USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HE2:sc= 0.0362 K(o=1.1,f=-2.1) USER MOD Set 1.2: A 39 TYR OH : rot 133:sc= 1.07 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -1.14! USER MOD Single : A 4 THR OG1 : rot 141:sc= 0.747 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.273 X(o=-0.27,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.33! C(o=-1.3!,f=-1.8!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 10.142 12.760 -2.067 1.00 0.00 N ATOM 2 CA TRP A 1 9.798 11.498 -2.783 1.00 0.00 C ATOM 3 C TRP A 1 8.305 11.182 -2.606 1.00 0.00 C ATOM 4 O TRP A 1 7.470 11.708 -3.314 1.00 0.00 O ATOM 5 CB TRP A 1 10.679 10.428 -2.135 1.00 0.00 C ATOM 6 CG TRP A 1 10.505 9.130 -2.856 1.00 0.00 C ATOM 7 CD1 TRP A 1 10.093 9.001 -4.139 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.735 7.778 -2.363 1.00 0.00 C ATOM 9 NE1 TRP A 1 10.054 7.657 -4.464 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.440 6.863 -3.402 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.165 7.262 -1.127 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.569 5.486 -3.223 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.296 5.875 -0.943 1.00 0.00 C ATOM 14 CH2 TRP A 1 10.997 4.990 -1.989 1.00 0.00 C ATOM 0 H1 TRP A 1 11.154 12.966 -2.192 1.00 0.00 H new ATOM 0 H2 TRP A 1 9.579 13.544 -2.455 1.00 0.00 H new ATOM 0 H3 TRP A 1 9.934 12.652 -1.054 1.00 0.00 H new ATOM 0 HA TRP A 1 9.972 11.560 -3.857 1.00 0.00 H new ATOM 0 HB2 TRP A 1 11.724 10.736 -2.166 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.413 10.311 -1.085 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.837 9.815 -4.801 1.00 0.00 H new ATOM 0 HE1 TRP A 1 9.774 7.297 -5.376 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.396 7.936 -0.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 10.340 4.808 -4.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 11.629 5.489 0.009 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.098 3.925 -1.841 1.00 0.00 H new ATOM 27 N CYS A 2 7.954 10.335 -1.671 1.00 0.00 N ATOM 28 CA CYS A 2 6.510 10.012 -1.473 1.00 0.00 C ATOM 29 C CYS A 2 6.145 10.093 0.016 1.00 0.00 C ATOM 30 O CYS A 2 6.885 10.625 0.819 1.00 0.00 O ATOM 31 CB CYS A 2 6.336 8.589 -2.042 1.00 0.00 C ATOM 32 SG CYS A 2 6.508 7.327 -0.746 1.00 0.00 S ATOM 0 H CYS A 2 8.599 9.857 -1.042 1.00 0.00 H new ATOM 0 HA CYS A 2 5.847 10.715 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.355 8.500 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.078 8.415 -2.822 1.00 0.00 H new ATOM 37 N SER A 3 5.008 9.569 0.388 1.00 0.00 N ATOM 38 CA SER A 3 4.598 9.616 1.822 1.00 0.00 C ATOM 39 C SER A 3 3.654 8.454 2.141 1.00 0.00 C ATOM 40 O SER A 3 3.916 7.649 3.012 1.00 0.00 O ATOM 41 CB SER A 3 3.874 10.952 1.987 1.00 0.00 C ATOM 42 OG SER A 3 2.584 10.862 1.397 1.00 0.00 O ATOM 0 H SER A 3 4.346 9.111 -0.238 1.00 0.00 H new ATOM 0 HA SER A 3 5.450 9.529 2.496 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.787 11.203 3.044 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.447 11.750 1.516 1.00 0.00 H new ATOM 0 HG SER A 3 2.116 11.716 1.502 1.00 0.00 H new ATOM 48 N THR A 4 2.555 8.361 1.442 1.00 0.00 N ATOM 49 CA THR A 4 1.594 7.251 1.708 1.00 0.00 C ATOM 50 C THR A 4 2.106 5.947 1.087 1.00 0.00 C ATOM 51 O THR A 4 1.405 5.281 0.350 1.00 0.00 O ATOM 52 CB THR A 4 0.288 7.684 1.038 1.00 0.00 C ATOM 53 OG1 THR A 4 0.511 7.871 -0.352 1.00 0.00 O ATOM 54 CG2 THR A 4 -0.203 8.993 1.658 1.00 0.00 C ATOM 0 H THR A 4 2.281 9.004 0.699 1.00 0.00 H new ATOM 0 HA THR A 4 1.464 7.067 2.774 1.00 0.00 H new ATOM 0 HB THR A 4 -0.467 6.912 1.187 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.258 7.532 -0.855 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.133 9.297 1.177 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.376 8.848 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.550 9.768 1.515 1.00 0.00 H new ATOM 62 N CYS A 5 3.323 5.577 1.380 1.00 0.00 N ATOM 63 CA CYS A 5 3.878 4.317 0.804 1.00 0.00 C ATOM 64 C CYS A 5 4.210 3.328 1.925 1.00 0.00 C ATOM 65 O CYS A 5 4.727 3.700 2.959 1.00 0.00 O ATOM 66 CB CYS A 5 5.155 4.738 0.071 1.00 0.00 C ATOM 67 SG CYS A 5 4.829 6.216 -0.925 1.00 0.00 S ATOM 0 H CYS A 5 3.957 6.091 1.992 1.00 0.00 H new ATOM 0 HA CYS A 5 3.170 3.824 0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.949 4.940 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.503 3.927 -0.568 1.00 0.00 H new ATOM 72 N LEU A 6 3.922 2.070 1.727 1.00 0.00 N ATOM 73 CA LEU A 6 4.229 1.061 2.783 1.00 0.00 C ATOM 74 C LEU A 6 5.496 0.290 2.419 1.00 0.00 C ATOM 75 O LEU A 6 5.836 0.144 1.262 1.00 0.00 O ATOM 76 CB LEU A 6 3.029 0.114 2.801 1.00 0.00 C ATOM 77 CG LEU A 6 1.796 0.860 3.302 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.649 -0.129 3.514 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.120 1.557 4.626 1.00 0.00 C ATOM 0 H LEU A 6 3.489 1.697 0.882 1.00 0.00 H new ATOM 0 HA LEU A 6 4.396 1.527 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.847 -0.278 1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.237 -0.740 3.446 1.00 0.00 H new ATOM 0 HG LEU A 6 1.501 1.605 2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.231 0.406 3.872 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.415 -0.622 2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.944 -0.876 4.251 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.238 2.089 4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.418 0.813 5.365 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.935 2.265 4.475 1.00 0.00 H new ATOM 91 N ASP A 7 6.191 -0.215 3.396 1.00 0.00 N ATOM 92 CA ASP A 7 7.427 -0.989 3.100 1.00 0.00 C ATOM 93 C ASP A 7 7.056 -2.431 2.749 1.00 0.00 C ATOM 94 O ASP A 7 7.907 -3.291 2.630 1.00 0.00 O ATOM 95 CB ASP A 7 8.246 -0.947 4.390 1.00 0.00 C ATOM 96 CG ASP A 7 9.711 -1.255 4.075 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.293 -0.525 3.290 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.225 -2.216 4.624 1.00 0.00 O ATOM 0 H ASP A 7 5.958 -0.126 4.385 1.00 0.00 H new ATOM 0 HA ASP A 7 7.984 -0.580 2.257 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.162 0.035 4.855 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.856 -1.672 5.104 1.00 0.00 H new ATOM 103 N LEU A 8 5.788 -2.705 2.588 1.00 0.00 N ATOM 104 CA LEU A 8 5.365 -4.094 2.252 1.00 0.00 C ATOM 105 C LEU A 8 5.421 -4.321 0.741 1.00 0.00 C ATOM 106 O LEU A 8 4.795 -3.618 -0.028 1.00 0.00 O ATOM 107 CB LEU A 8 3.924 -4.203 2.753 1.00 0.00 C ATOM 108 CG LEU A 8 3.919 -4.672 4.209 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.498 -4.583 4.768 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.403 -6.123 4.277 1.00 0.00 C ATOM 0 H LEU A 8 5.030 -2.028 2.675 1.00 0.00 H new ATOM 0 HA LEU A 8 6.016 -4.840 2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.426 -3.237 2.670 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.365 -4.904 2.133 1.00 0.00 H new ATOM 0 HG LEU A 8 4.582 -4.038 4.798 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.494 -4.917 5.806 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.151 -3.551 4.718 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.835 -5.218 4.180 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.400 -6.459 5.314 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.739 -6.756 3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.415 -6.188 3.877 1.00 0.00 H new ATOM 122 N ALA A 9 6.160 -5.304 0.311 1.00 0.00 N ATOM 123 CA ALA A 9 6.248 -5.586 -1.148 1.00 0.00 C ATOM 124 C ALA A 9 4.912 -6.143 -1.641 1.00 0.00 C ATOM 125 O ALA A 9 4.485 -7.205 -1.233 1.00 0.00 O ATOM 126 CB ALA A 9 7.353 -6.633 -1.277 1.00 0.00 C ATOM 0 H ALA A 9 6.707 -5.925 0.907 1.00 0.00 H new ATOM 0 HA ALA A 9 6.465 -4.697 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.483 -6.898 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.286 -6.227 -0.887 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.079 -7.523 -0.710 1.00 0.00 H new ATOM 132 N CYS A 10 4.239 -5.432 -2.502 1.00 0.00 N ATOM 133 CA CYS A 10 2.923 -5.927 -2.996 1.00 0.00 C ATOM 134 C CYS A 10 3.033 -7.386 -3.453 1.00 0.00 C ATOM 135 O CYS A 10 4.093 -7.980 -3.430 1.00 0.00 O ATOM 136 CB CYS A 10 2.548 -4.996 -4.160 1.00 0.00 C ATOM 137 SG CYS A 10 3.389 -5.515 -5.680 1.00 0.00 S ATOM 0 H CYS A 10 4.540 -4.535 -2.883 1.00 0.00 H new ATOM 0 HA CYS A 10 2.159 -5.912 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.469 -5.009 -4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.823 -3.970 -3.917 1.00 0.00 H new ATOM 142 N GLY A 11 1.938 -7.963 -3.858 1.00 0.00 N ATOM 143 CA GLY A 11 1.952 -9.382 -4.309 1.00 0.00 C ATOM 144 C GLY A 11 0.618 -10.023 -3.931 1.00 0.00 C ATOM 145 O GLY A 11 0.147 -10.939 -4.576 1.00 0.00 O ATOM 0 H GLY A 11 1.026 -7.509 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.106 -9.436 -5.387 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.777 -9.920 -3.842 1.00 0.00 H new ATOM 149 N ALA A 12 0.003 -9.534 -2.889 1.00 0.00 N ATOM 150 CA ALA A 12 -1.309 -10.090 -2.454 1.00 0.00 C ATOM 151 C ALA A 12 -2.201 -8.957 -1.936 1.00 0.00 C ATOM 152 O ALA A 12 -1.799 -8.167 -1.105 1.00 0.00 O ATOM 153 CB ALA A 12 -0.975 -11.074 -1.333 1.00 0.00 C ATOM 0 H ALA A 12 0.356 -8.767 -2.316 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.848 -10.578 -3.266 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.894 -11.526 -0.960 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.317 -11.854 -1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.475 -10.545 -0.521 1.00 0.00 H new ATOM 159 N SER A 13 -3.405 -8.865 -2.428 1.00 0.00 N ATOM 160 CA SER A 13 -4.320 -7.775 -1.975 1.00 0.00 C ATOM 161 C SER A 13 -4.425 -7.748 -0.445 1.00 0.00 C ATOM 162 O SER A 13 -3.966 -6.828 0.203 1.00 0.00 O ATOM 163 CB SER A 13 -5.674 -8.118 -2.596 1.00 0.00 C ATOM 164 OG SER A 13 -6.004 -7.139 -3.572 1.00 0.00 O ATOM 0 H SER A 13 -3.797 -9.498 -3.125 1.00 0.00 H new ATOM 0 HA SER A 13 -3.961 -6.791 -2.277 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.637 -9.107 -3.054 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.443 -8.152 -1.824 1.00 0.00 H new ATOM 0 HG SER A 13 -6.871 -7.357 -3.974 1.00 0.00 H new ATOM 170 N ARG A 14 -5.037 -8.743 0.133 1.00 0.00 N ATOM 171 CA ARG A 14 -5.192 -8.777 1.618 1.00 0.00 C ATOM 172 C ARG A 14 -3.885 -8.393 2.322 1.00 0.00 C ATOM 173 O ARG A 14 -3.892 -7.685 3.309 1.00 0.00 O ATOM 174 CB ARG A 14 -5.573 -10.224 1.933 1.00 0.00 C ATOM 175 CG ARG A 14 -6.934 -10.262 2.635 1.00 0.00 C ATOM 176 CD ARG A 14 -7.969 -9.482 1.816 1.00 0.00 C ATOM 177 NE ARG A 14 -8.688 -10.512 1.015 1.00 0.00 N ATOM 178 CZ ARG A 14 -9.864 -10.246 0.507 1.00 0.00 C ATOM 179 NH1 ARG A 14 -10.429 -9.088 0.723 1.00 0.00 N ATOM 180 NH2 ARG A 14 -10.477 -11.142 -0.218 1.00 0.00 N ATOM 0 H ARG A 14 -5.440 -9.540 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.940 -8.065 1.966 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.612 -10.808 1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.813 -10.680 2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.260 -11.295 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.850 -9.833 3.633 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.655 -8.937 2.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.488 -8.746 1.171 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.263 -11.426 0.862 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.953 -8.386 1.290 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.346 -8.886 0.325 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.039 -12.047 -0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.394 -10.937 -0.615 1.00 0.00 H new ATOM 194 N GLU A 15 -2.766 -8.852 1.834 1.00 0.00 N ATOM 195 CA GLU A 15 -1.473 -8.506 2.494 1.00 0.00 C ATOM 196 C GLU A 15 -1.287 -6.985 2.537 1.00 0.00 C ATOM 197 O GLU A 15 -0.863 -6.432 3.532 1.00 0.00 O ATOM 198 CB GLU A 15 -0.397 -9.159 1.627 1.00 0.00 C ATOM 199 CG GLU A 15 0.881 -9.342 2.444 1.00 0.00 C ATOM 200 CD GLU A 15 1.509 -10.694 2.105 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.873 -10.883 0.956 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.612 -11.519 2.997 1.00 0.00 O ATOM 0 H GLU A 15 -2.689 -9.449 1.011 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.430 -8.856 3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.747 -10.124 1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.196 -8.540 0.753 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.583 -8.537 2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.656 -9.290 3.509 1.00 0.00 H new ATOM 209 N CYS A 16 -1.603 -6.305 1.469 1.00 0.00 N ATOM 210 CA CYS A 16 -1.446 -4.821 1.456 1.00 0.00 C ATOM 211 C CYS A 16 -2.737 -4.146 1.928 1.00 0.00 C ATOM 212 O CYS A 16 -2.750 -2.982 2.274 1.00 0.00 O ATOM 213 CB CYS A 16 -1.164 -4.465 -0.002 1.00 0.00 C ATOM 214 SG CYS A 16 0.549 -4.879 -0.404 1.00 0.00 S ATOM 0 H CYS A 16 -1.963 -6.711 0.605 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.650 -4.487 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.844 -5.008 -0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.341 -3.402 -0.169 1.00 0.00 H new ATOM 219 N TYR A 17 -3.822 -4.870 1.943 1.00 0.00 N ATOM 220 CA TYR A 17 -5.114 -4.274 2.391 1.00 0.00 C ATOM 221 C TYR A 17 -5.153 -4.202 3.922 1.00 0.00 C ATOM 222 O TYR A 17 -5.527 -3.200 4.499 1.00 0.00 O ATOM 223 CB TYR A 17 -6.183 -5.232 1.855 1.00 0.00 C ATOM 224 CG TYR A 17 -7.463 -5.079 2.643 1.00 0.00 C ATOM 225 CD1 TYR A 17 -8.419 -4.134 2.254 1.00 0.00 C ATOM 226 CD2 TYR A 17 -7.692 -5.888 3.761 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.606 -3.998 2.984 1.00 0.00 C ATOM 228 CE2 TYR A 17 -8.879 -5.753 4.492 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.836 -4.808 4.103 1.00 0.00 C ATOM 230 OH TYR A 17 -11.005 -4.673 4.823 1.00 0.00 O ATOM 0 H TYR A 17 -3.871 -5.850 1.664 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.263 -3.257 2.029 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.370 -5.027 0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.827 -6.260 1.922 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.241 -3.510 1.391 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.953 -6.617 4.061 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.344 -3.269 2.684 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.056 -6.377 5.355 1.00 0.00 H new ATOM 0 HH TYR A 17 -11.006 -5.311 5.567 1.00 0.00 H new ATOM 240 N ASP A 18 -4.765 -5.259 4.578 1.00 0.00 N ATOM 241 CA ASP A 18 -4.770 -5.267 6.069 1.00 0.00 C ATOM 242 C ASP A 18 -3.917 -4.121 6.636 1.00 0.00 C ATOM 243 O ASP A 18 -4.348 -3.422 7.532 1.00 0.00 O ATOM 244 CB ASP A 18 -4.166 -6.618 6.450 1.00 0.00 C ATOM 245 CG ASP A 18 -5.285 -7.646 6.628 1.00 0.00 C ATOM 246 OD1 ASP A 18 -6.054 -7.823 5.697 1.00 0.00 O ATOM 247 OD2 ASP A 18 -5.354 -8.239 7.692 1.00 0.00 O ATOM 0 H ASP A 18 -4.442 -6.124 4.144 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.774 -5.127 6.471 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.473 -6.949 5.677 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.593 -6.525 7.373 1.00 0.00 H new ATOM 252 N PRO A 19 -2.727 -3.969 6.108 1.00 0.00 N ATOM 253 CA PRO A 19 -1.814 -2.900 6.595 1.00 0.00 C ATOM 254 C PRO A 19 -2.312 -1.511 6.182 1.00 0.00 C ATOM 255 O PRO A 19 -2.483 -0.633 7.004 1.00 0.00 O ATOM 256 CB PRO A 19 -0.488 -3.223 5.911 1.00 0.00 C ATOM 257 CG PRO A 19 -0.857 -4.008 4.696 1.00 0.00 C ATOM 258 CD PRO A 19 -2.119 -4.758 5.026 1.00 0.00 C ATOM 0 HA PRO A 19 -1.741 -2.875 7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.050 -2.313 5.644 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.165 -3.798 6.568 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.012 -3.348 3.842 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.058 -4.698 4.425 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.780 -4.827 4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.905 -5.778 5.347 1.00 0.00 H new ATOM 266 N CYS A 20 -2.535 -1.305 4.916 1.00 0.00 N ATOM 267 CA CYS A 20 -3.011 0.027 4.445 1.00 0.00 C ATOM 268 C CYS A 20 -4.274 0.437 5.202 1.00 0.00 C ATOM 269 O CYS A 20 -4.460 1.588 5.547 1.00 0.00 O ATOM 270 CB CYS A 20 -3.318 -0.171 2.961 1.00 0.00 C ATOM 271 SG CYS A 20 -3.428 1.441 2.146 1.00 0.00 S ATOM 0 H CYS A 20 -2.408 -2.003 4.183 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.274 0.813 4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.538 -0.773 2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.255 -0.715 2.842 1.00 0.00 H new ATOM 276 N PHE A 21 -5.142 -0.499 5.460 1.00 0.00 N ATOM 277 CA PHE A 21 -6.400 -0.171 6.192 1.00 0.00 C ATOM 278 C PHE A 21 -6.108 0.054 7.678 1.00 0.00 C ATOM 279 O PHE A 21 -6.787 0.808 8.347 1.00 0.00 O ATOM 280 CB PHE A 21 -7.297 -1.395 5.999 1.00 0.00 C ATOM 281 CG PHE A 21 -8.639 -1.155 6.649 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.429 -0.071 6.248 1.00 0.00 C ATOM 283 CD2 PHE A 21 -9.095 -2.022 7.649 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.675 0.146 6.848 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.342 -1.805 8.248 1.00 0.00 C ATOM 286 CZ PHE A 21 -11.132 -0.721 7.847 1.00 0.00 C ATOM 0 H PHE A 21 -5.037 -1.479 5.196 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.868 0.741 5.822 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.429 -1.596 4.936 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.824 -2.276 6.434 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.077 0.598 5.476 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.485 -2.858 7.958 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -11.284 0.983 6.540 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.694 -2.474 9.019 1.00 0.00 H new ATOM 0 HZ PHE A 21 -12.094 -0.554 8.309 1.00 0.00 H new ATOM 296 N LYS A 22 -5.106 -0.597 8.201 1.00 0.00 N ATOM 297 CA LYS A 22 -4.774 -0.423 9.644 1.00 0.00 C ATOM 298 C LYS A 22 -3.766 0.716 9.834 1.00 0.00 C ATOM 299 O LYS A 22 -3.692 1.321 10.885 1.00 0.00 O ATOM 300 CB LYS A 22 -4.161 -1.758 10.068 1.00 0.00 C ATOM 301 CG LYS A 22 -4.407 -1.983 11.561 1.00 0.00 C ATOM 302 CD LYS A 22 -5.906 -2.160 11.814 1.00 0.00 C ATOM 303 CE LYS A 22 -6.127 -2.648 13.247 1.00 0.00 C ATOM 304 NZ LYS A 22 -7.563 -3.040 13.302 1.00 0.00 N ATOM 0 H LYS A 22 -4.502 -1.242 7.692 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.650 -0.164 10.238 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.600 -2.571 9.490 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.091 -1.761 9.861 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.864 -2.865 11.900 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.029 -1.136 12.134 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.426 -1.215 11.656 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.323 -2.876 11.106 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.478 -3.492 13.481 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.904 -1.864 13.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.792 -3.386 14.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.157 -2.215 13.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.744 -3.793 12.608 1.00 0.00 H new ATOM 318 N ALA A 23 -2.981 1.008 8.832 1.00 0.00 N ATOM 319 CA ALA A 23 -1.972 2.101 8.970 1.00 0.00 C ATOM 320 C ALA A 23 -2.563 3.448 8.544 1.00 0.00 C ATOM 321 O ALA A 23 -2.666 4.367 9.332 1.00 0.00 O ATOM 322 CB ALA A 23 -0.829 1.702 8.038 1.00 0.00 C ATOM 0 H ALA A 23 -2.993 0.539 7.926 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.642 2.220 10.002 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.044 2.457 8.082 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.425 0.739 8.350 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.202 1.625 7.017 1.00 0.00 H new ATOM 328 N PHE A 24 -2.945 3.578 7.303 1.00 0.00 N ATOM 329 CA PHE A 24 -3.519 4.872 6.835 1.00 0.00 C ATOM 330 C PHE A 24 -4.975 5.003 7.289 1.00 0.00 C ATOM 331 O PHE A 24 -5.404 6.050 7.734 1.00 0.00 O ATOM 332 CB PHE A 24 -3.430 4.815 5.310 1.00 0.00 C ATOM 333 CG PHE A 24 -1.995 5.012 4.885 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.285 6.141 5.314 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.373 4.066 4.062 1.00 0.00 C ATOM 336 CE1 PHE A 24 0.046 6.322 4.920 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.042 4.247 3.668 1.00 0.00 C ATOM 338 CZ PHE A 24 0.668 5.375 4.097 1.00 0.00 C ATOM 0 H PHE A 24 -2.885 2.847 6.595 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.986 5.732 7.241 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.800 3.855 4.949 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.061 5.586 4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.764 6.872 5.949 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.920 3.196 3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.593 7.192 5.251 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.437 3.517 3.033 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.695 5.515 3.793 1.00 0.00 H new ATOM 348 N GLY A 25 -5.738 3.950 7.184 1.00 0.00 N ATOM 349 CA GLY A 25 -7.163 4.020 7.613 1.00 0.00 C ATOM 350 C GLY A 25 -8.042 3.297 6.592 1.00 0.00 C ATOM 351 O GLY A 25 -8.672 2.303 6.894 1.00 0.00 O ATOM 0 H GLY A 25 -5.437 3.046 6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.280 3.564 8.596 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.475 5.060 7.705 1.00 0.00 H new ATOM 355 N ARG A 26 -8.093 3.790 5.385 1.00 0.00 N ATOM 356 CA ARG A 26 -8.935 3.129 4.347 1.00 0.00 C ATOM 357 C ARG A 26 -8.084 2.190 3.485 1.00 0.00 C ATOM 358 O ARG A 26 -6.902 2.401 3.303 1.00 0.00 O ATOM 359 CB ARG A 26 -9.489 4.275 3.500 1.00 0.00 C ATOM 360 CG ARG A 26 -10.209 5.278 4.403 1.00 0.00 C ATOM 361 CD ARG A 26 -11.158 6.136 3.562 1.00 0.00 C ATOM 362 NE ARG A 26 -10.311 6.683 2.466 1.00 0.00 N ATOM 363 CZ ARG A 26 -10.808 7.543 1.618 1.00 0.00 C ATOM 364 NH1 ARG A 26 -12.047 7.941 1.733 1.00 0.00 N ATOM 365 NH2 ARG A 26 -10.062 8.008 0.653 1.00 0.00 N ATOM 0 H ARG A 26 -7.589 4.620 5.073 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.727 2.522 4.786 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.679 4.769 2.964 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.177 3.886 2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.768 4.751 5.176 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.483 5.912 4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.981 5.542 3.166 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.599 6.936 4.157 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.340 6.385 2.377 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.631 7.580 2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.431 8.613 1.068 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.094 7.700 0.563 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.447 8.680 -0.011 1.00 0.00 H new ATOM 379 N ALA A 27 -8.680 1.158 2.952 1.00 0.00 N ATOM 380 CA ALA A 27 -7.908 0.209 2.098 1.00 0.00 C ATOM 381 C ALA A 27 -7.957 0.659 0.636 1.00 0.00 C ATOM 382 O ALA A 27 -8.783 0.212 -0.134 1.00 0.00 O ATOM 383 CB ALA A 27 -8.609 -1.139 2.268 1.00 0.00 C ATOM 0 H ALA A 27 -9.667 0.931 3.071 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.857 0.159 2.381 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.098 -1.893 1.669 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.584 -1.432 3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.645 -1.054 1.939 1.00 0.00 H new ATOM 389 N HIS A 28 -7.081 1.544 0.248 1.00 0.00 N ATOM 390 CA HIS A 28 -7.080 2.025 -1.164 1.00 0.00 C ATOM 391 C HIS A 28 -5.654 2.372 -1.601 1.00 0.00 C ATOM 392 O HIS A 28 -5.199 3.486 -1.437 1.00 0.00 O ATOM 393 CB HIS A 28 -7.958 3.277 -1.152 1.00 0.00 C ATOM 394 CG HIS A 28 -8.447 3.564 -2.545 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.742 3.988 -2.799 1.00 0.00 N ATOM 396 CD2 HIS A 28 -7.828 3.496 -3.768 1.00 0.00 C ATOM 397 CE1 HIS A 28 -9.859 4.158 -4.129 1.00 0.00 C ATOM 398 NE2 HIS A 28 -8.721 3.872 -4.767 1.00 0.00 N ATOM 0 H HIS A 28 -6.365 1.956 0.847 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.451 1.273 -1.860 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.805 3.133 -0.481 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.391 4.127 -0.772 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -10.473 4.143 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -6.803 3.196 -3.931 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.763 4.486 -4.621 1.00 0.00 H new ATOM 406 N GLY A 29 -4.944 1.426 -2.154 1.00 0.00 N ATOM 407 CA GLY A 29 -3.548 1.708 -2.596 1.00 0.00 C ATOM 408 C GLY A 29 -3.211 0.864 -3.826 1.00 0.00 C ATOM 409 O GLY A 29 -4.046 0.158 -4.357 1.00 0.00 O ATOM 0 H GLY A 29 -5.269 0.473 -2.318 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.438 2.767 -2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.850 1.486 -1.789 1.00 0.00 H new ATOM 413 N LYS A 30 -1.990 0.935 -4.284 1.00 0.00 N ATOM 414 CA LYS A 30 -1.592 0.142 -5.484 1.00 0.00 C ATOM 415 C LYS A 30 -0.196 -0.455 -5.283 1.00 0.00 C ATOM 416 O LYS A 30 0.456 -0.203 -4.292 1.00 0.00 O ATOM 417 CB LYS A 30 -1.578 1.151 -6.632 1.00 0.00 C ATOM 418 CG LYS A 30 -2.060 0.472 -7.914 1.00 0.00 C ATOM 419 CD LYS A 30 -3.555 0.735 -8.101 1.00 0.00 C ATOM 420 CE LYS A 30 -3.785 1.420 -9.450 1.00 0.00 C ATOM 421 NZ LYS A 30 -4.934 0.692 -10.058 1.00 0.00 N ATOM 0 H LYS A 30 -1.250 1.508 -3.879 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.270 -0.690 -5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.220 1.998 -6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.571 1.544 -6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.503 0.852 -8.771 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.872 -0.601 -7.862 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.109 -0.203 -8.058 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.929 1.364 -7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.011 2.479 -9.322 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.899 1.357 -10.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.153 1.104 -10.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.687 -0.312 -10.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.765 0.775 -9.438 1.00 0.00 H new ATOM 435 N CYS A 31 0.271 -1.239 -6.218 1.00 0.00 N ATOM 436 CA CYS A 31 1.631 -1.840 -6.077 1.00 0.00 C ATOM 437 C CYS A 31 2.623 -1.093 -6.976 1.00 0.00 C ATOM 438 O CYS A 31 2.725 -1.361 -8.157 1.00 0.00 O ATOM 439 CB CYS A 31 1.475 -3.300 -6.525 1.00 0.00 C ATOM 440 SG CYS A 31 3.093 -3.990 -6.975 1.00 0.00 S ATOM 0 H CYS A 31 -0.228 -1.489 -7.071 1.00 0.00 H new ATOM 0 HA CYS A 31 2.013 -1.776 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.030 -3.889 -5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.797 -3.357 -7.377 1.00 0.00 H new ATOM 445 N MET A 32 3.357 -0.163 -6.428 1.00 0.00 N ATOM 446 CA MET A 32 4.340 0.591 -7.257 1.00 0.00 C ATOM 447 C MET A 32 5.769 0.197 -6.872 1.00 0.00 C ATOM 448 O MET A 32 6.082 0.018 -5.712 1.00 0.00 O ATOM 449 CB MET A 32 4.088 2.065 -6.936 1.00 0.00 C ATOM 450 CG MET A 32 3.510 2.763 -8.168 1.00 0.00 C ATOM 451 SD MET A 32 4.785 3.801 -8.925 1.00 0.00 S ATOM 452 CE MET A 32 4.947 2.876 -10.472 1.00 0.00 C ATOM 0 H MET A 32 3.319 0.107 -5.445 1.00 0.00 H new ATOM 0 HA MET A 32 4.226 0.381 -8.321 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.397 2.153 -6.097 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.018 2.547 -6.635 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.155 2.023 -8.885 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.651 3.371 -7.885 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.697 3.352 -11.103 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.252 1.853 -10.254 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.989 2.866 -10.992 1.00 0.00 H new ATOM 462 N ASN A 33 6.637 0.062 -7.837 1.00 0.00 N ATOM 463 CA ASN A 33 8.044 -0.320 -7.524 1.00 0.00 C ATOM 464 C ASN A 33 8.069 -1.619 -6.713 1.00 0.00 C ATOM 465 O ASN A 33 8.906 -1.807 -5.854 1.00 0.00 O ATOM 466 CB ASN A 33 8.592 0.843 -6.697 1.00 0.00 C ATOM 467 CG ASN A 33 8.722 2.083 -7.585 1.00 0.00 C ATOM 468 OD1 ASN A 33 8.298 3.158 -7.212 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.294 1.978 -8.753 1.00 0.00 N ATOM 0 H ASN A 33 6.434 0.199 -8.827 1.00 0.00 H new ATOM 0 HA ASN A 33 8.637 -0.496 -8.421 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.928 1.051 -5.858 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.563 0.579 -6.278 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.385 2.799 -9.352 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.650 1.075 -9.067 1.00 0.00 H new ATOM 476 N ASN A 34 7.153 -2.512 -6.981 1.00 0.00 N ATOM 477 CA ASN A 34 7.111 -3.804 -6.229 1.00 0.00 C ATOM 478 C ASN A 34 6.655 -3.561 -4.786 1.00 0.00 C ATOM 479 O ASN A 34 6.586 -4.472 -3.984 1.00 0.00 O ATOM 480 CB ASN A 34 8.543 -4.347 -6.261 1.00 0.00 C ATOM 481 CG ASN A 34 9.153 -4.113 -7.645 1.00 0.00 C ATOM 482 OD1 ASN A 34 10.079 -3.341 -7.792 1.00 0.00 O ATOM 483 ND2 ASN A 34 8.665 -4.750 -8.675 1.00 0.00 N ATOM 0 H ASN A 34 6.429 -2.403 -7.691 1.00 0.00 H new ATOM 0 HA ASN A 34 6.408 -4.510 -6.671 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.146 -3.854 -5.499 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.544 -5.412 -6.028 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.061 -4.599 -9.603 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.887 -5.398 -8.552 1.00 0.00 H new ATOM 490 N LYS A 35 6.333 -2.340 -4.452 1.00 0.00 N ATOM 491 CA LYS A 35 5.873 -2.038 -3.067 1.00 0.00 C ATOM 492 C LYS A 35 4.468 -1.432 -3.113 1.00 0.00 C ATOM 493 O LYS A 35 4.161 -0.620 -3.963 1.00 0.00 O ATOM 494 CB LYS A 35 6.880 -1.025 -2.522 1.00 0.00 C ATOM 495 CG LYS A 35 8.296 -1.592 -2.647 1.00 0.00 C ATOM 496 CD LYS A 35 8.682 -2.293 -1.343 1.00 0.00 C ATOM 497 CE LYS A 35 10.038 -2.982 -1.515 1.00 0.00 C ATOM 498 NZ LYS A 35 10.464 -3.342 -0.134 1.00 0.00 N ATOM 0 H LYS A 35 6.369 -1.537 -5.081 1.00 0.00 H new ATOM 0 HA LYS A 35 5.821 -2.928 -2.440 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.803 -0.088 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.658 -0.801 -1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.346 -2.295 -3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.002 -0.791 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.731 -1.569 -0.529 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.922 -3.026 -1.073 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.954 -3.867 -2.146 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.760 -2.319 -1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.387 -3.819 -0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.542 -2.479 0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.761 -3.979 0.291 1.00 0.00 H new ATOM 512 N CYS A 36 3.610 -1.823 -2.213 1.00 0.00 N ATOM 513 CA CYS A 36 2.224 -1.273 -2.221 1.00 0.00 C ATOM 514 C CYS A 36 2.221 0.199 -1.805 1.00 0.00 C ATOM 515 O CYS A 36 2.571 0.543 -0.694 1.00 0.00 O ATOM 516 CB CYS A 36 1.458 -2.115 -1.204 1.00 0.00 C ATOM 517 SG CYS A 36 0.979 -3.681 -1.970 1.00 0.00 S ATOM 0 H CYS A 36 3.807 -2.498 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 36 1.776 -1.317 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.078 -2.300 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.573 -1.578 -0.862 1.00 0.00 H new ATOM 522 N ARG A 37 1.819 1.069 -2.690 1.00 0.00 N ATOM 523 CA ARG A 37 1.781 2.519 -2.353 1.00 0.00 C ATOM 524 C ARG A 37 0.336 2.957 -2.103 1.00 0.00 C ATOM 525 O ARG A 37 -0.462 3.047 -3.016 1.00 0.00 O ATOM 526 CB ARG A 37 2.354 3.225 -3.581 1.00 0.00 C ATOM 527 CG ARG A 37 3.397 4.251 -3.137 1.00 0.00 C ATOM 528 CD ARG A 37 3.947 4.989 -4.361 1.00 0.00 C ATOM 529 NE ARG A 37 3.461 6.389 -4.210 1.00 0.00 N ATOM 530 CZ ARG A 37 3.809 7.303 -5.076 1.00 0.00 C ATOM 531 NH1 ARG A 37 4.581 6.995 -6.083 1.00 0.00 N ATOM 532 NH2 ARG A 37 3.382 8.528 -4.933 1.00 0.00 N ATOM 0 H ARG A 37 1.514 0.837 -3.635 1.00 0.00 H new ATOM 0 HA ARG A 37 2.347 2.754 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.807 2.497 -4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.556 3.718 -4.136 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.950 4.962 -2.442 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.208 3.753 -2.605 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.036 4.949 -4.391 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.586 4.543 -5.288 1.00 0.00 H new ATOM 0 HE ARG A 37 2.854 6.635 -3.428 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.915 6.038 -6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.850 7.712 -6.757 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.779 8.769 -4.147 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.652 9.244 -5.607 1.00 0.00 H new ATOM 546 N CYS A 38 -0.009 3.225 -0.874 1.00 0.00 N ATOM 547 CA CYS A 38 -1.404 3.651 -0.567 1.00 0.00 C ATOM 548 C CYS A 38 -1.614 5.115 -0.962 1.00 0.00 C ATOM 549 O CYS A 38 -0.806 5.971 -0.663 1.00 0.00 O ATOM 550 CB CYS A 38 -1.547 3.480 0.945 1.00 0.00 C ATOM 551 SG CYS A 38 -1.592 1.718 1.352 1.00 0.00 S ATOM 0 H CYS A 38 0.614 3.168 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.142 3.066 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.713 3.961 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.458 3.968 1.292 1.00 0.00 H new ATOM 556 N TYR A 39 -2.697 5.407 -1.626 1.00 0.00 N ATOM 557 CA TYR A 39 -2.967 6.815 -2.036 1.00 0.00 C ATOM 558 C TYR A 39 -4.443 7.148 -1.805 1.00 0.00 C ATOM 559 O TYR A 39 -5.257 6.274 -1.584 1.00 0.00 O ATOM 560 CB TYR A 39 -2.631 6.872 -3.526 1.00 0.00 C ATOM 561 CG TYR A 39 -3.646 6.070 -4.303 1.00 0.00 C ATOM 562 CD1 TYR A 39 -3.461 4.694 -4.483 1.00 0.00 C ATOM 563 CD2 TYR A 39 -4.773 6.702 -4.844 1.00 0.00 C ATOM 564 CE1 TYR A 39 -4.402 3.950 -5.203 1.00 0.00 C ATOM 565 CE2 TYR A 39 -5.715 5.956 -5.564 1.00 0.00 C ATOM 566 CZ TYR A 39 -5.530 4.580 -5.744 1.00 0.00 C ATOM 567 OH TYR A 39 -6.458 3.845 -6.452 1.00 0.00 O ATOM 0 H TYR A 39 -3.409 4.731 -1.903 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.380 7.533 -1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.629 7.906 -3.870 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.630 6.477 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.592 4.207 -4.066 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.916 7.764 -4.706 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.258 2.889 -5.342 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -6.585 6.443 -5.981 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.360 4.074 -6.145 1.00 0.00 H new ATOM 577 N THR A 40 -4.796 8.403 -1.851 1.00 0.00 N ATOM 578 CA THR A 40 -6.222 8.781 -1.631 1.00 0.00 C ATOM 579 C THR A 40 -6.688 9.748 -2.723 1.00 0.00 C ATOM 580 O THR A 40 -5.962 9.915 -3.688 1.00 0.00 O ATOM 581 CB THR A 40 -6.243 9.466 -0.263 1.00 0.00 C ATOM 582 OG1 THR A 40 -5.362 10.580 -0.283 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.794 8.478 0.814 1.00 0.00 C ATOM 584 OXT THR A 40 -7.764 10.303 -2.574 1.00 0.00 O ATOM 0 H THR A 40 -4.162 9.181 -2.031 1.00 0.00 H new ATOM 0 HA THR A 40 -6.888 7.919 -1.666 1.00 0.00 H new ATOM 0 HB THR A 40 -7.255 9.804 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.374 11.022 0.591 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.810 8.969 1.787 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.470 7.623 0.828 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.782 8.137 0.596 1.00 0.00 H new TER 592 THR A 40