USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, 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 USER MOD Single : A 9 SER OG : rot -38:sc= 0.904 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 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 THR OG1 : rot 37:sc= 0.411 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 25.887 9.089 -17.680 1.00 0.00 N ATOM 2 CA SER A 1 26.112 10.380 -17.004 1.00 0.00 C ATOM 3 C SER A 1 27.531 10.889 -17.333 1.00 0.00 C ATOM 4 O SER A 1 28.509 10.152 -17.153 1.00 0.00 O ATOM 5 CB SER A 1 25.947 10.202 -15.490 1.00 0.00 C ATOM 6 OG SER A 1 24.618 9.805 -15.178 1.00 0.00 O ATOM 0 H1 SER A 1 24.931 8.744 -17.460 1.00 0.00 H new ATOM 0 H2 SER A 1 25.982 9.214 -18.708 1.00 0.00 H new ATOM 0 H3 SER A 1 26.590 8.397 -17.350 1.00 0.00 H new ATOM 0 HA SER A 1 25.383 11.111 -17.353 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.651 9.454 -15.127 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.183 11.136 -14.980 1.00 0.00 H new ATOM 0 HG SER A 1 24.529 9.694 -14.208 1.00 0.00 H new ATOM 14 N LYS A 2 27.618 12.153 -17.802 1.00 0.00 N ATOM 15 CA LYS A 2 28.900 12.829 -18.175 1.00 0.00 C ATOM 16 C LYS A 2 28.865 14.298 -17.669 1.00 0.00 C ATOM 17 O LYS A 2 27.872 14.991 -17.922 1.00 0.00 O ATOM 18 CB LYS A 2 29.267 12.693 -19.687 1.00 0.00 C ATOM 19 CG LYS A 2 28.336 13.258 -20.803 1.00 0.00 C ATOM 20 CD LYS A 2 28.856 13.026 -22.238 1.00 0.00 C ATOM 21 CE LYS A 2 27.927 13.588 -23.325 1.00 0.00 C ATOM 22 NZ LYS A 2 28.488 13.329 -24.661 1.00 0.00 N ATOM 0 H LYS A 2 26.799 12.746 -17.937 1.00 0.00 H new ATOM 0 HA LYS A 2 29.719 12.312 -17.675 1.00 0.00 H new ATOM 0 HB2 LYS A 2 30.242 13.161 -19.820 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.394 11.629 -19.888 1.00 0.00 H new ATOM 0 HG2 LYS A 2 27.352 12.799 -20.706 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.206 14.328 -20.644 1.00 0.00 H new ATOM 0 HD2 LYS A 2 29.839 13.486 -22.338 1.00 0.00 H new ATOM 0 HD3 LYS A 2 28.986 11.956 -22.400 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.941 13.131 -23.242 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.794 14.660 -23.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.850 13.714 -25.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 29.419 13.786 -24.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.592 12.304 -24.801 1.00 0.00 H new ATOM 36 N TYR A 3 29.943 14.754 -16.984 1.00 0.00 N ATOM 37 CA TYR A 3 30.047 16.129 -16.435 1.00 0.00 C ATOM 38 C TYR A 3 30.583 17.100 -17.511 1.00 0.00 C ATOM 39 O TYR A 3 31.571 16.766 -18.171 1.00 0.00 O ATOM 40 CB TYR A 3 30.936 16.150 -15.159 1.00 0.00 C ATOM 41 CG TYR A 3 32.485 15.943 -15.236 1.00 0.00 C ATOM 42 CD1 TYR A 3 33.038 14.750 -15.690 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.351 16.965 -14.849 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.408 14.592 -15.776 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.720 16.786 -14.904 1.00 0.00 C ATOM 46 CZ TYR A 3 35.248 15.605 -15.374 1.00 0.00 C ATOM 47 OH TYR A 3 36.607 15.440 -15.444 1.00 0.00 O ATOM 0 H TYR A 3 30.764 14.179 -16.797 1.00 0.00 H new ATOM 0 HA TYR A 3 29.050 16.463 -16.146 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.769 17.111 -14.673 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.547 15.383 -14.490 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.388 13.937 -15.979 1.00 0.00 H new ATOM 0 HD2 TYR A 3 32.948 17.905 -14.503 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.821 13.671 -16.160 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.379 17.577 -14.577 1.00 0.00 H new ATOM 0 HH TYR A 3 37.052 16.252 -15.122 1.00 0.00 H new ATOM 57 N GLU A 4 29.966 18.285 -17.605 1.00 0.00 N ATOM 58 CA GLU A 4 30.482 19.419 -18.417 1.00 0.00 C ATOM 59 C GLU A 4 30.643 20.511 -17.325 1.00 0.00 C ATOM 60 O GLU A 4 29.638 21.117 -16.937 1.00 0.00 O ATOM 61 CB GLU A 4 29.569 19.614 -19.678 1.00 0.00 C ATOM 62 CG GLU A 4 29.360 21.026 -20.278 1.00 0.00 C ATOM 63 CD GLU A 4 28.390 21.064 -21.458 1.00 0.00 C ATOM 64 OE1 GLU A 4 27.217 20.657 -21.301 1.00 0.00 O ATOM 65 OE2 GLU A 4 28.792 21.525 -22.547 1.00 0.00 O ATOM 0 H GLU A 4 29.092 18.495 -17.123 1.00 0.00 H new ATOM 0 HA GLU A 4 31.439 19.344 -18.934 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.973 18.983 -20.470 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.584 19.220 -19.428 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.991 21.690 -19.497 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.324 21.418 -20.601 1.00 0.00 H new ATOM 72 N TYR A 5 31.891 20.692 -16.826 1.00 0.00 N ATOM 73 CA TYR A 5 32.224 21.675 -15.765 1.00 0.00 C ATOM 74 C TYR A 5 33.140 22.697 -16.429 1.00 0.00 C ATOM 75 O TYR A 5 34.176 22.343 -17.008 1.00 0.00 O ATOM 76 CB TYR A 5 32.805 21.022 -14.466 1.00 0.00 C ATOM 77 CG TYR A 5 34.299 20.678 -14.174 1.00 0.00 C ATOM 78 CD1 TYR A 5 35.180 20.221 -15.149 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.799 20.887 -12.889 1.00 0.00 C ATOM 80 CE1 TYR A 5 36.524 20.058 -14.864 1.00 0.00 C ATOM 81 CE2 TYR A 5 36.146 20.755 -12.618 1.00 0.00 C ATOM 82 CZ TYR A 5 37.008 20.334 -13.604 1.00 0.00 C ATOM 83 OH TYR A 5 38.347 20.218 -13.342 1.00 0.00 O ATOM 0 H TYR A 5 32.698 20.158 -17.149 1.00 0.00 H new ATOM 0 HA TYR A 5 31.329 22.165 -15.381 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.494 21.675 -13.650 1.00 0.00 H new ATOM 0 HB3 TYR A 5 32.264 20.083 -14.347 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.811 19.991 -16.138 1.00 0.00 H new ATOM 0 HD2 TYR A 5 34.121 21.157 -12.093 1.00 0.00 H new ATOM 0 HE1 TYR A 5 37.198 19.712 -15.634 1.00 0.00 H new ATOM 0 HE2 TYR A 5 36.523 20.982 -11.632 1.00 0.00 H new ATOM 0 HH TYR A 5 38.518 20.451 -12.406 1.00 0.00 H new ATOM 93 N THR A 6 32.680 23.949 -16.351 1.00 0.00 N ATOM 94 CA THR A 6 33.260 25.074 -17.111 1.00 0.00 C ATOM 95 C THR A 6 34.036 25.953 -16.095 1.00 0.00 C ATOM 96 O THR A 6 33.527 26.257 -15.007 1.00 0.00 O ATOM 97 CB THR A 6 32.113 25.827 -17.851 1.00 0.00 C ATOM 98 OG1 THR A 6 31.141 24.931 -18.388 1.00 0.00 O ATOM 99 CG2 THR A 6 32.606 26.631 -19.053 1.00 0.00 C ATOM 0 H THR A 6 31.894 24.218 -15.760 1.00 0.00 H new ATOM 0 HA THR A 6 33.959 24.754 -17.884 1.00 0.00 H new ATOM 0 HB THR A 6 31.693 26.478 -17.084 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.439 25.443 -18.842 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.762 27.132 -19.526 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.330 27.375 -18.721 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.078 25.960 -19.771 1.00 0.00 H new ATOM 107 N ILE A 7 35.252 26.366 -16.499 1.00 0.00 N ATOM 108 CA ILE A 7 36.235 26.985 -15.574 1.00 0.00 C ATOM 109 C ILE A 7 36.696 28.248 -16.412 1.00 0.00 C ATOM 110 O ILE A 7 37.557 27.999 -17.266 1.00 0.00 O ATOM 111 CB ILE A 7 37.338 25.950 -15.055 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.816 24.661 -14.291 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.353 26.637 -14.098 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.333 23.488 -15.134 1.00 0.00 C ATOM 0 H ILE A 7 35.583 26.284 -17.460 1.00 0.00 H new ATOM 0 HA ILE A 7 35.860 27.299 -14.600 1.00 0.00 H new ATOM 0 HB ILE A 7 37.782 25.614 -15.992 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.620 24.304 -13.647 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.997 24.966 -13.639 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.089 25.906 -13.763 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.859 27.447 -14.624 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.824 27.040 -13.235 1.00 0.00 H new ATOM 0 HD11 ILE A 7 36.007 22.680 -14.480 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.499 23.808 -15.759 1.00 0.00 H new ATOM 0 HD13 ILE A 7 37.147 23.136 -15.768 1.00 0.00 H new ATOM 140 N SER A 9 37.143 30.594 -19.373 1.00 0.00 N ATOM 141 CA SER A 9 36.713 30.529 -20.799 1.00 0.00 C ATOM 142 C SER A 9 36.810 29.098 -21.418 1.00 0.00 C ATOM 143 O SER A 9 36.657 28.967 -22.642 1.00 0.00 O ATOM 144 CB SER A 9 37.570 31.566 -21.554 1.00 0.00 C ATOM 145 OG SER A 9 37.178 31.615 -22.918 1.00 0.00 O ATOM 0 HA SER A 9 35.652 30.764 -20.882 1.00 0.00 H new ATOM 0 HB2 SER A 9 37.453 32.549 -21.097 1.00 0.00 H new ATOM 0 HB3 SER A 9 38.625 31.303 -21.479 1.00 0.00 H new ATOM 0 HG SER A 9 36.967 30.710 -23.231 1.00 0.00 H new ATOM 151 N TYR A 10 37.020 28.035 -20.597 1.00 0.00 N ATOM 152 CA TYR A 10 37.363 26.678 -21.084 1.00 0.00 C ATOM 153 C TYR A 10 36.291 25.696 -20.561 1.00 0.00 C ATOM 154 O TYR A 10 36.057 25.648 -19.346 1.00 0.00 O ATOM 155 CB TYR A 10 38.783 26.323 -20.547 1.00 0.00 C ATOM 156 CG TYR A 10 39.587 25.383 -21.465 1.00 0.00 C ATOM 157 CD1 TYR A 10 39.468 24.004 -21.349 1.00 0.00 C ATOM 158 CD2 TYR A 10 40.451 25.912 -22.420 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.199 23.170 -22.173 1.00 0.00 C ATOM 160 CE2 TYR A 10 41.179 25.072 -23.239 1.00 0.00 C ATOM 161 CZ TYR A 10 41.054 23.704 -23.116 1.00 0.00 C ATOM 162 OH TYR A 10 41.777 22.874 -23.931 1.00 0.00 O ATOM 0 H TYR A 10 36.956 28.098 -19.581 1.00 0.00 H new ATOM 0 HA TYR A 10 37.379 26.622 -22.172 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.347 27.245 -20.406 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.683 25.857 -19.567 1.00 0.00 H new ATOM 0 HD1 TYR A 10 38.801 23.582 -20.612 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.552 26.983 -22.520 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.101 22.099 -22.079 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.848 25.487 -23.978 1.00 0.00 H new ATOM 0 HH TYR A 10 42.328 23.411 -24.538 1.00 0.00 H new ATOM 172 N THR A 11 35.668 24.910 -21.470 1.00 0.00 N ATOM 173 CA THR A 11 34.629 23.911 -21.118 1.00 0.00 C ATOM 174 C THR A 11 35.388 22.561 -21.021 1.00 0.00 C ATOM 175 O THR A 11 35.943 22.086 -22.020 1.00 0.00 O ATOM 176 CB THR A 11 33.506 23.913 -22.197 1.00 0.00 C ATOM 177 OG1 THR A 11 33.130 25.242 -22.552 1.00 0.00 O ATOM 178 CG2 THR A 11 32.199 23.213 -21.782 1.00 0.00 C ATOM 0 H THR A 11 35.871 24.950 -22.469 1.00 0.00 H new ATOM 0 HA THR A 11 34.121 24.123 -20.177 1.00 0.00 H new ATOM 0 HB THR A 11 33.959 23.363 -23.022 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.425 25.212 -23.232 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.481 23.268 -22.600 1.00 0.00 H new ATOM 0 HG22 THR A 11 32.404 22.168 -21.549 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.785 23.706 -20.902 1.00 0.00 H new ATOM 186 N PHE A 12 35.386 22.001 -19.804 1.00 0.00 N ATOM 187 CA PHE A 12 36.064 20.706 -19.512 1.00 0.00 C ATOM 188 C PHE A 12 34.924 19.667 -19.390 1.00 0.00 C ATOM 189 O PHE A 12 34.102 19.776 -18.471 1.00 0.00 O ATOM 190 CB PHE A 12 36.921 20.797 -18.231 1.00 0.00 C ATOM 191 CG PHE A 12 38.215 21.636 -18.316 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.185 22.994 -18.017 1.00 0.00 C ATOM 193 CD2 PHE A 12 39.439 21.037 -18.594 1.00 0.00 C ATOM 194 CE1 PHE A 12 39.355 23.723 -17.950 1.00 0.00 C ATOM 195 CE2 PHE A 12 40.605 21.777 -18.543 1.00 0.00 C ATOM 196 CZ PHE A 12 40.564 23.115 -18.211 1.00 0.00 C ATOM 0 H PHE A 12 34.924 22.417 -18.995 1.00 0.00 H new ATOM 0 HA PHE A 12 36.765 20.424 -20.297 1.00 0.00 H new ATOM 0 HB2 PHE A 12 36.300 21.210 -17.436 1.00 0.00 H new ATOM 0 HB3 PHE A 12 37.192 19.785 -17.931 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.239 23.482 -17.836 1.00 0.00 H new ATOM 0 HD2 PHE A 12 39.478 19.989 -18.851 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.323 24.771 -17.693 1.00 0.00 H new ATOM 0 HE2 PHE A 12 41.551 21.306 -18.764 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.479 23.686 -18.156 1.00 0.00 H new ATOM 206 N ARG A 13 34.857 18.697 -20.331 1.00 0.00 N ATOM 207 CA ARG A 13 33.690 17.771 -20.468 1.00 0.00 C ATOM 208 C ARG A 13 34.245 16.315 -20.492 1.00 0.00 C ATOM 209 O ARG A 13 35.058 16.008 -21.373 1.00 0.00 O ATOM 210 CB ARG A 13 32.772 18.031 -21.711 1.00 0.00 C ATOM 211 CG ARG A 13 32.345 19.452 -22.176 1.00 0.00 C ATOM 212 CD ARG A 13 31.444 19.455 -23.434 1.00 0.00 C ATOM 213 NE ARG A 13 31.230 20.825 -23.961 1.00 0.00 N ATOM 214 CZ ARG A 13 30.639 21.150 -25.140 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.143 20.290 -26.041 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.545 22.435 -25.426 1.00 0.00 N ATOM 0 H ARG A 13 35.597 18.529 -21.013 1.00 0.00 H new ATOM 0 HA ARG A 13 33.035 17.949 -19.615 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.268 17.565 -22.562 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.851 17.475 -21.535 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.816 19.947 -21.361 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.239 20.041 -22.380 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.899 18.836 -24.207 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.481 19.005 -23.191 1.00 0.00 H new ATOM 0 HE ARG A 13 31.558 21.598 -23.382 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.191 19.286 -25.868 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.717 20.640 -26.899 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.908 23.130 -24.774 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.110 22.733 -26.299 1.00 0.00 H new ATOM 230 N GLY A 14 33.792 15.449 -19.556 1.00 0.00 N ATOM 231 CA GLY A 14 34.200 14.017 -19.493 1.00 0.00 C ATOM 232 C GLY A 14 33.278 13.076 -18.620 1.00 0.00 C ATOM 233 O GLY A 14 32.169 13.551 -18.353 1.00 0.00 O ATOM 0 H GLY A 14 33.135 15.717 -18.823 1.00 0.00 H new ATOM 0 HA2 GLY A 14 34.231 13.623 -20.509 1.00 0.00 H new ATOM 0 HA3 GLY A 14 35.215 13.965 -19.100 1.00 0.00 H new ATOM 237 N PRO A 15 33.596 11.803 -18.147 1.00 0.00 N ATOM 238 CA PRO A 15 32.636 10.972 -17.355 1.00 0.00 C ATOM 239 C PRO A 15 32.689 11.231 -15.807 1.00 0.00 C ATOM 240 O PRO A 15 33.691 11.747 -15.300 1.00 0.00 O ATOM 241 CB PRO A 15 33.026 9.547 -17.788 1.00 0.00 C ATOM 242 CG PRO A 15 34.532 9.582 -17.999 1.00 0.00 C ATOM 243 CD PRO A 15 34.782 10.987 -18.548 1.00 0.00 C ATOM 0 HA PRO A 15 31.589 11.203 -17.553 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.754 8.817 -17.025 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.508 9.260 -18.703 1.00 0.00 H new ATOM 0 HG2 PRO A 15 35.072 9.413 -17.067 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.857 8.813 -18.700 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.701 11.408 -18.140 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.894 10.968 -19.632 1.00 0.00 H new ATOM 251 N GLY A 16 31.610 10.841 -15.093 1.00 0.00 N ATOM 252 CA GLY A 16 31.506 10.949 -13.622 1.00 0.00 C ATOM 253 C GLY A 16 30.951 12.324 -13.230 1.00 0.00 C ATOM 254 O GLY A 16 31.606 13.323 -13.539 1.00 0.00 O ATOM 0 H GLY A 16 30.779 10.439 -15.527 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.856 10.163 -13.237 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.486 10.802 -13.169 1.00 0.00 H new ATOM 258 N CYS A 17 29.780 12.349 -12.565 1.00 0.00 N ATOM 259 CA CYS A 17 29.092 13.609 -12.166 1.00 0.00 C ATOM 260 C CYS A 17 29.286 13.971 -10.631 1.00 0.00 C ATOM 261 O CYS A 17 28.350 13.704 -9.862 1.00 0.00 O ATOM 262 CB CYS A 17 27.626 13.554 -12.633 1.00 0.00 C ATOM 263 SG CYS A 17 27.476 13.476 -14.418 1.00 0.00 S ATOM 0 H CYS A 17 29.280 11.505 -12.287 1.00 0.00 H new ATOM 0 HA CYS A 17 29.566 14.449 -12.674 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.140 12.683 -12.192 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.098 14.434 -12.265 1.00 0.00 H new ATOM 268 N PRO A 18 30.401 14.630 -10.129 1.00 0.00 N ATOM 269 CA PRO A 18 30.467 15.181 -8.744 1.00 0.00 C ATOM 270 C PRO A 18 29.848 16.623 -8.617 1.00 0.00 C ATOM 271 O PRO A 18 29.496 17.237 -9.631 1.00 0.00 O ATOM 272 CB PRO A 18 31.991 15.092 -8.494 1.00 0.00 C ATOM 273 CG PRO A 18 32.693 15.343 -9.831 1.00 0.00 C ATOM 274 CD PRO A 18 31.694 14.804 -10.848 1.00 0.00 C ATOM 0 HA PRO A 18 29.873 14.650 -8.000 1.00 0.00 H new ATOM 0 HB2 PRO A 18 32.302 15.829 -7.754 1.00 0.00 H new ATOM 0 HB3 PRO A 18 32.258 14.112 -8.099 1.00 0.00 H new ATOM 0 HG2 PRO A 18 32.897 16.402 -9.987 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.649 14.823 -9.889 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.582 15.495 -11.684 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.037 13.856 -11.262 1.00 0.00 H new ATOM 282 N THR A 19 29.730 17.139 -7.371 1.00 0.00 N ATOM 283 CA THR A 19 29.444 18.590 -7.101 1.00 0.00 C ATOM 284 C THR A 19 30.816 19.314 -6.889 1.00 0.00 C ATOM 285 O THR A 19 31.786 18.720 -6.397 1.00 0.00 O ATOM 286 CB THR A 19 28.344 18.883 -6.040 1.00 0.00 C ATOM 287 OG1 THR A 19 28.211 20.293 -5.926 1.00 0.00 O ATOM 288 CG2 THR A 19 28.492 18.333 -4.612 1.00 0.00 C ATOM 0 H THR A 19 29.827 16.578 -6.525 1.00 0.00 H new ATOM 0 HA THR A 19 28.952 19.020 -7.973 1.00 0.00 H new ATOM 0 HB THR A 19 27.485 18.342 -6.436 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.521 20.504 -5.263 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.633 18.637 -4.014 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.544 17.245 -4.645 1.00 0.00 H new ATOM 0 HG23 THR A 19 29.404 18.727 -4.163 1.00 0.00 H new ATOM 296 N VAL A 20 30.864 20.606 -7.278 1.00 0.00 N ATOM 297 CA VAL A 20 32.155 21.375 -7.450 1.00 0.00 C ATOM 298 C VAL A 20 32.047 22.834 -6.868 1.00 0.00 C ATOM 299 O VAL A 20 30.953 23.400 -6.776 1.00 0.00 O ATOM 300 CB VAL A 20 32.723 21.309 -8.948 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.213 19.896 -9.381 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.834 21.937 -10.058 1.00 0.00 C ATOM 0 H VAL A 20 30.030 21.156 -7.484 1.00 0.00 H new ATOM 0 HA VAL A 20 32.912 20.872 -6.849 1.00 0.00 H new ATOM 0 HB VAL A 20 33.590 21.965 -8.866 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.581 19.937 -10.406 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.016 19.571 -8.719 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.385 19.190 -9.321 1.00 0.00 H new ATOM 0 HG21 VAL A 20 32.327 21.829 -11.024 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.870 21.428 -10.084 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.680 22.995 -9.846 1.00 0.00 H new ATOM 312 N LYS A 21 33.224 23.419 -6.525 1.00 0.00 N ATOM 313 CA LYS A 21 33.489 24.847 -6.155 1.00 0.00 C ATOM 314 C LYS A 21 32.360 25.947 -6.312 1.00 0.00 C ATOM 315 O LYS A 21 31.704 25.823 -7.352 1.00 0.00 O ATOM 316 CB LYS A 21 34.729 25.403 -6.958 1.00 0.00 C ATOM 317 CG LYS A 21 36.098 24.666 -7.090 1.00 0.00 C ATOM 318 CD LYS A 21 36.919 24.494 -5.795 1.00 0.00 C ATOM 319 CE LYS A 21 38.296 23.813 -5.936 1.00 0.00 C ATOM 320 NZ LYS A 21 38.228 22.341 -6.051 1.00 0.00 N ATOM 0 H LYS A 21 34.082 22.868 -6.496 1.00 0.00 H new ATOM 0 HA LYS A 21 33.620 24.729 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.378 25.573 -7.976 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.952 26.380 -6.530 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.913 23.677 -7.510 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.709 25.209 -7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 21 37.070 25.479 -5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.324 23.916 -5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 21 38.800 24.213 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.909 24.072 -5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.189 21.955 -6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.776 21.947 -5.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.671 22.084 -6.891 1.00 0.00 H new ATOM 334 N PRO A 22 32.147 27.046 -5.478 1.00 0.00 N ATOM 335 CA PRO A 22 31.225 28.162 -5.832 1.00 0.00 C ATOM 336 C PRO A 22 31.891 29.066 -6.917 1.00 0.00 C ATOM 337 O PRO A 22 32.960 29.630 -6.654 1.00 0.00 O ATOM 338 CB PRO A 22 30.971 28.851 -4.481 1.00 0.00 C ATOM 339 CG PRO A 22 32.196 28.577 -3.607 1.00 0.00 C ATOM 340 CD PRO A 22 32.695 27.224 -4.103 1.00 0.00 C ATOM 0 HA PRO A 22 30.280 27.863 -6.285 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.824 29.923 -4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 22 30.067 28.462 -4.013 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.954 29.352 -3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.935 28.545 -2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.785 27.193 -4.113 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.359 26.422 -3.445 1.00 0.00 H new ATOM 358 N VAL A 24 32.447 27.518 -10.396 1.00 0.00 N ATOM 359 CA VAL A 24 32.381 26.372 -11.364 1.00 0.00 C ATOM 360 C VAL A 24 30.984 25.705 -11.089 1.00 0.00 C ATOM 361 O VAL A 24 30.746 25.250 -9.964 1.00 0.00 O ATOM 362 CB VAL A 24 33.584 25.352 -11.197 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.585 24.183 -12.237 1.00 0.00 C ATOM 364 CG2 VAL A 24 35.031 25.941 -11.179 1.00 0.00 C ATOM 0 HA VAL A 24 32.477 26.711 -12.395 1.00 0.00 H new ATOM 0 HB VAL A 24 33.361 24.991 -10.193 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.440 23.532 -12.052 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.664 23.608 -12.139 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.652 24.593 -13.245 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.752 25.132 -11.059 1.00 0.00 H new ATOM 0 HG22 VAL A 24 35.223 26.462 -12.117 1.00 0.00 H new ATOM 0 HG23 VAL A 24 35.129 26.640 -10.349 1.00 0.00 H new ATOM 374 N THR A 25 30.107 25.683 -12.110 1.00 0.00 N ATOM 375 CA THR A 25 28.739 25.157 -12.015 1.00 0.00 C ATOM 376 C THR A 25 28.671 24.107 -13.158 1.00 0.00 C ATOM 377 O THR A 25 28.546 24.411 -14.352 1.00 0.00 O ATOM 378 CB THR A 25 27.655 26.245 -12.190 1.00 0.00 C ATOM 379 OG1 THR A 25 27.894 27.004 -13.370 1.00 0.00 O ATOM 380 CG2 THR A 25 27.410 27.213 -11.015 1.00 0.00 C ATOM 0 H THR A 25 30.337 26.037 -13.039 1.00 0.00 H new ATOM 0 HA THR A 25 28.538 24.740 -11.028 1.00 0.00 H new ATOM 0 HB THR A 25 26.740 25.656 -12.249 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.236 26.415 -14.074 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.624 27.919 -11.283 1.00 0.00 H new ATOM 0 HG22 THR A 25 27.105 26.647 -10.135 1.00 0.00 H new ATOM 0 HG23 THR A 25 28.328 27.759 -10.796 1.00 0.00 H new ATOM 388 N ILE A 26 28.695 22.860 -12.694 1.00 0.00 N ATOM 389 CA ILE A 26 28.656 21.602 -13.488 1.00 0.00 C ATOM 390 C ILE A 26 27.287 21.375 -14.228 1.00 0.00 C ATOM 391 O ILE A 26 26.276 21.998 -13.880 1.00 0.00 O ATOM 392 CB ILE A 26 29.154 20.475 -12.468 1.00 0.00 C ATOM 393 CG1 ILE A 26 29.864 19.244 -13.142 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.114 19.957 -11.396 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.067 18.698 -12.325 1.00 0.00 C ATOM 0 H ILE A 26 28.745 22.673 -11.693 1.00 0.00 H new ATOM 0 HA ILE A 26 29.316 21.606 -14.356 1.00 0.00 H new ATOM 0 HB ILE A 26 29.893 21.054 -11.914 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.136 18.445 -13.279 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.210 19.533 -14.134 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.583 19.197 -10.771 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.789 20.790 -10.772 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.251 19.527 -11.904 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.508 17.850 -12.849 1.00 0.00 H new ATOM 0 HD12 ILE A 26 31.815 19.483 -12.210 1.00 0.00 H new ATOM 0 HD13 ILE A 26 30.723 18.377 -11.341 1.00 0.00 H new ATOM 407 N ARG A 27 27.300 20.482 -15.237 1.00 0.00 N ATOM 408 CA ARG A 27 26.096 19.959 -15.911 1.00 0.00 C ATOM 409 C ARG A 27 26.455 18.480 -16.119 1.00 0.00 C ATOM 410 O ARG A 27 27.416 18.111 -16.790 1.00 0.00 O ATOM 411 CB ARG A 27 25.815 20.679 -17.238 1.00 0.00 C ATOM 412 CG ARG A 27 24.610 20.252 -18.089 1.00 0.00 C ATOM 413 CD ARG A 27 24.336 21.053 -19.376 1.00 0.00 C ATOM 414 NE ARG A 27 23.625 22.339 -19.128 1.00 0.00 N ATOM 415 CZ ARG A 27 23.496 23.370 -20.003 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.987 23.415 -21.250 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.824 24.427 -19.586 1.00 0.00 N ATOM 0 H ARG A 27 28.166 20.096 -15.614 1.00 0.00 H new ATOM 0 HA ARG A 27 25.181 20.106 -15.338 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.699 21.740 -17.016 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.705 20.579 -17.859 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.745 19.206 -18.365 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.719 20.304 -17.463 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.282 21.259 -19.876 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.742 20.443 -20.056 1.00 0.00 H new ATOM 0 HE ARG A 27 23.193 22.457 -18.212 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.514 22.624 -21.620 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.834 24.241 -21.829 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.430 24.442 -18.645 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.699 25.228 -20.205 1.00 0.00 H new ATOM 431 N CYS A 28 25.559 17.682 -15.587 1.00 0.00 N ATOM 432 CA CYS A 28 25.529 16.221 -15.826 1.00 0.00 C ATOM 433 C CYS A 28 24.497 15.955 -16.943 1.00 0.00 C ATOM 434 O CYS A 28 23.310 16.265 -16.773 1.00 0.00 O ATOM 435 CB CYS A 28 25.193 15.465 -14.541 1.00 0.00 C ATOM 436 SG CYS A 28 25.535 13.722 -14.795 1.00 0.00 S ATOM 0 H CYS A 28 24.817 18.011 -14.969 1.00 0.00 H new ATOM 0 HA CYS A 28 26.508 15.860 -16.140 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.785 15.849 -13.710 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.145 15.611 -14.280 1.00 0.00 H new ATOM 441 N GLU A 29 24.986 15.437 -18.089 1.00 0.00 N ATOM 442 CA GLU A 29 24.197 15.322 -19.351 1.00 0.00 C ATOM 443 C GLU A 29 23.470 13.967 -19.352 1.00 0.00 C ATOM 444 O GLU A 29 22.226 13.963 -19.475 1.00 0.00 O ATOM 445 CB GLU A 29 25.083 15.464 -20.623 1.00 0.00 C ATOM 446 CG GLU A 29 25.591 16.882 -20.963 1.00 0.00 C ATOM 447 CD GLU A 29 26.472 16.889 -22.204 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.941 16.700 -23.320 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.700 17.082 -22.070 1.00 0.00 O ATOM 450 OXT GLU A 29 24.131 12.910 -19.232 1.00 0.00 O ATOM 0 H GLU A 29 25.939 15.084 -18.174 1.00 0.00 H new ATOM 0 HA GLU A 29 23.479 16.141 -19.383 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.949 14.811 -20.509 1.00 0.00 H new ATOM 0 HB3 GLU A 29 24.515 15.093 -21.476 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.740 17.545 -21.119 1.00 0.00 H new ATOM 0 HG3 GLU A 29 26.153 17.278 -20.117 1.00 0.00 H new