USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Set 1.1: A 19 THR OG1 : rot 100:sc= -0.0153 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 41:sc= 0.0767 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.167 18.316 -9.134 1.00 0.00 N ATOM 2 CA SER A 1 22.111 18.908 -10.099 1.00 0.00 C ATOM 3 C SER A 1 23.472 18.189 -9.979 1.00 0.00 C ATOM 4 O SER A 1 24.034 18.110 -8.879 1.00 0.00 O ATOM 5 CB SER A 1 22.263 20.406 -9.816 1.00 0.00 C ATOM 6 OG SER A 1 21.023 21.076 -10.003 1.00 0.00 O ATOM 0 H1 SER A 1 20.247 18.796 -9.209 1.00 0.00 H new ATOM 0 H2 SER A 1 21.048 17.304 -9.341 1.00 0.00 H new ATOM 0 H3 SER A 1 21.539 18.430 -8.170 1.00 0.00 H new ATOM 0 HA SER A 1 21.734 18.786 -11.114 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.614 20.556 -8.795 1.00 0.00 H new ATOM 0 HB3 SER A 1 23.017 20.833 -10.478 1.00 0.00 H new ATOM 0 HG SER A 1 21.136 22.032 -9.817 1.00 0.00 H new ATOM 14 N LYS A 2 23.975 17.667 -11.120 1.00 0.00 N ATOM 15 CA LYS A 2 25.267 16.953 -11.226 1.00 0.00 C ATOM 16 C LYS A 2 25.945 17.599 -12.476 1.00 0.00 C ATOM 17 O LYS A 2 25.666 17.204 -13.616 1.00 0.00 O ATOM 18 CB LYS A 2 24.964 15.425 -11.321 1.00 0.00 C ATOM 19 CG LYS A 2 26.197 14.500 -11.268 1.00 0.00 C ATOM 20 CD LYS A 2 25.879 12.990 -11.370 1.00 0.00 C ATOM 21 CE LYS A 2 27.096 12.044 -11.312 1.00 0.00 C ATOM 22 NZ LYS A 2 27.837 11.938 -12.588 1.00 0.00 N ATOM 0 H LYS A 2 23.484 17.732 -12.012 1.00 0.00 H new ATOM 0 HA LYS A 2 25.947 17.042 -10.378 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.293 15.154 -10.506 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.429 15.235 -12.251 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.872 14.771 -12.080 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.731 14.682 -10.335 1.00 0.00 H new ATOM 0 HD2 LYS A 2 25.198 12.726 -10.561 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.348 12.812 -12.305 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.777 12.392 -10.536 1.00 0.00 H new ATOM 0 HE3 LYS A 2 26.758 11.051 -11.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 28.639 11.286 -12.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.203 11.577 -13.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 28.191 12.876 -12.863 1.00 0.00 H new ATOM 36 N TYR A 3 26.818 18.596 -12.220 1.00 0.00 N ATOM 37 CA TYR A 3 27.577 19.335 -13.270 1.00 0.00 C ATOM 38 C TYR A 3 28.852 18.548 -13.715 1.00 0.00 C ATOM 39 O TYR A 3 29.515 17.940 -12.867 1.00 0.00 O ATOM 40 CB TYR A 3 27.875 20.785 -12.777 1.00 0.00 C ATOM 41 CG TYR A 3 28.894 21.011 -11.629 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.260 20.924 -11.876 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.464 21.320 -10.347 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.170 21.145 -10.867 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.381 21.517 -9.335 1.00 0.00 C ATOM 46 CZ TYR A 3 30.733 21.441 -9.593 1.00 0.00 C ATOM 47 OH TYR A 3 31.639 21.657 -8.588 1.00 0.00 O ATOM 0 H TYR A 3 27.023 18.919 -11.274 1.00 0.00 H new ATOM 0 HA TYR A 3 26.968 19.420 -14.170 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.222 21.357 -13.638 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.928 21.224 -12.463 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.610 20.681 -12.868 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.408 21.407 -10.140 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.228 21.086 -11.074 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.037 21.732 -8.334 1.00 0.00 H new ATOM 0 HH TYR A 3 31.162 21.854 -7.755 1.00 0.00 H new ATOM 57 N GLU A 4 29.189 18.609 -15.023 1.00 0.00 N ATOM 58 CA GLU A 4 30.451 18.063 -15.601 1.00 0.00 C ATOM 59 C GLU A 4 30.927 19.189 -16.562 1.00 0.00 C ATOM 60 O GLU A 4 30.277 19.403 -17.594 1.00 0.00 O ATOM 61 CB GLU A 4 30.152 16.684 -16.268 1.00 0.00 C ATOM 62 CG GLU A 4 31.328 15.928 -16.925 1.00 0.00 C ATOM 63 CD GLU A 4 30.885 14.593 -17.515 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.428 13.672 -16.839 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.057 14.547 -18.874 1.00 0.00 O ATOM 0 H GLU A 4 28.587 19.044 -15.722 1.00 0.00 H new ATOM 0 HA GLU A 4 31.244 17.839 -14.888 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.718 16.033 -15.509 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.388 16.840 -17.029 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.764 16.546 -17.710 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.109 15.757 -16.184 1.00 0.00 H new ATOM 73 N TYR A 5 32.037 19.897 -16.216 1.00 0.00 N ATOM 74 CA TYR A 5 32.579 21.012 -17.058 1.00 0.00 C ATOM 75 C TYR A 5 34.119 20.972 -17.213 1.00 0.00 C ATOM 76 O TYR A 5 34.824 21.167 -16.220 1.00 0.00 O ATOM 77 CB TYR A 5 32.085 22.395 -16.577 1.00 0.00 C ATOM 78 CG TYR A 5 32.563 22.992 -15.229 1.00 0.00 C ATOM 79 CD1 TYR A 5 33.740 23.730 -15.182 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.770 22.928 -14.091 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.111 24.386 -14.024 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.140 23.592 -12.938 1.00 0.00 C ATOM 83 CZ TYR A 5 33.314 24.314 -12.902 1.00 0.00 C ATOM 84 OH TYR A 5 33.667 24.992 -11.765 1.00 0.00 O ATOM 0 H TYR A 5 32.574 19.721 -15.367 1.00 0.00 H new ATOM 0 HA TYR A 5 32.174 20.850 -18.057 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.345 23.114 -17.354 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.997 22.348 -16.537 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.369 23.791 -16.058 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.855 22.354 -14.108 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.028 24.956 -13.998 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.509 23.546 -12.063 1.00 0.00 H new ATOM 0 HH TYR A 5 32.996 24.835 -11.069 1.00 0.00 H new ATOM 94 N THR A 6 34.620 20.803 -18.459 1.00 0.00 N ATOM 95 CA THR A 6 36.069 20.737 -18.776 1.00 0.00 C ATOM 96 C THR A 6 36.612 22.177 -18.972 1.00 0.00 C ATOM 97 O THR A 6 36.192 22.882 -19.897 1.00 0.00 O ATOM 98 CB THR A 6 36.339 19.868 -20.049 1.00 0.00 C ATOM 99 OG1 THR A 6 35.447 20.221 -21.101 1.00 0.00 O ATOM 100 CG2 THR A 6 36.306 18.340 -19.865 1.00 0.00 C ATOM 0 H THR A 6 34.025 20.708 -19.282 1.00 0.00 H new ATOM 0 HA THR A 6 36.588 20.259 -17.945 1.00 0.00 H new ATOM 0 HB THR A 6 37.374 20.107 -20.294 1.00 0.00 H new ATOM 0 HG1 THR A 6 35.338 21.195 -21.125 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.508 17.854 -20.820 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.064 18.044 -19.140 1.00 0.00 H new ATOM 0 HG23 THR A 6 35.322 18.038 -19.505 1.00 0.00 H new ATOM 108 N VAL A 7 37.568 22.558 -18.095 1.00 0.00 N ATOM 109 CA VAL A 7 38.395 23.802 -18.252 1.00 0.00 C ATOM 110 C VAL A 7 39.750 23.198 -18.810 1.00 0.00 C ATOM 111 O VAL A 7 40.430 22.608 -17.957 1.00 0.00 O ATOM 112 CB VAL A 7 38.514 24.735 -16.976 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.388 26.008 -17.195 1.00 0.00 C ATOM 114 CG2 VAL A 7 37.158 25.194 -16.366 1.00 0.00 C ATOM 0 H VAL A 7 37.797 22.022 -17.258 1.00 0.00 H new ATOM 0 HA VAL A 7 37.944 24.540 -18.915 1.00 0.00 H new ATOM 0 HB VAL A 7 39.007 24.068 -16.269 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.418 26.591 -16.275 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.400 25.712 -17.470 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.957 26.612 -17.994 1.00 0.00 H new ATOM 0 HG21 VAL A 7 37.345 25.827 -15.499 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.596 25.756 -17.111 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.582 24.320 -16.060 1.00 0.00 H new HETATM 124 N DPR A 8 40.184 23.216 -20.136 1.00 0.00 N HETATM 125 CA DPR A 8 41.355 22.425 -20.602 1.00 0.00 C HETATM 126 CB DPR A 8 41.748 23.107 -21.921 1.00 0.00 C HETATM 127 CG DPR A 8 40.443 23.632 -22.497 1.00 0.00 C HETATM 128 CD DPR A 8 39.638 24.034 -21.259 1.00 0.00 C HETATM 129 C DPR A 8 41.017 20.902 -20.698 1.00 0.00 C HETATM 130 O DPR A 8 39.850 20.510 -20.838 1.00 0.00 O HETATM 0 HG3 DPR A 8 40.610 24.481 -23.159 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.927 22.869 -23.080 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.575 23.840 -21.404 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.742 25.099 -21.054 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.458 23.916 -21.751 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.225 22.403 -22.603 1.00 0.00 H new HETATM 0 HA DPR A 8 42.201 22.424 -19.915 1.00 0.00 H new ATOM 138 N SER A 9 42.072 20.099 -20.534 1.00 0.00 N ATOM 139 CA SER A 9 41.952 18.633 -20.289 1.00 0.00 C ATOM 140 C SER A 9 41.624 18.271 -18.786 1.00 0.00 C ATOM 141 O SER A 9 42.173 17.294 -18.252 1.00 0.00 O ATOM 142 CB SER A 9 43.271 18.003 -20.783 1.00 0.00 C ATOM 143 OG SER A 9 43.433 18.172 -22.186 1.00 0.00 O ATOM 0 H SER A 9 43.036 20.431 -20.565 1.00 0.00 H new ATOM 0 HA SER A 9 41.100 18.228 -20.835 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.112 18.459 -20.261 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.282 16.941 -20.539 1.00 0.00 H new ATOM 0 HG SER A 9 44.278 17.764 -22.469 1.00 0.00 H new ATOM 149 N TYR A 10 40.718 19.029 -18.091 1.00 0.00 N ATOM 150 CA TYR A 10 40.505 18.910 -16.624 1.00 0.00 C ATOM 151 C TYR A 10 38.983 19.079 -16.395 1.00 0.00 C ATOM 152 O TYR A 10 38.452 20.196 -16.352 1.00 0.00 O ATOM 153 CB TYR A 10 41.384 19.927 -15.817 1.00 0.00 C ATOM 154 CG TYR A 10 41.992 19.353 -14.519 1.00 0.00 C ATOM 155 CD1 TYR A 10 43.228 18.712 -14.549 1.00 0.00 C ATOM 156 CD2 TYR A 10 41.300 19.426 -13.317 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.751 18.148 -13.405 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.830 18.858 -12.176 1.00 0.00 C ATOM 159 CZ TYR A 10 43.054 18.221 -12.217 1.00 0.00 C ATOM 160 OH TYR A 10 43.570 17.653 -11.082 1.00 0.00 O ATOM 0 H TYR A 10 40.124 19.730 -18.534 1.00 0.00 H new ATOM 0 HA TYR A 10 40.828 17.939 -16.249 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.192 20.279 -16.458 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.775 20.796 -15.566 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.781 18.656 -15.475 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.345 19.928 -13.275 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.708 17.648 -13.439 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.284 18.912 -11.246 1.00 0.00 H new ATOM 0 HH TYR A 10 42.953 17.797 -10.335 1.00 0.00 H new ATOM 170 N THR A 11 38.321 17.916 -16.260 1.00 0.00 N ATOM 171 CA THR A 11 36.842 17.776 -16.135 1.00 0.00 C ATOM 172 C THR A 11 36.464 18.087 -14.652 1.00 0.00 C ATOM 173 O THR A 11 36.828 17.303 -13.766 1.00 0.00 O ATOM 174 CB THR A 11 36.411 16.345 -16.608 1.00 0.00 C ATOM 175 OG1 THR A 11 37.071 15.979 -17.816 1.00 0.00 O ATOM 176 CG2 THR A 11 34.908 16.149 -16.889 1.00 0.00 C ATOM 0 H THR A 11 38.804 17.018 -16.233 1.00 0.00 H new ATOM 0 HA THR A 11 36.304 18.477 -16.773 1.00 0.00 H new ATOM 0 HB THR A 11 36.688 15.726 -15.755 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.784 15.082 -18.086 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.728 15.123 -17.209 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.339 16.351 -15.982 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.592 16.835 -17.675 1.00 0.00 H new ATOM 184 N PHE A 12 35.771 19.228 -14.412 1.00 0.00 N ATOM 185 CA PHE A 12 35.332 19.640 -13.047 1.00 0.00 C ATOM 186 C PHE A 12 33.921 19.034 -12.786 1.00 0.00 C ATOM 187 O PHE A 12 32.891 19.639 -13.113 1.00 0.00 O ATOM 188 CB PHE A 12 35.385 21.191 -12.908 1.00 0.00 C ATOM 189 CG PHE A 12 36.794 21.780 -12.678 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.600 22.133 -13.754 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.276 21.959 -11.385 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.861 22.651 -13.535 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.534 22.484 -11.175 1.00 0.00 C ATOM 194 CZ PHE A 12 39.328 22.829 -12.249 1.00 0.00 C ATOM 0 H PHE A 12 35.502 19.883 -15.146 1.00 0.00 H new ATOM 0 HA PHE A 12 36.005 19.255 -12.280 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.965 21.636 -13.810 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.744 21.488 -12.078 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.239 22.002 -14.763 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.661 21.685 -10.540 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.485 22.918 -14.375 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.898 22.625 -10.168 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.314 23.238 -12.083 1.00 0.00 H new ATOM 204 N ARG A 13 33.916 17.808 -12.216 1.00 0.00 N ATOM 205 CA ARG A 13 32.674 17.073 -11.846 1.00 0.00 C ATOM 206 C ARG A 13 32.429 17.316 -10.331 1.00 0.00 C ATOM 207 O ARG A 13 33.350 17.142 -9.521 1.00 0.00 O ATOM 208 CB ARG A 13 32.778 15.536 -12.086 1.00 0.00 C ATOM 209 CG ARG A 13 32.756 15.069 -13.556 1.00 0.00 C ATOM 210 CD ARG A 13 32.809 13.550 -13.751 1.00 0.00 C ATOM 211 NE ARG A 13 32.810 13.219 -15.199 1.00 0.00 N ATOM 212 CZ ARG A 13 33.089 12.008 -15.747 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.414 10.892 -15.078 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.036 11.921 -17.063 1.00 0.00 N ATOM 0 H ARG A 13 34.770 17.296 -11.997 1.00 0.00 H new ATOM 0 HA ARG A 13 31.861 17.441 -12.473 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.701 15.180 -11.628 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.955 15.052 -11.561 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.851 15.450 -14.030 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.602 15.517 -14.077 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.704 13.146 -13.277 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.953 13.083 -13.264 1.00 0.00 H new ATOM 0 HE ARG A 13 32.579 13.974 -15.844 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.469 10.906 -14.060 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.606 10.029 -15.588 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.794 12.741 -17.619 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.237 11.034 -17.524 1.00 0.00 H new ATOM 228 N GLY A 14 31.177 17.662 -9.987 1.00 0.00 N ATOM 229 CA GLY A 14 30.756 17.888 -8.586 1.00 0.00 C ATOM 230 C GLY A 14 29.212 18.118 -8.413 1.00 0.00 C ATOM 231 O GLY A 14 28.643 18.588 -9.406 1.00 0.00 O ATOM 0 H GLY A 14 30.428 17.794 -10.666 1.00 0.00 H new ATOM 0 HA2 GLY A 14 31.055 17.030 -7.984 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.288 18.754 -8.192 1.00 0.00 H new ATOM 235 N PRO A 15 28.467 17.882 -7.265 1.00 0.00 N ATOM 236 CA PRO A 15 27.013 18.195 -7.187 1.00 0.00 C ATOM 237 C PRO A 15 26.725 19.695 -6.864 1.00 0.00 C ATOM 238 O PRO A 15 27.502 20.335 -6.145 1.00 0.00 O ATOM 239 CB PRO A 15 26.516 17.210 -6.117 1.00 0.00 C ATOM 240 CG PRO A 15 27.687 16.992 -5.162 1.00 0.00 C ATOM 241 CD PRO A 15 28.914 17.125 -6.060 1.00 0.00 C ATOM 0 HA PRO A 15 26.491 18.073 -8.136 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.652 17.613 -5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.202 16.269 -6.570 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.694 17.732 -4.362 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.641 16.011 -4.689 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.718 17.652 -5.545 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.301 16.145 -6.338 1.00 0.00 H new ATOM 249 N GLY A 16 25.593 20.202 -7.399 1.00 0.00 N ATOM 250 CA GLY A 16 25.105 21.583 -7.155 1.00 0.00 C ATOM 251 C GLY A 16 25.860 22.618 -8.005 1.00 0.00 C ATOM 252 O GLY A 16 27.014 22.898 -7.674 1.00 0.00 O ATOM 0 H GLY A 16 24.986 19.663 -8.017 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.040 21.636 -7.380 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.220 21.827 -6.099 1.00 0.00 H new ATOM 256 N CYS A 17 25.212 23.165 -9.058 1.00 0.00 N ATOM 257 CA CYS A 17 25.876 24.004 -10.098 1.00 0.00 C ATOM 258 C CYS A 17 26.223 25.444 -9.523 1.00 0.00 C ATOM 259 O CYS A 17 25.238 26.163 -9.303 1.00 0.00 O ATOM 260 CB CYS A 17 25.002 24.055 -11.365 1.00 0.00 C ATOM 261 SG CYS A 17 24.594 22.395 -11.960 1.00 0.00 S ATOM 0 H CYS A 17 24.212 23.041 -9.217 1.00 0.00 H new ATOM 0 HA CYS A 17 26.827 23.552 -10.381 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.083 24.602 -11.152 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.526 24.604 -12.147 1.00 0.00 H new ATOM 266 N PRO A 18 27.494 25.922 -9.210 1.00 0.00 N ATOM 267 CA PRO A 18 27.719 27.192 -8.459 1.00 0.00 C ATOM 268 C PRO A 18 27.974 28.469 -9.335 1.00 0.00 C ATOM 269 O PRO A 18 27.176 29.407 -9.245 1.00 0.00 O ATOM 270 CB PRO A 18 28.804 26.754 -7.450 1.00 0.00 C ATOM 271 CG PRO A 18 29.688 25.759 -8.205 1.00 0.00 C ATOM 272 CD PRO A 18 28.766 25.147 -9.259 1.00 0.00 C ATOM 0 HA PRO A 18 26.837 27.588 -7.955 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.384 27.609 -7.102 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.357 26.292 -6.569 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.541 26.257 -8.666 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.087 24.996 -7.536 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.217 25.204 -10.250 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.586 24.092 -9.051 1.00 0.00 H new ATOM 280 N THR A 19 29.060 28.485 -10.143 1.00 0.00 N ATOM 281 CA THR A 19 29.499 29.647 -10.972 1.00 0.00 C ATOM 282 C THR A 19 29.153 29.418 -12.479 1.00 0.00 C ATOM 283 O THR A 19 28.935 28.286 -12.930 1.00 0.00 O ATOM 284 CB THR A 19 30.984 30.049 -10.671 1.00 0.00 C ATOM 285 OG1 THR A 19 31.256 31.224 -11.422 1.00 0.00 O ATOM 286 CG2 THR A 19 32.148 29.068 -10.954 1.00 0.00 C ATOM 0 H THR A 19 29.673 27.676 -10.243 1.00 0.00 H new ATOM 0 HA THR A 19 28.928 30.530 -10.685 1.00 0.00 H new ATOM 0 HB THR A 19 30.989 30.125 -9.584 1.00 0.00 H new ATOM 0 HG1 THR A 19 31.186 32.008 -10.839 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.093 29.535 -10.678 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.008 28.159 -10.369 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.163 28.818 -12.015 1.00 0.00 H new ATOM 294 N VAL A 20 29.053 30.544 -13.227 1.00 0.00 N ATOM 295 CA VAL A 20 28.951 30.583 -14.723 1.00 0.00 C ATOM 296 C VAL A 20 29.531 31.957 -15.173 1.00 0.00 C ATOM 297 O VAL A 20 28.831 32.938 -15.448 1.00 0.00 O ATOM 298 CB VAL A 20 27.573 30.164 -15.340 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.302 30.943 -14.907 1.00 0.00 C ATOM 300 CG2 VAL A 20 27.548 29.912 -16.873 1.00 0.00 C ATOM 0 H VAL A 20 29.040 31.474 -12.807 1.00 0.00 H new ATOM 0 HA VAL A 20 29.550 29.780 -15.152 1.00 0.00 H new ATOM 0 HB VAL A 20 27.502 29.198 -14.840 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.432 30.534 -15.421 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.166 30.847 -13.830 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.415 31.996 -15.166 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.541 29.629 -17.179 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.844 30.821 -17.396 1.00 0.00 H new ATOM 0 HG23 VAL A 20 28.242 29.109 -17.121 1.00 0.00 H new ATOM 310 N LYS A 21 30.853 31.874 -15.256 1.00 0.00 N ATOM 311 CA LYS A 21 31.743 32.889 -15.876 1.00 0.00 C ATOM 312 C LYS A 21 31.772 32.797 -17.450 1.00 0.00 C ATOM 313 O LYS A 21 31.415 31.720 -17.948 1.00 0.00 O ATOM 314 CB LYS A 21 33.175 32.824 -15.228 1.00 0.00 C ATOM 315 CG LYS A 21 33.511 33.811 -14.081 1.00 0.00 C ATOM 316 CD LYS A 21 32.926 33.477 -12.694 1.00 0.00 C ATOM 317 CE LYS A 21 33.321 34.465 -11.589 1.00 0.00 C ATOM 318 NZ LYS A 21 32.708 34.066 -10.313 1.00 0.00 N ATOM 0 H LYS A 21 31.368 31.076 -14.885 1.00 0.00 H new ATOM 0 HA LYS A 21 31.328 33.874 -15.664 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.322 31.813 -14.849 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.906 32.977 -16.022 1.00 0.00 H new ATOM 0 HG2 LYS A 21 34.595 33.871 -13.989 1.00 0.00 H new ATOM 0 HG3 LYS A 21 33.161 34.802 -14.370 1.00 0.00 H new ATOM 0 HD2 LYS A 21 31.839 33.448 -12.768 1.00 0.00 H new ATOM 0 HD3 LYS A 21 33.252 32.478 -12.406 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.406 34.494 -11.487 1.00 0.00 H new ATOM 0 HE3 LYS A 21 32.999 35.471 -11.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 32.981 34.741 -9.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 31.673 34.060 -10.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 33.036 33.114 -10.053 1.00 0.00 H new ATOM 332 N PRO A 22 32.179 33.833 -18.286 1.00 0.00 N ATOM 333 CA PRO A 22 31.958 33.817 -19.758 1.00 0.00 C ATOM 334 C PRO A 22 32.916 32.831 -20.477 1.00 0.00 C ATOM 335 O PRO A 22 34.133 33.048 -20.482 1.00 0.00 O ATOM 336 CB PRO A 22 32.108 35.294 -20.178 1.00 0.00 C ATOM 337 CG PRO A 22 31.956 36.068 -18.868 1.00 0.00 C ATOM 338 CD PRO A 22 32.646 35.180 -17.858 1.00 0.00 C ATOM 0 HA PRO A 22 30.977 33.439 -20.046 1.00 0.00 H new ATOM 0 HB2 PRO A 22 33.077 35.481 -20.642 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.347 35.582 -20.903 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.423 37.051 -18.925 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.908 36.227 -18.614 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.731 35.272 -17.903 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.349 35.412 -16.835 1.00 0.00 H new HETATM 346 N DAL A 23 32.336 31.750 -21.055 1.00 0.00 N HETATM 347 CA DAL A 23 33.084 30.569 -21.587 1.00 0.00 C HETATM 348 CB DAL A 23 33.688 30.824 -22.994 1.00 0.00 C HETATM 349 C DAL A 23 32.143 29.320 -21.540 1.00 0.00 C HETATM 350 O DAL A 23 31.638 28.842 -22.566 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.888 31.055 -23.697 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.382 31.663 -22.945 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.219 29.933 -23.329 1.00 0.00 H new HETATM 0 HA DAL A 23 33.951 30.380 -20.954 1.00 0.00 H new ATOM 356 N ILE A 24 31.883 28.800 -20.308 1.00 0.00 N ATOM 357 CA ILE A 24 31.180 27.503 -20.051 1.00 0.00 C ATOM 358 C ILE A 24 29.647 27.702 -20.371 1.00 0.00 C ATOM 359 O ILE A 24 29.034 28.718 -20.020 1.00 0.00 O ATOM 360 CB ILE A 24 31.414 26.868 -18.606 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.849 27.017 -17.950 1.00 0.00 C ATOM 362 CG2 ILE A 24 30.988 25.346 -18.571 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.873 26.962 -16.416 1.00 0.00 C ATOM 0 H ILE A 24 32.159 29.276 -19.449 1.00 0.00 H new ATOM 0 HA ILE A 24 31.623 26.761 -20.715 1.00 0.00 H new ATOM 0 HB ILE A 24 30.768 27.490 -17.986 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.492 26.226 -18.336 1.00 0.00 H new ATOM 0 HG13 ILE A 24 33.281 27.965 -18.271 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.160 24.943 -17.573 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.931 25.258 -18.821 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.579 24.786 -19.295 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.899 27.073 -16.064 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.262 27.770 -16.013 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.476 26.004 -16.080 1.00 0.00 H new ATOM 375 N SER A 25 29.105 26.649 -20.992 1.00 0.00 N ATOM 376 CA SER A 25 27.665 26.438 -21.195 1.00 0.00 C ATOM 377 C SER A 25 27.414 25.094 -20.465 1.00 0.00 C ATOM 378 O SER A 25 27.742 24.028 -21.005 1.00 0.00 O ATOM 379 CB SER A 25 27.455 26.422 -22.718 1.00 0.00 C ATOM 380 OG SER A 25 26.083 26.211 -23.017 1.00 0.00 O ATOM 0 H SER A 25 29.673 25.896 -21.380 1.00 0.00 H new ATOM 0 HA SER A 25 26.972 27.185 -20.807 1.00 0.00 H new ATOM 0 HB2 SER A 25 27.789 27.366 -23.149 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.059 25.634 -23.168 1.00 0.00 H new ATOM 0 HG SER A 25 25.957 26.204 -23.989 1.00 0.00 H new ATOM 386 N LEU A 26 26.908 25.155 -19.203 1.00 0.00 N ATOM 387 CA LEU A 26 26.825 23.973 -18.291 1.00 0.00 C ATOM 388 C LEU A 26 25.759 22.931 -18.752 1.00 0.00 C ATOM 389 O LEU A 26 24.711 23.314 -19.285 1.00 0.00 O ATOM 390 CB LEU A 26 26.608 24.431 -16.794 1.00 0.00 C ATOM 391 CG LEU A 26 27.749 25.028 -15.887 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.960 24.101 -15.653 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.205 26.453 -16.279 1.00 0.00 C ATOM 0 H LEU A 26 26.548 26.015 -18.789 1.00 0.00 H new ATOM 0 HA LEU A 26 27.783 23.456 -18.343 1.00 0.00 H new ATOM 0 HB2 LEU A 26 25.813 25.176 -16.815 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.218 23.563 -16.262 1.00 0.00 H new ATOM 0 HG LEU A 26 27.244 25.111 -14.924 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.687 24.606 -15.017 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.628 23.184 -15.167 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.422 23.858 -16.610 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.992 26.783 -15.601 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.586 26.445 -17.300 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.359 27.137 -16.212 1.00 0.00 H new ATOM 405 N ARG A 27 26.087 21.634 -18.565 1.00 0.00 N ATOM 406 CA ARG A 27 25.113 20.506 -18.746 1.00 0.00 C ATOM 407 C ARG A 27 24.531 20.069 -17.357 1.00 0.00 C ATOM 408 O ARG A 27 24.437 18.882 -17.012 1.00 0.00 O ATOM 409 CB ARG A 27 25.762 19.346 -19.571 1.00 0.00 C ATOM 410 CG ARG A 27 25.896 19.567 -21.101 1.00 0.00 C ATOM 411 CD ARG A 27 26.550 18.397 -21.851 1.00 0.00 C ATOM 412 NE ARG A 27 26.643 18.708 -23.304 1.00 0.00 N ATOM 413 CZ ARG A 27 25.838 18.234 -24.292 1.00 0.00 C ATOM 414 NH1 ARG A 27 24.805 17.394 -24.133 1.00 0.00 N ATOM 415 NH2 ARG A 27 26.097 18.638 -25.521 1.00 0.00 N ATOM 0 H ARG A 27 27.020 21.329 -18.287 1.00 0.00 H new ATOM 0 HA ARG A 27 24.259 20.837 -19.337 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.756 19.156 -19.167 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.174 18.443 -19.408 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.905 19.744 -21.519 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.482 20.469 -21.277 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.545 18.207 -21.448 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.967 17.488 -21.702 1.00 0.00 H new ATOM 0 HE ARG A 27 27.389 19.343 -23.588 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.564 17.053 -23.203 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.260 17.096 -24.942 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.872 19.278 -25.695 1.00 0.00 H new ATOM 0 HH22 ARG A 27 25.522 18.311 -26.297 1.00 0.00 H new ATOM 429 N CYS A 28 24.020 21.087 -16.634 1.00 0.00 N ATOM 430 CA CYS A 28 23.540 20.993 -15.236 1.00 0.00 C ATOM 431 C CYS A 28 22.378 19.986 -14.938 1.00 0.00 C ATOM 432 O CYS A 28 22.514 19.257 -13.949 1.00 0.00 O ATOM 433 CB CYS A 28 23.238 22.429 -14.745 1.00 0.00 C ATOM 434 SG CYS A 28 22.878 22.433 -12.980 1.00 0.00 S ATOM 0 H CYS A 28 23.926 22.028 -17.017 1.00 0.00 H new ATOM 0 HA CYS A 28 24.346 20.535 -14.662 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.091 23.076 -14.949 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.390 22.837 -15.296 1.00 0.00 H new ATOM 439 N GLU A 29 21.286 19.942 -15.749 1.00 0.00 N ATOM 440 CA GLU A 29 20.136 19.024 -15.546 1.00 0.00 C ATOM 441 C GLU A 29 19.858 18.388 -16.917 1.00 0.00 C ATOM 442 O GLU A 29 19.479 19.110 -17.867 1.00 0.00 O ATOM 443 CB GLU A 29 18.932 19.807 -14.940 1.00 0.00 C ATOM 444 CG GLU A 29 17.737 18.996 -14.378 1.00 0.00 C ATOM 445 CD GLU A 29 17.980 18.357 -13.010 1.00 0.00 C ATOM 446 OE1 GLU A 29 18.353 17.195 -12.861 1.00 0.00 O ATOM 447 OE2 GLU A 29 17.731 19.233 -11.986 1.00 0.00 O ATOM 448 OXT GLU A 29 20.022 17.155 -17.042 1.00 0.00 O ATOM 0 H GLU A 29 21.181 20.546 -16.564 1.00 0.00 H new ATOM 0 HA GLU A 29 20.337 18.230 -14.827 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.315 20.436 -14.136 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.548 20.475 -15.711 1.00 0.00 H new ATOM 0 HG2 GLU A 29 16.871 19.654 -14.307 1.00 0.00 H new ATOM 0 HG3 GLU A 29 17.483 18.211 -15.090 1.00 0.00 H new TER 456 GLU A 29