USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 Set 1.1: A 23 HIS : no HD1:sc= -0.809 X(o=-3.6,f=-3.6) USER MOD Set 1.2: A 24 HIS : no HE2:sc= -2.77! C(o=-3.6!,f=-5.9!) USER MOD Single : A 1 PHE N :NH3+ -145:sc= 1.43 (180deg=0.26) USER MOD Single : A 7 LYS NZ :NH3+ -124:sc= -1.43 (180deg=-4.05!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.164 F(o=-0.89,f=-0.16) USER MOD Single : A 17 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-5.4!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc=-0.00451 K(o=-0.0045,f=-2!) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.991 F(o=-2.6!,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 57.446 2.435 -12.753 1.00 0.00 N ATOM 2 CA PHE A 1 57.542 2.069 -11.344 1.00 0.00 C ATOM 3 C PHE A 1 57.734 3.311 -10.480 1.00 0.00 C ATOM 4 O PHE A 1 58.737 4.014 -10.602 1.00 0.00 O ATOM 5 CB PHE A 1 58.715 1.110 -11.132 1.00 0.00 C ATOM 6 CG PHE A 1 59.977 1.724 -11.690 1.00 0.00 C ATOM 7 CD1 PHE A 1 60.274 1.598 -13.065 1.00 0.00 C ATOM 8 CD2 PHE A 1 60.861 2.425 -10.840 1.00 0.00 C ATOM 9 CE1 PHE A 1 61.452 2.173 -13.589 1.00 0.00 C ATOM 10 CE2 PHE A 1 62.039 2.999 -11.364 1.00 0.00 C ATOM 11 CZ PHE A 1 62.335 2.873 -12.739 1.00 0.00 C ATOM 0 H1 PHE A 1 56.777 1.799 -13.232 1.00 0.00 H new ATOM 0 H2 PHE A 1 57.110 3.416 -12.835 1.00 0.00 H new ATOM 0 H3 PHE A 1 58.382 2.352 -13.198 1.00 0.00 H new ATOM 0 HA PHE A 1 56.614 1.577 -11.052 1.00 0.00 H new ATOM 0 HB2 PHE A 1 58.839 0.900 -10.070 1.00 0.00 H new ATOM 0 HB3 PHE A 1 58.513 0.158 -11.623 1.00 0.00 H new ATOM 0 HD1 PHE A 1 59.600 1.061 -13.716 1.00 0.00 H new ATOM 0 HD2 PHE A 1 60.635 2.522 -9.788 1.00 0.00 H new ATOM 0 HE1 PHE A 1 61.678 2.077 -14.641 1.00 0.00 H new ATOM 0 HE2 PHE A 1 62.714 3.535 -10.713 1.00 0.00 H new ATOM 0 HZ PHE A 1 63.237 3.312 -13.140 1.00 0.00 H new ATOM 23 N LEU A 2 56.768 3.573 -9.607 1.00 0.00 N ATOM 24 CA LEU A 2 56.843 4.734 -8.726 1.00 0.00 C ATOM 25 C LEU A 2 57.918 4.528 -7.662 1.00 0.00 C ATOM 26 O LEU A 2 58.195 5.423 -6.864 1.00 0.00 O ATOM 27 CB LEU A 2 55.484 4.970 -8.053 1.00 0.00 C ATOM 28 CG LEU A 2 54.357 4.808 -9.079 1.00 0.00 C ATOM 29 CD1 LEU A 2 53.018 5.136 -8.413 1.00 0.00 C ATOM 30 CD2 LEU A 2 54.587 5.754 -10.267 1.00 0.00 C ATOM 0 H LEU A 2 55.930 3.003 -9.490 1.00 0.00 H new ATOM 0 HA LEU A 2 57.105 5.607 -9.324 1.00 0.00 H new ATOM 0 HB2 LEU A 2 55.346 4.263 -7.235 1.00 0.00 H new ATOM 0 HB3 LEU A 2 55.452 5.970 -7.620 1.00 0.00 H new ATOM 0 HG LEU A 2 54.345 3.780 -9.442 1.00 0.00 H new ATOM 0 HD11 LEU A 2 52.213 5.022 -9.139 1.00 0.00 H new ATOM 0 HD12 LEU A 2 52.851 4.457 -7.577 1.00 0.00 H new ATOM 0 HD13 LEU A 2 53.035 6.163 -8.048 1.00 0.00 H new ATOM 0 HD21 LEU A 2 53.781 5.632 -10.991 1.00 0.00 H new ATOM 0 HD22 LEU A 2 54.604 6.785 -9.913 1.00 0.00 H new ATOM 0 HD23 LEU A 2 55.540 5.518 -10.741 1.00 0.00 H new ATOM 42 N GLY A 3 58.519 3.341 -7.657 1.00 0.00 N ATOM 43 CA GLY A 3 59.559 3.024 -6.692 1.00 0.00 C ATOM 44 C GLY A 3 58.985 2.693 -5.329 1.00 0.00 C ATOM 45 O GLY A 3 59.293 1.648 -4.753 1.00 0.00 O ATOM 0 H GLY A 3 58.302 2.587 -8.309 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.144 2.179 -7.054 1.00 0.00 H new ATOM 0 HA3 GLY A 3 60.241 3.869 -6.603 1.00 0.00 H new ATOM 49 N ALA A 4 58.147 3.584 -4.812 1.00 0.00 N ATOM 50 CA ALA A 4 57.533 3.374 -3.507 1.00 0.00 C ATOM 51 C ALA A 4 56.421 4.391 -3.269 1.00 0.00 C ATOM 52 O ALA A 4 56.287 5.363 -4.013 1.00 0.00 O ATOM 53 CB ALA A 4 58.586 3.492 -2.415 1.00 0.00 C ATOM 0 H ALA A 4 57.879 4.453 -5.273 1.00 0.00 H new ATOM 0 HA ALA A 4 57.100 2.374 -3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 4 58.121 3.334 -1.442 1.00 0.00 H new ATOM 0 HB2 ALA A 4 59.360 2.741 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 4 59.033 4.486 -2.446 1.00 0.00 H new ATOM 59 N LEU A 5 55.626 4.161 -2.229 1.00 0.00 N ATOM 60 CA LEU A 5 54.527 5.065 -1.903 1.00 0.00 C ATOM 61 C LEU A 5 55.070 6.353 -1.285 1.00 0.00 C ATOM 62 O LEU A 5 55.301 6.424 -0.079 1.00 0.00 O ATOM 63 CB LEU A 5 53.563 4.381 -0.920 1.00 0.00 C ATOM 64 CG LEU A 5 52.678 3.367 -1.661 1.00 0.00 C ATOM 65 CD1 LEU A 5 53.551 2.323 -2.373 1.00 0.00 C ATOM 66 CD2 LEU A 5 51.760 2.672 -0.650 1.00 0.00 C ATOM 0 H LEU A 5 55.720 3.363 -1.601 1.00 0.00 H new ATOM 0 HA LEU A 5 53.990 5.312 -2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 5 54.129 3.876 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.939 5.129 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 5 52.078 3.888 -2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 5 52.913 1.610 -2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 5 54.201 2.822 -3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 5 54.160 1.796 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 5 51.128 1.950 -1.168 1.00 0.00 H new ATOM 0 HD22 LEU A 5 52.365 2.156 0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 5 51.133 3.415 -0.157 1.00 0.00 H new ATOM 78 N ILE A 6 55.268 7.368 -2.124 1.00 0.00 N ATOM 79 CA ILE A 6 55.784 8.655 -1.657 1.00 0.00 C ATOM 80 C ILE A 6 55.247 9.778 -2.507 1.00 0.00 C ATOM 81 O ILE A 6 54.068 9.763 -2.861 1.00 0.00 O ATOM 82 CB ILE A 6 57.326 8.676 -1.644 1.00 0.00 C ATOM 83 CG1 ILE A 6 57.845 8.386 -3.059 1.00 0.00 C ATOM 84 CG2 ILE A 6 57.843 7.607 -0.676 1.00 0.00 C ATOM 85 CD1 ILE A 6 59.379 8.340 -3.061 1.00 0.00 C ATOM 0 H ILE A 6 55.080 7.326 -3.126 1.00 0.00 H new ATOM 0 HA ILE A 6 55.443 8.797 -0.632 1.00 0.00 H new ATOM 0 HB ILE A 6 57.679 9.655 -1.319 1.00 0.00 H new ATOM 0 HG12 ILE A 6 57.445 7.436 -3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 6 57.496 9.156 -3.747 1.00 0.00 H new ATOM 0 HG21 ILE A 6 58.933 7.621 -0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.469 7.813 0.327 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.496 6.625 -0.999 1.00 0.00 H new ATOM 0 HD11 ILE A 6 59.736 8.134 -4.070 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.772 9.300 -2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 6 59.720 7.554 -2.388 1.00 0.00 H new ATOM 97 N LYS A 7 56.039 10.853 -2.690 1.00 0.00 N ATOM 98 CA LYS A 7 55.479 12.047 -3.324 1.00 0.00 C ATOM 99 C LYS A 7 54.274 12.342 -2.442 1.00 0.00 C ATOM 100 O LYS A 7 53.225 12.848 -2.840 1.00 0.00 O ATOM 101 CB LYS A 7 55.073 11.792 -4.779 1.00 0.00 C ATOM 102 CG LYS A 7 54.792 13.126 -5.476 1.00 0.00 C ATOM 103 CD LYS A 7 54.550 12.883 -6.967 1.00 0.00 C ATOM 104 CE LYS A 7 54.039 14.170 -7.619 1.00 0.00 C ATOM 105 NZ LYS A 7 52.755 14.573 -6.981 1.00 0.00 N ATOM 0 H LYS A 7 57.021 10.915 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 7 56.186 12.874 -3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 7 55.867 11.258 -5.300 1.00 0.00 H new ATOM 0 HB3 LYS A 7 54.187 11.158 -4.814 1.00 0.00 H new ATOM 0 HG2 LYS A 7 53.921 13.605 -5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 7 55.634 13.804 -5.339 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.474 12.561 -7.448 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.824 12.081 -7.102 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.777 14.964 -7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.894 14.016 -8.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 52.019 14.664 -7.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 52.470 13.851 -6.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 52.879 15.486 -6.499 1.00 0.00 H new ATOM 119 N GLY A 8 54.509 11.840 -1.234 1.00 0.00 N ATOM 120 CA GLY A 8 53.597 11.787 -0.142 1.00 0.00 C ATOM 121 C GLY A 8 52.167 11.590 -0.595 1.00 0.00 C ATOM 122 O GLY A 8 51.428 12.549 -0.808 1.00 0.00 O ATOM 0 H GLY A 8 55.414 11.435 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 8 53.880 10.972 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 8 53.669 12.710 0.434 1.00 0.00 H new ATOM 126 N ALA A 9 51.794 10.321 -0.753 1.00 0.00 N ATOM 127 CA ALA A 9 50.456 9.946 -1.194 1.00 0.00 C ATOM 128 C ALA A 9 49.966 10.893 -2.279 1.00 0.00 C ATOM 129 O ALA A 9 48.842 11.384 -2.213 1.00 0.00 O ATOM 130 CB ALA A 9 49.497 9.959 -0.015 1.00 0.00 C ATOM 0 H ALA A 9 52.411 9.527 -0.579 1.00 0.00 H new ATOM 0 HA ALA A 9 50.496 8.938 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.500 9.678 -0.354 1.00 0.00 H new ATOM 0 HB2 ALA A 9 49.838 9.249 0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.465 10.959 0.417 1.00 0.00 H new ATOM 136 N ILE A 10 50.838 11.149 -3.261 1.00 0.00 N ATOM 137 CA ILE A 10 50.531 12.057 -4.373 1.00 0.00 C ATOM 138 C ILE A 10 49.698 13.245 -3.883 1.00 0.00 C ATOM 139 O ILE A 10 50.245 14.229 -3.383 1.00 0.00 O ATOM 140 CB ILE A 10 49.784 11.319 -5.536 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.905 10.192 -4.962 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.799 10.706 -6.519 1.00 0.00 C ATOM 143 CD1 ILE A 10 48.137 9.480 -6.093 1.00 0.00 C ATOM 0 H ILE A 10 51.770 10.736 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 10 51.480 12.424 -4.765 1.00 0.00 H new ATOM 0 HB ILE A 10 49.162 12.044 -6.061 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.527 9.474 -4.428 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.201 10.604 -4.239 1.00 0.00 H new ATOM 0 HG21 ILE A 10 50.266 10.196 -7.322 1.00 0.00 H new ATOM 0 HG22 ILE A 10 51.420 11.496 -6.940 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.430 9.991 -5.991 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.521 8.686 -5.671 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.500 10.199 -6.609 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.846 9.051 -6.800 1.00 0.00 H new ATOM 155 N HIS A 11 48.383 13.150 -4.024 1.00 0.00 N ATOM 156 CA HIS A 11 47.507 14.224 -3.586 1.00 0.00 C ATOM 157 C HIS A 11 47.795 14.608 -2.134 1.00 0.00 C ATOM 158 O HIS A 11 47.253 15.594 -1.634 1.00 0.00 O ATOM 159 CB HIS A 11 46.045 13.798 -3.730 1.00 0.00 C ATOM 160 CG HIS A 11 45.856 12.437 -3.120 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.010 11.977 -1.835 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 45.451 11.342 -3.868 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 45.708 10.620 -1.785 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 45.378 10.288 -3.036 1.00 0.00 N flip ATOM 0 H HIS A 11 47.904 12.348 -4.434 1.00 0.00 H new ATOM 0 HA HIS A 11 47.694 15.094 -4.215 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.394 14.522 -3.239 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.763 13.779 -4.783 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.234 11.337 -4.926 1.00 0.00 H new ATOM 0 HE1 HIS A 11 45.735 9.974 -0.920 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.104 9.349 -3.325 1.00 0.00 H new ATOM 172 N GLY A 12 48.652 13.839 -1.457 1.00 0.00 N ATOM 173 CA GLY A 12 48.980 14.150 -0.078 1.00 0.00 C ATOM 174 C GLY A 12 49.826 15.402 0.012 1.00 0.00 C ATOM 175 O GLY A 12 50.256 15.804 1.094 1.00 0.00 O ATOM 0 H GLY A 12 49.118 13.016 -1.837 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.063 14.285 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.515 13.313 0.369 1.00 0.00 H new ATOM 179 N GLY A 13 50.059 16.020 -1.141 1.00 0.00 N ATOM 180 CA GLY A 13 50.852 17.232 -1.205 1.00 0.00 C ATOM 181 C GLY A 13 50.737 17.901 -2.560 1.00 0.00 C ATOM 182 O GLY A 13 50.931 19.108 -2.683 1.00 0.00 O ATOM 0 H GLY A 13 49.707 15.697 -2.042 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.525 17.923 -0.428 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.897 16.996 -1.002 1.00 0.00 H new ATOM 186 N ARG A 14 50.413 17.112 -3.581 1.00 0.00 N ATOM 187 CA ARG A 14 50.269 17.647 -4.931 1.00 0.00 C ATOM 188 C ARG A 14 48.981 18.469 -5.026 1.00 0.00 C ATOM 189 O ARG A 14 49.001 19.634 -5.418 1.00 0.00 O ATOM 190 CB ARG A 14 50.250 16.485 -5.949 1.00 0.00 C ATOM 191 CG ARG A 14 50.815 16.939 -7.305 1.00 0.00 C ATOM 192 CD ARG A 14 49.984 18.098 -7.861 1.00 0.00 C ATOM 193 NE ARG A 14 50.287 18.275 -9.310 1.00 0.00 N ATOM 194 CZ ARG A 14 49.911 17.370 -10.172 1.00 0.00 C ATOM 195 NH1 ARG A 14 50.804 16.714 -10.861 1.00 0.00 N ATOM 196 NH2 ARG A 14 48.641 17.122 -10.346 1.00 0.00 N ATOM 0 H ARG A 14 50.247 16.109 -3.501 1.00 0.00 H new ATOM 0 HA ARG A 14 51.113 18.298 -5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.837 15.650 -5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 14 49.229 16.124 -6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.854 17.249 -7.189 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.807 16.106 -8.008 1.00 0.00 H new ATOM 0 HD2 ARG A 14 48.922 17.897 -7.722 1.00 0.00 H new ATOM 0 HD3 ARG A 14 50.209 19.015 -7.317 1.00 0.00 H new ATOM 0 HE ARG A 14 50.789 19.104 -9.628 1.00 0.00 H new ATOM 0 HH11 ARG A 14 51.796 16.908 -10.726 1.00 0.00 H new ATOM 0 HH12 ARG A 14 50.510 16.007 -11.535 1.00 0.00 H new ATOM 0 HH21 ARG A 14 47.943 17.636 -9.808 1.00 0.00 H new ATOM 0 HH22 ARG A 14 48.347 16.415 -11.020 1.00 0.00 H new ATOM 210 N PHE A 15 47.862 17.850 -4.650 1.00 0.00 N ATOM 211 CA PHE A 15 46.565 18.522 -4.687 1.00 0.00 C ATOM 212 C PHE A 15 46.673 19.955 -4.166 1.00 0.00 C ATOM 213 O PHE A 15 46.608 20.192 -2.959 1.00 0.00 O ATOM 214 CB PHE A 15 45.558 17.742 -3.838 1.00 0.00 C ATOM 215 CG PHE A 15 44.174 18.327 -4.025 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.561 19.055 -2.979 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.494 18.143 -5.248 1.00 0.00 C ATOM 218 CE1 PHE A 15 42.269 19.595 -3.159 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.203 18.685 -5.428 1.00 0.00 C ATOM 220 CZ PHE A 15 41.590 19.411 -4.382 1.00 0.00 C ATOM 0 H PHE A 15 47.828 16.886 -4.317 1.00 0.00 H new ATOM 0 HA PHE A 15 46.227 18.558 -5.723 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.561 16.691 -4.126 1.00 0.00 H new ATOM 0 HB3 PHE A 15 45.843 17.785 -2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 15 44.081 19.198 -2.043 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.962 17.587 -6.047 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.800 20.150 -2.360 1.00 0.00 H new ATOM 0 HE2 PHE A 15 41.684 18.545 -6.365 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.602 19.825 -4.519 1.00 0.00 H new ATOM 230 N ILE A 16 46.835 20.901 -5.095 1.00 0.00 N ATOM 231 CA ILE A 16 46.954 22.326 -4.757 1.00 0.00 C ATOM 232 C ILE A 16 47.694 22.541 -3.432 1.00 0.00 C ATOM 233 O ILE A 16 47.179 23.176 -2.513 1.00 0.00 O ATOM 234 CB ILE A 16 45.565 23.004 -4.682 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.641 22.218 -3.731 1.00 0.00 C ATOM 236 CG2 ILE A 16 44.934 23.048 -6.083 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.343 23.000 -3.486 1.00 0.00 C ATOM 0 H ILE A 16 46.887 20.706 -6.095 1.00 0.00 H new ATOM 0 HA ILE A 16 47.535 22.785 -5.557 1.00 0.00 H new ATOM 0 HB ILE A 16 45.689 24.019 -4.304 1.00 0.00 H new ATOM 0 HG12 ILE A 16 44.411 21.243 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 16 45.150 22.038 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.956 23.526 -6.027 1.00 0.00 H new ATOM 0 HG22 ILE A 16 45.578 23.617 -6.754 1.00 0.00 H new ATOM 0 HG23 ILE A 16 44.820 22.033 -6.463 1.00 0.00 H new ATOM 0 HD11 ILE A 16 42.699 22.434 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.579 23.965 -3.037 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.828 23.157 -4.434 1.00 0.00 H new ATOM 249 N HIS A 17 48.914 22.015 -3.357 1.00 0.00 N ATOM 250 CA HIS A 17 49.733 22.151 -2.153 1.00 0.00 C ATOM 251 C HIS A 17 51.192 21.872 -2.492 1.00 0.00 C ATOM 252 O HIS A 17 52.098 22.182 -1.718 1.00 0.00 O ATOM 253 CB HIS A 17 49.260 21.168 -1.074 1.00 0.00 C ATOM 254 CG HIS A 17 47.936 21.618 -0.517 1.00 0.00 C ATOM 255 ND1 HIS A 17 47.723 22.915 -0.074 1.00 0.00 N ATOM 256 CD2 HIS A 17 46.748 20.957 -0.326 1.00 0.00 C ATOM 257 CE1 HIS A 17 46.451 22.991 0.358 1.00 0.00 C ATOM 258 NE2 HIS A 17 45.811 21.825 0.227 1.00 0.00 N ATOM 0 H HIS A 17 49.357 21.492 -4.112 1.00 0.00 H new ATOM 0 HA HIS A 17 49.634 23.168 -1.773 1.00 0.00 H new ATOM 0 HB2 HIS A 17 49.166 20.168 -1.497 1.00 0.00 H new ATOM 0 HB3 HIS A 17 49.999 21.108 -0.275 1.00 0.00 H new ATOM 0 HD2 HIS A 17 46.568 19.920 -0.568 1.00 0.00 H new ATOM 0 HE1 HIS A 17 46.001 23.886 0.762 1.00 0.00 H new ATOM 0 HE2 HIS A 17 44.845 21.616 0.478 1.00 0.00 H new ATOM 266 N GLY A 18 51.404 21.285 -3.667 1.00 0.00 N ATOM 267 CA GLY A 18 52.738 20.955 -4.147 1.00 0.00 C ATOM 268 C GLY A 18 52.847 21.228 -5.631 1.00 0.00 C ATOM 269 O GLY A 18 53.280 20.370 -6.398 1.00 0.00 O ATOM 0 H GLY A 18 50.656 21.026 -4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 18 53.481 21.542 -3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 18 52.954 19.906 -3.947 1.00 0.00 H new ATOM 273 N MET A 19 52.426 22.437 -6.010 1.00 0.00 N ATOM 274 CA MET A 19 52.429 22.892 -7.405 1.00 0.00 C ATOM 275 C MET A 19 51.900 24.301 -7.445 1.00 0.00 C ATOM 276 O MET A 19 52.596 25.228 -7.846 1.00 0.00 O ATOM 277 CB MET A 19 51.545 22.008 -8.177 1.00 0.00 C ATOM 278 CG MET A 19 51.434 22.469 -9.635 1.00 0.00 C ATOM 279 SD MET A 19 50.653 21.167 -10.620 1.00 0.00 S ATOM 280 CE MET A 19 48.935 21.618 -10.277 1.00 0.00 C ATOM 0 H MET A 19 52.071 23.133 -5.354 1.00 0.00 H new ATOM 0 HA MET A 19 53.435 22.867 -7.825 1.00 0.00 H new ATOM 0 HB2 MET A 19 51.928 20.988 -8.144 1.00 0.00 H new ATOM 0 HB3 MET A 19 50.555 21.992 -7.722 1.00 0.00 H new ATOM 0 HG2 MET A 19 50.848 23.386 -9.694 1.00 0.00 H new ATOM 0 HG3 MET A 19 52.423 22.697 -10.032 1.00 0.00 H new ATOM 0 HE1 MET A 19 48.268 20.931 -10.797 1.00 0.00 H new ATOM 0 HE2 MET A 19 48.751 21.561 -9.204 1.00 0.00 H new ATOM 0 HE3 MET A 19 48.750 22.635 -10.623 1.00 0.00 H new ATOM 290 N ILE A 20 50.698 24.490 -6.892 1.00 0.00 N ATOM 291 CA ILE A 20 50.199 25.843 -6.751 1.00 0.00 C ATOM 292 C ILE A 20 51.162 26.464 -5.744 1.00 0.00 C ATOM 293 O ILE A 20 51.218 27.675 -5.532 1.00 0.00 O ATOM 294 CB ILE A 20 48.736 25.870 -6.226 1.00 0.00 C ATOM 295 CG1 ILE A 20 47.768 25.642 -7.400 1.00 0.00 C ATOM 296 CG2 ILE A 20 48.423 27.227 -5.577 1.00 0.00 C ATOM 297 CD1 ILE A 20 48.201 24.419 -8.220 1.00 0.00 C ATOM 0 H ILE A 20 50.082 23.752 -6.551 1.00 0.00 H new ATOM 0 HA ILE A 20 50.163 26.379 -7.699 1.00 0.00 H new ATOM 0 HB ILE A 20 48.617 25.083 -5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 20 46.756 25.495 -7.022 1.00 0.00 H new ATOM 0 HG13 ILE A 20 47.745 26.526 -8.038 1.00 0.00 H new ATOM 0 HG21 ILE A 20 47.395 27.229 -5.215 1.00 0.00 H new ATOM 0 HG22 ILE A 20 49.102 27.396 -4.741 1.00 0.00 H new ATOM 0 HG23 ILE A 20 48.550 28.020 -6.314 1.00 0.00 H new ATOM 0 HD11 ILE A 20 47.506 24.271 -9.047 1.00 0.00 H new ATOM 0 HD12 ILE A 20 49.204 24.582 -8.614 1.00 0.00 H new ATOM 0 HD13 ILE A 20 48.200 23.535 -7.583 1.00 0.00 H new ATOM 309 N GLN A 21 51.966 25.543 -5.182 1.00 0.00 N ATOM 310 CA GLN A 21 53.011 25.831 -4.246 1.00 0.00 C ATOM 311 C GLN A 21 54.336 25.275 -4.793 1.00 0.00 C ATOM 312 O GLN A 21 55.392 25.763 -4.388 1.00 0.00 O ATOM 313 CB GLN A 21 52.699 25.190 -2.893 1.00 0.00 C ATOM 314 CG GLN A 21 51.495 25.890 -2.260 1.00 0.00 C ATOM 315 CD GLN A 21 51.275 25.354 -0.845 1.00 0.00 C ATOM 316 OE1 GLN A 21 52.080 24.597 -0.338 1.00 0.00 O ATOM 317 NE2 GLN A 21 50.212 25.715 -0.180 1.00 0.00 N ATOM 0 H GLN A 21 51.884 24.548 -5.390 1.00 0.00 H new ATOM 0 HA GLN A 21 53.090 26.909 -4.109 1.00 0.00 H new ATOM 0 HB2 GLN A 21 52.489 24.128 -3.022 1.00 0.00 H new ATOM 0 HB3 GLN A 21 53.564 25.266 -2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 21 51.662 26.967 -2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 21 50.604 25.722 -2.866 1.00 0.00 H new ATOM 0 HE21 GLN A 21 49.536 26.350 -0.605 1.00 0.00 H new ATOM 0 HE22 GLN A 21 50.057 25.362 0.764 1.00 0.00 H new ATOM 326 N ASN A 22 54.316 24.252 -5.726 1.00 0.00 N ATOM 327 CA ASN A 22 55.607 23.725 -6.258 1.00 0.00 C ATOM 328 C ASN A 22 55.778 24.052 -7.742 1.00 0.00 C ATOM 329 O ASN A 22 56.622 23.465 -8.420 1.00 0.00 O ATOM 330 CB ASN A 22 55.715 22.203 -6.044 1.00 0.00 C ATOM 331 CG ASN A 22 57.184 21.765 -6.110 1.00 0.00 C ATOM 332 OD1 ASN A 22 58.077 22.590 -6.585 1.00 0.00 O flip ATOM 333 ND2 ASN A 22 57.519 20.662 -5.727 1.00 0.00 N flip ATOM 0 H ASN A 22 53.474 23.810 -6.096 1.00 0.00 H new ATOM 0 HA ASN A 22 56.406 24.217 -5.703 1.00 0.00 H new ATOM 0 HB2 ASN A 22 55.290 21.933 -5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 22 55.136 21.679 -6.805 1.00 0.00 H new ATOM 0 HD21 ASN A 22 56.821 20.017 -5.356 1.00 0.00 H new ATOM 0 HD22 ASN A 22 58.498 20.381 -5.777 1.00 0.00 H new ATOM 340 N HIS A 23 54.986 25.001 -8.233 1.00 0.00 N ATOM 341 CA HIS A 23 55.059 25.422 -9.636 1.00 0.00 C ATOM 342 C HIS A 23 55.280 24.236 -10.577 1.00 0.00 C ATOM 343 O HIS A 23 55.763 24.405 -11.697 1.00 0.00 O ATOM 344 CB HIS A 23 56.195 26.430 -9.815 1.00 0.00 C ATOM 345 CG HIS A 23 56.141 27.008 -11.203 1.00 0.00 C ATOM 346 ND1 HIS A 23 55.046 27.723 -11.662 1.00 0.00 N ATOM 347 CD2 HIS A 23 57.037 26.986 -12.243 1.00 0.00 C ATOM 348 CE1 HIS A 23 55.308 28.099 -12.928 1.00 0.00 C ATOM 349 NE2 HIS A 23 56.509 27.675 -13.330 1.00 0.00 N ATOM 0 H HIS A 23 54.284 25.496 -7.682 1.00 0.00 H new ATOM 0 HA HIS A 23 54.104 25.881 -9.892 1.00 0.00 H new ATOM 0 HB2 HIS A 23 56.109 27.226 -9.075 1.00 0.00 H new ATOM 0 HB3 HIS A 23 57.156 25.943 -9.650 1.00 0.00 H new ATOM 0 HD2 HIS A 23 58.005 26.507 -12.221 1.00 0.00 H new ATOM 0 HE1 HIS A 23 54.630 28.673 -13.543 1.00 0.00 H new ATOM 0 HE2 HIS A 23 56.946 27.824 -14.240 1.00 0.00 H new ATOM 357 N HIS A 24 54.927 23.038 -10.118 1.00 0.00 N ATOM 358 CA HIS A 24 55.093 21.832 -10.928 1.00 0.00 C ATOM 359 C HIS A 24 54.171 20.725 -10.428 1.00 0.00 C ATOM 360 O HIS A 24 53.979 19.712 -11.102 1.00 0.00 O ATOM 361 CB HIS A 24 56.546 21.354 -10.864 1.00 0.00 C ATOM 362 CG HIS A 24 57.436 22.349 -11.555 1.00 0.00 C ATOM 363 ND1 HIS A 24 58.162 23.300 -10.857 1.00 0.00 N ATOM 364 CD2 HIS A 24 57.727 22.553 -12.882 1.00 0.00 C ATOM 365 CE1 HIS A 24 58.848 24.028 -11.757 1.00 0.00 C ATOM 366 NE2 HIS A 24 58.619 23.614 -13.006 1.00 0.00 N ATOM 0 H HIS A 24 54.526 22.876 -9.194 1.00 0.00 H new ATOM 0 HA HIS A 24 54.835 22.070 -11.960 1.00 0.00 H new ATOM 0 HB2 HIS A 24 56.855 21.235 -9.825 1.00 0.00 H new ATOM 0 HB3 HIS A 24 56.639 20.377 -11.338 1.00 0.00 H new ATOM 0 HD1 HIS A 24 58.174 23.426 -9.845 1.00 0.00 H new ATOM 0 HD2 HIS A 24 57.325 21.978 -13.703 1.00 0.00 H new ATOM 0 HE1 HIS A 24 59.504 24.847 -11.501 1.00 0.00 H new TER 374 HIS A 24