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 -20:sc= 1.2 USER MOD Set 1.2: A 14 GLN : amide:sc= 0.0976 K(o=1.3,f=0.65) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 178:sc= 0 (180deg=-0.0092) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc=-0.00393 (180deg=-0.117) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 1.03 (180deg=0.988) USER MOD Single : A 22 GLN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.531 6.306 -2.408 1.00 10.00 N ATOM 2 CA PHE A 1 0.986 6.654 -1.049 1.00 10.00 C ATOM 3 C PHE A 1 0.040 6.055 -0.008 1.00 10.00 C ATOM 4 O PHE A 1 -1.146 6.376 -0.009 1.00 10.00 O ATOM 5 CB PHE A 1 1.078 8.177 -0.883 1.00 10.00 C ATOM 6 CG PHE A 1 1.586 8.633 0.473 1.00 10.00 C ATOM 7 CD1 PHE A 1 0.692 8.789 1.551 1.00 10.00 C ATOM 8 CD2 PHE A 1 2.947 8.942 0.649 1.00 10.00 C ATOM 9 CE1 PHE A 1 1.161 9.229 2.801 1.00 10.00 C ATOM 10 CE2 PHE A 1 3.407 9.425 1.886 1.00 10.00 C ATOM 11 CZ PHE A 1 2.518 9.550 2.968 1.00 10.00 C ATOM 0 H1 PHE A 1 1.181 6.718 -3.108 1.00 10.00 H new ATOM 0 H2 PHE A 1 0.517 5.272 -2.515 1.00 10.00 H new ATOM 0 H3 PHE A 1 -0.426 6.683 -2.561 1.00 10.00 H new ATOM 0 HA PHE A 1 1.981 6.236 -0.897 1.00 10.00 H new ATOM 0 HB2 PHE A 1 1.736 8.575 -1.656 1.00 10.00 H new ATOM 0 HB3 PHE A 1 0.091 8.608 -1.051 1.00 10.00 H new ATOM 0 HD1 PHE A 1 -0.357 8.570 1.416 1.00 10.00 H new ATOM 0 HD2 PHE A 1 3.640 8.808 -0.168 1.00 10.00 H new ATOM 0 HE1 PHE A 1 0.478 9.320 3.633 1.00 10.00 H new ATOM 0 HE2 PHE A 1 4.444 9.700 2.006 1.00 10.00 H new ATOM 0 HZ PHE A 1 2.878 9.893 3.927 1.00 10.00 H new ATOM 23 N VAL A 2 0.560 5.203 0.879 1.00 10.00 N ATOM 24 CA VAL A 2 -0.171 4.673 2.020 1.00 10.00 C ATOM 25 C VAL A 2 0.785 4.756 3.213 1.00 10.00 C ATOM 26 O VAL A 2 1.876 4.191 3.135 1.00 10.00 O ATOM 27 CB VAL A 2 -0.608 3.220 1.756 1.00 10.00 C ATOM 28 CG1 VAL A 2 -1.439 2.692 2.934 1.00 10.00 C ATOM 29 CG2 VAL A 2 -1.448 3.102 0.477 1.00 10.00 C ATOM 0 H VAL A 2 1.518 4.859 0.818 1.00 10.00 H new ATOM 0 HA VAL A 2 -1.082 5.240 2.211 1.00 10.00 H new ATOM 0 HB VAL A 2 0.301 2.630 1.637 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -1.741 1.664 2.734 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -0.841 2.724 3.845 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -2.326 3.313 3.061 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -1.737 2.062 0.326 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -2.343 3.717 0.572 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -0.862 3.443 -0.376 1.00 10.00 H new ATOM 39 N PRO A 3 0.441 5.454 4.306 1.00 10.00 N ATOM 40 CA PRO A 3 1.350 5.637 5.426 1.00 10.00 C ATOM 41 C PRO A 3 1.357 4.398 6.331 1.00 10.00 C ATOM 42 O PRO A 3 1.158 4.514 7.537 1.00 10.00 O ATOM 43 CB PRO A 3 0.840 6.902 6.128 1.00 10.00 C ATOM 44 CG PRO A 3 -0.671 6.818 5.907 1.00 10.00 C ATOM 45 CD PRO A 3 -0.779 6.221 4.502 1.00 10.00 C ATOM 0 HA PRO A 3 2.390 5.756 5.123 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.095 6.909 7.188 1.00 10.00 H new ATOM 0 HB3 PRO A 3 1.264 7.807 5.692 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -1.154 6.186 6.653 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.143 7.799 5.967 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -1.660 5.585 4.413 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -0.874 7.004 3.750 1.00 10.00 H new ATOM 53 N ILE A 4 1.631 3.219 5.761 1.00 10.00 N ATOM 54 CA ILE A 4 1.467 1.913 6.399 1.00 10.00 C ATOM 55 C ILE A 4 2.003 1.871 7.826 1.00 10.00 C ATOM 56 O ILE A 4 1.295 1.508 8.762 1.00 10.00 O ATOM 57 CB ILE A 4 2.047 0.765 5.537 1.00 10.00 C ATOM 58 CG1 ILE A 4 3.028 1.162 4.415 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.892 -0.015 4.896 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.309 1.874 4.861 1.00 10.00 C ATOM 0 H ILE A 4 1.986 3.148 4.807 1.00 10.00 H new ATOM 0 HA ILE A 4 0.391 1.754 6.472 1.00 10.00 H new ATOM 0 HB ILE A 4 2.636 0.178 6.242 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.308 0.261 3.870 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.502 1.809 3.713 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.294 -0.825 4.287 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.255 -0.430 5.677 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.305 0.655 4.267 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.920 2.104 3.988 1.00 10.00 H new ATOM 0 HD12 ILE A 4 4.051 2.799 5.377 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.869 1.227 5.536 1.00 10.00 H new ATOM 72 N PHE A 5 3.264 2.255 7.971 1.00 10.00 N ATOM 73 CA PHE A 5 3.884 2.532 9.257 1.00 10.00 C ATOM 74 C PHE A 5 4.585 3.880 9.124 1.00 10.00 C ATOM 75 O PHE A 5 5.687 4.076 9.626 1.00 10.00 O ATOM 76 CB PHE A 5 4.788 1.373 9.700 1.00 10.00 C ATOM 77 CG PHE A 5 5.737 0.822 8.650 1.00 10.00 C ATOM 78 CD1 PHE A 5 5.344 -0.272 7.855 1.00 10.00 C ATOM 79 CD2 PHE A 5 7.053 1.311 8.560 1.00 10.00 C ATOM 80 CE1 PHE A 5 6.258 -0.859 6.961 1.00 10.00 C ATOM 81 CE2 PHE A 5 7.967 0.722 7.668 1.00 10.00 C ATOM 82 CZ PHE A 5 7.572 -0.366 6.874 1.00 10.00 C ATOM 0 H PHE A 5 3.896 2.385 7.181 1.00 10.00 H new ATOM 0 HA PHE A 5 3.152 2.605 10.061 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.378 1.706 10.554 1.00 10.00 H new ATOM 0 HB3 PHE A 5 4.154 0.558 10.049 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.339 -0.661 7.932 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.362 2.141 9.178 1.00 10.00 H new ATOM 0 HE1 PHE A 5 5.950 -1.688 6.341 1.00 10.00 H new ATOM 0 HE2 PHE A 5 8.973 1.107 7.594 1.00 10.00 H new ATOM 0 HZ PHE A 5 8.277 -0.824 6.196 1.00 10.00 H new ATOM 92 N THR A 6 3.907 4.806 8.433 1.00 10.00 N ATOM 93 CA THR A 6 4.437 6.093 7.992 1.00 10.00 C ATOM 94 C THR A 6 5.368 5.864 6.800 1.00 10.00 C ATOM 95 O THR A 6 6.476 5.350 6.951 1.00 10.00 O ATOM 96 CB THR A 6 5.115 6.883 9.127 1.00 10.00 C ATOM 97 OG1 THR A 6 4.291 6.867 10.273 1.00 10.00 O ATOM 98 CG2 THR A 6 5.338 8.342 8.721 1.00 10.00 C ATOM 0 H THR A 6 2.935 4.668 8.157 1.00 10.00 H new ATOM 0 HA THR A 6 3.605 6.722 7.677 1.00 10.00 H new ATOM 0 HB THR A 6 6.076 6.414 9.335 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.725 7.369 10.995 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.818 8.878 9.540 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.976 8.381 7.838 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.379 8.808 8.496 1.00 10.00 H new ATOM 106 N TYR A 7 4.911 6.235 5.599 1.00 10.00 N ATOM 107 CA TYR A 7 5.590 5.884 4.358 1.00 10.00 C ATOM 108 C TYR A 7 7.044 6.341 4.355 1.00 10.00 C ATOM 109 O TYR A 7 7.884 5.660 3.786 1.00 10.00 O ATOM 110 CB TYR A 7 4.842 6.424 3.134 1.00 10.00 C ATOM 111 CG TYR A 7 5.483 6.016 1.817 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.510 4.657 1.448 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.212 6.953 1.061 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.302 4.232 0.365 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.970 6.533 -0.046 1.00 10.00 C ATOM 116 CZ TYR A 7 7.044 5.169 -0.375 1.00 10.00 C ATOM 117 OH TYR A 7 7.854 4.763 -1.396 1.00 10.00 O ATOM 0 H TYR A 7 4.062 6.785 5.466 1.00 10.00 H new ATOM 0 HA TYR A 7 5.590 4.796 4.296 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.813 6.066 3.157 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.802 7.512 3.190 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.921 3.938 1.998 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.189 7.998 1.332 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.340 3.185 0.102 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.497 7.261 -0.645 1.00 10.00 H new ATOM 0 HH TYR A 7 8.061 3.811 -1.291 1.00 10.00 H new ATOM 127 N GLY A 8 7.353 7.462 5.014 1.00 10.00 N ATOM 128 CA GLY A 8 8.716 7.942 5.203 1.00 10.00 C ATOM 129 C GLY A 8 9.692 6.827 5.602 1.00 10.00 C ATOM 130 O GLY A 8 10.818 6.786 5.110 1.00 10.00 O ATOM 0 H GLY A 8 6.649 8.067 5.436 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.063 8.409 4.281 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.720 8.714 5.972 1.00 10.00 H new ATOM 134 N GLU A 9 9.263 5.909 6.474 1.00 10.00 N ATOM 135 CA GLU A 9 10.091 4.792 6.904 1.00 10.00 C ATOM 136 C GLU A 9 10.383 3.867 5.718 1.00 10.00 C ATOM 137 O GLU A 9 11.535 3.555 5.424 1.00 10.00 O ATOM 138 CB GLU A 9 9.377 4.035 8.034 1.00 10.00 C ATOM 139 CG GLU A 9 9.009 4.924 9.231 1.00 10.00 C ATOM 140 CD GLU A 9 10.232 5.580 9.855 1.00 10.00 C ATOM 141 OE1 GLU A 9 10.923 4.883 10.628 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.488 6.757 9.517 1.00 10.00 O ATOM 0 H GLU A 9 8.335 5.924 6.897 1.00 10.00 H new ATOM 0 HA GLU A 9 11.044 5.164 7.281 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.470 3.579 7.638 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.018 3.223 8.378 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.310 5.695 8.908 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.496 4.324 9.983 1.00 10.00 H new ATOM 149 N LEU A 10 9.324 3.442 5.028 1.00 10.00 N ATOM 150 CA LEU A 10 9.402 2.577 3.856 1.00 10.00 C ATOM 151 C LEU A 10 10.292 3.243 2.796 1.00 10.00 C ATOM 152 O LEU A 10 11.184 2.624 2.224 1.00 10.00 O ATOM 153 CB LEU A 10 7.965 2.323 3.363 1.00 10.00 C ATOM 154 CG LEU A 10 7.732 1.087 2.479 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.650 1.044 1.259 1.00 10.00 C ATOM 156 CD2 LEU A 10 7.840 -0.223 3.265 1.00 10.00 C ATOM 0 H LEU A 10 8.368 3.697 5.276 1.00 10.00 H new ATOM 0 HA LEU A 10 9.857 1.614 4.087 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.318 2.240 4.236 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.639 3.202 2.807 1.00 10.00 H new ATOM 0 HG LEU A 10 6.708 1.186 2.119 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.437 0.149 0.675 1.00 10.00 H new ATOM 0 HD12 LEU A 10 8.479 1.927 0.644 1.00 10.00 H new ATOM 0 HD13 LEU A 10 9.690 1.025 1.586 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.667 -1.065 2.595 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.836 -0.305 3.701 1.00 10.00 H new ATOM 0 HD23 LEU A 10 7.094 -0.233 4.060 1.00 10.00 H new ATOM 168 N GLN A 11 10.076 4.535 2.555 1.00 10.00 N ATOM 169 CA GLN A 11 10.875 5.335 1.650 1.00 10.00 C ATOM 170 C GLN A 11 12.344 5.283 2.068 1.00 10.00 C ATOM 171 O GLN A 11 13.205 4.980 1.250 1.00 10.00 O ATOM 172 CB GLN A 11 10.328 6.766 1.620 1.00 10.00 C ATOM 173 CG GLN A 11 10.886 7.558 0.433 1.00 10.00 C ATOM 174 CD GLN A 11 10.262 8.946 0.366 1.00 10.00 C ATOM 175 OE1 GLN A 11 9.474 9.240 -0.525 1.00 10.00 O ATOM 176 NE2 GLN A 11 10.599 9.813 1.317 1.00 10.00 N ATOM 0 H GLN A 11 9.321 5.060 2.997 1.00 10.00 H new ATOM 0 HA GLN A 11 10.814 4.935 0.638 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.240 6.739 1.561 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.584 7.274 2.550 1.00 10.00 H new ATOM 0 HG2 GLN A 11 11.969 7.645 0.525 1.00 10.00 H new ATOM 0 HG3 GLN A 11 10.687 7.020 -0.494 1.00 10.00 H new ATOM 0 HE21 GLN A 11 11.258 9.540 2.046 1.00 10.00 H new ATOM 0 HE22 GLN A 11 10.199 10.751 1.317 1.00 10.00 H new ATOM 185 N ARG A 12 12.646 5.555 3.340 1.00 10.00 N ATOM 186 CA ARG A 12 14.015 5.473 3.827 1.00 10.00 C ATOM 187 C ARG A 12 14.601 4.081 3.562 1.00 10.00 C ATOM 188 O ARG A 12 15.735 3.973 3.101 1.00 10.00 O ATOM 189 CB ARG A 12 14.090 5.870 5.307 1.00 10.00 C ATOM 190 CG ARG A 12 15.555 5.997 5.746 1.00 10.00 C ATOM 191 CD ARG A 12 15.697 6.527 7.177 1.00 10.00 C ATOM 192 NE ARG A 12 15.119 5.601 8.162 1.00 10.00 N ATOM 193 CZ ARG A 12 13.915 5.718 8.744 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.071 6.694 8.392 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.564 4.838 9.687 1.00 10.00 N ATOM 0 H ARG A 12 11.962 5.832 4.044 1.00 10.00 H new ATOM 0 HA ARG A 12 14.628 6.186 3.277 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.572 6.816 5.464 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.583 5.123 5.918 1.00 10.00 H new ATOM 0 HG2 ARG A 12 16.038 5.023 5.674 1.00 10.00 H new ATOM 0 HG3 ARG A 12 16.079 6.664 5.062 1.00 10.00 H new ATOM 0 HD2 ARG A 12 16.751 6.686 7.403 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.204 7.496 7.256 1.00 10.00 H new ATOM 0 HE ARG A 12 15.685 4.795 8.428 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.338 7.364 7.671 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.160 6.768 8.845 1.00 10.00 H new ATOM 0 HH21 ARG A 12 14.207 4.093 9.954 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.653 4.912 10.140 1.00 10.00 H new ATOM 209 N MET A 13 13.830 3.017 3.814 1.00 10.00 N ATOM 210 CA MET A 13 14.252 1.661 3.483 1.00 10.00 C ATOM 211 C MET A 13 14.588 1.550 1.988 1.00 10.00 C ATOM 212 O MET A 13 15.662 1.062 1.644 1.00 10.00 O ATOM 213 CB MET A 13 13.204 0.629 3.923 1.00 10.00 C ATOM 214 CG MET A 13 13.058 0.573 5.451 1.00 10.00 C ATOM 215 SD MET A 13 11.546 -0.221 6.060 1.00 10.00 S ATOM 216 CE MET A 13 11.723 -1.872 5.349 1.00 10.00 C ATOM 0 H MET A 13 12.909 3.075 4.248 1.00 10.00 H new ATOM 0 HA MET A 13 15.163 1.437 4.038 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.241 0.877 3.476 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.485 -0.356 3.549 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.917 0.043 5.862 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.096 1.591 5.840 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.885 -2.495 5.663 1.00 10.00 H new ATOM 0 HE2 MET A 13 11.734 -1.800 4.261 1.00 10.00 H new ATOM 0 HE3 MET A 13 12.656 -2.318 5.693 1.00 10.00 H new ATOM 226 N GLN A 14 13.712 2.029 1.094 1.00 10.00 N ATOM 227 CA GLN A 14 14.001 2.070 -0.341 1.00 10.00 C ATOM 228 C GLN A 14 15.342 2.767 -0.598 1.00 10.00 C ATOM 229 O GLN A 14 16.188 2.225 -1.309 1.00 10.00 O ATOM 230 CB GLN A 14 12.884 2.778 -1.128 1.00 10.00 C ATOM 231 CG GLN A 14 11.543 2.028 -1.118 1.00 10.00 C ATOM 232 CD GLN A 14 10.351 2.873 -1.583 1.00 10.00 C ATOM 233 OE1 GLN A 14 9.216 2.403 -1.592 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.546 4.137 -1.952 1.00 10.00 N ATOM 0 H GLN A 14 12.793 2.395 1.344 1.00 10.00 H new ATOM 0 HA GLN A 14 14.057 1.039 -0.691 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.735 3.774 -0.711 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.208 2.909 -2.160 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.625 1.150 -1.759 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.348 1.668 -0.108 1.00 10.00 H new ATOM 0 HE21 GLN A 14 11.487 4.531 -1.946 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.754 4.712 -2.241 1.00 10.00 H new ATOM 243 N GLU A 15 15.546 3.957 -0.020 1.00 10.00 N ATOM 244 CA GLU A 15 16.800 4.682 -0.176 1.00 10.00 C ATOM 245 C GLU A 15 17.987 3.830 0.281 1.00 10.00 C ATOM 246 O GLU A 15 18.980 3.741 -0.434 1.00 10.00 O ATOM 247 CB GLU A 15 16.787 6.036 0.552 1.00 10.00 C ATOM 248 CG GLU A 15 15.651 6.984 0.133 1.00 10.00 C ATOM 249 CD GLU A 15 15.441 7.029 -1.375 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.299 7.637 -2.048 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.449 6.421 -1.836 1.00 10.00 O ATOM 0 H GLU A 15 14.855 4.433 0.559 1.00 10.00 H new ATOM 0 HA GLU A 15 16.914 4.892 -1.240 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.713 5.855 1.624 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.740 6.535 0.378 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.725 6.668 0.614 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.871 7.989 0.494 1.00 10.00 H new ATOM 258 N LYS A 16 17.896 3.201 1.455 1.00 10.00 N ATOM 259 CA LYS A 16 18.954 2.334 1.958 1.00 10.00 C ATOM 260 C LYS A 16 19.236 1.183 0.985 1.00 10.00 C ATOM 261 O LYS A 16 20.396 0.913 0.672 1.00 10.00 O ATOM 262 CB LYS A 16 18.606 1.814 3.359 1.00 10.00 C ATOM 263 CG LYS A 16 18.723 2.923 4.412 1.00 10.00 C ATOM 264 CD LYS A 16 18.349 2.370 5.794 1.00 10.00 C ATOM 265 CE LYS A 16 18.571 3.399 6.909 1.00 10.00 C ATOM 266 NZ LYS A 16 19.997 3.722 7.089 1.00 10.00 N ATOM 0 H LYS A 16 17.091 3.280 2.077 1.00 10.00 H new ATOM 0 HA LYS A 16 19.868 2.922 2.037 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.592 1.415 3.359 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.272 0.991 3.619 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.740 3.314 4.430 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.067 3.754 4.153 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.304 2.062 5.789 1.00 10.00 H new ATOM 0 HD3 LYS A 16 18.943 1.480 6.000 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.020 4.310 6.676 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.166 3.012 7.844 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.121 4.271 7.964 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.547 2.842 7.152 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.331 4.282 6.279 1.00 10.00 H new ATOM 280 N GLU A 17 18.192 0.496 0.509 1.00 10.00 N ATOM 281 CA GLU A 17 18.350 -0.594 -0.445 1.00 10.00 C ATOM 282 C GLU A 17 19.054 -0.096 -1.709 1.00 10.00 C ATOM 283 O GLU A 17 20.058 -0.668 -2.136 1.00 10.00 O ATOM 284 CB GLU A 17 16.992 -1.235 -0.763 1.00 10.00 C ATOM 285 CG GLU A 17 16.403 -1.984 0.444 1.00 10.00 C ATOM 286 CD GLU A 17 17.284 -3.146 0.891 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.251 -4.184 0.197 1.00 10.00 O ATOM 288 OE2 GLU A 17 17.990 -2.967 1.909 1.00 10.00 O ATOM 0 H GLU A 17 17.225 0.681 0.774 1.00 10.00 H new ATOM 0 HA GLU A 17 18.977 -1.366 0.001 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.294 -0.462 -1.084 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.106 -1.927 -1.597 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.275 -1.288 1.273 1.00 10.00 H new ATOM 0 HG3 GLU A 17 15.413 -2.360 0.187 1.00 10.00 H new ATOM 295 N ARG A 18 18.544 0.988 -2.298 1.00 10.00 N ATOM 296 CA ARG A 18 19.136 1.580 -3.487 1.00 10.00 C ATOM 297 C ARG A 18 20.600 1.946 -3.226 1.00 10.00 C ATOM 298 O ARG A 18 21.467 1.658 -4.047 1.00 10.00 O ATOM 299 CB ARG A 18 18.306 2.794 -3.928 1.00 10.00 C ATOM 300 CG ARG A 18 18.728 3.271 -5.325 1.00 10.00 C ATOM 301 CD ARG A 18 17.905 4.471 -5.808 1.00 10.00 C ATOM 302 NE ARG A 18 16.472 4.149 -5.916 1.00 10.00 N ATOM 303 CZ ARG A 18 15.515 4.476 -5.032 1.00 10.00 C ATOM 304 NH1 ARG A 18 15.822 5.090 -3.886 1.00 10.00 N ATOM 305 NH2 ARG A 18 14.240 4.184 -5.306 1.00 10.00 N ATOM 0 H ARG A 18 17.713 1.474 -1.962 1.00 10.00 H new ATOM 0 HA ARG A 18 19.126 0.856 -4.302 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.248 2.533 -3.933 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.431 3.605 -3.210 1.00 10.00 H new ATOM 0 HG2 ARG A 18 19.784 3.541 -5.310 1.00 10.00 H new ATOM 0 HG3 ARG A 18 18.619 2.450 -6.034 1.00 10.00 H new ATOM 0 HD2 ARG A 18 18.038 5.304 -5.118 1.00 10.00 H new ATOM 0 HD3 ARG A 18 18.277 4.799 -6.779 1.00 10.00 H new ATOM 0 HE ARG A 18 16.178 3.627 -6.742 1.00 10.00 H new ATOM 0 HH11 ARG A 18 16.793 5.316 -3.673 1.00 10.00 H new ATOM 0 HH12 ARG A 18 15.085 5.332 -3.224 1.00 10.00 H new ATOM 0 HH21 ARG A 18 14.000 3.717 -6.180 1.00 10.00 H new ATOM 0 HH22 ARG A 18 13.506 4.428 -4.641 1.00 10.00 H new ATOM 319 N ASN A 19 20.877 2.570 -2.080 1.00 10.00 N ATOM 320 CA ASN A 19 22.213 2.997 -1.694 1.00 10.00 C ATOM 321 C ASN A 19 23.176 1.814 -1.610 1.00 10.00 C ATOM 322 O ASN A 19 24.254 1.872 -2.197 1.00 10.00 O ATOM 323 CB ASN A 19 22.170 3.760 -0.368 1.00 10.00 C ATOM 324 CG ASN A 19 23.576 4.104 0.116 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.046 3.562 1.110 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.264 5.001 -0.583 1.00 10.00 N ATOM 0 H ASN A 19 20.164 2.794 -1.386 1.00 10.00 H new ATOM 0 HA ASN A 19 22.586 3.668 -2.468 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.591 4.675 -0.490 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.660 3.158 0.385 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.209 5.255 -0.296 1.00 10.00 H new ATOM 0 HD22 ASN A 19 23.847 5.435 -1.406 1.00 10.00 H new ATOM 333 N LYS A 20 22.820 0.752 -0.880 1.00 10.00 N ATOM 334 CA LYS A 20 23.708 -0.403 -0.782 1.00 10.00 C ATOM 335 C LYS A 20 23.849 -1.102 -2.138 1.00 10.00 C ATOM 336 O LYS A 20 24.925 -1.592 -2.464 1.00 10.00 O ATOM 337 CB LYS A 20 23.300 -1.354 0.355 1.00 10.00 C ATOM 338 CG LYS A 20 21.988 -2.108 0.106 1.00 10.00 C ATOM 339 CD LYS A 20 21.653 -3.109 1.222 1.00 10.00 C ATOM 340 CE LYS A 20 21.456 -2.465 2.599 1.00 10.00 C ATOM 341 NZ LYS A 20 20.393 -1.447 2.582 1.00 10.00 N ATOM 0 H LYS A 20 21.945 0.671 -0.362 1.00 10.00 H new ATOM 0 HA LYS A 20 24.701 -0.043 -0.512 1.00 10.00 H new ATOM 0 HB2 LYS A 20 24.099 -2.079 0.511 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.207 -0.780 1.277 1.00 10.00 H new ATOM 0 HG2 LYS A 20 21.174 -1.389 0.013 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.055 -2.639 -0.844 1.00 10.00 H new ATOM 0 HD2 LYS A 20 20.745 -3.649 0.952 1.00 10.00 H new ATOM 0 HD3 LYS A 20 22.454 -3.845 1.288 1.00 10.00 H new ATOM 0 HE2 LYS A 20 21.208 -3.236 3.328 1.00 10.00 H new ATOM 0 HE3 LYS A 20 22.391 -2.008 2.923 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 20.245 -1.084 3.545 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 20.672 -0.665 1.956 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 19.511 -1.872 2.233 1.00 10.00 H new ATOM 355 N GLY A 21 22.768 -1.148 -2.926 1.00 10.00 N ATOM 356 CA GLY A 21 22.790 -1.736 -4.256 1.00 10.00 C ATOM 357 C GLY A 21 23.771 -1.005 -5.174 1.00 10.00 C ATOM 358 O GLY A 21 24.674 -1.621 -5.732 1.00 10.00 O ATOM 0 H GLY A 21 21.858 -0.777 -2.653 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.069 -2.787 -4.186 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.790 -1.700 -4.688 1.00 10.00 H new ATOM 362 N GLN A 22 23.577 0.311 -5.319 1.00 10.00 N ATOM 363 CA GLN A 22 24.343 1.210 -6.180 1.00 10.00 C ATOM 364 C GLN A 22 24.803 0.555 -7.492 1.00 10.00 C ATOM 365 O GLN A 22 23.910 0.053 -8.209 1.00 10.00 O ATOM 366 CB GLN A 22 25.455 1.911 -5.380 1.00 10.00 C ATOM 367 CG GLN A 22 26.434 0.959 -4.675 1.00 10.00 C ATOM 368 CD GLN A 22 27.439 1.732 -3.830 1.00 10.00 C ATOM 369 OE1 GLN A 22 28.611 1.837 -4.177 1.00 10.00 O ATOM 370 NE2 GLN A 22 26.988 2.289 -2.711 1.00 10.00 N ATOM 371 OXT GLN A 22 26.020 0.604 -7.780 1.00 10.00 O ATOM 0 H GLN A 22 22.841 0.800 -4.810 1.00 10.00 H new ATOM 0 HA GLN A 22 23.673 1.998 -6.524 1.00 10.00 H new ATOM 0 HB2 GLN A 22 26.018 2.556 -6.055 1.00 10.00 H new ATOM 0 HB3 GLN A 22 24.995 2.557 -4.632 1.00 10.00 H new ATOM 0 HG2 GLN A 22 25.880 0.266 -4.043 1.00 10.00 H new ATOM 0 HG3 GLN A 22 26.962 0.361 -5.417 1.00 10.00 H new ATOM 0 HE21 GLN A 22 26.008 2.185 -2.448 1.00 10.00 H new ATOM 0 HE22 GLN A 22 27.622 2.821 -2.115 1.00 10.00 H new TER 380 GLN A 22