USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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+ -91:sc= 0.199 (180deg=-0.194) USER MOD Single : A 3 THR OG1 : rot -78:sc= 0.867 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 19 HIS : no HD1:sc= 0.174 K(o=0.17,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 24.406 18.745 23.219 1.00 0.00 N ATOM 2 CA GLY A 1 24.245 18.433 21.813 1.00 0.00 C ATOM 3 C GLY A 1 24.950 19.370 20.841 1.00 0.00 C ATOM 4 O GLY A 1 25.763 20.173 21.292 1.00 0.00 O ATOM 0 H3 GLY A 1 25.234 18.240 23.594 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.610 17.420 21.641 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.180 18.432 21.580 1.00 0.00 H new ATOM 8 N PRO A 2 24.732 19.243 19.531 1.00 0.00 N ATOM 9 CA PRO A 2 25.420 19.956 18.472 1.00 0.00 C ATOM 10 C PRO A 2 24.978 21.374 18.143 1.00 0.00 C ATOM 11 O PRO A 2 25.466 21.923 17.157 1.00 0.00 O ATOM 12 CB PRO A 2 25.263 19.027 17.272 1.00 0.00 C ATOM 13 CG PRO A 2 23.889 18.385 17.442 1.00 0.00 C ATOM 14 CD PRO A 2 23.808 18.282 18.962 1.00 0.00 C ATOM 0 HA PRO A 2 26.443 20.154 18.793 1.00 0.00 H new ATOM 0 HB2 PRO A 2 25.326 19.580 16.335 1.00 0.00 H new ATOM 0 HB3 PRO A 2 26.050 18.273 17.251 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.091 19.000 17.026 1.00 0.00 H new ATOM 0 HG3 PRO A 2 23.825 17.411 16.958 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.792 18.483 19.303 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.060 17.273 19.289 1.00 0.00 H new ATOM 22 N THR A 3 24.089 22.000 18.918 1.00 0.00 N ATOM 23 CA THR A 3 23.590 23.345 18.707 1.00 0.00 C ATOM 24 C THR A 3 24.623 24.439 18.938 1.00 0.00 C ATOM 25 O THR A 3 25.651 24.194 19.565 1.00 0.00 O ATOM 26 CB THR A 3 22.406 23.653 19.618 1.00 0.00 C ATOM 27 OG1 THR A 3 22.843 23.706 20.958 1.00 0.00 O ATOM 28 CG2 THR A 3 21.196 22.732 19.492 1.00 0.00 C ATOM 0 H THR A 3 23.685 21.557 19.743 1.00 0.00 H new ATOM 0 HA THR A 3 23.300 23.353 17.656 1.00 0.00 H new ATOM 0 HB THR A 3 22.037 24.620 19.278 1.00 0.00 H new ATOM 0 HG1 THR A 3 22.957 22.795 21.301 1.00 0.00 H new ATOM 0 HG21 THR A 3 20.421 23.052 20.189 1.00 0.00 H new ATOM 0 HG22 THR A 3 20.809 22.777 18.474 1.00 0.00 H new ATOM 0 HG23 THR A 3 21.492 21.709 19.723 1.00 0.00 H new ATOM 36 N PRO A 4 24.389 25.701 18.571 1.00 0.00 N ATOM 37 CA PRO A 4 25.128 26.866 19.012 1.00 0.00 C ATOM 38 C PRO A 4 24.744 27.517 20.333 1.00 0.00 C ATOM 39 O PRO A 4 25.342 28.481 20.805 1.00 0.00 O ATOM 40 CB PRO A 4 24.960 27.824 17.835 1.00 0.00 C ATOM 41 CG PRO A 4 23.509 27.608 17.414 1.00 0.00 C ATOM 42 CD PRO A 4 23.374 26.102 17.617 1.00 0.00 C ATOM 0 HA PRO A 4 26.149 26.572 19.255 1.00 0.00 H new ATOM 0 HB2 PRO A 4 25.145 28.858 18.128 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.653 27.593 17.026 1.00 0.00 H new ATOM 0 HG2 PRO A 4 22.811 28.173 18.032 1.00 0.00 H new ATOM 0 HG3 PRO A 4 23.330 27.903 16.380 1.00 0.00 H new ATOM 0 HD2 PRO A 4 22.380 25.852 17.987 1.00 0.00 H new ATOM 0 HD3 PRO A 4 23.505 25.574 16.672 1.00 0.00 H new ATOM 50 N MET A 5 23.703 26.997 20.987 1.00 0.00 N ATOM 51 CA MET A 5 23.232 27.512 22.256 1.00 0.00 C ATOM 52 C MET A 5 24.050 26.883 23.374 1.00 0.00 C ATOM 53 O MET A 5 23.911 25.680 23.585 1.00 0.00 O ATOM 54 CB MET A 5 21.766 27.198 22.542 1.00 0.00 C ATOM 55 CG MET A 5 20.906 28.029 21.595 1.00 0.00 C ATOM 56 SD MET A 5 19.140 28.167 21.964 1.00 0.00 S ATOM 57 CE MET A 5 18.578 29.169 20.566 1.00 0.00 C ATOM 0 H MET A 5 23.166 26.202 20.641 1.00 0.00 H new ATOM 0 HA MET A 5 23.341 28.595 22.205 1.00 0.00 H new ATOM 0 HB2 MET A 5 21.570 26.135 22.399 1.00 0.00 H new ATOM 0 HB3 MET A 5 21.523 27.430 23.579 1.00 0.00 H new ATOM 0 HG2 MET A 5 21.321 29.036 21.562 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.008 27.609 20.594 1.00 0.00 H new ATOM 0 HE1 MET A 5 17.505 29.341 20.650 1.00 0.00 H new ATOM 0 HE2 MET A 5 19.101 30.125 20.570 1.00 0.00 H new ATOM 0 HE3 MET A 5 18.789 28.644 19.634 1.00 0.00 H new ATOM 67 N VAL A 6 24.891 27.634 24.090 1.00 0.00 N ATOM 68 CA VAL A 6 25.606 27.143 25.250 1.00 0.00 C ATOM 69 C VAL A 6 24.664 26.602 26.316 1.00 0.00 C ATOM 70 O VAL A 6 23.587 27.158 26.517 1.00 0.00 O ATOM 71 CB VAL A 6 26.448 28.265 25.852 1.00 0.00 C ATOM 72 CG1 VAL A 6 27.515 27.672 26.768 1.00 0.00 C ATOM 73 CG2 VAL A 6 27.221 29.197 24.924 1.00 0.00 C ATOM 0 H VAL A 6 25.090 28.610 23.870 1.00 0.00 H new ATOM 0 HA VAL A 6 26.244 26.325 24.916 1.00 0.00 H new ATOM 0 HB VAL A 6 25.676 28.870 26.327 1.00 0.00 H new ATOM 0 HG11 VAL A 6 28.114 28.475 27.196 1.00 0.00 H new ATOM 0 HG12 VAL A 6 27.035 27.110 27.570 1.00 0.00 H new ATOM 0 HG13 VAL A 6 28.159 27.006 26.193 1.00 0.00 H new ATOM 0 HG21 VAL A 6 27.763 29.933 25.517 1.00 0.00 H new ATOM 0 HG22 VAL A 6 27.928 28.616 24.332 1.00 0.00 H new ATOM 0 HG23 VAL A 6 26.525 29.708 24.259 1.00 0.00 H new ATOM 83 N GLY A 7 25.059 25.500 26.957 1.00 0.00 N ATOM 84 CA GLY A 7 24.252 24.899 28.000 1.00 0.00 C ATOM 85 C GLY A 7 24.335 23.381 28.078 1.00 0.00 C ATOM 86 O GLY A 7 25.273 22.708 27.656 1.00 0.00 O ATOM 0 H GLY A 7 25.934 25.012 26.766 1.00 0.00 H new ATOM 0 HA2 GLY A 7 24.556 25.315 28.960 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.212 25.184 27.844 1.00 0.00 H new ATOM 90 N LEU A 8 23.367 22.827 28.812 1.00 0.00 N ATOM 91 CA LEU A 8 23.142 21.411 29.019 1.00 0.00 C ATOM 92 C LEU A 8 22.546 20.724 27.799 1.00 0.00 C ATOM 93 O LEU A 8 21.483 21.057 27.280 1.00 0.00 O ATOM 94 CB LEU A 8 22.267 21.182 30.249 1.00 0.00 C ATOM 95 CG LEU A 8 22.835 21.673 31.579 1.00 0.00 C ATOM 96 CD1 LEU A 8 21.820 21.466 32.700 1.00 0.00 C ATOM 97 CD2 LEU A 8 24.129 20.942 31.924 1.00 0.00 C ATOM 0 H LEU A 8 22.681 23.399 29.305 1.00 0.00 H new ATOM 0 HA LEU A 8 24.119 20.957 29.187 1.00 0.00 H new ATOM 0 HB2 LEU A 8 21.308 21.673 30.084 1.00 0.00 H new ATOM 0 HB3 LEU A 8 22.068 20.114 30.334 1.00 0.00 H new ATOM 0 HG LEU A 8 23.049 22.737 31.477 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.240 21.821 33.641 1.00 0.00 H new ATOM 0 HD12 LEU A 8 20.911 22.024 32.475 1.00 0.00 H new ATOM 0 HD13 LEU A 8 21.583 20.405 32.785 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.512 21.310 32.875 1.00 0.00 H new ATOM 0 HD22 LEU A 8 23.933 19.873 32.001 1.00 0.00 H new ATOM 0 HD23 LEU A 8 24.867 21.120 31.142 1.00 0.00 H new ATOM 109 N ASP A 9 23.256 19.668 27.396 1.00 0.00 N ATOM 110 CA ASP A 9 22.960 18.761 26.306 1.00 0.00 C ATOM 111 C ASP A 9 22.279 17.528 26.882 1.00 0.00 C ATOM 112 O ASP A 9 22.332 17.221 28.072 1.00 0.00 O ATOM 113 CB ASP A 9 24.289 18.349 25.678 1.00 0.00 C ATOM 114 CG ASP A 9 24.053 17.947 24.229 1.00 0.00 C ATOM 115 OD1 ASP A 9 23.640 16.784 24.033 1.00 0.00 O ATOM 0 H ASP A 9 24.123 19.412 27.869 1.00 0.00 H new ATOM 0 HA ASP A 9 22.313 19.229 25.564 1.00 0.00 H new ATOM 0 HB2 ASP A 9 25.000 19.174 25.728 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.725 17.518 26.232 1.00 0.00 H new ATOM 120 N SER A 10 21.598 16.735 26.052 1.00 0.00 N ATOM 121 CA SER A 10 21.103 15.411 26.374 1.00 0.00 C ATOM 122 C SER A 10 22.170 14.326 26.375 1.00 0.00 C ATOM 123 O SER A 10 21.935 13.263 26.946 1.00 0.00 O ATOM 124 CB SER A 10 20.100 15.038 25.286 1.00 0.00 C ATOM 125 OG SER A 10 18.979 15.892 25.271 1.00 0.00 O ATOM 0 H SER A 10 21.371 17.018 25.099 1.00 0.00 H new ATOM 0 HA SER A 10 20.688 15.459 27.381 1.00 0.00 H new ATOM 0 HB2 SER A 10 20.593 15.073 24.314 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.768 14.011 25.438 1.00 0.00 H new ATOM 0 HG SER A 10 18.367 15.615 24.558 1.00 0.00 H new ATOM 131 N VAL A 11 23.355 14.537 25.798 1.00 0.00 N ATOM 132 CA VAL A 11 24.427 13.576 25.633 1.00 0.00 C ATOM 133 C VAL A 11 25.769 14.158 26.055 1.00 0.00 C ATOM 134 O VAL A 11 26.331 13.643 27.018 1.00 0.00 O ATOM 135 CB VAL A 11 24.470 13.057 24.199 1.00 0.00 C ATOM 136 CG1 VAL A 11 25.485 11.921 24.107 1.00 0.00 C ATOM 137 CG2 VAL A 11 23.136 12.469 23.746 1.00 0.00 C ATOM 0 H VAL A 11 23.599 15.448 25.410 1.00 0.00 H new ATOM 0 HA VAL A 11 24.223 12.731 26.291 1.00 0.00 H new ATOM 0 HB VAL A 11 24.726 13.909 23.570 1.00 0.00 H new ATOM 0 HG11 VAL A 11 25.520 11.546 23.084 1.00 0.00 H new ATOM 0 HG12 VAL A 11 26.470 12.290 24.392 1.00 0.00 H new ATOM 0 HG13 VAL A 11 25.191 11.115 24.779 1.00 0.00 H new ATOM 0 HG21 VAL A 11 23.224 12.115 22.719 1.00 0.00 H new ATOM 0 HG22 VAL A 11 22.867 11.636 24.395 1.00 0.00 H new ATOM 0 HG23 VAL A 11 22.363 13.236 23.801 1.00 0.00 H new ATOM 147 N SER A 12 26.283 15.174 25.356 1.00 0.00 N ATOM 148 CA SER A 12 27.698 15.490 25.345 1.00 0.00 C ATOM 149 C SER A 12 27.899 16.951 24.968 1.00 0.00 C ATOM 150 O SER A 12 26.975 17.588 24.468 1.00 0.00 O ATOM 151 CB SER A 12 28.465 14.589 24.382 1.00 0.00 C ATOM 152 OG SER A 12 27.809 14.442 23.143 1.00 0.00 O ATOM 0 H SER A 12 25.718 15.799 24.781 1.00 0.00 H new ATOM 0 HA SER A 12 28.090 15.316 26.347 1.00 0.00 H new ATOM 0 HB2 SER A 12 29.460 15.003 24.216 1.00 0.00 H new ATOM 0 HB3 SER A 12 28.600 13.608 24.837 1.00 0.00 H new ATOM 0 HG SER A 12 28.338 13.859 22.560 1.00 0.00 H new ATOM 158 N GLY A 13 29.113 17.444 25.223 1.00 0.00 N ATOM 159 CA GLY A 13 29.574 18.779 24.897 1.00 0.00 C ATOM 160 C GLY A 13 29.148 19.807 25.934 1.00 0.00 C ATOM 161 O GLY A 13 28.652 19.431 26.994 1.00 0.00 O ATOM 0 H GLY A 13 29.831 16.888 25.686 1.00 0.00 H new ATOM 0 HA2 GLY A 13 30.661 18.776 24.817 1.00 0.00 H new ATOM 0 HA3 GLY A 13 29.183 19.067 23.921 1.00 0.00 H new ATOM 165 N GLN A 14 29.138 21.117 25.674 1.00 0.00 N ATOM 166 CA GLN A 14 28.745 22.214 26.536 1.00 0.00 C ATOM 167 C GLN A 14 27.704 23.150 25.939 1.00 0.00 C ATOM 168 O GLN A 14 27.652 24.345 26.225 1.00 0.00 O ATOM 169 CB GLN A 14 29.947 22.871 27.208 1.00 0.00 C ATOM 170 CG GLN A 14 30.909 23.493 26.198 1.00 0.00 C ATOM 171 CD GLN A 14 32.283 23.626 26.837 1.00 0.00 C ATOM 172 OE1 GLN A 14 32.582 24.629 27.481 1.00 0.00 O ATOM 173 NE2 GLN A 14 33.180 22.648 26.687 1.00 0.00 N ATOM 0 H GLN A 14 29.436 21.460 24.761 1.00 0.00 H new ATOM 0 HA GLN A 14 28.180 21.779 27.360 1.00 0.00 H new ATOM 0 HB2 GLN A 14 29.599 23.641 27.897 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.479 22.128 27.803 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.969 22.873 25.304 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.544 24.471 25.884 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.939 21.812 26.154 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.106 22.737 27.106 1.00 0.00 H new ATOM 182 N TYR A 15 26.880 22.589 25.051 1.00 0.00 N ATOM 183 CA TYR A 15 25.813 23.209 24.293 1.00 0.00 C ATOM 184 C TYR A 15 24.550 22.360 24.291 1.00 0.00 C ATOM 185 O TYR A 15 24.617 21.178 24.617 1.00 0.00 O ATOM 186 CB TYR A 15 26.338 23.403 22.873 1.00 0.00 C ATOM 187 CG TYR A 15 27.405 24.462 22.733 1.00 0.00 C ATOM 188 CD1 TYR A 15 28.700 24.323 23.246 1.00 0.00 C ATOM 189 CD2 TYR A 15 27.015 25.691 22.187 1.00 0.00 C ATOM 190 CE1 TYR A 15 29.625 25.375 23.216 1.00 0.00 C ATOM 191 CE2 TYR A 15 27.910 26.766 22.119 1.00 0.00 C ATOM 192 CZ TYR A 15 29.201 26.596 22.658 1.00 0.00 C ATOM 193 OH TYR A 15 30.048 27.665 22.714 1.00 0.00 O ATOM 0 H TYR A 15 26.958 21.596 24.831 1.00 0.00 H new ATOM 0 HA TYR A 15 25.535 24.161 24.745 1.00 0.00 H new ATOM 0 HB2 TYR A 15 26.738 22.454 22.516 1.00 0.00 H new ATOM 0 HB3 TYR A 15 25.502 23.661 22.223 1.00 0.00 H new ATOM 0 HD1 TYR A 15 28.995 23.378 23.677 1.00 0.00 H new ATOM 0 HD2 TYR A 15 26.009 25.812 21.813 1.00 0.00 H new ATOM 0 HE1 TYR A 15 30.625 25.254 23.606 1.00 0.00 H new ATOM 0 HE2 TYR A 15 27.618 27.702 21.665 1.00 0.00 H new ATOM 0 HH TYR A 15 29.625 28.440 22.290 1.00 0.00 H new ATOM 203 N TRP A 16 23.406 22.919 23.890 1.00 0.00 N ATOM 204 CA TRP A 16 22.111 22.272 23.832 1.00 0.00 C ATOM 205 C TRP A 16 22.024 21.138 22.820 1.00 0.00 C ATOM 206 O TRP A 16 22.748 21.108 21.828 1.00 0.00 O ATOM 207 CB TRP A 16 21.006 23.302 23.615 1.00 0.00 C ATOM 208 CG TRP A 16 20.578 24.116 24.794 1.00 0.00 C ATOM 209 CD1 TRP A 16 21.271 24.993 25.554 1.00 0.00 C ATOM 210 CD2 TRP A 16 19.245 24.093 25.386 1.00 0.00 C ATOM 211 NE1 TRP A 16 20.472 25.505 26.558 1.00 0.00 N ATOM 212 CE2 TRP A 16 19.205 24.961 26.509 1.00 0.00 C ATOM 213 CE3 TRP A 16 18.073 23.395 25.053 1.00 0.00 C ATOM 214 CZ2 TRP A 16 18.069 25.055 27.320 1.00 0.00 C ATOM 215 CZ3 TRP A 16 16.940 23.472 25.872 1.00 0.00 C ATOM 216 CH2 TRP A 16 16.963 24.244 27.041 1.00 0.00 C ATOM 0 H TRP A 16 23.366 23.890 23.581 1.00 0.00 H new ATOM 0 HA TRP A 16 21.969 21.796 24.802 1.00 0.00 H new ATOM 0 HB2 TRP A 16 21.335 23.988 22.834 1.00 0.00 H new ATOM 0 HB3 TRP A 16 20.130 22.779 23.232 1.00 0.00 H new ATOM 0 HD1 TRP A 16 22.307 25.257 25.398 1.00 0.00 H new ATOM 0 HE1 TRP A 16 20.778 26.194 27.245 1.00 0.00 H new ATOM 0 HE3 TRP A 16 18.045 22.793 24.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 18.046 25.745 28.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 16.044 22.934 25.601 1.00 0.00 H new ATOM 0 HH2 TRP A 16 16.128 24.213 27.726 1.00 0.00 H new ATOM 227 N ASP A 17 21.020 20.265 22.925 1.00 0.00 N ATOM 228 CA ASP A 17 20.600 19.323 21.907 1.00 0.00 C ATOM 229 C ASP A 17 19.355 19.683 21.107 1.00 0.00 C ATOM 230 O ASP A 17 18.502 20.446 21.556 1.00 0.00 O ATOM 231 CB ASP A 17 20.471 17.972 22.606 1.00 0.00 C ATOM 232 CG ASP A 17 20.494 16.883 21.543 1.00 0.00 C ATOM 233 OD1 ASP A 17 21.333 16.934 20.619 1.00 0.00 O1- ATOM 234 OD2 ASP A 17 19.611 15.996 21.565 1.00 0.00 O ATOM 0 H ASP A 17 20.453 20.199 23.771 1.00 0.00 H new ATOM 0 HA ASP A 17 21.356 19.321 21.122 1.00 0.00 H new ATOM 0 HB2 ASP A 17 21.288 17.830 23.313 1.00 0.00 H new ATOM 0 HB3 ASP A 17 19.544 17.926 23.177 1.00 0.00 H new ATOM 239 N GLN A 18 19.184 19.063 19.938 1.00 0.00 N ATOM 240 CA GLN A 18 18.088 19.291 19.017 1.00 0.00 C ATOM 241 C GLN A 18 16.806 18.544 19.360 1.00 0.00 C ATOM 242 O GLN A 18 15.731 18.835 18.844 1.00 0.00 O ATOM 243 CB GLN A 18 18.598 19.024 17.604 1.00 0.00 C ATOM 244 CG GLN A 18 19.633 20.048 17.151 1.00 0.00 C ATOM 245 CD GLN A 18 19.851 19.967 15.647 1.00 0.00 C ATOM 246 OE1 GLN A 18 20.837 19.434 15.144 1.00 0.00 O ATOM 247 NE2 GLN A 18 18.964 20.567 14.850 1.00 0.00 N ATOM 0 H GLN A 18 19.839 18.358 19.600 1.00 0.00 H new ATOM 0 HA GLN A 18 17.774 20.331 19.100 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.036 18.027 17.562 1.00 0.00 H new ATOM 0 HB3 GLN A 18 17.757 19.032 16.911 1.00 0.00 H new ATOM 0 HG2 GLN A 18 19.302 21.051 17.422 1.00 0.00 H new ATOM 0 HG3 GLN A 18 20.576 19.873 17.670 1.00 0.00 H new ATOM 0 HE21 GLN A 18 18.140 21.015 15.250 1.00 0.00 H new ATOM 0 HE22 GLN A 18 19.111 20.578 13.841 1.00 0.00 H new ATOM 256 N HIS A 19 16.894 17.588 20.287 1.00 0.00 N ATOM 257 CA HIS A 19 15.747 16.901 20.848 1.00 0.00 C ATOM 258 C HIS A 19 14.912 17.809 21.740 1.00 0.00 C ATOM 259 O HIS A 19 15.405 18.848 22.175 1.00 0.00 O ATOM 260 CB HIS A 19 16.351 15.703 21.574 1.00 0.00 C ATOM 261 CG HIS A 19 15.369 14.737 22.177 1.00 0.00 C ATOM 262 ND1 HIS A 19 14.110 14.445 21.655 1.00 0.00 N ATOM 263 CD2 HIS A 19 15.513 14.114 23.390 1.00 0.00 C ATOM 264 CE1 HIS A 19 13.573 13.590 22.529 1.00 0.00 C ATOM 265 NE2 HIS A 19 14.371 13.360 23.584 1.00 0.00 N ATOM 0 H HIS A 19 17.784 17.270 20.670 1.00 0.00 H new ATOM 0 HA HIS A 19 15.031 16.581 20.091 1.00 0.00 H new ATOM 0 HB2 HIS A 19 16.983 15.158 20.872 1.00 0.00 H new ATOM 0 HB3 HIS A 19 17.001 16.073 22.367 1.00 0.00 H new ATOM 0 HD2 HIS A 19 16.354 14.196 24.062 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.603 13.133 22.401 1.00 0.00 H new ATOM 0 HE2 HIS A 19 14.173 12.748 24.375 1.00 0.00 H new ATOM 273 N ALA A 20 13.710 17.379 22.127 1.00 0.00 N ATOM 274 CA ALA A 20 12.835 18.040 23.075 1.00 0.00 C ATOM 275 C ALA A 20 12.459 16.989 24.109 1.00 0.00 C ATOM 276 O ALA A 20 11.445 16.315 23.945 1.00 0.00 O ATOM 277 CB ALA A 20 11.627 18.620 22.344 1.00 0.00 C ATOM 0 H ALA A 20 13.307 16.515 21.764 1.00 0.00 H new ATOM 0 HA ALA A 20 13.313 18.883 23.573 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.972 19.116 23.060 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.964 19.342 21.600 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.081 17.817 21.849 1.00 0.00 H new ATOM 283 N PRO A 21 13.188 16.889 25.224 1.00 0.00 N ATOM 284 CA PRO A 21 12.812 16.025 26.324 1.00 0.00 C ATOM 285 C PRO A 21 11.583 16.563 27.044 1.00 0.00 C ATOM 286 O PRO A 21 11.382 17.771 27.135 1.00 0.00 O ATOM 287 CB PRO A 21 14.079 15.921 27.167 1.00 0.00 C ATOM 288 CG PRO A 21 15.039 17.021 26.721 1.00 0.00 C ATOM 289 CD PRO A 21 14.381 17.662 25.503 1.00 0.00 C ATOM 0 HA PRO A 21 12.492 15.028 26.023 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.842 16.029 28.225 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.539 14.941 27.042 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.195 17.752 27.514 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.017 16.611 26.469 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.130 18.704 25.701 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.057 17.654 24.648 1.00 0.00 H new ATOM 297 N LEU A 22 10.727 15.631 27.470 1.00 0.00 N ATOM 298 CA LEU A 22 9.479 15.966 28.126 1.00 0.00 C ATOM 299 C LEU A 22 9.413 15.696 29.623 1.00 0.00 C ATOM 300 O LEU A 22 10.263 15.016 30.191 1.00 0.00 O ATOM 301 CB LEU A 22 8.305 15.416 27.321 1.00 0.00 C ATOM 302 CG LEU A 22 8.156 13.932 27.002 1.00 0.00 C ATOM 303 CD1 LEU A 22 8.144 12.945 28.166 1.00 0.00 C ATOM 304 CD2 LEU A 22 6.836 13.595 26.313 1.00 0.00 C ATOM 0 H LEU A 22 10.887 14.629 27.366 1.00 0.00 H new ATOM 0 HA LEU A 22 9.410 17.054 28.122 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.398 15.715 27.847 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.307 15.942 26.366 1.00 0.00 H new ATOM 0 HG LEU A 22 9.055 13.810 26.398 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.032 11.931 27.782 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.081 13.022 28.718 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.311 13.176 28.830 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.793 12.524 26.114 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.005 13.878 26.960 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.766 14.142 25.373 1.00 0.00 H new ATOM 316 N ALA A 23 8.303 16.062 30.271 1.00 0.00 N ATOM 317 CA ALA A 23 7.923 15.814 31.646 1.00 0.00 C ATOM 318 C ALA A 23 9.011 16.190 32.643 1.00 0.00 C ATOM 319 O ALA A 23 9.187 15.478 33.629 1.00 0.00 O ATOM 320 CB ALA A 23 7.376 14.394 31.758 1.00 0.00 C ATOM 0 H ALA A 23 7.580 16.594 29.786 1.00 0.00 H new ATOM 0 HA ALA A 23 7.114 16.484 31.936 1.00 0.00 H new ATOM 0 HB1 ALA A 23 7.086 14.196 32.790 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.506 14.287 31.110 1.00 0.00 H new ATOM 0 HB3 ALA A 23 8.144 13.683 31.454 1.00 0.00 H new ATOM 326 N ASP A 24 9.792 17.250 32.424 1.00 0.00 N ATOM 327 CA ASP A 24 10.652 17.800 33.453 1.00 0.00 C ATOM 328 C ASP A 24 9.881 18.445 34.596 1.00 0.00 C ATOM 329 O ASP A 24 8.868 19.112 34.299 1.00 0.00 O ATOM 330 CB ASP A 24 11.676 18.732 32.814 1.00 0.00 C ATOM 331 CG ASP A 24 12.623 17.998 31.874 1.00 0.00 C ATOM 332 OD1 ASP A 24 13.187 16.986 32.341 1.00 0.00 O ATOM 333 OD2 ASP A 24 12.824 18.441 30.723 1.00 0.00 O1- ATOM 334 OXT ASP A 24 10.272 18.174 35.753 1.00 0.00 O ATOM 0 H ASP A 24 9.840 17.742 31.532 1.00 0.00 H new ATOM 0 HA ASP A 24 11.189 16.978 33.927 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.156 19.515 32.262 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.254 19.223 33.597 1.00 0.00 H new TER 339 ASP A 24