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 13 MET CE :methyl -169:sc= 0 (180deg=-0.143) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 152:sc= 0 (180deg=0.0622) USER MOD Set 2.1: A 11 GLN : amide:sc= -0.133 X(o=0.15,f=-0.25) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.284 K(o=0.15,f=-1.5) 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 7 TYR OH : rot 30:sc= 0.941 USER MOD Single : A 19 ASN : amide:sc= 1.12 K(o=1.1,f=-0.00044) USER MOD Single : A 20 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0316) USER MOD Single : A 22 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.194 7.082 -1.080 1.00 10.00 N ATOM 2 CA PHE A 1 -2.261 7.411 0.013 1.00 10.00 C ATOM 3 C PHE A 1 -2.510 6.488 1.208 1.00 10.00 C ATOM 4 O PHE A 1 -3.604 6.498 1.767 1.00 10.00 O ATOM 5 CB PHE A 1 -2.404 8.884 0.418 1.00 10.00 C ATOM 6 CG PHE A 1 -1.410 9.344 1.468 1.00 10.00 C ATOM 7 CD1 PHE A 1 -1.714 9.216 2.837 1.00 10.00 C ATOM 8 CD2 PHE A 1 -0.181 9.909 1.076 1.00 10.00 C ATOM 9 CE1 PHE A 1 -0.793 9.648 3.807 1.00 10.00 C ATOM 10 CE2 PHE A 1 0.732 10.355 2.048 1.00 10.00 C ATOM 11 CZ PHE A 1 0.427 10.223 3.413 1.00 10.00 C ATOM 0 H1 PHE A 1 -3.019 7.713 -1.888 1.00 10.00 H new ATOM 0 H2 PHE A 1 -3.050 6.095 -1.374 1.00 10.00 H new ATOM 0 H3 PHE A 1 -4.173 7.206 -0.750 1.00 10.00 H new ATOM 0 HA PHE A 1 -1.240 7.257 -0.336 1.00 10.00 H new ATOM 0 HB2 PHE A 1 -2.289 9.505 -0.470 1.00 10.00 H new ATOM 0 HB3 PHE A 1 -3.414 9.049 0.794 1.00 10.00 H new ATOM 0 HD1 PHE A 1 -2.656 8.785 3.142 1.00 10.00 H new ATOM 0 HD2 PHE A 1 0.061 10.000 0.027 1.00 10.00 H new ATOM 0 HE1 PHE A 1 -1.023 9.538 4.856 1.00 10.00 H new ATOM 0 HE2 PHE A 1 1.669 10.799 1.745 1.00 10.00 H new ATOM 0 HZ PHE A 1 1.130 10.563 4.159 1.00 10.00 H new ATOM 23 N VAL A 2 -1.510 5.691 1.591 1.00 10.00 N ATOM 24 CA VAL A 2 -1.587 4.763 2.709 1.00 10.00 C ATOM 25 C VAL A 2 -0.263 4.817 3.484 1.00 10.00 C ATOM 26 O VAL A 2 0.756 4.345 2.981 1.00 10.00 O ATOM 27 CB VAL A 2 -1.957 3.352 2.207 1.00 10.00 C ATOM 28 CG1 VAL A 2 -1.031 2.776 1.125 1.00 10.00 C ATOM 29 CG2 VAL A 2 -2.077 2.376 3.383 1.00 10.00 C ATOM 0 H VAL A 2 -0.606 5.677 1.118 1.00 10.00 H new ATOM 0 HA VAL A 2 -2.380 5.047 3.401 1.00 10.00 H new ATOM 0 HB VAL A 2 -2.923 3.475 1.717 1.00 10.00 H new ATOM 0 HG11 VAL A 2 -1.377 1.782 0.841 1.00 10.00 H new ATOM 0 HG12 VAL A 2 -1.043 3.428 0.251 1.00 10.00 H new ATOM 0 HG13 VAL A 2 -0.015 2.709 1.514 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -2.339 1.386 3.009 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -1.125 2.324 3.912 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -2.853 2.723 4.066 1.00 10.00 H new ATOM 39 N PRO A 3 -0.223 5.396 4.695 1.00 10.00 N ATOM 40 CA PRO A 3 1.008 5.527 5.459 1.00 10.00 C ATOM 41 C PRO A 3 1.354 4.195 6.140 1.00 10.00 C ATOM 42 O PRO A 3 1.482 4.136 7.359 1.00 10.00 O ATOM 43 CB PRO A 3 0.721 6.666 6.447 1.00 10.00 C ATOM 44 CG PRO A 3 -0.773 6.504 6.730 1.00 10.00 C ATOM 45 CD PRO A 3 -1.332 6.036 5.387 1.00 10.00 C ATOM 0 HA PRO A 3 1.882 5.760 4.851 1.00 10.00 H new ATOM 0 HB2 PRO A 3 1.317 6.573 7.355 1.00 10.00 H new ATOM 0 HB3 PRO A 3 0.947 7.641 6.016 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -0.957 5.775 7.519 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.227 7.442 7.050 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -2.158 5.339 5.529 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.719 6.876 4.811 1.00 10.00 H new ATOM 53 N ILE A 4 1.543 3.134 5.347 1.00 10.00 N ATOM 54 CA ILE A 4 1.702 1.748 5.785 1.00 10.00 C ATOM 55 C ILE A 4 2.630 1.617 6.985 1.00 10.00 C ATOM 56 O ILE A 4 2.260 1.076 8.024 1.00 10.00 O ATOM 57 CB ILE A 4 2.188 0.823 4.639 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.690 1.510 3.352 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.071 -0.157 4.261 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.921 2.410 3.507 1.00 10.00 C ATOM 0 H ILE A 4 1.591 3.227 4.332 1.00 10.00 H new ATOM 0 HA ILE A 4 0.707 1.424 6.091 1.00 10.00 H new ATOM 0 HB ILE A 4 3.065 0.330 5.058 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.919 0.738 2.617 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.876 2.108 2.942 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.414 -0.806 3.456 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.809 -0.762 5.129 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.195 0.400 3.930 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.183 2.838 2.539 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.699 3.212 4.211 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.758 1.820 3.881 1.00 10.00 H new ATOM 72 N PHE A 5 3.846 2.125 6.808 1.00 10.00 N ATOM 73 CA PHE A 5 4.860 2.188 7.848 1.00 10.00 C ATOM 74 C PHE A 5 5.194 3.652 8.110 1.00 10.00 C ATOM 75 O PHE A 5 6.284 3.945 8.588 1.00 10.00 O ATOM 76 CB PHE A 5 6.109 1.415 7.393 1.00 10.00 C ATOM 77 CG PHE A 5 5.829 0.083 6.718 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.960 -0.847 7.320 1.00 10.00 C ATOM 79 CD2 PHE A 5 6.369 -0.193 5.447 1.00 10.00 C ATOM 80 CE1 PHE A 5 4.610 -2.029 6.642 1.00 10.00 C ATOM 81 CE2 PHE A 5 6.022 -1.374 4.771 1.00 10.00 C ATOM 82 CZ PHE A 5 5.138 -2.290 5.366 1.00 10.00 C ATOM 0 H PHE A 5 4.158 2.512 5.917 1.00 10.00 H new ATOM 0 HA PHE A 5 4.494 1.733 8.769 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.675 2.042 6.704 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.745 1.239 8.261 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.561 -0.653 8.305 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.053 0.507 4.990 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.935 -2.736 7.102 1.00 10.00 H new ATOM 0 HE2 PHE A 5 6.434 -1.578 3.794 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.864 -3.194 4.843 1.00 10.00 H new ATOM 92 N THR A 6 4.273 4.562 7.768 1.00 10.00 N ATOM 93 CA THR A 6 4.524 5.999 7.725 1.00 10.00 C ATOM 94 C THR A 6 5.605 6.279 6.675 1.00 10.00 C ATOM 95 O THR A 6 6.794 6.218 6.978 1.00 10.00 O ATOM 96 CB THR A 6 4.861 6.555 9.119 1.00 10.00 C ATOM 97 OG1 THR A 6 3.847 6.163 10.021 1.00 10.00 O ATOM 98 CG2 THR A 6 4.918 8.086 9.112 1.00 10.00 C ATOM 0 H THR A 6 3.319 4.311 7.510 1.00 10.00 H new ATOM 0 HA THR A 6 3.620 6.528 7.424 1.00 10.00 H new ATOM 0 HB THR A 6 5.835 6.165 9.414 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.052 6.510 10.914 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.158 8.446 10.112 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.685 8.418 8.413 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.951 8.485 8.806 1.00 10.00 H new ATOM 106 N TYR A 7 5.172 6.560 5.437 1.00 10.00 N ATOM 107 CA TYR A 7 5.979 6.666 4.219 1.00 10.00 C ATOM 108 C TYR A 7 7.460 6.971 4.428 1.00 10.00 C ATOM 109 O TYR A 7 8.302 6.222 3.951 1.00 10.00 O ATOM 110 CB TYR A 7 5.351 7.677 3.252 1.00 10.00 C ATOM 111 CG TYR A 7 4.161 7.136 2.486 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.373 6.227 1.432 1.00 10.00 C ATOM 113 CD2 TYR A 7 2.856 7.570 2.783 1.00 10.00 C ATOM 114 CE1 TYR A 7 3.290 5.770 0.665 1.00 10.00 C ATOM 115 CE2 TYR A 7 1.773 7.112 2.014 1.00 10.00 C ATOM 116 CZ TYR A 7 1.991 6.225 0.946 1.00 10.00 C ATOM 117 OH TYR A 7 0.943 5.821 0.174 1.00 10.00 O ATOM 0 H TYR A 7 4.184 6.730 5.251 1.00 10.00 H new ATOM 0 HA TYR A 7 5.967 5.664 3.789 1.00 10.00 H new ATOM 0 HB2 TYR A 7 5.039 8.557 3.814 1.00 10.00 H new ATOM 0 HB3 TYR A 7 6.110 8.005 2.541 1.00 10.00 H new ATOM 0 HD1 TYR A 7 5.372 5.880 1.213 1.00 10.00 H new ATOM 0 HD2 TYR A 7 2.687 8.254 3.601 1.00 10.00 H new ATOM 0 HE1 TYR A 7 3.455 5.069 -0.140 1.00 10.00 H new ATOM 0 HE2 TYR A 7 0.771 7.442 2.244 1.00 10.00 H new ATOM 0 HH TYR A 7 1.124 4.926 -0.181 1.00 10.00 H new ATOM 127 N GLY A 8 7.776 8.060 5.130 1.00 10.00 N ATOM 128 CA GLY A 8 9.141 8.461 5.464 1.00 10.00 C ATOM 129 C GLY A 8 10.060 7.278 5.797 1.00 10.00 C ATOM 130 O GLY A 8 11.176 7.197 5.285 1.00 10.00 O ATOM 0 H GLY A 8 7.071 8.703 5.491 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.564 9.015 4.626 1.00 10.00 H new ATOM 0 HA3 GLY A 8 9.114 9.141 6.315 1.00 10.00 H new ATOM 134 N GLU A 9 9.587 6.342 6.626 1.00 10.00 N ATOM 135 CA GLU A 9 10.337 5.150 6.990 1.00 10.00 C ATOM 136 C GLU A 9 10.643 4.308 5.748 1.00 10.00 C ATOM 137 O GLU A 9 11.787 3.918 5.516 1.00 10.00 O ATOM 138 CB GLU A 9 9.548 4.325 8.018 1.00 10.00 C ATOM 139 CG GLU A 9 9.145 5.120 9.271 1.00 10.00 C ATOM 140 CD GLU A 9 10.354 5.687 10.003 1.00 10.00 C ATOM 141 OE1 GLU A 9 10.989 4.908 10.744 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.657 6.879 9.776 1.00 10.00 O ATOM 0 H GLU A 9 8.667 6.397 7.063 1.00 10.00 H new ATOM 0 HA GLU A 9 11.283 5.455 7.437 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.649 3.933 7.543 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.149 3.467 8.320 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.480 5.935 8.984 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.584 4.473 9.945 1.00 10.00 H new ATOM 149 N LEU A 10 9.613 4.028 4.944 1.00 10.00 N ATOM 150 CA LEU A 10 9.753 3.252 3.722 1.00 10.00 C ATOM 151 C LEU A 10 10.724 3.957 2.779 1.00 10.00 C ATOM 152 O LEU A 10 11.615 3.323 2.221 1.00 10.00 O ATOM 153 CB LEU A 10 8.377 3.028 3.075 1.00 10.00 C ATOM 154 CG LEU A 10 8.432 2.248 1.751 1.00 10.00 C ATOM 155 CD1 LEU A 10 9.052 0.854 1.917 1.00 10.00 C ATOM 156 CD2 LEU A 10 7.012 2.105 1.193 1.00 10.00 C ATOM 0 H LEU A 10 8.659 4.337 5.128 1.00 10.00 H new ATOM 0 HA LEU A 10 10.164 2.269 3.952 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.740 2.490 3.777 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.908 3.996 2.896 1.00 10.00 H new ATOM 0 HG LEU A 10 9.066 2.809 1.064 1.00 10.00 H new ATOM 0 HD11 LEU A 10 9.067 0.345 0.953 1.00 10.00 H new ATOM 0 HD12 LEU A 10 10.071 0.951 2.292 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.459 0.274 2.624 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.044 1.553 0.254 1.00 10.00 H new ATOM 0 HD22 LEU A 10 6.392 1.567 1.910 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.589 3.094 1.018 1.00 10.00 H new ATOM 168 N GLN A 11 10.582 5.272 2.609 1.00 10.00 N ATOM 169 CA GLN A 11 11.468 6.016 1.730 1.00 10.00 C ATOM 170 C GLN A 11 12.909 5.942 2.237 1.00 10.00 C ATOM 171 O GLN A 11 13.818 5.695 1.448 1.00 10.00 O ATOM 172 CB GLN A 11 10.985 7.460 1.514 1.00 10.00 C ATOM 173 CG GLN A 11 9.504 7.590 1.104 1.00 10.00 C ATOM 174 CD GLN A 11 8.983 6.406 0.292 1.00 10.00 C ATOM 175 OE1 GLN A 11 8.051 5.726 0.708 1.00 10.00 O ATOM 176 NE2 GLN A 11 9.598 6.131 -0.855 1.00 10.00 N ATOM 0 H GLN A 11 9.866 5.835 3.067 1.00 10.00 H new ATOM 0 HA GLN A 11 11.445 5.548 0.746 1.00 10.00 H new ATOM 0 HB2 GLN A 11 11.144 8.023 2.434 1.00 10.00 H new ATOM 0 HB3 GLN A 11 11.603 7.924 0.745 1.00 10.00 H new ATOM 0 HG2 GLN A 11 8.896 7.698 2.002 1.00 10.00 H new ATOM 0 HG3 GLN A 11 9.377 8.502 0.521 1.00 10.00 H new ATOM 0 HE21 GLN A 11 10.370 6.717 -1.173 1.00 10.00 H new ATOM 0 HE22 GLN A 11 9.297 5.334 -1.417 1.00 10.00 H new ATOM 185 N ARG A 12 13.129 6.108 3.544 1.00 10.00 N ATOM 186 CA ARG A 12 14.458 5.941 4.117 1.00 10.00 C ATOM 187 C ARG A 12 15.002 4.541 3.811 1.00 10.00 C ATOM 188 O ARG A 12 16.142 4.410 3.372 1.00 10.00 O ATOM 189 CB ARG A 12 14.448 6.241 5.622 1.00 10.00 C ATOM 190 CG ARG A 12 15.887 6.281 6.160 1.00 10.00 C ATOM 191 CD ARG A 12 15.953 6.691 7.634 1.00 10.00 C ATOM 192 NE ARG A 12 15.300 5.702 8.504 1.00 10.00 N ATOM 193 CZ ARG A 12 14.073 5.804 9.039 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.275 6.835 8.743 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.655 4.853 9.880 1.00 10.00 N ATOM 0 H ARG A 12 12.405 6.357 4.218 1.00 10.00 H new ATOM 0 HA ARG A 12 15.132 6.662 3.654 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.955 7.195 5.808 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.875 5.478 6.149 1.00 10.00 H new ATOM 0 HG2 ARG A 12 16.344 5.299 6.039 1.00 10.00 H new ATOM 0 HG3 ARG A 12 16.474 6.981 5.565 1.00 10.00 H new ATOM 0 HD2 ARG A 12 16.995 6.807 7.933 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.474 7.662 7.763 1.00 10.00 H new ATOM 0 HE ARG A 12 15.830 4.858 8.722 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.596 7.560 8.101 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.346 6.896 9.159 1.00 10.00 H new ATOM 0 HH21 ARG A 12 14.265 4.067 10.105 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.726 4.913 10.297 1.00 10.00 H new ATOM 209 N MET A 13 14.192 3.498 4.020 1.00 10.00 N ATOM 210 CA MET A 13 14.579 2.133 3.681 1.00 10.00 C ATOM 211 C MET A 13 14.974 2.030 2.204 1.00 10.00 C ATOM 212 O MET A 13 16.047 1.519 1.896 1.00 10.00 O ATOM 213 CB MET A 13 13.462 1.145 4.045 1.00 10.00 C ATOM 214 CG MET A 13 13.329 0.952 5.561 1.00 10.00 C ATOM 215 SD MET A 13 14.673 0.066 6.398 1.00 10.00 S ATOM 216 CE MET A 13 14.518 -1.581 5.668 1.00 10.00 C ATOM 0 H MET A 13 13.259 3.579 4.425 1.00 10.00 H new ATOM 0 HA MET A 13 15.456 1.865 4.271 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.515 1.505 3.642 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.663 0.183 3.574 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.233 1.936 6.021 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.399 0.418 5.754 1.00 10.00 H new ATOM 0 HE1 MET A 13 15.142 -2.284 6.220 1.00 10.00 H new ATOM 0 HE2 MET A 13 13.478 -1.904 5.716 1.00 10.00 H new ATOM 0 HE3 MET A 13 14.840 -1.549 4.627 1.00 10.00 H new ATOM 226 N GLN A 14 14.142 2.530 1.284 1.00 10.00 N ATOM 227 CA GLN A 14 14.462 2.522 -0.140 1.00 10.00 C ATOM 228 C GLN A 14 15.794 3.232 -0.409 1.00 10.00 C ATOM 229 O GLN A 14 16.647 2.693 -1.113 1.00 10.00 O ATOM 230 CB GLN A 14 13.333 3.154 -0.967 1.00 10.00 C ATOM 231 CG GLN A 14 12.064 2.292 -0.990 1.00 10.00 C ATOM 232 CD GLN A 14 11.010 2.891 -1.917 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.018 3.463 -1.474 1.00 10.00 O ATOM 234 NE2 GLN A 14 11.215 2.776 -3.226 1.00 10.00 N ATOM 0 H GLN A 14 13.238 2.947 1.506 1.00 10.00 H new ATOM 0 HA GLN A 14 14.563 1.482 -0.449 1.00 10.00 H new ATOM 0 HB2 GLN A 14 13.094 4.135 -0.558 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.680 3.311 -1.988 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.312 1.283 -1.320 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.660 2.207 0.019 1.00 10.00 H new ATOM 0 HE21 GLN A 14 12.046 2.297 -3.572 1.00 10.00 H new ATOM 0 HE22 GLN A 14 10.541 3.167 -3.884 1.00 10.00 H new ATOM 243 N GLU A 15 15.983 4.432 0.145 1.00 10.00 N ATOM 244 CA GLU A 15 17.231 5.169 -0.005 1.00 10.00 C ATOM 245 C GLU A 15 18.413 4.333 0.485 1.00 10.00 C ATOM 246 O GLU A 15 19.405 4.200 -0.229 1.00 10.00 O ATOM 247 CB GLU A 15 17.157 6.514 0.733 1.00 10.00 C ATOM 248 CG GLU A 15 16.235 7.516 0.023 1.00 10.00 C ATOM 249 CD GLU A 15 16.773 7.926 -1.345 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.919 8.424 -1.379 1.00 10.00 O ATOM 251 OE2 GLU A 15 16.034 7.722 -2.333 1.00 10.00 O ATOM 0 H GLU A 15 15.279 4.913 0.705 1.00 10.00 H new ATOM 0 HA GLU A 15 17.385 5.376 -1.064 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.798 6.350 1.749 1.00 10.00 H new ATOM 0 HB3 GLU A 15 18.158 6.938 0.813 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.245 7.075 -0.095 1.00 10.00 H new ATOM 0 HG3 GLU A 15 16.117 8.403 0.646 1.00 10.00 H new ATOM 258 N LYS A 16 18.320 3.768 1.689 1.00 10.00 N ATOM 259 CA LYS A 16 19.363 2.920 2.249 1.00 10.00 C ATOM 260 C LYS A 16 19.665 1.753 1.301 1.00 10.00 C ATOM 261 O LYS A 16 20.821 1.513 0.954 1.00 10.00 O ATOM 262 CB LYS A 16 18.926 2.446 3.642 1.00 10.00 C ATOM 263 CG LYS A 16 19.959 1.521 4.300 1.00 10.00 C ATOM 264 CD LYS A 16 19.617 1.227 5.768 1.00 10.00 C ATOM 265 CE LYS A 16 18.187 0.709 5.977 1.00 10.00 C ATOM 266 NZ LYS A 16 17.878 -0.448 5.117 1.00 10.00 N ATOM 0 H LYS A 16 17.514 3.888 2.303 1.00 10.00 H new ATOM 0 HA LYS A 16 20.290 3.482 2.359 1.00 10.00 H new ATOM 0 HB2 LYS A 16 18.760 3.313 4.282 1.00 10.00 H new ATOM 0 HB3 LYS A 16 17.973 1.922 3.562 1.00 10.00 H new ATOM 0 HG2 LYS A 16 20.012 0.584 3.746 1.00 10.00 H new ATOM 0 HG3 LYS A 16 20.946 1.981 4.243 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.321 0.490 6.155 1.00 10.00 H new ATOM 0 HD3 LYS A 16 19.754 2.137 6.353 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.054 0.428 7.022 1.00 10.00 H new ATOM 0 HE3 LYS A 16 17.479 1.511 5.770 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 17.159 -1.041 5.578 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 17.515 -0.113 4.202 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 18.742 -1.007 4.963 1.00 10.00 H new ATOM 280 N GLU A 17 18.623 1.037 0.874 1.00 10.00 N ATOM 281 CA GLU A 17 18.738 -0.077 -0.056 1.00 10.00 C ATOM 282 C GLU A 17 19.464 0.363 -1.328 1.00 10.00 C ATOM 283 O GLU A 17 20.380 -0.321 -1.774 1.00 10.00 O ATOM 284 CB GLU A 17 17.345 -0.636 -0.367 1.00 10.00 C ATOM 285 CG GLU A 17 16.752 -1.368 0.848 1.00 10.00 C ATOM 286 CD GLU A 17 15.237 -1.532 0.745 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.736 -1.572 -0.401 1.00 10.00 O ATOM 288 OE2 GLU A 17 14.605 -1.619 1.820 1.00 10.00 O ATOM 0 H GLU A 17 17.665 1.221 1.171 1.00 10.00 H new ATOM 0 HA GLU A 17 19.330 -0.871 0.400 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.682 0.177 -0.663 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.406 -1.321 -1.213 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.216 -2.350 0.939 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.994 -0.815 1.756 1.00 10.00 H new ATOM 295 N ARG A 18 19.080 1.503 -1.905 1.00 10.00 N ATOM 296 CA ARG A 18 19.742 2.024 -3.095 1.00 10.00 C ATOM 297 C ARG A 18 21.207 2.365 -2.813 1.00 10.00 C ATOM 298 O ARG A 18 22.087 2.033 -3.604 1.00 10.00 O ATOM 299 CB ARG A 18 18.993 3.250 -3.638 1.00 10.00 C ATOM 300 CG ARG A 18 17.680 2.904 -4.356 1.00 10.00 C ATOM 301 CD ARG A 18 17.846 2.605 -5.857 1.00 10.00 C ATOM 302 NE ARG A 18 18.378 1.260 -6.126 1.00 10.00 N ATOM 303 CZ ARG A 18 19.663 0.933 -6.339 1.00 10.00 C ATOM 304 NH1 ARG A 18 20.638 1.844 -6.297 1.00 10.00 N ATOM 305 NH2 ARG A 18 20.002 -0.340 -6.553 1.00 10.00 N ATOM 0 H ARG A 18 18.312 2.082 -1.564 1.00 10.00 H new ATOM 0 HA ARG A 18 19.724 1.244 -3.856 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.777 3.928 -2.812 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.644 3.786 -4.329 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.230 2.037 -3.871 1.00 10.00 H new ATOM 0 HG3 ARG A 18 16.983 3.734 -4.236 1.00 10.00 H new ATOM 0 HD2 ARG A 18 16.880 2.712 -6.351 1.00 10.00 H new ATOM 0 HD3 ARG A 18 18.513 3.347 -6.297 1.00 10.00 H new ATOM 0 HE ARG A 18 17.701 0.497 -6.154 1.00 10.00 H new ATOM 0 HH11 ARG A 18 20.416 2.820 -6.099 1.00 10.00 H new ATOM 0 HH12 ARG A 18 21.605 1.564 -6.463 1.00 10.00 H new ATOM 0 HH21 ARG A 18 19.285 -1.065 -6.555 1.00 10.00 H new ATOM 0 HH22 ARG A 18 20.978 -0.588 -6.715 1.00 10.00 H new ATOM 319 N ASN A 19 21.476 3.036 -1.690 1.00 10.00 N ATOM 320 CA ASN A 19 22.830 3.416 -1.299 1.00 10.00 C ATOM 321 C ASN A 19 23.707 2.176 -1.143 1.00 10.00 C ATOM 322 O ASN A 19 24.877 2.201 -1.513 1.00 10.00 O ATOM 323 CB ASN A 19 22.831 4.255 -0.012 1.00 10.00 C ATOM 324 CG ASN A 19 22.610 5.739 -0.295 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.544 6.532 -0.242 1.00 10.00 O ATOM 326 ND2 ASN A 19 21.379 6.138 -0.597 1.00 10.00 N ATOM 0 H ASN A 19 20.758 3.330 -1.028 1.00 10.00 H new ATOM 0 HA ASN A 19 23.246 4.037 -2.092 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.050 3.893 0.657 1.00 10.00 H new ATOM 0 HB3 ASN A 19 23.781 4.122 0.506 1.00 10.00 H new ATOM 0 HD21 ASN A 19 21.195 7.122 -0.791 1.00 10.00 H new ATOM 0 HD22 ASN A 19 20.618 5.460 -0.635 1.00 10.00 H new ATOM 333 N LYS A 20 23.153 1.084 -0.610 1.00 10.00 N ATOM 334 CA LYS A 20 23.843 -0.197 -0.600 1.00 10.00 C ATOM 335 C LYS A 20 24.039 -0.685 -2.042 1.00 10.00 C ATOM 336 O LYS A 20 25.166 -0.929 -2.475 1.00 10.00 O ATOM 337 CB LYS A 20 23.054 -1.193 0.264 1.00 10.00 C ATOM 338 CG LYS A 20 23.833 -2.494 0.499 1.00 10.00 C ATOM 339 CD LYS A 20 22.982 -3.555 1.215 1.00 10.00 C ATOM 340 CE LYS A 20 22.425 -3.099 2.570 1.00 10.00 C ATOM 341 NZ LYS A 20 23.490 -2.644 3.482 1.00 10.00 N ATOM 0 H LYS A 20 22.228 1.067 -0.181 1.00 10.00 H new ATOM 0 HA LYS A 20 24.834 -0.098 -0.157 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.819 -0.733 1.224 1.00 10.00 H new ATOM 0 HB3 LYS A 20 22.105 -1.421 -0.221 1.00 10.00 H new ATOM 0 HG2 LYS A 20 24.175 -2.889 -0.457 1.00 10.00 H new ATOM 0 HG3 LYS A 20 24.722 -2.282 1.093 1.00 10.00 H new ATOM 0 HD2 LYS A 20 22.151 -3.836 0.568 1.00 10.00 H new ATOM 0 HD3 LYS A 20 23.586 -4.450 1.365 1.00 10.00 H new ATOM 0 HE2 LYS A 20 21.711 -2.290 2.414 1.00 10.00 H new ATOM 0 HE3 LYS A 20 21.879 -3.921 3.032 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.080 -2.426 4.413 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 24.203 -3.394 3.585 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 23.939 -1.791 3.093 1.00 10.00 H new ATOM 355 N GLY A 21 22.937 -0.830 -2.783 1.00 10.00 N ATOM 356 CA GLY A 21 22.889 -1.381 -4.130 1.00 10.00 C ATOM 357 C GLY A 21 23.410 -0.402 -5.182 1.00 10.00 C ATOM 358 O GLY A 21 22.690 -0.026 -6.109 1.00 10.00 O ATOM 0 H GLY A 21 22.017 -0.553 -2.441 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.480 -2.296 -4.166 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.862 -1.655 -4.371 1.00 10.00 H new ATOM 362 N GLN A 22 24.681 -0.026 -5.056 1.00 10.00 N ATOM 363 CA GLN A 22 25.391 0.817 -6.007 1.00 10.00 C ATOM 364 C GLN A 22 25.393 0.174 -7.398 1.00 10.00 C ATOM 365 O GLN A 22 25.176 0.925 -8.373 1.00 10.00 O ATOM 366 CB GLN A 22 26.820 1.028 -5.494 1.00 10.00 C ATOM 367 CG GLN A 22 26.823 1.869 -4.210 1.00 10.00 C ATOM 368 CD GLN A 22 27.928 1.439 -3.252 1.00 10.00 C ATOM 369 OE1 GLN A 22 29.000 2.036 -3.222 1.00 10.00 O ATOM 370 NE2 GLN A 22 27.689 0.389 -2.471 1.00 10.00 N ATOM 371 OXT GLN A 22 25.627 -1.054 -7.460 1.00 10.00 O ATOM 0 H GLN A 22 25.259 -0.309 -4.265 1.00 10.00 H new ATOM 0 HA GLN A 22 24.892 1.782 -6.097 1.00 10.00 H new ATOM 0 HB2 GLN A 22 27.288 0.062 -5.302 1.00 10.00 H new ATOM 0 HB3 GLN A 22 27.416 1.524 -6.260 1.00 10.00 H new ATOM 0 HG2 GLN A 22 26.953 2.921 -4.465 1.00 10.00 H new ATOM 0 HG3 GLN A 22 25.857 1.778 -3.714 1.00 10.00 H new ATOM 0 HE21 GLN A 22 26.788 -0.087 -2.518 1.00 10.00 H new ATOM 0 HE22 GLN A 22 28.407 0.060 -1.825 1.00 10.00 H new TER 380 GLN A 22