USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 215 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.176 USER MOD Single : A 9 SER OG : rot 32:sc= 0.0478 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.091 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 20.790 17.700 -9.458 1.00 0.00 N ATOM 2 CA SER A 1 21.886 18.414 -10.139 1.00 0.00 C ATOM 3 C SER A 1 23.200 17.624 -9.964 1.00 0.00 C ATOM 4 O SER A 1 23.564 17.273 -8.834 1.00 0.00 O ATOM 5 CB SER A 1 22.030 19.820 -9.546 1.00 0.00 C ATOM 6 OG SER A 1 20.848 20.578 -9.769 1.00 0.00 O ATOM 0 H1 SER A 1 19.904 18.231 -9.575 1.00 0.00 H new ATOM 0 H2 SER A 1 20.683 16.752 -9.873 1.00 0.00 H new ATOM 0 H3 SER A 1 21.009 17.612 -8.445 1.00 0.00 H new ATOM 0 HA SER A 1 21.662 18.501 -11.202 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.229 19.751 -8.476 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.884 20.326 -9.997 1.00 0.00 H new ATOM 0 HG SER A 1 20.955 21.472 -9.383 1.00 0.00 H new ATOM 14 N LYS A 2 23.894 17.364 -11.094 1.00 0.00 N ATOM 15 CA LYS A 2 25.221 16.690 -11.122 1.00 0.00 C ATOM 16 C LYS A 2 25.911 17.332 -12.357 1.00 0.00 C ATOM 17 O LYS A 2 25.579 17.010 -13.506 1.00 0.00 O ATOM 18 CB LYS A 2 25.153 15.135 -11.241 1.00 0.00 C ATOM 19 CG LYS A 2 24.723 14.370 -9.965 1.00 0.00 C ATOM 20 CD LYS A 2 24.647 12.834 -10.138 1.00 0.00 C ATOM 21 CE LYS A 2 24.228 12.038 -8.884 1.00 0.00 C ATOM 22 NZ LYS A 2 22.772 12.046 -8.626 1.00 0.00 N ATOM 0 H LYS A 2 23.551 17.616 -12.021 1.00 0.00 H new ATOM 0 HA LYS A 2 25.760 16.833 -10.186 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.458 14.883 -12.042 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.135 14.771 -11.544 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.426 14.599 -9.164 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.747 14.737 -9.647 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.942 12.612 -10.939 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.623 12.475 -10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.562 11.006 -8.993 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.743 12.450 -8.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.568 11.492 -7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.449 13.025 -8.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 22.274 11.626 -9.437 1.00 0.00 H new ATOM 36 N TYR A 3 26.830 18.280 -12.083 1.00 0.00 N ATOM 37 CA TYR A 3 27.564 19.061 -13.118 1.00 0.00 C ATOM 38 C TYR A 3 28.805 18.290 -13.667 1.00 0.00 C ATOM 39 O TYR A 3 29.468 17.584 -12.901 1.00 0.00 O ATOM 40 CB TYR A 3 27.910 20.476 -12.560 1.00 0.00 C ATOM 41 CG TYR A 3 28.938 20.609 -11.403 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.301 20.497 -11.657 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.516 20.829 -10.099 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.217 20.596 -10.630 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.438 20.923 -9.074 1.00 0.00 C ATOM 46 CZ TYR A 3 30.787 20.810 -9.339 1.00 0.00 C ATOM 47 OH TYR A 3 31.696 20.900 -8.318 1.00 0.00 O ATOM 0 H TYR A 3 27.091 18.533 -11.130 1.00 0.00 H new ATOM 0 HA TYR A 3 26.916 19.198 -13.984 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.276 21.076 -13.393 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.979 20.932 -12.224 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.645 20.331 -12.667 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.462 20.927 -9.885 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.273 20.506 -10.839 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.101 21.086 -8.061 1.00 0.00 H new ATOM 0 HH TYR A 3 31.224 21.053 -7.473 1.00 0.00 H new ATOM 57 N GLU A 4 29.102 18.464 -14.976 1.00 0.00 N ATOM 58 CA GLU A 4 30.359 18.009 -15.632 1.00 0.00 C ATOM 59 C GLU A 4 30.701 19.205 -16.566 1.00 0.00 C ATOM 60 O GLU A 4 29.994 19.409 -17.563 1.00 0.00 O ATOM 61 CB GLU A 4 30.125 16.645 -16.350 1.00 0.00 C ATOM 62 CG GLU A 4 31.321 15.990 -17.076 1.00 0.00 C ATOM 63 CD GLU A 4 30.929 14.682 -17.753 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.816 14.559 -18.972 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.720 13.675 -16.847 1.00 0.00 O ATOM 0 H GLU A 4 28.466 18.933 -15.621 1.00 0.00 H new ATOM 0 HA GLU A 4 31.193 17.794 -14.964 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.757 15.937 -15.608 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.328 16.785 -17.080 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.715 16.681 -17.822 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.121 15.802 -16.360 1.00 0.00 H new ATOM 73 N TYR A 5 31.772 19.966 -16.236 1.00 0.00 N ATOM 74 CA TYR A 5 32.249 21.099 -17.087 1.00 0.00 C ATOM 75 C TYR A 5 33.763 21.002 -17.373 1.00 0.00 C ATOM 76 O TYR A 5 34.572 21.185 -16.459 1.00 0.00 O ATOM 77 CB TYR A 5 31.841 22.480 -16.547 1.00 0.00 C ATOM 78 CG TYR A 5 32.326 22.990 -15.170 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.615 22.677 -14.017 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.394 23.877 -15.079 1.00 0.00 C ATOM 81 CE1 TYR A 5 31.975 23.229 -12.803 1.00 0.00 C ATOM 82 CE2 TYR A 5 33.754 24.418 -13.861 1.00 0.00 C ATOM 83 CZ TYR A 5 33.046 24.094 -12.723 1.00 0.00 C ATOM 84 OH TYR A 5 33.392 24.647 -11.518 1.00 0.00 O ATOM 0 H TYR A 5 32.325 19.822 -15.391 1.00 0.00 H new ATOM 0 HA TYR A 5 31.734 20.998 -18.042 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.160 23.215 -17.286 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.751 22.501 -16.526 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.776 21.998 -14.071 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.946 24.144 -15.968 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.415 22.982 -11.913 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.592 25.096 -13.799 1.00 0.00 H new ATOM 0 HH TYR A 5 34.169 25.232 -11.638 1.00 0.00 H new ATOM 94 N THR A 6 34.113 20.727 -18.650 1.00 0.00 N ATOM 95 CA THR A 6 35.495 20.415 -19.084 1.00 0.00 C ATOM 96 C THR A 6 36.093 21.741 -19.627 1.00 0.00 C ATOM 97 O THR A 6 35.793 22.148 -20.757 1.00 0.00 O ATOM 98 CB THR A 6 35.450 19.235 -20.112 1.00 0.00 C ATOM 99 OG1 THR A 6 34.540 18.216 -19.704 1.00 0.00 O ATOM 100 CG2 THR A 6 36.786 18.516 -20.347 1.00 0.00 C ATOM 0 H THR A 6 33.439 20.715 -19.415 1.00 0.00 H new ATOM 0 HA THR A 6 36.144 20.065 -18.281 1.00 0.00 H new ATOM 0 HB THR A 6 35.146 19.735 -21.032 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.536 17.496 -20.369 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.646 17.717 -21.075 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.520 19.227 -20.726 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.142 18.093 -19.408 1.00 0.00 H new ATOM 108 N VAL A 7 36.918 22.394 -18.781 1.00 0.00 N ATOM 109 CA VAL A 7 37.605 23.683 -19.123 1.00 0.00 C ATOM 110 C VAL A 7 39.084 23.229 -19.445 1.00 0.00 C ATOM 111 O VAL A 7 39.724 22.885 -18.442 1.00 0.00 O ATOM 112 CB VAL A 7 37.384 24.814 -18.034 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.263 26.092 -18.198 1.00 0.00 C ATOM 114 CG2 VAL A 7 35.900 25.286 -17.898 1.00 0.00 C ATOM 0 H VAL A 7 37.134 22.055 -17.844 1.00 0.00 H new ATOM 0 HA VAL A 7 37.194 24.208 -19.985 1.00 0.00 H new ATOM 0 HB VAL A 7 37.700 24.291 -17.131 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.030 26.798 -17.401 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.317 25.818 -18.144 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.057 26.554 -19.164 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.833 26.060 -17.133 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.557 25.687 -18.852 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.274 24.440 -17.614 1.00 0.00 H new ATOM 138 N SER A 9 42.171 20.475 -20.382 1.00 0.00 N ATOM 139 CA SER A 9 42.294 19.079 -19.876 1.00 0.00 C ATOM 140 C SER A 9 41.962 18.973 -18.336 1.00 0.00 C ATOM 141 O SER A 9 42.696 18.315 -17.582 1.00 0.00 O ATOM 142 CB SER A 9 43.704 18.585 -20.258 1.00 0.00 C ATOM 143 OG SER A 9 43.860 18.524 -21.670 1.00 0.00 O ATOM 0 HA SER A 9 41.554 18.425 -20.338 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.454 19.253 -19.835 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.876 17.599 -19.827 1.00 0.00 H new ATOM 0 HG SER A 9 43.318 19.224 -22.090 1.00 0.00 H new ATOM 149 N TYR A 10 40.837 19.596 -17.859 1.00 0.00 N ATOM 150 CA TYR A 10 40.457 19.626 -16.422 1.00 0.00 C ATOM 151 C TYR A 10 38.910 19.545 -16.421 1.00 0.00 C ATOM 152 O TYR A 10 38.213 20.542 -16.648 1.00 0.00 O ATOM 153 CB TYR A 10 41.027 20.881 -15.670 1.00 0.00 C ATOM 154 CG TYR A 10 41.703 20.568 -14.317 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.964 20.555 -13.140 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.060 20.262 -14.264 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.571 20.239 -11.941 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.660 19.947 -13.062 1.00 0.00 C ATOM 159 CZ TYR A 10 42.916 19.935 -11.900 1.00 0.00 C ATOM 160 OH TYR A 10 43.512 19.618 -10.708 1.00 0.00 O ATOM 0 H TYR A 10 40.177 20.086 -18.463 1.00 0.00 H new ATOM 0 HA TYR A 10 40.891 18.795 -15.865 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.751 21.378 -16.316 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.214 21.587 -15.500 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.911 20.793 -13.163 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.647 20.271 -15.170 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.990 20.230 -11.031 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.713 19.710 -13.031 1.00 0.00 H new ATOM 0 HH TYR A 10 44.462 19.430 -10.857 1.00 0.00 H new ATOM 170 N THR A 11 38.419 18.316 -16.178 1.00 0.00 N ATOM 171 CA THR A 11 36.973 17.956 -16.190 1.00 0.00 C ATOM 172 C THR A 11 36.449 18.234 -14.752 1.00 0.00 C ATOM 173 O THR A 11 36.837 17.506 -13.829 1.00 0.00 O ATOM 174 CB THR A 11 36.795 16.480 -16.678 1.00 0.00 C ATOM 175 OG1 THR A 11 37.582 16.235 -17.840 1.00 0.00 O ATOM 176 CG2 THR A 11 35.361 16.061 -17.058 1.00 0.00 C ATOM 0 H THR A 11 39.022 17.522 -15.962 1.00 0.00 H new ATOM 0 HA THR A 11 36.385 18.548 -16.892 1.00 0.00 H new ATOM 0 HB THR A 11 37.101 15.900 -15.807 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.459 15.307 -18.129 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.360 15.020 -17.381 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.708 16.174 -16.193 1.00 0.00 H new ATOM 0 HG23 THR A 11 35.000 16.693 -17.870 1.00 0.00 H new ATOM 184 N PHE A 12 35.623 19.300 -14.577 1.00 0.00 N ATOM 185 CA PHE A 12 35.141 19.730 -13.235 1.00 0.00 C ATOM 186 C PHE A 12 33.786 19.017 -12.993 1.00 0.00 C ATOM 187 O PHE A 12 32.749 19.429 -13.531 1.00 0.00 O ATOM 188 CB PHE A 12 35.019 21.273 -13.148 1.00 0.00 C ATOM 189 CG PHE A 12 36.350 22.049 -13.088 1.00 0.00 C ATOM 190 CD1 PHE A 12 36.952 22.328 -11.866 1.00 0.00 C ATOM 191 CD2 PHE A 12 36.961 22.489 -14.257 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.132 23.040 -11.815 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.142 23.201 -14.198 1.00 0.00 C ATOM 194 CZ PHE A 12 38.728 23.477 -12.980 1.00 0.00 C ATOM 0 H PHE A 12 35.278 19.876 -15.345 1.00 0.00 H new ATOM 0 HA PHE A 12 35.852 19.451 -12.457 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.455 21.623 -14.012 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.434 21.523 -12.263 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.492 21.985 -10.951 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.510 22.273 -15.214 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.590 23.256 -10.861 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.609 23.544 -15.109 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.652 24.034 -12.938 1.00 0.00 H new ATOM 204 N ARG A 13 33.839 17.919 -12.213 1.00 0.00 N ATOM 205 CA ARG A 13 32.657 17.061 -11.909 1.00 0.00 C ATOM 206 C ARG A 13 32.370 17.172 -10.386 1.00 0.00 C ATOM 207 O ARG A 13 33.299 17.033 -9.578 1.00 0.00 O ATOM 208 CB ARG A 13 32.900 15.561 -12.251 1.00 0.00 C ATOM 209 CG ARG A 13 32.993 15.209 -13.750 1.00 0.00 C ATOM 210 CD ARG A 13 33.193 13.720 -14.054 1.00 0.00 C ATOM 211 NE ARG A 13 33.318 13.510 -15.519 1.00 0.00 N ATOM 212 CZ ARG A 13 33.399 12.313 -16.156 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.380 11.104 -15.575 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.506 12.343 -17.471 1.00 0.00 N ATOM 0 H ARG A 13 34.699 17.595 -11.772 1.00 0.00 H new ATOM 0 HA ARG A 13 31.822 17.407 -12.518 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.824 15.245 -11.767 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.093 14.975 -11.811 1.00 0.00 H new ATOM 0 HG2 ARG A 13 32.082 15.546 -14.244 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.819 15.768 -14.189 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.087 13.355 -13.549 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.351 13.146 -13.667 1.00 0.00 H new ATOM 0 HE ARG A 13 33.346 14.346 -16.103 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.298 11.027 -14.561 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.447 10.262 -16.147 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.525 13.237 -17.961 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.570 11.472 -17.997 1.00 0.00 H new ATOM 228 N GLY A 14 31.085 17.364 -10.030 1.00 0.00 N ATOM 229 CA GLY A 14 30.647 17.410 -8.616 1.00 0.00 C ATOM 230 C GLY A 14 29.112 17.661 -8.377 1.00 0.00 C ATOM 231 O GLY A 14 28.470 18.003 -9.379 1.00 0.00 O ATOM 0 H GLY A 14 30.328 17.490 -10.702 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.919 16.467 -8.141 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.207 18.196 -8.108 1.00 0.00 H new ATOM 235 N PRO A 15 28.458 17.568 -7.153 1.00 0.00 N ATOM 236 CA PRO A 15 27.022 17.926 -6.987 1.00 0.00 C ATOM 237 C PRO A 15 26.788 19.461 -6.805 1.00 0.00 C ATOM 238 O PRO A 15 27.641 20.152 -6.234 1.00 0.00 O ATOM 239 CB PRO A 15 26.610 17.079 -5.772 1.00 0.00 C ATOM 240 CG PRO A 15 27.855 16.947 -4.897 1.00 0.00 C ATOM 241 CD PRO A 15 29.003 16.961 -5.903 1.00 0.00 C ATOM 0 HA PRO A 15 26.416 17.715 -7.868 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.798 17.556 -5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.250 16.099 -6.086 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.935 17.769 -4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.841 16.024 -4.317 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.845 17.541 -5.524 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.369 15.951 -6.089 1.00 0.00 H new ATOM 249 N GLY A 16 25.616 19.940 -7.274 1.00 0.00 N ATOM 250 CA GLY A 16 25.153 21.338 -7.080 1.00 0.00 C ATOM 251 C GLY A 16 25.842 22.317 -8.047 1.00 0.00 C ATOM 252 O GLY A 16 27.073 22.393 -8.007 1.00 0.00 O ATOM 0 H GLY A 16 24.958 19.367 -7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.074 21.385 -7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.350 21.645 -6.053 1.00 0.00 H new ATOM 256 N CYS A 17 25.064 23.055 -8.873 1.00 0.00 N ATOM 257 CA CYS A 17 25.594 23.869 -10.007 1.00 0.00 C ATOM 258 C CYS A 17 26.312 25.176 -9.451 1.00 0.00 C ATOM 259 O CYS A 17 25.538 25.986 -8.921 1.00 0.00 O ATOM 260 CB CYS A 17 24.487 24.201 -11.044 1.00 0.00 C ATOM 261 SG CYS A 17 23.295 22.869 -11.350 1.00 0.00 S ATOM 0 H CYS A 17 24.050 23.107 -8.777 1.00 0.00 H new ATOM 0 HA CYS A 17 26.339 23.277 -10.539 1.00 0.00 H new ATOM 0 HB2 CYS A 17 23.944 25.082 -10.703 1.00 0.00 H new ATOM 0 HB3 CYS A 17 24.963 24.466 -11.988 1.00 0.00 H new ATOM 266 N PRO A 18 27.676 25.455 -9.465 1.00 0.00 N ATOM 267 CA PRO A 18 28.270 26.596 -8.708 1.00 0.00 C ATOM 268 C PRO A 18 28.358 27.960 -9.471 1.00 0.00 C ATOM 269 O PRO A 18 27.736 28.923 -9.011 1.00 0.00 O ATOM 270 CB PRO A 18 29.574 25.974 -8.160 1.00 0.00 C ATOM 271 CG PRO A 18 30.056 25.036 -9.264 1.00 0.00 C ATOM 272 CD PRO A 18 28.764 24.536 -9.907 1.00 0.00 C ATOM 0 HA PRO A 18 27.638 26.968 -7.902 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.316 26.742 -7.942 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.393 25.432 -7.232 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.686 25.557 -9.985 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.646 24.213 -8.861 1.00 0.00 H new ATOM 0 HD2 PRO A 18 28.849 24.533 -10.994 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.552 23.511 -9.601 1.00 0.00 H new ATOM 280 N THR A 19 29.108 28.030 -10.595 1.00 0.00 N ATOM 281 CA THR A 19 29.485 29.292 -11.290 1.00 0.00 C ATOM 282 C THR A 19 29.065 29.199 -12.793 1.00 0.00 C ATOM 283 O THR A 19 28.970 28.102 -13.361 1.00 0.00 O ATOM 284 CB THR A 19 31.026 29.531 -11.134 1.00 0.00 C ATOM 285 OG1 THR A 19 31.767 28.365 -11.481 1.00 0.00 O ATOM 286 CG2 THR A 19 31.527 30.055 -9.773 1.00 0.00 C ATOM 0 H THR A 19 29.477 27.198 -11.056 1.00 0.00 H new ATOM 0 HA THR A 19 28.966 30.141 -10.845 1.00 0.00 H new ATOM 0 HB THR A 19 31.205 30.348 -11.833 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.725 28.543 -11.376 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.610 30.175 -9.805 1.00 0.00 H new ATOM 0 HG22 THR A 19 31.062 31.018 -9.560 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.264 29.344 -8.990 1.00 0.00 H new ATOM 294 N VAL A 20 28.799 30.371 -13.423 1.00 0.00 N ATOM 295 CA VAL A 20 28.608 30.529 -14.880 1.00 0.00 C ATOM 296 C VAL A 20 29.312 31.887 -15.289 1.00 0.00 C ATOM 297 O VAL A 20 28.684 32.928 -15.519 1.00 0.00 O ATOM 298 CB VAL A 20 27.136 30.371 -15.384 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.577 28.920 -15.414 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.034 31.348 -14.875 1.00 0.00 C ATOM 0 H VAL A 20 28.710 31.252 -12.916 1.00 0.00 H new ATOM 0 HA VAL A 20 29.079 29.695 -15.400 1.00 0.00 H new ATOM 0 HB VAL A 20 27.339 30.702 -16.402 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.550 28.933 -15.780 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.190 28.308 -16.075 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.598 28.501 -14.408 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.078 31.087 -15.330 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.952 31.271 -13.791 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.299 32.369 -15.148 1.00 0.00 H new ATOM 310 N LYS A 21 30.631 31.761 -15.392 1.00 0.00 N ATOM 311 CA LYS A 21 31.583 32.811 -15.859 1.00 0.00 C ATOM 312 C LYS A 21 31.676 32.855 -17.437 1.00 0.00 C ATOM 313 O LYS A 21 31.267 31.853 -18.039 1.00 0.00 O ATOM 314 CB LYS A 21 32.976 32.597 -15.197 1.00 0.00 C ATOM 315 CG LYS A 21 33.103 33.034 -13.709 1.00 0.00 C ATOM 316 CD LYS A 21 34.447 32.648 -13.067 1.00 0.00 C ATOM 317 CE LYS A 21 34.593 33.107 -11.608 1.00 0.00 C ATOM 318 NZ LYS A 21 35.899 32.690 -11.074 1.00 0.00 N ATOM 0 H LYS A 21 31.105 30.892 -15.146 1.00 0.00 H new ATOM 0 HA LYS A 21 31.205 33.785 -15.548 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.230 31.539 -15.266 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.719 33.142 -15.779 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.976 34.115 -13.644 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.293 32.583 -13.136 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.562 31.565 -13.110 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.257 33.078 -13.656 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.497 34.191 -11.549 1.00 0.00 H new ATOM 0 HE3 LYS A 21 33.792 32.682 -11.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.987 33.005 -10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 35.976 31.654 -11.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.659 33.116 -11.643 1.00 0.00 H new ATOM 332 N PRO A 22 32.184 33.913 -18.182 1.00 0.00 N ATOM 333 CA PRO A 22 32.009 34.018 -19.661 1.00 0.00 C ATOM 334 C PRO A 22 32.905 33.032 -20.457 1.00 0.00 C ATOM 335 O PRO A 22 34.073 32.844 -20.101 1.00 0.00 O ATOM 336 CB PRO A 22 32.262 35.506 -19.967 1.00 0.00 C ATOM 337 CG PRO A 22 32.088 36.186 -18.605 1.00 0.00 C ATOM 338 CD PRO A 22 32.704 35.197 -17.644 1.00 0.00 C ATOM 0 HA PRO A 22 31.013 33.716 -19.985 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.261 35.668 -20.372 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.554 35.891 -20.701 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.594 37.151 -18.569 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.038 36.368 -18.377 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.793 35.237 -17.654 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.388 35.371 -16.615 1.00 0.00 H new ATOM 356 N ILE A 24 31.631 29.584 -20.872 1.00 0.00 N ATOM 357 CA ILE A 24 31.381 28.316 -20.128 1.00 0.00 C ATOM 358 C ILE A 24 30.746 27.226 -21.062 1.00 0.00 C ATOM 359 O ILE A 24 30.329 27.464 -22.202 1.00 0.00 O ATOM 360 CB ILE A 24 30.657 28.763 -18.752 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.639 28.850 -17.524 1.00 0.00 C ATOM 362 CG2 ILE A 24 29.246 28.181 -18.409 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.189 27.591 -16.796 1.00 0.00 C ATOM 0 HA ILE A 24 32.264 27.759 -19.814 1.00 0.00 H new ATOM 0 HB ILE A 24 30.366 29.782 -19.007 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.506 29.418 -17.860 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.137 29.452 -16.767 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.908 28.584 -17.454 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.538 28.458 -19.190 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.307 27.095 -18.343 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.846 27.899 -15.982 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.358 27.012 -16.392 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.749 26.978 -17.502 1.00 0.00 H new ATOM 375 N SER A 25 30.748 26.008 -20.478 1.00 0.00 N ATOM 376 CA SER A 25 30.108 24.788 -21.021 1.00 0.00 C ATOM 377 C SER A 25 29.652 23.954 -19.790 1.00 0.00 C ATOM 378 O SER A 25 30.448 23.219 -19.187 1.00 0.00 O ATOM 379 CB SER A 25 31.098 24.025 -21.928 1.00 0.00 C ATOM 380 OG SER A 25 30.487 22.852 -22.445 1.00 0.00 O ATOM 0 H SER A 25 31.211 25.840 -19.585 1.00 0.00 H new ATOM 0 HA SER A 25 29.248 25.016 -21.651 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.420 24.667 -22.748 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.990 23.759 -21.361 1.00 0.00 H new ATOM 0 HG SER A 25 31.124 22.378 -23.020 1.00 0.00 H new ATOM 386 N LEU A 26 28.366 24.112 -19.406 1.00 0.00 N ATOM 387 CA LEU A 26 27.701 23.299 -18.346 1.00 0.00 C ATOM 388 C LEU A 26 26.447 22.608 -18.957 1.00 0.00 C ATOM 389 O LEU A 26 25.726 23.189 -19.779 1.00 0.00 O ATOM 390 CB LEU A 26 27.343 24.187 -17.089 1.00 0.00 C ATOM 391 CG LEU A 26 28.394 24.310 -15.924 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.604 25.220 -16.241 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.759 24.768 -14.585 1.00 0.00 C ATOM 0 H LEU A 26 27.750 24.811 -19.822 1.00 0.00 H new ATOM 0 HA LEU A 26 28.383 22.528 -17.988 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.127 25.194 -17.447 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.420 23.796 -16.661 1.00 0.00 H new ATOM 0 HG LEU A 26 28.767 23.291 -15.820 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.275 25.245 -15.382 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.137 24.828 -17.107 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.253 26.229 -16.457 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.532 24.835 -13.820 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.295 25.745 -14.718 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.003 24.046 -14.275 1.00 0.00 H new ATOM 405 N ARG A 27 26.209 21.366 -18.487 1.00 0.00 N ATOM 406 CA ARG A 27 24.945 20.600 -18.735 1.00 0.00 C ATOM 407 C ARG A 27 24.505 19.950 -17.373 1.00 0.00 C ATOM 408 O ARG A 27 24.394 18.724 -17.232 1.00 0.00 O ATOM 409 CB ARG A 27 25.125 19.584 -19.910 1.00 0.00 C ATOM 410 CG ARG A 27 25.084 20.176 -21.340 1.00 0.00 C ATOM 411 CD ARG A 27 25.275 19.139 -22.456 1.00 0.00 C ATOM 412 NE ARG A 27 25.210 19.804 -23.786 1.00 0.00 N ATOM 413 CZ ARG A 27 26.259 20.118 -24.593 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.553 19.885 -24.331 1.00 0.00 N ATOM 415 NH2 ARG A 27 25.977 20.708 -25.739 1.00 0.00 N ATOM 0 H ARG A 27 26.885 20.853 -17.920 1.00 0.00 H new ATOM 0 HA ARG A 27 24.140 21.255 -19.068 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.079 19.074 -19.778 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.345 18.827 -19.830 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.128 20.678 -21.486 1.00 0.00 H new ATOM 0 HG3 ARG A 27 25.860 20.936 -21.429 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.236 18.638 -22.337 1.00 0.00 H new ATOM 0 HD3 ARG A 27 24.504 18.371 -22.386 1.00 0.00 H new ATOM 0 HE ARG A 27 24.281 20.050 -24.128 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.823 19.432 -23.458 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.267 20.160 -25.005 1.00 0.00 H new ATOM 0 HH21 ARG A 27 25.007 20.908 -25.984 1.00 0.00 H new ATOM 0 HH22 ARG A 27 26.729 20.964 -26.379 1.00 0.00 H new ATOM 429 N CYS A 28 24.182 20.828 -16.392 1.00 0.00 N ATOM 430 CA CYS A 28 23.959 20.467 -14.973 1.00 0.00 C ATOM 431 C CYS A 28 22.762 19.523 -14.636 1.00 0.00 C ATOM 432 O CYS A 28 22.984 18.613 -13.830 1.00 0.00 O ATOM 433 CB CYS A 28 23.931 21.767 -14.146 1.00 0.00 C ATOM 434 SG CYS A 28 24.126 21.391 -12.399 1.00 0.00 S ATOM 0 H CYS A 28 24.067 21.826 -16.570 1.00 0.00 H new ATOM 0 HA CYS A 28 24.799 19.828 -14.701 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.729 22.433 -14.474 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.990 22.292 -14.310 1.00 0.00 H new ATOM 439 N GLU A 29 21.549 19.721 -15.218 1.00 0.00 N ATOM 440 CA GLU A 29 20.352 18.870 -14.955 1.00 0.00 C ATOM 441 C GLU A 29 20.280 17.839 -16.091 1.00 0.00 C ATOM 442 O GLU A 29 20.177 18.225 -17.278 1.00 0.00 O ATOM 443 CB GLU A 29 19.036 19.695 -14.864 1.00 0.00 C ATOM 444 CG GLU A 29 18.818 20.503 -13.566 1.00 0.00 C ATOM 445 CD GLU A 29 17.517 21.294 -13.602 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.495 20.945 -13.014 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.630 22.428 -14.361 1.00 0.00 O ATOM 448 OXT GLU A 29 20.328 16.626 -15.790 1.00 0.00 O ATOM 0 H GLU A 29 21.371 20.474 -15.883 1.00 0.00 H new ATOM 0 HA GLU A 29 20.454 18.384 -13.985 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.008 20.387 -15.706 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.196 19.012 -14.986 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.807 19.824 -12.713 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.654 21.186 -13.419 1.00 0.00 H new