USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 465 hydrogens (19 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 NoAdj-H: A1129 DA2 HXT : A1129 DA2 OXT : A1129 DA2 C :(short bond) USER MOD Set 1.1: A 117 THR OG1 : rot 180:sc= -0.526 USER MOD Set 1.2: A 121 ASN : amide:sc= -2.01 X(o=-2.5,f=-2.2!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -1.33 K(o=-1.3,f=-6.4!) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -1.01 K(o=-1,f=-0.035) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 168:sc= 1.25 (180deg=0.987) USER MOD Single : A 79 CYS SG : rot -18:sc= 0.381 USER MOD Single : A 80 MET CE :methyl 153:sc= -0.299 (180deg=-1.18) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.0509 X(o=-0.051,f=-0.051) USER MOD Single : A 89 CYS SG : rot 180:sc= 0.0779 USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 1.17 K(o=1.2,f=-0.11) USER MOD Single : A 103 THR OG1 : rot 180:sc= -0.0154 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.0335 USER MOD Single : A 111 TYR OH : rot 180:sc= 0 USER MOD Single : A 113 ASN : amide:sc= 1.22 K(o=1.2,f=-4.3!) USER MOD Single : A 123 LYS NZ :NH3+ -151:sc= 1.2 (180deg=0.302) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.511 (180deg=-4.46!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 19.994 -7.163 1.680 1.00 0.00 N ATOM 2 CA ALA A 65 20.694 -6.633 0.518 1.00 0.00 C ATOM 3 C ALA A 65 20.851 -5.122 0.611 1.00 0.00 C ATOM 4 O ALA A 65 21.714 -4.558 -0.065 1.00 0.00 O ATOM 5 CB ALA A 65 19.972 -7.004 -0.764 1.00 0.00 C ATOM 0 HA ALA A 65 21.688 -7.081 0.502 1.00 0.00 H new ATOM 0 HB1 ALA A 65 20.514 -6.597 -1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 65 19.920 -8.089 -0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 65 18.963 -6.593 -0.745 1.00 0.00 H new ATOM 13 N SER A 66 20.013 -4.469 1.446 1.00 0.00 N ATOM 14 CA SER A 66 20.048 -3.021 1.624 1.00 0.00 C ATOM 15 C SER A 66 19.748 -2.285 0.299 1.00 0.00 C ATOM 16 O SER A 66 20.651 -1.940 -0.473 1.00 0.00 O ATOM 17 CB SER A 66 21.379 -2.576 2.251 1.00 0.00 C ATOM 18 OG SER A 66 21.599 -3.255 3.496 1.00 0.00 O ATOM 0 H SER A 66 19.302 -4.937 2.007 1.00 0.00 H new ATOM 0 HA SER A 66 19.257 -2.745 2.322 1.00 0.00 H new ATOM 0 HB2 SER A 66 22.199 -2.787 1.565 1.00 0.00 H new ATOM 0 HB3 SER A 66 21.369 -1.498 2.414 1.00 0.00 H new ATOM 0 HG SER A 66 22.451 -2.962 3.882 1.00 0.00 H new ATOM 24 N THR A 67 18.485 -2.109 0.020 1.00 0.00 N ATOM 25 CA THR A 67 18.035 -1.495 -1.193 1.00 0.00 C ATOM 26 C THR A 67 17.154 -0.306 -0.897 1.00 0.00 C ATOM 27 O THR A 67 16.285 -0.372 -0.015 1.00 0.00 O ATOM 28 CB THR A 67 17.265 -2.510 -2.055 1.00 0.00 C ATOM 29 OG1 THR A 67 16.403 -3.306 -1.213 1.00 0.00 O ATOM 30 CG2 THR A 67 18.216 -3.407 -2.818 1.00 0.00 C ATOM 0 H THR A 67 17.729 -2.394 0.642 1.00 0.00 H new ATOM 0 HA THR A 67 18.912 -1.153 -1.743 1.00 0.00 H new ATOM 0 HB THR A 67 16.662 -1.962 -2.779 1.00 0.00 H new ATOM 0 HG1 THR A 67 15.912 -3.951 -1.764 1.00 0.00 H new ATOM 0 HG21 THR A 67 17.645 -4.115 -3.419 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.844 -2.800 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.845 -3.953 -2.115 1.00 0.00 H new ATOM 38 N GLN A 68 17.398 0.769 -1.589 1.00 0.00 N ATOM 39 CA GLN A 68 16.618 1.968 -1.452 1.00 0.00 C ATOM 40 C GLN A 68 15.258 1.744 -2.127 1.00 0.00 C ATOM 41 O GLN A 68 15.208 1.270 -3.271 1.00 0.00 O ATOM 42 CB GLN A 68 17.364 3.130 -2.117 1.00 0.00 C ATOM 43 CG GLN A 68 16.702 4.504 -1.979 1.00 0.00 C ATOM 44 CD GLN A 68 16.701 5.061 -0.555 1.00 0.00 C ATOM 45 OE1 GLN A 68 16.666 4.326 0.438 1.00 0.00 O ATOM 46 NE2 GLN A 68 16.737 6.351 -0.446 1.00 0.00 N ATOM 0 H GLN A 68 18.152 0.840 -2.272 1.00 0.00 H new ATOM 0 HA GLN A 68 16.462 2.209 -0.400 1.00 0.00 H new ATOM 0 HB2 GLN A 68 18.367 3.185 -1.693 1.00 0.00 H new ATOM 0 HB3 GLN A 68 17.478 2.906 -3.178 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.216 5.209 -2.632 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.673 4.435 -2.331 1.00 0.00 H new ATOM 0 HE21 GLN A 68 16.765 6.933 -1.283 1.00 0.00 H new ATOM 0 HE22 GLN A 68 16.737 6.785 0.477 1.00 0.00 H new ATOM 55 N PRO A 69 14.156 2.001 -1.401 1.00 0.00 N ATOM 56 CA PRO A 69 12.779 1.875 -1.915 1.00 0.00 C ATOM 57 C PRO A 69 12.545 2.556 -3.280 1.00 0.00 C ATOM 58 O PRO A 69 13.214 3.539 -3.630 1.00 0.00 O ATOM 59 CB PRO A 69 11.965 2.590 -0.846 1.00 0.00 C ATOM 60 CG PRO A 69 12.710 2.342 0.404 1.00 0.00 C ATOM 61 CD PRO A 69 14.157 2.393 0.024 1.00 0.00 C ATOM 0 HA PRO A 69 12.520 0.831 -2.089 1.00 0.00 H new ATOM 0 HB2 PRO A 69 11.883 3.657 -1.055 1.00 0.00 H new ATOM 0 HB3 PRO A 69 10.950 2.197 -0.789 1.00 0.00 H new ATOM 0 HG2 PRO A 69 12.475 3.095 1.157 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.450 1.373 0.830 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.574 3.390 0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.754 1.710 0.627 1.00 0.00 H new ATOM 69 N THR A 70 11.577 2.046 -4.024 1.00 0.00 N ATOM 70 CA THR A 70 11.230 2.593 -5.326 1.00 0.00 C ATOM 71 C THR A 70 10.468 3.929 -5.155 1.00 0.00 C ATOM 72 O THR A 70 10.488 4.797 -6.034 1.00 0.00 O ATOM 73 CB THR A 70 10.384 1.560 -6.165 1.00 0.00 C ATOM 74 OG1 THR A 70 10.167 2.028 -7.507 1.00 0.00 O ATOM 75 CG2 THR A 70 9.036 1.285 -5.510 1.00 0.00 C ATOM 0 H THR A 70 11.012 1.244 -3.744 1.00 0.00 H new ATOM 0 HA THR A 70 12.150 2.788 -5.877 1.00 0.00 H new ATOM 0 HB THR A 70 10.961 0.636 -6.198 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.641 1.366 -8.003 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.478 0.569 -6.113 1.00 0.00 H new ATOM 0 HG22 THR A 70 9.193 0.874 -4.513 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.472 2.214 -5.435 1.00 0.00 H new ATOM 83 N HIS A 71 9.822 4.085 -4.024 1.00 0.00 N ATOM 84 CA HIS A 71 9.109 5.289 -3.700 1.00 0.00 C ATOM 85 C HIS A 71 9.345 5.540 -2.222 1.00 0.00 C ATOM 86 O HIS A 71 9.419 4.583 -1.451 1.00 0.00 O ATOM 87 CB HIS A 71 7.598 5.121 -4.008 1.00 0.00 C ATOM 88 CG HIS A 71 6.766 6.388 -3.902 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.884 6.810 -4.863 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.664 7.290 -2.900 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.294 7.923 -4.423 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.737 8.256 -3.233 1.00 0.00 N ATOM 0 H HIS A 71 9.779 3.370 -3.298 1.00 0.00 H new ATOM 0 HA HIS A 71 9.457 6.134 -4.294 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.492 4.721 -5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.186 4.378 -3.325 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.224 7.259 -1.977 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.549 8.478 -4.974 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.455 9.060 -2.672 1.00 0.00 H new ATOM 100 N SER A 72 9.493 6.781 -1.841 1.00 0.00 N ATOM 101 CA SER A 72 9.737 7.122 -0.465 1.00 0.00 C ATOM 102 C SER A 72 8.427 7.076 0.339 1.00 0.00 C ATOM 103 O SER A 72 7.565 7.944 0.200 1.00 0.00 O ATOM 104 CB SER A 72 10.357 8.508 -0.413 1.00 0.00 C ATOM 105 OG SER A 72 11.470 8.577 -1.308 1.00 0.00 O ATOM 0 H SER A 72 9.448 7.581 -2.473 1.00 0.00 H new ATOM 0 HA SER A 72 10.422 6.401 -0.019 1.00 0.00 H new ATOM 0 HB2 SER A 72 9.614 9.259 -0.684 1.00 0.00 H new ATOM 0 HB3 SER A 72 10.682 8.733 0.603 1.00 0.00 H new ATOM 0 HG SER A 72 11.864 9.473 -1.271 1.00 0.00 H new ATOM 111 N TRP A 73 8.274 6.042 1.125 1.00 0.00 N ATOM 112 CA TRP A 73 7.107 5.856 1.964 1.00 0.00 C ATOM 113 C TRP A 73 7.469 5.884 3.439 1.00 0.00 C ATOM 114 O TRP A 73 8.605 5.571 3.807 1.00 0.00 O ATOM 115 CB TRP A 73 6.398 4.549 1.615 1.00 0.00 C ATOM 116 CG TRP A 73 5.747 4.582 0.282 1.00 0.00 C ATOM 117 CD1 TRP A 73 6.101 3.883 -0.829 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.641 5.394 -0.086 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.255 4.195 -1.862 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.355 5.126 -1.428 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.856 6.322 0.600 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.323 5.749 -2.100 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.836 6.937 -0.069 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.581 6.648 -1.406 1.00 0.00 C ATOM 0 H TRP A 73 8.962 5.293 1.205 1.00 0.00 H new ATOM 0 HA TRP A 73 6.428 6.687 1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 73 7.119 3.732 1.641 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.647 4.335 2.375 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.925 3.187 -0.889 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.292 3.797 -2.800 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.051 6.549 1.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 3.114 5.530 -3.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.219 7.658 0.447 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.768 7.154 -1.906 1.00 0.00 H new ATOM 135 N LYS A 74 6.542 6.305 4.274 1.00 0.00 N ATOM 136 CA LYS A 74 6.751 6.302 5.712 1.00 0.00 C ATOM 137 C LYS A 74 5.608 5.556 6.383 1.00 0.00 C ATOM 138 O LYS A 74 4.511 5.448 5.820 1.00 0.00 O ATOM 139 CB LYS A 74 6.839 7.731 6.279 1.00 0.00 C ATOM 140 CG LYS A 74 5.531 8.511 6.220 1.00 0.00 C ATOM 141 CD LYS A 74 5.681 9.929 6.735 1.00 0.00 C ATOM 142 CE LYS A 74 6.016 9.974 8.217 1.00 0.00 C ATOM 143 NZ LYS A 74 6.152 11.357 8.712 1.00 0.00 N ATOM 0 H LYS A 74 5.630 6.656 3.982 1.00 0.00 H new ATOM 0 HA LYS A 74 7.699 5.805 5.916 1.00 0.00 H new ATOM 0 HB2 LYS A 74 7.170 7.678 7.316 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.602 8.281 5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.173 8.537 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.774 7.992 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.465 10.436 6.172 1.00 0.00 H new ATOM 0 HD3 LYS A 74 4.756 10.477 6.557 1.00 0.00 H new ATOM 0 HE2 LYS A 74 5.236 9.463 8.781 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.945 9.432 8.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 6.381 11.342 9.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 6.914 11.838 8.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 5.258 11.867 8.566 1.00 0.00 H new ATOM 157 N VAL A 75 5.881 4.989 7.530 1.00 0.00 N ATOM 158 CA VAL A 75 4.857 4.336 8.322 1.00 0.00 C ATOM 159 C VAL A 75 3.825 5.377 8.774 1.00 0.00 C ATOM 160 O VAL A 75 4.198 6.447 9.256 1.00 0.00 O ATOM 161 CB VAL A 75 5.470 3.605 9.558 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.387 3.006 10.439 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.425 2.510 9.105 1.00 0.00 C ATOM 0 H VAL A 75 6.813 4.964 7.944 1.00 0.00 H new ATOM 0 HA VAL A 75 4.370 3.581 7.705 1.00 0.00 H new ATOM 0 HB VAL A 75 6.018 4.345 10.142 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.847 2.504 11.290 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.729 3.798 10.796 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.807 2.285 9.863 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.845 2.009 9.978 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.885 1.785 8.496 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.230 2.950 8.517 1.00 0.00 H new ATOM 173 N GLY A 76 2.557 5.075 8.584 1.00 0.00 N ATOM 174 CA GLY A 76 1.504 5.979 8.986 1.00 0.00 C ATOM 175 C GLY A 76 1.198 7.009 7.930 1.00 0.00 C ATOM 176 O GLY A 76 0.831 8.134 8.250 1.00 0.00 O ATOM 0 H GLY A 76 2.232 4.209 8.153 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.602 5.408 9.205 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.794 6.483 9.908 1.00 0.00 H new ATOM 180 N ASP A 77 1.352 6.636 6.678 1.00 0.00 N ATOM 181 CA ASP A 77 1.099 7.559 5.574 1.00 0.00 C ATOM 182 C ASP A 77 -0.089 7.066 4.806 1.00 0.00 C ATOM 183 O ASP A 77 -0.421 5.869 4.859 1.00 0.00 O ATOM 184 CB ASP A 77 2.247 7.561 4.588 1.00 0.00 C ATOM 185 CG ASP A 77 2.456 8.899 3.866 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.645 9.274 3.020 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.456 9.593 4.134 1.00 0.00 O ATOM 0 H ASP A 77 1.650 5.704 6.391 1.00 0.00 H new ATOM 0 HA ASP A 77 0.955 8.553 5.997 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.164 7.299 5.115 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.073 6.783 3.844 1.00 0.00 H new ATOM 192 N LYS A 78 -0.696 7.944 4.094 1.00 0.00 N ATOM 193 CA LYS A 78 -1.764 7.635 3.228 1.00 0.00 C ATOM 194 C LYS A 78 -1.283 7.480 1.827 1.00 0.00 C ATOM 195 O LYS A 78 -0.574 8.323 1.288 1.00 0.00 O ATOM 196 CB LYS A 78 -2.824 8.686 3.305 1.00 0.00 C ATOM 197 CG LYS A 78 -3.683 8.552 4.514 1.00 0.00 C ATOM 198 CD LYS A 78 -4.563 7.311 4.395 1.00 0.00 C ATOM 199 CE LYS A 78 -5.550 7.180 5.527 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.596 8.230 5.479 1.00 0.00 N ATOM 0 H LYS A 78 -0.450 8.934 4.102 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.195 6.686 3.547 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.354 9.670 3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.449 8.632 2.413 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -3.061 8.482 5.406 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -4.305 9.440 4.628 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.105 7.345 3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.930 6.424 4.367 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.021 6.198 5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.020 7.240 6.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -7.360 7.989 6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.181 9.146 5.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.981 8.293 4.515 1.00 0.00 H new ATOM 214 N CYS A 79 -1.695 6.437 1.241 1.00 0.00 N ATOM 215 CA CYS A 79 -1.316 6.111 -0.085 1.00 0.00 C ATOM 216 C CYS A 79 -2.489 5.471 -0.763 1.00 0.00 C ATOM 217 O CYS A 79 -3.563 5.344 -0.162 1.00 0.00 O ATOM 218 CB CYS A 79 -0.136 5.138 -0.040 1.00 0.00 C ATOM 219 SG CYS A 79 -0.438 3.661 0.962 1.00 0.00 S ATOM 0 H CYS A 79 -2.324 5.759 1.672 1.00 0.00 H new ATOM 0 HA CYS A 79 -1.017 7.004 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.108 4.831 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.737 5.659 0.353 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.441 3.876 1.761 1.00 0.00 H new ATOM 225 N MET A 80 -2.331 5.112 -1.987 1.00 0.00 N ATOM 226 CA MET A 80 -3.330 4.370 -2.650 1.00 0.00 C ATOM 227 C MET A 80 -2.718 3.073 -3.029 1.00 0.00 C ATOM 228 O MET A 80 -1.632 3.041 -3.588 1.00 0.00 O ATOM 229 CB MET A 80 -3.897 5.091 -3.870 1.00 0.00 C ATOM 230 CG MET A 80 -4.423 6.479 -3.563 1.00 0.00 C ATOM 231 SD MET A 80 -5.566 7.099 -4.805 1.00 0.00 S ATOM 232 CE MET A 80 -6.911 5.937 -4.552 1.00 0.00 C ATOM 0 H MET A 80 -1.508 5.325 -2.551 1.00 0.00 H new ATOM 0 HA MET A 80 -4.182 4.229 -1.985 1.00 0.00 H new ATOM 0 HB2 MET A 80 -3.120 5.166 -4.631 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.703 4.492 -4.294 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.923 6.464 -2.595 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.582 7.168 -3.477 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.853 6.401 -4.845 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.741 5.047 -5.158 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.957 5.657 -3.500 1.00 0.00 H new ATOM 242 N ALA A 81 -3.378 2.027 -2.716 1.00 0.00 N ATOM 243 CA ALA A 81 -2.860 0.727 -2.949 1.00 0.00 C ATOM 244 C ALA A 81 -3.769 -0.010 -3.857 1.00 0.00 C ATOM 245 O ALA A 81 -4.975 0.249 -3.886 1.00 0.00 O ATOM 246 CB ALA A 81 -2.708 -0.022 -1.641 1.00 0.00 C ATOM 0 H ALA A 81 -4.303 2.043 -2.286 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.877 0.812 -3.413 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.310 -1.018 -1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -2.024 0.521 -0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.680 -0.109 -1.156 1.00 0.00 H new ATOM 252 N VAL A 82 -3.209 -0.882 -4.609 1.00 0.00 N ATOM 253 CA VAL A 82 -3.955 -1.705 -5.493 1.00 0.00 C ATOM 254 C VAL A 82 -4.451 -2.913 -4.740 1.00 0.00 C ATOM 255 O VAL A 82 -3.660 -3.692 -4.220 1.00 0.00 O ATOM 256 CB VAL A 82 -3.103 -2.114 -6.717 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.818 -3.136 -7.581 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.789 -0.879 -7.535 1.00 0.00 C ATOM 0 H VAL A 82 -2.203 -1.049 -4.630 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.812 -1.148 -5.872 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.182 -2.573 -6.358 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.188 -3.399 -8.431 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -4.024 -4.030 -6.992 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.756 -2.715 -7.942 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -2.188 -1.159 -8.400 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.718 -0.420 -7.872 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -2.234 -0.168 -6.923 1.00 0.00 H new ATOM 268 N TRP A 83 -5.754 -3.013 -4.635 1.00 0.00 N ATOM 269 CA TRP A 83 -6.405 -4.103 -3.964 1.00 0.00 C ATOM 270 C TRP A 83 -6.106 -5.372 -4.721 1.00 0.00 C ATOM 271 O TRP A 83 -6.447 -5.475 -5.880 1.00 0.00 O ATOM 272 CB TRP A 83 -7.918 -3.853 -3.945 1.00 0.00 C ATOM 273 CG TRP A 83 -8.687 -4.777 -3.065 1.00 0.00 C ATOM 274 CD1 TRP A 83 -8.205 -5.461 -2.006 1.00 0.00 C ATOM 275 CD2 TRP A 83 -10.095 -5.075 -3.124 1.00 0.00 C ATOM 276 NE1 TRP A 83 -9.197 -6.177 -1.423 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.364 -5.947 -2.073 1.00 0.00 C ATOM 278 CE3 TRP A 83 -11.146 -4.694 -3.956 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.629 -6.444 -1.821 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.410 -5.190 -3.705 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.636 -6.057 -2.641 1.00 0.00 C ATOM 0 H TRP A 83 -6.400 -2.325 -5.022 1.00 0.00 H new ATOM 0 HA TRP A 83 -6.046 -4.189 -2.938 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.100 -2.828 -3.621 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.300 -3.939 -4.962 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -7.178 -5.441 -1.672 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -9.083 -6.794 -0.619 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.975 -4.022 -4.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.809 -7.119 -0.997 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.233 -4.901 -4.342 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.634 -6.429 -2.465 1.00 0.00 H new ATOM 292 N SER A 84 -5.512 -6.330 -4.065 1.00 0.00 N ATOM 293 CA SER A 84 -5.105 -7.577 -4.707 1.00 0.00 C ATOM 294 C SER A 84 -6.320 -8.376 -5.195 1.00 0.00 C ATOM 295 O SER A 84 -6.205 -9.223 -6.067 1.00 0.00 O ATOM 296 CB SER A 84 -4.256 -8.420 -3.728 1.00 0.00 C ATOM 297 OG SER A 84 -3.754 -9.607 -4.330 1.00 0.00 O ATOM 0 H SER A 84 -5.291 -6.281 -3.071 1.00 0.00 H new ATOM 0 HA SER A 84 -4.501 -7.331 -5.581 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.422 -7.819 -3.364 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.861 -8.684 -2.861 1.00 0.00 H new ATOM 0 HG SER A 84 -3.223 -10.107 -3.675 1.00 0.00 H new ATOM 303 N GLU A 85 -7.480 -8.067 -4.663 1.00 0.00 N ATOM 304 CA GLU A 85 -8.662 -8.810 -4.999 1.00 0.00 C ATOM 305 C GLU A 85 -9.313 -8.325 -6.286 1.00 0.00 C ATOM 306 O GLU A 85 -9.729 -9.137 -7.113 1.00 0.00 O ATOM 307 CB GLU A 85 -9.628 -8.783 -3.840 1.00 0.00 C ATOM 308 CG GLU A 85 -9.029 -9.406 -2.587 1.00 0.00 C ATOM 309 CD GLU A 85 -9.991 -9.515 -1.433 1.00 0.00 C ATOM 310 OE1 GLU A 85 -10.922 -10.339 -1.494 1.00 0.00 O ATOM 311 OE2 GLU A 85 -9.814 -8.805 -0.419 1.00 0.00 O ATOM 0 H GLU A 85 -7.626 -7.307 -3.998 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.366 -9.842 -5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.916 -7.753 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.537 -9.319 -4.113 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.657 -10.401 -2.831 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -8.170 -8.813 -2.275 1.00 0.00 H new ATOM 318 N ASP A 86 -9.387 -7.020 -6.483 1.00 0.00 N ATOM 319 CA ASP A 86 -10.042 -6.519 -7.709 1.00 0.00 C ATOM 320 C ASP A 86 -9.065 -5.803 -8.616 1.00 0.00 C ATOM 321 O ASP A 86 -9.318 -5.610 -9.796 1.00 0.00 O ATOM 322 CB ASP A 86 -11.211 -5.596 -7.373 1.00 0.00 C ATOM 323 CG ASP A 86 -12.092 -5.308 -8.583 1.00 0.00 C ATOM 324 OD1 ASP A 86 -13.001 -6.121 -8.879 1.00 0.00 O ATOM 325 OD2 ASP A 86 -11.904 -4.291 -9.254 1.00 0.00 O ATOM 0 H ASP A 86 -9.025 -6.306 -5.851 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.424 -7.391 -8.241 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.815 -6.051 -6.588 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.826 -4.657 -6.976 1.00 0.00 H new ATOM 330 N GLY A 87 -7.938 -5.439 -8.079 1.00 0.00 N ATOM 331 CA GLY A 87 -6.931 -4.774 -8.891 1.00 0.00 C ATOM 332 C GLY A 87 -7.106 -3.265 -8.957 1.00 0.00 C ATOM 333 O GLY A 87 -6.319 -2.577 -9.602 1.00 0.00 O ATOM 0 H GLY A 87 -7.684 -5.582 -7.102 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.944 -5.000 -8.489 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.964 -5.180 -9.902 1.00 0.00 H new ATOM 337 N GLN A 88 -8.130 -2.748 -8.306 1.00 0.00 N ATOM 338 CA GLN A 88 -8.355 -1.302 -8.306 1.00 0.00 C ATOM 339 C GLN A 88 -7.554 -0.654 -7.207 1.00 0.00 C ATOM 340 O GLN A 88 -7.175 -1.311 -6.237 1.00 0.00 O ATOM 341 CB GLN A 88 -9.822 -0.938 -8.101 1.00 0.00 C ATOM 342 CG GLN A 88 -10.779 -1.518 -9.105 1.00 0.00 C ATOM 343 CD GLN A 88 -10.404 -1.211 -10.529 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.788 -0.192 -11.078 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.689 -2.101 -11.149 1.00 0.00 N ATOM 0 H GLN A 88 -8.813 -3.290 -7.777 1.00 0.00 H new ATOM 0 HA GLN A 88 -8.042 -0.940 -9.285 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -10.124 -1.265 -7.106 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.915 0.148 -8.121 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.823 -2.599 -8.973 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.779 -1.132 -8.908 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -9.385 -2.942 -10.659 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -9.432 -1.958 -12.126 1.00 0.00 H new ATOM 354 N CYS A 89 -7.319 0.616 -7.338 1.00 0.00 N ATOM 355 CA CYS A 89 -6.601 1.347 -6.338 1.00 0.00 C ATOM 356 C CYS A 89 -7.568 1.977 -5.342 1.00 0.00 C ATOM 357 O CYS A 89 -8.620 2.506 -5.725 1.00 0.00 O ATOM 358 CB CYS A 89 -5.670 2.383 -6.984 1.00 0.00 C ATOM 359 SG CYS A 89 -6.462 3.464 -8.199 1.00 0.00 S ATOM 0 H CYS A 89 -7.618 1.174 -8.138 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.968 0.656 -5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.236 3.001 -6.198 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.846 1.858 -7.468 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.585 4.297 -8.676 1.00 0.00 H new ATOM 365 N TYR A 90 -7.229 1.871 -4.084 1.00 0.00 N ATOM 366 CA TYR A 90 -8.020 2.369 -2.981 1.00 0.00 C ATOM 367 C TYR A 90 -7.105 3.035 -1.983 1.00 0.00 C ATOM 368 O TYR A 90 -5.904 2.771 -1.986 1.00 0.00 O ATOM 369 CB TYR A 90 -8.777 1.234 -2.305 1.00 0.00 C ATOM 370 CG TYR A 90 -9.824 0.575 -3.167 1.00 0.00 C ATOM 371 CD1 TYR A 90 -11.111 1.070 -3.221 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.526 -0.557 -3.904 1.00 0.00 C ATOM 373 CE1 TYR A 90 -12.074 0.456 -3.993 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.477 -1.180 -4.672 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.748 -0.673 -4.718 1.00 0.00 C ATOM 376 OH TYR A 90 -12.699 -1.294 -5.486 1.00 0.00 O ATOM 0 H TYR A 90 -6.364 1.420 -3.785 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.747 3.087 -3.360 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -8.061 0.478 -1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.257 1.620 -1.406 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.367 1.951 -2.651 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.524 -0.959 -3.874 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -13.077 0.855 -4.030 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.225 -2.065 -5.237 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.303 -2.072 -5.931 1.00 0.00 H new ATOM 386 N GLU A 91 -7.647 3.897 -1.159 1.00 0.00 N ATOM 387 CA GLU A 91 -6.850 4.634 -0.197 1.00 0.00 C ATOM 388 C GLU A 91 -6.456 3.704 0.934 1.00 0.00 C ATOM 389 O GLU A 91 -7.299 3.047 1.537 1.00 0.00 O ATOM 390 CB GLU A 91 -7.643 5.808 0.375 1.00 0.00 C ATOM 391 CG GLU A 91 -6.828 6.730 1.279 1.00 0.00 C ATOM 392 CD GLU A 91 -7.667 7.795 1.943 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.133 8.728 1.247 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.867 7.732 3.173 1.00 0.00 O ATOM 0 H GLU A 91 -8.644 4.110 -1.132 1.00 0.00 H new ATOM 0 HA GLU A 91 -5.963 5.021 -0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.051 6.393 -0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.490 5.419 0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.333 6.134 2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.044 7.207 0.691 1.00 0.00 H new ATOM 401 N ALA A 92 -5.196 3.647 1.210 1.00 0.00 N ATOM 402 CA ALA A 92 -4.682 2.792 2.241 1.00 0.00 C ATOM 403 C ALA A 92 -3.639 3.504 3.056 1.00 0.00 C ATOM 404 O ALA A 92 -2.953 4.397 2.562 1.00 0.00 O ATOM 405 CB ALA A 92 -4.106 1.541 1.631 1.00 0.00 C ATOM 0 H ALA A 92 -4.484 4.194 0.726 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.502 2.519 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.718 0.897 2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.885 1.012 1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.298 1.807 0.950 1.00 0.00 H new ATOM 411 N GLU A 93 -3.535 3.132 4.291 1.00 0.00 N ATOM 412 CA GLU A 93 -2.567 3.693 5.183 1.00 0.00 C ATOM 413 C GLU A 93 -1.520 2.645 5.529 1.00 0.00 C ATOM 414 O GLU A 93 -1.852 1.496 5.820 1.00 0.00 O ATOM 415 CB GLU A 93 -3.255 4.235 6.431 1.00 0.00 C ATOM 416 CG GLU A 93 -2.310 4.818 7.459 1.00 0.00 C ATOM 417 CD GLU A 93 -3.046 5.455 8.609 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.532 4.730 9.489 1.00 0.00 O ATOM 419 OE2 GLU A 93 -3.174 6.697 8.645 1.00 0.00 O ATOM 0 H GLU A 93 -4.128 2.420 4.717 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.061 4.527 4.697 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.969 5.003 6.134 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.827 3.431 6.895 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.657 4.031 7.838 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.670 5.561 6.983 1.00 0.00 H new ATOM 426 N ILE A 94 -0.276 3.035 5.437 1.00 0.00 N ATOM 427 CA ILE A 94 0.859 2.166 5.716 1.00 0.00 C ATOM 428 C ILE A 94 1.007 1.879 7.200 1.00 0.00 C ATOM 429 O ILE A 94 1.131 2.791 8.016 1.00 0.00 O ATOM 430 CB ILE A 94 2.150 2.800 5.176 1.00 0.00 C ATOM 431 CG1 ILE A 94 1.993 3.052 3.685 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.355 1.902 5.448 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.052 3.930 3.104 1.00 0.00 C ATOM 0 H ILE A 94 -0.008 3.980 5.162 1.00 0.00 H new ATOM 0 HA ILE A 94 0.676 1.216 5.213 1.00 0.00 H new ATOM 0 HB ILE A 94 2.325 3.746 5.687 1.00 0.00 H new ATOM 0 HG12 ILE A 94 2.001 2.096 3.162 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.019 3.506 3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.256 2.374 5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.462 1.752 6.522 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.208 0.938 4.960 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.870 4.062 2.037 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.031 4.901 3.599 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.028 3.469 3.251 1.00 0.00 H new ATOM 445 N GLU A 95 1.020 0.617 7.516 1.00 0.00 N ATOM 446 CA GLU A 95 1.153 0.124 8.865 1.00 0.00 C ATOM 447 C GLU A 95 2.590 -0.227 9.181 1.00 0.00 C ATOM 448 O GLU A 95 3.071 0.031 10.283 1.00 0.00 O ATOM 449 CB GLU A 95 0.293 -1.106 9.008 1.00 0.00 C ATOM 450 CG GLU A 95 -1.166 -0.816 8.836 1.00 0.00 C ATOM 451 CD GLU A 95 -1.717 -0.023 9.989 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.923 -0.596 11.074 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.932 1.188 9.850 1.00 0.00 O ATOM 0 H GLU A 95 0.936 -0.126 6.822 1.00 0.00 H new ATOM 0 HA GLU A 95 0.837 0.901 9.560 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.601 -1.847 8.270 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.458 -1.547 9.991 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.320 -0.264 7.909 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.715 -1.753 8.744 1.00 0.00 H new ATOM 460 N GLU A 96 3.263 -0.816 8.217 1.00 0.00 N ATOM 461 CA GLU A 96 4.612 -1.267 8.362 1.00 0.00 C ATOM 462 C GLU A 96 5.270 -1.249 6.993 1.00 0.00 C ATOM 463 O GLU A 96 4.579 -1.373 5.986 1.00 0.00 O ATOM 464 CB GLU A 96 4.594 -2.698 8.926 1.00 0.00 C ATOM 465 CG GLU A 96 5.938 -3.389 8.964 1.00 0.00 C ATOM 466 CD GLU A 96 6.942 -2.732 9.899 1.00 0.00 C ATOM 467 OE1 GLU A 96 7.358 -1.587 9.644 1.00 0.00 O ATOM 468 OE2 GLU A 96 7.324 -3.349 10.914 1.00 0.00 O ATOM 0 H GLU A 96 2.870 -0.994 7.293 1.00 0.00 H new ATOM 0 HA GLU A 96 5.170 -0.623 9.042 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.189 -2.668 9.938 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.910 -3.300 8.327 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.794 -4.425 9.271 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.354 -3.410 7.957 1.00 0.00 H new ATOM 475 N ILE A 97 6.568 -1.076 6.959 1.00 0.00 N ATOM 476 CA ILE A 97 7.329 -1.078 5.731 1.00 0.00 C ATOM 477 C ILE A 97 8.443 -2.104 5.857 1.00 0.00 C ATOM 478 O ILE A 97 9.042 -2.252 6.926 1.00 0.00 O ATOM 479 CB ILE A 97 7.972 0.312 5.454 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.903 1.391 5.399 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.778 0.302 4.144 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.460 2.773 5.251 1.00 0.00 C ATOM 0 H ILE A 97 7.135 -0.928 7.794 1.00 0.00 H new ATOM 0 HA ILE A 97 6.654 -1.317 4.909 1.00 0.00 H new ATOM 0 HB ILE A 97 8.656 0.531 6.274 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.233 1.186 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.303 1.344 6.308 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.215 1.287 3.978 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.573 -0.441 4.211 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.118 0.053 3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.642 3.493 5.218 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.107 2.997 6.099 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.036 2.836 4.328 1.00 0.00 H new ATOM 494 N ASP A 98 8.695 -2.811 4.800 1.00 0.00 N ATOM 495 CA ASP A 98 9.784 -3.746 4.731 1.00 0.00 C ATOM 496 C ASP A 98 10.616 -3.327 3.536 1.00 0.00 C ATOM 497 O ASP A 98 10.311 -3.691 2.404 1.00 0.00 O ATOM 498 CB ASP A 98 9.250 -5.172 4.528 1.00 0.00 C ATOM 499 CG ASP A 98 10.295 -6.251 4.722 1.00 0.00 C ATOM 500 OD1 ASP A 98 11.208 -6.404 3.883 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.208 -6.990 5.741 1.00 0.00 O ATOM 0 H ASP A 98 8.143 -2.757 3.944 1.00 0.00 H new ATOM 0 HA ASP A 98 10.370 -3.745 5.650 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.429 -5.345 5.224 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.838 -5.256 3.522 1.00 0.00 H new ATOM 506 N GLU A 99 11.605 -2.482 3.774 1.00 0.00 N ATOM 507 CA GLU A 99 12.423 -1.911 2.707 1.00 0.00 C ATOM 508 C GLU A 99 13.267 -2.948 1.984 1.00 0.00 C ATOM 509 O GLU A 99 13.641 -2.752 0.819 1.00 0.00 O ATOM 510 CB GLU A 99 13.283 -0.751 3.215 1.00 0.00 C ATOM 511 CG GLU A 99 14.188 -1.094 4.388 1.00 0.00 C ATOM 512 CD GLU A 99 15.026 0.080 4.827 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.466 1.056 5.365 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.267 0.066 4.620 1.00 0.00 O ATOM 0 H GLU A 99 11.867 -2.170 4.709 1.00 0.00 H new ATOM 0 HA GLU A 99 11.724 -1.515 1.971 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.899 -0.387 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.627 0.068 3.508 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.580 -1.437 5.225 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.842 -1.920 4.110 1.00 0.00 H new ATOM 521 N GLU A 100 13.523 -4.051 2.657 1.00 0.00 N ATOM 522 CA GLU A 100 14.337 -5.106 2.113 1.00 0.00 C ATOM 523 C GLU A 100 13.599 -5.842 1.001 1.00 0.00 C ATOM 524 O GLU A 100 14.200 -6.310 0.034 1.00 0.00 O ATOM 525 CB GLU A 100 14.785 -6.041 3.227 1.00 0.00 C ATOM 526 CG GLU A 100 15.719 -7.129 2.774 1.00 0.00 C ATOM 527 CD GLU A 100 16.967 -6.593 2.096 1.00 0.00 C ATOM 528 OE1 GLU A 100 17.769 -5.866 2.733 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.188 -6.876 0.924 1.00 0.00 O ATOM 0 H GLU A 100 13.170 -4.236 3.596 1.00 0.00 H new ATOM 0 HA GLU A 100 15.231 -4.675 1.663 1.00 0.00 H new ATOM 0 HB2 GLU A 100 15.276 -5.455 4.004 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.905 -6.497 3.680 1.00 0.00 H new ATOM 0 HG2 GLU A 100 16.010 -7.732 3.634 1.00 0.00 H new ATOM 0 HG3 GLU A 100 15.192 -7.789 2.085 1.00 0.00 H new ATOM 536 N ASN A 101 12.321 -5.965 1.146 1.00 0.00 N ATOM 537 CA ASN A 101 11.509 -6.545 0.096 1.00 0.00 C ATOM 538 C ASN A 101 10.854 -5.466 -0.730 1.00 0.00 C ATOM 539 O ASN A 101 10.288 -5.737 -1.793 1.00 0.00 O ATOM 540 CB ASN A 101 10.463 -7.506 0.659 1.00 0.00 C ATOM 541 CG ASN A 101 11.085 -8.751 1.243 1.00 0.00 C ATOM 542 OD1 ASN A 101 11.267 -9.755 0.547 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.437 -8.704 2.497 1.00 0.00 N ATOM 0 H ASN A 101 11.805 -5.675 1.977 1.00 0.00 H new ATOM 0 HA ASN A 101 12.170 -7.122 -0.551 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.882 -6.997 1.428 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.767 -7.787 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.878 -9.513 2.934 1.00 0.00 H new ATOM 0 HD22 ASN A 101 11.271 -7.858 3.042 1.00 0.00 H new ATOM 550 N GLY A 102 10.950 -4.237 -0.249 1.00 0.00 N ATOM 551 CA GLY A 102 10.336 -3.110 -0.912 1.00 0.00 C ATOM 552 C GLY A 102 8.841 -3.210 -0.847 1.00 0.00 C ATOM 553 O GLY A 102 8.134 -2.895 -1.806 1.00 0.00 O ATOM 0 H GLY A 102 11.453 -3.999 0.606 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.665 -2.182 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.659 -3.073 -1.953 1.00 0.00 H new ATOM 557 N THR A 103 8.353 -3.657 0.268 1.00 0.00 N ATOM 558 CA THR A 103 6.963 -3.902 0.433 1.00 0.00 C ATOM 559 C THR A 103 6.461 -3.217 1.678 1.00 0.00 C ATOM 560 O THR A 103 7.237 -2.900 2.573 1.00 0.00 O ATOM 561 CB THR A 103 6.691 -5.428 0.492 1.00 0.00 C ATOM 562 OG1 THR A 103 7.454 -6.017 1.556 1.00 0.00 O ATOM 563 CG2 THR A 103 7.100 -6.096 -0.810 1.00 0.00 C ATOM 0 H THR A 103 8.917 -3.862 1.093 1.00 0.00 H new ATOM 0 HA THR A 103 6.426 -3.494 -0.423 1.00 0.00 H new ATOM 0 HB THR A 103 5.624 -5.574 0.660 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.278 -6.980 1.591 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.901 -7.166 -0.748 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.529 -5.668 -1.634 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.164 -5.934 -0.983 1.00 0.00 H new ATOM 571 N ALA A 104 5.203 -2.935 1.718 1.00 0.00 N ATOM 572 CA ALA A 104 4.622 -2.337 2.874 1.00 0.00 C ATOM 573 C ALA A 104 3.297 -2.973 3.188 1.00 0.00 C ATOM 574 O ALA A 104 2.588 -3.449 2.294 1.00 0.00 O ATOM 575 CB ALA A 104 4.463 -0.846 2.685 1.00 0.00 C ATOM 0 H ALA A 104 4.550 -3.111 0.955 1.00 0.00 H new ATOM 0 HA ALA A 104 5.293 -2.504 3.717 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.018 -0.411 3.580 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.440 -0.395 2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.817 -0.655 1.828 1.00 0.00 H new ATOM 581 N ALA A 105 2.987 -3.013 4.439 1.00 0.00 N ATOM 582 CA ALA A 105 1.737 -3.518 4.887 1.00 0.00 C ATOM 583 C ALA A 105 0.836 -2.356 5.060 1.00 0.00 C ATOM 584 O ALA A 105 1.157 -1.423 5.794 1.00 0.00 O ATOM 585 CB ALA A 105 1.887 -4.268 6.177 1.00 0.00 C ATOM 0 H ALA A 105 3.602 -2.692 5.187 1.00 0.00 H new ATOM 0 HA ALA A 105 1.329 -4.221 4.161 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.914 -4.643 6.495 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.569 -5.106 6.034 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.287 -3.601 6.941 1.00 0.00 H new ATOM 591 N ILE A 106 -0.246 -2.380 4.381 1.00 0.00 N ATOM 592 CA ILE A 106 -1.150 -1.270 4.372 1.00 0.00 C ATOM 593 C ILE A 106 -2.546 -1.694 4.775 1.00 0.00 C ATOM 594 O ILE A 106 -2.909 -2.863 4.648 1.00 0.00 O ATOM 595 CB ILE A 106 -1.149 -0.559 2.973 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.411 -1.533 1.824 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.134 0.205 2.726 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.862 -1.805 1.555 1.00 0.00 C ATOM 0 H ILE A 106 -0.542 -3.170 3.808 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.803 -0.549 5.112 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.973 0.154 3.001 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.955 -1.136 0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.913 -2.477 2.044 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.091 0.681 1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.257 0.968 3.495 1.00 0.00 H new ATOM 0 HG23 ILE A 106 0.979 -0.483 2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.953 -2.506 0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.323 -2.235 2.445 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.366 -0.873 1.300 1.00 0.00 H new ATOM 610 N THR A 107 -3.291 -0.768 5.282 1.00 0.00 N ATOM 611 CA THR A 107 -4.660 -0.978 5.643 1.00 0.00 C ATOM 612 C THR A 107 -5.523 -0.048 4.819 1.00 0.00 C ATOM 613 O THR A 107 -5.326 1.166 4.844 1.00 0.00 O ATOM 614 CB THR A 107 -4.901 -0.712 7.151 1.00 0.00 C ATOM 615 OG1 THR A 107 -4.086 -1.603 7.930 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.369 -0.921 7.519 1.00 0.00 C ATOM 0 H THR A 107 -2.960 0.180 5.462 1.00 0.00 H new ATOM 0 HA THR A 107 -4.917 -2.019 5.447 1.00 0.00 H new ATOM 0 HB THR A 107 -4.635 0.324 7.363 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.236 -1.434 8.884 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.509 -0.728 8.583 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.990 -0.237 6.941 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.657 -1.948 7.296 1.00 0.00 H new ATOM 624 N PHE A 108 -6.426 -0.614 4.065 1.00 0.00 N ATOM 625 CA PHE A 108 -7.336 0.146 3.250 1.00 0.00 C ATOM 626 C PHE A 108 -8.273 0.929 4.137 1.00 0.00 C ATOM 627 O PHE A 108 -9.048 0.348 4.921 1.00 0.00 O ATOM 628 CB PHE A 108 -8.096 -0.767 2.318 1.00 0.00 C ATOM 629 CG PHE A 108 -7.217 -1.430 1.303 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.870 -0.758 0.144 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.740 -2.717 1.496 1.00 0.00 C ATOM 632 CE1 PHE A 108 -6.071 -1.350 -0.805 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.939 -3.314 0.548 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.605 -2.629 -0.606 1.00 0.00 C ATOM 0 H PHE A 108 -6.552 -1.624 3.998 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.773 0.849 2.636 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.606 -1.532 2.904 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.866 -0.192 1.804 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.232 0.247 -0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -6.998 -3.255 2.396 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.810 -0.812 -1.705 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.572 -4.317 0.706 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.979 -3.098 -1.351 1.00 0.00 H new ATOM 644 N ALA A 109 -8.198 2.227 4.003 1.00 0.00 N ATOM 645 CA ALA A 109 -8.898 3.151 4.854 1.00 0.00 C ATOM 646 C ALA A 109 -10.385 3.052 4.659 1.00 0.00 C ATOM 647 O ALA A 109 -10.901 3.273 3.559 1.00 0.00 O ATOM 648 CB ALA A 109 -8.415 4.561 4.602 1.00 0.00 C ATOM 0 H ALA A 109 -7.636 2.681 3.283 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.684 2.889 5.890 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -8.952 5.251 5.252 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.347 4.623 4.811 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.597 4.827 3.561 1.00 0.00 H new ATOM 654 N GLY A 110 -11.054 2.670 5.705 1.00 0.00 N ATOM 655 CA GLY A 110 -12.471 2.542 5.674 1.00 0.00 C ATOM 656 C GLY A 110 -12.877 1.106 5.750 1.00 0.00 C ATOM 657 O GLY A 110 -13.764 0.741 6.521 1.00 0.00 O ATOM 0 H GLY A 110 -10.628 2.439 6.603 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -12.908 3.093 6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -12.861 2.987 4.758 1.00 0.00 H new ATOM 661 N TYR A 111 -12.222 0.281 4.970 1.00 0.00 N ATOM 662 CA TYR A 111 -12.543 -1.142 4.938 1.00 0.00 C ATOM 663 C TYR A 111 -11.882 -1.871 6.083 1.00 0.00 C ATOM 664 O TYR A 111 -12.438 -2.804 6.646 1.00 0.00 O ATOM 665 CB TYR A 111 -12.108 -1.763 3.620 1.00 0.00 C ATOM 666 CG TYR A 111 -12.628 -1.027 2.431 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.912 -1.235 1.980 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.830 -0.112 1.764 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.396 -0.558 0.894 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.298 0.577 0.680 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.590 0.350 0.242 1.00 0.00 C ATOM 672 OH TYR A 111 -14.083 1.042 -0.842 1.00 0.00 O ATOM 0 H TYR A 111 -11.464 0.560 4.347 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.624 -1.238 5.037 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.019 -1.788 3.578 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.452 -2.796 3.580 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.547 -1.943 2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.820 0.060 2.106 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.404 -0.734 0.550 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.666 1.290 0.172 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.391 1.644 -1.188 1.00 0.00 H new ATOM 682 N GLY A 112 -10.687 -1.457 6.417 1.00 0.00 N ATOM 683 CA GLY A 112 -9.980 -2.092 7.494 1.00 0.00 C ATOM 684 C GLY A 112 -9.216 -3.307 7.030 1.00 0.00 C ATOM 685 O GLY A 112 -8.600 -3.995 7.834 1.00 0.00 O ATOM 0 H GLY A 112 -10.189 -0.691 5.963 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.289 -1.379 7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.688 -2.383 8.270 1.00 0.00 H new ATOM 689 N ASN A 113 -9.256 -3.580 5.732 1.00 0.00 N ATOM 690 CA ASN A 113 -8.501 -4.698 5.185 1.00 0.00 C ATOM 691 C ASN A 113 -7.058 -4.349 5.162 1.00 0.00 C ATOM 692 O ASN A 113 -6.698 -3.194 4.948 1.00 0.00 O ATOM 693 CB ASN A 113 -8.918 -5.090 3.773 1.00 0.00 C ATOM 694 CG ASN A 113 -10.238 -5.804 3.656 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.188 -5.556 4.394 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.300 -6.707 2.728 1.00 0.00 N ATOM 0 H ASN A 113 -9.795 -3.050 5.047 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.706 -5.550 5.833 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.959 -4.188 3.162 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.142 -5.727 3.349 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.159 -7.240 2.591 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.490 -6.885 2.134 1.00 0.00 H new ATOM 703 N ALA A 114 -6.235 -5.320 5.335 1.00 0.00 N ATOM 704 CA ALA A 114 -4.818 -5.086 5.411 1.00 0.00 C ATOM 705 C ALA A 114 -4.070 -6.150 4.665 1.00 0.00 C ATOM 706 O ALA A 114 -4.290 -7.339 4.881 1.00 0.00 O ATOM 707 CB ALA A 114 -4.362 -5.013 6.858 1.00 0.00 C ATOM 0 H ALA A 114 -6.511 -6.297 5.429 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.601 -4.126 4.942 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.287 -4.835 6.892 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.881 -4.198 7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.591 -5.953 7.359 1.00 0.00 H new ATOM 713 N GLU A 115 -3.182 -5.734 3.805 1.00 0.00 N ATOM 714 CA GLU A 115 -2.429 -6.649 2.999 1.00 0.00 C ATOM 715 C GLU A 115 -1.032 -6.098 2.773 1.00 0.00 C ATOM 716 O GLU A 115 -0.808 -4.881 2.901 1.00 0.00 O ATOM 717 CB GLU A 115 -3.149 -6.898 1.663 1.00 0.00 C ATOM 718 CG GLU A 115 -3.319 -5.684 0.778 1.00 0.00 C ATOM 719 CD GLU A 115 -3.989 -6.057 -0.537 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.216 -6.299 -0.559 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.281 -6.189 -1.554 1.00 0.00 O ATOM 0 H GLU A 115 -2.961 -4.751 3.645 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.345 -7.604 3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.596 -7.656 1.108 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -4.135 -7.313 1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.917 -4.934 1.295 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.346 -5.235 0.580 1.00 0.00 H new ATOM 728 N VAL A 116 -0.099 -6.973 2.498 1.00 0.00 N ATOM 729 CA VAL A 116 1.247 -6.564 2.203 1.00 0.00 C ATOM 730 C VAL A 116 1.367 -6.395 0.707 1.00 0.00 C ATOM 731 O VAL A 116 1.116 -7.327 -0.060 1.00 0.00 O ATOM 732 CB VAL A 116 2.305 -7.581 2.713 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.712 -7.088 2.409 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.147 -7.815 4.209 1.00 0.00 C ATOM 0 H VAL A 116 -0.251 -7.981 2.473 1.00 0.00 H new ATOM 0 HA VAL A 116 1.447 -5.626 2.721 1.00 0.00 H new ATOM 0 HB VAL A 116 2.145 -8.525 2.193 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.439 -7.814 2.774 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.830 -6.966 1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 116 3.877 -6.130 2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 116 2.897 -8.530 4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.279 -6.873 4.741 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.152 -8.210 4.412 1.00 0.00 H new ATOM 744 N THR A 117 1.710 -5.225 0.304 1.00 0.00 N ATOM 745 CA THR A 117 1.788 -4.898 -1.075 1.00 0.00 C ATOM 746 C THR A 117 3.089 -4.121 -1.324 1.00 0.00 C ATOM 747 O THR A 117 3.544 -3.359 -0.457 1.00 0.00 O ATOM 748 CB THR A 117 0.517 -4.102 -1.525 1.00 0.00 C ATOM 749 OG1 THR A 117 0.448 -3.987 -2.952 1.00 0.00 O ATOM 750 CG2 THR A 117 0.474 -2.718 -0.901 1.00 0.00 C ATOM 0 H THR A 117 1.948 -4.456 0.931 1.00 0.00 H new ATOM 0 HA THR A 117 1.811 -5.805 -1.679 1.00 0.00 H new ATOM 0 HB THR A 117 -0.346 -4.669 -1.176 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.357 -3.487 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.422 -2.195 -1.236 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.456 -2.809 0.185 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.357 -2.155 -1.203 1.00 0.00 H new ATOM 758 N PRO A 118 3.763 -4.382 -2.442 1.00 0.00 N ATOM 759 CA PRO A 118 5.003 -3.716 -2.773 1.00 0.00 C ATOM 760 C PRO A 118 4.801 -2.222 -2.950 1.00 0.00 C ATOM 761 O PRO A 118 3.737 -1.774 -3.387 1.00 0.00 O ATOM 762 CB PRO A 118 5.427 -4.365 -4.090 1.00 0.00 C ATOM 763 CG PRO A 118 4.177 -4.895 -4.656 1.00 0.00 C ATOM 764 CD PRO A 118 3.340 -5.304 -3.490 1.00 0.00 C ATOM 0 HA PRO A 118 5.751 -3.820 -1.987 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.890 -3.640 -4.759 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.156 -5.158 -3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.669 -4.140 -5.256 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.374 -5.743 -5.312 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.276 -5.210 -3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.518 -6.342 -3.210 1.00 0.00 H new ATOM 772 N LEU A 119 5.818 -1.468 -2.617 1.00 0.00 N ATOM 773 CA LEU A 119 5.818 -0.004 -2.716 1.00 0.00 C ATOM 774 C LEU A 119 5.483 0.470 -4.129 1.00 0.00 C ATOM 775 O LEU A 119 4.991 1.568 -4.315 1.00 0.00 O ATOM 776 CB LEU A 119 7.174 0.551 -2.298 1.00 0.00 C ATOM 777 CG LEU A 119 7.684 0.114 -0.926 1.00 0.00 C ATOM 778 CD1 LEU A 119 8.989 0.786 -0.614 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.666 0.386 0.161 1.00 0.00 C ATOM 0 H LEU A 119 6.694 -1.849 -2.260 1.00 0.00 H new ATOM 0 HA LEU A 119 5.045 0.368 -2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.910 0.259 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.119 1.639 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 119 7.845 -0.964 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.339 0.464 0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.727 0.516 -1.369 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.850 1.867 -0.613 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.065 0.062 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.451 1.454 0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.748 -0.162 -0.055 1.00 0.00 H new ATOM 791 N LEU A 120 5.776 -0.375 -5.113 1.00 0.00 N ATOM 792 CA LEU A 120 5.480 -0.098 -6.517 1.00 0.00 C ATOM 793 C LEU A 120 3.963 -0.035 -6.757 1.00 0.00 C ATOM 794 O LEU A 120 3.489 0.611 -7.700 1.00 0.00 O ATOM 795 CB LEU A 120 6.154 -1.167 -7.420 1.00 0.00 C ATOM 796 CG LEU A 120 5.562 -2.594 -7.418 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.464 -2.720 -8.451 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.637 -3.632 -7.641 1.00 0.00 C ATOM 0 H LEU A 120 6.228 -1.276 -4.959 1.00 0.00 H new ATOM 0 HA LEU A 120 5.889 0.878 -6.777 1.00 0.00 H new ATOM 0 HB2 LEU A 120 6.134 -0.799 -8.446 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.201 -1.239 -7.127 1.00 0.00 H new ATOM 0 HG LEU A 120 5.126 -2.775 -6.435 1.00 0.00 H new ATOM 0 HD11 LEU A 120 4.061 -3.733 -8.432 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.669 -2.009 -8.226 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.869 -2.509 -9.441 1.00 0.00 H new ATOM 0 HD21 LEU A 120 6.190 -4.626 -7.634 1.00 0.00 H new ATOM 0 HD22 LEU A 120 7.118 -3.457 -8.603 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.380 -3.563 -6.846 1.00 0.00 H new ATOM 810 N ASN A 121 3.213 -0.719 -5.897 1.00 0.00 N ATOM 811 CA ASN A 121 1.757 -0.766 -5.989 1.00 0.00 C ATOM 812 C ASN A 121 1.153 0.344 -5.214 1.00 0.00 C ATOM 813 O ASN A 121 -0.045 0.613 -5.317 1.00 0.00 O ATOM 814 CB ASN A 121 1.197 -2.099 -5.495 1.00 0.00 C ATOM 815 CG ASN A 121 1.289 -3.192 -6.516 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.260 -2.944 -7.722 1.00 0.00 O ATOM 817 ND2 ASN A 121 1.355 -4.398 -6.063 1.00 0.00 N ATOM 0 H ASN A 121 3.597 -1.255 -5.119 1.00 0.00 H new ATOM 0 HA ASN A 121 1.498 -0.660 -7.042 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.736 -2.402 -4.598 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.154 -1.964 -5.209 1.00 0.00 H new ATOM 0 HD21 ASN A 121 1.385 -5.185 -6.711 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.377 -4.564 -5.057 1.00 0.00 H new ATOM 824 N LEU A 122 1.963 0.957 -4.407 1.00 0.00 N ATOM 825 CA LEU A 122 1.547 2.087 -3.657 1.00 0.00 C ATOM 826 C LEU A 122 1.724 3.327 -4.480 1.00 0.00 C ATOM 827 O LEU A 122 2.797 3.597 -5.031 1.00 0.00 O ATOM 828 CB LEU A 122 2.334 2.204 -2.356 1.00 0.00 C ATOM 829 CG LEU A 122 2.221 1.026 -1.408 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.004 1.276 -0.139 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.781 0.752 -1.080 1.00 0.00 C ATOM 0 H LEU A 122 2.933 0.682 -4.254 1.00 0.00 H new ATOM 0 HA LEU A 122 0.494 1.965 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.386 2.349 -2.602 1.00 0.00 H new ATOM 0 HB3 LEU A 122 2.003 3.101 -1.832 1.00 0.00 H new ATOM 0 HG LEU A 122 2.642 0.152 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.907 0.416 0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.055 1.428 -0.384 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.615 2.164 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.718 -0.096 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.342 1.630 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.236 0.523 -1.996 1.00 0.00 H new ATOM 843 N LYS A 123 0.683 4.056 -4.571 1.00 0.00 N ATOM 844 CA LYS A 123 0.659 5.291 -5.265 1.00 0.00 C ATOM 845 C LYS A 123 0.438 6.368 -4.245 1.00 0.00 C ATOM 846 O LYS A 123 -0.114 6.090 -3.178 1.00 0.00 O ATOM 847 CB LYS A 123 -0.510 5.314 -6.266 1.00 0.00 C ATOM 848 CG LYS A 123 -0.476 4.229 -7.333 1.00 0.00 C ATOM 849 CD LYS A 123 0.728 4.359 -8.269 1.00 0.00 C ATOM 850 CE LYS A 123 0.729 5.676 -9.051 1.00 0.00 C ATOM 851 NZ LYS A 123 -0.490 5.862 -9.871 1.00 0.00 N ATOM 0 H LYS A 123 -0.212 3.805 -4.151 1.00 0.00 H new ATOM 0 HA LYS A 123 1.592 5.436 -5.810 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.444 5.225 -5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.524 6.286 -6.760 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.452 3.252 -6.851 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.394 4.273 -7.920 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.646 4.287 -7.686 1.00 0.00 H new ATOM 0 HD3 LYS A 123 0.730 3.525 -8.970 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.821 6.507 -8.352 1.00 0.00 H new ATOM 0 HE3 LYS A 123 1.605 5.707 -9.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 -0.263 6.443 -10.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 -0.844 4.935 -10.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 -1.220 6.338 -9.304 1.00 0.00 H new ATOM 865 N PRO A 124 0.868 7.587 -4.515 1.00 0.00 N ATOM 866 CA PRO A 124 0.562 8.718 -3.660 1.00 0.00 C ATOM 867 C PRO A 124 -0.936 8.978 -3.730 1.00 0.00 C ATOM 868 O PRO A 124 -1.605 8.466 -4.633 1.00 0.00 O ATOM 869 CB PRO A 124 1.367 9.861 -4.285 1.00 0.00 C ATOM 870 CG PRO A 124 1.542 9.459 -5.701 1.00 0.00 C ATOM 871 CD PRO A 124 1.679 7.974 -5.680 1.00 0.00 C ATOM 0 HA PRO A 124 0.812 8.579 -2.608 1.00 0.00 H new ATOM 0 HB2 PRO A 124 0.837 10.810 -4.204 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.328 9.989 -3.787 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.688 9.766 -6.304 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.424 9.928 -6.136 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.308 7.521 -6.599 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.719 7.665 -5.569 1.00 0.00 H new ATOM 879 N VAL A 125 -1.482 9.669 -2.777 1.00 0.00 N ATOM 880 CA VAL A 125 -2.899 9.937 -2.797 1.00 0.00 C ATOM 881 C VAL A 125 -3.259 10.877 -3.951 1.00 0.00 C ATOM 882 O VAL A 125 -3.106 12.102 -3.881 1.00 0.00 O ATOM 883 CB VAL A 125 -3.437 10.421 -1.430 1.00 0.00 C ATOM 884 CG1 VAL A 125 -4.890 10.863 -1.524 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.327 9.299 -0.413 1.00 0.00 C ATOM 0 H VAL A 125 -0.979 10.058 -1.979 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.409 8.991 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.836 11.276 -1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.233 11.196 -0.545 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -4.975 11.683 -2.237 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.504 10.027 -1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.707 9.642 0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.913 8.444 -0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.283 9.005 -0.307 1.00 0.00 H new ATOM 895 N GLU A 126 -3.633 10.260 -5.039 1.00 0.00 N ATOM 896 CA GLU A 126 -3.997 10.928 -6.235 1.00 0.00 C ATOM 897 C GLU A 126 -5.469 11.272 -6.166 1.00 0.00 C ATOM 898 O GLU A 126 -6.332 10.397 -6.294 1.00 0.00 O ATOM 899 CB GLU A 126 -3.695 10.019 -7.436 1.00 0.00 C ATOM 900 CG GLU A 126 -2.231 9.596 -7.526 1.00 0.00 C ATOM 901 CD GLU A 126 -1.954 8.620 -8.644 1.00 0.00 C ATOM 902 OE1 GLU A 126 -2.183 7.405 -8.470 1.00 0.00 O ATOM 903 OE2 GLU A 126 -1.478 9.044 -9.717 1.00 0.00 O ATOM 0 H GLU A 126 -3.691 9.244 -5.108 1.00 0.00 H new ATOM 0 HA GLU A 126 -3.425 11.848 -6.353 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -4.319 9.128 -7.373 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -3.972 10.538 -8.353 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -1.613 10.483 -7.667 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -1.932 9.146 -6.579 1.00 0.00 H new ATOM 910 N GLU A 127 -5.760 12.525 -5.901 1.00 0.00 N ATOM 911 CA GLU A 127 -7.138 12.977 -5.783 1.00 0.00 C ATOM 912 C GLU A 127 -7.617 13.583 -7.088 1.00 0.00 C ATOM 913 O GLU A 127 -8.719 14.152 -7.177 1.00 0.00 O ATOM 914 CB GLU A 127 -7.316 13.964 -4.625 1.00 0.00 C ATOM 915 CG GLU A 127 -6.472 15.220 -4.719 1.00 0.00 C ATOM 916 CD GLU A 127 -6.817 16.204 -3.634 1.00 0.00 C ATOM 917 OE1 GLU A 127 -6.392 16.012 -2.478 1.00 0.00 O ATOM 918 OE2 GLU A 127 -7.534 17.188 -3.921 1.00 0.00 O ATOM 0 H GLU A 127 -5.062 13.256 -5.762 1.00 0.00 H new ATOM 0 HA GLU A 127 -7.751 12.104 -5.562 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -8.366 14.253 -4.571 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -7.078 13.453 -3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -5.417 14.956 -4.649 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -6.620 15.686 -5.693 1.00 0.00 H new ATOM 925 N GLY A 128 -6.824 13.424 -8.084 1.00 0.00 N ATOM 926 CA GLY A 128 -7.121 13.929 -9.368 1.00 0.00 C ATOM 927 C GLY A 128 -6.752 12.908 -10.377 1.00 0.00 C ATOM 928 O GLY A 128 -7.371 12.848 -11.449 1.00 0.00 O ATOM 929 OXT GLY A 128 -5.850 12.098 -10.078 1.00 0.00 O ATOM 0 H GLY A 128 -5.934 12.929 -8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -8.182 14.169 -9.444 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -6.571 14.853 -9.547 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.770 -1.989 -0.929 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.102 -3.683 0.875 1.00 0.00 C HETATM 936 N DA2 A1129 -13.991 -6.349 4.187 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.532 -6.494 2.846 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.140 -5.276 2.009 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.467 -5.362 0.526 1.00 0.00 C HETATM 940 CD DA2 A1129 -14.053 -4.094 -0.161 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.645 -3.834 0.076 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.891 -3.007 -0.576 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.358 -2.294 -1.568 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.639 -2.895 -0.227 1.00 0.00 N HETATM 945 C DA2 A1129 -13.971 -7.754 2.243 1.00 0.00 C HETATM 946 O DA2 A1129 -14.749 -8.665 1.883 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.746 -7.861 2.147 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.228 -2.802 -2.443 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.952 -6.213 0.080 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.536 -5.528 0.389 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.241 -4.174 -1.232 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.651 -3.260 0.206 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.638 -4.399 2.422 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -13.068 -5.114 2.117 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.291 -4.313 0.510 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.723 -3.015 1.649 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.890 -4.311 1.291 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.377 -1.249 -0.232 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.944 -2.546 -1.371 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.330 -1.485 -1.717 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.204 -4.356 0.833 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.156 -7.074 4.885 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.446 -5.522 4.430 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.620 -6.558 2.873 1.00 0.00 H new