USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 152 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= 0.938 K(o=2.1,f=-2.8) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 1.12 K(o=2.1,f=-7.1!) USER MOD Single : A 1 GLY N :NH3+ -162:sc= -0.397 (180deg=-0.487) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 143:sc= -2.2 (180deg=-5.72!) USER MOD Single : A 10 SER OG : rot 71:sc= 0.42 USER MOD Single : A 12 SER OG : rot 104:sc= 1.2 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.021 F(o=-0.57,f=-0.021) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.242 0.306 -0.263 1.00 0.00 N ATOM 2 CA GLY A 1 1.677 0.718 -1.606 1.00 0.00 C ATOM 3 C GLY A 1 1.978 -0.407 -2.618 1.00 0.00 C ATOM 4 O GLY A 1 1.720 -1.589 -2.380 1.00 0.00 O ATOM 0 H3 GLY A 1 0.787 1.109 0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.905 1.359 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.574 1.328 -1.500 1.00 0.00 H new ATOM 8 N PRO A 2 2.510 -0.066 -3.807 1.00 0.00 N ATOM 9 CA PRO A 2 2.920 -1.030 -4.837 1.00 0.00 C ATOM 10 C PRO A 2 4.317 -1.643 -4.566 1.00 0.00 C ATOM 11 O PRO A 2 5.221 -1.536 -5.394 1.00 0.00 O ATOM 12 CB PRO A 2 2.847 -0.217 -6.140 1.00 0.00 C ATOM 13 CG PRO A 2 3.260 1.186 -5.695 1.00 0.00 C ATOM 14 CD PRO A 2 2.653 1.301 -4.295 1.00 0.00 C ATOM 0 HA PRO A 2 2.278 -1.911 -4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.520 -0.613 -6.901 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.844 -0.226 -6.566 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.344 1.299 -5.675 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.872 1.952 -6.366 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.297 1.885 -3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.688 1.807 -4.328 1.00 0.00 H new ATOM 22 N THR A 3 4.498 -2.283 -3.405 1.00 0.00 N ATOM 23 CA THR A 3 5.777 -2.840 -2.910 1.00 0.00 C ATOM 24 C THR A 3 5.556 -4.226 -2.257 1.00 0.00 C ATOM 25 O THR A 3 4.405 -4.602 -2.066 1.00 0.00 O ATOM 26 CB THR A 3 6.406 -1.776 -1.979 1.00 0.00 C ATOM 27 OG1 THR A 3 7.507 -1.194 -2.633 1.00 0.00 O ATOM 28 CG2 THR A 3 6.938 -2.209 -0.621 1.00 0.00 C ATOM 0 H THR A 3 3.730 -2.437 -2.752 1.00 0.00 H new ATOM 0 HA THR A 3 6.481 -3.038 -3.718 1.00 0.00 H new ATOM 0 HB THR A 3 5.557 -1.123 -1.776 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.912 -0.517 -2.052 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.344 -1.344 -0.097 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.128 -2.642 -0.034 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.724 -2.952 -0.758 1.00 0.00 H new ATOM 36 N PRO A 4 6.587 -5.057 -1.974 1.00 0.00 N ATOM 37 CA PRO A 4 6.377 -6.409 -1.417 1.00 0.00 C ATOM 38 C PRO A 4 6.207 -6.564 0.117 1.00 0.00 C ATOM 39 O PRO A 4 5.943 -7.680 0.557 1.00 0.00 O ATOM 40 CB PRO A 4 7.555 -7.243 -1.940 1.00 0.00 C ATOM 41 CG PRO A 4 8.662 -6.227 -2.197 1.00 0.00 C ATOM 42 CD PRO A 4 7.904 -4.963 -2.597 1.00 0.00 C ATOM 0 HA PRO A 4 5.394 -6.743 -1.750 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.865 -7.991 -1.211 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.288 -7.778 -2.852 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.271 -6.065 -1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.335 -6.558 -2.988 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.431 -4.071 -2.258 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.816 -4.889 -3.681 1.00 0.00 H new ATOM 50 N MET A 5 6.340 -5.517 0.948 1.00 0.00 N ATOM 51 CA MET A 5 6.239 -5.619 2.427 1.00 0.00 C ATOM 52 C MET A 5 4.826 -5.275 2.941 1.00 0.00 C ATOM 53 O MET A 5 4.079 -4.545 2.295 1.00 0.00 O ATOM 54 CB MET A 5 7.284 -4.713 3.111 1.00 0.00 C ATOM 55 CG MET A 5 8.656 -5.373 3.311 1.00 0.00 C ATOM 56 SD MET A 5 9.571 -5.906 1.839 1.00 0.00 S ATOM 57 CE MET A 5 9.534 -4.413 0.825 1.00 0.00 C ATOM 0 H MET A 5 6.522 -4.569 0.619 1.00 0.00 H new ATOM 0 HA MET A 5 6.441 -6.658 2.686 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.411 -3.810 2.514 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.898 -4.402 4.082 1.00 0.00 H new ATOM 0 HG2 MET A 5 9.286 -4.673 3.860 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.517 -6.245 3.950 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.481 -4.309 0.295 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.720 -4.484 0.103 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.378 -3.543 1.463 1.00 0.00 H new ATOM 67 N VAL A 6 4.446 -5.741 4.137 1.00 0.00 N ATOM 68 CA VAL A 6 3.081 -5.565 4.677 1.00 0.00 C ATOM 69 C VAL A 6 2.966 -4.382 5.649 1.00 0.00 C ATOM 70 O VAL A 6 3.883 -4.089 6.409 1.00 0.00 O ATOM 71 CB VAL A 6 2.565 -6.893 5.272 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.316 -7.342 6.531 1.00 0.00 C ATOM 73 CG2 VAL A 6 1.061 -6.837 5.575 1.00 0.00 C ATOM 0 H VAL A 6 5.071 -6.251 4.761 1.00 0.00 H new ATOM 0 HA VAL A 6 2.427 -5.300 3.846 1.00 0.00 H new ATOM 0 HB VAL A 6 2.756 -7.634 4.495 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.896 -8.282 6.889 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.371 -7.483 6.295 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.216 -6.581 7.305 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.738 -7.791 5.992 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.864 -6.041 6.294 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.512 -6.639 4.655 1.00 0.00 H new ATOM 83 N GLY A 7 1.814 -3.700 5.656 1.00 0.00 N ATOM 84 CA GLY A 7 1.538 -2.533 6.506 1.00 0.00 C ATOM 85 C GLY A 7 1.685 -1.203 5.758 1.00 0.00 C ATOM 86 O GLY A 7 1.855 -1.198 4.545 1.00 0.00 O ATOM 0 H GLY A 7 1.028 -3.950 5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.526 -2.611 6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.217 -2.542 7.358 1.00 0.00 H new ATOM 90 N LEU A 8 1.614 -0.074 6.480 1.00 0.00 N ATOM 91 CA LEU A 8 1.819 1.334 6.060 1.00 0.00 C ATOM 92 C LEU A 8 0.887 1.898 4.956 1.00 0.00 C ATOM 93 O LEU A 8 0.518 3.067 5.037 1.00 0.00 O ATOM 94 CB LEU A 8 3.311 1.541 5.701 1.00 0.00 C ATOM 95 CG LEU A 8 4.022 2.822 6.172 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.329 4.120 5.782 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.292 2.831 7.677 1.00 0.00 C ATOM 0 H LEU A 8 1.389 -0.122 7.474 1.00 0.00 H new ATOM 0 HA LEU A 8 1.525 1.926 6.926 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.866 0.692 6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.397 1.497 4.615 1.00 0.00 H new ATOM 0 HG LEU A 8 4.969 2.789 5.633 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.904 4.966 6.158 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.258 4.183 4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.328 4.142 6.213 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.795 3.758 7.951 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.348 2.757 8.216 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.926 1.984 7.938 1.00 0.00 H new ATOM 109 N ASP A 9 0.482 1.102 3.961 1.00 0.00 N ATOM 110 CA ASP A 9 -0.242 1.417 2.706 1.00 0.00 C ATOM 111 C ASP A 9 -1.719 1.857 2.891 1.00 0.00 C ATOM 112 O ASP A 9 -2.614 1.519 2.120 1.00 0.00 O ATOM 113 CB ASP A 9 -0.098 0.200 1.765 1.00 0.00 C ATOM 114 CG ASP A 9 0.046 0.569 0.278 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.961 0.289 -0.402 1.00 0.00 O ATOM 0 H ASP A 9 0.672 0.101 4.014 1.00 0.00 H new ATOM 0 HA ASP A 9 0.215 2.303 2.265 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.773 -0.381 2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.969 -0.444 1.886 1.00 0.00 H new ATOM 120 N SER A 10 -1.973 2.620 3.951 1.00 0.00 N ATOM 121 CA SER A 10 -3.233 2.969 4.624 1.00 0.00 C ATOM 122 C SER A 10 -4.272 3.715 3.769 1.00 0.00 C ATOM 123 O SER A 10 -5.335 4.066 4.275 1.00 0.00 O ATOM 124 CB SER A 10 -2.893 3.835 5.851 1.00 0.00 C ATOM 125 OG SER A 10 -1.860 3.269 6.648 1.00 0.00 O ATOM 0 H SER A 10 -1.193 3.073 4.428 1.00 0.00 H new ATOM 0 HA SER A 10 -3.705 2.020 4.878 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.588 4.827 5.518 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.788 3.964 6.460 1.00 0.00 H new ATOM 0 HG SER A 10 -1.006 3.337 6.173 1.00 0.00 H new ATOM 131 N VAL A 11 -3.967 3.984 2.498 1.00 0.00 N ATOM 132 CA VAL A 11 -4.837 4.648 1.513 1.00 0.00 C ATOM 133 C VAL A 11 -4.763 3.910 0.180 1.00 0.00 C ATOM 134 O VAL A 11 -5.798 3.572 -0.387 1.00 0.00 O ATOM 135 CB VAL A 11 -4.461 6.134 1.311 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.451 6.841 0.374 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.418 6.922 2.627 1.00 0.00 C ATOM 0 H VAL A 11 -3.061 3.733 2.103 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.855 4.618 1.900 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.463 6.119 0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -5.157 7.884 0.254 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.447 6.349 -0.598 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.453 6.793 0.800 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.149 7.958 2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.398 6.889 3.103 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.677 6.479 3.292 1.00 0.00 H new ATOM 147 N SER A 12 -3.546 3.649 -0.309 1.00 0.00 N ATOM 148 CA SER A 12 -3.282 2.957 -1.577 1.00 0.00 C ATOM 149 C SER A 12 -3.761 1.495 -1.603 1.00 0.00 C ATOM 150 O SER A 12 -3.972 0.953 -2.686 1.00 0.00 O ATOM 151 CB SER A 12 -1.794 3.050 -1.926 1.00 0.00 C ATOM 152 OG SER A 12 -1.278 4.344 -1.669 1.00 0.00 O ATOM 0 H SER A 12 -2.693 3.921 0.180 1.00 0.00 H new ATOM 0 HA SER A 12 -3.872 3.470 -2.336 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.237 2.314 -1.346 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.650 2.803 -2.978 1.00 0.00 H new ATOM 0 HG SER A 12 -0.745 4.326 -0.847 1.00 0.00 H new ATOM 158 N GLY A 13 -4.033 0.893 -0.436 1.00 0.00 N ATOM 159 CA GLY A 13 -4.901 -0.283 -0.286 1.00 0.00 C ATOM 160 C GLY A 13 -4.200 -1.645 -0.356 1.00 0.00 C ATOM 161 O GLY A 13 -4.862 -2.656 -0.586 1.00 0.00 O ATOM 0 H GLY A 13 -3.646 1.218 0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.417 -0.210 0.671 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.665 -0.249 -1.063 1.00 0.00 H new ATOM 165 N GLN A 14 -2.875 -1.672 -0.212 1.00 0.00 N ATOM 166 CA GLN A 14 -2.001 -2.727 -0.722 1.00 0.00 C ATOM 167 C GLN A 14 -0.835 -3.025 0.264 1.00 0.00 C ATOM 168 O GLN A 14 -1.078 -3.585 1.335 1.00 0.00 O ATOM 169 CB GLN A 14 -1.611 -2.285 -2.160 1.00 0.00 C ATOM 170 CG GLN A 14 -2.104 -3.191 -3.296 1.00 0.00 C ATOM 171 CD GLN A 14 -1.224 -4.409 -3.567 1.00 0.00 C ATOM 172 OE1 GLN A 14 0.086 -4.294 -3.510 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -1.693 -5.480 -3.908 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.365 -0.937 0.278 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.483 -3.702 -0.791 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.999 -1.280 -2.328 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.524 -2.221 -2.218 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.111 -3.533 -3.059 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.175 -2.600 -4.209 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.705 -5.600 -3.962 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.074 -6.257 -4.140 1.00 0.00 H new ATOM 182 N TYR A 15 0.426 -2.683 -0.046 1.00 0.00 N ATOM 183 CA TYR A 15 1.646 -3.209 0.593 1.00 0.00 C ATOM 184 C TYR A 15 2.802 -2.178 0.711 1.00 0.00 C ATOM 185 O TYR A 15 3.535 -1.896 -0.236 1.00 0.00 O ATOM 186 CB TYR A 15 2.099 -4.449 -0.202 1.00 0.00 C ATOM 187 CG TYR A 15 1.290 -5.730 -0.063 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.829 -6.175 1.194 1.00 0.00 C ATOM 189 CD2 TYR A 15 1.071 -6.532 -1.199 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.117 -7.385 1.306 1.00 0.00 C ATOM 191 CE2 TYR A 15 0.350 -7.736 -1.099 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.129 -8.163 0.154 1.00 0.00 C ATOM 193 OH TYR A 15 -0.802 -9.339 0.258 1.00 0.00 O ATOM 0 H TYR A 15 0.633 -2.004 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 15 1.398 -3.464 1.623 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.116 -4.179 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.126 -4.672 0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.023 -5.584 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.460 -6.220 -2.157 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.240 -7.717 2.270 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.165 -8.331 -1.981 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.886 -9.747 -0.629 1.00 0.00 H new ATOM 203 N TRP A 16 2.953 -1.584 1.902 1.00 0.00 N ATOM 204 CA TRP A 16 4.048 -0.713 2.362 1.00 0.00 C ATOM 205 C TRP A 16 4.431 0.476 1.451 1.00 0.00 C ATOM 206 O TRP A 16 5.496 0.511 0.843 1.00 0.00 O ATOM 207 CB TRP A 16 5.208 -1.621 2.786 1.00 0.00 C ATOM 208 CG TRP A 16 6.330 -1.041 3.587 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.509 -0.610 3.088 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.440 -0.936 5.038 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.355 -0.296 4.133 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.721 -0.404 5.355 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.596 -1.255 6.122 1.00 0.00 C ATOM 214 CZ2 TRP A 16 8.120 -0.138 6.674 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.991 -1.017 7.452 1.00 0.00 C ATOM 216 CH2 TRP A 16 7.246 -0.447 7.731 1.00 0.00 C ATOM 0 H TRP A 16 2.253 -1.710 2.633 1.00 0.00 H new ATOM 0 HA TRP A 16 3.690 -0.144 3.220 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.787 -2.446 3.360 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.638 -2.050 1.881 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.751 -0.525 2.039 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.329 -0.018 4.017 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.627 -1.691 5.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.087 0.299 6.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.326 -1.274 8.263 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.537 -0.248 8.752 1.00 0.00 H new ATOM 227 N ASP A 17 3.616 1.543 1.487 1.00 0.00 N ATOM 228 CA ASP A 17 3.857 2.889 0.891 1.00 0.00 C ATOM 229 C ASP A 17 5.122 3.631 1.413 1.00 0.00 C ATOM 230 O ASP A 17 5.356 4.804 1.114 1.00 0.00 O ATOM 231 CB ASP A 17 2.609 3.775 1.146 1.00 0.00 C ATOM 232 CG ASP A 17 1.547 3.692 0.046 1.00 0.00 C ATOM 233 OD1 ASP A 17 1.912 3.667 -1.146 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.347 3.638 0.391 1.00 0.00 O ATOM 0 H ASP A 17 2.713 1.497 1.959 1.00 0.00 H new ATOM 0 HA ASP A 17 4.038 2.718 -0.170 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.158 3.484 2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.928 4.812 1.250 1.00 0.00 H new ATOM 239 N GLN A 18 5.935 3.000 2.263 1.00 0.00 N ATOM 240 CA GLN A 18 7.056 3.653 2.934 1.00 0.00 C ATOM 241 C GLN A 18 8.230 3.897 1.969 1.00 0.00 C ATOM 242 O GLN A 18 8.546 3.071 1.121 1.00 0.00 O ATOM 243 CB GLN A 18 7.484 2.790 4.129 1.00 0.00 C ATOM 244 CG GLN A 18 7.842 3.564 5.409 1.00 0.00 C ATOM 245 CD GLN A 18 9.321 3.472 5.753 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.174 4.018 5.067 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.672 2.826 6.843 1.00 0.00 N ATOM 0 H GLN A 18 5.831 2.015 2.505 1.00 0.00 H new ATOM 0 HA GLN A 18 6.740 4.634 3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.678 2.094 4.360 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.346 2.192 3.833 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.566 4.611 5.285 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.254 3.175 6.241 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.962 2.370 7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.654 2.781 7.115 1.00 0.00 H new ATOM 256 N HIS A 19 8.942 5.017 2.144 1.00 0.00 N ATOM 257 CA HIS A 19 10.034 5.510 1.274 1.00 0.00 C ATOM 258 C HIS A 19 11.335 4.665 1.212 1.00 0.00 C ATOM 259 O HIS A 19 12.412 5.241 1.060 1.00 0.00 O ATOM 260 CB HIS A 19 10.338 6.977 1.653 1.00 0.00 C ATOM 261 CG HIS A 19 11.077 7.178 2.962 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.229 6.254 3.981 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.783 8.296 3.308 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.006 6.802 4.930 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.354 8.048 4.546 1.00 0.00 N ATOM 0 H HIS A 19 8.769 5.640 2.933 1.00 0.00 H new ATOM 0 HA HIS A 19 9.653 5.418 0.257 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.926 7.425 0.852 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.396 7.523 1.701 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.822 5.319 4.007 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.878 9.201 2.727 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.304 6.323 5.851 1.00 0.00 H new ATOM 274 N ALA A 20 11.286 3.349 1.406 1.00 0.00 N ATOM 275 CA ALA A 20 12.446 2.459 1.459 1.00 0.00 C ATOM 276 C ALA A 20 12.237 1.231 0.550 1.00 0.00 C ATOM 277 O ALA A 20 11.093 0.821 0.365 1.00 0.00 O ATOM 278 CB ALA A 20 12.654 2.056 2.924 1.00 0.00 C ATOM 0 H ALA A 20 10.404 2.853 1.536 1.00 0.00 H new ATOM 0 HA ALA A 20 13.337 2.966 1.089 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.514 1.390 3.000 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.832 2.948 3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.765 1.543 3.290 1.00 0.00 H new ATOM 284 N PRO A 21 13.307 0.622 0.000 1.00 0.00 N ATOM 285 CA PRO A 21 13.183 -0.533 -0.895 1.00 0.00 C ATOM 286 C PRO A 21 12.727 -1.809 -0.169 1.00 0.00 C ATOM 287 O PRO A 21 12.090 -2.666 -0.772 1.00 0.00 O ATOM 288 CB PRO A 21 14.575 -0.708 -1.512 1.00 0.00 C ATOM 289 CG PRO A 21 15.514 -0.157 -0.439 1.00 0.00 C ATOM 290 CD PRO A 21 14.707 0.989 0.170 1.00 0.00 C ATOM 0 HA PRO A 21 12.413 -0.360 -1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.788 -1.754 -1.732 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.670 -0.159 -2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.765 -0.913 0.305 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.453 0.194 -0.866 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.951 1.122 1.224 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.928 1.932 -0.330 1.00 0.00 H new ATOM 298 N LEU A 22 13.055 -1.917 1.121 1.00 0.00 N ATOM 299 CA LEU A 22 12.587 -2.923 2.074 1.00 0.00 C ATOM 300 C LEU A 22 12.607 -2.351 3.500 1.00 0.00 C ATOM 301 O LEU A 22 13.063 -1.221 3.711 1.00 0.00 O ATOM 302 CB LEU A 22 13.400 -4.225 1.923 1.00 0.00 C ATOM 303 CG LEU A 22 14.905 -4.084 2.248 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.277 -4.780 3.556 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.754 -4.678 1.123 1.00 0.00 C ATOM 0 H LEU A 22 13.700 -1.257 1.556 1.00 0.00 H new ATOM 0 HA LEU A 22 11.551 -3.183 1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.970 -4.984 2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.295 -4.587 0.900 1.00 0.00 H new ATOM 0 HG LEU A 22 15.104 -3.017 2.350 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.343 -4.655 3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.710 -4.340 4.376 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.044 -5.842 3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.810 -4.570 1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.515 -5.735 1.006 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.543 -4.153 0.192 1.00 0.00 H new