USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 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 :FLIP amide:sc= 0.712 F(o=0.045,f=1.2) USER MOD Set 1.2: A 19 HIS : no HD1:sc= 0.451 K(o=1.2,f=-4.2) USER MOD Single : A 1 GLY N :NH3+ 176:sc= 0.338 (180deg=0.264) USER MOD Single : A 3 THR OG1 : rot 180:sc=-0.00917 USER MOD Single : A 5 MET CE :methyl 152:sc= -1.64 (180deg=-4.4!) USER MOD Single : A 10 SER OG : rot 74:sc= 1.23 USER MOD Single : A 12 SER OG : rot -40:sc= 0.842 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0389 F(o=-1.4,f=-0.039) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.965 1.221 0.248 1.00 0.00 N ATOM 2 CA GLY A 1 1.274 1.212 -1.201 1.00 0.00 C ATOM 3 C GLY A 1 1.986 0.027 -1.883 1.00 0.00 C ATOM 4 O GLY A 1 2.111 -1.060 -1.333 1.00 0.00 O ATOM 0 H3 GLY A 1 0.548 2.137 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.328 1.352 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.880 2.096 -1.397 1.00 0.00 H new ATOM 8 N PRO A 2 2.346 0.177 -3.173 1.00 0.00 N ATOM 9 CA PRO A 2 2.752 -0.931 -4.043 1.00 0.00 C ATOM 10 C PRO A 2 4.235 -1.338 -3.894 1.00 0.00 C ATOM 11 O PRO A 2 5.075 -0.956 -4.705 1.00 0.00 O ATOM 12 CB PRO A 2 2.398 -0.435 -5.450 1.00 0.00 C ATOM 13 CG PRO A 2 2.666 1.068 -5.369 1.00 0.00 C ATOM 14 CD PRO A 2 2.217 1.409 -3.947 1.00 0.00 C ATOM 0 HA PRO A 2 2.239 -1.857 -3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.013 -0.913 -6.212 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.359 -0.646 -5.701 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.719 1.302 -5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.099 1.622 -6.117 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.834 2.201 -3.523 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.188 1.768 -3.939 1.00 0.00 H new ATOM 22 N THR A 3 4.556 -2.168 -2.897 1.00 0.00 N ATOM 23 CA THR A 3 5.857 -2.860 -2.745 1.00 0.00 C ATOM 24 C THR A 3 5.630 -4.309 -2.232 1.00 0.00 C ATOM 25 O THR A 3 4.473 -4.728 -2.197 1.00 0.00 O ATOM 26 CB THR A 3 6.810 -1.949 -1.927 1.00 0.00 C ATOM 27 OG1 THR A 3 7.982 -1.704 -2.669 1.00 0.00 O ATOM 28 CG2 THR A 3 7.294 -2.401 -0.553 1.00 0.00 C ATOM 0 H THR A 3 3.903 -2.389 -2.145 1.00 0.00 H new ATOM 0 HA THR A 3 6.372 -3.013 -3.693 1.00 0.00 H new ATOM 0 HB THR A 3 6.163 -1.091 -1.742 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.582 -1.127 -2.152 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.950 -1.640 -0.130 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.437 -2.548 0.105 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.841 -3.339 -0.650 1.00 0.00 H new ATOM 36 N PRO A 4 6.651 -5.155 -1.961 1.00 0.00 N ATOM 37 CA PRO A 4 6.458 -6.517 -1.411 1.00 0.00 C ATOM 38 C PRO A 4 6.371 -6.673 0.137 1.00 0.00 C ATOM 39 O PRO A 4 6.499 -7.799 0.614 1.00 0.00 O ATOM 40 CB PRO A 4 7.612 -7.341 -2.014 1.00 0.00 C ATOM 41 CG PRO A 4 8.726 -6.321 -2.214 1.00 0.00 C ATOM 42 CD PRO A 4 7.946 -5.080 -2.633 1.00 0.00 C ATOM 0 HA PRO A 4 5.462 -6.861 -1.690 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.921 -8.144 -1.345 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.321 -7.805 -2.956 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.297 -6.155 -1.300 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.435 -6.636 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.479 -4.173 -2.348 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.820 -5.049 -3.715 1.00 0.00 H new ATOM 50 N MET A 5 6.174 -5.613 0.939 1.00 0.00 N ATOM 51 CA MET A 5 6.116 -5.678 2.427 1.00 0.00 C ATOM 52 C MET A 5 4.661 -5.684 2.942 1.00 0.00 C ATOM 53 O MET A 5 3.735 -5.762 2.150 1.00 0.00 O ATOM 54 CB MET A 5 6.938 -4.527 3.047 1.00 0.00 C ATOM 55 CG MET A 5 8.253 -4.989 3.686 1.00 0.00 C ATOM 56 SD MET A 5 9.480 -5.776 2.606 1.00 0.00 S ATOM 57 CE MET A 5 9.478 -4.687 1.167 1.00 0.00 C ATOM 0 H MET A 5 6.048 -4.668 0.576 1.00 0.00 H new ATOM 0 HA MET A 5 6.562 -6.621 2.743 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.158 -3.791 2.274 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.333 -4.025 3.802 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.722 -4.123 4.153 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.010 -5.689 4.485 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.454 -4.722 0.682 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.712 -5.014 0.464 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.267 -3.666 1.484 1.00 0.00 H new ATOM 67 N VAL A 6 4.386 -5.596 4.251 1.00 0.00 N ATOM 68 CA VAL A 6 2.998 -5.462 4.751 1.00 0.00 C ATOM 69 C VAL A 6 2.858 -4.392 5.832 1.00 0.00 C ATOM 70 O VAL A 6 3.708 -4.251 6.704 1.00 0.00 O ATOM 71 CB VAL A 6 2.425 -6.828 5.172 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.076 -7.406 6.433 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.907 -6.756 5.390 1.00 0.00 C ATOM 0 H VAL A 6 5.096 -5.614 4.983 1.00 0.00 H new ATOM 0 HA VAL A 6 2.388 -5.105 3.921 1.00 0.00 H new ATOM 0 HB VAL A 6 2.655 -7.496 4.342 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.622 -8.368 6.668 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.144 -7.541 6.262 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.926 -6.720 7.267 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.535 -7.737 5.686 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.686 -6.032 6.174 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.421 -6.448 4.464 1.00 0.00 H new ATOM 83 N GLY A 7 1.780 -3.605 5.753 1.00 0.00 N ATOM 84 CA GLY A 7 1.536 -2.438 6.606 1.00 0.00 C ATOM 85 C GLY A 7 1.677 -1.114 5.848 1.00 0.00 C ATOM 86 O GLY A 7 1.660 -1.079 4.619 1.00 0.00 O ATOM 0 H GLY A 7 1.034 -3.767 5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.534 -2.505 7.029 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.236 -2.450 7.441 1.00 0.00 H new ATOM 90 N LEU A 8 1.794 -0.014 6.596 1.00 0.00 N ATOM 91 CA LEU A 8 1.956 1.380 6.150 1.00 0.00 C ATOM 92 C LEU A 8 0.809 1.953 5.287 1.00 0.00 C ATOM 93 O LEU A 8 0.213 2.933 5.724 1.00 0.00 O ATOM 94 CB LEU A 8 3.358 1.595 5.530 1.00 0.00 C ATOM 95 CG LEU A 8 4.066 2.928 5.857 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.227 4.175 5.585 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.549 2.974 7.309 1.00 0.00 C ATOM 0 H LEU A 8 1.777 -0.076 7.614 1.00 0.00 H new ATOM 0 HA LEU A 8 1.882 1.983 7.055 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.003 0.779 5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.266 1.516 4.447 1.00 0.00 H new ATOM 0 HG LEU A 8 4.914 2.948 5.173 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.802 5.064 5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.959 4.210 4.529 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.320 4.142 6.189 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.041 3.928 7.499 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.697 2.866 7.980 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.253 2.161 7.484 1.00 0.00 H new ATOM 109 N ASP A 9 0.501 1.386 4.106 1.00 0.00 N ATOM 110 CA ASP A 9 -0.271 2.032 3.018 1.00 0.00 C ATOM 111 C ASP A 9 -1.445 2.888 3.509 1.00 0.00 C ATOM 112 O ASP A 9 -1.519 4.071 3.201 1.00 0.00 O ATOM 113 CB ASP A 9 -0.815 1.029 1.975 1.00 0.00 C ATOM 114 CG ASP A 9 0.163 0.428 0.954 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.013 -0.773 0.686 1.00 0.00 O ATOM 0 H ASP A 9 0.790 0.436 3.871 1.00 0.00 H new ATOM 0 HA ASP A 9 0.467 2.683 2.549 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.275 0.204 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.609 1.527 1.419 1.00 0.00 H new ATOM 120 N SER A 10 -2.376 2.286 4.260 1.00 0.00 N ATOM 121 CA SER A 10 -3.574 2.901 4.871 1.00 0.00 C ATOM 122 C SER A 10 -4.575 3.567 3.900 1.00 0.00 C ATOM 123 O SER A 10 -5.715 3.821 4.275 1.00 0.00 O ATOM 124 CB SER A 10 -3.152 3.905 5.953 1.00 0.00 C ATOM 125 OG SER A 10 -2.224 3.329 6.855 1.00 0.00 O ATOM 0 H SER A 10 -2.314 1.291 4.474 1.00 0.00 H new ATOM 0 HA SER A 10 -4.124 2.060 5.294 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.709 4.784 5.484 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.031 4.245 6.500 1.00 0.00 H new ATOM 0 HG SER A 10 -1.350 3.248 6.418 1.00 0.00 H new ATOM 131 N VAL A 11 -4.159 3.831 2.659 1.00 0.00 N ATOM 132 CA VAL A 11 -4.817 4.625 1.616 1.00 0.00 C ATOM 133 C VAL A 11 -4.626 3.937 0.260 1.00 0.00 C ATOM 134 O VAL A 11 -5.605 3.523 -0.349 1.00 0.00 O ATOM 135 CB VAL A 11 -4.254 6.066 1.593 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.059 6.948 0.633 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.269 6.741 2.972 1.00 0.00 C ATOM 0 H VAL A 11 -3.269 3.460 2.327 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.884 4.692 1.831 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.220 5.969 1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.646 7.957 0.633 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.005 6.533 -0.374 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.099 6.982 0.956 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.862 7.749 2.888 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.294 6.793 3.340 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.662 6.161 3.668 1.00 0.00 H new ATOM 147 N SER A 12 -3.379 3.723 -0.190 1.00 0.00 N ATOM 148 CA SER A 12 -3.058 3.011 -1.445 1.00 0.00 C ATOM 149 C SER A 12 -3.211 1.476 -1.360 1.00 0.00 C ATOM 150 O SER A 12 -2.746 0.784 -2.260 1.00 0.00 O ATOM 151 CB SER A 12 -1.638 3.383 -1.897 1.00 0.00 C ATOM 152 OG SER A 12 -1.396 2.911 -3.213 1.00 0.00 O ATOM 0 H SER A 12 -2.551 4.043 0.313 1.00 0.00 H new ATOM 0 HA SER A 12 -3.793 3.337 -2.181 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.511 4.465 -1.863 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.908 2.955 -1.211 1.00 0.00 H new ATOM 0 HG SER A 12 -1.783 2.017 -3.316 1.00 0.00 H new ATOM 158 N GLY A 13 -3.831 0.958 -0.288 1.00 0.00 N ATOM 159 CA GLY A 13 -4.190 -0.440 0.015 1.00 0.00 C ATOM 160 C GLY A 13 -3.569 -1.549 -0.843 1.00 0.00 C ATOM 161 O GLY A 13 -4.285 -2.166 -1.630 1.00 0.00 O ATOM 0 H GLY A 13 -4.125 1.573 0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.924 -0.634 1.054 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.274 -0.529 -0.059 1.00 0.00 H new ATOM 165 N GLN A 14 -2.276 -1.830 -0.657 1.00 0.00 N ATOM 166 CA GLN A 14 -1.563 -2.902 -1.355 1.00 0.00 C ATOM 167 C GLN A 14 -0.623 -3.638 -0.375 1.00 0.00 C ATOM 168 O GLN A 14 -1.098 -4.500 0.360 1.00 0.00 O ATOM 169 CB GLN A 14 -0.913 -2.316 -2.635 1.00 0.00 C ATOM 170 CG GLN A 14 -1.046 -3.193 -3.889 1.00 0.00 C ATOM 171 CD GLN A 14 -0.145 -4.423 -3.960 1.00 0.00 C ATOM 172 OE1 GLN A 14 1.121 -4.327 -3.622 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.548 -5.485 -4.395 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.687 -1.310 -0.007 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.233 -3.686 -1.709 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.362 -1.344 -2.840 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.146 -2.144 -2.441 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.082 -3.524 -3.965 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.845 -2.572 -4.762 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.526 -5.587 -4.665 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.092 -6.273 -4.490 1.00 0.00 H new ATOM 182 N TYR A 15 0.670 -3.298 -0.330 1.00 0.00 N ATOM 183 CA TYR A 15 1.731 -3.981 0.419 1.00 0.00 C ATOM 184 C TYR A 15 2.958 -3.049 0.690 1.00 0.00 C ATOM 185 O TYR A 15 4.083 -3.384 0.326 1.00 0.00 O ATOM 186 CB TYR A 15 2.083 -5.275 -0.363 1.00 0.00 C ATOM 187 CG TYR A 15 1.167 -6.481 -0.176 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.983 -7.046 1.102 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.551 -7.089 -1.290 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.202 -8.206 1.272 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.238 -8.246 -1.129 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.412 -8.807 0.152 1.00 0.00 C ATOM 193 OH TYR A 15 -1.151 -9.939 0.308 1.00 0.00 O ATOM 0 H TYR A 15 1.024 -2.492 -0.845 1.00 0.00 H new ATOM 0 HA TYR A 15 1.389 -4.251 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.105 -5.031 -1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.093 -5.573 -0.083 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.446 -6.584 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.685 -6.665 -2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.074 -8.634 2.255 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.709 -8.702 -1.987 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.504 -10.222 -0.561 1.00 0.00 H new ATOM 203 N TRP A 16 2.746 -1.876 1.332 1.00 0.00 N ATOM 204 CA TRP A 16 3.722 -0.950 1.990 1.00 0.00 C ATOM 205 C TRP A 16 4.158 0.285 1.159 1.00 0.00 C ATOM 206 O TRP A 16 4.917 0.184 0.201 1.00 0.00 O ATOM 207 CB TRP A 16 4.942 -1.716 2.530 1.00 0.00 C ATOM 208 CG TRP A 16 5.950 -1.009 3.378 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.068 -0.413 2.910 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.064 -1.002 4.829 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.886 -0.080 3.973 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.295 -0.382 5.182 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.278 -1.509 5.880 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.702 -0.234 6.519 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.683 -1.389 7.223 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.890 -0.744 7.545 1.00 0.00 C ATOM 0 H TRP A 16 1.797 -1.511 1.415 1.00 0.00 H new ATOM 0 HA TRP A 16 3.160 -0.524 2.821 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.566 -2.560 3.108 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.472 -2.129 1.672 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.288 -0.226 1.869 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.812 0.337 3.876 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.344 -2.001 5.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.629 0.267 6.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.064 -1.794 8.009 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.191 -0.641 8.577 1.00 0.00 H new ATOM 227 N ASP A 17 3.727 1.485 1.582 1.00 0.00 N ATOM 228 CA ASP A 17 3.967 2.806 0.936 1.00 0.00 C ATOM 229 C ASP A 17 5.327 3.475 1.233 1.00 0.00 C ATOM 230 O ASP A 17 5.629 4.558 0.726 1.00 0.00 O ATOM 231 CB ASP A 17 2.873 3.799 1.403 1.00 0.00 C ATOM 232 CG ASP A 17 1.866 4.161 0.307 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.302 4.490 -0.815 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.652 4.016 0.571 1.00 0.00 O ATOM 0 H ASP A 17 3.169 1.575 2.431 1.00 0.00 H new ATOM 0 HA ASP A 17 3.951 2.590 -0.132 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.338 3.366 2.248 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.351 4.711 1.762 1.00 0.00 H new ATOM 239 N GLN A 18 6.125 2.942 2.160 1.00 0.00 N ATOM 240 CA GLN A 18 7.209 3.745 2.732 1.00 0.00 C ATOM 241 C GLN A 18 8.365 3.997 1.740 1.00 0.00 C ATOM 242 O GLN A 18 8.735 3.133 0.958 1.00 0.00 O ATOM 243 CB GLN A 18 7.743 3.077 4.003 1.00 0.00 C ATOM 244 CG GLN A 18 8.118 4.081 5.100 1.00 0.00 C ATOM 245 CD GLN A 18 9.403 3.641 5.777 1.00 0.00 C ATOM 246 OE1 GLN A 18 9.363 2.716 6.707 1.00 0.00 O flip ATOM 247 NE2 GLN A 18 10.474 4.107 5.426 1.00 0.00 N flip ATOM 0 H GLN A 18 6.048 1.991 2.521 1.00 0.00 H new ATOM 0 HA GLN A 18 6.785 4.720 2.973 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.989 2.391 4.389 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.619 2.479 3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.244 5.075 4.670 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.314 4.151 5.833 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.505 4.826 4.703 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.339 3.778 5.855 1.00 0.00 H new ATOM 256 N HIS A 19 9.029 5.154 1.875 1.00 0.00 N ATOM 257 CA HIS A 19 10.176 5.661 1.086 1.00 0.00 C ATOM 258 C HIS A 19 11.492 4.829 1.090 1.00 0.00 C ATOM 259 O HIS A 19 12.570 5.415 1.019 1.00 0.00 O ATOM 260 CB HIS A 19 10.437 7.113 1.547 1.00 0.00 C ATOM 261 CG HIS A 19 11.090 7.244 2.914 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.228 6.244 3.864 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.754 8.347 3.383 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.962 6.724 4.882 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.290 8.006 4.618 1.00 0.00 N ATOM 0 H HIS A 19 8.759 5.820 2.599 1.00 0.00 H new ATOM 0 HA HIS A 19 9.875 5.582 0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.071 7.604 0.809 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.489 7.650 1.561 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.844 9.302 2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.244 6.173 5.767 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.838 8.619 5.222 1.00 0.00 H new ATOM 274 N ALA A 20 11.446 3.512 1.275 1.00 0.00 N ATOM 275 CA ALA A 20 12.597 2.611 1.384 1.00 0.00 C ATOM 276 C ALA A 20 12.368 1.355 0.514 1.00 0.00 C ATOM 277 O ALA A 20 11.216 0.960 0.344 1.00 0.00 O ATOM 278 CB ALA A 20 12.769 2.252 2.866 1.00 0.00 C ATOM 0 H ALA A 20 10.559 3.015 1.358 1.00 0.00 H new ATOM 0 HA ALA A 20 13.506 3.090 1.021 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.620 1.581 2.981 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.943 3.160 3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.867 1.760 3.228 1.00 0.00 H new ATOM 284 N PRO A 21 13.419 0.714 -0.038 1.00 0.00 N ATOM 285 CA PRO A 21 13.251 -0.418 -0.960 1.00 0.00 C ATOM 286 C PRO A 21 12.750 -1.703 -0.283 1.00 0.00 C ATOM 287 O PRO A 21 12.189 -2.568 -0.946 1.00 0.00 O ATOM 288 CB PRO A 21 14.630 -0.625 -1.590 1.00 0.00 C ATOM 289 CG PRO A 21 15.595 -0.118 -0.517 1.00 0.00 C ATOM 290 CD PRO A 21 14.829 1.052 0.103 1.00 0.00 C ATOM 0 HA PRO A 21 12.479 -0.192 -1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.809 -1.674 -1.827 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.734 -0.066 -2.520 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.822 -0.889 0.220 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.545 0.202 -0.946 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.097 1.185 1.151 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.061 1.987 -0.407 1.00 0.00 H new ATOM 298 N LEU A 22 12.952 -1.814 1.029 1.00 0.00 N ATOM 299 CA LEU A 22 12.394 -2.813 1.939 1.00 0.00 C ATOM 300 C LEU A 22 12.383 -2.249 3.370 1.00 0.00 C ATOM 301 O LEU A 22 12.838 -1.121 3.591 1.00 0.00 O ATOM 302 CB LEU A 22 13.156 -4.149 1.817 1.00 0.00 C ATOM 303 CG LEU A 22 14.672 -4.043 2.094 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.100 -4.900 3.280 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.475 -4.463 0.861 1.00 0.00 C ATOM 0 H LEU A 22 13.557 -1.157 1.521 1.00 0.00 H new ATOM 0 HA LEU A 22 11.361 -3.032 1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.721 -4.867 2.512 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.009 -4.548 0.813 1.00 0.00 H new ATOM 0 HG LEU A 22 14.875 -2.999 2.333 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.173 -4.794 3.437 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.568 -4.575 4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.865 -5.945 3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.541 -4.382 1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.234 -5.495 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.223 -3.812 0.024 1.00 0.00 H new ATOM 317 N ALA A 23 11.832 -3.001 4.322 1.00 0.00 N ATOM 318 CA ALA A 23 11.764 -2.621 5.739 1.00 0.00 C ATOM 319 C ALA A 23 11.727 -3.806 6.729 1.00 0.00 C ATOM 320 O ALA A 23 11.649 -3.568 7.932 1.00 0.00 O ATOM 321 CB ALA A 23 10.537 -1.725 5.932 1.00 0.00 C ATOM 0 H ALA A 23 11.411 -3.910 4.130 1.00 0.00 H new ATOM 0 HA ALA A 23 12.690 -2.097 5.974 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.464 -1.429 6.978 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.634 -0.836 5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.639 -2.272 5.646 1.00 0.00 H new ATOM 327 N ASP A 24 11.786 -5.032 6.209 1.00 0.00 N ATOM 328 CA ASP A 24 11.820 -6.348 6.859 1.00 0.00 C ATOM 329 C ASP A 24 12.812 -7.207 6.043 1.00 0.00 C ATOM 330 O ASP A 24 13.576 -7.992 6.647 1.00 0.00 O ATOM 331 CB ASP A 24 10.378 -6.922 6.880 1.00 0.00 C ATOM 332 CG ASP A 24 10.082 -8.014 7.932 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.393 -7.795 9.127 1.00 0.00 O ATOM 334 OD2 ASP A 24 9.400 -9.004 7.565 1.00 0.00 O ATOM 335 OXT ASP A 24 12.895 -6.935 4.816 1.00 0.00 O ATOM 0 H ASP A 24 11.815 -5.142 5.195 1.00 0.00 H new ATOM 0 HA ASP A 24 12.156 -6.316 7.895 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.685 -6.096 7.042 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.160 -7.332 5.894 1.00 0.00 H new TER 340 ASP A 24