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= 0.352 K(o=-0.048,f=-3.6) USER MOD Set 1.2: A 19 HIS : no HE2:sc= -0.4 K(o=-0.048,f=-3.6) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.026 (180deg=-0.026) USER MOD Single : A 3 THR OG1 : rot -48:sc= 1.2 USER MOD Single : A 5 MET CE :methyl 161:sc= 0 (180deg=-0.185) USER MOD Single : A 10 SER OG : rot 62:sc= 1.27 USER MOD Single : A 12 SER OG : rot 12:sc= 0.892 USER MOD Single : A 14 GLN : amide:sc= 1.48 K(o=1.5,f=-0.14) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.683 0.158 -0.047 1.00 0.00 N ATOM 2 CA GLY A 1 1.210 0.358 -1.395 1.00 0.00 C ATOM 3 C GLY A 1 1.585 -0.976 -2.078 1.00 0.00 C ATOM 4 O GLY A 1 0.907 -1.980 -1.836 1.00 0.00 O ATOM 0 H3 GLY A 1 0.445 1.079 0.373 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.468 0.878 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.089 1.000 -1.348 1.00 0.00 H new ATOM 8 N PRO A 2 2.565 -0.991 -3.009 1.00 0.00 N ATOM 9 CA PRO A 2 2.928 -2.160 -3.829 1.00 0.00 C ATOM 10 C PRO A 2 4.158 -2.972 -3.356 1.00 0.00 C ATOM 11 O PRO A 2 4.498 -3.964 -3.997 1.00 0.00 O ATOM 12 CB PRO A 2 3.240 -1.534 -5.192 1.00 0.00 C ATOM 13 CG PRO A 2 3.988 -0.260 -4.793 1.00 0.00 C ATOM 14 CD PRO A 2 3.227 0.196 -3.545 1.00 0.00 C ATOM 0 HA PRO A 2 2.119 -2.889 -3.799 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.852 -2.189 -5.812 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.334 -1.315 -5.758 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.038 -0.457 -4.578 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.959 0.491 -5.582 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.908 0.626 -2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.499 0.968 -3.795 1.00 0.00 H new ATOM 22 N THR A 3 4.857 -2.519 -2.315 1.00 0.00 N ATOM 23 CA THR A 3 6.207 -2.958 -1.897 1.00 0.00 C ATOM 24 C THR A 3 6.216 -4.394 -1.302 1.00 0.00 C ATOM 25 O THR A 3 5.151 -4.960 -1.058 1.00 0.00 O ATOM 26 CB THR A 3 6.786 -1.925 -0.906 1.00 0.00 C ATOM 27 OG1 THR A 3 6.299 -2.195 0.383 1.00 0.00 O ATOM 28 CG2 THR A 3 6.413 -0.468 -1.197 1.00 0.00 C ATOM 0 H THR A 3 4.484 -1.795 -1.701 1.00 0.00 H new ATOM 0 HA THR A 3 6.841 -3.008 -2.782 1.00 0.00 H new ATOM 0 HB THR A 3 7.867 -2.026 -1.003 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.328 -2.325 0.345 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.866 0.180 -0.447 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.778 -0.190 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.329 -0.357 -1.165 1.00 0.00 H new ATOM 36 N PRO A 4 7.366 -5.045 -1.015 1.00 0.00 N ATOM 37 CA PRO A 4 7.402 -6.460 -0.599 1.00 0.00 C ATOM 38 C PRO A 4 7.082 -6.709 0.898 1.00 0.00 C ATOM 39 O PRO A 4 7.594 -7.661 1.489 1.00 0.00 O ATOM 40 CB PRO A 4 8.805 -6.929 -1.005 1.00 0.00 C ATOM 41 CG PRO A 4 9.650 -5.690 -0.742 1.00 0.00 C ATOM 42 CD PRO A 4 8.730 -4.551 -1.186 1.00 0.00 C ATOM 0 HA PRO A 4 6.610 -7.031 -1.084 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.137 -7.781 -0.411 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.845 -7.234 -2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.923 -5.603 0.310 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.579 -5.705 -1.312 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.899 -3.657 -0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.919 -4.279 -2.224 1.00 0.00 H new ATOM 50 N MET A 5 6.256 -5.872 1.536 1.00 0.00 N ATOM 51 CA MET A 5 5.859 -5.983 2.956 1.00 0.00 C ATOM 52 C MET A 5 4.328 -5.855 3.137 1.00 0.00 C ATOM 53 O MET A 5 3.580 -6.150 2.212 1.00 0.00 O ATOM 54 CB MET A 5 6.687 -5.009 3.817 1.00 0.00 C ATOM 55 CG MET A 5 8.187 -5.318 3.775 1.00 0.00 C ATOM 56 SD MET A 5 9.172 -4.407 4.998 1.00 0.00 S ATOM 57 CE MET A 5 10.760 -5.237 4.737 1.00 0.00 C ATOM 0 H MET A 5 5.829 -5.072 1.069 1.00 0.00 H new ATOM 0 HA MET A 5 6.092 -6.985 3.317 1.00 0.00 H new ATOM 0 HB2 MET A 5 6.520 -3.990 3.469 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.339 -5.055 4.849 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.330 -6.387 3.934 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.565 -5.090 2.778 1.00 0.00 H new ATOM 0 HE1 MET A 5 11.564 -4.618 5.134 1.00 0.00 H new ATOM 0 HE2 MET A 5 10.756 -6.199 5.249 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.917 -5.395 3.670 1.00 0.00 H new ATOM 67 N VAL A 6 3.818 -5.521 4.333 1.00 0.00 N ATOM 68 CA VAL A 6 2.366 -5.456 4.620 1.00 0.00 C ATOM 69 C VAL A 6 2.019 -4.377 5.654 1.00 0.00 C ATOM 70 O VAL A 6 2.816 -4.089 6.546 1.00 0.00 O ATOM 71 CB VAL A 6 1.846 -6.849 5.044 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.410 -7.326 6.390 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.314 -6.915 5.105 1.00 0.00 C ATOM 0 H VAL A 6 4.401 -5.286 5.137 1.00 0.00 H new ATOM 0 HA VAL A 6 1.858 -5.162 3.702 1.00 0.00 H new ATOM 0 HB VAL A 6 2.205 -7.516 4.261 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.004 -8.310 6.627 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.497 -7.387 6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.130 -6.620 7.172 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.005 -7.915 5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.053 -6.187 5.829 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.099 -6.689 4.122 1.00 0.00 H new ATOM 83 N GLY A 7 0.814 -3.806 5.565 1.00 0.00 N ATOM 84 CA GLY A 7 0.329 -2.753 6.459 1.00 0.00 C ATOM 85 C GLY A 7 0.913 -1.382 6.111 1.00 0.00 C ATOM 86 O GLY A 7 1.628 -1.244 5.126 1.00 0.00 O ATOM 0 H GLY A 7 0.134 -4.070 4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.759 -2.706 6.406 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.587 -3.005 7.488 1.00 0.00 H new ATOM 90 N LEU A 8 0.618 -0.361 6.924 1.00 0.00 N ATOM 91 CA LEU A 8 0.979 1.061 6.740 1.00 0.00 C ATOM 92 C LEU A 8 0.231 1.737 5.571 1.00 0.00 C ATOM 93 O LEU A 8 -0.442 2.734 5.801 1.00 0.00 O ATOM 94 CB LEU A 8 2.517 1.233 6.638 1.00 0.00 C ATOM 95 CG LEU A 8 3.131 2.541 7.181 1.00 0.00 C ATOM 96 CD1 LEU A 8 2.427 3.821 6.740 1.00 0.00 C ATOM 97 CD2 LEU A 8 3.187 2.520 8.710 1.00 0.00 C ATOM 0 H LEU A 8 0.088 -0.508 7.783 1.00 0.00 H new ATOM 0 HA LEU A 8 0.643 1.589 7.633 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.983 0.400 7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.796 1.142 5.588 1.00 0.00 H new ATOM 0 HG LEU A 8 4.130 2.568 6.746 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.934 4.683 7.174 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.453 3.894 5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.391 3.801 7.078 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.623 3.451 9.071 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.179 2.413 9.110 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.799 1.681 9.040 1.00 0.00 H new ATOM 109 N ASP A 9 0.357 1.184 4.363 1.00 0.00 N ATOM 110 CA ASP A 9 0.000 1.722 3.043 1.00 0.00 C ATOM 111 C ASP A 9 -1.134 2.758 3.028 1.00 0.00 C ATOM 112 O ASP A 9 -2.316 2.404 3.100 1.00 0.00 O ATOM 113 CB ASP A 9 -0.269 0.561 2.088 1.00 0.00 C ATOM 114 CG ASP A 9 -0.155 0.957 0.615 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.248 1.287 0.091 1.00 0.00 O ATOM 0 H ASP A 9 0.754 0.249 4.273 1.00 0.00 H new ATOM 0 HA ASP A 9 0.860 2.301 2.706 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.435 -0.244 2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.268 0.168 2.276 1.00 0.00 H new ATOM 120 N SER A 10 -0.767 4.039 2.908 1.00 0.00 N ATOM 121 CA SER A 10 -1.634 5.217 3.085 1.00 0.00 C ATOM 122 C SER A 10 -2.853 5.292 2.151 1.00 0.00 C ATOM 123 O SER A 10 -3.665 6.209 2.274 1.00 0.00 O ATOM 124 CB SER A 10 -0.807 6.496 2.884 1.00 0.00 C ATOM 125 OG SER A 10 0.268 6.597 3.800 1.00 0.00 O ATOM 0 H SER A 10 0.191 4.299 2.673 1.00 0.00 H new ATOM 0 HA SER A 10 -2.028 5.121 4.097 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.416 6.516 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.456 7.365 2.993 1.00 0.00 H new ATOM 0 HG SER A 10 0.880 5.842 3.671 1.00 0.00 H new ATOM 131 N VAL A 11 -2.994 4.361 1.202 1.00 0.00 N ATOM 132 CA VAL A 11 -4.030 4.349 0.160 1.00 0.00 C ATOM 133 C VAL A 11 -5.015 3.184 0.335 1.00 0.00 C ATOM 134 O VAL A 11 -6.179 3.309 -0.050 1.00 0.00 O ATOM 135 CB VAL A 11 -3.359 4.329 -1.232 1.00 0.00 C ATOM 136 CG1 VAL A 11 -4.375 4.361 -2.381 1.00 0.00 C ATOM 137 CG2 VAL A 11 -2.431 5.541 -1.414 1.00 0.00 C ATOM 0 H VAL A 11 -2.364 3.561 1.135 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.623 5.259 0.253 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.799 3.395 -1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.847 4.345 -3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.028 3.491 -2.314 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.973 5.270 -2.313 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.972 5.502 -2.402 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.010 6.460 -1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.653 5.521 -0.651 1.00 0.00 H new ATOM 147 N SER A 12 -4.601 2.037 0.892 1.00 0.00 N ATOM 148 CA SER A 12 -5.463 0.840 1.015 1.00 0.00 C ATOM 149 C SER A 12 -5.073 -0.145 2.136 1.00 0.00 C ATOM 150 O SER A 12 -5.594 -1.259 2.173 1.00 0.00 O ATOM 151 CB SER A 12 -5.524 0.117 -0.344 1.00 0.00 C ATOM 152 OG SER A 12 -6.295 0.863 -1.269 1.00 0.00 O ATOM 0 H SER A 12 -3.663 1.907 1.271 1.00 0.00 H new ATOM 0 HA SER A 12 -6.445 1.209 1.309 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.516 -0.024 -0.733 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.958 -0.875 -0.216 1.00 0.00 H new ATOM 0 HG SER A 12 -6.463 1.759 -0.908 1.00 0.00 H new ATOM 158 N GLY A 13 -4.163 0.204 3.051 1.00 0.00 N ATOM 159 CA GLY A 13 -3.667 -0.688 4.113 1.00 0.00 C ATOM 160 C GLY A 13 -2.589 -1.655 3.608 1.00 0.00 C ATOM 161 O GLY A 13 -1.480 -1.650 4.128 1.00 0.00 O ATOM 0 H GLY A 13 -3.740 1.132 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.261 -0.088 4.927 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -4.500 -1.259 4.523 1.00 0.00 H new ATOM 165 N GLN A 14 -2.931 -2.415 2.561 1.00 0.00 N ATOM 166 CA GLN A 14 -2.090 -2.962 1.478 1.00 0.00 C ATOM 167 C GLN A 14 -0.643 -3.412 1.825 1.00 0.00 C ATOM 168 O GLN A 14 -0.386 -3.953 2.903 1.00 0.00 O ATOM 169 CB GLN A 14 -2.210 -1.999 0.262 1.00 0.00 C ATOM 170 CG GLN A 14 -2.982 -2.609 -0.916 1.00 0.00 C ATOM 171 CD GLN A 14 -2.377 -3.920 -1.408 1.00 0.00 C ATOM 172 OE1 GLN A 14 -2.967 -4.977 -1.279 1.00 0.00 O ATOM 173 NE2 GLN A 14 -1.175 -3.922 -1.936 1.00 0.00 N ATOM 0 H GLN A 14 -3.904 -2.694 2.434 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.489 -3.946 1.232 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.708 -1.083 0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.211 -1.719 -0.072 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.015 -2.782 -0.616 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.004 -1.894 -1.738 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.667 -3.045 -2.051 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.749 -4.801 -2.231 1.00 0.00 H new ATOM 182 N TYR A 15 0.289 -3.333 0.863 1.00 0.00 N ATOM 183 CA TYR A 15 1.655 -3.855 0.944 1.00 0.00 C ATOM 184 C TYR A 15 2.688 -2.733 1.129 1.00 0.00 C ATOM 185 O TYR A 15 3.611 -2.567 0.335 1.00 0.00 O ATOM 186 CB TYR A 15 1.965 -4.767 -0.257 1.00 0.00 C ATOM 187 CG TYR A 15 0.985 -5.889 -0.563 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.213 -6.496 0.451 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.867 -6.340 -1.893 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.704 -7.514 0.130 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.048 -7.360 -2.220 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.840 -7.943 -1.206 1.00 0.00 C ATOM 193 OH TYR A 15 -1.707 -8.944 -1.508 1.00 0.00 O ATOM 0 H TYR A 15 0.099 -2.882 -0.032 1.00 0.00 H new ATOM 0 HA TYR A 15 1.729 -4.473 1.838 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.043 -4.139 -1.144 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.946 -5.213 -0.095 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.327 -6.178 1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.481 -5.901 -2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.303 -7.966 0.906 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.144 -7.695 -3.242 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.682 -9.119 -2.472 1.00 0.00 H new ATOM 203 N TRP A 16 2.554 -1.991 2.237 1.00 0.00 N ATOM 204 CA TRP A 16 3.583 -1.087 2.776 1.00 0.00 C ATOM 205 C TRP A 16 4.003 0.083 1.867 1.00 0.00 C ATOM 206 O TRP A 16 3.538 0.237 0.743 1.00 0.00 O ATOM 207 CB TRP A 16 4.692 -1.993 3.321 1.00 0.00 C ATOM 208 CG TRP A 16 5.868 -1.429 4.045 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.076 -1.221 3.481 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.054 -1.238 5.479 1.00 0.00 C ATOM 211 NE1 TRP A 16 8.007 -0.987 4.470 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.440 -1.010 5.723 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.211 -1.302 6.607 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.975 -0.876 7.013 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.724 -1.125 7.906 1.00 0.00 C ATOM 216 CH2 TRP A 16 7.104 -0.930 8.114 1.00 0.00 C ATOM 0 H TRP A 16 1.703 -2.002 2.800 1.00 0.00 H new ATOM 0 HA TRP A 16 3.180 -0.483 3.589 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.217 -2.707 3.994 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.082 -2.562 2.477 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.281 -1.236 2.421 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.997 -0.817 4.294 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.156 -1.490 6.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.036 -0.734 7.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.053 -1.139 8.752 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.491 -0.822 9.117 1.00 0.00 H new ATOM 227 N ASP A 17 4.748 1.017 2.460 1.00 0.00 N ATOM 228 CA ASP A 17 4.688 2.453 2.123 1.00 0.00 C ATOM 229 C ASP A 17 6.018 3.181 2.398 1.00 0.00 C ATOM 230 O ASP A 17 6.139 4.391 2.214 1.00 0.00 O ATOM 231 CB ASP A 17 3.591 3.084 3.018 1.00 0.00 C ATOM 232 CG ASP A 17 2.568 3.967 2.296 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.138 3.601 1.183 1.00 0.00 O ATOM 234 OD2 ASP A 17 2.036 4.891 2.954 1.00 0.00 O ATOM 0 H ASP A 17 5.420 0.802 3.197 1.00 0.00 H new ATOM 0 HA ASP A 17 4.476 2.554 1.059 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.056 2.281 3.525 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.077 3.680 3.790 1.00 0.00 H new ATOM 239 N GLN A 18 6.997 2.476 2.980 1.00 0.00 N ATOM 240 CA GLN A 18 7.848 3.067 4.015 1.00 0.00 C ATOM 241 C GLN A 18 9.338 3.105 3.659 1.00 0.00 C ATOM 242 O GLN A 18 10.203 2.955 4.526 1.00 0.00 O ATOM 243 CB GLN A 18 7.499 2.448 5.378 1.00 0.00 C ATOM 244 CG GLN A 18 7.593 3.437 6.558 1.00 0.00 C ATOM 245 CD GLN A 18 8.864 3.312 7.385 1.00 0.00 C ATOM 246 OE1 GLN A 18 9.597 4.264 7.611 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.131 2.150 7.939 1.00 0.00 N ATOM 0 H GLN A 18 7.216 1.506 2.753 1.00 0.00 H new ATOM 0 HA GLN A 18 7.624 4.131 4.086 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.487 2.045 5.334 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.168 1.609 5.566 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.525 4.453 6.170 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.733 3.287 7.211 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.527 1.348 7.758 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.942 2.050 8.550 1.00 0.00 H new ATOM 256 N HIS A 19 9.607 3.466 2.403 1.00 0.00 N ATOM 257 CA HIS A 19 10.796 4.151 1.875 1.00 0.00 C ATOM 258 C HIS A 19 12.156 3.604 2.354 1.00 0.00 C ATOM 259 O HIS A 19 12.785 4.180 3.246 1.00 0.00 O ATOM 260 CB HIS A 19 10.630 5.678 2.007 1.00 0.00 C ATOM 261 CG HIS A 19 10.422 6.219 3.406 1.00 0.00 C ATOM 262 ND1 HIS A 19 10.863 5.637 4.574 1.00 0.00 N ATOM 263 CD2 HIS A 19 9.739 7.356 3.731 1.00 0.00 C ATOM 264 CE1 HIS A 19 10.445 6.391 5.604 1.00 0.00 C ATOM 265 NE2 HIS A 19 9.768 7.454 5.115 1.00 0.00 N ATOM 0 H HIS A 19 8.938 3.270 1.658 1.00 0.00 H new ATOM 0 HA HIS A 19 10.845 3.912 0.813 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.515 6.155 1.586 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.782 5.983 1.394 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.413 4.781 4.645 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.268 8.045 3.045 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.621 6.183 6.649 1.00 0.00 H new ATOM 274 N ALA A 20 12.589 2.488 1.789 1.00 0.00 N ATOM 275 CA ALA A 20 13.901 1.852 1.939 1.00 0.00 C ATOM 276 C ALA A 20 14.028 0.757 0.858 1.00 0.00 C ATOM 277 O ALA A 20 13.002 0.237 0.443 1.00 0.00 O ATOM 278 CB ALA A 20 14.024 1.249 3.356 1.00 0.00 C ATOM 0 H ALA A 20 11.987 1.955 1.161 1.00 0.00 H new ATOM 0 HA ALA A 20 14.703 2.580 1.814 1.00 0.00 H new ATOM 0 HB1 ALA A 20 15.000 0.776 3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.918 2.040 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 20 13.241 0.505 3.504 1.00 0.00 H new ATOM 284 N PRO A 21 15.225 0.268 0.478 1.00 0.00 N ATOM 285 CA PRO A 21 15.398 -0.659 -0.660 1.00 0.00 C ATOM 286 C PRO A 21 14.830 -2.096 -0.485 1.00 0.00 C ATOM 287 O PRO A 21 15.223 -3.012 -1.203 1.00 0.00 O ATOM 288 CB PRO A 21 16.904 -0.623 -0.963 1.00 0.00 C ATOM 289 CG PRO A 21 17.538 -0.260 0.377 1.00 0.00 C ATOM 290 CD PRO A 21 16.519 0.700 0.982 1.00 0.00 C ATOM 0 HA PRO A 21 14.788 -0.324 -1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 21 17.262 -1.586 -1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 21 17.140 0.115 -1.730 1.00 0.00 H new ATOM 0 HG2 PRO A 21 17.689 -1.138 1.005 1.00 0.00 H new ATOM 0 HG3 PRO A 21 18.512 0.212 0.249 1.00 0.00 H new ATOM 0 HD2 PRO A 21 16.547 0.665 2.071 1.00 0.00 H new ATOM 0 HD3 PRO A 21 16.729 1.729 0.691 1.00 0.00 H new ATOM 298 N LEU A 22 13.918 -2.306 0.472 1.00 0.00 N ATOM 299 CA LEU A 22 13.044 -3.473 0.686 1.00 0.00 C ATOM 300 C LEU A 22 11.596 -3.034 1.042 1.00 0.00 C ATOM 301 O LEU A 22 10.858 -3.767 1.690 1.00 0.00 O ATOM 302 CB LEU A 22 13.649 -4.368 1.791 1.00 0.00 C ATOM 303 CG LEU A 22 15.038 -4.960 1.488 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.589 -5.650 2.738 1.00 0.00 C ATOM 305 CD2 LEU A 22 14.988 -6.002 0.369 1.00 0.00 C ATOM 0 H LEU A 22 13.755 -1.596 1.186 1.00 0.00 H new ATOM 0 HA LEU A 22 12.983 -4.046 -0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.716 -3.784 2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.959 -5.189 1.985 1.00 0.00 H new ATOM 0 HG LEU A 22 15.674 -4.132 1.176 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.572 -6.068 2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.675 -4.924 3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.913 -6.451 3.039 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.990 -6.392 0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 22 14.328 -6.819 0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.611 -5.539 -0.543 1.00 0.00 H new ATOM 317 N ALA A 23 11.228 -1.797 0.719 1.00 0.00 N ATOM 318 CA ALA A 23 10.087 -1.022 1.215 1.00 0.00 C ATOM 319 C ALA A 23 9.714 0.122 0.243 1.00 0.00 C ATOM 320 O ALA A 23 9.119 1.119 0.662 1.00 0.00 O ATOM 321 CB ALA A 23 10.485 -0.461 2.588 1.00 0.00 C ATOM 0 H ALA A 23 11.769 -1.260 0.041 1.00 0.00 H new ATOM 0 HA ALA A 23 9.206 -1.659 1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.661 0.125 2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.714 -1.284 3.265 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.364 0.175 2.480 1.00 0.00 H new ATOM 327 N ASP A 24 10.097 -0.050 -1.023 1.00 0.00 N ATOM 328 CA ASP A 24 9.892 0.807 -2.194 1.00 0.00 C ATOM 329 C ASP A 24 9.146 -0.003 -3.276 1.00 0.00 C ATOM 330 O ASP A 24 9.141 -1.257 -3.166 1.00 0.00 O ATOM 331 CB ASP A 24 11.257 1.314 -2.734 1.00 0.00 C ATOM 332 CG ASP A 24 12.169 2.097 -1.760 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.665 2.775 -0.834 1.00 0.00 O ATOM 334 OD2 ASP A 24 13.413 2.049 -1.925 1.00 0.00 O ATOM 335 OXT ASP A 24 8.558 0.628 -4.181 1.00 0.00 O ATOM 0 H ASP A 24 10.617 -0.888 -1.283 1.00 0.00 H new ATOM 0 HA ASP A 24 9.297 1.677 -1.917 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.816 0.451 -3.096 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.061 1.952 -3.596 1.00 0.00 H new TER 340 ASP A 24