USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 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= -0.623 USER MOD Set 1.2: A 121 ASN :FLIP amide:sc= -1.6! C(o=-2.9!,f=-2.2!) USER MOD Set 2.1: A 80 MET CE :methyl 150:sc= -0.366 (180deg=-1.54!) USER MOD Set 2.2: A 89 CYS SG : rot 180:sc= 0.0392 USER MOD Single : A 66 SER OG : rot 55:sc= 0.802 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.0206 X(o=-0.021,f=-0.0061) USER MOD Single : A 72 SER OG : rot 35:sc= 0.224 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 LYS NZ :NH3+ 175:sc= 1.18 (180deg=1.12) USER MOD Single : A 79 CYS SG : rot -18:sc= -0.155 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.064) USER MOD Single : A 90 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 ASN : amide:sc= 0.993 K(o=0.99,f=-0.07) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 107 THR OG1 : rot 180:sc= -0.0218 USER MOD Single : A 111 TYR OH : rot -127:sc= 0.0862 USER MOD Single : A 113 ASN : amide:sc= 1.24 K(o=1.2,f=-2.8!) USER MOD Single : A 123 LYS NZ :NH3+ -145:sc= 1.21 (180deg=0.302) USER MOD Single : A1129 DA2 NH2 :NH3+ -91:sc= -0.34 (180deg=-4.36!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 65 17.554 -3.841 1.012 1.00 0.00 N ATOM 2 CA ALA A 65 16.598 -3.612 -0.061 1.00 0.00 C ATOM 3 C ALA A 65 16.985 -4.409 -1.282 1.00 0.00 C ATOM 4 O ALA A 65 17.788 -3.963 -2.097 1.00 0.00 O ATOM 5 CB ALA A 65 16.473 -2.132 -0.403 1.00 0.00 C ATOM 0 HA ALA A 65 15.621 -3.947 0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 65 15.750 -2.005 -1.208 1.00 0.00 H new ATOM 0 HB2 ALA A 65 16.137 -1.582 0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 65 17.442 -1.749 -0.722 1.00 0.00 H new ATOM 13 N SER A 66 16.455 -5.605 -1.380 1.00 0.00 N ATOM 14 CA SER A 66 16.698 -6.457 -2.511 1.00 0.00 C ATOM 15 C SER A 66 15.943 -5.861 -3.692 1.00 0.00 C ATOM 16 O SER A 66 16.431 -5.814 -4.823 1.00 0.00 O ATOM 17 CB SER A 66 16.214 -7.863 -2.177 1.00 0.00 C ATOM 18 OG SER A 66 16.779 -8.300 -0.931 1.00 0.00 O ATOM 0 H SER A 66 15.842 -6.012 -0.674 1.00 0.00 H new ATOM 0 HA SER A 66 17.757 -6.524 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 66 15.126 -7.876 -2.115 1.00 0.00 H new ATOM 0 HB3 SER A 66 16.496 -8.551 -2.974 1.00 0.00 H new ATOM 0 HG SER A 66 16.572 -7.646 -0.231 1.00 0.00 H new ATOM 24 N THR A 67 14.770 -5.375 -3.389 1.00 0.00 N ATOM 25 CA THR A 67 13.993 -4.625 -4.297 1.00 0.00 C ATOM 26 C THR A 67 14.165 -3.166 -3.893 1.00 0.00 C ATOM 27 O THR A 67 13.796 -2.784 -2.777 1.00 0.00 O ATOM 28 CB THR A 67 12.518 -5.031 -4.186 1.00 0.00 C ATOM 29 OG1 THR A 67 12.405 -6.458 -4.376 1.00 0.00 O ATOM 30 CG2 THR A 67 11.674 -4.312 -5.230 1.00 0.00 C ATOM 0 H THR A 67 14.330 -5.501 -2.477 1.00 0.00 H new ATOM 0 HA THR A 67 14.306 -4.794 -5.327 1.00 0.00 H new ATOM 0 HB THR A 67 12.152 -4.752 -3.198 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.465 -6.724 -4.304 1.00 0.00 H new ATOM 0 HG21 THR A 67 10.633 -4.618 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 67 11.752 -3.235 -5.082 1.00 0.00 H new ATOM 0 HG23 THR A 67 12.033 -4.568 -6.227 1.00 0.00 H new ATOM 38 N GLN A 68 14.798 -2.398 -4.743 1.00 0.00 N ATOM 39 CA GLN A 68 15.058 -1.005 -4.475 1.00 0.00 C ATOM 40 C GLN A 68 13.760 -0.213 -4.570 1.00 0.00 C ATOM 41 O GLN A 68 13.108 -0.220 -5.626 1.00 0.00 O ATOM 42 CB GLN A 68 16.094 -0.455 -5.460 1.00 0.00 C ATOM 43 CG GLN A 68 16.515 0.978 -5.175 1.00 0.00 C ATOM 44 CD GLN A 68 17.549 1.510 -6.149 1.00 0.00 C ATOM 45 OE1 GLN A 68 18.383 0.649 -6.669 1.00 0.00 O flip ATOM 46 NE2 GLN A 68 17.594 2.705 -6.422 1.00 0.00 N flip ATOM 0 H GLN A 68 15.149 -2.722 -5.644 1.00 0.00 H new ATOM 0 HA GLN A 68 15.461 -0.907 -3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.977 -1.094 -5.438 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.686 -0.510 -6.469 1.00 0.00 H new ATOM 0 HG2 GLN A 68 15.635 1.620 -5.206 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.917 1.036 -4.163 1.00 0.00 H new ATOM 0 HE21 GLN A 68 16.928 3.350 -5.998 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.298 3.053 -7.073 1.00 0.00 H new ATOM 55 N PRO A 69 13.344 0.437 -3.462 1.00 0.00 N ATOM 56 CA PRO A 69 12.115 1.232 -3.415 1.00 0.00 C ATOM 57 C PRO A 69 12.073 2.292 -4.496 1.00 0.00 C ATOM 58 O PRO A 69 13.044 3.029 -4.709 1.00 0.00 O ATOM 59 CB PRO A 69 12.196 1.901 -2.047 1.00 0.00 C ATOM 60 CG PRO A 69 12.958 0.935 -1.238 1.00 0.00 C ATOM 61 CD PRO A 69 14.017 0.418 -2.149 1.00 0.00 C ATOM 0 HA PRO A 69 11.227 0.620 -3.570 1.00 0.00 H new ATOM 0 HB2 PRO A 69 12.700 2.866 -2.101 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.206 2.082 -1.629 1.00 0.00 H new ATOM 0 HG2 PRO A 69 13.392 1.412 -0.359 1.00 0.00 H new ATOM 0 HG3 PRO A 69 12.318 0.129 -0.880 1.00 0.00 H new ATOM 0 HD2 PRO A 69 14.905 1.050 -2.139 1.00 0.00 H new ATOM 0 HD3 PRO A 69 14.337 -0.586 -1.871 1.00 0.00 H new ATOM 69 N THR A 70 10.957 2.378 -5.153 1.00 0.00 N ATOM 70 CA THR A 70 10.779 3.341 -6.204 1.00 0.00 C ATOM 71 C THR A 70 10.183 4.633 -5.641 1.00 0.00 C ATOM 72 O THR A 70 10.270 5.689 -6.260 1.00 0.00 O ATOM 73 CB THR A 70 9.871 2.769 -7.351 1.00 0.00 C ATOM 74 OG1 THR A 70 9.834 3.675 -8.467 1.00 0.00 O ATOM 75 CG2 THR A 70 8.440 2.525 -6.867 1.00 0.00 C ATOM 0 H THR A 70 10.145 1.786 -4.979 1.00 0.00 H new ATOM 0 HA THR A 70 11.757 3.561 -6.632 1.00 0.00 H new ATOM 0 HB THR A 70 10.307 1.819 -7.659 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.265 3.302 -9.172 1.00 0.00 H new ATOM 0 HG21 THR A 70 7.841 2.129 -7.687 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.451 1.807 -6.047 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.008 3.464 -6.522 1.00 0.00 H new ATOM 83 N HIS A 71 9.610 4.543 -4.469 1.00 0.00 N ATOM 84 CA HIS A 71 8.940 5.655 -3.860 1.00 0.00 C ATOM 85 C HIS A 71 9.256 5.601 -2.373 1.00 0.00 C ATOM 86 O HIS A 71 9.310 4.507 -1.806 1.00 0.00 O ATOM 87 CB HIS A 71 7.428 5.497 -4.108 1.00 0.00 C ATOM 88 CG HIS A 71 6.588 6.714 -3.849 1.00 0.00 C ATOM 89 ND1 HIS A 71 5.664 7.196 -4.745 1.00 0.00 N ATOM 90 CD2 HIS A 71 6.495 7.510 -2.757 1.00 0.00 C ATOM 91 CE1 HIS A 71 5.055 8.236 -4.191 1.00 0.00 C ATOM 92 NE2 HIS A 71 5.521 8.478 -2.977 1.00 0.00 N ATOM 0 H HIS A 71 9.597 3.690 -3.910 1.00 0.00 H new ATOM 0 HA HIS A 71 9.261 6.612 -4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.280 5.191 -5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.060 4.685 -3.480 1.00 0.00 H new ATOM 0 HD2 HIS A 71 7.084 7.409 -1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.277 8.812 -4.670 1.00 0.00 H new ATOM 0 HE2 HIS A 71 5.228 9.217 -2.338 1.00 0.00 H new ATOM 100 N SER A 72 9.500 6.738 -1.761 1.00 0.00 N ATOM 101 CA SER A 72 9.802 6.782 -0.357 1.00 0.00 C ATOM 102 C SER A 72 8.525 6.884 0.456 1.00 0.00 C ATOM 103 O SER A 72 7.812 7.901 0.406 1.00 0.00 O ATOM 104 CB SER A 72 10.753 7.939 -0.063 1.00 0.00 C ATOM 105 OG SER A 72 10.245 9.155 -0.602 1.00 0.00 O ATOM 0 H SER A 72 9.494 7.648 -2.222 1.00 0.00 H new ATOM 0 HA SER A 72 10.301 5.857 -0.068 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.888 8.041 1.014 1.00 0.00 H new ATOM 0 HB3 SER A 72 11.734 7.728 -0.489 1.00 0.00 H new ATOM 0 HG SER A 72 9.268 9.161 -0.531 1.00 0.00 H new ATOM 111 N TRP A 73 8.225 5.839 1.151 1.00 0.00 N ATOM 112 CA TRP A 73 7.053 5.756 1.958 1.00 0.00 C ATOM 113 C TRP A 73 7.397 5.771 3.429 1.00 0.00 C ATOM 114 O TRP A 73 8.511 5.402 3.817 1.00 0.00 O ATOM 115 CB TRP A 73 6.249 4.519 1.597 1.00 0.00 C ATOM 116 CG TRP A 73 5.590 4.629 0.264 1.00 0.00 C ATOM 117 CD1 TRP A 73 5.898 3.957 -0.885 1.00 0.00 C ATOM 118 CD2 TRP A 73 4.517 5.505 -0.060 1.00 0.00 C ATOM 119 NE1 TRP A 73 5.048 4.347 -1.891 1.00 0.00 N ATOM 120 CE2 TRP A 73 4.197 5.299 -1.406 1.00 0.00 C ATOM 121 CE3 TRP A 73 3.786 6.442 0.676 1.00 0.00 C ATOM 122 CZ2 TRP A 73 3.182 5.994 -2.036 1.00 0.00 C ATOM 123 CZ3 TRP A 73 2.785 7.130 0.051 1.00 0.00 C ATOM 124 CH2 TRP A 73 2.492 6.903 -1.292 1.00 0.00 C ATOM 0 H TRP A 73 8.802 4.998 1.175 1.00 0.00 H new ATOM 0 HA TRP A 73 6.440 6.635 1.758 1.00 0.00 H new ATOM 0 HB2 TRP A 73 6.906 3.649 1.602 1.00 0.00 H new ATOM 0 HB3 TRP A 73 5.490 4.349 2.360 1.00 0.00 H new ATOM 0 HD1 TRP A 73 6.690 3.230 -0.987 1.00 0.00 H new ATOM 0 HE1 TRP A 73 5.052 3.985 -2.845 1.00 0.00 H new ATOM 0 HE3 TRP A 73 4.008 6.618 1.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 2.945 5.823 -3.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 2.213 7.860 0.605 1.00 0.00 H new ATOM 0 HH2 TRP A 73 1.695 7.464 -1.757 1.00 0.00 H new ATOM 135 N LYS A 74 6.481 6.260 4.234 1.00 0.00 N ATOM 136 CA LYS A 74 6.663 6.287 5.665 1.00 0.00 C ATOM 137 C LYS A 74 5.498 5.584 6.339 1.00 0.00 C ATOM 138 O LYS A 74 4.391 5.527 5.784 1.00 0.00 O ATOM 139 CB LYS A 74 6.753 7.718 6.185 1.00 0.00 C ATOM 140 CG LYS A 74 5.495 8.534 5.947 1.00 0.00 C ATOM 141 CD LYS A 74 5.597 9.925 6.517 1.00 0.00 C ATOM 142 CE LYS A 74 5.717 9.908 8.027 1.00 0.00 C ATOM 143 NZ LYS A 74 5.736 11.271 8.587 1.00 0.00 N ATOM 0 H LYS A 74 5.593 6.648 3.916 1.00 0.00 H new ATOM 0 HA LYS A 74 7.597 5.776 5.897 1.00 0.00 H new ATOM 0 HB2 LYS A 74 6.963 7.694 7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.595 8.217 5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 74 5.303 8.596 4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 74 4.643 8.022 6.395 1.00 0.00 H new ATOM 0 HD2 LYS A 74 6.463 10.430 6.089 1.00 0.00 H new ATOM 0 HD3 LYS A 74 4.718 10.501 6.229 1.00 0.00 H new ATOM 0 HE2 LYS A 74 4.882 9.351 8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 74 6.629 9.384 8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 5.819 11.220 9.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 6.547 11.794 8.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 4.855 11.762 8.334 1.00 0.00 H new ATOM 157 N VAL A 75 5.749 5.014 7.482 1.00 0.00 N ATOM 158 CA VAL A 75 4.705 4.386 8.272 1.00 0.00 C ATOM 159 C VAL A 75 3.689 5.443 8.737 1.00 0.00 C ATOM 160 O VAL A 75 4.076 6.526 9.194 1.00 0.00 O ATOM 161 CB VAL A 75 5.292 3.600 9.484 1.00 0.00 C ATOM 162 CG1 VAL A 75 4.190 3.007 10.354 1.00 0.00 C ATOM 163 CG2 VAL A 75 6.222 2.495 8.994 1.00 0.00 C ATOM 0 H VAL A 75 6.678 4.966 7.901 1.00 0.00 H new ATOM 0 HA VAL A 75 4.192 3.660 7.641 1.00 0.00 H new ATOM 0 HB VAL A 75 5.858 4.304 10.094 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.637 2.467 11.189 1.00 0.00 H new ATOM 0 HG12 VAL A 75 3.558 3.808 10.737 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.586 2.322 9.759 1.00 0.00 H new ATOM 0 HG21 VAL A 75 6.626 1.953 9.849 1.00 0.00 H new ATOM 0 HG22 VAL A 75 5.666 1.806 8.358 1.00 0.00 H new ATOM 0 HG23 VAL A 75 7.040 2.934 8.424 1.00 0.00 H new ATOM 173 N GLY A 76 2.415 5.139 8.591 1.00 0.00 N ATOM 174 CA GLY A 76 1.376 6.045 9.005 1.00 0.00 C ATOM 175 C GLY A 76 1.081 7.084 7.960 1.00 0.00 C ATOM 176 O GLY A 76 0.722 8.220 8.285 1.00 0.00 O ATOM 0 H GLY A 76 2.079 4.265 8.186 1.00 0.00 H new ATOM 0 HA2 GLY A 76 0.469 5.481 9.221 1.00 0.00 H new ATOM 0 HA3 GLY A 76 1.673 6.537 9.931 1.00 0.00 H new ATOM 180 N ASP A 77 1.236 6.718 6.707 1.00 0.00 N ATOM 181 CA ASP A 77 0.988 7.662 5.627 1.00 0.00 C ATOM 182 C ASP A 77 -0.212 7.222 4.834 1.00 0.00 C ATOM 183 O ASP A 77 -0.628 6.058 4.912 1.00 0.00 O ATOM 184 CB ASP A 77 2.161 7.719 4.665 1.00 0.00 C ATOM 185 CG ASP A 77 2.311 9.092 4.005 1.00 0.00 C ATOM 186 OD1 ASP A 77 1.397 9.924 4.136 1.00 0.00 O ATOM 187 OD2 ASP A 77 3.361 9.375 3.369 1.00 0.00 O ATOM 0 H ASP A 77 1.528 5.788 6.408 1.00 0.00 H new ATOM 0 HA ASP A 77 0.831 8.640 6.081 1.00 0.00 H new ATOM 0 HB2 ASP A 77 3.078 7.475 5.201 1.00 0.00 H new ATOM 0 HB3 ASP A 77 2.031 6.961 3.893 1.00 0.00 H new ATOM 192 N LYS A 78 -0.721 8.118 4.042 1.00 0.00 N ATOM 193 CA LYS A 78 -1.804 7.844 3.165 1.00 0.00 C ATOM 194 C LYS A 78 -1.232 7.540 1.823 1.00 0.00 C ATOM 195 O LYS A 78 -0.401 8.290 1.302 1.00 0.00 O ATOM 196 CB LYS A 78 -2.705 9.055 3.020 1.00 0.00 C ATOM 197 CG LYS A 78 -3.555 9.418 4.214 1.00 0.00 C ATOM 198 CD LYS A 78 -4.879 8.636 4.304 1.00 0.00 C ATOM 199 CE LYS A 78 -4.741 7.221 4.836 1.00 0.00 C ATOM 200 NZ LYS A 78 -6.078 6.667 5.176 1.00 0.00 N ATOM 0 H LYS A 78 -0.383 9.079 3.992 1.00 0.00 H new ATOM 0 HA LYS A 78 -2.386 7.014 3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -2.082 9.914 2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -3.367 8.886 2.171 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -2.979 9.243 5.123 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -3.777 10.485 4.178 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.568 9.186 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -5.330 8.595 3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -4.257 6.590 4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -4.103 7.218 5.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.979 5.671 5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -6.489 7.211 5.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.702 6.731 4.346 1.00 0.00 H new ATOM 214 N CYS A 79 -1.661 6.489 1.265 1.00 0.00 N ATOM 215 CA CYS A 79 -1.251 6.113 -0.034 1.00 0.00 C ATOM 216 C CYS A 79 -2.418 5.471 -0.703 1.00 0.00 C ATOM 217 O CYS A 79 -3.490 5.341 -0.093 1.00 0.00 O ATOM 218 CB CYS A 79 -0.089 5.135 0.058 1.00 0.00 C ATOM 219 SG CYS A 79 -0.457 3.662 1.046 1.00 0.00 S ATOM 0 H CYS A 79 -2.322 5.845 1.699 1.00 0.00 H new ATOM 0 HA CYS A 79 -0.919 6.980 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 79 0.195 4.826 -0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 79 0.772 5.646 0.490 1.00 0.00 H new ATOM 0 HG CYS A 79 -1.499 3.888 1.790 1.00 0.00 H new ATOM 225 N MET A 80 -2.265 5.118 -1.921 1.00 0.00 N ATOM 226 CA MET A 80 -3.264 4.381 -2.589 1.00 0.00 C ATOM 227 C MET A 80 -2.659 3.079 -2.957 1.00 0.00 C ATOM 228 O MET A 80 -1.567 3.042 -3.501 1.00 0.00 O ATOM 229 CB MET A 80 -3.794 5.103 -3.820 1.00 0.00 C ATOM 230 CG MET A 80 -4.339 6.489 -3.526 1.00 0.00 C ATOM 231 SD MET A 80 -5.449 7.082 -4.801 1.00 0.00 S ATOM 232 CE MET A 80 -6.746 5.853 -4.634 1.00 0.00 C ATOM 0 H MET A 80 -1.442 5.332 -2.484 1.00 0.00 H new ATOM 0 HA MET A 80 -4.126 4.248 -1.935 1.00 0.00 H new ATOM 0 HB2 MET A 80 -2.993 5.185 -4.555 1.00 0.00 H new ATOM 0 HB3 MET A 80 -4.582 4.501 -4.273 1.00 0.00 H new ATOM 0 HG2 MET A 80 -4.865 6.473 -2.571 1.00 0.00 H new ATOM 0 HG3 MET A 80 -3.508 7.187 -3.421 1.00 0.00 H new ATOM 0 HE1 MET A 80 -7.704 6.295 -4.909 1.00 0.00 H new ATOM 0 HE2 MET A 80 -6.534 5.009 -5.290 1.00 0.00 H new ATOM 0 HE3 MET A 80 -6.789 5.508 -3.601 1.00 0.00 H new ATOM 242 N ALA A 81 -3.329 2.034 -2.650 1.00 0.00 N ATOM 243 CA ALA A 81 -2.811 0.732 -2.877 1.00 0.00 C ATOM 244 C ALA A 81 -3.714 -0.019 -3.786 1.00 0.00 C ATOM 245 O ALA A 81 -4.922 0.223 -3.813 1.00 0.00 O ATOM 246 CB ALA A 81 -2.657 -0.006 -1.565 1.00 0.00 C ATOM 0 H ALA A 81 -4.259 2.053 -2.231 1.00 0.00 H new ATOM 0 HA ALA A 81 -1.830 0.818 -3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.259 -1.003 -1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -1.972 0.542 -0.918 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.629 -0.089 -1.078 1.00 0.00 H new ATOM 252 N VAL A 82 -3.139 -0.894 -4.532 1.00 0.00 N ATOM 253 CA VAL A 82 -3.868 -1.736 -5.419 1.00 0.00 C ATOM 254 C VAL A 82 -4.352 -2.944 -4.649 1.00 0.00 C ATOM 255 O VAL A 82 -3.552 -3.691 -4.105 1.00 0.00 O ATOM 256 CB VAL A 82 -2.980 -2.164 -6.610 1.00 0.00 C ATOM 257 CG1 VAL A 82 -3.700 -3.143 -7.515 1.00 0.00 C ATOM 258 CG2 VAL A 82 -2.552 -0.935 -7.392 1.00 0.00 C ATOM 0 H VAL A 82 -2.131 -1.049 -4.545 1.00 0.00 H new ATOM 0 HA VAL A 82 -4.724 -1.195 -5.823 1.00 0.00 H new ATOM 0 HB VAL A 82 -2.098 -2.670 -6.217 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -3.047 -3.423 -8.341 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -3.968 -4.034 -6.947 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -4.604 -2.678 -7.908 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -1.926 -1.238 -8.231 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -3.435 -0.416 -7.766 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -1.988 -0.268 -6.741 1.00 0.00 H new ATOM 268 N TRP A 83 -5.653 -3.092 -4.564 1.00 0.00 N ATOM 269 CA TRP A 83 -6.262 -4.198 -3.873 1.00 0.00 C ATOM 270 C TRP A 83 -5.934 -5.455 -4.620 1.00 0.00 C ATOM 271 O TRP A 83 -6.226 -5.548 -5.792 1.00 0.00 O ATOM 272 CB TRP A 83 -7.782 -4.011 -3.827 1.00 0.00 C ATOM 273 CG TRP A 83 -8.498 -4.955 -2.914 1.00 0.00 C ATOM 274 CD1 TRP A 83 -7.972 -5.582 -1.836 1.00 0.00 C ATOM 275 CD2 TRP A 83 -9.881 -5.338 -2.962 1.00 0.00 C ATOM 276 NE1 TRP A 83 -8.922 -6.333 -1.212 1.00 0.00 N ATOM 277 CE2 TRP A 83 -10.105 -6.194 -1.872 1.00 0.00 C ATOM 278 CE3 TRP A 83 -10.952 -5.042 -3.812 1.00 0.00 C ATOM 279 CZ2 TRP A 83 -11.344 -6.753 -1.607 1.00 0.00 C ATOM 280 CZ3 TRP A 83 -12.183 -5.601 -3.543 1.00 0.00 C ATOM 281 CH2 TRP A 83 -12.368 -6.446 -2.448 1.00 0.00 C ATOM 0 H TRP A 83 -6.322 -2.442 -4.977 1.00 0.00 H new ATOM 0 HA TRP A 83 -5.885 -4.254 -2.852 1.00 0.00 H new ATOM 0 HB2 TRP A 83 -8.000 -2.989 -3.516 1.00 0.00 H new ATOM 0 HB3 TRP A 83 -8.180 -4.129 -4.835 1.00 0.00 H new ATOM 0 HD1 TRP A 83 -6.944 -5.499 -1.516 1.00 0.00 H new ATOM 0 HE1 TRP A 83 -8.771 -6.908 -0.383 1.00 0.00 H new ATOM 0 HE3 TRP A 83 -10.817 -4.389 -4.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 83 -11.492 -7.410 -0.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 83 -13.019 -5.381 -4.191 1.00 0.00 H new ATOM 0 HH2 TRP A 83 -13.346 -6.866 -2.264 1.00 0.00 H new ATOM 292 N SER A 84 -5.361 -6.409 -3.947 1.00 0.00 N ATOM 293 CA SER A 84 -4.944 -7.655 -4.561 1.00 0.00 C ATOM 294 C SER A 84 -6.149 -8.416 -5.156 1.00 0.00 C ATOM 295 O SER A 84 -6.019 -9.147 -6.148 1.00 0.00 O ATOM 296 CB SER A 84 -4.222 -8.520 -3.516 1.00 0.00 C ATOM 297 OG SER A 84 -3.678 -9.693 -4.088 1.00 0.00 O ATOM 0 H SER A 84 -5.164 -6.353 -2.948 1.00 0.00 H new ATOM 0 HA SER A 84 -4.261 -7.431 -5.381 1.00 0.00 H new ATOM 0 HB2 SER A 84 -3.425 -7.939 -3.052 1.00 0.00 H new ATOM 0 HB3 SER A 84 -4.920 -8.792 -2.725 1.00 0.00 H new ATOM 0 HG SER A 84 -3.226 -10.216 -3.394 1.00 0.00 H new ATOM 303 N GLU A 85 -7.319 -8.177 -4.595 1.00 0.00 N ATOM 304 CA GLU A 85 -8.514 -8.895 -4.994 1.00 0.00 C ATOM 305 C GLU A 85 -9.141 -8.358 -6.262 1.00 0.00 C ATOM 306 O GLU A 85 -9.628 -9.131 -7.079 1.00 0.00 O ATOM 307 CB GLU A 85 -9.526 -8.865 -3.890 1.00 0.00 C ATOM 308 CG GLU A 85 -9.075 -9.559 -2.633 1.00 0.00 C ATOM 309 CD GLU A 85 -8.910 -11.034 -2.826 1.00 0.00 C ATOM 310 OE1 GLU A 85 -9.891 -11.771 -2.662 1.00 0.00 O ATOM 311 OE2 GLU A 85 -7.803 -11.487 -3.154 1.00 0.00 O ATOM 0 H GLU A 85 -7.467 -7.488 -3.858 1.00 0.00 H new ATOM 0 HA GLU A 85 -8.201 -9.919 -5.199 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -9.763 -7.827 -3.656 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -10.447 -9.331 -4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -8.129 -9.130 -2.303 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -9.801 -9.378 -1.840 1.00 0.00 H new ATOM 318 N ASP A 86 -9.173 -7.055 -6.425 1.00 0.00 N ATOM 319 CA ASP A 86 -9.834 -6.508 -7.617 1.00 0.00 C ATOM 320 C ASP A 86 -8.862 -5.792 -8.515 1.00 0.00 C ATOM 321 O ASP A 86 -9.151 -5.510 -9.678 1.00 0.00 O ATOM 322 CB ASP A 86 -10.993 -5.594 -7.243 1.00 0.00 C ATOM 323 CG ASP A 86 -11.931 -5.342 -8.409 1.00 0.00 C ATOM 324 OD1 ASP A 86 -12.718 -6.246 -8.751 1.00 0.00 O ATOM 325 OD2 ASP A 86 -11.931 -4.248 -8.972 1.00 0.00 O ATOM 0 H ASP A 86 -8.772 -6.369 -5.786 1.00 0.00 H new ATOM 0 HA ASP A 86 -10.237 -7.355 -8.171 1.00 0.00 H new ATOM 0 HB2 ASP A 86 -11.552 -6.039 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -10.601 -4.643 -6.884 1.00 0.00 H new ATOM 330 N GLY A 87 -7.706 -5.490 -7.986 1.00 0.00 N ATOM 331 CA GLY A 87 -6.678 -4.853 -8.789 1.00 0.00 C ATOM 332 C GLY A 87 -6.878 -3.360 -8.936 1.00 0.00 C ATOM 333 O GLY A 87 -6.178 -2.709 -9.704 1.00 0.00 O ATOM 0 H GLY A 87 -7.448 -5.669 -7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -5.704 -5.040 -8.336 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -6.663 -5.310 -9.778 1.00 0.00 H new ATOM 337 N GLN A 88 -7.839 -2.816 -8.229 1.00 0.00 N ATOM 338 CA GLN A 88 -8.081 -1.378 -8.292 1.00 0.00 C ATOM 339 C GLN A 88 -7.377 -0.682 -7.152 1.00 0.00 C ATOM 340 O GLN A 88 -7.023 -1.322 -6.158 1.00 0.00 O ATOM 341 CB GLN A 88 -9.566 -1.053 -8.245 1.00 0.00 C ATOM 342 CG GLN A 88 -10.387 -1.700 -9.340 1.00 0.00 C ATOM 343 CD GLN A 88 -9.881 -1.411 -10.737 1.00 0.00 C ATOM 344 OE1 GLN A 88 -10.263 -0.425 -11.358 1.00 0.00 O ATOM 345 NE2 GLN A 88 -9.067 -2.287 -11.270 1.00 0.00 N ATOM 0 H GLN A 88 -8.464 -3.331 -7.609 1.00 0.00 H new ATOM 0 HA GLN A 88 -7.686 -1.022 -9.243 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -9.963 -1.365 -7.279 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -9.690 0.028 -8.306 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -10.398 -2.779 -9.184 1.00 0.00 H new ATOM 0 HG3 GLN A 88 -11.418 -1.356 -9.259 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -8.766 -3.098 -10.730 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -8.734 -2.158 -12.226 1.00 0.00 H new ATOM 354 N CYS A 89 -7.185 0.600 -7.282 1.00 0.00 N ATOM 355 CA CYS A 89 -6.525 1.364 -6.263 1.00 0.00 C ATOM 356 C CYS A 89 -7.530 1.919 -5.267 1.00 0.00 C ATOM 357 O CYS A 89 -8.633 2.368 -5.637 1.00 0.00 O ATOM 358 CB CYS A 89 -5.655 2.477 -6.869 1.00 0.00 C ATOM 359 SG CYS A 89 -6.535 3.641 -7.935 1.00 0.00 S ATOM 0 H CYS A 89 -7.480 1.143 -8.094 1.00 0.00 H new ATOM 0 HA CYS A 89 -5.857 0.694 -5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -5.187 3.034 -6.057 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -4.852 2.017 -7.444 1.00 0.00 H new ATOM 0 HG CYS A 89 -5.702 4.532 -8.385 1.00 0.00 H new ATOM 365 N TYR A 90 -7.174 1.822 -4.021 1.00 0.00 N ATOM 366 CA TYR A 90 -7.979 2.290 -2.918 1.00 0.00 C ATOM 367 C TYR A 90 -7.091 3.014 -1.936 1.00 0.00 C ATOM 368 O TYR A 90 -5.876 2.793 -1.933 1.00 0.00 O ATOM 369 CB TYR A 90 -8.670 1.121 -2.229 1.00 0.00 C ATOM 370 CG TYR A 90 -9.693 0.416 -3.084 1.00 0.00 C ATOM 371 CD1 TYR A 90 -10.983 0.876 -3.149 1.00 0.00 C ATOM 372 CD2 TYR A 90 -9.361 -0.713 -3.816 1.00 0.00 C ATOM 373 CE1 TYR A 90 -11.927 0.237 -3.922 1.00 0.00 C ATOM 374 CE2 TYR A 90 -10.293 -1.360 -4.586 1.00 0.00 C ATOM 375 CZ TYR A 90 -11.573 -0.885 -4.636 1.00 0.00 C ATOM 376 OH TYR A 90 -12.507 -1.535 -5.402 1.00 0.00 O ATOM 0 H TYR A 90 -6.291 1.404 -3.729 1.00 0.00 H new ATOM 0 HA TYR A 90 -8.746 2.968 -3.293 1.00 0.00 H new ATOM 0 HB2 TYR A 90 -7.915 0.400 -1.917 1.00 0.00 H new ATOM 0 HB3 TYR A 90 -9.157 1.484 -1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 90 -11.263 1.753 -2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 90 -8.350 -1.090 -3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 90 -12.938 0.614 -3.968 1.00 0.00 H new ATOM 0 HE2 TYR A 90 -10.017 -2.239 -5.149 1.00 0.00 H new ATOM 0 HH TYR A 90 -12.091 -2.306 -5.841 1.00 0.00 H new ATOM 386 N GLU A 91 -7.665 3.873 -1.121 1.00 0.00 N ATOM 387 CA GLU A 91 -6.885 4.629 -0.164 1.00 0.00 C ATOM 388 C GLU A 91 -6.476 3.713 0.975 1.00 0.00 C ATOM 389 O GLU A 91 -7.296 2.986 1.530 1.00 0.00 O ATOM 390 CB GLU A 91 -7.684 5.788 0.400 1.00 0.00 C ATOM 391 CG GLU A 91 -6.833 6.738 1.221 1.00 0.00 C ATOM 392 CD GLU A 91 -7.636 7.711 2.012 1.00 0.00 C ATOM 393 OE1 GLU A 91 -8.083 8.735 1.458 1.00 0.00 O ATOM 394 OE2 GLU A 91 -7.823 7.478 3.227 1.00 0.00 O ATOM 0 H GLU A 91 -8.667 4.065 -1.102 1.00 0.00 H new ATOM 0 HA GLU A 91 -6.007 5.028 -0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 91 -8.148 6.337 -0.419 1.00 0.00 H new ATOM 0 HB3 GLU A 91 -8.491 5.400 1.021 1.00 0.00 H new ATOM 0 HG2 GLU A 91 -6.205 6.160 1.899 1.00 0.00 H new ATOM 0 HG3 GLU A 91 -6.165 7.284 0.555 1.00 0.00 H new ATOM 401 N ALA A 92 -5.228 3.744 1.309 1.00 0.00 N ATOM 402 CA ALA A 92 -4.694 2.891 2.338 1.00 0.00 C ATOM 403 C ALA A 92 -3.659 3.613 3.170 1.00 0.00 C ATOM 404 O ALA A 92 -3.027 4.566 2.710 1.00 0.00 O ATOM 405 CB ALA A 92 -4.096 1.648 1.719 1.00 0.00 C ATOM 0 H ALA A 92 -4.541 4.362 0.878 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.512 2.605 3.000 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -3.694 1.008 2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -4.867 1.108 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -3.295 1.931 1.036 1.00 0.00 H new ATOM 411 N GLU A 93 -3.510 3.179 4.386 1.00 0.00 N ATOM 412 CA GLU A 93 -2.544 3.727 5.295 1.00 0.00 C ATOM 413 C GLU A 93 -1.492 2.681 5.610 1.00 0.00 C ATOM 414 O GLU A 93 -1.820 1.532 5.885 1.00 0.00 O ATOM 415 CB GLU A 93 -3.241 4.212 6.562 1.00 0.00 C ATOM 416 CG GLU A 93 -2.320 4.769 7.622 1.00 0.00 C ATOM 417 CD GLU A 93 -3.089 5.393 8.768 1.00 0.00 C ATOM 418 OE1 GLU A 93 -3.452 4.680 9.727 1.00 0.00 O ATOM 419 OE2 GLU A 93 -3.362 6.608 8.714 1.00 0.00 O ATOM 0 H GLU A 93 -4.065 2.421 4.782 1.00 0.00 H new ATOM 0 HA GLU A 93 -2.049 4.582 4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 93 -3.964 4.981 6.290 1.00 0.00 H new ATOM 0 HB3 GLU A 93 -3.804 3.382 6.990 1.00 0.00 H new ATOM 0 HG2 GLU A 93 -1.683 3.972 8.004 1.00 0.00 H new ATOM 0 HG3 GLU A 93 -1.663 5.516 7.176 1.00 0.00 H new ATOM 426 N ILE A 94 -0.247 3.072 5.527 1.00 0.00 N ATOM 427 CA ILE A 94 0.880 2.184 5.770 1.00 0.00 C ATOM 428 C ILE A 94 1.057 1.863 7.249 1.00 0.00 C ATOM 429 O ILE A 94 1.199 2.757 8.077 1.00 0.00 O ATOM 430 CB ILE A 94 2.169 2.800 5.216 1.00 0.00 C ATOM 431 CG1 ILE A 94 1.988 3.101 3.739 1.00 0.00 C ATOM 432 CG2 ILE A 94 3.355 1.864 5.432 1.00 0.00 C ATOM 433 CD1 ILE A 94 3.058 3.962 3.167 1.00 0.00 C ATOM 0 H ILE A 94 0.025 4.025 5.287 1.00 0.00 H new ATOM 0 HA ILE A 94 0.666 1.248 5.254 1.00 0.00 H new ATOM 0 HB ILE A 94 2.377 3.728 5.749 1.00 0.00 H new ATOM 0 HG12 ILE A 94 1.957 2.161 3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 94 1.024 3.589 3.592 1.00 0.00 H new ATOM 0 HG21 ILE A 94 4.259 2.323 5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 94 3.484 1.681 6.499 1.00 0.00 H new ATOM 0 HG23 ILE A 94 3.170 0.919 4.921 1.00 0.00 H new ATOM 0 HD11 ILE A 94 2.860 4.133 2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 94 3.076 4.917 3.692 1.00 0.00 H new ATOM 0 HD13 ILE A 94 4.023 3.467 3.281 1.00 0.00 H new ATOM 445 N GLU A 95 1.075 0.595 7.541 1.00 0.00 N ATOM 446 CA GLU A 95 1.242 0.066 8.880 1.00 0.00 C ATOM 447 C GLU A 95 2.687 -0.338 9.136 1.00 0.00 C ATOM 448 O GLU A 95 3.234 -0.105 10.220 1.00 0.00 O ATOM 449 CB GLU A 95 0.352 -1.147 9.026 1.00 0.00 C ATOM 450 CG GLU A 95 -1.114 -0.821 8.949 1.00 0.00 C ATOM 451 CD GLU A 95 -1.628 -0.172 10.212 1.00 0.00 C ATOM 452 OE1 GLU A 95 -1.902 -0.895 11.196 1.00 0.00 O ATOM 453 OE2 GLU A 95 -1.778 1.061 10.252 1.00 0.00 O ATOM 0 H GLU A 95 0.971 -0.132 6.834 1.00 0.00 H new ATOM 0 HA GLU A 95 0.973 0.837 9.602 1.00 0.00 H new ATOM 0 HB2 GLU A 95 0.599 -1.866 8.245 1.00 0.00 H new ATOM 0 HB3 GLU A 95 0.560 -1.629 9.981 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.291 -0.156 8.104 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -1.677 -1.735 8.759 1.00 0.00 H new ATOM 460 N GLU A 96 3.303 -0.933 8.147 1.00 0.00 N ATOM 461 CA GLU A 96 4.633 -1.416 8.269 1.00 0.00 C ATOM 462 C GLU A 96 5.303 -1.333 6.918 1.00 0.00 C ATOM 463 O GLU A 96 4.634 -1.441 5.901 1.00 0.00 O ATOM 464 CB GLU A 96 4.589 -2.871 8.742 1.00 0.00 C ATOM 465 CG GLU A 96 5.941 -3.514 8.849 1.00 0.00 C ATOM 466 CD GLU A 96 6.818 -2.853 9.888 1.00 0.00 C ATOM 467 OE1 GLU A 96 7.418 -1.777 9.608 1.00 0.00 O ATOM 468 OE2 GLU A 96 6.905 -3.369 11.007 1.00 0.00 O ATOM 0 H GLU A 96 2.883 -1.092 7.231 1.00 0.00 H new ATOM 0 HA GLU A 96 5.193 -0.820 8.990 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.099 -2.912 9.715 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.975 -3.449 8.051 1.00 0.00 H new ATOM 0 HG2 GLU A 96 5.819 -4.568 9.099 1.00 0.00 H new ATOM 0 HG3 GLU A 96 6.437 -3.471 7.880 1.00 0.00 H new ATOM 475 N ILE A 97 6.589 -1.120 6.911 1.00 0.00 N ATOM 476 CA ILE A 97 7.358 -1.087 5.695 1.00 0.00 C ATOM 477 C ILE A 97 8.439 -2.141 5.769 1.00 0.00 C ATOM 478 O ILE A 97 9.138 -2.253 6.778 1.00 0.00 O ATOM 479 CB ILE A 97 8.012 0.299 5.470 1.00 0.00 C ATOM 480 CG1 ILE A 97 6.934 1.367 5.376 1.00 0.00 C ATOM 481 CG2 ILE A 97 8.882 0.305 4.202 1.00 0.00 C ATOM 482 CD1 ILE A 97 7.474 2.758 5.279 1.00 0.00 C ATOM 0 H ILE A 97 7.139 -0.963 7.755 1.00 0.00 H new ATOM 0 HA ILE A 97 6.685 -1.282 4.860 1.00 0.00 H new ATOM 0 HB ILE A 97 8.660 0.515 6.319 1.00 0.00 H new ATOM 0 HG12 ILE A 97 6.311 1.167 4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 97 6.288 1.297 6.251 1.00 0.00 H new ATOM 0 HG21 ILE A 97 9.327 1.291 4.071 1.00 0.00 H new ATOM 0 HG22 ILE A 97 9.672 -0.440 4.299 1.00 0.00 H new ATOM 0 HG23 ILE A 97 8.264 0.068 3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 97 6.647 3.466 5.215 1.00 0.00 H new ATOM 0 HD12 ILE A 97 8.073 2.978 6.163 1.00 0.00 H new ATOM 0 HD13 ILE A 97 8.096 2.846 4.388 1.00 0.00 H new ATOM 494 N ASP A 98 8.557 -2.920 4.735 1.00 0.00 N ATOM 495 CA ASP A 98 9.592 -3.904 4.632 1.00 0.00 C ATOM 496 C ASP A 98 10.457 -3.472 3.479 1.00 0.00 C ATOM 497 O ASP A 98 10.153 -3.762 2.312 1.00 0.00 O ATOM 498 CB ASP A 98 9.005 -5.301 4.351 1.00 0.00 C ATOM 499 CG ASP A 98 10.047 -6.399 4.343 1.00 0.00 C ATOM 500 OD1 ASP A 98 10.873 -6.447 3.430 1.00 0.00 O ATOM 501 OD2 ASP A 98 10.030 -7.258 5.254 1.00 0.00 O ATOM 0 H ASP A 98 7.930 -2.889 3.931 1.00 0.00 H new ATOM 0 HA ASP A 98 10.154 -3.976 5.563 1.00 0.00 H new ATOM 0 HB2 ASP A 98 8.253 -5.530 5.106 1.00 0.00 H new ATOM 0 HB3 ASP A 98 8.496 -5.286 3.387 1.00 0.00 H new ATOM 506 N GLU A 99 11.469 -2.691 3.790 1.00 0.00 N ATOM 507 CA GLU A 99 12.367 -2.158 2.786 1.00 0.00 C ATOM 508 C GLU A 99 13.202 -3.229 2.103 1.00 0.00 C ATOM 509 O GLU A 99 13.705 -3.012 1.010 1.00 0.00 O ATOM 510 CB GLU A 99 13.240 -1.037 3.334 1.00 0.00 C ATOM 511 CG GLU A 99 14.017 -1.399 4.577 1.00 0.00 C ATOM 512 CD GLU A 99 15.009 -0.349 4.960 1.00 0.00 C ATOM 513 OE1 GLU A 99 14.608 0.732 5.436 1.00 0.00 O ATOM 514 OE2 GLU A 99 16.220 -0.580 4.774 1.00 0.00 O ATOM 0 H GLU A 99 11.693 -2.408 4.744 1.00 0.00 H new ATOM 0 HA GLU A 99 11.726 -1.729 2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 99 13.942 -0.728 2.559 1.00 0.00 H new ATOM 0 HB3 GLU A 99 12.609 -0.176 3.553 1.00 0.00 H new ATOM 0 HG2 GLU A 99 13.323 -1.556 5.402 1.00 0.00 H new ATOM 0 HG3 GLU A 99 14.537 -2.343 4.414 1.00 0.00 H new ATOM 521 N GLU A 100 13.341 -4.384 2.737 1.00 0.00 N ATOM 522 CA GLU A 100 14.119 -5.454 2.167 1.00 0.00 C ATOM 523 C GLU A 100 13.432 -5.984 0.915 1.00 0.00 C ATOM 524 O GLU A 100 14.056 -6.134 -0.142 1.00 0.00 O ATOM 525 CB GLU A 100 14.353 -6.580 3.183 1.00 0.00 C ATOM 526 CG GLU A 100 15.267 -7.685 2.664 1.00 0.00 C ATOM 527 CD GLU A 100 16.641 -7.170 2.277 1.00 0.00 C ATOM 528 OE1 GLU A 100 16.785 -6.566 1.190 1.00 0.00 O ATOM 529 OE2 GLU A 100 17.594 -7.340 3.035 1.00 0.00 O ATOM 0 H GLU A 100 12.923 -4.596 3.643 1.00 0.00 H new ATOM 0 HA GLU A 100 15.097 -5.059 1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 100 14.786 -6.157 4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 100 13.392 -7.014 3.461 1.00 0.00 H new ATOM 0 HG2 GLU A 100 15.373 -8.454 3.430 1.00 0.00 H new ATOM 0 HG3 GLU A 100 14.803 -8.159 1.799 1.00 0.00 H new ATOM 536 N ASN A 101 12.151 -6.205 1.017 1.00 0.00 N ATOM 537 CA ASN A 101 11.390 -6.717 -0.100 1.00 0.00 C ATOM 538 C ASN A 101 10.799 -5.590 -0.906 1.00 0.00 C ATOM 539 O ASN A 101 10.222 -5.816 -1.961 1.00 0.00 O ATOM 540 CB ASN A 101 10.277 -7.652 0.381 1.00 0.00 C ATOM 541 CG ASN A 101 10.798 -8.932 1.005 1.00 0.00 C ATOM 542 OD1 ASN A 101 10.969 -9.944 0.320 1.00 0.00 O ATOM 543 ND2 ASN A 101 11.076 -8.903 2.282 1.00 0.00 N ATOM 0 H ASN A 101 11.606 -6.040 1.863 1.00 0.00 H new ATOM 0 HA ASN A 101 12.072 -7.283 -0.735 1.00 0.00 H new ATOM 0 HB2 ASN A 101 9.659 -7.126 1.109 1.00 0.00 H new ATOM 0 HB3 ASN A 101 9.633 -7.903 -0.462 1.00 0.00 H new ATOM 0 HD21 ASN A 101 11.447 -9.734 2.742 1.00 0.00 H new ATOM 0 HD22 ASN A 101 10.922 -8.049 2.818 1.00 0.00 H new ATOM 550 N GLY A 102 10.952 -4.368 -0.407 1.00 0.00 N ATOM 551 CA GLY A 102 10.380 -3.210 -1.069 1.00 0.00 C ATOM 552 C GLY A 102 8.868 -3.274 -1.039 1.00 0.00 C ATOM 553 O GLY A 102 8.184 -2.926 -2.014 1.00 0.00 O ATOM 0 H GLY A 102 11.465 -4.158 0.449 1.00 0.00 H new ATOM 0 HA2 GLY A 102 10.721 -2.298 -0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 102 10.727 -3.166 -2.101 1.00 0.00 H new ATOM 557 N THR A 103 8.341 -3.731 0.068 1.00 0.00 N ATOM 558 CA THR A 103 6.927 -3.919 0.217 1.00 0.00 C ATOM 559 C THR A 103 6.460 -3.277 1.498 1.00 0.00 C ATOM 560 O THR A 103 7.246 -3.092 2.405 1.00 0.00 O ATOM 561 CB THR A 103 6.570 -5.436 0.213 1.00 0.00 C ATOM 562 OG1 THR A 103 7.285 -6.124 1.262 1.00 0.00 O ATOM 563 CG2 THR A 103 6.953 -6.071 -1.101 1.00 0.00 C ATOM 0 H THR A 103 8.886 -3.983 0.893 1.00 0.00 H new ATOM 0 HA THR A 103 6.421 -3.447 -0.625 1.00 0.00 H new ATOM 0 HB THR A 103 5.494 -5.520 0.369 1.00 0.00 H new ATOM 0 HG1 THR A 103 7.050 -7.075 1.249 1.00 0.00 H new ATOM 0 HG21 THR A 103 6.695 -7.130 -1.082 1.00 0.00 H new ATOM 0 HG22 THR A 103 6.415 -5.581 -1.912 1.00 0.00 H new ATOM 0 HG23 THR A 103 8.026 -5.962 -1.259 1.00 0.00 H new ATOM 571 N ALA A 104 5.223 -2.924 1.567 1.00 0.00 N ATOM 572 CA ALA A 104 4.688 -2.336 2.761 1.00 0.00 C ATOM 573 C ALA A 104 3.342 -2.928 3.083 1.00 0.00 C ATOM 574 O ALA A 104 2.609 -3.357 2.190 1.00 0.00 O ATOM 575 CB ALA A 104 4.585 -0.835 2.619 1.00 0.00 C ATOM 0 H ALA A 104 4.552 -3.031 0.806 1.00 0.00 H new ATOM 0 HA ALA A 104 5.369 -2.555 3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 104 4.177 -0.410 3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 104 5.575 -0.418 2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 104 3.928 -0.593 1.783 1.00 0.00 H new ATOM 581 N ALA A 105 3.040 -2.979 4.340 1.00 0.00 N ATOM 582 CA ALA A 105 1.781 -3.455 4.809 1.00 0.00 C ATOM 583 C ALA A 105 0.895 -2.279 4.993 1.00 0.00 C ATOM 584 O ALA A 105 1.254 -1.332 5.693 1.00 0.00 O ATOM 585 CB ALA A 105 1.938 -4.203 6.104 1.00 0.00 C ATOM 0 H ALA A 105 3.674 -2.685 5.083 1.00 0.00 H new ATOM 0 HA ALA A 105 1.351 -4.148 4.086 1.00 0.00 H new ATOM 0 HB1 ALA A 105 0.963 -4.556 6.441 1.00 0.00 H new ATOM 0 HB2 ALA A 105 2.600 -5.055 5.954 1.00 0.00 H new ATOM 0 HB3 ALA A 105 2.364 -3.541 6.857 1.00 0.00 H new ATOM 591 N ILE A 106 -0.216 -2.308 4.363 1.00 0.00 N ATOM 592 CA ILE A 106 -1.115 -1.196 4.379 1.00 0.00 C ATOM 593 C ILE A 106 -2.509 -1.625 4.784 1.00 0.00 C ATOM 594 O ILE A 106 -2.872 -2.785 4.638 1.00 0.00 O ATOM 595 CB ILE A 106 -1.124 -0.472 2.987 1.00 0.00 C ATOM 596 CG1 ILE A 106 -1.405 -1.439 1.831 1.00 0.00 C ATOM 597 CG2 ILE A 106 0.156 0.293 2.735 1.00 0.00 C ATOM 598 CD1 ILE A 106 -2.861 -1.719 1.599 1.00 0.00 C ATOM 0 H ILE A 106 -0.540 -3.105 3.814 1.00 0.00 H new ATOM 0 HA ILE A 106 -0.762 -0.486 5.126 1.00 0.00 H new ATOM 0 HB ILE A 106 -1.943 0.246 3.028 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -0.976 -1.028 0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -0.893 -2.381 2.028 1.00 0.00 H new ATOM 0 HG21 ILE A 106 0.104 0.778 1.760 1.00 0.00 H new ATOM 0 HG22 ILE A 106 0.287 1.049 3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 106 1.001 -0.395 2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -2.970 -2.411 0.764 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -3.294 -2.161 2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -3.378 -0.788 1.368 1.00 0.00 H new ATOM 610 N THR A 107 -3.254 -0.707 5.298 1.00 0.00 N ATOM 611 CA THR A 107 -4.616 -0.918 5.666 1.00 0.00 C ATOM 612 C THR A 107 -5.497 -0.005 4.841 1.00 0.00 C ATOM 613 O THR A 107 -5.329 1.212 4.863 1.00 0.00 O ATOM 614 CB THR A 107 -4.828 -0.656 7.175 1.00 0.00 C ATOM 615 OG1 THR A 107 -4.052 -1.600 7.919 1.00 0.00 O ATOM 616 CG2 THR A 107 -6.300 -0.780 7.570 1.00 0.00 C ATOM 0 H THR A 107 -2.924 0.241 5.480 1.00 0.00 H new ATOM 0 HA THR A 107 -4.882 -1.957 5.471 1.00 0.00 H new ATOM 0 HB THR A 107 -4.511 0.363 7.396 1.00 0.00 H new ATOM 0 HG1 THR A 107 -4.177 -1.443 8.878 1.00 0.00 H new ATOM 0 HG21 THR A 107 -6.408 -0.589 8.638 1.00 0.00 H new ATOM 0 HG22 THR A 107 -6.889 -0.054 7.010 1.00 0.00 H new ATOM 0 HG23 THR A 107 -6.654 -1.786 7.344 1.00 0.00 H new ATOM 624 N PHE A 108 -6.390 -0.595 4.094 1.00 0.00 N ATOM 625 CA PHE A 108 -7.318 0.134 3.270 1.00 0.00 C ATOM 626 C PHE A 108 -8.289 0.883 4.150 1.00 0.00 C ATOM 627 O PHE A 108 -8.978 0.280 5.000 1.00 0.00 O ATOM 628 CB PHE A 108 -8.057 -0.812 2.343 1.00 0.00 C ATOM 629 CG PHE A 108 -7.167 -1.500 1.355 1.00 0.00 C ATOM 630 CD1 PHE A 108 -6.796 -0.853 0.193 1.00 0.00 C ATOM 631 CD2 PHE A 108 -6.713 -2.796 1.574 1.00 0.00 C ATOM 632 CE1 PHE A 108 -5.992 -1.472 -0.737 1.00 0.00 C ATOM 633 CE2 PHE A 108 -5.905 -3.421 0.648 1.00 0.00 C ATOM 634 CZ PHE A 108 -5.544 -2.756 -0.512 1.00 0.00 C ATOM 0 H PHE A 108 -6.496 -1.608 4.039 1.00 0.00 H new ATOM 0 HA PHE A 108 -6.770 0.849 2.656 1.00 0.00 H new ATOM 0 HB2 PHE A 108 -8.572 -1.564 2.940 1.00 0.00 H new ATOM 0 HB3 PHE A 108 -8.822 -0.254 1.803 1.00 0.00 H new ATOM 0 HD1 PHE A 108 -7.142 0.154 0.011 1.00 0.00 H new ATOM 0 HD2 PHE A 108 -6.996 -3.317 2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 108 -5.713 -0.952 -1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 108 -5.554 -4.427 0.827 1.00 0.00 H new ATOM 0 HZ PHE A 108 -4.912 -3.243 -1.240 1.00 0.00 H new ATOM 644 N ALA A 109 -8.331 2.172 3.953 1.00 0.00 N ATOM 645 CA ALA A 109 -9.120 3.067 4.764 1.00 0.00 C ATOM 646 C ALA A 109 -10.594 2.823 4.554 1.00 0.00 C ATOM 647 O ALA A 109 -11.062 2.703 3.418 1.00 0.00 O ATOM 648 CB ALA A 109 -8.772 4.506 4.445 1.00 0.00 C ATOM 0 H ALA A 109 -7.810 2.641 3.212 1.00 0.00 H new ATOM 0 HA ALA A 109 -8.890 2.874 5.812 1.00 0.00 H new ATOM 0 HB1 ALA A 109 -9.374 5.172 5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 109 -7.715 4.678 4.649 1.00 0.00 H new ATOM 0 HB3 ALA A 109 -8.976 4.705 3.393 1.00 0.00 H new ATOM 654 N GLY A 110 -11.309 2.692 5.635 1.00 0.00 N ATOM 655 CA GLY A 110 -12.719 2.474 5.552 1.00 0.00 C ATOM 656 C GLY A 110 -13.040 1.035 5.735 1.00 0.00 C ATOM 657 O GLY A 110 -13.736 0.662 6.677 1.00 0.00 O ATOM 0 H GLY A 110 -10.935 2.733 6.583 1.00 0.00 H new ATOM 0 HA2 GLY A 110 -13.229 3.065 6.313 1.00 0.00 H new ATOM 0 HA3 GLY A 110 -13.088 2.814 4.584 1.00 0.00 H new ATOM 661 N TYR A 111 -12.491 0.220 4.864 1.00 0.00 N ATOM 662 CA TYR A 111 -12.736 -1.204 4.878 1.00 0.00 C ATOM 663 C TYR A 111 -12.089 -1.841 6.084 1.00 0.00 C ATOM 664 O TYR A 111 -12.678 -2.694 6.744 1.00 0.00 O ATOM 665 CB TYR A 111 -12.214 -1.854 3.603 1.00 0.00 C ATOM 666 CG TYR A 111 -12.717 -1.197 2.353 1.00 0.00 C ATOM 667 CD1 TYR A 111 -13.986 -1.459 1.878 1.00 0.00 C ATOM 668 CD2 TYR A 111 -11.915 -0.317 1.644 1.00 0.00 C ATOM 669 CE1 TYR A 111 -14.451 -0.865 0.728 1.00 0.00 C ATOM 670 CE2 TYR A 111 -12.365 0.286 0.493 1.00 0.00 C ATOM 671 CZ TYR A 111 -13.639 0.009 0.035 1.00 0.00 C ATOM 672 OH TYR A 111 -14.109 0.610 -1.120 1.00 0.00 O ATOM 0 H TYR A 111 -11.860 0.527 4.124 1.00 0.00 H new ATOM 0 HA TYR A 111 -13.813 -1.361 4.933 1.00 0.00 H new ATOM 0 HB2 TYR A 111 -11.124 -1.824 3.608 1.00 0.00 H new ATOM 0 HB3 TYR A 111 -12.503 -2.905 3.594 1.00 0.00 H new ATOM 0 HD1 TYR A 111 -14.625 -2.142 2.418 1.00 0.00 H new ATOM 0 HD2 TYR A 111 -10.919 -0.101 2.002 1.00 0.00 H new ATOM 0 HE1 TYR A 111 -15.446 -1.082 0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 111 -11.728 0.970 -0.048 1.00 0.00 H new ATOM 0 HH TYR A 111 -13.473 0.458 -1.850 1.00 0.00 H new ATOM 682 N GLY A 112 -10.878 -1.429 6.377 1.00 0.00 N ATOM 683 CA GLY A 112 -10.181 -1.976 7.505 1.00 0.00 C ATOM 684 C GLY A 112 -9.441 -3.242 7.150 1.00 0.00 C ATOM 685 O GLY A 112 -9.075 -4.018 8.029 1.00 0.00 O ATOM 0 H GLY A 112 -10.363 -0.723 5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 112 -9.476 -1.239 7.888 1.00 0.00 H new ATOM 0 HA3 GLY A 112 -10.892 -2.183 8.305 1.00 0.00 H new ATOM 689 N ASN A 113 -9.255 -3.475 5.865 1.00 0.00 N ATOM 690 CA ASN A 113 -8.488 -4.616 5.401 1.00 0.00 C ATOM 691 C ASN A 113 -7.040 -4.251 5.347 1.00 0.00 C ATOM 692 O ASN A 113 -6.711 -3.087 5.168 1.00 0.00 O ATOM 693 CB ASN A 113 -8.908 -5.080 4.017 1.00 0.00 C ATOM 694 CG ASN A 113 -10.233 -5.780 3.948 1.00 0.00 C ATOM 695 OD1 ASN A 113 -11.177 -5.483 4.691 1.00 0.00 O ATOM 696 ND2 ASN A 113 -10.315 -6.717 3.062 1.00 0.00 N ATOM 0 H ASN A 113 -9.627 -2.886 5.120 1.00 0.00 H new ATOM 0 HA ASN A 113 -8.672 -5.428 6.104 1.00 0.00 H new ATOM 0 HB2 ASN A 113 -8.939 -4.214 3.356 1.00 0.00 H new ATOM 0 HB3 ASN A 113 -8.141 -5.750 3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 113 -11.182 -7.244 2.955 1.00 0.00 H new ATOM 0 HD22 ASN A 113 -9.513 -6.930 2.469 1.00 0.00 H new ATOM 703 N ALA A 114 -6.187 -5.218 5.453 1.00 0.00 N ATOM 704 CA ALA A 114 -4.762 -4.968 5.475 1.00 0.00 C ATOM 705 C ALA A 114 -4.026 -6.035 4.723 1.00 0.00 C ATOM 706 O ALA A 114 -4.340 -7.217 4.858 1.00 0.00 O ATOM 707 CB ALA A 114 -4.260 -4.888 6.902 1.00 0.00 C ATOM 0 H ALA A 114 -6.445 -6.202 5.527 1.00 0.00 H new ATOM 0 HA ALA A 114 -4.575 -4.012 4.986 1.00 0.00 H new ATOM 0 HB1 ALA A 114 -3.186 -4.700 6.900 1.00 0.00 H new ATOM 0 HB2 ALA A 114 -4.770 -4.077 7.422 1.00 0.00 H new ATOM 0 HB3 ALA A 114 -4.462 -5.830 7.412 1.00 0.00 H new ATOM 713 N GLU A 115 -3.072 -5.632 3.924 1.00 0.00 N ATOM 714 CA GLU A 115 -2.298 -6.554 3.143 1.00 0.00 C ATOM 715 C GLU A 115 -0.915 -5.978 2.881 1.00 0.00 C ATOM 716 O GLU A 115 -0.708 -4.759 3.007 1.00 0.00 O ATOM 717 CB GLU A 115 -3.016 -6.874 1.823 1.00 0.00 C ATOM 718 CG GLU A 115 -3.239 -5.696 0.906 1.00 0.00 C ATOM 719 CD GLU A 115 -3.928 -6.130 -0.372 1.00 0.00 C ATOM 720 OE1 GLU A 115 -5.142 -6.423 -0.346 1.00 0.00 O ATOM 721 OE2 GLU A 115 -3.247 -6.242 -1.408 1.00 0.00 O ATOM 0 H GLU A 115 -2.812 -4.654 3.798 1.00 0.00 H new ATOM 0 HA GLU A 115 -2.187 -7.484 3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 115 -2.437 -7.626 1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 115 -3.983 -7.321 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 115 -3.844 -4.944 1.413 1.00 0.00 H new ATOM 0 HG3 GLU A 115 -2.283 -5.229 0.668 1.00 0.00 H new ATOM 728 N VAL A 116 0.021 -6.836 2.554 1.00 0.00 N ATOM 729 CA VAL A 116 1.356 -6.415 2.200 1.00 0.00 C ATOM 730 C VAL A 116 1.425 -6.271 0.690 1.00 0.00 C ATOM 731 O VAL A 116 1.145 -7.216 -0.047 1.00 0.00 O ATOM 732 CB VAL A 116 2.444 -7.410 2.698 1.00 0.00 C ATOM 733 CG1 VAL A 116 3.841 -6.937 2.307 1.00 0.00 C ATOM 734 CG2 VAL A 116 2.359 -7.590 4.206 1.00 0.00 C ATOM 0 H VAL A 116 -0.121 -7.846 2.526 1.00 0.00 H new ATOM 0 HA VAL A 116 1.561 -5.463 2.689 1.00 0.00 H new ATOM 0 HB VAL A 116 2.258 -8.371 2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 116 4.581 -7.651 2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 116 3.909 -6.861 1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 116 4.032 -5.960 2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 116 3.128 -8.289 4.533 1.00 0.00 H new ATOM 0 HG22 VAL A 116 2.511 -6.628 4.696 1.00 0.00 H new ATOM 0 HG23 VAL A 116 1.377 -7.981 4.471 1.00 0.00 H new ATOM 744 N THR A 117 1.760 -5.109 0.250 1.00 0.00 N ATOM 745 CA THR A 117 1.803 -4.791 -1.142 1.00 0.00 C ATOM 746 C THR A 117 3.103 -4.028 -1.441 1.00 0.00 C ATOM 747 O THR A 117 3.596 -3.280 -0.586 1.00 0.00 O ATOM 748 CB THR A 117 0.537 -3.977 -1.553 1.00 0.00 C ATOM 749 OG1 THR A 117 0.457 -3.817 -2.974 1.00 0.00 O ATOM 750 CG2 THR A 117 0.508 -2.618 -0.881 1.00 0.00 C ATOM 0 H THR A 117 2.018 -4.332 0.859 1.00 0.00 H new ATOM 0 HA THR A 117 1.798 -5.705 -1.735 1.00 0.00 H new ATOM 0 HB THR A 117 -0.328 -4.548 -1.217 1.00 0.00 H new ATOM 0 HG1 THR A 117 -0.347 -3.305 -3.201 1.00 0.00 H new ATOM 0 HG21 THR A 117 -0.387 -2.078 -1.190 1.00 0.00 H new ATOM 0 HG22 THR A 117 0.498 -2.747 0.201 1.00 0.00 H new ATOM 0 HG23 THR A 117 1.392 -2.050 -1.171 1.00 0.00 H new ATOM 758 N PRO A 118 3.740 -4.290 -2.587 1.00 0.00 N ATOM 759 CA PRO A 118 4.971 -3.636 -2.960 1.00 0.00 C ATOM 760 C PRO A 118 4.782 -2.138 -3.099 1.00 0.00 C ATOM 761 O PRO A 118 3.712 -1.669 -3.497 1.00 0.00 O ATOM 762 CB PRO A 118 5.330 -4.264 -4.306 1.00 0.00 C ATOM 763 CG PRO A 118 4.057 -4.767 -4.826 1.00 0.00 C ATOM 764 CD PRO A 118 3.271 -5.189 -3.630 1.00 0.00 C ATOM 0 HA PRO A 118 5.751 -3.766 -2.210 1.00 0.00 H new ATOM 0 HB2 PRO A 118 5.773 -3.531 -4.981 1.00 0.00 H new ATOM 0 HB3 PRO A 118 6.056 -5.068 -4.188 1.00 0.00 H new ATOM 0 HG2 PRO A 118 3.531 -3.995 -5.388 1.00 0.00 H new ATOM 0 HG3 PRO A 118 4.215 -5.604 -5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 118 2.199 -5.087 -3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 118 3.456 -6.232 -3.375 1.00 0.00 H new ATOM 772 N LEU A 119 5.813 -1.402 -2.753 1.00 0.00 N ATOM 773 CA LEU A 119 5.828 0.063 -2.825 1.00 0.00 C ATOM 774 C LEU A 119 5.472 0.567 -4.221 1.00 0.00 C ATOM 775 O LEU A 119 4.998 1.682 -4.376 1.00 0.00 O ATOM 776 CB LEU A 119 7.187 0.612 -2.404 1.00 0.00 C ATOM 777 CG LEU A 119 7.723 0.118 -1.063 1.00 0.00 C ATOM 778 CD1 LEU A 119 9.041 0.778 -0.750 1.00 0.00 C ATOM 779 CD2 LEU A 119 6.727 0.350 0.053 1.00 0.00 C ATOM 0 H LEU A 119 6.686 -1.800 -2.406 1.00 0.00 H new ATOM 0 HA LEU A 119 5.068 0.425 -2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 119 7.913 0.361 -3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 119 7.122 1.699 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 119 7.881 -0.958 -1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 119 9.411 0.416 0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 119 9.763 0.538 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 119 8.905 1.858 -0.702 1.00 0.00 H new ATOM 0 HD21 LEU A 119 7.142 -0.014 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 119 6.517 1.416 0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 119 5.803 -0.185 -0.167 1.00 0.00 H new ATOM 791 N LEU A 120 5.729 -0.261 -5.234 1.00 0.00 N ATOM 792 CA LEU A 120 5.384 0.072 -6.611 1.00 0.00 C ATOM 793 C LEU A 120 3.860 0.168 -6.783 1.00 0.00 C ATOM 794 O LEU A 120 3.362 0.908 -7.627 1.00 0.00 O ATOM 795 CB LEU A 120 6.008 -0.950 -7.601 1.00 0.00 C ATOM 796 CG LEU A 120 5.385 -2.353 -7.712 1.00 0.00 C ATOM 797 CD1 LEU A 120 4.230 -2.366 -8.696 1.00 0.00 C ATOM 798 CD2 LEU A 120 6.427 -3.357 -8.114 1.00 0.00 C ATOM 0 H LEU A 120 6.177 -1.171 -5.123 1.00 0.00 H new ATOM 0 HA LEU A 120 5.804 1.051 -6.843 1.00 0.00 H new ATOM 0 HB2 LEU A 120 5.988 -0.501 -8.594 1.00 0.00 H new ATOM 0 HB3 LEU A 120 7.056 -1.075 -7.328 1.00 0.00 H new ATOM 0 HG LEU A 120 4.993 -2.625 -6.732 1.00 0.00 H new ATOM 0 HD11 LEU A 120 3.811 -3.371 -8.752 1.00 0.00 H new ATOM 0 HD12 LEU A 120 3.460 -1.670 -8.363 1.00 0.00 H new ATOM 0 HD13 LEU A 120 4.588 -2.067 -9.681 1.00 0.00 H new ATOM 0 HD21 LEU A 120 5.971 -4.344 -8.188 1.00 0.00 H new ATOM 0 HD22 LEU A 120 6.848 -3.078 -9.080 1.00 0.00 H new ATOM 0 HD23 LEU A 120 7.219 -3.379 -7.366 1.00 0.00 H new ATOM 810 N ASN A 121 3.133 -0.574 -5.954 1.00 0.00 N ATOM 811 CA ASN A 121 1.673 -0.605 -6.012 1.00 0.00 C ATOM 812 C ASN A 121 1.095 0.512 -5.219 1.00 0.00 C ATOM 813 O ASN A 121 -0.087 0.827 -5.341 1.00 0.00 O ATOM 814 CB ASN A 121 1.109 -1.946 -5.523 1.00 0.00 C ATOM 815 CG ASN A 121 1.141 -3.026 -6.577 1.00 0.00 C ATOM 816 OD1 ASN A 121 1.256 -4.241 -6.162 1.00 0.00 O flip ATOM 817 ND2 ASN A 121 1.025 -2.758 -7.764 1.00 0.00 N flip ATOM 0 H ASN A 121 3.534 -1.167 -5.228 1.00 0.00 H new ATOM 0 HA ASN A 121 1.388 -0.486 -7.057 1.00 0.00 H new ATOM 0 HB2 ASN A 121 1.679 -2.278 -4.655 1.00 0.00 H new ATOM 0 HB3 ASN A 121 0.081 -1.801 -5.192 1.00 0.00 H new ATOM 0 HD21 ASN A 121 0.936 -1.786 -8.061 1.00 0.00 H new ATOM 0 HD22 ASN A 121 1.017 -3.506 -8.457 1.00 0.00 H new ATOM 824 N LEU A 122 1.916 1.105 -4.393 1.00 0.00 N ATOM 825 CA LEU A 122 1.491 2.230 -3.630 1.00 0.00 C ATOM 826 C LEU A 122 1.676 3.476 -4.457 1.00 0.00 C ATOM 827 O LEU A 122 2.764 3.755 -4.969 1.00 0.00 O ATOM 828 CB LEU A 122 2.294 2.340 -2.335 1.00 0.00 C ATOM 829 CG LEU A 122 2.222 1.142 -1.399 1.00 0.00 C ATOM 830 CD1 LEU A 122 3.022 1.389 -0.142 1.00 0.00 C ATOM 831 CD2 LEU A 122 0.795 0.830 -1.048 1.00 0.00 C ATOM 0 H LEU A 122 2.883 0.821 -4.237 1.00 0.00 H new ATOM 0 HA LEU A 122 0.440 2.109 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 122 3.339 2.512 -2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 122 1.951 3.221 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 122 2.652 0.286 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 122 2.954 0.518 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 122 4.065 1.566 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 122 2.625 2.262 0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 122 0.765 -0.029 -0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 122 0.345 1.691 -0.554 1.00 0.00 H new ATOM 0 HD23 LEU A 122 0.238 0.601 -1.957 1.00 0.00 H new ATOM 843 N LYS A 123 0.629 4.204 -4.587 1.00 0.00 N ATOM 844 CA LYS A 123 0.621 5.430 -5.325 1.00 0.00 C ATOM 845 C LYS A 123 0.350 6.553 -4.353 1.00 0.00 C ATOM 846 O LYS A 123 -0.274 6.320 -3.313 1.00 0.00 O ATOM 847 CB LYS A 123 -0.469 5.393 -6.417 1.00 0.00 C ATOM 848 CG LYS A 123 -0.393 4.179 -7.341 1.00 0.00 C ATOM 849 CD LYS A 123 0.962 4.069 -8.033 1.00 0.00 C ATOM 850 CE LYS A 123 1.026 2.846 -8.931 1.00 0.00 C ATOM 851 NZ LYS A 123 2.370 2.661 -9.524 1.00 0.00 N ATOM 0 H LYS A 123 -0.273 3.965 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 123 1.581 5.579 -5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 123 -1.448 5.409 -5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 123 -0.394 6.298 -7.019 1.00 0.00 H new ATOM 0 HG2 LYS A 123 -0.580 3.273 -6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 123 -1.179 4.246 -8.093 1.00 0.00 H new ATOM 0 HD2 LYS A 123 1.145 4.967 -8.624 1.00 0.00 H new ATOM 0 HD3 LYS A 123 1.752 4.014 -7.284 1.00 0.00 H new ATOM 0 HE2 LYS A 123 0.759 1.960 -8.355 1.00 0.00 H new ATOM 0 HE3 LYS A 123 0.289 2.943 -9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 123 2.275 2.276 -10.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 123 2.861 3.577 -9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 123 2.920 2.000 -8.939 1.00 0.00 H new ATOM 865 N PRO A 124 0.825 7.760 -4.622 1.00 0.00 N ATOM 866 CA PRO A 124 0.542 8.891 -3.767 1.00 0.00 C ATOM 867 C PRO A 124 -0.911 9.310 -3.894 1.00 0.00 C ATOM 868 O PRO A 124 -1.523 9.161 -4.965 1.00 0.00 O ATOM 869 CB PRO A 124 1.473 9.986 -4.286 1.00 0.00 C ATOM 870 CG PRO A 124 1.738 9.623 -5.707 1.00 0.00 C ATOM 871 CD PRO A 124 1.685 8.123 -5.769 1.00 0.00 C ATOM 0 HA PRO A 124 0.701 8.672 -2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 124 1.008 10.969 -4.210 1.00 0.00 H new ATOM 0 HB3 PRO A 124 2.397 10.025 -3.709 1.00 0.00 H new ATOM 0 HG2 PRO A 124 0.994 10.067 -6.368 1.00 0.00 H new ATOM 0 HG3 PRO A 124 2.712 9.992 -6.029 1.00 0.00 H new ATOM 0 HD2 PRO A 124 1.264 7.775 -6.712 1.00 0.00 H new ATOM 0 HD3 PRO A 124 2.678 7.682 -5.681 1.00 0.00 H new ATOM 879 N VAL A 125 -1.476 9.793 -2.813 1.00 0.00 N ATOM 880 CA VAL A 125 -2.839 10.253 -2.834 1.00 0.00 C ATOM 881 C VAL A 125 -2.873 11.605 -3.527 1.00 0.00 C ATOM 882 O VAL A 125 -2.620 12.649 -2.911 1.00 0.00 O ATOM 883 CB VAL A 125 -3.457 10.361 -1.411 1.00 0.00 C ATOM 884 CG1 VAL A 125 -4.911 10.809 -1.472 1.00 0.00 C ATOM 885 CG2 VAL A 125 -3.351 9.045 -0.669 1.00 0.00 C ATOM 0 H VAL A 125 -1.011 9.877 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 125 -3.441 9.523 -3.375 1.00 0.00 H new ATOM 0 HB VAL A 125 -2.887 11.114 -0.867 1.00 0.00 H new ATOM 0 HG11 VAL A 125 -5.314 10.875 -0.461 1.00 0.00 H new ATOM 0 HG12 VAL A 125 -4.971 11.786 -1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 125 -5.490 10.087 -2.047 1.00 0.00 H new ATOM 0 HG21 VAL A 125 -3.791 9.150 0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 125 -3.884 8.271 -1.222 1.00 0.00 H new ATOM 0 HG23 VAL A 125 -2.302 8.765 -0.573 1.00 0.00 H new ATOM 895 N GLU A 126 -3.069 11.566 -4.820 1.00 0.00 N ATOM 896 CA GLU A 126 -3.105 12.750 -5.618 1.00 0.00 C ATOM 897 C GLU A 126 -4.391 13.527 -5.410 1.00 0.00 C ATOM 898 O GLU A 126 -5.483 13.084 -5.779 1.00 0.00 O ATOM 899 CB GLU A 126 -2.803 12.448 -7.098 1.00 0.00 C ATOM 900 CG GLU A 126 -3.666 11.377 -7.753 1.00 0.00 C ATOM 901 CD GLU A 126 -3.231 11.094 -9.176 1.00 0.00 C ATOM 902 OE1 GLU A 126 -2.245 10.340 -9.370 1.00 0.00 O ATOM 903 OE2 GLU A 126 -3.856 11.610 -10.124 1.00 0.00 O ATOM 0 H GLU A 126 -3.208 10.703 -5.346 1.00 0.00 H new ATOM 0 HA GLU A 126 -2.303 13.406 -5.279 1.00 0.00 H new ATOM 0 HB2 GLU A 126 -2.913 13.372 -7.666 1.00 0.00 H new ATOM 0 HB3 GLU A 126 -1.759 12.145 -7.180 1.00 0.00 H new ATOM 0 HG2 GLU A 126 -3.612 10.459 -7.168 1.00 0.00 H new ATOM 0 HG3 GLU A 126 -4.708 11.697 -7.749 1.00 0.00 H new ATOM 910 N GLU A 127 -4.251 14.661 -4.768 1.00 0.00 N ATOM 911 CA GLU A 127 -5.361 15.543 -4.454 1.00 0.00 C ATOM 912 C GLU A 127 -5.112 16.918 -5.071 1.00 0.00 C ATOM 913 O GLU A 127 -5.776 17.910 -4.751 1.00 0.00 O ATOM 914 CB GLU A 127 -5.533 15.636 -2.929 1.00 0.00 C ATOM 915 CG GLU A 127 -4.292 16.113 -2.179 1.00 0.00 C ATOM 916 CD GLU A 127 -4.509 16.174 -0.689 1.00 0.00 C ATOM 917 OE1 GLU A 127 -4.409 15.128 -0.024 1.00 0.00 O ATOM 918 OE2 GLU A 127 -4.772 17.280 -0.150 1.00 0.00 O ATOM 0 H GLU A 127 -3.349 15.008 -4.441 1.00 0.00 H new ATOM 0 HA GLU A 127 -6.284 15.143 -4.875 1.00 0.00 H new ATOM 0 HB2 GLU A 127 -6.357 16.315 -2.710 1.00 0.00 H new ATOM 0 HB3 GLU A 127 -5.818 14.655 -2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 127 -3.460 15.443 -2.395 1.00 0.00 H new ATOM 0 HG3 GLU A 127 -4.008 17.101 -2.543 1.00 0.00 H new ATOM 925 N GLY A 128 -4.176 16.945 -5.963 1.00 0.00 N ATOM 926 CA GLY A 128 -3.775 18.134 -6.630 1.00 0.00 C ATOM 927 C GLY A 128 -2.731 17.765 -7.621 1.00 0.00 C ATOM 928 O GLY A 128 -2.060 16.728 -7.396 1.00 0.00 O ATOM 929 OXT GLY A 128 -2.544 18.463 -8.625 1.00 0.00 O ATOM 0 H GLY A 128 -3.657 16.116 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 128 -4.626 18.600 -7.127 1.00 0.00 H new ATOM 0 HA3 GLY A 128 -3.386 18.860 -5.916 1.00 0.00 H new TER 933 GLY A 128 HETATM 934 C1 DA2 A1129 -9.685 -2.181 -0.880 1.00 0.00 C HETATM 935 C2 DA2 A1129 -10.023 -3.786 1.006 1.00 0.00 C HETATM 936 N DA2 A1129 -14.113 -6.554 4.359 1.00 0.00 N HETATM 937 CA DA2 A1129 -14.482 -6.736 2.959 1.00 0.00 C HETATM 938 CB DA2 A1129 -14.030 -5.535 2.115 1.00 0.00 C HETATM 939 CG DA2 A1129 -14.312 -5.663 0.617 1.00 0.00 C HETATM 940 CD DA2 A1129 -13.918 -4.402 -0.119 1.00 0.00 C HETATM 941 NE DA2 A1129 -12.528 -4.071 0.142 1.00 0.00 N HETATM 942 CZ DA2 A1129 -11.777 -3.254 -0.542 1.00 0.00 C HETATM 943 NH2 DA2 A1129 -12.231 -2.618 -1.591 1.00 0.00 N HETATM 944 NH1 DA2 A1129 -10.550 -3.074 -0.157 1.00 0.00 N HETATM 945 C DA2 A1129 -13.842 -8.000 2.468 1.00 0.00 C HETATM 946 O DA2 A1129 -14.558 -8.907 2.050 1.00 0.00 O HETATM 947 OXT DA2 A1129 -12.603 -8.109 2.544 1.00 0.00 O HETATM 0 HNH2 DA2 A1129 -12.055 -3.173 -2.428 1.00 0.00 H new HETATM 0 HCG2 DA2 A1129 -13.762 -6.512 0.211 1.00 0.00 H new HETATM 0 HCG1 DA2 A1129 -15.371 -5.865 0.459 1.00 0.00 H new HETATM 0 HCD2 DA2 A1129 -14.070 -4.537 -1.190 1.00 0.00 H new HETATM 0 HCD1 DA2 A1129 -14.559 -3.577 0.193 1.00 0.00 H new HETATM 0 HCB2 DA2 A1129 -14.525 -4.639 2.489 1.00 0.00 H new HETATM 0 HCB1 DA2 A1129 -12.959 -5.390 2.258 1.00 0.00 H new HETATM 0 HC23 DA2 A1129 -9.182 -4.409 0.701 1.00 0.00 H new HETATM 0 HC22 DA2 A1129 -9.689 -3.066 1.753 1.00 0.00 H new HETATM 0 HC21 DA2 A1129 -10.804 -4.415 1.432 1.00 0.00 H new HETATM 0 HC13 DA2 A1129 -9.336 -1.393 -0.213 1.00 0.00 H new HETATM 0 HC12 DA2 A1129 -8.829 -2.736 -1.265 1.00 0.00 H new HETATM 0 HC11 DA2 A1129 -10.233 -1.737 -1.711 1.00 0.00 H new HETATM 0 HNE DA2 A1129 -12.094 -4.526 0.945 1.00 0.00 H new HETATM 0 HN2 DA2 A1129 -14.347 -7.271 5.045 1.00 0.00 H new HETATM 0 HN1 DA2 A1129 -13.621 -5.710 4.651 1.00 0.00 H new HETATM 0 HCA DA2 A1129 -15.566 -6.807 2.867 1.00 0.00 H new