USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=11 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 180:sc= 0 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= -1.48! C(o=-1.5!,f=-9.6!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.65) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot -57:sc= 0.00135 USER MOD Single : A 45 LYS NZ :NH3+ 166:sc= -0.0332 (180deg=-0.253) USER MOD Single : A 52 SER OG : rot 66:sc= 0.195 USER MOD Single : A 54 GLN :FLIP amide:sc= -1.34 F(o=-2.7,f=-1.3) USER MOD Single : A 58 SER OG : rot 36:sc= 0.405 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.364 6.422 -5.063 1.00 0.00 N ATOM 23 CA PHE A 2 8.999 6.171 -4.612 1.00 0.00 C ATOM 24 C PHE A 2 8.883 6.356 -3.101 1.00 0.00 C ATOM 25 O PHE A 2 9.883 6.576 -2.417 1.00 0.00 O ATOM 26 CB PHE A 2 8.566 4.758 -5.004 1.00 0.00 C ATOM 27 CG PHE A 2 8.539 4.530 -6.488 1.00 0.00 C ATOM 28 CD1 PHE A 2 9.687 4.154 -7.165 1.00 0.00 C ATOM 29 CD2 PHE A 2 7.365 4.692 -7.205 1.00 0.00 C ATOM 30 CE1 PHE A 2 9.665 3.943 -8.531 1.00 0.00 C ATOM 31 CE2 PHE A 2 7.336 4.483 -8.570 1.00 0.00 C ATOM 32 CZ PHE A 2 8.488 4.107 -9.234 1.00 0.00 C ATOM 0 HA PHE A 2 8.341 6.892 -5.097 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.245 4.038 -4.546 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.574 4.564 -4.596 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.610 4.024 -6.620 1.00 0.00 H new ATOM 0 HD2 PHE A 2 6.462 4.985 -6.691 1.00 0.00 H new ATOM 0 HE1 PHE A 2 10.567 3.650 -9.048 1.00 0.00 H new ATOM 0 HE2 PHE A 2 6.414 4.613 -9.118 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.468 3.942 -10.301 1.00 0.00 H new ATOM 42 N ASP A 3 7.661 6.265 -2.585 1.00 0.00 N ATOM 43 CA ASP A 3 7.425 6.432 -1.155 1.00 0.00 C ATOM 44 C ASP A 3 6.752 5.203 -0.551 1.00 0.00 C ATOM 45 O ASP A 3 5.559 4.977 -0.746 1.00 0.00 O ATOM 46 CB ASP A 3 6.565 7.672 -0.901 1.00 0.00 C ATOM 47 CG ASP A 3 7.205 8.939 -1.432 1.00 0.00 C ATOM 48 OD1 ASP A 3 7.031 9.234 -2.633 1.00 0.00 O ATOM 49 OD2 ASP A 3 7.881 9.637 -0.647 1.00 0.00 O ATOM 0 H ASP A 3 6.822 6.077 -3.133 1.00 0.00 H new ATOM 0 HA ASP A 3 8.394 6.558 -0.673 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.590 7.537 -1.370 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.392 7.777 0.170 1.00 0.00 H new ATOM 54 N ILE A 4 7.527 4.413 0.187 1.00 0.00 N ATOM 55 CA ILE A 4 7.011 3.213 0.829 1.00 0.00 C ATOM 56 C ILE A 4 6.377 3.543 2.178 1.00 0.00 C ATOM 57 O ILE A 4 7.059 3.975 3.108 1.00 0.00 O ATOM 58 CB ILE A 4 8.129 2.175 1.041 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.881 1.928 -0.267 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.549 0.875 1.578 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.133 1.092 -0.101 1.00 0.00 C ATOM 0 H ILE A 4 8.518 4.585 0.354 1.00 0.00 H new ATOM 0 HA ILE A 4 6.252 2.795 0.167 1.00 0.00 H new ATOM 0 HB ILE A 4 8.834 2.567 1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.214 1.431 -0.971 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.151 2.888 -0.707 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.351 0.151 1.723 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.054 1.064 2.531 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.826 0.478 0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.613 0.959 -1.071 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.820 1.597 0.578 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.868 0.118 0.310 1.00 0.00 H new ATOM 73 N TYR A 5 5.067 3.338 2.275 1.00 0.00 N ATOM 74 CA TYR A 5 4.334 3.608 3.506 1.00 0.00 C ATOM 75 C TYR A 5 4.205 2.343 4.345 1.00 0.00 C ATOM 76 O TYR A 5 4.010 1.250 3.813 1.00 0.00 O ATOM 77 CB TYR A 5 2.943 4.160 3.185 1.00 0.00 C ATOM 78 CG TYR A 5 2.967 5.471 2.431 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.141 5.498 1.054 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.818 6.681 3.097 1.00 0.00 C ATOM 81 CE1 TYR A 5 3.166 6.694 0.362 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.841 7.881 2.412 1.00 0.00 C ATOM 83 CZ TYR A 5 3.015 7.882 1.044 1.00 0.00 C ATOM 84 OH TYR A 5 3.042 9.074 0.358 1.00 0.00 O ATOM 0 H TYR A 5 4.490 2.984 1.512 1.00 0.00 H new ATOM 0 HA TYR A 5 4.891 4.351 4.077 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.396 3.423 2.597 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.393 4.297 4.116 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.259 4.570 0.515 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.682 6.684 4.168 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.303 6.698 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.723 8.813 2.945 1.00 0.00 H new ATOM 0 HH TYR A 5 2.920 9.816 0.987 1.00 0.00 H new ATOM 94 N VAL A 6 4.320 2.495 5.660 1.00 0.00 N ATOM 95 CA VAL A 6 4.214 1.363 6.570 1.00 0.00 C ATOM 96 C VAL A 6 2.843 1.326 7.241 1.00 0.00 C ATOM 97 O VAL A 6 2.352 2.345 7.728 1.00 0.00 O ATOM 98 CB VAL A 6 5.315 1.402 7.650 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.241 2.694 8.451 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.215 0.191 8.565 1.00 0.00 C ATOM 0 H VAL A 6 4.487 3.391 6.118 1.00 0.00 H new ATOM 0 HA VAL A 6 4.343 0.460 5.973 1.00 0.00 H new ATOM 0 HB VAL A 6 6.283 1.370 7.150 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.027 2.699 9.206 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.375 3.545 7.783 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.269 2.765 8.938 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.001 0.239 9.319 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.242 0.185 9.055 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.331 -0.720 7.977 1.00 0.00 H new ATOM 110 N VAL A 7 2.227 0.148 7.256 1.00 0.00 N ATOM 111 CA VAL A 7 0.911 -0.020 7.864 1.00 0.00 C ATOM 112 C VAL A 7 1.032 -0.289 9.361 1.00 0.00 C ATOM 113 O VAL A 7 1.534 -1.335 9.775 1.00 0.00 O ATOM 114 CB VAL A 7 0.131 -1.174 7.204 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.303 -1.214 7.712 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.163 -1.042 5.689 1.00 0.00 C ATOM 0 H VAL A 7 2.618 -0.704 6.854 1.00 0.00 H new ATOM 0 HA VAL A 7 0.365 0.910 7.707 1.00 0.00 H new ATOM 0 HB VAL A 7 0.613 -2.113 7.476 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.836 -2.036 7.233 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.302 -1.362 8.792 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.799 -0.273 7.475 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.393 -1.865 5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.292 -0.095 5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.196 -1.070 5.343 1.00 0.00 H new ATOM 126 N THR A 8 0.572 0.663 10.168 1.00 0.00 N ATOM 127 CA THR A 8 0.631 0.531 11.620 1.00 0.00 C ATOM 128 C THR A 8 -0.765 0.554 12.235 1.00 0.00 C ATOM 129 O THR A 8 -0.925 0.831 13.424 1.00 0.00 O ATOM 130 CB THR A 8 1.474 1.655 12.250 1.00 0.00 C ATOM 131 OG1 THR A 8 0.913 2.932 11.924 1.00 0.00 O ATOM 132 CG2 THR A 8 2.913 1.590 11.762 1.00 0.00 C ATOM 0 H THR A 8 0.154 1.534 9.841 1.00 0.00 H new ATOM 0 HA THR A 8 1.100 -0.430 11.830 1.00 0.00 H new ATOM 0 HB THR A 8 1.466 1.521 13.332 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.455 3.641 12.330 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.489 2.394 12.220 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.348 0.629 12.037 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.935 1.701 10.678 1.00 0.00 H new ATOM 140 N ALA A 9 -1.773 0.255 11.421 1.00 0.00 N ATOM 141 CA ALA A 9 -3.155 0.245 11.888 1.00 0.00 C ATOM 142 C ALA A 9 -3.915 -0.960 11.344 1.00 0.00 C ATOM 143 O ALA A 9 -5.135 -1.046 11.482 1.00 0.00 O ATOM 144 CB ALA A 9 -3.856 1.534 11.488 1.00 0.00 C ATOM 0 H ALA A 9 -1.659 0.017 10.436 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.141 0.171 12.975 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.886 1.513 11.843 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.337 2.383 11.932 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.848 1.631 10.402 1.00 0.00 H new ATOM 150 N ASP A 10 -3.184 -1.891 10.730 1.00 0.00 N ATOM 151 CA ASP A 10 -3.786 -3.095 10.157 1.00 0.00 C ATOM 152 C ASP A 10 -4.758 -2.734 9.034 1.00 0.00 C ATOM 153 O ASP A 10 -5.196 -1.589 8.922 1.00 0.00 O ATOM 154 CB ASP A 10 -4.508 -3.899 11.243 1.00 0.00 C ATOM 155 CG ASP A 10 -5.068 -5.209 10.721 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.329 -6.216 10.733 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.244 -5.227 10.301 1.00 0.00 O ATOM 0 H ASP A 10 -2.172 -1.834 10.617 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.988 -3.708 9.737 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.816 -4.103 12.060 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.319 -3.299 11.655 1.00 0.00 H new ATOM 162 N TYR A 11 -5.089 -3.715 8.200 1.00 0.00 N ATOM 163 CA TYR A 11 -6.008 -3.492 7.089 1.00 0.00 C ATOM 164 C TYR A 11 -6.569 -4.813 6.573 1.00 0.00 C ATOM 165 O TYR A 11 -5.962 -5.468 5.725 1.00 0.00 O ATOM 166 CB TYR A 11 -5.299 -2.746 5.956 1.00 0.00 C ATOM 167 CG TYR A 11 -6.229 -2.273 4.862 1.00 0.00 C ATOM 168 CD1 TYR A 11 -6.904 -1.064 4.973 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.434 -3.036 3.720 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.754 -0.627 3.976 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.283 -2.606 2.718 1.00 0.00 C ATOM 172 CZ TYR A 11 -7.940 -1.402 2.851 1.00 0.00 C ATOM 173 OH TYR A 11 -8.787 -0.972 1.855 1.00 0.00 O ATOM 0 H TYR A 11 -4.736 -4.669 8.272 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.837 -2.884 7.451 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.775 -1.885 6.372 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.543 -3.399 5.520 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.762 -0.455 5.854 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.922 -3.981 3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.270 0.316 4.077 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.431 -3.210 1.835 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.805 -1.634 1.132 1.00 0.00 H new ATOM 183 N LEU A 12 -7.729 -5.200 7.094 1.00 0.00 N ATOM 184 CA LEU A 12 -8.373 -6.445 6.692 1.00 0.00 C ATOM 185 C LEU A 12 -9.726 -6.175 6.033 1.00 0.00 C ATOM 186 O LEU A 12 -10.685 -5.803 6.710 1.00 0.00 O ATOM 187 CB LEU A 12 -8.559 -7.357 7.908 1.00 0.00 C ATOM 188 CG LEU A 12 -9.300 -8.668 7.636 1.00 0.00 C ATOM 189 CD1 LEU A 12 -8.547 -9.512 6.620 1.00 0.00 C ATOM 190 CD2 LEU A 12 -9.495 -9.442 8.931 1.00 0.00 C ATOM 0 H LEU A 12 -8.243 -4.668 7.797 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.730 -6.940 5.965 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.577 -7.592 8.318 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.101 -6.805 8.676 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.279 -8.430 7.221 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.092 -10.439 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.455 -8.960 5.685 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.553 -9.743 7.004 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -10.023 -10.372 8.723 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.523 -9.667 9.370 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.078 -8.842 9.629 1.00 0.00 H new ATOM 202 N PRO A 13 -9.827 -6.355 4.700 1.00 0.00 N ATOM 203 CA PRO A 13 -11.080 -6.131 3.967 1.00 0.00 C ATOM 204 C PRO A 13 -12.224 -6.986 4.492 1.00 0.00 C ATOM 205 O PRO A 13 -12.022 -8.132 4.894 1.00 0.00 O ATOM 206 CB PRO A 13 -10.739 -6.552 2.536 1.00 0.00 C ATOM 207 CG PRO A 13 -9.262 -6.405 2.439 1.00 0.00 C ATOM 208 CD PRO A 13 -8.731 -6.763 3.798 1.00 0.00 C ATOM 0 HA PRO A 13 -11.418 -5.099 4.062 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.048 -7.579 2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.248 -5.922 1.806 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.852 -7.062 1.672 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.986 -5.386 2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.516 -7.829 3.880 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.805 -6.233 4.022 1.00 0.00 H new ATOM 216 N LEU A 14 -13.427 -6.422 4.483 1.00 0.00 N ATOM 217 CA LEU A 14 -14.604 -7.136 4.951 1.00 0.00 C ATOM 218 C LEU A 14 -15.238 -7.927 3.812 1.00 0.00 C ATOM 219 O LEU A 14 -16.020 -7.389 3.028 1.00 0.00 O ATOM 220 CB LEU A 14 -15.619 -6.154 5.538 1.00 0.00 C ATOM 221 CG LEU A 14 -15.075 -5.246 6.643 1.00 0.00 C ATOM 222 CD1 LEU A 14 -16.124 -4.228 7.062 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.625 -6.073 7.839 1.00 0.00 C ATOM 0 H LEU A 14 -13.610 -5.473 4.157 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.297 -7.834 5.730 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -16.006 -5.529 4.733 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -16.462 -6.720 5.935 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.211 -4.708 6.252 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -15.719 -3.591 7.849 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -16.399 -3.615 6.204 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -17.007 -4.748 7.434 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.241 -5.411 8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.471 -6.638 8.230 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.840 -6.763 7.530 1.00 0.00 H new ATOM 235 N GLY A 15 -14.887 -9.205 3.727 1.00 0.00 N ATOM 236 CA GLY A 15 -15.428 -10.055 2.683 1.00 0.00 C ATOM 237 C GLY A 15 -14.825 -9.756 1.326 1.00 0.00 C ATOM 238 O GLY A 15 -13.609 -9.610 1.199 1.00 0.00 O ATOM 0 H GLY A 15 -14.237 -9.668 4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -15.245 -11.099 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.509 -9.923 2.634 1.00 0.00 H new ATOM 242 N ALA A 16 -15.676 -9.665 0.308 1.00 0.00 N ATOM 243 CA ALA A 16 -15.218 -9.378 -1.044 1.00 0.00 C ATOM 244 C ALA A 16 -15.228 -7.877 -1.312 1.00 0.00 C ATOM 245 O ALA A 16 -16.289 -7.253 -1.364 1.00 0.00 O ATOM 246 CB ALA A 16 -16.082 -10.103 -2.064 1.00 0.00 C ATOM 0 H ALA A 16 -16.685 -9.786 0.395 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.193 -9.736 -1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.725 -9.877 -3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.024 -11.178 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.116 -9.775 -1.964 1.00 0.00 H new ATOM 252 N GLU A 17 -14.041 -7.301 -1.476 1.00 0.00 N ATOM 253 CA GLU A 17 -13.913 -5.871 -1.736 1.00 0.00 C ATOM 254 C GLU A 17 -13.214 -5.624 -3.070 1.00 0.00 C ATOM 255 O GLU A 17 -12.147 -6.178 -3.336 1.00 0.00 O ATOM 256 CB GLU A 17 -13.136 -5.196 -0.603 1.00 0.00 C ATOM 257 CG GLU A 17 -13.130 -3.677 -0.687 1.00 0.00 C ATOM 258 CD GLU A 17 -14.512 -3.078 -0.522 1.00 0.00 C ATOM 259 OE1 GLU A 17 -14.930 -2.857 0.635 1.00 0.00 O ATOM 260 OE2 GLU A 17 -15.178 -2.829 -1.549 1.00 0.00 O ATOM 0 H GLU A 17 -13.154 -7.803 -1.433 1.00 0.00 H new ATOM 0 HA GLU A 17 -14.913 -5.441 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -13.568 -5.497 0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.107 -5.556 -0.615 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.471 -3.277 0.083 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.718 -3.372 -1.649 1.00 0.00 H new ATOM 267 N GLN A 18 -13.824 -4.787 -3.903 1.00 0.00 N ATOM 268 CA GLN A 18 -13.269 -4.464 -5.213 1.00 0.00 C ATOM 269 C GLN A 18 -12.289 -3.301 -5.121 1.00 0.00 C ATOM 270 O GLN A 18 -12.428 -2.426 -4.265 1.00 0.00 O ATOM 271 CB GLN A 18 -14.386 -4.121 -6.203 1.00 0.00 C ATOM 272 CG GLN A 18 -15.130 -5.334 -6.740 1.00 0.00 C ATOM 273 CD GLN A 18 -16.210 -5.834 -5.798 1.00 0.00 C ATOM 274 OE1 GLN A 18 -16.104 -5.701 -4.580 1.00 0.00 O ATOM 275 NE2 GLN A 18 -17.262 -6.413 -6.365 1.00 0.00 N ATOM 0 H GLN A 18 -14.706 -4.319 -3.693 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.733 -5.343 -5.571 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.099 -3.457 -5.715 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -13.959 -3.569 -7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.581 -5.081 -7.699 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.417 -6.137 -6.925 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -17.309 -6.503 -7.380 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -18.023 -6.768 -5.786 1.00 0.00 H new ATOM 284 N ASP A 19 -11.295 -3.303 -6.007 1.00 0.00 N ATOM 285 CA ASP A 19 -10.287 -2.248 -6.040 1.00 0.00 C ATOM 286 C ASP A 19 -9.512 -2.189 -4.726 1.00 0.00 C ATOM 287 O ASP A 19 -8.941 -1.156 -4.376 1.00 0.00 O ATOM 288 CB ASP A 19 -10.943 -0.895 -6.325 1.00 0.00 C ATOM 289 CG ASP A 19 -11.651 -0.865 -7.666 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.852 -1.209 -7.711 1.00 0.00 O ATOM 291 OD2 ASP A 19 -11.006 -0.498 -8.670 1.00 0.00 O ATOM 0 H ASP A 19 -11.167 -4.027 -6.714 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.584 -2.478 -6.841 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.658 -0.668 -5.535 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -10.183 -0.114 -6.301 1.00 0.00 H new ATOM 296 N ALA A 20 -9.492 -3.308 -4.008 1.00 0.00 N ATOM 297 CA ALA A 20 -8.786 -3.386 -2.735 1.00 0.00 C ATOM 298 C ALA A 20 -7.757 -4.512 -2.748 1.00 0.00 C ATOM 299 O ALA A 20 -7.850 -5.443 -3.549 1.00 0.00 O ATOM 300 CB ALA A 20 -9.775 -3.587 -1.597 1.00 0.00 C ATOM 0 H ALA A 20 -9.957 -4.172 -4.286 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.257 -2.446 -2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.235 -3.644 -0.652 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.471 -2.749 -1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.328 -4.513 -1.755 1.00 0.00 H new ATOM 306 N ILE A 21 -6.775 -4.420 -1.856 1.00 0.00 N ATOM 307 CA ILE A 21 -5.728 -5.431 -1.762 1.00 0.00 C ATOM 308 C ILE A 21 -5.451 -5.792 -0.304 1.00 0.00 C ATOM 309 O ILE A 21 -5.320 -4.915 0.549 1.00 0.00 O ATOM 310 CB ILE A 21 -4.423 -4.953 -2.433 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.320 -6.004 -2.277 1.00 0.00 C ATOM 312 CG2 ILE A 21 -3.983 -3.618 -1.850 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.072 -5.693 -3.076 1.00 0.00 C ATOM 0 H ILE A 21 -6.683 -3.655 -1.188 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.085 -6.316 -2.288 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.613 -4.816 -3.498 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.055 -6.088 -1.223 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.708 -6.975 -2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.061 -3.296 -2.334 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.761 -2.873 -2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.811 -3.728 -0.779 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.334 -6.479 -2.918 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.323 -5.638 -4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.660 -4.738 -2.751 1.00 0.00 H new ATOM 325 N THR A 22 -5.369 -7.090 -0.028 1.00 0.00 N ATOM 326 CA THR A 22 -5.116 -7.570 1.327 1.00 0.00 C ATOM 327 C THR A 22 -3.800 -7.025 1.875 1.00 0.00 C ATOM 328 O THR A 22 -2.791 -6.981 1.171 1.00 0.00 O ATOM 329 CB THR A 22 -5.087 -9.110 1.384 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.879 -9.547 2.732 1.00 0.00 O ATOM 331 CG2 THR A 22 -3.988 -9.670 0.491 1.00 0.00 C ATOM 0 H THR A 22 -5.474 -7.828 -0.724 1.00 0.00 H new ATOM 0 HA THR A 22 -5.937 -7.207 1.945 1.00 0.00 H new ATOM 0 HB THR A 22 -6.047 -9.479 1.024 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.864 -10.526 2.760 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.990 -10.758 0.550 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.165 -9.362 -0.540 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.021 -9.291 0.822 1.00 0.00 H new ATOM 339 N LEU A 23 -3.823 -6.606 3.137 1.00 0.00 N ATOM 340 CA LEU A 23 -2.636 -6.067 3.791 1.00 0.00 C ATOM 341 C LEU A 23 -2.635 -6.405 5.278 1.00 0.00 C ATOM 342 O LEU A 23 -3.639 -6.864 5.821 1.00 0.00 O ATOM 343 CB LEU A 23 -2.564 -4.547 3.605 1.00 0.00 C ATOM 344 CG LEU A 23 -2.137 -4.078 2.212 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.220 -2.563 2.113 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.727 -4.554 1.895 1.00 0.00 C ATOM 0 H LEU A 23 -4.654 -6.630 3.728 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.761 -6.524 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.543 -4.123 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.866 -4.141 4.337 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.819 -4.511 1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.913 -2.246 1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.245 -2.242 2.296 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.561 -2.113 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.442 -4.210 0.901 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.032 -4.150 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.695 -5.643 1.926 1.00 0.00 H new ATOM 358 N ARG A 24 -1.498 -6.179 5.927 1.00 0.00 N ATOM 359 CA ARG A 24 -1.362 -6.454 7.353 1.00 0.00 C ATOM 360 C ARG A 24 -0.559 -5.359 8.044 1.00 0.00 C ATOM 361 O ARG A 24 0.185 -4.620 7.398 1.00 0.00 O ATOM 362 CB ARG A 24 -0.686 -7.808 7.577 1.00 0.00 C ATOM 363 CG ARG A 24 -1.542 -8.997 7.173 1.00 0.00 C ATOM 364 CD ARG A 24 -0.846 -10.312 7.485 1.00 0.00 C ATOM 365 NE ARG A 24 -1.695 -11.465 7.200 1.00 0.00 N ATOM 366 CZ ARG A 24 -1.399 -12.708 7.567 1.00 0.00 C ATOM 367 NH1 ARG A 24 -0.275 -12.959 8.227 1.00 0.00 N ATOM 368 NH2 ARG A 24 -2.227 -13.701 7.276 1.00 0.00 N ATOM 0 H ARG A 24 -0.656 -5.806 5.488 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.363 -6.479 7.785 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.246 -7.835 7.013 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.424 -7.903 8.631 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.497 -8.955 7.698 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.762 -8.944 6.107 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.071 -10.384 6.900 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.555 -10.327 8.535 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.565 -11.308 6.690 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.364 -12.197 8.454 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.051 -13.914 8.507 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.092 -13.512 6.770 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.999 -14.654 7.558 1.00 0.00 H new ATOM 382 N GLU A 25 -0.716 -5.258 9.359 1.00 0.00 N ATOM 383 CA GLU A 25 -0.002 -4.256 10.141 1.00 0.00 C ATOM 384 C GLU A 25 1.477 -4.615 10.252 1.00 0.00 C ATOM 385 O GLU A 25 1.858 -5.480 11.039 1.00 0.00 O ATOM 386 CB GLU A 25 -0.620 -4.129 11.536 1.00 0.00 C ATOM 387 CG GLU A 25 0.172 -3.236 12.479 1.00 0.00 C ATOM 388 CD GLU A 25 -0.476 -3.109 13.844 1.00 0.00 C ATOM 389 OE1 GLU A 25 -0.235 -3.987 14.699 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.224 -2.132 14.058 1.00 0.00 O ATOM 0 H GLU A 25 -1.332 -5.859 9.906 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.089 -3.297 9.630 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.632 -3.734 11.441 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.706 -5.122 11.977 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.178 -3.638 12.595 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.274 -2.245 12.036 1.00 0.00 H new ATOM 397 N GLY A 26 2.302 -3.946 9.452 1.00 0.00 N ATOM 398 CA GLY A 26 3.730 -4.208 9.473 1.00 0.00 C ATOM 399 C GLY A 26 4.286 -4.492 8.093 1.00 0.00 C ATOM 400 O GLY A 26 5.399 -4.999 7.958 1.00 0.00 O ATOM 0 H GLY A 26 2.008 -3.228 8.790 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.248 -3.349 9.901 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.931 -5.058 10.125 1.00 0.00 H new ATOM 404 N GLN A 27 3.509 -4.165 7.065 1.00 0.00 N ATOM 405 CA GLN A 27 3.922 -4.383 5.691 1.00 0.00 C ATOM 406 C GLN A 27 4.412 -3.084 5.058 1.00 0.00 C ATOM 407 O GLN A 27 4.034 -1.993 5.484 1.00 0.00 O ATOM 408 CB GLN A 27 2.748 -4.940 4.895 1.00 0.00 C ATOM 409 CG GLN A 27 2.928 -6.388 4.478 1.00 0.00 C ATOM 410 CD GLN A 27 4.114 -6.589 3.555 1.00 0.00 C ATOM 411 OE1 GLN A 27 5.232 -6.833 4.007 1.00 0.00 O ATOM 412 NE2 GLN A 27 3.873 -6.487 2.253 1.00 0.00 N ATOM 0 H GLN A 27 2.584 -3.746 7.163 1.00 0.00 H new ATOM 0 HA GLN A 27 4.746 -5.097 5.680 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.841 -4.853 5.493 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.602 -4.330 4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.057 -7.004 5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.022 -6.733 3.979 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.929 -6.283 1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.631 -6.612 1.583 1.00 0.00 H new ATOM 421 N TYR A 28 5.254 -3.211 4.039 1.00 0.00 N ATOM 422 CA TYR A 28 5.802 -2.049 3.347 1.00 0.00 C ATOM 423 C TYR A 28 5.396 -2.054 1.876 1.00 0.00 C ATOM 424 O TYR A 28 5.412 -3.098 1.223 1.00 0.00 O ATOM 425 CB TYR A 28 7.326 -2.038 3.472 1.00 0.00 C ATOM 426 CG TYR A 28 7.816 -2.265 4.885 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.976 -1.201 5.764 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.116 -3.542 5.340 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.421 -1.404 7.056 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.560 -3.754 6.631 1.00 0.00 C ATOM 431 CZ TYR A 28 8.711 -2.682 7.485 1.00 0.00 C ATOM 432 OH TYR A 28 9.154 -2.889 8.771 1.00 0.00 O ATOM 0 H TYR A 28 5.573 -4.108 3.673 1.00 0.00 H new ATOM 0 HA TYR A 28 5.399 -1.149 3.811 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.742 -2.809 2.823 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.705 -1.081 3.113 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.749 -0.199 5.432 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.000 -4.384 4.673 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.541 -0.566 7.727 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.788 -4.754 6.969 1.00 0.00 H new ATOM 0 HH TYR A 28 9.312 -3.846 8.913 1.00 0.00 H new ATOM 442 N VAL A 29 5.033 -0.883 1.357 1.00 0.00 N ATOM 443 CA VAL A 29 4.617 -0.768 -0.038 1.00 0.00 C ATOM 444 C VAL A 29 4.754 0.664 -0.562 1.00 0.00 C ATOM 445 O VAL A 29 4.193 1.601 0.003 1.00 0.00 O ATOM 446 CB VAL A 29 3.157 -1.236 -0.215 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.246 -0.559 0.800 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.672 -0.969 -1.631 1.00 0.00 C ATOM 0 H VAL A 29 5.019 -0.006 1.878 1.00 0.00 H new ATOM 0 HA VAL A 29 5.281 -1.410 -0.617 1.00 0.00 H new ATOM 0 HB VAL A 29 3.124 -2.311 -0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.222 -0.904 0.657 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.575 -0.809 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.288 0.521 0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.641 -1.307 -1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.726 0.100 -1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.302 -1.508 -2.339 1.00 0.00 H new ATOM 458 N GLU A 30 5.506 0.817 -1.652 1.00 0.00 N ATOM 459 CA GLU A 30 5.707 2.118 -2.280 1.00 0.00 C ATOM 460 C GLU A 30 4.463 2.545 -3.053 1.00 0.00 C ATOM 461 O GLU A 30 3.682 1.706 -3.504 1.00 0.00 O ATOM 462 CB GLU A 30 6.911 2.071 -3.222 1.00 0.00 C ATOM 463 CG GLU A 30 6.800 1.005 -4.300 1.00 0.00 C ATOM 464 CD GLU A 30 8.022 0.950 -5.196 1.00 0.00 C ATOM 465 OE1 GLU A 30 9.047 0.377 -4.771 1.00 0.00 O ATOM 466 OE2 GLU A 30 7.954 1.482 -6.325 1.00 0.00 O ATOM 0 H GLU A 30 5.988 0.049 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 30 5.896 2.849 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.028 3.045 -3.697 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.813 1.891 -2.637 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.655 0.032 -3.830 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.917 1.200 -4.908 1.00 0.00 H new ATOM 473 N VAL A 31 4.283 3.854 -3.200 1.00 0.00 N ATOM 474 CA VAL A 31 3.135 4.393 -3.917 1.00 0.00 C ATOM 475 C VAL A 31 3.479 4.683 -5.376 1.00 0.00 C ATOM 476 O VAL A 31 4.540 5.231 -5.678 1.00 0.00 O ATOM 477 CB VAL A 31 2.617 5.684 -3.251 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.676 6.777 -3.289 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.331 6.153 -3.917 1.00 0.00 C ATOM 0 H VAL A 31 4.919 4.561 -2.831 1.00 0.00 H new ATOM 0 HA VAL A 31 2.353 3.635 -3.881 1.00 0.00 H new ATOM 0 HB VAL A 31 2.399 5.463 -2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.287 7.677 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.565 6.441 -2.756 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.935 6.997 -4.325 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.982 7.065 -3.433 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.519 6.352 -4.972 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.570 5.379 -3.824 1.00 0.00 H new ATOM 489 N LEU A 32 2.574 4.307 -6.275 1.00 0.00 N ATOM 490 CA LEU A 32 2.773 4.526 -7.704 1.00 0.00 C ATOM 491 C LEU A 32 2.130 5.836 -8.148 1.00 0.00 C ATOM 492 O LEU A 32 2.776 6.673 -8.780 1.00 0.00 O ATOM 493 CB LEU A 32 2.187 3.363 -8.512 1.00 0.00 C ATOM 494 CG LEU A 32 2.977 2.053 -8.446 1.00 0.00 C ATOM 495 CD1 LEU A 32 2.287 0.977 -9.271 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.404 2.258 -8.933 1.00 0.00 C ATOM 0 H LEU A 32 1.694 3.848 -6.038 1.00 0.00 H new ATOM 0 HA LEU A 32 3.846 4.583 -7.888 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.173 3.174 -8.161 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.111 3.670 -9.555 1.00 0.00 H new ATOM 0 HG LEU A 32 3.013 1.728 -7.406 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.860 0.052 -9.214 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.284 0.807 -8.881 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.222 1.301 -10.310 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.947 1.314 -8.877 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.389 2.608 -9.965 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.900 2.999 -8.306 1.00 0.00 H new ATOM 508 N ASP A 33 0.855 6.007 -7.813 1.00 0.00 N ATOM 509 CA ASP A 33 0.125 7.215 -8.181 1.00 0.00 C ATOM 510 C ASP A 33 -0.770 7.684 -7.038 1.00 0.00 C ATOM 511 O ASP A 33 -0.899 7.006 -6.018 1.00 0.00 O ATOM 512 CB ASP A 33 -0.720 6.962 -9.432 1.00 0.00 C ATOM 513 CG ASP A 33 0.109 6.464 -10.599 1.00 0.00 C ATOM 514 OD1 ASP A 33 0.607 7.307 -11.376 1.00 0.00 O ATOM 515 OD2 ASP A 33 0.261 5.232 -10.738 1.00 0.00 O ATOM 0 H ASP A 33 0.307 5.326 -7.288 1.00 0.00 H new ATOM 0 HA ASP A 33 0.853 7.998 -8.391 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.495 6.230 -9.202 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.227 7.884 -9.717 1.00 0.00 H new ATOM 520 N ALA A 34 -1.385 8.850 -7.218 1.00 0.00 N ATOM 521 CA ALA A 34 -2.270 9.415 -6.208 1.00 0.00 C ATOM 522 C ALA A 34 -3.646 9.713 -6.796 1.00 0.00 C ATOM 523 O ALA A 34 -4.629 9.053 -6.460 1.00 0.00 O ATOM 524 CB ALA A 34 -1.661 10.679 -5.619 1.00 0.00 C ATOM 0 H ALA A 34 -1.285 9.422 -8.057 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.392 8.680 -5.412 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.333 11.090 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.702 10.440 -5.158 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.510 11.413 -6.410 1.00 0.00 H new ATOM 530 N ALA A 35 -3.701 10.712 -7.675 1.00 0.00 N ATOM 531 CA ALA A 35 -4.947 11.105 -8.328 1.00 0.00 C ATOM 532 C ALA A 35 -5.998 11.554 -7.314 1.00 0.00 C ATOM 533 O ALA A 35 -6.134 12.746 -7.035 1.00 0.00 O ATOM 534 CB ALA A 35 -5.482 9.964 -9.181 1.00 0.00 C ATOM 0 H ALA A 35 -2.891 11.267 -7.952 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.728 11.956 -8.974 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.411 10.273 -9.661 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.748 9.705 -9.944 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.671 9.096 -8.550 1.00 0.00 H new ATOM 540 N HIS A 36 -6.738 10.594 -6.767 1.00 0.00 N ATOM 541 CA HIS A 36 -7.781 10.891 -5.790 1.00 0.00 C ATOM 542 C HIS A 36 -7.225 10.849 -4.365 1.00 0.00 C ATOM 543 O HIS A 36 -6.757 9.806 -3.911 1.00 0.00 O ATOM 544 CB HIS A 36 -8.930 9.892 -5.927 1.00 0.00 C ATOM 545 CG HIS A 36 -9.513 9.835 -7.305 1.00 0.00 C ATOM 546 ND1 HIS A 36 -10.560 10.635 -7.713 1.00 0.00 N ATOM 547 CD2 HIS A 36 -9.189 9.067 -8.373 1.00 0.00 C ATOM 548 CE1 HIS A 36 -10.855 10.360 -8.972 1.00 0.00 C ATOM 549 NE2 HIS A 36 -10.038 9.413 -9.395 1.00 0.00 N ATOM 0 H HIS A 36 -6.635 9.603 -6.984 1.00 0.00 H new ATOM 0 HA HIS A 36 -8.152 11.897 -5.986 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.573 8.900 -5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.716 10.156 -5.219 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -8.408 8.322 -8.413 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -11.633 10.830 -9.556 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.038 9.005 -10.330 1.00 0.00 H new ATOM 558 N PRO A 37 -7.269 11.984 -3.638 1.00 0.00 N ATOM 559 CA PRO A 37 -6.765 12.064 -2.257 1.00 0.00 C ATOM 560 C PRO A 37 -7.388 11.010 -1.346 1.00 0.00 C ATOM 561 O PRO A 37 -6.789 10.609 -0.347 1.00 0.00 O ATOM 562 CB PRO A 37 -7.184 13.467 -1.818 1.00 0.00 C ATOM 563 CG PRO A 37 -7.248 14.237 -3.072 1.00 0.00 C ATOM 564 CD PRO A 37 -7.804 13.285 -4.090 1.00 0.00 C ATOM 0 HA PRO A 37 -5.692 11.883 -2.201 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.148 13.453 -1.310 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.464 13.898 -1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.886 15.114 -2.963 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.261 14.595 -3.365 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.894 13.294 -4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.473 13.531 -5.099 1.00 0.00 H new ATOM 572 N LEU A 38 -8.593 10.569 -1.694 1.00 0.00 N ATOM 573 CA LEU A 38 -9.295 9.563 -0.904 1.00 0.00 C ATOM 574 C LEU A 38 -8.511 8.253 -0.864 1.00 0.00 C ATOM 575 O LEU A 38 -8.367 7.639 0.194 1.00 0.00 O ATOM 576 CB LEU A 38 -10.693 9.318 -1.475 1.00 0.00 C ATOM 577 CG LEU A 38 -11.668 10.491 -1.337 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.957 10.199 -2.089 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.960 10.775 0.129 1.00 0.00 C ATOM 0 H LEU A 38 -9.103 10.892 -2.516 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.387 9.940 0.115 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.598 9.068 -2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -11.123 8.448 -0.979 1.00 0.00 H new ATOM 0 HG LEU A 38 -11.205 11.377 -1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.640 11.042 -1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.735 10.044 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -13.421 9.301 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.654 11.612 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.403 9.892 0.589 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.032 11.025 0.643 1.00 0.00 H new ATOM 591 N ARG A 39 -8.009 7.831 -2.020 1.00 0.00 N ATOM 592 CA ARG A 39 -7.242 6.593 -2.113 1.00 0.00 C ATOM 593 C ARG A 39 -6.124 6.713 -3.147 1.00 0.00 C ATOM 594 O ARG A 39 -6.350 7.160 -4.272 1.00 0.00 O ATOM 595 CB ARG A 39 -8.164 5.424 -2.471 1.00 0.00 C ATOM 596 CG ARG A 39 -8.936 5.630 -3.764 1.00 0.00 C ATOM 597 CD ARG A 39 -9.800 4.425 -4.096 1.00 0.00 C ATOM 598 NE ARG A 39 -10.754 4.124 -3.031 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.738 3.237 -3.152 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.903 2.574 -4.288 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.561 3.015 -2.135 1.00 0.00 N ATOM 0 H ARG A 39 -8.119 8.327 -2.904 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.787 6.405 -1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.568 4.515 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.871 5.268 -1.657 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.564 6.516 -3.676 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.238 5.814 -4.580 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.340 4.611 -5.024 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.162 3.558 -4.267 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.660 4.622 -2.146 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.274 2.743 -5.073 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.659 1.895 -4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.439 3.525 -1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.315 2.335 -2.228 1.00 0.00 H new ATOM 615 N TRP A 40 -4.918 6.309 -2.757 1.00 0.00 N ATOM 616 CA TRP A 40 -3.765 6.369 -3.648 1.00 0.00 C ATOM 617 C TRP A 40 -3.377 4.974 -4.133 1.00 0.00 C ATOM 618 O TRP A 40 -3.511 3.993 -3.402 1.00 0.00 O ATOM 619 CB TRP A 40 -2.575 7.026 -2.941 1.00 0.00 C ATOM 620 CG TRP A 40 -2.782 8.477 -2.621 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.802 9.280 -3.050 1.00 0.00 C ATOM 622 CD2 TRP A 40 -1.941 9.303 -1.804 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.648 10.550 -2.549 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.513 10.589 -1.782 1.00 0.00 C ATOM 625 CE3 TRP A 40 -0.760 9.079 -1.090 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -1.946 11.646 -1.073 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.198 10.128 -0.387 1.00 0.00 C ATOM 628 CH2 TRP A 40 -0.791 11.398 -0.383 1.00 0.00 C ATOM 0 H TRP A 40 -4.715 5.937 -1.829 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.040 6.972 -4.513 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.371 6.486 -2.016 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.691 6.926 -3.570 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.612 8.962 -3.690 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -4.276 11.335 -2.720 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.295 8.104 -1.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.402 12.625 -1.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.714 9.966 0.169 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.327 12.197 0.176 1.00 0.00 H new ATOM 639 N LEU A 41 -2.896 4.898 -5.370 1.00 0.00 N ATOM 640 CA LEU A 41 -2.486 3.626 -5.959 1.00 0.00 C ATOM 641 C LEU A 41 -1.091 3.228 -5.481 1.00 0.00 C ATOM 642 O LEU A 41 -0.166 4.037 -5.505 1.00 0.00 O ATOM 643 CB LEU A 41 -2.505 3.724 -7.487 1.00 0.00 C ATOM 644 CG LEU A 41 -2.147 2.436 -8.231 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.130 1.328 -7.885 1.00 0.00 C ATOM 646 CD2 LEU A 41 -2.125 2.681 -9.733 1.00 0.00 C ATOM 0 H LEU A 41 -2.780 5.703 -5.985 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.191 2.859 -5.639 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.499 4.041 -7.802 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.810 4.506 -7.793 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.152 2.121 -7.917 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.859 0.420 -8.424 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.099 1.136 -6.812 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.137 1.633 -8.171 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.869 1.756 -10.249 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.108 3.019 -10.061 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.382 3.444 -9.966 1.00 0.00 H new ATOM 658 N VAL A 42 -0.948 1.976 -5.050 1.00 0.00 N ATOM 659 CA VAL A 42 0.336 1.478 -4.564 1.00 0.00 C ATOM 660 C VAL A 42 0.645 0.089 -5.116 1.00 0.00 C ATOM 661 O VAL A 42 -0.250 -0.623 -5.573 1.00 0.00 O ATOM 662 CB VAL A 42 0.367 1.423 -3.023 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.129 2.804 -2.432 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.659 0.428 -2.500 1.00 0.00 C ATOM 0 H VAL A 42 -1.703 1.290 -5.028 1.00 0.00 H new ATOM 0 HA VAL A 42 1.095 2.177 -4.916 1.00 0.00 H new ATOM 0 HB VAL A 42 1.356 1.086 -2.713 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.155 2.744 -1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.907 3.486 -2.776 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.845 3.174 -2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.621 0.404 -1.411 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.656 0.730 -2.822 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.436 -0.564 -2.892 1.00 0.00 H new ATOM 674 N ARG A 43 1.920 -0.290 -5.068 1.00 0.00 N ATOM 675 CA ARG A 43 2.356 -1.594 -5.556 1.00 0.00 C ATOM 676 C ARG A 43 3.355 -2.220 -4.587 1.00 0.00 C ATOM 677 O ARG A 43 4.476 -1.734 -4.436 1.00 0.00 O ATOM 678 CB ARG A 43 2.988 -1.462 -6.942 1.00 0.00 C ATOM 679 CG ARG A 43 3.423 -2.788 -7.549 1.00 0.00 C ATOM 680 CD ARG A 43 4.111 -2.585 -8.891 1.00 0.00 C ATOM 681 NE ARG A 43 5.339 -1.805 -8.761 1.00 0.00 N ATOM 682 CZ ARG A 43 5.771 -0.950 -9.685 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.072 -0.759 -10.795 1.00 0.00 N ATOM 684 NH2 ARG A 43 6.901 -0.284 -9.495 1.00 0.00 N ATOM 0 H ARG A 43 2.671 0.291 -4.695 1.00 0.00 H new ATOM 0 HA ARG A 43 1.482 -2.242 -5.628 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.274 -0.983 -7.612 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.853 -0.803 -6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.101 -3.298 -6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.554 -3.433 -7.678 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.342 -3.555 -9.331 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.430 -2.079 -9.575 1.00 0.00 H new ATOM 0 HE ARG A 43 5.897 -1.922 -7.915 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.200 -1.268 -10.943 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.406 -0.103 -11.501 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.440 -0.427 -8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.232 0.371 -10.203 1.00 0.00 H new ATOM 698 N THR A 44 2.940 -3.299 -3.934 1.00 0.00 N ATOM 699 CA THR A 44 3.793 -3.988 -2.975 1.00 0.00 C ATOM 700 C THR A 44 5.041 -4.551 -3.647 1.00 0.00 C ATOM 701 O THR A 44 5.065 -4.761 -4.859 1.00 0.00 O ATOM 702 CB THR A 44 3.042 -5.136 -2.278 1.00 0.00 C ATOM 703 OG1 THR A 44 2.771 -6.186 -3.215 1.00 0.00 O ATOM 704 CG2 THR A 44 1.736 -4.641 -1.674 1.00 0.00 C ATOM 0 H THR A 44 2.016 -3.716 -4.052 1.00 0.00 H new ATOM 0 HA THR A 44 4.087 -3.248 -2.231 1.00 0.00 H new ATOM 0 HB THR A 44 3.674 -5.519 -1.476 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.260 -5.827 -3.970 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.223 -5.470 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.946 -3.863 -0.940 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.102 -4.235 -2.462 1.00 0.00 H new ATOM 712 N LYS A 45 6.078 -4.791 -2.848 1.00 0.00 N ATOM 713 CA LYS A 45 7.331 -5.332 -3.363 1.00 0.00 C ATOM 714 C LYS A 45 7.287 -6.861 -3.408 1.00 0.00 C ATOM 715 O LYS A 45 6.966 -7.505 -2.408 1.00 0.00 O ATOM 716 CB LYS A 45 8.504 -4.872 -2.494 1.00 0.00 C ATOM 717 CG LYS A 45 8.723 -3.367 -2.513 1.00 0.00 C ATOM 718 CD LYS A 45 9.883 -2.955 -1.617 1.00 0.00 C ATOM 719 CE LYS A 45 11.202 -3.541 -2.097 1.00 0.00 C ATOM 720 NZ LYS A 45 11.533 -3.104 -3.482 1.00 0.00 N ATOM 0 H LYS A 45 6.074 -4.619 -1.843 1.00 0.00 H new ATOM 0 HA LYS A 45 7.469 -4.959 -4.378 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.332 -5.193 -1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.413 -5.367 -2.834 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.919 -3.041 -3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.814 -2.863 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.955 -1.868 -1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.689 -3.284 -0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.001 -3.239 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.150 -4.629 -2.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.529 -3.321 -3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 10.924 -3.606 -4.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.377 -2.079 -3.569 1.00 0.00 H new ATOM 734 N PRO A 46 7.607 -7.467 -4.570 1.00 0.00 N ATOM 735 CA PRO A 46 7.597 -8.925 -4.726 1.00 0.00 C ATOM 736 C PRO A 46 8.793 -9.594 -4.057 1.00 0.00 C ATOM 737 O PRO A 46 9.870 -9.005 -3.952 1.00 0.00 O ATOM 738 CB PRO A 46 7.659 -9.118 -6.241 1.00 0.00 C ATOM 739 CG PRO A 46 8.368 -7.909 -6.747 1.00 0.00 C ATOM 740 CD PRO A 46 7.999 -6.781 -5.820 1.00 0.00 C ATOM 0 HA PRO A 46 6.723 -9.376 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.195 -10.030 -6.502 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.661 -9.201 -6.671 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.446 -8.067 -6.757 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.070 -7.684 -7.771 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.838 -6.104 -5.659 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.181 -6.184 -6.222 1.00 0.00 H new ATOM 806 N PRO A 51 4.633 -12.659 -6.291 1.00 0.00 N ATOM 807 CA PRO A 51 4.609 -11.665 -7.369 1.00 0.00 C ATOM 808 C PRO A 51 4.158 -10.294 -6.875 1.00 0.00 C ATOM 809 O PRO A 51 3.491 -10.184 -5.845 1.00 0.00 O ATOM 810 CB PRO A 51 3.593 -12.239 -8.358 1.00 0.00 C ATOM 811 CG PRO A 51 2.723 -13.118 -7.532 1.00 0.00 C ATOM 812 CD PRO A 51 3.630 -13.721 -6.506 1.00 0.00 C ATOM 0 HA PRO A 51 5.597 -11.503 -7.801 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.016 -11.448 -8.838 1.00 0.00 H new ATOM 0 HB3 PRO A 51 4.086 -12.801 -9.151 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.921 -12.548 -7.062 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.251 -13.889 -8.141 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.096 -13.965 -5.588 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.088 -14.643 -6.863 1.00 0.00 H new ATOM 820 N SER A 52 4.527 -9.251 -7.612 1.00 0.00 N ATOM 821 CA SER A 52 4.159 -7.888 -7.245 1.00 0.00 C ATOM 822 C SER A 52 2.675 -7.637 -7.489 1.00 0.00 C ATOM 823 O SER A 52 2.181 -7.802 -8.605 1.00 0.00 O ATOM 824 CB SER A 52 4.994 -6.877 -8.032 1.00 0.00 C ATOM 825 OG SER A 52 4.581 -5.551 -7.755 1.00 0.00 O ATOM 0 H SER A 52 5.080 -9.323 -8.466 1.00 0.00 H new ATOM 0 HA SER A 52 4.360 -7.763 -6.181 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.047 -6.994 -7.778 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.900 -7.075 -9.100 1.00 0.00 H new ATOM 0 HG SER A 52 4.770 -5.339 -6.817 1.00 0.00 H new ATOM 831 N ARG A 53 1.970 -7.236 -6.436 1.00 0.00 N ATOM 832 CA ARG A 53 0.543 -6.954 -6.528 1.00 0.00 C ATOM 833 C ARG A 53 0.284 -5.454 -6.406 1.00 0.00 C ATOM 834 O ARG A 53 0.983 -4.755 -5.672 1.00 0.00 O ATOM 835 CB ARG A 53 -0.217 -7.703 -5.430 1.00 0.00 C ATOM 836 CG ARG A 53 0.002 -9.209 -5.446 1.00 0.00 C ATOM 837 CD ARG A 53 -0.737 -9.875 -6.597 1.00 0.00 C ATOM 838 NE ARG A 53 -0.105 -9.611 -7.888 1.00 0.00 N ATOM 839 CZ ARG A 53 -0.607 -10.018 -9.051 1.00 0.00 C ATOM 840 NH1 ARG A 53 -1.746 -10.696 -9.083 1.00 0.00 N ATOM 841 NH2 ARG A 53 0.029 -9.745 -10.182 1.00 0.00 N ATOM 0 H ARG A 53 2.366 -7.099 -5.506 1.00 0.00 H new ATOM 0 HA ARG A 53 0.189 -7.293 -7.501 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.088 -7.312 -4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.283 -7.499 -5.536 1.00 0.00 H new ATOM 0 HG2 ARG A 53 1.068 -9.420 -5.528 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.336 -9.636 -4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.776 -10.951 -6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.767 -9.519 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 53 0.769 -9.086 -7.898 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.239 -10.906 -8.215 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.129 -11.007 -9.976 1.00 0.00 H new ATOM 0 HH21 ARG A 53 0.905 -9.222 -10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.357 -10.058 -11.073 1.00 0.00 H new ATOM 855 N GLN A 54 -0.719 -4.965 -7.129 1.00 0.00 N ATOM 856 CA GLN A 54 -1.061 -3.547 -7.094 1.00 0.00 C ATOM 857 C GLN A 54 -2.515 -3.349 -6.675 1.00 0.00 C ATOM 858 O GLN A 54 -3.424 -3.938 -7.260 1.00 0.00 O ATOM 859 CB GLN A 54 -0.821 -2.913 -8.467 1.00 0.00 C ATOM 860 CG GLN A 54 -1.086 -1.417 -8.505 1.00 0.00 C ATOM 861 CD GLN A 54 -1.226 -0.891 -9.921 1.00 0.00 C ATOM 862 OE1 GLN A 54 -0.105 -0.532 -10.533 1.00 0.00 O flip ATOM 863 NE2 GLN A 54 -2.330 -0.814 -10.460 1.00 0.00 N flip ATOM 0 H GLN A 54 -1.307 -5.527 -7.744 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.421 -3.060 -6.358 1.00 0.00 H new ATOM 0 HB2 GLN A 54 0.210 -3.098 -8.767 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.460 -3.405 -9.201 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.996 -1.198 -7.947 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.271 -0.893 -8.005 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.167 -1.101 -9.952 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.408 -0.463 -11.415 1.00 0.00 H new ATOM 872 N GLY A 55 -2.727 -2.514 -5.660 1.00 0.00 N ATOM 873 CA GLY A 55 -4.073 -2.256 -5.180 1.00 0.00 C ATOM 874 C GLY A 55 -4.218 -0.880 -4.558 1.00 0.00 C ATOM 875 O GLY A 55 -3.226 -0.244 -4.205 1.00 0.00 O ATOM 0 H GLY A 55 -1.991 -2.013 -5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.775 -2.352 -6.009 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.344 -3.013 -4.444 1.00 0.00 H new ATOM 879 N TRP A 56 -5.459 -0.423 -4.420 1.00 0.00 N ATOM 880 CA TRP A 56 -5.733 0.882 -3.830 1.00 0.00 C ATOM 881 C TRP A 56 -5.909 0.760 -2.318 1.00 0.00 C ATOM 882 O TRP A 56 -6.543 -0.177 -1.833 1.00 0.00 O ATOM 883 CB TRP A 56 -6.990 1.497 -4.450 1.00 0.00 C ATOM 884 CG TRP A 56 -6.878 1.735 -5.926 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.095 0.826 -6.922 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.529 2.965 -6.574 1.00 0.00 C ATOM 887 NE1 TRP A 56 -6.899 1.413 -8.148 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.551 2.726 -7.961 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.200 4.244 -6.117 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.258 3.719 -8.893 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.909 5.229 -7.043 1.00 0.00 C ATOM 892 CH2 TRP A 56 -5.940 4.961 -8.417 1.00 0.00 C ATOM 0 H TRP A 56 -6.291 -0.938 -4.709 1.00 0.00 H new ATOM 0 HA TRP A 56 -4.883 1.533 -4.035 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -7.838 0.839 -4.260 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.204 2.443 -3.953 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.379 -0.204 -6.768 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -6.996 0.948 -9.051 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.173 4.459 -5.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.281 3.515 -9.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.654 6.221 -6.701 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.708 5.752 -9.115 1.00 0.00 H new ATOM 903 N VAL A 57 -5.343 1.711 -1.578 1.00 0.00 N ATOM 904 CA VAL A 57 -5.441 1.703 -0.121 1.00 0.00 C ATOM 905 C VAL A 57 -5.790 3.087 0.420 1.00 0.00 C ATOM 906 O VAL A 57 -5.809 4.069 -0.322 1.00 0.00 O ATOM 907 CB VAL A 57 -4.126 1.232 0.532 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.792 -0.189 0.105 1.00 0.00 C ATOM 909 CG2 VAL A 57 -2.987 2.181 0.187 1.00 0.00 C ATOM 0 H VAL A 57 -4.814 2.494 -1.962 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.238 1.004 0.132 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.260 1.238 1.614 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.861 -0.501 0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.596 -0.859 0.410 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.680 -0.226 -0.979 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.068 1.832 0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.853 2.211 -0.894 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.224 3.181 0.551 1.00 0.00 H new ATOM 919 N SER A 58 -6.066 3.155 1.720 1.00 0.00 N ATOM 920 CA SER A 58 -6.411 4.414 2.369 1.00 0.00 C ATOM 921 C SER A 58 -5.168 5.066 2.980 1.00 0.00 C ATOM 922 O SER A 58 -4.613 4.554 3.954 1.00 0.00 O ATOM 923 CB SER A 58 -7.459 4.179 3.457 1.00 0.00 C ATOM 924 OG SER A 58 -7.011 3.219 4.398 1.00 0.00 O ATOM 0 H SER A 58 -6.057 2.349 2.345 1.00 0.00 H new ATOM 0 HA SER A 58 -6.823 5.084 1.615 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.676 5.118 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.390 3.840 3.002 1.00 0.00 H new ATOM 0 HG SER A 58 -6.047 3.324 4.539 1.00 0.00 H new ATOM 930 N PRO A 59 -4.710 6.204 2.421 1.00 0.00 N ATOM 931 CA PRO A 59 -3.524 6.906 2.929 1.00 0.00 C ATOM 932 C PRO A 59 -3.772 7.567 4.280 1.00 0.00 C ATOM 933 O PRO A 59 -2.861 8.144 4.874 1.00 0.00 O ATOM 934 CB PRO A 59 -3.252 7.964 1.859 1.00 0.00 C ATOM 935 CG PRO A 59 -4.576 8.211 1.224 1.00 0.00 C ATOM 936 CD PRO A 59 -5.303 6.895 1.259 1.00 0.00 C ATOM 0 HA PRO A 59 -2.690 6.224 3.097 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.847 8.876 2.298 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.523 7.611 1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.131 8.978 1.764 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.458 8.565 0.200 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.377 7.033 1.380 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -5.156 6.331 0.338 1.00 0.00 H new ATOM 944 N ALA A 60 -5.008 7.480 4.761 1.00 0.00 N ATOM 945 CA ALA A 60 -5.372 8.071 6.043 1.00 0.00 C ATOM 946 C ALA A 60 -4.826 7.246 7.203 1.00 0.00 C ATOM 947 O ALA A 60 -4.978 7.618 8.367 1.00 0.00 O ATOM 948 CB ALA A 60 -6.883 8.205 6.154 1.00 0.00 C ATOM 0 H ALA A 60 -5.774 7.006 4.282 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.926 9.064 6.096 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.139 8.648 7.117 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.252 8.844 5.351 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.342 7.220 6.074 1.00 0.00 H new ATOM 954 N TYR A 61 -4.192 6.124 6.877 1.00 0.00 N ATOM 955 CA TYR A 61 -3.623 5.243 7.892 1.00 0.00 C ATOM 956 C TYR A 61 -2.198 4.839 7.525 1.00 0.00 C ATOM 957 O TYR A 61 -1.632 3.919 8.116 1.00 0.00 O ATOM 958 CB TYR A 61 -4.491 3.993 8.054 1.00 0.00 C ATOM 959 CG TYR A 61 -5.916 4.291 8.467 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.218 4.671 9.769 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.959 4.191 7.554 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.519 4.941 10.149 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.262 4.460 7.928 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.537 4.835 9.225 1.00 0.00 C ATOM 965 OH TYR A 61 -9.833 5.104 9.599 1.00 0.00 O ATOM 0 H TYR A 61 -4.059 5.803 5.918 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.597 5.787 8.836 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.502 3.445 7.112 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.036 3.339 8.798 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.423 4.757 10.495 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.748 3.898 6.536 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.737 5.234 11.165 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.061 4.377 7.207 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.427 4.983 8.829 1.00 0.00 H new ATOM 975 N LEU A 62 -1.621 5.537 6.552 1.00 0.00 N ATOM 976 CA LEU A 62 -0.261 5.247 6.104 1.00 0.00 C ATOM 977 C LEU A 62 0.704 6.362 6.492 1.00 0.00 C ATOM 978 O LEU A 62 0.349 7.541 6.477 1.00 0.00 O ATOM 979 CB LEU A 62 -0.234 5.045 4.588 1.00 0.00 C ATOM 980 CG LEU A 62 -0.432 3.601 4.116 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.715 3.015 4.687 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.450 3.539 2.597 1.00 0.00 C ATOM 0 H LEU A 62 -2.072 6.307 6.058 1.00 0.00 H new ATOM 0 HA LEU A 62 0.061 4.330 6.598 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.011 5.665 4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.721 5.407 4.207 1.00 0.00 H new ATOM 0 HG LEU A 62 0.405 3.005 4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.834 1.989 4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.666 3.024 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.566 3.611 4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.591 2.507 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.268 4.152 2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.496 3.914 2.206 1.00 0.00 H new ATOM 994 N ASP A 63 1.929 5.975 6.841 1.00 0.00 N ATOM 995 CA ASP A 63 2.960 6.931 7.229 1.00 0.00 C ATOM 996 C ASP A 63 4.119 6.900 6.236 1.00 0.00 C ATOM 997 O ASP A 63 4.674 5.839 5.949 1.00 0.00 O ATOM 998 CB ASP A 63 3.472 6.620 8.637 1.00 0.00 C ATOM 999 CG ASP A 63 2.400 6.795 9.694 1.00 0.00 C ATOM 1000 OD1 ASP A 63 1.633 5.836 9.927 1.00 0.00 O ATOM 1001 OD2 ASP A 63 2.327 7.890 10.292 1.00 0.00 O ATOM 0 H ASP A 63 2.231 5.001 6.863 1.00 0.00 H new ATOM 0 HA ASP A 63 2.521 7.929 7.225 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.844 5.596 8.667 1.00 0.00 H new ATOM 0 HB3 ASP A 63 4.315 7.272 8.867 1.00 0.00 H new ATOM 1006 N ARG A 64 4.479 8.069 5.715 1.00 0.00 N ATOM 1007 CA ARG A 64 5.566 8.173 4.748 1.00 0.00 C ATOM 1008 C ARG A 64 6.926 7.997 5.418 1.00 0.00 C ATOM 1009 O ARG A 64 7.219 8.629 6.433 1.00 0.00 O ATOM 1010 CB ARG A 64 5.509 9.523 4.030 1.00 0.00 C ATOM 1011 CG ARG A 64 6.673 9.760 3.083 1.00 0.00 C ATOM 1012 CD ARG A 64 6.430 10.966 2.190 1.00 0.00 C ATOM 1013 NE ARG A 64 6.135 12.170 2.963 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.853 13.347 2.413 1.00 0.00 C ATOM 1015 NH1 ARG A 64 5.834 13.479 1.094 1.00 0.00 N ATOM 1016 NH2 ARG A 64 5.588 14.393 3.183 1.00 0.00 N ATOM 0 H ARG A 64 4.034 8.957 5.946 1.00 0.00 H new ATOM 0 HA ARG A 64 5.441 7.372 4.019 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.577 9.587 3.469 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.489 10.320 4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.586 9.911 3.658 1.00 0.00 H new ATOM 0 HG3 ARG A 64 6.827 8.875 2.466 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.309 11.140 1.569 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.600 10.756 1.515 1.00 0.00 H new ATOM 0 HE ARG A 64 6.146 12.104 3.981 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.036 12.676 0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.617 14.383 0.675 1.00 0.00 H new ATOM 0 HH21 ARG A 64 5.600 14.295 4.198 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.372 15.296 2.760 1.00 0.00 H new ATOM 1030 N ARG A 65 7.753 7.132 4.834 1.00 0.00 N ATOM 1031 CA ARG A 65 9.089 6.869 5.357 1.00 0.00 C ATOM 1032 C ARG A 65 10.082 6.678 4.214 1.00 0.00 C ATOM 1033 O ARG A 65 9.756 6.074 3.192 1.00 0.00 O ATOM 1034 CB ARG A 65 9.085 5.628 6.251 1.00 0.00 C ATOM 1035 CG ARG A 65 8.255 5.784 7.514 1.00 0.00 C ATOM 1036 CD ARG A 65 8.400 4.578 8.427 1.00 0.00 C ATOM 1037 NE ARG A 65 9.786 4.360 8.834 1.00 0.00 N ATOM 1038 CZ ARG A 65 10.138 3.795 9.987 1.00 0.00 C ATOM 1039 NH1 ARG A 65 9.209 3.401 10.848 1.00 0.00 N ATOM 1040 NH2 ARG A 65 11.420 3.625 10.280 1.00 0.00 N ATOM 0 H ARG A 65 7.519 6.600 3.996 1.00 0.00 H new ATOM 0 HA ARG A 65 9.394 7.730 5.952 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.704 4.781 5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.111 5.389 6.529 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.565 6.684 8.046 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.206 5.916 7.248 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.780 4.718 9.313 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.029 3.690 7.915 1.00 0.00 H new ATOM 0 HE ARG A 65 10.526 4.658 8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.222 3.531 10.628 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.482 2.968 11.730 1.00 0.00 H new ATOM 0 HH21 ARG A 65 12.138 3.927 9.622 1.00 0.00 H new ATOM 0 HH22 ARG A 65 11.688 3.192 11.164 1.00 0.00 H new ATOM 1054 N LEU A 66 11.292 7.197 4.393 1.00 0.00 N ATOM 1055 CA LEU A 66 12.328 7.084 3.372 1.00 0.00 C ATOM 1056 C LEU A 66 13.475 6.199 3.850 1.00 0.00 C ATOM 1057 O LEU A 66 14.096 6.469 4.877 1.00 0.00 O ATOM 1058 CB LEU A 66 12.860 8.472 3.005 1.00 0.00 C ATOM 1059 CG LEU A 66 11.817 9.435 2.431 1.00 0.00 C ATOM 1060 CD1 LEU A 66 12.409 10.827 2.271 1.00 0.00 C ATOM 1061 CD2 LEU A 66 11.292 8.921 1.098 1.00 0.00 C ATOM 0 H LEU A 66 11.579 7.699 5.233 1.00 0.00 H new ATOM 0 HA LEU A 66 11.884 6.623 2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.298 8.923 3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.664 8.356 2.278 1.00 0.00 H new ATOM 0 HG LEU A 66 10.982 9.494 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 66 11.654 11.499 1.862 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.736 11.197 3.243 1.00 0.00 H new ATOM 0 HD13 LEU A 66 13.262 10.784 1.594 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.552 9.618 0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 66 12.117 8.832 0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.830 7.944 1.241 1.00 0.00 H new