USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 6 CYS SG : rot 80:sc= 0.893 USER MOD Set 1.2: A 9 CYS SG : rot -88:sc= 0.477 USER MOD Set 1.3: A 39 CYS SG : rot 153:sc= 0.713 USER MOD Set 1.4: A 42 CYS SG : rot -42:sc= 1.19 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -85:sc= 0.788 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 36:sc= -3.68! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 119:sc= 0.968 USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= -0.78 (180deg=-2.3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -143:sc= 0.501 (180deg=-0.102) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -4.902 7.711 -0.440 1.00 0.00 N ATOM 33 CA ILE A 3 -4.109 7.064 0.590 1.00 0.00 C ATOM 34 C ILE A 3 -4.843 5.815 1.084 1.00 0.00 C ATOM 35 O ILE A 3 -6.069 5.739 1.090 1.00 0.00 O ATOM 36 CB ILE A 3 -3.765 8.055 1.704 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.902 9.201 1.171 1.00 0.00 C ATOM 38 CG2 ILE A 3 -3.106 7.344 2.887 1.00 0.00 C ATOM 39 CD1 ILE A 3 -3.253 10.519 1.863 1.00 0.00 C ATOM 0 HA ILE A 3 -3.154 6.733 0.183 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.694 8.494 2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.848 8.972 1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.048 9.301 0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.872 8.071 3.664 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.788 6.593 3.286 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.188 6.860 2.555 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.625 11.317 1.466 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.301 10.757 1.682 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.083 10.423 2.935 1.00 0.00 H new ATOM 51 N TYR A 4 -4.052 4.824 1.503 1.00 0.00 N ATOM 52 CA TYR A 4 -4.592 3.575 1.998 1.00 0.00 C ATOM 53 C TYR A 4 -3.845 3.151 3.255 1.00 0.00 C ATOM 54 O TYR A 4 -2.616 3.095 3.225 1.00 0.00 O ATOM 55 CB TYR A 4 -4.477 2.507 0.915 1.00 0.00 C ATOM 56 CG TYR A 4 -5.392 2.742 -0.263 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.987 3.579 -1.309 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.647 2.122 -0.309 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.835 3.796 -2.401 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.496 2.339 -1.401 1.00 0.00 C ATOM 61 CZ TYR A 4 -7.090 3.176 -2.447 1.00 0.00 C ATOM 62 OH TYR A 4 -7.917 3.388 -3.511 1.00 0.00 O ATOM 0 H TYR A 4 -3.033 4.872 1.505 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.644 3.705 2.251 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.446 2.468 0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.702 1.533 1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.020 4.058 -1.273 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.960 1.476 0.498 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.522 4.442 -3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.464 1.861 -1.436 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.747 2.883 -3.386 1.00 0.00 H new ATOM 72 N VAL A 5 -4.584 2.866 4.317 1.00 0.00 N ATOM 73 CA VAL A 5 -3.969 2.452 5.567 1.00 0.00 C ATOM 74 C VAL A 5 -4.562 1.110 6.001 1.00 0.00 C ATOM 75 O VAL A 5 -5.712 0.804 5.688 1.00 0.00 O ATOM 76 CB VAL A 5 -4.136 3.548 6.621 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.563 3.565 7.174 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.114 3.385 7.747 1.00 0.00 C ATOM 0 H VAL A 5 -5.603 2.914 4.338 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.897 2.307 5.436 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.953 4.508 6.138 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.654 4.353 7.921 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.266 3.752 6.362 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.787 2.602 7.633 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.254 4.177 8.483 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.252 2.416 8.226 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.106 3.446 7.336 1.00 0.00 H new ATOM 88 N CYS A 6 -3.750 0.344 6.715 1.00 0.00 N ATOM 89 CA CYS A 6 -4.179 -0.959 7.195 1.00 0.00 C ATOM 90 C CYS A 6 -5.120 -0.746 8.383 1.00 0.00 C ATOM 91 O CYS A 6 -4.955 0.202 9.148 1.00 0.00 O ATOM 92 CB CYS A 6 -2.989 -1.847 7.562 1.00 0.00 C ATOM 93 SG CYS A 6 -3.412 -3.594 7.907 1.00 0.00 S ATOM 0 H CYS A 6 -2.797 0.601 6.973 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.709 -1.486 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.266 -1.817 6.747 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.497 -1.427 8.439 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.560 -4.234 6.785 1.00 0.00 H new ATOM 98 N THR A 7 -6.086 -1.645 8.500 1.00 0.00 N ATOM 99 CA THR A 7 -7.054 -1.568 9.581 1.00 0.00 C ATOM 100 C THR A 7 -6.706 -2.575 10.680 1.00 0.00 C ATOM 101 O THR A 7 -7.513 -2.827 11.573 1.00 0.00 O ATOM 102 CB THR A 7 -8.447 -1.777 8.985 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.271 -2.841 8.054 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.897 -0.597 8.121 1.00 0.00 C ATOM 0 H THR A 7 -6.219 -2.431 7.864 1.00 0.00 H new ATOM 0 HA THR A 7 -7.034 -0.590 10.061 1.00 0.00 H new ATOM 0 HB THR A 7 -9.166 -1.933 9.789 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.958 -2.479 7.199 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.892 -0.796 7.722 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.924 0.308 8.727 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.196 -0.461 7.297 1.00 0.00 H new ATOM 112 N VAL A 8 -5.504 -3.123 10.578 1.00 0.00 N ATOM 113 CA VAL A 8 -5.040 -4.096 11.552 1.00 0.00 C ATOM 114 C VAL A 8 -4.012 -3.438 12.474 1.00 0.00 C ATOM 115 O VAL A 8 -4.076 -3.595 13.692 1.00 0.00 O ATOM 116 CB VAL A 8 -4.495 -5.333 10.836 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.140 -6.434 11.838 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.488 -5.844 9.790 1.00 0.00 C ATOM 0 H VAL A 8 -4.837 -2.912 9.836 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.866 -4.435 12.176 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.581 -5.044 10.317 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.755 -7.302 11.303 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.381 -6.067 12.528 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.031 -6.718 12.397 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.076 -6.724 9.296 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.426 -6.108 10.278 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.670 -5.065 9.050 1.00 0.00 H new ATOM 128 N CYS A 9 -3.089 -2.714 11.858 1.00 0.00 N ATOM 129 CA CYS A 9 -2.049 -2.031 12.608 1.00 0.00 C ATOM 130 C CYS A 9 -2.212 -0.525 12.394 1.00 0.00 C ATOM 131 O CYS A 9 -2.534 0.207 13.329 1.00 0.00 O ATOM 132 CB CYS A 9 -0.653 -2.516 12.211 1.00 0.00 C ATOM 133 SG CYS A 9 -0.460 -2.928 10.438 1.00 0.00 S ATOM 0 H CYS A 9 -3.040 -2.586 10.847 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.153 -2.260 13.669 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.072 -1.745 12.472 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.408 -3.397 12.803 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.795 -4.169 10.242 1.00 0.00 H new ATOM 138 N GLY A 10 -1.983 -0.107 11.158 1.00 0.00 N ATOM 139 CA GLY A 10 -2.101 1.299 10.810 1.00 0.00 C ATOM 140 C GLY A 10 -0.883 1.770 10.012 1.00 0.00 C ATOM 141 O GLY A 10 -0.129 2.646 10.429 1.00 0.00 O ATOM 0 H GLY A 10 -1.716 -0.717 10.385 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.007 1.458 10.225 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.199 1.895 11.717 1.00 0.00 H new ATOM 145 N TYR A 11 -0.706 1.158 8.839 1.00 0.00 N ATOM 146 CA TYR A 11 0.401 1.489 7.966 1.00 0.00 C ATOM 147 C TYR A 11 -0.117 2.186 6.715 1.00 0.00 C ATOM 148 O TYR A 11 -0.550 1.501 5.790 1.00 0.00 O ATOM 149 CB TYR A 11 1.158 0.215 7.601 1.00 0.00 C ATOM 150 CG TYR A 11 2.105 0.388 6.438 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.300 1.097 6.609 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.789 -0.160 5.189 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.179 1.258 5.531 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.668 0.001 4.111 1.00 0.00 C ATOM 155 CZ TYR A 11 3.863 0.710 4.282 1.00 0.00 C ATOM 156 OH TYR A 11 4.720 0.866 3.232 1.00 0.00 O ATOM 0 H TYR A 11 -1.322 0.429 8.479 1.00 0.00 H new ATOM 0 HA TYR A 11 1.083 2.167 8.479 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.721 -0.125 8.470 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.439 -0.569 7.360 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.544 1.520 7.572 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.867 -0.707 5.057 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.101 1.805 5.663 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.424 -0.422 3.148 1.00 0.00 H new ATOM 0 HH TYR A 11 4.350 0.424 2.439 1.00 0.00 H new ATOM 166 N GLU A 12 -0.064 3.510 6.709 1.00 0.00 N ATOM 167 CA GLU A 12 -0.534 4.272 5.564 1.00 0.00 C ATOM 168 C GLU A 12 0.391 4.052 4.365 1.00 0.00 C ATOM 169 O GLU A 12 1.529 4.516 4.325 1.00 0.00 O ATOM 170 CB GLU A 12 -0.647 5.759 5.905 1.00 0.00 C ATOM 171 CG GLU A 12 0.699 6.319 6.370 1.00 0.00 C ATOM 172 CD GLU A 12 0.512 7.312 7.519 1.00 0.00 C ATOM 173 OE1 GLU A 12 -0.501 8.025 7.563 1.00 0.00 O ATOM 174 OE2 GLU A 12 1.466 7.326 8.387 1.00 0.00 O ATOM 0 H GLU A 12 0.297 4.074 7.478 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.530 3.917 5.299 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.992 6.311 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.393 5.901 6.687 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.345 5.502 6.692 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.199 6.812 5.536 1.00 0.00 H new ATOM 181 N TYR A 13 -0.131 3.325 3.376 1.00 0.00 N ATOM 182 CA TYR A 13 0.618 3.026 2.172 1.00 0.00 C ATOM 183 C TYR A 13 0.516 4.191 1.197 1.00 0.00 C ATOM 184 O TYR A 13 -0.574 4.737 1.036 1.00 0.00 O ATOM 185 CB TYR A 13 0.076 1.745 1.542 1.00 0.00 C ATOM 186 CG TYR A 13 0.559 1.517 0.130 1.00 0.00 C ATOM 187 CD1 TYR A 13 -0.163 2.040 -0.950 1.00 0.00 C ATOM 188 CD2 TYR A 13 1.728 0.782 -0.101 1.00 0.00 C ATOM 189 CE1 TYR A 13 0.284 1.828 -2.260 1.00 0.00 C ATOM 190 CE2 TYR A 13 2.175 0.570 -1.410 1.00 0.00 C ATOM 191 CZ TYR A 13 1.453 1.093 -2.490 1.00 0.00 C ATOM 192 OH TYR A 13 1.889 0.886 -3.766 1.00 0.00 O ATOM 0 H TYR A 13 -1.073 2.935 3.393 1.00 0.00 H new ATOM 0 HA TYR A 13 1.669 2.878 2.421 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.367 0.895 2.159 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.013 1.782 1.543 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.065 2.607 -0.772 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.285 0.378 0.732 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.273 2.231 -3.093 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.077 0.003 -1.587 1.00 0.00 H new ATOM 0 HH TYR A 13 1.698 1.679 -4.310 1.00 0.00 H new ATOM 202 N ASP A 14 1.632 4.544 0.576 1.00 0.00 N ATOM 203 CA ASP A 14 1.643 5.643 -0.374 1.00 0.00 C ATOM 204 C ASP A 14 2.111 5.129 -1.737 1.00 0.00 C ATOM 205 O ASP A 14 3.013 4.302 -1.848 1.00 0.00 O ATOM 206 CB ASP A 14 2.606 6.746 0.071 1.00 0.00 C ATOM 207 CG ASP A 14 1.960 7.896 0.845 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.220 7.676 1.816 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.246 9.076 0.409 1.00 0.00 O ATOM 0 H ASP A 14 2.534 4.088 0.712 1.00 0.00 H new ATOM 0 HA ASP A 14 0.633 6.048 -0.433 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.382 6.300 0.693 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.100 7.154 -0.811 1.00 0.00 H new ATOM 214 N PRO A 15 1.466 5.645 -2.786 1.00 0.00 N ATOM 215 CA PRO A 15 1.745 5.303 -4.164 1.00 0.00 C ATOM 216 C PRO A 15 2.852 6.200 -4.699 1.00 0.00 C ATOM 217 O PRO A 15 3.606 5.760 -5.566 1.00 0.00 O ATOM 218 CB PRO A 15 0.433 5.553 -4.903 1.00 0.00 C ATOM 219 CG PRO A 15 -0.066 6.834 -4.130 1.00 0.00 C ATOM 220 CD PRO A 15 0.400 6.619 -2.692 1.00 0.00 C ATOM 0 HA PRO A 15 2.083 4.274 -4.285 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.581 5.738 -5.967 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.261 4.717 -4.818 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.360 7.744 -4.553 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.150 6.934 -4.185 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.754 7.550 -2.248 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.413 6.255 -2.064 1.00 0.00 H new ATOM 228 N ALA A 16 2.930 7.418 -4.184 1.00 0.00 N ATOM 229 CA ALA A 16 3.949 8.354 -4.627 1.00 0.00 C ATOM 230 C ALA A 16 5.304 7.936 -4.051 1.00 0.00 C ATOM 231 O ALA A 16 6.348 8.252 -4.619 1.00 0.00 O ATOM 232 CB ALA A 16 3.553 9.773 -4.215 1.00 0.00 C ATOM 0 H ALA A 16 2.304 7.778 -3.464 1.00 0.00 H new ATOM 0 HA ALA A 16 4.035 8.342 -5.714 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.318 10.475 -4.547 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.599 10.032 -4.673 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.460 9.824 -3.130 1.00 0.00 H new ATOM 238 N LYS A 17 5.242 7.233 -2.930 1.00 0.00 N ATOM 239 CA LYS A 17 6.451 6.769 -2.270 1.00 0.00 C ATOM 240 C LYS A 17 6.617 5.268 -2.517 1.00 0.00 C ATOM 241 O LYS A 17 7.735 4.781 -2.673 1.00 0.00 O ATOM 242 CB LYS A 17 6.433 7.150 -0.789 1.00 0.00 C ATOM 243 CG LYS A 17 7.560 8.132 -0.462 1.00 0.00 C ATOM 244 CD LYS A 17 8.888 7.398 -0.267 1.00 0.00 C ATOM 245 CE LYS A 17 9.808 7.600 -1.473 1.00 0.00 C ATOM 246 NZ LYS A 17 10.987 6.710 -1.380 1.00 0.00 N ATOM 0 H LYS A 17 4.374 6.973 -2.462 1.00 0.00 H new ATOM 0 HA LYS A 17 7.328 7.261 -2.691 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.472 7.597 -0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.538 6.254 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.658 8.860 -1.267 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.312 8.688 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.380 7.762 0.635 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.702 6.334 -0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.261 7.394 -2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.132 8.640 -1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.601 6.860 -2.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.517 6.925 -0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.673 5.719 -1.357 1.00 0.00 H new ATOM 257 N GLY A 18 5.487 4.577 -2.544 1.00 0.00 N ATOM 258 CA GLY A 18 5.493 3.141 -2.769 1.00 0.00 C ATOM 259 C GLY A 18 6.204 2.411 -1.628 1.00 0.00 C ATOM 260 O GLY A 18 6.023 2.750 -0.460 1.00 0.00 O ATOM 0 H GLY A 18 4.561 4.985 -2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.469 2.778 -2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.990 2.919 -3.713 1.00 0.00 H new ATOM 264 N ASP A 19 6.999 1.420 -2.007 1.00 0.00 N ATOM 265 CA ASP A 19 7.738 0.639 -1.031 1.00 0.00 C ATOM 266 C ASP A 19 9.122 0.308 -1.591 1.00 0.00 C ATOM 267 O ASP A 19 9.288 -0.034 -2.760 1.00 0.00 O ATOM 268 CB ASP A 19 7.024 -0.680 -0.726 1.00 0.00 C ATOM 269 CG ASP A 19 5.595 -0.534 -0.197 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.134 0.578 0.098 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.939 -1.639 -0.089 1.00 0.00 O ATOM 0 H ASP A 19 7.147 1.141 -2.977 1.00 0.00 H new ATOM 0 HA ASP A 19 7.815 1.228 -0.117 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.999 -1.281 -1.635 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.612 -1.233 0.006 1.00 0.00 H new ATOM 313 N GLY A 23 9.793 -4.693 -3.515 1.00 0.00 N ATOM 314 CA GLY A 23 9.893 -4.730 -4.964 1.00 0.00 C ATOM 315 C GLY A 23 8.900 -3.759 -5.607 1.00 0.00 C ATOM 316 O GLY A 23 8.138 -4.142 -6.493 1.00 0.00 O ATOM 0 HA2 GLY A 23 10.908 -4.473 -5.269 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.700 -5.742 -5.320 1.00 0.00 H new ATOM 320 N ILE A 24 8.942 -2.522 -5.135 1.00 0.00 N ATOM 321 CA ILE A 24 8.056 -1.493 -5.652 1.00 0.00 C ATOM 322 C ILE A 24 8.856 -0.213 -5.898 1.00 0.00 C ATOM 323 O ILE A 24 9.734 0.135 -5.109 1.00 0.00 O ATOM 324 CB ILE A 24 6.857 -1.301 -4.721 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.325 -2.647 -4.226 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.766 -0.467 -5.396 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.697 -3.443 -5.372 1.00 0.00 C ATOM 0 H ILE A 24 9.576 -2.209 -4.400 1.00 0.00 H new ATOM 0 HA ILE A 24 7.639 -1.797 -6.612 1.00 0.00 H new ATOM 0 HB ILE A 24 7.191 -0.745 -3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.137 -3.222 -3.781 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.584 -2.484 -3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.926 -0.346 -4.713 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.166 0.513 -5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.428 -0.973 -6.300 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.327 -4.396 -4.993 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.870 -2.876 -5.798 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.447 -3.625 -6.142 1.00 0.00 H new ATOM 339 N LYS A 25 8.524 0.453 -6.994 1.00 0.00 N ATOM 340 CA LYS A 25 9.201 1.688 -7.353 1.00 0.00 C ATOM 341 C LYS A 25 8.262 2.870 -7.106 1.00 0.00 C ATOM 342 O LYS A 25 7.054 2.799 -7.318 1.00 0.00 O ATOM 343 CB LYS A 25 9.730 1.612 -8.786 1.00 0.00 C ATOM 344 CG LYS A 25 11.254 1.471 -8.802 1.00 0.00 C ATOM 345 CD LYS A 25 11.828 1.882 -10.160 1.00 0.00 C ATOM 346 CE LYS A 25 12.957 2.901 -9.992 1.00 0.00 C ATOM 347 NZ LYS A 25 14.218 2.222 -9.619 1.00 0.00 N ATOM 0 H LYS A 25 7.795 0.161 -7.645 1.00 0.00 H new ATOM 0 HA LYS A 25 10.077 1.839 -6.722 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.277 0.764 -9.300 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.439 2.509 -9.333 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.688 2.090 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.530 0.439 -8.584 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.203 1.002 -10.682 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.038 2.308 -10.779 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.096 3.454 -10.921 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.688 3.627 -9.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.973 2.928 -9.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.086 1.714 -8.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.482 1.546 -10.364 1.00 0.00 H new ATOM 358 N PRO A 26 8.854 3.975 -6.645 1.00 0.00 N ATOM 359 CA PRO A 26 8.159 5.208 -6.344 1.00 0.00 C ATOM 360 C PRO A 26 7.204 5.545 -7.480 1.00 0.00 C ATOM 361 O PRO A 26 7.623 5.519 -8.636 1.00 0.00 O ATOM 362 CB PRO A 26 9.261 6.259 -6.225 1.00 0.00 C ATOM 363 CG PRO A 26 10.455 5.503 -5.828 1.00 0.00 C ATOM 364 CD PRO A 26 10.272 4.093 -6.384 1.00 0.00 C ATOM 0 HA PRO A 26 7.563 5.148 -5.434 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.417 6.778 -7.171 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.007 7.017 -5.484 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.358 5.964 -6.227 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.560 5.483 -4.743 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.854 3.949 -7.294 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.606 3.341 -5.670 1.00 0.00 H new ATOM 372 N GLY A 27 5.960 5.850 -7.139 1.00 0.00 N ATOM 373 CA GLY A 27 4.969 6.186 -8.147 1.00 0.00 C ATOM 374 C GLY A 27 4.225 4.936 -8.622 1.00 0.00 C ATOM 375 O GLY A 27 4.140 4.678 -9.822 1.00 0.00 O ATOM 0 H GLY A 27 5.616 5.871 -6.179 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.258 6.904 -7.738 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.456 6.668 -8.995 1.00 0.00 H new ATOM 379 N THR A 28 3.704 4.194 -7.656 1.00 0.00 N ATOM 380 CA THR A 28 2.970 2.977 -7.960 1.00 0.00 C ATOM 381 C THR A 28 1.599 2.999 -7.283 1.00 0.00 C ATOM 382 O THR A 28 1.507 3.119 -6.062 1.00 0.00 O ATOM 383 CB THR A 28 3.835 1.786 -7.544 1.00 0.00 C ATOM 384 OG1 THR A 28 5.041 1.957 -8.284 1.00 0.00 O ATOM 385 CG2 THR A 28 3.276 0.453 -8.046 1.00 0.00 C ATOM 0 H THR A 28 3.775 4.412 -6.662 1.00 0.00 H new ATOM 0 HA THR A 28 2.769 2.892 -9.028 1.00 0.00 H new ATOM 0 HB THR A 28 3.917 1.759 -6.457 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.792 2.065 -7.664 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.927 -0.359 -7.723 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.277 0.301 -7.638 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.225 0.467 -9.135 1.00 0.00 H new ATOM 393 N LYS A 29 0.566 2.881 -8.104 1.00 0.00 N ATOM 394 CA LYS A 29 -0.797 2.886 -7.600 1.00 0.00 C ATOM 395 C LYS A 29 -1.016 1.649 -6.726 1.00 0.00 C ATOM 396 O LYS A 29 -0.254 0.687 -6.803 1.00 0.00 O ATOM 397 CB LYS A 29 -1.795 3.009 -8.752 1.00 0.00 C ATOM 398 CG LYS A 29 -1.643 1.847 -9.736 1.00 0.00 C ATOM 399 CD LYS A 29 -1.933 2.300 -11.168 1.00 0.00 C ATOM 400 CE LYS A 29 -3.436 2.280 -11.456 1.00 0.00 C ATOM 401 NZ LYS A 29 -4.145 3.236 -10.576 1.00 0.00 N ATOM 0 H LYS A 29 0.646 2.781 -9.116 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.967 3.758 -6.969 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -2.811 3.025 -8.357 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.640 3.954 -9.273 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.632 1.445 -9.676 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.324 1.041 -9.461 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.543 3.306 -11.321 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.416 1.648 -11.871 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.616 2.536 -12.500 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.828 1.275 -11.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.999 3.583 -11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.415 2.759 -9.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.519 4.038 -10.359 1.00 0.00 H new ATOM 412 N PHE A 30 -2.062 1.714 -5.915 1.00 0.00 N ATOM 413 CA PHE A 30 -2.392 0.612 -5.028 1.00 0.00 C ATOM 414 C PHE A 30 -3.171 -0.475 -5.771 1.00 0.00 C ATOM 415 O PHE A 30 -3.657 -1.425 -5.158 1.00 0.00 O ATOM 416 CB PHE A 30 -3.271 1.182 -3.914 1.00 0.00 C ATOM 417 CG PHE A 30 -3.636 0.168 -2.828 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.805 -0.021 -1.768 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.790 -0.546 -2.923 1.00 0.00 C ATOM 420 CE1 PHE A 30 -3.143 -0.963 -0.760 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.128 -1.487 -1.915 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.297 -1.676 -0.855 1.00 0.00 C ATOM 0 H PHE A 30 -2.692 2.514 -5.854 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.479 0.164 -4.636 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.754 2.023 -3.452 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.188 1.574 -4.354 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.888 0.545 -1.693 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.449 -0.397 -3.765 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.483 -1.113 0.082 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.045 -2.053 -1.990 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.554 -2.392 -0.089 1.00 0.00 H new ATOM 432 N GLU A 31 -3.267 -0.300 -7.081 1.00 0.00 N ATOM 433 CA GLU A 31 -3.979 -1.254 -7.914 1.00 0.00 C ATOM 434 C GLU A 31 -2.993 -2.047 -8.774 1.00 0.00 C ATOM 435 O GLU A 31 -3.335 -3.104 -9.302 1.00 0.00 O ATOM 436 CB GLU A 31 -5.023 -0.551 -8.783 1.00 0.00 C ATOM 437 CG GLU A 31 -6.111 -1.529 -9.232 1.00 0.00 C ATOM 438 CD GLU A 31 -6.236 -1.548 -10.757 1.00 0.00 C ATOM 439 OE1 GLU A 31 -6.905 -0.678 -11.335 1.00 0.00 O ATOM 440 OE2 GLU A 31 -5.607 -2.509 -11.344 1.00 0.00 O ATOM 0 H GLU A 31 -2.863 0.489 -7.586 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.507 -1.952 -7.264 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.474 0.269 -8.224 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.539 -0.113 -9.656 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.877 -2.530 -8.870 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.066 -1.245 -8.789 1.00 0.00 H new ATOM 447 N ASP A 32 -1.789 -1.506 -8.889 1.00 0.00 N ATOM 448 CA ASP A 32 -0.751 -2.150 -9.676 1.00 0.00 C ATOM 449 C ASP A 32 0.112 -3.020 -8.760 1.00 0.00 C ATOM 450 O ASP A 32 1.090 -3.617 -9.207 1.00 0.00 O ATOM 451 CB ASP A 32 0.159 -1.114 -10.340 1.00 0.00 C ATOM 452 CG ASP A 32 -0.394 -0.498 -11.627 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.667 -0.629 -11.790 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.353 0.078 -12.431 1.00 0.00 O ATOM 0 H ASP A 32 -1.509 -0.629 -8.450 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.235 -2.751 -10.446 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.354 -0.313 -9.626 1.00 0.00 H new ATOM 0 HB3 ASP A 32 1.117 -1.583 -10.562 1.00 0.00 H new ATOM 459 N LEU A 33 -0.281 -3.064 -7.496 1.00 0.00 N ATOM 460 CA LEU A 33 0.445 -3.851 -6.513 1.00 0.00 C ATOM 461 C LEU A 33 0.355 -5.332 -6.885 1.00 0.00 C ATOM 462 O LEU A 33 -0.656 -5.819 -7.387 1.00 0.00 O ATOM 463 CB LEU A 33 -0.057 -3.540 -5.102 1.00 0.00 C ATOM 464 CG LEU A 33 0.247 -2.135 -4.576 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.626 -1.803 -3.364 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.738 -1.975 -4.270 1.00 0.00 C ATOM 0 H LEU A 33 -1.093 -2.567 -7.129 1.00 0.00 H new ATOM 0 HA LEU A 33 1.502 -3.585 -6.517 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.137 -3.689 -5.081 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.378 -4.266 -4.415 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.000 -1.416 -5.357 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.390 -0.800 -3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.677 -1.850 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.433 -2.523 -2.569 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.927 -0.968 -3.898 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.035 -2.703 -3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.316 -2.140 -5.179 1.00 0.00 H new ATOM 478 N PRO A 34 1.452 -6.047 -6.625 1.00 0.00 N ATOM 479 CA PRO A 34 1.587 -7.462 -6.894 1.00 0.00 C ATOM 480 C PRO A 34 0.326 -8.189 -6.447 1.00 0.00 C ATOM 481 O PRO A 34 -0.472 -7.601 -5.718 1.00 0.00 O ATOM 482 CB PRO A 34 2.794 -7.904 -6.070 1.00 0.00 C ATOM 483 CG PRO A 34 3.618 -6.690 -5.947 1.00 0.00 C ATOM 484 CD PRO A 34 2.658 -5.506 -6.036 1.00 0.00 C ATOM 0 HA PRO A 34 1.723 -7.681 -7.953 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.492 -8.280 -5.092 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.341 -8.707 -6.565 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.158 -6.682 -5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.364 -6.645 -6.740 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.461 -5.082 -5.051 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.073 -4.706 -6.650 1.00 0.00 H new ATOM 492 N ASP A 35 0.169 -9.430 -6.884 1.00 0.00 N ATOM 493 CA ASP A 35 -1.000 -10.210 -6.517 1.00 0.00 C ATOM 494 C ASP A 35 -0.650 -11.123 -5.340 1.00 0.00 C ATOM 495 O ASP A 35 -1.333 -12.116 -5.095 1.00 0.00 O ATOM 496 CB ASP A 35 -1.460 -11.093 -7.679 1.00 0.00 C ATOM 497 CG ASP A 35 -2.295 -10.377 -8.743 1.00 0.00 C ATOM 498 OD1 ASP A 35 -3.307 -9.733 -8.434 1.00 0.00 O ATOM 499 OD2 ASP A 35 -1.861 -10.503 -9.952 1.00 0.00 O ATOM 0 H ASP A 35 0.832 -9.914 -7.489 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.798 -9.517 -6.253 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.581 -11.525 -8.158 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.043 -11.922 -7.277 1.00 0.00 H new ATOM 504 N ASP A 36 0.414 -10.753 -4.642 1.00 0.00 N ATOM 505 CA ASP A 36 0.863 -11.526 -3.496 1.00 0.00 C ATOM 506 C ASP A 36 1.397 -10.576 -2.423 1.00 0.00 C ATOM 507 O ASP A 36 2.116 -10.997 -1.518 1.00 0.00 O ATOM 508 CB ASP A 36 1.992 -12.483 -3.886 1.00 0.00 C ATOM 509 CG ASP A 36 1.780 -13.939 -3.466 1.00 0.00 C ATOM 510 OD1 ASP A 36 1.348 -14.101 -2.261 1.00 0.00 O ATOM 511 OD2 ASP A 36 2.016 -14.870 -4.249 1.00 0.00 O ATOM 0 H ASP A 36 0.978 -9.928 -4.848 1.00 0.00 H new ATOM 0 HA ASP A 36 0.015 -12.101 -3.124 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.120 -12.448 -4.968 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.921 -12.124 -3.443 1.00 0.00 H new ATOM 516 N TRP A 37 1.025 -9.312 -2.559 1.00 0.00 N ATOM 517 CA TRP A 37 1.458 -8.298 -1.612 1.00 0.00 C ATOM 518 C TRP A 37 0.508 -8.335 -0.413 1.00 0.00 C ATOM 519 O TRP A 37 -0.695 -8.535 -0.575 1.00 0.00 O ATOM 520 CB TRP A 37 1.528 -6.922 -2.276 1.00 0.00 C ATOM 521 CG TRP A 37 2.154 -5.838 -1.396 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.446 -5.498 -1.299 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.456 -4.960 -0.488 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.632 -4.469 -0.398 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.384 -4.131 0.111 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.087 -4.868 -0.182 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.043 -3.153 1.053 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.237 -3.885 0.761 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.684 -3.044 1.373 1.00 0.00 C ATOM 0 H TRP A 37 0.428 -8.966 -3.311 1.00 0.00 H new ATOM 0 HA TRP A 37 2.469 -8.504 -1.262 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.103 -7.004 -3.198 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.521 -6.613 -2.555 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.242 -5.970 -1.856 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.522 -4.036 -0.151 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.656 -5.505 -0.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.788 -2.517 1.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.276 -3.773 1.032 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.353 -2.309 2.092 1.00 0.00 H new ATOM 540 N ALA A 38 1.085 -8.141 0.764 1.00 0.00 N ATOM 541 CA ALA A 38 0.305 -8.149 1.990 1.00 0.00 C ATOM 542 C ALA A 38 0.919 -7.164 2.987 1.00 0.00 C ATOM 543 O ALA A 38 2.113 -6.877 2.926 1.00 0.00 O ATOM 544 CB ALA A 38 0.239 -9.574 2.543 1.00 0.00 C ATOM 0 H ALA A 38 2.083 -7.977 0.895 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.718 -7.826 1.796 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.346 -9.581 3.463 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.232 -10.228 1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.248 -9.930 2.752 1.00 0.00 H new ATOM 550 N CYS A 39 0.074 -6.674 3.882 1.00 0.00 N ATOM 551 CA CYS A 39 0.518 -5.727 4.891 1.00 0.00 C ATOM 552 C CYS A 39 1.847 -6.224 5.464 1.00 0.00 C ATOM 553 O CYS A 39 1.901 -7.127 6.296 1.00 0.00 O ATOM 554 CB CYS A 39 -0.535 -5.527 5.982 1.00 0.00 C ATOM 555 SG CYS A 39 -0.089 -4.300 7.264 1.00 0.00 S ATOM 0 H CYS A 39 -0.916 -6.915 3.930 1.00 0.00 H new ATOM 0 HA CYS A 39 0.663 -4.748 4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.469 -5.218 5.513 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.723 -6.485 6.466 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.171 -3.785 7.767 1.00 0.00 H new ATOM 560 N PRO A 40 2.932 -5.605 4.992 1.00 0.00 N ATOM 561 CA PRO A 40 4.287 -5.913 5.397 1.00 0.00 C ATOM 562 C PRO A 40 4.494 -5.496 6.845 1.00 0.00 C ATOM 563 O PRO A 40 5.576 -5.731 7.382 1.00 0.00 O ATOM 564 CB PRO A 40 5.170 -5.094 4.459 1.00 0.00 C ATOM 565 CG PRO A 40 4.277 -4.581 3.348 1.00 0.00 C ATOM 566 CD PRO A 40 2.904 -4.540 4.014 1.00 0.00 C ATOM 0 HA PRO A 40 4.517 -6.977 5.337 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.636 -4.266 4.993 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.976 -5.707 4.055 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.588 -3.596 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.287 -5.243 2.482 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.723 -3.575 4.487 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.107 -4.693 3.286 1.00 0.00 H new ATOM 574 N VAL A 41 3.476 -4.893 7.442 1.00 0.00 N ATOM 575 CA VAL A 41 3.572 -4.453 8.823 1.00 0.00 C ATOM 576 C VAL A 41 3.162 -5.600 9.749 1.00 0.00 C ATOM 577 O VAL A 41 3.986 -6.120 10.501 1.00 0.00 O ATOM 578 CB VAL A 41 2.733 -3.190 9.029 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.927 -2.627 10.439 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.058 -2.137 7.968 1.00 0.00 C ATOM 0 H VAL A 41 2.580 -4.699 6.994 1.00 0.00 H new ATOM 0 HA VAL A 41 4.600 -4.188 9.069 1.00 0.00 H new ATOM 0 HB VAL A 41 1.683 -3.463 8.919 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.320 -1.730 10.559 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.622 -3.372 11.174 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.977 -2.377 10.590 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.448 -1.250 8.137 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.113 -1.870 8.032 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.845 -2.540 6.978 1.00 0.00 H new ATOM 590 N CYS A 42 1.891 -5.962 9.663 1.00 0.00 N ATOM 591 CA CYS A 42 1.362 -7.038 10.484 1.00 0.00 C ATOM 592 C CYS A 42 1.267 -8.298 9.621 1.00 0.00 C ATOM 593 O CYS A 42 1.600 -9.392 10.074 1.00 0.00 O ATOM 594 CB CYS A 42 0.013 -6.668 11.104 1.00 0.00 C ATOM 595 SG CYS A 42 -1.303 -6.272 9.896 1.00 0.00 S ATOM 0 H CYS A 42 1.212 -5.529 9.037 1.00 0.00 H new ATOM 0 HA CYS A 42 2.034 -7.222 11.323 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.323 -7.496 11.728 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.154 -5.810 11.761 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.810 -5.540 8.941 1.00 0.00 H new ATOM 600 N GLY A 43 0.811 -8.102 8.393 1.00 0.00 N ATOM 601 CA GLY A 43 0.667 -9.209 7.462 1.00 0.00 C ATOM 602 C GLY A 43 -0.687 -9.157 6.753 1.00 0.00 C ATOM 603 O GLY A 43 -0.811 -9.594 5.610 1.00 0.00 O ATOM 0 H GLY A 43 0.536 -7.193 8.021 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.469 -9.175 6.725 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.765 -10.154 7.997 1.00 0.00 H new ATOM 607 N ALA A 44 -1.669 -8.617 7.460 1.00 0.00 N ATOM 608 CA ALA A 44 -3.010 -8.502 6.912 1.00 0.00 C ATOM 609 C ALA A 44 -2.929 -8.442 5.385 1.00 0.00 C ATOM 610 O ALA A 44 -2.088 -7.735 4.832 1.00 0.00 O ATOM 611 CB ALA A 44 -3.702 -7.274 7.508 1.00 0.00 C ATOM 0 H ALA A 44 -1.563 -8.254 8.407 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.609 -9.374 7.176 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.708 -7.188 7.097 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.761 -7.379 8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.131 -6.379 7.261 1.00 0.00 H new ATOM 617 N SER A 45 -3.815 -9.193 4.747 1.00 0.00 N ATOM 618 CA SER A 45 -3.854 -9.234 3.296 1.00 0.00 C ATOM 619 C SER A 45 -3.969 -7.816 2.735 1.00 0.00 C ATOM 620 O SER A 45 -3.841 -6.840 3.473 1.00 0.00 O ATOM 621 CB SER A 45 -5.017 -10.096 2.800 1.00 0.00 C ATOM 622 OG SER A 45 -4.576 -11.149 1.946 1.00 0.00 O ATOM 0 H SER A 45 -4.511 -9.778 5.209 1.00 0.00 H new ATOM 0 HA SER A 45 -2.926 -9.684 2.942 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.544 -10.519 3.655 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.730 -9.469 2.264 1.00 0.00 H new ATOM 0 HG SER A 45 -5.348 -11.677 1.652 1.00 0.00 H new ATOM 628 N LYS A 46 -4.208 -7.745 1.434 1.00 0.00 N ATOM 629 CA LYS A 46 -4.341 -6.462 0.765 1.00 0.00 C ATOM 630 C LYS A 46 -5.809 -6.032 0.784 1.00 0.00 C ATOM 631 O LYS A 46 -6.246 -5.264 -0.072 1.00 0.00 O ATOM 632 CB LYS A 46 -3.736 -6.524 -0.638 1.00 0.00 C ATOM 633 CG LYS A 46 -3.467 -5.119 -1.182 1.00 0.00 C ATOM 634 CD LYS A 46 -2.542 -5.170 -2.399 1.00 0.00 C ATOM 635 CE LYS A 46 -3.348 -5.216 -3.699 1.00 0.00 C ATOM 636 NZ LYS A 46 -3.961 -3.898 -3.976 1.00 0.00 N ATOM 0 H LYS A 46 -4.313 -8.556 0.825 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.777 -5.695 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.806 -7.092 -0.612 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.414 -7.053 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.409 -4.645 -1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.016 -4.504 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.890 -4.296 -2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.899 -6.047 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.699 -5.503 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.125 -5.977 -3.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.904 -4.034 -4.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.049 -3.363 -3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.362 -3.369 -4.641 1.00 0.00 H new ATOM 647 N ASP A 47 -6.531 -6.546 1.769 1.00 0.00 N ATOM 648 CA ASP A 47 -7.941 -6.225 1.911 1.00 0.00 C ATOM 649 C ASP A 47 -8.176 -5.569 3.273 1.00 0.00 C ATOM 650 O ASP A 47 -9.288 -5.136 3.573 1.00 0.00 O ATOM 651 CB ASP A 47 -8.803 -7.486 1.838 1.00 0.00 C ATOM 652 CG ASP A 47 -9.389 -7.791 0.458 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.453 -7.273 0.087 1.00 0.00 O ATOM 654 OD2 ASP A 47 -8.696 -8.610 -0.259 1.00 0.00 O ATOM 0 H ASP A 47 -6.166 -7.183 2.477 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.217 -5.552 1.099 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.202 -8.338 2.157 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.622 -7.389 2.551 1.00 0.00 H new ATOM 659 N ALA A 48 -7.112 -5.516 4.060 1.00 0.00 N ATOM 660 CA ALA A 48 -7.188 -4.920 5.383 1.00 0.00 C ATOM 661 C ALA A 48 -6.887 -3.424 5.282 1.00 0.00 C ATOM 662 O ALA A 48 -6.629 -2.770 6.291 1.00 0.00 O ATOM 663 CB ALA A 48 -6.228 -5.647 6.327 1.00 0.00 C ATOM 0 H ALA A 48 -6.192 -5.876 3.807 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.192 -5.026 5.795 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.285 -5.200 7.319 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.504 -6.700 6.387 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.210 -5.560 5.948 1.00 0.00 H new ATOM 669 N PHE A 49 -6.928 -2.926 4.055 1.00 0.00 N ATOM 670 CA PHE A 49 -6.662 -1.519 3.809 1.00 0.00 C ATOM 671 C PHE A 49 -7.916 -0.805 3.300 1.00 0.00 C ATOM 672 O PHE A 49 -8.771 -1.420 2.665 1.00 0.00 O ATOM 673 CB PHE A 49 -5.578 -1.450 2.732 1.00 0.00 C ATOM 674 CG PHE A 49 -4.168 -1.745 3.248 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.724 -3.029 3.319 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.359 -0.723 3.637 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.416 -3.302 3.799 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.050 -0.997 4.116 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.607 -2.281 4.187 1.00 0.00 C ATOM 0 H PHE A 49 -7.141 -3.472 3.220 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.349 -1.033 4.733 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.820 -2.160 1.941 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.589 -0.457 2.283 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.366 -3.840 3.010 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.712 0.296 3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.064 -4.321 3.856 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.407 -0.186 4.424 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.612 -2.489 4.552 1.00 0.00 H new ATOM 689 N GLU A 50 -7.986 0.484 3.599 1.00 0.00 N ATOM 690 CA GLU A 50 -9.121 1.289 3.179 1.00 0.00 C ATOM 691 C GLU A 50 -8.762 2.776 3.221 1.00 0.00 C ATOM 692 O GLU A 50 -8.022 3.214 4.100 1.00 0.00 O ATOM 693 CB GLU A 50 -10.350 0.996 4.043 1.00 0.00 C ATOM 694 CG GLU A 50 -11.345 2.157 3.991 1.00 0.00 C ATOM 695 CD GLU A 50 -11.872 2.364 2.569 1.00 0.00 C ATOM 696 OE1 GLU A 50 -12.174 1.385 1.871 1.00 0.00 O ATOM 697 OE2 GLU A 50 -11.964 3.596 2.197 1.00 0.00 O ATOM 0 H GLU A 50 -7.275 0.991 4.127 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.369 1.025 2.151 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.833 0.082 3.697 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.041 0.822 5.074 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -12.177 1.958 4.666 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.863 3.070 4.341 1.00 0.00 H new ATOM 704 N LYS A 51 -9.304 3.510 2.261 1.00 0.00 N ATOM 705 CA LYS A 51 -9.051 4.938 2.178 1.00 0.00 C ATOM 706 C LYS A 51 -9.054 5.535 3.586 1.00 0.00 C ATOM 707 O LYS A 51 -10.114 5.739 4.176 1.00 0.00 O ATOM 708 CB LYS A 51 -10.046 5.604 1.225 1.00 0.00 C ATOM 709 CG LYS A 51 -9.429 6.838 0.563 1.00 0.00 C ATOM 710 CD LYS A 51 -10.369 8.042 0.663 1.00 0.00 C ATOM 711 CE LYS A 51 -10.476 8.767 -0.680 1.00 0.00 C ATOM 712 NZ LYS A 51 -11.384 8.036 -1.593 1.00 0.00 N ATOM 0 H LYS A 51 -9.918 3.143 1.534 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.065 5.126 1.754 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.354 4.892 0.459 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.943 5.891 1.773 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.478 7.074 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.216 6.625 -0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.357 7.711 0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.003 8.731 1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.846 9.780 -0.524 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.488 8.854 -1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.445 8.542 -2.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.015 7.077 -1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.330 7.975 -1.166 1.00 0.00 H new ATOM 723 N GLN A 52 -7.855 5.800 4.085 1.00 0.00 N ATOM 724 CA GLN A 52 -7.706 6.370 5.413 1.00 0.00 C ATOM 725 C GLN A 52 -6.224 6.507 5.768 1.00 0.00 C ATOM 726 O GLN A 52 -5.650 7.588 5.649 1.00 0.00 O ATOM 727 CB GLN A 52 -8.444 5.529 6.456 1.00 0.00 C ATOM 728 CG GLN A 52 -9.594 6.320 7.083 1.00 0.00 C ATOM 729 CD GLN A 52 -9.124 7.078 8.326 1.00 0.00 C ATOM 730 OE1 GLN A 52 -8.467 8.103 8.248 1.00 0.00 O ATOM 731 NE2 GLN A 52 -9.497 6.519 9.474 1.00 0.00 N ATOM 732 OXT GLN A 52 -5.641 5.480 6.179 1.00 0.00 O ATOM 0 H GLN A 52 -6.978 5.630 3.593 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.153 7.364 5.413 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.832 4.623 5.990 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.748 5.214 7.233 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.996 7.024 6.354 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -10.404 5.641 7.351 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -10.047 5.660 9.468 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.233 6.950 10.360 1.00 0.00 H new