USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -3.25! C(o=-8.4!,f=-7.1!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.92! C(o=-8.4!,f=-11!) USER MOD Set 1.3: A 57 TYR OH : rot -73:sc= -0.204 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 10 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.011) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc=-0.00208 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.783 X(o=-0.78,f=-0.82!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.180 -6.121 8.767 1.00 0.00 N ATOM 88 CA LEU A 6 3.061 -6.587 7.889 1.00 0.00 C ATOM 89 C LEU A 6 2.508 -5.407 7.083 1.00 0.00 C ATOM 90 O LEU A 6 1.946 -4.488 7.638 1.00 0.00 O ATOM 91 CB LEU A 6 1.937 -7.137 8.784 1.00 0.00 C ATOM 92 CG LEU A 6 2.046 -8.663 8.960 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.495 -9.075 9.269 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.136 -9.095 10.113 1.00 0.00 C ATOM 0 HA LEU A 6 3.426 -7.355 7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.979 -6.654 9.760 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.970 -6.889 8.347 1.00 0.00 H new ATOM 0 HG LEU A 6 1.740 -9.149 8.034 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.548 -10.157 9.389 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.143 -8.769 8.448 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.822 -8.591 10.189 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.205 -10.175 10.246 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.448 -8.595 11.030 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.105 -8.823 9.885 1.00 0.00 H new ATOM 106 N CYS A 7 2.628 -5.444 5.780 1.00 0.00 N ATOM 107 CA CYS A 7 2.084 -4.335 4.939 1.00 0.00 C ATOM 108 C CYS A 7 1.242 -4.911 3.801 1.00 0.00 C ATOM 109 O CYS A 7 1.695 -5.723 3.018 1.00 0.00 O ATOM 110 CB CYS A 7 3.249 -3.531 4.369 1.00 0.00 C ATOM 111 SG CYS A 7 4.271 -2.929 5.737 1.00 0.00 S ATOM 0 H CYS A 7 3.081 -6.197 5.261 1.00 0.00 H new ATOM 0 HA CYS A 7 1.453 -3.687 5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.844 -4.152 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.876 -2.693 3.780 1.00 0.00 H new ATOM 116 N GLY A 8 0.015 -4.478 3.707 1.00 0.00 N ATOM 117 CA GLY A 8 -0.886 -4.967 2.626 1.00 0.00 C ATOM 118 C GLY A 8 -1.149 -6.467 2.775 1.00 0.00 C ATOM 119 O GLY A 8 -1.378 -6.966 3.859 1.00 0.00 O ATOM 0 H GLY A 8 -0.406 -3.798 4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.830 -4.423 2.659 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.436 -4.767 1.653 1.00 0.00 H new ATOM 123 N SER A 9 -1.136 -7.180 1.679 1.00 0.00 N ATOM 124 CA SER A 9 -1.402 -8.648 1.716 1.00 0.00 C ATOM 125 C SER A 9 -0.695 -9.298 2.909 1.00 0.00 C ATOM 126 O SER A 9 -1.202 -10.226 3.507 1.00 0.00 O ATOM 127 CB SER A 9 -0.899 -9.283 0.419 1.00 0.00 C ATOM 128 OG SER A 9 -1.234 -8.439 -0.675 1.00 0.00 O ATOM 0 H SER A 9 -0.950 -6.803 0.750 1.00 0.00 H new ATOM 0 HA SER A 9 -2.475 -8.808 1.820 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.180 -9.427 0.465 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.347 -10.268 0.285 1.00 0.00 H new ATOM 0 HG SER A 9 -0.912 -8.841 -1.509 1.00 0.00 H new ATOM 134 N HIS A 10 0.467 -8.828 3.265 1.00 0.00 N ATOM 135 CA HIS A 10 1.180 -9.438 4.419 1.00 0.00 C ATOM 136 C HIS A 10 0.301 -9.317 5.664 1.00 0.00 C ATOM 137 O HIS A 10 0.273 -10.192 6.506 1.00 0.00 O ATOM 138 CB HIS A 10 2.508 -8.707 4.641 1.00 0.00 C ATOM 139 CG HIS A 10 3.452 -9.576 5.433 1.00 0.00 C ATOM 140 ND1 HIS A 10 4.796 -9.257 5.587 1.00 0.00 N ATOM 141 CD2 HIS A 10 3.266 -10.754 6.116 1.00 0.00 C ATOM 142 CE1 HIS A 10 5.361 -10.223 6.334 1.00 0.00 C ATOM 143 NE2 HIS A 10 4.471 -11.154 6.681 1.00 0.00 N ATOM 0 H HIS A 10 0.951 -8.054 2.810 1.00 0.00 H new ATOM 0 HA HIS A 10 1.384 -10.490 4.219 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.956 -8.451 3.681 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.332 -7.771 5.171 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.330 -11.286 6.200 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.403 -10.242 6.617 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.640 -11.987 7.245 1.00 0.00 H new ATOM 151 N LEU A 11 -0.423 -8.238 5.783 1.00 0.00 N ATOM 152 CA LEU A 11 -1.302 -8.064 6.969 1.00 0.00 C ATOM 153 C LEU A 11 -2.459 -9.050 6.865 1.00 0.00 C ATOM 154 O LEU A 11 -2.710 -9.827 7.765 1.00 0.00 O ATOM 155 CB LEU A 11 -1.816 -6.611 7.003 1.00 0.00 C ATOM 156 CG LEU A 11 -2.668 -6.314 8.258 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.067 -6.951 9.529 1.00 0.00 C ATOM 158 CD2 LEU A 11 -2.788 -4.786 8.464 1.00 0.00 C ATOM 0 H LEU A 11 -0.443 -7.472 5.110 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.754 -8.259 7.891 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.967 -5.928 6.974 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.411 -6.418 6.110 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.653 -6.751 8.093 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.698 -6.717 10.387 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.012 -8.032 9.403 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.066 -6.554 9.696 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.390 -4.584 9.350 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.794 -4.357 8.595 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.265 -4.338 7.592 1.00 0.00 H new ATOM 170 N VAL A 12 -3.146 -9.048 5.764 1.00 0.00 N ATOM 171 CA VAL A 12 -4.265 -10.010 5.591 1.00 0.00 C ATOM 172 C VAL A 12 -3.708 -11.420 5.745 1.00 0.00 C ATOM 173 O VAL A 12 -4.117 -12.171 6.608 1.00 0.00 O ATOM 174 CB VAL A 12 -4.860 -9.835 4.185 1.00 0.00 C ATOM 175 CG1 VAL A 12 -5.897 -10.952 3.844 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.522 -8.456 4.116 1.00 0.00 C ATOM 0 H VAL A 12 -2.983 -8.423 4.975 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.044 -9.835 6.333 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.060 -9.916 3.450 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.292 -10.788 2.841 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.410 -11.926 3.888 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.714 -10.922 4.565 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.952 -8.308 3.126 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.309 -8.392 4.867 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.776 -7.684 4.306 1.00 0.00 H new ATOM 186 N GLU A 13 -2.785 -11.782 4.901 1.00 0.00 N ATOM 187 CA GLU A 13 -2.195 -13.147 4.972 1.00 0.00 C ATOM 188 C GLU A 13 -1.895 -13.511 6.421 1.00 0.00 C ATOM 189 O GLU A 13 -1.936 -14.660 6.792 1.00 0.00 O ATOM 190 CB GLU A 13 -0.900 -13.185 4.162 1.00 0.00 C ATOM 191 CG GLU A 13 -1.229 -13.023 2.679 1.00 0.00 C ATOM 192 CD GLU A 13 0.043 -12.667 1.907 1.00 0.00 C ATOM 193 OE1 GLU A 13 -0.079 -12.158 0.806 1.00 0.00 O ATOM 194 OE2 GLU A 13 1.118 -12.911 2.431 1.00 0.00 O ATOM 0 H GLU A 13 -2.411 -11.188 4.161 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.907 -13.864 4.562 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.230 -12.389 4.487 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.379 -14.128 4.330 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.657 -13.946 2.288 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.978 -12.242 2.545 1.00 0.00 H new ATOM 201 N ALA A 14 -1.593 -12.544 7.244 1.00 0.00 N ATOM 202 CA ALA A 14 -1.292 -12.852 8.669 1.00 0.00 C ATOM 203 C ALA A 14 -2.597 -12.928 9.468 1.00 0.00 C ATOM 204 O ALA A 14 -2.928 -13.952 10.031 1.00 0.00 O ATOM 205 CB ALA A 14 -0.401 -11.744 9.227 1.00 0.00 C ATOM 0 H ALA A 14 -1.542 -11.557 6.991 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.780 -13.811 8.746 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.170 -11.954 10.271 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.525 -11.698 8.653 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.920 -10.788 9.155 1.00 0.00 H new ATOM 211 N LEU A 15 -3.340 -11.854 9.522 1.00 0.00 N ATOM 212 CA LEU A 15 -4.624 -11.867 10.288 1.00 0.00 C ATOM 213 C LEU A 15 -5.412 -13.132 9.948 1.00 0.00 C ATOM 214 O LEU A 15 -6.066 -13.717 10.789 1.00 0.00 O ATOM 215 CB LEU A 15 -5.462 -10.644 9.902 1.00 0.00 C ATOM 216 CG LEU A 15 -4.896 -9.375 10.577 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.232 -8.131 9.743 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.513 -9.213 11.972 1.00 0.00 C ATOM 0 H LEU A 15 -3.115 -10.968 9.069 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.404 -11.845 11.355 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.461 -10.520 8.819 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.498 -10.794 10.204 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.814 -9.479 10.655 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.827 -7.245 10.232 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.794 -8.230 8.750 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.314 -8.033 9.655 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.112 -8.317 12.446 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.596 -9.122 11.883 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.271 -10.084 12.580 1.00 0.00 H new ATOM 230 N TYR A 16 -5.357 -13.550 8.718 1.00 0.00 N ATOM 231 CA TYR A 16 -6.101 -14.767 8.310 1.00 0.00 C ATOM 232 C TYR A 16 -5.746 -15.913 9.273 1.00 0.00 C ATOM 233 O TYR A 16 -6.596 -16.683 9.676 1.00 0.00 O ATOM 234 CB TYR A 16 -5.709 -15.099 6.856 1.00 0.00 C ATOM 235 CG TYR A 16 -5.819 -16.587 6.584 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.735 -17.279 6.028 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.999 -17.271 6.898 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.831 -18.652 5.786 1.00 0.00 C ATOM 239 CE2 TYR A 16 -7.096 -18.647 6.653 1.00 0.00 C ATOM 240 CZ TYR A 16 -6.012 -19.338 6.098 1.00 0.00 C ATOM 241 OH TYR A 16 -6.107 -20.694 5.859 1.00 0.00 O ATOM 0 H TYR A 16 -4.825 -13.098 7.974 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.179 -14.614 8.356 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.355 -14.552 6.169 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.688 -14.767 6.667 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.824 -16.751 5.786 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.834 -16.739 7.329 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.994 -19.184 5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.007 -19.175 6.892 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.992 -21.013 6.134 1.00 0.00 H new ATOM 251 N LEU A 17 -4.501 -16.022 9.649 1.00 0.00 N ATOM 252 CA LEU A 17 -4.095 -17.106 10.589 1.00 0.00 C ATOM 253 C LEU A 17 -4.493 -16.702 12.005 1.00 0.00 C ATOM 254 O LEU A 17 -5.125 -17.448 12.727 1.00 0.00 O ATOM 255 CB LEU A 17 -2.572 -17.299 10.540 1.00 0.00 C ATOM 256 CG LEU A 17 -2.147 -17.959 9.213 1.00 0.00 C ATOM 257 CD1 LEU A 17 -2.015 -16.898 8.121 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.789 -18.644 9.394 1.00 0.00 C ATOM 0 H LEU A 17 -3.746 -15.407 9.346 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.587 -18.036 10.303 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.075 -16.335 10.648 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.252 -17.918 11.378 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.903 -18.691 8.927 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.714 -17.373 7.187 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.973 -16.398 7.982 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.263 -16.166 8.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.489 -19.111 8.456 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.044 -17.904 9.686 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.866 -19.406 10.170 1.00 0.00 H new ATOM 270 N VAL A 18 -4.124 -15.519 12.402 1.00 0.00 N ATOM 271 CA VAL A 18 -4.470 -15.039 13.769 1.00 0.00 C ATOM 272 C VAL A 18 -5.966 -15.251 14.018 1.00 0.00 C ATOM 273 O VAL A 18 -6.368 -15.869 14.984 1.00 0.00 O ATOM 274 CB VAL A 18 -4.155 -13.543 13.863 1.00 0.00 C ATOM 275 CG1 VAL A 18 -4.285 -13.071 15.305 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.729 -13.278 13.372 1.00 0.00 C ATOM 0 H VAL A 18 -3.593 -14.858 11.835 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.893 -15.591 14.511 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.863 -12.997 13.239 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.059 -12.006 15.361 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.303 -13.245 15.654 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.586 -13.624 15.933 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.512 -12.212 13.442 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.023 -13.833 13.989 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.636 -13.600 12.335 1.00 0.00 H new ATOM 286 N CYS A 19 -6.788 -14.726 13.154 1.00 0.00 N ATOM 287 CA CYS A 19 -8.262 -14.865 13.319 1.00 0.00 C ATOM 288 C CYS A 19 -8.721 -16.260 12.899 1.00 0.00 C ATOM 289 O CYS A 19 -9.771 -16.721 13.298 1.00 0.00 O ATOM 290 CB CYS A 19 -8.938 -13.823 12.432 1.00 0.00 C ATOM 291 SG CYS A 19 -8.007 -12.290 12.569 1.00 0.00 S ATOM 0 H CYS A 19 -6.498 -14.200 12.330 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.528 -14.716 14.365 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.963 -14.162 11.397 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.972 -13.670 12.743 1.00 0.00 H new ATOM 296 N GLY A 20 -7.958 -16.933 12.086 1.00 0.00 N ATOM 297 CA GLY A 20 -8.381 -18.287 11.640 1.00 0.00 C ATOM 298 C GLY A 20 -9.803 -18.197 11.082 1.00 0.00 C ATOM 299 O GLY A 20 -10.038 -17.586 10.058 1.00 0.00 O ATOM 0 H GLY A 20 -7.066 -16.607 11.713 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.699 -18.664 10.878 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.346 -18.988 12.474 1.00 0.00 H new ATOM 303 N GLU A 21 -10.754 -18.794 11.747 1.00 0.00 N ATOM 304 CA GLU A 21 -12.162 -18.735 11.255 1.00 0.00 C ATOM 305 C GLU A 21 -12.837 -17.455 11.754 1.00 0.00 C ATOM 306 O GLU A 21 -13.776 -16.968 11.157 1.00 0.00 O ATOM 307 CB GLU A 21 -12.937 -19.952 11.768 1.00 0.00 C ATOM 308 CG GLU A 21 -12.115 -21.225 11.539 1.00 0.00 C ATOM 309 CD GLU A 21 -11.001 -21.314 12.585 1.00 0.00 C ATOM 310 OE1 GLU A 21 -9.864 -21.046 12.235 1.00 0.00 O ATOM 311 OE2 GLU A 21 -11.305 -21.650 13.718 1.00 0.00 O ATOM 0 H GLU A 21 -10.618 -19.320 12.610 1.00 0.00 H new ATOM 0 HA GLU A 21 -12.158 -18.737 10.165 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.155 -19.835 12.830 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.894 -20.029 11.253 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.759 -22.102 11.604 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -11.686 -21.218 10.537 1.00 0.00 H new ATOM 318 N ARG A 22 -12.376 -16.908 12.843 1.00 0.00 N ATOM 319 CA ARG A 22 -13.005 -15.665 13.370 1.00 0.00 C ATOM 320 C ARG A 22 -13.023 -14.598 12.274 1.00 0.00 C ATOM 321 O ARG A 22 -13.971 -13.851 12.138 1.00 0.00 O ATOM 322 CB ARG A 22 -12.197 -15.151 14.564 1.00 0.00 C ATOM 323 CG ARG A 22 -12.267 -16.164 15.716 1.00 0.00 C ATOM 324 CD ARG A 22 -13.662 -16.152 16.363 1.00 0.00 C ATOM 325 NE ARG A 22 -13.562 -16.665 17.758 1.00 0.00 N ATOM 326 CZ ARG A 22 -14.544 -16.471 18.596 1.00 0.00 C ATOM 327 NH1 ARG A 22 -14.459 -16.924 19.817 1.00 0.00 N ATOM 328 NH2 ARG A 22 -15.610 -15.824 18.212 1.00 0.00 N ATOM 0 H ARG A 22 -11.593 -17.266 13.390 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.026 -15.881 13.686 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.159 -14.992 14.271 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.588 -14.187 14.891 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.042 -17.163 15.343 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.511 -15.925 16.464 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.067 -15.140 16.364 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.349 -16.770 15.785 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.727 -17.168 18.058 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.625 -17.430 20.116 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.226 -16.772 20.472 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.676 -15.470 17.258 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.378 -15.672 18.866 1.00 0.00 H new ATOM 342 N GLY A 23 -11.985 -14.523 11.487 1.00 0.00 N ATOM 343 CA GLY A 23 -11.953 -13.505 10.398 1.00 0.00 C ATOM 344 C GLY A 23 -11.707 -12.113 10.992 1.00 0.00 C ATOM 345 O GLY A 23 -11.887 -11.890 12.170 1.00 0.00 O ATOM 0 H GLY A 23 -11.160 -15.120 11.550 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.167 -13.749 9.683 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.896 -13.515 9.851 1.00 0.00 H new ATOM 349 N PHE A 24 -11.309 -11.174 10.172 1.00 0.00 N ATOM 350 CA PHE A 24 -11.056 -9.776 10.651 1.00 0.00 C ATOM 351 C PHE A 24 -11.618 -8.813 9.609 1.00 0.00 C ATOM 352 O PHE A 24 -12.051 -9.228 8.551 1.00 0.00 O ATOM 353 CB PHE A 24 -9.558 -9.530 10.793 1.00 0.00 C ATOM 354 CG PHE A 24 -8.881 -9.838 9.484 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.748 -11.167 9.063 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.391 -8.795 8.690 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.126 -11.454 7.845 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.766 -9.083 7.471 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.636 -10.412 7.052 1.00 0.00 C ATOM 0 H PHE A 24 -11.145 -11.317 9.175 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.531 -9.627 11.621 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.373 -8.494 11.078 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.148 -10.156 11.585 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -9.126 -11.969 9.679 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.495 -7.771 9.017 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.024 -12.478 7.517 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.385 -8.282 6.855 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.155 -10.634 6.111 1.00 0.00 H new ATOM 369 N PHE A 25 -11.623 -7.535 9.890 1.00 0.00 N ATOM 370 CA PHE A 25 -12.164 -6.545 8.915 1.00 0.00 C ATOM 371 C PHE A 25 -11.019 -5.675 8.373 1.00 0.00 C ATOM 372 O PHE A 25 -10.330 -5.009 9.121 1.00 0.00 O ATOM 373 CB PHE A 25 -13.194 -5.674 9.646 1.00 0.00 C ATOM 374 CG PHE A 25 -12.484 -4.661 10.515 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.362 -3.345 10.075 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.934 -5.043 11.742 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.690 -2.400 10.858 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.263 -4.101 12.528 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.139 -2.779 12.086 1.00 0.00 C ATOM 0 H PHE A 25 -11.273 -7.134 10.760 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.636 -7.053 8.074 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.831 -5.164 8.923 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.844 -6.300 10.258 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.788 -3.053 9.126 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -12.027 -6.064 12.082 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.597 -1.380 10.515 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.840 -4.394 13.477 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.619 -2.053 12.692 1.00 0.00 H new ATOM 389 N TYR A 26 -10.815 -5.665 7.078 1.00 0.00 N ATOM 390 CA TYR A 26 -9.723 -4.822 6.494 1.00 0.00 C ATOM 391 C TYR A 26 -10.341 -3.557 5.902 1.00 0.00 C ATOM 392 O TYR A 26 -10.985 -3.614 4.876 1.00 0.00 O ATOM 393 CB TYR A 26 -8.998 -5.595 5.380 1.00 0.00 C ATOM 394 CG TYR A 26 -7.612 -5.018 5.185 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.592 -5.389 6.059 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.344 -4.126 4.137 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.303 -4.879 5.897 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.049 -3.609 3.974 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.030 -3.988 4.855 1.00 0.00 C ATOM 400 OH TYR A 26 -3.755 -3.483 4.694 1.00 0.00 O ATOM 0 H TYR A 26 -11.356 -6.203 6.401 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.007 -4.566 7.275 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.930 -6.651 5.640 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.564 -5.531 4.451 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.800 -6.075 6.867 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.132 -3.837 3.457 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.517 -5.173 6.577 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.839 -2.920 3.170 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.737 -2.879 3.922 1.00 0.00 H new ATOM 583 N ARG A 38 -5.068 3.228 10.175 1.00 0.00 N ATOM 584 CA ARG A 38 -3.717 3.568 10.701 1.00 0.00 C ATOM 585 C ARG A 38 -3.505 2.836 12.022 1.00 0.00 C ATOM 586 O ARG A 38 -2.397 2.678 12.492 1.00 0.00 O ATOM 587 CB ARG A 38 -3.612 5.077 10.928 1.00 0.00 C ATOM 588 CG ARG A 38 -4.730 5.529 11.868 1.00 0.00 C ATOM 589 CD ARG A 38 -4.689 7.052 12.025 1.00 0.00 C ATOM 590 NE ARG A 38 -3.272 7.504 12.122 1.00 0.00 N ATOM 591 CZ ARG A 38 -2.976 8.766 11.970 1.00 0.00 C ATOM 592 NH1 ARG A 38 -1.731 9.154 12.037 1.00 0.00 N ATOM 593 NH2 ARG A 38 -3.922 9.640 11.758 1.00 0.00 N ATOM 0 HA ARG A 38 -2.956 3.265 9.982 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.640 5.325 11.355 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -3.686 5.605 9.977 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -5.698 5.221 11.472 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -4.616 5.050 12.841 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -5.177 7.529 11.175 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.239 7.351 12.917 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.533 6.826 12.307 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.993 8.471 12.208 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.497 10.140 11.919 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.895 9.337 11.711 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.688 10.626 11.640 1.00 0.00 H new ATOM 607 N GLY A 39 -4.561 2.369 12.620 1.00 0.00 N ATOM 608 CA GLY A 39 -4.417 1.628 13.901 1.00 0.00 C ATOM 609 C GLY A 39 -4.051 0.179 13.584 1.00 0.00 C ATOM 610 O GLY A 39 -3.370 -0.480 14.343 1.00 0.00 O ATOM 0 H GLY A 39 -5.517 2.468 12.278 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.646 2.087 14.519 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.347 1.668 14.469 1.00 0.00 H new ATOM 614 N ILE A 40 -4.515 -0.321 12.463 1.00 0.00 N ATOM 615 CA ILE A 40 -4.219 -1.736 12.071 1.00 0.00 C ATOM 616 C ILE A 40 -3.086 -1.771 11.015 1.00 0.00 C ATOM 617 O ILE A 40 -2.118 -2.490 11.167 1.00 0.00 O ATOM 618 CB ILE A 40 -5.537 -2.368 11.537 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.639 -3.902 11.827 1.00 0.00 C ATOM 620 CG2 ILE A 40 -5.712 -2.109 10.034 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.267 -4.616 11.864 1.00 0.00 C ATOM 0 H ILE A 40 -5.091 0.195 11.798 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.868 -2.314 12.926 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.344 -1.878 12.081 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.143 -4.050 12.782 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.261 -4.368 11.063 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.642 -2.563 9.692 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -5.744 -1.035 9.851 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.874 -2.545 9.490 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.414 -5.676 12.070 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.770 -4.499 10.901 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.649 -4.177 12.647 1.00 0.00 H new ATOM 633 N VAL A 41 -3.204 -1.030 9.936 1.00 0.00 N ATOM 634 CA VAL A 41 -2.136 -1.082 8.883 1.00 0.00 C ATOM 635 C VAL A 41 -0.829 -0.453 9.378 1.00 0.00 C ATOM 636 O VAL A 41 0.176 -1.119 9.489 1.00 0.00 O ATOM 637 CB VAL A 41 -2.595 -0.331 7.620 1.00 0.00 C ATOM 638 CG1 VAL A 41 -1.740 -0.772 6.426 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.065 -0.643 7.327 1.00 0.00 C ATOM 0 H VAL A 41 -3.982 -0.400 9.740 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.959 -2.133 8.653 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.481 0.741 7.784 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.064 -0.241 5.531 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.693 -0.544 6.624 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.855 -1.845 6.273 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.379 -0.107 6.432 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.185 -1.715 7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -4.679 -0.330 8.172 1.00 0.00 H new ATOM 649 N GLU A 42 -0.821 0.822 9.650 1.00 0.00 N ATOM 650 CA GLU A 42 0.445 1.472 10.102 1.00 0.00 C ATOM 651 C GLU A 42 0.971 0.798 11.372 1.00 0.00 C ATOM 652 O GLU A 42 2.129 0.449 11.462 1.00 0.00 O ATOM 653 CB GLU A 42 0.196 2.957 10.371 1.00 0.00 C ATOM 654 CG GLU A 42 -0.114 3.669 9.053 1.00 0.00 C ATOM 655 CD GLU A 42 -0.303 5.164 9.312 1.00 0.00 C ATOM 656 OE1 GLU A 42 -0.510 5.890 8.354 1.00 0.00 O ATOM 657 OE2 GLU A 42 -0.237 5.559 10.465 1.00 0.00 O ATOM 0 H GLU A 42 -1.629 1.440 9.580 1.00 0.00 H new ATOM 0 HA GLU A 42 1.192 1.365 9.315 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.635 3.077 11.066 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.072 3.404 10.841 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.698 3.512 8.343 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.015 3.250 8.604 1.00 0.00 H new ATOM 664 N GLN A 43 0.140 0.614 12.358 1.00 0.00 N ATOM 665 CA GLN A 43 0.612 -0.033 13.618 1.00 0.00 C ATOM 666 C GLN A 43 1.431 -1.287 13.286 1.00 0.00 C ATOM 667 O GLN A 43 2.518 -1.483 13.792 1.00 0.00 O ATOM 668 CB GLN A 43 -0.600 -0.422 14.467 1.00 0.00 C ATOM 669 CG GLN A 43 -0.136 -0.964 15.825 1.00 0.00 C ATOM 670 CD GLN A 43 -1.294 -0.902 16.825 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.268 -0.120 17.755 1.00 0.00 O ATOM 672 NE2 GLN A 43 -2.315 -1.699 16.672 1.00 0.00 N ATOM 0 H GLN A 43 -0.844 0.882 12.349 1.00 0.00 H new ATOM 0 HA GLN A 43 1.240 0.665 14.171 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.245 0.444 14.613 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.191 -1.176 13.948 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.211 -1.992 15.718 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.707 -0.379 16.193 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.337 -2.355 15.892 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.091 -1.666 17.333 1.00 0.00 H new ATOM 681 N CYS A 44 0.911 -2.140 12.447 1.00 0.00 N ATOM 682 CA CYS A 44 1.639 -3.387 12.083 1.00 0.00 C ATOM 683 C CYS A 44 2.641 -3.107 10.952 1.00 0.00 C ATOM 684 O CYS A 44 3.807 -3.430 11.044 1.00 0.00 O ATOM 685 CB CYS A 44 0.603 -4.423 11.646 1.00 0.00 C ATOM 686 SG CYS A 44 -0.402 -4.888 13.076 1.00 0.00 S ATOM 0 H CYS A 44 0.004 -2.025 11.994 1.00 0.00 H new ATOM 0 HA CYS A 44 2.204 -3.762 12.936 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.029 -4.014 10.858 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.099 -5.301 11.233 1.00 0.00 H new ATOM 691 N CYS A 45 2.199 -2.509 9.889 1.00 0.00 N ATOM 692 CA CYS A 45 3.125 -2.200 8.758 1.00 0.00 C ATOM 693 C CYS A 45 4.227 -1.254 9.235 1.00 0.00 C ATOM 694 O CYS A 45 5.395 -1.474 8.984 1.00 0.00 O ATOM 695 CB CYS A 45 2.334 -1.535 7.628 1.00 0.00 C ATOM 696 SG CYS A 45 3.438 -1.158 6.239 1.00 0.00 S ATOM 0 H CYS A 45 1.232 -2.217 9.748 1.00 0.00 H new ATOM 0 HA CYS A 45 3.578 -3.123 8.397 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.532 -2.194 7.297 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.866 -0.620 7.990 1.00 0.00 H new ATOM 701 N ARG A 46 3.874 -0.200 9.913 1.00 0.00 N ATOM 702 CA ARG A 46 4.915 0.749 10.390 1.00 0.00 C ATOM 703 C ARG A 46 5.800 0.062 11.438 1.00 0.00 C ATOM 704 O ARG A 46 6.999 0.259 11.466 1.00 0.00 O ATOM 705 CB ARG A 46 4.229 1.984 11.002 1.00 0.00 C ATOM 706 CG ARG A 46 5.158 3.209 10.931 1.00 0.00 C ATOM 707 CD ARG A 46 6.357 3.053 11.894 1.00 0.00 C ATOM 708 NE ARG A 46 6.623 4.354 12.588 1.00 0.00 N ATOM 709 CZ ARG A 46 6.671 5.482 11.926 1.00 0.00 C ATOM 710 NH1 ARG A 46 6.815 6.604 12.576 1.00 0.00 N ATOM 711 NH2 ARG A 46 6.617 5.492 10.623 1.00 0.00 N ATOM 0 H ARG A 46 2.914 0.045 10.157 1.00 0.00 H new ATOM 0 HA ARG A 46 5.541 1.061 9.554 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.301 2.193 10.469 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.963 1.782 12.039 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.521 3.336 9.911 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.598 4.109 11.185 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.147 2.275 12.628 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.241 2.738 11.340 1.00 0.00 H new ATOM 0 HE ARG A 46 6.770 4.361 13.597 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.889 6.598 13.593 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.853 7.487 12.067 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.536 4.615 10.109 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.655 6.377 10.118 1.00 0.00 H new ATOM 725 N SER A 47 5.223 -0.741 12.303 1.00 0.00 N ATOM 726 CA SER A 47 6.043 -1.438 13.351 1.00 0.00 C ATOM 727 C SER A 47 5.566 -2.882 13.503 1.00 0.00 C ATOM 728 O SER A 47 4.423 -3.194 13.255 1.00 0.00 O ATOM 729 CB SER A 47 5.888 -0.709 14.686 1.00 0.00 C ATOM 730 OG SER A 47 6.381 0.618 14.555 1.00 0.00 O ATOM 0 H SER A 47 4.224 -0.944 12.330 1.00 0.00 H new ATOM 0 HA SER A 47 7.091 -1.434 13.051 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.840 -0.692 14.985 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.434 -1.237 15.468 1.00 0.00 H new ATOM 0 HG SER A 47 6.282 1.089 15.408 1.00 0.00 H new ATOM 736 N ILE A 48 6.429 -3.767 13.918 1.00 0.00 N ATOM 737 CA ILE A 48 6.006 -5.186 14.080 1.00 0.00 C ATOM 738 C ILE A 48 5.022 -5.292 15.244 1.00 0.00 C ATOM 739 O ILE A 48 5.408 -5.332 16.396 1.00 0.00 O ATOM 740 CB ILE A 48 7.228 -6.060 14.372 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.327 -5.766 13.349 1.00 0.00 C ATOM 742 CG2 ILE A 48 6.834 -7.535 14.281 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.521 -6.687 13.606 1.00 0.00 C ATOM 0 H ILE A 48 7.403 -3.571 14.151 1.00 0.00 H new ATOM 0 HA ILE A 48 5.529 -5.526 13.161 1.00 0.00 H new ATOM 0 HB ILE A 48 7.596 -5.841 15.374 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.948 -5.917 12.338 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.636 -4.723 13.421 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.704 -8.158 14.489 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.053 -7.749 15.010 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.464 -7.752 13.279 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.305 -6.479 12.878 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.905 -6.514 14.611 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.206 -7.726 13.512 1.00 0.00 H new ATOM 755 N CYS A 49 3.751 -5.344 14.952 1.00 0.00 N ATOM 756 CA CYS A 49 2.739 -5.456 16.038 1.00 0.00 C ATOM 757 C CYS A 49 2.646 -6.919 16.480 1.00 0.00 C ATOM 758 O CYS A 49 2.721 -7.825 15.675 1.00 0.00 O ATOM 759 CB CYS A 49 1.380 -4.977 15.521 1.00 0.00 C ATOM 760 SG CYS A 49 0.824 -6.057 14.178 1.00 0.00 S ATOM 0 H CYS A 49 3.370 -5.314 14.006 1.00 0.00 H new ATOM 0 HA CYS A 49 3.032 -4.838 16.887 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.650 -4.981 16.330 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.457 -3.949 15.166 1.00 0.00 H new ATOM 765 N SER A 50 2.496 -7.158 17.754 1.00 0.00 N ATOM 766 CA SER A 50 2.414 -8.563 18.244 1.00 0.00 C ATOM 767 C SER A 50 1.088 -9.190 17.809 1.00 0.00 C ATOM 768 O SER A 50 0.131 -8.503 17.512 1.00 0.00 O ATOM 769 CB SER A 50 2.506 -8.577 19.770 1.00 0.00 C ATOM 770 OG SER A 50 3.539 -7.695 20.186 1.00 0.00 O ATOM 0 H SER A 50 2.427 -6.441 18.477 1.00 0.00 H new ATOM 0 HA SER A 50 3.238 -9.138 17.822 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.555 -8.272 20.206 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.710 -9.587 20.124 1.00 0.00 H new ATOM 0 HG SER A 50 3.599 -7.700 21.164 1.00 0.00 H new ATOM 776 N LEU A 51 1.027 -10.492 17.776 1.00 0.00 N ATOM 777 CA LEU A 51 -0.234 -11.171 17.367 1.00 0.00 C ATOM 778 C LEU A 51 -1.388 -10.639 18.214 1.00 0.00 C ATOM 779 O LEU A 51 -2.511 -10.552 17.764 1.00 0.00 O ATOM 780 CB LEU A 51 -0.100 -12.681 17.584 1.00 0.00 C ATOM 781 CG LEU A 51 1.198 -13.188 16.948 1.00 0.00 C ATOM 782 CD1 LEU A 51 1.335 -14.689 17.211 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.169 -12.930 15.435 1.00 0.00 C ATOM 0 H LEU A 51 1.797 -11.116 18.015 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.428 -10.974 16.313 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.104 -12.905 18.651 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.955 -13.197 17.147 1.00 0.00 H new ATOM 0 HG LEU A 51 2.047 -12.661 17.384 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.258 -15.055 16.760 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.360 -14.869 18.286 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.485 -15.214 16.775 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.094 -13.292 14.986 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.322 -13.454 14.993 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.071 -11.860 15.250 1.00 0.00 H new ATOM 795 N TYR A 52 -1.120 -10.281 19.439 1.00 0.00 N ATOM 796 CA TYR A 52 -2.204 -9.753 20.316 1.00 0.00 C ATOM 797 C TYR A 52 -2.972 -8.658 19.567 1.00 0.00 C ATOM 798 O TYR A 52 -4.182 -8.694 19.464 1.00 0.00 O ATOM 799 CB TYR A 52 -1.585 -9.173 21.597 1.00 0.00 C ATOM 800 CG TYR A 52 -2.626 -9.115 22.690 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.578 -8.094 22.684 1.00 0.00 C ATOM 802 CD2 TYR A 52 -2.639 -10.080 23.705 1.00 0.00 C ATOM 803 CE1 TYR A 52 -4.547 -8.032 23.692 1.00 0.00 C ATOM 804 CE2 TYR A 52 -3.607 -10.020 24.714 1.00 0.00 C ATOM 805 CZ TYR A 52 -4.562 -8.996 24.708 1.00 0.00 C ATOM 806 OH TYR A 52 -5.516 -8.936 25.703 1.00 0.00 O ATOM 0 H TYR A 52 -0.198 -10.331 19.871 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.890 -10.558 20.581 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.744 -9.789 21.916 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.193 -8.175 21.402 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.567 -7.351 21.900 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.903 -10.870 23.709 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.283 -7.241 23.686 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.617 -10.764 25.497 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.385 -9.680 26.327 1.00 0.00 H new ATOM 816 N GLN A 53 -2.275 -7.688 19.039 1.00 0.00 N ATOM 817 CA GLN A 53 -2.965 -6.597 18.294 1.00 0.00 C ATOM 818 C GLN A 53 -3.677 -7.187 17.078 1.00 0.00 C ATOM 819 O GLN A 53 -4.852 -6.962 16.870 1.00 0.00 O ATOM 820 CB GLN A 53 -1.937 -5.563 17.837 1.00 0.00 C ATOM 821 CG GLN A 53 -1.074 -5.150 19.030 1.00 0.00 C ATOM 822 CD GLN A 53 -0.176 -3.979 18.634 1.00 0.00 C ATOM 823 OE1 GLN A 53 -0.651 -2.890 18.387 1.00 0.00 O ATOM 824 NE2 GLN A 53 1.112 -4.158 18.568 1.00 0.00 N ATOM 0 H GLN A 53 -1.260 -7.604 19.091 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.696 -6.115 18.944 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.311 -5.979 17.047 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.441 -4.692 17.419 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.709 -4.867 19.870 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.466 -5.992 19.360 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.511 -5.073 18.776 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.722 -3.383 18.309 1.00 0.00 H new ATOM 833 N LEU A 54 -2.984 -7.951 16.276 1.00 0.00 N ATOM 834 CA LEU A 54 -3.645 -8.557 15.089 1.00 0.00 C ATOM 835 C LEU A 54 -4.843 -9.363 15.565 1.00 0.00 C ATOM 836 O LEU A 54 -5.860 -9.455 14.907 1.00 0.00 O ATOM 837 CB LEU A 54 -2.668 -9.464 14.361 1.00 0.00 C ATOM 838 CG LEU A 54 -1.503 -8.625 13.836 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.463 -9.553 13.198 1.00 0.00 C ATOM 840 CD2 LEU A 54 -2.006 -7.609 12.792 1.00 0.00 C ATOM 0 H LEU A 54 -1.997 -8.179 16.392 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.970 -7.775 14.403 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.300 -10.238 15.034 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -3.169 -9.971 13.536 1.00 0.00 H new ATOM 0 HG LEU A 54 -1.051 -8.079 14.664 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.371 -8.961 12.821 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -0.099 -10.259 13.944 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.921 -10.100 12.374 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.167 -7.018 12.426 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.466 -8.141 11.959 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.742 -6.949 13.252 1.00 0.00 H new ATOM 852 N GLU A 55 -4.721 -9.935 16.721 1.00 0.00 N ATOM 853 CA GLU A 55 -5.836 -10.734 17.292 1.00 0.00 C ATOM 854 C GLU A 55 -6.929 -9.785 17.787 1.00 0.00 C ATOM 855 O GLU A 55 -8.004 -10.200 18.172 1.00 0.00 O ATOM 856 CB GLU A 55 -5.316 -11.576 18.460 1.00 0.00 C ATOM 857 CG GLU A 55 -6.278 -12.735 18.737 1.00 0.00 C ATOM 858 CD GLU A 55 -5.942 -13.366 20.089 1.00 0.00 C ATOM 859 OE1 GLU A 55 -6.852 -13.870 20.727 1.00 0.00 O ATOM 860 OE2 GLU A 55 -4.782 -13.335 20.463 1.00 0.00 O ATOM 0 H GLU A 55 -3.886 -9.884 17.305 1.00 0.00 H new ATOM 0 HA GLU A 55 -6.245 -11.395 16.528 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.324 -11.963 18.227 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.215 -10.955 19.350 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.307 -12.375 18.737 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.202 -13.482 17.946 1.00 0.00 H new ATOM 867 N ASN A 56 -6.646 -8.514 17.803 1.00 0.00 N ATOM 868 CA ASN A 56 -7.647 -7.528 18.301 1.00 0.00 C ATOM 869 C ASN A 56 -8.698 -7.226 17.227 1.00 0.00 C ATOM 870 O ASN A 56 -9.783 -6.768 17.526 1.00 0.00 O ATOM 871 CB ASN A 56 -6.916 -6.236 18.675 1.00 0.00 C ATOM 872 CG ASN A 56 -7.798 -5.384 19.589 1.00 0.00 C ATOM 873 OD1 ASN A 56 -9.007 -5.501 19.571 1.00 0.00 O ATOM 874 ND2 ASN A 56 -7.235 -4.525 20.394 1.00 0.00 N ATOM 0 H ASN A 56 -5.762 -8.112 17.492 1.00 0.00 H new ATOM 0 HA ASN A 56 -8.156 -7.945 19.170 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.978 -6.471 19.177 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.664 -5.677 17.774 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.810 -3.950 21.010 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -6.220 -4.428 20.408 1.00 0.00 H new ATOM 881 N TYR A 57 -8.381 -7.455 15.982 1.00 0.00 N ATOM 882 CA TYR A 57 -9.350 -7.157 14.883 1.00 0.00 C ATOM 883 C TYR A 57 -10.044 -8.444 14.432 1.00 0.00 C ATOM 884 O TYR A 57 -10.975 -8.418 13.652 1.00 0.00 O ATOM 885 CB TYR A 57 -8.569 -6.547 13.721 1.00 0.00 C ATOM 886 CG TYR A 57 -7.535 -5.599 14.282 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.885 -4.295 14.657 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.223 -6.034 14.428 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.913 -3.433 15.177 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.247 -5.176 14.948 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.592 -3.873 15.323 1.00 0.00 C ATOM 892 OH TYR A 57 -4.633 -3.023 15.835 1.00 0.00 O ATOM 0 H TYR A 57 -7.487 -7.838 15.675 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.115 -6.462 15.230 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.087 -7.330 13.136 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.243 -6.017 13.049 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.904 -3.956 14.545 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.955 -7.039 14.139 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.182 -2.428 15.466 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.229 -5.519 15.060 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.412 -2.340 15.168 1.00 0.00 H new ATOM 902 N CYS A 58 -9.599 -9.566 14.915 1.00 0.00 N ATOM 903 CA CYS A 58 -10.228 -10.850 14.517 1.00 0.00 C ATOM 904 C CYS A 58 -11.698 -10.848 14.926 1.00 0.00 C ATOM 905 O CYS A 58 -12.047 -11.150 16.050 1.00 0.00 O ATOM 906 CB CYS A 58 -9.489 -12.000 15.195 1.00 0.00 C ATOM 907 SG CYS A 58 -7.795 -12.067 14.560 1.00 0.00 S ATOM 0 H CYS A 58 -8.823 -9.649 15.572 1.00 0.00 H new ATOM 0 HA CYS A 58 -10.167 -10.974 13.436 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.481 -11.857 16.276 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -10.001 -12.943 15.002 1.00 0.00 H new ATOM 912 N GLY A 59 -12.563 -10.506 14.012 1.00 0.00 N ATOM 913 CA GLY A 59 -14.019 -10.477 14.330 1.00 0.00 C ATOM 914 C GLY A 59 -14.826 -10.528 13.033 1.00 0.00 C ATOM 915 O GLY A 59 -15.694 -11.379 12.931 1.00 0.00 O ATOM 916 OXT GLY A 59 -14.564 -9.714 12.162 1.00 0.00 O ATOM 0 H GLY A 59 -12.324 -10.244 13.056 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -14.280 -11.323 14.966 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.262 -9.572 14.887 1.00 0.00 H new