USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 472 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -109:sc= 0.0809 (180deg=0) USER MOD Single : A 10 SER OG : rot 14:sc= -1.32! USER MOD Single : A 13 ASN : amide:sc= -1.4 K(o=-1.4,f=-4.4!) USER MOD Single : A 20 THR OG1 : rot 44:sc= 0.54 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -2.04! C(o=-2!,f=-1.6!) USER MOD Single : A 28 GLN : amide:sc= -1.9 K(o=-1.9,f=-7.9!) USER MOD Single : A 37 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.073) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -148:sc= -0.341 (180deg=-1.39!) USER MOD Single : A 45 THR OG1 : rot -152:sc= -5.02! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -2.44! C(o=-9!,f=-2.4!) USER MOD Single : A 63 SER OG : rot 180:sc= 0.0168 USER MOD Single : A 69 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 72 HIS : no HD1:sc= -6.18! C(o=-6.2!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.483 4.369 13.020 1.00 0.00 N ATOM 2 CA GLU A 1 -2.499 5.164 11.764 1.00 0.00 C ATOM 3 C GLU A 1 -2.431 4.261 10.537 1.00 0.00 C ATOM 4 O GLU A 1 -2.345 3.039 10.658 1.00 0.00 O ATOM 5 CB GLU A 1 -1.308 6.124 11.780 1.00 0.00 C ATOM 6 CG GLU A 1 -1.570 7.407 12.550 1.00 0.00 C ATOM 7 CD GLU A 1 -2.958 7.964 12.299 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.324 8.135 11.118 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.678 8.228 13.285 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.422 4.406 13.467 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.242 3.381 12.802 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.774 4.763 13.671 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.433 5.723 11.707 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.449 5.616 12.218 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.040 6.375 10.753 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.445 7.218 13.616 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.827 8.153 12.269 1.00 0.00 H new ATOM 18 N ALA A 2 -2.471 4.871 9.358 1.00 0.00 N ATOM 19 CA ALA A 2 -2.414 4.124 8.107 1.00 0.00 C ATOM 20 C ALA A 2 -1.546 4.842 7.079 1.00 0.00 C ATOM 21 O ALA A 2 -0.605 5.552 7.435 1.00 0.00 O ATOM 22 CB ALA A 2 -3.818 3.906 7.562 1.00 0.00 C ATOM 0 H ALA A 2 -2.543 5.882 9.242 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.960 3.154 8.308 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.763 3.347 6.628 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.406 3.344 8.287 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.292 4.871 7.380 1.00 0.00 H new ATOM 28 N GLY A 3 -1.865 4.653 5.801 1.00 0.00 N ATOM 29 CA GLY A 3 -1.100 5.290 4.746 1.00 0.00 C ATOM 30 C GLY A 3 -1.433 6.762 4.592 1.00 0.00 C ATOM 31 O GLY A 3 -0.992 7.589 5.391 1.00 0.00 O ATOM 0 H GLY A 3 -2.638 4.071 5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.036 5.182 4.958 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.291 4.777 3.803 1.00 0.00 H new ATOM 35 N GLU A 4 -2.213 7.095 3.565 1.00 0.00 N ATOM 36 CA GLU A 4 -2.599 8.479 3.319 1.00 0.00 C ATOM 37 C GLU A 4 -1.408 9.304 2.841 1.00 0.00 C ATOM 38 O GLU A 4 -1.444 9.893 1.760 1.00 0.00 O ATOM 39 CB GLU A 4 -3.186 9.098 4.589 1.00 0.00 C ATOM 40 CG GLU A 4 -4.111 8.163 5.351 1.00 0.00 C ATOM 41 CD GLU A 4 -4.276 8.562 6.805 1.00 0.00 C ATOM 42 OE1 GLU A 4 -3.269 8.955 7.430 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.412 8.480 7.317 1.00 0.00 O ATOM 0 H GLU A 4 -2.588 6.426 2.893 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.356 8.484 2.535 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.370 9.403 5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.735 10.001 4.323 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.088 8.152 4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.718 7.148 5.299 1.00 0.00 H new ATOM 50 N GLU A 5 -0.355 9.345 3.652 1.00 0.00 N ATOM 51 CA GLU A 5 0.843 10.103 3.308 1.00 0.00 C ATOM 52 C GLU A 5 1.863 9.226 2.589 1.00 0.00 C ATOM 53 O GLU A 5 2.102 8.083 2.981 1.00 0.00 O ATOM 54 CB GLU A 5 1.472 10.706 4.566 1.00 0.00 C ATOM 55 CG GLU A 5 0.599 11.748 5.245 1.00 0.00 C ATOM 56 CD GLU A 5 1.084 13.164 5.000 1.00 0.00 C ATOM 57 OE1 GLU A 5 2.304 13.348 4.805 1.00 0.00 O ATOM 58 OE2 GLU A 5 0.244 14.088 5.003 1.00 0.00 O ATOM 0 H GLU A 5 -0.307 8.863 4.550 1.00 0.00 H new ATOM 0 HA GLU A 5 0.546 10.907 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.685 9.906 5.275 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.427 11.161 4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.425 11.651 4.883 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.578 11.556 6.318 1.00 0.00 H new ATOM 65 N CYS A 6 2.465 9.774 1.539 1.00 0.00 N ATOM 66 CA CYS A 6 3.467 9.055 0.759 1.00 0.00 C ATOM 67 C CYS A 6 3.885 9.870 -0.458 1.00 0.00 C ATOM 68 O CYS A 6 3.042 10.374 -1.199 1.00 0.00 O ATOM 69 CB CYS A 6 2.929 7.696 0.310 1.00 0.00 C ATOM 70 SG CYS A 6 4.145 6.678 -0.589 1.00 0.00 S ATOM 0 H CYS A 6 2.275 10.719 1.207 1.00 0.00 H new ATOM 0 HA CYS A 6 4.338 8.897 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.586 7.145 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.060 7.854 -0.328 1.00 0.00 H new ATOM 75 N ASP A 7 5.191 9.997 -0.658 1.00 0.00 N ATOM 76 CA ASP A 7 5.717 10.754 -1.786 1.00 0.00 C ATOM 77 C ASP A 7 6.554 9.866 -2.699 1.00 0.00 C ATOM 78 O ASP A 7 7.323 10.362 -3.522 1.00 0.00 O ATOM 79 CB ASP A 7 6.559 11.930 -1.288 1.00 0.00 C ATOM 80 CG ASP A 7 5.709 13.102 -0.841 1.00 0.00 C ATOM 81 OD1 ASP A 7 4.803 12.894 -0.007 1.00 0.00 O ATOM 82 OD2 ASP A 7 5.948 14.228 -1.326 1.00 0.00 O ATOM 0 H ASP A 7 5.904 9.586 -0.055 1.00 0.00 H new ATOM 0 HA ASP A 7 4.872 11.136 -2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.183 11.600 -0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.231 12.254 -2.083 1.00 0.00 H new ATOM 87 N CYS A 8 6.407 8.553 -2.550 1.00 0.00 N ATOM 88 CA CYS A 8 7.162 7.614 -3.369 1.00 0.00 C ATOM 89 C CYS A 8 6.250 6.599 -4.070 1.00 0.00 C ATOM 90 O CYS A 8 6.724 5.783 -4.862 1.00 0.00 O ATOM 91 CB CYS A 8 8.187 6.864 -2.523 1.00 0.00 C ATOM 92 SG CYS A 8 9.426 7.904 -1.675 1.00 0.00 S ATOM 0 H CYS A 8 5.777 8.119 -1.875 1.00 0.00 H new ATOM 0 HA CYS A 8 7.672 8.202 -4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.654 6.280 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.712 6.156 -3.164 1.00 0.00 H new ATOM 97 N GLY A 9 4.950 6.638 -3.772 1.00 0.00 N ATOM 98 CA GLY A 9 4.016 5.707 -4.391 1.00 0.00 C ATOM 99 C GLY A 9 3.527 4.651 -3.422 1.00 0.00 C ATOM 100 O GLY A 9 4.005 4.572 -2.296 1.00 0.00 O ATOM 0 H GLY A 9 4.528 7.295 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.162 6.260 -4.783 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.499 5.222 -5.239 1.00 0.00 H new ATOM 104 N SER A 10 2.567 3.834 -3.840 1.00 0.00 N ATOM 105 CA SER A 10 2.049 2.805 -2.954 1.00 0.00 C ATOM 106 C SER A 10 1.761 1.492 -3.672 1.00 0.00 C ATOM 107 O SER A 10 2.510 0.525 -3.529 1.00 0.00 O ATOM 108 CB SER A 10 0.808 3.312 -2.217 1.00 0.00 C ATOM 109 OG SER A 10 1.173 4.116 -1.109 1.00 0.00 O ATOM 0 H SER A 10 2.141 3.863 -4.766 1.00 0.00 H new ATOM 0 HA SER A 10 2.831 2.589 -2.226 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.184 3.888 -2.900 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.211 2.466 -1.877 1.00 0.00 H new ATOM 0 HG SER A 10 2.120 4.360 -1.180 1.00 0.00 H new ATOM 115 N PRO A 11 0.672 1.425 -4.436 1.00 0.00 N ATOM 116 CA PRO A 11 0.294 0.207 -5.152 1.00 0.00 C ATOM 117 C PRO A 11 1.264 -0.129 -6.273 1.00 0.00 C ATOM 118 O PRO A 11 1.204 0.455 -7.356 1.00 0.00 O ATOM 119 CB PRO A 11 -1.089 0.540 -5.704 1.00 0.00 C ATOM 120 CG PRO A 11 -1.112 2.025 -5.803 1.00 0.00 C ATOM 121 CD PRO A 11 -0.280 2.520 -4.656 1.00 0.00 C ATOM 0 HA PRO A 11 0.304 -0.671 -4.507 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.248 0.076 -6.677 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.876 0.175 -5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.704 2.360 -6.756 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.131 2.406 -5.741 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.228 3.453 -4.900 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.887 2.710 -3.771 1.00 0.00 H new ATOM 129 N GLY A 12 2.174 -1.061 -6.002 1.00 0.00 N ATOM 130 CA GLY A 12 3.156 -1.434 -6.997 1.00 0.00 C ATOM 131 C GLY A 12 4.382 -0.556 -6.906 1.00 0.00 C ATOM 132 O GLY A 12 5.428 -0.864 -7.477 1.00 0.00 O ATOM 0 H GLY A 12 2.246 -1.560 -5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.441 -2.477 -6.859 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.719 -1.352 -7.992 1.00 0.00 H new ATOM 136 N ASN A 13 4.247 0.539 -6.164 1.00 0.00 N ATOM 137 CA ASN A 13 5.337 1.477 -5.963 1.00 0.00 C ATOM 138 C ASN A 13 5.617 1.639 -4.474 1.00 0.00 C ATOM 139 O ASN A 13 5.636 2.754 -3.951 1.00 0.00 O ATOM 140 CB ASN A 13 4.996 2.833 -6.586 1.00 0.00 C ATOM 141 CG ASN A 13 4.408 2.698 -7.977 1.00 0.00 C ATOM 142 OD1 ASN A 13 3.510 1.888 -8.207 1.00 0.00 O ATOM 143 ND2 ASN A 13 4.913 3.493 -8.913 1.00 0.00 N ATOM 0 H ASN A 13 3.382 0.797 -5.689 1.00 0.00 H new ATOM 0 HA ASN A 13 6.230 1.086 -6.451 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.288 3.357 -5.944 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.897 3.445 -6.633 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.557 3.447 -9.868 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.657 4.150 -8.677 1.00 0.00 H new ATOM 150 N PRO A 14 5.848 0.515 -3.776 1.00 0.00 N ATOM 151 CA PRO A 14 6.142 0.482 -2.357 1.00 0.00 C ATOM 152 C PRO A 14 6.738 1.784 -1.852 1.00 0.00 C ATOM 153 O PRO A 14 7.959 1.918 -1.818 1.00 0.00 O ATOM 154 CB PRO A 14 7.179 -0.649 -2.280 1.00 0.00 C ATOM 155 CG PRO A 14 6.998 -1.465 -3.532 1.00 0.00 C ATOM 156 CD PRO A 14 5.867 -0.841 -4.310 1.00 0.00 C ATOM 0 HA PRO A 14 5.253 0.334 -1.744 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.190 -0.247 -2.219 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.025 -1.260 -1.391 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.914 -1.472 -4.123 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.770 -2.502 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.053 -0.855 -5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.922 -1.359 -4.144 1.00 0.00 H new ATOM 164 N CYS A 15 5.866 2.733 -1.461 1.00 0.00 N ATOM 165 CA CYS A 15 6.291 4.046 -0.948 1.00 0.00 C ATOM 166 C CYS A 15 7.799 4.165 -0.924 1.00 0.00 C ATOM 167 O CYS A 15 8.409 4.156 0.140 1.00 0.00 O ATOM 168 CB CYS A 15 5.728 4.292 0.455 1.00 0.00 C ATOM 169 SG CYS A 15 5.428 6.048 0.853 1.00 0.00 S ATOM 0 H CYS A 15 4.854 2.611 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 15 5.896 4.803 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.791 3.744 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.421 3.880 1.188 1.00 0.00 H new ATOM 174 N CYS A 16 8.367 4.263 -2.128 1.00 0.00 N ATOM 175 CA CYS A 16 9.806 4.382 -2.341 1.00 0.00 C ATOM 176 C CYS A 16 10.447 3.045 -2.689 1.00 0.00 C ATOM 177 O CYS A 16 10.310 2.055 -1.970 1.00 0.00 O ATOM 178 CB CYS A 16 10.511 5.060 -1.163 1.00 0.00 C ATOM 179 SG CYS A 16 11.105 6.744 -1.551 1.00 0.00 S ATOM 0 H CYS A 16 7.829 4.262 -2.994 1.00 0.00 H new ATOM 0 HA CYS A 16 9.938 5.032 -3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.825 5.110 -0.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.356 4.446 -0.852 1.00 0.00 H new ATOM 184 N ASP A 17 11.139 3.046 -3.827 1.00 0.00 N ATOM 185 CA ASP A 17 11.819 1.859 -4.345 1.00 0.00 C ATOM 186 C ASP A 17 12.725 2.206 -5.534 1.00 0.00 C ATOM 187 O ASP A 17 13.701 1.503 -5.799 1.00 0.00 O ATOM 188 CB ASP A 17 10.798 0.801 -4.769 1.00 0.00 C ATOM 189 CG ASP A 17 9.590 1.405 -5.456 1.00 0.00 C ATOM 190 OD1 ASP A 17 9.592 2.632 -5.692 1.00 0.00 O ATOM 191 OD2 ASP A 17 8.641 0.652 -5.760 1.00 0.00 O ATOM 0 H ASP A 17 11.244 3.871 -4.417 1.00 0.00 H new ATOM 0 HA ASP A 17 12.441 1.461 -3.543 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.276 0.088 -5.441 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.472 0.243 -3.891 1.00 0.00 H new ATOM 196 N ALA A 18 12.384 3.274 -6.265 1.00 0.00 N ATOM 197 CA ALA A 18 13.153 3.695 -7.426 1.00 0.00 C ATOM 198 C ALA A 18 12.640 2.984 -8.660 1.00 0.00 C ATOM 199 O ALA A 18 12.072 3.598 -9.564 1.00 0.00 O ATOM 200 CB ALA A 18 14.634 3.415 -7.222 1.00 0.00 C ATOM 0 H ALA A 18 11.574 3.861 -6.065 1.00 0.00 H new ATOM 0 HA ALA A 18 13.032 4.770 -7.559 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.190 3.738 -8.102 1.00 0.00 H new ATOM 0 HB2 ALA A 18 14.990 3.960 -6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 18 14.785 2.346 -7.069 1.00 0.00 H new ATOM 206 N ALA A 19 12.839 1.680 -8.678 1.00 0.00 N ATOM 207 CA ALA A 19 12.394 0.856 -9.784 1.00 0.00 C ATOM 208 C ALA A 19 12.364 -0.617 -9.389 1.00 0.00 C ATOM 209 O ALA A 19 12.375 -1.499 -10.247 1.00 0.00 O ATOM 210 CB ALA A 19 13.298 1.077 -10.980 1.00 0.00 C ATOM 0 H ALA A 19 13.310 1.166 -7.933 1.00 0.00 H new ATOM 0 HA ALA A 19 11.378 1.145 -10.052 1.00 0.00 H new ATOM 0 HB1 ALA A 19 12.961 0.456 -11.810 1.00 0.00 H new ATOM 0 HB2 ALA A 19 13.263 2.126 -11.274 1.00 0.00 H new ATOM 0 HB3 ALA A 19 14.321 0.808 -10.717 1.00 0.00 H new ATOM 216 N THR A 20 12.321 -0.872 -8.082 1.00 0.00 N ATOM 217 CA THR A 20 12.287 -2.232 -7.564 1.00 0.00 C ATOM 218 C THR A 20 11.917 -2.224 -6.088 1.00 0.00 C ATOM 219 O THR A 20 12.756 -1.930 -5.238 1.00 0.00 O ATOM 220 CB THR A 20 13.645 -2.908 -7.749 1.00 0.00 C ATOM 221 OG1 THR A 20 14.680 -2.106 -7.210 1.00 0.00 O ATOM 222 CG2 THR A 20 13.985 -3.185 -9.196 1.00 0.00 C ATOM 0 H THR A 20 12.309 -0.149 -7.363 1.00 0.00 H new ATOM 0 HA THR A 20 11.534 -2.792 -8.119 1.00 0.00 H new ATOM 0 HB THR A 20 13.568 -3.860 -7.224 1.00 0.00 H new ATOM 0 HG1 THR A 20 14.400 -1.752 -6.340 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.962 -3.665 -9.255 1.00 0.00 H new ATOM 0 HG22 THR A 20 13.231 -3.843 -9.628 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.008 -2.247 -9.750 1.00 0.00 H new ATOM 230 N CYS A 21 10.659 -2.543 -5.794 1.00 0.00 N ATOM 231 CA CYS A 21 10.172 -2.571 -4.418 1.00 0.00 C ATOM 232 C CYS A 21 11.286 -2.986 -3.454 1.00 0.00 C ATOM 233 O CYS A 21 11.478 -4.172 -3.187 1.00 0.00 O ATOM 234 CB CYS A 21 8.984 -3.532 -4.299 1.00 0.00 C ATOM 235 SG CYS A 21 7.776 -3.406 -5.661 1.00 0.00 S ATOM 0 H CYS A 21 9.957 -2.786 -6.493 1.00 0.00 H new ATOM 0 HA CYS A 21 9.845 -1.567 -4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.361 -4.554 -4.257 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.472 -3.342 -3.356 1.00 0.00 H new ATOM 240 N LYS A 22 12.026 -1.999 -2.946 1.00 0.00 N ATOM 241 CA LYS A 22 13.129 -2.265 -2.025 1.00 0.00 C ATOM 242 C LYS A 22 13.547 -1.004 -1.269 1.00 0.00 C ATOM 243 O LYS A 22 14.579 -0.405 -1.569 1.00 0.00 O ATOM 244 CB LYS A 22 14.328 -2.830 -2.790 1.00 0.00 C ATOM 245 CG LYS A 22 15.607 -2.876 -1.970 1.00 0.00 C ATOM 246 CD LYS A 22 16.029 -4.306 -1.676 1.00 0.00 C ATOM 247 CE LYS A 22 14.980 -5.039 -0.856 1.00 0.00 C ATOM 248 NZ LYS A 22 15.233 -4.917 0.606 1.00 0.00 N ATOM 0 H LYS A 22 11.881 -1.012 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 22 12.782 -2.997 -1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.089 -3.837 -3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.499 -2.224 -3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 22 16.404 -2.364 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.459 -2.339 -1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 22 16.196 -4.837 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 22 16.977 -4.303 -1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.993 -4.639 -1.088 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.971 -6.092 -1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.496 -5.430 1.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.164 -5.322 0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.216 -3.914 0.879 1.00 0.00 H new ATOM 262 N LEU A 23 12.745 -0.613 -0.283 1.00 0.00 N ATOM 263 CA LEU A 23 13.037 0.568 0.521 1.00 0.00 C ATOM 264 C LEU A 23 13.322 0.180 1.968 1.00 0.00 C ATOM 265 O LEU A 23 12.820 -0.830 2.460 1.00 0.00 O ATOM 266 CB LEU A 23 11.868 1.552 0.470 1.00 0.00 C ATOM 267 CG LEU A 23 10.500 0.960 0.819 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.506 2.063 1.116 1.00 0.00 C ATOM 269 CD2 LEU A 23 9.987 0.085 -0.314 1.00 0.00 C ATOM 0 H LEU A 23 11.887 -1.098 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 23 13.924 1.047 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.076 2.374 1.156 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.816 1.978 -0.532 1.00 0.00 H new ATOM 0 HG LEU A 23 10.615 0.342 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.539 1.625 1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.861 2.655 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.402 2.704 0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.014 -0.325 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.891 0.683 -1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.688 -0.731 -0.490 1.00 0.00 H new ATOM 281 N ARG A 24 14.128 0.990 2.645 1.00 0.00 N ATOM 282 CA ARG A 24 14.477 0.731 4.038 1.00 0.00 C ATOM 283 C ARG A 24 13.455 1.355 4.984 1.00 0.00 C ATOM 284 O ARG A 24 13.521 1.160 6.198 1.00 0.00 O ATOM 285 CB ARG A 24 15.873 1.273 4.346 1.00 0.00 C ATOM 286 CG ARG A 24 16.997 0.359 3.886 1.00 0.00 C ATOM 287 CD ARG A 24 17.109 0.329 2.370 1.00 0.00 C ATOM 288 NE ARG A 24 18.500 0.345 1.926 1.00 0.00 N ATOM 289 CZ ARG A 24 18.916 -0.194 0.784 1.00 0.00 C ATOM 290 NH1 ARG A 24 18.051 -0.783 -0.031 1.00 0.00 N ATOM 291 NH2 ARG A 24 20.200 -0.142 0.455 1.00 0.00 N ATOM 0 H ARG A 24 14.552 1.831 2.253 1.00 0.00 H new ATOM 0 HA ARG A 24 14.472 -0.348 4.191 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.989 2.246 3.869 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.963 1.432 5.421 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.940 0.697 4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.822 -0.650 4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.616 -0.565 1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.584 1.187 1.950 1.00 0.00 H new ATOM 0 HE ARG A 24 19.191 0.795 2.526 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.063 -0.824 0.217 1.00 0.00 H new ATOM 0 HH12 ARG A 24 18.374 -1.195 -0.906 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.868 0.311 1.078 1.00 0.00 H new ATOM 0 HH22 ARG A 24 20.519 -0.556 -0.421 1.00 0.00 H new ATOM 305 N GLN A 25 12.512 2.106 4.423 1.00 0.00 N ATOM 306 CA GLN A 25 11.479 2.756 5.222 1.00 0.00 C ATOM 307 C GLN A 25 10.210 1.909 5.271 1.00 0.00 C ATOM 308 O GLN A 25 9.270 2.224 6.000 1.00 0.00 O ATOM 309 CB GLN A 25 11.162 4.141 4.655 1.00 0.00 C ATOM 310 CG GLN A 25 9.819 4.691 5.105 1.00 0.00 C ATOM 311 CD GLN A 25 9.770 4.961 6.596 1.00 0.00 C ATOM 312 OE1 GLN A 25 9.789 4.036 7.408 1.00 0.00 O ATOM 313 NE2 GLN A 25 9.705 6.235 6.965 1.00 0.00 N ATOM 0 H GLN A 25 12.442 2.279 3.420 1.00 0.00 H new ATOM 0 HA GLN A 25 11.858 2.865 6.238 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.948 4.835 4.954 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.178 4.091 3.566 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.609 5.614 4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.034 3.982 4.842 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.692 6.971 6.258 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.669 6.478 7.955 1.00 0.00 H new ATOM 322 N GLY A 26 10.191 0.833 4.492 1.00 0.00 N ATOM 323 CA GLY A 26 9.034 -0.041 4.463 1.00 0.00 C ATOM 324 C GLY A 26 7.755 0.696 4.114 1.00 0.00 C ATOM 325 O GLY A 26 7.155 1.349 4.968 1.00 0.00 O ATOM 0 H GLY A 26 10.957 0.551 3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.201 -0.835 3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.920 -0.519 5.436 1.00 0.00 H new ATOM 329 N ALA A 27 7.340 0.595 2.855 1.00 0.00 N ATOM 330 CA ALA A 27 6.133 1.254 2.388 1.00 0.00 C ATOM 331 C ALA A 27 4.898 0.380 2.620 1.00 0.00 C ATOM 332 O ALA A 27 3.931 0.457 1.867 1.00 0.00 O ATOM 333 CB ALA A 27 6.278 1.585 0.908 1.00 0.00 C ATOM 0 H ALA A 27 7.828 0.058 2.138 1.00 0.00 H new ATOM 0 HA ALA A 27 5.997 2.174 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.373 2.080 0.555 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.132 2.247 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.433 0.666 0.343 1.00 0.00 H new ATOM 339 N GLN A 28 4.945 -0.460 3.656 1.00 0.00 N ATOM 340 CA GLN A 28 3.836 -1.367 3.969 1.00 0.00 C ATOM 341 C GLN A 28 2.485 -0.669 3.908 1.00 0.00 C ATOM 342 O GLN A 28 2.185 0.185 4.742 1.00 0.00 O ATOM 343 CB GLN A 28 3.990 -1.971 5.359 1.00 0.00 C ATOM 344 CG GLN A 28 5.417 -2.274 5.738 1.00 0.00 C ATOM 345 CD GLN A 28 5.953 -1.339 6.804 1.00 0.00 C ATOM 346 OE1 GLN A 28 6.824 -0.511 6.540 1.00 0.00 O ATOM 347 NE2 GLN A 28 5.432 -1.468 8.019 1.00 0.00 N ATOM 0 H GLN A 28 5.738 -0.532 4.293 1.00 0.00 H new ATOM 0 HA GLN A 28 3.871 -2.150 3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.568 -1.284 6.092 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.407 -2.891 5.412 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.483 -3.301 6.096 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.046 -2.205 4.851 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.711 -2.168 8.193 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.753 -0.867 8.778 1.00 0.00 H new ATOM 356 N CYS A 29 1.667 -1.039 2.930 1.00 0.00 N ATOM 357 CA CYS A 29 0.342 -0.440 2.792 1.00 0.00 C ATOM 358 C CYS A 29 0.448 1.043 3.061 1.00 0.00 C ATOM 359 O CYS A 29 -0.327 1.615 3.828 1.00 0.00 O ATOM 360 CB CYS A 29 -0.646 -1.083 3.767 1.00 0.00 C ATOM 361 SG CYS A 29 -1.129 -2.782 3.319 1.00 0.00 S ATOM 0 H CYS A 29 1.893 -1.743 2.227 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.027 -0.608 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.204 -1.093 4.763 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.542 -0.464 3.822 1.00 0.00 H new ATOM 366 N ALA A 30 1.437 1.652 2.430 1.00 0.00 N ATOM 367 CA ALA A 30 1.682 3.076 2.605 1.00 0.00 C ATOM 368 C ALA A 30 0.459 3.871 2.180 1.00 0.00 C ATOM 369 O ALA A 30 -0.667 3.417 2.384 1.00 0.00 O ATOM 370 CB ALA A 30 2.906 3.503 1.816 1.00 0.00 C ATOM 0 H ALA A 30 2.083 1.185 1.793 1.00 0.00 H new ATOM 0 HA ALA A 30 1.873 3.275 3.659 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.076 4.570 1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.776 2.948 2.166 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.746 3.298 0.757 1.00 0.00 H new ATOM 376 N GLU A 31 0.665 5.038 1.553 1.00 0.00 N ATOM 377 CA GLU A 31 -0.462 5.836 1.075 1.00 0.00 C ATOM 378 C GLU A 31 -1.497 4.888 0.496 1.00 0.00 C ATOM 379 O GLU A 31 -2.705 5.110 0.581 1.00 0.00 O ATOM 380 CB GLU A 31 -0.005 6.839 0.014 1.00 0.00 C ATOM 381 CG GLU A 31 -1.135 7.361 -0.858 1.00 0.00 C ATOM 382 CD GLU A 31 -1.358 6.513 -2.094 1.00 0.00 C ATOM 383 OE1 GLU A 31 -1.129 5.287 -2.022 1.00 0.00 O ATOM 384 OE2 GLU A 31 -1.760 7.075 -3.135 1.00 0.00 O ATOM 0 H GLU A 31 1.584 5.440 1.370 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.891 6.404 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.480 7.681 0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.744 6.367 -0.621 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.055 7.393 -0.274 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.913 8.385 -1.160 1.00 0.00 H new ATOM 391 N GLY A 32 -0.977 3.799 -0.052 1.00 0.00 N ATOM 392 CA GLY A 32 -1.792 2.755 -0.610 1.00 0.00 C ATOM 393 C GLY A 32 -1.173 1.406 -0.338 1.00 0.00 C ATOM 394 O GLY A 32 -0.668 1.161 0.757 1.00 0.00 O ATOM 0 H GLY A 32 0.026 3.624 -0.117 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.793 2.797 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.900 2.903 -1.684 1.00 0.00 H new ATOM 398 N LEU A 33 -1.194 0.531 -1.324 1.00 0.00 N ATOM 399 CA LEU A 33 -0.611 -0.793 -1.162 1.00 0.00 C ATOM 400 C LEU A 33 0.926 -0.730 -1.241 1.00 0.00 C ATOM 401 O LEU A 33 1.499 0.340 -1.431 1.00 0.00 O ATOM 402 CB LEU A 33 -1.173 -1.732 -2.230 1.00 0.00 C ATOM 403 CG LEU A 33 -1.087 -3.221 -1.913 1.00 0.00 C ATOM 404 CD1 LEU A 33 0.143 -3.819 -2.569 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.082 -3.458 -0.402 1.00 0.00 C ATOM 0 H LEU A 33 -1.605 0.708 -2.241 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.874 -1.178 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.219 -1.475 -2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.644 -1.547 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.969 -3.718 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.198 -4.883 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.081 -3.685 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.036 -3.320 -2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.020 -4.528 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.223 -2.955 0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.999 -3.060 0.032 1.00 0.00 H new ATOM 417 N CYS A 34 1.584 -1.880 -1.079 1.00 0.00 N ATOM 418 CA CYS A 34 3.043 -1.971 -1.122 1.00 0.00 C ATOM 419 C CYS A 34 3.462 -3.283 -1.769 1.00 0.00 C ATOM 420 O CYS A 34 2.694 -4.240 -1.796 1.00 0.00 O ATOM 421 CB CYS A 34 3.604 -1.873 0.296 1.00 0.00 C ATOM 422 SG CYS A 34 5.392 -1.555 0.415 1.00 0.00 S ATOM 0 H CYS A 34 1.120 -2.773 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 34 3.440 -1.148 -1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.076 -1.078 0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.383 -2.803 0.820 1.00 0.00 H new ATOM 427 N CYS A 35 4.670 -3.327 -2.310 1.00 0.00 N ATOM 428 CA CYS A 35 5.143 -4.539 -2.969 1.00 0.00 C ATOM 429 C CYS A 35 6.538 -4.946 -2.499 1.00 0.00 C ATOM 430 O CYS A 35 7.008 -6.041 -2.808 1.00 0.00 O ATOM 431 CB CYS A 35 5.118 -4.345 -4.497 1.00 0.00 C ATOM 432 SG CYS A 35 6.562 -5.016 -5.399 1.00 0.00 S ATOM 0 H CYS A 35 5.333 -2.552 -2.308 1.00 0.00 H new ATOM 0 HA CYS A 35 4.469 -5.351 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.216 -4.813 -4.891 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.042 -3.279 -4.709 1.00 0.00 H new ATOM 437 N ASP A 36 7.200 -4.066 -1.770 1.00 0.00 N ATOM 438 CA ASP A 36 8.545 -4.347 -1.281 1.00 0.00 C ATOM 439 C ASP A 36 8.499 -5.117 0.030 1.00 0.00 C ATOM 440 O ASP A 36 7.448 -5.217 0.662 1.00 0.00 O ATOM 441 CB ASP A 36 9.315 -3.039 -1.080 1.00 0.00 C ATOM 442 CG ASP A 36 10.665 -3.257 -0.427 1.00 0.00 C ATOM 443 OD1 ASP A 36 11.294 -4.299 -0.704 1.00 0.00 O ATOM 444 OD2 ASP A 36 11.093 -2.389 0.363 1.00 0.00 O ATOM 0 H ASP A 36 6.833 -3.153 -1.502 1.00 0.00 H new ATOM 0 HA ASP A 36 9.054 -4.959 -2.026 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.456 -2.552 -2.045 1.00 0.00 H new ATOM 0 HB3 ASP A 36 8.722 -2.362 -0.465 1.00 0.00 H new ATOM 449 N GLN A 37 9.647 -5.638 0.456 1.00 0.00 N ATOM 450 CA GLN A 37 9.720 -6.361 1.712 1.00 0.00 C ATOM 451 C GLN A 37 8.970 -5.579 2.783 1.00 0.00 C ATOM 452 O GLN A 37 8.502 -6.152 3.766 1.00 0.00 O ATOM 453 CB GLN A 37 11.176 -6.568 2.132 1.00 0.00 C ATOM 454 CG GLN A 37 11.979 -7.407 1.152 1.00 0.00 C ATOM 455 CD GLN A 37 12.176 -8.833 1.629 1.00 0.00 C ATOM 456 OE1 GLN A 37 11.872 -9.787 0.914 1.00 0.00 O ATOM 457 NE2 GLN A 37 12.688 -8.984 2.845 1.00 0.00 N ATOM 0 H GLN A 37 10.530 -5.571 -0.049 1.00 0.00 H new ATOM 0 HA GLN A 37 9.262 -7.342 1.587 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.655 -5.595 2.242 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.198 -7.047 3.111 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.471 -7.417 0.187 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.953 -6.943 0.995 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.926 -8.164 3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.844 -9.920 3.220 1.00 0.00 H new ATOM 466 N CYS A 38 8.867 -4.260 2.559 1.00 0.00 N ATOM 467 CA CYS A 38 8.175 -3.342 3.461 1.00 0.00 C ATOM 468 C CYS A 38 7.283 -4.081 4.454 1.00 0.00 C ATOM 469 O CYS A 38 7.382 -3.858 5.659 1.00 0.00 O ATOM 470 CB CYS A 38 7.350 -2.327 2.641 1.00 0.00 C ATOM 471 SG CYS A 38 6.052 -3.072 1.596 1.00 0.00 S ATOM 0 H CYS A 38 9.266 -3.803 1.739 1.00 0.00 H new ATOM 0 HA CYS A 38 8.929 -2.811 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.884 -1.619 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 38 8.027 -1.757 2.005 1.00 0.00 H new ATOM 476 N ARG A 39 6.423 -4.957 3.931 1.00 0.00 N ATOM 477 CA ARG A 39 5.489 -5.738 4.741 1.00 0.00 C ATOM 478 C ARG A 39 4.105 -5.106 4.667 1.00 0.00 C ATOM 479 O ARG A 39 3.870 -4.220 3.846 1.00 0.00 O ATOM 480 CB ARG A 39 5.952 -5.852 6.197 1.00 0.00 C ATOM 481 CG ARG A 39 5.471 -7.118 6.889 1.00 0.00 C ATOM 482 CD ARG A 39 6.633 -7.932 7.435 1.00 0.00 C ATOM 483 NE ARG A 39 7.267 -8.743 6.399 1.00 0.00 N ATOM 484 CZ ARG A 39 8.509 -9.209 6.486 1.00 0.00 C ATOM 485 NH1 ARG A 39 9.246 -8.944 7.556 1.00 0.00 N ATOM 486 NH2 ARG A 39 9.015 -9.941 5.503 1.00 0.00 N ATOM 0 H ARG A 39 6.355 -5.145 2.931 1.00 0.00 H new ATOM 0 HA ARG A 39 5.452 -6.750 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.041 -5.822 6.227 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.594 -4.985 6.753 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.796 -6.854 7.703 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.900 -7.724 6.185 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.372 -7.261 7.873 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.277 -8.580 8.236 1.00 0.00 H new ATOM 0 HE ARG A 39 6.727 -8.964 5.562 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.860 -8.382 8.314 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.199 -9.303 7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.451 -10.147 4.678 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.968 -10.298 5.571 1.00 0.00 H new ATOM 500 N PHE A 40 3.183 -5.568 5.502 1.00 0.00 N ATOM 501 CA PHE A 40 1.825 -5.034 5.486 1.00 0.00 C ATOM 502 C PHE A 40 1.100 -5.294 6.802 1.00 0.00 C ATOM 503 O PHE A 40 1.439 -6.217 7.542 1.00 0.00 O ATOM 504 CB PHE A 40 1.038 -5.650 4.329 1.00 0.00 C ATOM 505 CG PHE A 40 1.787 -5.644 3.027 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.753 -6.602 2.761 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.537 -4.674 2.073 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.451 -6.589 1.574 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.230 -4.658 0.889 1.00 0.00 C ATOM 510 CZ PHE A 40 3.191 -5.614 0.635 1.00 0.00 C ATOM 0 H PHE A 40 3.346 -6.302 6.191 1.00 0.00 H new ATOM 0 HA PHE A 40 1.894 -3.955 5.351 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.776 -6.677 4.584 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.103 -5.104 4.204 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.961 -7.368 3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.787 -3.920 2.262 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.201 -7.341 1.379 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.022 -3.895 0.154 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.738 -5.599 -0.296 1.00 0.00 H new ATOM 520 N MET A 41 0.095 -4.468 7.081 1.00 0.00 N ATOM 521 CA MET A 41 -0.689 -4.596 8.298 1.00 0.00 C ATOM 522 C MET A 41 -1.431 -5.927 8.332 1.00 0.00 C ATOM 523 O MET A 41 -1.257 -6.720 9.257 1.00 0.00 O ATOM 524 CB MET A 41 -1.686 -3.442 8.413 1.00 0.00 C ATOM 525 CG MET A 41 -1.744 -2.828 9.803 1.00 0.00 C ATOM 526 SD MET A 41 -0.704 -1.364 9.959 1.00 0.00 S ATOM 527 CE MET A 41 -1.457 -0.562 11.372 1.00 0.00 C ATOM 0 H MET A 41 -0.194 -3.700 6.475 1.00 0.00 H new ATOM 0 HA MET A 41 -0.003 -4.561 9.145 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.419 -2.668 7.693 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.679 -3.801 8.141 1.00 0.00 H new ATOM 0 HG2 MET A 41 -2.775 -2.563 10.036 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.432 -3.571 10.537 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.923 0.362 11.593 1.00 0.00 H new ATOM 0 HE2 MET A 41 -2.499 -0.334 11.148 1.00 0.00 H new ATOM 0 HE3 MET A 41 -1.408 -1.225 12.236 1.00 0.00 H new ATOM 537 N LYS A 42 -2.264 -6.161 7.321 1.00 0.00 N ATOM 538 CA LYS A 42 -3.036 -7.391 7.232 1.00 0.00 C ATOM 539 C LYS A 42 -4.163 -7.396 8.259 1.00 0.00 C ATOM 540 O LYS A 42 -4.377 -8.382 8.963 1.00 0.00 O ATOM 541 CB LYS A 42 -2.135 -8.613 7.424 1.00 0.00 C ATOM 542 CG LYS A 42 -1.761 -9.301 6.121 1.00 0.00 C ATOM 543 CD LYS A 42 -2.357 -10.697 6.035 1.00 0.00 C ATOM 544 CE LYS A 42 -1.327 -11.764 6.365 1.00 0.00 C ATOM 545 NZ LYS A 42 -0.096 -11.623 5.539 1.00 0.00 N ATOM 0 H LYS A 42 -2.420 -5.511 6.551 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.476 -7.441 6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.224 -8.306 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.641 -9.329 8.072 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.111 -8.703 5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.676 -9.362 6.039 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.199 -10.777 6.723 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.748 -10.865 5.032 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -1.065 -11.701 7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.762 -12.750 6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.315 -12.562 5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.337 -11.177 4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.594 -11.031 6.043 1.00 0.00 H new ATOM 559 N GLU A 43 -4.880 -6.282 8.326 1.00 0.00 N ATOM 560 CA GLU A 43 -5.995 -6.131 9.252 1.00 0.00 C ATOM 561 C GLU A 43 -6.788 -4.880 8.908 1.00 0.00 C ATOM 562 O GLU A 43 -7.215 -4.132 9.788 1.00 0.00 O ATOM 563 CB GLU A 43 -5.492 -6.056 10.693 1.00 0.00 C ATOM 564 CG GLU A 43 -6.601 -6.131 11.728 1.00 0.00 C ATOM 565 CD GLU A 43 -6.575 -7.426 12.517 1.00 0.00 C ATOM 566 OE1 GLU A 43 -5.567 -7.679 13.209 1.00 0.00 O ATOM 567 OE2 GLU A 43 -7.563 -8.186 12.443 1.00 0.00 O ATOM 0 H GLU A 43 -4.707 -5.462 7.744 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.644 -7.002 9.160 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.789 -6.870 10.866 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.942 -5.125 10.829 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.510 -5.289 12.415 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.565 -6.033 11.230 1.00 0.00 H new ATOM 574 N GLY A 44 -6.967 -4.660 7.613 1.00 0.00 N ATOM 575 CA GLY A 44 -7.692 -3.502 7.141 1.00 0.00 C ATOM 576 C GLY A 44 -6.924 -2.225 7.345 1.00 0.00 C ATOM 577 O GLY A 44 -7.421 -1.280 7.957 1.00 0.00 O ATOM 0 H GLY A 44 -6.618 -5.272 6.875 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.916 -3.623 6.081 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.647 -3.436 7.663 1.00 0.00 H new ATOM 581 N THR A 45 -5.707 -2.194 6.830 1.00 0.00 N ATOM 582 CA THR A 45 -4.870 -1.018 6.960 1.00 0.00 C ATOM 583 C THR A 45 -5.183 -0.010 5.856 1.00 0.00 C ATOM 584 O THR A 45 -5.783 1.032 6.111 1.00 0.00 O ATOM 585 CB THR A 45 -3.395 -1.436 6.990 1.00 0.00 C ATOM 586 OG1 THR A 45 -2.822 -1.100 8.237 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.534 -0.820 5.912 1.00 0.00 C ATOM 0 H THR A 45 -5.279 -2.967 6.320 1.00 0.00 H new ATOM 0 HA THR A 45 -5.083 -0.514 7.903 1.00 0.00 H new ATOM 0 HB THR A 45 -3.411 -2.512 6.815 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.861 -0.943 8.124 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.509 -1.176 6.017 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.919 -1.104 4.932 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.552 0.266 6.008 1.00 0.00 H new ATOM 595 N ILE A 46 -4.792 -0.336 4.638 1.00 0.00 N ATOM 596 CA ILE A 46 -5.044 0.524 3.491 1.00 0.00 C ATOM 597 C ILE A 46 -4.327 -0.016 2.250 1.00 0.00 C ATOM 598 O ILE A 46 -3.130 0.202 2.058 1.00 0.00 O ATOM 599 CB ILE A 46 -4.649 2.003 3.788 1.00 0.00 C ATOM 600 CG1 ILE A 46 -5.907 2.874 3.841 1.00 0.00 C ATOM 601 CG2 ILE A 46 -3.669 2.565 2.761 1.00 0.00 C ATOM 602 CD1 ILE A 46 -6.238 3.384 5.227 1.00 0.00 C ATOM 0 H ILE A 46 -4.294 -1.198 4.414 1.00 0.00 H new ATOM 0 HA ILE A 46 -6.115 0.518 3.290 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.144 2.016 4.754 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -5.777 3.725 3.172 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.752 2.298 3.464 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.428 3.597 3.015 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.757 1.968 2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.122 2.532 1.770 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.141 3.993 5.185 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -6.401 2.539 5.896 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -5.411 3.988 5.600 1.00 0.00 H new ATOM 614 N CYS A 47 -5.072 -0.742 1.421 1.00 0.00 N ATOM 615 CA CYS A 47 -4.519 -1.330 0.209 1.00 0.00 C ATOM 616 C CYS A 47 -4.777 -0.452 -1.008 1.00 0.00 C ATOM 617 O CYS A 47 -4.576 -0.888 -2.141 1.00 0.00 O ATOM 618 CB CYS A 47 -5.113 -2.708 -0.026 1.00 0.00 C ATOM 619 SG CYS A 47 -4.168 -3.699 -1.217 1.00 0.00 S ATOM 0 H CYS A 47 -6.062 -0.936 1.569 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.441 -1.414 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.163 -3.242 0.923 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.137 -2.599 -0.385 1.00 0.00 H new ATOM 624 N ARG A 48 -5.227 0.778 -0.754 1.00 0.00 N ATOM 625 CA ARG A 48 -5.530 1.753 -1.808 1.00 0.00 C ATOM 626 C ARG A 48 -5.051 1.296 -3.182 1.00 0.00 C ATOM 627 O ARG A 48 -3.851 1.168 -3.423 1.00 0.00 O ATOM 628 CB ARG A 48 -4.900 3.102 -1.471 1.00 0.00 C ATOM 629 CG ARG A 48 -5.173 3.564 -0.047 1.00 0.00 C ATOM 630 CD ARG A 48 -5.906 4.896 -0.025 1.00 0.00 C ATOM 631 NE ARG A 48 -5.617 5.659 1.186 1.00 0.00 N ATOM 632 CZ ARG A 48 -5.820 6.968 1.297 1.00 0.00 C ATOM 633 NH1 ARG A 48 -6.311 7.655 0.275 1.00 0.00 N ATOM 634 NH2 ARG A 48 -5.532 7.591 2.432 1.00 0.00 N ATOM 0 H ARG A 48 -5.393 1.129 0.189 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.615 1.846 -1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.823 3.038 -1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.276 3.853 -2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.766 2.812 0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -4.231 3.657 0.494 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.621 5.481 -0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -6.979 4.720 -0.095 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.239 5.160 1.991 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.534 7.179 -0.599 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.466 8.659 0.363 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.154 7.066 3.221 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -5.688 8.595 2.516 1.00 0.00 H new ATOM 648 N ARG A 49 -6.000 1.047 -4.080 1.00 0.00 N ATOM 649 CA ARG A 49 -5.676 0.600 -5.430 1.00 0.00 C ATOM 650 C ARG A 49 -5.775 1.746 -6.430 1.00 0.00 C ATOM 651 O ARG A 49 -5.444 1.587 -7.605 1.00 0.00 O ATOM 652 CB ARG A 49 -6.609 -0.536 -5.853 1.00 0.00 C ATOM 653 CG ARG A 49 -7.019 -1.451 -4.712 1.00 0.00 C ATOM 654 CD ARG A 49 -8.512 -1.737 -4.737 1.00 0.00 C ATOM 655 NE ARG A 49 -9.052 -1.695 -6.093 1.00 0.00 N ATOM 656 CZ ARG A 49 -8.704 -2.548 -7.051 1.00 0.00 C ATOM 657 NH1 ARG A 49 -7.824 -3.507 -6.800 1.00 0.00 N ATOM 658 NH2 ARG A 49 -9.237 -2.442 -8.261 1.00 0.00 N ATOM 0 H ARG A 49 -6.998 1.147 -3.897 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.648 0.238 -5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.505 -0.109 -6.303 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.117 -1.130 -6.623 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.467 -2.388 -4.779 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.751 -0.991 -3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -8.701 -2.718 -4.301 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.032 -1.007 -4.116 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.734 -0.971 -6.318 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.413 -3.591 -5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.558 -4.161 -7.536 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.915 -1.705 -8.457 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.969 -3.097 -8.995 1.00 0.00 H new ATOM 672 N ALA A 50 -6.238 2.899 -5.962 1.00 0.00 N ATOM 673 CA ALA A 50 -6.385 4.066 -6.822 1.00 0.00 C ATOM 674 C ALA A 50 -5.278 5.086 -6.571 1.00 0.00 C ATOM 675 O ALA A 50 -4.248 4.765 -5.978 1.00 0.00 O ATOM 676 CB ALA A 50 -7.751 4.694 -6.611 1.00 0.00 C ATOM 0 H ALA A 50 -6.518 3.050 -4.993 1.00 0.00 H new ATOM 0 HA ALA A 50 -6.300 3.740 -7.859 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -7.854 5.566 -7.257 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -8.527 3.968 -6.855 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -7.854 5.000 -5.570 1.00 0.00 H new ATOM 682 N ARG A 51 -5.493 6.316 -7.034 1.00 0.00 N ATOM 683 CA ARG A 51 -4.510 7.379 -6.869 1.00 0.00 C ATOM 684 C ARG A 51 -4.694 8.106 -5.539 1.00 0.00 C ATOM 685 O ARG A 51 -4.689 9.335 -5.490 1.00 0.00 O ATOM 686 CB ARG A 51 -4.612 8.375 -8.025 1.00 0.00 C ATOM 687 CG ARG A 51 -3.723 9.595 -7.855 1.00 0.00 C ATOM 688 CD ARG A 51 -3.126 10.040 -9.180 1.00 0.00 C ATOM 689 NE ARG A 51 -4.046 9.827 -10.293 1.00 0.00 N ATOM 690 CZ ARG A 51 -3.653 9.616 -11.545 1.00 0.00 C ATOM 691 NH1 ARG A 51 -2.360 9.596 -11.843 1.00 0.00 N ATOM 692 NH2 ARG A 51 -4.552 9.425 -12.501 1.00 0.00 N ATOM 0 H ARG A 51 -6.340 6.599 -7.526 1.00 0.00 H new ATOM 0 HA ARG A 51 -3.520 6.922 -6.871 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.348 7.870 -8.954 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.648 8.701 -8.123 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -4.303 10.411 -7.424 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.922 9.367 -7.152 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.864 11.097 -9.123 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.202 9.492 -9.364 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.047 9.841 -10.099 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.665 9.743 -11.111 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.061 9.434 -12.805 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.547 9.440 -12.276 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.249 9.263 -13.461 1.00 0.00 H new ATOM 706 N GLY A 52 -4.842 7.338 -4.463 1.00 0.00 N ATOM 707 CA GLY A 52 -5.010 7.921 -3.142 1.00 0.00 C ATOM 708 C GLY A 52 -6.217 8.836 -3.033 1.00 0.00 C ATOM 709 O GLY A 52 -7.183 8.517 -2.340 1.00 0.00 O ATOM 0 H GLY A 52 -4.849 6.318 -4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.104 7.120 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -4.113 8.484 -2.885 1.00 0.00 H new ATOM 713 N ASP A 53 -6.158 9.981 -3.707 1.00 0.00 N ATOM 714 CA ASP A 53 -7.249 10.948 -3.671 1.00 0.00 C ATOM 715 C ASP A 53 -8.478 10.417 -4.398 1.00 0.00 C ATOM 716 O ASP A 53 -9.607 10.790 -4.080 1.00 0.00 O ATOM 717 CB ASP A 53 -6.805 12.271 -4.299 1.00 0.00 C ATOM 718 CG ASP A 53 -6.718 13.393 -3.283 1.00 0.00 C ATOM 719 OD1 ASP A 53 -7.730 13.654 -2.599 1.00 0.00 O ATOM 720 OD2 ASP A 53 -5.639 14.012 -3.172 1.00 0.00 O ATOM 0 H ASP A 53 -5.366 10.261 -4.285 1.00 0.00 H new ATOM 0 HA ASP A 53 -7.514 11.116 -2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.832 12.137 -4.772 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.506 12.550 -5.085 1.00 0.00 H new ATOM 725 N ASP A 54 -8.254 9.541 -5.368 1.00 0.00 N ATOM 726 CA ASP A 54 -9.350 8.957 -6.129 1.00 0.00 C ATOM 727 C ASP A 54 -10.156 7.999 -5.256 1.00 0.00 C ATOM 728 O ASP A 54 -11.121 8.398 -4.605 1.00 0.00 O ATOM 729 CB ASP A 54 -8.809 8.220 -7.354 1.00 0.00 C ATOM 730 CG ASP A 54 -8.482 9.161 -8.497 1.00 0.00 C ATOM 731 OD1 ASP A 54 -8.814 10.361 -8.392 1.00 0.00 O ATOM 732 OD2 ASP A 54 -7.892 8.699 -9.496 1.00 0.00 O ATOM 0 H ASP A 54 -7.327 9.220 -5.646 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.006 9.761 -6.462 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.912 7.666 -7.075 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.544 7.488 -7.688 1.00 0.00 H new ATOM 737 N LEU A 55 -9.744 6.737 -5.241 1.00 0.00 N ATOM 738 CA LEU A 55 -10.415 5.718 -4.441 1.00 0.00 C ATOM 739 C LEU A 55 -9.527 5.277 -3.281 1.00 0.00 C ATOM 740 O LEU A 55 -8.687 6.043 -2.808 1.00 0.00 O ATOM 741 CB LEU A 55 -10.786 4.512 -5.308 1.00 0.00 C ATOM 742 CG LEU A 55 -11.489 4.848 -6.627 1.00 0.00 C ATOM 743 CD1 LEU A 55 -12.264 6.151 -6.506 1.00 0.00 C ATOM 744 CD2 LEU A 55 -10.480 4.930 -7.762 1.00 0.00 C ATOM 0 H LEU A 55 -8.946 6.393 -5.775 1.00 0.00 H new ATOM 0 HA LEU A 55 -11.330 6.151 -4.036 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -9.878 3.952 -5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -11.432 3.853 -4.728 1.00 0.00 H new ATOM 0 HG LEU A 55 -12.197 4.050 -6.851 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -12.756 6.371 -7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -13.014 6.056 -5.721 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -11.578 6.961 -6.256 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -10.997 5.169 -8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -9.748 5.708 -7.543 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -9.971 3.972 -7.866 1.00 0.00 H new ATOM 756 N ASP A 56 -9.717 4.043 -2.821 1.00 0.00 N ATOM 757 CA ASP A 56 -8.930 3.514 -1.710 1.00 0.00 C ATOM 758 C ASP A 56 -9.010 1.994 -1.642 1.00 0.00 C ATOM 759 O ASP A 56 -9.299 1.325 -2.635 1.00 0.00 O ATOM 760 CB ASP A 56 -9.413 4.114 -0.388 1.00 0.00 C ATOM 761 CG ASP A 56 -9.717 5.595 -0.497 1.00 0.00 C ATOM 762 OD1 ASP A 56 -10.751 5.946 -1.104 1.00 0.00 O ATOM 763 OD2 ASP A 56 -8.921 6.405 0.023 1.00 0.00 O ATOM 0 H ASP A 56 -10.406 3.393 -3.198 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.890 3.793 -1.880 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.308 3.586 -0.059 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.652 3.958 0.377 1.00 0.00 H new ATOM 768 N ASP A 57 -8.741 1.466 -0.456 1.00 0.00 N ATOM 769 CA ASP A 57 -8.772 0.025 -0.218 1.00 0.00 C ATOM 770 C ASP A 57 -8.199 -0.301 1.159 1.00 0.00 C ATOM 771 O ASP A 57 -7.425 0.477 1.713 1.00 0.00 O ATOM 772 CB ASP A 57 -7.983 -0.714 -1.300 1.00 0.00 C ATOM 773 CG ASP A 57 -8.729 -1.921 -1.833 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.850 -1.744 -2.355 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.193 -3.044 -1.727 1.00 0.00 O ATOM 0 H ASP A 57 -8.496 2.019 0.366 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.810 -0.305 -0.254 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.769 -0.030 -2.121 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.024 -1.033 -0.893 1.00 0.00 H new ATOM 780 N TYR A 58 -8.581 -1.455 1.706 1.00 0.00 N ATOM 781 CA TYR A 58 -8.101 -1.881 3.021 1.00 0.00 C ATOM 782 C TYR A 58 -7.056 -2.990 2.895 1.00 0.00 C ATOM 783 O TYR A 58 -6.944 -3.629 1.850 1.00 0.00 O ATOM 784 CB TYR A 58 -9.271 -2.347 3.888 1.00 0.00 C ATOM 785 CG TYR A 58 -10.031 -1.210 4.533 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.791 0.108 4.164 1.00 0.00 C ATOM 787 CD2 TYR A 58 -10.986 -1.454 5.511 1.00 0.00 C ATOM 788 CE1 TYR A 58 -10.481 1.151 4.752 1.00 0.00 C ATOM 789 CE2 TYR A 58 -11.681 -0.417 6.104 1.00 0.00 C ATOM 790 CZ TYR A 58 -11.425 0.883 5.721 1.00 0.00 C ATOM 791 OH TYR A 58 -12.115 1.918 6.310 1.00 0.00 O ATOM 0 H TYR A 58 -9.221 -2.111 1.259 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.626 -1.025 3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.957 -2.931 3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.895 -3.011 4.667 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.053 0.321 3.405 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -11.189 -2.471 5.813 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.282 2.170 4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.421 -0.624 6.863 1.00 0.00 H new ATOM 0 HH TYR A 58 -12.743 1.558 6.971 1.00 0.00 H new ATOM 801 N CYS A 59 -6.277 -3.199 3.959 1.00 0.00 N ATOM 802 CA CYS A 59 -5.222 -4.214 3.949 1.00 0.00 C ATOM 803 C CYS A 59 -5.485 -5.357 4.932 1.00 0.00 C ATOM 804 O CYS A 59 -5.178 -5.252 6.118 1.00 0.00 O ATOM 805 CB CYS A 59 -3.878 -3.572 4.283 1.00 0.00 C ATOM 806 SG CYS A 59 -3.112 -2.653 2.908 1.00 0.00 S ATOM 0 H CYS A 59 -6.356 -2.681 4.834 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.208 -4.638 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.014 -2.893 5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.189 -4.351 4.610 1.00 0.00 H new ATOM 811 N ASN A 60 -6.017 -6.463 4.417 1.00 0.00 N ATOM 812 CA ASN A 60 -6.287 -7.652 5.224 1.00 0.00 C ATOM 813 C ASN A 60 -5.383 -8.782 4.760 1.00 0.00 C ATOM 814 O ASN A 60 -4.324 -9.032 5.331 1.00 0.00 O ATOM 815 CB ASN A 60 -7.757 -8.061 5.105 1.00 0.00 C ATOM 816 CG ASN A 60 -8.658 -7.224 5.991 1.00 0.00 C ATOM 817 OD1 ASN A 60 -8.451 -5.912 5.974 1.00 0.00 O flip ATOM 818 ND2 ASN A 60 -9.531 -7.750 6.682 1.00 0.00 N flip ATOM 0 H ASN A 60 -6.272 -6.561 3.434 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.084 -7.431 6.272 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.077 -7.962 4.068 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -7.863 -9.112 5.372 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -9.655 -8.762 6.664 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -10.130 -7.173 7.272 1.00 0.00 H new ATOM 825 N GLY A 61 -5.785 -9.416 3.680 1.00 0.00 N ATOM 826 CA GLY A 61 -4.978 -10.465 3.088 1.00 0.00 C ATOM 827 C GLY A 61 -4.158 -9.868 1.968 1.00 0.00 C ATOM 828 O GLY A 61 -4.076 -10.414 0.868 1.00 0.00 O ATOM 0 H GLY A 61 -6.662 -9.226 3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.325 -10.910 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.615 -11.263 2.707 1.00 0.00 H new ATOM 832 N ILE A 62 -3.614 -8.689 2.259 1.00 0.00 N ATOM 833 CA ILE A 62 -2.849 -7.905 1.297 1.00 0.00 C ATOM 834 C ILE A 62 -1.342 -8.156 1.305 1.00 0.00 C ATOM 835 O ILE A 62 -0.571 -7.229 1.547 1.00 0.00 O ATOM 836 CB ILE A 62 -3.071 -6.402 1.550 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.818 -6.028 3.019 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.484 -6.008 1.165 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.856 -6.928 3.766 1.00 0.00 C ATOM 0 H ILE A 62 -3.693 -8.249 3.176 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.221 -8.226 0.324 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.356 -5.859 0.932 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.436 -5.008 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.772 -6.030 3.545 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.628 -4.943 1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.645 -6.219 0.108 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.196 -6.578 1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.749 -6.575 4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.241 -7.948 3.771 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.884 -6.910 3.273 1.00 0.00 H new ATOM 851 N SER A 63 -0.903 -9.364 0.981 1.00 0.00 N ATOM 852 CA SER A 63 0.531 -9.618 0.911 1.00 0.00 C ATOM 853 C SER A 63 1.080 -8.908 -0.317 1.00 0.00 C ATOM 854 O SER A 63 1.526 -9.539 -1.275 1.00 0.00 O ATOM 855 CB SER A 63 0.829 -11.111 0.838 1.00 0.00 C ATOM 856 OG SER A 63 -0.101 -11.781 0.005 1.00 0.00 O ATOM 0 H SER A 63 -1.499 -10.164 0.768 1.00 0.00 H new ATOM 0 HA SER A 63 1.009 -9.239 1.814 1.00 0.00 H new ATOM 0 HB2 SER A 63 1.839 -11.264 0.457 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.798 -11.540 1.840 1.00 0.00 H new ATOM 0 HG SER A 63 0.115 -12.736 -0.025 1.00 0.00 H new ATOM 862 N ALA A 64 0.988 -7.584 -0.288 1.00 0.00 N ATOM 863 CA ALA A 64 1.410 -6.741 -1.393 1.00 0.00 C ATOM 864 C ALA A 64 0.326 -6.715 -2.465 1.00 0.00 C ATOM 865 O ALA A 64 0.578 -6.395 -3.626 1.00 0.00 O ATOM 866 CB ALA A 64 2.743 -7.184 -1.969 1.00 0.00 C ATOM 0 H ALA A 64 0.616 -7.065 0.508 1.00 0.00 H new ATOM 0 HA ALA A 64 1.556 -5.730 -1.013 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.020 -6.526 -2.793 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.508 -7.137 -1.194 1.00 0.00 H new ATOM 0 HB3 ALA A 64 2.659 -8.207 -2.335 1.00 0.00 H new ATOM 872 N GLY A 65 -0.891 -7.048 -2.040 1.00 0.00 N ATOM 873 CA GLY A 65 -2.038 -7.059 -2.927 1.00 0.00 C ATOM 874 C GLY A 65 -3.284 -6.589 -2.203 1.00 0.00 C ATOM 875 O GLY A 65 -3.211 -6.238 -1.029 1.00 0.00 O ATOM 0 H GLY A 65 -1.103 -7.315 -1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.846 -6.415 -3.785 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -2.195 -8.066 -3.313 1.00 0.00 H new ATOM 879 N CYS A 66 -4.423 -6.574 -2.888 1.00 0.00 N ATOM 880 CA CYS A 66 -5.671 -6.126 -2.270 1.00 0.00 C ATOM 881 C CYS A 66 -6.710 -7.241 -2.224 1.00 0.00 C ATOM 882 O CYS A 66 -6.925 -7.946 -3.210 1.00 0.00 O ATOM 883 CB CYS A 66 -6.233 -4.925 -3.032 1.00 0.00 C ATOM 884 SG CYS A 66 -5.175 -3.450 -2.957 1.00 0.00 S ATOM 0 H CYS A 66 -4.510 -6.863 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.445 -5.835 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -6.378 -5.204 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.215 -4.677 -2.629 1.00 0.00 H new ATOM 889 N PRO A 67 -7.381 -7.405 -1.070 1.00 0.00 N ATOM 890 CA PRO A 67 -8.416 -8.425 -0.885 1.00 0.00 C ATOM 891 C PRO A 67 -9.403 -8.462 -2.046 1.00 0.00 C ATOM 892 O PRO A 67 -9.251 -7.732 -3.026 1.00 0.00 O ATOM 893 CB PRO A 67 -9.129 -7.991 0.410 1.00 0.00 C ATOM 894 CG PRO A 67 -8.575 -6.641 0.743 1.00 0.00 C ATOM 895 CD PRO A 67 -7.202 -6.608 0.148 1.00 0.00 C ATOM 0 HA PRO A 67 -7.992 -9.428 -0.835 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.209 -7.947 0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -8.943 -8.701 1.216 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.200 -5.849 0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.538 -6.488 1.822 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.877 -5.591 -0.073 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.457 -7.043 0.815 1.00 0.00 H new ATOM 903 N ARG A 68 -10.416 -9.313 -1.928 1.00 0.00 N ATOM 904 CA ARG A 68 -11.430 -9.442 -2.968 1.00 0.00 C ATOM 905 C ARG A 68 -12.761 -8.863 -2.499 1.00 0.00 C ATOM 906 O ARG A 68 -13.811 -9.150 -3.074 1.00 0.00 O ATOM 907 CB ARG A 68 -11.607 -10.910 -3.359 1.00 0.00 C ATOM 908 CG ARG A 68 -10.459 -11.462 -4.187 1.00 0.00 C ATOM 909 CD ARG A 68 -10.918 -12.594 -5.092 1.00 0.00 C ATOM 910 NE ARG A 68 -10.057 -13.768 -4.982 1.00 0.00 N ATOM 911 CZ ARG A 68 -8.921 -13.912 -5.656 1.00 0.00 C ATOM 912 NH1 ARG A 68 -8.511 -12.959 -6.482 1.00 0.00 N ATOM 913 NH2 ARG A 68 -8.192 -15.010 -5.504 1.00 0.00 N ATOM 0 H ARG A 68 -10.557 -9.924 -1.123 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.096 -8.881 -3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.712 -11.508 -2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.534 -11.018 -3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -10.028 -10.664 -4.791 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.671 -11.821 -3.525 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.941 -12.870 -4.836 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.930 -12.249 -6.126 1.00 0.00 H new ATOM 0 HE ARG A 68 -10.343 -14.519 -4.353 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -9.068 -12.113 -6.601 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -7.639 -13.072 -6.998 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -8.503 -15.745 -4.869 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -7.320 -15.119 -6.022 1.00 0.00 H new ATOM 927 N ASN A 69 -12.710 -8.048 -1.451 1.00 0.00 N ATOM 928 CA ASN A 69 -13.911 -7.429 -0.903 1.00 0.00 C ATOM 929 C ASN A 69 -13.824 -5.908 -0.979 1.00 0.00 C ATOM 930 O ASN A 69 -12.751 -5.327 -0.816 1.00 0.00 O ATOM 931 CB ASN A 69 -14.121 -7.868 0.546 1.00 0.00 C ATOM 932 CG ASN A 69 -14.412 -9.352 0.664 1.00 0.00 C ATOM 933 OD1 ASN A 69 -15.341 -9.866 0.040 1.00 0.00 O ATOM 934 ND2 ASN A 69 -13.617 -10.049 1.467 1.00 0.00 N ATOM 0 H ASN A 69 -11.849 -7.801 -0.964 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.762 -7.756 -1.501 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -13.231 -7.628 1.128 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -14.947 -7.303 0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -13.764 -11.051 1.586 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -12.859 -9.582 1.965 1.00 0.00 H new ATOM 941 N PRO A 70 -14.962 -5.245 -1.230 1.00 0.00 N ATOM 942 CA PRO A 70 -15.024 -3.783 -1.332 1.00 0.00 C ATOM 943 C PRO A 70 -14.890 -3.099 0.025 1.00 0.00 C ATOM 944 O PRO A 70 -15.193 -3.689 1.062 1.00 0.00 O ATOM 945 CB PRO A 70 -16.412 -3.533 -1.921 1.00 0.00 C ATOM 946 CG PRO A 70 -17.224 -4.702 -1.481 1.00 0.00 C ATOM 947 CD PRO A 70 -16.279 -5.872 -1.438 1.00 0.00 C ATOM 0 HA PRO A 70 -14.209 -3.380 -1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -16.835 -2.597 -1.556 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -16.374 -3.463 -3.008 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -17.667 -4.522 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.045 -4.889 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -16.528 -6.559 -0.630 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.308 -6.446 -2.364 1.00 0.00 H new ATOM 955 N PHE A 71 -14.436 -1.850 0.008 1.00 0.00 N ATOM 956 CA PHE A 71 -14.262 -1.080 1.235 1.00 0.00 C ATOM 957 C PHE A 71 -14.635 0.382 1.015 1.00 0.00 C ATOM 958 O PHE A 71 -15.604 0.880 1.589 1.00 0.00 O ATOM 959 CB PHE A 71 -12.817 -1.180 1.726 1.00 0.00 C ATOM 960 CG PHE A 71 -12.244 -2.564 1.627 1.00 0.00 C ATOM 961 CD1 PHE A 71 -12.561 -3.529 2.569 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.388 -2.900 0.591 1.00 0.00 C ATOM 963 CE1 PHE A 71 -12.036 -4.803 2.480 1.00 0.00 C ATOM 964 CE2 PHE A 71 -10.859 -4.173 0.496 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.183 -5.126 1.442 1.00 0.00 C ATOM 0 H PHE A 71 -14.182 -1.349 -0.843 1.00 0.00 H new ATOM 0 HA PHE A 71 -14.925 -1.497 1.993 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -12.197 -0.496 1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -12.771 -0.850 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -13.227 -3.282 3.383 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.131 -2.158 -0.151 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -12.292 -5.546 3.221 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.193 -4.423 -0.317 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.770 -6.122 1.370 1.00 0.00 H new ATOM 975 N HIS A 72 -13.859 1.065 0.180 1.00 0.00 N ATOM 976 CA HIS A 72 -14.106 2.471 -0.118 1.00 0.00 C ATOM 977 C HIS A 72 -15.074 2.616 -1.288 1.00 0.00 C ATOM 978 O HIS A 72 -16.204 3.072 -1.119 1.00 0.00 O ATOM 979 CB HIS A 72 -12.790 3.183 -0.438 1.00 0.00 C ATOM 980 CG HIS A 72 -12.902 4.676 -0.436 1.00 0.00 C ATOM 981 ND1 HIS A 72 -13.273 5.404 -1.547 1.00 0.00 N ATOM 982 CD2 HIS A 72 -12.689 5.580 0.550 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.282 6.691 -1.245 1.00 0.00 C ATOM 984 NE2 HIS A 72 -12.933 6.823 0.021 1.00 0.00 N ATOM 0 H HIS A 72 -13.053 0.667 -0.303 1.00 0.00 H new ATOM 0 HA HIS A 72 -14.556 2.931 0.762 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -12.037 2.882 0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.437 2.855 -1.415 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -12.384 5.363 1.563 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -13.532 7.497 -1.919 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -12.857 7.706 0.525 1.00 0.00 H new ATOM 993 N ALA A 73 -14.622 2.224 -2.475 1.00 0.00 N ATOM 994 CA ALA A 73 -15.447 2.309 -3.674 1.00 0.00 C ATOM 995 C ALA A 73 -14.682 1.827 -4.902 1.00 0.00 C ATOM 996 O ALA A 73 -13.445 1.685 -4.809 1.00 0.00 O ATOM 997 CB ALA A 73 -15.933 3.736 -3.879 1.00 0.00 C ATOM 998 OXT ALA A 73 -15.327 1.596 -5.946 1.00 0.00 O ATOM 0 H ALA A 73 -13.688 1.844 -2.632 1.00 0.00 H new ATOM 0 HA ALA A 73 -16.311 1.658 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -16.548 3.785 -4.778 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -16.524 4.046 -3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.076 4.400 -3.989 1.00 0.00 H new TER 1004 ALA A 73