USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 6 HIS : no HE2:sc= -3.43! C(o=-3.4!,f=-6.7!) USER MOD Single : A 7 ASN : amide:sc= -1.13! C(o=-1.1!,f=-1.6!) USER MOD Single : A 11 ASN : amide:sc= -0.931 K(o=-0.93,f=-6.3!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.86 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= -0.0627 (180deg=-0.484) USER MOD Single : A 28 SER OG : rot -42:sc= -0.168! USER MOD Single : A 32 SER OG : rot -110:sc= 0.279 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.574 -6.099 6.790 1.00 0.00 N ATOM 17 CA CYS A 3 5.869 -5.606 5.576 1.00 0.00 C ATOM 18 C CYS A 3 4.597 -4.888 6.018 1.00 0.00 C ATOM 19 O CYS A 3 4.364 -4.685 7.192 1.00 0.00 O ATOM 20 CB CYS A 3 5.497 -6.785 4.667 1.00 0.00 C ATOM 21 SG CYS A 3 6.513 -8.224 5.079 1.00 0.00 S ATOM 0 HA CYS A 3 6.518 -4.928 5.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.441 -7.028 4.786 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.645 -6.511 3.622 1.00 0.00 H new ATOM 26 N LEU A 4 3.767 -4.506 5.091 1.00 0.00 N ATOM 27 CA LEU A 4 2.516 -3.813 5.454 1.00 0.00 C ATOM 28 C LEU A 4 1.383 -4.846 5.538 1.00 0.00 C ATOM 29 O LEU A 4 1.087 -5.513 4.567 1.00 0.00 O ATOM 30 CB LEU A 4 2.153 -2.803 4.354 1.00 0.00 C ATOM 31 CG LEU A 4 2.289 -1.312 4.781 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.498 -1.132 6.289 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.473 -0.686 4.045 1.00 0.00 C ATOM 0 H LEU A 4 3.908 -4.648 4.091 1.00 0.00 H new ATOM 0 HA LEU A 4 2.649 -3.303 6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.792 -2.981 3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.127 -2.985 4.035 1.00 0.00 H new ATOM 0 HG LEU A 4 1.351 -0.822 4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.585 -0.070 6.520 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.648 -1.552 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.410 -1.646 6.594 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.574 0.359 4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.386 -1.225 4.300 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.305 -0.745 2.970 1.00 0.00 H new ATOM 45 N PRO A 5 0.735 -4.973 6.669 1.00 0.00 N ATOM 46 CA PRO A 5 -0.397 -5.932 6.829 1.00 0.00 C ATOM 47 C PRO A 5 -1.539 -5.619 5.855 1.00 0.00 C ATOM 48 O PRO A 5 -1.745 -4.489 5.466 1.00 0.00 O ATOM 49 CB PRO A 5 -0.853 -5.736 8.282 1.00 0.00 C ATOM 50 CG PRO A 5 0.302 -5.093 8.972 1.00 0.00 C ATOM 51 CD PRO A 5 1.000 -4.241 7.918 1.00 0.00 C ATOM 0 HA PRO A 5 -0.099 -6.958 6.614 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.742 -5.108 8.334 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.108 -6.689 8.746 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.035 -4.480 9.808 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.980 -5.843 9.379 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.596 -3.229 7.886 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.068 -4.152 8.114 1.00 0.00 H new ATOM 59 N HIS A 6 -2.267 -6.611 5.447 1.00 0.00 N ATOM 60 CA HIS A 6 -3.385 -6.374 4.490 1.00 0.00 C ATOM 61 C HIS A 6 -4.294 -5.247 5.001 1.00 0.00 C ATOM 62 O HIS A 6 -4.436 -5.037 6.190 1.00 0.00 O ATOM 63 CB HIS A 6 -4.199 -7.668 4.361 1.00 0.00 C ATOM 64 CG HIS A 6 -4.905 -7.705 3.033 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.266 -7.961 2.927 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.453 -7.543 1.747 1.00 0.00 C ATOM 67 CE1 HIS A 6 -6.581 -7.948 1.619 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.512 -7.700 0.861 1.00 0.00 N ATOM 0 H HIS A 6 -2.140 -7.582 5.733 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.980 -6.082 3.521 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.541 -8.532 4.456 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.927 -7.731 5.170 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -6.910 -8.128 3.700 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.432 -7.327 1.467 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.575 -8.117 1.231 1.00 0.00 H new ATOM 76 N ASN A 7 -4.926 -4.540 4.098 1.00 0.00 N ATOM 77 CA ASN A 7 -5.863 -3.437 4.489 1.00 0.00 C ATOM 78 C ASN A 7 -5.126 -2.294 5.213 1.00 0.00 C ATOM 79 O ASN A 7 -5.744 -1.359 5.684 1.00 0.00 O ATOM 80 CB ASN A 7 -6.981 -4.017 5.383 1.00 0.00 C ATOM 81 CG ASN A 7 -7.321 -3.054 6.526 1.00 0.00 C ATOM 82 OD1 ASN A 7 -6.647 -3.033 7.537 1.00 0.00 O ATOM 83 ND2 ASN A 7 -8.343 -2.253 6.408 1.00 0.00 N ATOM 0 H ASN A 7 -4.832 -4.681 3.092 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.299 -3.013 3.584 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.871 -4.205 4.783 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.664 -4.976 5.792 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.576 -1.609 7.164 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.909 -2.270 5.560 1.00 0.00 H new ATOM 90 N ARG A 8 -3.825 -2.334 5.291 1.00 0.00 N ATOM 91 CA ARG A 8 -3.093 -1.220 5.975 1.00 0.00 C ATOM 92 C ARG A 8 -2.703 -0.162 4.936 1.00 0.00 C ATOM 93 O ARG A 8 -2.660 -0.434 3.753 1.00 0.00 O ATOM 94 CB ARG A 8 -1.834 -1.770 6.664 1.00 0.00 C ATOM 95 CG ARG A 8 -1.662 -1.132 8.049 1.00 0.00 C ATOM 96 CD ARG A 8 -2.692 -1.716 9.026 1.00 0.00 C ATOM 97 NE ARG A 8 -2.239 -1.481 10.424 1.00 0.00 N ATOM 98 CZ ARG A 8 -2.885 -2.028 11.418 1.00 0.00 C ATOM 99 NH1 ARG A 8 -3.949 -2.748 11.186 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.470 -1.854 12.641 1.00 0.00 N ATOM 0 H ARG A 8 -3.238 -3.079 4.917 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.736 -0.767 6.730 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.909 -2.853 6.762 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.957 -1.565 6.050 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.653 -1.313 8.420 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.786 -0.051 7.979 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.665 -1.252 8.865 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.814 -2.784 8.847 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.425 -0.894 10.605 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.275 -2.883 10.229 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.454 -3.176 11.962 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.640 -1.290 12.822 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.975 -2.282 13.417 1.00 0.00 H new ATOM 114 N PHE A 9 -2.420 1.041 5.365 1.00 0.00 N ATOM 115 CA PHE A 9 -2.037 2.113 4.396 1.00 0.00 C ATOM 116 C PHE A 9 -0.726 1.744 3.702 1.00 0.00 C ATOM 117 O PHE A 9 0.142 1.125 4.282 1.00 0.00 O ATOM 118 CB PHE A 9 -1.846 3.445 5.137 1.00 0.00 C ATOM 119 CG PHE A 9 -3.136 4.228 5.142 1.00 0.00 C ATOM 120 CD1 PHE A 9 -3.505 4.966 4.011 1.00 0.00 C ATOM 121 CD2 PHE A 9 -3.956 4.226 6.275 1.00 0.00 C ATOM 122 CE1 PHE A 9 -4.694 5.703 4.013 1.00 0.00 C ATOM 123 CE2 PHE A 9 -5.146 4.964 6.278 1.00 0.00 C ATOM 124 CZ PHE A 9 -5.515 5.701 5.147 1.00 0.00 C ATOM 0 H PHE A 9 -2.437 1.328 6.344 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.831 2.213 3.656 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.522 3.257 6.161 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.060 4.028 4.656 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.871 4.966 3.136 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.672 3.656 7.147 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.978 6.273 3.141 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -5.779 4.964 7.153 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.434 6.269 5.149 1.00 0.00 H new ATOM 134 N CYS A 10 -0.577 2.132 2.463 1.00 0.00 N ATOM 135 CA CYS A 10 0.678 1.817 1.726 1.00 0.00 C ATOM 136 C CYS A 10 1.080 3.019 0.879 1.00 0.00 C ATOM 137 O CYS A 10 0.304 3.541 0.103 1.00 0.00 O ATOM 138 CB CYS A 10 0.460 0.606 0.824 1.00 0.00 C ATOM 139 SG CYS A 10 -0.776 0.988 -0.441 1.00 0.00 S ATOM 0 H CYS A 10 -1.273 2.654 1.930 1.00 0.00 H new ATOM 0 HA CYS A 10 1.469 1.591 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.400 0.321 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.131 -0.246 1.419 1.00 0.00 H new ATOM 144 N ASN A 11 2.292 3.465 1.034 1.00 0.00 N ATOM 145 CA ASN A 11 2.772 4.641 0.259 1.00 0.00 C ATOM 146 C ASN A 11 3.641 4.158 -0.902 1.00 0.00 C ATOM 147 O ASN A 11 4.239 4.946 -1.601 1.00 0.00 O ATOM 148 CB ASN A 11 3.608 5.531 1.182 1.00 0.00 C ATOM 149 CG ASN A 11 2.747 5.994 2.360 1.00 0.00 C ATOM 150 OD1 ASN A 11 1.873 5.277 2.804 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.954 7.169 2.888 1.00 0.00 N ATOM 0 H ASN A 11 2.979 3.061 1.671 1.00 0.00 H new ATOM 0 HA ASN A 11 1.924 5.203 -0.131 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.476 4.982 1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.984 6.393 0.631 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.382 7.484 3.672 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.687 7.773 2.517 1.00 0.00 H new ATOM 158 N ALA A 12 3.713 2.864 -1.093 1.00 0.00 N ATOM 159 CA ALA A 12 4.559 2.273 -2.183 1.00 0.00 C ATOM 160 C ALA A 12 5.715 3.217 -2.515 1.00 0.00 C ATOM 161 O ALA A 12 6.251 3.214 -3.606 1.00 0.00 O ATOM 162 CB ALA A 12 3.697 2.061 -3.431 1.00 0.00 C ATOM 0 H ALA A 12 3.212 2.177 -0.530 1.00 0.00 H new ATOM 0 HA ALA A 12 4.964 1.318 -1.848 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.307 1.632 -4.226 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.877 1.382 -3.196 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.292 3.018 -3.761 1.00 0.00 H new ATOM 168 N LEU A 13 6.087 4.032 -1.570 1.00 0.00 N ATOM 169 CA LEU A 13 7.188 4.999 -1.782 1.00 0.00 C ATOM 170 C LEU A 13 7.875 5.255 -0.436 1.00 0.00 C ATOM 171 O LEU A 13 9.080 5.382 -0.350 1.00 0.00 O ATOM 172 CB LEU A 13 6.563 6.287 -2.327 1.00 0.00 C ATOM 173 CG LEU A 13 7.579 7.451 -2.448 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.707 8.188 -1.112 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.967 6.961 -2.903 1.00 0.00 C ATOM 0 H LEU A 13 5.663 4.066 -0.643 1.00 0.00 H new ATOM 0 HA LEU A 13 7.931 4.624 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.130 6.087 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.746 6.592 -1.673 1.00 0.00 H new ATOM 0 HG LEU A 13 7.197 8.133 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.424 9.003 -1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.736 8.592 -0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.052 7.494 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.647 7.810 -2.974 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.355 6.245 -2.179 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.882 6.481 -3.878 1.00 0.00 H new ATOM 187 N SER A 14 7.105 5.343 0.620 1.00 0.00 N ATOM 188 CA SER A 14 7.693 5.610 1.967 1.00 0.00 C ATOM 189 C SER A 14 7.232 4.545 2.962 1.00 0.00 C ATOM 190 O SER A 14 6.209 3.913 2.788 1.00 0.00 O ATOM 191 CB SER A 14 7.235 6.987 2.456 1.00 0.00 C ATOM 192 OG SER A 14 8.046 7.991 1.862 1.00 0.00 O ATOM 0 H SER A 14 6.090 5.241 0.606 1.00 0.00 H new ATOM 0 HA SER A 14 8.780 5.584 1.892 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.189 7.148 2.196 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.306 7.042 3.542 1.00 0.00 H new ATOM 0 HG SER A 14 7.754 8.873 2.172 1.00 0.00 H new ATOM 198 N GLY A 15 7.987 4.346 4.007 1.00 0.00 N ATOM 199 CA GLY A 15 7.613 3.332 5.022 1.00 0.00 C ATOM 200 C GLY A 15 7.727 1.935 4.416 1.00 0.00 C ATOM 201 O GLY A 15 8.003 1.776 3.244 1.00 0.00 O ATOM 0 H GLY A 15 8.853 4.849 4.199 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.264 3.416 5.892 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.594 3.507 5.368 1.00 0.00 H new ATOM 205 N PRO A 16 7.506 0.932 5.216 1.00 0.00 N ATOM 206 CA PRO A 16 7.568 -0.490 4.772 1.00 0.00 C ATOM 207 C PRO A 16 6.688 -0.760 3.550 1.00 0.00 C ATOM 208 O PRO A 16 5.898 0.068 3.141 1.00 0.00 O ATOM 209 CB PRO A 16 7.057 -1.281 5.976 1.00 0.00 C ATOM 210 CG PRO A 16 7.267 -0.394 7.155 1.00 0.00 C ATOM 211 CD PRO A 16 7.177 1.045 6.643 1.00 0.00 C ATOM 0 HA PRO A 16 8.578 -0.766 4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.004 -1.536 5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.601 -2.219 6.089 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.513 -0.581 7.919 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.238 -0.582 7.613 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.180 1.461 6.792 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.876 1.699 7.164 1.00 0.00 H new ATOM 219 N ARG A 17 6.831 -1.916 2.965 1.00 0.00 N ATOM 220 CA ARG A 17 6.029 -2.276 1.772 1.00 0.00 C ATOM 221 C ARG A 17 5.182 -3.514 2.081 1.00 0.00 C ATOM 222 O ARG A 17 5.457 -4.247 3.011 1.00 0.00 O ATOM 223 CB ARG A 17 6.942 -2.606 0.586 1.00 0.00 C ATOM 224 CG ARG A 17 8.402 -2.194 0.861 1.00 0.00 C ATOM 225 CD ARG A 17 9.361 -3.205 0.208 1.00 0.00 C ATOM 226 NE ARG A 17 10.440 -2.483 -0.517 1.00 0.00 N ATOM 227 CZ ARG A 17 11.344 -3.163 -1.168 1.00 0.00 C ATOM 228 NH1 ARG A 17 11.329 -4.467 -1.130 1.00 0.00 N ATOM 229 NH2 ARG A 17 12.263 -2.540 -1.853 1.00 0.00 N ATOM 0 H ARG A 17 7.483 -2.637 3.272 1.00 0.00 H new ATOM 0 HA ARG A 17 5.394 -1.427 1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.898 -3.675 0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.581 -2.094 -0.306 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.588 -1.195 0.466 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.581 -2.151 1.935 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.794 -3.854 0.970 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.813 -3.846 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 17 10.473 -1.464 -0.506 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.612 -4.953 -0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.035 -5.000 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.276 -1.520 -1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.969 -3.072 -2.361 1.00 0.00 H new ATOM 243 N CYS A 18 4.170 -3.772 1.292 1.00 0.00 N ATOM 244 CA CYS A 18 3.340 -4.970 1.525 1.00 0.00 C ATOM 245 C CYS A 18 4.165 -6.205 1.153 1.00 0.00 C ATOM 246 O CYS A 18 4.993 -6.159 0.266 1.00 0.00 O ATOM 247 CB CYS A 18 2.111 -4.907 0.635 1.00 0.00 C ATOM 248 SG CYS A 18 1.631 -3.194 0.287 1.00 0.00 S ATOM 0 H CYS A 18 3.890 -3.197 0.497 1.00 0.00 H new ATOM 0 HA CYS A 18 3.031 -5.019 2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.311 -5.427 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.284 -5.427 1.118 1.00 0.00 H new ATOM 253 N CYS A 19 3.961 -7.308 1.821 1.00 0.00 N ATOM 254 CA CYS A 19 4.755 -8.528 1.493 1.00 0.00 C ATOM 255 C CYS A 19 4.025 -9.362 0.435 1.00 0.00 C ATOM 256 O CYS A 19 3.143 -8.889 -0.258 1.00 0.00 O ATOM 257 CB CYS A 19 4.958 -9.361 2.763 1.00 0.00 C ATOM 258 SG CYS A 19 6.674 -9.210 3.325 1.00 0.00 S ATOM 0 H CYS A 19 3.283 -7.418 2.575 1.00 0.00 H new ATOM 0 HA CYS A 19 5.725 -8.229 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.278 -9.022 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.721 -10.406 2.566 1.00 0.00 H new ATOM 263 N SER A 20 4.394 -10.605 0.308 1.00 0.00 N ATOM 264 CA SER A 20 3.740 -11.480 -0.706 1.00 0.00 C ATOM 265 C SER A 20 2.296 -11.747 -0.295 1.00 0.00 C ATOM 266 O SER A 20 1.987 -11.902 0.870 1.00 0.00 O ATOM 267 CB SER A 20 4.494 -12.806 -0.807 1.00 0.00 C ATOM 268 OG SER A 20 5.884 -12.548 -0.939 1.00 0.00 O ATOM 0 H SER A 20 5.122 -11.055 0.863 1.00 0.00 H new ATOM 0 HA SER A 20 3.756 -10.981 -1.675 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.308 -13.412 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.136 -13.377 -1.664 1.00 0.00 H new ATOM 0 HG SER A 20 6.370 -13.397 -1.002 1.00 0.00 H new ATOM 274 N GLY A 21 1.406 -11.800 -1.247 1.00 0.00 N ATOM 275 CA GLY A 21 -0.024 -12.053 -0.920 1.00 0.00 C ATOM 276 C GLY A 21 -0.742 -10.716 -0.748 1.00 0.00 C ATOM 277 O GLY A 21 -1.955 -10.657 -0.707 1.00 0.00 O ATOM 0 H GLY A 21 1.609 -11.679 -2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.494 -12.633 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.102 -12.642 -0.006 1.00 0.00 H new ATOM 281 N LEU A 22 -0.002 -9.639 -0.642 1.00 0.00 N ATOM 282 CA LEU A 22 -0.648 -8.304 -0.467 1.00 0.00 C ATOM 283 C LEU A 22 -0.223 -7.384 -1.621 1.00 0.00 C ATOM 284 O LEU A 22 0.817 -7.575 -2.222 1.00 0.00 O ATOM 285 CB LEU A 22 -0.203 -7.670 0.854 1.00 0.00 C ATOM 286 CG LEU A 22 0.138 -8.754 1.888 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.757 -8.101 3.127 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.135 -9.507 2.295 1.00 0.00 C ATOM 0 H LEU A 22 1.018 -9.628 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.730 -8.433 -0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.667 -7.036 0.684 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.995 -7.028 1.240 1.00 0.00 H new ATOM 0 HG LEU A 22 0.847 -9.456 1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.999 -8.870 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.666 -7.571 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.047 -7.397 3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.885 -10.274 3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.848 -8.807 2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.577 -9.976 1.416 1.00 0.00 H new ATOM 300 N LYS A 23 -1.006 -6.380 -1.924 1.00 0.00 N ATOM 301 CA LYS A 23 -0.629 -5.442 -3.028 1.00 0.00 C ATOM 302 C LYS A 23 -1.043 -4.016 -2.657 1.00 0.00 C ATOM 303 O LYS A 23 -2.148 -3.781 -2.224 1.00 0.00 O ATOM 304 CB LYS A 23 -1.326 -5.835 -4.320 1.00 0.00 C ATOM 305 CG LYS A 23 -0.538 -5.275 -5.515 1.00 0.00 C ATOM 306 CD LYS A 23 -1.488 -4.968 -6.676 1.00 0.00 C ATOM 307 CE LYS A 23 -2.127 -6.260 -7.181 1.00 0.00 C ATOM 308 NZ LYS A 23 -3.089 -5.938 -8.271 1.00 0.00 N ATOM 0 H LYS A 23 -1.888 -6.168 -1.457 1.00 0.00 H new ATOM 0 HA LYS A 23 0.450 -5.493 -3.171 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.396 -6.920 -4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.345 -5.448 -4.329 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.009 -4.369 -5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.216 -5.995 -5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.262 -4.273 -6.350 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.943 -4.482 -7.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.359 -6.941 -7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.641 -6.769 -6.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.527 -6.815 -8.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.828 -5.303 -7.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.585 -5.470 -9.051 1.00 0.00 H new ATOM 322 N CYS A 24 -0.178 -3.060 -2.832 1.00 0.00 N ATOM 323 CA CYS A 24 -0.554 -1.659 -2.488 1.00 0.00 C ATOM 324 C CYS A 24 -1.468 -1.091 -3.572 1.00 0.00 C ATOM 325 O CYS A 24 -1.022 -0.449 -4.502 1.00 0.00 O ATOM 326 CB CYS A 24 0.711 -0.805 -2.374 1.00 0.00 C ATOM 327 SG CYS A 24 0.259 0.936 -2.175 1.00 0.00 S ATOM 0 H CYS A 24 0.767 -3.184 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.083 -1.648 -1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.308 -1.135 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.327 -0.931 -3.264 1.00 0.00 H new ATOM 332 N LYS A 25 -2.749 -1.322 -3.459 1.00 0.00 N ATOM 333 CA LYS A 25 -3.694 -0.796 -4.482 1.00 0.00 C ATOM 334 C LYS A 25 -4.171 0.599 -4.076 1.00 0.00 C ATOM 335 O LYS A 25 -4.320 0.902 -2.908 1.00 0.00 O ATOM 336 CB LYS A 25 -4.900 -1.719 -4.604 1.00 0.00 C ATOM 337 CG LYS A 25 -5.396 -1.754 -6.066 1.00 0.00 C ATOM 338 CD LYS A 25 -6.908 -1.524 -6.119 1.00 0.00 C ATOM 339 CE LYS A 25 -7.380 -1.596 -7.572 1.00 0.00 C ATOM 340 NZ LYS A 25 -6.764 -0.484 -8.353 1.00 0.00 N ATOM 0 H LYS A 25 -3.180 -1.852 -2.702 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.179 -0.744 -5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.633 -2.724 -4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.700 -1.374 -3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.884 -0.989 -6.649 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.151 -2.716 -6.517 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.423 -2.275 -5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.155 -0.552 -5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.104 -2.556 -8.008 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.467 -1.526 -7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.308 -0.329 -9.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.770 0.386 -7.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.784 -0.732 -8.596 1.00 0.00 H new ATOM 354 N GLU A 26 -4.409 1.449 -5.033 1.00 0.00 N ATOM 355 CA GLU A 26 -4.873 2.819 -4.729 1.00 0.00 C ATOM 356 C GLU A 26 -6.406 2.835 -4.647 1.00 0.00 C ATOM 357 O GLU A 26 -7.082 2.196 -5.430 1.00 0.00 O ATOM 358 CB GLU A 26 -4.405 3.750 -5.841 1.00 0.00 C ATOM 359 CG GLU A 26 -4.767 5.196 -5.506 1.00 0.00 C ATOM 360 CD GLU A 26 -4.216 6.113 -6.599 1.00 0.00 C ATOM 361 OE1 GLU A 26 -3.381 5.656 -7.361 1.00 0.00 O ATOM 362 OE2 GLU A 26 -4.636 7.256 -6.654 1.00 0.00 O ATOM 0 H GLU A 26 -4.299 1.245 -6.026 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.464 3.150 -3.774 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.327 3.658 -5.972 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.867 3.461 -6.785 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.849 5.306 -5.432 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.352 5.473 -4.537 1.00 0.00 H new ATOM 369 N LEU A 27 -6.961 3.552 -3.701 1.00 0.00 N ATOM 370 CA LEU A 27 -8.451 3.600 -3.561 1.00 0.00 C ATOM 371 C LEU A 27 -8.975 4.945 -4.081 1.00 0.00 C ATOM 372 O LEU A 27 -10.129 5.073 -4.441 1.00 0.00 O ATOM 373 CB LEU A 27 -8.818 3.450 -2.080 1.00 0.00 C ATOM 374 CG LEU A 27 -9.859 2.328 -1.788 1.00 0.00 C ATOM 375 CD1 LEU A 27 -11.169 2.966 -1.321 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.158 1.449 -3.015 1.00 0.00 C ATOM 0 H LEU A 27 -6.446 4.107 -3.018 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.899 2.792 -4.139 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.911 3.244 -1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.213 4.399 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.426 1.688 -1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.901 2.185 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.990 3.543 -0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.551 3.625 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.890 0.687 -2.747 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.557 2.069 -3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.239 0.968 -3.350 1.00 0.00 H new ATOM 388 N SER A 28 -8.139 5.947 -4.122 1.00 0.00 N ATOM 389 CA SER A 28 -8.598 7.278 -4.613 1.00 0.00 C ATOM 390 C SER A 28 -7.388 8.184 -4.846 1.00 0.00 C ATOM 391 O SER A 28 -6.294 7.723 -5.097 1.00 0.00 O ATOM 392 CB SER A 28 -9.519 7.919 -3.573 1.00 0.00 C ATOM 393 OG SER A 28 -10.447 6.950 -3.106 1.00 0.00 O ATOM 0 H SER A 28 -7.161 5.902 -3.838 1.00 0.00 H new ATOM 0 HA SER A 28 -9.141 7.148 -5.549 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.932 8.307 -2.741 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.049 8.765 -4.012 1.00 0.00 H new ATOM 0 HG SER A 28 -10.776 6.421 -3.862 1.00 0.00 H new ATOM 399 N ILE A 29 -7.580 9.473 -4.775 1.00 0.00 N ATOM 400 CA ILE A 29 -6.445 10.408 -5.008 1.00 0.00 C ATOM 401 C ILE A 29 -5.365 10.232 -3.935 1.00 0.00 C ATOM 402 O ILE A 29 -4.189 10.200 -4.239 1.00 0.00 O ATOM 403 CB ILE A 29 -6.974 11.836 -4.991 1.00 0.00 C ATOM 404 CG1 ILE A 29 -7.749 12.122 -6.288 1.00 0.00 C ATOM 405 CG2 ILE A 29 -5.824 12.834 -4.838 1.00 0.00 C ATOM 406 CD1 ILE A 29 -6.780 12.293 -7.471 1.00 0.00 C ATOM 0 H ILE A 29 -8.474 9.918 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.993 10.191 -5.976 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.645 11.948 -4.140 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.441 11.305 -6.493 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.348 13.024 -6.168 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.222 13.849 -4.828 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.297 12.642 -3.903 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.133 12.724 -5.674 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.347 12.495 -8.380 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.106 13.126 -7.272 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.200 11.380 -7.601 1.00 0.00 H new ATOM 418 N TRP A 30 -5.742 10.131 -2.686 1.00 0.00 N ATOM 419 CA TRP A 30 -4.728 9.976 -1.611 1.00 0.00 C ATOM 420 C TRP A 30 -5.019 8.731 -0.758 1.00 0.00 C ATOM 421 O TRP A 30 -4.479 8.577 0.319 1.00 0.00 O ATOM 422 CB TRP A 30 -4.750 11.232 -0.735 1.00 0.00 C ATOM 423 CG TRP A 30 -6.033 11.989 -0.912 1.00 0.00 C ATOM 424 CD1 TRP A 30 -6.105 13.306 -1.219 1.00 0.00 C ATOM 425 CD2 TRP A 30 -7.412 11.522 -0.801 1.00 0.00 C ATOM 426 NE1 TRP A 30 -7.434 13.676 -1.305 1.00 0.00 N ATOM 427 CE2 TRP A 30 -8.278 12.613 -1.057 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.992 10.275 -0.509 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -9.664 12.470 -1.025 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -9.388 10.129 -0.475 1.00 0.00 C ATOM 431 CH2 TRP A 30 -10.221 11.224 -0.733 1.00 0.00 C ATOM 0 H TRP A 30 -6.711 10.150 -2.368 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.743 9.849 -2.060 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.630 10.952 0.312 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.907 11.873 -0.992 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.260 13.961 -1.372 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -7.752 14.620 -1.525 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.359 9.423 -0.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -10.303 13.318 -1.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.822 9.166 -0.248 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -11.294 11.105 -0.706 1.00 0.00 H new ATOM 442 N ASP A 31 -5.864 7.843 -1.220 1.00 0.00 N ATOM 443 CA ASP A 31 -6.173 6.618 -0.421 1.00 0.00 C ATOM 444 C ASP A 31 -5.505 5.389 -1.049 1.00 0.00 C ATOM 445 O ASP A 31 -5.826 4.988 -2.149 1.00 0.00 O ATOM 446 CB ASP A 31 -7.686 6.407 -0.373 1.00 0.00 C ATOM 447 CG ASP A 31 -8.010 5.293 0.625 1.00 0.00 C ATOM 448 OD1 ASP A 31 -7.179 5.029 1.479 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.085 4.725 0.523 1.00 0.00 O ATOM 0 H ASP A 31 -6.352 7.913 -2.113 1.00 0.00 H new ATOM 0 HA ASP A 31 -5.788 6.751 0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.184 7.331 -0.079 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.060 6.144 -1.363 1.00 0.00 H new ATOM 454 N SER A 32 -4.584 4.784 -0.347 1.00 0.00 N ATOM 455 CA SER A 32 -3.894 3.571 -0.881 1.00 0.00 C ATOM 456 C SER A 32 -3.730 2.565 0.265 1.00 0.00 C ATOM 457 O SER A 32 -3.379 2.937 1.367 1.00 0.00 O ATOM 458 CB SER A 32 -2.517 3.971 -1.414 1.00 0.00 C ATOM 459 OG SER A 32 -1.899 2.843 -2.018 1.00 0.00 O ATOM 0 H SER A 32 -4.277 5.079 0.580 1.00 0.00 H new ATOM 0 HA SER A 32 -4.476 3.126 -1.688 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.616 4.778 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.896 4.348 -0.602 1.00 0.00 H new ATOM 0 HG SER A 32 -1.147 2.547 -1.464 1.00 0.00 H new ATOM 465 N ARG A 33 -3.977 1.297 0.033 1.00 0.00 N ATOM 466 CA ARG A 33 -3.824 0.303 1.139 1.00 0.00 C ATOM 467 C ARG A 33 -3.236 -0.998 0.595 1.00 0.00 C ATOM 468 O ARG A 33 -3.528 -1.402 -0.512 1.00 0.00 O ATOM 469 CB ARG A 33 -5.195 0.000 1.757 1.00 0.00 C ATOM 470 CG ARG A 33 -5.670 1.178 2.615 1.00 0.00 C ATOM 471 CD ARG A 33 -7.070 0.874 3.173 1.00 0.00 C ATOM 472 NE ARG A 33 -7.107 1.182 4.631 1.00 0.00 N ATOM 473 CZ ARG A 33 -7.344 2.398 5.044 1.00 0.00 C ATOM 474 NH1 ARG A 33 -7.541 3.358 4.183 1.00 0.00 N ATOM 475 NH2 ARG A 33 -7.386 2.654 6.324 1.00 0.00 N ATOM 0 H ARG A 33 -4.274 0.912 -0.864 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.158 0.721 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.920 -0.198 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.134 -0.901 2.368 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.971 1.351 3.433 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.695 2.090 2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.818 1.467 2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.319 -0.174 3.006 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.946 0.438 5.310 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.510 3.160 3.183 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.726 4.306 4.510 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.234 1.905 6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.571 3.603 6.648 1.00 0.00 H new ATOM 489 N CYS A 34 -2.439 -1.684 1.375 1.00 0.00 N ATOM 490 CA CYS A 34 -1.887 -2.979 0.889 1.00 0.00 C ATOM 491 C CYS A 34 -3.053 -3.931 0.679 1.00 0.00 C ATOM 492 O CYS A 34 -3.680 -4.383 1.617 1.00 0.00 O ATOM 493 CB CYS A 34 -0.922 -3.575 1.910 1.00 0.00 C ATOM 494 SG CYS A 34 0.619 -2.618 1.937 1.00 0.00 S ATOM 0 H CYS A 34 -2.151 -1.407 2.313 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.339 -2.819 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.379 -3.572 2.900 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.710 -4.614 1.659 1.00 0.00 H new ATOM 499 N LEU A 35 -3.352 -4.228 -0.547 1.00 0.00 N ATOM 500 CA LEU A 35 -4.492 -5.147 -0.847 1.00 0.00 C ATOM 501 C LEU A 35 -3.936 -6.491 -1.320 1.00 0.00 C ATOM 502 O LEU A 35 -2.967 -6.976 -0.785 1.00 0.00 O ATOM 503 CB LEU A 35 -5.379 -4.512 -1.934 1.00 0.00 C ATOM 504 CG LEU A 35 -6.825 -4.380 -1.436 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.673 -3.733 -2.530 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.404 -5.762 -1.113 1.00 0.00 C ATOM 0 H LEU A 35 -2.856 -3.875 -1.366 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.095 -5.310 0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.989 -3.530 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.353 -5.123 -2.836 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.835 -3.767 -0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.702 -3.636 -2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.274 -2.746 -2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.649 -4.355 -3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.430 -5.653 -0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.392 -6.380 -2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.803 -6.236 -0.337 1.00 0.00 H new