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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 145:sc= -1.93! (180deg=-4.07!) USER MOD Single : A 6 MET CE :methyl 179:sc= -0.707 (180deg=-0.708) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00242 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= -0.443 K(o=-0.44,f=-1.2) USER MOD Single : A 17 GLN : amide:sc= 0.185 K(o=0.18,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.747 2.566 6.382 1.00 0.00 N ATOM 2 CA CYS A 1 3.225 1.979 5.095 1.00 0.00 C ATOM 3 C CYS A 1 4.111 0.752 5.360 1.00 0.00 C ATOM 4 O CYS A 1 5.323 0.814 5.262 1.00 0.00 O ATOM 5 CB CYS A 1 4.004 3.040 4.307 1.00 0.00 C ATOM 6 SG CYS A 1 3.031 4.283 3.425 1.00 0.00 S ATOM 0 H1 CYS A 1 2.150 3.394 6.185 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.194 1.856 6.903 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.564 2.857 6.956 1.00 0.00 H new ATOM 0 HA CYS A 1 2.364 1.657 4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.668 3.558 5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.637 2.528 3.582 1.00 0.00 H new ATOM 13 N SER A 2 3.459 -0.337 5.694 1.00 0.00 N ATOM 14 CA SER A 2 4.195 -1.612 5.979 1.00 0.00 C ATOM 15 C SER A 2 3.860 -2.684 4.924 1.00 0.00 C ATOM 16 O SER A 2 2.705 -2.984 4.683 1.00 0.00 O ATOM 17 CB SER A 2 3.786 -2.118 7.377 1.00 0.00 C ATOM 18 OG SER A 2 4.149 -1.069 8.263 1.00 0.00 O ATOM 0 H SER A 2 2.445 -0.398 5.782 1.00 0.00 H new ATOM 0 HA SER A 2 5.268 -1.421 5.944 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.717 -2.325 7.426 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.302 -3.045 7.629 1.00 0.00 H new ATOM 0 HG SER A 2 3.915 -1.320 9.181 1.00 0.00 H new ATOM 24 N CYS A 3 4.897 -3.221 4.329 1.00 0.00 N ATOM 25 CA CYS A 3 4.758 -4.281 3.283 1.00 0.00 C ATOM 26 C CYS A 3 5.375 -5.568 3.863 1.00 0.00 C ATOM 27 O CYS A 3 6.413 -6.037 3.432 1.00 0.00 O ATOM 28 CB CYS A 3 5.510 -3.854 2.002 1.00 0.00 C ATOM 29 SG CYS A 3 5.025 -2.343 1.127 1.00 0.00 S ATOM 0 H CYS A 3 5.862 -2.960 4.532 1.00 0.00 H new ATOM 0 HA CYS A 3 3.712 -4.441 3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.563 -3.753 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.435 -4.678 1.292 1.00 0.00 H new ATOM 34 N LYS A 4 4.681 -6.095 4.840 1.00 0.00 N ATOM 35 CA LYS A 4 5.107 -7.347 5.546 1.00 0.00 C ATOM 36 C LYS A 4 4.320 -8.477 4.864 1.00 0.00 C ATOM 37 O LYS A 4 3.111 -8.562 4.978 1.00 0.00 O ATOM 38 CB LYS A 4 4.745 -7.182 7.049 1.00 0.00 C ATOM 39 CG LYS A 4 5.768 -7.901 7.974 1.00 0.00 C ATOM 40 CD LYS A 4 5.862 -9.445 7.791 1.00 0.00 C ATOM 41 CE LYS A 4 4.644 -10.200 8.407 1.00 0.00 C ATOM 42 NZ LYS A 4 3.384 -9.963 7.639 1.00 0.00 N ATOM 0 H LYS A 4 3.809 -5.698 5.190 1.00 0.00 H new ATOM 0 HA LYS A 4 6.175 -7.561 5.492 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.711 -6.122 7.300 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.748 -7.584 7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.754 -7.471 7.801 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.506 -7.690 9.011 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.928 -9.677 6.728 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.780 -9.806 8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.856 -11.269 8.432 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.504 -9.879 9.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.804 -10.826 7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.852 -9.183 8.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.618 -9.714 6.657 1.00 0.00 H new ATOM 56 N ASP A 5 5.061 -9.312 4.174 1.00 0.00 N ATOM 57 CA ASP A 5 4.498 -10.478 3.422 1.00 0.00 C ATOM 58 C ASP A 5 3.233 -10.100 2.616 1.00 0.00 C ATOM 59 O ASP A 5 2.138 -10.586 2.836 1.00 0.00 O ATOM 60 CB ASP A 5 4.174 -11.622 4.421 1.00 0.00 C ATOM 61 CG ASP A 5 5.437 -12.189 5.119 1.00 0.00 C ATOM 62 OD1 ASP A 5 6.539 -11.731 4.848 1.00 0.00 O ATOM 63 OD2 ASP A 5 5.214 -13.090 5.909 1.00 0.00 O ATOM 0 H ASP A 5 6.075 -9.228 4.100 1.00 0.00 H new ATOM 0 HA ASP A 5 5.247 -10.808 2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.482 -11.252 5.178 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.666 -12.427 3.891 1.00 0.00 H new ATOM 68 N MET A 6 3.485 -9.207 1.693 1.00 0.00 N ATOM 69 CA MET A 6 2.455 -8.656 0.754 1.00 0.00 C ATOM 70 C MET A 6 2.903 -9.076 -0.665 1.00 0.00 C ATOM 71 O MET A 6 3.900 -9.764 -0.798 1.00 0.00 O ATOM 72 CB MET A 6 2.443 -7.131 0.912 1.00 0.00 C ATOM 73 CG MET A 6 1.892 -6.735 2.279 1.00 0.00 C ATOM 74 SD MET A 6 0.100 -6.570 2.470 1.00 0.00 S ATOM 75 CE MET A 6 0.010 -4.759 2.523 1.00 0.00 C ATOM 0 H MET A 6 4.415 -8.816 1.544 1.00 0.00 H new ATOM 0 HA MET A 6 1.448 -9.025 0.949 1.00 0.00 H new ATOM 0 HB2 MET A 6 3.454 -6.740 0.795 1.00 0.00 H new ATOM 0 HB3 MET A 6 1.835 -6.684 0.126 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.236 -7.474 3.002 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.344 -5.783 2.556 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.030 -4.449 2.621 1.00 0.00 H new ATOM 0 HE2 MET A 6 0.580 -4.391 3.376 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.426 -4.347 1.604 1.00 0.00 H new ATOM 85 N THR A 7 2.187 -8.672 -1.686 1.00 0.00 N ATOM 86 CA THR A 7 2.590 -9.059 -3.085 1.00 0.00 C ATOM 87 C THR A 7 3.119 -7.839 -3.848 1.00 0.00 C ATOM 88 O THR A 7 3.196 -7.867 -5.062 1.00 0.00 O ATOM 89 CB THR A 7 1.368 -9.644 -3.830 1.00 0.00 C ATOM 90 OG1 THR A 7 0.386 -8.616 -3.798 1.00 0.00 O ATOM 91 CG2 THR A 7 0.749 -10.818 -3.056 1.00 0.00 C ATOM 0 H THR A 7 1.348 -8.096 -1.618 1.00 0.00 H new ATOM 0 HA THR A 7 3.381 -9.807 -3.029 1.00 0.00 H new ATOM 0 HB THR A 7 1.667 -9.976 -4.824 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.423 -8.922 -4.259 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.108 -11.206 -3.607 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.491 -11.607 -2.937 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.423 -10.475 -2.074 1.00 0.00 H new ATOM 99 N ASP A 8 3.463 -6.821 -3.096 1.00 0.00 N ATOM 100 CA ASP A 8 4.004 -5.528 -3.626 1.00 0.00 C ATOM 101 C ASP A 8 2.865 -4.697 -4.209 1.00 0.00 C ATOM 102 O ASP A 8 2.552 -3.651 -3.683 1.00 0.00 O ATOM 103 CB ASP A 8 5.085 -5.792 -4.723 1.00 0.00 C ATOM 104 CG ASP A 8 5.769 -4.469 -5.151 1.00 0.00 C ATOM 105 OD1 ASP A 8 5.082 -3.653 -5.748 1.00 0.00 O ATOM 106 OD2 ASP A 8 6.947 -4.350 -4.853 1.00 0.00 O ATOM 0 H ASP A 8 3.385 -6.837 -2.079 1.00 0.00 H new ATOM 0 HA ASP A 8 4.470 -4.981 -2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.833 -6.487 -4.343 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.622 -6.264 -5.590 1.00 0.00 H new ATOM 111 N LYS A 9 2.277 -5.179 -5.278 1.00 0.00 N ATOM 112 CA LYS A 9 1.152 -4.442 -5.929 1.00 0.00 C ATOM 113 C LYS A 9 0.117 -4.038 -4.870 1.00 0.00 C ATOM 114 O LYS A 9 -0.238 -2.881 -4.756 1.00 0.00 O ATOM 115 CB LYS A 9 0.512 -5.343 -6.982 1.00 0.00 C ATOM 116 CG LYS A 9 -0.457 -4.497 -7.841 1.00 0.00 C ATOM 117 CD LYS A 9 -1.345 -5.422 -8.711 1.00 0.00 C ATOM 118 CE LYS A 9 -2.221 -4.545 -9.616 1.00 0.00 C ATOM 119 NZ LYS A 9 -3.209 -5.396 -10.339 1.00 0.00 N ATOM 0 H LYS A 9 2.531 -6.058 -5.729 1.00 0.00 H new ATOM 0 HA LYS A 9 1.527 -3.538 -6.409 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.280 -5.792 -7.612 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.025 -6.161 -6.502 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.083 -3.881 -7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.109 -3.818 -8.479 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.725 -6.086 -9.313 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.968 -6.054 -8.078 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.741 -3.795 -9.019 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.598 -4.008 -10.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.800 -4.798 -10.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.705 -6.095 -10.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.812 -5.889 -9.650 1.00 0.00 H new ATOM 133 N GLU A 10 -0.339 -5.013 -4.119 1.00 0.00 N ATOM 134 CA GLU A 10 -1.348 -4.733 -3.053 1.00 0.00 C ATOM 135 C GLU A 10 -0.849 -3.602 -2.145 1.00 0.00 C ATOM 136 O GLU A 10 -1.499 -2.580 -2.039 1.00 0.00 O ATOM 137 CB GLU A 10 -1.573 -6.031 -2.243 1.00 0.00 C ATOM 138 CG GLU A 10 -2.293 -7.064 -3.142 1.00 0.00 C ATOM 139 CD GLU A 10 -3.725 -6.589 -3.466 1.00 0.00 C ATOM 140 OE1 GLU A 10 -4.508 -6.524 -2.530 1.00 0.00 O ATOM 141 OE2 GLU A 10 -3.956 -6.313 -4.632 1.00 0.00 O ATOM 0 H GLU A 10 -0.055 -5.989 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.291 -4.414 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.619 -6.431 -1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.170 -5.823 -1.355 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.732 -7.205 -4.066 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.329 -8.031 -2.640 1.00 0.00 H new ATOM 148 N CYS A 11 0.291 -3.819 -1.528 1.00 0.00 N ATOM 149 CA CYS A 11 0.881 -2.787 -0.617 1.00 0.00 C ATOM 150 C CYS A 11 0.837 -1.397 -1.275 1.00 0.00 C ATOM 151 O CYS A 11 0.445 -0.432 -0.657 1.00 0.00 O ATOM 152 CB CYS A 11 2.344 -3.166 -0.264 1.00 0.00 C ATOM 153 SG CYS A 11 3.007 -2.308 1.190 1.00 0.00 S ATOM 0 H CYS A 11 0.841 -4.674 -1.618 1.00 0.00 H new ATOM 0 HA CYS A 11 0.292 -2.753 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.397 -4.241 -0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.981 -2.948 -1.122 1.00 0.00 H new ATOM 158 N LEU A 12 1.248 -1.322 -2.519 1.00 0.00 N ATOM 159 CA LEU A 12 1.241 -0.020 -3.255 1.00 0.00 C ATOM 160 C LEU A 12 -0.148 0.626 -3.213 1.00 0.00 C ATOM 161 O LEU A 12 -0.290 1.773 -2.848 1.00 0.00 O ATOM 162 CB LEU A 12 1.632 -0.244 -4.705 1.00 0.00 C ATOM 163 CG LEU A 12 3.072 -0.801 -4.890 1.00 0.00 C ATOM 164 CD1 LEU A 12 3.707 -0.024 -6.035 1.00 0.00 C ATOM 165 CD2 LEU A 12 3.975 -0.713 -3.639 1.00 0.00 C ATOM 0 H LEU A 12 1.591 -2.116 -3.060 1.00 0.00 H new ATOM 0 HA LEU A 12 1.958 0.643 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.924 -0.937 -5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.546 0.699 -5.244 1.00 0.00 H new ATOM 0 HG LEU A 12 2.985 -1.868 -5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.723 -0.384 -6.200 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.120 -0.167 -6.942 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.734 1.036 -5.784 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.957 -1.126 -3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.081 0.330 -3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.525 -1.280 -2.825 1.00 0.00 H new ATOM 177 N TYR A 13 -1.131 -0.146 -3.603 1.00 0.00 N ATOM 178 CA TYR A 13 -2.549 0.341 -3.615 1.00 0.00 C ATOM 179 C TYR A 13 -2.982 0.957 -2.260 1.00 0.00 C ATOM 180 O TYR A 13 -3.994 1.626 -2.177 1.00 0.00 O ATOM 181 CB TYR A 13 -3.477 -0.841 -3.978 1.00 0.00 C ATOM 182 CG TYR A 13 -4.869 -0.262 -4.323 1.00 0.00 C ATOM 183 CD1 TYR A 13 -5.127 0.158 -5.617 1.00 0.00 C ATOM 184 CD2 TYR A 13 -5.859 -0.133 -3.363 1.00 0.00 C ATOM 185 CE1 TYR A 13 -6.354 0.700 -5.947 1.00 0.00 C ATOM 186 CE2 TYR A 13 -7.087 0.410 -3.691 1.00 0.00 C ATOM 187 CZ TYR A 13 -7.342 0.829 -4.986 1.00 0.00 C ATOM 188 OH TYR A 13 -8.565 1.374 -5.325 1.00 0.00 O ATOM 0 H TYR A 13 -1.011 -1.108 -3.919 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.625 1.135 -4.358 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.074 -1.397 -4.825 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.550 -1.539 -3.144 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.363 0.061 -6.374 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.670 -0.459 -2.351 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.543 1.025 -6.959 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.851 0.508 -2.934 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.145 1.392 -4.536 1.00 0.00 H new ATOM 198 N PHE A 14 -2.196 0.709 -1.243 1.00 0.00 N ATOM 199 CA PHE A 14 -2.480 1.229 0.133 1.00 0.00 C ATOM 200 C PHE A 14 -1.547 2.422 0.449 1.00 0.00 C ATOM 201 O PHE A 14 -2.002 3.444 0.922 1.00 0.00 O ATOM 202 CB PHE A 14 -2.249 0.061 1.137 1.00 0.00 C ATOM 203 CG PHE A 14 -2.857 -1.262 0.608 1.00 0.00 C ATOM 204 CD1 PHE A 14 -3.994 -1.296 -0.192 1.00 0.00 C ATOM 205 CD2 PHE A 14 -2.226 -2.454 0.927 1.00 0.00 C ATOM 206 CE1 PHE A 14 -4.486 -2.495 -0.664 1.00 0.00 C ATOM 207 CE2 PHE A 14 -2.718 -3.653 0.455 1.00 0.00 C ATOM 208 CZ PHE A 14 -3.844 -3.671 -0.339 1.00 0.00 C ATOM 0 H PHE A 14 -1.344 0.152 -1.310 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.507 1.585 0.209 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.180 -0.069 1.307 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.697 0.311 2.099 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.497 -0.375 -0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.343 -2.444 1.549 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.370 -2.513 -1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.221 -4.578 0.708 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.226 -4.611 -0.709 1.00 0.00 H new ATOM 218 N CYS A 15 -0.273 2.252 0.175 1.00 0.00 N ATOM 219 CA CYS A 15 0.749 3.326 0.433 1.00 0.00 C ATOM 220 C CYS A 15 1.182 4.120 -0.820 1.00 0.00 C ATOM 221 O CYS A 15 1.249 5.332 -0.758 1.00 0.00 O ATOM 222 CB CYS A 15 1.995 2.700 1.052 1.00 0.00 C ATOM 223 SG CYS A 15 3.341 3.833 1.480 1.00 0.00 S ATOM 0 H CYS A 15 0.111 1.396 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 15 0.263 4.035 1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.697 2.168 1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.384 1.955 0.357 1.00 0.00 H new ATOM 228 N HIS A 16 1.453 3.439 -1.909 1.00 0.00 N ATOM 229 CA HIS A 16 1.881 4.144 -3.165 1.00 0.00 C ATOM 230 C HIS A 16 0.653 4.398 -4.059 1.00 0.00 C ATOM 231 O HIS A 16 0.716 4.321 -5.273 1.00 0.00 O ATOM 232 CB HIS A 16 2.904 3.277 -3.938 1.00 0.00 C ATOM 233 CG HIS A 16 4.230 3.129 -3.172 1.00 0.00 C ATOM 234 ND1 HIS A 16 5.273 2.529 -3.637 1.00 0.00 N ATOM 235 CD2 HIS A 16 4.628 3.548 -1.914 1.00 0.00 C ATOM 236 CE1 HIS A 16 6.229 2.569 -2.771 1.00 0.00 C ATOM 237 NE2 HIS A 16 5.874 3.195 -1.677 1.00 0.00 N ATOM 0 H HIS A 16 1.397 2.423 -1.984 1.00 0.00 H new ATOM 0 HA HIS A 16 2.344 5.094 -2.897 1.00 0.00 H new ATOM 0 HB2 HIS A 16 2.478 2.290 -4.120 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.096 3.726 -4.912 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.002 4.091 -1.221 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.206 2.137 -2.930 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.431 3.368 -0.840 1.00 0.00 H new ATOM 245 N GLN A 17 -0.437 4.700 -3.400 1.00 0.00 N ATOM 246 CA GLN A 17 -1.730 4.986 -4.095 1.00 0.00 C ATOM 247 C GLN A 17 -2.159 6.411 -3.721 1.00 0.00 C ATOM 248 O GLN A 17 -3.308 6.683 -3.433 1.00 0.00 O ATOM 249 CB GLN A 17 -2.718 3.926 -3.626 1.00 0.00 C ATOM 250 CG GLN A 17 -3.957 3.814 -4.543 1.00 0.00 C ATOM 251 CD GLN A 17 -5.190 4.493 -3.925 1.00 0.00 C ATOM 252 OE1 GLN A 17 -5.646 5.530 -4.365 1.00 0.00 O ATOM 253 NE2 GLN A 17 -5.745 3.918 -2.893 1.00 0.00 N ATOM 0 H GLN A 17 -0.486 4.762 -2.383 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.662 4.942 -5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.215 2.960 -3.584 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.042 4.161 -2.612 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.737 4.270 -5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.177 2.763 -4.730 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.360 3.048 -2.526 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.564 4.339 -2.454 1.00 0.00 H new ATOM 262 N ASP A 18 -1.181 7.279 -3.741 1.00 0.00 N ATOM 263 CA ASP A 18 -1.402 8.721 -3.410 1.00 0.00 C ATOM 264 C ASP A 18 -0.902 9.518 -4.630 1.00 0.00 C ATOM 265 O ASP A 18 -0.258 10.543 -4.530 1.00 0.00 O ATOM 266 CB ASP A 18 -0.602 9.026 -2.126 1.00 0.00 C ATOM 267 CG ASP A 18 -1.058 10.355 -1.485 1.00 0.00 C ATOM 268 OD1 ASP A 18 -0.744 11.396 -2.043 1.00 0.00 O ATOM 269 OD2 ASP A 18 -1.709 10.251 -0.455 1.00 0.00 O ATOM 0 H ASP A 18 -0.217 7.045 -3.978 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.443 8.983 -3.220 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.731 8.212 -1.412 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.461 9.079 -2.361 1.00 0.00 H new ATOM 274 N VAL A 19 -1.243 8.975 -5.770 1.00 0.00 N ATOM 275 CA VAL A 19 -0.877 9.562 -7.095 1.00 0.00 C ATOM 276 C VAL A 19 -2.183 9.737 -7.901 1.00 0.00 C ATOM 277 O VAL A 19 -3.239 9.310 -7.465 1.00 0.00 O ATOM 278 CB VAL A 19 0.124 8.585 -7.779 1.00 0.00 C ATOM 279 CG1 VAL A 19 0.681 9.164 -9.110 1.00 0.00 C ATOM 280 CG2 VAL A 19 1.306 8.225 -6.820 1.00 0.00 C ATOM 0 H VAL A 19 -1.783 8.112 -5.838 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.396 10.537 -7.015 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.432 7.677 -8.011 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.375 8.451 -9.555 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.143 9.347 -9.800 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.201 10.101 -8.910 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.989 7.541 -7.325 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.841 9.134 -6.544 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.914 7.748 -5.922 1.00 0.00 H new ATOM 290 N ILE A 20 -2.074 10.354 -9.051 1.00 0.00 N ATOM 291 CA ILE A 20 -3.264 10.593 -9.925 1.00 0.00 C ATOM 292 C ILE A 20 -3.352 9.552 -11.061 1.00 0.00 C ATOM 293 O ILE A 20 -2.977 9.799 -12.191 1.00 0.00 O ATOM 294 CB ILE A 20 -3.148 12.077 -10.457 1.00 0.00 C ATOM 295 CG1 ILE A 20 -4.399 12.421 -11.326 1.00 0.00 C ATOM 296 CG2 ILE A 20 -1.822 12.321 -11.237 1.00 0.00 C ATOM 297 CD1 ILE A 20 -4.439 13.921 -11.663 1.00 0.00 C ATOM 0 H ILE A 20 -1.195 10.708 -9.428 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.192 10.474 -9.367 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.120 12.747 -9.598 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.378 11.838 -12.247 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.306 12.140 -10.791 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.788 13.354 -11.583 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.973 12.130 -10.580 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.776 11.650 -12.095 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.320 14.134 -12.269 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.484 14.500 -10.741 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.542 14.193 -12.219 1.00 0.00 H new ATOM 309 N TRP A 21 -3.860 8.395 -10.707 1.00 0.00 N ATOM 310 CA TRP A 21 -4.014 7.283 -11.702 1.00 0.00 C ATOM 311 C TRP A 21 -5.529 7.102 -12.017 1.00 0.00 C ATOM 312 O TRP A 21 -5.984 5.970 -12.117 1.00 0.00 O ATOM 313 CB TRP A 21 -3.422 5.979 -11.096 1.00 0.00 C ATOM 314 CG TRP A 21 -1.921 6.093 -10.768 1.00 0.00 C ATOM 315 CD1 TRP A 21 -1.405 5.849 -9.531 1.00 0.00 C ATOM 316 CD2 TRP A 21 -0.914 6.420 -11.611 1.00 0.00 C ATOM 317 NE1 TRP A 21 -0.116 6.045 -9.702 1.00 0.00 N ATOM 318 CE2 TRP A 21 0.288 6.389 -10.911 1.00 0.00 C ATOM 319 CE3 TRP A 21 -0.903 6.752 -12.968 1.00 0.00 C ATOM 320 CZ2 TRP A 21 1.486 6.685 -11.555 1.00 0.00 C ATOM 321 CZ3 TRP A 21 0.290 7.049 -13.611 1.00 0.00 C ATOM 322 CH2 TRP A 21 1.488 7.018 -12.906 1.00 0.00 C ATOM 323 OXT TRP A 21 -6.162 8.140 -12.148 1.00 0.00 O ATOM 0 H TRP A 21 -4.177 8.171 -9.764 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.483 7.515 -12.625 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.968 5.727 -10.187 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.573 5.158 -11.797 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.927 5.564 -8.630 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.544 5.936 -8.932 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.830 6.778 -13.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.415 6.656 -11.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 0.288 7.305 -14.660 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.417 7.252 -13.405 1.00 0.00 H new TER 334 TRP A 21