USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 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+ -117:sc= 0.0616 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -166:sc= -0.0139 (180deg=-0.204) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.144 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 :FLIP no HD1:sc= -0.854 F(o=-1.7,f=-0.85) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.149 1.919 3.097 1.00 0.00 N ATOM 2 CA CYS A 1 5.831 1.399 3.567 1.00 0.00 C ATOM 3 C CYS A 1 5.994 0.120 4.404 1.00 0.00 C ATOM 4 O CYS A 1 7.086 -0.387 4.571 1.00 0.00 O ATOM 5 CB CYS A 1 4.930 1.097 2.357 1.00 0.00 C ATOM 6 SG CYS A 1 4.346 2.498 1.370 1.00 0.00 S ATOM 0 H1 CYS A 1 7.317 2.860 3.507 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.905 1.270 3.396 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.144 1.990 2.059 1.00 0.00 H new ATOM 0 HA CYS A 1 5.376 2.165 4.195 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.474 0.424 1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.056 0.553 2.717 1.00 0.00 H new ATOM 13 N SER A 2 4.877 -0.353 4.902 1.00 0.00 N ATOM 14 CA SER A 2 4.838 -1.587 5.746 1.00 0.00 C ATOM 15 C SER A 2 4.017 -2.662 5.011 1.00 0.00 C ATOM 16 O SER A 2 2.817 -2.767 5.184 1.00 0.00 O ATOM 17 CB SER A 2 4.199 -1.223 7.107 1.00 0.00 C ATOM 18 OG SER A 2 5.064 -0.226 7.634 1.00 0.00 O ATOM 0 H SER A 2 3.965 0.079 4.753 1.00 0.00 H new ATOM 0 HA SER A 2 5.839 -1.981 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.184 -0.847 6.984 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.140 -2.090 7.765 1.00 0.00 H new ATOM 0 HG SER A 2 4.730 0.068 8.507 1.00 0.00 H new ATOM 24 N CYS A 3 4.714 -3.427 4.204 1.00 0.00 N ATOM 25 CA CYS A 3 4.070 -4.522 3.408 1.00 0.00 C ATOM 26 C CYS A 3 4.386 -5.893 4.041 1.00 0.00 C ATOM 27 O CYS A 3 4.954 -6.772 3.419 1.00 0.00 O ATOM 28 CB CYS A 3 4.611 -4.444 1.973 1.00 0.00 C ATOM 29 SG CYS A 3 4.507 -2.860 1.104 1.00 0.00 S ATOM 0 H CYS A 3 5.720 -3.337 4.061 1.00 0.00 H new ATOM 0 HA CYS A 3 2.986 -4.404 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.659 -4.743 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.081 -5.186 1.377 1.00 0.00 H new ATOM 34 N LYS A 4 3.984 -6.021 5.282 1.00 0.00 N ATOM 35 CA LYS A 4 4.216 -7.288 6.039 1.00 0.00 C ATOM 36 C LYS A 4 3.369 -8.427 5.450 1.00 0.00 C ATOM 37 O LYS A 4 2.154 -8.391 5.481 1.00 0.00 O ATOM 38 CB LYS A 4 3.844 -7.059 7.529 1.00 0.00 C ATOM 39 CG LYS A 4 4.080 -8.371 8.338 1.00 0.00 C ATOM 40 CD LYS A 4 3.627 -8.226 9.816 1.00 0.00 C ATOM 41 CE LYS A 4 4.524 -7.248 10.607 1.00 0.00 C ATOM 42 NZ LYS A 4 5.920 -7.767 10.704 1.00 0.00 N ATOM 0 H LYS A 4 3.500 -5.293 5.807 1.00 0.00 H new ATOM 0 HA LYS A 4 5.266 -7.570 5.962 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.447 -6.251 7.944 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.801 -6.753 7.610 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.535 -9.190 7.869 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.138 -8.633 8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.595 -7.875 9.845 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.645 -9.204 10.298 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.527 -6.274 10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.116 -7.101 11.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.441 -7.229 11.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.899 -8.772 10.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.394 -7.662 9.784 1.00 0.00 H new ATOM 56 N ASP A 5 4.073 -9.401 4.928 1.00 0.00 N ATOM 57 CA ASP A 5 3.459 -10.613 4.297 1.00 0.00 C ATOM 58 C ASP A 5 2.547 -10.200 3.117 1.00 0.00 C ATOM 59 O ASP A 5 1.479 -10.741 2.904 1.00 0.00 O ATOM 60 CB ASP A 5 2.676 -11.360 5.408 1.00 0.00 C ATOM 61 CG ASP A 5 2.521 -12.859 5.074 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.803 -13.161 4.134 1.00 0.00 O ATOM 63 OD2 ASP A 5 3.141 -13.629 5.790 1.00 0.00 O ATOM 0 H ASP A 5 5.093 -9.405 4.913 1.00 0.00 H new ATOM 0 HA ASP A 5 4.219 -11.273 3.880 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.196 -11.249 6.360 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.691 -10.908 5.528 1.00 0.00 H new ATOM 68 N MET A 6 3.031 -9.226 2.388 1.00 0.00 N ATOM 69 CA MET A 6 2.314 -8.672 1.195 1.00 0.00 C ATOM 70 C MET A 6 3.303 -8.604 0.018 1.00 0.00 C ATOM 71 O MET A 6 4.449 -8.991 0.148 1.00 0.00 O ATOM 72 CB MET A 6 1.790 -7.257 1.542 1.00 0.00 C ATOM 73 CG MET A 6 0.765 -7.297 2.674 1.00 0.00 C ATOM 74 SD MET A 6 0.879 -6.006 3.938 1.00 0.00 S ATOM 75 CE MET A 6 -0.092 -4.709 3.131 1.00 0.00 C ATOM 0 H MET A 6 3.926 -8.775 2.577 1.00 0.00 H new ATOM 0 HA MET A 6 1.471 -9.306 0.920 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.626 -6.620 1.830 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.338 -6.809 0.657 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.230 -7.249 2.231 1.00 0.00 H new ATOM 0 HG3 MET A 6 0.847 -8.264 3.170 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.129 -3.829 3.773 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.372 -4.445 2.181 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.105 -5.070 2.952 1.00 0.00 H new ATOM 85 N THR A 7 2.821 -8.109 -1.093 1.00 0.00 N ATOM 86 CA THR A 7 3.665 -7.975 -2.327 1.00 0.00 C ATOM 87 C THR A 7 3.914 -6.472 -2.503 1.00 0.00 C ATOM 88 O THR A 7 3.831 -5.727 -1.546 1.00 0.00 O ATOM 89 CB THR A 7 2.905 -8.537 -3.566 1.00 0.00 C ATOM 90 OG1 THR A 7 1.777 -7.691 -3.754 1.00 0.00 O ATOM 91 CG2 THR A 7 2.307 -9.925 -3.285 1.00 0.00 C ATOM 0 H THR A 7 1.860 -7.785 -1.202 1.00 0.00 H new ATOM 0 HA THR A 7 4.597 -8.532 -2.235 1.00 0.00 H new ATOM 0 HB THR A 7 3.596 -8.589 -4.407 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.261 -8.001 -4.527 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.785 -10.283 -4.173 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.106 -10.620 -3.029 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.605 -9.857 -2.454 1.00 0.00 H new ATOM 99 N ASP A 8 4.212 -6.067 -3.710 1.00 0.00 N ATOM 100 CA ASP A 8 4.462 -4.624 -3.975 1.00 0.00 C ATOM 101 C ASP A 8 3.205 -4.149 -4.702 1.00 0.00 C ATOM 102 O ASP A 8 2.457 -3.370 -4.154 1.00 0.00 O ATOM 103 CB ASP A 8 5.704 -4.481 -4.854 1.00 0.00 C ATOM 104 CG ASP A 8 5.939 -2.991 -5.164 1.00 0.00 C ATOM 105 OD1 ASP A 8 6.346 -2.300 -4.246 1.00 0.00 O ATOM 106 OD2 ASP A 8 5.691 -2.628 -6.302 1.00 0.00 O ATOM 0 H ASP A 8 4.293 -6.677 -4.524 1.00 0.00 H new ATOM 0 HA ASP A 8 4.646 -4.040 -3.073 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.573 -4.900 -4.347 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.575 -5.041 -5.780 1.00 0.00 H new ATOM 111 N LYS A 9 3.023 -4.639 -5.903 1.00 0.00 N ATOM 112 CA LYS A 9 1.842 -4.286 -6.759 1.00 0.00 C ATOM 113 C LYS A 9 0.547 -4.058 -5.950 1.00 0.00 C ATOM 114 O LYS A 9 -0.155 -3.086 -6.149 1.00 0.00 O ATOM 115 CB LYS A 9 1.622 -5.415 -7.759 1.00 0.00 C ATOM 116 CG LYS A 9 0.579 -5.003 -8.832 1.00 0.00 C ATOM 117 CD LYS A 9 1.239 -4.477 -10.135 1.00 0.00 C ATOM 118 CE LYS A 9 2.070 -3.199 -9.907 1.00 0.00 C ATOM 119 NZ LYS A 9 2.580 -2.696 -11.215 1.00 0.00 N ATOM 0 H LYS A 9 3.669 -5.294 -6.343 1.00 0.00 H new ATOM 0 HA LYS A 9 2.065 -3.343 -7.258 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.566 -5.669 -8.241 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.280 -6.308 -7.237 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.051 -5.860 -9.069 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.073 -4.232 -8.422 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.881 -5.253 -10.551 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.464 -4.274 -10.874 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.458 -2.436 -9.426 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.903 -3.409 -9.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.141 -1.834 -11.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.178 -3.423 -11.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.778 -2.480 -11.841 1.00 0.00 H new ATOM 133 N GLU A 10 0.288 -4.975 -5.050 1.00 0.00 N ATOM 134 CA GLU A 10 -0.928 -4.909 -4.188 1.00 0.00 C ATOM 135 C GLU A 10 -0.709 -3.937 -3.022 1.00 0.00 C ATOM 136 O GLU A 10 -1.504 -3.034 -2.847 1.00 0.00 O ATOM 137 CB GLU A 10 -1.200 -6.345 -3.703 1.00 0.00 C ATOM 138 CG GLU A 10 -2.492 -6.413 -2.877 1.00 0.00 C ATOM 139 CD GLU A 10 -2.747 -7.863 -2.423 1.00 0.00 C ATOM 140 OE1 GLU A 10 -2.966 -8.685 -3.299 1.00 0.00 O ATOM 141 OE2 GLU A 10 -2.710 -8.069 -1.220 1.00 0.00 O ATOM 0 H GLU A 10 0.884 -5.784 -4.875 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.790 -4.530 -4.737 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.277 -7.013 -4.561 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.361 -6.694 -3.101 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.414 -5.759 -2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.333 -6.055 -3.471 1.00 0.00 H new ATOM 148 N CYS A 11 0.337 -4.143 -2.260 1.00 0.00 N ATOM 149 CA CYS A 11 0.632 -3.236 -1.098 1.00 0.00 C ATOM 150 C CYS A 11 0.459 -1.753 -1.486 1.00 0.00 C ATOM 151 O CYS A 11 -0.097 -0.964 -0.751 1.00 0.00 O ATOM 152 CB CYS A 11 2.062 -3.468 -0.611 1.00 0.00 C ATOM 153 SG CYS A 11 2.524 -2.559 0.885 1.00 0.00 S ATOM 0 H CYS A 11 1.005 -4.903 -2.391 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.075 -3.469 -0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.197 -4.534 -0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.750 -3.194 -1.411 1.00 0.00 H new ATOM 158 N LEU A 12 0.959 -1.421 -2.650 1.00 0.00 N ATOM 159 CA LEU A 12 0.881 -0.033 -3.196 1.00 0.00 C ATOM 160 C LEU A 12 -0.561 0.494 -3.205 1.00 0.00 C ATOM 161 O LEU A 12 -0.824 1.622 -2.847 1.00 0.00 O ATOM 162 CB LEU A 12 1.431 -0.029 -4.615 1.00 0.00 C ATOM 163 CG LEU A 12 2.962 -0.352 -4.694 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.598 0.651 -5.650 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.710 -0.326 -3.333 1.00 0.00 C ATOM 0 H LEU A 12 1.435 -2.081 -3.265 1.00 0.00 H new ATOM 0 HA LEU A 12 1.470 0.621 -2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.883 -0.759 -5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.251 0.948 -5.063 1.00 0.00 H new ATOM 0 HG LEU A 12 3.054 -1.380 -5.044 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.667 0.453 -5.727 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.139 0.557 -6.634 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.443 1.662 -5.273 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.762 -0.562 -3.492 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.623 0.666 -2.889 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.270 -1.064 -2.662 1.00 0.00 H new ATOM 177 N TYR A 13 -1.460 -0.351 -3.632 1.00 0.00 N ATOM 178 CA TYR A 13 -2.913 0.018 -3.692 1.00 0.00 C ATOM 179 C TYR A 13 -3.411 0.591 -2.340 1.00 0.00 C ATOM 180 O TYR A 13 -4.441 1.233 -2.277 1.00 0.00 O ATOM 181 CB TYR A 13 -3.723 -1.240 -4.053 1.00 0.00 C ATOM 182 CG TYR A 13 -5.164 -0.849 -4.434 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.423 -0.262 -5.659 1.00 0.00 C ATOM 184 CD2 TYR A 13 -6.218 -1.070 -3.567 1.00 0.00 C ATOM 185 CE1 TYR A 13 -6.707 0.094 -6.008 1.00 0.00 C ATOM 186 CE2 TYR A 13 -7.503 -0.714 -3.917 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.759 -0.128 -5.140 1.00 0.00 C ATOM 188 OH TYR A 13 -9.044 0.229 -5.494 1.00 0.00 O ATOM 0 H TYR A 13 -1.250 -1.298 -3.948 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.048 0.792 -4.448 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.248 -1.762 -4.883 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.736 -1.929 -3.208 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.611 -0.081 -6.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.033 -1.526 -2.606 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.893 0.551 -6.969 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.316 -0.895 -3.229 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.659 0.000 -4.766 1.00 0.00 H new ATOM 198 N PHE A 14 -2.641 0.328 -1.311 1.00 0.00 N ATOM 199 CA PHE A 14 -2.948 0.784 0.078 1.00 0.00 C ATOM 200 C PHE A 14 -2.038 1.946 0.533 1.00 0.00 C ATOM 201 O PHE A 14 -2.526 2.946 1.024 1.00 0.00 O ATOM 202 CB PHE A 14 -2.753 -0.399 1.054 1.00 0.00 C ATOM 203 CG PHE A 14 -3.187 -1.742 0.431 1.00 0.00 C ATOM 204 CD1 PHE A 14 -4.350 -1.871 -0.309 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.381 -2.851 0.610 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.693 -3.089 -0.858 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.726 -4.065 0.062 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.881 -4.182 -0.671 1.00 0.00 C ATOM 0 H PHE A 14 -1.776 -0.207 -1.384 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.978 1.140 0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.705 -0.458 1.347 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.328 -0.218 1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.991 -1.015 -0.457 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.471 -2.763 1.186 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.601 -3.184 -1.435 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.089 -4.925 0.208 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.152 -5.135 -1.101 1.00 0.00 H new ATOM 218 N CYS A 15 -0.748 1.775 0.351 1.00 0.00 N ATOM 219 CA CYS A 15 0.247 2.826 0.765 1.00 0.00 C ATOM 220 C CYS A 15 0.893 3.691 -0.341 1.00 0.00 C ATOM 221 O CYS A 15 1.904 4.329 -0.109 1.00 0.00 O ATOM 222 CB CYS A 15 1.326 2.090 1.569 1.00 0.00 C ATOM 223 SG CYS A 15 2.657 3.054 2.332 1.00 0.00 S ATOM 0 H CYS A 15 -0.335 0.943 -0.071 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.310 3.574 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.825 1.534 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.787 1.356 0.908 1.00 0.00 H new ATOM 228 N HIS A 16 0.304 3.695 -1.504 1.00 0.00 N ATOM 229 CA HIS A 16 0.835 4.502 -2.653 1.00 0.00 C ATOM 230 C HIS A 16 -0.299 5.263 -3.337 1.00 0.00 C ATOM 231 O HIS A 16 -0.184 6.443 -3.605 1.00 0.00 O ATOM 232 CB HIS A 16 1.521 3.562 -3.662 1.00 0.00 C ATOM 233 CG HIS A 16 3.033 3.630 -3.456 1.00 0.00 C ATOM 234 ND1 HIS A 16 3.841 3.090 -2.473 1.00 0.00 N flip ATOM 235 CD2 HIS A 16 3.851 4.261 -4.230 1.00 0.00 C flip ATOM 236 CE1 HIS A 16 5.101 3.413 -2.693 1.00 0.00 C flip ATOM 237 NE2 HIS A 16 5.060 4.134 -3.785 1.00 0.00 N flip ATOM 0 H HIS A 16 -0.541 3.164 -1.717 1.00 0.00 H new ATOM 0 HA HIS A 16 1.559 5.225 -2.277 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.168 2.540 -3.525 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.266 3.853 -4.681 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.569 4.812 -5.115 1.00 0.00 H new ATOM 0 HE1 HIS A 16 5.967 3.144 -2.107 1.00 0.00 H new ATOM 0 HE2 HIS A 16 5.880 4.545 -4.231 1.00 0.00 H new ATOM 245 N GLN A 17 -1.360 4.534 -3.588 1.00 0.00 N ATOM 246 CA GLN A 17 -2.584 5.080 -4.260 1.00 0.00 C ATOM 247 C GLN A 17 -2.155 5.922 -5.482 1.00 0.00 C ATOM 248 O GLN A 17 -2.639 7.013 -5.717 1.00 0.00 O ATOM 249 CB GLN A 17 -3.369 5.949 -3.252 1.00 0.00 C ATOM 250 CG GLN A 17 -4.788 6.255 -3.806 1.00 0.00 C ATOM 251 CD GLN A 17 -5.460 7.354 -2.972 1.00 0.00 C ATOM 252 OE1 GLN A 17 -5.675 7.212 -1.785 1.00 0.00 O ATOM 253 NE2 GLN A 17 -5.808 8.469 -3.559 1.00 0.00 N ATOM 0 H GLN A 17 -1.430 3.546 -3.345 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.225 4.266 -4.599 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.447 5.431 -2.296 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.833 6.880 -3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.719 6.570 -4.847 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.396 5.351 -3.786 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.632 8.597 -4.555 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.256 9.211 -3.021 1.00 0.00 H new ATOM 262 N ASP A 18 -1.230 5.352 -6.216 1.00 0.00 N ATOM 263 CA ASP A 18 -0.680 5.999 -7.444 1.00 0.00 C ATOM 264 C ASP A 18 -1.825 6.536 -8.321 1.00 0.00 C ATOM 265 O ASP A 18 -1.813 7.683 -8.724 1.00 0.00 O ATOM 266 CB ASP A 18 0.172 4.947 -8.197 1.00 0.00 C ATOM 267 CG ASP A 18 -0.669 3.738 -8.659 1.00 0.00 C ATOM 268 OD1 ASP A 18 -1.222 3.076 -7.794 1.00 0.00 O ATOM 269 OD2 ASP A 18 -0.712 3.547 -9.863 1.00 0.00 O ATOM 0 H ASP A 18 -0.824 4.440 -6.007 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.052 6.851 -7.183 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.640 5.414 -9.063 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.976 4.601 -7.548 1.00 0.00 H new ATOM 274 N VAL A 19 -2.778 5.672 -8.581 1.00 0.00 N ATOM 275 CA VAL A 19 -3.960 6.046 -9.415 1.00 0.00 C ATOM 276 C VAL A 19 -5.238 5.768 -8.622 1.00 0.00 C ATOM 277 O VAL A 19 -5.260 4.989 -7.690 1.00 0.00 O ATOM 278 CB VAL A 19 -3.941 5.212 -10.726 1.00 0.00 C ATOM 279 CG1 VAL A 19 -4.057 3.694 -10.437 1.00 0.00 C ATOM 280 CG2 VAL A 19 -5.081 5.632 -11.687 1.00 0.00 C ATOM 0 H VAL A 19 -2.785 4.709 -8.244 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.925 7.105 -9.670 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.982 5.412 -11.204 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.040 3.142 -11.377 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.220 3.377 -9.815 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.993 3.493 -9.915 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.035 5.027 -12.592 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.043 5.481 -11.198 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.968 6.684 -11.948 1.00 0.00 H new ATOM 290 N ILE A 20 -6.261 6.449 -9.055 1.00 0.00 N ATOM 291 CA ILE A 20 -7.609 6.324 -8.421 1.00 0.00 C ATOM 292 C ILE A 20 -8.679 6.741 -9.441 1.00 0.00 C ATOM 293 O ILE A 20 -8.409 7.537 -10.321 1.00 0.00 O ATOM 294 CB ILE A 20 -7.644 7.240 -7.152 1.00 0.00 C ATOM 295 CG1 ILE A 20 -9.002 7.039 -6.412 1.00 0.00 C ATOM 296 CG2 ILE A 20 -7.477 8.725 -7.577 1.00 0.00 C ATOM 297 CD1 ILE A 20 -9.006 7.767 -5.052 1.00 0.00 C ATOM 0 H ILE A 20 -6.222 7.101 -9.838 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.809 5.296 -8.118 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.828 6.974 -6.480 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.816 7.415 -7.031 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.182 5.975 -6.259 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -7.502 9.362 -6.693 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.523 8.852 -8.089 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.289 9.005 -8.248 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -9.965 7.610 -4.558 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.206 7.372 -4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.850 8.834 -5.210 1.00 0.00 H new