USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (19 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 NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 20 DSG H2 : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD NoAdj-H: A 20 DSG H : A 20 DSG N : A 19 TYR C :(H bumps) USER MOD Set 1.1: A 1 CYS N :NH3+ 152:sc= 0.223 (180deg=0.0538) USER MOD Set 1.2: A 2 GLN : amide:sc= -0.474 K(o=-0.25,f=-1.2) USER MOD Single : A 3 THR OG1 : rot -20:sc= -0.968 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00162 USER MOD Single : A 14 LYS NZ :NH3+ 168:sc= -0.0328 (180deg=-0.239) USER MOD Single : A 15 TYR OH : rot 59:sc= 1.26 USER MOD Single : A 16 LYS NZ :NH3+ -171:sc= 1.24 (180deg=0.998) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 48:sc= 1.49 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.247 9.054 1.589 1.00 0.00 N ATOM 2 CA CYS A 1 -4.698 7.885 2.246 1.00 0.00 C ATOM 3 C CYS A 1 -5.542 6.669 1.927 1.00 0.00 C ATOM 4 O CYS A 1 -6.607 6.468 2.511 1.00 0.00 O ATOM 5 CB CYS A 1 -4.615 8.099 3.764 1.00 0.00 C ATOM 6 SG CYS A 1 -3.677 9.592 4.273 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.008 9.905 2.137 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.847 9.135 0.632 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.281 8.963 1.525 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.687 7.721 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.627 8.167 4.164 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.151 7.223 4.217 1.00 0.00 H new ATOM 13 N GLN A 2 -5.093 5.880 0.968 1.00 0.00 N ATOM 14 CA GLN A 2 -5.817 4.694 0.548 1.00 0.00 C ATOM 15 C GLN A 2 -5.426 3.521 1.433 1.00 0.00 C ATOM 16 O GLN A 2 -4.400 3.574 2.098 1.00 0.00 O ATOM 17 CB GLN A 2 -5.553 4.348 -0.944 1.00 0.00 C ATOM 18 CG GLN A 2 -5.900 5.459 -1.951 1.00 0.00 C ATOM 19 CD GLN A 2 -4.848 6.560 -2.044 1.00 0.00 C ATOM 20 OE1 GLN A 2 -4.876 7.542 -1.293 1.00 0.00 O ATOM 21 NE2 GLN A 2 -3.952 6.434 -2.986 1.00 0.00 N ATOM 0 H GLN A 2 -4.223 6.041 0.461 1.00 0.00 H new ATOM 0 HA GLN A 2 -6.883 4.898 0.650 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.500 4.093 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.127 3.457 -1.200 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -6.034 5.013 -2.937 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.854 5.905 -1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.957 5.611 -3.588 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.247 7.159 -3.119 1.00 0.00 H new ATOM 30 N THR A 3 -6.236 2.497 1.458 1.00 0.00 N ATOM 31 CA THR A 3 -5.964 1.318 2.245 1.00 0.00 C ATOM 32 C THR A 3 -5.927 0.096 1.329 1.00 0.00 C ATOM 33 O THR A 3 -6.940 -0.282 0.726 1.00 0.00 O ATOM 34 CB THR A 3 -7.029 1.134 3.351 1.00 0.00 C ATOM 35 OG1 THR A 3 -7.101 2.328 4.150 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.705 -0.059 4.251 1.00 0.00 C ATOM 0 H THR A 3 -7.108 2.454 0.931 1.00 0.00 H new ATOM 0 HA THR A 3 -4.996 1.434 2.733 1.00 0.00 H new ATOM 0 HB THR A 3 -7.987 0.944 2.868 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.277 2.846 4.038 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.475 -0.157 5.016 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.671 -0.969 3.651 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.737 0.097 4.728 1.00 0.00 H new ATOM 44 N TRP A 4 -4.764 -0.477 1.205 1.00 0.00 N ATOM 45 CA TRP A 4 -4.528 -1.607 0.345 1.00 0.00 C ATOM 46 C TRP A 4 -4.532 -2.873 1.183 1.00 0.00 C ATOM 47 O TRP A 4 -3.636 -3.083 2.012 1.00 0.00 O ATOM 48 CB TRP A 4 -3.171 -1.451 -0.344 1.00 0.00 C ATOM 49 CG TRP A 4 -2.970 -0.111 -0.982 1.00 0.00 C ATOM 50 CD1 TRP A 4 -2.269 0.939 -0.466 1.00 0.00 C ATOM 51 CD2 TRP A 4 -3.483 0.333 -2.239 1.00 0.00 C ATOM 52 NE1 TRP A 4 -2.308 1.999 -1.329 1.00 0.00 N ATOM 53 CE2 TRP A 4 -3.044 1.656 -2.422 1.00 0.00 C ATOM 54 CE3 TRP A 4 -4.263 -0.259 -3.227 1.00 0.00 C ATOM 55 CZ2 TRP A 4 -3.360 2.394 -3.548 1.00 0.00 C ATOM 56 CZ3 TRP A 4 -4.580 0.478 -4.351 1.00 0.00 C ATOM 57 CH2 TRP A 4 -4.126 1.790 -4.502 1.00 0.00 C ATOM 0 H TRP A 4 -3.933 -0.166 1.709 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.309 -1.665 -0.413 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.381 -1.617 0.388 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.069 -2.225 -1.105 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.758 0.934 0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.858 2.902 -1.178 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.614 -1.275 -3.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.014 3.410 -3.668 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -5.188 0.033 -5.125 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.387 2.339 -5.394 1.00 0.00 H new ATOM 68 N ARG A 5 -5.528 -3.699 0.988 1.00 0.00 N ATOM 69 CA ARG A 5 -5.670 -4.910 1.772 1.00 0.00 C ATOM 70 C ARG A 5 -5.420 -6.121 0.916 1.00 0.00 C ATOM 71 O ARG A 5 -5.991 -6.237 -0.159 1.00 0.00 O ATOM 72 CB ARG A 5 -7.062 -4.996 2.370 1.00 0.00 C ATOM 73 CG ARG A 5 -7.418 -3.849 3.294 1.00 0.00 C ATOM 74 CD ARG A 5 -8.826 -4.005 3.815 1.00 0.00 C ATOM 75 NE ARG A 5 -8.992 -5.227 4.614 1.00 0.00 N ATOM 76 CZ ARG A 5 -9.862 -6.214 4.344 1.00 0.00 C ATOM 77 NH1 ARG A 5 -10.579 -6.190 3.220 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.997 -7.229 5.189 1.00 0.00 N ATOM 0 H ARG A 5 -6.259 -3.558 0.290 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.936 -4.880 2.577 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.791 -5.034 1.560 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.150 -5.932 2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.717 -3.816 4.128 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.324 -2.903 2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.084 -3.138 4.423 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.522 -4.025 2.976 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.400 -5.334 5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.468 -5.420 2.561 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.238 -6.942 3.020 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.440 -7.259 6.043 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.658 -7.979 4.984 1.00 0.00 H new HETATM 92 N DAR A 6 -4.542 -6.986 1.383 1.00 0.00 N HETATM 93 CA DAR A 6 -4.198 -8.237 0.707 1.00 0.00 C HETATM 94 CB DAR A 6 -3.087 -8.955 1.491 1.00 0.00 C HETATM 95 CG DAR A 6 -2.581 -10.239 0.835 1.00 0.00 C HETATM 96 CD DAR A 6 -1.283 -10.710 1.467 1.00 0.00 C HETATM 97 NE DAR A 6 -0.202 -9.718 1.287 1.00 0.00 N HETATM 98 CZ DAR A 6 0.924 -9.657 2.005 1.00 0.00 C HETATM 99 NH1 DAR A 6 1.763 -8.650 1.826 1.00 0.00 N HETATM 100 NH2 DAR A 6 1.232 -10.626 2.862 1.00 0.00 N HETATM 101 C DAR A 6 -3.679 -7.953 -0.688 1.00 0.00 C HETATM 102 O DAR A 6 -4.189 -8.471 -1.687 1.00 0.00 O HETATM 0 HH22 DAR A 6 2.093 -10.571 3.406 1.00 0.00 H new HETATM 0 HH21 DAR A 6 0.607 -11.424 2.976 1.00 0.00 H new HETATM 0 HH12 DAR A 6 2.623 -8.600 2.372 1.00 0.00 H new HETATM 0 HH11 DAR A 6 1.550 -7.924 1.142 1.00 0.00 H new HETATM 0 HG3 DAR A 6 -3.337 -11.019 0.928 1.00 0.00 H new HETATM 0 HG2 DAR A 6 -2.428 -10.069 -0.231 1.00 0.00 H new HETATM 0 HE DAR A 6 -0.326 -9.021 0.553 1.00 0.00 H new HETATM 0 HD3 DAR A 6 -1.439 -10.890 2.531 1.00 0.00 H new HETATM 0 HD2 DAR A 6 -0.984 -11.660 1.023 1.00 0.00 H new HETATM 0 HB3 DAR A 6 -2.248 -8.271 1.617 1.00 0.00 H new HETATM 0 HB2 DAR A 6 -3.458 -9.192 2.488 1.00 0.00 H new HETATM 0 HA DAR A 6 -5.093 -8.857 0.652 1.00 0.00 H new HETATM 0 H DAR A 6 -4.058 -6.720 2.241 1.00 0.00 H new ATOM 116 N VAL A 7 -2.700 -7.103 -0.741 1.00 0.00 N ATOM 117 CA VAL A 7 -2.015 -6.809 -1.956 1.00 0.00 C ATOM 118 C VAL A 7 -0.639 -7.443 -1.884 1.00 0.00 C ATOM 119 O VAL A 7 -0.160 -7.776 -0.770 1.00 0.00 O ATOM 120 CB VAL A 7 -1.898 -5.284 -2.209 1.00 0.00 C ATOM 121 CG1 VAL A 7 -3.278 -4.666 -2.375 1.00 0.00 C ATOM 122 CG2 VAL A 7 -1.150 -4.603 -1.076 1.00 0.00 C ATOM 0 H VAL A 7 -2.352 -6.590 0.069 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.584 -7.217 -2.791 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.334 -5.135 -3.130 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.178 -3.595 -2.552 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.784 -5.128 -3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.862 -4.831 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.081 -3.534 -1.277 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.684 -4.763 -0.139 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.147 -5.023 -0.998 1.00 0.00 H new ATOM 132 N SER A 8 -0.026 -7.628 -3.020 1.00 0.00 N ATOM 133 CA SER A 8 1.276 -8.243 -3.108 1.00 0.00 C ATOM 134 C SER A 8 2.329 -7.373 -2.380 1.00 0.00 C ATOM 135 O SER A 8 2.276 -6.161 -2.469 1.00 0.00 O ATOM 136 CB SER A 8 1.627 -8.408 -4.580 1.00 0.00 C ATOM 137 OG SER A 8 0.548 -9.013 -5.294 1.00 0.00 O ATOM 0 H SER A 8 -0.417 -7.355 -3.921 1.00 0.00 H new ATOM 0 HA SER A 8 1.267 -9.220 -2.624 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.857 -7.435 -5.015 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.523 -9.021 -4.678 1.00 0.00 H new ATOM 0 HG SER A 8 0.793 -9.108 -6.238 1.00 0.00 H new ATOM 143 N PRO A 9 3.256 -7.991 -1.614 1.00 0.00 N ATOM 144 CA PRO A 9 4.313 -7.278 -0.852 1.00 0.00 C ATOM 145 C PRO A 9 5.078 -6.224 -1.666 1.00 0.00 C ATOM 146 O PRO A 9 5.224 -5.077 -1.220 1.00 0.00 O ATOM 147 CB PRO A 9 5.251 -8.401 -0.432 1.00 0.00 C ATOM 148 CG PRO A 9 4.359 -9.576 -0.295 1.00 0.00 C ATOM 149 CD PRO A 9 3.330 -9.447 -1.382 1.00 0.00 C ATOM 0 HA PRO A 9 3.881 -6.708 -0.029 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.027 -8.573 -1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.756 -8.171 0.506 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.920 -10.505 -0.398 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.888 -9.595 0.688 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.629 -9.983 -2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.367 -9.854 -1.074 1.00 0.00 H new ATOM 157 N GLU A 10 5.537 -6.590 -2.859 1.00 0.00 N ATOM 158 CA GLU A 10 6.293 -5.655 -3.683 1.00 0.00 C ATOM 159 C GLU A 10 5.393 -4.505 -4.113 1.00 0.00 C ATOM 160 O GLU A 10 5.776 -3.336 -4.005 1.00 0.00 O ATOM 161 CB GLU A 10 6.945 -6.366 -4.868 1.00 0.00 C ATOM 162 CG GLU A 10 7.901 -5.501 -5.671 1.00 0.00 C ATOM 163 CD GLU A 10 8.688 -6.311 -6.660 1.00 0.00 C ATOM 164 OE1 GLU A 10 8.340 -6.329 -7.861 1.00 0.00 O ATOM 165 OE2 GLU A 10 9.666 -6.970 -6.253 1.00 0.00 O ATOM 0 H GLU A 10 5.401 -7.513 -3.271 1.00 0.00 H new ATOM 0 HA GLU A 10 7.109 -5.235 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.485 -7.238 -4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.162 -6.733 -5.531 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.339 -4.730 -6.198 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.585 -4.990 -4.994 1.00 0.00 H new ATOM 172 N GLU A 11 4.176 -4.849 -4.546 1.00 0.00 N ATOM 173 CA GLU A 11 3.135 -3.865 -4.855 1.00 0.00 C ATOM 174 C GLU A 11 2.915 -2.945 -3.670 1.00 0.00 C ATOM 175 O GLU A 11 2.859 -1.739 -3.820 1.00 0.00 O ATOM 176 CB GLU A 11 1.826 -4.581 -5.177 1.00 0.00 C ATOM 177 CG GLU A 11 1.768 -5.195 -6.549 1.00 0.00 C ATOM 178 CD GLU A 11 1.575 -4.149 -7.605 1.00 0.00 C ATOM 179 OE1 GLU A 11 0.407 -3.800 -7.888 1.00 0.00 O ATOM 180 OE2 GLU A 11 2.558 -3.651 -8.164 1.00 0.00 O ATOM 0 H GLU A 11 3.886 -5.816 -4.692 1.00 0.00 H new ATOM 0 HA GLU A 11 3.457 -3.278 -5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.664 -5.364 -4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.005 -3.871 -5.076 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.689 -5.745 -6.743 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.951 -5.915 -6.593 1.00 0.00 H new ATOM 187 N CYS A 12 2.828 -3.542 -2.497 1.00 0.00 N ATOM 188 CA CYS A 12 2.608 -2.837 -1.253 1.00 0.00 C ATOM 189 C CYS A 12 3.664 -1.762 -1.039 1.00 0.00 C ATOM 190 O CYS A 12 3.326 -0.605 -0.736 1.00 0.00 O ATOM 191 CB CYS A 12 2.592 -3.815 -0.075 1.00 0.00 C ATOM 192 SG CYS A 12 2.114 -3.062 1.504 1.00 0.00 S ATOM 0 H CYS A 12 2.910 -4.552 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 12 1.635 -2.348 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.903 -4.628 -0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.583 -4.257 0.030 1.00 0.00 H new ATOM 197 N ARG A 13 4.944 -2.115 -1.225 1.00 0.00 N ATOM 198 CA ARG A 13 5.989 -1.116 -1.099 1.00 0.00 C ATOM 199 C ARG A 13 5.824 -0.037 -2.156 1.00 0.00 C ATOM 200 O ARG A 13 5.949 1.141 -1.849 1.00 0.00 O ATOM 201 CB ARG A 13 7.404 -1.690 -1.163 1.00 0.00 C ATOM 202 CG ARG A 13 8.451 -0.590 -1.088 1.00 0.00 C ATOM 203 CD ARG A 13 9.866 -1.086 -1.182 1.00 0.00 C ATOM 204 NE ARG A 13 10.777 0.057 -1.280 1.00 0.00 N ATOM 205 CZ ARG A 13 12.080 0.058 -1.017 1.00 0.00 C ATOM 206 NH1 ARG A 13 12.715 -1.059 -0.675 1.00 0.00 N ATOM 207 NH2 ARG A 13 12.746 1.186 -1.126 1.00 0.00 N ATOM 0 H ARG A 13 5.264 -3.056 -1.456 1.00 0.00 H new ATOM 0 HA ARG A 13 5.872 -0.689 -0.103 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.551 -2.392 -0.342 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.529 -2.252 -2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.272 0.123 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.328 -0.049 -0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.111 -1.687 -0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.980 -1.731 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 13 10.370 0.943 -1.581 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.202 -1.938 -0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.715 -1.037 -0.477 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.262 2.039 -1.408 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.746 1.209 -0.929 1.00 0.00 H new ATOM 221 N LYS A 14 5.499 -0.443 -3.382 1.00 0.00 N ATOM 222 CA LYS A 14 5.296 0.504 -4.481 1.00 0.00 C ATOM 223 C LYS A 14 4.215 1.519 -4.119 1.00 0.00 C ATOM 224 O LYS A 14 4.356 2.708 -4.389 1.00 0.00 O ATOM 225 CB LYS A 14 4.909 -0.217 -5.779 1.00 0.00 C ATOM 226 CG LYS A 14 5.931 -1.235 -6.262 1.00 0.00 C ATOM 227 CD LYS A 14 5.513 -1.893 -7.573 1.00 0.00 C ATOM 228 CE LYS A 14 5.419 -0.887 -8.717 1.00 0.00 C ATOM 229 NZ LYS A 14 6.693 -0.162 -8.943 1.00 0.00 N ATOM 0 H LYS A 14 5.370 -1.421 -3.641 1.00 0.00 H new ATOM 0 HA LYS A 14 6.241 1.023 -4.644 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.955 -0.722 -5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.757 0.526 -6.562 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.895 -0.744 -6.395 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.066 -2.002 -5.499 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.231 -2.670 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.548 -2.382 -7.441 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.134 -1.407 -9.631 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.629 -0.168 -8.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.644 0.353 -9.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.851 0.512 -8.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.479 -0.843 -8.975 1.00 0.00 H new ATOM 243 N TYR A 15 3.157 1.047 -3.488 1.00 0.00 N ATOM 244 CA TYR A 15 2.072 1.911 -3.069 1.00 0.00 C ATOM 245 C TYR A 15 2.552 2.883 -1.986 1.00 0.00 C ATOM 246 O TYR A 15 2.333 4.097 -2.088 1.00 0.00 O ATOM 247 CB TYR A 15 0.869 1.106 -2.547 1.00 0.00 C ATOM 248 CG TYR A 15 0.303 0.063 -3.504 1.00 0.00 C ATOM 249 CD1 TYR A 15 0.279 0.263 -4.882 1.00 0.00 C ATOM 250 CD2 TYR A 15 -0.221 -1.123 -3.016 1.00 0.00 C ATOM 251 CE1 TYR A 15 -0.242 -0.692 -5.730 1.00 0.00 C ATOM 252 CE2 TYR A 15 -0.743 -2.077 -3.861 1.00 0.00 C ATOM 253 CZ TYR A 15 -0.749 -1.858 -5.213 1.00 0.00 C ATOM 254 OH TYR A 15 -1.264 -2.814 -6.053 1.00 0.00 O ATOM 0 H TYR A 15 3.026 0.063 -3.253 1.00 0.00 H new ATOM 0 HA TYR A 15 1.748 2.473 -3.945 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.164 0.604 -1.626 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.073 1.804 -2.289 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.674 1.180 -5.293 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.220 -1.303 -1.951 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.251 -0.523 -6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.146 -2.995 -3.459 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.571 -3.104 -6.683 1.00 0.00 H new ATOM 264 N LYS A 16 3.240 2.350 -0.977 1.00 0.00 N ATOM 265 CA LYS A 16 3.734 3.157 0.150 1.00 0.00 C ATOM 266 C LYS A 16 4.743 4.202 -0.314 1.00 0.00 C ATOM 267 O LYS A 16 4.708 5.357 0.109 1.00 0.00 O ATOM 268 CB LYS A 16 4.424 2.282 1.207 1.00 0.00 C ATOM 269 CG LYS A 16 3.574 1.206 1.864 1.00 0.00 C ATOM 270 CD LYS A 16 4.410 0.460 2.897 1.00 0.00 C ATOM 271 CE LYS A 16 3.666 -0.694 3.541 1.00 0.00 C ATOM 272 NZ LYS A 16 4.485 -1.355 4.584 1.00 0.00 N ATOM 0 H LYS A 16 3.471 1.359 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 16 2.860 3.645 0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.283 1.799 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.811 2.935 1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.703 1.656 2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.202 0.511 1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.314 0.081 2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.727 1.158 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.739 -0.329 3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.391 -1.422 2.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.012 -2.227 4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.421 -1.589 4.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.598 -0.714 5.395 1.00 0.00 H new ATOM 286 N GLU A 17 5.621 3.791 -1.184 1.00 0.00 N ATOM 287 CA GLU A 17 6.713 4.619 -1.624 1.00 0.00 C ATOM 288 C GLU A 17 6.269 5.658 -2.668 1.00 0.00 C ATOM 289 O GLU A 17 6.806 6.768 -2.710 1.00 0.00 O ATOM 290 CB GLU A 17 7.856 3.714 -2.117 1.00 0.00 C ATOM 291 CG GLU A 17 9.156 4.416 -2.453 1.00 0.00 C ATOM 292 CD GLU A 17 10.286 3.437 -2.650 1.00 0.00 C ATOM 293 OE1 GLU A 17 11.044 3.181 -1.685 1.00 0.00 O ATOM 294 OE2 GLU A 17 10.440 2.893 -3.756 1.00 0.00 O ATOM 0 H GLU A 17 5.601 2.866 -1.612 1.00 0.00 H new ATOM 0 HA GLU A 17 7.082 5.209 -0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.057 2.965 -1.351 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.514 3.180 -3.003 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.026 5.008 -3.359 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.412 5.110 -1.653 1.00 0.00 H new ATOM 301 N GLU A 18 5.281 5.322 -3.483 1.00 0.00 N ATOM 302 CA GLU A 18 4.810 6.250 -4.499 1.00 0.00 C ATOM 303 C GLU A 18 3.750 7.220 -3.944 1.00 0.00 C ATOM 304 O GLU A 18 3.919 8.438 -4.018 1.00 0.00 O ATOM 305 CB GLU A 18 4.257 5.490 -5.715 1.00 0.00 C ATOM 306 CG GLU A 18 3.836 6.368 -6.890 1.00 0.00 C ATOM 307 CD GLU A 18 4.983 7.169 -7.461 1.00 0.00 C ATOM 308 OE1 GLU A 18 5.128 8.351 -7.118 1.00 0.00 O ATOM 309 OE2 GLU A 18 5.759 6.634 -8.261 1.00 0.00 O ATOM 0 H GLU A 18 4.795 4.425 -3.462 1.00 0.00 H new ATOM 0 HA GLU A 18 5.667 6.845 -4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.015 4.787 -6.060 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.398 4.901 -5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.411 5.740 -7.673 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.049 7.049 -6.566 1.00 0.00 H new ATOM 316 N TYR A 19 2.690 6.688 -3.355 1.00 0.00 N ATOM 317 CA TYR A 19 1.564 7.527 -2.932 1.00 0.00 C ATOM 318 C TYR A 19 1.856 8.333 -1.677 1.00 0.00 C ATOM 319 O TYR A 19 1.443 9.485 -1.565 1.00 0.00 O ATOM 320 CB TYR A 19 0.289 6.709 -2.732 1.00 0.00 C ATOM 321 CG TYR A 19 -0.196 5.983 -3.963 1.00 0.00 C ATOM 322 CD1 TYR A 19 -0.099 4.607 -4.059 1.00 0.00 C ATOM 323 CD2 TYR A 19 -0.750 6.673 -5.026 1.00 0.00 C ATOM 324 CE1 TYR A 19 -0.536 3.938 -5.178 1.00 0.00 C ATOM 325 CE2 TYR A 19 -1.191 6.012 -6.148 1.00 0.00 C ATOM 326 CZ TYR A 19 -1.081 4.641 -6.217 1.00 0.00 C ATOM 327 OH TYR A 19 -1.514 3.971 -7.333 1.00 0.00 O ATOM 0 H TYR A 19 2.580 5.693 -3.158 1.00 0.00 H new ATOM 0 HA TYR A 19 1.411 8.232 -3.749 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.463 5.979 -1.941 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.502 7.374 -2.384 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.328 4.047 -3.240 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.838 7.748 -4.974 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.449 2.863 -5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.621 6.565 -6.970 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.876 4.612 -7.980 1.00 0.00 H new HETATM 337 N DSG A 20 2.548 7.753 -0.739 1.00 0.00 N HETATM 338 CA DSG A 20 2.822 8.458 0.500 1.00 0.00 C HETATM 339 C DSG A 20 2.007 7.874 1.623 1.00 0.00 C HETATM 340 O DSG A 20 2.286 6.776 2.102 1.00 0.00 O HETATM 341 CB DSG A 20 4.311 8.458 0.860 1.00 0.00 C HETATM 342 CG DSG A 20 5.175 9.247 -0.109 1.00 0.00 C HETATM 343 OD1 DSG A 20 4.727 10.210 -0.724 1.00 0.00 O HETATM 344 ND2 DSG A 20 6.417 8.861 -0.239 1.00 0.00 N HETATM 0 HD22 DSG A 20 7.041 9.356 -0.876 1.00 0.00 H new HETATM 0 HD21 DSG A 20 6.762 8.065 0.297 1.00 0.00 H new HETATM 0 HB3 DSG A 20 4.433 8.871 1.861 1.00 0.00 H new HETATM 0 HB2 DSG A 20 4.667 7.428 0.895 1.00 0.00 H new HETATM 0 HA DSG A 20 2.534 9.498 0.348 1.00 0.00 H new ATOM 351 N CYS A 21 0.977 8.579 2.008 1.00 0.00 N ATOM 352 CA CYS A 21 0.096 8.145 3.068 1.00 0.00 C ATOM 353 C CYS A 21 -0.863 7.088 2.563 1.00 0.00 C ATOM 354 O CYS A 21 -1.874 7.396 1.953 1.00 0.00 O ATOM 355 CB CYS A 21 -0.693 9.329 3.653 1.00 0.00 C ATOM 356 SG CYS A 21 -1.894 8.879 4.966 1.00 0.00 S ATOM 0 H CYS A 21 0.721 9.476 1.595 1.00 0.00 H new ATOM 0 HA CYS A 21 0.713 7.717 3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.013 10.053 4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.229 9.825 2.844 1.00 0.00 H new ATOM 361 N VAL A 22 -0.514 5.849 2.748 1.00 0.00 N ATOM 362 CA VAL A 22 -1.373 4.750 2.391 1.00 0.00 C ATOM 363 C VAL A 22 -1.243 3.659 3.414 1.00 0.00 C ATOM 364 O VAL A 22 -0.158 3.418 3.950 1.00 0.00 O ATOM 365 CB VAL A 22 -1.099 4.158 0.960 1.00 0.00 C ATOM 366 CG1 VAL A 22 -1.479 5.130 -0.140 1.00 0.00 C ATOM 367 CG2 VAL A 22 0.349 3.739 0.807 1.00 0.00 C ATOM 0 H VAL A 22 0.379 5.567 3.153 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.386 5.152 2.368 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.731 3.276 0.861 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.273 4.679 -1.111 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.541 5.365 -0.067 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.897 6.045 -0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.507 3.334 -0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.996 4.604 0.954 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.588 2.977 1.549 1.00 0.00 H new ATOM 377 N ARG A 23 -2.327 3.039 3.707 1.00 0.00 N ATOM 378 CA ARG A 23 -2.343 1.929 4.594 1.00 0.00 C ATOM 379 C ARG A 23 -2.191 0.720 3.728 1.00 0.00 C ATOM 380 O ARG A 23 -2.811 0.642 2.675 1.00 0.00 O ATOM 381 CB ARG A 23 -3.666 1.852 5.343 1.00 0.00 C ATOM 382 CG ARG A 23 -4.040 3.108 6.089 1.00 0.00 C ATOM 383 CD ARG A 23 -5.341 2.926 6.833 1.00 0.00 C ATOM 384 NE ARG A 23 -5.220 1.937 7.909 1.00 0.00 N ATOM 385 CZ ARG A 23 -6.215 1.201 8.396 1.00 0.00 C ATOM 386 NH1 ARG A 23 -7.431 1.260 7.859 1.00 0.00 N ATOM 387 NH2 ARG A 23 -5.987 0.399 9.423 1.00 0.00 N ATOM 0 H ARG A 23 -3.242 3.290 3.333 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.551 2.011 5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.458 1.618 4.631 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.620 1.025 6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.248 3.368 6.791 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.130 3.938 5.389 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.657 3.882 7.252 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.117 2.611 6.136 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.295 1.802 8.318 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.608 1.875 7.065 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.186 0.690 8.242 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.055 0.349 9.834 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.743 -0.170 9.804 1.00 0.00 H new ATOM 401 N CYS A 24 -1.386 -0.183 4.113 1.00 0.00 N ATOM 402 CA CYS A 24 -1.155 -1.328 3.308 1.00 0.00 C ATOM 403 C CYS A 24 -0.857 -2.494 4.198 1.00 0.00 C ATOM 404 O CYS A 24 -0.060 -2.377 5.140 1.00 0.00 O ATOM 405 CB CYS A 24 -0.003 -1.065 2.341 1.00 0.00 C ATOM 406 SG CYS A 24 0.252 -2.379 1.123 1.00 0.00 S ATOM 0 H CYS A 24 -0.865 -0.160 4.990 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.042 -1.553 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.190 -0.128 1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.915 -0.932 2.914 1.00 0.00 H new ATOM 411 N THR A 25 -1.506 -3.596 3.942 1.00 0.00 N ATOM 412 CA THR A 25 -1.338 -4.766 4.737 1.00 0.00 C ATOM 413 C THR A 25 -0.011 -5.468 4.428 1.00 0.00 C ATOM 414 O THR A 25 0.060 -6.322 3.518 1.00 0.00 O ATOM 415 CB THR A 25 -2.515 -5.724 4.521 1.00 0.00 C ATOM 416 OG1 THR A 25 -2.643 -5.978 3.109 1.00 0.00 O ATOM 417 CG2 THR A 25 -3.807 -5.118 5.052 1.00 0.00 C ATOM 0 H THR A 25 -2.167 -3.701 3.172 1.00 0.00 H new ATOM 0 HA THR A 25 -1.315 -4.462 5.783 1.00 0.00 H new ATOM 0 HB THR A 25 -2.329 -6.653 5.060 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.765 -6.203 2.736 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.630 -5.814 4.889 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.705 -4.921 6.119 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.013 -4.184 4.529 1.00 0.00 H new ATOM 425 N GLU A 26 1.015 -5.061 5.150 1.00 0.00 N ATOM 426 CA GLU A 26 2.370 -5.589 5.098 1.00 0.00 C ATOM 427 C GLU A 26 3.212 -4.652 5.955 1.00 0.00 C ATOM 428 O GLU A 26 3.870 -3.751 5.418 1.00 0.00 O ATOM 429 CB GLU A 26 2.917 -5.661 3.640 1.00 0.00 C ATOM 430 CG GLU A 26 4.299 -6.298 3.479 1.00 0.00 C ATOM 431 CD GLU A 26 4.396 -7.689 4.068 1.00 0.00 C ATOM 432 OE1 GLU A 26 5.077 -7.866 5.096 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.794 -8.641 3.522 1.00 0.00 O ATOM 434 OXT GLU A 26 3.103 -4.743 7.193 1.00 0.00 O ATOM 0 H GLU A 26 0.922 -4.307 5.831 1.00 0.00 H new ATOM 0 HA GLU A 26 2.400 -6.614 5.469 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.206 -6.221 3.032 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.954 -4.650 3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.548 -6.343 2.419 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.043 -5.658 3.954 1.00 0.00 H new TER 441 GLU A 26