USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=7 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= 0.472 K(o=1.1,f=0.43) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.617 K(o=1.1,f=-6!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 27:sc= 0.627 USER MOD Single : A 5 MET CE :methyl 142:sc= -1.62 (180deg=-6.03!) USER MOD Single : A 10 SER OG : rot 78:sc= 1.25 USER MOD Single : A 12 SER OG : rot -33:sc= 0.479 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.138 F(o=-1.3!,f=-0.14) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.489 0.377 -0.274 1.00 0.00 N ATOM 2 CA GLY A 1 0.944 0.822 -1.603 1.00 0.00 C ATOM 3 C GLY A 1 1.773 -0.207 -2.411 1.00 0.00 C ATOM 4 O GLY A 1 1.746 -1.407 -2.125 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.055 1.139 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.069 1.098 -2.192 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.542 1.724 -1.478 1.00 0.00 H new ATOM 8 N PRO A 2 2.405 0.199 -3.531 1.00 0.00 N ATOM 9 CA PRO A 2 3.066 -0.690 -4.496 1.00 0.00 C ATOM 10 C PRO A 2 4.480 -1.147 -4.058 1.00 0.00 C ATOM 11 O PRO A 2 5.496 -0.653 -4.548 1.00 0.00 O ATOM 12 CB PRO A 2 3.078 0.114 -5.804 1.00 0.00 C ATOM 13 CG PRO A 2 3.221 1.558 -5.317 1.00 0.00 C ATOM 14 CD PRO A 2 2.397 1.568 -4.029 1.00 0.00 C ATOM 0 HA PRO A 2 2.532 -1.635 -4.595 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.906 -0.178 -6.450 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.161 -0.031 -6.375 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.263 1.821 -5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.837 2.270 -6.047 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.827 2.251 -3.297 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.379 1.907 -4.221 1.00 0.00 H new ATOM 22 N THR A 3 4.568 -2.119 -3.152 1.00 0.00 N ATOM 23 CA THR A 3 5.810 -2.767 -2.666 1.00 0.00 C ATOM 24 C THR A 3 5.493 -4.234 -2.249 1.00 0.00 C ATOM 25 O THR A 3 4.351 -4.661 -2.435 1.00 0.00 O ATOM 26 CB THR A 3 6.391 -1.843 -1.563 1.00 0.00 C ATOM 27 OG1 THR A 3 7.006 -0.752 -2.211 1.00 0.00 O ATOM 28 CG2 THR A 3 7.478 -2.362 -0.628 1.00 0.00 C ATOM 0 H THR A 3 3.736 -2.505 -2.706 1.00 0.00 H new ATOM 0 HA THR A 3 6.586 -2.873 -3.424 1.00 0.00 H new ATOM 0 HB THR A 3 5.519 -1.660 -0.935 1.00 0.00 H new ATOM 0 HG1 THR A 3 6.579 -0.605 -3.081 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.759 -1.577 0.075 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.103 -3.225 -0.078 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.351 -2.655 -1.212 1.00 0.00 H new ATOM 36 N PRO A 4 6.461 -5.090 -1.844 1.00 0.00 N ATOM 37 CA PRO A 4 6.151 -6.428 -1.288 1.00 0.00 C ATOM 38 C PRO A 4 5.921 -6.563 0.240 1.00 0.00 C ATOM 39 O PRO A 4 5.470 -7.623 0.668 1.00 0.00 O ATOM 40 CB PRO A 4 7.299 -7.339 -1.745 1.00 0.00 C ATOM 41 CG PRO A 4 8.464 -6.394 -2.017 1.00 0.00 C ATOM 42 CD PRO A 4 7.754 -5.145 -2.524 1.00 0.00 C ATOM 0 HA PRO A 4 5.166 -6.699 -1.668 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.554 -8.069 -0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.027 -7.899 -2.640 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.045 -6.195 -1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.153 -6.800 -2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.342 -4.252 -2.310 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.621 -5.188 -3.605 1.00 0.00 H new ATOM 50 N MET A 5 6.221 -5.560 1.075 1.00 0.00 N ATOM 51 CA MET A 5 6.075 -5.639 2.548 1.00 0.00 C ATOM 52 C MET A 5 4.631 -5.371 3.025 1.00 0.00 C ATOM 53 O MET A 5 3.778 -4.960 2.246 1.00 0.00 O ATOM 54 CB MET A 5 7.080 -4.693 3.237 1.00 0.00 C ATOM 55 CG MET A 5 8.415 -5.388 3.536 1.00 0.00 C ATOM 56 SD MET A 5 9.338 -6.099 2.143 1.00 0.00 S ATOM 57 CE MET A 5 9.537 -4.639 1.107 1.00 0.00 C ATOM 0 H MET A 5 6.576 -4.660 0.752 1.00 0.00 H new ATOM 0 HA MET A 5 6.301 -6.665 2.839 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.257 -3.827 2.600 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.649 -4.322 4.167 1.00 0.00 H new ATOM 0 HG2 MET A 5 9.063 -4.666 4.032 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.222 -6.187 4.251 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.524 -4.653 0.644 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.772 -4.637 0.330 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.436 -3.742 1.718 1.00 0.00 H new ATOM 67 N VAL A 6 4.322 -5.573 4.313 1.00 0.00 N ATOM 68 CA VAL A 6 2.950 -5.461 4.853 1.00 0.00 C ATOM 69 C VAL A 6 2.813 -4.384 5.935 1.00 0.00 C ATOM 70 O VAL A 6 3.665 -4.231 6.803 1.00 0.00 O ATOM 71 CB VAL A 6 2.439 -6.845 5.303 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.155 -7.420 6.529 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.931 -6.833 5.577 1.00 0.00 C ATOM 0 H VAL A 6 5.017 -5.820 5.018 1.00 0.00 H new ATOM 0 HA VAL A 6 2.303 -5.116 4.046 1.00 0.00 H new ATOM 0 HB VAL A 6 2.666 -7.496 4.459 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.731 -8.394 6.774 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.217 -7.531 6.311 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.026 -6.745 7.375 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.610 -7.826 5.891 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.710 -6.114 6.366 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.398 -6.550 4.669 1.00 0.00 H new ATOM 83 N GLY A 7 1.719 -3.620 5.879 1.00 0.00 N ATOM 84 CA GLY A 7 1.478 -2.453 6.735 1.00 0.00 C ATOM 85 C GLY A 7 1.747 -1.134 6.006 1.00 0.00 C ATOM 86 O GLY A 7 1.924 -1.100 4.790 1.00 0.00 O ATOM 0 H GLY A 7 0.959 -3.799 5.223 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.446 -2.469 7.085 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.115 -2.515 7.618 1.00 0.00 H new ATOM 90 N LEU A 8 1.753 -0.037 6.769 1.00 0.00 N ATOM 91 CA LEU A 8 1.961 1.357 6.345 1.00 0.00 C ATOM 92 C LEU A 8 0.846 1.916 5.433 1.00 0.00 C ATOM 93 O LEU A 8 0.107 2.803 5.855 1.00 0.00 O ATOM 94 CB LEU A 8 3.390 1.519 5.761 1.00 0.00 C ATOM 95 CG LEU A 8 4.036 2.906 5.931 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.184 4.064 5.418 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.421 3.173 7.389 1.00 0.00 C ATOM 0 H LEU A 8 1.601 -0.102 7.776 1.00 0.00 H new ATOM 0 HA LEU A 8 1.886 1.986 7.232 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.038 0.778 6.229 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.355 1.285 4.697 1.00 0.00 H new ATOM 0 HG LEU A 8 4.930 2.867 5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.714 5.003 5.576 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.992 3.931 4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.237 4.086 5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.874 4.161 7.471 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.529 3.130 8.015 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.134 2.418 7.721 1.00 0.00 H new ATOM 109 N ASP A 9 0.740 1.388 4.214 1.00 0.00 N ATOM 110 CA ASP A 9 0.037 1.898 3.024 1.00 0.00 C ATOM 111 C ASP A 9 -1.298 2.595 3.317 1.00 0.00 C ATOM 112 O ASP A 9 -1.427 3.793 3.084 1.00 0.00 O ATOM 113 CB ASP A 9 -0.060 0.711 2.046 1.00 0.00 C ATOM 114 CG ASP A 9 -0.300 1.066 0.569 1.00 0.00 C ATOM 115 OD1 ASP A 9 -1.529 1.161 0.307 1.00 0.00 O ATOM 0 H ASP A 9 1.191 0.497 4.008 1.00 0.00 H new ATOM 0 HA ASP A 9 0.600 2.716 2.574 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.863 0.135 2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.868 0.059 2.377 1.00 0.00 H new ATOM 120 N SER A 10 -2.275 1.883 3.889 1.00 0.00 N ATOM 121 CA SER A 10 -3.545 2.404 4.445 1.00 0.00 C ATOM 122 C SER A 10 -4.478 3.194 3.504 1.00 0.00 C ATOM 123 O SER A 10 -5.616 3.458 3.884 1.00 0.00 O ATOM 124 CB SER A 10 -3.282 3.260 5.696 1.00 0.00 C ATOM 125 OG SER A 10 -2.478 2.566 6.632 1.00 0.00 O ATOM 0 H SER A 10 -2.204 0.870 3.986 1.00 0.00 H new ATOM 0 HA SER A 10 -4.088 1.485 4.666 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.789 4.188 5.407 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.230 3.533 6.159 1.00 0.00 H new ATOM 0 HG SER A 10 -1.542 2.596 6.345 1.00 0.00 H new ATOM 131 N VAL A 11 -4.036 3.576 2.302 1.00 0.00 N ATOM 132 CA VAL A 11 -4.700 4.547 1.414 1.00 0.00 C ATOM 133 C VAL A 11 -4.693 4.061 -0.038 1.00 0.00 C ATOM 134 O VAL A 11 -5.741 4.036 -0.673 1.00 0.00 O ATOM 135 CB VAL A 11 -4.043 5.942 1.527 1.00 0.00 C ATOM 136 CG1 VAL A 11 -4.840 7.003 0.756 1.00 0.00 C ATOM 137 CG2 VAL A 11 -3.936 6.433 2.979 1.00 0.00 C ATOM 0 H VAL A 11 -3.174 3.206 1.902 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.738 4.634 1.736 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.045 5.818 1.106 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.350 7.971 0.857 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.887 6.728 -0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.850 7.064 1.160 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.467 7.417 2.997 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.933 6.498 3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.332 5.733 3.556 1.00 0.00 H new ATOM 147 N SER A 12 -3.543 3.614 -0.555 1.00 0.00 N ATOM 148 CA SER A 12 -3.458 2.909 -1.845 1.00 0.00 C ATOM 149 C SER A 12 -3.956 1.448 -1.768 1.00 0.00 C ATOM 150 O SER A 12 -4.072 0.793 -2.804 1.00 0.00 O ATOM 151 CB SER A 12 -2.029 2.991 -2.395 1.00 0.00 C ATOM 152 OG SER A 12 -1.985 2.440 -3.699 1.00 0.00 O ATOM 0 H SER A 12 -2.642 3.730 -0.092 1.00 0.00 H new ATOM 0 HA SER A 12 -4.132 3.413 -2.537 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.697 4.029 -2.417 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.345 2.452 -1.739 1.00 0.00 H new ATOM 0 HG SER A 12 -2.628 1.703 -3.765 1.00 0.00 H new ATOM 158 N GLY A 13 -4.292 0.946 -0.572 1.00 0.00 N ATOM 159 CA GLY A 13 -4.982 -0.326 -0.336 1.00 0.00 C ATOM 160 C GLY A 13 -4.105 -1.578 -0.434 1.00 0.00 C ATOM 161 O GLY A 13 -4.650 -2.658 -0.652 1.00 0.00 O ATOM 0 H GLY A 13 -4.080 1.439 0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.434 -0.296 0.656 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.797 -0.417 -1.055 1.00 0.00 H new ATOM 165 N GLN A 14 -2.776 -1.451 -0.348 1.00 0.00 N ATOM 166 CA GLN A 14 -1.844 -2.440 -0.910 1.00 0.00 C ATOM 167 C GLN A 14 -0.600 -2.680 -0.004 1.00 0.00 C ATOM 168 O GLN A 14 -0.503 -2.170 1.113 1.00 0.00 O ATOM 169 CB GLN A 14 -1.557 -1.969 -2.361 1.00 0.00 C ATOM 170 CG GLN A 14 -1.669 -3.019 -3.483 1.00 0.00 C ATOM 171 CD GLN A 14 -0.536 -4.029 -3.625 1.00 0.00 C ATOM 172 OE1 GLN A 14 0.700 -3.697 -3.333 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.745 -5.157 -4.034 1.00 0.00 N flip ATOM 0 H GLN A 14 -2.316 -0.664 0.110 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.271 -3.442 -0.945 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.243 -1.154 -2.593 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.549 -1.554 -2.387 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.595 -3.573 -3.332 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.766 -2.488 -4.430 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.694 -5.446 -4.270 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.029 -5.812 -4.141 1.00 0.00 H new ATOM 182 N TYR A 15 0.330 -3.532 -0.432 1.00 0.00 N ATOM 183 CA TYR A 15 1.543 -3.952 0.280 1.00 0.00 C ATOM 184 C TYR A 15 2.651 -2.867 0.376 1.00 0.00 C ATOM 185 O TYR A 15 3.619 -2.880 -0.376 1.00 0.00 O ATOM 186 CB TYR A 15 2.027 -5.262 -0.373 1.00 0.00 C ATOM 187 CG TYR A 15 1.138 -6.451 -0.053 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.211 -7.046 1.221 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.235 -6.954 -1.011 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.375 -8.128 1.549 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.608 -8.036 -0.686 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.543 -8.620 0.596 1.00 0.00 C ATOM 193 OH TYR A 15 -1.351 -9.665 0.912 1.00 0.00 O ATOM 0 H TYR A 15 0.254 -3.979 -1.346 1.00 0.00 H new ATOM 0 HA TYR A 15 1.295 -4.119 1.328 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.069 -5.128 -1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.042 -5.474 -0.038 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.913 -6.669 1.950 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.189 -6.510 -1.995 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.435 -8.581 2.527 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.304 -8.418 -1.419 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.924 -9.879 0.146 1.00 0.00 H new ATOM 203 N TRP A 16 2.542 -1.965 1.360 1.00 0.00 N ATOM 204 CA TRP A 16 3.579 -1.018 1.836 1.00 0.00 C ATOM 205 C TRP A 16 3.902 0.175 0.911 1.00 0.00 C ATOM 206 O TRP A 16 3.698 0.160 -0.295 1.00 0.00 O ATOM 207 CB TRP A 16 4.840 -1.792 2.257 1.00 0.00 C ATOM 208 CG TRP A 16 5.889 -1.060 3.032 1.00 0.00 C ATOM 209 CD1 TRP A 16 6.924 -0.367 2.507 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.068 -1.016 4.476 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.770 0.032 3.520 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.266 -0.299 4.762 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.355 -1.541 5.572 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.727 -0.098 6.071 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.806 -1.350 6.889 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.990 -0.634 7.143 1.00 0.00 C ATOM 0 H TRP A 16 1.673 -1.864 1.884 1.00 0.00 H new ATOM 0 HA TRP A 16 3.138 -0.524 2.702 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.523 -2.648 2.852 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.306 -2.186 1.354 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.066 -0.158 1.457 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.658 0.512 3.370 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.447 -2.099 5.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.634 0.460 6.253 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.239 -1.756 7.713 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.332 -0.496 8.158 1.00 0.00 H new ATOM 227 N ASP A 17 4.377 1.262 1.528 1.00 0.00 N ATOM 228 CA ASP A 17 4.386 2.617 0.936 1.00 0.00 C ATOM 229 C ASP A 17 5.481 3.540 1.515 1.00 0.00 C ATOM 230 O ASP A 17 5.522 4.745 1.262 1.00 0.00 O ATOM 231 CB ASP A 17 2.997 3.237 1.191 1.00 0.00 C ATOM 232 CG ASP A 17 2.251 3.720 -0.056 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.900 4.053 -1.071 1.00 0.00 O ATOM 234 OD2 ASP A 17 1.000 3.676 0.006 1.00 0.00 O ATOM 0 H ASP A 17 4.774 1.232 2.467 1.00 0.00 H new ATOM 0 HA ASP A 17 4.610 2.523 -0.127 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.377 2.499 1.701 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.114 4.080 1.872 1.00 0.00 H new ATOM 239 N GLN A 18 6.360 3.015 2.375 1.00 0.00 N ATOM 240 CA GLN A 18 7.406 3.835 2.988 1.00 0.00 C ATOM 241 C GLN A 18 8.545 4.120 1.993 1.00 0.00 C ATOM 242 O GLN A 18 8.839 3.316 1.118 1.00 0.00 O ATOM 243 CB GLN A 18 7.930 3.142 4.253 1.00 0.00 C ATOM 244 CG GLN A 18 8.406 4.124 5.334 1.00 0.00 C ATOM 245 CD GLN A 18 9.792 3.749 5.833 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.786 4.207 5.290 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.923 2.928 6.848 1.00 0.00 N ATOM 0 H GLN A 18 6.367 2.035 2.659 1.00 0.00 H new ATOM 0 HA GLN A 18 6.979 4.798 3.269 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.142 2.512 4.666 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.755 2.483 3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.422 5.136 4.930 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.703 4.124 6.167 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.095 2.544 7.303 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.853 2.674 7.182 1.00 0.00 H new ATOM 256 N HIS A 19 9.262 5.236 2.183 1.00 0.00 N ATOM 257 CA HIS A 19 10.371 5.725 1.335 1.00 0.00 C ATOM 258 C HIS A 19 11.664 4.867 1.293 1.00 0.00 C ATOM 259 O HIS A 19 12.754 5.425 1.184 1.00 0.00 O ATOM 260 CB HIS A 19 10.671 7.189 1.719 1.00 0.00 C ATOM 261 CG HIS A 19 11.340 7.409 3.063 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.591 6.466 4.045 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.844 8.603 3.498 1.00 0.00 C ATOM 264 CE1 HIS A 19 12.224 7.079 5.062 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.391 8.381 4.751 1.00 0.00 N ATOM 0 H HIS A 19 9.079 5.858 2.971 1.00 0.00 H new ATOM 0 HA HIS A 19 10.013 5.640 0.309 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.306 7.622 0.946 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.733 7.744 1.709 1.00 0.00 H new ATOM 0 HD1 HIS A 19 11.340 5.478 4.005 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.820 9.542 2.965 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.546 6.606 5.978 1.00 0.00 H new ATOM 274 N ALA A 20 11.575 3.550 1.456 1.00 0.00 N ATOM 275 CA ALA A 20 12.687 2.600 1.474 1.00 0.00 C ATOM 276 C ALA A 20 12.342 1.359 0.621 1.00 0.00 C ATOM 277 O ALA A 20 11.169 1.002 0.540 1.00 0.00 O ATOM 278 CB ALA A 20 12.967 2.223 2.937 1.00 0.00 C ATOM 0 H ALA A 20 10.674 3.089 1.587 1.00 0.00 H new ATOM 0 HA ALA A 20 13.582 3.046 1.041 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.794 1.514 2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.229 3.119 3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 20 12.077 1.768 3.372 1.00 0.00 H new ATOM 284 N PRO A 21 13.334 0.687 0.001 1.00 0.00 N ATOM 285 CA PRO A 21 13.098 -0.457 -0.890 1.00 0.00 C ATOM 286 C PRO A 21 12.648 -1.726 -0.151 1.00 0.00 C ATOM 287 O PRO A 21 12.050 -2.610 -0.756 1.00 0.00 O ATOM 288 CB PRO A 21 14.440 -0.691 -1.593 1.00 0.00 C ATOM 289 CG PRO A 21 15.465 -0.204 -0.568 1.00 0.00 C ATOM 290 CD PRO A 21 14.757 0.988 0.075 1.00 0.00 C ATOM 0 HA PRO A 21 12.283 -0.237 -1.580 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.587 -1.743 -1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.508 -0.132 -2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.704 -0.976 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.403 0.089 -1.041 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.076 1.122 1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 21 14.990 1.913 -0.453 1.00 0.00 H new ATOM 298 N LEU A 22 12.951 -1.811 1.145 1.00 0.00 N ATOM 299 CA LEU A 22 12.502 -2.830 2.086 1.00 0.00 C ATOM 300 C LEU A 22 12.458 -2.257 3.509 1.00 0.00 C ATOM 301 O LEU A 22 12.881 -1.119 3.741 1.00 0.00 O ATOM 302 CB LEU A 22 13.366 -4.101 1.955 1.00 0.00 C ATOM 303 CG LEU A 22 14.870 -3.900 2.242 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.295 -4.541 3.560 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.714 -4.505 1.119 1.00 0.00 C ATOM 0 H LEU A 22 13.557 -1.123 1.592 1.00 0.00 H new ATOM 0 HA LEU A 22 11.482 -3.132 1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.979 -4.857 2.638 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.254 -4.496 0.945 1.00 0.00 H new ATOM 0 HG LEU A 22 15.033 -2.824 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.360 -4.374 3.719 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.731 -4.095 4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 22 15.097 -5.612 3.524 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.771 -4.355 1.337 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.507 -5.573 1.043 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.466 -4.020 0.175 1.00 0.00 H new ATOM 317 N ALA A 23 11.924 -3.042 4.438 1.00 0.00 N ATOM 318 CA ALA A 23 11.832 -2.737 5.868 1.00 0.00 C ATOM 319 C ALA A 23 12.076 -3.976 6.751 1.00 0.00 C ATOM 320 O ALA A 23 12.520 -3.824 7.890 1.00 0.00 O ATOM 321 CB ALA A 23 10.460 -2.110 6.142 1.00 0.00 C ATOM 0 H ALA A 23 11.524 -3.952 4.208 1.00 0.00 H new ATOM 0 HA ALA A 23 12.620 -2.031 6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 23 10.372 -1.876 7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.355 -1.195 5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.676 -2.813 5.860 1.00 0.00 H new ATOM 327 N ASP A 24 11.875 -5.158 6.166 1.00 0.00 N ATOM 328 CA ASP A 24 12.171 -6.510 6.632 1.00 0.00 C ATOM 329 C ASP A 24 13.072 -7.207 5.589 1.00 0.00 C ATOM 330 O ASP A 24 13.930 -8.022 5.997 1.00 0.00 O ATOM 331 CB ASP A 24 10.840 -7.284 6.829 1.00 0.00 C ATOM 332 CG ASP A 24 9.670 -6.517 7.490 1.00 0.00 C ATOM 333 OD1 ASP A 24 8.933 -5.808 6.756 1.00 0.00 O ATOM 334 OD2 ASP A 24 9.452 -6.702 8.713 1.00 0.00 O ATOM 335 OXT ASP A 24 12.926 -6.863 4.389 1.00 0.00 O ATOM 0 H ASP A 24 11.448 -5.191 5.240 1.00 0.00 H new ATOM 0 HA ASP A 24 12.696 -6.483 7.587 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.505 -7.636 5.853 1.00 0.00 H new ATOM 0 HB3 ASP A 24 11.049 -8.168 7.432 1.00 0.00 H new TER 340 ASP A 24