USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 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 Single : A 1 SER N :NH3+ 169:sc= 0.865 (180deg=0.812) 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= -0.205 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= -0.123 USER MOD Single : A 19 THR OG1 : rot 170:sc= -0.126 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 21.970 20.381 -10.646 1.00 0.00 N ATOM 2 CA SER A 1 22.087 19.229 -9.722 1.00 0.00 C ATOM 3 C SER A 1 23.373 18.367 -9.871 1.00 0.00 C ATOM 4 O SER A 1 23.993 18.093 -8.838 1.00 0.00 O ATOM 5 CB SER A 1 20.786 18.409 -9.762 1.00 0.00 C ATOM 6 OG SER A 1 20.624 17.821 -11.044 1.00 0.00 O ATOM 0 H1 SER A 1 21.008 20.772 -10.593 1.00 0.00 H new ATOM 0 H2 SER A 1 22.657 21.114 -10.376 1.00 0.00 H new ATOM 0 H3 SER A 1 22.163 20.067 -11.618 1.00 0.00 H new ATOM 0 HA SER A 1 22.218 19.644 -8.723 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.812 17.633 -8.997 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.934 19.051 -9.537 1.00 0.00 H new ATOM 0 HG SER A 1 19.795 17.299 -11.062 1.00 0.00 H new ATOM 14 N LYS A 2 23.764 17.937 -11.100 1.00 0.00 N ATOM 15 CA LYS A 2 24.988 17.152 -11.381 1.00 0.00 C ATOM 16 C LYS A 2 25.628 17.861 -12.619 1.00 0.00 C ATOM 17 O LYS A 2 25.261 17.573 -13.767 1.00 0.00 O ATOM 18 CB LYS A 2 24.563 15.662 -11.583 1.00 0.00 C ATOM 19 CG LYS A 2 25.722 14.653 -11.719 1.00 0.00 C ATOM 20 CD LYS A 2 25.274 13.190 -11.924 1.00 0.00 C ATOM 21 CE LYS A 2 26.448 12.208 -12.058 1.00 0.00 C ATOM 22 NZ LYS A 2 25.948 10.837 -12.250 1.00 0.00 N ATOM 0 H LYS A 2 23.221 18.133 -11.941 1.00 0.00 H new ATOM 0 HA LYS A 2 25.735 17.120 -10.588 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.941 15.362 -10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 2 23.942 15.598 -12.476 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.349 14.949 -12.560 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.342 14.708 -10.824 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.650 12.887 -11.083 1.00 0.00 H new ATOM 0 HD3 LYS A 2 24.654 13.129 -12.819 1.00 0.00 H new ATOM 0 HE2 LYS A 2 27.076 12.495 -12.901 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.072 12.253 -11.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 26.752 10.184 -12.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 25.367 10.562 -11.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.371 10.796 -13.114 1.00 0.00 H new ATOM 36 N TYR A 3 26.558 18.799 -12.345 1.00 0.00 N ATOM 37 CA TYR A 3 27.249 19.618 -13.381 1.00 0.00 C ATOM 38 C TYR A 3 28.570 18.923 -13.860 1.00 0.00 C ATOM 39 O TYR A 3 29.245 18.264 -13.059 1.00 0.00 O ATOM 40 CB TYR A 3 27.426 21.077 -12.844 1.00 0.00 C ATOM 41 CG TYR A 3 28.511 21.320 -11.772 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.837 21.491 -12.152 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.197 21.273 -10.424 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.825 21.611 -11.202 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.192 21.371 -9.477 1.00 0.00 C ATOM 46 CZ TYR A 3 30.506 21.550 -9.861 1.00 0.00 C ATOM 47 OH TYR A 3 31.492 21.648 -8.914 1.00 0.00 O ATOM 0 H TYR A 3 26.858 19.016 -11.395 1.00 0.00 H new ATOM 0 HA TYR A 3 26.643 19.692 -14.284 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.644 21.723 -13.694 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.470 21.402 -12.433 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.094 21.530 -13.200 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.169 21.159 -10.114 1.00 0.00 H new ATOM 0 HE1 TYR A 3 31.851 21.753 -11.506 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.943 21.307 -8.428 1.00 0.00 H new ATOM 0 HH TYR A 3 31.094 21.587 -8.020 1.00 0.00 H new ATOM 57 N GLU A 4 28.944 19.144 -15.139 1.00 0.00 N ATOM 58 CA GLU A 4 30.269 18.766 -15.712 1.00 0.00 C ATOM 59 C GLU A 4 30.759 20.043 -16.454 1.00 0.00 C ATOM 60 O GLU A 4 30.075 20.489 -17.385 1.00 0.00 O ATOM 61 CB GLU A 4 30.087 17.515 -16.620 1.00 0.00 C ATOM 62 CG GLU A 4 31.338 16.938 -17.329 1.00 0.00 C ATOM 63 CD GLU A 4 31.115 15.674 -18.169 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.018 15.244 -18.532 1.00 0.00 O ATOM 65 OE2 GLU A 4 32.308 15.083 -18.489 1.00 0.00 O ATOM 0 H GLU A 4 28.331 19.596 -15.818 1.00 0.00 H new ATOM 0 HA GLU A 4 31.019 18.472 -14.977 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.654 16.722 -16.011 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.354 17.764 -17.388 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.753 17.711 -17.976 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.091 16.718 -16.572 1.00 0.00 H new ATOM 73 N TYR A 5 31.953 20.569 -16.077 1.00 0.00 N ATOM 74 CA TYR A 5 32.614 21.681 -16.831 1.00 0.00 C ATOM 75 C TYR A 5 34.093 21.377 -17.151 1.00 0.00 C ATOM 76 O TYR A 5 34.934 21.388 -16.246 1.00 0.00 O ATOM 77 CB TYR A 5 32.412 23.059 -16.181 1.00 0.00 C ATOM 78 CG TYR A 5 33.039 23.460 -14.828 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.356 23.903 -14.775 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.247 23.587 -13.690 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.871 24.429 -13.606 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.766 24.118 -12.527 1.00 0.00 C ATOM 83 CZ TYR A 5 34.079 24.534 -12.482 1.00 0.00 C ATOM 84 OH TYR A 5 34.589 25.076 -11.332 1.00 0.00 O ATOM 0 H TYR A 5 32.479 20.249 -15.264 1.00 0.00 H new ATOM 0 HA TYR A 5 32.100 21.738 -17.790 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.754 23.795 -16.909 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.336 23.193 -16.073 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.980 23.835 -15.654 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.216 23.267 -13.718 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.899 24.760 -13.572 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.142 24.208 -11.650 1.00 0.00 H new ATOM 0 HH TYR A 5 33.899 25.076 -10.636 1.00 0.00 H new ATOM 94 N THR A 6 34.380 21.133 -18.450 1.00 0.00 N ATOM 95 CA THR A 6 35.710 20.703 -18.944 1.00 0.00 C ATOM 96 C THR A 6 36.437 21.993 -19.421 1.00 0.00 C ATOM 97 O THR A 6 36.217 22.463 -20.545 1.00 0.00 O ATOM 98 CB THR A 6 35.502 19.603 -20.037 1.00 0.00 C ATOM 99 OG1 THR A 6 34.520 18.649 -19.639 1.00 0.00 O ATOM 100 CG2 THR A 6 36.748 18.781 -20.393 1.00 0.00 C ATOM 0 H THR A 6 33.688 21.230 -19.193 1.00 0.00 H new ATOM 0 HA THR A 6 36.342 20.235 -18.189 1.00 0.00 H new ATOM 0 HB THR A 6 35.203 20.188 -20.907 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.412 17.977 -20.344 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.494 18.048 -21.159 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.526 19.445 -20.770 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.110 18.265 -19.504 1.00 0.00 H new ATOM 108 N VAL A 7 37.277 22.547 -18.521 1.00 0.00 N ATOM 109 CA VAL A 7 38.079 23.787 -18.790 1.00 0.00 C ATOM 110 C VAL A 7 39.531 23.235 -19.083 1.00 0.00 C ATOM 111 O VAL A 7 40.090 22.763 -18.084 1.00 0.00 O ATOM 112 CB VAL A 7 37.906 24.890 -17.663 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.920 26.076 -17.700 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.472 25.510 -17.600 1.00 0.00 C ATOM 0 H VAL A 7 37.427 22.160 -17.589 1.00 0.00 H new ATOM 0 HA VAL A 7 37.744 24.371 -19.647 1.00 0.00 H new ATOM 0 HB VAL A 7 38.110 24.297 -16.771 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.704 26.765 -16.884 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.934 25.691 -17.591 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.831 26.601 -18.651 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.432 26.255 -16.806 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.238 25.983 -18.554 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.744 24.724 -17.397 1.00 0.00 H new HETATM 124 N DPR A 8 40.189 23.217 -20.317 1.00 0.00 N HETATM 125 CA DPR A 8 41.485 22.515 -20.524 1.00 0.00 C HETATM 126 CB DPR A 8 42.032 23.130 -21.822 1.00 0.00 C HETATM 127 CG DPR A 8 40.801 23.488 -22.636 1.00 0.00 C HETATM 128 CD DPR A 8 39.783 23.911 -21.575 1.00 0.00 C HETATM 129 C DPR A 8 41.305 20.965 -20.524 1.00 0.00 C HETATM 130 O DPR A 8 40.208 20.447 -20.774 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.006 24.295 -23.340 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.444 22.639 -23.219 1.00 0.00 H new HETATM 0 HD3 DPR A 8 38.772 23.627 -21.869 1.00 0.00 H new HETATM 0 HD2 DPR A 8 39.784 24.993 -21.442 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.639 24.012 -21.616 1.00 0.00 H new HETATM 0 HB2 DPR A 8 42.667 22.424 -22.357 1.00 0.00 H new HETATM 0 HA DPR A 8 42.205 22.654 -19.718 1.00 0.00 H new ATOM 138 N SER A 9 42.398 20.281 -20.161 1.00 0.00 N ATOM 139 CA SER A 9 42.359 18.838 -19.790 1.00 0.00 C ATOM 140 C SER A 9 41.979 18.641 -18.272 1.00 0.00 C ATOM 141 O SER A 9 42.654 17.894 -17.546 1.00 0.00 O ATOM 142 CB SER A 9 43.711 18.224 -20.205 1.00 0.00 C ATOM 143 OG SER A 9 43.884 18.279 -21.615 1.00 0.00 O ATOM 0 H SER A 9 43.329 20.695 -20.113 1.00 0.00 H new ATOM 0 HA SER A 9 41.569 18.307 -20.320 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.524 18.760 -19.714 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.763 17.188 -19.869 1.00 0.00 H new ATOM 0 HG SER A 9 44.749 17.885 -21.854 1.00 0.00 H new ATOM 149 N TYR A 10 40.874 19.292 -17.789 1.00 0.00 N ATOM 150 CA TYR A 10 40.430 19.230 -16.373 1.00 0.00 C ATOM 151 C TYR A 10 38.881 19.251 -16.446 1.00 0.00 C ATOM 152 O TYR A 10 38.257 20.306 -16.617 1.00 0.00 O ATOM 153 CB TYR A 10 41.037 20.377 -15.489 1.00 0.00 C ATOM 154 CG TYR A 10 41.677 19.901 -14.166 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.916 19.788 -13.009 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.023 19.547 -14.124 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.490 19.330 -11.840 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.590 19.090 -12.952 1.00 0.00 C ATOM 159 CZ TYR A 10 42.825 18.982 -11.810 1.00 0.00 C ATOM 160 OH TYR A 10 43.388 18.523 -10.648 1.00 0.00 O ATOM 0 H TYR A 10 40.273 19.871 -18.376 1.00 0.00 H new ATOM 0 HA TYR A 10 40.789 18.331 -15.872 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.791 20.906 -16.072 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.250 21.095 -15.259 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.871 20.060 -13.024 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.627 19.631 -15.015 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.892 19.244 -10.945 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.635 18.816 -12.929 1.00 0.00 H new ATOM 0 HH TYR A 10 44.335 18.322 -10.800 1.00 0.00 H new ATOM 170 N THR A 11 38.307 18.041 -16.325 1.00 0.00 N ATOM 171 CA THR A 11 36.844 17.775 -16.401 1.00 0.00 C ATOM 172 C THR A 11 36.301 17.958 -14.953 1.00 0.00 C ATOM 173 O THR A 11 36.547 17.081 -14.113 1.00 0.00 O ATOM 174 CB THR A 11 36.615 16.359 -17.028 1.00 0.00 C ATOM 175 OG1 THR A 11 37.391 16.199 -18.213 1.00 0.00 O ATOM 176 CG2 THR A 11 35.168 16.022 -17.435 1.00 0.00 C ATOM 0 H THR A 11 38.854 17.194 -16.168 1.00 0.00 H new ATOM 0 HA THR A 11 36.297 18.457 -17.052 1.00 0.00 H new ATOM 0 HB THR A 11 36.905 15.690 -16.218 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.235 15.307 -18.588 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.133 15.017 -17.856 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.523 16.070 -16.558 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.823 16.740 -18.179 1.00 0.00 H new ATOM 184 N PHE A 12 35.621 19.101 -14.666 1.00 0.00 N ATOM 185 CA PHE A 12 35.123 19.403 -13.291 1.00 0.00 C ATOM 186 C PHE A 12 33.682 18.826 -13.157 1.00 0.00 C ATOM 187 O PHE A 12 32.685 19.500 -13.454 1.00 0.00 O ATOM 188 CB PHE A 12 35.192 20.919 -12.980 1.00 0.00 C ATOM 189 CG PHE A 12 36.603 21.516 -12.802 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.212 21.537 -11.552 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.277 22.058 -13.890 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.463 22.098 -11.395 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.528 22.619 -13.725 1.00 0.00 C ATOM 194 CZ PHE A 12 39.121 22.641 -12.479 1.00 0.00 C ATOM 0 H PHE A 12 35.406 19.821 -15.356 1.00 0.00 H new ATOM 0 HA PHE A 12 35.764 18.927 -12.548 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.692 21.457 -13.786 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.623 21.108 -12.070 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.703 21.112 -10.699 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.820 22.040 -14.869 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.928 22.112 -10.420 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.044 23.042 -14.574 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.098 23.083 -12.353 1.00 0.00 H new ATOM 204 N ARG A 13 33.608 17.548 -12.725 1.00 0.00 N ATOM 205 CA ARG A 13 32.324 16.852 -12.428 1.00 0.00 C ATOM 206 C ARG A 13 32.123 16.939 -10.889 1.00 0.00 C ATOM 207 O ARG A 13 33.037 16.598 -10.124 1.00 0.00 O ATOM 208 CB ARG A 13 32.322 15.348 -12.831 1.00 0.00 C ATOM 209 CG ARG A 13 32.306 15.035 -14.345 1.00 0.00 C ATOM 210 CD ARG A 13 32.239 13.540 -14.680 1.00 0.00 C ATOM 211 NE ARG A 13 32.255 13.336 -16.149 1.00 0.00 N ATOM 212 CZ ARG A 13 32.305 12.143 -16.796 1.00 0.00 C ATOM 213 NH1 ARG A 13 32.349 10.932 -16.221 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.310 12.177 -18.116 1.00 0.00 N ATOM 0 H ARG A 13 34.431 16.966 -12.571 1.00 0.00 H new ATOM 0 HA ARG A 13 31.533 17.332 -13.004 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.204 14.878 -12.396 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.451 14.875 -12.377 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.451 15.536 -14.799 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.201 15.458 -14.801 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.083 13.021 -14.226 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.333 13.107 -14.256 1.00 0.00 H new ATOM 0 HE ARG A 13 32.226 14.174 -16.730 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.347 10.850 -15.204 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.385 10.093 -16.800 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.277 13.073 -18.603 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.347 11.308 -18.648 1.00 0.00 H new ATOM 228 N GLY A 14 30.915 17.354 -10.476 1.00 0.00 N ATOM 229 CA GLY A 14 30.553 17.486 -9.047 1.00 0.00 C ATOM 230 C GLY A 14 29.051 17.864 -8.799 1.00 0.00 C ATOM 231 O GLY A 14 28.514 18.483 -9.726 1.00 0.00 O ATOM 0 H GLY A 14 30.162 17.607 -11.116 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.768 16.545 -8.540 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.188 18.246 -8.591 1.00 0.00 H new ATOM 235 N PRO A 15 28.313 17.602 -7.652 1.00 0.00 N ATOM 236 CA PRO A 15 26.899 18.043 -7.503 1.00 0.00 C ATOM 237 C PRO A 15 26.759 19.526 -7.038 1.00 0.00 C ATOM 238 O PRO A 15 27.614 20.027 -6.298 1.00 0.00 O ATOM 239 CB PRO A 15 26.331 17.011 -6.514 1.00 0.00 C ATOM 240 CG PRO A 15 27.494 16.594 -5.618 1.00 0.00 C ATOM 241 CD PRO A 15 28.709 16.693 -6.536 1.00 0.00 C ATOM 0 HA PRO A 15 26.350 18.062 -8.444 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.521 17.441 -5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.919 16.151 -7.042 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.590 17.251 -4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.362 15.582 -5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.572 17.088 -5.999 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.992 15.711 -6.915 1.00 0.00 H new ATOM 249 N GLY A 16 25.657 20.175 -7.476 1.00 0.00 N ATOM 250 CA GLY A 16 25.287 21.552 -7.064 1.00 0.00 C ATOM 251 C GLY A 16 26.063 22.615 -7.859 1.00 0.00 C ATOM 252 O GLY A 16 27.246 22.804 -7.564 1.00 0.00 O ATOM 0 H GLY A 16 24.994 19.758 -8.129 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.217 21.699 -7.209 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.485 21.678 -6.000 1.00 0.00 H new ATOM 256 N CYS A 17 25.398 23.289 -8.823 1.00 0.00 N ATOM 257 CA CYS A 17 26.053 24.175 -9.827 1.00 0.00 C ATOM 258 C CYS A 17 26.531 25.533 -9.155 1.00 0.00 C ATOM 259 O CYS A 17 25.609 26.290 -8.821 1.00 0.00 O ATOM 260 CB CYS A 17 25.108 24.385 -11.032 1.00 0.00 C ATOM 261 SG CYS A 17 24.368 22.832 -11.608 1.00 0.00 S ATOM 0 H CYS A 17 24.385 23.237 -8.932 1.00 0.00 H new ATOM 0 HA CYS A 17 26.956 23.698 -10.209 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.316 25.080 -10.753 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.663 24.845 -11.850 1.00 0.00 H new ATOM 266 N PRO A 18 27.846 25.901 -8.873 1.00 0.00 N ATOM 267 CA PRO A 18 28.188 27.082 -8.030 1.00 0.00 C ATOM 268 C PRO A 18 28.378 28.408 -8.842 1.00 0.00 C ATOM 269 O PRO A 18 27.504 29.276 -8.744 1.00 0.00 O ATOM 270 CB PRO A 18 29.337 26.515 -7.163 1.00 0.00 C ATOM 271 CG PRO A 18 30.111 25.576 -8.088 1.00 0.00 C ATOM 272 CD PRO A 18 29.063 25.063 -9.076 1.00 0.00 C ATOM 0 HA PRO A 18 27.402 27.469 -7.382 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.977 27.313 -6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.949 25.982 -6.295 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.917 26.100 -8.601 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.566 24.757 -7.531 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.424 25.144 -10.101 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.844 24.010 -8.898 1.00 0.00 H new ATOM 280 N THR A 19 29.473 28.539 -9.628 1.00 0.00 N ATOM 281 CA THR A 19 29.735 29.688 -10.546 1.00 0.00 C ATOM 282 C THR A 19 29.242 29.341 -11.986 1.00 0.00 C ATOM 283 O THR A 19 29.158 28.167 -12.371 1.00 0.00 O ATOM 284 CB THR A 19 31.202 30.224 -10.451 1.00 0.00 C ATOM 285 OG1 THR A 19 31.293 31.356 -11.303 1.00 0.00 O ATOM 286 CG2 THR A 19 32.406 29.313 -10.795 1.00 0.00 C ATOM 0 H THR A 19 30.216 27.840 -9.647 1.00 0.00 H new ATOM 0 HA THR A 19 29.146 30.545 -10.220 1.00 0.00 H new ATOM 0 HB THR A 19 31.318 30.386 -9.379 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.146 31.814 -11.149 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.333 29.871 -10.666 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.409 28.448 -10.132 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.325 28.978 -11.829 1.00 0.00 H new ATOM 294 N VAL A 20 28.879 30.400 -12.743 1.00 0.00 N ATOM 295 CA VAL A 20 28.422 30.294 -14.175 1.00 0.00 C ATOM 296 C VAL A 20 28.984 31.595 -14.886 1.00 0.00 C ATOM 297 O VAL A 20 28.268 32.530 -15.268 1.00 0.00 O ATOM 298 CB VAL A 20 26.871 30.093 -14.348 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.385 29.894 -15.819 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.160 29.014 -13.470 1.00 0.00 C ATOM 0 H VAL A 20 28.889 31.358 -12.393 1.00 0.00 H new ATOM 0 HA VAL A 20 28.811 29.388 -14.640 1.00 0.00 H new ATOM 0 HB VAL A 20 26.562 31.066 -13.968 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.303 29.764 -15.830 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.652 30.769 -16.412 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.861 29.010 -16.243 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.096 28.997 -13.706 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.593 28.035 -13.675 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.294 29.257 -12.416 1.00 0.00 H new ATOM 310 N LYS A 21 30.284 31.502 -15.113 1.00 0.00 N ATOM 311 CA LYS A 21 31.139 32.533 -15.773 1.00 0.00 C ATOM 312 C LYS A 21 30.906 32.610 -17.336 1.00 0.00 C ATOM 313 O LYS A 21 30.465 31.581 -17.868 1.00 0.00 O ATOM 314 CB LYS A 21 32.641 32.309 -15.435 1.00 0.00 C ATOM 315 CG LYS A 21 33.092 32.732 -14.008 1.00 0.00 C ATOM 316 CD LYS A 21 34.547 32.351 -13.682 1.00 0.00 C ATOM 317 CE LYS A 21 35.007 32.794 -12.285 1.00 0.00 C ATOM 318 NZ LYS A 21 36.401 32.383 -12.057 1.00 0.00 N ATOM 0 H LYS A 21 30.817 30.677 -14.838 1.00 0.00 H new ATOM 0 HA LYS A 21 30.837 33.499 -15.369 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.868 31.251 -15.567 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.241 32.857 -16.161 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.976 33.811 -13.905 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.431 32.269 -13.275 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.656 31.270 -13.764 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.205 32.796 -14.429 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.919 33.876 -12.191 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.361 32.354 -11.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.702 32.688 -11.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.474 31.348 -12.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.014 32.823 -12.773 1.00 0.00 H new ATOM 332 N PRO A 22 31.172 33.720 -18.130 1.00 0.00 N ATOM 333 CA PRO A 22 30.684 33.844 -19.530 1.00 0.00 C ATOM 334 C PRO A 22 31.538 33.011 -20.526 1.00 0.00 C ATOM 335 O PRO A 22 32.642 33.420 -20.907 1.00 0.00 O ATOM 336 CB PRO A 22 30.651 35.367 -19.789 1.00 0.00 C ATOM 337 CG PRO A 22 30.775 35.985 -18.397 1.00 0.00 C ATOM 338 CD PRO A 22 31.705 35.033 -17.676 1.00 0.00 C ATOM 0 HA PRO A 22 29.692 33.420 -19.684 1.00 0.00 H new ATOM 0 HB2 PRO A 22 31.470 35.679 -20.438 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.724 35.668 -20.278 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.186 36.994 -18.440 1.00 0.00 H new ATOM 0 HG3 PRO A 22 29.807 36.056 -17.900 1.00 0.00 H new ATOM 0 HD2 PRO A 22 32.747 35.177 -17.963 1.00 0.00 H new ATOM 0 HD3 PRO A 22 31.654 35.147 -16.593 1.00 0.00 H new HETATM 346 N DAL A 23 30.999 31.830 -20.900 1.00 0.00 N HETATM 347 CA DAL A 23 31.615 30.900 -21.895 1.00 0.00 C HETATM 348 CB DAL A 23 30.795 30.972 -23.192 1.00 0.00 C HETATM 349 C DAL A 23 31.794 29.410 -21.498 1.00 0.00 C HETATM 350 O DAL A 23 32.685 28.792 -22.091 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.766 30.675 -22.989 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.809 31.992 -23.575 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.227 30.300 -23.934 1.00 0.00 H new HETATM 0 HA DAL A 23 32.640 31.259 -21.990 1.00 0.00 H new ATOM 356 N ILE A 24 30.979 28.823 -20.585 1.00 0.00 N ATOM 357 CA ILE A 24 30.996 27.370 -20.247 1.00 0.00 C ATOM 358 C ILE A 24 29.826 26.767 -21.109 1.00 0.00 C ATOM 359 O ILE A 24 28.726 27.322 -21.239 1.00 0.00 O ATOM 360 CB ILE A 24 30.879 27.022 -18.695 1.00 0.00 C ATOM 361 CG1 ILE A 24 31.840 27.828 -17.728 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.018 25.477 -18.430 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.409 27.896 -16.252 1.00 0.00 C ATOM 0 H ILE A 24 30.283 29.348 -20.055 1.00 0.00 H new ATOM 0 HA ILE A 24 31.967 26.933 -20.480 1.00 0.00 H new ATOM 0 HB ILE A 24 29.873 27.355 -18.441 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.832 27.378 -17.776 1.00 0.00 H new ATOM 0 HG13 ILE A 24 31.933 28.846 -18.106 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.933 25.282 -17.361 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.228 24.944 -18.960 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.989 25.133 -18.785 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.141 28.472 -15.685 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.434 28.377 -16.180 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.347 26.887 -15.844 1.00 0.00 H new ATOM 375 N SER A 25 30.141 25.565 -21.608 1.00 0.00 N ATOM 376 CA SER A 25 29.157 24.610 -22.171 1.00 0.00 C ATOM 377 C SER A 25 28.785 23.667 -20.975 1.00 0.00 C ATOM 378 O SER A 25 29.334 22.567 -20.818 1.00 0.00 O ATOM 379 CB SER A 25 29.872 23.951 -23.361 1.00 0.00 C ATOM 380 OG SER A 25 29.010 23.009 -23.982 1.00 0.00 O ATOM 0 H SER A 25 31.099 25.216 -21.636 1.00 0.00 H new ATOM 0 HA SER A 25 28.222 25.015 -22.557 1.00 0.00 H new ATOM 0 HB2 SER A 25 30.173 24.711 -24.082 1.00 0.00 H new ATOM 0 HB3 SER A 25 30.781 23.456 -23.021 1.00 0.00 H new ATOM 0 HG SER A 25 29.471 22.594 -24.740 1.00 0.00 H new ATOM 386 N LEU A 26 27.886 24.182 -20.096 1.00 0.00 N ATOM 387 CA LEU A 26 27.612 23.609 -18.747 1.00 0.00 C ATOM 388 C LEU A 26 26.548 22.487 -18.825 1.00 0.00 C ATOM 389 O LEU A 26 25.627 22.563 -19.649 1.00 0.00 O ATOM 390 CB LEU A 26 27.217 24.785 -17.783 1.00 0.00 C ATOM 391 CG LEU A 26 27.379 24.614 -16.219 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.847 24.596 -15.715 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.627 25.748 -15.472 1.00 0.00 C ATOM 0 H LEU A 26 27.327 25.010 -20.302 1.00 0.00 H new ATOM 0 HA LEU A 26 28.503 23.127 -18.344 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.804 25.656 -18.076 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.172 25.025 -17.976 1.00 0.00 H new ATOM 0 HG LEU A 26 26.954 23.634 -16.002 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.858 24.475 -14.632 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.381 23.766 -16.178 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.334 25.534 -15.980 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.747 25.617 -14.397 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.037 26.713 -15.768 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.568 25.711 -15.726 1.00 0.00 H new ATOM 405 N ARG A 27 26.713 21.449 -17.980 1.00 0.00 N ATOM 406 CA ARG A 27 25.768 20.278 -17.930 1.00 0.00 C ATOM 407 C ARG A 27 25.087 20.135 -16.527 1.00 0.00 C ATOM 408 O ARG A 27 24.975 19.043 -15.951 1.00 0.00 O ATOM 409 CB ARG A 27 26.483 18.983 -18.442 1.00 0.00 C ATOM 410 CG ARG A 27 26.676 18.860 -19.976 1.00 0.00 C ATOM 411 CD ARG A 27 27.393 17.578 -20.419 1.00 0.00 C ATOM 412 NE ARG A 27 27.530 17.556 -21.897 1.00 0.00 N ATOM 413 CZ ARG A 27 28.229 16.649 -22.627 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.923 15.609 -22.143 1.00 0.00 N ATOM 415 NH2 ARG A 27 28.225 16.806 -23.938 1.00 0.00 N ATOM 0 H ARG A 27 27.486 21.383 -17.318 1.00 0.00 H new ATOM 0 HA ARG A 27 24.939 20.458 -18.614 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.463 18.925 -17.969 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.912 18.120 -18.100 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.699 18.902 -20.458 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.243 19.721 -20.330 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.377 17.523 -19.954 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.833 16.705 -20.085 1.00 0.00 H new ATOM 0 HE ARG A 27 27.053 18.294 -22.415 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.958 15.443 -21.137 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.416 14.984 -22.781 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.712 17.582 -24.357 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.735 16.152 -24.532 1.00 0.00 H new ATOM 429 N CYS A 28 24.496 21.264 -16.078 1.00 0.00 N ATOM 430 CA CYS A 28 23.815 21.416 -14.772 1.00 0.00 C ATOM 431 C CYS A 28 22.581 20.483 -14.513 1.00 0.00 C ATOM 432 O CYS A 28 22.578 19.851 -13.451 1.00 0.00 O ATOM 433 CB CYS A 28 23.517 22.918 -14.551 1.00 0.00 C ATOM 434 SG CYS A 28 22.890 23.196 -12.890 1.00 0.00 S ATOM 0 H CYS A 28 24.479 22.121 -16.631 1.00 0.00 H new ATOM 0 HA CYS A 28 24.505 21.053 -14.010 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.424 23.502 -14.706 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.787 23.262 -15.284 1.00 0.00 H new ATOM 439 N GLU A 29 21.587 20.391 -15.436 1.00 0.00 N ATOM 440 CA GLU A 29 20.381 19.531 -15.273 1.00 0.00 C ATOM 441 C GLU A 29 20.088 18.938 -16.658 1.00 0.00 C ATOM 442 O GLU A 29 20.117 17.695 -16.786 1.00 0.00 O ATOM 443 CB GLU A 29 19.145 20.296 -14.715 1.00 0.00 C ATOM 444 CG GLU A 29 19.174 20.628 -13.208 1.00 0.00 C ATOM 445 CD GLU A 29 17.939 21.407 -12.778 1.00 0.00 C ATOM 446 OE1 GLU A 29 16.940 20.880 -12.289 1.00 0.00 O ATOM 447 OE2 GLU A 29 18.079 22.752 -13.000 1.00 0.00 O ATOM 448 OXT GLU A 29 19.829 19.698 -17.620 1.00 0.00 O ATOM 0 H GLU A 29 21.598 20.910 -16.314 1.00 0.00 H new ATOM 0 HA GLU A 29 20.580 18.757 -14.532 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.040 21.228 -15.270 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.254 19.702 -14.918 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.240 19.704 -12.633 1.00 0.00 H new ATOM 0 HG3 GLU A 29 20.068 21.209 -12.981 1.00 0.00 H new TER 456 GLU A 29