USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 161 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 18 GLN : amide:sc= 1.05 K(o=2.2,f=-2.6) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 1.19 K(o=2.2,f=-7.3!) USER MOD Single : A 1 GLY N :NH3+ 131:sc= 0.529 (180deg=-0.482) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 5 MET CE :methyl 159:sc= -1.1 (180deg=-2.49!) USER MOD Single : A 10 SER OG : rot 68:sc= 1.28 USER MOD Single : A 12 SER OG : rot -156:sc= 1.33 USER MOD Single : A 14 GLN : amide:sc= 0.0905 X(o=0.091,f=-0.089) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.787 0.933 0.085 1.00 0.00 N ATOM 2 CA GLY A 1 0.609 0.724 -1.366 1.00 0.00 C ATOM 3 C GLY A 1 1.710 -0.020 -2.150 1.00 0.00 C ATOM 4 O GLY A 1 1.985 -1.170 -1.824 1.00 0.00 O ATOM 0 H3 GLY A 1 0.602 1.930 0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.324 0.179 -1.509 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.480 1.703 -1.827 1.00 0.00 H new ATOM 8 N PRO A 2 2.204 0.467 -3.310 1.00 0.00 N ATOM 9 CA PRO A 2 2.905 -0.375 -4.296 1.00 0.00 C ATOM 10 C PRO A 2 4.379 -0.735 -3.978 1.00 0.00 C ATOM 11 O PRO A 2 5.301 -0.245 -4.626 1.00 0.00 O ATOM 12 CB PRO A 2 2.719 0.342 -5.641 1.00 0.00 C ATOM 13 CG PRO A 2 2.601 1.810 -5.249 1.00 0.00 C ATOM 14 CD PRO A 2 1.861 1.745 -3.917 1.00 0.00 C ATOM 0 HA PRO A 2 2.467 -1.373 -4.294 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.565 0.171 -6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.827 -0.007 -6.162 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.579 2.281 -5.146 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.047 2.384 -5.992 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.155 2.572 -3.270 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.784 1.825 -4.068 1.00 0.00 H new ATOM 22 N THR A 3 4.605 -1.672 -3.053 1.00 0.00 N ATOM 23 CA THR A 3 5.817 -2.523 -2.936 1.00 0.00 C ATOM 24 C THR A 3 5.379 -3.935 -2.438 1.00 0.00 C ATOM 25 O THR A 3 4.202 -4.241 -2.645 1.00 0.00 O ATOM 26 CB THR A 3 6.908 -1.758 -2.151 1.00 0.00 C ATOM 27 OG1 THR A 3 8.188 -2.037 -2.663 1.00 0.00 O ATOM 28 CG2 THR A 3 7.007 -1.982 -0.652 1.00 0.00 C ATOM 0 H THR A 3 3.921 -1.876 -2.325 1.00 0.00 H new ATOM 0 HA THR A 3 6.313 -2.729 -3.885 1.00 0.00 H new ATOM 0 HB THR A 3 6.578 -0.729 -2.292 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.860 -1.540 -2.151 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.818 -1.377 -0.246 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.068 -1.695 -0.178 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.206 -3.035 -0.454 1.00 0.00 H new ATOM 36 N PRO A 4 6.214 -4.875 -1.923 1.00 0.00 N ATOM 37 CA PRO A 4 5.721 -6.165 -1.390 1.00 0.00 C ATOM 38 C PRO A 4 5.651 -6.312 0.155 1.00 0.00 C ATOM 39 O PRO A 4 5.267 -7.381 0.628 1.00 0.00 O ATOM 40 CB PRO A 4 6.681 -7.198 -1.989 1.00 0.00 C ATOM 41 CG PRO A 4 8.012 -6.460 -1.923 1.00 0.00 C ATOM 42 CD PRO A 4 7.610 -5.039 -2.320 1.00 0.00 C ATOM 0 HA PRO A 4 4.674 -6.282 -1.669 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.697 -8.123 -1.413 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.411 -7.463 -3.011 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.449 -6.496 -0.925 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.747 -6.882 -2.608 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.243 -4.304 -1.823 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.728 -4.888 -3.393 1.00 0.00 H new ATOM 50 N MET A 5 6.035 -5.311 0.960 1.00 0.00 N ATOM 51 CA MET A 5 6.067 -5.429 2.438 1.00 0.00 C ATOM 52 C MET A 5 4.665 -5.323 3.079 1.00 0.00 C ATOM 53 O MET A 5 3.731 -4.764 2.507 1.00 0.00 O ATOM 54 CB MET A 5 7.036 -4.393 3.045 1.00 0.00 C ATOM 55 CG MET A 5 8.393 -4.984 3.462 1.00 0.00 C ATOM 56 SD MET A 5 9.430 -5.738 2.172 1.00 0.00 S ATOM 57 CE MET A 5 9.542 -4.392 0.975 1.00 0.00 C ATOM 0 H MET A 5 6.332 -4.398 0.614 1.00 0.00 H new ATOM 0 HA MET A 5 6.434 -6.429 2.668 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.204 -3.597 2.319 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.566 -3.936 3.916 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.972 -4.190 3.934 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.207 -5.740 4.225 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.412 -4.544 0.337 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.641 -4.374 0.362 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.640 -3.443 1.503 1.00 0.00 H new ATOM 67 N VAL A 6 4.486 -5.827 4.307 1.00 0.00 N ATOM 68 CA VAL A 6 3.145 -6.052 4.888 1.00 0.00 C ATOM 69 C VAL A 6 2.655 -4.918 5.805 1.00 0.00 C ATOM 70 O VAL A 6 2.717 -5.004 7.029 1.00 0.00 O ATOM 71 CB VAL A 6 3.022 -7.482 5.462 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.997 -7.834 6.594 1.00 0.00 C ATOM 73 CG2 VAL A 6 1.578 -7.800 5.875 1.00 0.00 C ATOM 0 H VAL A 6 5.254 -6.090 4.924 1.00 0.00 H new ATOM 0 HA VAL A 6 2.423 -6.001 4.073 1.00 0.00 H new ATOM 0 HB VAL A 6 3.318 -8.122 4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.822 -8.859 6.920 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.022 -7.738 6.235 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.841 -7.155 7.433 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.528 -8.813 6.274 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.254 -7.093 6.639 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.925 -7.720 5.006 1.00 0.00 H new ATOM 83 N GLY A 7 2.089 -3.856 5.215 1.00 0.00 N ATOM 84 CA GLY A 7 1.325 -2.838 5.953 1.00 0.00 C ATOM 85 C GLY A 7 1.380 -1.427 5.355 1.00 0.00 C ATOM 86 O GLY A 7 1.281 -1.250 4.146 1.00 0.00 O ATOM 0 H GLY A 7 2.147 -3.678 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.283 -3.154 6.005 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.697 -2.797 6.977 1.00 0.00 H new ATOM 90 N LEU A 8 1.540 -0.424 6.228 1.00 0.00 N ATOM 91 CA LEU A 8 1.683 1.025 5.979 1.00 0.00 C ATOM 92 C LEU A 8 0.493 1.711 5.277 1.00 0.00 C ATOM 93 O LEU A 8 -0.052 2.661 5.832 1.00 0.00 O ATOM 94 CB LEU A 8 3.028 1.296 5.259 1.00 0.00 C ATOM 95 CG LEU A 8 3.705 2.671 5.412 1.00 0.00 C ATOM 96 CD1 LEU A 8 2.880 3.851 4.900 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.132 2.936 6.857 1.00 0.00 C ATOM 0 H LEU A 8 1.577 -0.622 7.228 1.00 0.00 H new ATOM 0 HA LEU A 8 1.683 1.497 6.961 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.738 0.542 5.599 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.869 1.127 4.194 1.00 0.00 H new ATOM 0 HG LEU A 8 4.584 2.605 4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.437 4.776 5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.675 3.718 3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.939 3.902 5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.605 3.916 6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.256 2.912 7.505 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.839 2.169 7.174 1.00 0.00 H new ATOM 109 N ASP A 9 0.106 1.271 4.074 1.00 0.00 N ATOM 110 CA ASP A 9 -0.456 2.120 3.009 1.00 0.00 C ATOM 111 C ASP A 9 -1.604 3.067 3.421 1.00 0.00 C ATOM 112 O ASP A 9 -1.660 4.199 2.947 1.00 0.00 O ATOM 113 CB ASP A 9 -0.972 1.264 1.835 1.00 0.00 C ATOM 114 CG ASP A 9 0.007 0.392 1.027 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.261 -0.828 1.003 1.00 0.00 O ATOM 0 H ASP A 9 0.176 0.290 3.804 1.00 0.00 H new ATOM 0 HA ASP A 9 0.390 2.749 2.732 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.743 0.603 2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.460 1.939 1.132 1.00 0.00 H new ATOM 120 N SER A 10 -2.529 2.612 4.277 1.00 0.00 N ATOM 121 CA SER A 10 -3.637 3.349 4.932 1.00 0.00 C ATOM 122 C SER A 10 -4.715 3.976 4.026 1.00 0.00 C ATOM 123 O SER A 10 -5.874 4.049 4.423 1.00 0.00 O ATOM 124 CB SER A 10 -3.081 4.407 5.892 1.00 0.00 C ATOM 125 OG SER A 10 -2.271 3.793 6.875 1.00 0.00 O ATOM 0 H SER A 10 -2.528 1.632 4.559 1.00 0.00 H new ATOM 0 HA SER A 10 -4.175 2.562 5.461 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.499 5.143 5.337 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.901 4.944 6.369 1.00 0.00 H new ATOM 0 HG SER A 10 -1.459 3.439 6.455 1.00 0.00 H new ATOM 131 N VAL A 11 -4.372 4.387 2.804 1.00 0.00 N ATOM 132 CA VAL A 11 -5.265 4.841 1.721 1.00 0.00 C ATOM 133 C VAL A 11 -4.829 4.220 0.384 1.00 0.00 C ATOM 134 O VAL A 11 -5.671 3.796 -0.398 1.00 0.00 O ATOM 135 CB VAL A 11 -5.308 6.386 1.625 1.00 0.00 C ATOM 136 CG1 VAL A 11 -6.341 6.866 0.596 1.00 0.00 C ATOM 137 CG2 VAL A 11 -5.669 7.044 2.966 1.00 0.00 C ATOM 0 H VAL A 11 -3.393 4.416 2.518 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.276 4.505 1.953 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.303 6.679 1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.339 7.955 0.560 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -6.087 6.470 -0.387 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.332 6.514 0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.686 8.127 2.847 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.651 6.699 3.288 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.926 6.773 3.716 1.00 0.00 H new ATOM 147 N SER A 12 -3.519 4.069 0.155 1.00 0.00 N ATOM 148 CA SER A 12 -2.893 3.480 -1.051 1.00 0.00 C ATOM 149 C SER A 12 -3.009 1.936 -1.143 1.00 0.00 C ATOM 150 O SER A 12 -2.314 1.302 -1.925 1.00 0.00 O ATOM 151 CB SER A 12 -1.419 3.918 -1.045 1.00 0.00 C ATOM 152 OG SER A 12 -0.821 3.998 -2.317 1.00 0.00 O ATOM 0 H SER A 12 -2.824 4.368 0.838 1.00 0.00 H new ATOM 0 HA SER A 12 -3.427 3.842 -1.930 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.346 4.893 -0.563 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.849 3.218 -0.435 1.00 0.00 H new ATOM 0 HG SER A 12 0.150 3.903 -2.228 1.00 0.00 H new ATOM 158 N GLY A 13 -3.842 1.321 -0.292 1.00 0.00 N ATOM 159 CA GLY A 13 -3.933 -0.106 0.071 1.00 0.00 C ATOM 160 C GLY A 13 -3.493 -1.164 -0.954 1.00 0.00 C ATOM 161 O GLY A 13 -4.297 -1.597 -1.777 1.00 0.00 O ATOM 0 H GLY A 13 -4.542 1.864 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.340 -0.255 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.970 -0.313 0.334 1.00 0.00 H new ATOM 165 N GLN A 14 -2.251 -1.643 -0.835 1.00 0.00 N ATOM 166 CA GLN A 14 -1.719 -2.820 -1.525 1.00 0.00 C ATOM 167 C GLN A 14 -0.764 -3.567 -0.567 1.00 0.00 C ATOM 168 O GLN A 14 -1.238 -4.397 0.205 1.00 0.00 O ATOM 169 CB GLN A 14 -1.137 -2.383 -2.893 1.00 0.00 C ATOM 170 CG GLN A 14 -0.850 -3.492 -3.925 1.00 0.00 C ATOM 171 CD GLN A 14 0.503 -4.200 -3.845 1.00 0.00 C ATOM 172 OE1 GLN A 14 0.622 -5.352 -4.220 1.00 0.00 O ATOM 173 NE2 GLN A 14 1.573 -3.552 -3.443 1.00 0.00 N ATOM 0 H GLN A 14 -1.560 -1.201 -0.229 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.485 -3.552 -1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.831 -1.674 -3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.207 -1.845 -2.708 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.630 -4.247 -3.832 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.943 -3.057 -4.920 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.495 -2.586 -3.125 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.482 -4.015 -3.449 1.00 0.00 H new ATOM 182 N TYR A 15 0.533 -3.238 -0.570 1.00 0.00 N ATOM 183 CA TYR A 15 1.607 -3.749 0.292 1.00 0.00 C ATOM 184 C TYR A 15 2.749 -2.699 0.447 1.00 0.00 C ATOM 185 O TYR A 15 3.821 -2.852 -0.130 1.00 0.00 O ATOM 186 CB TYR A 15 2.115 -5.104 -0.264 1.00 0.00 C ATOM 187 CG TYR A 15 1.238 -6.314 0.007 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.308 -6.965 1.252 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.381 -6.819 -0.992 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.502 -8.090 1.517 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.432 -7.939 -0.736 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.377 -8.573 0.522 1.00 0.00 C ATOM 193 OH TYR A 15 -1.160 -9.656 0.775 1.00 0.00 O ATOM 0 H TYR A 15 0.889 -2.549 -1.232 1.00 0.00 H new ATOM 0 HA TYR A 15 1.217 -3.924 1.295 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.239 -5.006 -1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.103 -5.297 0.155 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.985 -6.600 2.010 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.348 -6.343 -1.961 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.556 -8.581 2.477 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.096 -8.312 -1.501 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.706 -9.856 -0.014 1.00 0.00 H new ATOM 203 N TRP A 16 2.529 -1.625 1.232 1.00 0.00 N ATOM 204 CA TRP A 16 3.535 -0.754 1.911 1.00 0.00 C ATOM 205 C TRP A 16 4.240 0.373 1.083 1.00 0.00 C ATOM 206 O TRP A 16 5.355 0.203 0.610 1.00 0.00 O ATOM 207 CB TRP A 16 4.484 -1.702 2.697 1.00 0.00 C ATOM 208 CG TRP A 16 5.625 -1.243 3.562 1.00 0.00 C ATOM 209 CD1 TRP A 16 6.860 -0.949 3.100 1.00 0.00 C ATOM 210 CD2 TRP A 16 5.768 -1.340 5.018 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.748 -0.888 4.156 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.117 -1.043 5.366 1.00 0.00 C ATOM 213 CE3 TRP A 16 4.922 -1.715 6.081 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.571 -1.021 6.694 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.365 -1.727 7.417 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.688 -1.373 7.727 1.00 0.00 C ATOM 0 H TRP A 16 1.578 -1.313 1.428 1.00 0.00 H new ATOM 0 HA TRP A 16 2.991 -0.089 2.582 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.843 -2.306 3.339 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.918 -2.375 1.957 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.114 -0.786 2.063 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.752 -0.745 4.050 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.904 -2.002 5.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.588 -0.736 6.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.685 -2.010 8.207 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.024 -1.372 8.753 1.00 0.00 H new ATOM 227 N ASP A 17 3.700 1.611 1.001 1.00 0.00 N ATOM 228 CA ASP A 17 4.365 2.778 0.336 1.00 0.00 C ATOM 229 C ASP A 17 5.652 3.306 1.027 1.00 0.00 C ATOM 230 O ASP A 17 6.149 4.387 0.694 1.00 0.00 O ATOM 231 CB ASP A 17 3.457 4.026 0.208 1.00 0.00 C ATOM 232 CG ASP A 17 2.009 3.805 -0.171 1.00 0.00 C ATOM 233 OD1 ASP A 17 1.227 3.585 0.773 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.651 3.865 -1.366 1.00 0.00 O ATOM 0 H ASP A 17 2.787 1.839 1.393 1.00 0.00 H new ATOM 0 HA ASP A 17 4.607 2.337 -0.631 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.478 4.555 1.161 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.901 4.689 -0.535 1.00 0.00 H new ATOM 239 N GLN A 18 6.160 2.646 2.069 1.00 0.00 N ATOM 240 CA GLN A 18 7.242 3.189 2.897 1.00 0.00 C ATOM 241 C GLN A 18 8.506 3.455 2.057 1.00 0.00 C ATOM 242 O GLN A 18 8.926 2.608 1.279 1.00 0.00 O ATOM 243 CB GLN A 18 7.517 2.217 4.046 1.00 0.00 C ATOM 244 CG GLN A 18 7.999 2.858 5.354 1.00 0.00 C ATOM 245 CD GLN A 18 9.513 3.007 5.391 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.066 4.050 5.063 1.00 0.00 O ATOM 247 NE2 GLN A 18 10.233 1.974 5.767 1.00 0.00 N ATOM 0 H GLN A 18 5.836 1.725 2.363 1.00 0.00 H new ATOM 0 HA GLN A 18 6.939 4.151 3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.605 1.657 4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.266 1.496 3.718 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.535 3.838 5.470 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.674 2.249 6.198 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.774 1.105 6.040 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.251 2.041 5.785 1.00 0.00 H new ATOM 256 N HIS A 19 9.119 4.637 2.213 1.00 0.00 N ATOM 257 CA HIS A 19 10.183 5.202 1.352 1.00 0.00 C ATOM 258 C HIS A 19 11.561 4.483 1.324 1.00 0.00 C ATOM 259 O HIS A 19 12.591 5.154 1.261 1.00 0.00 O ATOM 260 CB HIS A 19 10.302 6.715 1.642 1.00 0.00 C ATOM 261 CG HIS A 19 11.029 7.104 2.914 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.176 6.336 4.055 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.731 8.265 3.098 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.959 7.014 4.915 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.306 8.195 4.356 1.00 0.00 N ATOM 0 H HIS A 19 8.878 5.262 2.982 1.00 0.00 H new ATOM 0 HA HIS A 19 9.850 5.018 0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.811 7.185 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.297 7.135 1.681 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.764 5.417 4.216 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.820 9.081 2.396 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.261 6.670 5.893 1.00 0.00 H new ATOM 274 N ALA A 20 11.610 3.155 1.382 1.00 0.00 N ATOM 275 CA ALA A 20 12.800 2.315 1.226 1.00 0.00 C ATOM 276 C ALA A 20 12.450 1.031 0.430 1.00 0.00 C ATOM 277 O ALA A 20 11.290 0.625 0.431 1.00 0.00 O ATOM 278 CB ALA A 20 13.329 1.999 2.633 1.00 0.00 C ATOM 0 H ALA A 20 10.770 2.600 1.549 1.00 0.00 H new ATOM 0 HA ALA A 20 13.575 2.829 0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 20 14.218 1.373 2.555 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.583 2.928 3.143 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.562 1.471 3.200 1.00 0.00 H new ATOM 284 N PRO A 21 13.410 0.369 -0.251 1.00 0.00 N ATOM 285 CA PRO A 21 13.121 -0.820 -1.068 1.00 0.00 C ATOM 286 C PRO A 21 12.818 -2.084 -0.245 1.00 0.00 C ATOM 287 O PRO A 21 12.283 -3.048 -0.783 1.00 0.00 O ATOM 288 CB PRO A 21 14.369 -1.011 -1.937 1.00 0.00 C ATOM 289 CG PRO A 21 15.493 -0.452 -1.065 1.00 0.00 C ATOM 290 CD PRO A 21 14.820 0.725 -0.354 1.00 0.00 C ATOM 0 HA PRO A 21 12.213 -0.666 -1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.533 -2.061 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.288 -0.474 -2.882 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.862 -1.194 -0.357 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.346 -0.129 -1.662 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.256 0.888 0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.950 1.649 -0.917 1.00 0.00 H new ATOM 298 N LEU A 22 13.152 -2.070 1.045 1.00 0.00 N ATOM 299 CA LEU A 22 12.816 -3.054 2.072 1.00 0.00 C ATOM 300 C LEU A 22 12.652 -2.328 3.416 1.00 0.00 C ATOM 301 O LEU A 22 12.852 -1.110 3.489 1.00 0.00 O ATOM 302 CB LEU A 22 13.857 -4.194 2.086 1.00 0.00 C ATOM 303 CG LEU A 22 15.317 -3.809 2.411 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.589 -3.670 3.911 1.00 0.00 C ATOM 305 CD2 LEU A 22 16.264 -4.877 1.858 1.00 0.00 C ATOM 0 H LEU A 22 13.710 -1.308 1.429 1.00 0.00 H new ATOM 0 HA LEU A 22 11.865 -3.540 1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.534 -4.939 2.813 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.844 -4.676 1.109 1.00 0.00 H new ATOM 0 HG LEU A 22 15.486 -2.837 1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.633 -3.398 4.068 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.946 -2.895 4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.382 -4.618 4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 22 17.294 -4.604 2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 22 16.033 -5.840 2.314 1.00 0.00 H new ATOM 0 HD23 LEU A 22 16.140 -4.949 0.777 1.00 0.00 H new ATOM 317 N ALA A 23 12.297 -3.053 4.473 1.00 0.00 N ATOM 318 CA ALA A 23 12.268 -2.525 5.838 1.00 0.00 C ATOM 319 C ALA A 23 12.691 -3.583 6.866 1.00 0.00 C ATOM 320 O ALA A 23 13.461 -3.270 7.775 1.00 0.00 O ATOM 321 CB ALA A 23 10.861 -1.991 6.122 1.00 0.00 C ATOM 0 H ALA A 23 12.019 -4.032 4.408 1.00 0.00 H new ATOM 0 HA ALA A 23 12.990 -1.713 5.927 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.821 -1.593 7.136 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.622 -1.199 5.412 1.00 0.00 H new ATOM 0 HB3 ALA A 23 10.137 -2.800 6.021 1.00 0.00 H new ATOM 327 N ASP A 24 12.187 -4.799 6.673 1.00 0.00 N ATOM 328 CA ASP A 24 12.505 -6.052 7.363 1.00 0.00 C ATOM 329 C ASP A 24 13.667 -6.812 6.683 1.00 0.00 C ATOM 330 O ASP A 24 14.379 -7.543 7.412 1.00 0.00 O ATOM 331 CB ASP A 24 11.207 -6.904 7.414 1.00 0.00 C ATOM 332 CG ASP A 24 9.894 -6.102 7.597 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.427 -5.496 6.595 1.00 0.00 O ATOM 334 OD2 ASP A 24 9.341 -6.106 8.722 1.00 0.00 O ATOM 335 OXT ASP A 24 13.845 -6.643 5.452 1.00 0.00 O ATOM 0 H ASP A 24 11.474 -4.949 5.959 1.00 0.00 H new ATOM 0 HA ASP A 24 12.852 -5.839 8.374 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.135 -7.481 6.492 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.293 -7.619 8.232 1.00 0.00 H new TER 340 ASP A 24