USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot 143:sc= -3.38! USER MOD Set 1.2: A 27 GLN : amide:sc= -3.12! C(o=-6.5!,f=-12!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -108:sc= -1.77! (180deg=-1.16) USER MOD Set 2.2: A 19 ASN : amide:sc= -0.0116 K(o=-1.8,f=-20!) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.00555 (180deg=0) USER MOD Single : A 3 SER OG : rot 65:sc= 1.22! USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.00091) USER MOD Single : A 28 GLN : amide:sc=-0.00288 X(o=-0.0029,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0.13 USER MOD Single : A 34 LYS NZ :NH3+ -148:sc= -0.0737 (180deg=-0.617) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.135 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.490 -8.964 -1.799 1.00 0.00 N ATOM 2 CA CYS A 1 3.177 -8.882 -1.096 1.00 0.00 C ATOM 3 C CYS A 1 3.300 -8.009 0.164 1.00 0.00 C ATOM 4 O CYS A 1 2.875 -8.395 1.235 1.00 0.00 O ATOM 5 CB CYS A 1 2.736 -10.291 -0.686 1.00 0.00 C ATOM 6 SG CYS A 1 1.410 -10.871 -1.762 1.00 0.00 S ATOM 0 H1 CYS A 1 4.570 -9.883 -2.279 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.556 -8.200 -2.501 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.261 -8.866 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 1 2.443 -8.438 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.583 -10.975 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.397 -10.286 0.350 1.00 0.00 H new ATOM 13 N GLY A 2 3.861 -6.837 0.061 1.00 0.00 N ATOM 14 CA GLY A 2 3.974 -5.982 1.275 1.00 0.00 C ATOM 15 C GLY A 2 2.588 -5.844 1.917 1.00 0.00 C ATOM 16 O GLY A 2 1.641 -5.412 1.291 1.00 0.00 O ATOM 0 H GLY A 2 4.241 -6.438 -0.797 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.675 -6.424 1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.366 -5.000 1.009 1.00 0.00 H new ATOM 20 N SER A 3 2.463 -6.224 3.160 1.00 0.00 N ATOM 21 CA SER A 3 1.141 -6.136 3.854 1.00 0.00 C ATOM 22 C SER A 3 1.129 -4.912 4.777 1.00 0.00 C ATOM 23 O SER A 3 1.976 -4.050 4.679 1.00 0.00 O ATOM 24 CB SER A 3 0.923 -7.407 4.674 1.00 0.00 C ATOM 25 OG SER A 3 -0.183 -7.223 5.547 1.00 0.00 O ATOM 0 H SER A 3 3.224 -6.594 3.730 1.00 0.00 H new ATOM 0 HA SER A 3 0.342 -6.036 3.119 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.740 -8.253 4.012 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.819 -7.640 5.249 1.00 0.00 H new ATOM 0 HG SER A 3 -1.001 -7.107 5.019 1.00 0.00 H new ATOM 31 N LYS A 4 0.171 -4.818 5.667 1.00 0.00 N ATOM 32 CA LYS A 4 0.121 -3.629 6.576 1.00 0.00 C ATOM 33 C LYS A 4 1.537 -3.270 7.012 1.00 0.00 C ATOM 34 O LYS A 4 2.208 -4.037 7.674 1.00 0.00 O ATOM 35 CB LYS A 4 -0.718 -3.942 7.832 1.00 0.00 C ATOM 36 CG LYS A 4 -1.682 -2.777 8.150 1.00 0.00 C ATOM 37 CD LYS A 4 -1.578 -2.394 9.632 1.00 0.00 C ATOM 38 CE LYS A 4 -1.936 -3.594 10.516 1.00 0.00 C ATOM 39 NZ LYS A 4 -2.318 -3.105 11.871 1.00 0.00 N ATOM 0 H LYS A 4 -0.571 -5.505 5.803 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.335 -2.798 6.038 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.287 -4.859 7.676 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.058 -4.117 8.682 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.442 -1.916 7.526 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.706 -3.067 7.913 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.567 -2.056 9.858 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.248 -1.562 9.848 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.759 -4.155 10.073 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.088 -4.275 10.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.562 -3.915 12.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.520 -2.587 12.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.139 -2.471 11.793 1.00 0.00 H new ATOM 53 N ARG A 5 2.000 -2.111 6.648 1.00 0.00 N ATOM 54 CA ARG A 5 3.369 -1.719 7.047 1.00 0.00 C ATOM 55 C ARG A 5 4.358 -2.736 6.469 1.00 0.00 C ATOM 56 O ARG A 5 4.726 -3.696 7.117 1.00 0.00 O ATOM 57 CB ARG A 5 3.461 -1.716 8.581 1.00 0.00 C ATOM 58 CG ARG A 5 4.267 -0.504 9.064 1.00 0.00 C ATOM 59 CD ARG A 5 4.904 -0.834 10.415 1.00 0.00 C ATOM 60 NE ARG A 5 3.842 -1.282 11.368 1.00 0.00 N ATOM 61 CZ ARG A 5 3.926 -2.448 11.965 1.00 0.00 C ATOM 62 NH1 ARG A 5 4.928 -3.248 11.714 1.00 0.00 N ATOM 63 NH2 ARG A 5 3.002 -2.819 12.807 1.00 0.00 N ATOM 0 H ARG A 5 1.490 -1.423 6.094 1.00 0.00 H new ATOM 0 HA ARG A 5 3.605 -0.724 6.670 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.460 -1.691 9.012 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.933 -2.636 8.925 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.038 -0.251 8.336 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.618 0.367 9.157 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.654 -1.616 10.295 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.418 0.042 10.811 1.00 0.00 H new ATOM 0 HE ARG A 5 3.044 -0.675 11.556 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.651 -2.968 11.051 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.988 -4.153 12.181 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.213 -2.203 13.002 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.068 -3.725 13.270 1.00 0.00 H new ATOM 77 N ALA A 6 4.789 -2.538 5.253 1.00 0.00 N ATOM 78 CA ALA A 6 5.748 -3.508 4.646 1.00 0.00 C ATOM 79 C ALA A 6 6.161 -3.046 3.243 1.00 0.00 C ATOM 80 O ALA A 6 5.357 -2.588 2.455 1.00 0.00 O ATOM 81 CB ALA A 6 5.083 -4.883 4.550 1.00 0.00 C ATOM 0 H ALA A 6 4.522 -1.754 4.657 1.00 0.00 H new ATOM 0 HA ALA A 6 6.637 -3.566 5.274 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.780 -5.594 4.107 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.803 -5.222 5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.191 -4.813 3.927 1.00 0.00 H new ATOM 87 N TRP A 7 7.430 -3.158 2.947 1.00 0.00 N ATOM 88 CA TRP A 7 7.969 -2.725 1.623 1.00 0.00 C ATOM 89 C TRP A 7 7.097 -3.219 0.459 1.00 0.00 C ATOM 90 O TRP A 7 6.682 -4.360 0.417 1.00 0.00 O ATOM 91 CB TRP A 7 9.390 -3.278 1.464 1.00 0.00 C ATOM 92 CG TRP A 7 9.842 -3.096 0.052 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.067 -1.904 -0.543 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.123 -4.115 -0.949 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.462 -2.126 -1.849 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.513 -3.472 -2.147 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.077 -5.520 -0.934 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.843 -4.196 -3.291 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.410 -6.254 -2.085 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.792 -5.592 -3.261 1.00 0.00 C ATOM 0 H TRP A 7 8.131 -3.540 3.582 1.00 0.00 H new ATOM 0 HA TRP A 7 7.971 -1.635 1.595 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.070 -2.764 2.143 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.412 -4.335 1.730 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.956 -0.937 -0.075 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.688 -1.385 -2.512 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.784 -6.038 -0.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.136 -3.682 -4.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 10.372 -7.333 -2.064 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.047 -6.161 -4.143 1.00 0.00 H new ATOM 111 N CYS A 8 6.845 -2.357 -0.502 1.00 0.00 N ATOM 112 CA CYS A 8 6.029 -2.756 -1.698 1.00 0.00 C ATOM 113 C CYS A 8 6.720 -2.259 -2.974 1.00 0.00 C ATOM 114 O CYS A 8 7.407 -1.258 -2.963 1.00 0.00 O ATOM 115 CB CYS A 8 4.644 -2.118 -1.633 1.00 0.00 C ATOM 116 SG CYS A 8 4.758 -0.389 -1.111 1.00 0.00 S ATOM 0 H CYS A 8 7.171 -1.390 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 8 5.936 -3.842 -1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.165 -2.177 -2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.015 -2.672 -0.936 1.00 0.00 H new ATOM 121 N LYS A 9 6.522 -2.922 -4.083 1.00 0.00 N ATOM 122 CA LYS A 9 7.144 -2.451 -5.352 1.00 0.00 C ATOM 123 C LYS A 9 6.140 -1.549 -6.073 1.00 0.00 C ATOM 124 O LYS A 9 6.447 -0.449 -6.488 1.00 0.00 O ATOM 125 CB LYS A 9 7.461 -3.663 -6.239 1.00 0.00 C ATOM 126 CG LYS A 9 8.965 -3.924 -6.271 1.00 0.00 C ATOM 127 CD LYS A 9 9.292 -4.970 -7.347 1.00 0.00 C ATOM 128 CE LYS A 9 9.073 -6.382 -6.791 1.00 0.00 C ATOM 129 NZ LYS A 9 9.102 -7.366 -7.910 1.00 0.00 N ATOM 0 H LYS A 9 5.957 -3.768 -4.163 1.00 0.00 H new ATOM 0 HA LYS A 9 8.063 -1.904 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.941 -4.543 -5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.095 -3.486 -7.250 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.499 -2.997 -6.479 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.303 -4.275 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.661 -4.813 -8.222 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.325 -4.856 -7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.847 -6.621 -6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.117 -6.435 -6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.954 -8.324 -7.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.348 -7.141 -8.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.025 -7.321 -8.388 1.00 0.00 H new ATOM 143 N GLU A 10 4.933 -2.023 -6.200 1.00 0.00 N ATOM 144 CA GLU A 10 3.855 -1.242 -6.866 1.00 0.00 C ATOM 145 C GLU A 10 2.576 -1.423 -6.044 1.00 0.00 C ATOM 146 O GLU A 10 2.566 -2.137 -5.061 1.00 0.00 O ATOM 147 CB GLU A 10 3.616 -1.770 -8.293 1.00 0.00 C ATOM 148 CG GLU A 10 4.898 -1.655 -9.138 1.00 0.00 C ATOM 149 CD GLU A 10 5.639 -2.999 -9.174 1.00 0.00 C ATOM 150 OE1 GLU A 10 5.225 -3.907 -8.471 1.00 0.00 O ATOM 151 OE2 GLU A 10 6.607 -3.097 -9.911 1.00 0.00 O ATOM 0 H GLU A 10 4.642 -2.940 -5.862 1.00 0.00 H new ATOM 0 HA GLU A 10 4.139 -0.191 -6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.294 -2.810 -8.252 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.812 -1.206 -8.765 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.646 -1.344 -10.152 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.548 -0.886 -8.721 1.00 0.00 H new ATOM 158 N LYS A 11 1.496 -0.802 -6.429 1.00 0.00 N ATOM 159 CA LYS A 11 0.237 -0.976 -5.648 1.00 0.00 C ATOM 160 C LYS A 11 -0.141 -2.454 -5.677 1.00 0.00 C ATOM 161 O LYS A 11 -0.514 -3.038 -4.679 1.00 0.00 O ATOM 162 CB LYS A 11 -0.887 -0.150 -6.274 1.00 0.00 C ATOM 163 CG LYS A 11 -2.140 -0.232 -5.394 1.00 0.00 C ATOM 164 CD LYS A 11 -3.222 0.713 -5.943 1.00 0.00 C ATOM 165 CE LYS A 11 -3.335 1.952 -5.049 1.00 0.00 C ATOM 166 NZ LYS A 11 -1.974 2.492 -4.772 1.00 0.00 N ATOM 0 H LYS A 11 1.429 -0.188 -7.241 1.00 0.00 H new ATOM 0 HA LYS A 11 0.387 -0.640 -4.622 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.573 0.888 -6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.109 -0.520 -7.275 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.514 -1.255 -5.372 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.894 0.039 -4.367 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.974 1.010 -6.962 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.181 0.196 -5.986 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.946 2.711 -5.537 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.833 1.695 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.718 2.298 -3.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.285 2.037 -5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.968 3.519 -4.936 1.00 0.00 H new ATOM 180 N LYS A 12 -0.035 -3.060 -6.824 1.00 0.00 N ATOM 181 CA LYS A 12 -0.368 -4.492 -6.956 1.00 0.00 C ATOM 182 C LYS A 12 0.631 -5.329 -6.144 1.00 0.00 C ATOM 183 O LYS A 12 0.353 -6.449 -5.763 1.00 0.00 O ATOM 184 CB LYS A 12 -0.316 -4.842 -8.452 1.00 0.00 C ATOM 185 CG LYS A 12 1.044 -5.456 -8.840 1.00 0.00 C ATOM 186 CD LYS A 12 1.380 -5.128 -10.300 1.00 0.00 C ATOM 187 CE LYS A 12 0.406 -5.825 -11.253 1.00 0.00 C ATOM 188 NZ LYS A 12 0.432 -5.127 -12.572 1.00 0.00 N ATOM 0 H LYS A 12 0.274 -2.611 -7.686 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.363 -4.708 -6.568 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.115 -5.544 -8.691 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.493 -3.944 -9.044 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.825 -5.070 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.016 -6.537 -8.700 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.337 -4.050 -10.454 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.400 -5.442 -10.522 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.684 -6.872 -11.376 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.602 -5.809 -10.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.228 -5.595 -13.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.148 -4.135 -12.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.394 -5.164 -12.966 1.00 0.00 H new ATOM 202 N ASP A 13 1.799 -4.796 -5.886 1.00 0.00 N ATOM 203 CA ASP A 13 2.821 -5.560 -5.114 1.00 0.00 C ATOM 204 C ASP A 13 2.369 -5.757 -3.666 1.00 0.00 C ATOM 205 O ASP A 13 2.905 -6.585 -2.958 1.00 0.00 O ATOM 206 CB ASP A 13 4.157 -4.824 -5.132 1.00 0.00 C ATOM 207 CG ASP A 13 5.241 -5.740 -4.561 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.443 -6.804 -5.122 1.00 0.00 O ATOM 209 OD2 ASP A 13 5.856 -5.359 -3.578 1.00 0.00 O ATOM 0 H ASP A 13 2.088 -3.862 -6.178 1.00 0.00 H new ATOM 0 HA ASP A 13 2.939 -6.536 -5.584 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.411 -4.531 -6.151 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.090 -3.909 -4.544 1.00 0.00 H new ATOM 214 N CYS A 14 1.397 -5.016 -3.209 1.00 0.00 N ATOM 215 CA CYS A 14 0.947 -5.186 -1.818 1.00 0.00 C ATOM 216 C CYS A 14 -0.063 -6.322 -1.783 1.00 0.00 C ATOM 217 O CYS A 14 -1.016 -6.355 -2.537 1.00 0.00 O ATOM 218 CB CYS A 14 0.284 -3.892 -1.364 1.00 0.00 C ATOM 219 SG CYS A 14 1.522 -2.587 -1.155 1.00 0.00 S ATOM 0 H CYS A 14 0.902 -4.304 -3.745 1.00 0.00 H new ATOM 0 HA CYS A 14 1.785 -5.416 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.461 -3.581 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.243 -4.056 -0.424 1.00 0.00 H new ATOM 224 N CYS A 15 0.164 -7.270 -0.927 1.00 0.00 N ATOM 225 CA CYS A 15 -0.759 -8.436 -0.854 1.00 0.00 C ATOM 226 C CYS A 15 -2.183 -7.984 -0.567 1.00 0.00 C ATOM 227 O CYS A 15 -2.514 -6.815 -0.651 1.00 0.00 O ATOM 228 CB CYS A 15 -0.306 -9.408 0.240 1.00 0.00 C ATOM 229 SG CYS A 15 -0.134 -11.065 -0.476 1.00 0.00 S ATOM 0 H CYS A 15 0.947 -7.292 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.736 -8.940 -1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.643 -9.081 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.031 -9.423 1.054 1.00 0.00 H new ATOM 234 N CYS A 16 -3.014 -8.927 -0.216 1.00 0.00 N ATOM 235 CA CYS A 16 -4.440 -8.636 0.105 1.00 0.00 C ATOM 236 C CYS A 16 -4.892 -7.303 -0.469 1.00 0.00 C ATOM 237 O CYS A 16 -4.581 -6.935 -1.586 1.00 0.00 O ATOM 238 CB CYS A 16 -4.616 -8.628 1.619 1.00 0.00 C ATOM 239 SG CYS A 16 -6.377 -8.694 2.029 1.00 0.00 S ATOM 0 H CYS A 16 -2.757 -9.911 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.056 -9.413 -0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.098 -9.480 2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.168 -7.729 2.042 1.00 0.00 H new ATOM 244 N GLY A 17 -5.652 -6.603 0.298 1.00 0.00 N ATOM 245 CA GLY A 17 -6.200 -5.293 -0.137 1.00 0.00 C ATOM 246 C GLY A 17 -5.346 -4.167 0.408 1.00 0.00 C ATOM 247 O GLY A 17 -5.826 -3.098 0.725 1.00 0.00 O ATOM 0 H GLY A 17 -5.929 -6.886 1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.228 -5.245 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.226 -5.184 0.214 1.00 0.00 H new ATOM 251 N TYR A 18 -4.085 -4.405 0.521 1.00 0.00 N ATOM 252 CA TYR A 18 -3.175 -3.357 1.050 1.00 0.00 C ATOM 253 C TYR A 18 -2.653 -2.494 -0.107 1.00 0.00 C ATOM 254 O TYR A 18 -2.402 -2.980 -1.191 1.00 0.00 O ATOM 255 CB TYR A 18 -2.007 -4.040 1.744 1.00 0.00 C ATOM 256 CG TYR A 18 -2.495 -4.751 2.980 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.865 -4.028 4.119 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.552 -6.143 2.984 1.00 0.00 C ATOM 259 CE1 TYR A 18 -3.286 -4.708 5.269 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.977 -6.824 4.129 1.00 0.00 C ATOM 261 CZ TYR A 18 -3.341 -6.106 5.274 1.00 0.00 C ATOM 262 OH TYR A 18 -3.753 -6.777 6.407 1.00 0.00 O ATOM 0 H TYR A 18 -3.634 -5.285 0.270 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.709 -2.719 1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.535 -4.751 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.250 -3.303 2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.826 -2.949 4.112 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.268 -6.697 2.102 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.568 -4.153 6.152 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.024 -7.903 4.130 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.734 -7.743 6.240 1.00 0.00 H new ATOM 272 N ASN A 19 -2.505 -1.210 0.117 1.00 0.00 N ATOM 273 CA ASN A 19 -2.014 -0.295 -0.961 1.00 0.00 C ATOM 274 C ASN A 19 -0.526 0.030 -0.753 1.00 0.00 C ATOM 275 O ASN A 19 -0.027 -0.061 0.341 1.00 0.00 O ATOM 276 CB ASN A 19 -2.812 1.016 -0.900 1.00 0.00 C ATOM 277 CG ASN A 19 -1.927 2.193 -1.324 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.489 2.265 -2.454 1.00 0.00 O ATOM 279 ND2 ASN A 19 -1.635 3.121 -0.451 1.00 0.00 N ATOM 0 H ASN A 19 -2.705 -0.754 1.007 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.144 -0.784 -1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.682 0.952 -1.553 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.184 1.177 0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.040 3.905 -0.719 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.002 3.062 0.499 1.00 0.00 H new ATOM 286 N CYS A 20 0.185 0.346 -1.794 1.00 0.00 N ATOM 287 CA CYS A 20 1.638 0.663 -1.637 1.00 0.00 C ATOM 288 C CYS A 20 1.800 2.166 -1.378 1.00 0.00 C ATOM 289 O CYS A 20 1.129 2.981 -1.978 1.00 0.00 O ATOM 290 CB CYS A 20 2.390 0.281 -2.914 1.00 0.00 C ATOM 291 SG CYS A 20 4.153 0.665 -2.730 1.00 0.00 S ATOM 0 H CYS A 20 -0.171 0.400 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 20 2.046 0.099 -0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.260 -0.782 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.978 0.823 -3.765 1.00 0.00 H new ATOM 296 N VAL A 21 2.680 2.534 -0.481 1.00 0.00 N ATOM 297 CA VAL A 21 2.888 3.983 -0.167 1.00 0.00 C ATOM 298 C VAL A 21 4.386 4.306 -0.259 1.00 0.00 C ATOM 299 O VAL A 21 5.213 3.421 -0.266 1.00 0.00 O ATOM 300 CB VAL A 21 2.355 4.267 1.252 1.00 0.00 C ATOM 301 CG1 VAL A 21 3.515 4.485 2.233 1.00 0.00 C ATOM 302 CG2 VAL A 21 1.468 5.517 1.229 1.00 0.00 C ATOM 0 H VAL A 21 3.267 1.891 0.050 1.00 0.00 H new ATOM 0 HA VAL A 21 2.351 4.610 -0.878 1.00 0.00 H new ATOM 0 HB VAL A 21 1.773 3.406 1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.117 4.684 3.228 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.139 3.592 2.263 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.114 5.335 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.093 5.715 2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.051 6.371 0.884 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.628 5.355 0.553 1.00 0.00 H new ATOM 312 N TYR A 22 4.738 5.568 -0.335 1.00 0.00 N ATOM 313 CA TYR A 22 6.186 5.946 -0.437 1.00 0.00 C ATOM 314 C TYR A 22 6.635 6.700 0.820 1.00 0.00 C ATOM 315 O TYR A 22 5.984 7.623 1.269 1.00 0.00 O ATOM 316 CB TYR A 22 6.392 6.840 -1.658 1.00 0.00 C ATOM 317 CG TYR A 22 7.850 7.224 -1.753 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.806 6.252 -2.071 1.00 0.00 C ATOM 319 CD2 TYR A 22 8.245 8.547 -1.526 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.157 6.604 -2.162 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.597 8.899 -1.616 1.00 0.00 C ATOM 322 CZ TYR A 22 10.553 7.927 -1.935 1.00 0.00 C ATOM 323 OH TYR A 22 11.884 8.273 -2.027 1.00 0.00 O ATOM 0 H TYR A 22 4.086 6.353 -0.331 1.00 0.00 H new ATOM 0 HA TYR A 22 6.779 5.036 -0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.082 6.317 -2.563 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.773 7.733 -1.578 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.501 5.231 -2.246 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.507 9.297 -1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.895 5.854 -2.408 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.902 9.920 -1.439 1.00 0.00 H new ATOM 0 HH TYR A 22 11.963 9.168 -2.418 1.00 0.00 H new ATOM 333 N ALA A 23 7.755 6.311 1.385 1.00 0.00 N ATOM 334 CA ALA A 23 8.271 6.998 2.609 1.00 0.00 C ATOM 335 C ALA A 23 9.526 7.809 2.266 1.00 0.00 C ATOM 336 O ALA A 23 10.436 7.327 1.623 1.00 0.00 O ATOM 337 CB ALA A 23 8.626 5.958 3.672 1.00 0.00 C ATOM 0 H ALA A 23 8.335 5.543 1.047 1.00 0.00 H new ATOM 0 HA ALA A 23 7.498 7.666 2.989 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.002 6.462 4.563 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.737 5.382 3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.393 5.288 3.284 1.00 0.00 H new ATOM 343 N TRP A 24 9.576 9.035 2.708 1.00 0.00 N ATOM 344 CA TRP A 24 10.764 9.900 2.438 1.00 0.00 C ATOM 345 C TRP A 24 12.059 9.253 2.957 1.00 0.00 C ATOM 346 O TRP A 24 13.068 9.245 2.279 1.00 0.00 O ATOM 347 CB TRP A 24 10.552 11.253 3.130 1.00 0.00 C ATOM 348 CG TRP A 24 11.860 11.778 3.630 1.00 0.00 C ATOM 349 CD1 TRP A 24 12.364 11.516 4.855 1.00 0.00 C ATOM 350 CD2 TRP A 24 12.835 12.627 2.956 1.00 0.00 C ATOM 351 NE1 TRP A 24 13.586 12.151 4.983 1.00 0.00 N ATOM 352 CE2 TRP A 24 13.920 12.850 3.838 1.00 0.00 C ATOM 353 CE3 TRP A 24 12.883 13.221 1.683 1.00 0.00 C ATOM 354 CZ2 TRP A 24 15.015 13.633 3.470 1.00 0.00 C ATOM 355 CZ3 TRP A 24 13.984 14.010 1.308 1.00 0.00 C ATOM 356 CH2 TRP A 24 15.046 14.216 2.200 1.00 0.00 C ATOM 0 H TRP A 24 8.837 9.481 3.251 1.00 0.00 H new ATOM 0 HA TRP A 24 10.865 10.031 1.361 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.108 11.963 2.432 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.854 11.142 3.959 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.890 10.909 5.612 1.00 0.00 H new ATOM 0 HE1 TRP A 24 14.169 12.109 5.819 1.00 0.00 H new ATOM 0 HE3 TRP A 24 12.069 13.070 0.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 15.831 13.787 4.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 14.012 14.460 0.327 1.00 0.00 H new ATOM 0 HH2 TRP A 24 15.888 14.825 1.906 1.00 0.00 H new ATOM 367 N TYR A 25 12.059 8.744 4.158 1.00 0.00 N ATOM 368 CA TYR A 25 13.314 8.144 4.705 1.00 0.00 C ATOM 369 C TYR A 25 13.604 6.802 4.023 1.00 0.00 C ATOM 370 O TYR A 25 12.713 6.020 3.759 1.00 0.00 O ATOM 371 CB TYR A 25 13.175 7.946 6.223 1.00 0.00 C ATOM 372 CG TYR A 25 14.390 8.518 6.928 1.00 0.00 C ATOM 373 CD1 TYR A 25 15.611 7.830 6.895 1.00 0.00 C ATOM 374 CD2 TYR A 25 14.291 9.735 7.614 1.00 0.00 C ATOM 375 CE1 TYR A 25 16.731 8.363 7.548 1.00 0.00 C ATOM 376 CE2 TYR A 25 15.411 10.265 8.266 1.00 0.00 C ATOM 377 CZ TYR A 25 16.632 9.579 8.233 1.00 0.00 C ATOM 378 OH TYR A 25 17.735 10.102 8.876 1.00 0.00 O ATOM 0 H TYR A 25 11.253 8.716 4.782 1.00 0.00 H new ATOM 0 HA TYR A 25 14.145 8.820 4.507 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.270 8.437 6.582 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.075 6.885 6.453 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.689 6.891 6.367 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.350 10.265 7.640 1.00 0.00 H new ATOM 0 HE1 TYR A 25 17.672 7.834 7.522 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.334 11.203 8.795 1.00 0.00 H new ATOM 0 HH TYR A 25 17.494 10.952 9.301 1.00 0.00 H new ATOM 388 N ASN A 26 14.855 6.542 3.740 1.00 0.00 N ATOM 389 CA ASN A 26 15.244 5.261 3.077 1.00 0.00 C ATOM 390 C ASN A 26 14.496 5.101 1.761 1.00 0.00 C ATOM 391 O ASN A 26 14.308 4.000 1.284 1.00 0.00 O ATOM 392 CB ASN A 26 14.914 4.081 3.992 1.00 0.00 C ATOM 393 CG ASN A 26 15.958 3.997 5.098 1.00 0.00 C ATOM 394 OD1 ASN A 26 15.700 4.362 6.227 1.00 0.00 O ATOM 395 ND2 ASN A 26 17.140 3.527 4.816 1.00 0.00 N ATOM 0 H ASN A 26 15.632 7.170 3.943 1.00 0.00 H new ATOM 0 HA ASN A 26 16.316 5.282 2.880 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.920 4.206 4.422 1.00 0.00 H new ATOM 0 HB3 ASN A 26 14.899 3.154 3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 26 17.851 3.465 5.544 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.354 3.221 3.867 1.00 0.00 H new ATOM 402 N GLN A 27 14.088 6.190 1.164 1.00 0.00 N ATOM 403 CA GLN A 27 13.360 6.111 -0.140 1.00 0.00 C ATOM 404 C GLN A 27 12.746 4.714 -0.300 1.00 0.00 C ATOM 405 O GLN A 27 12.927 4.063 -1.310 1.00 0.00 O ATOM 406 CB GLN A 27 14.354 6.357 -1.276 1.00 0.00 C ATOM 407 CG GLN A 27 15.179 7.616 -0.980 1.00 0.00 C ATOM 408 CD GLN A 27 14.298 8.858 -1.132 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.936 9.226 -2.230 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.935 9.523 -0.068 1.00 0.00 N ATOM 0 H GLN A 27 14.227 7.134 1.523 1.00 0.00 H new ATOM 0 HA GLN A 27 12.568 6.860 -0.167 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.014 5.496 -1.387 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.821 6.474 -2.219 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.584 7.567 0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.028 7.675 -1.661 1.00 0.00 H new ATOM 0 HE21 GLN A 27 14.239 9.214 0.855 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.347 10.352 -0.160 1.00 0.00 H new ATOM 419 N GLN A 28 12.052 4.238 0.703 1.00 0.00 N ATOM 420 CA GLN A 28 11.457 2.865 0.632 1.00 0.00 C ATOM 421 C GLN A 28 9.923 2.948 0.662 1.00 0.00 C ATOM 422 O GLN A 28 9.348 3.760 1.362 1.00 0.00 O ATOM 423 CB GLN A 28 11.952 2.057 1.840 1.00 0.00 C ATOM 424 CG GLN A 28 11.797 0.560 1.566 1.00 0.00 C ATOM 425 CD GLN A 28 12.648 -0.226 2.563 1.00 0.00 C ATOM 426 OE1 GLN A 28 13.397 -1.103 2.182 1.00 0.00 O ATOM 427 NE2 GLN A 28 12.568 0.058 3.834 1.00 0.00 N ATOM 0 H GLN A 28 11.870 4.741 1.571 1.00 0.00 H new ATOM 0 HA GLN A 28 11.760 2.382 -0.297 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.997 2.292 2.042 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.386 2.333 2.730 1.00 0.00 H new ATOM 0 HG2 GLN A 28 10.750 0.269 1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.106 0.331 0.546 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.939 0.795 4.153 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.135 -0.457 4.508 1.00 0.00 H new ATOM 436 N SER A 29 9.257 2.112 -0.100 1.00 0.00 N ATOM 437 CA SER A 29 7.758 2.133 -0.126 1.00 0.00 C ATOM 438 C SER A 29 7.195 1.136 0.894 1.00 0.00 C ATOM 439 O SER A 29 7.733 0.069 1.076 1.00 0.00 O ATOM 440 CB SER A 29 7.274 1.744 -1.522 1.00 0.00 C ATOM 441 OG SER A 29 7.886 2.586 -2.491 1.00 0.00 O ATOM 0 H SER A 29 9.688 1.414 -0.707 1.00 0.00 H new ATOM 0 HA SER A 29 7.413 3.136 0.126 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.518 0.701 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.189 1.834 -1.580 1.00 0.00 H new ATOM 0 HG SER A 29 7.576 2.334 -3.386 1.00 0.00 H new ATOM 447 N SER A 30 6.103 1.473 1.552 1.00 0.00 N ATOM 448 CA SER A 30 5.505 0.551 2.555 1.00 0.00 C ATOM 449 C SER A 30 3.999 0.360 2.295 1.00 0.00 C ATOM 450 O SER A 30 3.271 1.309 2.087 1.00 0.00 O ATOM 451 CB SER A 30 5.703 1.134 3.952 1.00 0.00 C ATOM 452 OG SER A 30 5.036 0.314 4.902 1.00 0.00 O ATOM 0 H SER A 30 5.605 2.355 1.429 1.00 0.00 H new ATOM 0 HA SER A 30 5.998 -0.418 2.475 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.766 1.192 4.187 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.311 2.150 3.993 1.00 0.00 H new ATOM 0 HG SER A 30 5.163 0.685 5.800 1.00 0.00 H new ATOM 458 N CYS A 31 3.534 -0.869 2.315 1.00 0.00 N ATOM 459 CA CYS A 31 2.080 -1.142 2.076 1.00 0.00 C ATOM 460 C CYS A 31 1.233 -0.666 3.265 1.00 0.00 C ATOM 461 O CYS A 31 1.626 -0.779 4.408 1.00 0.00 O ATOM 462 CB CYS A 31 1.853 -2.646 1.889 1.00 0.00 C ATOM 463 SG CYS A 31 2.668 -3.223 0.385 1.00 0.00 S ATOM 0 H CYS A 31 4.103 -1.698 2.488 1.00 0.00 H new ATOM 0 HA CYS A 31 1.781 -0.601 1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.240 -3.189 2.751 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.785 -2.855 1.834 1.00 0.00 H new ATOM 468 N GLU A 32 0.055 -0.162 2.995 1.00 0.00 N ATOM 469 CA GLU A 32 -0.852 0.298 4.083 1.00 0.00 C ATOM 470 C GLU A 32 -2.304 0.149 3.612 1.00 0.00 C ATOM 471 O GLU A 32 -2.644 0.491 2.496 1.00 0.00 O ATOM 472 CB GLU A 32 -0.530 1.755 4.457 1.00 0.00 C ATOM 473 CG GLU A 32 -1.408 2.718 3.661 1.00 0.00 C ATOM 474 CD GLU A 32 -1.260 4.133 4.225 1.00 0.00 C ATOM 475 OE1 GLU A 32 -1.908 4.423 5.219 1.00 0.00 O ATOM 476 OE2 GLU A 32 -0.506 4.904 3.655 1.00 0.00 O ATOM 0 H GLU A 32 -0.319 -0.050 2.053 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.708 -0.310 4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.689 1.906 5.525 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.521 1.964 4.259 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.121 2.703 2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.450 2.403 3.712 1.00 0.00 H new ATOM 483 N ARG A 33 -3.159 -0.365 4.451 1.00 0.00 N ATOM 484 CA ARG A 33 -4.586 -0.544 4.053 1.00 0.00 C ATOM 485 C ARG A 33 -5.201 0.801 3.666 1.00 0.00 C ATOM 486 O ARG A 33 -4.918 1.817 4.266 1.00 0.00 O ATOM 487 CB ARG A 33 -5.374 -1.143 5.222 1.00 0.00 C ATOM 488 CG ARG A 33 -6.883 -1.125 4.909 1.00 0.00 C ATOM 489 CD ARG A 33 -7.552 0.077 5.588 1.00 0.00 C ATOM 490 NE ARG A 33 -7.146 0.141 7.020 1.00 0.00 N ATOM 491 CZ ARG A 33 -7.772 -0.574 7.913 1.00 0.00 C ATOM 492 NH1 ARG A 33 -8.738 -1.375 7.553 1.00 0.00 N ATOM 493 NH2 ARG A 33 -7.425 -0.490 9.168 1.00 0.00 N ATOM 0 H ARG A 33 -2.932 -0.670 5.398 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.630 -1.216 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.045 -2.166 5.406 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.177 -0.576 6.132 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.037 -1.075 3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.344 -2.050 5.255 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.268 0.998 5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.636 -0.008 5.512 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.375 0.746 7.303 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.005 -1.443 6.571 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.226 -1.933 8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.667 0.133 9.447 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.912 -1.047 9.870 1.00 0.00 H new ATOM 507 N LYS A 34 -6.062 0.806 2.680 1.00 0.00 N ATOM 508 CA LYS A 34 -6.723 2.068 2.262 1.00 0.00 C ATOM 509 C LYS A 34 -7.746 1.784 1.169 1.00 0.00 C ATOM 510 O LYS A 34 -8.926 1.646 1.429 1.00 0.00 O ATOM 511 CB LYS A 34 -5.679 3.077 1.754 1.00 0.00 C ATOM 512 CG LYS A 34 -5.226 3.997 2.912 1.00 0.00 C ATOM 513 CD LYS A 34 -5.388 5.477 2.528 1.00 0.00 C ATOM 514 CE LYS A 34 -5.655 6.296 3.793 1.00 0.00 C ATOM 515 NZ LYS A 34 -7.019 5.976 4.304 1.00 0.00 N ATOM 0 H LYS A 34 -6.334 -0.019 2.146 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.233 2.497 3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.820 2.548 1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.102 3.675 0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.813 3.782 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.184 3.792 3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.488 5.837 2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.211 5.595 1.823 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.907 6.069 4.552 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.576 7.361 3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.424 6.817 4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.627 5.686 3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.958 5.201 4.995 1.00 0.00 H new ATOM 529 N TRP A 35 -7.307 1.706 -0.046 1.00 0.00 N ATOM 530 CA TRP A 35 -8.255 1.446 -1.176 1.00 0.00 C ATOM 531 C TRP A 35 -7.967 0.080 -1.793 1.00 0.00 C ATOM 532 O TRP A 35 -7.267 -0.745 -1.240 1.00 0.00 O ATOM 533 CB TRP A 35 -8.075 2.495 -2.284 1.00 0.00 C ATOM 534 CG TRP A 35 -8.294 3.887 -1.774 1.00 0.00 C ATOM 535 CD1 TRP A 35 -8.857 4.227 -0.590 1.00 0.00 C ATOM 536 CD2 TRP A 35 -7.960 5.138 -2.441 1.00 0.00 C ATOM 537 NE1 TRP A 35 -8.887 5.609 -0.492 1.00 0.00 N ATOM 538 CE2 TRP A 35 -8.342 6.214 -1.609 1.00 0.00 C ATOM 539 CE3 TRP A 35 -7.364 5.435 -3.679 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -8.142 7.541 -1.994 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -7.160 6.768 -4.070 1.00 0.00 C ATOM 542 CH2 TRP A 35 -7.547 7.819 -3.228 1.00 0.00 C ATOM 0 H TRP A 35 -6.329 1.810 -0.317 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.268 1.488 -0.776 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.071 2.415 -2.701 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -8.774 2.291 -3.095 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -9.222 3.535 0.155 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -9.265 6.118 0.307 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -7.061 4.632 -4.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -8.445 8.347 -1.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -6.703 6.984 -5.024 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -7.386 8.843 -3.532 1.00 0.00 H new ATOM 553 N LYS A 36 -8.505 -0.146 -2.955 1.00 0.00 N ATOM 554 CA LYS A 36 -8.288 -1.433 -3.662 1.00 0.00 C ATOM 555 C LYS A 36 -8.905 -1.310 -5.043 1.00 0.00 C ATOM 556 O LYS A 36 -8.260 -1.491 -6.054 1.00 0.00 O ATOM 557 CB LYS A 36 -8.978 -2.586 -2.923 1.00 0.00 C ATOM 558 CG LYS A 36 -8.323 -3.908 -3.341 1.00 0.00 C ATOM 559 CD LYS A 36 -9.281 -5.080 -3.094 1.00 0.00 C ATOM 560 CE LYS A 36 -8.664 -6.362 -3.671 1.00 0.00 C ATOM 561 NZ LYS A 36 -9.736 -7.369 -3.919 1.00 0.00 N ATOM 0 H LYS A 36 -9.096 0.519 -3.453 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.219 -1.642 -3.713 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.893 -2.447 -1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -10.042 -2.602 -3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.050 -3.869 -4.396 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.401 -4.058 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.463 -5.198 -2.026 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.245 -4.883 -3.562 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.140 -6.138 -4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.926 -6.766 -2.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.314 -8.236 -4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.217 -7.591 -3.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.425 -6.983 -4.596 1.00 0.00 H new ATOM 575 N TYR A 37 -10.153 -0.980 -5.061 1.00 0.00 N ATOM 576 CA TYR A 37 -10.888 -0.808 -6.348 1.00 0.00 C ATOM 577 C TYR A 37 -12.368 -0.510 -6.066 1.00 0.00 C ATOM 578 O TYR A 37 -13.042 0.086 -6.879 1.00 0.00 O ATOM 579 CB TYR A 37 -10.776 -2.088 -7.196 1.00 0.00 C ATOM 580 CG TYR A 37 -9.600 -2.000 -8.152 1.00 0.00 C ATOM 581 CD1 TYR A 37 -9.530 -0.969 -9.100 1.00 0.00 C ATOM 582 CD2 TYR A 37 -8.585 -2.968 -8.101 1.00 0.00 C ATOM 583 CE1 TYR A 37 -8.447 -0.906 -9.991 1.00 0.00 C ATOM 584 CE2 TYR A 37 -7.506 -2.902 -8.988 1.00 0.00 C ATOM 585 CZ TYR A 37 -7.437 -1.873 -9.933 1.00 0.00 C ATOM 586 OH TYR A 37 -6.373 -1.814 -10.811 1.00 0.00 O ATOM 0 H TYR A 37 -10.715 -0.817 -4.225 1.00 0.00 H new ATOM 0 HA TYR A 37 -10.447 0.025 -6.896 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -10.656 -2.953 -6.543 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -11.697 -2.239 -7.759 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -10.310 -0.223 -9.145 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.637 -3.766 -7.375 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.393 -0.112 -10.721 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.725 -3.646 -8.943 1.00 0.00 H new ATOM 0 HH TYR A 37 -5.762 -2.559 -10.635 1.00 0.00 H new ATOM 596 N LEU A 38 -12.856 -0.930 -4.920 1.00 0.00 N ATOM 597 CA LEU A 38 -14.294 -0.711 -4.517 1.00 0.00 C ATOM 598 C LEU A 38 -14.920 -2.086 -4.205 1.00 0.00 C ATOM 599 O LEU A 38 -14.292 -3.102 -4.408 1.00 0.00 O ATOM 600 CB LEU A 38 -15.064 -0.012 -5.652 1.00 0.00 C ATOM 601 CG LEU A 38 -16.512 0.266 -5.253 1.00 0.00 C ATOM 602 CD1 LEU A 38 -16.553 1.101 -3.966 1.00 0.00 C ATOM 603 CD2 LEU A 38 -17.171 1.051 -6.380 1.00 0.00 C ATOM 0 H LEU A 38 -12.303 -1.431 -4.224 1.00 0.00 H new ATOM 0 HA LEU A 38 -14.345 -0.071 -3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.569 0.925 -5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.044 -0.636 -6.545 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.036 -0.674 -5.079 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.590 1.294 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.059 0.555 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.039 2.048 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -18.208 1.262 -6.118 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.637 1.989 -6.531 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -17.141 0.464 -7.298 1.00 0.00 H new ATOM 615 N PHE A 39 -16.140 -2.127 -3.711 1.00 0.00 N ATOM 616 CA PHE A 39 -16.802 -3.440 -3.378 1.00 0.00 C ATOM 617 C PHE A 39 -15.754 -4.484 -2.950 1.00 0.00 C ATOM 618 O PHE A 39 -15.007 -4.994 -3.758 1.00 0.00 O ATOM 619 CB PHE A 39 -17.541 -3.953 -4.625 1.00 0.00 C ATOM 620 CG PHE A 39 -18.903 -4.491 -4.249 1.00 0.00 C ATOM 621 CD1 PHE A 39 -19.012 -5.643 -3.460 1.00 0.00 C ATOM 622 CD2 PHE A 39 -20.059 -3.841 -4.700 1.00 0.00 C ATOM 623 CE1 PHE A 39 -20.277 -6.142 -3.122 1.00 0.00 C ATOM 624 CE2 PHE A 39 -21.321 -4.342 -4.365 1.00 0.00 C ATOM 625 CZ PHE A 39 -21.431 -5.491 -3.574 1.00 0.00 C ATOM 0 H PHE A 39 -16.711 -1.303 -3.522 1.00 0.00 H new ATOM 0 HA PHE A 39 -17.500 -3.286 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -17.650 -3.145 -5.349 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -16.954 -4.736 -5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -18.122 -6.146 -3.112 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -19.976 -2.952 -5.307 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -20.362 -7.029 -2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -22.211 -3.842 -4.717 1.00 0.00 H new ATOM 0 HZ PHE A 39 -22.406 -5.875 -3.312 1.00 0.00 H new ATOM 635 N THR A 40 -15.708 -4.797 -1.678 1.00 0.00 N ATOM 636 CA THR A 40 -14.720 -5.798 -1.162 1.00 0.00 C ATOM 637 C THR A 40 -13.350 -5.136 -1.036 1.00 0.00 C ATOM 638 O THR A 40 -12.350 -5.790 -0.823 1.00 0.00 O ATOM 639 CB THR A 40 -14.619 -7.004 -2.106 1.00 0.00 C ATOM 640 OG1 THR A 40 -15.920 -7.374 -2.537 1.00 0.00 O ATOM 641 CG2 THR A 40 -13.970 -8.187 -1.369 1.00 0.00 C ATOM 0 H THR A 40 -16.320 -4.397 -0.966 1.00 0.00 H new ATOM 0 HA THR A 40 -15.058 -6.149 -0.187 1.00 0.00 H new ATOM 0 HB THR A 40 -14.008 -6.738 -2.968 1.00 0.00 H new ATOM 0 HG1 THR A 40 -15.858 -8.143 -3.141 1.00 0.00 H new ATOM 0 HG21 THR A 40 -13.900 -9.041 -2.043 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.971 -7.905 -1.036 1.00 0.00 H new ATOM 0 HG23 THR A 40 -14.578 -8.455 -0.505 1.00 0.00 H new ATOM 649 N GLY A 41 -13.295 -3.843 -1.172 1.00 0.00 N ATOM 650 CA GLY A 41 -11.987 -3.144 -1.062 1.00 0.00 C ATOM 651 C GLY A 41 -11.563 -3.059 0.408 1.00 0.00 C ATOM 652 O GLY A 41 -10.768 -2.220 0.781 1.00 0.00 O ATOM 0 H GLY A 41 -14.098 -3.240 -1.354 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.230 -3.677 -1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.063 -2.143 -1.486 1.00 0.00 H new ATOM 656 N GLU A 42 -12.084 -3.921 1.244 1.00 0.00 N ATOM 657 CA GLU A 42 -11.704 -3.893 2.691 1.00 0.00 C ATOM 658 C GLU A 42 -10.789 -5.080 3.004 1.00 0.00 C ATOM 659 O GLU A 42 -11.010 -6.184 2.549 1.00 0.00 O ATOM 660 CB GLU A 42 -12.969 -3.985 3.556 1.00 0.00 C ATOM 661 CG GLU A 42 -12.593 -3.915 5.042 1.00 0.00 C ATOM 662 CD GLU A 42 -12.096 -2.508 5.380 1.00 0.00 C ATOM 663 OE1 GLU A 42 -12.209 -1.640 4.530 1.00 0.00 O ATOM 664 OE2 GLU A 42 -11.613 -2.322 6.484 1.00 0.00 O ATOM 0 H GLU A 42 -12.757 -4.644 0.988 1.00 0.00 H new ATOM 0 HA GLU A 42 -11.180 -2.962 2.908 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -13.651 -3.172 3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -13.495 -4.917 3.349 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -13.457 -4.164 5.658 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -11.819 -4.649 5.267 1.00 0.00 H new ATOM 671 N CYS A 43 -9.767 -4.861 3.787 1.00 0.00 N ATOM 672 CA CYS A 43 -8.839 -5.977 4.143 1.00 0.00 C ATOM 673 C CYS A 43 -8.048 -5.598 5.397 1.00 0.00 C ATOM 674 O CYS A 43 -7.734 -6.491 6.165 1.00 0.00 O ATOM 675 CB CYS A 43 -7.866 -6.235 2.990 1.00 0.00 C ATOM 676 SG CYS A 43 -6.573 -7.375 3.549 1.00 0.00 S ATOM 677 OXT CYS A 43 -7.770 -4.423 5.565 1.00 0.00 O ATOM 0 H CYS A 43 -9.533 -3.957 4.197 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.420 -6.880 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -8.397 -6.658 2.137 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.422 -5.297 2.656 1.00 0.00 H new TER 683 CYS A 43