOM 595 CB ARG A 39 -7.787 5.977 -2.681 1.00 0.00 C ATOM 596 CG ARG A 39 -8.487 6.011 -4.031 1.00 0.00 C ATOM 597 CD ARG A 39 -9.470 4.859 -4.174 1.00 0.00 C ATOM 598 NE ARG A 39 -10.538 4.926 -3.181 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.154 3.858 -2.683 1.00 0.00 C ATOM 600 NH1 ARG A 39 -10.810 2.641 -3.083 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.113 4.006 -1.781 1.00 0.00 N ATOM 0 H ARG A 39 -7.671 8.748 -3.525 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.434 7.086 -1.439 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.225 5.047 -2.597 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.539 5.968 -1.892 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.014 6.958 -4.146 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.746 5.960 -4.829 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.903 4.874 -5.174 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.938 3.913 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.829 5.846 -2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.070 2.522 -3.775 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.285 1.824 -2.698 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.379 4.940 -1.468 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.585 3.186 -1.399 1.00 0.00 H new ATOM 615 N TRP A 40 -4.573 6.484 -3.015 1.00 0.00 N ATOM 616 CA TRP A 40 -3.392 6.368 -3.862 1.00 0.00 C ATOM 617 C TRP A 40 -3.160 4.926 -4.303 1.00 0.00 C ATOM 618 O TRP A 40 -3.389 3.988 -3.540 1.00 0.00 O ATOM 619 CB TRP A 40 -2.153 6.882 -3.123 1.00 0.00 C ATOM 620 CG TRP A 40 -2.201 8.347 -2.803 1.00 0.00 C ATOM 621 CD1 TRP A 40 -2.831 9.324 -3.517 1.00 0.00 C ATOM 622 CD2 TRP A 40 -1.581 9.002 -1.689 1.00 0.00 C ATOM 623 NE1 TRP A 40 -2.646 10.545 -2.916 1.00 0.00 N ATOM 624 CE2 TRP A 40 -1.880 10.374 -1.792 1.00 0.00 C ATOM 625 CE3 TRP A 40 -0.802 8.561 -0.616 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -1.429 11.306 -0.862 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.355 9.488 0.307 1.00 0.00 C ATOM 628 CH2 TRP A 40 -0.669 10.847 0.179 1.00 0.00 C ATOM 0 H TRP A 40 -4.473 6.062 -2.092 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.565 6.976 -4.750 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.036 6.321 -2.196 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.270 6.681 -3.730 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.394 9.161 -4.424 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.018 11.434 -3.251 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.554 7.515 -0.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -1.670 12.354 -0.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.247 9.159 1.141 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.304 11.546 0.917 1.00 0.00 H new ATOM 639 N LEU A 41 -2.705 4.760 -5.542 1.00 0.00 N ATOM 640 CA LEU A 41 -2.417 3.438 -6.085 1.00 0.00 C ATOM 641 C LEU A 41 -1.055 2.963 -5.591 1.00 0.00 C ATOM 642 O LEU A 41 -0.051 3.644 -5.788 1.00 0.00 O ATOM 643 CB LEU A 41 -2.437 3.477 -7.618 1.00 0.00 C ATOM 644 CG LEU A 41 -1.918 2.214 -8.312 1.00 0.00 C ATOM 645 CD1 LEU A 41 -2.809 1.021 -7.995 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.832 2.431 -9.815 1.00 0.00 C ATOM 0 H LEU A 41 -2.528 5.528 -6.190 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.183 2.741 -5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.460 3.658 -7.947 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.840 4.326 -7.951 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.917 2.002 -7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.423 0.134 -8.498 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.821 0.851 -6.918 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.823 1.222 -8.342 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.462 1.524 -10.293 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.821 2.669 -10.206 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.151 3.256 -10.025 1.00 0.00 H new ATOM 658 N VAL A 42 -1.021 1.798 -4.950 1.00 0.00 N ATOM 659 CA VAL A 42 0.230 1.264 -4.421 1.00 0.00 C ATOM 660 C VAL A 42 0.403 -0.219 -4.742 1.00 0.00 C ATOM 661 O VAL A 42 -0.573 -0.938 -4.955 1.00 0.00 O ATOM 662 CB VAL A 42 0.309 1.454 -2.892 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.107 2.915 -2.520 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.718 0.576 -2.188 1.00 0.00 C ATOM 0 H VAL A 42 -1.838 1.210 -4.785 1.00 0.00 H new ATOM 0 HA VAL A 42 1.032 1.822 -4.905 1.00 0.00 H new ATOM 0 HB VAL A 42 1.303 1.152 -2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.167 3.026 -1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.882 3.521 -2.990 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.872 3.246 -2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.646 0.725 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.719 0.845 -2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.525 -0.471 -2.424 1.00 0.00 H new ATOM 674 N ARG A 43 1.658 -0.663 -4.775 1.00 0.00 N ATOM 675 CA ARG A 43 1.976 -2.062 -5.047 1.00 0.00 C ATOM 676 C ARG A 43 2.942 -2.597 -3.994 1.00 0.00 C ATOM 677 O ARG A 43 4.034 -2.058 -3.806 1.00 0.00 O ATOM 678 CB ARG A 43 2.576 -2.227 -6.449 1.00 0.00 C ATOM 679 CG ARG A 43 3.855 -1.435 -6.673 1.00 0.00 C ATOM 680 CD ARG A 43 4.718 -2.065 -7.756 1.00 0.00 C ATOM 681 NE ARG A 43 4.015 -2.174 -9.032 1.00 0.00 N ATOM 682 CZ ARG A 43 4.534 -2.749 -10.113 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.750 -3.276 -10.068 1.00 0.00 N ATOM 684 NH2 ARG A 43 3.836 -2.801 -11.238 1.00 0.00 N ATOM 0 H ARG A 43 2.473 -0.071 -4.616 1.00 0.00 H new ATOM 0 HA ARG A 43 1.050 -2.636 -5.004 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.780 -3.283 -6.623 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.836 -1.919 -7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.606 -0.412 -6.954 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.419 -1.382 -5.742 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.621 -1.469 -7.891 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.036 -3.056 -7.433 1.00 0.00 H new ATOM 0 HE ARG A 43 3.073 -1.787 -9.097 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.289 -3.241 -9.203 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.146 -3.717 -10.898 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.899 -2.400 -11.276 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.236 -3.242 -12.066 1.00 0.00 H new ATOM 698 N THR A 44 2.534 -3.653 -3.299 1.00 0.00 N ATOM 699 CA THR A 44 3.368 -4.242 -2.258 1.00 0.00 C ATOM 700 C THR A 44 4.640 -4.845 -2.842 1.00 0.00 C ATOM 701 O THR A 44 4.641 -5.360 -3.960 1.00 0.00 O ATOM 702 CB THR A 44 2.615 -5.325 -1.468 1.00 0.00 C ATOM 703 OG1 THR A 44 2.523 -6.526 -2.243 1.00 0.00 O ATOM 704 CG2 THR A 44 1.217 -4.852 -1.096 1.00 0.00 C ATOM 0 H THR A 44 1.636 -4.117 -3.436 1.00 0.00 H new ATOM 0 HA THR A 44 3.632 -3.431 -1.579 1.00 0.00 H new ATOM 0 HB THR A 44 3.172 -5.525 -0.552 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.043 -7.210 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.704 -5.635 -0.538 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.288 -3.955 -0.481 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.656 -4.626 -2.003 1.00 0.00 H new ATOM 712 N LYS A 45 5.721 -4.777 -2.072 1.00 0.00 N ATOM 713 CA LYS A 45 7.009 -5.309 -2.504 1.00 0.00 C ATOM 714 C LYS A 45 7.001 -6.840 -2.506 1.00 0.00 C ATOM 715 O LYS A 45 6.679 -7.461 -1.493 1.00 0.00 O ATOM 716 CB LYS A 45 8.118 -4.800 -1.581 1.00 0.00 C ATOM 717 CG LYS A 45 8.247 -3.285 -1.562 1.00 0.00 C ATOM 718 CD LYS A 45 9.093 -2.806 -0.391 1.00 0.00 C ATOM 719 CE LYS A 45 10.526 -3.308 -0.487 1.00 0.00 C ATOM 720 NZ LYS A 45 11.347 -2.857 0.670 1.00 0.00 N ATOM 0 H LYS A 45 5.731 -4.357 -1.142 1.00 0.00 H new ATOM 0 HA LYS A 45 7.194 -4.966 -3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.926 -5.153 -0.568 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.068 -5.233 -1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.694 -2.946 -2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.255 -2.836 -1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.091 -1.716 -0.363 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.649 -3.150 0.543 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.528 -4.397 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.975 -2.950 -1.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.317 -3.219 0.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.366 -1.818 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.932 -3.219 1.552 1.00 0.00 H new ATOM 734 N PRO A 46 7.358 -7.472 -3.643 1.00 0.00 N ATOM 735 CA PRO A 46 7.392 -8.933 -3.748 1.00 0.00 C ATOM 736 C PRO A 46 8.605 -9.532 -3.040 1.00 0.00 C ATOM 737 O PRO A 46 9.302 -8.845 -2.295 1.00 0.00 O ATOM 738 CB PRO A 46 7.479 -9.179 -5.255 1.00 0.00 C ATOM 739 CG PRO A 46 8.150 -7.964 -5.799 1.00 0.00 C ATOM 740 CD PRO A 46 7.746 -6.818 -4.910 1.00 0.00 C ATOM 0 HA PRO A 46 6.526 -9.398 -3.277 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.051 -10.080 -5.477 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.490 -9.314 -5.692 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.233 -8.088 -5.804 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.846 -7.781 -6.830 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.568 -6.117 -4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.918 -6.253 -5.338 1.00 0.00 H new ATOM 806 N PRO A 51 4.505 -13.050 -7.413 1.00 0.00 N ATOM 807 CA PRO A 51 4.020 -11.936 -8.236 1.00 0.00 C ATOM 808 C PRO A 51 3.554 -10.755 -7.390 1.00 0.00 C ATOM 809 O PRO A 51 2.740 -10.914 -6.480 1.00 0.00 O ATOM 810 CB PRO A 51 2.841 -12.545 -9.003 1.00 0.00 C ATOM 811 CG PRO A 51 2.439 -13.735 -8.204 1.00 0.00 C ATOM 812 CD PRO A 51 3.713 -14.273 -7.631 1.00 0.00 C ATOM 0 HA PRO A 51 4.801 -11.535 -8.882 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.020 -11.834 -9.094 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.132 -12.828 -10.015 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.738 -13.461 -7.416 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.943 -14.479 -8.828 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.542 -14.817 -6.702 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.208 -14.960 -8.317 1.00 0.00 H new ATOM 820 N SER A 52 4.076 -9.571 -7.696 1.00 0.00 N ATOM 821 CA SER A 52 3.718 -8.362 -6.963 1.00 0.00 C ATOM 822 C SER A 52 2.291 -7.928 -7.285 1.00 0.00 C ATOM 823 O SER A 52 1.883 -7.910 -8.446 1.00 0.00 O ATOM 824 CB SER A 52 4.691 -7.231 -7.298 1.00 0.00 C ATOM 825 OG SER A 52 4.668 -6.930 -8.683 1.00 0.00 O ATOM 0 H SER A 52 4.749 -9.423 -8.448 1.00 0.00 H new ATOM 0 HA SER A 52 3.779 -8.585 -5.898 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.430 -6.341 -6.725 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.700 -7.516 -7.002 1.00 0.00 H new ATOM 0 HG SER A 52 5.298 -6.203 -8.870 1.00 0.00 H new ATOM 831 N ARG A 53 1.536 -7.579 -6.247 1.00 0.00 N ATOM 832 CA ARG A 53 0.156 -7.141 -6.417 1.00 0.00 C ATOM 833 C ARG A 53 0.021 -5.650 -6.125 1.00 0.00 C ATOM 834 O ARG A 53 0.859 -5.064 -5.438 1.00 0.00 O ATOM 835 CB ARG A 53 -0.774 -7.940 -5.498 1.00 0.00 C ATOM 836 CG ARG A 53 -0.679 -9.447 -5.690 1.00 0.00 C ATOM 837 CD ARG A 53 -1.070 -9.860 -7.100 1.00 0.00 C ATOM 838 NE ARG A 53 -2.444 -9.482 -7.421 1.00 0.00 N ATOM 839 CZ ARG A 53 -2.955 -9.522 -8.648 1.00 0.00 C ATOM 840 NH1 ARG A 53 -2.210 -9.924 -9.669 1.00 0.00 N ATOM 841 NH2 ARG A 53 -4.215 -9.160 -8.855 1.00 0.00 N ATOM 0 H ARG A 53 1.858 -7.591 -5.279 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.131 -7.319 -7.453 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.540 -7.699 -4.461 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.802 -7.625 -5.674 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.339 -9.777 -5.483 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.328 -9.947 -4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.390 -9.396 -7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.957 -10.939 -7.206 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.046 -9.169 -6.660 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.241 -10.204 -9.515 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.606 -9.953 -10.609 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -4.792 -8.851 -8.073 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.606 -9.191 -9.796 1.00 0.00 H new ATOM 855 N GLN A 54 -1.038 -5.041 -6.649 1.00 0.00 N ATOM 856 CA GLN A 54 -1.282 -3.617 -6.447 1.00 0.00 C ATOM 857 C GLN A 54 -2.768 -3.340 -6.236 1.00 0.00 C ATOM 858 O GLN A 54 -3.612 -3.810 -6.999 1.00 0.00 O ATOM 859 CB GLN A 54 -0.765 -2.815 -7.642 1.00 0.00 C ATOM 860 CG GLN A 54 -1.180 -3.386 -8.988 1.00 0.00 C ATOM 861 CD GLN A 54 -0.542 -2.655 -10.153 1.00 0.00 C ATOM 862 OE1 GLN A 54 0.555 -2.999 -10.591 1.00 0.00 O ATOM 863 NE2 GLN A 54 -1.229 -1.638 -10.662 1.00 0.00 N ATOM 0 H GLN A 54 -1.742 -5.512 -7.217 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.745 -3.307 -5.551 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.128 -1.790 -7.565 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.323 -2.772 -7.596 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.906 -4.440 -9.031 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.265 -3.334 -9.082 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.136 -1.387 -10.268 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.850 -1.109 -11.447 1.00 0.00 H new ATOM 872 N GLY A 55 -3.078 -2.575 -5.195 1.00 0.00 N ATOM 873 CA GLY A 55 -4.461 -2.246 -4.899 1.00 0.00 C ATOM 874 C GLY A 55 -4.607 -0.890 -4.238 1.00 0.00 C ATOM 875 O GLY A 55 -3.652 -0.367 -3.661 1.00 0.00 O ATOM 0 H GLY A 55 -2.396 -2.176 -4.550 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.040 -2.261 -5.822 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.882 -3.012 -4.247 1.00 0.00 H new ATOM 879 N TRP A 56 -5.803 -0.316 -4.321 1.00 0.00 N ATOM 880 CA TRP A 56 -6.069 0.989 -3.724 1.00 0.00 C ATOM 881 C TRP A 56 -6.316 0.855 -2.225 1.00 0.00 C ATOM 882 O TRP A 56 -7.242 0.166 -1.798 1.00 0.00 O ATOM 883 CB TRP A 56 -7.276 1.648 -4.393 1.00 0.00 C ATOM 884 CG TRP A 56 -7.202 1.653 -5.890 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.585 0.649 -6.733 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.717 2.713 -6.722 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.368 1.020 -8.038 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.835 2.283 -8.057 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.195 3.984 -6.467 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.452 3.079 -9.133 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.813 4.773 -7.537 1.00 0.00 C ATOM 892 CH2 TRP A 56 -5.944 4.318 -8.854 1.00 0.00 C ATOM 0 H TRP A 56 -6.604 -0.733 -4.796 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.192 1.617 -3.880 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.182 1.127 -4.084 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.362 2.675 -4.038 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.998 -0.298 -6.420 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.570 0.449 -8.859 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.092 4.343 -5.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.552 2.731 -10.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.407 5.757 -7.353 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.637 4.959 -9.667 1.00 0.00 H new ATOM 903 N VAL A 57 -5.482 1.521 -1.430 1.00 0.00 N ATOM 904 CA VAL A 57 -5.609 1.475 0.022 1.00 0.00 C ATOM 905 C VAL A 57 -5.864 2.863 0.600 1.00 0.00 C ATOM 906 O VAL A 57 -5.791 3.865 -0.112 1.00 0.00 O ATOM 907 CB VAL A 57 -4.347 0.882 0.675 1.00 0.00 C ATOM 908 CG1 VAL A 57 -4.183 -0.579 0.292 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.115 1.683 0.282 1.00 0.00 C ATOM 0 H VAL A 57 -4.712 2.098 -1.768 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.462 0.833 0.244 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.461 0.940 1.758 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.286 -0.980 0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -5.053 -1.143 0.629 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.093 -0.663 -0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.233 1.249 0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.996 1.660 -0.801 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.232 2.715 0.612 1.00 0.00 H new ATOM 919 N SER A 58 -6.162 2.912 1.894 1.00 0.00 N ATOM 920 CA SER A 58 -6.427 4.176 2.571 1.00 0.00 C ATOM 921 C SER A 58 -5.150 4.730 3.206 1.00 0.00 C ATOM 922 O SER A 58 -4.669 4.193 4.204 1.00 0.00 O ATOM 923 CB SER A 58 -7.502 3.987 3.643 1.00 0.00 C ATOM 924 OG SER A 58 -8.709 3.506 3.076 1.00 0.00 O ATOM 0 H SER A 58 -6.226 2.090 2.495 1.00 0.00 H new ATOM 0 HA SER A 58 -6.784 4.891 1.830 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.147 3.286 4.399 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.686 4.935 4.149 1.00 0.00 H new ATOM 0 HG SER A 58 -9.379 3.392 3.782 1.00 0.00 H new ATOM 930 N PRO A 59 -4.581 5.812 2.639 1.00 0.00 N ATOM 931 CA PRO A 59 -3.354 6.422 3.166 1.00 0.00 C ATOM 932 C PRO A 59 -3.583 7.126 4.501 1.00 0.00 C ATOM 933 O PRO A 59 -2.650 7.661 5.098 1.00 0.00 O ATOM 934 CB PRO A 59 -2.967 7.437 2.088 1.00 0.00 C ATOM 935 CG PRO A 59 -4.248 7.778 1.414 1.00 0.00 C ATOM 936 CD PRO A 59 -5.078 6.524 1.445 1.00 0.00 C ATOM 0 HA PRO A 59 -2.584 5.677 3.364 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.502 8.321 2.525 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.250 7.014 1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.755 8.594 1.929 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.075 8.106 0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.142 6.748 1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.945 5.932 0.540 1.00 0.00 H new ATOM 944 N ALA A 60 -4.830 7.121 4.962 1.00 0.00 N ATOM 945 CA ALA A 60 -5.180 7.760 6.225 1.00 0.00 C ATOM 946 C ALA A 60 -4.594 6.998 7.410 1.00 0.00 C ATOM 947 O ALA A 60 -4.560 7.507 8.531 1.00 0.00 O ATOM 948 CB ALA A 60 -6.691 7.867 6.361 1.00 0.00 C ATOM 0 H ALA A 60 -5.614 6.682 4.480 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.753 8.763 6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.938 8.346 7.308 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.089 8.462 5.539 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.130 6.870 6.333 1.00 0.00 H new ATOM 954 N TYR A 61 -4.132 5.777 7.154 1.00 0.00 N ATOM 955 CA TYR A 61 -3.550 4.944 8.201 1.00 0.00 C ATOM 956 C TYR A 61 -2.085 4.635 7.905 1.00 0.00 C ATOM 957 O TYR A 61 -1.415 3.955 8.682 1.00 0.00 O ATOM 958 CB TYR A 61 -4.333 3.637 8.336 1.00 0.00 C ATOM 959 CG TYR A 61 -5.811 3.838 8.587 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.275 4.265 9.824 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.743 3.597 7.584 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.624 4.448 10.056 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.094 3.779 7.808 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.529 4.204 9.045 1.00 0.00 C ATOM 965 OH TYR A 61 -9.874 4.386 9.272 1.00 0.00 O ATOM 0 H TYR A 61 -4.150 5.343 6.231 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.606 5.497 9.138 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.204 3.051 7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.910 3.053 9.154 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.569 4.457 10.618 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.405 3.262 6.614 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.968 4.780 11.024 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.806 3.589 7.018 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.375 4.172 8.457 1.00 0.00 H new ATOM 975 N LEU A 62 -1.593 5.140 6.779 1.00 0.00 N ATOM 976 CA LEU A 62 -0.209 4.914 6.379 1.00 0.00 C ATOM 977 C LEU A 62 0.655 6.141 6.660 1.00 0.00 C ATOM 978 O LEU A 62 0.218 7.277 6.478 1.00 0.00 O ATOM 979 CB LEU A 62 -0.142 4.551 4.893 1.00 0.00 C ATOM 980 CG LEU A 62 -0.073 3.049 4.587 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.181 2.295 5.311 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.161 2.811 3.087 1.00 0.00 C ATOM 0 H LEU A 62 -2.133 5.709 6.127 1.00 0.00 H new ATOM 0 HA LEU A 62 0.181 4.084 6.968 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.018 4.967 4.395 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.732 5.034 4.457 1.00 0.00 H new ATOM 0 HG LEU A 62 0.884 2.671 4.946 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.111 1.233 5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.076 2.438 6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.150 2.674 4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.111 1.741 2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.104 3.208 2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.669 3.314 2.590 1.00 0.00 H new ATOM 994 N ASP A 63 1.885 5.897 7.107 1.00 0.00 N ATOM 995 CA ASP A 63 2.818 6.975 7.415 1.00 0.00 C ATOM 996 C ASP A 63 3.882 7.097 6.329 1.00 0.00 C ATOM 997 O ASP A 63 4.466 6.099 5.906 1.00 0.00 O ATOM 998 CB ASP A 63 3.484 6.726 8.770 1.00 0.00 C ATOM 999 CG ASP A 63 2.479 6.618 9.900 1.00 0.00 C ATOM 1000 OD1 ASP A 63 1.924 5.516 10.098 1.00 0.00 O ATOM 1001 OD2 ASP A 63 2.245 7.635 10.586 1.00 0.00 O ATOM 0 H ASP A 63 2.258 4.961 7.264 1.00 0.00 H new ATOM 0 HA ASP A 63 2.258 7.909 7.458 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.070 5.808 8.720 1.00 0.00 H new ATOM 0 HB3 ASP A 63 4.180 7.537 8.984 1.00 0.00 H new ATOM 1006 N ARG A 64 4.130 8.323 5.880 1.00 0.00 N ATOM 1007 CA ARG A 64 5.120 8.570 4.838 1.00 0.00 C ATOM 1008 C ARG A 64 6.538 8.446 5.389 1.00 0.00 C ATOM 1009 O ARG A 64 6.956 9.234 6.238 1.00 0.00 O ATOM 1010 CB ARG A 64 4.915 9.956 4.226 1.00 0.00 C ATOM 1011 CG ARG A 64 5.801 10.223 3.020 1.00 0.00 C ATOM 1012 CD ARG A 64 5.555 11.606 2.437 1.00 0.00 C ATOM 1013 NE ARG A 64 5.965 12.669 3.352 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.757 13.962 3.119 1.00 0.00 C ATOM 1015 NH1 ARG A 64 5.143 14.350 2.008 1.00 0.00 N ATOM 1016 NH2 ARG A 64 6.163 14.869 3.998 1.00 0.00 N ATOM 0 H ARG A 64 3.659 9.161 6.221 1.00 0.00 H new ATOM 0 HA ARG A 64 4.987 7.816 4.062 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.871 10.064 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.111 10.713 4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 64 6.848 10.131 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 64 5.614 9.468 2.257 1.00 0.00 H new ATOM 0 HD2 ARG A 64 6.100 11.706 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.496 11.717 2.204 1.00 0.00 H new ATOM 0 HE ARG A 64 6.437 12.405 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.829 13.656 1.330 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.985 15.342 1.833 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.635 14.575 4.853 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.003 15.860 3.819 1.00 0.00 H new ATOM 1030 N ARG A 65 7.271 7.453 4.897 1.00 0.00 N ATOM 1031 CA ARG A 65 8.644 7.223 5.334 1.00 0.00 C ATOM 1032 C ARG A 65 9.539 6.879 4.148 1.00 0.00 C ATOM 1033 O ARG A 65 9.350 5.851 3.495 1.00 0.00 O ATOM 1034 CB ARG A 65 8.694 6.094 6.367 1.00 0.00 C ATOM 1035 CG ARG A 65 7.894 6.378 7.629 1.00 0.00 C ATOM 1036 CD ARG A 65 8.473 7.549 8.408 1.00 0.00 C ATOM 1037 NE ARG A 65 9.850 7.300 8.826 1.00 0.00 N ATOM 1038 CZ ARG A 65 10.580 8.173 9.512 1.00 0.00 C ATOM 1039 NH1 ARG A 65 10.067 9.345 9.859 1.00 0.00 N ATOM 1040 NH2 ARG A 65 11.826 7.873 9.852 1.00 0.00 N ATOM 0 H ARG A 65 6.937 6.793 4.194 1.00 0.00 H new ATOM 0 HA ARG A 65 9.011 8.141 5.793 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.319 5.179 5.909 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.733 5.911 6.641 1.00 0.00 H new ATOM 0 HG2 ARG A 65 6.859 6.593 7.363 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.883 5.490 8.261 1.00 0.00 H new ATOM 0 HD2 ARG A 65 8.438 8.447 7.792 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.856 7.741 9.286 1.00 0.00 H new ATOM 0 HE ARG A 65 10.275 6.407 8.578 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.109 9.579 9.599 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.630 10.013 10.386 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.224 6.972 9.587 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.386 8.543 10.379 1.00 0.00 H new ATOM 1054 N LEU A 66 10.510 7.742 3.872 1.00 0.00 N ATOM 1055 CA LEU A 66 11.433 7.525 2.764 1.00 0.00 C ATOM 1056 C LEU A 66 12.880 7.692 3.216 1.00 0.00 C ATOM 1057 O LEU A 66 13.269 8.750 3.712 1.00 0.00 O ATOM 1058 CB LEU A 66 11.128 8.492 1.616 1.00 0.00 C ATOM 1059 CG LEU A 66 12.062 8.385 0.407 1.00 0.00 C ATOM 1060 CD1 LEU A 66 11.958 7.010 -0.234 1.00 0.00 C ATOM 1061 CD2 LEU A 66 11.743 9.472 -0.609 1.00 0.00 C ATOM 0 H LEU A 66 10.679 8.598 4.400 1.00 0.00 H new ATOM 0 HA LEU A 66 11.299 6.502 2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 66 10.105 8.321 1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.172 9.511 2.000 1.00 0.00 H new ATOM 0 HG LEU A 66 13.086 8.523 0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 66 12.630 6.956 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.236 6.247 0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 66 10.934 6.839 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU A 66 12.416 9.382 -1.462 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.712 9.363 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.872 10.451 -0.147 1.00 0.00 H new