USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=5 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+ 146:sc= 0.0328 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.124 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl -167:sc= 0 (180deg=-0.345) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.326 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= -2.75! C(o=-2.7!,f=-3.9!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.387 3.195 5.565 1.00 0.00 N ATOM 2 CA CYS A 1 4.539 2.042 5.140 1.00 0.00 C ATOM 3 C CYS A 1 5.324 0.724 5.177 1.00 0.00 C ATOM 4 O CYS A 1 6.536 0.707 5.077 1.00 0.00 O ATOM 5 CB CYS A 1 4.032 2.232 3.710 1.00 0.00 C ATOM 6 SG CYS A 1 3.022 3.674 3.288 1.00 0.00 S ATOM 0 H1 CYS A 1 5.111 4.044 5.032 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.255 3.367 6.582 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.387 2.978 5.378 1.00 0.00 H new ATOM 0 HA CYS A 1 3.704 2.000 5.839 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.904 2.246 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.454 1.345 3.451 1.00 0.00 H new ATOM 13 N SER A 2 4.571 -0.337 5.317 1.00 0.00 N ATOM 14 CA SER A 2 5.139 -1.717 5.372 1.00 0.00 C ATOM 15 C SER A 2 4.332 -2.619 4.431 1.00 0.00 C ATOM 16 O SER A 2 3.210 -2.301 4.083 1.00 0.00 O ATOM 17 CB SER A 2 5.042 -2.236 6.819 1.00 0.00 C ATOM 18 OG SER A 2 5.525 -3.573 6.779 1.00 0.00 O ATOM 0 H SER A 2 3.555 -0.301 5.398 1.00 0.00 H new ATOM 0 HA SER A 2 6.184 -1.716 5.061 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.638 -1.624 7.496 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.014 -2.201 7.180 1.00 0.00 H new ATOM 0 HG SER A 2 5.490 -3.961 7.678 1.00 0.00 H new ATOM 24 N CYS A 3 4.939 -3.716 4.052 1.00 0.00 N ATOM 25 CA CYS A 3 4.258 -4.683 3.142 1.00 0.00 C ATOM 26 C CYS A 3 4.278 -6.089 3.772 1.00 0.00 C ATOM 27 O CYS A 3 4.208 -7.068 3.055 1.00 0.00 O ATOM 28 CB CYS A 3 4.979 -4.690 1.782 1.00 0.00 C ATOM 29 SG CYS A 3 5.123 -3.143 0.849 1.00 0.00 S ATOM 0 H CYS A 3 5.882 -3.983 4.336 1.00 0.00 H new ATOM 0 HA CYS A 3 3.220 -4.385 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.988 -5.068 1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.469 -5.412 1.144 1.00 0.00 H new ATOM 34 N LYS A 4 4.386 -6.130 5.087 1.00 0.00 N ATOM 35 CA LYS A 4 4.413 -7.402 5.904 1.00 0.00 C ATOM 36 C LYS A 4 3.717 -8.572 5.171 1.00 0.00 C ATOM 37 O LYS A 4 2.577 -8.432 4.779 1.00 0.00 O ATOM 38 CB LYS A 4 3.703 -7.126 7.256 1.00 0.00 C ATOM 39 CG LYS A 4 4.065 -8.217 8.306 1.00 0.00 C ATOM 40 CD LYS A 4 5.443 -7.947 8.971 1.00 0.00 C ATOM 41 CE LYS A 4 5.345 -6.719 9.910 1.00 0.00 C ATOM 42 NZ LYS A 4 6.661 -6.453 10.555 1.00 0.00 N ATOM 0 H LYS A 4 4.460 -5.287 5.657 1.00 0.00 H new ATOM 0 HA LYS A 4 5.450 -7.696 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.994 -6.144 7.630 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.624 -7.103 7.107 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.292 -8.252 9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.080 -9.194 7.824 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.762 -8.823 9.536 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.198 -7.770 8.205 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.027 -5.844 9.343 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.588 -6.896 10.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.580 -5.627 11.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.949 -7.283 11.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.375 -6.263 9.823 1.00 0.00 H new ATOM 56 N ASP A 5 4.405 -9.673 5.023 1.00 0.00 N ATOM 57 CA ASP A 5 3.872 -10.895 4.322 1.00 0.00 C ATOM 58 C ASP A 5 2.900 -10.640 3.126 1.00 0.00 C ATOM 59 O ASP A 5 1.973 -11.395 2.906 1.00 0.00 O ATOM 60 CB ASP A 5 3.180 -11.795 5.408 1.00 0.00 C ATOM 61 CG ASP A 5 2.074 -11.038 6.175 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.084 -10.706 5.545 1.00 0.00 O ATOM 63 OD2 ASP A 5 2.280 -10.834 7.359 1.00 0.00 O ATOM 0 H ASP A 5 5.357 -9.786 5.373 1.00 0.00 H new ATOM 0 HA ASP A 5 4.727 -11.379 3.850 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.750 -12.674 4.928 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.930 -12.151 6.114 1.00 0.00 H new ATOM 68 N MET A 6 3.147 -9.579 2.391 1.00 0.00 N ATOM 69 CA MET A 6 2.310 -9.204 1.198 1.00 0.00 C ATOM 70 C MET A 6 3.235 -9.128 -0.033 1.00 0.00 C ATOM 71 O MET A 6 4.383 -9.526 0.021 1.00 0.00 O ATOM 72 CB MET A 6 1.616 -7.801 1.373 1.00 0.00 C ATOM 73 CG MET A 6 0.608 -7.772 2.514 1.00 0.00 C ATOM 74 SD MET A 6 -0.829 -6.681 2.328 1.00 0.00 S ATOM 75 CE MET A 6 -0.129 -5.110 2.904 1.00 0.00 C ATOM 0 H MET A 6 3.918 -8.937 2.573 1.00 0.00 H new ATOM 0 HA MET A 6 1.530 -9.957 1.083 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.380 -7.044 1.551 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.112 -7.533 0.444 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.243 -8.788 2.667 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.136 -7.483 3.423 1.00 0.00 H new ATOM 0 HE1 MET A 6 -0.933 -4.393 3.072 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.413 -5.273 3.836 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.555 -4.718 2.151 1.00 0.00 H new ATOM 85 N THR A 7 2.695 -8.616 -1.109 1.00 0.00 N ATOM 86 CA THR A 7 3.447 -8.462 -2.392 1.00 0.00 C ATOM 87 C THR A 7 3.656 -6.943 -2.594 1.00 0.00 C ATOM 88 O THR A 7 3.585 -6.191 -1.642 1.00 0.00 O ATOM 89 CB THR A 7 2.577 -9.131 -3.502 1.00 0.00 C ATOM 90 OG1 THR A 7 3.302 -9.047 -4.721 1.00 0.00 O ATOM 91 CG2 THR A 7 1.274 -8.362 -3.748 1.00 0.00 C ATOM 0 H THR A 7 1.730 -8.287 -1.152 1.00 0.00 H new ATOM 0 HA THR A 7 4.427 -8.939 -2.409 1.00 0.00 H new ATOM 0 HB THR A 7 2.353 -10.150 -3.186 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.781 -9.461 -5.440 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.699 -8.861 -4.528 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.690 -8.332 -2.828 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.506 -7.345 -4.063 1.00 0.00 H new ATOM 99 N ASP A 8 3.905 -6.534 -3.810 1.00 0.00 N ATOM 100 CA ASP A 8 4.122 -5.090 -4.125 1.00 0.00 C ATOM 101 C ASP A 8 2.876 -4.506 -4.777 1.00 0.00 C ATOM 102 O ASP A 8 2.287 -3.593 -4.233 1.00 0.00 O ATOM 103 CB ASP A 8 5.326 -4.964 -5.075 1.00 0.00 C ATOM 104 CG ASP A 8 6.619 -4.728 -4.274 1.00 0.00 C ATOM 105 OD1 ASP A 8 6.716 -3.643 -3.719 1.00 0.00 O ATOM 106 OD2 ASP A 8 7.434 -5.634 -4.261 1.00 0.00 O ATOM 0 H ASP A 8 3.969 -7.155 -4.617 1.00 0.00 H new ATOM 0 HA ASP A 8 4.321 -4.538 -3.206 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.422 -5.870 -5.673 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.165 -4.139 -5.769 1.00 0.00 H new ATOM 111 N LYS A 9 2.527 -5.051 -5.915 1.00 0.00 N ATOM 112 CA LYS A 9 1.326 -4.606 -6.697 1.00 0.00 C ATOM 113 C LYS A 9 0.131 -4.220 -5.799 1.00 0.00 C ATOM 114 O LYS A 9 -0.600 -3.293 -6.089 1.00 0.00 O ATOM 115 CB LYS A 9 0.974 -5.746 -7.657 1.00 0.00 C ATOM 116 CG LYS A 9 -0.076 -5.261 -8.694 1.00 0.00 C ATOM 117 CD LYS A 9 -0.179 -6.250 -9.887 1.00 0.00 C ATOM 118 CE LYS A 9 1.130 -6.237 -10.715 1.00 0.00 C ATOM 119 NZ LYS A 9 0.975 -7.063 -11.946 1.00 0.00 N ATOM 0 H LYS A 9 3.043 -5.815 -6.352 1.00 0.00 H new ATOM 0 HA LYS A 9 1.561 -3.694 -7.246 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.872 -6.091 -8.170 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.580 -6.595 -7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.049 -5.164 -8.213 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.199 -4.272 -9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.373 -7.257 -9.517 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.021 -5.976 -10.522 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.386 -5.213 -10.987 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.953 -6.622 -10.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.861 -7.044 -12.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.752 -8.044 -11.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.203 -6.678 -12.527 1.00 0.00 H new ATOM 133 N GLU A 10 -0.008 -4.957 -4.725 1.00 0.00 N ATOM 134 CA GLU A 10 -1.111 -4.721 -3.747 1.00 0.00 C ATOM 135 C GLU A 10 -0.649 -3.681 -2.716 1.00 0.00 C ATOM 136 O GLU A 10 -1.326 -2.688 -2.533 1.00 0.00 O ATOM 137 CB GLU A 10 -1.449 -6.050 -3.053 1.00 0.00 C ATOM 138 CG GLU A 10 -1.938 -7.078 -4.101 1.00 0.00 C ATOM 139 CD GLU A 10 -2.366 -8.380 -3.398 1.00 0.00 C ATOM 140 OE1 GLU A 10 -3.283 -8.298 -2.596 1.00 0.00 O ATOM 141 OE2 GLU A 10 -1.755 -9.392 -3.701 1.00 0.00 O ATOM 0 H GLU A 10 0.612 -5.729 -4.481 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.000 -4.346 -4.254 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.570 -6.434 -2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.219 -5.891 -2.298 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.776 -6.666 -4.664 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.144 -7.286 -4.818 1.00 0.00 H new ATOM 148 N CYS A 11 0.472 -3.928 -2.069 1.00 0.00 N ATOM 149 CA CYS A 11 1.010 -2.967 -1.044 1.00 0.00 C ATOM 150 C CYS A 11 0.848 -1.513 -1.528 1.00 0.00 C ATOM 151 O CYS A 11 0.446 -0.632 -0.796 1.00 0.00 O ATOM 152 CB CYS A 11 2.503 -3.271 -0.782 1.00 0.00 C ATOM 153 SG CYS A 11 3.240 -2.435 0.646 1.00 0.00 S ATOM 0 H CYS A 11 1.042 -4.762 -2.209 1.00 0.00 H new ATOM 0 HA CYS A 11 0.447 -3.088 -0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.617 -4.347 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.071 -2.999 -1.671 1.00 0.00 H new ATOM 158 N LEU A 12 1.177 -1.322 -2.779 1.00 0.00 N ATOM 159 CA LEU A 12 1.084 0.013 -3.433 1.00 0.00 C ATOM 160 C LEU A 12 -0.307 0.627 -3.246 1.00 0.00 C ATOM 161 O LEU A 12 -0.457 1.720 -2.745 1.00 0.00 O ATOM 162 CB LEU A 12 1.369 -0.140 -4.912 1.00 0.00 C ATOM 163 CG LEU A 12 2.824 -0.604 -5.232 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.288 0.224 -6.423 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.839 -0.456 -4.065 1.00 0.00 C ATOM 0 H LEU A 12 1.517 -2.063 -3.392 1.00 0.00 H new ATOM 0 HA LEU A 12 1.815 0.676 -2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.668 -0.860 -5.334 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.185 0.813 -5.408 1.00 0.00 H new ATOM 0 HG LEU A 12 2.795 -1.675 -5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.305 -0.061 -6.690 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.626 0.045 -7.271 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.265 1.282 -6.162 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.819 -0.805 -4.389 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.906 0.592 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.505 -1.050 -3.215 1.00 0.00 H new ATOM 177 N TYR A 13 -1.291 -0.119 -3.677 1.00 0.00 N ATOM 178 CA TYR A 13 -2.721 0.317 -3.577 1.00 0.00 C ATOM 179 C TYR A 13 -3.079 0.871 -2.182 1.00 0.00 C ATOM 180 O TYR A 13 -3.971 1.683 -2.040 1.00 0.00 O ATOM 181 CB TYR A 13 -3.630 -0.890 -3.908 1.00 0.00 C ATOM 182 CG TYR A 13 -5.094 -0.436 -4.081 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.456 0.343 -5.166 1.00 0.00 C ATOM 184 CD2 TYR A 13 -6.067 -0.794 -3.163 1.00 0.00 C ATOM 185 CE1 TYR A 13 -6.765 0.754 -5.331 1.00 0.00 C ATOM 186 CE2 TYR A 13 -7.375 -0.381 -3.331 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.735 0.395 -4.414 1.00 0.00 C ATOM 188 OH TYR A 13 -9.044 0.803 -4.572 1.00 0.00 O ATOM 0 H TYR A 13 -1.162 -1.036 -4.105 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.875 1.129 -4.288 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.283 -1.374 -4.821 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.565 -1.630 -3.111 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.709 0.632 -5.890 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.802 -1.400 -2.310 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.032 1.361 -6.184 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.123 -0.668 -2.607 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.586 0.456 -3.833 1.00 0.00 H new ATOM 198 N PHE A 14 -2.348 0.394 -1.206 1.00 0.00 N ATOM 199 CA PHE A 14 -2.540 0.801 0.223 1.00 0.00 C ATOM 200 C PHE A 14 -1.669 2.030 0.563 1.00 0.00 C ATOM 201 O PHE A 14 -2.141 2.937 1.218 1.00 0.00 O ATOM 202 CB PHE A 14 -2.152 -0.409 1.122 1.00 0.00 C ATOM 203 CG PHE A 14 -2.665 -1.746 0.534 1.00 0.00 C ATOM 204 CD1 PHE A 14 -3.824 -1.848 -0.228 1.00 0.00 C ATOM 205 CD2 PHE A 14 -1.927 -2.890 0.771 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.221 -3.069 -0.739 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.323 -4.109 0.260 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.470 -4.197 -0.496 1.00 0.00 C ATOM 0 H PHE A 14 -1.599 -0.285 -1.345 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.579 1.080 0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.068 -0.450 1.229 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.566 -0.268 2.121 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.418 -0.967 -0.422 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.027 -2.829 1.365 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.122 -3.139 -1.330 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.734 -4.993 0.453 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.780 -5.150 -0.898 1.00 0.00 H new ATOM 218 N CYS A 15 -0.436 2.021 0.113 1.00 0.00 N ATOM 219 CA CYS A 15 0.493 3.167 0.387 1.00 0.00 C ATOM 220 C CYS A 15 0.599 4.122 -0.819 1.00 0.00 C ATOM 221 O CYS A 15 0.223 5.273 -0.704 1.00 0.00 O ATOM 222 CB CYS A 15 1.874 2.598 0.730 1.00 0.00 C ATOM 223 SG CYS A 15 3.158 3.753 1.273 1.00 0.00 S ATOM 0 H CYS A 15 -0.030 1.264 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 15 0.098 3.747 1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.743 1.852 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.247 2.073 -0.150 1.00 0.00 H new ATOM 228 N HIS A 16 1.098 3.640 -1.935 1.00 0.00 N ATOM 229 CA HIS A 16 1.232 4.504 -3.159 1.00 0.00 C ATOM 230 C HIS A 16 -0.086 5.228 -3.489 1.00 0.00 C ATOM 231 O HIS A 16 -0.092 6.383 -3.868 1.00 0.00 O ATOM 232 CB HIS A 16 1.665 3.637 -4.358 1.00 0.00 C ATOM 233 CG HIS A 16 3.160 3.317 -4.218 1.00 0.00 C ATOM 234 ND1 HIS A 16 3.975 3.204 -5.211 1.00 0.00 N ATOM 235 CD2 HIS A 16 3.955 3.089 -3.104 1.00 0.00 C ATOM 236 CE1 HIS A 16 5.163 2.933 -4.780 1.00 0.00 C ATOM 237 NE2 HIS A 16 5.198 2.851 -3.473 1.00 0.00 N ATOM 0 H HIS A 16 1.421 2.680 -2.053 1.00 0.00 H new ATOM 0 HA HIS A 16 1.988 5.263 -2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.083 2.716 -4.389 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.477 4.164 -5.293 1.00 0.00 H new ATOM 0 HD2 HIS A 16 3.606 3.104 -2.082 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.022 2.791 -5.419 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.002 2.649 -2.878 1.00 0.00 H new ATOM 245 N GLN A 17 -1.156 4.492 -3.322 1.00 0.00 N ATOM 246 CA GLN A 17 -2.535 5.001 -3.582 1.00 0.00 C ATOM 247 C GLN A 17 -3.333 4.946 -2.275 1.00 0.00 C ATOM 248 O GLN A 17 -4.427 4.420 -2.195 1.00 0.00 O ATOM 249 CB GLN A 17 -3.208 4.132 -4.676 1.00 0.00 C ATOM 250 CG GLN A 17 -3.102 4.843 -6.033 1.00 0.00 C ATOM 251 CD GLN A 17 -3.894 4.042 -7.073 1.00 0.00 C ATOM 252 OE1 GLN A 17 -4.926 4.469 -7.552 1.00 0.00 O ATOM 253 NE2 GLN A 17 -3.448 2.873 -7.445 1.00 0.00 N ATOM 0 H GLN A 17 -1.127 3.523 -3.004 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.501 6.031 -3.936 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.727 3.155 -4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.254 3.959 -4.425 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.494 5.857 -5.959 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -2.058 4.926 -6.335 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.583 2.507 -7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.965 2.325 -8.133 1.00 0.00 H new ATOM 262 N ASP A 18 -2.723 5.515 -1.268 1.00 0.00 N ATOM 263 CA ASP A 18 -3.362 5.560 0.081 1.00 0.00 C ATOM 264 C ASP A 18 -4.555 6.522 -0.027 1.00 0.00 C ATOM 265 O ASP A 18 -5.648 6.195 0.393 1.00 0.00 O ATOM 266 CB ASP A 18 -2.326 6.063 1.105 1.00 0.00 C ATOM 267 CG ASP A 18 -2.855 6.060 2.560 1.00 0.00 C ATOM 268 OD1 ASP A 18 -3.937 5.549 2.805 1.00 0.00 O ATOM 269 OD2 ASP A 18 -2.112 6.587 3.370 1.00 0.00 O ATOM 0 H ASP A 18 -1.804 5.953 -1.323 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.706 4.579 0.410 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.435 5.438 1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.022 7.075 0.838 1.00 0.00 H new ATOM 274 N VAL A 19 -4.294 7.677 -0.591 1.00 0.00 N ATOM 275 CA VAL A 19 -5.354 8.718 -0.776 1.00 0.00 C ATOM 276 C VAL A 19 -5.474 8.998 -2.277 1.00 0.00 C ATOM 277 O VAL A 19 -4.638 8.582 -3.056 1.00 0.00 O ATOM 278 CB VAL A 19 -4.938 9.995 0.013 1.00 0.00 C ATOM 279 CG1 VAL A 19 -3.582 10.547 -0.483 1.00 0.00 C ATOM 280 CG2 VAL A 19 -6.013 11.102 -0.070 1.00 0.00 C ATOM 0 H VAL A 19 -3.373 7.947 -0.937 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.321 8.386 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.837 9.695 1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.321 11.438 0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.810 9.790 -0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -3.658 10.803 -1.540 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.682 11.974 0.494 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.168 11.381 -1.112 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.949 10.733 0.350 1.00 0.00 H new ATOM 290 N ILE A 20 -6.519 9.703 -2.618 1.00 0.00 N ATOM 291 CA ILE A 20 -6.780 10.060 -4.048 1.00 0.00 C ATOM 292 C ILE A 20 -6.896 11.578 -4.231 1.00 0.00 C ATOM 293 O ILE A 20 -7.459 12.267 -3.403 1.00 0.00 O ATOM 294 CB ILE A 20 -8.082 9.375 -4.501 1.00 0.00 C ATOM 295 CG1 ILE A 20 -7.935 7.825 -4.470 1.00 0.00 C ATOM 296 CG2 ILE A 20 -8.493 9.866 -5.916 1.00 0.00 C ATOM 297 CD1 ILE A 20 -6.845 7.288 -5.430 1.00 0.00 C ATOM 0 H ILE A 20 -7.214 10.053 -1.959 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.943 9.716 -4.655 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.873 9.649 -3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.699 7.511 -3.453 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.892 7.372 -4.730 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.415 9.371 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.650 10.944 -5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.702 9.628 -6.628 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.798 6.202 -5.356 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.090 7.572 -6.454 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.879 7.712 -5.157 1.00 0.00 H new ATOM 309 N TRP A 21 -6.344 12.028 -5.331 1.00 0.00 N ATOM 310 CA TRP A 21 -6.357 13.478 -5.691 1.00 0.00 C ATOM 311 C TRP A 21 -6.653 13.653 -7.192 1.00 0.00 C ATOM 312 O TRP A 21 -7.572 14.399 -7.488 1.00 0.00 O ATOM 313 CB TRP A 21 -4.987 14.092 -5.334 1.00 0.00 C ATOM 314 CG TRP A 21 -4.721 13.973 -3.818 1.00 0.00 C ATOM 315 CD1 TRP A 21 -3.638 13.356 -3.258 1.00 0.00 C ATOM 316 CD2 TRP A 21 -5.507 14.459 -2.826 1.00 0.00 C ATOM 317 NE1 TRP A 21 -3.840 13.508 -1.965 1.00 0.00 N ATOM 318 CE2 TRP A 21 -4.931 14.155 -1.597 1.00 0.00 C ATOM 319 CE3 TRP A 21 -6.713 15.160 -2.852 1.00 0.00 C ATOM 320 CZ2 TRP A 21 -5.543 14.542 -0.408 1.00 0.00 C ATOM 321 CZ3 TRP A 21 -7.330 15.549 -1.663 1.00 0.00 C ATOM 322 CH2 TRP A 21 -6.745 15.239 -0.442 1.00 0.00 C ATOM 323 OXT TRP A 21 -5.941 13.033 -7.967 1.00 0.00 O ATOM 0 H TRP A 21 -5.872 11.433 -6.012 1.00 0.00 H new ATOM 0 HA TRP A 21 -7.141 13.989 -5.132 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.198 13.584 -5.889 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -4.962 15.140 -5.633 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -2.816 12.863 -3.755 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -3.182 13.142 -1.277 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -7.172 15.403 -3.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.084 14.301 0.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.263 16.092 -1.692 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -7.223 15.539 0.479 1.00 0.00 H new TER 334 TRP A 21