USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 157 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 CYS N :NH3+ 136:sc= 0.142 (180deg=0.00835) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 137:sc= -2.02 (180deg=-4.87!) USER MOD Single : A 6 MET CE :methyl -166:sc= -0.0114 (180deg=-0.402) USER MOD Single : A 7 THR OG1 : rot 26:sc= 0.287 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.66 X(o=-1.7,f=-1.7) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0062) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.904 2.619 4.432 1.00 0.00 N ATOM 2 CA CYS A 1 4.689 1.820 4.771 1.00 0.00 C ATOM 3 C CYS A 1 5.083 0.405 5.242 1.00 0.00 C ATOM 4 O CYS A 1 6.252 0.099 5.373 1.00 0.00 O ATOM 5 CB CYS A 1 3.796 1.724 3.537 1.00 0.00 C ATOM 6 SG CYS A 1 3.228 3.277 2.804 1.00 0.00 S ATOM 0 H1 CYS A 1 5.745 3.131 3.541 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.095 3.301 5.194 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.719 1.982 4.325 1.00 0.00 H new ATOM 0 HA CYS A 1 4.152 2.314 5.581 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.336 1.167 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.918 1.134 3.800 1.00 0.00 H new ATOM 13 N SER A 2 4.085 -0.407 5.487 1.00 0.00 N ATOM 14 CA SER A 2 4.313 -1.812 5.950 1.00 0.00 C ATOM 15 C SER A 2 3.705 -2.799 4.952 1.00 0.00 C ATOM 16 O SER A 2 2.498 -2.887 4.824 1.00 0.00 O ATOM 17 CB SER A 2 3.660 -2.010 7.338 1.00 0.00 C ATOM 18 OG SER A 2 3.848 -3.388 7.645 1.00 0.00 O ATOM 0 H SER A 2 3.103 -0.151 5.384 1.00 0.00 H new ATOM 0 HA SER A 2 5.385 -1.994 6.021 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.128 -1.372 8.088 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.601 -1.752 7.316 1.00 0.00 H new ATOM 0 HG SER A 2 3.455 -3.584 8.521 1.00 0.00 H new ATOM 24 N CYS A 3 4.571 -3.510 4.275 1.00 0.00 N ATOM 25 CA CYS A 3 4.105 -4.516 3.274 1.00 0.00 C ATOM 26 C CYS A 3 4.435 -5.903 3.852 1.00 0.00 C ATOM 27 O CYS A 3 4.773 -6.826 3.132 1.00 0.00 O ATOM 28 CB CYS A 3 4.842 -4.312 1.935 1.00 0.00 C ATOM 29 SG CYS A 3 4.715 -2.724 1.073 1.00 0.00 S ATOM 0 H CYS A 3 5.584 -3.436 4.373 1.00 0.00 H new ATOM 0 HA CYS A 3 3.036 -4.414 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.900 -4.502 2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.491 -5.083 1.250 1.00 0.00 H new ATOM 34 N LYS A 4 4.326 -5.996 5.159 1.00 0.00 N ATOM 35 CA LYS A 4 4.607 -7.278 5.877 1.00 0.00 C ATOM 36 C LYS A 4 3.820 -8.433 5.240 1.00 0.00 C ATOM 37 O LYS A 4 2.611 -8.382 5.121 1.00 0.00 O ATOM 38 CB LYS A 4 4.231 -7.104 7.382 1.00 0.00 C ATOM 39 CG LYS A 4 2.778 -6.590 7.572 1.00 0.00 C ATOM 40 CD LYS A 4 2.472 -6.260 9.066 1.00 0.00 C ATOM 41 CE LYS A 4 2.484 -7.522 9.964 1.00 0.00 C ATOM 42 NZ LYS A 4 3.869 -8.039 10.163 1.00 0.00 N ATOM 0 H LYS A 4 4.050 -5.224 5.765 1.00 0.00 H new ATOM 0 HA LYS A 4 5.667 -7.522 5.799 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.346 -8.059 7.895 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.925 -6.405 7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.625 -5.698 6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.076 -7.344 7.215 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.209 -5.547 9.436 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.498 -5.777 9.136 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.040 -7.286 10.931 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.867 -8.298 9.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.001 -8.303 11.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.018 -8.874 9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.555 -7.301 9.907 1.00 0.00 H new ATOM 56 N ASP A 5 4.564 -9.439 4.857 1.00 0.00 N ATOM 57 CA ASP A 5 4.016 -10.671 4.207 1.00 0.00 C ATOM 58 C ASP A 5 2.983 -10.307 3.109 1.00 0.00 C ATOM 59 O ASP A 5 1.909 -10.868 3.004 1.00 0.00 O ATOM 60 CB ASP A 5 3.398 -11.539 5.328 1.00 0.00 C ATOM 61 CG ASP A 5 3.230 -13.009 4.878 1.00 0.00 C ATOM 62 OD1 ASP A 5 2.368 -13.266 4.054 1.00 0.00 O ATOM 63 OD2 ASP A 5 3.991 -13.810 5.395 1.00 0.00 O ATOM 0 H ASP A 5 5.577 -9.457 4.974 1.00 0.00 H new ATOM 0 HA ASP A 5 4.803 -11.229 3.700 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.033 -11.498 6.213 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.428 -11.131 5.613 1.00 0.00 H new ATOM 68 N MET A 6 3.374 -9.339 2.320 1.00 0.00 N ATOM 69 CA MET A 6 2.534 -8.837 1.189 1.00 0.00 C ATOM 70 C MET A 6 3.389 -8.895 -0.085 1.00 0.00 C ATOM 71 O MET A 6 4.519 -9.344 -0.054 1.00 0.00 O ATOM 72 CB MET A 6 2.093 -7.379 1.450 1.00 0.00 C ATOM 73 CG MET A 6 1.173 -7.304 2.671 1.00 0.00 C ATOM 74 SD MET A 6 -0.504 -6.669 2.415 1.00 0.00 S ATOM 75 CE MET A 6 -0.196 -4.904 2.679 1.00 0.00 C ATOM 0 H MET A 6 4.270 -8.861 2.416 1.00 0.00 H new ATOM 0 HA MET A 6 1.638 -9.450 1.086 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.970 -6.751 1.610 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.576 -6.988 0.574 1.00 0.00 H new ATOM 0 HG2 MET A 6 1.093 -8.305 3.094 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.659 -6.679 3.421 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.145 -4.384 2.808 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.414 -4.771 3.572 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.329 -4.493 1.816 1.00 0.00 H new ATOM 85 N THR A 7 2.820 -8.436 -1.169 1.00 0.00 N ATOM 86 CA THR A 7 3.526 -8.425 -2.486 1.00 0.00 C ATOM 87 C THR A 7 3.779 -6.940 -2.841 1.00 0.00 C ATOM 88 O THR A 7 3.853 -6.122 -1.943 1.00 0.00 O ATOM 89 CB THR A 7 2.600 -9.185 -3.494 1.00 0.00 C ATOM 90 OG1 THR A 7 3.269 -9.225 -4.747 1.00 0.00 O ATOM 91 CG2 THR A 7 1.282 -8.460 -3.746 1.00 0.00 C ATOM 0 H THR A 7 1.873 -8.059 -1.197 1.00 0.00 H new ATOM 0 HA THR A 7 4.494 -8.927 -2.495 1.00 0.00 H new ATOM 0 HB THR A 7 2.391 -10.167 -3.069 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.237 -9.167 -4.603 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.681 -9.033 -4.452 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.738 -8.357 -2.807 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.484 -7.472 -4.159 1.00 0.00 H new ATOM 99 N ASP A 8 3.904 -6.613 -4.103 1.00 0.00 N ATOM 100 CA ASP A 8 4.154 -5.191 -4.499 1.00 0.00 C ATOM 101 C ASP A 8 2.890 -4.455 -4.935 1.00 0.00 C ATOM 102 O ASP A 8 2.395 -3.646 -4.177 1.00 0.00 O ATOM 103 CB ASP A 8 5.191 -5.180 -5.642 1.00 0.00 C ATOM 104 CG ASP A 8 6.615 -4.998 -5.080 1.00 0.00 C ATOM 105 OD1 ASP A 8 6.852 -3.912 -4.572 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.384 -5.939 -5.185 1.00 0.00 O ATOM 0 H ASP A 8 3.844 -7.272 -4.880 1.00 0.00 H new ATOM 0 HA ASP A 8 4.526 -4.661 -3.622 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.132 -6.113 -6.203 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.963 -4.374 -6.339 1.00 0.00 H new ATOM 111 N LYS A 9 2.404 -4.733 -6.121 1.00 0.00 N ATOM 112 CA LYS A 9 1.163 -4.058 -6.638 1.00 0.00 C ATOM 113 C LYS A 9 0.099 -3.917 -5.532 1.00 0.00 C ATOM 114 O LYS A 9 -0.422 -2.846 -5.282 1.00 0.00 O ATOM 115 CB LYS A 9 0.620 -4.882 -7.816 1.00 0.00 C ATOM 116 CG LYS A 9 -0.440 -4.045 -8.572 1.00 0.00 C ATOM 117 CD LYS A 9 -0.947 -4.823 -9.804 1.00 0.00 C ATOM 118 CE LYS A 9 -1.887 -3.913 -10.623 1.00 0.00 C ATOM 119 NZ LYS A 9 -2.365 -4.630 -11.840 1.00 0.00 N ATOM 0 H LYS A 9 2.818 -5.408 -6.764 1.00 0.00 H new ATOM 0 HA LYS A 9 1.410 -3.050 -6.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.432 -5.157 -8.489 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.178 -5.810 -7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.274 -3.815 -7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.009 -3.094 -8.884 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.106 -5.145 -10.418 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.475 -5.723 -9.489 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.738 -3.612 -10.012 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.363 -3.002 -10.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.997 -4.008 -12.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.550 -4.896 -12.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.882 -5.487 -11.557 1.00 0.00 H new ATOM 133 N GLU A 10 -0.182 -5.027 -4.898 1.00 0.00 N ATOM 134 CA GLU A 10 -1.189 -5.052 -3.798 1.00 0.00 C ATOM 135 C GLU A 10 -0.831 -3.980 -2.748 1.00 0.00 C ATOM 136 O GLU A 10 -1.598 -3.061 -2.534 1.00 0.00 O ATOM 137 CB GLU A 10 -1.181 -6.445 -3.150 1.00 0.00 C ATOM 138 CG GLU A 10 -2.372 -6.576 -2.172 1.00 0.00 C ATOM 139 CD GLU A 10 -2.343 -7.876 -1.332 1.00 0.00 C ATOM 140 OE1 GLU A 10 -1.402 -8.646 -1.459 1.00 0.00 O ATOM 141 OE2 GLU A 10 -3.295 -8.025 -0.583 1.00 0.00 O ATOM 0 H GLU A 10 0.250 -5.928 -5.100 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.182 -4.840 -4.195 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.245 -7.214 -3.920 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.243 -6.603 -2.618 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.375 -5.718 -1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.302 -6.540 -2.739 1.00 0.00 H new ATOM 148 N CYS A 11 0.322 -4.132 -2.131 1.00 0.00 N ATOM 149 CA CYS A 11 0.767 -3.148 -1.092 1.00 0.00 C ATOM 150 C CYS A 11 0.642 -1.694 -1.570 1.00 0.00 C ATOM 151 O CYS A 11 0.150 -0.851 -0.848 1.00 0.00 O ATOM 152 CB CYS A 11 2.235 -3.404 -0.686 1.00 0.00 C ATOM 153 SG CYS A 11 2.737 -2.451 0.772 1.00 0.00 S ATOM 0 H CYS A 11 0.973 -4.898 -2.305 1.00 0.00 H new ATOM 0 HA CYS A 11 0.107 -3.292 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.371 -4.466 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.888 -3.152 -1.522 1.00 0.00 H new ATOM 158 N LEU A 12 1.097 -1.447 -2.774 1.00 0.00 N ATOM 159 CA LEU A 12 1.039 -0.082 -3.378 1.00 0.00 C ATOM 160 C LEU A 12 -0.351 0.530 -3.238 1.00 0.00 C ATOM 161 O LEU A 12 -0.494 1.665 -2.835 1.00 0.00 O ATOM 162 CB LEU A 12 1.393 -0.154 -4.848 1.00 0.00 C ATOM 163 CG LEU A 12 2.857 -0.610 -5.119 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.371 0.245 -6.268 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.816 -0.475 -3.908 1.00 0.00 C ATOM 0 H LEU A 12 1.517 -2.154 -3.377 1.00 0.00 H new ATOM 0 HA LEU A 12 1.754 0.545 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.710 -0.844 -5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.238 0.827 -5.298 1.00 0.00 H new ATOM 0 HG LEU A 12 2.839 -1.676 -5.345 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.399 -0.036 -6.499 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.746 0.088 -7.147 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.338 1.296 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.811 -0.816 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.865 0.569 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.446 -1.082 -3.082 1.00 0.00 H new ATOM 177 N TYR A 13 -1.344 -0.240 -3.594 1.00 0.00 N ATOM 178 CA TYR A 13 -2.759 0.249 -3.495 1.00 0.00 C ATOM 179 C TYR A 13 -3.077 0.875 -2.109 1.00 0.00 C ATOM 180 O TYR A 13 -3.990 1.667 -1.986 1.00 0.00 O ATOM 181 CB TYR A 13 -3.692 -0.945 -3.787 1.00 0.00 C ATOM 182 CG TYR A 13 -5.126 -0.428 -3.983 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.985 -0.279 -2.911 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.572 -0.092 -5.249 1.00 0.00 C ATOM 185 CE1 TYR A 13 -7.264 0.197 -3.098 1.00 0.00 C ATOM 186 CE2 TYR A 13 -6.853 0.385 -5.438 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.709 0.534 -4.361 1.00 0.00 C ATOM 188 OH TYR A 13 -8.991 1.008 -4.548 1.00 0.00 O ATOM 0 H TYR A 13 -1.241 -1.190 -3.951 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.912 1.046 -4.223 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.358 -1.474 -4.680 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.659 -1.658 -2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.651 -0.538 -1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.912 -0.204 -6.096 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.924 0.307 -2.250 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.189 0.643 -6.431 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.135 1.196 -5.499 1.00 0.00 H new ATOM 198 N PHE A 14 -2.306 0.496 -1.119 1.00 0.00 N ATOM 199 CA PHE A 14 -2.477 1.000 0.285 1.00 0.00 C ATOM 200 C PHE A 14 -1.397 2.037 0.641 1.00 0.00 C ATOM 201 O PHE A 14 -1.592 2.806 1.560 1.00 0.00 O ATOM 202 CB PHE A 14 -2.365 -0.173 1.293 1.00 0.00 C ATOM 203 CG PHE A 14 -2.927 -1.465 0.689 1.00 0.00 C ATOM 204 CD1 PHE A 14 -4.176 -1.513 0.092 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.154 -2.606 0.728 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.637 -2.691 -0.459 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.612 -3.781 0.181 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.852 -3.822 -0.415 1.00 0.00 C ATOM 0 H PHE A 14 -1.537 -0.165 -1.229 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.462 1.464 0.345 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.322 -0.320 1.572 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.907 0.073 2.206 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.791 -0.626 0.058 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.180 -2.576 1.193 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.611 -2.726 -0.924 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.000 -4.670 0.219 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.210 -4.744 -0.849 1.00 0.00 H new ATOM 218 N CYS A 15 -0.302 2.023 -0.081 1.00 0.00 N ATOM 219 CA CYS A 15 0.817 2.986 0.181 1.00 0.00 C ATOM 220 C CYS A 15 0.931 4.051 -0.930 1.00 0.00 C ATOM 221 O CYS A 15 0.844 5.232 -0.656 1.00 0.00 O ATOM 222 CB CYS A 15 2.109 2.179 0.292 1.00 0.00 C ATOM 223 SG CYS A 15 3.593 3.065 0.829 1.00 0.00 S ATOM 0 H CYS A 15 -0.133 1.376 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 15 0.622 3.527 1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.936 1.358 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.315 1.734 -0.682 1.00 0.00 H new ATOM 228 N HIS A 16 1.118 3.606 -2.148 1.00 0.00 N ATOM 229 CA HIS A 16 1.241 4.534 -3.318 1.00 0.00 C ATOM 230 C HIS A 16 -0.105 5.181 -3.696 1.00 0.00 C ATOM 231 O HIS A 16 -0.159 6.329 -4.092 1.00 0.00 O ATOM 232 CB HIS A 16 1.773 3.766 -4.541 1.00 0.00 C ATOM 233 CG HIS A 16 3.271 3.487 -4.388 1.00 0.00 C ATOM 234 ND1 HIS A 16 4.124 3.586 -5.353 1.00 0.00 N ATOM 235 CD2 HIS A 16 4.032 3.095 -3.300 1.00 0.00 C ATOM 236 CE1 HIS A 16 5.310 3.286 -4.925 1.00 0.00 C ATOM 237 NE2 HIS A 16 5.299 2.976 -3.653 1.00 0.00 N ATOM 0 H HIS A 16 1.192 2.617 -2.387 1.00 0.00 H new ATOM 0 HA HIS A 16 1.932 5.325 -3.025 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.231 2.827 -4.652 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.595 4.345 -5.447 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.646 2.913 -2.308 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.197 3.291 -5.541 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.089 2.704 -3.068 1.00 0.00 H new ATOM 245 N GLN A 17 -1.144 4.399 -3.550 1.00 0.00 N ATOM 246 CA GLN A 17 -2.540 4.831 -3.865 1.00 0.00 C ATOM 247 C GLN A 17 -3.317 4.904 -2.542 1.00 0.00 C ATOM 248 O GLN A 17 -4.368 4.318 -2.361 1.00 0.00 O ATOM 249 CB GLN A 17 -3.144 3.789 -4.846 1.00 0.00 C ATOM 250 CG GLN A 17 -3.537 4.465 -6.174 1.00 0.00 C ATOM 251 CD GLN A 17 -4.144 3.417 -7.117 1.00 0.00 C ATOM 252 OE1 GLN A 17 -5.168 2.824 -6.838 1.00 0.00 O ATOM 253 NE2 GLN A 17 -3.543 3.156 -8.246 1.00 0.00 N ATOM 0 H GLN A 17 -1.078 3.439 -3.211 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.582 5.812 -4.339 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.420 2.996 -5.035 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.020 3.321 -4.396 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.255 5.264 -5.990 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.662 4.923 -6.635 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.683 3.647 -8.491 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.933 2.461 -8.883 1.00 0.00 H new ATOM 262 N ASP A 18 -2.734 5.659 -1.651 1.00 0.00 N ATOM 263 CA ASP A 18 -3.320 5.871 -0.289 1.00 0.00 C ATOM 264 C ASP A 18 -4.041 7.220 -0.204 1.00 0.00 C ATOM 265 O ASP A 18 -5.140 7.293 0.313 1.00 0.00 O ATOM 266 CB ASP A 18 -2.193 5.826 0.747 1.00 0.00 C ATOM 267 CG ASP A 18 -2.765 5.956 2.178 1.00 0.00 C ATOM 268 OD1 ASP A 18 -3.129 7.066 2.533 1.00 0.00 O ATOM 269 OD2 ASP A 18 -2.809 4.936 2.843 1.00 0.00 O ATOM 0 H ASP A 18 -1.855 6.151 -1.811 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.048 5.084 -0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.642 4.890 0.653 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.485 6.633 0.558 1.00 0.00 H new ATOM 274 N VAL A 19 -3.406 8.244 -0.711 1.00 0.00 N ATOM 275 CA VAL A 19 -4.014 9.606 -0.679 1.00 0.00 C ATOM 276 C VAL A 19 -4.745 9.880 -1.996 1.00 0.00 C ATOM 277 O VAL A 19 -4.529 9.199 -2.981 1.00 0.00 O ATOM 278 CB VAL A 19 -2.889 10.639 -0.456 1.00 0.00 C ATOM 279 CG1 VAL A 19 -2.233 10.400 0.920 1.00 0.00 C ATOM 280 CG2 VAL A 19 -1.812 10.547 -1.561 1.00 0.00 C ATOM 0 H VAL A 19 -2.486 8.194 -1.149 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.739 9.677 0.132 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.332 11.634 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.439 11.130 1.076 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.983 10.506 1.704 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.813 9.395 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.035 11.288 -1.374 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.371 9.550 -1.558 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.269 10.738 -2.532 1.00 0.00 H new ATOM 290 N ILE A 20 -5.587 10.880 -1.954 1.00 0.00 N ATOM 291 CA ILE A 20 -6.384 11.271 -3.157 1.00 0.00 C ATOM 292 C ILE A 20 -6.158 12.756 -3.493 1.00 0.00 C ATOM 293 O ILE A 20 -6.997 13.595 -3.221 1.00 0.00 O ATOM 294 CB ILE A 20 -7.879 10.969 -2.853 1.00 0.00 C ATOM 295 CG1 ILE A 20 -8.014 9.483 -2.399 1.00 0.00 C ATOM 296 CG2 ILE A 20 -8.722 11.197 -4.134 1.00 0.00 C ATOM 297 CD1 ILE A 20 -9.466 9.147 -2.005 1.00 0.00 C ATOM 0 H ILE A 20 -5.759 11.450 -1.126 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.069 10.702 -4.032 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.237 11.630 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.692 8.824 -3.205 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.353 9.298 -1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.770 10.986 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.619 12.233 -4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.370 10.533 -4.924 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.526 8.104 -1.693 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.778 9.790 -1.182 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.122 9.309 -2.860 1.00 0.00 H new ATOM 309 N TRP A 21 -5.018 13.033 -4.077 1.00 0.00 N ATOM 310 CA TRP A 21 -4.665 14.442 -4.467 1.00 0.00 C ATOM 311 C TRP A 21 -4.556 14.560 -6.004 1.00 0.00 C ATOM 312 O TRP A 21 -4.661 13.533 -6.658 1.00 0.00 O ATOM 313 CB TRP A 21 -3.311 14.831 -3.834 1.00 0.00 C ATOM 314 CG TRP A 21 -3.264 14.564 -2.316 1.00 0.00 C ATOM 315 CD1 TRP A 21 -2.205 13.962 -1.711 1.00 0.00 C ATOM 316 CD2 TRP A 21 -4.203 14.865 -1.374 1.00 0.00 C ATOM 317 NE1 TRP A 21 -2.556 13.926 -0.443 1.00 0.00 N ATOM 318 CE2 TRP A 21 -3.732 14.439 -0.135 1.00 0.00 C ATOM 319 CE3 TRP A 21 -5.458 15.476 -1.423 1.00 0.00 C ATOM 320 CZ2 TRP A 21 -4.487 14.613 1.025 1.00 0.00 C ATOM 321 CZ3 TRP A 21 -6.217 15.652 -0.269 1.00 0.00 C ATOM 322 CH2 TRP A 21 -5.732 15.220 0.957 1.00 0.00 C ATOM 323 OXT TRP A 21 -4.371 15.681 -6.448 1.00 0.00 O ATOM 0 H TRP A 21 -4.307 12.338 -4.304 1.00 0.00 H new ATOM 0 HA TRP A 21 -5.448 15.111 -4.109 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.513 14.272 -4.322 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.119 15.888 -4.019 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.294 13.600 -2.163 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.948 13.521 0.268 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -5.846 15.817 -2.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -4.102 14.275 1.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -7.186 16.126 -0.328 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -6.320 15.356 1.853 1.00 0.00 H new TER 334 TRP A 21