USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 188 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 PHE N :NH3+ 152:sc= 0.892 (180deg=0.243) USER MOD Single : A 7 LYS NZ :NH3+ 158:sc= -0.0529 (180deg=-0.489) USER MOD Single : A 11 HIS : no HD1:sc= -2.12! C(o=-2.1!,f=-3.8!) USER MOD Single : A 17 HIS : no HD1:sc=-0.00571 X(o=-0.0057,f=-0.41) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 22 ASN : amide:sc= -0.0776 X(o=-0.078,f=-0.32) USER MOD Single : A 23 HIS : no HD1:sc= -5! C(o=-5!,f=-11!) USER MOD Single : A 24 HIS : no HD1:sc= 0.0384 K(o=0.038,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.444 -1.518 -6.746 1.00 0.00 N ATOM 2 CA PHE A 1 62.244 -0.322 -6.504 1.00 0.00 C ATOM 3 C PHE A 1 61.641 0.505 -5.372 1.00 0.00 C ATOM 4 O PHE A 1 62.202 0.577 -4.278 1.00 0.00 O ATOM 5 CB PHE A 1 62.317 0.524 -7.776 1.00 0.00 C ATOM 6 CG PHE A 1 63.015 -0.262 -8.861 1.00 0.00 C ATOM 7 CD1 PHE A 1 64.421 -0.213 -8.974 1.00 0.00 C ATOM 8 CD2 PHE A 1 62.261 -1.046 -9.761 1.00 0.00 C ATOM 9 CE1 PHE A 1 65.074 -0.949 -9.987 1.00 0.00 C ATOM 10 CE2 PHE A 1 62.914 -1.782 -10.775 1.00 0.00 C ATOM 11 CZ PHE A 1 64.321 -1.732 -10.888 1.00 0.00 C ATOM 0 H1 PHE A 1 61.542 -1.806 -7.741 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.774 -2.287 -6.129 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.445 -1.315 -6.541 1.00 0.00 H new ATOM 0 HA PHE A 1 63.249 -0.631 -6.217 1.00 0.00 H new ATOM 0 HB2 PHE A 1 61.314 0.801 -8.100 1.00 0.00 H new ATOM 0 HB3 PHE A 1 62.856 1.451 -7.579 1.00 0.00 H new ATOM 0 HD1 PHE A 1 64.997 0.387 -8.286 1.00 0.00 H new ATOM 0 HD2 PHE A 1 61.185 -1.083 -9.674 1.00 0.00 H new ATOM 0 HE1 PHE A 1 66.150 -0.913 -10.072 1.00 0.00 H new ATOM 0 HE2 PHE A 1 62.338 -2.382 -11.463 1.00 0.00 H new ATOM 0 HZ PHE A 1 64.821 -2.293 -11.664 1.00 0.00 H new ATOM 23 N LEU A 2 60.498 1.126 -5.641 1.00 0.00 N ATOM 24 CA LEU A 2 59.830 1.943 -4.634 1.00 0.00 C ATOM 25 C LEU A 2 59.321 1.059 -3.496 1.00 0.00 C ATOM 26 O LEU A 2 59.330 -0.168 -3.598 1.00 0.00 O ATOM 27 CB LEU A 2 58.655 2.704 -5.272 1.00 0.00 C ATOM 28 CG LEU A 2 59.173 3.909 -6.070 1.00 0.00 C ATOM 29 CD1 LEU A 2 60.172 3.444 -7.140 1.00 0.00 C ATOM 30 CD2 LEU A 2 57.988 4.612 -6.742 1.00 0.00 C ATOM 0 H LEU A 2 60.018 1.081 -6.540 1.00 0.00 H new ATOM 0 HA LEU A 2 60.543 2.662 -4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 2 58.095 2.038 -5.928 1.00 0.00 H new ATOM 0 HB3 LEU A 2 57.967 3.041 -4.497 1.00 0.00 H new ATOM 0 HG LEU A 2 59.678 4.600 -5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 2 60.533 4.307 -7.700 1.00 0.00 H new ATOM 0 HD12 LEU A 2 61.014 2.945 -6.660 1.00 0.00 H new ATOM 0 HD13 LEU A 2 59.679 2.750 -7.821 1.00 0.00 H new ATOM 0 HD21 LEU A 2 58.348 5.469 -7.311 1.00 0.00 H new ATOM 0 HD22 LEU A 2 57.485 3.916 -7.414 1.00 0.00 H new ATOM 0 HD23 LEU A 2 57.286 4.951 -5.980 1.00 0.00 H new ATOM 42 N GLY A 3 58.880 1.692 -2.413 1.00 0.00 N ATOM 43 CA GLY A 3 58.374 0.957 -1.269 1.00 0.00 C ATOM 44 C GLY A 3 57.894 1.881 -0.168 1.00 0.00 C ATOM 45 O GLY A 3 58.140 1.636 1.013 1.00 0.00 O ATOM 0 H GLY A 3 58.864 2.706 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 3 57.553 0.313 -1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 3 59.158 0.306 -0.881 1.00 0.00 H new ATOM 49 N ALA A 4 57.204 2.949 -0.558 1.00 0.00 N ATOM 50 CA ALA A 4 56.691 3.909 0.413 1.00 0.00 C ATOM 51 C ALA A 4 55.744 4.896 -0.261 1.00 0.00 C ATOM 52 O ALA A 4 55.152 5.751 0.398 1.00 0.00 O ATOM 53 CB ALA A 4 57.848 4.659 1.057 1.00 0.00 C ATOM 0 H ALA A 4 56.989 3.170 -1.530 1.00 0.00 H new ATOM 0 HA ALA A 4 56.140 3.368 1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 4 57.459 5.375 1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 4 58.504 3.951 1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 4 58.410 5.189 0.289 1.00 0.00 H new ATOM 59 N LEU A 5 55.605 4.772 -1.578 1.00 0.00 N ATOM 60 CA LEU A 5 54.725 5.660 -2.330 1.00 0.00 C ATOM 61 C LEU A 5 55.095 7.120 -2.075 1.00 0.00 C ATOM 62 O LEU A 5 54.808 7.666 -1.009 1.00 0.00 O ATOM 63 CB LEU A 5 53.265 5.415 -1.926 1.00 0.00 C ATOM 64 CG LEU A 5 53.002 3.911 -1.802 1.00 0.00 C ATOM 65 CD1 LEU A 5 51.521 3.681 -1.485 1.00 0.00 C ATOM 66 CD2 LEU A 5 53.361 3.207 -3.119 1.00 0.00 C ATOM 0 H LEU A 5 56.086 4.072 -2.142 1.00 0.00 H new ATOM 0 HA LEU A 5 54.844 5.449 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.053 5.909 -0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.596 5.850 -2.668 1.00 0.00 H new ATOM 0 HG LEU A 5 53.617 3.502 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 5 51.330 2.612 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 5 51.269 4.174 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 5 50.909 4.093 -2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 5 53.171 2.138 -3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.752 3.613 -3.926 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.415 3.370 -3.343 1.00 0.00 H new ATOM 78 N ILE A 6 55.730 7.750 -3.064 1.00 0.00 N ATOM 79 CA ILE A 6 56.136 9.154 -2.947 1.00 0.00 C ATOM 80 C ILE A 6 55.114 10.053 -3.596 1.00 0.00 C ATOM 81 O ILE A 6 53.915 9.831 -3.425 1.00 0.00 O ATOM 82 CB ILE A 6 57.542 9.389 -3.542 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.540 9.019 -5.033 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.556 8.516 -2.789 1.00 0.00 C ATOM 85 CD1 ILE A 6 58.969 9.040 -5.591 1.00 0.00 C ATOM 0 H ILE A 6 55.974 7.313 -3.953 1.00 0.00 H new ATOM 0 HA ILE A 6 56.189 9.402 -1.887 1.00 0.00 H new ATOM 0 HB ILE A 6 57.816 10.439 -3.438 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.105 8.029 -5.168 1.00 0.00 H new ATOM 0 HG13 ILE A 6 56.916 9.720 -5.587 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.552 8.676 -3.203 1.00 0.00 H new ATOM 0 HG22 ILE A 6 58.554 8.785 -1.733 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.283 7.466 -2.896 1.00 0.00 H new ATOM 0 HD11 ILE A 6 58.951 8.776 -6.648 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.391 10.038 -5.474 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.582 8.321 -5.048 1.00 0.00 H new ATOM 97 N LYS A 7 55.556 11.181 -4.183 1.00 0.00 N ATOM 98 CA LYS A 7 54.580 12.185 -4.625 1.00 0.00 C ATOM 99 C LYS A 7 53.784 12.442 -3.357 1.00 0.00 C ATOM 100 O LYS A 7 52.588 12.733 -3.332 1.00 0.00 O ATOM 101 CB LYS A 7 53.669 11.682 -5.758 1.00 0.00 C ATOM 102 CG LYS A 7 54.492 11.083 -6.908 1.00 0.00 C ATOM 103 CD LYS A 7 55.658 12.014 -7.275 1.00 0.00 C ATOM 104 CE LYS A 7 56.251 11.592 -8.622 1.00 0.00 C ATOM 105 NZ LYS A 7 55.291 11.923 -9.712 1.00 0.00 N ATOM 0 H LYS A 7 56.535 11.411 -4.355 1.00 0.00 H new ATOM 0 HA LYS A 7 55.055 13.071 -5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 7 52.982 10.930 -5.369 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.062 12.506 -6.133 1.00 0.00 H new ATOM 0 HG2 LYS A 7 54.877 10.105 -6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.854 10.929 -7.778 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.310 13.046 -7.327 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.425 11.975 -6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 7 57.199 12.103 -8.790 1.00 0.00 H new ATOM 0 HE3 LYS A 7 56.461 10.522 -8.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 55.802 11.994 -10.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 54.571 11.175 -9.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.828 12.831 -9.503 1.00 0.00 H new ATOM 119 N GLY A 8 54.552 12.160 -2.313 1.00 0.00 N ATOM 120 CA GLY A 8 54.152 12.144 -0.945 1.00 0.00 C ATOM 121 C GLY A 8 52.720 11.679 -0.777 1.00 0.00 C ATOM 122 O GLY A 8 51.794 12.486 -0.689 1.00 0.00 O ATOM 0 H GLY A 8 55.537 11.922 -2.427 1.00 0.00 H new ATOM 0 HA2 GLY A 8 54.815 11.487 -0.381 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.260 13.144 -0.524 1.00 0.00 H new ATOM 126 N ALA A 9 52.553 10.360 -0.757 1.00 0.00 N ATOM 127 CA ALA A 9 51.240 9.753 -0.622 1.00 0.00 C ATOM 128 C ALA A 9 50.325 10.253 -1.727 1.00 0.00 C ATOM 129 O ALA A 9 49.396 11.010 -1.465 1.00 0.00 O ATOM 130 CB ALA A 9 50.647 10.075 0.742 1.00 0.00 C ATOM 0 H ALA A 9 53.318 9.690 -0.833 1.00 0.00 H new ATOM 0 HA ALA A 9 51.340 8.671 -0.708 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.663 9.614 0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.300 9.687 1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.552 11.155 0.852 1.00 0.00 H new ATOM 136 N ILE A 10 50.610 9.828 -2.962 1.00 0.00 N ATOM 137 CA ILE A 10 49.822 10.238 -4.131 1.00 0.00 C ATOM 138 C ILE A 10 50.010 11.744 -4.377 1.00 0.00 C ATOM 139 O ILE A 10 50.636 12.144 -5.359 1.00 0.00 O ATOM 140 CB ILE A 10 48.298 9.855 -3.963 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.039 8.472 -4.592 1.00 0.00 C ATOM 142 CG2 ILE A 10 47.367 10.893 -4.623 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.891 7.412 -3.885 1.00 0.00 C ATOM 0 H ILE A 10 51.383 9.198 -3.179 1.00 0.00 H new ATOM 0 HA ILE A 10 50.182 9.698 -5.007 1.00 0.00 H new ATOM 0 HB ILE A 10 48.080 9.835 -2.895 1.00 0.00 H new ATOM 0 HG12 ILE A 10 46.982 8.217 -4.509 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.279 8.495 -5.655 1.00 0.00 H new ATOM 0 HG21 ILE A 10 46.329 10.591 -4.484 1.00 0.00 H new ATOM 0 HG22 ILE A 10 47.526 11.868 -4.163 1.00 0.00 H new ATOM 0 HG23 ILE A 10 47.588 10.954 -5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 10 48.704 6.436 -4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 10 49.946 7.664 -3.991 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.629 7.381 -2.827 1.00 0.00 H new ATOM 155 N HIS A 11 49.470 12.567 -3.489 1.00 0.00 N ATOM 156 CA HIS A 11 49.580 14.019 -3.615 1.00 0.00 C ATOM 157 C HIS A 11 49.530 14.643 -2.231 1.00 0.00 C ATOM 158 O HIS A 11 49.565 15.865 -2.080 1.00 0.00 O ATOM 159 CB HIS A 11 48.431 14.561 -4.465 1.00 0.00 C ATOM 160 CG HIS A 11 48.587 16.049 -4.628 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.063 16.951 -3.715 1.00 0.00 N ATOM 162 CD2 HIS A 11 49.206 16.807 -5.592 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.374 18.189 -4.144 1.00 0.00 C ATOM 164 NE2 HIS A 11 49.070 18.158 -5.284 1.00 0.00 N ATOM 0 H HIS A 11 48.949 12.255 -2.669 1.00 0.00 H new ATOM 0 HA HIS A 11 50.524 14.269 -4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.426 14.076 -5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.476 14.334 -3.992 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.720 16.415 -6.457 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.095 19.096 -3.629 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.425 18.953 -5.815 1.00 0.00 H new ATOM 172 N GLY A 12 49.443 13.779 -1.222 1.00 0.00 N ATOM 173 CA GLY A 12 49.381 14.210 0.172 1.00 0.00 C ATOM 174 C GLY A 12 48.154 13.657 0.868 1.00 0.00 C ATOM 175 O GLY A 12 47.771 14.126 1.941 1.00 0.00 O ATOM 0 H GLY A 12 49.414 12.767 -1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.278 13.881 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.367 15.299 0.217 1.00 0.00 H new ATOM 179 N GLY A 13 47.534 12.657 0.252 1.00 0.00 N ATOM 180 CA GLY A 13 46.347 12.045 0.818 1.00 0.00 C ATOM 181 C GLY A 13 45.216 13.043 0.974 1.00 0.00 C ATOM 182 O GLY A 13 44.742 13.288 2.083 1.00 0.00 O ATOM 0 H GLY A 13 47.836 12.257 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.022 11.224 0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.589 11.615 1.790 1.00 0.00 H new ATOM 186 N ARG A 14 44.781 13.621 -0.144 1.00 0.00 N ATOM 187 CA ARG A 14 43.696 14.597 -0.117 1.00 0.00 C ATOM 188 C ARG A 14 43.096 14.766 -1.512 1.00 0.00 C ATOM 189 O ARG A 14 42.036 15.369 -1.670 1.00 0.00 O ATOM 190 CB ARG A 14 44.222 15.943 0.407 1.00 0.00 C ATOM 191 CG ARG A 14 43.059 16.844 0.872 1.00 0.00 C ATOM 192 CD ARG A 14 42.370 16.269 2.128 1.00 0.00 C ATOM 193 NE ARG A 14 41.833 17.392 2.948 1.00 0.00 N ATOM 194 CZ ARG A 14 40.815 18.085 2.518 1.00 0.00 C ATOM 195 NH1 ARG A 14 40.939 19.368 2.315 1.00 0.00 N ATOM 196 NH2 ARG A 14 39.674 17.496 2.290 1.00 0.00 N ATOM 0 H ARG A 14 45.160 13.432 -1.072 1.00 0.00 H new ATOM 0 HA ARG A 14 42.913 14.238 0.551 1.00 0.00 H new ATOM 0 HB2 ARG A 14 44.909 15.772 1.236 1.00 0.00 H new ATOM 0 HB3 ARG A 14 44.787 16.447 -0.377 1.00 0.00 H new ATOM 0 HG2 ARG A 14 43.435 17.844 1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.330 16.943 0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 14 41.563 15.595 1.839 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.080 15.684 2.712 1.00 0.00 H new ATOM 0 HE ARG A 14 42.262 17.619 3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 14 41.832 19.829 2.493 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.143 19.910 1.979 1.00 0.00 H new ATOM 0 HH21 ARG A 14 39.577 16.493 2.448 1.00 0.00 H new ATOM 0 HH22 ARG A 14 38.878 18.038 1.954 1.00 0.00 H new ATOM 210 N PHE A 15 43.769 14.211 -2.519 1.00 0.00 N ATOM 211 CA PHE A 15 43.279 14.286 -3.898 1.00 0.00 C ATOM 212 C PHE A 15 42.309 13.137 -4.144 1.00 0.00 C ATOM 213 O PHE A 15 41.305 13.284 -4.841 1.00 0.00 O ATOM 214 CB PHE A 15 44.451 14.194 -4.881 1.00 0.00 C ATOM 215 CG PHE A 15 43.975 14.550 -6.275 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.880 13.555 -7.275 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.622 15.884 -6.574 1.00 0.00 C ATOM 218 CE1 PHE A 15 43.433 13.895 -8.570 1.00 0.00 C ATOM 219 CE2 PHE A 15 43.176 16.224 -7.870 1.00 0.00 C ATOM 220 CZ PHE A 15 43.080 15.230 -8.868 1.00 0.00 C ATOM 0 H PHE A 15 44.649 13.707 -2.409 1.00 0.00 H new ATOM 0 HA PHE A 15 42.770 15.238 -4.050 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.249 14.870 -4.575 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.866 13.186 -4.874 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.150 12.534 -7.048 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.693 16.645 -5.811 1.00 0.00 H new ATOM 0 HE1 PHE A 15 43.361 13.134 -9.333 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.908 17.245 -8.098 1.00 0.00 H new ATOM 0 HZ PHE A 15 42.737 15.490 -9.859 1.00 0.00 H new ATOM 230 N ILE A 16 42.619 12.001 -3.530 1.00 0.00 N ATOM 231 CA ILE A 16 41.790 10.805 -3.627 1.00 0.00 C ATOM 232 C ILE A 16 42.058 9.935 -2.404 1.00 0.00 C ATOM 233 O ILE A 16 42.585 8.829 -2.508 1.00 0.00 O ATOM 234 CB ILE A 16 42.099 9.995 -4.909 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.622 9.904 -5.099 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.475 10.684 -6.131 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.957 8.992 -6.289 1.00 0.00 C ATOM 0 H ILE A 16 43.451 11.883 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 16 40.744 11.109 -3.672 1.00 0.00 H new ATOM 0 HB ILE A 16 41.678 8.995 -4.809 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.034 10.899 -5.267 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.086 9.516 -4.192 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.698 10.106 -7.028 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.395 10.748 -6.000 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.888 11.687 -6.234 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.039 8.937 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.561 7.993 -6.105 1.00 0.00 H new ATOM 0 HD13 ILE A 16 43.509 9.398 -7.196 1.00 0.00 H new ATOM 249 N HIS A 17 41.695 10.462 -1.237 1.00 0.00 N ATOM 250 CA HIS A 17 41.904 9.758 0.024 1.00 0.00 C ATOM 251 C HIS A 17 40.858 10.194 1.036 1.00 0.00 C ATOM 252 O HIS A 17 40.534 9.454 1.965 1.00 0.00 O ATOM 253 CB HIS A 17 43.302 10.064 0.564 1.00 0.00 C ATOM 254 CG HIS A 17 43.581 9.196 1.762 1.00 0.00 C ATOM 255 ND1 HIS A 17 43.289 9.605 3.053 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.127 7.941 1.878 1.00 0.00 C ATOM 257 CE1 HIS A 17 43.658 8.614 3.885 1.00 0.00 C ATOM 258 NE2 HIS A 17 44.174 7.576 3.220 1.00 0.00 N ATOM 0 H HIS A 17 41.254 11.376 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 17 41.813 8.685 -0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.049 9.885 -0.209 1.00 0.00 H new ATOM 0 HB3 HIS A 17 43.374 11.116 0.840 1.00 0.00 H new ATOM 0 HD2 HIS A 17 44.468 7.331 1.054 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.550 8.653 4.959 1.00 0.00 H new ATOM 0 HE2 HIS A 17 44.527 6.703 3.612 1.00 0.00 H new ATOM 266 N GLY A 18 40.304 11.390 0.836 1.00 0.00 N ATOM 267 CA GLY A 18 39.273 11.884 1.722 1.00 0.00 C ATOM 268 C GLY A 18 38.167 10.876 1.812 1.00 0.00 C ATOM 269 O GLY A 18 37.786 10.423 2.892 1.00 0.00 O ATOM 0 H GLY A 18 40.554 12.022 0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 18 39.689 12.073 2.712 1.00 0.00 H new ATOM 0 HA3 GLY A 18 38.885 12.833 1.353 1.00 0.00 H new ATOM 273 N MET A 19 37.684 10.523 0.637 1.00 0.00 N ATOM 274 CA MET A 19 36.620 9.548 0.484 1.00 0.00 C ATOM 275 C MET A 19 36.368 9.339 -0.962 1.00 0.00 C ATOM 276 O MET A 19 35.268 8.958 -1.360 1.00 0.00 O ATOM 277 CB MET A 19 35.328 10.015 1.200 1.00 0.00 C ATOM 278 CG MET A 19 34.418 8.814 1.509 1.00 0.00 C ATOM 279 SD MET A 19 35.023 7.968 2.990 1.00 0.00 S ATOM 280 CE MET A 19 33.742 6.691 3.061 1.00 0.00 C ATOM 0 H MET A 19 38.021 10.907 -0.246 1.00 0.00 H new ATOM 0 HA MET A 19 36.926 8.608 0.944 1.00 0.00 H new ATOM 0 HB2 MET A 19 35.584 10.532 2.125 1.00 0.00 H new ATOM 0 HB3 MET A 19 34.796 10.730 0.573 1.00 0.00 H new ATOM 0 HG2 MET A 19 33.393 9.150 1.662 1.00 0.00 H new ATOM 0 HG3 MET A 19 34.405 8.126 0.663 1.00 0.00 H new ATOM 0 HE1 MET A 19 33.923 6.042 3.918 1.00 0.00 H new ATOM 0 HE2 MET A 19 32.764 7.162 3.162 1.00 0.00 H new ATOM 0 HE3 MET A 19 33.767 6.099 2.146 1.00 0.00 H new ATOM 290 N ILE A 20 37.354 9.719 -1.773 1.00 0.00 N ATOM 291 CA ILE A 20 37.159 9.694 -3.200 1.00 0.00 C ATOM 292 C ILE A 20 36.021 10.677 -3.455 1.00 0.00 C ATOM 293 O ILE A 20 35.670 10.983 -4.594 1.00 0.00 O ATOM 294 CB ILE A 20 36.780 8.286 -3.733 1.00 0.00 C ATOM 295 CG1 ILE A 20 37.728 7.224 -3.126 1.00 0.00 C ATOM 296 CG2 ILE A 20 36.851 8.268 -5.275 1.00 0.00 C ATOM 297 CD1 ILE A 20 39.199 7.653 -3.241 1.00 0.00 C ATOM 0 H ILE A 20 38.272 10.039 -1.465 1.00 0.00 H new ATOM 0 HA ILE A 20 38.081 9.958 -3.718 1.00 0.00 H new ATOM 0 HB ILE A 20 35.759 8.049 -3.435 1.00 0.00 H new ATOM 0 HG12 ILE A 20 37.475 7.065 -2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.584 6.272 -3.637 1.00 0.00 H new ATOM 0 HG21 ILE A 20 36.584 7.276 -5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.156 9.003 -5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.864 8.512 -5.595 1.00 0.00 H new ATOM 0 HD11 ILE A 20 39.837 6.884 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 20 39.458 7.787 -4.291 1.00 0.00 H new ATOM 0 HD13 ILE A 20 39.347 8.592 -2.708 1.00 0.00 H new ATOM 309 N GLN A 21 35.445 11.164 -2.325 1.00 0.00 N ATOM 310 CA GLN A 21 34.333 12.118 -2.368 1.00 0.00 C ATOM 311 C GLN A 21 34.562 13.284 -1.402 1.00 0.00 C ATOM 312 O GLN A 21 33.929 14.331 -1.541 1.00 0.00 O ATOM 313 CB GLN A 21 33.023 11.405 -2.012 1.00 0.00 C ATOM 314 CG GLN A 21 31.845 12.368 -2.184 1.00 0.00 C ATOM 315 CD GLN A 21 30.532 11.590 -2.080 1.00 0.00 C ATOM 316 OE1 GLN A 21 30.284 10.686 -2.853 1.00 0.00 O ATOM 317 NE2 GLN A 21 29.674 11.904 -1.148 1.00 0.00 N ATOM 0 H GLN A 21 35.739 10.906 -1.383 1.00 0.00 H new ATOM 0 HA GLN A 21 34.272 12.520 -3.379 1.00 0.00 H new ATOM 0 HB2 GLN A 21 32.888 10.533 -2.651 1.00 0.00 H new ATOM 0 HB3 GLN A 21 33.062 11.044 -0.984 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.882 13.145 -1.420 1.00 0.00 H new ATOM 0 HG3 GLN A 21 31.908 12.868 -3.150 1.00 0.00 H new ATOM 0 HE21 GLN A 21 29.881 12.663 -0.499 1.00 0.00 H new ATOM 0 HE22 GLN A 21 28.796 11.391 -1.069 1.00 0.00 H new ATOM 326 N ASN A 22 35.479 13.120 -0.432 1.00 0.00 N ATOM 327 CA ASN A 22 35.778 14.191 0.525 1.00 0.00 C ATOM 328 C ASN A 22 37.139 14.783 0.198 1.00 0.00 C ATOM 329 O ASN A 22 37.520 15.833 0.715 1.00 0.00 O ATOM 330 CB ASN A 22 35.778 13.641 1.955 1.00 0.00 C ATOM 331 CG ASN A 22 35.863 14.801 2.949 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.939 15.184 3.364 1.00 0.00 O ATOM 333 ND2 ASN A 22 34.766 15.382 3.350 1.00 0.00 N ATOM 0 H ASN A 22 36.018 12.265 -0.294 1.00 0.00 H new ATOM 0 HA ASN A 22 35.013 14.964 0.452 1.00 0.00 H new ATOM 0 HB2 ASN A 22 34.872 13.062 2.133 1.00 0.00 H new ATOM 0 HB3 ASN A 22 36.621 12.965 2.096 1.00 0.00 H new ATOM 0 HD21 ASN A 22 34.812 16.157 4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 22 33.862 15.061 3.002 1.00 0.00 H new ATOM 340 N HIS A 23 37.860 14.091 -0.682 1.00 0.00 N ATOM 341 CA HIS A 23 39.187 14.530 -1.115 1.00 0.00 C ATOM 342 C HIS A 23 39.236 16.051 -1.289 1.00 0.00 C ATOM 343 O HIS A 23 39.521 16.784 -0.343 1.00 0.00 O ATOM 344 CB HIS A 23 39.538 13.837 -2.443 1.00 0.00 C ATOM 345 CG HIS A 23 38.322 13.797 -3.328 1.00 0.00 C ATOM 346 ND1 HIS A 23 37.205 14.580 -3.084 1.00 0.00 N ATOM 347 CD2 HIS A 23 38.034 13.072 -4.458 1.00 0.00 C ATOM 348 CE1 HIS A 23 36.304 14.310 -4.048 1.00 0.00 C ATOM 349 NE2 HIS A 23 36.759 13.399 -4.911 1.00 0.00 N ATOM 0 H HIS A 23 37.547 13.220 -1.111 1.00 0.00 H new ATOM 0 HA HIS A 23 39.914 14.257 -0.350 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.346 14.372 -2.942 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.896 12.825 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.696 12.357 -4.924 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.331 14.774 -4.115 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.276 13.023 -5.727 1.00 0.00 H new ATOM 357 N HIS A 24 38.959 16.515 -2.504 1.00 0.00 N ATOM 358 CA HIS A 24 38.975 17.946 -2.785 1.00 0.00 C ATOM 359 C HIS A 24 38.103 18.698 -1.786 1.00 0.00 C ATOM 360 O HIS A 24 36.877 18.591 -1.814 1.00 0.00 O ATOM 361 CB HIS A 24 38.469 18.205 -4.205 1.00 0.00 C ATOM 362 CG HIS A 24 39.243 17.357 -5.175 1.00 0.00 C ATOM 363 ND1 HIS A 24 38.619 16.580 -6.139 1.00 0.00 N ATOM 364 CD2 HIS A 24 40.591 17.153 -5.344 1.00 0.00 C ATOM 365 CE1 HIS A 24 39.581 15.950 -6.837 1.00 0.00 C ATOM 366 NE2 HIS A 24 40.801 16.264 -6.393 1.00 0.00 N ATOM 0 H HIS A 24 38.723 15.927 -3.303 1.00 0.00 H new ATOM 0 HA HIS A 24 40.001 18.304 -2.695 1.00 0.00 H new ATOM 0 HB2 HIS A 24 37.406 17.974 -4.271 1.00 0.00 H new ATOM 0 HB3 HIS A 24 38.582 19.260 -4.456 1.00 0.00 H new ATOM 0 HD2 HIS A 24 41.369 17.613 -4.753 1.00 0.00 H new ATOM 0 HE1 HIS A 24 39.390 15.273 -7.656 1.00 0.00 H new ATOM 0 HE2 HIS A 24 41.695 15.925 -6.747 1.00 0.00 H new TER 374 HIS A 24