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= 0.286 X(o=0.57,f=1) USER MOD Set 1.2: A 19 HIS : no HE2:sc= 0.281 K(o=0.57,f=-5!) USER MOD Single : A 1 GLY N :NH3+ 177:sc= -0.0969 (180deg=-0.207) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 152:sc= -1.82 (180deg=-4.82!) USER MOD Single : A 10 SER OG : rot 81:sc= 1.25 USER MOD Single : A 12 SER OG : rot 117:sc= 1.24 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0293 F(o=-1.6,f=-0.029) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.991 1.266 0.192 1.00 0.00 N ATOM 2 CA GLY A 1 1.312 1.230 -1.253 1.00 0.00 C ATOM 3 C GLY A 1 2.000 0.020 -1.917 1.00 0.00 C ATOM 4 O GLY A 1 2.130 -1.048 -1.336 1.00 0.00 O ATOM 0 H3 GLY A 1 0.579 2.190 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.374 1.387 -1.785 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.942 2.097 -1.455 1.00 0.00 H new ATOM 8 N PRO A 2 2.349 0.128 -3.216 1.00 0.00 N ATOM 9 CA PRO A 2 2.743 -1.005 -4.062 1.00 0.00 C ATOM 10 C PRO A 2 4.225 -1.424 -3.927 1.00 0.00 C ATOM 11 O PRO A 2 5.055 -1.041 -4.749 1.00 0.00 O ATOM 12 CB PRO A 2 2.382 -0.551 -5.482 1.00 0.00 C ATOM 13 CG PRO A 2 2.660 0.953 -5.437 1.00 0.00 C ATOM 14 CD PRO A 2 2.228 1.338 -4.023 1.00 0.00 C ATOM 0 HA PRO A 2 2.223 -1.915 -3.763 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.991 -1.053 -6.234 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.340 -0.763 -5.722 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.713 1.175 -5.612 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.091 1.492 -6.194 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.858 2.135 -3.627 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.203 1.709 -4.017 1.00 0.00 H new ATOM 22 N THR A 3 4.552 -2.258 -2.936 1.00 0.00 N ATOM 23 CA THR A 3 5.863 -2.927 -2.777 1.00 0.00 C ATOM 24 C THR A 3 5.661 -4.380 -2.266 1.00 0.00 C ATOM 25 O THR A 3 4.520 -4.841 -2.282 1.00 0.00 O ATOM 26 CB THR A 3 6.776 -1.990 -1.950 1.00 0.00 C ATOM 27 OG1 THR A 3 7.935 -1.703 -2.697 1.00 0.00 O ATOM 28 CG2 THR A 3 7.276 -2.421 -0.576 1.00 0.00 C ATOM 0 H THR A 3 3.896 -2.499 -2.194 1.00 0.00 H new ATOM 0 HA THR A 3 6.393 -3.079 -3.717 1.00 0.00 H new ATOM 0 HB THR A 3 6.096 -1.161 -1.752 1.00 0.00 H new ATOM 0 HG1 THR A 3 8.518 -1.108 -2.181 1.00 0.00 H new ATOM 0 HG21 THR A 3 7.900 -1.634 -0.153 1.00 0.00 H new ATOM 0 HG22 THR A 3 6.425 -2.602 0.081 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.861 -3.336 -0.672 1.00 0.00 H new ATOM 36 N PRO A 4 6.696 -5.188 -1.945 1.00 0.00 N ATOM 37 CA PRO A 4 6.514 -6.541 -1.373 1.00 0.00 C ATOM 38 C PRO A 4 6.371 -6.675 0.172 1.00 0.00 C ATOM 39 O PRO A 4 6.391 -7.803 0.657 1.00 0.00 O ATOM 40 CB PRO A 4 7.696 -7.363 -1.916 1.00 0.00 C ATOM 41 CG PRO A 4 8.787 -6.330 -2.169 1.00 0.00 C ATOM 42 CD PRO A 4 7.993 -5.105 -2.613 1.00 0.00 C ATOM 0 HA PRO A 4 5.533 -6.902 -1.683 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.020 -8.116 -1.198 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.427 -7.890 -2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.371 -6.130 -1.271 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.486 -6.660 -2.937 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.512 -4.186 -2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.872 -5.093 -3.696 1.00 0.00 H new ATOM 50 N MET A 5 6.236 -5.599 0.964 1.00 0.00 N ATOM 51 CA MET A 5 6.142 -5.641 2.452 1.00 0.00 C ATOM 52 C MET A 5 4.687 -5.499 2.950 1.00 0.00 C ATOM 53 O MET A 5 3.792 -5.241 2.162 1.00 0.00 O ATOM 54 CB MET A 5 7.027 -4.536 3.075 1.00 0.00 C ATOM 55 CG MET A 5 8.352 -5.042 3.659 1.00 0.00 C ATOM 56 SD MET A 5 9.545 -5.800 2.519 1.00 0.00 S ATOM 57 CE MET A 5 9.522 -4.641 1.136 1.00 0.00 C ATOM 0 H MET A 5 6.187 -4.651 0.591 1.00 0.00 H new ATOM 0 HA MET A 5 6.502 -6.619 2.771 1.00 0.00 H new ATOM 0 HB2 MET A 5 7.242 -3.787 2.313 1.00 0.00 H new ATOM 0 HB3 MET A 5 6.463 -4.037 3.863 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.844 -4.202 4.149 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.119 -5.772 4.434 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.485 -4.664 0.626 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.735 -4.924 0.437 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.332 -3.634 1.508 1.00 0.00 H new ATOM 67 N VAL A 6 4.401 -5.594 4.257 1.00 0.00 N ATOM 68 CA VAL A 6 3.015 -5.472 4.770 1.00 0.00 C ATOM 69 C VAL A 6 2.841 -4.376 5.823 1.00 0.00 C ATOM 70 O VAL A 6 3.653 -4.220 6.729 1.00 0.00 O ATOM 71 CB VAL A 6 2.476 -6.845 5.214 1.00 0.00 C ATOM 72 CG1 VAL A 6 3.145 -7.402 6.473 1.00 0.00 C ATOM 73 CG2 VAL A 6 0.958 -6.807 5.428 1.00 0.00 C ATOM 0 H VAL A 6 5.102 -5.754 4.980 1.00 0.00 H new ATOM 0 HA VAL A 6 2.395 -5.133 3.940 1.00 0.00 H new ATOM 0 HB VAL A 6 2.723 -7.518 4.393 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.709 -8.370 6.719 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.214 -7.520 6.295 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.989 -6.713 7.303 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.610 -7.791 5.741 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.717 -6.075 6.199 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.466 -6.527 4.496 1.00 0.00 H new ATOM 83 N GLY A 7 1.766 -3.590 5.692 1.00 0.00 N ATOM 84 CA GLY A 7 1.503 -2.403 6.510 1.00 0.00 C ATOM 85 C GLY A 7 1.621 -1.092 5.728 1.00 0.00 C ATOM 86 O GLY A 7 1.568 -1.063 4.499 1.00 0.00 O ATOM 0 H GLY A 7 1.039 -3.767 4.998 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.501 -2.477 6.934 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.202 -2.384 7.346 1.00 0.00 H new ATOM 90 N LEU A 8 1.763 0.004 6.475 1.00 0.00 N ATOM 91 CA LEU A 8 1.945 1.401 6.054 1.00 0.00 C ATOM 92 C LEU A 8 0.818 2.012 5.196 1.00 0.00 C ATOM 93 O LEU A 8 0.258 3.014 5.628 1.00 0.00 O ATOM 94 CB LEU A 8 3.347 1.602 5.432 1.00 0.00 C ATOM 95 CG LEU A 8 4.068 2.913 5.804 1.00 0.00 C ATOM 96 CD1 LEU A 8 3.249 4.184 5.572 1.00 0.00 C ATOM 97 CD2 LEU A 8 4.557 2.885 7.255 1.00 0.00 C ATOM 0 H LEU A 8 1.753 -0.068 7.492 1.00 0.00 H new ATOM 0 HA LEU A 8 1.874 1.981 6.974 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.979 0.765 5.731 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.251 1.558 4.347 1.00 0.00 H new ATOM 0 HG LEU A 8 4.914 2.960 5.118 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.838 5.054 5.862 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.985 4.259 4.517 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.339 4.145 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.061 3.823 7.487 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.706 2.755 7.923 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.253 2.057 7.389 1.00 0.00 H new ATOM 109 N ASP A 9 0.491 1.451 4.019 1.00 0.00 N ATOM 110 CA ASP A 9 -0.282 2.101 2.936 1.00 0.00 C ATOM 111 C ASP A 9 -1.475 2.936 3.434 1.00 0.00 C ATOM 112 O ASP A 9 -1.595 4.099 3.066 1.00 0.00 O ATOM 113 CB ASP A 9 -0.797 1.082 1.896 1.00 0.00 C ATOM 114 CG ASP A 9 0.191 0.461 0.893 1.00 0.00 C ATOM 115 OD1 ASP A 9 -0.168 -0.645 0.456 1.00 0.00 O ATOM 0 H ASP A 9 0.766 0.498 3.783 1.00 0.00 H new ATOM 0 HA ASP A 9 0.433 2.779 2.471 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.265 0.264 2.444 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.583 1.571 1.321 1.00 0.00 H new ATOM 120 N SER A 10 -2.363 2.348 4.253 1.00 0.00 N ATOM 121 CA SER A 10 -3.539 2.966 4.917 1.00 0.00 C ATOM 122 C SER A 10 -4.606 3.604 4.004 1.00 0.00 C ATOM 123 O SER A 10 -5.724 3.858 4.441 1.00 0.00 O ATOM 124 CB SER A 10 -3.070 4.002 5.947 1.00 0.00 C ATOM 125 OG SER A 10 -2.143 3.430 6.848 1.00 0.00 O ATOM 0 H SER A 10 -2.278 1.359 4.490 1.00 0.00 H new ATOM 0 HA SER A 10 -4.049 2.121 5.379 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.612 4.848 5.435 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.928 4.388 6.497 1.00 0.00 H new ATOM 0 HG SER A 10 -1.256 3.405 6.432 1.00 0.00 H new ATOM 131 N VAL A 11 -4.263 3.843 2.741 1.00 0.00 N ATOM 132 CA VAL A 11 -4.987 4.570 1.694 1.00 0.00 C ATOM 133 C VAL A 11 -4.766 3.839 0.366 1.00 0.00 C ATOM 134 O VAL A 11 -5.717 3.383 -0.258 1.00 0.00 O ATOM 135 CB VAL A 11 -4.490 6.034 1.610 1.00 0.00 C ATOM 136 CG1 VAL A 11 -5.351 6.859 0.647 1.00 0.00 C ATOM 137 CG2 VAL A 11 -4.492 6.743 2.973 1.00 0.00 C ATOM 0 H VAL A 11 -3.373 3.495 2.384 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.052 4.601 1.924 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.464 5.971 1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.977 7.882 0.610 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.305 6.420 -0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.384 6.863 0.995 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.134 7.765 2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.506 6.758 3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.838 6.209 3.662 1.00 0.00 H new ATOM 147 N SER A 12 -3.502 3.638 -0.021 1.00 0.00 N ATOM 148 CA SER A 12 -3.046 2.992 -1.266 1.00 0.00 C ATOM 149 C SER A 12 -3.243 1.463 -1.325 1.00 0.00 C ATOM 150 O SER A 12 -2.791 0.834 -2.275 1.00 0.00 O ATOM 151 CB SER A 12 -1.558 3.312 -1.463 1.00 0.00 C ATOM 152 OG SER A 12 -1.265 4.654 -1.130 1.00 0.00 O ATOM 0 H SER A 12 -2.719 3.939 0.559 1.00 0.00 H new ATOM 0 HA SER A 12 -3.672 3.397 -2.062 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.957 2.644 -0.846 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.279 3.125 -2.500 1.00 0.00 H new ATOM 0 HG SER A 12 -0.650 4.675 -0.367 1.00 0.00 H new ATOM 158 N GLY A 13 -3.885 0.876 -0.305 1.00 0.00 N ATOM 159 CA GLY A 13 -4.351 -0.514 -0.168 1.00 0.00 C ATOM 160 C GLY A 13 -3.652 -1.621 -0.976 1.00 0.00 C ATOM 161 O GLY A 13 -4.319 -2.283 -1.768 1.00 0.00 O ATOM 0 H GLY A 13 -4.115 1.416 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.280 -0.782 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.409 -0.533 -0.431 1.00 0.00 H new ATOM 165 N GLN A 14 -2.357 -1.869 -0.747 1.00 0.00 N ATOM 166 CA GLN A 14 -1.588 -2.933 -1.400 1.00 0.00 C ATOM 167 C GLN A 14 -0.634 -3.632 -0.398 1.00 0.00 C ATOM 168 O GLN A 14 -1.084 -4.489 0.359 1.00 0.00 O ATOM 169 CB GLN A 14 -0.932 -2.345 -2.679 1.00 0.00 C ATOM 170 CG GLN A 14 -1.074 -3.221 -3.936 1.00 0.00 C ATOM 171 CD GLN A 14 -0.169 -4.447 -4.004 1.00 0.00 C ATOM 172 OE1 GLN A 14 1.094 -4.348 -3.657 1.00 0.00 O flip ATOM 173 NE2 GLN A 14 -0.564 -5.514 -4.435 1.00 0.00 N flip ATOM 0 H GLN A 14 -1.803 -1.323 -0.088 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.229 -3.749 -1.735 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.373 -1.369 -2.881 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.128 -2.181 -2.485 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.109 -3.554 -4.007 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.878 -2.601 -4.811 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.539 -5.622 -4.713 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.080 -6.300 -4.518 1.00 0.00 H new ATOM 182 N TYR A 15 0.655 -3.280 -0.375 1.00 0.00 N ATOM 183 CA TYR A 15 1.743 -3.937 0.356 1.00 0.00 C ATOM 184 C TYR A 15 2.940 -2.962 0.577 1.00 0.00 C ATOM 185 O TYR A 15 4.012 -3.133 0.000 1.00 0.00 O ATOM 186 CB TYR A 15 2.136 -5.233 -0.405 1.00 0.00 C ATOM 187 CG TYR A 15 1.249 -6.456 -0.200 1.00 0.00 C ATOM 188 CD1 TYR A 15 1.135 -7.038 1.078 1.00 0.00 C ATOM 189 CD2 TYR A 15 0.595 -7.061 -1.295 1.00 0.00 C ATOM 190 CE1 TYR A 15 0.372 -8.206 1.268 1.00 0.00 C ATOM 191 CE2 TYR A 15 -0.167 -8.230 -1.114 1.00 0.00 C ATOM 192 CZ TYR A 15 -0.279 -8.805 0.168 1.00 0.00 C ATOM 193 OH TYR A 15 -1.001 -9.944 0.341 1.00 0.00 O ATOM 0 H TYR A 15 0.989 -2.473 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 15 1.414 -4.219 1.356 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.158 -5.006 -1.471 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.152 -5.500 -0.115 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.637 -6.584 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.680 -6.623 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.285 -8.642 2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.666 -8.686 -1.956 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.384 -10.222 -0.517 1.00 0.00 H new ATOM 203 N TRP A 16 2.751 -1.921 1.415 1.00 0.00 N ATOM 204 CA TRP A 16 3.775 -1.018 2.010 1.00 0.00 C ATOM 205 C TRP A 16 4.247 0.189 1.161 1.00 0.00 C ATOM 206 O TRP A 16 5.073 0.078 0.263 1.00 0.00 O ATOM 207 CB TRP A 16 4.944 -1.838 2.566 1.00 0.00 C ATOM 208 CG TRP A 16 5.980 -1.127 3.377 1.00 0.00 C ATOM 209 CD1 TRP A 16 7.084 -0.525 2.883 1.00 0.00 C ATOM 210 CD2 TRP A 16 6.100 -1.065 4.825 1.00 0.00 C ATOM 211 NE1 TRP A 16 7.904 -0.147 3.929 1.00 0.00 N ATOM 212 CE2 TRP A 16 7.325 -0.420 5.152 1.00 0.00 C ATOM 213 CE3 TRP A 16 5.309 -1.525 5.895 1.00 0.00 C ATOM 214 CZ2 TRP A 16 7.738 -0.228 6.480 1.00 0.00 C ATOM 215 CZ3 TRP A 16 5.708 -1.340 7.231 1.00 0.00 C ATOM 216 CH2 TRP A 16 6.923 -0.695 7.527 1.00 0.00 C ATOM 0 H TRP A 16 1.812 -1.666 1.720 1.00 0.00 H new ATOM 0 HA TRP A 16 3.248 -0.515 2.821 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.529 -2.636 3.181 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.448 -2.314 1.725 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.293 -0.364 1.836 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.823 0.280 3.812 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.377 -2.030 5.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.671 0.272 6.695 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.079 -1.695 8.034 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.229 -0.559 8.554 1.00 0.00 H new ATOM 227 N ASP A 17 3.779 1.393 1.526 1.00 0.00 N ATOM 228 CA ASP A 17 4.022 2.698 0.856 1.00 0.00 C ATOM 229 C ASP A 17 5.379 3.370 1.149 1.00 0.00 C ATOM 230 O ASP A 17 5.678 4.445 0.627 1.00 0.00 O ATOM 231 CB ASP A 17 2.929 3.695 1.320 1.00 0.00 C ATOM 232 CG ASP A 17 2.013 4.173 0.190 1.00 0.00 C ATOM 233 OD1 ASP A 17 2.504 4.446 -0.920 1.00 0.00 O ATOM 234 OD2 ASP A 17 0.782 4.162 0.416 1.00 0.00 O ATOM 0 H ASP A 17 3.183 1.497 2.347 1.00 0.00 H new ATOM 0 HA ASP A 17 4.009 2.470 -0.210 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.322 3.222 2.092 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.409 4.560 1.777 1.00 0.00 H new ATOM 239 N GLN A 18 6.165 2.854 2.098 1.00 0.00 N ATOM 240 CA GLN A 18 7.213 3.675 2.714 1.00 0.00 C ATOM 241 C GLN A 18 8.384 3.970 1.751 1.00 0.00 C ATOM 242 O GLN A 18 8.769 3.141 0.935 1.00 0.00 O ATOM 243 CB GLN A 18 7.710 3.006 4.003 1.00 0.00 C ATOM 244 CG GLN A 18 8.054 3.989 5.132 1.00 0.00 C ATOM 245 CD GLN A 18 9.384 3.613 5.765 1.00 0.00 C ATOM 246 OE1 GLN A 18 10.422 4.109 5.354 1.00 0.00 O ATOM 247 NE2 GLN A 18 9.417 2.732 6.736 1.00 0.00 N ATOM 0 H GLN A 18 6.101 1.899 2.450 1.00 0.00 H new ATOM 0 HA GLN A 18 6.772 4.641 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.945 2.316 4.359 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.594 2.411 3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.104 5.004 4.738 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.267 3.978 5.886 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.550 2.318 7.079 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.310 2.461 7.148 1.00 0.00 H new ATOM 256 N HIS A 19 9.034 5.128 1.928 1.00 0.00 N ATOM 257 CA HIS A 19 10.168 5.658 1.136 1.00 0.00 C ATOM 258 C HIS A 19 11.495 4.843 1.141 1.00 0.00 C ATOM 259 O HIS A 19 12.563 5.444 1.046 1.00 0.00 O ATOM 260 CB HIS A 19 10.411 7.118 1.579 1.00 0.00 C ATOM 261 CG HIS A 19 11.065 7.274 2.940 1.00 0.00 C ATOM 262 ND1 HIS A 19 11.191 6.298 3.914 1.00 0.00 N ATOM 263 CD2 HIS A 19 11.733 8.383 3.380 1.00 0.00 C ATOM 264 CE1 HIS A 19 11.920 6.800 4.923 1.00 0.00 C ATOM 265 NE2 HIS A 19 12.261 8.073 4.625 1.00 0.00 N ATOM 0 H HIS A 19 8.769 5.767 2.677 1.00 0.00 H new ATOM 0 HA HIS A 19 9.860 5.577 0.094 1.00 0.00 H new ATOM 0 HB2 HIS A 19 11.036 7.609 0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 19 9.456 7.643 1.589 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.797 5.358 3.872 1.00 0.00 H new ATOM 0 HD2 HIS A 19 11.831 9.323 2.857 1.00 0.00 H new ATOM 0 HE1 HIS A 19 12.190 6.272 5.826 1.00 0.00 H new ATOM 274 N ALA A 20 11.470 3.526 1.338 1.00 0.00 N ATOM 275 CA ALA A 20 12.632 2.637 1.428 1.00 0.00 C ATOM 276 C ALA A 20 12.403 1.383 0.552 1.00 0.00 C ATOM 277 O ALA A 20 11.254 0.970 0.412 1.00 0.00 O ATOM 278 CB ALA A 20 12.830 2.279 2.911 1.00 0.00 C ATOM 0 H ALA A 20 10.591 3.020 1.445 1.00 0.00 H new ATOM 0 HA ALA A 20 13.534 3.122 1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 20 13.689 1.616 3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 20 13.003 3.189 3.485 1.00 0.00 H new ATOM 0 HB3 ALA A 20 11.938 1.777 3.286 1.00 0.00 H new ATOM 284 N PRO A 21 13.450 0.764 -0.030 1.00 0.00 N ATOM 285 CA PRO A 21 13.281 -0.363 -0.960 1.00 0.00 C ATOM 286 C PRO A 21 12.779 -1.649 -0.287 1.00 0.00 C ATOM 287 O PRO A 21 12.174 -2.489 -0.944 1.00 0.00 O ATOM 288 CB PRO A 21 14.661 -0.575 -1.591 1.00 0.00 C ATOM 289 CG PRO A 21 15.625 -0.054 -0.525 1.00 0.00 C ATOM 290 CD PRO A 21 14.859 1.110 0.102 1.00 0.00 C ATOM 0 HA PRO A 21 12.512 -0.129 -1.696 1.00 0.00 H new ATOM 0 HB2 PRO A 21 14.842 -1.626 -1.817 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.763 -0.026 -2.527 1.00 0.00 H new ATOM 0 HG2 PRO A 21 15.864 -0.822 0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 21 16.569 0.274 -0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 21 15.134 1.243 1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.083 2.047 -0.408 1.00 0.00 H new ATOM 298 N LEU A 22 13.026 -1.789 1.015 1.00 0.00 N ATOM 299 CA LEU A 22 12.468 -2.787 1.921 1.00 0.00 C ATOM 300 C LEU A 22 12.459 -2.229 3.350 1.00 0.00 C ATOM 301 O LEU A 22 12.941 -1.112 3.579 1.00 0.00 O ATOM 302 CB LEU A 22 13.220 -4.125 1.778 1.00 0.00 C ATOM 303 CG LEU A 22 14.735 -4.062 2.071 1.00 0.00 C ATOM 304 CD1 LEU A 22 15.067 -4.560 3.475 1.00 0.00 C ATOM 305 CD2 LEU A 22 15.505 -4.906 1.054 1.00 0.00 C ATOM 0 H LEU A 22 13.669 -1.161 1.497 1.00 0.00 H new ATOM 0 HA LEU A 22 11.432 -3.003 1.660 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.766 -4.852 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.077 -4.497 0.763 1.00 0.00 H new ATOM 0 HG LEU A 22 15.031 -3.016 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 22 16.143 -4.498 3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.552 -3.943 4.211 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.743 -5.595 3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 22 16.572 -4.854 1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 22 15.173 -5.942 1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 22 15.320 -4.524 0.050 1.00 0.00 H new