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+ -156:sc= 0.735 (180deg=-0.144) 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= -0.192 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= -0.14 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00831 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 22.580 20.173 -10.367 1.00 0.00 N ATOM 2 CA SER A 1 22.408 18.798 -9.847 1.00 0.00 C ATOM 3 C SER A 1 23.654 17.887 -10.051 1.00 0.00 C ATOM 4 O SER A 1 24.157 17.379 -9.044 1.00 0.00 O ATOM 5 CB SER A 1 21.069 18.226 -10.354 1.00 0.00 C ATOM 6 OG SER A 1 20.853 16.938 -9.796 1.00 0.00 O ATOM 0 H1 SER A 1 21.933 20.816 -9.868 1.00 0.00 H new ATOM 0 H2 SER A 1 23.561 20.482 -10.215 1.00 0.00 H new ATOM 0 H3 SER A 1 22.366 20.189 -11.385 1.00 0.00 H new ATOM 0 HA SER A 1 22.344 18.834 -8.760 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.251 18.893 -10.080 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.079 18.164 -11.442 1.00 0.00 H new ATOM 0 HG SER A 1 20.000 16.580 -10.120 1.00 0.00 H new ATOM 14 N LYS A 2 24.140 17.675 -11.305 1.00 0.00 N ATOM 15 CA LYS A 2 25.369 16.913 -11.636 1.00 0.00 C ATOM 16 C LYS A 2 26.048 17.736 -12.783 1.00 0.00 C ATOM 17 O LYS A 2 25.760 17.507 -13.966 1.00 0.00 O ATOM 18 CB LYS A 2 24.951 15.450 -12.004 1.00 0.00 C ATOM 19 CG LYS A 2 26.108 14.441 -12.114 1.00 0.00 C ATOM 20 CD LYS A 2 25.679 13.005 -12.497 1.00 0.00 C ATOM 21 CE LYS A 2 26.816 11.963 -12.577 1.00 0.00 C ATOM 22 NZ LYS A 2 27.220 11.420 -11.263 1.00 0.00 N ATOM 0 H LYS A 2 23.672 18.041 -12.134 1.00 0.00 H new ATOM 0 HA LYS A 2 26.090 16.799 -10.826 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.248 15.091 -11.252 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.418 15.471 -12.954 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.819 14.803 -12.857 1.00 0.00 H new ATOM 0 HG3 LYS A 2 26.634 14.406 -11.160 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.945 12.659 -11.769 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.177 13.042 -13.464 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.498 11.140 -13.218 1.00 0.00 H new ATOM 0 HE3 LYS A 2 27.683 12.421 -13.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.986 10.728 -11.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 27.554 12.195 -10.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 26.405 10.954 -10.815 1.00 0.00 H new ATOM 36 N TYR A 3 26.920 18.705 -12.411 1.00 0.00 N ATOM 37 CA TYR A 3 27.587 19.632 -13.369 1.00 0.00 C ATOM 38 C TYR A 3 28.927 19.007 -13.851 1.00 0.00 C ATOM 39 O TYR A 3 29.769 18.705 -12.999 1.00 0.00 O ATOM 40 CB TYR A 3 27.737 21.051 -12.740 1.00 0.00 C ATOM 41 CG TYR A 3 28.765 21.281 -11.605 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.113 21.440 -11.906 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.359 21.385 -10.285 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.026 21.705 -10.910 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.273 21.658 -9.291 1.00 0.00 C ATOM 46 CZ TYR A 3 30.609 21.818 -9.600 1.00 0.00 C ATOM 47 OH TYR A 3 31.518 22.082 -8.610 1.00 0.00 O ATOM 0 H TYR A 3 27.183 18.869 -11.439 1.00 0.00 H new ATOM 0 HA TYR A 3 26.971 19.769 -14.258 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.983 21.741 -13.547 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.759 21.343 -12.358 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.447 21.355 -12.930 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.317 21.251 -10.033 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.071 21.825 -11.155 1.00 0.00 H new ATOM 0 HE2 TYR A 3 28.943 21.747 -8.266 1.00 0.00 H new ATOM 0 HH TYR A 3 31.057 22.130 -7.747 1.00 0.00 H new ATOM 57 N GLU A 4 29.111 18.862 -15.178 1.00 0.00 N ATOM 58 CA GLU A 4 30.401 18.460 -15.808 1.00 0.00 C ATOM 59 C GLU A 4 30.860 19.707 -16.615 1.00 0.00 C ATOM 60 O GLU A 4 30.145 20.116 -17.540 1.00 0.00 O ATOM 61 CB GLU A 4 30.150 17.182 -16.660 1.00 0.00 C ATOM 62 CG GLU A 4 31.351 16.552 -17.404 1.00 0.00 C ATOM 63 CD GLU A 4 30.956 15.297 -18.182 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.430 14.311 -17.666 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.258 15.403 -19.515 1.00 0.00 O ATOM 0 H GLU A 4 28.366 19.020 -15.856 1.00 0.00 H new ATOM 0 HA GLU A 4 31.193 18.189 -15.110 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.729 16.421 -16.003 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.387 17.420 -17.401 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.775 17.284 -18.091 1.00 0.00 H new ATOM 0 HG3 GLU A 4 32.130 16.301 -16.685 1.00 0.00 H new ATOM 73 N TYR A 5 32.060 20.252 -16.294 1.00 0.00 N ATOM 74 CA TYR A 5 32.704 21.321 -17.120 1.00 0.00 C ATOM 75 C TYR A 5 34.194 21.028 -17.399 1.00 0.00 C ATOM 76 O TYR A 5 34.997 21.035 -16.462 1.00 0.00 O ATOM 77 CB TYR A 5 32.478 22.735 -16.559 1.00 0.00 C ATOM 78 CG TYR A 5 33.084 23.192 -15.212 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.404 23.626 -15.155 1.00 0.00 C ATOM 80 CD2 TYR A 5 32.291 23.314 -14.077 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.926 24.130 -13.980 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.817 23.825 -12.906 1.00 0.00 C ATOM 83 CZ TYR A 5 34.135 24.226 -12.855 1.00 0.00 C ATOM 84 OH TYR A 5 34.655 24.728 -11.691 1.00 0.00 O ATOM 0 H TYR A 5 32.603 19.976 -15.476 1.00 0.00 H new ATOM 0 HA TYR A 5 32.196 21.301 -18.084 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.834 23.433 -17.316 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.400 22.873 -16.481 1.00 0.00 H new ATOM 0 HD1 TYR A 5 35.026 23.568 -16.036 1.00 0.00 H new ATOM 0 HD2 TYR A 5 31.256 23.007 -14.111 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.957 24.450 -13.942 1.00 0.00 H new ATOM 0 HE2 TYR A 5 32.194 23.911 -12.028 1.00 0.00 H new ATOM 0 HH TYR A 5 33.963 24.727 -10.997 1.00 0.00 H new ATOM 94 N THR A 6 34.539 20.805 -18.687 1.00 0.00 N ATOM 95 CA THR A 6 35.885 20.360 -19.119 1.00 0.00 C ATOM 96 C THR A 6 36.638 21.638 -19.576 1.00 0.00 C ATOM 97 O THR A 6 36.409 22.138 -20.685 1.00 0.00 O ATOM 98 CB THR A 6 35.720 19.252 -20.211 1.00 0.00 C ATOM 99 OG1 THR A 6 34.712 18.311 -19.853 1.00 0.00 O ATOM 100 CG2 THR A 6 36.974 18.413 -20.494 1.00 0.00 C ATOM 0 H THR A 6 33.887 20.929 -19.462 1.00 0.00 H new ATOM 0 HA THR A 6 36.478 19.894 -18.332 1.00 0.00 H new ATOM 0 HB THR A 6 35.470 19.832 -21.100 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.632 17.633 -20.556 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.752 17.675 -21.265 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.778 19.065 -20.836 1.00 0.00 H new ATOM 0 HG23 THR A 6 37.284 17.902 -19.582 1.00 0.00 H new ATOM 108 N VAL A 7 37.513 22.144 -18.682 1.00 0.00 N ATOM 109 CA VAL A 7 38.362 23.354 -18.944 1.00 0.00 C ATOM 110 C VAL A 7 39.805 22.757 -19.192 1.00 0.00 C ATOM 111 O VAL A 7 40.324 22.288 -18.170 1.00 0.00 O ATOM 112 CB VAL A 7 38.189 24.474 -17.831 1.00 0.00 C ATOM 113 CG1 VAL A 7 39.258 25.612 -17.819 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.784 25.160 -17.839 1.00 0.00 C ATOM 0 H VAL A 7 37.660 21.737 -17.758 1.00 0.00 H new ATOM 0 HA VAL A 7 38.072 23.936 -19.819 1.00 0.00 H new ATOM 0 HB VAL A 7 38.325 23.877 -16.929 1.00 0.00 H new ATOM 0 HG11 VAL A 7 39.033 26.314 -17.016 1.00 0.00 H new ATOM 0 HG12 VAL A 7 40.246 25.181 -17.658 1.00 0.00 H new ATOM 0 HG13 VAL A 7 39.242 26.136 -18.775 1.00 0.00 H new ATOM 0 HG21 VAL A 7 36.742 25.913 -17.052 1.00 0.00 H new ATOM 0 HG22 VAL A 7 36.617 25.636 -18.805 1.00 0.00 H new ATOM 0 HG23 VAL A 7 36.012 24.410 -17.666 1.00 0.00 H new HETATM 124 N DPR A 8 40.498 22.705 -20.406 1.00 0.00 N HETATM 125 CA DPR A 8 41.805 22.008 -20.554 1.00 0.00 C HETATM 126 CB DPR A 8 42.384 22.579 -21.858 1.00 0.00 C HETATM 127 CG DPR A 8 41.171 22.900 -22.715 1.00 0.00 C HETATM 128 CD DPR A 8 40.128 23.361 -21.696 1.00 0.00 C HETATM 129 C DPR A 8 41.637 20.457 -20.504 1.00 0.00 C HETATM 130 O DPR A 8 40.555 19.919 -20.778 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.390 23.679 -23.446 1.00 0.00 H new HETATM 0 HG2 DPR A 8 40.830 22.027 -23.272 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.124 23.072 -22.007 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.132 24.447 -21.597 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.981 23.471 -21.668 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.036 21.858 -22.350 1.00 0.00 H new HETATM 0 HA DPR A 8 42.501 22.184 -19.734 1.00 0.00 H new ATOM 138 N SER A 9 42.720 19.802 -20.070 1.00 0.00 N ATOM 139 CA SER A 9 42.684 18.376 -19.642 1.00 0.00 C ATOM 140 C SER A 9 42.229 18.228 -18.138 1.00 0.00 C ATOM 141 O SER A 9 42.863 17.499 -17.359 1.00 0.00 O ATOM 142 CB SER A 9 44.070 17.777 -19.953 1.00 0.00 C ATOM 143 OG SER A 9 44.321 17.772 -21.353 1.00 0.00 O ATOM 0 H SER A 9 43.643 20.230 -20.001 1.00 0.00 H new ATOM 0 HA SER A 9 41.931 17.812 -20.192 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.842 18.354 -19.444 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.125 16.759 -19.566 1.00 0.00 H new ATOM 0 HG SER A 9 45.207 17.389 -21.525 1.00 0.00 H new ATOM 149 N TYR A 10 41.109 18.902 -17.723 1.00 0.00 N ATOM 150 CA TYR A 10 40.612 18.895 -16.322 1.00 0.00 C ATOM 151 C TYR A 10 39.068 18.944 -16.452 1.00 0.00 C ATOM 152 O TYR A 10 38.474 20.007 -16.676 1.00 0.00 O ATOM 153 CB TYR A 10 41.210 20.059 -15.454 1.00 0.00 C ATOM 154 CG TYR A 10 41.752 19.620 -14.076 1.00 0.00 C ATOM 155 CD1 TYR A 10 40.919 19.585 -12.964 1.00 0.00 C ATOM 156 CD2 TYR A 10 43.078 19.219 -13.939 1.00 0.00 C ATOM 157 CE1 TYR A 10 41.403 19.151 -11.746 1.00 0.00 C ATOM 158 CE2 TYR A 10 43.555 18.787 -12.718 1.00 0.00 C ATOM 159 CZ TYR A 10 42.719 18.752 -11.622 1.00 0.00 C ATOM 160 OH TYR A 10 43.191 18.316 -10.412 1.00 0.00 O ATOM 0 H TYR A 10 40.534 19.460 -18.354 1.00 0.00 H new ATOM 0 HA TYR A 10 40.933 18.005 -15.780 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.017 20.534 -16.013 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.439 20.815 -15.303 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.889 19.898 -13.053 1.00 0.00 H new ATOM 0 HD2 TYR A 10 43.738 19.246 -14.794 1.00 0.00 H new ATOM 0 HE1 TYR A 10 40.749 19.123 -10.887 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.585 18.476 -12.621 1.00 0.00 H new ATOM 0 HH TYR A 10 44.136 18.072 -10.498 1.00 0.00 H new ATOM 170 N THR A 11 38.461 17.751 -16.317 1.00 0.00 N ATOM 171 CA THR A 11 36.992 17.523 -16.417 1.00 0.00 C ATOM 172 C THR A 11 36.433 17.745 -14.982 1.00 0.00 C ATOM 173 O THR A 11 36.678 16.897 -14.113 1.00 0.00 O ATOM 174 CB THR A 11 36.718 16.108 -17.024 1.00 0.00 C ATOM 175 OG1 THR A 11 37.510 15.900 -18.191 1.00 0.00 O ATOM 176 CG2 THR A 11 35.265 15.823 -17.453 1.00 0.00 C ATOM 0 H THR A 11 38.982 16.894 -16.131 1.00 0.00 H new ATOM 0 HA THR A 11 36.483 18.209 -17.094 1.00 0.00 H new ATOM 0 HB THR A 11 36.965 15.440 -16.199 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.327 15.009 -18.556 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.197 14.813 -17.858 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.606 15.913 -16.589 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.963 16.541 -18.215 1.00 0.00 H new ATOM 184 N PHE A 12 35.741 18.890 -14.742 1.00 0.00 N ATOM 185 CA PHE A 12 35.235 19.245 -13.384 1.00 0.00 C ATOM 186 C PHE A 12 33.801 18.663 -13.243 1.00 0.00 C ATOM 187 O PHE A 12 32.806 19.299 -13.622 1.00 0.00 O ATOM 188 CB PHE A 12 35.280 20.775 -13.145 1.00 0.00 C ATOM 189 CG PHE A 12 36.682 21.392 -12.976 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.258 21.498 -11.716 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.379 21.866 -14.081 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.498 22.083 -11.563 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.618 22.451 -13.920 1.00 0.00 C ATOM 194 CZ PHE A 12 39.179 22.560 -12.664 1.00 0.00 C ATOM 0 H PHE A 12 35.521 19.578 -15.462 1.00 0.00 H new ATOM 0 HA PHE A 12 35.876 18.812 -12.616 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.786 21.268 -13.982 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.696 21.001 -12.253 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.732 21.120 -10.852 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.950 21.776 -15.068 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.936 22.168 -10.580 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.151 22.825 -14.781 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.150 23.018 -12.543 1.00 0.00 H new ATOM 204 N ARG A 13 33.734 17.422 -12.720 1.00 0.00 N ATOM 205 CA ARG A 13 32.452 16.720 -12.439 1.00 0.00 C ATOM 206 C ARG A 13 32.212 16.877 -10.913 1.00 0.00 C ATOM 207 O ARG A 13 33.074 16.507 -10.103 1.00 0.00 O ATOM 208 CB ARG A 13 32.475 15.206 -12.798 1.00 0.00 C ATOM 209 CG ARG A 13 32.502 14.865 -14.305 1.00 0.00 C ATOM 210 CD ARG A 13 32.489 13.366 -14.626 1.00 0.00 C ATOM 211 NE ARG A 13 32.599 13.157 -16.092 1.00 0.00 N ATOM 212 CZ ARG A 13 32.934 11.999 -16.717 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.206 10.829 -16.120 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.997 12.027 -18.035 1.00 0.00 N ATOM 0 H ARG A 13 34.560 16.875 -12.479 1.00 0.00 H new ATOM 0 HA ARG A 13 31.665 17.157 -13.054 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.349 14.755 -12.329 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.597 14.735 -12.355 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.642 15.332 -14.784 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.394 15.309 -14.748 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.316 12.870 -14.117 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.569 12.915 -14.254 1.00 0.00 H new ATOM 0 HE ARG A 13 32.404 13.962 -16.688 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.170 10.755 -15.103 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.449 10.014 -16.683 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.798 12.893 -18.537 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.244 11.183 -18.552 1.00 0.00 H new ATOM 228 N GLY A 14 31.033 17.412 -10.567 1.00 0.00 N ATOM 229 CA GLY A 14 30.636 17.684 -9.166 1.00 0.00 C ATOM 230 C GLY A 14 29.121 18.068 -9.018 1.00 0.00 C ATOM 231 O GLY A 14 28.602 18.520 -10.046 1.00 0.00 O ATOM 0 H GLY A 14 30.320 17.672 -11.249 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.842 16.803 -8.559 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.250 18.494 -8.771 1.00 0.00 H new ATOM 235 N PRO A 15 28.343 17.963 -7.871 1.00 0.00 N ATOM 236 CA PRO A 15 26.891 18.293 -7.875 1.00 0.00 C ATOM 237 C PRO A 15 26.586 19.798 -7.621 1.00 0.00 C ATOM 238 O PRO A 15 27.295 20.452 -6.847 1.00 0.00 O ATOM 239 CB PRO A 15 26.326 17.344 -6.807 1.00 0.00 C ATOM 240 CG PRO A 15 27.442 17.148 -5.785 1.00 0.00 C ATOM 241 CD PRO A 15 28.718 17.250 -6.617 1.00 0.00 C ATOM 0 HA PRO A 15 26.425 18.149 -8.850 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.438 17.768 -6.338 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.030 16.392 -7.248 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.410 17.910 -5.006 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.364 16.181 -5.288 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.492 17.795 -6.077 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.119 16.261 -6.837 1.00 0.00 H new ATOM 249 N GLY A 16 25.504 20.289 -8.266 1.00 0.00 N ATOM 250 CA GLY A 16 24.912 21.627 -8.012 1.00 0.00 C ATOM 251 C GLY A 16 25.798 22.814 -8.427 1.00 0.00 C ATOM 252 O GLY A 16 26.641 23.210 -7.618 1.00 0.00 O ATOM 0 H GLY A 16 25.010 19.763 -8.987 1.00 0.00 H new ATOM 0 HA2 GLY A 16 23.964 21.696 -8.545 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.688 21.714 -6.949 1.00 0.00 H new ATOM 256 N CYS A 17 25.610 23.346 -9.658 1.00 0.00 N ATOM 257 CA CYS A 17 26.517 24.359 -10.273 1.00 0.00 C ATOM 258 C CYS A 17 26.576 25.726 -9.461 1.00 0.00 C ATOM 259 O CYS A 17 25.557 26.425 -9.556 1.00 0.00 O ATOM 260 CB CYS A 17 26.210 24.552 -11.771 1.00 0.00 C ATOM 261 SG CYS A 17 24.471 24.889 -12.114 1.00 0.00 S ATOM 0 H CYS A 17 24.826 23.088 -10.258 1.00 0.00 H new ATOM 0 HA CYS A 17 27.528 23.958 -10.208 1.00 0.00 H new ATOM 0 HB2 CYS A 17 26.813 25.375 -12.154 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.512 23.656 -12.314 1.00 0.00 H new ATOM 266 N PRO A 18 27.623 26.150 -8.643 1.00 0.00 N ATOM 267 CA PRO A 18 27.546 27.378 -7.801 1.00 0.00 C ATOM 268 C PRO A 18 27.863 28.691 -8.592 1.00 0.00 C ATOM 269 O PRO A 18 26.942 29.490 -8.787 1.00 0.00 O ATOM 270 CB PRO A 18 28.393 26.991 -6.569 1.00 0.00 C ATOM 271 CG PRO A 18 29.505 26.098 -7.117 1.00 0.00 C ATOM 272 CD PRO A 18 28.885 25.413 -8.335 1.00 0.00 C ATOM 0 HA PRO A 18 26.551 27.670 -7.464 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.802 27.874 -6.078 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.793 26.464 -5.828 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.382 26.683 -7.395 1.00 0.00 H new ATOM 0 HG3 PRO A 18 29.830 25.369 -6.375 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.567 25.441 -9.185 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.679 24.363 -8.126 1.00 0.00 H new ATOM 280 N THR A 19 29.120 28.873 -9.065 1.00 0.00 N ATOM 281 CA THR A 19 29.537 29.939 -10.013 1.00 0.00 C ATOM 282 C THR A 19 29.282 29.424 -11.464 1.00 0.00 C ATOM 283 O THR A 19 29.383 28.220 -11.740 1.00 0.00 O ATOM 284 CB THR A 19 31.037 30.313 -9.805 1.00 0.00 C ATOM 285 OG1 THR A 19 31.857 29.151 -9.736 1.00 0.00 O ATOM 286 CG2 THR A 19 31.358 31.228 -8.610 1.00 0.00 C ATOM 0 H THR A 19 29.894 28.267 -8.791 1.00 0.00 H new ATOM 0 HA THR A 19 28.957 30.844 -9.835 1.00 0.00 H new ATOM 0 HB THR A 19 31.264 30.905 -10.692 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.791 29.417 -9.607 1.00 0.00 H new ATOM 0 HG21 THR A 19 32.431 31.415 -8.573 1.00 0.00 H new ATOM 0 HG22 THR A 19 30.829 32.174 -8.724 1.00 0.00 H new ATOM 0 HG23 THR A 19 31.042 30.744 -7.686 1.00 0.00 H new ATOM 294 N VAL A 20 28.872 30.348 -12.362 1.00 0.00 N ATOM 295 CA VAL A 20 28.566 30.083 -13.778 1.00 0.00 C ATOM 296 C VAL A 20 28.877 31.434 -14.525 1.00 0.00 C ATOM 297 O VAL A 20 27.996 32.255 -14.811 1.00 0.00 O ATOM 298 CB VAL A 20 27.154 29.469 -14.079 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.970 27.984 -13.651 1.00 0.00 C ATOM 300 CG2 VAL A 20 25.861 30.267 -13.719 1.00 0.00 C ATOM 0 H VAL A 20 28.742 31.328 -12.109 1.00 0.00 H new ATOM 0 HA VAL A 20 29.189 29.269 -14.150 1.00 0.00 H new ATOM 0 HB VAL A 20 27.226 29.549 -15.164 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.962 27.655 -13.902 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.696 27.362 -14.175 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.124 27.894 -12.576 1.00 0.00 H new ATOM 0 HG21 VAL A 20 24.984 29.684 -14.000 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.840 30.461 -12.647 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.856 31.214 -14.259 1.00 0.00 H new ATOM 310 N LYS A 21 30.164 31.572 -14.844 1.00 0.00 N ATOM 311 CA LYS A 21 30.754 32.738 -15.564 1.00 0.00 C ATOM 312 C LYS A 21 30.480 32.682 -17.119 1.00 0.00 C ATOM 313 O LYS A 21 30.304 31.553 -17.599 1.00 0.00 O ATOM 314 CB LYS A 21 32.274 32.866 -15.272 1.00 0.00 C ATOM 315 CG LYS A 21 32.660 33.421 -13.872 1.00 0.00 C ATOM 316 CD LYS A 21 34.175 33.415 -13.604 1.00 0.00 C ATOM 317 CE LYS A 21 34.568 33.993 -12.237 1.00 0.00 C ATOM 318 NZ LYS A 21 36.029 33.952 -12.071 1.00 0.00 N ATOM 0 H LYS A 21 30.859 30.863 -14.609 1.00 0.00 H new ATOM 0 HA LYS A 21 30.256 33.630 -15.183 1.00 0.00 H new ATOM 0 HB2 LYS A 21 32.729 31.882 -15.388 1.00 0.00 H new ATOM 0 HB3 LYS A 21 32.715 33.513 -16.030 1.00 0.00 H new ATOM 0 HG2 LYS A 21 32.287 34.441 -13.779 1.00 0.00 H new ATOM 0 HG3 LYS A 21 32.161 32.828 -13.105 1.00 0.00 H new ATOM 0 HD2 LYS A 21 34.542 32.391 -13.674 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.675 33.987 -14.386 1.00 0.00 H new ATOM 0 HE2 LYS A 21 34.213 35.020 -12.152 1.00 0.00 H new ATOM 0 HE3 LYS A 21 34.088 33.424 -11.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 36.284 34.345 -11.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.358 32.967 -12.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.480 34.514 -12.821 1.00 0.00 H new ATOM 332 N PRO A 22 30.447 33.788 -17.963 1.00 0.00 N ATOM 333 CA PRO A 22 29.937 33.723 -19.362 1.00 0.00 C ATOM 334 C PRO A 22 30.995 33.124 -20.316 1.00 0.00 C ATOM 335 O PRO A 22 32.131 33.611 -20.335 1.00 0.00 O ATOM 336 CB PRO A 22 29.543 35.177 -19.690 1.00 0.00 C ATOM 337 CG PRO A 22 29.513 35.871 -18.327 1.00 0.00 C ATOM 338 CD PRO A 22 30.650 35.210 -17.578 1.00 0.00 C ATOM 0 HA PRO A 22 29.081 33.058 -19.482 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.265 35.644 -20.360 1.00 0.00 H new ATOM 0 HB3 PRO A 22 28.572 35.225 -20.184 1.00 0.00 H new ATOM 0 HG2 PRO A 22 29.663 36.947 -18.419 1.00 0.00 H new ATOM 0 HG3 PRO A 22 28.559 35.725 -17.821 1.00 0.00 H new ATOM 0 HD2 PRO A 22 31.624 35.587 -17.889 1.00 0.00 H new ATOM 0 HD3 PRO A 22 30.578 35.361 -16.501 1.00 0.00 H new HETATM 346 N DAL A 23 30.604 32.076 -21.082 1.00 0.00 N HETATM 347 CA DAL A 23 31.541 31.224 -21.881 1.00 0.00 C HETATM 348 CB DAL A 23 31.750 31.820 -23.296 1.00 0.00 C HETATM 349 C DAL A 23 31.053 29.736 -21.888 1.00 0.00 C HETATM 350 O DAL A 23 30.655 29.179 -22.923 1.00 0.00 O HETATM 0 HB3 DAL A 23 30.792 31.872 -23.814 1.00 0.00 H new HETATM 0 HB2 DAL A 23 32.171 32.822 -23.210 1.00 0.00 H new HETATM 0 HB1 DAL A 23 32.434 31.186 -23.860 1.00 0.00 H new HETATM 0 HA DAL A 23 32.524 31.220 -21.410 1.00 0.00 H new ATOM 356 N ILE A 24 31.078 29.086 -20.692 1.00 0.00 N ATOM 357 CA ILE A 24 30.822 27.623 -20.493 1.00 0.00 C ATOM 358 C ILE A 24 29.281 27.367 -20.721 1.00 0.00 C ATOM 359 O ILE A 24 28.420 28.133 -20.272 1.00 0.00 O ATOM 360 CB ILE A 24 31.340 27.030 -19.106 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.731 27.548 -18.544 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.349 25.452 -19.109 1.00 0.00 C ATOM 363 CD1 ILE A 24 32.826 27.600 -17.012 1.00 0.00 C ATOM 0 H ILE A 24 31.281 29.571 -19.818 1.00 0.00 H new ATOM 0 HA ILE A 24 31.416 27.076 -21.225 1.00 0.00 H new ATOM 0 HB ILE A 24 30.598 27.432 -18.417 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.523 26.902 -18.922 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.918 28.546 -18.940 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.708 25.088 -18.146 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.338 25.083 -19.282 1.00 0.00 H new ATOM 0 HG23 ILE A 24 32.007 25.093 -19.901 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.811 27.965 -16.721 1.00 0.00 H new ATOM 0 HD12 ILE A 24 32.060 28.271 -16.623 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.675 26.601 -16.604 1.00 0.00 H new ATOM 375 N SER A 25 29.034 26.235 -21.387 1.00 0.00 N ATOM 376 CA SER A 25 27.704 25.625 -21.535 1.00 0.00 C ATOM 377 C SER A 25 27.717 24.424 -20.551 1.00 0.00 C ATOM 378 O SER A 25 28.250 23.353 -20.875 1.00 0.00 O ATOM 379 CB SER A 25 27.582 25.261 -23.024 1.00 0.00 C ATOM 380 OG SER A 25 26.324 24.651 -23.273 1.00 0.00 O ATOM 0 H SER A 25 29.770 25.702 -21.851 1.00 0.00 H new ATOM 0 HA SER A 25 26.839 26.243 -21.292 1.00 0.00 H new ATOM 0 HB2 SER A 25 27.689 26.157 -23.636 1.00 0.00 H new ATOM 0 HB3 SER A 25 28.387 24.583 -23.308 1.00 0.00 H new ATOM 0 HG SER A 25 26.253 24.423 -24.224 1.00 0.00 H new ATOM 386 N LEU A 26 27.185 24.641 -19.320 1.00 0.00 N ATOM 387 CA LEU A 26 27.242 23.644 -18.207 1.00 0.00 C ATOM 388 C LEU A 26 26.232 22.477 -18.434 1.00 0.00 C ATOM 389 O LEU A 26 25.159 22.693 -19.013 1.00 0.00 O ATOM 390 CB LEU A 26 27.005 24.341 -16.811 1.00 0.00 C ATOM 391 CG LEU A 26 28.015 25.318 -16.109 1.00 0.00 C ATOM 392 CD1 LEU A 26 29.414 24.745 -15.795 1.00 0.00 C ATOM 393 CD2 LEU A 26 28.113 26.710 -16.780 1.00 0.00 C ATOM 0 H LEU A 26 26.706 25.505 -19.067 1.00 0.00 H new ATOM 0 HA LEU A 26 28.243 23.212 -18.201 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.071 24.895 -16.907 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.826 23.534 -16.100 1.00 0.00 H new ATOM 0 HG LEU A 26 27.545 25.453 -15.135 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.021 25.511 -15.312 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.315 23.887 -15.130 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.895 24.432 -16.721 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.830 27.326 -16.237 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.443 26.594 -17.812 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.135 27.192 -16.763 1.00 0.00 H new ATOM 405 N ARG A 27 26.604 21.260 -17.974 1.00 0.00 N ATOM 406 CA ARG A 27 25.657 20.090 -17.915 1.00 0.00 C ATOM 407 C ARG A 27 24.957 19.968 -16.515 1.00 0.00 C ATOM 408 O ARG A 27 24.757 18.878 -15.963 1.00 0.00 O ATOM 409 CB ARG A 27 26.379 18.786 -18.390 1.00 0.00 C ATOM 410 CG ARG A 27 26.599 18.629 -19.917 1.00 0.00 C ATOM 411 CD ARG A 27 27.358 17.354 -20.311 1.00 0.00 C ATOM 412 NE ARG A 27 27.511 17.281 -21.786 1.00 0.00 N ATOM 413 CZ ARG A 27 28.193 16.331 -22.477 1.00 0.00 C ATOM 414 NH1 ARG A 27 28.862 15.297 -21.946 1.00 0.00 N ATOM 415 NH2 ARG A 27 28.200 16.435 -23.793 1.00 0.00 N ATOM 0 H ARG A 27 27.544 21.049 -17.637 1.00 0.00 H new ATOM 0 HA ARG A 27 24.838 20.261 -18.613 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.351 18.737 -17.899 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.802 17.930 -18.040 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.630 18.631 -20.415 1.00 0.00 H new ATOM 0 HG3 ARG A 27 27.149 19.495 -20.285 1.00 0.00 H new ATOM 0 HD2 ARG A 27 28.339 17.345 -19.836 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.821 16.477 -19.950 1.00 0.00 H new ATOM 0 HE ARG A 27 27.061 18.015 -22.333 1.00 0.00 H new ATOM 0 HH11 ARG A 27 28.888 15.172 -20.934 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.344 14.635 -22.554 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.707 17.204 -24.246 1.00 0.00 H new ATOM 0 HH22 ARG A 27 28.698 15.746 -24.356 1.00 0.00 H new ATOM 429 N CYS A 28 24.473 21.131 -16.037 1.00 0.00 N ATOM 430 CA CYS A 28 23.944 21.343 -14.670 1.00 0.00 C ATOM 431 C CYS A 28 22.606 20.616 -14.320 1.00 0.00 C ATOM 432 O CYS A 28 22.592 19.958 -13.275 1.00 0.00 O ATOM 433 CB CYS A 28 23.906 22.861 -14.381 1.00 0.00 C ATOM 434 SG CYS A 28 23.607 23.159 -12.628 1.00 0.00 S ATOM 0 H CYS A 28 24.437 21.976 -16.607 1.00 0.00 H new ATOM 0 HA CYS A 28 24.638 20.848 -13.991 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.850 23.318 -14.678 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.123 23.331 -14.975 1.00 0.00 H new ATOM 439 N GLU A 29 21.528 20.718 -15.146 1.00 0.00 N ATOM 440 CA GLU A 29 20.200 20.102 -14.859 1.00 0.00 C ATOM 441 C GLU A 29 20.153 18.764 -15.611 1.00 0.00 C ATOM 442 O GLU A 29 20.282 18.745 -16.857 1.00 0.00 O ATOM 443 CB GLU A 29 19.010 21.017 -15.267 1.00 0.00 C ATOM 444 CG GLU A 29 18.725 22.230 -14.354 1.00 0.00 C ATOM 445 CD GLU A 29 17.574 23.078 -14.877 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.732 24.148 -15.461 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.357 22.506 -14.616 1.00 0.00 O ATOM 448 OXT GLU A 29 19.983 17.719 -14.946 1.00 0.00 O ATOM 0 H GLU A 29 21.554 21.229 -16.029 1.00 0.00 H new ATOM 0 HA GLU A 29 20.092 19.954 -13.784 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.194 21.386 -16.276 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.109 20.405 -15.311 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.490 21.880 -13.349 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.622 22.844 -14.276 1.00 0.00 H new TER 456 GLU A 29