USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 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= 0.468 X(o=0.89,f=1.2) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.418 K(o=0.89,f=-5.2!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 29:sc= 0.951 USER MOD Single : A 5 MET CE :methyl 169:sc= 0 (180deg=-0.116) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 21:sc= 1.2 USER MOD Single : A 14 GLN : amide:sc= -0.225 X(o=-0.22,f=-0.18) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.476 1.329 -0.341 1.00 0.00 N ATOM 2 CA GLY A 1 2.062 1.765 -1.624 1.00 0.00 C ATOM 3 C GLY A 1 2.794 0.650 -2.397 1.00 0.00 C ATOM 4 O GLY A 1 2.732 -0.507 -2.005 1.00 0.00 O ATOM 0 H3 GLY A 1 1.003 2.135 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.269 2.168 -2.254 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.762 2.579 -1.433 1.00 0.00 H new ATOM 8 N PRO A 2 3.423 0.914 -3.555 1.00 0.00 N ATOM 9 CA PRO A 2 3.958 -0.144 -4.425 1.00 0.00 C ATOM 10 C PRO A 2 5.297 -0.752 -3.939 1.00 0.00 C ATOM 11 O PRO A 2 6.372 -0.320 -4.349 1.00 0.00 O ATOM 12 CB PRO A 2 4.063 0.512 -5.806 1.00 0.00 C ATOM 13 CG PRO A 2 4.334 1.981 -5.471 1.00 0.00 C ATOM 14 CD PRO A 2 3.511 2.213 -4.202 1.00 0.00 C ATOM 0 HA PRO A 2 3.302 -1.014 -4.430 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.868 0.078 -6.398 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.144 0.392 -6.380 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.395 2.165 -5.301 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.021 2.642 -6.279 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.990 2.944 -3.551 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.521 2.600 -4.441 1.00 0.00 H new ATOM 22 N THR A 3 5.249 -1.790 -3.099 1.00 0.00 N ATOM 23 CA THR A 3 6.379 -2.622 -2.616 1.00 0.00 C ATOM 24 C THR A 3 5.828 -4.018 -2.208 1.00 0.00 C ATOM 25 O THR A 3 4.635 -4.266 -2.388 1.00 0.00 O ATOM 26 CB THR A 3 7.087 -1.814 -1.498 1.00 0.00 C ATOM 27 OG1 THR A 3 7.913 -0.861 -2.126 1.00 0.00 O ATOM 28 CG2 THR A 3 8.016 -2.491 -0.488 1.00 0.00 C ATOM 0 H THR A 3 4.361 -2.101 -2.705 1.00 0.00 H new ATOM 0 HA THR A 3 7.136 -2.833 -3.371 1.00 0.00 H new ATOM 0 HB THR A 3 6.232 -1.481 -0.910 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.532 -0.621 -2.996 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.405 -1.745 0.205 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.461 -3.248 0.067 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.845 -2.963 -1.016 1.00 0.00 H new ATOM 36 N PRO A 4 6.643 -5.008 -1.787 1.00 0.00 N ATOM 37 CA PRO A 4 6.153 -6.295 -1.250 1.00 0.00 C ATOM 38 C PRO A 4 5.641 -6.354 0.211 1.00 0.00 C ATOM 39 O PRO A 4 5.152 -7.416 0.592 1.00 0.00 O ATOM 40 CB PRO A 4 7.327 -7.275 -1.437 1.00 0.00 C ATOM 41 CG PRO A 4 8.558 -6.378 -1.531 1.00 0.00 C ATOM 42 CD PRO A 4 7.984 -5.211 -2.320 1.00 0.00 C ATOM 0 HA PRO A 4 5.241 -6.530 -1.798 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.403 -7.968 -0.599 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.203 -7.876 -2.338 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.927 -6.075 -0.551 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.386 -6.862 -2.048 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.595 -4.316 -2.199 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.954 -5.434 -3.386 1.00 0.00 H new ATOM 50 N MET A 5 5.752 -5.306 1.043 1.00 0.00 N ATOM 51 CA MET A 5 5.573 -5.419 2.516 1.00 0.00 C ATOM 52 C MET A 5 4.233 -4.839 3.028 1.00 0.00 C ATOM 53 O MET A 5 3.417 -4.397 2.234 1.00 0.00 O ATOM 54 CB MET A 5 6.814 -4.847 3.241 1.00 0.00 C ATOM 55 CG MET A 5 7.338 -5.823 4.303 1.00 0.00 C ATOM 56 SD MET A 5 7.928 -7.406 3.639 1.00 0.00 S ATOM 57 CE MET A 5 9.568 -6.927 3.028 1.00 0.00 C ATOM 0 H MET A 5 5.966 -4.360 0.726 1.00 0.00 H new ATOM 0 HA MET A 5 5.500 -6.478 2.762 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.600 -4.641 2.514 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.558 -3.898 3.711 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.152 -5.345 4.848 1.00 0.00 H new ATOM 0 HG3 MET A 5 6.544 -6.018 5.023 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.135 -7.821 2.769 1.00 0.00 H new ATOM 0 HE2 MET A 5 9.458 -6.298 2.144 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.098 -6.373 3.803 1.00 0.00 H new ATOM 67 N VAL A 6 3.929 -4.834 4.334 1.00 0.00 N ATOM 68 CA VAL A 6 2.562 -4.526 4.828 1.00 0.00 C ATOM 69 C VAL A 6 2.500 -3.352 5.811 1.00 0.00 C ATOM 70 O VAL A 6 3.306 -3.238 6.726 1.00 0.00 O ATOM 71 CB VAL A 6 1.881 -5.803 5.353 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.512 -6.364 6.631 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.380 -5.579 5.569 1.00 0.00 C ATOM 0 H VAL A 6 4.603 -5.038 5.072 1.00 0.00 H new ATOM 0 HA VAL A 6 1.987 -4.170 3.973 1.00 0.00 H new ATOM 0 HB VAL A 6 2.034 -6.551 4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.976 -7.263 6.937 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.557 -6.611 6.443 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.452 -5.618 7.424 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.075 -6.497 5.940 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.232 -4.781 6.297 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.086 -5.299 4.624 1.00 0.00 H new ATOM 83 N GLY A 7 1.522 -2.459 5.610 1.00 0.00 N ATOM 84 CA GLY A 7 1.349 -1.205 6.356 1.00 0.00 C ATOM 85 C GLY A 7 1.839 0.025 5.581 1.00 0.00 C ATOM 86 O GLY A 7 2.203 -0.071 4.411 1.00 0.00 O ATOM 0 H GLY A 7 0.804 -2.594 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.295 -1.077 6.601 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.890 -1.272 7.300 1.00 0.00 H new ATOM 90 N LEU A 8 1.826 1.192 6.237 1.00 0.00 N ATOM 91 CA LEU A 8 2.161 2.541 5.728 1.00 0.00 C ATOM 92 C LEU A 8 1.225 3.074 4.621 1.00 0.00 C ATOM 93 O LEU A 8 0.799 4.222 4.679 1.00 0.00 O ATOM 94 CB LEU A 8 3.651 2.601 5.306 1.00 0.00 C ATOM 95 CG LEU A 8 4.493 3.755 5.877 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.949 5.140 5.528 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.666 3.639 7.394 1.00 0.00 C ATOM 0 H LEU A 8 1.559 1.227 7.221 1.00 0.00 H new ATOM 0 HA LEU A 8 1.994 3.223 6.562 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.123 1.662 5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.693 2.657 4.218 1.00 0.00 H new ATOM 0 HG LEU A 8 5.466 3.656 5.395 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.593 5.904 5.964 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.926 5.259 4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.940 5.246 5.926 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.267 4.473 7.757 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.688 3.660 7.874 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.167 2.701 7.632 1.00 0.00 H new ATOM 109 N ASP A 9 0.908 2.245 3.629 1.00 0.00 N ATOM 110 CA ASP A 9 0.002 2.513 2.509 1.00 0.00 C ATOM 111 C ASP A 9 -1.396 2.929 3.000 1.00 0.00 C ATOM 112 O ASP A 9 -2.044 2.184 3.729 1.00 0.00 O ATOM 113 CB ASP A 9 0.002 1.282 1.581 1.00 0.00 C ATOM 114 CG ASP A 9 0.254 1.649 0.110 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.741 1.416 -0.619 1.00 0.00 O ATOM 0 H ASP A 9 1.302 1.305 3.581 1.00 0.00 H new ATOM 0 HA ASP A 9 0.351 3.368 1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.768 0.582 1.913 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.956 0.769 1.664 1.00 0.00 H new ATOM 120 N SER A 10 -1.826 4.150 2.651 1.00 0.00 N ATOM 121 CA SER A 10 -2.761 4.978 3.452 1.00 0.00 C ATOM 122 C SER A 10 -4.147 4.380 3.771 1.00 0.00 C ATOM 123 O SER A 10 -4.829 4.888 4.658 1.00 0.00 O ATOM 124 CB SER A 10 -2.940 6.352 2.794 1.00 0.00 C ATOM 125 OG SER A 10 -1.762 7.133 2.889 1.00 0.00 O ATOM 0 H SER A 10 -1.532 4.606 1.787 1.00 0.00 H new ATOM 0 HA SER A 10 -2.270 5.042 4.423 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.207 6.222 1.745 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.766 6.879 3.271 1.00 0.00 H new ATOM 0 HG SER A 10 -1.909 8.001 2.459 1.00 0.00 H new ATOM 131 N VAL A 11 -4.559 3.302 3.097 1.00 0.00 N ATOM 132 CA VAL A 11 -5.518 2.293 3.609 1.00 0.00 C ATOM 133 C VAL A 11 -5.042 0.906 3.175 1.00 0.00 C ATOM 134 O VAL A 11 -4.803 0.029 3.999 1.00 0.00 O ATOM 135 CB VAL A 11 -6.979 2.520 3.141 1.00 0.00 C ATOM 136 CG1 VAL A 11 -7.909 1.420 3.681 1.00 0.00 C ATOM 137 CG2 VAL A 11 -7.553 3.866 3.598 1.00 0.00 C ATOM 0 H VAL A 11 -4.231 3.093 2.154 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.536 2.387 4.695 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.937 2.501 2.052 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.927 1.604 3.338 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.573 0.449 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.887 1.427 4.771 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -8.577 3.965 3.239 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -7.543 3.915 4.687 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.947 4.676 3.193 1.00 0.00 H new ATOM 147 N SER A 12 -4.931 0.727 1.857 1.00 0.00 N ATOM 148 CA SER A 12 -4.362 -0.399 1.101 1.00 0.00 C ATOM 149 C SER A 12 -4.465 -0.036 -0.385 1.00 0.00 C ATOM 150 O SER A 12 -5.485 -0.305 -1.017 1.00 0.00 O ATOM 151 CB SER A 12 -5.103 -1.725 1.353 1.00 0.00 C ATOM 152 OG SER A 12 -4.791 -2.256 2.626 1.00 0.00 O ATOM 0 H SER A 12 -5.275 1.446 1.220 1.00 0.00 H new ATOM 0 HA SER A 12 -3.332 -0.554 1.422 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.178 -1.563 1.278 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.835 -2.446 0.581 1.00 0.00 H new ATOM 0 HG SER A 12 -4.455 -1.541 3.206 1.00 0.00 H new ATOM 158 N GLY A 13 -3.461 0.655 -0.931 1.00 0.00 N ATOM 159 CA GLY A 13 -3.325 0.877 -2.376 1.00 0.00 C ATOM 160 C GLY A 13 -2.530 -0.258 -3.030 1.00 0.00 C ATOM 161 O GLY A 13 -2.924 -0.785 -4.067 1.00 0.00 O ATOM 0 H GLY A 13 -2.714 1.079 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.313 0.945 -2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.824 1.828 -2.557 1.00 0.00 H new ATOM 165 N GLN A 14 -1.442 -0.666 -2.375 1.00 0.00 N ATOM 166 CA GLN A 14 -0.766 -1.953 -2.518 1.00 0.00 C ATOM 167 C GLN A 14 -0.260 -2.427 -1.135 1.00 0.00 C ATOM 168 O GLN A 14 -1.042 -2.941 -0.343 1.00 0.00 O ATOM 169 CB GLN A 14 0.327 -1.852 -3.616 1.00 0.00 C ATOM 170 CG GLN A 14 -0.095 -2.497 -4.945 1.00 0.00 C ATOM 171 CD GLN A 14 -0.251 -4.016 -4.856 1.00 0.00 C ATOM 172 OE1 GLN A 14 -1.230 -4.601 -5.281 1.00 0.00 O ATOM 173 NE2 GLN A 14 0.716 -4.740 -4.334 1.00 0.00 N ATOM 0 H GLN A 14 -0.982 -0.068 -1.688 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.453 -2.726 -2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.566 -0.802 -3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.238 -2.332 -3.259 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.039 -2.060 -5.270 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.646 -2.259 -5.708 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.552 -4.286 -3.967 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.629 -5.756 -4.296 1.00 0.00 H new ATOM 182 N TYR A 15 1.026 -2.244 -0.838 1.00 0.00 N ATOM 183 CA TYR A 15 1.853 -2.981 0.115 1.00 0.00 C ATOM 184 C TYR A 15 3.166 -2.209 0.411 1.00 0.00 C ATOM 185 O TYR A 15 4.182 -2.423 -0.246 1.00 0.00 O ATOM 186 CB TYR A 15 2.137 -4.381 -0.492 1.00 0.00 C ATOM 187 CG TYR A 15 1.089 -5.464 -0.277 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.426 -5.607 0.960 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.819 -6.375 -1.316 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.542 -6.613 1.137 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.148 -7.385 -1.147 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.837 -7.499 0.078 1.00 0.00 C ATOM 193 OH TYR A 15 -1.771 -8.473 0.244 1.00 0.00 O ATOM 0 H TYR A 15 1.563 -1.510 -1.300 1.00 0.00 H new ATOM 0 HA TYR A 15 1.335 -3.093 1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.280 -4.260 -1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.081 -4.740 -0.083 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.663 -4.940 1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.357 -6.299 -2.249 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.058 -6.707 2.081 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.361 -8.071 -1.954 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.852 -8.993 -0.583 1.00 0.00 H new ATOM 203 N TRP A 16 3.149 -1.311 1.411 1.00 0.00 N ATOM 204 CA TRP A 16 4.285 -0.496 1.904 1.00 0.00 C ATOM 205 C TRP A 16 4.569 0.755 1.053 1.00 0.00 C ATOM 206 O TRP A 16 5.015 0.688 -0.084 1.00 0.00 O ATOM 207 CB TRP A 16 5.543 -1.349 2.139 1.00 0.00 C ATOM 208 CG TRP A 16 6.552 -0.871 3.143 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.841 -0.559 2.879 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.416 -0.787 4.593 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.536 -0.406 4.064 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.693 -0.491 5.154 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.350 -0.982 5.496 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.896 -0.397 6.541 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.534 -0.862 6.886 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.806 -0.568 7.411 1.00 0.00 C ATOM 0 H TRP A 16 2.293 -1.119 1.931 1.00 0.00 H new ATOM 0 HA TRP A 16 3.972 -0.110 2.874 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.218 -2.344 2.443 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.053 -1.459 1.182 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.264 -0.446 1.892 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.542 -0.250 4.125 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.371 -1.229 5.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.881 -0.195 6.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.695 -0.996 7.553 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.944 -0.474 8.478 1.00 0.00 H new ATOM 227 N ASP A 17 4.290 1.929 1.623 1.00 0.00 N ATOM 228 CA ASP A 17 4.422 3.267 0.997 1.00 0.00 C ATOM 229 C ASP A 17 5.701 4.021 1.428 1.00 0.00 C ATOM 230 O ASP A 17 5.833 5.235 1.271 1.00 0.00 O ATOM 231 CB ASP A 17 3.159 4.090 1.342 1.00 0.00 C ATOM 232 CG ASP A 17 2.385 4.622 0.127 1.00 0.00 C ATOM 233 OD1 ASP A 17 3.020 4.944 -0.900 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.134 4.638 0.220 1.00 0.00 O ATOM 0 H ASP A 17 3.948 1.987 2.582 1.00 0.00 H new ATOM 0 HA ASP A 17 4.513 3.130 -0.080 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.490 3.470 1.938 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.452 4.934 1.966 1.00 0.00 H new ATOM 239 N GLN A 18 6.633 3.335 2.096 1.00 0.00 N ATOM 240 CA GLN A 18 7.748 4.007 2.755 1.00 0.00 C ATOM 241 C GLN A 18 8.886 4.382 1.786 1.00 0.00 C ATOM 242 O GLN A 18 9.114 3.746 0.766 1.00 0.00 O ATOM 243 CB GLN A 18 8.277 3.124 3.896 1.00 0.00 C ATOM 244 CG GLN A 18 8.665 3.970 5.116 1.00 0.00 C ATOM 245 CD GLN A 18 9.813 3.335 5.880 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.948 3.768 5.760 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.588 2.308 6.659 1.00 0.00 N ATOM 0 H GLN A 18 6.635 2.320 2.192 1.00 0.00 H new ATOM 0 HA GLN A 18 7.370 4.947 3.156 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.516 2.398 4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.143 2.559 3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.950 4.971 4.792 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.803 4.081 5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.641 1.944 6.762 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.360 1.872 7.164 1.00 0.00 H new ATOM 256 N HIS A 19 9.715 5.353 2.188 1.00 0.00 N ATOM 257 CA HIS A 19 10.953 5.803 1.517 1.00 0.00 C ATOM 258 C HIS A 19 12.083 4.752 1.339 1.00 0.00 C ATOM 259 O HIS A 19 13.237 5.142 1.169 1.00 0.00 O ATOM 260 CB HIS A 19 11.478 7.056 2.249 1.00 0.00 C ATOM 261 CG HIS A 19 12.290 6.801 3.507 1.00 0.00 C ATOM 262 ND1 HIS A 19 12.160 5.756 4.407 1.00 0.00 N ATOM 263 CD2 HIS A 19 13.376 7.538 3.893 1.00 0.00 C ATOM 264 CE1 HIS A 19 13.137 5.865 5.323 1.00 0.00 C ATOM 265 NE2 HIS A 19 13.891 6.945 5.035 1.00 0.00 N ATOM 0 H HIS A 19 9.534 5.881 3.042 1.00 0.00 H new ATOM 0 HA HIS A 19 10.662 6.017 0.489 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.092 7.628 1.554 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.626 7.683 2.511 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.445 5.029 4.379 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.761 8.418 3.400 1.00 0.00 H new ATOM 0 HE1 HIS A 19 13.293 5.195 6.156 1.00 0.00 H new ATOM 274 N ALA A 20 11.800 3.458 1.476 1.00 0.00 N ATOM 275 CA ALA A 20 12.751 2.349 1.419 1.00 0.00 C ATOM 276 C ALA A 20 12.151 1.181 0.603 1.00 0.00 C ATOM 277 O ALA A 20 10.937 0.999 0.644 1.00 0.00 O ATOM 278 CB ALA A 20 13.084 1.925 2.858 1.00 0.00 C ATOM 0 H ALA A 20 10.846 3.137 1.639 1.00 0.00 H new ATOM 0 HA ALA A 20 13.670 2.654 0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.793 1.097 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.523 2.767 3.393 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.172 1.609 3.365 1.00 0.00 H new ATOM 284 N PRO A 21 12.968 0.375 -0.103 1.00 0.00 N ATOM 285 CA PRO A 21 12.499 -0.656 -1.046 1.00 0.00 C ATOM 286 C PRO A 21 11.904 -1.923 -0.395 1.00 0.00 C ATOM 287 O PRO A 21 11.520 -2.848 -1.106 1.00 0.00 O ATOM 288 CB PRO A 21 13.739 -0.997 -1.885 1.00 0.00 C ATOM 289 CG PRO A 21 14.899 -0.756 -0.921 1.00 0.00 C ATOM 290 CD PRO A 21 14.422 0.457 -0.128 1.00 0.00 C ATOM 0 HA PRO A 21 11.663 -0.268 -1.628 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.716 -2.029 -2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.813 -0.363 -2.768 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.077 -1.617 -0.277 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.831 -0.555 -1.449 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.831 0.448 0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.752 1.384 -0.597 1.00 0.00 H new ATOM 298 N LEU A 22 11.889 -1.983 0.938 1.00 0.00 N ATOM 299 CA LEU A 22 11.428 -3.067 1.812 1.00 0.00 C ATOM 300 C LEU A 22 11.437 -2.567 3.276 1.00 0.00 C ATOM 301 O LEU A 22 11.368 -1.351 3.510 1.00 0.00 O ATOM 302 CB LEU A 22 12.235 -4.366 1.552 1.00 0.00 C ATOM 303 CG LEU A 22 13.779 -4.302 1.548 1.00 0.00 C ATOM 304 CD1 LEU A 22 14.419 -3.944 2.891 1.00 0.00 C ATOM 305 CD2 LEU A 22 14.337 -5.658 1.114 1.00 0.00 C ATOM 0 H LEU A 22 12.233 -1.196 1.488 1.00 0.00 H new ATOM 0 HA LEU A 22 10.398 -3.343 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.938 -5.094 2.307 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.920 -4.761 0.586 1.00 0.00 H new ATOM 0 HG LEU A 22 14.029 -3.497 0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.504 -3.925 2.784 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.069 -2.963 3.211 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.141 -4.689 3.636 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.426 -5.619 1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.005 -6.428 1.810 1.00 0.00 H new ATOM 0 HD23 LEU A 22 13.978 -5.895 0.112 1.00 0.00 H new ATOM 317 N ALA A 23 11.509 -3.470 4.255 1.00 0.00 N ATOM 318 CA ALA A 23 11.858 -3.155 5.640 1.00 0.00 C ATOM 319 C ALA A 23 12.722 -4.290 6.199 1.00 0.00 C ATOM 320 O ALA A 23 13.933 -4.126 6.344 1.00 0.00 O ATOM 321 CB ALA A 23 10.577 -2.916 6.451 1.00 0.00 C ATOM 0 H ALA A 23 11.322 -4.461 4.103 1.00 0.00 H new ATOM 0 HA ALA A 23 12.442 -2.237 5.702 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.838 -2.681 7.483 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.023 -2.083 6.019 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.959 -3.814 6.428 1.00 0.00 H new ATOM 327 N ASP A 24 12.060 -5.418 6.441 1.00 0.00 N ATOM 328 CA ASP A 24 12.559 -6.795 6.431 1.00 0.00 C ATOM 329 C ASP A 24 13.145 -7.180 5.057 1.00 0.00 C ATOM 330 O ASP A 24 14.108 -7.977 5.031 1.00 0.00 O ATOM 331 CB ASP A 24 11.369 -7.723 6.788 1.00 0.00 C ATOM 332 CG ASP A 24 10.393 -7.157 7.844 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.527 -6.336 7.449 1.00 0.00 O ATOM 334 OD2 ASP A 24 10.512 -7.530 9.036 1.00 0.00 O ATOM 335 OXT ASP A 24 12.618 -6.658 4.040 1.00 0.00 O ATOM 0 H ASP A 24 11.067 -5.391 6.671 1.00 0.00 H new ATOM 0 HA ASP A 24 13.367 -6.897 7.156 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.810 -7.939 5.877 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.764 -8.672 7.152 1.00 0.00 H new TER 340 ASP A 24