USER MOD reduce.3.24.130724 H: found=0, std=0, add=554, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 551 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 56 HIS : no HE2:sc= -19.2! C(o=-23!,f=-23!) USER MOD Set 1.2: A 58 TYR OH : rot 15:sc= -3.91! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -2.2 K(o=-2.2,f=-3.5) USER MOD Single : A 19 SER OG : rot 53:sc= 1.22 USER MOD Single : A 21 GLN : amide:sc= -0.228 K(o=-0.23,f=-2.9!) USER MOD Single : A 26 HIS : no HE2:sc= -11.7! C(o=-12!,f=-10!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -117:sc= 0.0894 USER MOD Single : A 44 SER OG : rot -0:sc= 0.422! USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 165:sc= -1.1 USER MOD Single : A 65 HIS : no HD1:sc= -0.126 K(o=-0.13,f=-1.2) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.888 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 140:sc= -0.65 USER MOD Single : A 84 GLN : amide:sc= -0.345 K(o=-0.34,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 8 -4.329 9.942 -9.124 1.00 0.00 N ATOM 2 CA ALA A 8 -3.761 9.481 -10.423 1.00 0.00 C ATOM 3 C ALA A 8 -4.455 8.180 -10.826 1.00 0.00 C ATOM 4 O ALA A 8 -4.982 7.469 -9.997 1.00 0.00 O ATOM 5 CB ALA A 8 -2.251 9.263 -10.269 1.00 0.00 C ATOM 0 HA ALA A 8 -3.925 10.230 -11.198 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.833 8.926 -11.218 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.776 10.199 -9.976 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.068 8.509 -9.504 1.00 0.00 H new ATOM 11 N THR A 9 -4.474 7.870 -12.093 1.00 0.00 N ATOM 12 CA THR A 9 -5.151 6.624 -12.541 1.00 0.00 C ATOM 13 C THR A 9 -4.344 5.417 -12.079 1.00 0.00 C ATOM 14 O THR A 9 -3.137 5.476 -11.934 1.00 0.00 O ATOM 15 CB THR A 9 -5.294 6.617 -14.063 1.00 0.00 C ATOM 16 OG1 THR A 9 -6.495 5.947 -14.417 1.00 0.00 O ATOM 17 CG2 THR A 9 -4.106 5.903 -14.704 1.00 0.00 C ATOM 0 H THR A 9 -4.050 8.426 -12.836 1.00 0.00 H new ATOM 0 HA THR A 9 -6.148 6.578 -12.103 1.00 0.00 H new ATOM 0 HB THR A 9 -5.322 7.646 -14.422 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.591 5.942 -15.392 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.221 5.906 -15.788 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.184 6.419 -14.436 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.064 4.874 -14.346 1.00 0.00 H new ATOM 25 N LEU A 10 -5.029 4.337 -11.829 1.00 0.00 N ATOM 26 CA LEU A 10 -4.375 3.092 -11.337 1.00 0.00 C ATOM 27 C LEU A 10 -3.813 2.297 -12.518 1.00 0.00 C ATOM 28 O LEU A 10 -4.558 1.742 -13.300 1.00 0.00 O ATOM 29 CB LEU A 10 -5.438 2.220 -10.641 1.00 0.00 C ATOM 30 CG LEU A 10 -6.021 2.915 -9.397 1.00 0.00 C ATOM 31 CD1 LEU A 10 -6.756 4.204 -9.780 1.00 0.00 C ATOM 32 CD2 LEU A 10 -7.011 1.968 -8.716 1.00 0.00 C ATOM 0 H LEU A 10 -6.039 4.263 -11.948 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.571 3.356 -10.650 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.242 1.997 -11.343 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.994 1.268 -10.351 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.201 3.166 -8.725 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.158 4.674 -8.882 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.061 4.888 -10.268 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.573 3.968 -10.462 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.429 2.452 -7.833 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.815 1.722 -9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.495 1.055 -8.419 1.00 0.00 H new ATOM 44 N VAL A 11 -2.516 2.217 -12.659 1.00 0.00 N ATOM 45 CA VAL A 11 -1.958 1.431 -13.791 1.00 0.00 C ATOM 46 C VAL A 11 -0.994 0.377 -13.245 1.00 0.00 C ATOM 47 O VAL A 11 0.128 0.673 -12.907 1.00 0.00 O ATOM 48 CB VAL A 11 -1.222 2.363 -14.751 1.00 0.00 C ATOM 49 CG1 VAL A 11 -1.381 1.831 -16.177 1.00 0.00 C ATOM 50 CG2 VAL A 11 -1.824 3.768 -14.665 1.00 0.00 C ATOM 0 H VAL A 11 -1.829 2.657 -12.047 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.767 0.937 -14.329 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.166 2.406 -14.485 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.859 2.489 -16.871 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.958 0.828 -16.240 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.439 1.796 -16.436 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.298 4.432 -15.351 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.879 3.729 -14.936 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.724 4.145 -13.647 1.00 0.00 H new ATOM 60 N GLY A 12 -1.424 -0.851 -13.153 1.00 0.00 N ATOM 61 CA GLY A 12 -0.525 -1.922 -12.625 1.00 0.00 C ATOM 62 C GLY A 12 -0.272 -2.965 -13.716 1.00 0.00 C ATOM 63 O GLY A 12 -0.840 -4.038 -13.689 1.00 0.00 O ATOM 0 H GLY A 12 -2.358 -1.162 -13.420 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.420 -1.488 -12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.979 -2.395 -11.754 1.00 0.00 H new ATOM 67 N PRO A 13 0.572 -2.609 -14.651 1.00 0.00 N ATOM 68 CA PRO A 13 0.924 -3.485 -15.785 1.00 0.00 C ATOM 69 C PRO A 13 1.831 -4.657 -15.373 1.00 0.00 C ATOM 70 O PRO A 13 2.647 -4.559 -14.464 1.00 0.00 O ATOM 71 CB PRO A 13 1.665 -2.553 -16.743 1.00 0.00 C ATOM 72 CG PRO A 13 2.184 -1.380 -15.885 1.00 0.00 C ATOM 73 CD PRO A 13 1.248 -1.296 -14.669 1.00 0.00 C ATOM 0 HA PRO A 13 0.040 -3.952 -16.218 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.489 -3.072 -17.232 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.001 -2.196 -17.530 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.214 -1.551 -15.573 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.173 -0.448 -16.451 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.804 -1.120 -13.748 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.533 -0.480 -14.771 1.00 0.00 H new ATOM 81 N HIS A 14 1.682 -5.750 -16.090 1.00 0.00 N ATOM 82 CA HIS A 14 2.487 -6.993 -15.870 1.00 0.00 C ATOM 83 C HIS A 14 1.657 -8.190 -16.322 1.00 0.00 C ATOM 84 O HIS A 14 0.506 -8.052 -16.686 1.00 0.00 O ATOM 85 CB HIS A 14 2.872 -7.186 -14.402 1.00 0.00 C ATOM 86 CG HIS A 14 4.372 -7.177 -14.305 1.00 0.00 C ATOM 87 ND1 HIS A 14 5.129 -6.079 -14.677 1.00 0.00 N ATOM 88 CD2 HIS A 14 5.270 -8.136 -13.910 1.00 0.00 C ATOM 89 CE1 HIS A 14 6.424 -6.400 -14.501 1.00 0.00 C ATOM 90 NE2 HIS A 14 6.565 -7.643 -14.035 1.00 0.00 N ATOM 0 H HIS A 14 1.006 -5.830 -16.849 1.00 0.00 H new ATOM 0 HA HIS A 14 3.410 -6.903 -16.444 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.447 -6.391 -13.790 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.472 -8.127 -14.025 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.011 -9.123 -13.556 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.248 -5.734 -14.711 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.436 -8.128 -13.817 1.00 0.00 H new ATOM 98 N GLY A 15 2.222 -9.364 -16.298 1.00 0.00 N ATOM 99 CA GLY A 15 1.454 -10.569 -16.721 1.00 0.00 C ATOM 100 C GLY A 15 0.533 -11.000 -15.578 1.00 0.00 C ATOM 101 O GLY A 15 -0.024 -10.169 -14.888 1.00 0.00 O ATOM 0 H GLY A 15 3.182 -9.542 -16.004 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.868 -10.348 -17.613 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.136 -11.378 -16.980 1.00 0.00 H new ATOM 105 N PRO A 16 0.407 -12.287 -15.402 1.00 0.00 N ATOM 106 CA PRO A 16 -0.432 -12.851 -14.337 1.00 0.00 C ATOM 107 C PRO A 16 0.293 -12.735 -13.001 1.00 0.00 C ATOM 108 O PRO A 16 1.506 -12.756 -12.939 1.00 0.00 O ATOM 109 CB PRO A 16 -0.604 -14.314 -14.747 1.00 0.00 C ATOM 110 CG PRO A 16 0.576 -14.643 -15.692 1.00 0.00 C ATOM 111 CD PRO A 16 1.090 -13.295 -16.238 1.00 0.00 C ATOM 0 HA PRO A 16 -1.389 -12.343 -14.217 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -0.596 -14.966 -13.873 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.559 -14.467 -15.250 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.365 -15.171 -15.157 1.00 0.00 H new ATOM 0 HG3 PRO A 16 0.252 -15.293 -16.505 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.174 -13.217 -16.152 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.844 -13.172 -17.293 1.00 0.00 H new ATOM 119 N LEU A 17 -0.433 -12.607 -11.929 1.00 0.00 N ATOM 120 CA LEU A 17 0.231 -12.483 -10.606 1.00 0.00 C ATOM 121 C LEU A 17 0.202 -13.841 -9.910 1.00 0.00 C ATOM 122 O LEU A 17 -0.671 -14.126 -9.118 1.00 0.00 O ATOM 123 CB LEU A 17 -0.508 -11.447 -9.753 1.00 0.00 C ATOM 124 CG LEU A 17 0.034 -10.041 -10.043 1.00 0.00 C ATOM 125 CD1 LEU A 17 1.501 -9.950 -9.619 1.00 0.00 C ATOM 126 CD2 LEU A 17 -0.081 -9.741 -11.540 1.00 0.00 C ATOM 0 H LEU A 17 -1.453 -12.583 -11.911 1.00 0.00 H new ATOM 0 HA LEU A 17 1.263 -12.160 -10.739 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.576 -11.484 -9.966 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.386 -11.681 -8.696 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.550 -9.313 -9.480 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.879 -8.949 -9.828 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.585 -10.154 -8.551 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.087 -10.682 -10.175 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.305 -8.742 -11.742 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.497 -10.474 -12.103 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.127 -9.794 -11.842 1.00 0.00 H new ATOM 138 N ALA A 18 1.152 -14.684 -10.196 1.00 0.00 N ATOM 139 CA ALA A 18 1.173 -16.018 -9.540 1.00 0.00 C ATOM 140 C ALA A 18 1.815 -15.875 -8.163 1.00 0.00 C ATOM 141 O ALA A 18 2.428 -14.869 -7.862 1.00 0.00 O ATOM 142 CB ALA A 18 1.988 -16.997 -10.387 1.00 0.00 C ATOM 0 H ALA A 18 1.912 -14.508 -10.853 1.00 0.00 H new ATOM 0 HA ALA A 18 0.156 -16.398 -9.440 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.001 -17.974 -9.903 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.536 -17.088 -11.375 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.009 -16.628 -10.488 1.00 0.00 H new ATOM 148 N SER A 19 1.679 -16.865 -7.324 1.00 0.00 N ATOM 149 CA SER A 19 2.285 -16.777 -5.968 1.00 0.00 C ATOM 150 C SER A 19 3.777 -16.477 -6.105 1.00 0.00 C ATOM 151 O SER A 19 4.528 -17.248 -6.667 1.00 0.00 O ATOM 152 CB SER A 19 2.097 -18.102 -5.232 1.00 0.00 C ATOM 153 OG SER A 19 3.077 -18.205 -4.207 1.00 0.00 O ATOM 0 H SER A 19 1.175 -17.730 -7.520 1.00 0.00 H new ATOM 0 HA SER A 19 1.799 -15.982 -5.403 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.096 -18.156 -4.803 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.191 -18.936 -5.928 1.00 0.00 H new ATOM 0 HG SER A 19 3.049 -17.402 -3.646 1.00 0.00 H new ATOM 159 N GLY A 20 4.205 -15.355 -5.605 1.00 0.00 N ATOM 160 CA GLY A 20 5.645 -14.989 -5.714 1.00 0.00 C ATOM 161 C GLY A 20 5.867 -14.246 -7.031 1.00 0.00 C ATOM 162 O GLY A 20 6.817 -14.496 -7.745 1.00 0.00 O ATOM 0 H GLY A 20 3.620 -14.672 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.939 -14.362 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.266 -15.884 -5.677 1.00 0.00 H new ATOM 166 N GLN A 21 4.983 -13.344 -7.364 1.00 0.00 N ATOM 167 CA GLN A 21 5.125 -12.593 -8.646 1.00 0.00 C ATOM 168 C GLN A 21 5.428 -11.114 -8.377 1.00 0.00 C ATOM 169 O GLN A 21 4.949 -10.527 -7.421 1.00 0.00 O ATOM 170 CB GLN A 21 3.820 -12.706 -9.437 1.00 0.00 C ATOM 171 CG GLN A 21 3.952 -11.961 -10.767 1.00 0.00 C ATOM 172 CD GLN A 21 4.765 -12.804 -11.750 1.00 0.00 C ATOM 173 OE1 GLN A 21 5.278 -13.848 -11.396 1.00 0.00 O ATOM 174 NE2 GLN A 21 4.907 -12.391 -12.979 1.00 0.00 N ATOM 0 H GLN A 21 4.168 -13.094 -6.804 1.00 0.00 H new ATOM 0 HA GLN A 21 5.951 -13.019 -9.215 1.00 0.00 H new ATOM 0 HB2 GLN A 21 3.584 -13.755 -9.619 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.996 -12.290 -8.857 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.964 -11.755 -11.179 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.438 -10.998 -10.609 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.477 -11.515 -13.276 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.449 -12.944 -13.643 1.00 0.00 H new ATOM 183 N LEU A 22 6.216 -10.511 -9.235 1.00 0.00 N ATOM 184 CA LEU A 22 6.559 -9.070 -9.073 1.00 0.00 C ATOM 185 C LEU A 22 5.802 -8.260 -10.126 1.00 0.00 C ATOM 186 O LEU A 22 6.263 -8.092 -11.234 1.00 0.00 O ATOM 187 CB LEU A 22 8.068 -8.876 -9.285 1.00 0.00 C ATOM 188 CG LEU A 22 8.523 -7.510 -8.739 1.00 0.00 C ATOM 189 CD1 LEU A 22 7.975 -6.371 -9.612 1.00 0.00 C ATOM 190 CD2 LEU A 22 8.016 -7.333 -7.308 1.00 0.00 C ATOM 0 H LEU A 22 6.638 -10.963 -10.046 1.00 0.00 H new ATOM 0 HA LEU A 22 6.284 -8.737 -8.072 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.616 -9.674 -8.785 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.303 -8.945 -10.347 1.00 0.00 H new ATOM 0 HG LEU A 22 9.612 -7.477 -8.754 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.307 -5.413 -9.211 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.343 -6.485 -10.632 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.886 -6.406 -9.614 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.340 -6.365 -6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.927 -7.381 -7.299 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.419 -8.126 -6.678 1.00 0.00 H new ATOM 202 N ALA A 23 4.654 -7.743 -9.789 1.00 0.00 N ATOM 203 CA ALA A 23 3.894 -6.929 -10.780 1.00 0.00 C ATOM 204 C ALA A 23 4.554 -5.555 -10.859 1.00 0.00 C ATOM 205 O ALA A 23 5.245 -5.157 -9.950 1.00 0.00 O ATOM 206 CB ALA A 23 2.450 -6.768 -10.309 1.00 0.00 C ATOM 0 H ALA A 23 4.210 -7.847 -8.876 1.00 0.00 H new ATOM 0 HA ALA A 23 3.897 -7.416 -11.755 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.895 -6.173 -11.034 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.986 -7.750 -10.215 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.437 -6.266 -9.341 1.00 0.00 H new ATOM 212 N ALA A 24 4.361 -4.808 -11.910 1.00 0.00 N ATOM 213 CA ALA A 24 5.007 -3.470 -11.950 1.00 0.00 C ATOM 214 C ALA A 24 3.913 -2.424 -12.109 1.00 0.00 C ATOM 215 O ALA A 24 3.163 -2.445 -13.054 1.00 0.00 O ATOM 216 CB ALA A 24 6.008 -3.416 -13.100 1.00 0.00 C ATOM 0 H ALA A 24 3.798 -5.058 -12.723 1.00 0.00 H new ATOM 0 HA ALA A 24 5.557 -3.274 -11.030 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.480 -2.434 -13.126 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.771 -4.181 -12.955 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.490 -3.595 -14.042 1.00 0.00 H new ATOM 222 N PHE A 25 3.783 -1.550 -11.152 1.00 0.00 N ATOM 223 CA PHE A 25 2.691 -0.542 -11.198 1.00 0.00 C ATOM 224 C PHE A 25 3.190 0.846 -11.595 1.00 0.00 C ATOM 225 O PHE A 25 4.370 1.111 -11.711 1.00 0.00 O ATOM 226 CB PHE A 25 2.081 -0.415 -9.806 1.00 0.00 C ATOM 227 CG PHE A 25 1.246 -1.619 -9.463 1.00 0.00 C ATOM 228 CD1 PHE A 25 1.817 -2.901 -9.417 1.00 0.00 C ATOM 229 CD2 PHE A 25 -0.111 -1.441 -9.172 1.00 0.00 C ATOM 230 CE1 PHE A 25 1.020 -4.002 -9.080 1.00 0.00 C ATOM 231 CE2 PHE A 25 -0.904 -2.543 -8.837 1.00 0.00 C ATOM 232 CZ PHE A 25 -0.338 -3.823 -8.790 1.00 0.00 C ATOM 0 H PHE A 25 4.391 -1.491 -10.335 1.00 0.00 H new ATOM 0 HA PHE A 25 1.972 -0.884 -11.942 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.875 -0.298 -9.068 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.465 0.483 -9.757 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.865 -3.037 -9.640 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.546 -0.453 -9.206 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.453 -4.991 -9.044 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.952 -2.407 -8.615 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.950 -4.674 -8.530 1.00 0.00 H new ATOM 242 N HIS A 26 2.250 1.738 -11.755 1.00 0.00 N ATOM 243 CA HIS A 26 2.542 3.149 -12.097 1.00 0.00 C ATOM 244 C HIS A 26 1.204 3.904 -12.072 1.00 0.00 C ATOM 245 O HIS A 26 0.151 3.335 -12.313 1.00 0.00 O ATOM 246 CB HIS A 26 3.243 3.240 -13.464 1.00 0.00 C ATOM 247 CG HIS A 26 2.266 3.463 -14.587 1.00 0.00 C ATOM 248 ND1 HIS A 26 2.105 2.539 -15.608 1.00 0.00 N ATOM 249 CD2 HIS A 26 1.452 4.518 -14.906 1.00 0.00 C ATOM 250 CE1 HIS A 26 1.229 3.057 -16.487 1.00 0.00 C ATOM 251 NE2 HIS A 26 0.800 4.263 -16.107 1.00 0.00 N ATOM 0 H HIS A 26 1.256 1.532 -11.658 1.00 0.00 H new ATOM 0 HA HIS A 26 3.228 3.599 -11.379 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.967 4.055 -13.446 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.801 2.322 -13.647 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.567 1.632 -15.679 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.335 5.413 -14.313 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.911 2.558 -17.391 1.00 0.00 H new ATOM 259 N ILE A 27 1.221 5.163 -11.741 1.00 0.00 N ATOM 260 CA ILE A 27 -0.055 5.930 -11.664 1.00 0.00 C ATOM 261 C ILE A 27 -0.050 6.997 -12.758 1.00 0.00 C ATOM 262 O ILE A 27 0.994 7.381 -13.245 1.00 0.00 O ATOM 263 CB ILE A 27 -0.189 6.580 -10.277 1.00 0.00 C ATOM 264 CG1 ILE A 27 0.752 5.901 -9.274 1.00 0.00 C ATOM 265 CG2 ILE A 27 -1.621 6.407 -9.774 1.00 0.00 C ATOM 266 CD1 ILE A 27 -0.037 4.877 -8.458 1.00 0.00 C ATOM 0 H ILE A 27 2.062 5.696 -11.520 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.904 5.263 -11.812 1.00 0.00 H new ATOM 0 HB ILE A 27 0.066 7.636 -10.365 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.571 5.411 -9.800 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.197 6.645 -8.613 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.719 6.867 -8.791 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.311 6.886 -10.469 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.856 5.345 -9.703 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.627 4.391 -7.743 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.841 5.381 -7.922 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.461 4.128 -9.127 1.00 0.00 H new ATOM 278 N ALA A 28 -1.199 7.460 -13.187 1.00 0.00 N ATOM 279 CA ALA A 28 -1.201 8.473 -14.291 1.00 0.00 C ATOM 280 C ALA A 28 -2.062 9.699 -13.963 1.00 0.00 C ATOM 281 O ALA A 28 -3.254 9.602 -13.767 1.00 0.00 O ATOM 282 CB ALA A 28 -1.757 7.822 -15.553 1.00 0.00 C ATOM 0 H ALA A 28 -2.116 7.189 -12.831 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.174 8.810 -14.428 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.764 8.549 -16.365 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.131 6.974 -15.831 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.774 7.477 -15.367 1.00 0.00 H new ATOM 288 N ALA A 29 -1.463 10.863 -13.962 1.00 0.00 N ATOM 289 CA ALA A 29 -2.225 12.124 -13.705 1.00 0.00 C ATOM 290 C ALA A 29 -1.230 13.284 -13.541 1.00 0.00 C ATOM 291 O ALA A 29 -1.103 14.107 -14.429 1.00 0.00 O ATOM 292 CB ALA A 29 -3.103 11.988 -12.460 1.00 0.00 C ATOM 0 H ALA A 29 -0.466 10.995 -14.130 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.883 12.324 -14.551 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.647 12.918 -12.295 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.813 11.173 -12.603 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.476 11.776 -11.594 1.00 0.00 H new ATOM 298 N PRO A 30 -0.526 13.317 -12.433 1.00 0.00 N ATOM 299 CA PRO A 30 0.473 14.366 -12.186 1.00 0.00 C ATOM 300 C PRO A 30 1.727 14.045 -12.997 1.00 0.00 C ATOM 301 O PRO A 30 2.688 13.514 -12.486 1.00 0.00 O ATOM 302 CB PRO A 30 0.744 14.269 -10.685 1.00 0.00 C ATOM 303 CG PRO A 30 0.334 12.839 -10.267 1.00 0.00 C ATOM 304 CD PRO A 30 -0.644 12.332 -11.338 1.00 0.00 C ATOM 0 HA PRO A 30 0.150 15.367 -12.473 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.796 14.452 -10.466 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.169 15.015 -10.136 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.207 12.189 -10.201 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.136 12.843 -9.284 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.381 11.329 -11.675 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.663 12.283 -10.955 1.00 0.00 H new ATOM 312 N LEU A 31 1.698 14.336 -14.268 1.00 0.00 N ATOM 313 CA LEU A 31 2.867 14.029 -15.151 1.00 0.00 C ATOM 314 C LEU A 31 4.205 14.335 -14.450 1.00 0.00 C ATOM 315 O LEU A 31 5.086 13.500 -14.445 1.00 0.00 O ATOM 316 CB LEU A 31 2.769 14.837 -16.453 1.00 0.00 C ATOM 317 CG LEU A 31 1.381 14.659 -17.078 1.00 0.00 C ATOM 318 CD1 LEU A 31 1.408 15.150 -18.526 1.00 0.00 C ATOM 319 CD2 LEU A 31 0.987 13.180 -17.050 1.00 0.00 C ATOM 0 H LEU A 31 0.909 14.777 -14.740 1.00 0.00 H new ATOM 0 HA LEU A 31 2.840 12.963 -15.377 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.953 15.892 -16.250 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.537 14.508 -17.153 1.00 0.00 H new ATOM 0 HG LEU A 31 0.653 15.237 -16.509 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.421 15.024 -18.971 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.684 16.204 -18.548 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.138 14.572 -19.093 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.000 13.058 -17.495 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.715 12.599 -17.616 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.966 12.829 -16.018 1.00 0.00 H new ATOM 331 N PRO A 32 4.337 15.518 -13.890 1.00 0.00 N ATOM 332 CA PRO A 32 5.581 15.926 -13.204 1.00 0.00 C ATOM 333 C PRO A 32 5.659 15.368 -11.770 1.00 0.00 C ATOM 334 O PRO A 32 5.758 16.116 -10.818 1.00 0.00 O ATOM 335 CB PRO A 32 5.482 17.453 -13.177 1.00 0.00 C ATOM 336 CG PRO A 32 3.980 17.801 -13.309 1.00 0.00 C ATOM 337 CD PRO A 32 3.286 16.557 -13.892 1.00 0.00 C ATOM 0 HA PRO A 32 6.472 15.552 -13.708 1.00 0.00 H new ATOM 0 HB2 PRO A 32 5.892 17.851 -12.249 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.055 17.893 -13.993 1.00 0.00 H new ATOM 0 HG2 PRO A 32 3.557 18.061 -12.339 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.839 18.664 -13.960 1.00 0.00 H new ATOM 0 HD2 PRO A 32 2.430 16.258 -13.286 1.00 0.00 H new ATOM 0 HD3 PRO A 32 2.914 16.744 -14.899 1.00 0.00 H new ATOM 345 N VAL A 33 5.638 14.070 -11.601 1.00 0.00 N ATOM 346 CA VAL A 33 5.735 13.503 -10.220 1.00 0.00 C ATOM 347 C VAL A 33 7.206 13.251 -9.879 1.00 0.00 C ATOM 348 O VAL A 33 8.006 12.936 -10.738 1.00 0.00 O ATOM 349 CB VAL A 33 4.969 12.181 -10.129 1.00 0.00 C ATOM 350 CG1 VAL A 33 5.362 11.454 -8.842 1.00 0.00 C ATOM 351 CG2 VAL A 33 3.471 12.462 -10.099 1.00 0.00 C ATOM 0 H VAL A 33 5.559 13.383 -12.351 1.00 0.00 H new ATOM 0 HA VAL A 33 5.301 14.215 -9.517 1.00 0.00 H new ATOM 0 HB VAL A 33 5.212 11.563 -10.994 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.817 10.512 -8.775 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.433 11.254 -8.850 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.116 12.077 -7.982 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.925 11.521 -10.034 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.234 13.079 -9.232 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.181 12.987 -11.009 1.00 0.00 H new ATOM 361 N THR A 34 7.567 13.385 -8.631 1.00 0.00 N ATOM 362 CA THR A 34 8.987 13.148 -8.230 1.00 0.00 C ATOM 363 C THR A 34 9.080 11.925 -7.318 1.00 0.00 C ATOM 364 O THR A 34 10.070 11.219 -7.305 1.00 0.00 O ATOM 365 CB THR A 34 9.532 14.381 -7.499 1.00 0.00 C ATOM 366 OG1 THR A 34 10.583 13.987 -6.628 1.00 0.00 O ATOM 367 CG2 THR A 34 8.415 15.038 -6.685 1.00 0.00 C ATOM 0 H THR A 34 6.941 13.648 -7.870 1.00 0.00 H new ATOM 0 HA THR A 34 9.581 12.967 -9.126 1.00 0.00 H new ATOM 0 HB THR A 34 9.910 15.095 -8.231 1.00 0.00 H new ATOM 0 HG1 THR A 34 10.933 14.774 -6.161 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.808 15.913 -6.168 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.609 15.343 -7.353 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.031 14.327 -5.954 1.00 0.00 H new ATOM 375 N ALA A 35 8.059 11.667 -6.559 1.00 0.00 N ATOM 376 CA ALA A 35 8.079 10.492 -5.647 1.00 0.00 C ATOM 377 C ALA A 35 6.645 10.086 -5.314 1.00 0.00 C ATOM 378 O ALA A 35 5.762 10.915 -5.191 1.00 0.00 O ATOM 379 CB ALA A 35 8.816 10.861 -4.360 1.00 0.00 C ATOM 0 H ALA A 35 7.204 12.222 -6.529 1.00 0.00 H new ATOM 0 HA ALA A 35 8.590 9.661 -6.133 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.832 10.001 -3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.838 11.155 -4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.304 11.691 -3.873 1.00 0.00 H new ATOM 385 N THR A 36 6.411 8.815 -5.165 1.00 0.00 N ATOM 386 CA THR A 36 5.041 8.335 -4.838 1.00 0.00 C ATOM 387 C THR A 36 5.118 7.400 -3.635 1.00 0.00 C ATOM 388 O THR A 36 6.153 6.841 -3.338 1.00 0.00 O ATOM 389 CB THR A 36 4.466 7.572 -6.031 1.00 0.00 C ATOM 390 OG1 THR A 36 3.308 6.856 -5.623 1.00 0.00 O ATOM 391 CG2 THR A 36 5.508 6.590 -6.556 1.00 0.00 C ATOM 0 H THR A 36 7.114 8.082 -5.256 1.00 0.00 H new ATOM 0 HA THR A 36 4.400 9.186 -4.610 1.00 0.00 H new ATOM 0 HB THR A 36 4.200 8.278 -6.818 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.466 5.894 -5.723 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.099 6.045 -7.407 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.398 7.136 -6.869 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.773 5.885 -5.768 1.00 0.00 H new ATOM 399 N ARG A 37 4.030 7.218 -2.946 1.00 0.00 N ATOM 400 CA ARG A 37 4.043 6.311 -1.771 1.00 0.00 C ATOM 401 C ARG A 37 2.988 5.231 -1.970 1.00 0.00 C ATOM 402 O ARG A 37 1.814 5.453 -1.777 1.00 0.00 O ATOM 403 CB ARG A 37 3.740 7.102 -0.498 1.00 0.00 C ATOM 404 CG ARG A 37 4.932 7.999 -0.159 1.00 0.00 C ATOM 405 CD ARG A 37 5.296 7.830 1.318 1.00 0.00 C ATOM 406 NE ARG A 37 4.095 8.092 2.162 1.00 0.00 N ATOM 407 CZ ARG A 37 3.424 9.206 2.024 1.00 0.00 C ATOM 408 NH1 ARG A 37 4.053 10.328 1.800 1.00 0.00 N ATOM 409 NH2 ARG A 37 2.122 9.197 2.115 1.00 0.00 N ATOM 0 H ARG A 37 3.132 7.659 -3.146 1.00 0.00 H new ATOM 0 HA ARG A 37 5.027 5.853 -1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.844 7.707 -0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.538 6.420 0.328 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.785 7.740 -0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.687 9.041 -0.367 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.667 6.821 1.498 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.098 8.517 1.586 1.00 0.00 H new ATOM 0 HE ARG A 37 3.796 7.400 2.849 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.071 10.337 1.732 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.527 11.195 1.693 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.629 8.322 2.294 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.597 10.065 2.008 1.00 0.00 H new ATOM 423 N TRP A 38 3.395 4.060 -2.355 1.00 0.00 N ATOM 424 CA TRP A 38 2.401 2.975 -2.568 1.00 0.00 C ATOM 425 C TRP A 38 2.188 2.216 -1.269 1.00 0.00 C ATOM 426 O TRP A 38 2.822 2.469 -0.262 1.00 0.00 O ATOM 427 CB TRP A 38 2.911 1.968 -3.598 1.00 0.00 C ATOM 428 CG TRP A 38 3.162 2.620 -4.909 1.00 0.00 C ATOM 429 CD1 TRP A 38 4.138 3.517 -5.167 1.00 0.00 C ATOM 430 CD2 TRP A 38 2.450 2.413 -6.156 1.00 0.00 C ATOM 431 NE1 TRP A 38 4.076 3.862 -6.504 1.00 0.00 N ATOM 432 CE2 TRP A 38 3.049 3.212 -7.153 1.00 0.00 C ATOM 433 CE3 TRP A 38 1.353 1.614 -6.513 1.00 0.00 C ATOM 434 CZ2 TRP A 38 2.581 3.217 -8.462 1.00 0.00 C ATOM 435 CZ3 TRP A 38 0.874 1.619 -7.829 1.00 0.00 C ATOM 436 CH2 TRP A 38 1.489 2.419 -8.803 1.00 0.00 C ATOM 0 H TRP A 38 4.367 3.805 -2.531 1.00 0.00 H new ATOM 0 HA TRP A 38 1.476 3.435 -2.916 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.830 1.508 -3.236 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.181 1.168 -3.721 1.00 0.00 H new ATOM 0 HD1 TRP A 38 4.848 3.900 -4.449 1.00 0.00 H new ATOM 0 HE1 TRP A 38 4.713 4.518 -6.955 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.876 0.992 -5.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 3.059 3.834 -9.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.027 1.004 -8.095 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.117 2.417 -9.817 1.00 0.00 H new ATOM 447 N ASP A 39 1.321 1.257 -1.312 1.00 0.00 N ATOM 448 CA ASP A 39 1.066 0.412 -0.130 1.00 0.00 C ATOM 449 C ASP A 39 0.648 -0.954 -0.656 1.00 0.00 C ATOM 450 O ASP A 39 -0.461 -1.136 -1.115 1.00 0.00 O ATOM 451 CB ASP A 39 -0.045 1.013 0.730 1.00 0.00 C ATOM 452 CG ASP A 39 0.521 1.372 2.104 1.00 0.00 C ATOM 453 OD1 ASP A 39 0.518 0.511 2.968 1.00 0.00 O ATOM 454 OD2 ASP A 39 0.951 2.502 2.269 1.00 0.00 O ATOM 0 H ASP A 39 0.767 1.019 -2.135 1.00 0.00 H new ATOM 0 HA ASP A 39 1.955 0.338 0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.454 1.901 0.248 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.864 0.302 0.835 1.00 0.00 H new ATOM 459 N PHE A 40 1.534 -1.908 -0.637 1.00 0.00 N ATOM 460 CA PHE A 40 1.165 -3.241 -1.190 1.00 0.00 C ATOM 461 C PHE A 40 0.344 -4.014 -0.166 1.00 0.00 C ATOM 462 O PHE A 40 -0.780 -4.396 -0.419 1.00 0.00 O ATOM 463 CB PHE A 40 2.410 -4.065 -1.545 1.00 0.00 C ATOM 464 CG PHE A 40 3.449 -3.244 -2.278 1.00 0.00 C ATOM 465 CD1 PHE A 40 3.102 -2.051 -2.926 1.00 0.00 C ATOM 466 CD2 PHE A 40 4.775 -3.698 -2.321 1.00 0.00 C ATOM 467 CE1 PHE A 40 4.078 -1.318 -3.608 1.00 0.00 C ATOM 468 CE2 PHE A 40 5.746 -2.963 -3.001 1.00 0.00 C ATOM 469 CZ PHE A 40 5.400 -1.775 -3.644 1.00 0.00 C ATOM 0 H PHE A 40 2.482 -1.827 -0.270 1.00 0.00 H new ATOM 0 HA PHE A 40 0.584 -3.074 -2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 40 2.847 -4.471 -0.633 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.118 -4.914 -2.163 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.082 -1.698 -2.899 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.045 -4.619 -1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.811 -0.398 -4.107 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.767 -3.314 -3.030 1.00 0.00 H new ATOM 0 HZ PHE A 40 6.153 -1.207 -4.170 1.00 0.00 H new ATOM 479 N GLY A 41 0.900 -4.265 0.983 1.00 0.00 N ATOM 480 CA GLY A 41 0.153 -5.033 2.014 1.00 0.00 C ATOM 481 C GLY A 41 0.460 -6.525 1.851 1.00 0.00 C ATOM 482 O GLY A 41 -0.246 -7.372 2.361 1.00 0.00 O ATOM 0 H GLY A 41 1.839 -3.972 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.437 -4.698 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.918 -4.856 1.912 1.00 0.00 H new ATOM 486 N ASP A 42 1.526 -6.849 1.166 1.00 0.00 N ATOM 487 CA ASP A 42 1.907 -8.273 0.989 1.00 0.00 C ATOM 488 C ASP A 42 3.103 -8.529 1.902 1.00 0.00 C ATOM 489 O ASP A 42 2.965 -8.612 3.107 1.00 0.00 O ATOM 490 CB ASP A 42 2.272 -8.546 -0.483 1.00 0.00 C ATOM 491 CG ASP A 42 2.964 -7.324 -1.120 1.00 0.00 C ATOM 492 OD1 ASP A 42 3.745 -6.673 -0.440 1.00 0.00 O ATOM 493 OD2 ASP A 42 2.713 -7.072 -2.285 1.00 0.00 O ATOM 0 H ASP A 42 2.151 -6.178 0.719 1.00 0.00 H new ATOM 0 HA ASP A 42 1.082 -8.937 1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.930 -9.413 -0.543 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.371 -8.791 -1.045 1.00 0.00 H new ATOM 498 N GLY A 43 4.278 -8.594 1.357 1.00 0.00 N ATOM 499 CA GLY A 43 5.473 -8.768 2.208 1.00 0.00 C ATOM 500 C GLY A 43 5.889 -7.385 2.720 1.00 0.00 C ATOM 501 O GLY A 43 6.584 -7.259 3.707 1.00 0.00 O ATOM 0 H GLY A 43 4.461 -8.534 0.355 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.254 -9.434 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.283 -9.225 1.640 1.00 0.00 H new ATOM 505 N SER A 44 5.454 -6.339 2.051 1.00 0.00 N ATOM 506 CA SER A 44 5.807 -4.961 2.497 1.00 0.00 C ATOM 507 C SER A 44 4.559 -4.070 2.431 1.00 0.00 C ATOM 508 O SER A 44 3.856 -4.032 1.439 1.00 0.00 O ATOM 509 CB SER A 44 6.899 -4.393 1.587 1.00 0.00 C ATOM 510 OG SER A 44 6.306 -3.868 0.408 1.00 0.00 O ATOM 0 H SER A 44 4.870 -6.386 1.216 1.00 0.00 H new ATOM 0 HA SER A 44 6.175 -4.991 3.522 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.452 -3.611 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.616 -5.173 1.330 1.00 0.00 H new ATOM 0 HG SER A 44 5.335 -3.995 0.446 1.00 0.00 H new ATOM 516 N ALA A 45 4.270 -3.362 3.488 1.00 0.00 N ATOM 517 CA ALA A 45 3.068 -2.482 3.491 1.00 0.00 C ATOM 518 C ALA A 45 3.388 -1.163 2.789 1.00 0.00 C ATOM 519 O ALA A 45 3.136 -0.995 1.609 1.00 0.00 O ATOM 520 CB ALA A 45 2.638 -2.214 4.934 1.00 0.00 C ATOM 0 H ALA A 45 4.815 -3.355 4.350 1.00 0.00 H new ATOM 0 HA ALA A 45 2.256 -2.977 2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.759 -1.570 4.938 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.399 -3.158 5.424 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.450 -1.723 5.470 1.00 0.00 H new ATOM 526 N GLU A 46 3.937 -0.232 3.525 1.00 0.00 N ATOM 527 CA GLU A 46 4.289 1.109 2.960 1.00 0.00 C ATOM 528 C GLU A 46 5.215 0.950 1.753 1.00 0.00 C ATOM 529 O GLU A 46 5.949 -0.014 1.642 1.00 0.00 O ATOM 530 CB GLU A 46 4.999 1.938 4.035 1.00 0.00 C ATOM 531 CG GLU A 46 6.319 1.262 4.416 1.00 0.00 C ATOM 532 CD GLU A 46 6.255 0.799 5.872 1.00 0.00 C ATOM 533 OE1 GLU A 46 5.343 0.057 6.198 1.00 0.00 O ATOM 534 OE2 GLU A 46 7.122 1.192 6.636 1.00 0.00 O ATOM 0 H GLU A 46 4.161 -0.345 4.514 1.00 0.00 H new ATOM 0 HA GLU A 46 3.375 1.611 2.642 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.188 2.946 3.665 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.362 2.035 4.914 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.506 0.411 3.761 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.148 1.957 4.281 1.00 0.00 H new ATOM 541 N VAL A 47 5.175 1.881 0.835 1.00 0.00 N ATOM 542 CA VAL A 47 6.037 1.771 -0.375 1.00 0.00 C ATOM 543 C VAL A 47 6.602 3.134 -0.772 1.00 0.00 C ATOM 544 O VAL A 47 5.869 4.055 -1.067 1.00 0.00 O ATOM 545 CB VAL A 47 5.194 1.260 -1.532 1.00 0.00 C ATOM 546 CG1 VAL A 47 6.090 0.985 -2.736 1.00 0.00 C ATOM 547 CG2 VAL A 47 4.485 -0.023 -1.121 1.00 0.00 C ATOM 0 H VAL A 47 4.583 2.711 0.873 1.00 0.00 H new ATOM 0 HA VAL A 47 6.860 1.092 -0.150 1.00 0.00 H new ATOM 0 HB VAL A 47 4.452 2.013 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.484 0.619 -3.565 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.593 1.905 -3.033 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.835 0.234 -2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.881 -0.387 -1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.225 -0.777 -0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.841 0.176 -0.264 1.00 0.00 H new ATOM 557 N ASP A 48 7.899 3.252 -0.826 1.00 0.00 N ATOM 558 CA ASP A 48 8.520 4.538 -1.249 1.00 0.00 C ATOM 559 C ASP A 48 9.034 4.367 -2.681 1.00 0.00 C ATOM 560 O ASP A 48 9.997 3.668 -2.921 1.00 0.00 O ATOM 561 CB ASP A 48 9.684 4.874 -0.317 1.00 0.00 C ATOM 562 CG ASP A 48 9.152 5.098 1.099 1.00 0.00 C ATOM 563 OD1 ASP A 48 8.313 5.969 1.264 1.00 0.00 O ATOM 564 OD2 ASP A 48 9.589 4.393 1.994 1.00 0.00 O ATOM 0 H ASP A 48 8.559 2.509 -0.594 1.00 0.00 H new ATOM 0 HA ASP A 48 7.791 5.347 -1.204 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.412 4.063 -0.320 1.00 0.00 H new ATOM 0 HB3 ASP A 48 10.200 5.767 -0.669 1.00 0.00 H new ATOM 569 N ALA A 49 8.385 4.973 -3.640 1.00 0.00 N ATOM 570 CA ALA A 49 8.831 4.806 -5.055 1.00 0.00 C ATOM 571 C ALA A 49 9.185 6.156 -5.684 1.00 0.00 C ATOM 572 O ALA A 49 8.935 7.207 -5.125 1.00 0.00 O ATOM 573 CB ALA A 49 7.704 4.165 -5.857 1.00 0.00 C ATOM 0 H ALA A 49 7.571 5.573 -3.507 1.00 0.00 H new ATOM 0 HA ALA A 49 9.719 4.175 -5.067 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.020 4.039 -6.892 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.462 3.192 -5.430 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.823 4.806 -5.822 1.00 0.00 H new ATOM 579 N ALA A 50 9.763 6.123 -6.858 1.00 0.00 N ATOM 580 CA ALA A 50 10.142 7.384 -7.554 1.00 0.00 C ATOM 581 C ALA A 50 9.083 7.730 -8.606 1.00 0.00 C ATOM 582 O ALA A 50 8.404 6.856 -9.141 1.00 0.00 O ATOM 583 CB ALA A 50 11.497 7.201 -8.241 1.00 0.00 C ATOM 0 H ALA A 50 9.989 5.268 -7.366 1.00 0.00 H new ATOM 0 HA ALA A 50 10.208 8.192 -6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.774 8.124 -8.750 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.253 6.957 -7.495 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.430 6.391 -8.968 1.00 0.00 H new ATOM 589 N GLY A 51 8.936 9.000 -8.903 1.00 0.00 N ATOM 590 CA GLY A 51 7.926 9.429 -9.909 1.00 0.00 C ATOM 591 C GLY A 51 6.609 8.719 -9.618 1.00 0.00 C ATOM 592 O GLY A 51 6.368 8.299 -8.508 1.00 0.00 O ATOM 0 H GLY A 51 9.477 9.758 -8.487 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.789 10.510 -9.869 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.270 9.189 -10.915 1.00 0.00 H new ATOM 596 N PRO A 52 5.801 8.594 -10.625 1.00 0.00 N ATOM 597 CA PRO A 52 4.515 7.906 -10.513 1.00 0.00 C ATOM 598 C PRO A 52 4.688 6.405 -10.799 1.00 0.00 C ATOM 599 O PRO A 52 3.874 5.820 -11.481 1.00 0.00 O ATOM 600 CB PRO A 52 3.683 8.546 -11.626 1.00 0.00 C ATOM 601 CG PRO A 52 4.696 9.108 -12.660 1.00 0.00 C ATOM 602 CD PRO A 52 6.068 9.160 -11.958 1.00 0.00 C ATOM 0 HA PRO A 52 4.067 7.993 -9.523 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.022 7.813 -12.088 1.00 0.00 H new ATOM 0 HB3 PRO A 52 3.050 9.340 -11.230 1.00 0.00 H new ATOM 0 HG2 PRO A 52 4.738 8.472 -13.544 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.396 10.101 -12.995 1.00 0.00 H new ATOM 0 HD2 PRO A 52 6.816 8.579 -12.497 1.00 0.00 H new ATOM 0 HD3 PRO A 52 6.445 10.181 -11.891 1.00 0.00 H new ATOM 610 N ALA A 53 5.738 5.759 -10.327 1.00 0.00 N ATOM 611 CA ALA A 53 5.869 4.305 -10.663 1.00 0.00 C ATOM 612 C ALA A 53 6.375 3.478 -9.478 1.00 0.00 C ATOM 613 O ALA A 53 7.006 3.979 -8.573 1.00 0.00 O ATOM 614 CB ALA A 53 6.832 4.145 -11.837 1.00 0.00 C ATOM 0 H ALA A 53 6.478 6.158 -9.749 1.00 0.00 H new ATOM 0 HA ALA A 53 4.877 3.935 -10.923 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.931 3.088 -12.085 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.446 4.686 -12.701 1.00 0.00 H new ATOM 0 HB3 ALA A 53 7.808 4.546 -11.564 1.00 0.00 H new ATOM 620 N ALA A 54 6.097 2.195 -9.509 1.00 0.00 N ATOM 621 CA ALA A 54 6.539 1.267 -8.423 1.00 0.00 C ATOM 622 C ALA A 54 6.239 -0.166 -8.870 1.00 0.00 C ATOM 623 O ALA A 54 5.928 -0.408 -10.017 1.00 0.00 O ATOM 624 CB ALA A 54 5.768 1.566 -7.133 1.00 0.00 C ATOM 0 H ALA A 54 5.571 1.745 -10.258 1.00 0.00 H new ATOM 0 HA ALA A 54 7.605 1.396 -8.234 1.00 0.00 H new ATOM 0 HB1 ALA A 54 6.096 0.886 -6.347 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.958 2.594 -6.825 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.701 1.431 -7.308 1.00 0.00 H new ATOM 630 N SER A 55 6.318 -1.114 -7.980 1.00 0.00 N ATOM 631 CA SER A 55 6.019 -2.526 -8.364 1.00 0.00 C ATOM 632 C SER A 55 5.382 -3.244 -7.178 1.00 0.00 C ATOM 633 O SER A 55 5.242 -2.682 -6.118 1.00 0.00 O ATOM 634 CB SER A 55 7.300 -3.242 -8.771 1.00 0.00 C ATOM 635 OG SER A 55 8.382 -2.320 -8.763 1.00 0.00 O ATOM 0 H SER A 55 6.576 -0.975 -7.003 1.00 0.00 H new ATOM 0 HA SER A 55 5.331 -2.531 -9.210 1.00 0.00 H new ATOM 0 HB2 SER A 55 7.504 -4.064 -8.084 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.186 -3.677 -9.764 1.00 0.00 H new ATOM 0 HG SER A 55 9.207 -2.781 -9.023 1.00 0.00 H new ATOM 641 N HIS A 56 4.974 -4.474 -7.345 1.00 0.00 N ATOM 642 CA HIS A 56 4.331 -5.196 -6.214 1.00 0.00 C ATOM 643 C HIS A 56 4.910 -6.601 -6.082 1.00 0.00 C ATOM 644 O HIS A 56 5.029 -7.332 -7.044 1.00 0.00 O ATOM 645 CB HIS A 56 2.834 -5.293 -6.470 1.00 0.00 C ATOM 646 CG HIS A 56 2.144 -4.166 -5.765 1.00 0.00 C ATOM 647 ND1 HIS A 56 2.213 -2.856 -6.212 1.00 0.00 N ATOM 648 CD2 HIS A 56 1.366 -4.137 -4.642 1.00 0.00 C ATOM 649 CE1 HIS A 56 1.488 -2.104 -5.365 1.00 0.00 C ATOM 650 NE2 HIS A 56 0.948 -2.839 -4.392 1.00 0.00 N ATOM 0 H HIS A 56 5.058 -5.006 -8.211 1.00 0.00 H new ATOM 0 HA HIS A 56 4.520 -4.648 -5.291 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.631 -5.248 -7.540 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.452 -6.250 -6.114 1.00 0.00 H new ATOM 0 HD1 HIS A 56 2.720 -2.524 -7.032 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.114 -4.997 -4.039 1.00 0.00 H new ATOM 0 HE1 HIS A 56 1.359 -1.036 -5.461 1.00 0.00 H new ATOM 658 N ARG A 57 5.253 -6.983 -4.884 1.00 0.00 N ATOM 659 CA ARG A 57 5.816 -8.343 -4.657 1.00 0.00 C ATOM 660 C ARG A 57 4.763 -9.195 -3.949 1.00 0.00 C ATOM 661 O ARG A 57 4.700 -9.247 -2.739 1.00 0.00 O ATOM 662 CB ARG A 57 7.079 -8.245 -3.788 1.00 0.00 C ATOM 663 CG ARG A 57 6.812 -7.357 -2.567 1.00 0.00 C ATOM 664 CD ARG A 57 7.707 -6.112 -2.617 1.00 0.00 C ATOM 665 NE ARG A 57 7.585 -5.453 -3.952 1.00 0.00 N ATOM 666 CZ ARG A 57 8.642 -5.264 -4.700 1.00 0.00 C ATOM 667 NH1 ARG A 57 9.669 -6.069 -4.618 1.00 0.00 N ATOM 668 NH2 ARG A 57 8.667 -4.269 -5.545 1.00 0.00 N ATOM 0 H ARG A 57 5.167 -6.407 -4.046 1.00 0.00 H new ATOM 0 HA ARG A 57 6.082 -8.799 -5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.385 -9.240 -3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.901 -7.834 -4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.763 -7.060 -2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 57 7.004 -7.916 -1.651 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.420 -5.415 -1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.744 -6.391 -2.433 1.00 0.00 H new ATOM 0 HE ARG A 57 6.670 -5.148 -4.283 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.651 -6.853 -3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.488 -5.913 -5.206 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.865 -3.643 -5.620 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.489 -4.117 -6.130 1.00 0.00 H new ATOM 682 N TYR A 58 3.927 -9.858 -4.698 1.00 0.00 N ATOM 683 CA TYR A 58 2.872 -10.696 -4.064 1.00 0.00 C ATOM 684 C TYR A 58 3.393 -12.121 -3.907 1.00 0.00 C ATOM 685 O TYR A 58 3.877 -12.715 -4.846 1.00 0.00 O ATOM 686 CB TYR A 58 1.622 -10.658 -4.944 1.00 0.00 C ATOM 687 CG TYR A 58 0.969 -9.325 -4.759 1.00 0.00 C ATOM 688 CD1 TYR A 58 0.587 -8.928 -3.479 1.00 0.00 C ATOM 689 CD2 TYR A 58 0.746 -8.488 -5.854 1.00 0.00 C ATOM 690 CE1 TYR A 58 -0.025 -7.694 -3.287 1.00 0.00 C ATOM 691 CE2 TYR A 58 0.134 -7.248 -5.660 1.00 0.00 C ATOM 692 CZ TYR A 58 -0.253 -6.855 -4.372 1.00 0.00 C ATOM 693 OH TYR A 58 -0.871 -5.646 -4.169 1.00 0.00 O ATOM 0 H TYR A 58 3.928 -9.856 -5.718 1.00 0.00 H new ATOM 0 HA TYR A 58 2.616 -10.315 -3.075 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.887 -10.811 -5.990 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.937 -11.460 -4.668 1.00 0.00 H new ATOM 0 HD1 TYR A 58 0.766 -9.579 -2.636 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.045 -8.798 -6.845 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.323 -7.387 -2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -0.041 -6.593 -6.501 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.864 -5.432 -3.213 1.00 0.00 H new ATOM 703 N VAL A 59 3.330 -12.662 -2.717 1.00 0.00 N ATOM 704 CA VAL A 59 3.860 -14.041 -2.500 1.00 0.00 C ATOM 705 C VAL A 59 2.740 -15.023 -2.135 1.00 0.00 C ATOM 706 O VAL A 59 2.841 -16.203 -2.401 1.00 0.00 O ATOM 707 CB VAL A 59 4.896 -14.013 -1.374 1.00 0.00 C ATOM 708 CG1 VAL A 59 4.198 -13.805 -0.026 1.00 0.00 C ATOM 709 CG2 VAL A 59 5.656 -15.341 -1.357 1.00 0.00 C ATOM 0 H VAL A 59 2.937 -12.211 -1.891 1.00 0.00 H new ATOM 0 HA VAL A 59 4.318 -14.379 -3.429 1.00 0.00 H new ATOM 0 HB VAL A 59 5.592 -13.192 -1.544 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.942 -13.786 0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.656 -12.859 -0.039 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.498 -14.621 0.151 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.396 -15.327 -0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 59 4.955 -16.159 -1.189 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.159 -15.485 -2.313 1.00 0.00 H new ATOM 719 N LEU A 60 1.680 -14.570 -1.520 1.00 0.00 N ATOM 720 CA LEU A 60 0.592 -15.519 -1.148 1.00 0.00 C ATOM 721 C LEU A 60 -0.523 -15.449 -2.192 1.00 0.00 C ATOM 722 O LEU A 60 -0.791 -14.402 -2.740 1.00 0.00 O ATOM 723 CB LEU A 60 0.038 -15.136 0.226 1.00 0.00 C ATOM 724 CG LEU A 60 -0.045 -16.377 1.113 1.00 0.00 C ATOM 725 CD1 LEU A 60 0.788 -16.157 2.377 1.00 0.00 C ATOM 726 CD2 LEU A 60 -1.505 -16.622 1.502 1.00 0.00 C ATOM 0 H LEU A 60 1.522 -13.596 -1.262 1.00 0.00 H new ATOM 0 HA LEU A 60 0.986 -16.535 -1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.679 -14.387 0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.950 -14.688 0.118 1.00 0.00 H new ATOM 0 HG LEU A 60 0.340 -17.241 0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 60 0.729 -17.042 3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.827 -15.977 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.402 -15.295 2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.569 -17.507 2.135 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.886 -15.758 2.046 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.100 -16.776 0.602 1.00 0.00 H new ATOM 738 N PRO A 61 -1.142 -16.573 -2.434 1.00 0.00 N ATOM 739 CA PRO A 61 -2.242 -16.673 -3.404 1.00 0.00 C ATOM 740 C PRO A 61 -3.527 -16.111 -2.791 1.00 0.00 C ATOM 741 O PRO A 61 -4.010 -16.593 -1.786 1.00 0.00 O ATOM 742 CB PRO A 61 -2.362 -18.176 -3.661 1.00 0.00 C ATOM 743 CG PRO A 61 -1.733 -18.877 -2.433 1.00 0.00 C ATOM 744 CD PRO A 61 -0.806 -17.844 -1.764 1.00 0.00 C ATOM 0 HA PRO A 61 -2.068 -16.110 -4.321 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -3.405 -18.468 -3.783 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -1.843 -18.457 -4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -2.505 -19.211 -1.740 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -1.173 -19.761 -2.736 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.982 -17.787 -0.690 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.244 -18.102 -1.902 1.00 0.00 H new ATOM 752 N GLY A 62 -4.080 -15.090 -3.385 1.00 0.00 N ATOM 753 CA GLY A 62 -5.327 -14.491 -2.834 1.00 0.00 C ATOM 754 C GLY A 62 -5.509 -13.084 -3.402 1.00 0.00 C ATOM 755 O GLY A 62 -4.916 -12.729 -4.398 1.00 0.00 O ATOM 0 H GLY A 62 -3.721 -14.644 -4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.186 -15.112 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.275 -14.452 -1.746 1.00 0.00 H new ATOM 759 N ARG A 63 -6.327 -12.281 -2.780 1.00 0.00 N ATOM 760 CA ARG A 63 -6.545 -10.900 -3.295 1.00 0.00 C ATOM 761 C ARG A 63 -5.855 -9.883 -2.383 1.00 0.00 C ATOM 762 O ARG A 63 -6.023 -9.896 -1.181 1.00 0.00 O ATOM 763 CB ARG A 63 -8.044 -10.602 -3.336 1.00 0.00 C ATOM 764 CG ARG A 63 -8.294 -9.372 -4.211 1.00 0.00 C ATOM 765 CD ARG A 63 -8.582 -8.162 -3.320 1.00 0.00 C ATOM 766 NE ARG A 63 -10.056 -7.975 -3.202 1.00 0.00 N ATOM 767 CZ ARG A 63 -10.647 -7.016 -3.860 1.00 0.00 C ATOM 768 NH1 ARG A 63 -10.465 -6.896 -5.147 1.00 0.00 N ATOM 769 NH2 ARG A 63 -11.421 -6.176 -3.229 1.00 0.00 N ATOM 0 H ARG A 63 -6.853 -12.520 -1.939 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.125 -10.826 -4.298 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -8.586 -11.460 -3.733 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -8.419 -10.427 -2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -7.425 -9.176 -4.839 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -9.136 -9.553 -4.880 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.143 -8.310 -2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -8.123 -7.268 -3.742 1.00 0.00 H new ATOM 0 HE ARG A 63 -10.603 -8.597 -2.607 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.860 -7.553 -5.640 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -10.928 -6.146 -5.660 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -11.563 -6.270 -2.223 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -11.884 -5.425 -3.741 1.00 0.00 H new ATOM 783 N TYR A 64 -5.088 -8.995 -2.954 1.00 0.00 N ATOM 784 CA TYR A 64 -4.392 -7.962 -2.136 1.00 0.00 C ATOM 785 C TYR A 64 -4.975 -6.587 -2.466 1.00 0.00 C ATOM 786 O TYR A 64 -5.579 -6.395 -3.505 1.00 0.00 O ATOM 787 CB TYR A 64 -2.907 -7.935 -2.487 1.00 0.00 C ATOM 788 CG TYR A 64 -2.201 -9.176 -1.995 1.00 0.00 C ATOM 789 CD1 TYR A 64 -2.267 -10.360 -2.737 1.00 0.00 C ATOM 790 CD2 TYR A 64 -1.441 -9.128 -0.818 1.00 0.00 C ATOM 791 CE1 TYR A 64 -1.580 -11.498 -2.299 1.00 0.00 C ATOM 792 CE2 TYR A 64 -0.747 -10.263 -0.387 1.00 0.00 C ATOM 793 CZ TYR A 64 -0.817 -11.448 -1.126 1.00 0.00 C ATOM 794 OH TYR A 64 -0.121 -12.561 -0.704 1.00 0.00 O ATOM 0 H TYR A 64 -4.913 -8.941 -3.957 1.00 0.00 H new ATOM 0 HA TYR A 64 -4.524 -8.199 -1.080 1.00 0.00 H new ATOM 0 HB2 TYR A 64 -2.789 -7.852 -3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 64 -2.444 -7.052 -2.046 1.00 0.00 H new ATOM 0 HD1 TYR A 64 -2.848 -10.396 -3.647 1.00 0.00 H new ATOM 0 HD2 TYR A 64 -1.391 -8.214 -0.244 1.00 0.00 H new ATOM 0 HE1 TYR A 64 -1.638 -12.415 -2.866 1.00 0.00 H new ATOM 0 HE2 TYR A 64 -0.157 -10.224 0.517 1.00 0.00 H new ATOM 0 HH TYR A 64 0.536 -12.298 -0.025 1.00 0.00 H new ATOM 804 N HIS A 65 -4.774 -5.623 -1.605 1.00 0.00 N ATOM 805 CA HIS A 65 -5.291 -4.251 -1.878 1.00 0.00 C ATOM 806 C HIS A 65 -4.108 -3.293 -2.035 1.00 0.00 C ATOM 807 O HIS A 65 -3.284 -3.159 -1.152 1.00 0.00 O ATOM 808 CB HIS A 65 -6.176 -3.784 -0.720 1.00 0.00 C ATOM 809 CG HIS A 65 -6.625 -2.371 -0.976 1.00 0.00 C ATOM 810 ND1 HIS A 65 -7.331 -2.013 -2.114 1.00 0.00 N ATOM 811 CD2 HIS A 65 -6.469 -1.212 -0.254 1.00 0.00 C ATOM 812 CE1 HIS A 65 -7.571 -0.691 -2.044 1.00 0.00 C ATOM 813 NE2 HIS A 65 -7.067 -0.153 -0.931 1.00 0.00 N ATOM 0 H HIS A 65 -4.273 -5.728 -0.723 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.883 -4.263 -2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -7.041 -4.440 -0.620 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -5.625 -3.838 0.219 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.959 -1.135 0.695 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -8.107 -0.132 -2.797 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.111 0.824 -0.640 1.00 0.00 H new ATOM 821 N VAL A 66 -4.015 -2.634 -3.156 1.00 0.00 N ATOM 822 CA VAL A 66 -2.885 -1.690 -3.386 1.00 0.00 C ATOM 823 C VAL A 66 -3.364 -0.252 -3.204 1.00 0.00 C ATOM 824 O VAL A 66 -4.512 0.058 -3.431 1.00 0.00 O ATOM 825 CB VAL A 66 -2.372 -1.856 -4.815 1.00 0.00 C ATOM 826 CG1 VAL A 66 -1.216 -0.884 -5.062 1.00 0.00 C ATOM 827 CG2 VAL A 66 -1.885 -3.283 -5.020 1.00 0.00 C ATOM 0 H VAL A 66 -4.677 -2.709 -3.928 1.00 0.00 H new ATOM 0 HA VAL A 66 -2.091 -1.906 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 66 -3.181 -1.644 -5.514 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -0.851 -1.004 -6.082 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -1.564 0.139 -4.919 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -0.408 -1.094 -4.361 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -1.519 -3.400 -6.040 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.078 -3.496 -4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -2.708 -3.977 -4.848 1.00 0.00 H new ATOM 837 N THR A 67 -2.481 0.629 -2.816 1.00 0.00 N ATOM 838 CA THR A 67 -2.861 2.060 -2.639 1.00 0.00 C ATOM 839 C THR A 67 -1.633 2.922 -2.940 1.00 0.00 C ATOM 840 O THR A 67 -0.517 2.448 -2.883 1.00 0.00 O ATOM 841 CB THR A 67 -3.322 2.313 -1.199 1.00 0.00 C ATOM 842 OG1 THR A 67 -2.290 2.976 -0.484 1.00 0.00 O ATOM 843 CG2 THR A 67 -3.647 0.985 -0.513 1.00 0.00 C ATOM 0 H THR A 67 -1.504 0.416 -2.612 1.00 0.00 H new ATOM 0 HA THR A 67 -3.679 2.310 -3.314 1.00 0.00 H new ATOM 0 HB THR A 67 -4.217 2.935 -1.213 1.00 0.00 H new ATOM 0 HG1 THR A 67 -2.583 3.140 0.437 1.00 0.00 H new ATOM 0 HG21 THR A 67 -3.974 1.174 0.510 1.00 0.00 H new ATOM 0 HG22 THR A 67 -4.442 0.478 -1.060 1.00 0.00 H new ATOM 0 HG23 THR A 67 -2.757 0.355 -0.499 1.00 0.00 H new ATOM 851 N ALA A 68 -1.815 4.177 -3.265 1.00 0.00 N ATOM 852 CA ALA A 68 -0.623 5.031 -3.565 1.00 0.00 C ATOM 853 C ALA A 68 -0.886 6.492 -3.188 1.00 0.00 C ATOM 854 O ALA A 68 -2.009 6.944 -3.123 1.00 0.00 O ATOM 855 CB ALA A 68 -0.289 4.959 -5.058 1.00 0.00 C ATOM 0 H ALA A 68 -2.720 4.642 -3.335 1.00 0.00 H new ATOM 0 HA ALA A 68 0.214 4.656 -2.976 1.00 0.00 H new ATOM 0 HB1 ALA A 68 0.580 5.583 -5.267 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -0.069 3.927 -5.332 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.140 5.315 -5.639 1.00 0.00 H new ATOM 861 N VAL A 69 0.165 7.231 -2.951 1.00 0.00 N ATOM 862 CA VAL A 69 0.034 8.668 -2.593 1.00 0.00 C ATOM 863 C VAL A 69 1.245 9.401 -3.167 1.00 0.00 C ATOM 864 O VAL A 69 2.338 9.296 -2.650 1.00 0.00 O ATOM 865 CB VAL A 69 0.031 8.833 -1.072 1.00 0.00 C ATOM 866 CG1 VAL A 69 -1.202 9.631 -0.646 1.00 0.00 C ATOM 867 CG2 VAL A 69 0.010 7.460 -0.395 1.00 0.00 C ATOM 0 H VAL A 69 1.125 6.890 -2.992 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.897 9.069 -2.993 1.00 0.00 H new ATOM 0 HB VAL A 69 0.933 9.365 -0.771 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -1.203 9.748 0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -1.180 10.614 -1.117 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -2.103 9.101 -0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 69 0.008 7.588 0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -0.886 6.919 -0.698 1.00 0.00 H new ATOM 0 HG23 VAL A 69 0.893 6.894 -0.692 1.00 0.00 H new ATOM 877 N LEU A 70 1.080 10.132 -4.232 1.00 0.00 N ATOM 878 CA LEU A 70 2.259 10.836 -4.810 1.00 0.00 C ATOM 879 C LEU A 70 2.406 12.206 -4.164 1.00 0.00 C ATOM 880 O LEU A 70 1.440 12.820 -3.769 1.00 0.00 O ATOM 881 CB LEU A 70 2.111 11.041 -6.323 1.00 0.00 C ATOM 882 CG LEU A 70 0.987 10.196 -6.919 1.00 0.00 C ATOM 883 CD1 LEU A 70 0.927 10.498 -8.409 1.00 0.00 C ATOM 884 CD2 LEU A 70 1.259 8.704 -6.730 1.00 0.00 C ATOM 0 H LEU A 70 0.196 10.272 -4.721 1.00 0.00 H new ATOM 0 HA LEU A 70 3.134 10.215 -4.618 1.00 0.00 H new ATOM 0 HB2 LEU A 70 1.917 12.094 -6.527 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.051 10.789 -6.814 1.00 0.00 H new ATOM 0 HG LEU A 70 0.049 10.437 -6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.132 9.910 -8.868 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.725 11.559 -8.557 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.881 10.242 -8.871 1.00 0.00 H new ATOM 0 HD21 LEU A 70 0.442 8.127 -7.164 1.00 0.00 H new ATOM 0 HD22 LEU A 70 2.193 8.439 -7.225 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.336 8.480 -5.666 1.00 0.00 H new ATOM 896 N ALA A 71 3.609 12.700 -4.073 1.00 0.00 N ATOM 897 CA ALA A 71 3.806 14.044 -3.475 1.00 0.00 C ATOM 898 C ALA A 71 4.637 14.898 -4.420 1.00 0.00 C ATOM 899 O ALA A 71 5.781 14.607 -4.706 1.00 0.00 O ATOM 900 CB ALA A 71 4.527 13.941 -2.138 1.00 0.00 C ATOM 0 H ALA A 71 4.459 12.232 -4.386 1.00 0.00 H new ATOM 0 HA ALA A 71 2.828 14.498 -3.314 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.660 14.938 -1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 71 3.936 13.335 -1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.502 13.476 -2.285 1.00 0.00 H new ATOM 906 N LEU A 72 4.062 15.953 -4.897 1.00 0.00 N ATOM 907 CA LEU A 72 4.789 16.859 -5.824 1.00 0.00 C ATOM 908 C LEU A 72 5.186 18.130 -5.077 1.00 0.00 C ATOM 909 O LEU A 72 5.974 18.925 -5.550 1.00 0.00 O ATOM 910 CB LEU A 72 3.860 17.227 -6.976 1.00 0.00 C ATOM 911 CG LEU A 72 3.539 15.978 -7.803 1.00 0.00 C ATOM 912 CD1 LEU A 72 2.254 15.332 -7.284 1.00 0.00 C ATOM 913 CD2 LEU A 72 3.345 16.379 -9.266 1.00 0.00 C ATOM 0 H LEU A 72 3.105 16.235 -4.684 1.00 0.00 H new ATOM 0 HA LEU A 72 5.682 16.364 -6.205 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.940 17.664 -6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.330 17.982 -7.607 1.00 0.00 H new ATOM 0 HG LEU A 72 4.361 15.267 -7.719 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.029 14.444 -7.875 1.00 0.00 H new ATOM 0 HD12 LEU A 72 2.385 15.049 -6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.431 16.041 -7.367 1.00 0.00 H new ATOM 0 HD21 LEU A 72 3.116 15.493 -9.859 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.522 17.089 -9.342 1.00 0.00 H new ATOM 0 HD23 LEU A 72 4.258 16.841 -9.641 1.00 0.00 H new ATOM 925 N GLY A 73 4.628 18.330 -3.920 1.00 0.00 N ATOM 926 CA GLY A 73 4.941 19.552 -3.127 1.00 0.00 C ATOM 927 C GLY A 73 3.646 20.334 -2.928 1.00 0.00 C ATOM 928 O GLY A 73 3.235 20.611 -1.819 1.00 0.00 O ATOM 0 H GLY A 73 3.961 17.694 -3.483 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.373 19.280 -2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.679 20.164 -3.646 1.00 0.00 H new ATOM 932 N ALA A 74 2.991 20.674 -4.004 1.00 0.00 N ATOM 933 CA ALA A 74 1.708 21.422 -3.901 1.00 0.00 C ATOM 934 C ALA A 74 0.557 20.552 -4.423 1.00 0.00 C ATOM 935 O ALA A 74 -0.599 20.912 -4.318 1.00 0.00 O ATOM 936 CB ALA A 74 1.793 22.697 -4.737 1.00 0.00 C ATOM 0 H ALA A 74 3.292 20.464 -4.956 1.00 0.00 H new ATOM 0 HA ALA A 74 1.525 21.678 -2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 74 0.854 23.245 -4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 74 2.607 23.321 -4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.979 22.437 -5.779 1.00 0.00 H new ATOM 942 N GLY A 75 0.861 19.414 -4.989 1.00 0.00 N ATOM 943 CA GLY A 75 -0.215 18.528 -5.519 1.00 0.00 C ATOM 944 C GLY A 75 0.089 17.074 -5.149 1.00 0.00 C ATOM 945 O GLY A 75 1.206 16.726 -4.822 1.00 0.00 O ATOM 0 H GLY A 75 1.810 19.060 -5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -1.180 18.825 -5.108 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.285 18.631 -6.602 1.00 0.00 H new ATOM 949 N SER A 76 -0.902 16.226 -5.193 1.00 0.00 N ATOM 950 CA SER A 76 -0.683 14.794 -4.840 1.00 0.00 C ATOM 951 C SER A 76 -1.679 13.923 -5.608 1.00 0.00 C ATOM 952 O SER A 76 -2.603 14.417 -6.224 1.00 0.00 O ATOM 953 CB SER A 76 -0.903 14.614 -3.339 1.00 0.00 C ATOM 954 OG SER A 76 -2.272 14.321 -3.098 1.00 0.00 O ATOM 0 H SER A 76 -1.857 16.464 -5.459 1.00 0.00 H new ATOM 0 HA SER A 76 0.333 14.499 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 76 -0.274 13.807 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 76 -0.614 15.520 -2.806 1.00 0.00 H new ATOM 0 HG SER A 76 -2.417 14.203 -2.136 1.00 0.00 H new ATOM 960 N ALA A 77 -1.502 12.632 -5.573 1.00 0.00 N ATOM 961 CA ALA A 77 -2.444 11.732 -6.296 1.00 0.00 C ATOM 962 C ALA A 77 -2.637 10.448 -5.484 1.00 0.00 C ATOM 963 O ALA A 77 -1.687 9.793 -5.107 1.00 0.00 O ATOM 964 CB ALA A 77 -1.866 11.393 -7.668 1.00 0.00 C ATOM 0 H ALA A 77 -0.746 12.161 -5.075 1.00 0.00 H new ATOM 0 HA ALA A 77 -3.406 12.228 -6.423 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -2.553 10.735 -8.200 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -1.726 12.310 -8.241 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -0.906 10.892 -7.545 1.00 0.00 H new ATOM 970 N LEU A 78 -3.859 10.092 -5.200 1.00 0.00 N ATOM 971 CA LEU A 78 -4.107 8.861 -4.397 1.00 0.00 C ATOM 972 C LEU A 78 -4.379 7.669 -5.310 1.00 0.00 C ATOM 973 O LEU A 78 -4.865 7.813 -6.413 1.00 0.00 O ATOM 974 CB LEU A 78 -5.316 9.084 -3.491 1.00 0.00 C ATOM 975 CG LEU A 78 -4.976 8.629 -2.072 1.00 0.00 C ATOM 976 CD1 LEU A 78 -4.724 9.852 -1.190 1.00 0.00 C ATOM 977 CD2 LEU A 78 -6.146 7.827 -1.504 1.00 0.00 C ATOM 0 H LEU A 78 -4.696 10.599 -5.488 1.00 0.00 H new ATOM 0 HA LEU A 78 -3.221 8.651 -3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.595 10.138 -3.490 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -6.174 8.528 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 78 -4.081 8.007 -2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -4.482 9.527 -0.178 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -3.892 10.428 -1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -5.619 10.474 -1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -5.906 7.501 -0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -7.039 8.452 -1.482 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -6.329 6.955 -2.132 1.00 0.00 H new ATOM 989 N LEU A 79 -4.065 6.489 -4.846 1.00 0.00 N ATOM 990 CA LEU A 79 -4.299 5.275 -5.668 1.00 0.00 C ATOM 991 C LEU A 79 -4.917 4.185 -4.800 1.00 0.00 C ATOM 992 O LEU A 79 -4.797 4.201 -3.591 1.00 0.00 O ATOM 993 CB LEU A 79 -2.962 4.778 -6.215 1.00 0.00 C ATOM 994 CG LEU A 79 -3.060 4.472 -7.706 1.00 0.00 C ATOM 995 CD1 LEU A 79 -3.208 2.965 -7.902 1.00 0.00 C ATOM 996 CD2 LEU A 79 -4.253 5.208 -8.317 1.00 0.00 C ATOM 0 H LEU A 79 -3.655 6.317 -3.928 1.00 0.00 H new ATOM 0 HA LEU A 79 -4.973 5.514 -6.490 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -2.193 5.531 -6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.655 3.882 -5.676 1.00 0.00 H new ATOM 0 HG LEU A 79 -2.154 4.812 -8.207 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.278 2.742 -8.967 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.341 2.456 -7.481 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.111 2.620 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -4.313 4.982 -9.382 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.171 4.885 -7.825 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -4.127 6.282 -8.180 1.00 0.00 H new ATOM 1008 N GLY A 80 -5.571 3.240 -5.416 1.00 0.00 N ATOM 1009 CA GLY A 80 -6.209 2.136 -4.644 1.00 0.00 C ATOM 1010 C GLY A 80 -6.622 1.006 -5.597 1.00 0.00 C ATOM 1011 O GLY A 80 -7.733 0.977 -6.088 1.00 0.00 O ATOM 0 H GLY A 80 -5.692 3.184 -6.427 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.515 1.756 -3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -7.082 2.511 -4.110 1.00 0.00 H new ATOM 1015 N THR A 81 -5.743 0.071 -5.859 1.00 0.00 N ATOM 1016 CA THR A 81 -6.095 -1.052 -6.784 1.00 0.00 C ATOM 1017 C THR A 81 -6.204 -2.366 -5.996 1.00 0.00 C ATOM 1018 O THR A 81 -6.149 -2.378 -4.784 1.00 0.00 O ATOM 1019 CB THR A 81 -5.013 -1.198 -7.869 1.00 0.00 C ATOM 1020 OG1 THR A 81 -4.205 -2.330 -7.587 1.00 0.00 O ATOM 1021 CG2 THR A 81 -4.129 0.048 -7.912 1.00 0.00 C ATOM 0 H THR A 81 -4.799 0.036 -5.474 1.00 0.00 H new ATOM 0 HA THR A 81 -7.053 -0.831 -7.255 1.00 0.00 H new ATOM 0 HB THR A 81 -5.504 -1.322 -8.834 1.00 0.00 H new ATOM 0 HG1 THR A 81 -4.002 -2.803 -8.421 1.00 0.00 H new ATOM 0 HG21 THR A 81 -3.369 -0.071 -8.684 1.00 0.00 H new ATOM 0 HG22 THR A 81 -4.741 0.921 -8.137 1.00 0.00 H new ATOM 0 HG23 THR A 81 -3.645 0.184 -6.945 1.00 0.00 H new ATOM 1029 N ASP A 82 -6.346 -3.469 -6.686 1.00 0.00 N ATOM 1030 CA ASP A 82 -6.444 -4.796 -6.012 1.00 0.00 C ATOM 1031 C ASP A 82 -5.851 -5.846 -6.952 1.00 0.00 C ATOM 1032 O ASP A 82 -5.911 -5.698 -8.156 1.00 0.00 O ATOM 1033 CB ASP A 82 -7.910 -5.141 -5.739 1.00 0.00 C ATOM 1034 CG ASP A 82 -8.402 -4.375 -4.511 1.00 0.00 C ATOM 1035 OD1 ASP A 82 -8.138 -4.828 -3.410 1.00 0.00 O ATOM 1036 OD2 ASP A 82 -9.037 -3.350 -4.693 1.00 0.00 O ATOM 0 H ASP A 82 -6.399 -3.505 -7.704 1.00 0.00 H new ATOM 0 HA ASP A 82 -5.906 -4.772 -5.064 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.520 -4.887 -6.606 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -8.017 -6.214 -5.577 1.00 0.00 H new ATOM 1041 N VAL A 83 -5.276 -6.900 -6.436 1.00 0.00 N ATOM 1042 CA VAL A 83 -4.691 -7.920 -7.347 1.00 0.00 C ATOM 1043 C VAL A 83 -5.138 -9.320 -6.923 1.00 0.00 C ATOM 1044 O VAL A 83 -5.167 -9.648 -5.756 1.00 0.00 O ATOM 1045 CB VAL A 83 -3.159 -7.842 -7.316 1.00 0.00 C ATOM 1046 CG1 VAL A 83 -2.676 -6.921 -6.193 1.00 0.00 C ATOM 1047 CG2 VAL A 83 -2.596 -9.235 -7.065 1.00 0.00 C ATOM 0 H VAL A 83 -5.188 -7.095 -5.439 1.00 0.00 H new ATOM 0 HA VAL A 83 -5.040 -7.721 -8.360 1.00 0.00 H new ATOM 0 HB VAL A 83 -2.818 -7.446 -8.272 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -1.587 -6.885 -6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -3.072 -5.918 -6.349 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -3.024 -7.303 -5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.507 -9.189 -7.041 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -2.964 -9.609 -6.110 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -2.913 -9.905 -7.864 1.00 0.00 H new ATOM 1057 N GLN A 84 -5.474 -10.150 -7.874 1.00 0.00 N ATOM 1058 CA GLN A 84 -5.908 -11.536 -7.547 1.00 0.00 C ATOM 1059 C GLN A 84 -4.745 -12.495 -7.807 1.00 0.00 C ATOM 1060 O GLN A 84 -4.650 -13.102 -8.853 1.00 0.00 O ATOM 1061 CB GLN A 84 -7.094 -11.919 -8.435 1.00 0.00 C ATOM 1062 CG GLN A 84 -8.276 -12.342 -7.560 1.00 0.00 C ATOM 1063 CD GLN A 84 -9.542 -11.617 -8.023 1.00 0.00 C ATOM 1064 OE1 GLN A 84 -9.475 -10.512 -8.525 1.00 0.00 O ATOM 1065 NE2 GLN A 84 -10.701 -12.197 -7.875 1.00 0.00 N ATOM 0 H GLN A 84 -5.466 -9.924 -8.869 1.00 0.00 H new ATOM 0 HA GLN A 84 -6.207 -11.594 -6.500 1.00 0.00 H new ATOM 0 HB2 GLN A 84 -7.378 -11.075 -9.064 1.00 0.00 H new ATOM 0 HB3 GLN A 84 -6.813 -12.734 -9.103 1.00 0.00 H new ATOM 0 HG2 GLN A 84 -8.419 -13.421 -7.621 1.00 0.00 H new ATOM 0 HG3 GLN A 84 -8.071 -12.107 -6.516 1.00 0.00 H new ATOM 0 HE21 GLN A 84 -10.757 -13.124 -7.454 1.00 0.00 H new ATOM 0 HE22 GLN A 84 -11.551 -11.723 -8.181 1.00 0.00 H new ATOM 1074 N VAL A 85 -3.851 -12.627 -6.867 1.00 0.00 N ATOM 1075 CA VAL A 85 -2.689 -13.537 -7.069 1.00 0.00 C ATOM 1076 C VAL A 85 -3.156 -14.992 -6.991 1.00 0.00 C ATOM 1077 O VAL A 85 -3.906 -15.368 -6.114 1.00 0.00 O ATOM 1078 CB VAL A 85 -1.639 -13.262 -5.991 1.00 0.00 C ATOM 1079 CG1 VAL A 85 -0.550 -14.340 -6.031 1.00 0.00 C ATOM 1080 CG2 VAL A 85 -1.009 -11.894 -6.254 1.00 0.00 C ATOM 0 H VAL A 85 -3.875 -12.145 -5.969 1.00 0.00 H new ATOM 0 HA VAL A 85 -2.250 -13.360 -8.051 1.00 0.00 H new ATOM 0 HB VAL A 85 -2.113 -13.275 -5.010 1.00 0.00 H new ATOM 0 HG11 VAL A 85 0.193 -14.136 -5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -0.999 -15.317 -5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -0.069 -14.335 -7.009 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -0.258 -11.686 -5.491 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -0.538 -11.893 -7.237 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -1.781 -11.125 -6.221 1.00 0.00 H new ATOM 1090 N GLU A 86 -2.720 -15.811 -7.911 1.00 0.00 N ATOM 1091 CA GLU A 86 -3.143 -17.241 -7.900 1.00 0.00 C ATOM 1092 C GLU A 86 -1.949 -18.128 -7.539 1.00 0.00 C ATOM 1093 O GLU A 86 -0.860 -17.652 -7.304 1.00 0.00 O ATOM 1094 CB GLU A 86 -3.659 -17.637 -9.286 1.00 0.00 C ATOM 1095 CG GLU A 86 -4.381 -16.452 -9.934 1.00 0.00 C ATOM 1096 CD GLU A 86 -3.451 -15.778 -10.946 1.00 0.00 C ATOM 1097 OE1 GLU A 86 -2.930 -16.478 -11.799 1.00 0.00 O ATOM 1098 OE2 GLU A 86 -3.273 -14.575 -10.852 1.00 0.00 O ATOM 0 H GLU A 86 -2.089 -15.551 -8.669 1.00 0.00 H new ATOM 0 HA GLU A 86 -3.935 -17.373 -7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -2.828 -17.955 -9.915 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -4.338 -18.485 -9.202 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -5.289 -16.793 -10.430 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -4.685 -15.736 -9.170 1.00 0.00 H new ATOM 1105 N ALA A 87 -2.146 -19.419 -7.503 1.00 0.00 N ATOM 1106 CA ALA A 87 -1.023 -20.339 -7.167 1.00 0.00 C ATOM 1107 C ALA A 87 -1.016 -21.507 -8.157 1.00 0.00 C ATOM 1108 O ALA A 87 -0.821 -22.648 -7.787 1.00 0.00 O ATOM 1109 CB ALA A 87 -1.204 -20.873 -5.744 1.00 0.00 C ATOM 0 H ALA A 87 -3.038 -19.876 -7.692 1.00 0.00 H new ATOM 0 HA ALA A 87 -0.078 -19.800 -7.230 1.00 0.00 H new ATOM 0 HB1 ALA A 87 -0.382 -21.546 -5.500 1.00 0.00 H new ATOM 0 HB2 ALA A 87 -1.212 -20.040 -5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 87 -2.148 -21.414 -5.676 1.00 0.00 H new