USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=12 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 Set 1.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 58 SER OG : rot -98:sc= 0.44 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 18 GLN :FLIP amide:sc= -1.47 F(o=-2.1,f=-1.5) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0584 K(o=-0.058,f=-2.3!) 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=-0.17) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 143:sc= -1.91! (180deg=-4.38!) USER MOD Single : A 52 SER OG : rot 39:sc= 0.38 USER MOD Single : A 54 GLN :FLIP amide:sc= 0.172 F(o=-2.8!,f=0.17) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.132 5.336 -5.353 1.00 0.00 N ATOM 23 CA PHE A 2 8.750 5.592 -4.956 1.00 0.00 C ATOM 24 C PHE A 2 8.649 5.853 -3.455 1.00 0.00 C ATOM 25 O PHE A 2 9.658 6.077 -2.786 1.00 0.00 O ATOM 26 CB PHE A 2 7.855 4.417 -5.353 1.00 0.00 C ATOM 27 CG PHE A 2 7.658 4.297 -6.837 1.00 0.00 C ATOM 28 CD1 PHE A 2 6.642 4.992 -7.471 1.00 0.00 C ATOM 29 CD2 PHE A 2 8.490 3.491 -7.598 1.00 0.00 C ATOM 30 CE1 PHE A 2 6.458 4.887 -8.837 1.00 0.00 C ATOM 31 CE2 PHE A 2 8.311 3.382 -8.964 1.00 0.00 C ATOM 32 CZ PHE A 2 7.294 4.080 -9.584 1.00 0.00 C ATOM 0 HA PHE A 2 8.409 6.486 -5.478 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.292 3.492 -4.975 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.883 4.530 -4.872 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.985 5.624 -6.891 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.287 2.942 -7.118 1.00 0.00 H new ATOM 0 HE1 PHE A 2 5.662 5.435 -9.319 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.966 2.751 -9.546 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.152 3.995 -10.651 1.00 0.00 H new ATOM 42 N ASP A 3 7.425 5.826 -2.933 1.00 0.00 N ATOM 43 CA ASP A 3 7.196 6.071 -1.512 1.00 0.00 C ATOM 44 C ASP A 3 6.575 4.854 -0.830 1.00 0.00 C ATOM 45 O ASP A 3 5.378 4.605 -0.957 1.00 0.00 O ATOM 46 CB ASP A 3 6.286 7.287 -1.326 1.00 0.00 C ATOM 47 CG ASP A 3 6.855 8.538 -1.967 1.00 0.00 C ATOM 48 OD1 ASP A 3 6.575 8.773 -3.162 1.00 0.00 O ATOM 49 OD2 ASP A 3 7.580 9.283 -1.275 1.00 0.00 O ATOM 0 H ASP A 3 6.579 5.638 -3.471 1.00 0.00 H new ATOM 0 HA ASP A 3 8.163 6.266 -1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.307 7.074 -1.756 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.134 7.464 -0.261 1.00 0.00 H new ATOM 54 N ILE A 4 7.396 4.110 -0.094 1.00 0.00 N ATOM 55 CA ILE A 4 6.931 2.927 0.615 1.00 0.00 C ATOM 56 C ILE A 4 6.335 3.300 1.969 1.00 0.00 C ATOM 57 O ILE A 4 6.919 4.077 2.722 1.00 0.00 O ATOM 58 CB ILE A 4 8.082 1.926 0.836 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.828 1.670 -0.476 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.544 0.624 1.409 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.119 0.898 -0.301 1.00 0.00 C ATOM 0 H ILE A 4 8.389 4.308 0.026 1.00 0.00 H new ATOM 0 HA ILE A 4 6.163 2.463 -0.003 1.00 0.00 H new ATOM 0 HB ILE A 4 8.785 2.354 1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.175 1.120 -1.154 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.048 2.626 -0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.367 -0.074 1.560 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.055 0.821 2.363 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.824 0.191 0.715 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.592 0.755 -1.273 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.791 1.456 0.351 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.905 -0.073 0.145 1.00 0.00 H new ATOM 73 N TYR A 5 5.164 2.743 2.264 1.00 0.00 N ATOM 74 CA TYR A 5 4.481 3.011 3.525 1.00 0.00 C ATOM 75 C TYR A 5 4.465 1.769 4.411 1.00 0.00 C ATOM 76 O TYR A 5 4.572 0.645 3.921 1.00 0.00 O ATOM 77 CB TYR A 5 3.049 3.477 3.266 1.00 0.00 C ATOM 78 CG TYR A 5 2.956 4.824 2.586 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.027 4.934 1.202 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.793 5.987 3.328 1.00 0.00 C ATOM 81 CE1 TYR A 5 2.939 6.165 0.579 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.703 7.221 2.712 1.00 0.00 C ATOM 83 CZ TYR A 5 2.777 7.304 1.337 1.00 0.00 C ATOM 84 OH TYR A 5 2.686 8.531 0.720 1.00 0.00 O ATOM 0 H TYR A 5 4.668 2.102 1.645 1.00 0.00 H new ATOM 0 HA TYR A 5 5.027 3.800 4.041 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.542 2.734 2.650 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.515 3.523 4.215 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.153 4.044 0.604 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.736 5.926 4.405 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.997 6.234 -0.497 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.575 8.115 3.304 1.00 0.00 H new ATOM 0 HH TYR A 5 2.573 9.230 1.397 1.00 0.00 H new ATOM 94 N VAL A 6 4.331 1.981 5.716 1.00 0.00 N ATOM 95 CA VAL A 6 4.299 0.878 6.671 1.00 0.00 C ATOM 96 C VAL A 6 2.980 0.857 7.440 1.00 0.00 C ATOM 97 O VAL A 6 2.562 1.868 8.005 1.00 0.00 O ATOM 98 CB VAL A 6 5.474 0.963 7.668 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.483 2.308 8.380 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.412 -0.178 8.673 1.00 0.00 C ATOM 0 H VAL A 6 4.243 2.906 6.137 1.00 0.00 H new ATOM 0 HA VAL A 6 4.392 -0.044 6.098 1.00 0.00 H new ATOM 0 HB VAL A 6 6.403 0.871 7.105 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.320 2.345 9.078 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.587 3.107 7.646 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.549 2.436 8.927 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.250 -0.098 9.366 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.475 -0.124 9.228 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.467 -1.131 8.146 1.00 0.00 H new ATOM 110 N VAL A 7 2.326 -0.301 7.453 1.00 0.00 N ATOM 111 CA VAL A 7 1.056 -0.450 8.154 1.00 0.00 C ATOM 112 C VAL A 7 1.281 -0.649 9.649 1.00 0.00 C ATOM 113 O VAL A 7 1.830 -1.665 10.074 1.00 0.00 O ATOM 114 CB VAL A 7 0.241 -1.638 7.605 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.163 -1.639 8.189 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.195 -1.599 6.085 1.00 0.00 C ATOM 0 H VAL A 7 2.654 -1.147 6.987 1.00 0.00 H new ATOM 0 HA VAL A 7 0.493 0.469 7.989 1.00 0.00 H new ATOM 0 HB VAL A 7 0.735 -2.562 7.906 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.723 -2.485 7.790 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.106 -1.722 9.274 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.669 -0.711 7.922 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.385 -2.445 5.717 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.272 -0.670 5.759 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.209 -1.654 5.689 1.00 0.00 H new ATOM 126 N THR A 8 0.851 0.327 10.440 1.00 0.00 N ATOM 127 CA THR A 8 1.014 0.265 11.886 1.00 0.00 C ATOM 128 C THR A 8 -0.308 0.514 12.607 1.00 0.00 C ATOM 129 O THR A 8 -0.331 1.072 13.705 1.00 0.00 O ATOM 130 CB THR A 8 2.053 1.292 12.371 1.00 0.00 C ATOM 131 OG1 THR A 8 1.703 2.601 11.907 1.00 0.00 O ATOM 132 CG2 THR A 8 3.445 0.928 11.875 1.00 0.00 C ATOM 0 H THR A 8 0.387 1.171 10.104 1.00 0.00 H new ATOM 0 HA THR A 8 1.363 -0.740 12.122 1.00 0.00 H new ATOM 0 HB THR A 8 2.058 1.283 13.461 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.368 3.248 12.222 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.163 1.668 12.230 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.721 -0.056 12.254 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.450 0.911 10.785 1.00 0.00 H new ATOM 140 N ALA A 9 -1.408 0.089 11.991 1.00 0.00 N ATOM 141 CA ALA A 9 -2.728 0.271 12.583 1.00 0.00 C ATOM 142 C ALA A 9 -3.687 -0.847 12.176 1.00 0.00 C ATOM 143 O ALA A 9 -4.866 -0.816 12.529 1.00 0.00 O ATOM 144 CB ALA A 9 -3.299 1.623 12.186 1.00 0.00 C ATOM 0 H ALA A 9 -1.411 -0.382 11.086 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.614 0.233 13.666 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.285 1.747 12.634 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.638 2.415 12.538 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.384 1.677 11.101 1.00 0.00 H new ATOM 150 N ASP A 10 -3.171 -1.828 11.437 1.00 0.00 N ATOM 151 CA ASP A 10 -3.979 -2.960 10.978 1.00 0.00 C ATOM 152 C ASP A 10 -5.118 -2.492 10.074 1.00 0.00 C ATOM 153 O ASP A 10 -6.054 -1.834 10.529 1.00 0.00 O ATOM 154 CB ASP A 10 -4.550 -3.735 12.169 1.00 0.00 C ATOM 155 CG ASP A 10 -3.470 -4.334 13.047 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.033 -5.468 12.759 1.00 0.00 O ATOM 157 OD2 ASP A 10 -3.064 -3.672 14.024 1.00 0.00 O ATOM 0 H ASP A 10 -2.195 -1.863 11.142 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.327 -3.619 10.404 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.171 -3.068 12.767 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.198 -4.531 11.803 1.00 0.00 H new ATOM 162 N TYR A 11 -5.039 -2.840 8.793 1.00 0.00 N ATOM 163 CA TYR A 11 -6.070 -2.454 7.835 1.00 0.00 C ATOM 164 C TYR A 11 -6.581 -3.665 7.061 1.00 0.00 C ATOM 165 O TYR A 11 -5.917 -4.155 6.147 1.00 0.00 O ATOM 166 CB TYR A 11 -5.532 -1.401 6.864 1.00 0.00 C ATOM 167 CG TYR A 11 -6.581 -0.861 5.917 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.576 -0.002 6.370 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.580 -1.211 4.572 1.00 0.00 C ATOM 170 CE1 TYR A 11 -8.538 0.491 5.510 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.539 -0.721 3.707 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.516 0.130 4.179 1.00 0.00 C ATOM 173 OH TYR A 11 -9.473 0.620 3.322 1.00 0.00 O ATOM 0 H TYR A 11 -4.275 -3.386 8.395 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.903 -2.028 8.394 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.109 -0.574 7.435 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.719 -1.836 6.283 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.597 0.284 7.411 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.817 -1.877 4.197 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.305 1.157 5.878 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.524 -1.003 2.665 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.315 0.270 2.420 1.00 0.00 H new ATOM 183 N LEU A 12 -7.763 -4.145 7.437 1.00 0.00 N ATOM 184 CA LEU A 12 -8.367 -5.297 6.777 1.00 0.00 C ATOM 185 C LEU A 12 -9.687 -4.909 6.106 1.00 0.00 C ATOM 186 O LEU A 12 -10.600 -4.417 6.770 1.00 0.00 O ATOM 187 CB LEU A 12 -8.611 -6.423 7.786 1.00 0.00 C ATOM 188 CG LEU A 12 -9.064 -7.750 7.175 1.00 0.00 C ATOM 189 CD1 LEU A 12 -7.937 -8.378 6.368 1.00 0.00 C ATOM 190 CD2 LEU A 12 -9.542 -8.702 8.261 1.00 0.00 C ATOM 0 H LEU A 12 -8.321 -3.754 8.196 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.675 -5.648 6.011 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.692 -6.593 8.347 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.365 -6.093 8.501 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.898 -7.553 6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.277 -9.321 5.941 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.643 -7.701 5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -7.082 -8.562 7.019 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.860 -9.641 7.808 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.728 -8.894 8.960 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.380 -8.254 8.794 1.00 0.00 H new ATOM 202 N PRO A 13 -9.809 -5.122 4.780 1.00 0.00 N ATOM 203 CA PRO A 13 -11.033 -4.789 4.039 1.00 0.00 C ATOM 204 C PRO A 13 -12.252 -5.533 4.573 1.00 0.00 C ATOM 205 O PRO A 13 -12.176 -6.718 4.893 1.00 0.00 O ATOM 206 CB PRO A 13 -10.728 -5.235 2.605 1.00 0.00 C ATOM 207 CG PRO A 13 -9.241 -5.298 2.528 1.00 0.00 C ATOM 208 CD PRO A 13 -8.777 -5.695 3.898 1.00 0.00 C ATOM 0 HA PRO A 13 -11.278 -3.730 4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.176 -6.205 2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.131 -4.530 1.878 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.919 -6.023 1.781 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.823 -4.334 2.238 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.713 -6.778 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.788 -5.294 4.121 1.00 0.00 H new ATOM 216 N LEU A 14 -13.375 -4.828 4.663 1.00 0.00 N ATOM 217 CA LEU A 14 -14.611 -5.423 5.156 1.00 0.00 C ATOM 218 C LEU A 14 -15.593 -5.653 4.011 1.00 0.00 C ATOM 219 O LEU A 14 -16.317 -4.742 3.609 1.00 0.00 O ATOM 220 CB LEU A 14 -15.246 -4.524 6.219 1.00 0.00 C ATOM 221 CG LEU A 14 -14.336 -4.164 7.396 1.00 0.00 C ATOM 222 CD1 LEU A 14 -15.012 -3.141 8.297 1.00 0.00 C ATOM 223 CD2 LEU A 14 -13.967 -5.408 8.190 1.00 0.00 C ATOM 0 H LEU A 14 -13.454 -3.845 4.401 1.00 0.00 H new ATOM 0 HA LEU A 14 -14.371 -6.387 5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.577 -3.602 5.741 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -16.136 -5.020 6.607 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.420 -3.726 6.999 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.352 -2.896 9.129 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.226 -2.238 7.725 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.943 -3.555 8.683 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.320 -5.130 9.022 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.873 -5.876 8.576 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.443 -6.111 7.542 1.00 0.00 H new ATOM 235 N GLY A 15 -15.609 -6.876 3.488 1.00 0.00 N ATOM 236 CA GLY A 15 -16.503 -7.205 2.393 1.00 0.00 C ATOM 237 C GLY A 15 -15.757 -7.601 1.133 1.00 0.00 C ATOM 238 O GLY A 15 -14.757 -8.318 1.197 1.00 0.00 O ATOM 0 H GLY A 15 -15.018 -7.645 3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -17.158 -8.022 2.696 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -17.141 -6.348 2.179 1.00 0.00 H new ATOM 242 N ALA A 16 -16.243 -7.134 -0.014 1.00 0.00 N ATOM 243 CA ALA A 16 -15.616 -7.445 -1.294 1.00 0.00 C ATOM 244 C ALA A 16 -15.207 -6.173 -2.028 1.00 0.00 C ATOM 245 O ALA A 16 -16.056 -5.422 -2.508 1.00 0.00 O ATOM 246 CB ALA A 16 -16.558 -8.274 -2.156 1.00 0.00 C ATOM 0 H ALA A 16 -17.069 -6.539 -0.083 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.715 -8.026 -1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.077 -8.499 -3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.797 -9.205 -1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.475 -7.713 -2.336 1.00 0.00 H new ATOM 252 N GLU A 17 -13.901 -5.936 -2.111 1.00 0.00 N ATOM 253 CA GLU A 17 -13.379 -4.753 -2.788 1.00 0.00 C ATOM 254 C GLU A 17 -12.632 -5.140 -4.060 1.00 0.00 C ATOM 255 O GLU A 17 -11.599 -5.807 -4.007 1.00 0.00 O ATOM 256 CB GLU A 17 -12.455 -3.972 -1.853 1.00 0.00 C ATOM 257 CG GLU A 17 -13.150 -3.453 -0.605 1.00 0.00 C ATOM 258 CD GLU A 17 -14.248 -2.457 -0.922 1.00 0.00 C ATOM 259 OE1 GLU A 17 -15.402 -2.890 -1.128 1.00 0.00 O ATOM 260 OE2 GLU A 17 -13.955 -1.244 -0.964 1.00 0.00 O ATOM 0 H GLU A 17 -13.185 -6.547 -1.718 1.00 0.00 H new ATOM 0 HA GLU A 17 -14.222 -4.119 -3.064 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.625 -4.614 -1.556 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.028 -3.130 -2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.574 -4.292 -0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.414 -2.982 0.047 1.00 0.00 H new ATOM 267 N GLN A 18 -13.163 -4.714 -5.203 1.00 0.00 N ATOM 268 CA GLN A 18 -12.549 -5.015 -6.490 1.00 0.00 C ATOM 269 C GLN A 18 -11.324 -4.137 -6.728 1.00 0.00 C ATOM 270 O GLN A 18 -11.268 -2.996 -6.267 1.00 0.00 O ATOM 271 CB GLN A 18 -13.558 -4.817 -7.625 1.00 0.00 C ATOM 272 CG GLN A 18 -14.709 -5.812 -7.611 1.00 0.00 C ATOM 273 CD GLN A 18 -15.642 -5.621 -6.430 1.00 0.00 C ATOM 274 OE1 GLN A 18 -15.369 -6.326 -5.338 1.00 0.00 O flip ATOM 275 NE2 GLN A 18 -16.601 -4.851 -6.501 1.00 0.00 N flip ATOM 0 H GLN A 18 -14.017 -4.159 -5.263 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.232 -6.058 -6.474 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -13.964 -3.807 -7.565 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -13.036 -4.894 -8.579 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.278 -5.715 -8.536 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.307 -6.825 -7.589 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -16.773 -4.329 -7.360 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -17.223 -4.735 -5.701 1.00 0.00 H new ATOM 284 N ASP A 19 -10.344 -4.680 -7.447 1.00 0.00 N ATOM 285 CA ASP A 19 -9.117 -3.951 -7.756 1.00 0.00 C ATOM 286 C ASP A 19 -8.405 -3.499 -6.484 1.00 0.00 C ATOM 287 O ASP A 19 -7.583 -2.585 -6.517 1.00 0.00 O ATOM 288 CB ASP A 19 -9.426 -2.739 -8.638 1.00 0.00 C ATOM 289 CG ASP A 19 -10.099 -3.126 -9.940 1.00 0.00 C ATOM 290 OD1 ASP A 19 -9.378 -3.424 -10.915 1.00 0.00 O ATOM 291 OD2 ASP A 19 -11.347 -3.132 -9.984 1.00 0.00 O ATOM 0 H ASP A 19 -10.377 -5.626 -7.828 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.455 -4.628 -8.295 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.069 -2.050 -8.091 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.500 -2.206 -8.855 1.00 0.00 H new ATOM 296 N ALA A 20 -8.721 -4.144 -5.365 1.00 0.00 N ATOM 297 CA ALA A 20 -8.102 -3.800 -4.089 1.00 0.00 C ATOM 298 C ALA A 20 -7.077 -4.850 -3.677 1.00 0.00 C ATOM 299 O ALA A 20 -6.979 -5.912 -4.293 1.00 0.00 O ATOM 300 CB ALA A 20 -9.163 -3.642 -3.009 1.00 0.00 C ATOM 0 H ALA A 20 -9.399 -4.904 -5.316 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.583 -2.850 -4.211 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.685 -3.386 -2.064 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.855 -2.849 -3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.710 -4.578 -2.897 1.00 0.00 H new ATOM 306 N ILE A 21 -6.314 -4.545 -2.633 1.00 0.00 N ATOM 307 CA ILE A 21 -5.296 -5.463 -2.136 1.00 0.00 C ATOM 308 C ILE A 21 -5.306 -5.515 -0.611 1.00 0.00 C ATOM 309 O ILE A 21 -5.423 -4.487 0.055 1.00 0.00 O ATOM 310 CB ILE A 21 -3.888 -5.062 -2.624 1.00 0.00 C ATOM 311 CG1 ILE A 21 -2.845 -6.072 -2.136 1.00 0.00 C ATOM 312 CG2 ILE A 21 -3.542 -3.657 -2.151 1.00 0.00 C ATOM 313 CD1 ILE A 21 -1.465 -5.852 -2.719 1.00 0.00 C ATOM 0 H ILE A 21 -6.381 -3.669 -2.115 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.536 -6.450 -2.531 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.883 -5.066 -3.714 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.783 -6.020 -1.049 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.180 -7.078 -2.389 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.546 -3.389 -2.504 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.270 -2.950 -2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.562 -3.625 -1.062 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.781 -6.605 -2.328 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.512 -5.933 -3.805 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.108 -4.859 -2.445 1.00 0.00 H new ATOM 325 N THR A 22 -5.186 -6.721 -0.067 1.00 0.00 N ATOM 326 CA THR A 22 -5.182 -6.908 1.378 1.00 0.00 C ATOM 327 C THR A 22 -3.884 -6.394 1.994 1.00 0.00 C ATOM 328 O THR A 22 -2.823 -6.459 1.372 1.00 0.00 O ATOM 329 CB THR A 22 -5.368 -8.392 1.755 1.00 0.00 C ATOM 330 OG1 THR A 22 -5.467 -8.528 3.179 1.00 0.00 O ATOM 331 CG2 THR A 22 -4.213 -9.239 1.241 1.00 0.00 C ATOM 0 H THR A 22 -5.090 -7.582 -0.605 1.00 0.00 H new ATOM 0 HA THR A 22 -6.020 -6.335 1.774 1.00 0.00 H new ATOM 0 HB THR A 22 -6.288 -8.745 1.289 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.587 -9.473 3.410 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.372 -10.280 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.159 -9.160 0.155 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.279 -8.884 1.677 1.00 0.00 H new ATOM 339 N LEU A 23 -3.975 -5.880 3.216 1.00 0.00 N ATOM 340 CA LEU A 23 -2.808 -5.354 3.915 1.00 0.00 C ATOM 341 C LEU A 23 -2.736 -5.892 5.341 1.00 0.00 C ATOM 342 O LEU A 23 -3.750 -6.288 5.918 1.00 0.00 O ATOM 343 CB LEU A 23 -2.842 -3.824 3.936 1.00 0.00 C ATOM 344 CG LEU A 23 -2.698 -3.149 2.569 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.879 -1.645 2.698 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.344 -3.471 1.952 1.00 0.00 C ATOM 0 H LEU A 23 -4.846 -5.816 3.743 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.919 -5.683 3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.783 -3.504 4.384 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.042 -3.468 4.585 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.476 -3.537 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.774 -1.180 1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.871 -1.431 3.096 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.123 -1.244 3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.261 -2.982 0.981 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.551 -3.112 2.608 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.249 -4.549 1.825 1.00 0.00 H new ATOM 358 N ARG A 24 -1.531 -5.903 5.900 1.00 0.00 N ATOM 359 CA ARG A 24 -1.317 -6.390 7.258 1.00 0.00 C ATOM 360 C ARG A 24 -0.364 -5.472 8.017 1.00 0.00 C ATOM 361 O ARG A 24 0.623 -4.990 7.459 1.00 0.00 O ATOM 362 CB ARG A 24 -0.756 -7.814 7.232 1.00 0.00 C ATOM 363 CG ARG A 24 -1.714 -8.838 6.641 1.00 0.00 C ATOM 364 CD ARG A 24 -2.875 -9.126 7.581 1.00 0.00 C ATOM 365 NE ARG A 24 -2.442 -9.816 8.794 1.00 0.00 N ATOM 366 CZ ARG A 24 -3.076 -9.726 9.959 1.00 0.00 C ATOM 367 NH1 ARG A 24 -4.156 -8.964 10.075 1.00 0.00 N ATOM 368 NH2 ARG A 24 -2.629 -10.397 11.013 1.00 0.00 N ATOM 0 H ARG A 24 -0.685 -5.579 5.432 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.279 -6.396 7.771 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.169 -7.820 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.500 -8.113 8.249 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.098 -8.471 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.176 -9.763 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.363 -8.189 7.852 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.617 -9.734 7.064 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.607 -10.399 8.744 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.503 -8.445 9.269 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.640 -8.898 10.971 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.798 -10.983 10.930 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -3.116 -10.327 11.906 1.00 0.00 H new ATOM 382 N GLU A 25 -0.664 -5.235 9.289 1.00 0.00 N ATOM 383 CA GLU A 25 0.167 -4.372 10.122 1.00 0.00 C ATOM 384 C GLU A 25 1.596 -4.901 10.206 1.00 0.00 C ATOM 385 O GLU A 25 1.870 -5.871 10.913 1.00 0.00 O ATOM 386 CB GLU A 25 -0.432 -4.250 11.525 1.00 0.00 C ATOM 387 CG GLU A 25 0.461 -3.505 12.505 1.00 0.00 C ATOM 388 CD GLU A 25 -0.144 -3.406 13.893 1.00 0.00 C ATOM 389 OE1 GLU A 25 -0.039 -4.389 14.657 1.00 0.00 O ATOM 390 OE2 GLU A 25 -0.717 -2.345 14.216 1.00 0.00 O ATOM 0 H GLU A 25 -1.476 -5.628 9.766 1.00 0.00 H new ATOM 0 HA GLU A 25 0.195 -3.385 9.661 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.391 -3.737 11.458 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.631 -5.249 11.914 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.424 -4.011 12.569 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.653 -2.502 12.125 1.00 0.00 H new ATOM 397 N GLY A 26 2.503 -4.257 9.475 1.00 0.00 N ATOM 398 CA GLY A 26 3.895 -4.670 9.482 1.00 0.00 C ATOM 399 C GLY A 26 4.444 -4.901 8.087 1.00 0.00 C ATOM 400 O GLY A 26 5.585 -5.336 7.928 1.00 0.00 O ATOM 0 H GLY A 26 2.298 -3.456 8.878 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.493 -3.908 9.982 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.995 -5.586 10.064 1.00 0.00 H new ATOM 404 N GLN A 27 3.634 -4.608 7.074 1.00 0.00 N ATOM 405 CA GLN A 27 4.038 -4.788 5.693 1.00 0.00 C ATOM 406 C GLN A 27 4.440 -3.459 5.059 1.00 0.00 C ATOM 407 O GLN A 27 4.003 -2.393 5.495 1.00 0.00 O ATOM 408 CB GLN A 27 2.888 -5.411 4.914 1.00 0.00 C ATOM 409 CG GLN A 27 3.136 -6.853 4.513 1.00 0.00 C ATOM 410 CD GLN A 27 1.974 -7.456 3.749 1.00 0.00 C ATOM 411 OE1 GLN A 27 1.054 -8.020 4.340 1.00 0.00 O ATOM 412 NE2 GLN A 27 2.012 -7.342 2.426 1.00 0.00 N ATOM 0 H GLN A 27 2.689 -4.243 7.190 1.00 0.00 H new ATOM 0 HA GLN A 27 4.906 -5.447 5.665 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.982 -5.361 5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.706 -4.820 4.017 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.035 -6.906 3.899 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.325 -7.447 5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.795 -6.866 1.977 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.258 -7.730 1.859 1.00 0.00 H new ATOM 421 N TYR A 28 5.275 -3.532 4.025 1.00 0.00 N ATOM 422 CA TYR A 28 5.738 -2.337 3.325 1.00 0.00 C ATOM 423 C TYR A 28 5.298 -2.368 1.865 1.00 0.00 C ATOM 424 O TYR A 28 5.326 -3.418 1.222 1.00 0.00 O ATOM 425 CB TYR A 28 7.261 -2.231 3.410 1.00 0.00 C ATOM 426 CG TYR A 28 7.801 -2.346 4.817 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.876 -1.234 5.647 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.236 -3.568 5.315 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.371 -1.336 6.933 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.731 -3.677 6.601 1.00 0.00 C ATOM 431 CZ TYR A 28 8.796 -2.559 7.406 1.00 0.00 C ATOM 432 OH TYR A 28 9.289 -2.665 8.686 1.00 0.00 O ATOM 0 H TYR A 28 5.645 -4.407 3.653 1.00 0.00 H new ATOM 0 HA TYR A 28 5.295 -1.464 3.804 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.706 -3.013 2.795 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.574 -1.276 2.987 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.542 -0.274 5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.187 -4.446 4.688 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.425 -0.462 7.565 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.066 -4.634 6.974 1.00 0.00 H new ATOM 0 HH TYR A 28 9.544 -3.595 8.863 1.00 0.00 H new ATOM 442 N VAL A 29 4.897 -1.213 1.340 1.00 0.00 N ATOM 443 CA VAL A 29 4.445 -1.131 -0.044 1.00 0.00 C ATOM 444 C VAL A 29 4.523 0.295 -0.591 1.00 0.00 C ATOM 445 O VAL A 29 3.944 1.222 -0.025 1.00 0.00 O ATOM 446 CB VAL A 29 2.997 -1.647 -0.177 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.107 -1.026 0.889 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.446 -1.364 -1.566 1.00 0.00 C ATOM 0 H VAL A 29 4.876 -0.329 1.848 1.00 0.00 H new ATOM 0 HA VAL A 29 5.115 -1.760 -0.630 1.00 0.00 H new ATOM 0 HB VAL A 29 3.007 -2.727 -0.030 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.090 -1.402 0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.486 -1.288 1.877 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.107 0.058 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.424 -1.737 -1.635 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.453 -0.289 -1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.065 -1.863 -2.312 1.00 0.00 H new ATOM 458 N GLU A 30 5.243 0.455 -1.699 1.00 0.00 N ATOM 459 CA GLU A 30 5.386 1.752 -2.351 1.00 0.00 C ATOM 460 C GLU A 30 4.109 2.134 -3.100 1.00 0.00 C ATOM 461 O GLU A 30 3.344 1.268 -3.523 1.00 0.00 O ATOM 462 CB GLU A 30 6.571 1.724 -3.317 1.00 0.00 C ATOM 463 CG GLU A 30 6.535 0.556 -4.291 1.00 0.00 C ATOM 464 CD GLU A 30 7.787 0.467 -5.141 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.838 0.053 -4.607 1.00 0.00 O ATOM 466 OE2 GLU A 30 7.718 0.810 -6.339 1.00 0.00 O ATOM 0 H GLU A 30 5.739 -0.304 -2.166 1.00 0.00 H new ATOM 0 HA GLU A 30 5.567 2.502 -1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.591 2.656 -3.881 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.496 1.679 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.412 -0.373 -3.734 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.666 0.656 -4.941 1.00 0.00 H new ATOM 473 N VAL A 31 3.887 3.438 -3.255 1.00 0.00 N ATOM 474 CA VAL A 31 2.705 3.941 -3.948 1.00 0.00 C ATOM 475 C VAL A 31 3.004 4.221 -5.418 1.00 0.00 C ATOM 476 O VAL A 31 4.105 4.653 -5.766 1.00 0.00 O ATOM 477 CB VAL A 31 2.167 5.225 -3.285 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.183 6.353 -3.387 1.00 0.00 C ATOM 479 CG2 VAL A 31 0.840 5.633 -3.906 1.00 0.00 C ATOM 0 H VAL A 31 4.512 4.166 -2.909 1.00 0.00 H new ATOM 0 HA VAL A 31 1.944 3.163 -3.880 1.00 0.00 H new ATOM 0 HB VAL A 31 1.999 5.018 -2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.781 7.248 -2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.105 6.059 -2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.392 6.561 -4.436 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.477 6.541 -3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.978 5.817 -4.971 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.112 4.833 -3.768 1.00 0.00 H new ATOM 489 N LEU A 32 2.016 3.972 -6.276 1.00 0.00 N ATOM 490 CA LEU A 32 2.169 4.188 -7.711 1.00 0.00 C ATOM 491 C LEU A 32 1.431 5.446 -8.171 1.00 0.00 C ATOM 492 O LEU A 32 2.053 6.452 -8.510 1.00 0.00 O ATOM 493 CB LEU A 32 1.648 2.976 -8.490 1.00 0.00 C ATOM 494 CG LEU A 32 2.446 1.682 -8.304 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.788 0.542 -9.065 1.00 0.00 C ATOM 496 CD2 LEU A 32 3.885 1.867 -8.762 1.00 0.00 C ATOM 0 H LEU A 32 1.099 3.620 -6.000 1.00 0.00 H new ATOM 0 HA LEU A 32 3.232 4.322 -7.911 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.615 2.792 -8.194 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.635 3.226 -9.551 1.00 0.00 H new ATOM 0 HG LEU A 32 2.455 1.433 -7.243 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.366 -0.371 -8.924 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.775 0.392 -8.691 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.750 0.787 -10.126 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.434 0.936 -8.621 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.899 2.140 -9.817 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.355 2.657 -8.176 1.00 0.00 H new ATOM 508 N ASP A 33 0.102 5.375 -8.182 1.00 0.00 N ATOM 509 CA ASP A 33 -0.728 6.496 -8.616 1.00 0.00 C ATOM 510 C ASP A 33 -0.512 7.732 -7.745 1.00 0.00 C ATOM 511 O ASP A 33 0.182 8.668 -8.146 1.00 0.00 O ATOM 512 CB ASP A 33 -2.205 6.098 -8.596 1.00 0.00 C ATOM 513 CG ASP A 33 -3.118 7.240 -8.996 1.00 0.00 C ATOM 514 OD1 ASP A 33 -3.293 7.462 -10.212 1.00 0.00 O ATOM 515 OD2 ASP A 33 -3.657 7.914 -8.093 1.00 0.00 O ATOM 0 H ASP A 33 -0.425 4.550 -7.894 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.432 6.749 -9.634 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.361 5.258 -9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -2.473 5.756 -7.596 1.00 0.00 H new ATOM 520 N ALA A 34 -1.114 7.730 -6.559 1.00 0.00 N ATOM 521 CA ALA A 34 -0.998 8.853 -5.632 1.00 0.00 C ATOM 522 C ALA A 34 -1.594 10.123 -6.234 1.00 0.00 C ATOM 523 O ALA A 34 -0.890 10.914 -6.862 1.00 0.00 O ATOM 524 CB ALA A 34 0.457 9.078 -5.240 1.00 0.00 C ATOM 0 H ALA A 34 -1.689 6.961 -6.216 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.563 8.607 -4.733 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.522 9.919 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.847 8.181 -4.758 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.045 9.295 -6.132 1.00 0.00 H new ATOM 530 N ALA A 35 -2.899 10.308 -6.044 1.00 0.00 N ATOM 531 CA ALA A 35 -3.592 11.480 -6.570 1.00 0.00 C ATOM 532 C ALA A 35 -4.666 11.971 -5.602 1.00 0.00 C ATOM 533 O ALA A 35 -4.497 12.997 -4.942 1.00 0.00 O ATOM 534 CB ALA A 35 -4.205 11.166 -7.926 1.00 0.00 C ATOM 0 H ALA A 35 -3.497 9.661 -5.530 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.859 12.278 -6.689 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.719 12.049 -8.306 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.418 10.876 -8.622 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.918 10.348 -7.822 1.00 0.00 H new ATOM 540 N HIS A 36 -5.772 11.235 -5.524 1.00 0.00 N ATOM 541 CA HIS A 36 -6.875 11.599 -4.636 1.00 0.00 C ATOM 542 C HIS A 36 -6.627 11.080 -3.218 1.00 0.00 C ATOM 543 O HIS A 36 -6.415 9.884 -3.023 1.00 0.00 O ATOM 544 CB HIS A 36 -8.194 11.036 -5.171 1.00 0.00 C ATOM 545 CG HIS A 36 -8.563 11.555 -6.527 1.00 0.00 C ATOM 546 ND1 HIS A 36 -8.008 11.073 -7.694 1.00 0.00 N ATOM 547 CD2 HIS A 36 -9.442 12.517 -6.900 1.00 0.00 C ATOM 548 CE1 HIS A 36 -8.527 11.716 -8.725 1.00 0.00 C ATOM 549 NE2 HIS A 36 -9.400 12.596 -8.269 1.00 0.00 N ATOM 0 H HIS A 36 -5.929 10.384 -6.064 1.00 0.00 H new ATOM 0 HA HIS A 36 -6.937 12.687 -4.602 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.124 9.949 -5.214 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.993 11.277 -4.470 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.060 13.110 -6.242 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.280 11.550 -9.763 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -9.954 13.232 -8.843 1.00 0.00 H new ATOM 558 N PRO A 37 -6.663 11.970 -2.205 1.00 0.00 N ATOM 559 CA PRO A 37 -6.433 11.587 -0.802 1.00 0.00 C ATOM 560 C PRO A 37 -7.310 10.419 -0.363 1.00 0.00 C ATOM 561 O PRO A 37 -6.982 9.707 0.587 1.00 0.00 O ATOM 562 CB PRO A 37 -6.813 12.855 -0.036 1.00 0.00 C ATOM 563 CG PRO A 37 -6.539 13.947 -0.985 1.00 0.00 C ATOM 564 CD PRO A 37 -6.934 13.417 -2.333 1.00 0.00 C ATOM 0 HA PRO A 37 -5.411 11.250 -0.631 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.861 12.841 0.263 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.224 12.962 0.875 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.111 14.840 -0.732 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.486 14.227 -0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.983 13.615 -2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.349 13.869 -3.133 1.00 0.00 H new ATOM 572 N LEU A 38 -8.425 10.231 -1.061 1.00 0.00 N ATOM 573 CA LEU A 38 -9.356 9.152 -0.748 1.00 0.00 C ATOM 574 C LEU A 38 -8.668 7.790 -0.797 1.00 0.00 C ATOM 575 O LEU A 38 -8.524 7.122 0.227 1.00 0.00 O ATOM 576 CB LEU A 38 -10.542 9.170 -1.720 1.00 0.00 C ATOM 577 CG LEU A 38 -11.626 10.213 -1.422 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.249 9.965 -0.056 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.058 11.623 -1.502 1.00 0.00 C ATOM 0 H LEU A 38 -8.707 10.813 -1.849 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.719 9.314 0.267 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.161 9.345 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -11.003 8.182 -1.721 1.00 0.00 H new ATOM 0 HG LEU A 38 -12.405 10.116 -2.178 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.015 10.716 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.700 8.973 -0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.478 10.028 0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -11.846 12.345 -1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -10.255 11.734 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.666 11.801 -2.503 1.00 0.00 H new ATOM 591 N ARG A 39 -8.246 7.382 -1.992 1.00 0.00 N ATOM 592 CA ARG A 39 -7.584 6.093 -2.166 1.00 0.00 C ATOM 593 C ARG A 39 -6.502 6.166 -3.241 1.00 0.00 C ATOM 594 O ARG A 39 -6.654 6.865 -4.242 1.00 0.00 O ATOM 595 CB ARG A 39 -8.617 5.025 -2.532 1.00 0.00 C ATOM 596 CG ARG A 39 -9.398 5.345 -3.796 1.00 0.00 C ATOM 597 CD ARG A 39 -10.673 4.523 -3.885 1.00 0.00 C ATOM 598 NE ARG A 39 -10.404 3.088 -3.847 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.085 2.230 -3.094 1.00 0.00 C ATOM 600 NH1 ARG A 39 -12.071 2.660 -2.318 1.00 0.00 N ATOM 601 NH2 ARG A 39 -10.781 0.939 -3.117 1.00 0.00 N ATOM 0 H ARG A 39 -8.350 7.923 -2.850 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.104 5.827 -1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.110 4.069 -2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.315 4.907 -1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.646 6.406 -3.813 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.776 5.149 -4.669 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.334 4.790 -3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.199 4.769 -4.808 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.651 2.724 -4.431 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.309 3.652 -2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.592 1.999 -1.741 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.024 0.604 -3.713 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.304 0.281 -2.539 1.00 0.00 H new ATOM 615 N TRP A 40 -5.412 5.433 -3.023 1.00 0.00 N ATOM 616 CA TRP A 40 -4.299 5.410 -3.970 1.00 0.00 C ATOM 617 C TRP A 40 -4.012 3.992 -4.454 1.00 0.00 C ATOM 618 O TRP A 40 -4.306 3.016 -3.764 1.00 0.00 O ATOM 619 CB TRP A 40 -3.035 5.988 -3.327 1.00 0.00 C ATOM 620 CG TRP A 40 -3.115 7.456 -3.036 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.966 8.362 -3.599 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.297 8.190 -2.119 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.733 9.613 -3.081 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.713 9.533 -2.170 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.256 7.839 -1.257 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.123 10.525 -1.392 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.670 8.824 -0.484 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.105 10.154 -0.556 1.00 0.00 C ATOM 0 H TRP A 40 -5.276 4.847 -2.199 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.586 6.021 -4.826 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.836 5.454 -2.398 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.188 5.805 -3.988 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.713 8.130 -4.343 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -4.237 10.463 -3.334 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.915 6.816 -1.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.457 11.551 -1.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.136 8.564 0.186 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.627 10.901 0.060 1.00 0.00 H new ATOM 639 N LEU A 41 -3.432 3.891 -5.647 1.00 0.00 N ATOM 640 CA LEU A 41 -3.084 2.598 -6.225 1.00 0.00 C ATOM 641 C LEU A 41 -1.653 2.226 -5.855 1.00 0.00 C ATOM 642 O LEU A 41 -0.699 2.743 -6.437 1.00 0.00 O ATOM 643 CB LEU A 41 -3.243 2.634 -7.750 1.00 0.00 C ATOM 644 CG LEU A 41 -2.689 1.418 -8.500 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.370 0.139 -8.033 1.00 0.00 C ATOM 646 CD2 LEU A 41 -2.863 1.594 -10.002 1.00 0.00 C ATOM 0 H LEU A 41 -3.193 4.691 -6.233 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.760 1.844 -5.823 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.303 2.732 -7.985 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.748 3.529 -8.128 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.624 1.338 -8.280 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.961 -0.711 -8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.196 0.003 -6.966 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.442 0.208 -8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.464 0.721 -10.519 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.922 1.701 -10.235 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.327 2.485 -10.328 1.00 0.00 H new ATOM 658 N VAL A 42 -1.508 1.336 -4.880 1.00 0.00 N ATOM 659 CA VAL A 42 -0.191 0.908 -4.428 1.00 0.00 C ATOM 660 C VAL A 42 0.120 -0.514 -4.881 1.00 0.00 C ATOM 661 O VAL A 42 -0.783 -1.330 -5.064 1.00 0.00 O ATOM 662 CB VAL A 42 -0.073 0.984 -2.892 1.00 0.00 C ATOM 663 CG1 VAL A 42 -0.292 2.409 -2.409 1.00 0.00 C ATOM 664 CG2 VAL A 42 -1.057 0.033 -2.230 1.00 0.00 C ATOM 0 H VAL A 42 -2.286 0.897 -4.388 1.00 0.00 H new ATOM 0 HA VAL A 42 0.531 1.590 -4.877 1.00 0.00 H new ATOM 0 HB VAL A 42 0.935 0.679 -2.610 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.205 2.443 -1.323 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.458 3.063 -2.854 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.286 2.744 -2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.957 0.102 -1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.073 0.302 -2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.847 -0.988 -2.549 1.00 0.00 H new ATOM 674 N ARG A 43 1.406 -0.800 -5.061 1.00 0.00 N ATOM 675 CA ARG A 43 1.850 -2.123 -5.488 1.00 0.00 C ATOM 676 C ARG A 43 2.944 -2.643 -4.563 1.00 0.00 C ATOM 677 O ARG A 43 4.037 -2.077 -4.505 1.00 0.00 O ATOM 678 CB ARG A 43 2.367 -2.070 -6.926 1.00 0.00 C ATOM 679 CG ARG A 43 2.913 -3.398 -7.427 1.00 0.00 C ATOM 680 CD ARG A 43 3.548 -3.257 -8.799 1.00 0.00 C ATOM 681 NE ARG A 43 2.598 -2.768 -9.794 1.00 0.00 N ATOM 682 CZ ARG A 43 2.938 -2.426 -11.033 1.00 0.00 C ATOM 683 NH1 ARG A 43 4.202 -2.518 -11.428 1.00 0.00 N ATOM 684 NH2 ARG A 43 2.014 -1.991 -11.879 1.00 0.00 N ATOM 0 H ARG A 43 2.162 -0.130 -4.917 1.00 0.00 H new ATOM 0 HA ARG A 43 0.999 -2.802 -5.442 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.558 -1.749 -7.582 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.151 -1.316 -6.994 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.651 -3.779 -6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.107 -4.130 -7.472 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.394 -2.572 -8.738 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.942 -4.222 -9.117 1.00 0.00 H new ATOM 0 HE ARG A 43 1.618 -2.684 -9.523 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.916 -2.852 -10.780 1.00 0.00 H new ATOM 0 HH12 ARG A 43 4.459 -2.255 -12.379 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.042 -1.919 -11.579 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.276 -1.729 -12.829 1.00 0.00 H new ATOM 698 N THR A 44 2.645 -3.718 -3.840 1.00 0.00 N ATOM 699 CA THR A 44 3.607 -4.307 -2.915 1.00 0.00 C ATOM 700 C THR A 44 4.917 -4.640 -3.619 1.00 0.00 C ATOM 701 O THR A 44 4.927 -5.313 -4.650 1.00 0.00 O ATOM 702 CB THR A 44 3.051 -5.580 -2.256 1.00 0.00 C ATOM 703 OG1 THR A 44 2.772 -6.571 -3.253 1.00 0.00 O ATOM 704 CG2 THR A 44 1.783 -5.272 -1.473 1.00 0.00 C ATOM 0 H THR A 44 1.746 -4.198 -3.877 1.00 0.00 H new ATOM 0 HA THR A 44 3.794 -3.562 -2.142 1.00 0.00 H new ATOM 0 HB THR A 44 3.804 -5.963 -1.567 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.420 -7.378 -2.823 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.407 -6.187 -1.015 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.004 -4.541 -0.695 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.028 -4.867 -2.147 1.00 0.00 H new ATOM 712 N LYS A 45 6.022 -4.160 -3.053 1.00 0.00 N ATOM 713 CA LYS A 45 7.341 -4.401 -3.626 1.00 0.00 C ATOM 714 C LYS A 45 7.794 -5.843 -3.374 1.00 0.00 C ATOM 715 O LYS A 45 7.877 -6.277 -2.225 1.00 0.00 O ATOM 716 CB LYS A 45 8.364 -3.420 -3.045 1.00 0.00 C ATOM 717 CG LYS A 45 8.353 -3.349 -1.525 1.00 0.00 C ATOM 718 CD LYS A 45 9.543 -2.569 -0.984 1.00 0.00 C ATOM 719 CE LYS A 45 10.830 -3.382 -1.036 1.00 0.00 C ATOM 720 NZ LYS A 45 11.379 -3.484 -2.417 1.00 0.00 N ATOM 0 H LYS A 45 6.029 -3.603 -2.199 1.00 0.00 H new ATOM 0 HA LYS A 45 7.273 -4.245 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 45 9.361 -3.709 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.169 -2.426 -3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.428 -2.879 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.364 -4.359 -1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.669 -1.653 -1.562 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.344 -2.271 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.574 -2.923 -0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.641 -4.383 -0.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.418 -3.446 -2.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.080 -4.384 -2.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.023 -2.693 -2.991 1.00 0.00 H new ATOM 734 N PRO A 46 8.092 -6.606 -4.446 1.00 0.00 N ATOM 735 CA PRO A 46 8.536 -7.996 -4.323 1.00 0.00 C ATOM 736 C PRO A 46 10.021 -8.106 -3.995 1.00 0.00 C ATOM 737 O PRO A 46 10.689 -7.099 -3.762 1.00 0.00 O ATOM 738 CB PRO A 46 8.253 -8.565 -5.711 1.00 0.00 C ATOM 739 CG PRO A 46 8.432 -7.406 -6.632 1.00 0.00 C ATOM 740 CD PRO A 46 8.018 -6.179 -5.860 1.00 0.00 C ATOM 0 HA PRO A 46 8.031 -8.521 -3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.939 -9.376 -5.955 1.00 0.00 H new ATOM 0 HB3 PRO A 46 7.244 -8.971 -5.775 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.469 -7.327 -6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.823 -7.525 -7.528 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.683 -5.339 -6.059 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.011 -5.859 -6.128 1.00 0.00 H new ATOM 806 N PRO A 51 4.721 -12.352 -4.491 1.00 0.00 N ATOM 807 CA PRO A 51 3.818 -11.928 -5.567 1.00 0.00 C ATOM 808 C PRO A 51 3.438 -10.457 -5.453 1.00 0.00 C ATOM 809 O PRO A 51 2.790 -10.045 -4.489 1.00 0.00 O ATOM 810 CB PRO A 51 2.582 -12.818 -5.383 1.00 0.00 C ATOM 811 CG PRO A 51 2.669 -13.315 -3.981 1.00 0.00 C ATOM 812 CD PRO A 51 4.133 -13.434 -3.681 1.00 0.00 C ATOM 0 HA PRO A 51 4.283 -12.030 -6.548 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.663 -12.255 -5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.581 -13.643 -6.095 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.183 -12.626 -3.291 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.169 -14.278 -3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.340 -13.303 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.526 -14.411 -3.964 1.00 0.00 H new ATOM 820 N SER A 52 3.844 -9.668 -6.443 1.00 0.00 N ATOM 821 CA SER A 52 3.549 -8.240 -6.454 1.00 0.00 C ATOM 822 C SER A 52 2.163 -7.970 -7.032 1.00 0.00 C ATOM 823 O SER A 52 1.893 -8.275 -8.194 1.00 0.00 O ATOM 824 CB SER A 52 4.609 -7.487 -7.259 1.00 0.00 C ATOM 825 OG SER A 52 4.657 -7.946 -8.599 1.00 0.00 O ATOM 0 H SER A 52 4.378 -9.994 -7.248 1.00 0.00 H new ATOM 0 HA SER A 52 3.564 -7.884 -5.424 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.389 -6.419 -7.245 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.585 -7.618 -6.792 1.00 0.00 H new ATOM 0 HG SER A 52 3.747 -8.127 -8.916 1.00 0.00 H new ATOM 831 N ARG A 53 1.290 -7.396 -6.210 1.00 0.00 N ATOM 832 CA ARG A 53 -0.071 -7.077 -6.630 1.00 0.00 C ATOM 833 C ARG A 53 -0.382 -5.607 -6.367 1.00 0.00 C ATOM 834 O ARG A 53 0.171 -5.003 -5.447 1.00 0.00 O ATOM 835 CB ARG A 53 -1.075 -7.961 -5.888 1.00 0.00 C ATOM 836 CG ARG A 53 -0.828 -9.450 -6.066 1.00 0.00 C ATOM 837 CD ARG A 53 -1.083 -9.897 -7.497 1.00 0.00 C ATOM 838 NE ARG A 53 -0.788 -11.314 -7.685 1.00 0.00 N ATOM 839 CZ ARG A 53 -1.307 -12.055 -8.660 1.00 0.00 C ATOM 840 NH1 ARG A 53 -2.138 -11.512 -9.539 1.00 0.00 N ATOM 841 NH2 ARG A 53 -0.992 -13.339 -8.757 1.00 0.00 N ATOM 0 H ARG A 53 1.502 -7.141 -5.245 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.153 -7.266 -7.700 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -1.041 -7.721 -4.825 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -2.080 -7.725 -6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.200 -9.684 -5.790 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.475 -10.009 -5.390 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.124 -9.705 -7.757 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.470 -9.305 -8.177 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.147 -11.762 -7.031 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.381 -10.524 -9.468 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.535 -12.082 -10.286 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -0.351 -13.759 -8.084 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.390 -13.907 -9.505 1.00 0.00 H new ATOM 855 N GLN A 54 -1.267 -5.034 -7.178 1.00 0.00 N ATOM 856 CA GLN A 54 -1.644 -3.633 -7.022 1.00 0.00 C ATOM 857 C GLN A 54 -3.118 -3.500 -6.651 1.00 0.00 C ATOM 858 O GLN A 54 -3.985 -4.102 -7.286 1.00 0.00 O ATOM 859 CB GLN A 54 -1.360 -2.847 -8.306 1.00 0.00 C ATOM 860 CG GLN A 54 -0.574 -3.626 -9.352 1.00 0.00 C ATOM 861 CD GLN A 54 -1.462 -4.445 -10.271 1.00 0.00 C ATOM 862 OE1 GLN A 54 -2.599 -4.899 -9.756 1.00 0.00 O flip ATOM 863 NE2 GLN A 54 -1.127 -4.666 -11.435 1.00 0.00 N flip ATOM 0 H GLN A 54 -1.734 -5.516 -7.946 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.042 -3.218 -6.213 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.307 -2.529 -8.741 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.807 -1.943 -8.051 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.014 -2.930 -9.950 1.00 0.00 H new ATOM 0 HG3 GLN A 54 0.130 -4.289 -8.850 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.245 -4.298 -11.790 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.732 -5.217 -12.044 1.00 0.00 H new ATOM 872 N GLY A 55 -3.393 -2.707 -5.620 1.00 0.00 N ATOM 873 CA GLY A 55 -4.762 -2.506 -5.182 1.00 0.00 C ATOM 874 C GLY A 55 -4.974 -1.147 -4.544 1.00 0.00 C ATOM 875 O GLY A 55 -4.051 -0.579 -3.961 1.00 0.00 O ATOM 0 H GLY A 55 -2.692 -2.200 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.432 -2.612 -6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -5.030 -3.285 -4.468 1.00 0.00 H new ATOM 879 N TRP A 56 -6.193 -0.626 -4.654 1.00 0.00 N ATOM 880 CA TRP A 56 -6.522 0.674 -4.082 1.00 0.00 C ATOM 881 C TRP A 56 -6.706 0.573 -2.571 1.00 0.00 C ATOM 882 O TRP A 56 -7.545 -0.187 -2.087 1.00 0.00 O ATOM 883 CB TRP A 56 -7.792 1.231 -4.727 1.00 0.00 C ATOM 884 CG TRP A 56 -7.653 1.475 -6.199 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.881 0.580 -7.204 1.00 0.00 C ATOM 886 CD2 TRP A 56 -7.250 2.695 -6.829 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.643 1.170 -8.422 1.00 0.00 N ATOM 888 CE2 TRP A 56 -7.255 2.469 -8.218 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.886 3.958 -6.353 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.910 3.458 -9.136 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -6.543 4.940 -7.265 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.558 4.685 -8.643 1.00 0.00 C ATOM 0 H TRP A 56 -6.968 -1.084 -5.134 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.693 1.353 -4.284 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.613 0.534 -4.558 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -8.061 2.166 -4.235 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.201 -0.442 -7.063 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.739 0.715 -9.330 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.873 4.163 -5.293 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.920 3.264 -10.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -6.259 5.919 -6.909 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -6.286 5.473 -9.330 1.00 0.00 H new ATOM 903 N VAL A 57 -5.913 1.343 -1.831 1.00 0.00 N ATOM 904 CA VAL A 57 -5.986 1.338 -0.375 1.00 0.00 C ATOM 905 C VAL A 57 -6.056 2.758 0.179 1.00 0.00 C ATOM 906 O VAL A 57 -5.898 3.731 -0.558 1.00 0.00 O ATOM 907 CB VAL A 57 -4.773 0.617 0.247 1.00 0.00 C ATOM 908 CG1 VAL A 57 -4.700 -0.821 -0.240 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.485 1.361 -0.072 1.00 0.00 C ATOM 0 H VAL A 57 -5.213 1.977 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.896 0.801 -0.108 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.898 0.605 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.838 -1.314 0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -5.610 -1.349 0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.600 -0.833 -1.325 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.641 0.836 0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.351 1.409 -1.153 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.539 2.372 0.332 1.00 0.00 H new ATOM 919 N SER A 58 -6.295 2.864 1.482 1.00 0.00 N ATOM 920 CA SER A 58 -6.385 4.161 2.142 1.00 0.00 C ATOM 921 C SER A 58 -5.046 4.544 2.773 1.00 0.00 C ATOM 922 O SER A 58 -4.554 3.848 3.661 1.00 0.00 O ATOM 923 CB SER A 58 -7.472 4.129 3.216 1.00 0.00 C ATOM 924 OG SER A 58 -7.318 3.003 4.061 1.00 0.00 O ATOM 0 H SER A 58 -6.430 2.066 2.102 1.00 0.00 H new ATOM 0 HA SER A 58 -6.641 4.909 1.391 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.429 5.042 3.810 1.00 0.00 H new ATOM 0 HB3 SER A 58 -8.454 4.102 2.744 1.00 0.00 H new ATOM 0 HG SER A 58 -7.917 2.286 3.764 1.00 0.00 H new ATOM 930 N PRO A 59 -4.433 5.658 2.326 1.00 0.00 N ATOM 931 CA PRO A 59 -3.147 6.114 2.864 1.00 0.00 C ATOM 932 C PRO A 59 -3.282 6.707 4.262 1.00 0.00 C ATOM 933 O PRO A 59 -2.285 7.026 4.910 1.00 0.00 O ATOM 934 CB PRO A 59 -2.710 7.187 1.867 1.00 0.00 C ATOM 935 CG PRO A 59 -3.984 7.724 1.315 1.00 0.00 C ATOM 936 CD PRO A 59 -4.936 6.560 1.269 1.00 0.00 C ATOM 0 HA PRO A 59 -2.435 5.296 2.971 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.128 7.969 2.355 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.083 6.767 1.081 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.375 8.524 1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.833 8.144 0.321 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.962 6.873 1.464 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.930 6.076 0.292 1.00 0.00 H new ATOM 944 N ALA A 60 -4.522 6.852 4.719 1.00 0.00 N ATOM 945 CA ALA A 60 -4.791 7.408 6.040 1.00 0.00 C ATOM 946 C ALA A 60 -4.273 6.489 7.141 1.00 0.00 C ATOM 947 O ALA A 60 -3.845 6.950 8.198 1.00 0.00 O ATOM 948 CB ALA A 60 -6.282 7.656 6.213 1.00 0.00 C ATOM 0 H ALA A 60 -5.357 6.592 4.193 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.263 8.358 6.121 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.469 8.071 7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -6.624 8.359 5.454 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -6.822 6.715 6.106 1.00 0.00 H new ATOM 954 N TYR A 61 -4.317 5.184 6.883 1.00 0.00 N ATOM 955 CA TYR A 61 -3.853 4.197 7.852 1.00 0.00 C ATOM 956 C TYR A 61 -2.395 3.826 7.597 1.00 0.00 C ATOM 957 O TYR A 61 -1.871 2.884 8.191 1.00 0.00 O ATOM 958 CB TYR A 61 -4.727 2.944 7.789 1.00 0.00 C ATOM 959 CG TYR A 61 -6.180 3.199 8.124 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.629 3.157 9.439 1.00 0.00 C ATOM 961 CD2 TYR A 61 -7.102 3.481 7.125 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.956 3.387 9.746 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.430 3.713 7.425 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.853 3.665 8.737 1.00 0.00 C ATOM 965 OH TYR A 61 -10.175 3.895 9.038 1.00 0.00 O ATOM 0 H TYR A 61 -4.669 4.787 6.012 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.928 4.637 8.846 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.664 2.517 6.788 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.330 2.199 8.479 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.929 2.941 10.233 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.775 3.520 6.096 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -8.289 3.349 10.773 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.134 3.931 6.636 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.672 4.077 8.213 1.00 0.00 H new ATOM 975 N LEU A 62 -1.746 4.576 6.712 1.00 0.00 N ATOM 976 CA LEU A 62 -0.348 4.326 6.373 1.00 0.00 C ATOM 977 C LEU A 62 0.543 5.472 6.838 1.00 0.00 C ATOM 978 O LEU A 62 0.122 6.629 6.866 1.00 0.00 O ATOM 979 CB LEU A 62 -0.200 4.125 4.863 1.00 0.00 C ATOM 980 CG LEU A 62 -0.106 2.666 4.401 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.186 1.816 5.055 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.217 2.585 2.885 1.00 0.00 C ATOM 0 H LEU A 62 -2.165 5.362 6.216 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.031 3.419 6.888 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.050 4.592 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.693 4.653 4.529 1.00 0.00 H new ATOM 0 HG LEU A 62 0.865 2.275 4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.097 0.786 4.710 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.068 1.848 6.138 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.168 2.205 4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.149 1.544 2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.175 2.998 2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.593 3.155 2.430 1.00 0.00 H new ATOM 994 N ASP A 63 1.778 5.141 7.200 1.00 0.00 N ATOM 995 CA ASP A 63 2.735 6.137 7.665 1.00 0.00 C ATOM 996 C ASP A 63 3.859 6.320 6.651 1.00 0.00 C ATOM 997 O ASP A 63 4.415 5.344 6.145 1.00 0.00 O ATOM 998 CB ASP A 63 3.316 5.722 9.018 1.00 0.00 C ATOM 999 CG ASP A 63 4.234 6.776 9.604 1.00 0.00 C ATOM 1000 OD1 ASP A 63 3.728 7.683 10.300 1.00 0.00 O ATOM 1001 OD2 ASP A 63 5.457 6.697 9.368 1.00 0.00 O ATOM 0 H ASP A 63 2.140 4.188 7.180 1.00 0.00 H new ATOM 0 HA ASP A 63 2.211 7.086 7.778 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.501 5.527 9.715 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.867 4.789 8.902 1.00 0.00 H new ATOM 1006 N ARG A 64 4.186 7.573 6.355 1.00 0.00 N ATOM 1007 CA ARG A 64 5.245 7.881 5.400 1.00 0.00 C ATOM 1008 C ARG A 64 6.579 7.302 5.860 1.00 0.00 C ATOM 1009 O ARG A 64 6.984 7.484 7.009 1.00 0.00 O ATOM 1010 CB ARG A 64 5.368 9.395 5.212 1.00 0.00 C ATOM 1011 CG ARG A 64 4.087 10.054 4.725 1.00 0.00 C ATOM 1012 CD ARG A 64 4.281 11.544 4.495 1.00 0.00 C ATOM 1013 NE ARG A 64 5.280 11.811 3.465 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.668 13.034 3.113 1.00 0.00 C ATOM 1015 NH1 ARG A 64 5.148 14.097 3.712 1.00 0.00 N ATOM 1016 NH2 ARG A 64 6.578 13.193 2.162 1.00 0.00 N ATOM 0 H ARG A 64 3.734 8.392 6.762 1.00 0.00 H new ATOM 0 HA ARG A 64 4.983 7.425 4.446 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.662 9.848 6.159 1.00 0.00 H new ATOM 0 HB3 ARG A 64 6.166 9.600 4.499 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.762 9.581 3.798 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.295 9.898 5.457 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.331 11.993 4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.586 12.019 5.428 1.00 0.00 H new ATOM 0 HE ARG A 64 5.704 11.015 2.988 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.449 13.978 4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.448 15.033 3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.981 12.378 1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.875 14.131 1.892 1.00 0.00 H new ATOM 1030 N ARG A 65 7.256 6.604 4.954 1.00 0.00 N ATOM 1031 CA ARG A 65 8.544 5.993 5.261 1.00 0.00 C ATOM 1032 C ARG A 65 9.531 6.208 4.116 1.00 0.00 C ATOM 1033 O ARG A 65 9.412 5.591 3.056 1.00 0.00 O ATOM 1034 CB ARG A 65 8.366 4.495 5.535 1.00 0.00 C ATOM 1035 CG ARG A 65 9.672 3.719 5.626 1.00 0.00 C ATOM 1036 CD ARG A 65 10.511 4.158 6.816 1.00 0.00 C ATOM 1037 NE ARG A 65 11.732 3.366 6.941 1.00 0.00 N ATOM 1038 CZ ARG A 65 12.435 3.262 8.065 1.00 0.00 C ATOM 1039 NH1 ARG A 65 12.047 3.904 9.158 1.00 0.00 N ATOM 1040 NH2 ARG A 65 13.531 2.515 8.095 1.00 0.00 N ATOM 0 H ARG A 65 6.933 6.447 3.999 1.00 0.00 H new ATOM 0 HA ARG A 65 8.947 6.470 6.154 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.816 4.370 6.468 1.00 0.00 H new ATOM 0 HB3 ARG A 65 7.753 4.062 4.744 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.456 2.654 5.707 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.243 3.860 4.708 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.770 5.211 6.709 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.923 4.066 7.729 1.00 0.00 H new ATOM 0 HE ARG A 65 12.065 2.863 6.118 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.206 4.481 9.139 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.589 3.821 10.018 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.834 2.021 7.256 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.070 2.435 8.957 1.00 0.00 H new ATOM 1054 N LEU A 66 10.503 7.088 4.338 1.00 0.00 N ATOM 1055 CA LEU A 66 11.509 7.388 3.325 1.00 0.00 C ATOM 1056 C LEU A 66 12.913 7.096 3.845 1.00 0.00 C ATOM 1057 O LEU A 66 13.266 7.483 4.959 1.00 0.00 O ATOM 1058 CB LEU A 66 11.406 8.854 2.897 1.00 0.00 C ATOM 1059 CG LEU A 66 10.061 9.266 2.292 1.00 0.00 C ATOM 1060 CD1 LEU A 66 10.039 10.761 2.012 1.00 0.00 C ATOM 1061 CD2 LEU A 66 9.784 8.483 1.018 1.00 0.00 C ATOM 0 H LEU A 66 10.615 7.605 5.210 1.00 0.00 H new ATOM 0 HA LEU A 66 11.322 6.748 2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.603 9.483 3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.191 9.059 2.169 1.00 0.00 H new ATOM 0 HG LEU A 66 9.276 9.037 3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 66 9.076 11.037 1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.191 11.308 2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 66 10.834 11.011 1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.824 8.790 0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.572 8.680 0.291 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.757 7.417 1.245 1.00 0.00 H new