USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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 7 TYR OH : rot 154:sc= 0.83 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.791 X(o=1.6,f=1.4) USER MOD Single : A 1 PHE N :NH3+ -111:sc= 0.0834 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 95:sc= 1.23 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0.295 X(o=0.29,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0651! X(o=-0.065!,f=-0.032) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0243) USER MOD Single : A 22 GLN : amide:sc= 2.03 K(o=2,f=-0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -4.436 6.202 -0.154 1.00 10.00 N ATOM 2 CA PHE A 1 -3.190 5.901 0.575 1.00 10.00 C ATOM 3 C PHE A 1 -3.478 5.674 2.063 1.00 10.00 C ATOM 4 O PHE A 1 -4.473 6.170 2.584 1.00 10.00 O ATOM 5 CB PHE A 1 -2.162 7.022 0.371 1.00 10.00 C ATOM 6 CG PHE A 1 -0.838 6.803 1.083 1.00 10.00 C ATOM 7 CD1 PHE A 1 0.017 5.765 0.670 1.00 10.00 C ATOM 8 CD2 PHE A 1 -0.509 7.567 2.219 1.00 10.00 C ATOM 9 CE1 PHE A 1 1.188 5.482 1.395 1.00 10.00 C ATOM 10 CE2 PHE A 1 0.672 7.298 2.932 1.00 10.00 C ATOM 11 CZ PHE A 1 1.511 6.245 2.530 1.00 10.00 C ATOM 0 H1 PHE A 1 -4.670 5.409 -0.785 1.00 10.00 H new ATOM 0 H2 PHE A 1 -5.210 6.344 0.526 1.00 10.00 H new ATOM 0 H3 PHE A 1 -4.308 7.066 -0.718 1.00 10.00 H new ATOM 0 HA PHE A 1 -2.765 4.981 0.173 1.00 10.00 H new ATOM 0 HB2 PHE A 1 -1.972 7.133 -0.697 1.00 10.00 H new ATOM 0 HB3 PHE A 1 -2.594 7.961 0.717 1.00 10.00 H new ATOM 0 HD1 PHE A 1 -0.227 5.184 -0.207 1.00 10.00 H new ATOM 0 HD2 PHE A 1 -1.165 8.361 2.543 1.00 10.00 H new ATOM 0 HE1 PHE A 1 1.838 4.679 1.080 1.00 10.00 H new ATOM 0 HE2 PHE A 1 0.935 7.901 3.789 1.00 10.00 H new ATOM 0 HZ PHE A 1 2.405 6.022 3.094 1.00 10.00 H new ATOM 23 N VAL A 2 -2.601 4.926 2.738 1.00 10.00 N ATOM 24 CA VAL A 2 -2.657 4.658 4.165 1.00 10.00 C ATOM 25 C VAL A 2 -1.217 4.765 4.677 1.00 10.00 C ATOM 26 O VAL A 2 -0.319 4.247 4.014 1.00 10.00 O ATOM 27 CB VAL A 2 -3.292 3.273 4.403 1.00 10.00 C ATOM 28 CG1 VAL A 2 -2.588 2.127 3.664 1.00 10.00 C ATOM 29 CG2 VAL A 2 -3.390 2.934 5.894 1.00 10.00 C ATOM 0 H VAL A 2 -1.806 4.477 2.283 1.00 10.00 H new ATOM 0 HA VAL A 2 -3.281 5.367 4.709 1.00 10.00 H new ATOM 0 HB VAL A 2 -4.294 3.360 3.984 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -3.095 1.187 3.883 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -2.618 2.314 2.591 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -1.551 2.065 3.993 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -3.843 1.950 6.014 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -2.392 2.930 6.333 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -4.005 3.680 6.397 1.00 10.00 H new ATOM 39 N PRO A 3 -0.948 5.447 5.803 1.00 10.00 N ATOM 40 CA PRO A 3 0.411 5.698 6.271 1.00 10.00 C ATOM 41 C PRO A 3 1.026 4.460 6.941 1.00 10.00 C ATOM 42 O PRO A 3 1.552 4.558 8.044 1.00 10.00 O ATOM 43 CB PRO A 3 0.273 6.895 7.223 1.00 10.00 C ATOM 44 CG PRO A 3 -1.120 6.699 7.817 1.00 10.00 C ATOM 45 CD PRO A 3 -1.911 6.165 6.624 1.00 10.00 C ATOM 0 HA PRO A 3 1.100 5.918 5.455 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.045 6.890 7.993 1.00 10.00 H new ATOM 0 HB3 PRO A 3 0.357 7.844 6.694 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -1.112 5.994 8.648 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.536 7.633 8.195 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.715 5.506 6.951 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -2.373 6.979 6.065 1.00 10.00 H new ATOM 53 N ILE A 4 1.022 3.310 6.258 1.00 10.00 N ATOM 54 CA ILE A 4 1.496 2.026 6.776 1.00 10.00 C ATOM 55 C ILE A 4 2.834 2.143 7.504 1.00 10.00 C ATOM 56 O ILE A 4 2.961 1.760 8.665 1.00 10.00 O ATOM 57 CB ILE A 4 1.569 0.946 5.670 1.00 10.00 C ATOM 58 CG1 ILE A 4 1.606 1.438 4.208 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.367 0.004 5.821 1.00 10.00 C ATOM 60 CD1 ILE A 4 2.749 2.377 3.810 1.00 10.00 C ATOM 0 H ILE A 4 0.678 3.247 5.300 1.00 10.00 H new ATOM 0 HA ILE A 4 0.754 1.709 7.509 1.00 10.00 H new ATOM 0 HB ILE A 4 2.533 0.464 5.831 1.00 10.00 H new ATOM 0 HG12 ILE A 4 1.647 0.563 3.559 1.00 10.00 H new ATOM 0 HG13 ILE A 4 0.664 1.946 3.999 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.406 -0.763 5.047 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.397 -0.469 6.802 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.557 0.574 5.721 1.00 10.00 H new ATOM 0 HD11 ILE A 4 2.652 2.643 2.757 1.00 10.00 H new ATOM 0 HD12 ILE A 4 2.706 3.281 4.418 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.704 1.876 3.971 1.00 10.00 H new ATOM 72 N PHE A 5 3.815 2.698 6.799 1.00 10.00 N ATOM 73 CA PHE A 5 5.108 3.081 7.339 1.00 10.00 C ATOM 74 C PHE A 5 5.302 4.567 7.022 1.00 10.00 C ATOM 75 O PHE A 5 6.387 5.021 6.659 1.00 10.00 O ATOM 76 CB PHE A 5 6.199 2.164 6.762 1.00 10.00 C ATOM 77 CG PHE A 5 5.792 0.709 6.609 1.00 10.00 C ATOM 78 CD1 PHE A 5 5.417 -0.034 7.744 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.708 0.121 5.333 1.00 10.00 C ATOM 80 CE1 PHE A 5 4.949 -1.352 7.603 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.244 -1.198 5.192 1.00 10.00 C ATOM 82 CZ PHE A 5 4.862 -1.934 6.326 1.00 10.00 C ATOM 0 H PHE A 5 3.725 2.899 5.803 1.00 10.00 H new ATOM 0 HA PHE A 5 5.169 2.956 8.420 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.498 2.548 5.787 1.00 10.00 H new ATOM 0 HB3 PHE A 5 7.076 2.216 7.407 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.489 0.410 8.726 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.001 0.685 4.460 1.00 10.00 H new ATOM 0 HE1 PHE A 5 4.656 -1.917 8.475 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.181 -1.646 4.211 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.502 -2.946 6.217 1.00 10.00 H new ATOM 92 N THR A 6 4.194 5.313 7.098 1.00 10.00 N ATOM 93 CA THR A 6 4.139 6.766 6.945 1.00 10.00 C ATOM 94 C THR A 6 4.753 7.269 5.627 1.00 10.00 C ATOM 95 O THR A 6 5.122 8.434 5.526 1.00 10.00 O ATOM 96 CB THR A 6 4.781 7.436 8.176 1.00 10.00 C ATOM 97 OG1 THR A 6 4.563 6.665 9.343 1.00 10.00 O ATOM 98 CG2 THR A 6 4.168 8.815 8.432 1.00 10.00 C ATOM 0 H THR A 6 3.277 4.902 7.275 1.00 10.00 H new ATOM 0 HA THR A 6 3.089 7.052 6.888 1.00 10.00 H new ATOM 0 HB THR A 6 5.847 7.522 7.964 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.331 6.075 9.494 1.00 10.00 H new ATOM 0 HG21 THR A 6 4.639 9.266 9.306 1.00 10.00 H new ATOM 0 HG22 THR A 6 4.331 9.452 7.563 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.098 8.710 8.610 1.00 10.00 H new ATOM 106 N TYR A 7 4.874 6.392 4.624 1.00 10.00 N ATOM 107 CA TYR A 7 5.614 6.562 3.376 1.00 10.00 C ATOM 108 C TYR A 7 7.118 6.702 3.637 1.00 10.00 C ATOM 109 O TYR A 7 7.919 5.894 3.169 1.00 10.00 O ATOM 110 CB TYR A 7 5.070 7.712 2.513 1.00 10.00 C ATOM 111 CG TYR A 7 5.851 7.889 1.226 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.698 6.956 0.184 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.866 8.862 1.149 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.564 6.986 -0.922 1.00 10.00 C ATOM 115 CE2 TYR A 7 7.730 8.893 0.042 1.00 10.00 C ATOM 116 CZ TYR A 7 7.586 7.949 -0.986 1.00 10.00 C ATOM 117 OH TYR A 7 8.487 7.926 -2.009 1.00 10.00 O ATOM 0 H TYR A 7 4.422 5.479 4.670 1.00 10.00 H new ATOM 0 HA TYR A 7 5.462 5.653 2.794 1.00 10.00 H new ATOM 0 HB2 TYR A 7 4.023 7.521 2.276 1.00 10.00 H new ATOM 0 HB3 TYR A 7 5.103 8.639 3.085 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.913 6.215 0.234 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.980 9.586 1.942 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.445 6.270 -1.722 1.00 10.00 H new ATOM 0 HE2 TYR A 7 8.505 9.643 -0.018 1.00 10.00 H new ATOM 0 HH TYR A 7 8.835 8.830 -2.158 1.00 10.00 H new ATOM 127 N GLY A 8 7.487 7.739 4.385 1.00 10.00 N ATOM 128 CA GLY A 8 8.848 8.152 4.686 1.00 10.00 C ATOM 129 C GLY A 8 9.750 6.989 5.086 1.00 10.00 C ATOM 130 O GLY A 8 10.894 6.920 4.644 1.00 10.00 O ATOM 0 H GLY A 8 6.797 8.349 4.823 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.272 8.650 3.814 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.829 8.884 5.493 1.00 10.00 H new ATOM 134 N GLU A 9 9.254 6.062 5.909 1.00 10.00 N ATOM 135 CA GLU A 9 10.065 4.937 6.353 1.00 10.00 C ATOM 136 C GLU A 9 10.357 4.014 5.165 1.00 10.00 C ATOM 137 O GLU A 9 11.464 3.500 5.024 1.00 10.00 O ATOM 138 CB GLU A 9 9.330 4.178 7.460 1.00 10.00 C ATOM 139 CG GLU A 9 8.922 5.059 8.654 1.00 10.00 C ATOM 140 CD GLU A 9 7.827 4.392 9.483 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.046 3.227 9.879 1.00 10.00 O ATOM 142 OE2 GLU A 9 6.778 5.046 9.680 1.00 10.00 O ATOM 0 H GLU A 9 8.302 6.071 6.276 1.00 10.00 H new ATOM 0 HA GLU A 9 11.012 5.301 6.752 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.437 3.717 7.039 1.00 10.00 H new ATOM 0 HB3 GLU A 9 9.968 3.370 7.818 1.00 10.00 H new ATOM 0 HG2 GLU A 9 9.792 5.250 9.282 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.571 6.026 8.293 1.00 10.00 H new ATOM 149 N LEU A 10 9.361 3.813 4.298 1.00 10.00 N ATOM 150 CA LEU A 10 9.485 2.987 3.105 1.00 10.00 C ATOM 151 C LEU A 10 10.450 3.665 2.126 1.00 10.00 C ATOM 152 O LEU A 10 11.284 3.013 1.498 1.00 10.00 O ATOM 153 CB LEU A 10 8.093 2.772 2.479 1.00 10.00 C ATOM 154 CG LEU A 10 7.844 1.323 2.025 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.415 1.208 1.479 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.823 0.857 0.943 1.00 10.00 C ATOM 0 H LEU A 10 8.436 4.227 4.411 1.00 10.00 H new ATOM 0 HA LEU A 10 9.889 2.007 3.359 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.329 3.054 3.204 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.981 3.437 1.623 1.00 10.00 H new ATOM 0 HG LEU A 10 7.992 0.685 2.896 1.00 10.00 H new ATOM 0 HD11 LEU A 10 6.231 0.184 1.155 1.00 10.00 H new ATOM 0 HD12 LEU A 10 5.704 1.475 2.261 1.00 10.00 H new ATOM 0 HD13 LEU A 10 6.293 1.884 0.632 1.00 10.00 H new ATOM 0 HD21 LEU A 10 8.596 -0.172 0.665 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.729 1.498 0.067 1.00 10.00 H new ATOM 0 HD23 LEU A 10 9.842 0.913 1.326 1.00 10.00 H new ATOM 168 N GLN A 11 10.345 4.989 1.981 1.00 10.00 N ATOM 169 CA GLN A 11 11.302 5.762 1.203 1.00 10.00 C ATOM 170 C GLN A 11 12.710 5.560 1.767 1.00 10.00 C ATOM 171 O GLN A 11 13.626 5.230 1.023 1.00 10.00 O ATOM 172 CB GLN A 11 10.876 7.236 1.150 1.00 10.00 C ATOM 173 CG GLN A 11 11.869 8.140 0.402 1.00 10.00 C ATOM 174 CD GLN A 11 12.232 7.627 -0.990 1.00 10.00 C ATOM 175 OE1 GLN A 11 13.390 7.334 -1.263 1.00 10.00 O ATOM 176 NE2 GLN A 11 11.258 7.508 -1.886 1.00 10.00 N ATOM 0 H GLN A 11 9.599 5.546 2.398 1.00 10.00 H new ATOM 0 HA GLN A 11 11.320 5.409 0.172 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.901 7.306 0.668 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.756 7.607 2.168 1.00 10.00 H new ATOM 0 HG2 GLN A 11 11.442 9.139 0.312 1.00 10.00 H new ATOM 0 HG3 GLN A 11 12.779 8.234 0.994 1.00 10.00 H new ATOM 0 HE21 GLN A 11 10.301 7.758 -1.636 1.00 10.00 H new ATOM 0 HE22 GLN A 11 11.467 7.167 -2.824 1.00 10.00 H new ATOM 185 N ARG A 12 12.888 5.723 3.079 1.00 10.00 N ATOM 186 CA ARG A 12 14.177 5.517 3.725 1.00 10.00 C ATOM 187 C ARG A 12 14.701 4.103 3.457 1.00 10.00 C ATOM 188 O ARG A 12 15.873 3.926 3.132 1.00 10.00 O ATOM 189 CB ARG A 12 14.066 5.818 5.225 1.00 10.00 C ATOM 190 CG ARG A 12 15.452 5.839 5.883 1.00 10.00 C ATOM 191 CD ARG A 12 15.360 6.192 7.373 1.00 10.00 C ATOM 192 NE ARG A 12 14.729 7.501 7.598 1.00 10.00 N ATOM 193 CZ ARG A 12 15.309 8.692 7.384 1.00 10.00 C ATOM 194 NH1 ARG A 12 16.562 8.767 6.924 1.00 10.00 N ATOM 195 NH2 ARG A 12 14.621 9.812 7.632 1.00 10.00 N ATOM 0 H ARG A 12 12.143 6.001 3.718 1.00 10.00 H new ATOM 0 HA ARG A 12 14.904 6.209 3.300 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.575 6.780 5.372 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.442 5.065 5.706 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.926 4.864 5.767 1.00 10.00 H new ATOM 0 HG3 ARG A 12 16.087 6.565 5.374 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.789 5.422 7.892 1.00 10.00 H new ATOM 0 HD3 ARG A 12 16.360 6.194 7.806 1.00 10.00 H new ATOM 0 HE ARG A 12 13.770 7.504 7.946 1.00 10.00 H new ATOM 0 HH11 ARG A 12 17.087 7.914 6.732 1.00 10.00 H new ATOM 0 HH12 ARG A 12 16.993 9.678 6.765 1.00 10.00 H new ATOM 0 HH21 ARG A 12 13.664 9.756 7.981 1.00 10.00 H new ATOM 0 HH22 ARG A 12 15.053 10.722 7.472 1.00 10.00 H new ATOM 209 N MET A 13 13.843 3.087 3.580 1.00 10.00 N ATOM 210 CA MET A 13 14.226 1.714 3.287 1.00 10.00 C ATOM 211 C MET A 13 14.733 1.601 1.847 1.00 10.00 C ATOM 212 O MET A 13 15.834 1.101 1.619 1.00 10.00 O ATOM 213 CB MET A 13 13.049 0.771 3.577 1.00 10.00 C ATOM 214 CG MET A 13 13.456 -0.707 3.502 1.00 10.00 C ATOM 215 SD MET A 13 14.709 -1.228 4.704 1.00 10.00 S ATOM 216 CE MET A 13 14.863 -2.973 4.270 1.00 10.00 C ATOM 0 H MET A 13 12.875 3.196 3.882 1.00 10.00 H new ATOM 0 HA MET A 13 15.049 1.413 3.936 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.650 0.986 4.568 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.248 0.962 2.862 1.00 10.00 H new ATOM 0 HG2 MET A 13 12.565 -1.320 3.642 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.830 -0.913 2.499 1.00 10.00 H new ATOM 0 HE1 MET A 13 15.600 -3.446 4.919 1.00 10.00 H new ATOM 0 HE2 MET A 13 13.899 -3.466 4.396 1.00 10.00 H new ATOM 0 HE3 MET A 13 15.183 -3.063 3.232 1.00 10.00 H new ATOM 226 N GLN A 14 13.958 2.088 0.875 1.00 10.00 N ATOM 227 CA GLN A 14 14.372 2.087 -0.525 1.00 10.00 C ATOM 228 C GLN A 14 15.708 2.812 -0.708 1.00 10.00 C ATOM 229 O GLN A 14 16.594 2.302 -1.389 1.00 10.00 O ATOM 230 CB GLN A 14 13.278 2.710 -1.397 1.00 10.00 C ATOM 231 CG GLN A 14 12.082 1.759 -1.529 1.00 10.00 C ATOM 232 CD GLN A 14 10.858 2.502 -2.043 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.462 2.367 -3.195 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.252 3.304 -1.175 1.00 10.00 N ATOM 0 H GLN A 14 13.035 2.490 1.036 1.00 10.00 H new ATOM 0 HA GLN A 14 14.519 1.054 -0.841 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.952 3.654 -0.960 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.679 2.937 -2.385 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.332 0.945 -2.210 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.860 1.309 -0.561 1.00 10.00 H new ATOM 0 HE21 GLN A 14 10.611 3.391 -0.224 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.428 3.833 -1.459 1.00 10.00 H new ATOM 243 N GLU A 15 15.861 3.986 -0.092 1.00 10.00 N ATOM 244 CA GLU A 15 17.087 4.771 -0.113 1.00 10.00 C ATOM 245 C GLU A 15 18.266 3.906 0.350 1.00 10.00 C ATOM 246 O GLU A 15 19.273 3.784 -0.353 1.00 10.00 O ATOM 247 CB GLU A 15 16.891 6.021 0.760 1.00 10.00 C ATOM 248 CG GLU A 15 18.059 7.008 0.670 1.00 10.00 C ATOM 249 CD GLU A 15 17.847 8.216 1.579 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.551 7.989 2.774 1.00 10.00 O ATOM 251 OE2 GLU A 15 17.993 9.346 1.066 1.00 10.00 O ATOM 0 H GLU A 15 15.114 4.424 0.447 1.00 10.00 H new ATOM 0 HA GLU A 15 17.317 5.103 -1.125 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.973 6.526 0.460 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.761 5.715 1.798 1.00 10.00 H new ATOM 0 HG2 GLU A 15 18.985 6.503 0.946 1.00 10.00 H new ATOM 0 HG3 GLU A 15 18.174 7.344 -0.361 1.00 10.00 H new ATOM 258 N LYS A 16 18.140 3.288 1.528 1.00 10.00 N ATOM 259 CA LYS A 16 19.162 2.402 2.065 1.00 10.00 C ATOM 260 C LYS A 16 19.466 1.279 1.071 1.00 10.00 C ATOM 261 O LYS A 16 20.618 1.087 0.691 1.00 10.00 O ATOM 262 CB LYS A 16 18.717 1.837 3.421 1.00 10.00 C ATOM 263 CG LYS A 16 18.705 2.920 4.510 1.00 10.00 C ATOM 264 CD LYS A 16 17.935 2.467 5.757 1.00 10.00 C ATOM 265 CE LYS A 16 18.521 1.194 6.379 1.00 10.00 C ATOM 266 NZ LYS A 16 17.829 0.845 7.633 1.00 10.00 N ATOM 0 H LYS A 16 17.324 3.392 2.132 1.00 10.00 H new ATOM 0 HA LYS A 16 20.078 2.971 2.221 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.721 1.405 3.326 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.388 1.030 3.717 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.730 3.169 4.786 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.252 3.829 4.114 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.946 3.267 6.497 1.00 10.00 H new ATOM 0 HD3 LYS A 16 16.892 2.291 5.492 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.436 0.369 5.672 1.00 10.00 H new ATOM 0 HE3 LYS A 16 19.584 1.338 6.575 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 18.247 -0.020 8.031 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 17.931 1.624 8.314 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 16.820 0.685 7.440 1.00 10.00 H new ATOM 280 N GLU A 17 18.438 0.542 0.642 1.00 10.00 N ATOM 281 CA GLU A 17 18.590 -0.571 -0.284 1.00 10.00 C ATOM 282 C GLU A 17 19.350 -0.139 -1.541 1.00 10.00 C ATOM 283 O GLU A 17 20.359 -0.749 -1.892 1.00 10.00 O ATOM 284 CB GLU A 17 17.215 -1.155 -0.631 1.00 10.00 C ATOM 285 CG GLU A 17 16.608 -1.894 0.571 1.00 10.00 C ATOM 286 CD GLU A 17 15.171 -2.337 0.306 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.370 -1.472 -0.108 1.00 10.00 O ATOM 288 OE2 GLU A 17 14.894 -3.533 0.541 1.00 10.00 O ATOM 0 H GLU A 17 17.474 0.706 0.932 1.00 10.00 H new ATOM 0 HA GLU A 17 19.181 -1.350 0.197 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.545 -0.354 -0.945 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.310 -1.841 -1.473 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.218 -2.766 0.806 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.631 -1.244 1.445 1.00 10.00 H new ATOM 295 N ARG A 18 18.891 0.916 -2.219 1.00 10.00 N ATOM 296 CA ARG A 18 19.538 1.362 -3.444 1.00 10.00 C ATOM 297 C ARG A 18 20.953 1.869 -3.169 1.00 10.00 C ATOM 298 O ARG A 18 21.826 1.704 -4.015 1.00 10.00 O ATOM 299 CB ARG A 18 18.649 2.323 -4.251 1.00 10.00 C ATOM 300 CG ARG A 18 18.508 3.755 -3.715 1.00 10.00 C ATOM 301 CD ARG A 18 19.648 4.679 -4.165 1.00 10.00 C ATOM 302 NE ARG A 18 19.369 6.087 -3.852 1.00 10.00 N ATOM 303 CZ ARG A 18 19.741 6.719 -2.731 1.00 10.00 C ATOM 304 NH1 ARG A 18 20.168 6.034 -1.665 1.00 10.00 N ATOM 305 NH2 ARG A 18 19.682 8.054 -2.680 1.00 10.00 N ATOM 0 H ARG A 18 18.081 1.469 -1.940 1.00 10.00 H new ATOM 0 HA ARG A 18 19.666 0.502 -4.101 1.00 10.00 H new ATOM 0 HB2 ARG A 18 19.043 2.378 -5.266 1.00 10.00 H new ATOM 0 HB3 ARG A 18 17.652 1.887 -4.319 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.557 4.170 -4.050 1.00 10.00 H new ATOM 0 HG3 ARG A 18 18.478 3.728 -2.626 1.00 10.00 H new ATOM 0 HD2 ARG A 18 20.575 4.376 -3.678 1.00 10.00 H new ATOM 0 HD3 ARG A 18 19.802 4.569 -5.239 1.00 10.00 H new ATOM 0 HE ARG A 18 18.850 6.627 -4.544 1.00 10.00 H new ATOM 0 HH11 ARG A 18 20.214 5.016 -1.698 1.00 10.00 H new ATOM 0 HH12 ARG A 18 20.448 6.530 -0.819 1.00 10.00 H new ATOM 0 HH21 ARG A 18 19.356 8.581 -3.490 1.00 10.00 H new ATOM 0 HH22 ARG A 18 19.963 8.545 -1.831 1.00 10.00 H new ATOM 319 N ASN A 19 21.213 2.458 -1.992 1.00 10.00 N ATOM 320 CA ASN A 19 22.572 2.845 -1.614 1.00 10.00 C ATOM 321 C ASN A 19 23.454 1.605 -1.459 1.00 10.00 C ATOM 322 O ASN A 19 24.614 1.614 -1.872 1.00 10.00 O ATOM 323 CB ASN A 19 22.572 3.657 -0.310 1.00 10.00 C ATOM 324 CG ASN A 19 23.834 4.499 -0.101 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.742 5.608 0.413 1.00 10.00 O ATOM 326 ND2 ASN A 19 25.019 4.025 -0.482 1.00 10.00 N ATOM 0 H ASN A 19 20.502 2.674 -1.293 1.00 10.00 H new ATOM 0 HA ASN A 19 22.977 3.473 -2.408 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.703 4.315 -0.304 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.460 2.974 0.532 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.860 4.586 -0.347 1.00 10.00 H new ATOM 0 HD22 ASN A 19 25.085 3.101 -0.909 1.00 10.00 H new ATOM 333 N LYS A 20 22.930 0.557 -0.822 1.00 10.00 N ATOM 334 CA LYS A 20 23.655 -0.686 -0.601 1.00 10.00 C ATOM 335 C LYS A 20 23.894 -1.420 -1.923 1.00 10.00 C ATOM 336 O LYS A 20 24.943 -2.034 -2.100 1.00 10.00 O ATOM 337 CB LYS A 20 22.890 -1.568 0.392 1.00 10.00 C ATOM 338 CG LYS A 20 22.924 -0.971 1.807 1.00 10.00 C ATOM 339 CD LYS A 20 21.916 -1.654 2.744 1.00 10.00 C ATOM 340 CE LYS A 20 22.117 -3.171 2.865 1.00 10.00 C ATOM 341 NZ LYS A 20 23.478 -3.516 3.311 1.00 10.00 N ATOM 0 H LYS A 20 21.983 0.551 -0.444 1.00 10.00 H new ATOM 0 HA LYS A 20 24.631 -0.453 -0.175 1.00 10.00 H new ATOM 0 HB2 LYS A 20 21.856 -1.676 0.065 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.326 -2.567 0.406 1.00 10.00 H new ATOM 0 HG2 LYS A 20 23.928 -1.072 2.219 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.706 0.096 1.756 1.00 10.00 H new ATOM 0 HD2 LYS A 20 21.993 -1.206 3.735 1.00 10.00 H new ATOM 0 HD3 LYS A 20 20.907 -1.458 2.383 1.00 10.00 H new ATOM 0 HE2 LYS A 20 21.391 -3.577 3.569 1.00 10.00 H new ATOM 0 HE3 LYS A 20 21.922 -3.640 1.901 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.549 -4.545 3.444 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 24.166 -3.211 2.593 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 23.681 -3.036 4.211 1.00 10.00 H new ATOM 355 N GLY A 21 22.926 -1.374 -2.844 1.00 10.00 N ATOM 356 CA GLY A 21 22.965 -2.091 -4.113 1.00 10.00 C ATOM 357 C GLY A 21 23.951 -1.496 -5.124 1.00 10.00 C ATOM 358 O GLY A 21 23.559 -1.149 -6.234 1.00 10.00 O ATOM 0 H GLY A 21 22.076 -0.823 -2.721 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.233 -3.131 -3.925 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.967 -2.093 -4.550 1.00 10.00 H new ATOM 362 N GLN A 22 25.233 -1.428 -4.755 1.00 10.00 N ATOM 363 CA GLN A 22 26.354 -1.056 -5.610 1.00 10.00 C ATOM 364 C GLN A 22 27.299 -2.257 -5.705 1.00 10.00 C ATOM 365 O GLN A 22 27.526 -2.887 -4.649 1.00 10.00 O ATOM 366 CB GLN A 22 27.077 0.166 -5.012 1.00 10.00 C ATOM 367 CG GLN A 22 26.688 1.485 -5.694 1.00 10.00 C ATOM 368 CD GLN A 22 25.184 1.726 -5.754 1.00 10.00 C ATOM 369 OE1 GLN A 22 24.631 1.935 -6.829 1.00 10.00 O ATOM 370 NE2 GLN A 22 24.510 1.718 -4.611 1.00 10.00 N ATOM 371 OXT GLN A 22 27.784 -2.516 -6.827 1.00 10.00 O ATOM 0 H GLN A 22 25.528 -1.643 -3.802 1.00 10.00 H new ATOM 0 HA GLN A 22 26.007 -0.787 -6.608 1.00 10.00 H new ATOM 0 HB2 GLN A 22 26.848 0.232 -3.948 1.00 10.00 H new ATOM 0 HB3 GLN A 22 28.154 0.022 -5.098 1.00 10.00 H new ATOM 0 HG2 GLN A 22 27.158 2.311 -5.161 1.00 10.00 H new ATOM 0 HG3 GLN A 22 27.088 1.491 -6.708 1.00 10.00 H new ATOM 0 HE21 GLN A 22 24.998 1.541 -3.733 1.00 10.00 H new ATOM 0 HE22 GLN A 22 23.504 1.889 -4.611 1.00 10.00 H new TER 380 GLN A 22