USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 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 -38:sc= 1.06 USER MOD Set 1.2: A 11 GLN : amide:sc= 1.62 K(o=3,f=-1.1) USER MOD Set 1.3: A 14 GLN : amide:sc= 0.343 K(o=3,f=-1.1) USER MOD Single : A 1 PHE N :NH3+ -145:sc= 0.274 (180deg=0.00756) USER MOD Single : A 6 THR OG1 : rot 132:sc= 0.114 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0211) USER MOD Single : A 19 ASN : amide:sc= -0.0745! X(o=-0.074!,f=-0.042) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.056) USER MOD Single : A 22 GLN : amide:sc= 1.12 K(o=1.1,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.384 7.917 0.021 1.00 10.00 N ATOM 2 CA PHE A 1 -0.579 6.779 0.503 1.00 10.00 C ATOM 3 C PHE A 1 -1.184 6.179 1.773 1.00 10.00 C ATOM 4 O PHE A 1 -1.872 6.871 2.519 1.00 10.00 O ATOM 5 CB PHE A 1 0.883 7.192 0.738 1.00 10.00 C ATOM 6 CG PHE A 1 1.074 8.396 1.645 1.00 10.00 C ATOM 7 CD1 PHE A 1 0.942 8.269 3.042 1.00 10.00 C ATOM 8 CD2 PHE A 1 1.394 9.650 1.090 1.00 10.00 C ATOM 9 CE1 PHE A 1 1.122 9.387 3.874 1.00 10.00 C ATOM 10 CE2 PHE A 1 1.588 10.764 1.923 1.00 10.00 C ATOM 11 CZ PHE A 1 1.451 10.634 3.315 1.00 10.00 C ATOM 0 H1 PHE A 1 -1.374 7.934 -1.019 1.00 10.00 H new ATOM 0 H2 PHE A 1 -2.363 7.816 0.356 1.00 10.00 H new ATOM 0 H3 PHE A 1 -0.983 8.805 0.385 1.00 10.00 H new ATOM 0 HA PHE A 1 -0.590 6.013 -0.273 1.00 10.00 H new ATOM 0 HB2 PHE A 1 1.419 6.345 1.166 1.00 10.00 H new ATOM 0 HB3 PHE A 1 1.343 7.406 -0.226 1.00 10.00 H new ATOM 0 HD1 PHE A 1 0.702 7.309 3.475 1.00 10.00 H new ATOM 0 HD2 PHE A 1 1.491 9.756 0.020 1.00 10.00 H new ATOM 0 HE1 PHE A 1 1.008 9.288 4.943 1.00 10.00 H new ATOM 0 HE2 PHE A 1 1.843 11.721 1.493 1.00 10.00 H new ATOM 0 HZ PHE A 1 1.598 11.491 3.955 1.00 10.00 H new ATOM 23 N VAL A 2 -0.892 4.902 2.032 1.00 10.00 N ATOM 24 CA VAL A 2 -1.208 4.243 3.291 1.00 10.00 C ATOM 25 C VAL A 2 0.055 4.278 4.162 1.00 10.00 C ATOM 26 O VAL A 2 1.069 3.697 3.778 1.00 10.00 O ATOM 27 CB VAL A 2 -1.734 2.814 3.045 1.00 10.00 C ATOM 28 CG1 VAL A 2 -3.174 2.877 2.519 1.00 10.00 C ATOM 29 CG2 VAL A 2 -0.899 1.979 2.058 1.00 10.00 C ATOM 0 H VAL A 2 -0.423 4.293 1.361 1.00 10.00 H new ATOM 0 HA VAL A 2 -2.011 4.761 3.816 1.00 10.00 H new ATOM 0 HB VAL A 2 -1.670 2.316 4.012 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -3.543 1.866 2.346 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -3.808 3.374 3.253 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -3.195 3.436 1.583 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -1.346 0.991 1.949 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -0.877 2.476 1.088 1.00 10.00 H new ATOM 0 HG23 VAL A 2 0.118 1.878 2.437 1.00 10.00 H new ATOM 39 N PRO A 3 0.062 4.967 5.315 1.00 10.00 N ATOM 40 CA PRO A 3 1.267 5.131 6.118 1.00 10.00 C ATOM 41 C PRO A 3 1.532 3.885 6.974 1.00 10.00 C ATOM 42 O PRO A 3 1.726 3.991 8.182 1.00 10.00 O ATOM 43 CB PRO A 3 0.996 6.390 6.953 1.00 10.00 C ATOM 44 CG PRO A 3 -0.512 6.323 7.184 1.00 10.00 C ATOM 45 CD PRO A 3 -1.033 5.754 5.863 1.00 10.00 C ATOM 0 HA PRO A 3 2.171 5.244 5.519 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.550 6.380 7.892 1.00 10.00 H new ATOM 0 HB3 PRO A 3 1.284 7.297 6.422 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -0.764 5.681 8.028 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -0.933 7.306 7.395 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -1.917 5.137 6.024 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.322 6.552 5.179 1.00 10.00 H new ATOM 53 N ILE A 4 1.583 2.703 6.353 1.00 10.00 N ATOM 54 CA ILE A 4 1.612 1.412 7.039 1.00 10.00 C ATOM 55 C ILE A 4 2.693 1.314 8.120 1.00 10.00 C ATOM 56 O ILE A 4 2.417 0.878 9.235 1.00 10.00 O ATOM 57 CB ILE A 4 1.681 0.235 6.043 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.336 0.521 4.679 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.257 -0.269 5.767 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.776 1.033 4.718 1.00 10.00 C ATOM 0 H ILE A 4 1.606 2.617 5.337 1.00 10.00 H new ATOM 0 HA ILE A 4 0.663 1.339 7.570 1.00 10.00 H new ATOM 0 HB ILE A 4 2.324 -0.494 6.537 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.314 -0.395 4.089 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.725 1.254 4.152 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.295 -1.101 5.064 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.198 -0.603 6.700 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.339 0.539 5.341 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.131 1.199 3.701 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.814 1.971 5.273 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.411 0.295 5.208 1.00 10.00 H new ATOM 72 N PHE A 5 3.915 1.733 7.791 1.00 10.00 N ATOM 73 CA PHE A 5 5.022 1.869 8.732 1.00 10.00 C ATOM 74 C PHE A 5 5.450 3.335 8.784 1.00 10.00 C ATOM 75 O PHE A 5 6.579 3.627 9.169 1.00 10.00 O ATOM 76 CB PHE A 5 6.215 1.005 8.283 1.00 10.00 C ATOM 77 CG PHE A 5 5.893 -0.391 7.777 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.929 -1.188 8.422 1.00 10.00 C ATOM 79 CD2 PHE A 5 6.548 -0.885 6.632 1.00 10.00 C ATOM 80 CE1 PHE A 5 4.558 -2.429 7.875 1.00 10.00 C ATOM 81 CE2 PHE A 5 6.181 -2.127 6.087 1.00 10.00 C ATOM 82 CZ PHE A 5 5.174 -2.891 6.699 1.00 10.00 C ATOM 0 H PHE A 5 4.167 1.993 6.837 1.00 10.00 H new ATOM 0 HA PHE A 5 4.698 1.536 9.718 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.745 1.539 7.494 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.903 0.912 9.123 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.473 -0.846 9.339 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.335 -0.307 6.171 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.800 -3.027 8.358 1.00 10.00 H new ATOM 0 HE2 PHE A 5 6.673 -2.494 5.198 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.873 -3.834 6.266 1.00 10.00 H new ATOM 92 N THR A 6 4.563 4.247 8.373 1.00 10.00 N ATOM 93 CA THR A 6 4.848 5.649 8.103 1.00 10.00 C ATOM 94 C THR A 6 5.426 5.729 6.689 1.00 10.00 C ATOM 95 O THR A 6 6.516 5.222 6.419 1.00 10.00 O ATOM 96 CB THR A 6 5.772 6.311 9.142 1.00 10.00 C ATOM 97 OG1 THR A 6 5.485 5.841 10.440 1.00 10.00 O ATOM 98 CG2 THR A 6 5.607 7.833 9.131 1.00 10.00 C ATOM 0 H THR A 6 3.583 4.011 8.214 1.00 10.00 H new ATOM 0 HA THR A 6 3.922 6.218 8.179 1.00 10.00 H new ATOM 0 HB THR A 6 6.796 6.051 8.874 1.00 10.00 H new ATOM 0 HG1 THR A 6 6.318 5.582 10.886 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.270 8.276 9.874 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.859 8.219 8.143 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.574 8.089 9.368 1.00 10.00 H new ATOM 106 N TYR A 7 4.689 6.340 5.761 1.00 10.00 N ATOM 107 CA TYR A 7 5.074 6.377 4.355 1.00 10.00 C ATOM 108 C TYR A 7 6.482 6.948 4.161 1.00 10.00 C ATOM 109 O TYR A 7 7.253 6.456 3.340 1.00 10.00 O ATOM 110 CB TYR A 7 4.021 7.145 3.552 1.00 10.00 C ATOM 111 CG TYR A 7 4.318 7.214 2.069 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.443 6.025 1.328 1.00 10.00 C ATOM 113 CD2 TYR A 7 4.565 8.454 1.450 1.00 10.00 C ATOM 114 CE1 TYR A 7 4.874 6.071 -0.007 1.00 10.00 C ATOM 115 CE2 TYR A 7 4.960 8.500 0.103 1.00 10.00 C ATOM 116 CZ TYR A 7 5.142 7.307 -0.616 1.00 10.00 C ATOM 117 OH TYR A 7 5.688 7.347 -1.862 1.00 10.00 O ATOM 0 H TYR A 7 3.812 6.820 5.964 1.00 10.00 H new ATOM 0 HA TYR A 7 5.113 5.355 3.978 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.050 6.672 3.697 1.00 10.00 H new ATOM 0 HB3 TYR A 7 3.944 8.158 3.946 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.207 5.076 1.787 1.00 10.00 H new ATOM 0 HD2 TYR A 7 4.451 9.370 2.011 1.00 10.00 H new ATOM 0 HE1 TYR A 7 4.999 5.155 -0.566 1.00 10.00 H new ATOM 0 HE2 TYR A 7 5.124 9.452 -0.380 1.00 10.00 H new ATOM 0 HH TYR A 7 6.349 6.629 -1.953 1.00 10.00 H new ATOM 127 N GLY A 8 6.836 7.953 4.962 1.00 10.00 N ATOM 128 CA GLY A 8 8.189 8.489 5.015 1.00 10.00 C ATOM 129 C GLY A 8 9.229 7.385 5.231 1.00 10.00 C ATOM 130 O GLY A 8 10.249 7.348 4.545 1.00 10.00 O ATOM 0 H GLY A 8 6.185 8.418 5.595 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.407 9.018 4.087 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.260 9.218 5.822 1.00 10.00 H new ATOM 134 N GLU A 9 8.969 6.463 6.165 1.00 10.00 N ATOM 135 CA GLU A 9 9.872 5.349 6.410 1.00 10.00 C ATOM 136 C GLU A 9 9.852 4.407 5.211 1.00 10.00 C ATOM 137 O GLU A 9 10.901 3.937 4.790 1.00 10.00 O ATOM 138 CB GLU A 9 9.506 4.607 7.700 1.00 10.00 C ATOM 139 CG GLU A 9 9.706 5.487 8.941 1.00 10.00 C ATOM 140 CD GLU A 9 9.295 4.755 10.216 1.00 10.00 C ATOM 141 OE1 GLU A 9 9.816 3.637 10.422 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.477 5.332 10.966 1.00 10.00 O ATOM 0 H GLU A 9 8.140 6.472 6.759 1.00 10.00 H new ATOM 0 HA GLU A 9 10.882 5.738 6.541 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.467 4.281 7.649 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.118 3.709 7.789 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.752 5.786 9.012 1.00 10.00 H new ATOM 0 HG3 GLU A 9 9.120 6.400 8.839 1.00 10.00 H new ATOM 149 N LEU A 10 8.671 4.146 4.646 1.00 10.00 N ATOM 150 CA LEU A 10 8.539 3.303 3.459 1.00 10.00 C ATOM 151 C LEU A 10 9.417 3.839 2.313 1.00 10.00 C ATOM 152 O LEU A 10 10.092 3.071 1.626 1.00 10.00 O ATOM 153 CB LEU A 10 7.051 3.187 3.082 1.00 10.00 C ATOM 154 CG LEU A 10 6.623 1.928 2.305 1.00 10.00 C ATOM 155 CD1 LEU A 10 7.183 1.858 0.882 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.941 0.631 3.058 1.00 10.00 C ATOM 0 H LEU A 10 7.786 4.511 4.997 1.00 10.00 H new ATOM 0 HA LEU A 10 8.902 2.297 3.669 1.00 10.00 H new ATOM 0 HB2 LEU A 10 6.464 3.235 3.999 1.00 10.00 H new ATOM 0 HB3 LEU A 10 6.783 4.060 2.487 1.00 10.00 H new ATOM 0 HG LEU A 10 5.540 2.022 2.221 1.00 10.00 H new ATOM 0 HD11 LEU A 10 6.838 0.944 0.400 1.00 10.00 H new ATOM 0 HD12 LEU A 10 6.838 2.721 0.313 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.272 1.859 0.919 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.618 -0.223 2.464 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.015 0.566 3.233 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.417 0.627 4.014 1.00 10.00 H new ATOM 168 N GLN A 11 9.448 5.160 2.113 1.00 10.00 N ATOM 169 CA GLN A 11 10.384 5.771 1.176 1.00 10.00 C ATOM 170 C GLN A 11 11.828 5.647 1.664 1.00 10.00 C ATOM 171 O GLN A 11 12.710 5.277 0.889 1.00 10.00 O ATOM 172 CB GLN A 11 9.989 7.221 0.858 1.00 10.00 C ATOM 173 CG GLN A 11 8.663 7.308 0.081 1.00 10.00 C ATOM 174 CD GLN A 11 8.638 6.413 -1.160 1.00 10.00 C ATOM 175 OE1 GLN A 11 7.708 5.631 -1.354 1.00 10.00 O ATOM 176 NE2 GLN A 11 9.675 6.467 -1.991 1.00 10.00 N ATOM 0 H GLN A 11 8.835 5.822 2.588 1.00 10.00 H new ATOM 0 HA GLN A 11 10.328 5.219 0.238 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.900 7.783 1.788 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.781 7.691 0.275 1.00 10.00 H new ATOM 0 HG2 GLN A 11 7.842 7.028 0.741 1.00 10.00 H new ATOM 0 HG3 GLN A 11 8.491 8.342 -0.220 1.00 10.00 H new ATOM 0 HE21 GLN A 11 10.437 7.122 -1.814 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.708 5.854 -2.805 1.00 10.00 H new ATOM 185 N ARG A 12 12.094 5.917 2.943 1.00 10.00 N ATOM 186 CA ARG A 12 13.446 5.784 3.462 1.00 10.00 C ATOM 187 C ARG A 12 14.005 4.376 3.221 1.00 10.00 C ATOM 188 O ARG A 12 15.175 4.240 2.884 1.00 10.00 O ATOM 189 CB ARG A 12 13.527 6.188 4.939 1.00 10.00 C ATOM 190 CG ARG A 12 14.972 6.202 5.462 1.00 10.00 C ATOM 191 CD ARG A 12 15.857 7.228 4.744 1.00 10.00 C ATOM 192 NE ARG A 12 17.190 7.308 5.353 1.00 10.00 N ATOM 193 CZ ARG A 12 18.249 7.894 4.774 1.00 10.00 C ATOM 194 NH1 ARG A 12 18.133 8.502 3.588 1.00 10.00 N ATOM 195 NH2 ARG A 12 19.433 7.867 5.395 1.00 10.00 N ATOM 0 H ARG A 12 11.400 6.224 3.625 1.00 10.00 H new ATOM 0 HA ARG A 12 14.078 6.478 2.908 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.087 7.177 5.067 1.00 10.00 H new ATOM 0 HB3 ARG A 12 12.934 5.495 5.536 1.00 10.00 H new ATOM 0 HG2 ARG A 12 14.964 6.421 6.530 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.406 5.209 5.343 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.952 6.956 3.693 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.381 8.208 4.778 1.00 10.00 H new ATOM 0 HE ARG A 12 17.320 6.892 6.275 1.00 10.00 H new ATOM 0 HH11 ARG A 12 17.231 8.524 3.112 1.00 10.00 H new ATOM 0 HH12 ARG A 12 18.947 8.943 3.159 1.00 10.00 H new ATOM 0 HH21 ARG A 12 19.524 7.404 6.299 1.00 10.00 H new ATOM 0 HH22 ARG A 12 20.245 8.309 4.964 1.00 10.00 H new ATOM 209 N MET A 13 13.187 3.328 3.363 1.00 10.00 N ATOM 210 CA MET A 13 13.596 1.961 3.062 1.00 10.00 C ATOM 211 C MET A 13 14.109 1.857 1.620 1.00 10.00 C ATOM 212 O MET A 13 15.154 1.256 1.380 1.00 10.00 O ATOM 213 CB MET A 13 12.432 0.994 3.311 1.00 10.00 C ATOM 214 CG MET A 13 12.120 0.842 4.805 1.00 10.00 C ATOM 215 SD MET A 13 10.569 -0.024 5.162 1.00 10.00 S ATOM 216 CE MET A 13 10.568 0.068 6.966 1.00 10.00 C ATOM 0 H MET A 13 12.224 3.408 3.690 1.00 10.00 H new ATOM 0 HA MET A 13 14.415 1.683 3.726 1.00 10.00 H new ATOM 0 HB2 MET A 13 11.545 1.353 2.790 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.675 0.018 2.890 1.00 10.00 H new ATOM 0 HG2 MET A 13 12.940 0.305 5.282 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.081 1.833 5.258 1.00 10.00 H new ATOM 0 HE1 MET A 13 9.675 -0.421 7.355 1.00 10.00 H new ATOM 0 HE2 MET A 13 11.455 -0.432 7.356 1.00 10.00 H new ATOM 0 HE3 MET A 13 10.574 1.113 7.277 1.00 10.00 H new ATOM 226 N GLN A 14 13.394 2.461 0.664 1.00 10.00 N ATOM 227 CA GLN A 14 13.818 2.483 -0.732 1.00 10.00 C ATOM 228 C GLN A 14 15.172 3.184 -0.857 1.00 10.00 C ATOM 229 O GLN A 14 16.096 2.658 -1.480 1.00 10.00 O ATOM 230 CB GLN A 14 12.757 3.156 -1.614 1.00 10.00 C ATOM 231 CG GLN A 14 11.455 2.348 -1.656 1.00 10.00 C ATOM 232 CD GLN A 14 10.259 3.233 -1.995 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.201 3.859 -3.051 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.304 3.329 -1.079 1.00 10.00 N ATOM 0 H GLN A 14 12.513 2.944 0.839 1.00 10.00 H new ATOM 0 HA GLN A 14 13.931 1.457 -1.082 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.551 4.157 -1.235 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.146 3.272 -2.626 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.542 1.553 -2.397 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.292 1.868 -0.691 1.00 10.00 H new ATOM 0 HE21 GLN A 14 9.375 2.799 -0.210 1.00 10.00 H new ATOM 0 HE22 GLN A 14 8.498 3.933 -1.243 1.00 10.00 H new ATOM 243 N GLU A 15 15.305 4.361 -0.236 1.00 10.00 N ATOM 244 CA GLU A 15 16.563 5.099 -0.259 1.00 10.00 C ATOM 245 C GLU A 15 17.688 4.211 0.284 1.00 10.00 C ATOM 246 O GLU A 15 18.757 4.111 -0.312 1.00 10.00 O ATOM 247 CB GLU A 15 16.442 6.379 0.575 1.00 10.00 C ATOM 248 CG GLU A 15 15.390 7.356 0.028 1.00 10.00 C ATOM 249 CD GLU A 15 15.048 8.444 1.042 1.00 10.00 C ATOM 250 OE1 GLU A 15 15.957 8.812 1.821 1.00 10.00 O ATOM 251 OE2 GLU A 15 13.875 8.876 1.036 1.00 10.00 O ATOM 0 H GLU A 15 14.557 4.818 0.286 1.00 10.00 H new ATOM 0 HA GLU A 15 16.796 5.380 -1.286 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.185 6.115 1.601 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.411 6.878 0.607 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.762 7.816 -0.888 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.486 6.807 -0.236 1.00 10.00 H new ATOM 258 N LYS A 16 17.428 3.564 1.419 1.00 10.00 N ATOM 259 CA LYS A 16 18.379 2.728 2.122 1.00 10.00 C ATOM 260 C LYS A 16 18.813 1.551 1.250 1.00 10.00 C ATOM 261 O LYS A 16 20.012 1.337 1.086 1.00 10.00 O ATOM 262 CB LYS A 16 17.769 2.281 3.458 1.00 10.00 C ATOM 263 CG LYS A 16 18.821 1.674 4.395 1.00 10.00 C ATOM 264 CD LYS A 16 18.199 1.157 5.701 1.00 10.00 C ATOM 265 CE LYS A 16 17.389 2.211 6.472 1.00 10.00 C ATOM 266 NZ LYS A 16 18.168 3.438 6.719 1.00 10.00 N ATOM 0 H LYS A 16 16.521 3.614 1.882 1.00 10.00 H new ATOM 0 HA LYS A 16 19.283 3.297 2.340 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.299 3.135 3.946 1.00 10.00 H new ATOM 0 HB3 LYS A 16 16.984 1.548 3.271 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.330 0.855 3.887 1.00 10.00 H new ATOM 0 HG3 LYS A 16 19.577 2.424 4.626 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.550 0.312 5.472 1.00 10.00 H new ATOM 0 HD3 LYS A 16 18.994 0.782 6.346 1.00 10.00 H new ATOM 0 HE2 LYS A 16 16.490 2.460 5.908 1.00 10.00 H new ATOM 0 HE3 LYS A 16 17.062 1.792 7.424 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 17.621 4.080 7.327 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 19.062 3.193 7.190 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 18.371 3.908 5.814 1.00 10.00 H new ATOM 280 N GLU A 17 17.874 0.779 0.689 1.00 10.00 N ATOM 281 CA GLU A 17 18.263 -0.364 -0.130 1.00 10.00 C ATOM 282 C GLU A 17 19.020 0.104 -1.374 1.00 10.00 C ATOM 283 O GLU A 17 20.023 -0.504 -1.746 1.00 10.00 O ATOM 284 CB GLU A 17 17.090 -1.319 -0.410 1.00 10.00 C ATOM 285 CG GLU A 17 15.955 -0.754 -1.276 1.00 10.00 C ATOM 286 CD GLU A 17 16.273 -0.654 -2.769 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.065 -1.494 -3.248 1.00 10.00 O ATOM 288 OE2 GLU A 17 15.706 0.258 -3.407 1.00 10.00 O ATOM 0 H GLU A 17 16.869 0.922 0.785 1.00 10.00 H new ATOM 0 HA GLU A 17 18.962 -0.977 0.438 1.00 10.00 H new ATOM 0 HB2 GLU A 17 17.482 -2.212 -0.897 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.669 -1.636 0.544 1.00 10.00 H new ATOM 0 HG2 GLU A 17 15.073 -1.382 -1.148 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.696 0.238 -0.907 1.00 10.00 H new ATOM 295 N ARG A 18 18.592 1.215 -1.988 1.00 10.00 N ATOM 296 CA ARG A 18 19.337 1.773 -3.107 1.00 10.00 C ATOM 297 C ARG A 18 20.761 2.103 -2.661 1.00 10.00 C ATOM 298 O ARG A 18 21.719 1.721 -3.327 1.00 10.00 O ATOM 299 CB ARG A 18 18.609 2.982 -3.715 1.00 10.00 C ATOM 300 CG ARG A 18 19.203 3.381 -5.079 1.00 10.00 C ATOM 301 CD ARG A 18 20.372 4.377 -4.994 1.00 10.00 C ATOM 302 NE ARG A 18 21.127 4.419 -6.256 1.00 10.00 N ATOM 303 CZ ARG A 18 22.060 3.526 -6.629 1.00 10.00 C ATOM 304 NH1 ARG A 18 22.377 2.497 -5.837 1.00 10.00 N ATOM 305 NH2 ARG A 18 22.678 3.667 -7.805 1.00 10.00 N ATOM 0 H ARG A 18 17.751 1.731 -1.731 1.00 10.00 H new ATOM 0 HA ARG A 18 19.401 1.031 -3.903 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.551 2.747 -3.834 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.673 3.827 -3.030 1.00 10.00 H new ATOM 0 HG2 ARG A 18 19.544 2.481 -5.591 1.00 10.00 H new ATOM 0 HG3 ARG A 18 18.414 3.816 -5.692 1.00 10.00 H new ATOM 0 HD2 ARG A 18 19.990 5.371 -4.762 1.00 10.00 H new ATOM 0 HD3 ARG A 18 21.037 4.093 -4.178 1.00 10.00 H new ATOM 0 HE ARG A 18 20.927 5.186 -6.898 1.00 10.00 H new ATOM 0 HH11 ARG A 18 21.909 2.382 -4.938 1.00 10.00 H new ATOM 0 HH12 ARG A 18 23.087 1.826 -6.132 1.00 10.00 H new ATOM 0 HH21 ARG A 18 22.441 4.449 -8.415 1.00 10.00 H new ATOM 0 HH22 ARG A 18 23.387 2.992 -8.093 1.00 10.00 H new ATOM 319 N ASN A 19 20.914 2.807 -1.536 1.00 10.00 N ATOM 320 CA ASN A 19 22.222 3.165 -0.998 1.00 10.00 C ATOM 321 C ASN A 19 23.056 1.910 -0.740 1.00 10.00 C ATOM 322 O ASN A 19 24.255 1.909 -1.011 1.00 10.00 O ATOM 323 CB ASN A 19 22.061 3.997 0.283 1.00 10.00 C ATOM 324 CG ASN A 19 23.314 4.770 0.710 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.193 5.811 1.345 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.524 4.314 0.393 1.00 10.00 N ATOM 0 H ASN A 19 20.132 3.143 -0.975 1.00 10.00 H new ATOM 0 HA ASN A 19 22.750 3.773 -1.733 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.246 4.706 0.139 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.766 3.333 1.096 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.355 4.832 0.679 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.620 3.447 -0.136 1.00 10.00 H new ATOM 333 N LYS A 20 22.441 0.855 -0.197 1.00 10.00 N ATOM 334 CA LYS A 20 23.108 -0.421 0.016 1.00 10.00 C ATOM 335 C LYS A 20 23.612 -0.965 -1.325 1.00 10.00 C ATOM 336 O LYS A 20 24.764 -1.386 -1.428 1.00 10.00 O ATOM 337 CB LYS A 20 22.164 -1.397 0.731 1.00 10.00 C ATOM 338 CG LYS A 20 22.909 -2.645 1.220 1.00 10.00 C ATOM 339 CD LYS A 20 21.935 -3.590 1.936 1.00 10.00 C ATOM 340 CE LYS A 20 22.656 -4.802 2.539 1.00 10.00 C ATOM 341 NZ LYS A 20 23.304 -5.630 1.506 1.00 10.00 N ATOM 0 H LYS A 20 21.467 0.867 0.105 1.00 10.00 H new ATOM 0 HA LYS A 20 23.975 -0.288 0.663 1.00 10.00 H new ATOM 0 HB2 LYS A 20 21.696 -0.896 1.578 1.00 10.00 H new ATOM 0 HB3 LYS A 20 21.363 -1.693 0.053 1.00 10.00 H new ATOM 0 HG2 LYS A 20 23.371 -3.157 0.376 1.00 10.00 H new ATOM 0 HG3 LYS A 20 23.713 -2.357 1.897 1.00 10.00 H new ATOM 0 HD2 LYS A 20 21.416 -3.047 2.725 1.00 10.00 H new ATOM 0 HD3 LYS A 20 21.176 -3.932 1.232 1.00 10.00 H new ATOM 0 HE2 LYS A 20 23.406 -4.460 3.252 1.00 10.00 H new ATOM 0 HE3 LYS A 20 21.941 -5.409 3.095 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.707 -6.482 1.946 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 22.600 -5.908 0.793 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 24.063 -5.085 1.049 1.00 10.00 H new ATOM 355 N GLY A 21 22.777 -0.913 -2.366 1.00 10.00 N ATOM 356 CA GLY A 21 23.158 -1.268 -3.728 1.00 10.00 C ATOM 357 C GLY A 21 24.051 -0.204 -4.380 1.00 10.00 C ATOM 358 O GLY A 21 23.794 0.227 -5.504 1.00 10.00 O ATOM 0 H GLY A 21 21.804 -0.618 -2.281 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.683 -2.223 -3.719 1.00 10.00 H new ATOM 0 HA3 GLY A 21 22.260 -1.404 -4.330 1.00 10.00 H new ATOM 362 N GLN A 22 25.117 0.208 -3.689 1.00 10.00 N ATOM 363 CA GLN A 22 26.071 1.194 -4.174 1.00 10.00 C ATOM 364 C GLN A 22 26.698 0.757 -5.502 1.00 10.00 C ATOM 365 O GLN A 22 27.098 -0.427 -5.582 1.00 10.00 O ATOM 366 CB GLN A 22 27.119 1.486 -3.086 1.00 10.00 C ATOM 367 CG GLN A 22 27.875 0.258 -2.544 1.00 10.00 C ATOM 368 CD GLN A 22 29.311 0.168 -3.056 1.00 10.00 C ATOM 369 OE1 GLN A 22 30.248 0.541 -2.360 1.00 10.00 O ATOM 370 NE2 GLN A 22 29.504 -0.331 -4.272 1.00 10.00 N ATOM 371 OXT GLN A 22 26.786 1.618 -6.403 1.00 10.00 O ATOM 0 H GLN A 22 25.341 -0.145 -2.759 1.00 10.00 H new ATOM 0 HA GLN A 22 25.547 2.126 -4.384 1.00 10.00 H new ATOM 0 HB2 GLN A 22 27.847 2.190 -3.488 1.00 10.00 H new ATOM 0 HB3 GLN A 22 26.622 1.982 -2.252 1.00 10.00 H new ATOM 0 HG2 GLN A 22 27.885 0.296 -1.455 1.00 10.00 H new ATOM 0 HG3 GLN A 22 27.337 -0.647 -2.826 1.00 10.00 H new ATOM 0 HE21 GLN A 22 28.707 -0.634 -4.831 1.00 10.00 H new ATOM 0 HE22 GLN A 22 30.449 -0.411 -4.646 1.00 10.00 H new TER 380 GLN A 22