USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 244 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0319 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -0.351 F(o=-1,f=-0.35) USER MOD Single : A 23 TYR OH : rot 180:sc= -2.67! USER MOD Single : A 25 GLN : amide:sc= -8.52! C(o=-8.5!,f=-9.6!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 1.080 5.473 1.507 1.00 0.00 N ATOM 54 CA CYS A 5 0.393 6.374 0.596 1.00 0.00 C ATOM 55 C CYS A 5 0.455 5.774 -0.810 1.00 0.00 C ATOM 56 O CYS A 5 1.255 6.206 -1.638 1.00 0.00 O ATOM 57 CB CYS A 5 0.985 7.784 0.642 1.00 0.00 C ATOM 58 SG CYS A 5 0.231 8.971 -0.528 1.00 0.00 S ATOM 0 HA CYS A 5 -0.649 6.479 0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.878 8.175 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.053 7.721 0.436 1.00 0.00 H new ATOM 63 N PRO A 6 -0.423 4.763 -1.043 1.00 0.00 N ATOM 64 CA PRO A 6 -0.476 4.100 -2.334 1.00 0.00 C ATOM 65 C PRO A 6 -1.165 4.983 -3.376 1.00 0.00 C ATOM 66 O PRO A 6 -1.670 6.056 -3.050 1.00 0.00 O ATOM 67 CB PRO A 6 -1.216 2.797 -2.078 1.00 0.00 C ATOM 68 CG PRO A 6 -1.954 2.988 -0.763 1.00 0.00 C ATOM 69 CD PRO A 6 -1.386 4.225 -0.086 1.00 0.00 C ATOM 0 HA PRO A 6 0.514 3.906 -2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.912 2.577 -2.888 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -0.522 1.959 -2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.023 3.106 -0.939 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.830 2.113 -0.125 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.169 4.949 0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.906 3.974 0.860 1.00 0.00 H new ATOM 77 N PRO A 7 -1.163 4.487 -4.643 1.00 0.00 N ATOM 78 CA PRO A 7 -1.781 5.219 -5.735 1.00 0.00 C ATOM 79 C PRO A 7 -3.307 5.125 -5.663 1.00 0.00 C ATOM 80 O PRO A 7 -3.864 4.029 -5.631 1.00 0.00 O ATOM 81 CB PRO A 7 -1.207 4.600 -6.998 1.00 0.00 C ATOM 82 CG PRO A 7 -0.650 3.248 -6.584 1.00 0.00 C ATOM 83 CD PRO A 7 -0.574 3.220 -5.067 1.00 0.00 C ATOM 0 HA PRO A 7 -1.568 6.287 -5.699 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.976 4.488 -7.762 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.426 5.231 -7.422 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.289 2.444 -6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.337 3.093 -7.019 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.123 2.372 -4.659 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.456 3.128 -4.724 1.00 0.00 H new ATOM 91 N GLY A 8 -3.939 6.290 -5.641 1.00 0.00 N ATOM 92 CA GLY A 8 -5.389 6.353 -5.574 1.00 0.00 C ATOM 93 C GLY A 8 -5.878 7.801 -5.633 1.00 0.00 C ATOM 94 O GLY A 8 -6.209 8.391 -4.606 1.00 0.00 O ATOM 0 H GLY A 8 -3.473 7.197 -5.668 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.820 5.786 -6.399 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.735 5.886 -4.652 1.00 0.00 H new ATOM 98 N GLN A 9 -5.907 8.333 -6.847 1.00 0.00 N ATOM 99 CA GLN A 9 -6.350 9.702 -7.053 1.00 0.00 C ATOM 100 C GLN A 9 -7.441 9.750 -8.125 1.00 0.00 C ATOM 101 O GLN A 9 -7.534 10.718 -8.879 1.00 0.00 O ATOM 102 CB GLN A 9 -5.175 10.608 -7.426 1.00 0.00 C ATOM 103 CG GLN A 9 -5.262 11.947 -6.691 1.00 0.00 C ATOM 104 CD GLN A 9 -4.134 12.885 -7.127 1.00 0.00 C ATOM 105 OE1 GLN A 9 -3.070 12.937 -6.531 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.424 13.621 -8.196 1.00 0.00 N ATOM 0 H GLN A 9 -5.631 7.841 -7.697 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.769 10.073 -6.118 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.236 10.113 -7.178 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.170 10.779 -8.502 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.226 12.414 -6.891 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.206 11.780 -5.615 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.334 13.528 -8.647 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.736 14.278 -8.564 1.00 0.00 H new ATOM 115 N PHE A 10 -8.241 8.694 -8.158 1.00 0.00 N ATOM 116 CA PHE A 10 -9.322 8.604 -9.125 1.00 0.00 C ATOM 117 C PHE A 10 -10.387 9.669 -8.857 1.00 0.00 C ATOM 118 O PHE A 10 -10.111 10.681 -8.214 1.00 0.00 O ATOM 119 CB PHE A 10 -9.951 7.219 -8.964 1.00 0.00 C ATOM 120 CG PHE A 10 -10.595 6.982 -7.597 1.00 0.00 C ATOM 121 CD1 PHE A 10 -10.355 7.845 -6.574 1.00 0.00 C ATOM 122 CD2 PHE A 10 -11.408 5.909 -7.404 1.00 0.00 C ATOM 123 CE1 PHE A 10 -10.953 7.626 -5.304 1.00 0.00 C ATOM 124 CE2 PHE A 10 -12.006 5.690 -6.135 1.00 0.00 C ATOM 125 CZ PHE A 10 -11.766 6.553 -5.112 1.00 0.00 C ATOM 0 H PHE A 10 -8.162 7.894 -7.531 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.935 8.761 -10.132 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -10.706 7.082 -9.738 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -9.184 6.462 -9.129 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.710 8.697 -6.727 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -11.599 5.223 -8.216 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -10.762 8.311 -4.491 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -12.652 4.838 -5.982 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.221 6.386 -4.147 1.00 0.00 H new ATOM 135 N ARG A 11 -11.583 9.405 -9.363 1.00 0.00 N ATOM 136 CA ARG A 11 -12.691 10.328 -9.186 1.00 0.00 C ATOM 137 C ARG A 11 -13.760 9.708 -8.285 1.00 0.00 C ATOM 138 O ARG A 11 -14.901 10.167 -8.263 1.00 0.00 O ATOM 139 CB ARG A 11 -13.319 10.699 -10.531 1.00 0.00 C ATOM 140 CG ARG A 11 -13.225 12.205 -10.784 1.00 0.00 C ATOM 141 CD ARG A 11 -14.523 12.910 -10.385 1.00 0.00 C ATOM 142 NE ARG A 11 -14.589 14.246 -11.018 1.00 0.00 N ATOM 143 CZ ARG A 11 -15.029 14.467 -12.274 1.00 0.00 C ATOM 144 NH1 ARG A 11 -15.447 13.440 -13.045 1.00 0.00 N ATOM 145 NH2 ARG A 11 -15.045 15.702 -12.739 1.00 0.00 N ATOM 0 H ARG A 11 -11.809 8.565 -9.896 1.00 0.00 H new ATOM 0 HA ARG A 11 -12.298 11.232 -8.720 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.815 10.160 -11.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -14.364 10.389 -10.546 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.392 12.621 -10.218 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -13.017 12.388 -11.838 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.381 12.311 -10.691 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.574 13.009 -9.301 1.00 0.00 H new ATOM 0 HE ARG A 11 -14.283 15.050 -10.470 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -15.432 12.488 -12.679 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -15.778 13.616 -13.994 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.728 16.473 -12.151 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.375 15.886 -13.687 1.00 0.00 H new ATOM 158 N CYS A 12 -13.353 8.673 -7.564 1.00 0.00 N ATOM 159 CA CYS A 12 -14.263 7.985 -6.663 1.00 0.00 C ATOM 160 C CYS A 12 -15.182 7.092 -7.499 1.00 0.00 C ATOM 161 O CYS A 12 -16.404 7.165 -7.375 1.00 0.00 O ATOM 162 CB CYS A 12 -15.054 8.968 -5.798 1.00 0.00 C ATOM 163 SG CYS A 12 -15.600 8.302 -4.183 1.00 0.00 S ATOM 0 H CYS A 12 -12.406 8.294 -7.585 1.00 0.00 H new ATOM 0 HA CYS A 12 -13.694 7.369 -5.967 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -14.440 9.851 -5.622 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -15.931 9.296 -6.355 1.00 0.00 H new ATOM 168 N SER A 13 -14.559 6.270 -8.331 1.00 0.00 N ATOM 169 CA SER A 13 -15.307 5.364 -9.187 1.00 0.00 C ATOM 170 C SER A 13 -14.622 3.997 -9.225 1.00 0.00 C ATOM 171 O SER A 13 -14.996 3.133 -10.017 1.00 0.00 O ATOM 172 CB SER A 13 -15.442 5.929 -10.602 1.00 0.00 C ATOM 173 OG SER A 13 -14.350 5.550 -11.435 1.00 0.00 O ATOM 0 H SER A 13 -13.546 6.212 -8.431 1.00 0.00 H new ATOM 0 HA SER A 13 -16.309 5.251 -8.773 1.00 0.00 H new ATOM 0 HB2 SER A 13 -16.374 5.578 -11.045 1.00 0.00 H new ATOM 0 HB3 SER A 13 -15.501 7.016 -10.554 1.00 0.00 H new ATOM 0 HG SER A 13 -14.474 5.929 -12.330 1.00 0.00 H new ATOM 179 N GLU A 14 -13.631 3.842 -8.359 1.00 0.00 N ATOM 180 CA GLU A 14 -12.891 2.594 -8.283 1.00 0.00 C ATOM 181 C GLU A 14 -11.748 2.715 -7.273 1.00 0.00 C ATOM 182 O GLU A 14 -10.801 3.470 -7.489 1.00 0.00 O ATOM 183 CB GLU A 14 -12.365 2.184 -9.660 1.00 0.00 C ATOM 184 CG GLU A 14 -11.778 3.386 -10.403 1.00 0.00 C ATOM 185 CD GLU A 14 -11.404 3.014 -11.839 1.00 0.00 C ATOM 186 OE1 GLU A 14 -10.211 2.935 -12.168 1.00 0.00 O ATOM 187 OE2 GLU A 14 -12.404 2.804 -12.625 1.00 0.00 O ATOM 0 H GLU A 14 -13.323 4.561 -7.704 1.00 0.00 H new ATOM 0 HA GLU A 14 -13.570 1.812 -7.942 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.602 1.414 -9.547 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -13.173 1.748 -10.247 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -12.501 4.201 -10.411 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.895 3.748 -9.876 1.00 0.00 H new ATOM 195 N PRO A 15 -11.877 1.939 -6.163 1.00 0.00 N ATOM 196 CA PRO A 15 -10.866 1.952 -5.120 1.00 0.00 C ATOM 197 C PRO A 15 -9.618 1.182 -5.555 1.00 0.00 C ATOM 198 O PRO A 15 -9.655 -0.040 -5.690 1.00 0.00 O ATOM 199 CB PRO A 15 -11.547 1.343 -3.905 1.00 0.00 C ATOM 200 CG PRO A 15 -12.754 0.589 -4.439 1.00 0.00 C ATOM 201 CD PRO A 15 -12.984 1.033 -5.874 1.00 0.00 C ATOM 0 HA PRO A 15 -10.505 2.956 -4.897 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -10.871 0.673 -3.373 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -11.850 2.116 -3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -12.582 -0.486 -4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.634 0.796 -3.830 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.988 0.183 -6.556 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.945 1.535 -5.984 1.00 0.00 H new ATOM 209 N PRO A 16 -8.515 1.948 -5.768 1.00 0.00 N ATOM 210 CA PRO A 16 -7.258 1.350 -6.186 1.00 0.00 C ATOM 211 C PRO A 16 -6.577 0.633 -5.018 1.00 0.00 C ATOM 212 O PRO A 16 -6.380 -0.580 -5.060 1.00 0.00 O ATOM 213 CB PRO A 16 -6.436 2.505 -6.734 1.00 0.00 C ATOM 214 CG PRO A 16 -7.073 3.770 -6.180 1.00 0.00 C ATOM 215 CD PRO A 16 -8.435 3.398 -5.618 1.00 0.00 C ATOM 0 HA PRO A 16 -7.391 0.578 -6.944 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.394 2.424 -6.424 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.445 2.508 -7.824 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.445 4.205 -5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.175 4.521 -6.964 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.526 3.693 -4.573 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.237 3.897 -6.161 1.00 0.00 H new ATOM 223 N GLY A 17 -6.238 1.414 -4.003 1.00 0.00 N ATOM 224 CA GLY A 17 -5.583 0.869 -2.826 1.00 0.00 C ATOM 225 C GLY A 17 -6.091 1.548 -1.552 1.00 0.00 C ATOM 226 O GLY A 17 -5.610 2.618 -1.181 1.00 0.00 O ATOM 0 H GLY A 17 -6.405 2.420 -3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.765 -0.204 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.505 1.005 -2.910 1.00 0.00 H new ATOM 230 N ALA A 18 -7.056 0.899 -0.918 1.00 0.00 N ATOM 231 CA ALA A 18 -7.634 1.426 0.306 1.00 0.00 C ATOM 232 C ALA A 18 -6.528 1.619 1.346 1.00 0.00 C ATOM 233 O ALA A 18 -5.787 0.685 1.649 1.00 0.00 O ATOM 234 CB ALA A 18 -8.738 0.487 0.796 1.00 0.00 C ATOM 0 H ALA A 18 -7.452 0.012 -1.229 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.091 2.399 0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.171 0.883 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.513 0.408 0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.317 -0.500 0.989 1.00 0.00 H new ATOM 240 N HIS A 19 -6.452 2.836 1.863 1.00 0.00 N ATOM 241 CA HIS A 19 -5.449 3.163 2.862 1.00 0.00 C ATOM 242 C HIS A 19 -5.570 4.639 3.248 1.00 0.00 C ATOM 243 O HIS A 19 -4.882 5.490 2.686 1.00 0.00 O ATOM 244 CB HIS A 19 -4.049 2.793 2.368 1.00 0.00 C ATOM 245 CG HIS A 19 -3.405 1.664 3.136 1.00 0.00 C ATOM 246 ND1 HIS A 19 -3.956 0.674 3.896 1.00 0.00 N flip ATOM 247 CD2 HIS A 19 -2.035 1.469 3.174 1.00 0.00 C flip ATOM 248 CE1 HIS A 19 -2.977 -0.085 4.370 1.00 0.00 C flip ATOM 249 NE2 HIS A 19 -1.785 0.406 3.925 1.00 0.00 N flip ATOM 0 H HIS A 19 -7.069 3.608 1.609 1.00 0.00 H new ATOM 0 HA HIS A 19 -5.622 2.573 3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.108 2.516 1.316 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.409 3.673 2.430 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.296 2.079 2.676 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.103 -0.950 5.004 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.863 0.023 4.134 1.00 0.00 H new ATOM 257 N GLY A 20 -6.451 4.897 4.203 1.00 0.00 N ATOM 258 CA GLY A 20 -6.672 6.255 4.670 1.00 0.00 C ATOM 259 C GLY A 20 -5.347 6.941 5.009 1.00 0.00 C ATOM 260 O GLY A 20 -5.279 8.167 5.083 1.00 0.00 O ATOM 0 H GLY A 20 -7.020 4.189 4.666 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.196 6.826 3.903 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.314 6.240 5.551 1.00 0.00 H new ATOM 264 N GLU A 21 -4.326 6.120 5.206 1.00 0.00 N ATOM 265 CA GLU A 21 -3.006 6.632 5.534 1.00 0.00 C ATOM 266 C GLU A 21 -2.694 7.872 4.695 1.00 0.00 C ATOM 267 O GLU A 21 -2.073 8.816 5.182 1.00 0.00 O ATOM 268 CB GLU A 21 -1.937 5.555 5.342 1.00 0.00 C ATOM 269 CG GLU A 21 -0.920 5.581 6.485 1.00 0.00 C ATOM 270 CD GLU A 21 -1.616 5.449 7.841 1.00 0.00 C ATOM 271 OE1 GLU A 21 -2.072 4.353 8.199 1.00 0.00 O ATOM 272 OE2 GLU A 21 -1.674 6.536 8.532 1.00 0.00 O ATOM 0 H GLU A 21 -4.386 5.104 5.145 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.000 6.919 6.586 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.409 4.574 5.293 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.426 5.711 4.392 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.205 4.768 6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.354 6.512 6.452 1.00 0.00 H new ATOM 280 N CYS A 22 -3.138 7.830 3.447 1.00 0.00 N ATOM 281 CA CYS A 22 -2.913 8.938 2.535 1.00 0.00 C ATOM 282 C CYS A 22 -4.271 9.418 2.019 1.00 0.00 C ATOM 283 O CYS A 22 -4.807 10.413 2.504 1.00 0.00 O ATOM 284 CB CYS A 22 -1.973 8.549 1.392 1.00 0.00 C ATOM 285 SG CYS A 22 -1.452 9.938 0.320 1.00 0.00 S ATOM 0 H CYS A 22 -3.652 7.046 3.046 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.417 9.752 3.063 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.084 8.082 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.466 7.797 0.775 1.00 0.00 H new ATOM 290 N TYR A 23 -4.788 8.688 1.041 1.00 0.00 N ATOM 291 CA TYR A 23 -6.073 9.027 0.454 1.00 0.00 C ATOM 292 C TYR A 23 -7.217 8.344 1.206 1.00 0.00 C ATOM 293 O TYR A 23 -7.017 7.312 1.844 1.00 0.00 O ATOM 294 CB TYR A 23 -6.034 8.496 -0.981 1.00 0.00 C ATOM 295 CG TYR A 23 -6.346 9.552 -2.043 1.00 0.00 C ATOM 296 CD1 TYR A 23 -5.434 10.552 -2.312 1.00 0.00 C ATOM 297 CD2 TYR A 23 -7.541 9.504 -2.734 1.00 0.00 C ATOM 298 CE1 TYR A 23 -5.728 11.545 -3.312 1.00 0.00 C ATOM 299 CE2 TYR A 23 -7.835 10.497 -3.734 1.00 0.00 C ATOM 300 CZ TYR A 23 -6.914 11.469 -3.974 1.00 0.00 C ATOM 301 OH TYR A 23 -7.191 12.407 -4.918 1.00 0.00 O ATOM 0 H TYR A 23 -4.340 7.864 0.641 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.243 10.103 0.498 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.046 8.079 -1.177 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.749 7.679 -1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.499 10.590 -1.772 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -8.255 8.721 -2.524 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.023 12.333 -3.532 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -8.766 10.471 -4.281 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.071 12.227 -5.309 1.00 0.00 H new ATOM 311 N PRO A 24 -8.423 8.965 1.104 1.00 0.00 N ATOM 312 CA PRO A 24 -9.599 8.428 1.768 1.00 0.00 C ATOM 313 C PRO A 24 -10.131 7.198 1.030 1.00 0.00 C ATOM 314 O PRO A 24 -11.339 6.967 0.990 1.00 0.00 O ATOM 315 CB PRO A 24 -10.593 9.578 1.798 1.00 0.00 C ATOM 316 CG PRO A 24 -10.118 10.567 0.745 1.00 0.00 C ATOM 317 CD PRO A 24 -8.698 10.189 0.358 1.00 0.00 C ATOM 0 HA PRO A 24 -9.388 8.075 2.777 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -11.602 9.228 1.578 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.624 10.042 2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.771 10.539 -0.127 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.149 11.584 1.135 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.611 10.026 -0.716 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.993 10.978 0.619 1.00 0.00 H new ATOM 325 N GLN A 25 -9.203 6.439 0.465 1.00 0.00 N ATOM 326 CA GLN A 25 -9.564 5.238 -0.269 1.00 0.00 C ATOM 327 C GLN A 25 -10.330 4.272 0.637 1.00 0.00 C ATOM 328 O GLN A 25 -11.057 3.406 0.153 1.00 0.00 O ATOM 329 CB GLN A 25 -8.324 4.566 -0.862 1.00 0.00 C ATOM 330 CG GLN A 25 -7.667 5.459 -1.916 1.00 0.00 C ATOM 331 CD GLN A 25 -6.142 5.382 -1.827 1.00 0.00 C ATOM 332 OE1 GLN A 25 -5.516 5.950 -0.946 1.00 0.00 O ATOM 333 NE2 GLN A 25 -5.580 4.651 -2.785 1.00 0.00 N ATOM 0 H GLN A 25 -8.202 6.633 0.501 1.00 0.00 H new ATOM 0 HA GLN A 25 -10.215 5.522 -1.096 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -7.609 4.348 -0.068 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.602 3.612 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.993 5.154 -2.910 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.991 6.490 -1.777 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.162 4.202 -3.492 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.567 4.539 -2.813 1.00 0.00 H new ATOM 342 N ASP A 26 -10.142 4.454 1.936 1.00 0.00 N ATOM 343 CA ASP A 26 -10.806 3.610 2.914 1.00 0.00 C ATOM 344 C ASP A 26 -12.322 3.749 2.756 1.00 0.00 C ATOM 345 O ASP A 26 -13.051 2.762 2.833 1.00 0.00 O ATOM 346 CB ASP A 26 -10.439 4.025 4.340 1.00 0.00 C ATOM 347 CG ASP A 26 -11.458 3.629 5.411 1.00 0.00 C ATOM 348 OD1 ASP A 26 -11.503 2.471 5.853 1.00 0.00 O ATOM 349 OD2 ASP A 26 -12.239 4.580 5.799 1.00 0.00 O ATOM 0 H ASP A 26 -9.539 5.174 2.334 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.486 2.582 2.744 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.476 3.582 4.595 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.309 5.107 4.366 1.00 0.00 H new ATOM 355 N TRP A 27 -12.751 4.984 2.538 1.00 0.00 N ATOM 356 CA TRP A 27 -14.166 5.265 2.369 1.00 0.00 C ATOM 357 C TRP A 27 -14.747 4.215 1.420 1.00 0.00 C ATOM 358 O TRP A 27 -15.916 3.850 1.533 1.00 0.00 O ATOM 359 CB TRP A 27 -14.385 6.698 1.880 1.00 0.00 C ATOM 360 CG TRP A 27 -14.407 7.741 2.999 1.00 0.00 C ATOM 361 CD1 TRP A 27 -13.364 8.349 3.581 1.00 0.00 C ATOM 362 CD2 TRP A 27 -15.578 8.278 3.651 1.00 0.00 C ATOM 363 NE1 TRP A 27 -13.775 9.235 4.557 1.00 0.00 N ATOM 364 CE2 TRP A 27 -15.164 9.190 4.601 1.00 0.00 C ATOM 365 CE3 TRP A 27 -16.941 8.002 3.446 1.00 0.00 C ATOM 366 CZ2 TRP A 27 -16.050 9.899 5.420 1.00 0.00 C ATOM 367 CZ3 TRP A 27 -17.814 8.719 4.273 1.00 0.00 C ATOM 368 CH2 TRP A 27 -17.413 9.640 5.233 1.00 0.00 C ATOM 0 H TRP A 27 -12.143 5.801 2.475 1.00 0.00 H new ATOM 0 HA TRP A 27 -14.689 5.199 3.323 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -13.595 6.955 1.174 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -15.328 6.745 1.335 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -12.332 8.169 3.319 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -13.171 9.816 5.139 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -17.287 7.293 2.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -15.701 10.608 6.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -18.873 8.544 4.157 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -18.150 10.154 5.832 1.00 0.00 H new ATOM 379 N LEU A 28 -13.903 3.757 0.507 1.00 0.00 N ATOM 380 CA LEU A 28 -14.318 2.755 -0.460 1.00 0.00 C ATOM 381 C LEU A 28 -14.345 1.382 0.214 1.00 0.00 C ATOM 382 O LEU A 28 -13.599 1.137 1.161 1.00 0.00 O ATOM 383 CB LEU A 28 -13.430 2.812 -1.705 1.00 0.00 C ATOM 384 CG LEU A 28 -13.505 4.103 -2.524 1.00 0.00 C ATOM 385 CD1 LEU A 28 -12.364 5.053 -2.155 1.00 0.00 C ATOM 386 CD2 LEU A 28 -13.536 3.800 -4.023 1.00 0.00 C ATOM 0 H LEU A 28 -12.934 4.061 0.417 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.330 2.959 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.396 2.660 -1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.695 1.977 -2.354 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.438 4.610 -2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -12.440 5.962 -2.751 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -12.429 5.306 -1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.408 4.568 -2.354 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.589 4.734 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -12.632 3.260 -4.304 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.409 3.189 -4.253 1.00 0.00 H new ATOM 398 N CYS A 29 -15.212 0.523 -0.301 1.00 0.00 N ATOM 399 CA CYS A 29 -15.346 -0.819 0.240 1.00 0.00 C ATOM 400 C CYS A 29 -15.340 -0.725 1.767 1.00 0.00 C ATOM 401 O CYS A 29 -14.353 -1.081 2.410 1.00 0.00 O ATOM 402 CB CYS A 29 -14.248 -1.750 -0.279 1.00 0.00 C ATOM 403 SG CYS A 29 -14.422 -3.500 0.227 1.00 0.00 S ATOM 0 H CYS A 29 -15.828 0.730 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 29 -16.288 -1.255 -0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -14.234 -1.701 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -13.283 -1.380 0.069 1.00 0.00 H new ATOM 408 N ASP A 30 -16.452 -0.245 2.303 1.00 0.00 N ATOM 409 CA ASP A 30 -16.587 -0.099 3.742 1.00 0.00 C ATOM 410 C ASP A 30 -17.929 -0.685 4.186 1.00 0.00 C ATOM 411 O ASP A 30 -17.977 -1.527 5.082 1.00 0.00 O ATOM 412 CB ASP A 30 -16.556 1.374 4.152 1.00 0.00 C ATOM 413 CG ASP A 30 -17.913 2.079 4.135 1.00 0.00 C ATOM 414 OD1 ASP A 30 -18.721 1.777 5.040 1.00 0.00 O ATOM 415 OD2 ASP A 30 -18.113 2.905 3.218 1.00 0.00 O ATOM 0 H ASP A 30 -17.268 0.048 1.766 1.00 0.00 H new ATOM 0 HA ASP A 30 -15.755 -0.622 4.213 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -16.138 1.447 5.156 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -15.878 1.907 3.485 1.00 0.00 H new ATOM 420 N GLY A 31 -18.986 -0.217 3.538 1.00 0.00 N ATOM 421 CA GLY A 31 -20.324 -0.684 3.855 1.00 0.00 C ATOM 422 C GLY A 31 -21.374 0.054 3.022 1.00 0.00 C ATOM 423 O GLY A 31 -22.288 -0.564 2.479 1.00 0.00 O ATOM 0 H GLY A 31 -18.942 0.481 2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -20.393 -1.755 3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -20.524 -0.533 4.916 1.00 0.00 H new ATOM 427 N HIS A 32 -21.208 1.366 2.948 1.00 0.00 N ATOM 428 CA HIS A 32 -22.129 2.196 2.190 1.00 0.00 C ATOM 429 C HIS A 32 -21.370 2.925 1.080 1.00 0.00 C ATOM 430 O HIS A 32 -20.360 3.577 1.338 1.00 0.00 O ATOM 431 CB HIS A 32 -22.887 3.150 3.115 1.00 0.00 C ATOM 432 CG HIS A 32 -24.265 3.520 2.621 1.00 0.00 C ATOM 433 ND1 HIS A 32 -25.274 2.589 2.445 1.00 0.00 N ATOM 434 CD2 HIS A 32 -24.791 4.728 2.267 1.00 0.00 C ATOM 435 CE1 HIS A 32 -26.353 3.219 2.005 1.00 0.00 C ATOM 436 NE2 HIS A 32 -26.051 4.545 1.895 1.00 0.00 N ATOM 0 H HIS A 32 -20.449 1.875 3.401 1.00 0.00 H new ATOM 0 HA HIS A 32 -22.882 1.568 1.714 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -22.977 2.690 4.099 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -22.301 4.060 3.240 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -24.270 5.674 2.286 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -27.304 2.763 1.774 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -26.689 5.275 1.579 1.00 0.00 H new ATOM 444 N PRO A 33 -21.899 2.786 -0.165 1.00 0.00 N ATOM 445 CA PRO A 33 -21.283 3.423 -1.316 1.00 0.00 C ATOM 446 C PRO A 33 -21.565 4.927 -1.327 1.00 0.00 C ATOM 447 O PRO A 33 -22.712 5.346 -1.474 1.00 0.00 O ATOM 448 CB PRO A 33 -21.862 2.702 -2.522 1.00 0.00 C ATOM 449 CG PRO A 33 -23.121 2.008 -2.029 1.00 0.00 C ATOM 450 CD PRO A 33 -23.095 2.021 -0.509 1.00 0.00 C ATOM 0 HA PRO A 33 -20.196 3.346 -1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -22.092 3.404 -3.323 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -21.151 1.981 -2.924 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -24.009 2.519 -2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -23.164 0.984 -2.401 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -23.993 2.486 -0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -23.048 1.010 -0.105 1.00 0.00 H new ATOM 458 N ASP A 34 -20.499 5.698 -1.169 1.00 0.00 N ATOM 459 CA ASP A 34 -20.617 7.146 -1.158 1.00 0.00 C ATOM 460 C ASP A 34 -19.641 7.740 -2.175 1.00 0.00 C ATOM 461 O ASP A 34 -18.827 8.597 -1.832 1.00 0.00 O ATOM 462 CB ASP A 34 -20.272 7.716 0.219 1.00 0.00 C ATOM 463 CG ASP A 34 -19.451 6.788 1.116 1.00 0.00 C ATOM 464 OD1 ASP A 34 -18.727 5.944 0.547 1.00 0.00 O ATOM 465 OD2 ASP A 34 -19.567 6.945 2.351 1.00 0.00 O ATOM 0 H ASP A 34 -19.549 5.347 -1.048 1.00 0.00 H new ATOM 0 HA ASP A 34 -21.647 7.403 -1.406 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -19.720 8.646 0.083 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -21.199 7.968 0.734 1.00 0.00 H new ATOM 470 N CYS A 35 -19.754 7.263 -3.405 1.00 0.00 N ATOM 471 CA CYS A 35 -18.891 7.736 -4.474 1.00 0.00 C ATOM 472 C CYS A 35 -19.757 8.464 -5.504 1.00 0.00 C ATOM 473 O CYS A 35 -20.922 8.761 -5.242 1.00 0.00 O ATOM 474 CB CYS A 35 -18.092 6.594 -5.105 1.00 0.00 C ATOM 475 SG CYS A 35 -16.320 6.555 -4.652 1.00 0.00 S ATOM 0 H CYS A 35 -20.431 6.553 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 35 -18.152 8.427 -4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -18.548 5.647 -4.815 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -18.174 6.668 -6.189 1.00 0.00 H new ATOM 480 N ASP A 36 -19.155 8.730 -6.654 1.00 0.00 N ATOM 481 CA ASP A 36 -19.857 9.417 -7.725 1.00 0.00 C ATOM 482 C ASP A 36 -21.293 8.894 -7.805 1.00 0.00 C ATOM 483 O ASP A 36 -22.243 9.676 -7.808 1.00 0.00 O ATOM 484 CB ASP A 36 -19.185 9.164 -9.076 1.00 0.00 C ATOM 485 CG ASP A 36 -19.675 10.054 -10.219 1.00 0.00 C ATOM 486 OD1 ASP A 36 -19.372 11.256 -10.268 1.00 0.00 O ATOM 487 OD2 ASP A 36 -20.409 9.460 -11.098 1.00 0.00 O ATOM 0 H ASP A 36 -18.189 8.482 -6.868 1.00 0.00 H new ATOM 0 HA ASP A 36 -19.840 10.485 -7.509 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -18.110 9.304 -8.962 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -19.343 8.122 -9.354 1.00 0.00 H new ATOM 493 N ASP A 37 -21.406 7.576 -7.868 1.00 0.00 N ATOM 494 CA ASP A 37 -22.710 6.939 -7.949 1.00 0.00 C ATOM 495 C ASP A 37 -22.853 5.933 -6.805 1.00 0.00 C ATOM 496 O ASP A 37 -23.862 5.927 -6.102 1.00 0.00 O ATOM 497 CB ASP A 37 -22.872 6.181 -9.268 1.00 0.00 C ATOM 498 CG ASP A 37 -24.276 6.234 -9.875 1.00 0.00 C ATOM 499 OD1 ASP A 37 -24.537 7.002 -10.813 1.00 0.00 O ATOM 500 OD2 ASP A 37 -25.132 5.433 -9.338 1.00 0.00 O ATOM 0 H ASP A 37 -20.616 6.931 -7.865 1.00 0.00 H new ATOM 0 HA ASP A 37 -23.470 7.718 -7.885 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -22.164 6.585 -9.992 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -22.601 5.138 -9.106 1.00 0.00 H new ATOM 506 N GLY A 38 -21.827 5.108 -6.654 1.00 0.00 N ATOM 507 CA GLY A 38 -21.826 4.100 -5.607 1.00 0.00 C ATOM 508 C GLY A 38 -21.303 2.762 -6.135 1.00 0.00 C ATOM 509 O GLY A 38 -22.063 1.804 -6.269 1.00 0.00 O ATOM 0 H GLY A 38 -20.991 5.117 -7.239 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -21.206 4.435 -4.776 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -22.837 3.972 -5.219 1.00 0.00 H new ATOM 513 N ARG A 39 -20.010 2.740 -6.421 1.00 0.00 N ATOM 514 CA ARG A 39 -19.376 1.536 -6.931 1.00 0.00 C ATOM 515 C ARG A 39 -18.019 1.324 -6.256 1.00 0.00 C ATOM 516 O ARG A 39 -17.235 0.479 -6.685 1.00 0.00 O ATOM 517 CB ARG A 39 -19.178 1.617 -8.445 1.00 0.00 C ATOM 518 CG ARG A 39 -18.511 2.936 -8.841 1.00 0.00 C ATOM 519 CD ARG A 39 -18.341 3.031 -10.359 1.00 0.00 C ATOM 520 NE ARG A 39 -19.583 3.547 -10.976 1.00 0.00 N ATOM 521 CZ ARG A 39 -19.710 3.842 -12.287 1.00 0.00 C ATOM 522 NH1 ARG A 39 -18.670 3.674 -13.132 1.00 0.00 N ATOM 523 NH2 ARG A 39 -20.867 4.297 -12.731 1.00 0.00 N ATOM 0 H ARG A 39 -19.383 3.537 -6.309 1.00 0.00 H new ATOM 0 HA ARG A 39 -20.032 0.695 -6.707 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -18.565 0.780 -8.780 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -20.142 1.528 -8.947 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -19.113 3.773 -8.486 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -17.538 3.015 -8.357 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -17.505 3.689 -10.599 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -18.102 2.050 -10.769 1.00 0.00 H new ATOM 0 HE ARG A 39 -20.394 3.689 -10.373 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -17.779 3.322 -12.781 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -18.775 3.900 -14.121 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -21.648 4.421 -12.086 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -20.980 4.525 -13.719 1.00 0.00 H new ATOM 536 N ASP A 40 -17.784 2.105 -5.212 1.00 0.00 N ATOM 537 CA ASP A 40 -16.536 2.013 -4.475 1.00 0.00 C ATOM 538 C ASP A 40 -16.561 0.764 -3.592 1.00 0.00 C ATOM 539 O ASP A 40 -15.584 0.463 -2.908 1.00 0.00 O ATOM 540 CB ASP A 40 -16.341 3.230 -3.567 1.00 0.00 C ATOM 541 CG ASP A 40 -17.595 3.683 -2.817 1.00 0.00 C ATOM 542 OD1 ASP A 40 -18.619 3.899 -3.500 1.00 0.00 O ATOM 543 OD2 ASP A 40 -17.501 3.804 -1.576 1.00 0.00 O ATOM 0 H ASP A 40 -18.437 2.804 -4.859 1.00 0.00 H new ATOM 0 HA ASP A 40 -15.721 1.967 -5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -15.563 3.001 -2.839 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -15.977 4.061 -4.171 1.00 0.00 H new ATOM 548 N GLU A 41 -17.689 0.070 -3.635 1.00 0.00 N ATOM 549 CA GLU A 41 -17.854 -1.140 -2.848 1.00 0.00 C ATOM 550 C GLU A 41 -18.891 -2.058 -3.497 1.00 0.00 C ATOM 551 O GLU A 41 -19.529 -2.859 -2.815 1.00 0.00 O ATOM 552 CB GLU A 41 -18.243 -0.806 -1.406 1.00 0.00 C ATOM 553 CG GLU A 41 -19.683 -0.297 -1.330 1.00 0.00 C ATOM 554 CD GLU A 41 -19.897 0.558 -0.080 1.00 0.00 C ATOM 555 OE1 GLU A 41 -18.948 1.288 0.278 1.00 0.00 O ATOM 556 OE2 GLU A 41 -21.006 0.463 0.490 1.00 0.00 O ATOM 0 H GLU A 41 -18.498 0.323 -4.203 1.00 0.00 H new ATOM 0 HA GLU A 41 -16.900 -1.666 -2.820 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -18.134 -1.693 -0.782 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -17.565 -0.051 -1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -19.913 0.289 -2.220 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -20.371 -1.142 -1.319 1.00 0.00 H new ATOM 563 N TRP A 42 -19.028 -1.911 -4.806 1.00 0.00 N ATOM 564 CA TRP A 42 -19.977 -2.717 -5.555 1.00 0.00 C ATOM 565 C TRP A 42 -19.748 -4.184 -5.184 1.00 0.00 C ATOM 566 O TRP A 42 -20.472 -4.739 -4.359 1.00 0.00 O ATOM 567 CB TRP A 42 -19.854 -2.455 -7.057 1.00 0.00 C ATOM 568 CG TRP A 42 -21.172 -2.067 -7.731 1.00 0.00 C ATOM 569 CD1 TRP A 42 -22.225 -1.445 -7.186 1.00 0.00 C ATOM 570 CD2 TRP A 42 -21.535 -2.302 -9.108 1.00 0.00 C ATOM 571 NE1 TRP A 42 -23.237 -1.262 -8.106 1.00 0.00 N ATOM 572 CE2 TRP A 42 -22.804 -1.800 -9.312 1.00 0.00 C ATOM 573 CE3 TRP A 42 -20.815 -2.919 -10.147 1.00 0.00 C ATOM 574 CZ2 TRP A 42 -23.464 -1.863 -10.545 1.00 0.00 C ATOM 575 CZ3 TRP A 42 -21.489 -2.973 -11.373 1.00 0.00 C ATOM 576 CH2 TRP A 42 -22.766 -2.473 -11.594 1.00 0.00 C ATOM 0 H TRP A 42 -18.497 -1.245 -5.368 1.00 0.00 H new ATOM 0 HA TRP A 42 -21.001 -2.447 -5.295 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -19.127 -1.659 -7.218 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -19.460 -3.349 -7.540 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -22.276 -1.126 -6.155 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -24.137 -0.814 -7.933 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -19.821 -3.319 -10.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -24.458 -1.463 -10.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -20.980 -3.436 -12.206 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -23.219 -2.555 -12.571 1.00 0.00 H new ATOM 587 N GLY A 43 -18.738 -4.769 -5.810 1.00 0.00 N ATOM 588 CA GLY A 43 -18.404 -6.160 -5.556 1.00 0.00 C ATOM 589 C GLY A 43 -17.616 -6.306 -4.252 1.00 0.00 C ATOM 590 O GLY A 43 -16.599 -6.997 -4.212 1.00 0.00 O ATOM 0 H GLY A 43 -18.139 -4.305 -6.493 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -19.317 -6.753 -5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -17.817 -6.554 -6.386 1.00 0.00 H new ATOM 594 N CYS A 44 -18.115 -5.643 -3.219 1.00 0.00 N ATOM 595 CA CYS A 44 -17.470 -5.690 -1.918 1.00 0.00 C ATOM 596 C CYS A 44 -18.488 -6.199 -0.895 1.00 0.00 C ATOM 597 O CYS A 44 -18.157 -7.019 -0.040 1.00 0.00 O ATOM 598 CB CYS A 44 -16.896 -4.328 -1.522 1.00 0.00 C ATOM 599 SG CYS A 44 -16.206 -4.249 0.171 1.00 0.00 S ATOM 0 H CYS A 44 -18.958 -5.070 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 44 -16.621 -6.372 -1.955 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -16.113 -4.059 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -17.681 -3.578 -1.615 1.00 0.00 H new