USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 204 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 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0308 USER MOD Single : A 9 SER OG : rot -29:sc= 0.0396 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0282 USER MOD Single : A 19 THR OG1 : rot 39:sc= 0.0259 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N LYS A 2 22.734 22.919 -15.027 1.00 0.00 N ATOM 15 CA LYS A 2 24.018 23.643 -15.130 1.00 0.00 C ATOM 16 C LYS A 2 25.119 22.641 -14.689 1.00 0.00 C ATOM 17 O LYS A 2 25.210 22.303 -13.504 1.00 0.00 O ATOM 18 CB LYS A 2 23.898 24.921 -14.246 1.00 0.00 C ATOM 19 CG LYS A 2 25.060 25.953 -14.238 1.00 0.00 C ATOM 20 CD LYS A 2 26.324 25.659 -13.370 1.00 0.00 C ATOM 21 CE LYS A 2 26.244 25.911 -11.844 1.00 0.00 C ATOM 22 NZ LYS A 2 26.315 27.339 -11.474 1.00 0.00 N ATOM 0 HA LYS A 2 24.276 23.986 -16.132 1.00 0.00 H new ATOM 0 HB2 LYS A 2 22.994 25.448 -14.553 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.743 24.594 -13.218 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.391 26.085 -15.268 1.00 0.00 H new ATOM 0 HG3 LYS A 2 24.650 26.908 -13.910 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.594 24.614 -13.520 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.144 26.260 -13.763 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.312 25.492 -11.464 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.057 25.377 -11.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.256 27.433 -10.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.215 27.740 -11.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.524 27.851 -11.914 1.00 0.00 H new ATOM 36 N TYR A 3 25.968 22.231 -15.656 1.00 0.00 N ATOM 37 CA TYR A 3 27.221 21.486 -15.431 1.00 0.00 C ATOM 38 C TYR A 3 28.310 22.507 -15.019 1.00 0.00 C ATOM 39 O TYR A 3 28.492 23.528 -15.696 1.00 0.00 O ATOM 40 CB TYR A 3 27.603 20.741 -16.749 1.00 0.00 C ATOM 41 CG TYR A 3 27.921 21.439 -18.121 1.00 0.00 C ATOM 42 CD1 TYR A 3 27.556 22.744 -18.459 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.505 20.655 -19.114 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.722 23.224 -19.742 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.664 21.140 -20.398 1.00 0.00 C ATOM 46 CZ TYR A 3 28.259 22.417 -20.718 1.00 0.00 C ATOM 47 OH TYR A 3 28.420 22.892 -21.993 1.00 0.00 O ATOM 0 H TYR A 3 25.793 22.416 -16.644 1.00 0.00 H new ATOM 0 HA TYR A 3 27.115 20.743 -14.641 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.480 20.139 -16.509 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.786 20.048 -16.948 1.00 0.00 H new ATOM 0 HD1 TYR A 3 27.136 23.390 -17.702 1.00 0.00 H new ATOM 0 HD2 TYR A 3 28.838 19.655 -18.877 1.00 0.00 H new ATOM 0 HE1 TYR A 3 27.430 24.236 -19.981 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.109 20.513 -21.156 1.00 0.00 H new ATOM 0 HH TYR A 3 28.814 22.193 -22.555 1.00 0.00 H new ATOM 57 N GLU A 4 28.940 22.251 -13.859 1.00 0.00 N ATOM 58 CA GLU A 4 30.147 22.985 -13.413 1.00 0.00 C ATOM 59 C GLU A 4 31.209 21.894 -13.660 1.00 0.00 C ATOM 60 O GLU A 4 31.342 20.955 -12.861 1.00 0.00 O ATOM 61 CB GLU A 4 30.025 23.491 -11.952 1.00 0.00 C ATOM 62 CG GLU A 4 31.340 24.068 -11.385 1.00 0.00 C ATOM 63 CD GLU A 4 31.169 24.690 -10.008 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.736 25.860 -9.926 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.468 24.014 -9.001 1.00 0.00 O ATOM 0 H GLU A 4 28.632 21.533 -13.203 1.00 0.00 H new ATOM 0 HA GLU A 4 30.366 23.921 -13.927 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.252 24.258 -11.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.696 22.668 -11.318 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.085 23.274 -11.329 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.727 24.820 -12.072 1.00 0.00 H new ATOM 72 N TYR A 5 31.901 22.051 -14.803 1.00 0.00 N ATOM 73 CA TYR A 5 32.730 20.979 -15.366 1.00 0.00 C ATOM 74 C TYR A 5 34.142 21.558 -15.608 1.00 0.00 C ATOM 75 O TYR A 5 34.377 22.186 -16.646 1.00 0.00 O ATOM 76 CB TYR A 5 31.917 20.377 -16.576 1.00 0.00 C ATOM 77 CG TYR A 5 31.946 21.089 -17.949 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.255 22.278 -18.144 1.00 0.00 C ATOM 79 CD2 TYR A 5 32.628 20.530 -19.025 1.00 0.00 C ATOM 80 CE1 TYR A 5 31.259 22.896 -19.376 1.00 0.00 C ATOM 81 CE2 TYR A 5 32.623 21.152 -20.258 1.00 0.00 C ATOM 82 CZ TYR A 5 31.940 22.335 -20.434 1.00 0.00 C ATOM 83 OH TYR A 5 31.952 22.960 -21.653 1.00 0.00 O ATOM 0 H TYR A 5 31.900 22.911 -15.352 1.00 0.00 H new ATOM 0 HA TYR A 5 32.928 20.120 -14.725 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.270 19.357 -16.730 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.874 20.310 -16.266 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.710 22.722 -17.324 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.166 19.602 -18.895 1.00 0.00 H new ATOM 0 HE1 TYR A 5 30.725 23.825 -19.513 1.00 0.00 H new ATOM 0 HE2 TYR A 5 33.156 20.710 -21.087 1.00 0.00 H new ATOM 0 HH TYR A 5 32.479 22.430 -22.287 1.00 0.00 H new ATOM 93 N THR A 6 35.056 21.342 -14.626 1.00 0.00 N ATOM 94 CA THR A 6 36.480 21.758 -14.691 1.00 0.00 C ATOM 95 C THR A 6 37.245 20.695 -15.514 1.00 0.00 C ATOM 96 O THR A 6 37.306 19.528 -15.108 1.00 0.00 O ATOM 97 CB THR A 6 37.153 21.888 -13.279 1.00 0.00 C ATOM 98 OG1 THR A 6 36.579 21.001 -12.323 1.00 0.00 O ATOM 99 CG2 THR A 6 37.181 23.293 -12.690 1.00 0.00 C ATOM 0 H THR A 6 34.820 20.867 -13.755 1.00 0.00 H new ATOM 0 HA THR A 6 36.520 22.746 -15.150 1.00 0.00 H new ATOM 0 HB THR A 6 38.188 21.612 -13.480 1.00 0.00 H new ATOM 0 HG1 THR A 6 37.029 21.115 -11.460 1.00 0.00 H new ATOM 0 HG21 THR A 6 37.667 23.269 -11.715 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.735 23.955 -13.355 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.161 23.661 -12.578 1.00 0.00 H new ATOM 107 N ILE A 7 37.845 21.150 -16.635 1.00 0.00 N ATOM 108 CA ILE A 7 38.630 20.291 -17.567 1.00 0.00 C ATOM 109 C ILE A 7 40.105 20.374 -16.986 1.00 0.00 C ATOM 110 O ILE A 7 40.647 21.478 -17.123 1.00 0.00 O ATOM 111 CB ILE A 7 38.468 20.615 -19.108 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.019 20.851 -19.672 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.235 19.584 -20.005 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.933 19.771 -19.593 1.00 0.00 C ATOM 0 H ILE A 7 37.802 22.127 -16.926 1.00 0.00 H new ATOM 0 HA ILE A 7 38.260 19.266 -17.589 1.00 0.00 H new ATOM 0 HB ILE A 7 38.925 21.603 -19.167 1.00 0.00 H new ATOM 0 HG12 ILE A 7 36.624 21.732 -19.166 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.129 21.110 -20.725 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.098 19.843 -21.055 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.297 19.609 -19.761 1.00 0.00 H new ATOM 0 HG23 ILE A 7 38.844 18.583 -19.824 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.013 20.147 -20.041 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.263 18.883 -20.132 1.00 0.00 H new ATOM 0 HD13 ILE A 7 35.750 19.515 -18.549 1.00 0.00 H new ATOM 140 N SER A 9 41.888 21.675 -14.337 1.00 0.00 N ATOM 141 CA SER A 9 41.426 22.669 -13.317 1.00 0.00 C ATOM 142 C SER A 9 40.741 23.933 -13.958 1.00 0.00 C ATOM 143 O SER A 9 40.560 24.953 -13.275 1.00 0.00 O ATOM 144 CB SER A 9 42.613 23.056 -12.410 1.00 0.00 C ATOM 145 OG SER A 9 43.627 23.699 -13.171 1.00 0.00 O ATOM 0 HA SER A 9 40.650 22.198 -12.713 1.00 0.00 H new ATOM 0 HB2 SER A 9 42.271 23.718 -11.615 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.019 22.165 -11.931 1.00 0.00 H new ATOM 0 HG SER A 9 43.599 23.373 -14.095 1.00 0.00 H new ATOM 151 N TYR A 10 40.334 23.854 -15.250 1.00 0.00 N ATOM 152 CA TYR A 10 39.879 25.009 -16.058 1.00 0.00 C ATOM 153 C TYR A 10 38.337 24.957 -16.048 1.00 0.00 C ATOM 154 O TYR A 10 37.761 24.067 -16.687 1.00 0.00 O ATOM 155 CB TYR A 10 40.446 24.904 -17.511 1.00 0.00 C ATOM 156 CG TYR A 10 40.476 26.258 -18.254 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.339 26.756 -18.883 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.645 27.011 -18.282 1.00 0.00 C ATOM 159 CE1 TYR A 10 39.370 27.976 -19.526 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.669 28.231 -18.929 1.00 0.00 C ATOM 161 CZ TYR A 10 40.536 28.712 -19.553 1.00 0.00 C ATOM 162 OH TYR A 10 40.565 29.927 -20.185 1.00 0.00 O ATOM 0 H TYR A 10 40.313 22.974 -15.765 1.00 0.00 H new ATOM 0 HA TYR A 10 40.233 25.956 -15.652 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.456 24.497 -17.471 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.840 24.198 -18.080 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.424 26.182 -18.868 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.536 26.641 -17.797 1.00 0.00 H new ATOM 0 HE1 TYR A 10 38.481 28.355 -20.008 1.00 0.00 H new ATOM 0 HE2 TYR A 10 42.579 28.812 -18.947 1.00 0.00 H new ATOM 0 HH TYR A 10 41.462 30.314 -20.110 1.00 0.00 H new ATOM 172 N THR A 11 37.674 25.883 -15.316 1.00 0.00 N ATOM 173 CA THR A 11 36.210 25.812 -15.048 1.00 0.00 C ATOM 174 C THR A 11 35.458 26.423 -16.268 1.00 0.00 C ATOM 175 O THR A 11 35.707 27.579 -16.625 1.00 0.00 O ATOM 176 CB THR A 11 35.844 26.538 -13.711 1.00 0.00 C ATOM 177 OG1 THR A 11 36.827 26.320 -12.703 1.00 0.00 O ATOM 178 CG2 THR A 11 34.496 26.146 -13.078 1.00 0.00 C ATOM 0 H THR A 11 38.129 26.694 -14.897 1.00 0.00 H new ATOM 0 HA THR A 11 35.904 24.773 -14.923 1.00 0.00 H new ATOM 0 HB THR A 11 35.786 27.580 -14.027 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.565 26.790 -11.884 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.348 26.711 -12.158 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.688 26.370 -13.775 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.496 25.079 -12.853 1.00 0.00 H new ATOM 186 N PHE A 12 34.545 25.621 -16.837 1.00 0.00 N ATOM 187 CA PHE A 12 33.598 26.057 -17.893 1.00 0.00 C ATOM 188 C PHE A 12 32.178 25.804 -17.308 1.00 0.00 C ATOM 189 O PHE A 12 31.938 24.757 -16.690 1.00 0.00 O ATOM 190 CB PHE A 12 33.768 25.214 -19.180 1.00 0.00 C ATOM 191 CG PHE A 12 35.115 25.190 -19.944 1.00 0.00 C ATOM 192 CD1 PHE A 12 36.171 24.429 -19.451 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.227 25.747 -21.214 1.00 0.00 C ATOM 194 CE1 PHE A 12 37.289 24.206 -20.225 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.348 25.509 -21.986 1.00 0.00 C ATOM 196 CZ PHE A 12 37.368 24.719 -21.497 1.00 0.00 C ATOM 0 H PHE A 12 34.437 24.640 -16.579 1.00 0.00 H new ATOM 0 HA PHE A 12 33.769 27.100 -18.160 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.530 24.183 -18.920 1.00 0.00 H new ATOM 0 HB3 PHE A 12 33.007 25.549 -19.885 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.114 24.011 -18.457 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.433 26.369 -21.599 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.108 23.624 -19.829 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.426 25.942 -22.973 1.00 0.00 H new ATOM 0 HZ PHE A 12 38.228 24.504 -22.114 1.00 0.00 H new ATOM 206 N ARG A 13 31.247 26.748 -17.530 1.00 0.00 N ATOM 207 CA ARG A 13 29.908 26.742 -16.855 1.00 0.00 C ATOM 208 C ARG A 13 28.853 27.224 -17.885 1.00 0.00 C ATOM 209 O ARG A 13 29.032 28.306 -18.460 1.00 0.00 O ATOM 210 CB ARG A 13 29.832 27.632 -15.579 1.00 0.00 C ATOM 211 CG ARG A 13 30.853 27.341 -14.447 1.00 0.00 C ATOM 212 CD ARG A 13 30.636 28.165 -13.173 1.00 0.00 C ATOM 213 NE ARG A 13 31.669 27.821 -12.163 1.00 0.00 N ATOM 214 CZ ARG A 13 31.920 28.490 -11.008 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.278 29.584 -10.571 1.00 0.00 N ATOM 216 NH2 ARG A 13 32.887 28.019 -10.243 1.00 0.00 N ATOM 0 H ARG A 13 31.383 27.531 -18.169 1.00 0.00 H new ATOM 0 HA ARG A 13 29.719 25.723 -16.516 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.954 28.671 -15.885 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.830 27.538 -15.161 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.804 26.282 -14.193 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.858 27.533 -14.823 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.683 29.229 -13.406 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.642 27.971 -12.769 1.00 0.00 H new ATOM 0 HE ARG A 13 32.246 27.002 -12.356 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.523 29.987 -11.125 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.545 30.012 -9.685 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.406 27.189 -10.530 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.115 28.485 -9.365 1.00 0.00 H new ATOM 230 N GLY A 14 27.768 26.439 -18.083 1.00 0.00 N ATOM 231 CA GLY A 14 26.678 26.801 -19.026 1.00 0.00 C ATOM 232 C GLY A 14 25.319 26.040 -18.822 1.00 0.00 C ATOM 233 O GLY A 14 25.107 25.660 -17.664 1.00 0.00 O ATOM 0 H GLY A 14 27.622 25.551 -17.603 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.490 27.871 -18.941 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.026 26.618 -20.042 1.00 0.00 H new ATOM 237 N PRO A 15 24.355 25.801 -19.800 1.00 0.00 N ATOM 238 CA PRO A 15 22.999 25.214 -19.498 1.00 0.00 C ATOM 239 C PRO A 15 22.727 23.749 -20.021 1.00 0.00 C ATOM 240 O PRO A 15 21.696 23.435 -20.633 1.00 0.00 O ATOM 241 CB PRO A 15 22.168 26.307 -20.197 1.00 0.00 C ATOM 242 CG PRO A 15 22.999 26.879 -21.362 1.00 0.00 C ATOM 243 CD PRO A 15 24.384 26.247 -21.222 1.00 0.00 C ATOM 0 HA PRO A 15 22.798 25.031 -18.442 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.231 25.892 -20.568 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.910 27.097 -19.491 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.550 26.631 -22.324 1.00 0.00 H new ATOM 0 HG3 PRO A 15 23.056 27.966 -21.307 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.529 25.415 -21.911 1.00 0.00 H new ATOM 0 HD3 PRO A 15 25.184 26.962 -21.413 1.00 0.00 H new ATOM 251 N GLY A 16 23.734 22.914 -19.762 1.00 0.00 N ATOM 252 CA GLY A 16 23.894 21.586 -20.377 1.00 0.00 C ATOM 253 C GLY A 16 24.431 20.530 -19.394 1.00 0.00 C ATOM 254 O GLY A 16 25.018 20.878 -18.363 1.00 0.00 O ATOM 0 H GLY A 16 24.480 23.143 -19.105 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.932 21.254 -20.768 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.574 21.664 -21.225 1.00 0.00 H new ATOM 258 N CYS A 17 24.237 19.233 -19.735 1.00 0.00 N ATOM 259 CA CYS A 17 24.880 18.082 -19.032 1.00 0.00 C ATOM 260 C CYS A 17 25.165 16.978 -20.136 1.00 0.00 C ATOM 261 O CYS A 17 24.383 16.016 -20.193 1.00 0.00 O ATOM 262 CB CYS A 17 24.062 17.600 -17.807 1.00 0.00 C ATOM 263 SG CYS A 17 24.839 16.163 -17.041 1.00 0.00 S ATOM 0 H CYS A 17 23.631 18.949 -20.505 1.00 0.00 H new ATOM 0 HA CYS A 17 25.827 18.369 -18.575 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.981 18.407 -17.078 1.00 0.00 H new ATOM 0 HB3 CYS A 17 23.048 17.348 -18.118 1.00 0.00 H new ATOM 268 N PRO A 18 26.229 17.033 -21.022 1.00 0.00 N ATOM 269 CA PRO A 18 26.574 15.929 -21.963 1.00 0.00 C ATOM 270 C PRO A 18 27.420 14.794 -21.286 1.00 0.00 C ATOM 271 O PRO A 18 27.852 14.946 -20.135 1.00 0.00 O ATOM 272 CB PRO A 18 27.257 16.736 -23.094 1.00 0.00 C ATOM 273 CG PRO A 18 27.968 17.922 -22.448 1.00 0.00 C ATOM 274 CD PRO A 18 27.129 18.198 -21.208 1.00 0.00 C ATOM 0 HA PRO A 18 25.741 15.330 -22.332 1.00 0.00 H new ATOM 0 HB2 PRO A 18 27.968 16.111 -23.635 1.00 0.00 H new ATOM 0 HB3 PRO A 18 26.519 17.080 -23.819 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.000 17.682 -22.191 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.998 18.785 -23.114 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.766 18.336 -20.335 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.552 19.115 -21.329 1.00 0.00 H new ATOM 282 N THR A 19 27.688 13.685 -22.024 1.00 0.00 N ATOM 283 CA THR A 19 28.641 12.617 -21.613 1.00 0.00 C ATOM 284 C THR A 19 30.094 13.121 -21.854 1.00 0.00 C ATOM 285 O THR A 19 30.429 13.566 -22.958 1.00 0.00 O ATOM 286 CB THR A 19 28.408 11.291 -22.385 1.00 0.00 C ATOM 287 OG1 THR A 19 28.291 11.527 -23.783 1.00 0.00 O ATOM 288 CG2 THR A 19 27.220 10.435 -21.914 1.00 0.00 C ATOM 0 H THR A 19 27.247 13.505 -22.926 1.00 0.00 H new ATOM 0 HA THR A 19 28.478 12.405 -20.556 1.00 0.00 H new ATOM 0 HB THR A 19 29.299 10.705 -22.159 1.00 0.00 H new ATOM 0 HG1 THR A 19 28.928 12.222 -24.052 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.155 9.535 -22.525 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.364 10.155 -20.870 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.298 11.007 -22.012 1.00 0.00 H new ATOM 296 N LEU A 20 30.893 13.043 -20.780 1.00 0.00 N ATOM 297 CA LEU A 20 32.240 13.675 -20.682 1.00 0.00 C ATOM 298 C LEU A 20 33.284 12.630 -20.204 1.00 0.00 C ATOM 299 O LEU A 20 33.007 11.820 -19.311 1.00 0.00 O ATOM 300 CB LEU A 20 32.169 14.923 -19.719 1.00 0.00 C ATOM 301 CG LEU A 20 31.644 16.286 -20.323 1.00 0.00 C ATOM 302 CD1 LEU A 20 31.085 17.246 -19.245 1.00 0.00 C ATOM 303 CD2 LEU A 20 32.697 17.049 -21.182 1.00 0.00 C ATOM 0 H LEU A 20 30.628 12.534 -19.936 1.00 0.00 H new ATOM 0 HA LEU A 20 32.558 14.027 -21.663 1.00 0.00 H new ATOM 0 HB2 LEU A 20 31.529 14.661 -18.876 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.168 15.096 -19.319 1.00 0.00 H new ATOM 0 HG LEU A 20 30.834 15.976 -20.983 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.740 18.165 -19.720 1.00 0.00 H new ATOM 0 HD12 LEU A 20 30.252 16.769 -18.729 1.00 0.00 H new ATOM 0 HD13 LEU A 20 31.869 17.482 -18.526 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.258 17.973 -21.559 1.00 0.00 H new ATOM 0 HD22 LEU A 20 33.566 17.284 -20.568 1.00 0.00 H new ATOM 0 HD23 LEU A 20 33.004 16.424 -22.021 1.00 0.00 H new ATOM 315 N LYS A 21 34.499 12.720 -20.792 1.00 0.00 N ATOM 316 CA LYS A 21 35.613 11.760 -20.611 1.00 0.00 C ATOM 317 C LYS A 21 36.096 11.472 -19.129 1.00 0.00 C ATOM 318 O LYS A 21 35.796 12.341 -18.300 1.00 0.00 O ATOM 319 CB LYS A 21 36.811 12.201 -21.534 1.00 0.00 C ATOM 320 CG LYS A 21 36.831 11.760 -23.022 1.00 0.00 C ATOM 321 CD LYS A 21 35.834 12.477 -23.964 1.00 0.00 C ATOM 322 CE LYS A 21 35.926 12.136 -25.464 1.00 0.00 C ATOM 323 NZ LYS A 21 35.302 10.846 -25.826 1.00 0.00 N ATOM 0 H LYS A 21 34.739 13.484 -21.424 1.00 0.00 H new ATOM 0 HA LYS A 21 35.207 10.792 -20.905 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.854 13.290 -21.515 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.730 11.838 -21.073 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.838 11.912 -23.410 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.632 10.689 -23.064 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.823 12.249 -23.625 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.973 13.552 -23.851 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.450 12.932 -26.037 1.00 0.00 H new ATOM 0 HE3 LYS A 21 36.975 12.116 -25.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.404 10.686 -26.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.770 10.076 -25.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.292 10.867 -25.577 1.00 0.00 H new ATOM 337 N PRO A 22 36.824 10.352 -18.734 1.00 0.00 N ATOM 338 CA PRO A 22 37.203 10.089 -17.320 1.00 0.00 C ATOM 339 C PRO A 22 38.310 11.049 -16.789 1.00 0.00 C ATOM 340 O PRO A 22 39.221 11.416 -17.540 1.00 0.00 O ATOM 341 CB PRO A 22 37.621 8.608 -17.337 1.00 0.00 C ATOM 342 CG PRO A 22 38.082 8.301 -18.762 1.00 0.00 C ATOM 343 CD PRO A 22 37.225 9.224 -19.620 1.00 0.00 C ATOM 0 HA PRO A 22 36.387 10.279 -16.623 1.00 0.00 H new ATOM 0 HB2 PRO A 22 38.423 8.423 -16.622 1.00 0.00 H new ATOM 0 HB3 PRO A 22 36.787 7.967 -17.053 1.00 0.00 H new ATOM 0 HG2 PRO A 22 39.145 8.504 -18.892 1.00 0.00 H new ATOM 0 HG3 PRO A 22 37.924 7.253 -19.018 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.784 9.585 -20.483 1.00 0.00 H new ATOM 0 HD3 PRO A 22 36.350 8.699 -20.004 1.00 0.00 H new ATOM 361 N ILE A 24 37.384 14.305 -15.465 1.00 0.00 N ATOM 362 CA ILE A 24 36.846 15.701 -15.463 1.00 0.00 C ATOM 363 C ILE A 24 35.882 15.667 -14.227 1.00 0.00 C ATOM 364 O ILE A 24 35.010 14.790 -14.135 1.00 0.00 O ATOM 365 CB ILE A 24 36.150 16.140 -16.809 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.070 16.048 -18.096 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.508 17.583 -16.732 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.359 15.949 -19.454 1.00 0.00 C ATOM 0 HA ILE A 24 37.626 16.459 -15.389 1.00 0.00 H new ATOM 0 HB ILE A 24 35.359 15.399 -16.924 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.716 16.926 -18.115 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.718 15.178 -17.988 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.045 17.827 -17.688 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.752 17.603 -15.947 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.284 18.315 -16.507 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.101 15.892 -20.250 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.736 15.055 -19.474 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.734 16.830 -19.603 1.00 0.00 H new ATOM 380 N THR A 25 35.990 16.695 -13.360 1.00 0.00 N ATOM 381 CA THR A 25 35.070 16.893 -12.203 1.00 0.00 C ATOM 382 C THR A 25 33.810 17.694 -12.703 1.00 0.00 C ATOM 383 O THR A 25 33.747 18.930 -12.711 1.00 0.00 O ATOM 384 CB THR A 25 35.830 17.553 -11.047 1.00 0.00 C ATOM 385 OG1 THR A 25 37.134 17.008 -10.858 1.00 0.00 O ATOM 386 CG2 THR A 25 35.166 17.600 -9.658 1.00 0.00 C ATOM 0 H THR A 25 36.711 17.412 -13.435 1.00 0.00 H new ATOM 0 HA THR A 25 34.703 15.947 -11.805 1.00 0.00 H new ATOM 0 HB THR A 25 35.846 18.579 -11.414 1.00 0.00 H new ATOM 0 HG1 THR A 25 37.574 17.465 -10.111 1.00 0.00 H new ATOM 0 HG21 THR A 25 35.832 18.098 -8.953 1.00 0.00 H new ATOM 0 HG22 THR A 25 34.227 18.151 -9.722 1.00 0.00 H new ATOM 0 HG23 THR A 25 34.968 16.585 -9.315 1.00 0.00 H new ATOM 394 N VAL A 26 32.851 16.874 -13.096 1.00 0.00 N ATOM 395 CA VAL A 26 31.594 17.262 -13.797 1.00 0.00 C ATOM 396 C VAL A 26 30.526 17.171 -12.654 1.00 0.00 C ATOM 397 O VAL A 26 30.353 16.099 -12.057 1.00 0.00 O ATOM 398 CB VAL A 26 31.282 16.338 -15.043 1.00 0.00 C ATOM 399 CG1 VAL A 26 29.997 16.754 -15.830 1.00 0.00 C ATOM 400 CG2 VAL A 26 32.416 16.171 -16.093 1.00 0.00 C ATOM 0 H VAL A 26 32.910 15.868 -12.938 1.00 0.00 H new ATOM 0 HA VAL A 26 31.633 18.253 -14.250 1.00 0.00 H new ATOM 0 HB VAL A 26 31.147 15.381 -14.539 1.00 0.00 H new ATOM 0 HG11 VAL A 26 29.849 16.075 -16.669 1.00 0.00 H new ATOM 0 HG12 VAL A 26 29.133 16.706 -15.167 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.112 17.772 -16.203 1.00 0.00 H new ATOM 0 HG21 VAL A 26 32.076 15.515 -16.895 1.00 0.00 H new ATOM 0 HG22 VAL A 26 32.675 17.146 -16.507 1.00 0.00 H new ATOM 0 HG23 VAL A 26 33.293 15.735 -15.615 1.00 0.00 H new ATOM 410 N ARG A 27 29.819 18.291 -12.399 1.00 0.00 N ATOM 411 CA ARG A 27 28.760 18.383 -11.362 1.00 0.00 C ATOM 412 C ARG A 27 27.516 18.915 -12.131 1.00 0.00 C ATOM 413 O ARG A 27 27.354 20.130 -12.307 1.00 0.00 O ATOM 414 CB ARG A 27 29.290 19.272 -10.199 1.00 0.00 C ATOM 415 CG ARG A 27 28.417 19.314 -8.917 1.00 0.00 C ATOM 416 CD ARG A 27 28.929 20.212 -7.772 1.00 0.00 C ATOM 417 NE ARG A 27 28.650 21.662 -7.978 1.00 0.00 N ATOM 418 CZ ARG A 27 29.153 22.690 -7.247 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.993 22.584 -6.206 1.00 0.00 N ATOM 420 NH2 ARG A 27 28.781 23.908 -7.592 1.00 0.00 N ATOM 0 H ARG A 27 29.964 19.164 -12.907 1.00 0.00 H new ATOM 0 HA ARG A 27 28.481 17.449 -10.873 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.285 18.921 -9.925 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.403 20.291 -10.570 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.418 19.649 -9.194 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.318 18.297 -8.537 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.469 19.892 -6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 27 30.004 20.070 -7.663 1.00 0.00 H new ATOM 0 HE ARG A 27 28.020 21.906 -8.742 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.311 21.665 -5.899 1.00 0.00 H new ATOM 0 HH12 ARG A 27 30.314 23.423 -5.722 1.00 0.00 H new ATOM 0 HH21 ARG A 27 28.143 24.044 -8.376 1.00 0.00 H new ATOM 0 HH22 ARG A 27 29.131 24.714 -7.074 1.00 0.00 H new ATOM 434 N CYS A 28 26.658 17.968 -12.577 1.00 0.00 N ATOM 435 CA CYS A 28 25.421 18.257 -13.347 1.00 0.00 C ATOM 436 C CYS A 28 24.294 18.786 -12.428 1.00 0.00 C ATOM 437 O CYS A 28 23.995 18.187 -11.392 1.00 0.00 O ATOM 438 CB CYS A 28 24.958 16.994 -14.087 1.00 0.00 C ATOM 439 SG CYS A 28 26.004 16.757 -15.530 1.00 0.00 S ATOM 0 H CYS A 28 26.804 16.972 -12.412 1.00 0.00 H new ATOM 0 HA CYS A 28 25.648 19.036 -14.074 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.019 16.127 -13.429 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.915 17.093 -14.388 1.00 0.00 H new