USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=7 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 Single : A 1 GLY N :NH3+ 148:sc= 0.141 (180deg=-0.014) USER MOD Single : A 3 THR OG1 : rot 126:sc= 1.26 USER MOD Single : A 5 MET CE :methyl 174:sc= 0 (180deg=-0.0339) USER MOD Single : A 10 SER OG : rot -38:sc= 0.77 USER MOD Single : A 12 SER OG : rot 8:sc= 0.265 USER MOD Single : A 14 GLN : amide:sc= 0.681 K(o=0.68,f=-0.068) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0115 X(o=-0.011,f=0) USER MOD Single : A 19 HIS : no HE2:sc= 0.808 K(o=0.81,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.226 0.070 0.079 1.00 0.00 N ATOM 2 CA GLY A 1 1.914 0.365 -1.184 1.00 0.00 C ATOM 3 C GLY A 1 2.566 -0.876 -1.850 1.00 0.00 C ATOM 4 O GLY A 1 2.103 -2.003 -1.654 1.00 0.00 O ATOM 0 H3 GLY A 1 1.294 0.893 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.201 0.806 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.685 1.113 -1.000 1.00 0.00 H new ATOM 8 N PRO A 2 3.552 -0.708 -2.754 1.00 0.00 N ATOM 9 CA PRO A 2 3.950 -1.734 -3.737 1.00 0.00 C ATOM 10 C PRO A 2 4.885 -2.851 -3.230 1.00 0.00 C ATOM 11 O PRO A 2 5.007 -3.883 -3.889 1.00 0.00 O ATOM 12 CB PRO A 2 4.646 -0.932 -4.844 1.00 0.00 C ATOM 13 CG PRO A 2 5.300 0.216 -4.072 1.00 0.00 C ATOM 14 CD PRO A 2 4.244 0.545 -3.019 1.00 0.00 C ATOM 0 HA PRO A 2 3.063 -2.288 -4.044 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.383 -1.533 -5.376 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.936 -0.567 -5.586 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.245 -0.085 -3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.512 1.070 -4.716 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.704 0.938 -2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.553 1.306 -3.382 1.00 0.00 H new ATOM 22 N THR A 3 5.561 -2.651 -2.099 1.00 0.00 N ATOM 23 CA THR A 3 6.590 -3.547 -1.524 1.00 0.00 C ATOM 24 C THR A 3 5.995 -4.862 -0.964 1.00 0.00 C ATOM 25 O THR A 3 4.827 -4.904 -0.575 1.00 0.00 O ATOM 26 CB THR A 3 7.442 -2.796 -0.464 1.00 0.00 C ATOM 27 OG1 THR A 3 7.928 -3.643 0.558 1.00 0.00 O ATOM 28 CG2 THR A 3 6.641 -1.718 0.256 1.00 0.00 C ATOM 0 H THR A 3 5.406 -1.823 -1.524 1.00 0.00 H new ATOM 0 HA THR A 3 7.250 -3.844 -2.339 1.00 0.00 H new ATOM 0 HB THR A 3 8.264 -2.374 -1.042 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.901 -3.550 0.625 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.277 -1.220 0.987 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.280 -0.988 -0.468 1.00 0.00 H new ATOM 0 HG23 THR A 3 5.792 -2.174 0.765 1.00 0.00 H new ATOM 36 N PRO A 4 6.770 -5.969 -0.925 1.00 0.00 N ATOM 37 CA PRO A 4 6.332 -7.267 -0.403 1.00 0.00 C ATOM 38 C PRO A 4 6.452 -7.384 1.137 1.00 0.00 C ATOM 39 O PRO A 4 7.226 -8.202 1.642 1.00 0.00 O ATOM 40 CB PRO A 4 7.225 -8.272 -1.147 1.00 0.00 C ATOM 41 CG PRO A 4 8.555 -7.523 -1.235 1.00 0.00 C ATOM 42 CD PRO A 4 8.100 -6.093 -1.515 1.00 0.00 C ATOM 0 HA PRO A 4 5.269 -7.440 -0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.322 -9.211 -0.602 1.00 0.00 H new ATOM 0 HB3 PRO A 4 6.829 -8.515 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.125 -7.595 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.190 -7.912 -2.031 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.790 -5.372 -1.077 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.071 -5.896 -2.587 1.00 0.00 H new ATOM 50 N MET A 5 5.679 -6.607 1.903 1.00 0.00 N ATOM 51 CA MET A 5 5.572 -6.724 3.371 1.00 0.00 C ATOM 52 C MET A 5 4.087 -6.717 3.810 1.00 0.00 C ATOM 53 O MET A 5 3.314 -7.534 3.311 1.00 0.00 O ATOM 54 CB MET A 5 6.456 -5.668 4.067 1.00 0.00 C ATOM 55 CG MET A 5 7.943 -5.800 3.722 1.00 0.00 C ATOM 56 SD MET A 5 9.022 -4.662 4.637 1.00 0.00 S ATOM 57 CE MET A 5 10.607 -5.145 3.907 1.00 0.00 C ATOM 0 H MET A 5 5.097 -5.863 1.518 1.00 0.00 H new ATOM 0 HA MET A 5 5.965 -7.687 3.697 1.00 0.00 H new ATOM 0 HB2 MET A 5 6.112 -4.673 3.785 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.331 -5.754 5.146 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.261 -6.823 3.920 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.074 -5.627 2.654 1.00 0.00 H new ATOM 0 HE1 MET A 5 11.391 -4.479 4.267 1.00 0.00 H new ATOM 0 HE2 MET A 5 10.842 -6.170 4.193 1.00 0.00 H new ATOM 0 HE3 MET A 5 10.543 -5.077 2.821 1.00 0.00 H new ATOM 67 N VAL A 6 3.660 -5.862 4.757 1.00 0.00 N ATOM 68 CA VAL A 6 2.238 -5.680 5.127 1.00 0.00 C ATOM 69 C VAL A 6 1.991 -4.368 5.890 1.00 0.00 C ATOM 70 O VAL A 6 2.796 -3.984 6.735 1.00 0.00 O ATOM 71 CB VAL A 6 1.739 -6.897 5.947 1.00 0.00 C ATOM 72 CG1 VAL A 6 2.403 -7.042 7.324 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.215 -6.899 6.117 1.00 0.00 C ATOM 0 H VAL A 6 4.295 -5.271 5.294 1.00 0.00 H new ATOM 0 HA VAL A 6 1.667 -5.614 4.201 1.00 0.00 H new ATOM 0 HB VAL A 6 2.038 -7.758 5.349 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.998 -7.917 7.833 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.479 -7.161 7.198 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.203 -6.151 7.920 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.085 -7.771 6.698 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.094 -5.992 6.637 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.260 -6.935 5.137 1.00 0.00 H new ATOM 83 N GLY A 7 0.841 -3.718 5.671 1.00 0.00 N ATOM 84 CA GLY A 7 0.345 -2.600 6.494 1.00 0.00 C ATOM 85 C GLY A 7 0.803 -1.208 6.032 1.00 0.00 C ATOM 86 O GLY A 7 1.401 -1.072 4.973 1.00 0.00 O ATOM 0 H GLY A 7 0.215 -3.957 4.902 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.745 -2.626 6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.671 -2.752 7.523 1.00 0.00 H new ATOM 90 N LEU A 8 0.501 -0.163 6.822 1.00 0.00 N ATOM 91 CA LEU A 8 0.820 1.272 6.607 1.00 0.00 C ATOM 92 C LEU A 8 0.023 1.924 5.457 1.00 0.00 C ATOM 93 O LEU A 8 -0.617 2.949 5.676 1.00 0.00 O ATOM 94 CB LEU A 8 2.350 1.453 6.448 1.00 0.00 C ATOM 95 CG LEU A 8 2.984 2.815 6.805 1.00 0.00 C ATOM 96 CD1 LEU A 8 2.324 4.044 6.179 1.00 0.00 C ATOM 97 CD2 LEU A 8 3.022 3.027 8.322 1.00 0.00 C ATOM 0 H LEU A 8 -0.010 -0.302 7.694 1.00 0.00 H new ATOM 0 HA LEU A 8 0.495 1.812 7.496 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.837 0.693 7.060 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.601 1.235 5.410 1.00 0.00 H new ATOM 0 HG LEU A 8 3.984 2.741 6.377 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.851 4.943 6.499 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.366 3.966 5.093 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.284 4.101 6.499 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.474 3.994 8.543 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.007 3.001 8.719 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.613 2.237 8.785 1.00 0.00 H new ATOM 109 N ASP A 9 0.024 1.285 4.285 1.00 0.00 N ATOM 110 CA ASP A 9 -0.494 1.603 2.936 1.00 0.00 C ATOM 111 C ASP A 9 -2.016 1.917 2.853 1.00 0.00 C ATOM 112 O ASP A 9 -2.681 1.651 1.858 1.00 0.00 O ATOM 113 CB ASP A 9 -0.095 0.393 2.055 1.00 0.00 C ATOM 114 CG ASP A 9 0.132 0.681 0.558 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.918 0.631 -0.129 1.00 0.00 O ATOM 0 H ASP A 9 0.467 0.367 4.251 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.057 2.541 2.594 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.819 -0.040 2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.873 -0.365 2.143 1.00 0.00 H new ATOM 120 N SER A 10 -2.634 2.483 3.891 1.00 0.00 N ATOM 121 CA SER A 10 -4.076 2.775 4.005 1.00 0.00 C ATOM 122 C SER A 10 -4.638 3.748 2.950 1.00 0.00 C ATOM 123 O SER A 10 -5.835 4.029 2.971 1.00 0.00 O ATOM 124 CB SER A 10 -4.388 3.313 5.407 1.00 0.00 C ATOM 125 OG SER A 10 -5.789 3.343 5.607 1.00 0.00 O ATOM 0 H SER A 10 -2.119 2.768 4.724 1.00 0.00 H new ATOM 0 HA SER A 10 -4.573 1.823 3.820 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.917 2.683 6.162 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.973 4.314 5.523 1.00 0.00 H new ATOM 0 HG SER A 10 -6.232 3.619 4.778 1.00 0.00 H new ATOM 131 N VAL A 11 -3.810 4.266 2.037 1.00 0.00 N ATOM 132 CA VAL A 11 -4.230 5.066 0.869 1.00 0.00 C ATOM 133 C VAL A 11 -4.476 4.185 -0.377 1.00 0.00 C ATOM 134 O VAL A 11 -5.077 4.642 -1.349 1.00 0.00 O ATOM 135 CB VAL A 11 -3.216 6.203 0.578 1.00 0.00 C ATOM 136 CG1 VAL A 11 -3.824 7.296 -0.316 1.00 0.00 C ATOM 137 CG2 VAL A 11 -2.757 6.918 1.862 1.00 0.00 C ATOM 0 H VAL A 11 -2.799 4.140 2.087 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.185 5.530 1.117 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.378 5.709 0.087 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.082 8.074 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.130 6.860 -1.267 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.692 7.731 0.180 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.048 7.705 1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.620 7.356 2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.277 6.200 2.527 1.00 0.00 H new ATOM 147 N SER A 12 -4.070 2.909 -0.368 1.00 0.00 N ATOM 148 CA SER A 12 -4.366 1.926 -1.431 1.00 0.00 C ATOM 149 C SER A 12 -4.667 0.498 -0.948 1.00 0.00 C ATOM 150 O SER A 12 -5.097 -0.330 -1.745 1.00 0.00 O ATOM 151 CB SER A 12 -3.237 1.928 -2.462 1.00 0.00 C ATOM 152 OG SER A 12 -3.329 3.129 -3.207 1.00 0.00 O ATOM 0 H SER A 12 -3.514 2.518 0.393 1.00 0.00 H new ATOM 0 HA SER A 12 -5.301 2.256 -1.883 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.268 1.860 -1.967 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.320 1.063 -3.120 1.00 0.00 H new ATOM 0 HG SER A 12 -4.003 3.714 -2.802 1.00 0.00 H new ATOM 158 N GLY A 13 -4.534 0.207 0.349 1.00 0.00 N ATOM 159 CA GLY A 13 -4.946 -1.064 0.961 1.00 0.00 C ATOM 160 C GLY A 13 -3.949 -2.209 0.760 1.00 0.00 C ATOM 161 O GLY A 13 -4.352 -3.369 0.814 1.00 0.00 O ATOM 0 H GLY A 13 -4.129 0.861 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.094 -0.909 2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.910 -1.359 0.546 1.00 0.00 H new ATOM 165 N GLN A 14 -2.681 -1.889 0.497 1.00 0.00 N ATOM 166 CA GLN A 14 -1.668 -2.784 -0.067 1.00 0.00 C ATOM 167 C GLN A 14 -0.524 -3.075 0.950 1.00 0.00 C ATOM 168 O GLN A 14 -0.734 -2.996 2.163 1.00 0.00 O ATOM 169 CB GLN A 14 -1.286 -2.183 -1.442 1.00 0.00 C ATOM 170 CG GLN A 14 -1.663 -3.024 -2.673 1.00 0.00 C ATOM 171 CD GLN A 14 -0.729 -4.186 -2.985 1.00 0.00 C ATOM 172 OE1 GLN A 14 -1.161 -5.265 -3.355 1.00 0.00 O ATOM 173 NE2 GLN A 14 0.575 -4.024 -2.900 1.00 0.00 N ATOM 0 H GLN A 14 -2.315 -0.955 0.680 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.028 -3.796 -0.254 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.761 -1.207 -1.534 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.209 -2.016 -1.457 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.669 -3.418 -2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.700 -2.367 -3.542 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.959 -3.130 -2.593 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.201 -4.792 -3.141 1.00 0.00 H new ATOM 182 N TYR A 15 0.656 -3.529 0.509 1.00 0.00 N ATOM 183 CA TYR A 15 1.567 -4.371 1.312 1.00 0.00 C ATOM 184 C TYR A 15 2.855 -3.700 1.844 1.00 0.00 C ATOM 185 O TYR A 15 3.810 -4.412 2.125 1.00 0.00 O ATOM 186 CB TYR A 15 1.817 -5.700 0.568 1.00 0.00 C ATOM 187 CG TYR A 15 0.604 -6.614 0.542 1.00 0.00 C ATOM 188 CD1 TYR A 15 0.212 -7.312 1.701 1.00 0.00 C ATOM 189 CD2 TYR A 15 -0.137 -6.769 -0.641 1.00 0.00 C ATOM 190 CE1 TYR A 15 -0.939 -8.128 1.681 1.00 0.00 C ATOM 191 CE2 TYR A 15 -1.296 -7.564 -0.667 1.00 0.00 C ATOM 192 CZ TYR A 15 -1.703 -8.241 0.502 1.00 0.00 C ATOM 193 OH TYR A 15 -2.824 -9.009 0.477 1.00 0.00 O ATOM 0 H TYR A 15 1.013 -3.323 -0.424 1.00 0.00 H new ATOM 0 HA TYR A 15 1.047 -4.567 2.249 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.121 -5.483 -0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.647 -6.223 1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.794 -7.222 2.607 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.188 -6.271 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.235 -8.666 2.569 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.871 -7.656 -1.576 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.227 -8.971 -0.416 1.00 0.00 H new ATOM 203 N TRP A 16 2.851 -2.378 2.074 1.00 0.00 N ATOM 204 CA TRP A 16 3.819 -1.516 2.819 1.00 0.00 C ATOM 205 C TRP A 16 4.298 -0.321 1.980 1.00 0.00 C ATOM 206 O TRP A 16 4.036 -0.250 0.786 1.00 0.00 O ATOM 207 CB TRP A 16 4.963 -2.303 3.492 1.00 0.00 C ATOM 208 CG TRP A 16 5.933 -1.600 4.391 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.233 -1.383 4.095 1.00 0.00 C ATOM 210 CD2 TRP A 16 5.763 -1.162 5.774 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.862 -0.796 5.171 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.002 -0.623 6.233 1.00 0.00 C ATOM 213 CE3 TRP A 16 4.701 -1.190 6.700 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.166 -0.091 7.520 1.00 0.00 C ATOM 215 CZ3 TRP A 16 4.860 -0.689 8.009 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.079 -0.118 8.411 1.00 0.00 C ATOM 0 H TRP A 16 2.088 -1.810 1.706 1.00 0.00 H new ATOM 0 HA TRP A 16 3.262 -1.092 3.654 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.506 -3.104 4.073 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.542 -2.775 2.698 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.707 -1.632 3.157 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.845 -0.523 5.180 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.748 -1.602 6.402 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.112 0.333 7.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.038 -0.745 8.708 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.181 0.299 9.402 1.00 0.00 H new ATOM 227 N ASP A 17 4.912 0.669 2.633 1.00 0.00 N ATOM 228 CA ASP A 17 4.767 2.076 2.222 1.00 0.00 C ATOM 229 C ASP A 17 5.988 2.957 2.584 1.00 0.00 C ATOM 230 O ASP A 17 5.969 4.176 2.417 1.00 0.00 O ATOM 231 CB ASP A 17 3.500 2.591 2.938 1.00 0.00 C ATOM 232 CG ASP A 17 2.581 3.461 2.081 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.050 2.911 1.090 1.00 0.00 O ATOM 234 OD2 ASP A 17 2.291 4.603 2.500 1.00 0.00 O ATOM 0 H ASP A 17 5.513 0.528 3.445 1.00 0.00 H new ATOM 0 HA ASP A 17 4.693 2.135 1.136 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.931 1.734 3.299 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.804 3.164 3.814 1.00 0.00 H new ATOM 239 N GLN A 18 7.047 2.377 3.164 1.00 0.00 N ATOM 240 CA GLN A 18 8.074 3.117 3.907 1.00 0.00 C ATOM 241 C GLN A 18 9.487 3.023 3.301 1.00 0.00 C ATOM 242 O GLN A 18 10.342 2.301 3.821 1.00 0.00 O ATOM 243 CB GLN A 18 8.044 2.716 5.392 1.00 0.00 C ATOM 244 CG GLN A 18 8.839 3.724 6.244 1.00 0.00 C ATOM 245 CD GLN A 18 9.435 3.090 7.489 1.00 0.00 C ATOM 246 OE1 GLN A 18 9.113 3.430 8.614 1.00 0.00 O ATOM 247 NE2 GLN A 18 10.373 2.179 7.333 1.00 0.00 N ATOM 0 H GLN A 18 7.216 1.372 3.130 1.00 0.00 H new ATOM 0 HA GLN A 18 7.820 4.174 3.823 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.012 2.671 5.741 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.465 1.718 5.513 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.639 4.154 5.641 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.184 4.545 6.536 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.650 1.887 6.396 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.823 1.765 8.150 1.00 0.00 H new ATOM 256 N HIS A 19 9.741 3.888 2.310 1.00 0.00 N ATOM 257 CA HIS A 19 11.013 4.180 1.609 1.00 0.00 C ATOM 258 C HIS A 19 12.331 3.746 2.294 1.00 0.00 C ATOM 259 O HIS A 19 12.557 4.070 3.469 1.00 0.00 O ATOM 260 CB HIS A 19 11.039 5.673 1.229 1.00 0.00 C ATOM 261 CG HIS A 19 10.736 6.609 2.373 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.092 6.403 3.690 1.00 0.00 N ATOM 263 CD2 HIS A 19 9.924 7.704 2.306 1.00 0.00 C ATOM 264 CE1 HIS A 19 10.482 7.352 4.429 1.00 0.00 C ATOM 265 NE2 HIS A 19 9.775 8.164 3.606 1.00 0.00 N ATOM 0 H HIS A 19 8.987 4.464 1.936 1.00 0.00 H new ATOM 0 HA HIS A 19 11.000 3.535 0.730 1.00 0.00 H new ATOM 0 HB2 HIS A 19 12.022 5.916 0.826 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.316 5.846 0.432 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.705 5.667 4.041 1.00 0.00 H new ATOM 0 HD2 HIS A 19 9.484 8.129 1.416 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.546 7.449 5.503 1.00 0.00 H new ATOM 274 N ALA A 20 13.217 3.138 1.500 1.00 0.00 N ATOM 275 CA ALA A 20 14.386 2.267 1.701 1.00 0.00 C ATOM 276 C ALA A 20 14.290 1.107 0.669 1.00 0.00 C ATOM 277 O ALA A 20 13.183 0.655 0.408 1.00 0.00 O ATOM 278 CB ALA A 20 14.446 1.729 3.141 1.00 0.00 C ATOM 0 H ALA A 20 13.103 3.277 0.496 1.00 0.00 H new ATOM 0 HA ALA A 20 15.305 2.833 1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 20 15.321 1.090 3.254 1.00 0.00 H new ATOM 0 HB2 ALA A 20 14.514 2.564 3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 20 13.546 1.152 3.352 1.00 0.00 H new ATOM 284 N PRO A 21 15.387 0.540 0.125 1.00 0.00 N ATOM 285 CA PRO A 21 15.366 -0.385 -1.035 1.00 0.00 C ATOM 286 C PRO A 21 14.825 -1.824 -0.795 1.00 0.00 C ATOM 287 O PRO A 21 15.273 -2.771 -1.436 1.00 0.00 O ATOM 288 CB PRO A 21 16.809 -0.362 -1.568 1.00 0.00 C ATOM 289 CG PRO A 21 17.633 -0.106 -0.311 1.00 0.00 C ATOM 290 CD PRO A 21 16.761 0.890 0.452 1.00 0.00 C ATOM 0 HA PRO A 21 14.627 -0.035 -1.756 1.00 0.00 H new ATOM 0 HB2 PRO A 21 17.079 -1.305 -2.043 1.00 0.00 H new ATOM 0 HB3 PRO A 21 16.952 0.422 -2.312 1.00 0.00 H new ATOM 0 HG2 PRO A 21 17.800 -1.020 0.259 1.00 0.00 H new ATOM 0 HG3 PRO A 21 18.614 0.308 -0.545 1.00 0.00 H new ATOM 0 HD2 PRO A 21 16.937 0.823 1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 21 16.985 1.915 0.155 1.00 0.00 H new ATOM 298 N LEU A 22 13.868 -2.002 0.121 1.00 0.00 N ATOM 299 CA LEU A 22 12.939 -3.148 0.216 1.00 0.00 C ATOM 300 C LEU A 22 11.488 -2.696 0.513 1.00 0.00 C ATOM 301 O LEU A 22 10.620 -3.528 0.777 1.00 0.00 O ATOM 302 CB LEU A 22 13.399 -4.125 1.323 1.00 0.00 C ATOM 303 CG LEU A 22 14.761 -4.805 1.121 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.106 -5.602 2.381 1.00 0.00 C ATOM 305 CD2 LEU A 22 14.740 -5.783 -0.057 1.00 0.00 C ATOM 0 H LEU A 22 13.706 -1.317 0.859 1.00 0.00 H new ATOM 0 HA LEU A 22 12.952 -3.648 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 22 13.427 -3.581 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.642 -4.903 1.426 1.00 0.00 H new ATOM 0 HG LEU A 22 15.495 -4.025 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.072 -6.090 2.250 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.153 -4.928 3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.339 -6.357 2.556 1.00 0.00 H new ATOM 0 HD21 LEU A 22 15.722 -6.243 -0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.995 -6.558 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.487 -5.246 -0.971 1.00 0.00 H new