USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= -0.0238 (180deg=-0.323) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0.53 (180deg=0.489) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot -23:sc= 0.0936 USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= -0.0139 (180deg=-0.139) USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= -0.0134 (180deg=-0.181) USER MOD Single : A 36 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 66.083 55.217 11.066 1.00 0.00 N ATOM 30 CA LEU A 3 66.440 53.853 10.727 1.00 0.00 C ATOM 31 C LEU A 3 65.502 52.835 11.369 1.00 0.00 C ATOM 32 O LEU A 3 65.406 51.707 10.889 1.00 0.00 O ATOM 33 CB LEU A 3 67.876 53.590 11.183 1.00 0.00 C ATOM 34 CG LEU A 3 68.906 54.519 10.528 1.00 0.00 C ATOM 35 CD1 LEU A 3 70.293 54.188 11.082 1.00 0.00 C ATOM 36 CD2 LEU A 3 68.926 54.360 9.005 1.00 0.00 C ATOM 0 HA LEU A 3 66.352 53.738 9.647 1.00 0.00 H new ATOM 0 HB2 LEU A 3 67.932 53.705 12.266 1.00 0.00 H new ATOM 0 HB3 LEU A 3 68.137 52.556 10.958 1.00 0.00 H new ATOM 0 HG LEU A 3 68.630 55.548 10.756 1.00 0.00 H new ATOM 0 HD11 LEU A 3 71.034 54.843 10.623 1.00 0.00 H new ATOM 0 HD12 LEU A 3 70.298 54.335 12.162 1.00 0.00 H new ATOM 0 HD13 LEU A 3 70.537 53.150 10.856 1.00 0.00 H new ATOM 0 HD21 LEU A 3 69.668 55.035 8.578 1.00 0.00 H new ATOM 0 HD22 LEU A 3 69.181 53.332 8.750 1.00 0.00 H new ATOM 0 HD23 LEU A 3 67.943 54.600 8.601 1.00 0.00 H new ATOM 48 N ASP A 4 64.813 53.224 12.446 1.00 0.00 N ATOM 49 CA ASP A 4 63.810 52.403 13.089 1.00 0.00 C ATOM 50 C ASP A 4 62.466 52.709 12.443 1.00 0.00 C ATOM 51 O ASP A 4 61.563 51.875 12.465 1.00 0.00 O ATOM 52 CB ASP A 4 63.789 52.720 14.586 1.00 0.00 C ATOM 53 CG ASP A 4 62.817 51.821 15.342 1.00 0.00 C ATOM 54 OD1 ASP A 4 63.219 50.754 15.803 1.00 0.00 O ATOM 55 OD2 ASP A 4 61.541 52.288 15.460 1.00 0.00 O ATOM 0 H ASP A 4 64.946 54.131 12.893 1.00 0.00 H new ATOM 0 HA ASP A 4 64.031 51.342 12.970 1.00 0.00 H new ATOM 0 HB2 ASP A 4 64.791 52.599 14.997 1.00 0.00 H new ATOM 0 HB3 ASP A 4 63.508 53.763 14.733 1.00 0.00 H new ATOM 61 N THR A 5 62.339 53.917 11.881 1.00 0.00 N ATOM 62 CA THR A 5 61.078 54.402 11.363 1.00 0.00 C ATOM 63 C THR A 5 60.752 53.721 10.039 1.00 0.00 C ATOM 64 O THR A 5 59.642 53.229 9.853 1.00 0.00 O ATOM 65 CB THR A 5 61.118 55.926 11.215 1.00 0.00 C ATOM 66 OG1 THR A 5 61.409 56.514 12.464 1.00 0.00 O ATOM 67 CG2 THR A 5 59.776 56.463 10.716 1.00 0.00 C ATOM 0 H THR A 5 63.111 54.575 11.778 1.00 0.00 H new ATOM 0 HA THR A 5 60.284 54.155 12.068 1.00 0.00 H new ATOM 0 HB THR A 5 61.891 56.178 10.489 1.00 0.00 H new ATOM 0 HG1 THR A 5 61.436 57.489 12.368 1.00 0.00 H new ATOM 0 HG21 THR A 5 59.831 57.547 10.620 1.00 0.00 H new ATOM 0 HG22 THR A 5 59.547 56.024 9.745 1.00 0.00 H new ATOM 0 HG23 THR A 5 58.992 56.201 11.427 1.00 0.00 H new ATOM 75 N LEU A 6 61.722 53.687 9.122 1.00 0.00 N ATOM 76 CA LEU A 6 61.577 52.990 7.856 1.00 0.00 C ATOM 77 C LEU A 6 61.406 51.492 8.105 1.00 0.00 C ATOM 78 O LEU A 6 60.614 50.842 7.426 1.00 0.00 O ATOM 79 CB LEU A 6 62.805 53.255 6.979 1.00 0.00 C ATOM 80 CG LEU A 6 63.013 54.745 6.676 1.00 0.00 C ATOM 81 CD1 LEU A 6 64.317 54.915 5.894 1.00 0.00 C ATOM 82 CD2 LEU A 6 61.858 55.320 5.852 1.00 0.00 C ATOM 0 H LEU A 6 62.626 54.143 9.243 1.00 0.00 H new ATOM 0 HA LEU A 6 60.691 53.357 7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 6 63.692 52.864 7.477 1.00 0.00 H new ATOM 0 HB3 LEU A 6 62.700 52.710 6.041 1.00 0.00 H new ATOM 0 HG LEU A 6 63.055 55.283 7.623 1.00 0.00 H new ATOM 0 HD11 LEU A 6 64.474 55.971 5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 6 65.150 54.541 6.489 1.00 0.00 H new ATOM 0 HD13 LEU A 6 64.257 54.355 4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 6 62.041 56.377 5.657 1.00 0.00 H new ATOM 0 HD22 LEU A 6 61.784 54.784 4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 6 60.926 55.209 6.406 1.00 0.00 H new ATOM 94 N LYS A 7 62.137 50.956 9.089 1.00 0.00 N ATOM 95 CA LYS A 7 62.078 49.558 9.472 1.00 0.00 C ATOM 96 C LYS A 7 60.682 49.200 9.980 1.00 0.00 C ATOM 97 O LYS A 7 60.169 48.131 9.654 1.00 0.00 O ATOM 98 CB LYS A 7 63.128 49.289 10.553 1.00 0.00 C ATOM 99 CG LYS A 7 64.537 49.025 10.005 1.00 0.00 C ATOM 100 CD LYS A 7 65.178 50.230 9.303 1.00 0.00 C ATOM 101 CE LYS A 7 64.984 50.215 7.783 1.00 0.00 C ATOM 102 NZ LYS A 7 65.701 49.094 7.153 1.00 0.00 N ATOM 0 H LYS A 7 62.796 51.500 9.646 1.00 0.00 H new ATOM 0 HA LYS A 7 62.288 48.936 8.602 1.00 0.00 H new ATOM 0 HB2 LYS A 7 63.166 50.144 11.228 1.00 0.00 H new ATOM 0 HB3 LYS A 7 62.813 48.430 11.145 1.00 0.00 H new ATOM 0 HG2 LYS A 7 65.181 48.713 10.827 1.00 0.00 H new ATOM 0 HG3 LYS A 7 64.491 48.193 9.303 1.00 0.00 H new ATOM 0 HD2 LYS A 7 64.752 51.148 9.708 1.00 0.00 H new ATOM 0 HD3 LYS A 7 66.245 50.248 9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 7 63.921 50.142 7.553 1.00 0.00 H new ATOM 0 HE3 LYS A 7 65.338 51.156 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 65.882 49.316 6.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 66.606 48.941 7.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 65.123 48.232 7.217 1.00 0.00 H new ATOM 116 N GLN A 8 60.071 50.093 10.770 1.00 0.00 N ATOM 117 CA GLN A 8 58.733 49.916 11.312 1.00 0.00 C ATOM 118 C GLN A 8 57.740 49.585 10.201 1.00 0.00 C ATOM 119 O GLN A 8 56.895 48.706 10.363 1.00 0.00 O ATOM 120 CB GLN A 8 58.316 51.198 12.038 1.00 0.00 C ATOM 121 CG GLN A 8 56.994 51.016 12.780 1.00 0.00 C ATOM 122 CD GLN A 8 56.570 52.305 13.474 1.00 0.00 C ATOM 123 OE1 GLN A 8 55.599 52.941 13.067 1.00 0.00 O ATOM 124 NE2 GLN A 8 57.296 52.691 14.526 1.00 0.00 N ATOM 0 H GLN A 8 60.507 50.971 11.050 1.00 0.00 H new ATOM 0 HA GLN A 8 58.736 49.083 12.015 1.00 0.00 H new ATOM 0 HB2 GLN A 8 59.094 51.487 12.744 1.00 0.00 H new ATOM 0 HB3 GLN A 8 58.221 52.011 11.318 1.00 0.00 H new ATOM 0 HG2 GLN A 8 56.220 50.706 12.078 1.00 0.00 H new ATOM 0 HG3 GLN A 8 57.094 50.219 13.517 1.00 0.00 H new ATOM 0 HE21 GLN A 8 58.094 52.132 14.828 1.00 0.00 H new ATOM 0 HE22 GLN A 8 57.053 53.545 15.028 1.00 0.00 H new ATOM 133 N PHE A 9 57.849 50.302 9.079 1.00 0.00 N ATOM 134 CA PHE A 9 56.942 50.174 7.952 1.00 0.00 C ATOM 135 C PHE A 9 57.428 49.123 6.956 1.00 0.00 C ATOM 136 O PHE A 9 56.615 48.381 6.410 1.00 0.00 O ATOM 137 CB PHE A 9 56.787 51.541 7.282 1.00 0.00 C ATOM 138 CG PHE A 9 56.312 52.629 8.224 1.00 0.00 C ATOM 139 CD1 PHE A 9 55.129 52.456 8.962 1.00 0.00 C ATOM 140 CD2 PHE A 9 57.071 53.799 8.391 1.00 0.00 C ATOM 141 CE1 PHE A 9 54.719 53.437 9.877 1.00 0.00 C ATOM 142 CE2 PHE A 9 56.654 54.785 9.298 1.00 0.00 C ATOM 143 CZ PHE A 9 55.483 54.601 10.047 1.00 0.00 C ATOM 0 H PHE A 9 58.583 50.995 8.933 1.00 0.00 H new ATOM 0 HA PHE A 9 55.971 49.836 8.314 1.00 0.00 H new ATOM 0 HB2 PHE A 9 57.744 51.836 6.853 1.00 0.00 H new ATOM 0 HB3 PHE A 9 56.081 51.453 6.456 1.00 0.00 H new ATOM 0 HD1 PHE A 9 54.534 51.565 8.824 1.00 0.00 H new ATOM 0 HD2 PHE A 9 57.977 53.940 7.820 1.00 0.00 H new ATOM 0 HE1 PHE A 9 53.815 53.296 10.451 1.00 0.00 H new ATOM 0 HE2 PHE A 9 57.236 55.687 9.419 1.00 0.00 H new ATOM 0 HZ PHE A 9 55.170 55.355 10.754 1.00 0.00 H new ATOM 153 N ALA A 10 58.743 49.065 6.712 1.00 0.00 N ATOM 154 CA ALA A 10 59.334 48.159 5.737 1.00 0.00 C ATOM 155 C ALA A 10 58.999 46.701 6.040 1.00 0.00 C ATOM 156 O ALA A 10 58.741 45.931 5.118 1.00 0.00 O ATOM 157 CB ALA A 10 60.848 48.363 5.697 1.00 0.00 C ATOM 0 H ALA A 10 59.426 49.652 7.192 1.00 0.00 H new ATOM 0 HA ALA A 10 58.910 48.391 4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 10 61.287 47.684 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 10 61.069 49.392 5.414 1.00 0.00 H new ATOM 0 HB3 ALA A 10 61.269 48.159 6.682 1.00 0.00 H new ATOM 163 N LYS A 11 58.990 46.321 7.322 1.00 0.00 N ATOM 164 CA LYS A 11 58.596 44.981 7.727 1.00 0.00 C ATOM 165 C LYS A 11 57.111 44.754 7.470 1.00 0.00 C ATOM 166 O LYS A 11 56.726 43.654 7.085 1.00 0.00 O ATOM 167 CB LYS A 11 58.978 44.721 9.189 1.00 0.00 C ATOM 168 CG LYS A 11 58.220 45.627 10.164 1.00 0.00 C ATOM 169 CD LYS A 11 58.739 45.473 11.597 1.00 0.00 C ATOM 170 CE LYS A 11 58.473 44.073 12.153 1.00 0.00 C ATOM 171 NZ LYS A 11 58.873 43.980 13.566 1.00 0.00 N ATOM 0 H LYS A 11 59.254 46.931 8.096 1.00 0.00 H new ATOM 0 HA LYS A 11 59.141 44.258 7.120 1.00 0.00 H new ATOM 0 HB2 LYS A 11 58.775 43.679 9.434 1.00 0.00 H new ATOM 0 HB3 LYS A 11 60.050 44.875 9.314 1.00 0.00 H new ATOM 0 HG2 LYS A 11 58.321 46.666 9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 11 57.157 45.387 10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 11 59.810 45.675 11.619 1.00 0.00 H new ATOM 0 HD3 LYS A 11 58.262 46.215 12.238 1.00 0.00 H new ATOM 0 HE2 LYS A 11 57.414 43.835 12.055 1.00 0.00 H new ATOM 0 HE3 LYS A 11 59.021 43.335 11.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 58.682 43.020 13.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 59.889 44.185 13.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 58.331 44.669 14.126 1.00 0.00 H new ATOM 185 N GLY A 12 56.286 45.794 7.641 1.00 0.00 N ATOM 186 CA GLY A 12 54.876 45.734 7.299 1.00 0.00 C ATOM 187 C GLY A 12 54.678 45.715 5.792 1.00 0.00 C ATOM 188 O GLY A 12 53.696 45.145 5.318 1.00 0.00 O ATOM 0 H GLY A 12 56.584 46.693 8.019 1.00 0.00 H new ATOM 0 HA2 GLY A 12 54.430 44.842 7.739 1.00 0.00 H new ATOM 0 HA3 GLY A 12 54.358 46.593 7.726 1.00 0.00 H new ATOM 192 N VAL A 13 55.646 46.249 5.038 1.00 0.00 N ATOM 193 CA VAL A 13 55.774 45.932 3.630 1.00 0.00 C ATOM 194 C VAL A 13 56.597 44.650 3.523 1.00 0.00 C ATOM 195 O VAL A 13 57.563 44.549 2.771 1.00 0.00 O ATOM 196 CB VAL A 13 56.391 47.123 2.889 1.00 0.00 C ATOM 197 CG1 VAL A 13 56.361 46.922 1.374 1.00 0.00 C ATOM 198 CG2 VAL A 13 55.619 48.411 3.195 1.00 0.00 C ATOM 0 H VAL A 13 56.347 46.902 5.389 1.00 0.00 H new ATOM 0 HA VAL A 13 54.808 45.755 3.157 1.00 0.00 H new ATOM 0 HB VAL A 13 57.423 47.199 3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 13 56.807 47.787 0.883 1.00 0.00 H new ATOM 0 HG12 VAL A 13 56.926 46.026 1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 13 55.329 46.809 1.042 1.00 0.00 H new ATOM 0 HG21 VAL A 13 56.074 49.244 2.659 1.00 0.00 H new ATOM 0 HG22 VAL A 13 54.582 48.298 2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 13 55.651 48.608 4.266 1.00 0.00 H new ATOM 208 N GLY A 14 56.175 43.669 4.320 1.00 0.00 N ATOM 209 CA GLY A 14 56.678 42.312 4.347 1.00 0.00 C ATOM 210 C GLY A 14 55.522 41.400 4.735 1.00 0.00 C ATOM 211 O GLY A 14 55.415 40.283 4.234 1.00 0.00 O ATOM 0 H GLY A 14 55.430 43.817 5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 14 57.076 42.032 3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 14 57.495 42.221 5.063 1.00 0.00 H new ATOM 215 N LYS A 15 54.629 41.908 5.595 1.00 0.00 N ATOM 216 CA LYS A 15 53.362 41.255 5.879 1.00 0.00 C ATOM 217 C LYS A 15 52.449 41.413 4.667 1.00 0.00 C ATOM 218 O LYS A 15 51.788 40.461 4.260 1.00 0.00 O ATOM 219 CB LYS A 15 52.686 41.875 7.103 1.00 0.00 C ATOM 220 CG LYS A 15 53.198 41.345 8.448 1.00 0.00 C ATOM 221 CD LYS A 15 54.640 41.754 8.753 1.00 0.00 C ATOM 222 CE LYS A 15 55.639 40.654 8.388 1.00 0.00 C ATOM 223 NZ LYS A 15 57.023 41.102 8.613 1.00 0.00 N ATOM 0 H LYS A 15 54.771 42.779 6.107 1.00 0.00 H new ATOM 0 HA LYS A 15 53.547 40.201 6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 15 52.830 42.955 7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 15 51.613 41.694 7.040 1.00 0.00 H new ATOM 0 HG2 LYS A 15 52.549 41.709 9.244 1.00 0.00 H new ATOM 0 HG3 LYS A 15 53.128 40.257 8.452 1.00 0.00 H new ATOM 0 HD2 LYS A 15 54.883 42.662 8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 15 54.733 41.991 9.813 1.00 0.00 H new ATOM 0 HE2 LYS A 15 55.440 39.764 8.985 1.00 0.00 H new ATOM 0 HE3 LYS A 15 55.510 40.372 7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 57.683 40.402 8.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 57.171 42.020 8.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 57.194 41.201 9.634 1.00 0.00 H new ATOM 237 N ASP A 16 52.421 42.623 4.094 1.00 0.00 N ATOM 238 CA ASP A 16 51.650 42.928 2.900 1.00 0.00 C ATOM 239 C ASP A 16 52.153 42.123 1.701 1.00 0.00 C ATOM 240 O ASP A 16 51.403 41.901 0.752 1.00 0.00 O ATOM 241 CB ASP A 16 51.745 44.430 2.621 1.00 0.00 C ATOM 242 CG ASP A 16 50.900 44.836 1.418 1.00 0.00 C ATOM 243 OD1 ASP A 16 51.457 45.236 0.398 1.00 0.00 O ATOM 244 OD2 ASP A 16 49.550 44.720 1.573 1.00 0.00 O ATOM 0 H ASP A 16 52.942 43.421 4.457 1.00 0.00 H new ATOM 0 HA ASP A 16 50.609 42.651 3.064 1.00 0.00 H new ATOM 0 HB2 ASP A 16 51.417 44.985 3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 16 52.785 44.702 2.443 1.00 0.00 H new ATOM 250 N LEU A 17 53.416 41.683 1.746 1.00 0.00 N ATOM 251 CA LEU A 17 54.027 40.894 0.697 1.00 0.00 C ATOM 252 C LEU A 17 53.754 39.427 0.977 1.00 0.00 C ATOM 253 O LEU A 17 53.490 38.658 0.055 1.00 0.00 O ATOM 254 CB LEU A 17 55.533 41.137 0.673 1.00 0.00 C ATOM 255 CG LEU A 17 55.907 42.614 0.497 1.00 0.00 C ATOM 256 CD1 LEU A 17 57.425 42.724 0.340 1.00 0.00 C ATOM 257 CD2 LEU A 17 55.240 43.226 -0.738 1.00 0.00 C ATOM 0 H LEU A 17 54.042 41.874 2.528 1.00 0.00 H new ATOM 0 HA LEU A 17 53.610 41.178 -0.269 1.00 0.00 H new ATOM 0 HB2 LEU A 17 55.968 40.767 1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 17 55.974 40.559 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 17 55.561 43.158 1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 17 57.703 43.770 0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 17 57.913 42.323 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 17 57.742 42.157 -0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 17 55.530 44.273 -0.827 1.00 0.00 H new ATOM 0 HD22 LEU A 17 55.557 42.684 -1.629 1.00 0.00 H new ATOM 0 HD23 LEU A 17 54.157 43.157 -0.638 1.00 0.00 H new ATOM 269 N VAL A 18 53.785 39.053 2.260 1.00 0.00 N ATOM 270 CA VAL A 18 53.305 37.755 2.680 1.00 0.00 C ATOM 271 C VAL A 18 51.793 37.699 2.454 1.00 0.00 C ATOM 272 O VAL A 18 51.252 36.634 2.164 1.00 0.00 O ATOM 273 CB VAL A 18 53.692 37.531 4.146 1.00 0.00 C ATOM 274 CG1 VAL A 18 52.912 36.376 4.770 1.00 0.00 C ATOM 275 CG2 VAL A 18 55.189 37.224 4.244 1.00 0.00 C ATOM 0 H VAL A 18 54.139 39.638 3.017 1.00 0.00 H new ATOM 0 HA VAL A 18 53.758 36.953 2.098 1.00 0.00 H new ATOM 0 HB VAL A 18 53.451 38.444 4.691 1.00 0.00 H new ATOM 0 HG11 VAL A 18 53.216 36.251 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 18 51.845 36.593 4.728 1.00 0.00 H new ATOM 0 HG13 VAL A 18 53.117 35.458 4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.460 37.065 5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.414 36.325 3.670 1.00 0.00 H new ATOM 0 HG23 VAL A 18 55.759 38.063 3.844 1.00 0.00 H new ATOM 285 N LYS A 19 51.122 38.855 2.546 1.00 0.00 N ATOM 286 CA LYS A 19 49.703 38.978 2.242 1.00 0.00 C ATOM 287 C LYS A 19 49.482 39.067 0.728 1.00 0.00 C ATOM 288 O LYS A 19 48.347 39.209 0.278 1.00 0.00 O ATOM 289 CB LYS A 19 49.140 40.212 2.962 1.00 0.00 C ATOM 290 CG LYS A 19 47.841 39.906 3.717 1.00 0.00 C ATOM 291 CD LYS A 19 46.681 39.478 2.814 1.00 0.00 C ATOM 292 CE LYS A 19 46.178 40.635 1.947 1.00 0.00 C ATOM 293 NZ LYS A 19 45.041 40.214 1.112 1.00 0.00 N ATOM 0 H LYS A 19 51.557 39.731 2.835 1.00 0.00 H new ATOM 0 HA LYS A 19 49.175 38.092 2.596 1.00 0.00 H new ATOM 0 HB2 LYS A 19 49.884 40.591 3.663 1.00 0.00 H new ATOM 0 HB3 LYS A 19 48.956 41.002 2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 19 48.033 39.116 4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 19 47.543 40.791 4.279 1.00 0.00 H new ATOM 0 HD2 LYS A 19 47.003 38.657 2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 19 45.863 39.101 3.428 1.00 0.00 H new ATOM 0 HE2 LYS A 19 45.878 41.467 2.584 1.00 0.00 H new ATOM 0 HE3 LYS A 19 46.987 40.996 1.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 44.719 41.016 0.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 45.337 39.435 0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 44.263 39.892 1.722 1.00 0.00 H new ATOM 307 N GLY A 20 50.566 38.986 -0.055 1.00 0.00 N ATOM 308 CA GLY A 20 50.539 39.061 -1.506 1.00 0.00 C ATOM 309 C GLY A 20 51.059 37.761 -2.112 1.00 0.00 C ATOM 310 O GLY A 20 50.295 37.013 -2.719 1.00 0.00 O ATOM 0 H GLY A 20 51.506 38.863 0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 20 49.521 39.249 -1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 20 51.149 39.898 -1.845 1.00 0.00 H new ATOM 314 N ALA A 21 52.360 37.497 -1.945 1.00 0.00 N ATOM 315 CA ALA A 21 53.000 36.278 -2.409 1.00 0.00 C ATOM 316 C ALA A 21 52.327 35.049 -1.810 1.00 0.00 C ATOM 317 O ALA A 21 51.754 34.235 -2.532 1.00 0.00 O ATOM 318 CB ALA A 21 54.485 36.322 -2.048 1.00 0.00 C ATOM 0 H ALA A 21 53.000 38.138 -1.476 1.00 0.00 H new ATOM 0 HA ALA A 21 52.898 36.208 -3.492 1.00 0.00 H new ATOM 0 HB1 ALA A 21 54.971 35.410 -2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 21 54.950 37.184 -2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 21 54.594 36.404 -0.967 1.00 0.00 H new ATOM 324 N ALA A 22 52.409 34.927 -0.484 1.00 0.00 N ATOM 325 CA ALA A 22 51.871 33.802 0.258 1.00 0.00 C ATOM 326 C ALA A 22 50.425 34.070 0.676 1.00 0.00 C ATOM 327 O ALA A 22 50.029 33.738 1.792 1.00 0.00 O ATOM 328 CB ALA A 22 52.766 33.521 1.466 1.00 0.00 C ATOM 0 H ALA A 22 52.861 35.624 0.108 1.00 0.00 H new ATOM 0 HA ALA A 22 51.859 32.917 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 22 52.366 32.676 2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 22 53.774 33.285 1.125 1.00 0.00 H new ATOM 0 HB3 ALA A 22 52.797 34.401 2.108 1.00 0.00 H new ATOM 358 N VAL A 25 48.524 30.871 -3.109 1.00 0.00 N ATOM 359 CA VAL A 25 49.262 30.422 -4.277 1.00 0.00 C ATOM 360 C VAL A 25 48.470 29.351 -5.020 1.00 0.00 C ATOM 361 O VAL A 25 48.295 29.441 -6.234 1.00 0.00 O ATOM 362 CB VAL A 25 50.631 29.881 -3.847 1.00 0.00 C ATOM 363 CG1 VAL A 25 51.443 29.445 -5.070 1.00 0.00 C ATOM 364 CG2 VAL A 25 51.417 30.951 -3.086 1.00 0.00 C ATOM 0 HA VAL A 25 49.414 31.265 -4.952 1.00 0.00 H new ATOM 0 HB VAL A 25 50.462 29.023 -3.196 1.00 0.00 H new ATOM 0 HG11 VAL A 25 52.412 29.064 -4.747 1.00 0.00 H new ATOM 0 HG12 VAL A 25 50.905 28.662 -5.604 1.00 0.00 H new ATOM 0 HG13 VAL A 25 51.592 30.299 -5.731 1.00 0.00 H new ATOM 0 HG21 VAL A 25 52.386 30.549 -2.789 1.00 0.00 H new ATOM 0 HG22 VAL A 25 51.566 31.819 -3.728 1.00 0.00 H new ATOM 0 HG23 VAL A 25 50.860 31.249 -2.198 1.00 0.00 H new ATOM 374 N LEU A 26 48.005 28.342 -4.277 1.00 0.00 N ATOM 375 CA LEU A 26 47.276 27.199 -4.804 1.00 0.00 C ATOM 376 C LEU A 26 46.112 27.630 -5.696 1.00 0.00 C ATOM 377 O LEU A 26 45.863 27.003 -6.724 1.00 0.00 O ATOM 378 CB LEU A 26 46.766 26.337 -3.646 1.00 0.00 C ATOM 379 CG LEU A 26 47.883 25.819 -2.729 1.00 0.00 C ATOM 380 CD1 LEU A 26 47.253 25.017 -1.589 1.00 0.00 C ATOM 381 CD2 LEU A 26 48.865 24.921 -3.486 1.00 0.00 C ATOM 0 H LEU A 26 48.132 28.303 -3.266 1.00 0.00 H new ATOM 0 HA LEU A 26 47.960 26.617 -5.421 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.061 26.920 -3.053 1.00 0.00 H new ATOM 0 HB3 LEU A 26 46.216 25.487 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 26 48.435 26.677 -2.345 1.00 0.00 H new ATOM 0 HD11 LEU A 26 48.037 24.643 -0.930 1.00 0.00 H new ATOM 0 HD12 LEU A 26 46.578 25.659 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 26 46.694 24.177 -2.001 1.00 0.00 H new ATOM 0 HD21 LEU A 26 49.641 24.574 -2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 26 48.332 24.063 -3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 26 49.322 25.486 -4.298 1.00 0.00 H new ATOM 393 N SER A 27 45.404 28.697 -5.309 1.00 0.00 N ATOM 394 CA SER A 27 44.279 29.212 -6.070 1.00 0.00 C ATOM 395 C SER A 27 44.759 30.081 -7.232 1.00 0.00 C ATOM 396 O SER A 27 44.224 29.977 -8.333 1.00 0.00 O ATOM 397 CB SER A 27 43.336 29.982 -5.143 1.00 0.00 C ATOM 398 OG SER A 27 44.008 31.052 -4.515 1.00 0.00 O ATOM 0 H SER A 27 45.602 29.223 -4.457 1.00 0.00 H new ATOM 0 HA SER A 27 43.728 28.376 -6.501 1.00 0.00 H new ATOM 0 HB2 SER A 27 42.490 30.364 -5.714 1.00 0.00 H new ATOM 0 HB3 SER A 27 42.932 29.308 -4.388 1.00 0.00 H new ATOM 0 HG SER A 27 43.385 31.531 -3.929 1.00 0.00 H new ATOM 404 N THR A 28 45.766 30.929 -6.989 1.00 0.00 N ATOM 405 CA THR A 28 46.306 31.835 -7.990 1.00 0.00 C ATOM 406 C THR A 28 46.905 31.050 -9.153 1.00 0.00 C ATOM 407 O THR A 28 46.565 31.300 -10.308 1.00 0.00 O ATOM 408 CB THR A 28 47.350 32.753 -7.346 1.00 0.00 C ATOM 409 OG1 THR A 28 46.742 33.493 -6.310 1.00 0.00 O ATOM 410 CG2 THR A 28 47.927 33.730 -8.373 1.00 0.00 C ATOM 0 H THR A 28 46.227 31.000 -6.082 1.00 0.00 H new ATOM 0 HA THR A 28 45.500 32.452 -8.387 1.00 0.00 H new ATOM 0 HB THR A 28 48.157 32.134 -6.954 1.00 0.00 H new ATOM 0 HG1 THR A 28 47.407 34.081 -5.894 1.00 0.00 H new ATOM 0 HG21 THR A 28 48.666 34.370 -7.891 1.00 0.00 H new ATOM 0 HG22 THR A 28 48.402 33.172 -9.180 1.00 0.00 H new ATOM 0 HG23 THR A 28 47.125 34.345 -8.781 1.00 0.00 H new ATOM 418 N VAL A 29 47.796 30.102 -8.845 1.00 0.00 N ATOM 419 CA VAL A 29 48.451 29.280 -9.845 1.00 0.00 C ATOM 420 C VAL A 29 47.432 28.411 -10.577 1.00 0.00 C ATOM 421 O VAL A 29 47.551 28.186 -11.780 1.00 0.00 O ATOM 422 CB VAL A 29 49.544 28.446 -9.167 1.00 0.00 C ATOM 423 CG1 VAL A 29 48.997 27.234 -8.407 1.00 0.00 C ATOM 424 CG2 VAL A 29 50.561 27.975 -10.204 1.00 0.00 C ATOM 0 H VAL A 29 48.078 29.889 -7.888 1.00 0.00 H new ATOM 0 HA VAL A 29 48.921 29.912 -10.599 1.00 0.00 H new ATOM 0 HB VAL A 29 50.018 29.098 -8.433 1.00 0.00 H new ATOM 0 HG11 VAL A 29 49.823 26.687 -7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 29 48.312 27.571 -7.629 1.00 0.00 H new ATOM 0 HG13 VAL A 29 48.467 26.580 -9.099 1.00 0.00 H new ATOM 0 HG21 VAL A 29 51.334 27.383 -9.713 1.00 0.00 H new ATOM 0 HG22 VAL A 29 50.059 27.365 -10.955 1.00 0.00 H new ATOM 0 HG23 VAL A 29 51.017 28.840 -10.685 1.00 0.00 H new ATOM 434 N SER A 30 46.427 27.933 -9.838 1.00 0.00 N ATOM 435 CA SER A 30 45.381 27.076 -10.366 1.00 0.00 C ATOM 436 C SER A 30 44.502 27.834 -11.355 1.00 0.00 C ATOM 437 O SER A 30 44.342 27.402 -12.495 1.00 0.00 O ATOM 438 CB SER A 30 44.551 26.514 -9.210 1.00 0.00 C ATOM 439 OG SER A 30 43.570 25.632 -9.707 1.00 0.00 O ATOM 0 H SER A 30 46.323 28.137 -8.844 1.00 0.00 H new ATOM 0 HA SER A 30 45.839 26.248 -10.907 1.00 0.00 H new ATOM 0 HB2 SER A 30 45.199 25.992 -8.506 1.00 0.00 H new ATOM 0 HB3 SER A 30 44.076 27.328 -8.662 1.00 0.00 H new ATOM 0 HG SER A 30 43.043 25.275 -8.962 1.00 0.00 H new ATOM 445 N CYS A 31 43.932 28.961 -10.916 1.00 0.00 N ATOM 446 CA CYS A 31 43.049 29.767 -11.743 1.00 0.00 C ATOM 447 C CYS A 31 43.812 30.487 -12.856 1.00 0.00 C ATOM 448 O CYS A 31 43.235 31.335 -13.533 1.00 0.00 O ATOM 449 CB CYS A 31 42.334 30.794 -10.862 1.00 0.00 C ATOM 450 SG CYS A 31 43.424 32.125 -10.296 1.00 0.00 S ATOM 0 H CYS A 31 44.074 29.334 -9.977 1.00 0.00 H new ATOM 0 HA CYS A 31 42.326 29.102 -12.215 1.00 0.00 H new ATOM 0 HB2 CYS A 31 41.502 31.226 -11.419 1.00 0.00 H new ATOM 0 HB3 CYS A 31 41.909 30.287 -9.996 1.00 0.00 H new ATOM 0 HG CYS A 31 44.658 31.718 -10.328 1.00 0.00 H new ATOM 455 N LYS A 32 45.106 30.190 -13.036 1.00 0.00 N ATOM 456 CA LYS A 32 45.948 30.934 -13.947 1.00 0.00 C ATOM 457 C LYS A 32 45.723 30.448 -15.375 1.00 0.00 C ATOM 458 O LYS A 32 46.644 30.006 -16.058 1.00 0.00 O ATOM 459 CB LYS A 32 47.403 30.826 -13.497 1.00 0.00 C ATOM 460 CG LYS A 32 48.256 31.726 -14.387 1.00 0.00 C ATOM 461 CD LYS A 32 49.430 32.316 -13.607 1.00 0.00 C ATOM 462 CE LYS A 32 50.380 31.235 -13.085 1.00 0.00 C ATOM 463 NZ LYS A 32 50.980 30.459 -14.183 1.00 0.00 N ATOM 0 H LYS A 32 45.584 29.430 -12.552 1.00 0.00 H new ATOM 0 HA LYS A 32 45.687 31.992 -13.933 1.00 0.00 H new ATOM 0 HB2 LYS A 32 47.499 31.125 -12.453 1.00 0.00 H new ATOM 0 HB3 LYS A 32 47.744 29.793 -13.565 1.00 0.00 H new ATOM 0 HG2 LYS A 32 48.630 31.154 -15.236 1.00 0.00 H new ATOM 0 HG3 LYS A 32 47.642 32.531 -14.791 1.00 0.00 H new ATOM 0 HD2 LYS A 32 49.982 33.003 -14.249 1.00 0.00 H new ATOM 0 HD3 LYS A 32 49.050 32.899 -12.768 1.00 0.00 H new ATOM 0 HE2 LYS A 32 51.170 31.699 -12.494 1.00 0.00 H new ATOM 0 HE3 LYS A 32 49.837 30.564 -12.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 51.739 29.855 -13.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 50.251 29.864 -14.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 51.374 31.109 -14.893 1.00 0.00 H new ATOM 477 N LEU A 33 44.470 30.559 -15.819 1.00 0.00 N ATOM 478 CA LEU A 33 44.092 30.380 -17.209 1.00 0.00 C ATOM 479 C LEU A 33 44.190 31.753 -17.868 1.00 0.00 C ATOM 480 O LEU A 33 43.176 32.391 -18.142 1.00 0.00 O ATOM 481 CB LEU A 33 42.674 29.802 -17.315 1.00 0.00 C ATOM 482 CG LEU A 33 42.523 28.338 -16.873 1.00 0.00 C ATOM 483 CD1 LEU A 33 43.414 27.399 -17.690 1.00 0.00 C ATOM 484 CD2 LEU A 33 42.783 28.133 -15.379 1.00 0.00 C ATOM 0 H LEU A 33 43.683 30.779 -15.209 1.00 0.00 H new ATOM 0 HA LEU A 33 44.750 29.670 -17.710 1.00 0.00 H new ATOM 0 HB2 LEU A 33 42.004 30.416 -16.713 1.00 0.00 H new ATOM 0 HB3 LEU A 33 42.342 29.887 -18.350 1.00 0.00 H new ATOM 0 HG LEU A 33 41.480 28.086 -17.063 1.00 0.00 H new ATOM 0 HD11 LEU A 33 43.276 26.374 -17.345 1.00 0.00 H new ATOM 0 HD12 LEU A 33 43.144 27.466 -18.744 1.00 0.00 H new ATOM 0 HD13 LEU A 33 44.458 27.687 -17.564 1.00 0.00 H new ATOM 0 HD21 LEU A 33 42.661 27.079 -15.130 1.00 0.00 H new ATOM 0 HD22 LEU A 33 43.799 28.447 -15.140 1.00 0.00 H new ATOM 0 HD23 LEU A 33 42.075 28.727 -14.802 1.00 0.00 H new ATOM 496 N ALA A 34 45.431 32.210 -18.069 1.00 0.00 N ATOM 497 CA ALA A 34 45.755 33.565 -18.488 1.00 0.00 C ATOM 498 C ALA A 34 45.307 34.567 -17.425 1.00 0.00 C ATOM 499 O ALA A 34 44.642 35.553 -17.736 1.00 0.00 O ATOM 500 CB ALA A 34 45.167 33.868 -19.869 1.00 0.00 C ATOM 0 H ALA A 34 46.257 31.625 -17.939 1.00 0.00 H new ATOM 0 HA ALA A 34 46.837 33.658 -18.586 1.00 0.00 H new ATOM 0 HB1 ALA A 34 45.424 34.887 -20.158 1.00 0.00 H new ATOM 0 HB2 ALA A 34 45.575 33.170 -20.599 1.00 0.00 H new ATOM 0 HB3 ALA A 34 44.083 33.763 -19.834 1.00 0.00 H new ATOM 506 N LYS A 35 45.691 34.302 -16.169 1.00 0.00 N ATOM 507 CA LYS A 35 45.429 35.151 -15.021 1.00 0.00 C ATOM 508 C LYS A 35 43.941 35.470 -14.891 1.00 0.00 C ATOM 509 O LYS A 35 43.532 36.618 -15.054 1.00 0.00 O ATOM 510 CB LYS A 35 46.277 36.422 -15.103 1.00 0.00 C ATOM 511 CG LYS A 35 47.779 36.122 -15.135 1.00 0.00 C ATOM 512 CD LYS A 35 48.229 35.450 -13.835 1.00 0.00 C ATOM 513 CE LYS A 35 49.731 35.155 -13.858 1.00 0.00 C ATOM 514 NZ LYS A 35 50.532 36.390 -13.906 1.00 0.00 N ATOM 0 H LYS A 35 46.210 33.458 -15.926 1.00 0.00 H new ATOM 0 HA LYS A 35 45.714 34.610 -14.118 1.00 0.00 H new ATOM 0 HB2 LYS A 35 46.002 36.982 -15.997 1.00 0.00 H new ATOM 0 HB3 LYS A 35 46.055 37.059 -14.247 1.00 0.00 H new ATOM 0 HG2 LYS A 35 48.007 35.474 -15.982 1.00 0.00 H new ATOM 0 HG3 LYS A 35 48.336 37.047 -15.283 1.00 0.00 H new ATOM 0 HD2 LYS A 35 47.995 36.096 -12.988 1.00 0.00 H new ATOM 0 HD3 LYS A 35 47.675 34.522 -13.691 1.00 0.00 H new ATOM 0 HE2 LYS A 35 50.002 34.581 -12.972 1.00 0.00 H new ATOM 0 HE3 LYS A 35 49.966 34.536 -14.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 51.529 36.164 -13.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 50.448 36.822 -14.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 50.185 37.057 -13.187 1.00 0.00 H new ATOM 528 N THR A 36 43.137 34.449 -14.578 1.00 0.00 N ATOM 529 CA THR A 36 41.711 34.616 -14.349 1.00 0.00 C ATOM 530 C THR A 36 41.466 35.223 -12.970 1.00 0.00 C ATOM 531 O THR A 36 40.568 36.049 -12.821 1.00 0.00 O ATOM 532 CB THR A 36 40.997 33.271 -14.507 1.00 0.00 C ATOM 533 OG1 THR A 36 41.275 32.750 -15.788 1.00 0.00 O ATOM 534 CG2 THR A 36 39.483 33.432 -14.358 1.00 0.00 C ATOM 0 H THR A 36 43.462 33.487 -14.478 1.00 0.00 H new ATOM 0 HA THR A 36 41.303 35.303 -15.090 1.00 0.00 H new ATOM 0 HB THR A 36 41.355 32.596 -13.730 1.00 0.00 H new ATOM 0 HG1 THR A 36 40.701 31.974 -15.957 1.00 0.00 H new ATOM 0 HG21 THR A 36 39.001 32.462 -14.475 1.00 0.00 H new ATOM 0 HG22 THR A 36 39.255 33.834 -13.371 1.00 0.00 H new ATOM 0 HG23 THR A 36 39.113 34.115 -15.122 1.00 0.00 H new