USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 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 15 GLNHE22 : A 15 GLN NE2 : A 16 PRO CG :(H bumps) USER MOD NoAdj-H: A 19 ARG H : A 19 ARG N : A 14 VAL CG2 :(H bumps) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.674) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 10.554 -0.556 -1.557 1.00 0.00 N ATOM 2 CA PRO A 1 9.746 0.672 -1.499 1.00 0.00 C ATOM 3 C PRO A 1 10.174 1.625 -0.322 1.00 0.00 C ATOM 4 O PRO A 1 11.259 1.432 0.245 1.00 0.00 O ATOM 5 CB PRO A 1 8.281 0.325 -1.280 1.00 0.00 C ATOM 6 CG PRO A 1 8.410 -1.018 -0.542 1.00 0.00 C ATOM 7 CD PRO A 1 9.545 -1.731 -1.285 1.00 0.00 C ATOM 0 H2 PRO A 1 11.298 -0.541 -0.859 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.002 -0.659 -2.468 1.00 0.00 H new ATOM 0 HA PRO A 1 9.904 1.182 -2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 1 7.763 1.076 -0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 1 7.734 0.230 -2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 1 8.649 -0.875 0.512 1.00 0.00 H new ATOM 0 HG3 PRO A 1 7.483 -1.589 -0.584 1.00 0.00 H new ATOM 0 HD2 PRO A 1 9.993 -2.521 -0.682 1.00 0.00 H new ATOM 0 HD3 PRO A 1 9.199 -2.193 -2.210 1.00 0.00 H new ATOM 16 N GLN A 2 9.177 2.301 0.276 1.00 0.00 N ATOM 17 CA GLN A 2 9.113 2.635 1.729 1.00 0.00 C ATOM 18 C GLN A 2 8.261 1.534 2.441 1.00 0.00 C ATOM 19 O GLN A 2 7.073 1.732 2.735 1.00 0.00 O ATOM 20 CB GLN A 2 8.586 4.088 1.953 1.00 0.00 C ATOM 21 CG GLN A 2 9.552 5.258 1.655 1.00 0.00 C ATOM 22 CD GLN A 2 8.887 6.619 1.891 1.00 0.00 C ATOM 23 OE1 GLN A 2 8.139 7.107 1.046 1.00 0.00 O ATOM 24 NE2 GLN A 2 9.136 7.258 3.025 1.00 0.00 N ATOM 0 H GLN A 2 8.368 2.643 -0.242 1.00 0.00 H new ATOM 0 HA GLN A 2 10.108 2.632 2.174 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.698 4.221 1.336 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.268 4.173 2.992 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.435 5.170 2.288 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.893 5.194 0.622 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.758 6.843 3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 2 8.705 8.165 3.204 1.00 0.00 H new ATOM 33 N ASN A 3 8.872 0.348 2.720 1.00 0.00 N ATOM 34 CA ASN A 3 8.288 -0.778 3.531 1.00 0.00 C ATOM 35 C ASN A 3 7.236 -1.582 2.711 1.00 0.00 C ATOM 36 O ASN A 3 6.121 -1.092 2.504 1.00 0.00 O ATOM 37 CB ASN A 3 7.781 -0.433 4.970 1.00 0.00 C ATOM 38 CG ASN A 3 7.676 -1.612 5.956 1.00 0.00 C ATOM 39 OD1 ASN A 3 6.632 -2.254 6.062 1.00 0.00 O ATOM 40 ND2 ASN A 3 8.738 -1.919 6.687 1.00 0.00 N ATOM 0 H ASN A 3 9.810 0.136 2.381 1.00 0.00 H new ATOM 0 HA ASN A 3 9.149 -1.414 3.735 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.450 0.313 5.399 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.798 0.031 4.885 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.696 -2.696 7.347 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.598 -1.379 6.590 1.00 0.00 H new ATOM 47 N ALA A 4 7.612 -2.804 2.249 1.00 0.00 N ATOM 48 CA ALA A 4 6.733 -3.797 1.553 1.00 0.00 C ATOM 49 C ALA A 4 6.235 -3.332 0.149 1.00 0.00 C ATOM 50 O ALA A 4 5.087 -2.898 -0.010 1.00 0.00 O ATOM 51 CB ALA A 4 5.648 -4.469 2.432 1.00 0.00 C ATOM 0 H ALA A 4 8.569 -3.142 2.352 1.00 0.00 H new ATOM 0 HA ALA A 4 7.411 -4.624 1.345 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.071 -5.168 1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.125 -5.007 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.984 -3.706 2.837 1.00 0.00 H new ATOM 57 N LYS A 5 7.131 -3.420 -0.872 1.00 0.00 N ATOM 58 CA LYS A 5 6.836 -3.184 -2.321 1.00 0.00 C ATOM 59 C LYS A 5 6.907 -1.662 -2.631 1.00 0.00 C ATOM 60 O LYS A 5 7.974 -1.258 -3.104 1.00 0.00 O ATOM 61 CB LYS A 5 5.724 -4.085 -2.975 1.00 0.00 C ATOM 62 CG LYS A 5 5.686 -4.254 -4.516 1.00 0.00 C ATOM 63 CD LYS A 5 4.898 -3.181 -5.297 1.00 0.00 C ATOM 64 CE LYS A 5 4.959 -3.355 -6.822 1.00 0.00 C ATOM 65 NZ LYS A 5 4.156 -2.323 -7.495 1.00 0.00 N ATOM 0 H LYS A 5 8.108 -3.664 -0.709 1.00 0.00 H new ATOM 0 HA LYS A 5 7.634 -3.612 -2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.812 -5.080 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.758 -3.687 -2.666 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.711 -4.264 -4.886 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.256 -5.229 -4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.856 -3.206 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.287 -2.197 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.994 -3.295 -7.159 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.592 -4.344 -7.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.785 -2.701 -8.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.363 -2.045 -6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.751 -1.492 -7.690 1.00 0.00 H new ATOM 79 N LEU A 6 5.851 -0.838 -2.389 1.00 0.00 N ATOM 80 CA LEU A 6 5.935 0.651 -2.531 1.00 0.00 C ATOM 81 C LEU A 6 5.780 1.252 -1.098 1.00 0.00 C ATOM 82 O LEU A 6 6.729 1.046 -0.341 1.00 0.00 O ATOM 83 CB LEU A 6 4.993 1.159 -3.679 1.00 0.00 C ATOM 84 CG LEU A 6 5.364 0.863 -5.182 1.00 0.00 C ATOM 85 CD1 LEU A 6 4.106 0.766 -6.076 1.00 0.00 C ATOM 86 CD2 LEU A 6 6.387 1.851 -5.785 1.00 0.00 C ATOM 0 H LEU A 6 4.933 -1.173 -2.096 1.00 0.00 H new ATOM 0 HA LEU A 6 6.898 1.015 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.004 0.738 -3.499 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.904 2.240 -3.572 1.00 0.00 H new ATOM 0 HG LEU A 6 5.856 -0.110 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.405 0.561 -7.104 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.466 -0.040 -5.717 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.559 1.708 -6.038 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.589 1.579 -6.821 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.982 2.862 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.313 1.810 -5.212 1.00 0.00 H new ATOM 98 N LYS A 7 4.672 1.914 -0.658 1.00 0.00 N ATOM 99 CA LYS A 7 4.678 2.785 0.551 1.00 0.00 C ATOM 100 C LYS A 7 3.690 2.158 1.580 1.00 0.00 C ATOM 101 O LYS A 7 2.519 2.545 1.652 1.00 0.00 O ATOM 102 CB LYS A 7 4.372 4.240 0.073 1.00 0.00 C ATOM 103 CG LYS A 7 4.555 5.363 1.126 1.00 0.00 C ATOM 104 CD LYS A 7 4.200 6.776 0.613 1.00 0.00 C ATOM 105 CE LYS A 7 4.388 7.877 1.668 1.00 0.00 C ATOM 106 NZ LYS A 7 4.031 9.190 1.108 1.00 0.00 N ATOM 0 H LYS A 7 3.766 1.860 -1.123 1.00 0.00 H new ATOM 0 HA LYS A 7 5.632 2.848 1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.015 4.462 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.343 4.273 -0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.935 5.137 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.591 5.362 1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.820 7.005 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.164 6.781 0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.768 7.665 2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.423 7.889 2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.163 9.924 1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.641 9.396 0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.037 9.179 0.804 1.00 0.00 H new ATOM 120 N ILE A 8 4.199 1.197 2.394 1.00 0.00 N ATOM 121 CA ILE A 8 3.504 0.620 3.606 1.00 0.00 C ATOM 122 C ILE A 8 2.408 -0.384 3.089 1.00 0.00 C ATOM 123 O ILE A 8 1.253 0.020 2.930 1.00 0.00 O ATOM 124 CB ILE A 8 2.961 1.531 4.781 1.00 0.00 C ATOM 125 CG1 ILE A 8 2.631 0.764 6.101 1.00 0.00 C ATOM 126 CG2 ILE A 8 1.702 2.358 4.373 1.00 0.00 C ATOM 127 CD1 ILE A 8 1.505 1.367 6.967 1.00 0.00 C ATOM 0 H ILE A 8 5.119 0.785 2.236 1.00 0.00 H new ATOM 0 HA ILE A 8 4.328 0.166 4.157 1.00 0.00 H new ATOM 0 HB ILE A 8 3.800 2.198 4.978 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.358 -0.260 5.845 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.538 0.711 6.704 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.375 2.963 5.218 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.950 3.009 3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.900 1.680 4.080 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.362 0.754 7.857 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.777 2.380 7.264 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.579 1.394 6.392 1.00 0.00 H new ATOM 139 N LYS A 9 2.784 -1.647 2.762 1.00 0.00 N ATOM 140 CA LYS A 9 1.873 -2.721 2.251 1.00 0.00 C ATOM 141 C LYS A 9 1.429 -2.438 0.790 1.00 0.00 C ATOM 142 O LYS A 9 0.436 -1.734 0.570 1.00 0.00 O ATOM 143 CB LYS A 9 0.673 -3.235 3.153 1.00 0.00 C ATOM 144 CG LYS A 9 1.053 -4.036 4.440 1.00 0.00 C ATOM 145 CD LYS A 9 1.273 -5.557 4.231 1.00 0.00 C ATOM 146 CE LYS A 9 1.693 -6.310 5.501 1.00 0.00 C ATOM 147 NZ LYS A 9 1.867 -7.741 5.209 1.00 0.00 N ATOM 0 H LYS A 9 3.751 -1.961 2.846 1.00 0.00 H new ATOM 0 HA LYS A 9 2.529 -3.590 2.298 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.079 -2.372 3.453 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.031 -3.865 2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.963 -3.608 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.265 -3.898 5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.352 -5.997 3.848 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.037 -5.701 3.467 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.624 -5.895 5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.939 -6.179 6.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.151 -8.240 6.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.970 -8.136 4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.603 -7.860 4.484 1.00 0.00 H new ATOM 161 N ARG A 10 2.173 -2.987 -0.211 1.00 0.00 N ATOM 162 CA ARG A 10 1.768 -3.059 -1.655 1.00 0.00 C ATOM 163 C ARG A 10 1.865 -1.619 -2.340 1.00 0.00 C ATOM 164 O ARG A 10 2.831 -0.930 -1.985 1.00 0.00 O ATOM 165 CB ARG A 10 0.482 -3.976 -1.870 1.00 0.00 C ATOM 166 CG ARG A 10 0.560 -5.039 -3.009 1.00 0.00 C ATOM 167 CD ARG A 10 1.201 -6.413 -2.683 1.00 0.00 C ATOM 168 NE ARG A 10 2.629 -6.376 -2.234 1.00 0.00 N ATOM 169 CZ ARG A 10 3.052 -6.277 -0.942 1.00 0.00 C ATOM 170 NH1 ARG A 10 2.266 -6.206 0.143 1.00 0.00 N ATOM 171 NH2 ARG A 10 4.353 -6.243 -0.729 1.00 0.00 N ATOM 0 H ARG A 10 3.089 -3.401 -0.039 1.00 0.00 H new ATOM 0 HA ARG A 10 2.484 -3.622 -2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.274 -4.495 -0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.370 -3.326 -2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.454 -5.220 -3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.116 -4.600 -3.837 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.608 -6.894 -1.905 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.135 -7.043 -3.570 1.00 0.00 H new ATOM 0 HE ARG A 10 3.347 -6.429 -2.957 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.251 -6.224 0.040 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.683 -6.134 1.071 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.000 -6.290 -1.516 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.712 -6.169 0.223 1.00 0.00 H new ATOM 185 N PRO A 11 0.918 -1.031 -3.150 1.00 0.00 N ATOM 186 CA PRO A 11 0.561 0.426 -3.116 1.00 0.00 C ATOM 187 C PRO A 11 0.468 1.174 -1.719 1.00 0.00 C ATOM 188 O PRO A 11 1.096 0.734 -0.752 1.00 0.00 O ATOM 189 CB PRO A 11 -0.757 0.295 -3.932 1.00 0.00 C ATOM 190 CG PRO A 11 -0.438 -0.627 -5.098 1.00 0.00 C ATOM 191 CD PRO A 11 0.483 -1.645 -4.444 1.00 0.00 C ATOM 0 HA PRO A 11 1.329 1.098 -3.499 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.557 -0.116 -3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.095 1.269 -4.286 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.334 -1.091 -5.510 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.052 -0.098 -5.916 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.035 -2.589 -4.274 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.340 -1.863 -5.081 1.00 0.00 H new ATOM 199 N VAL A 12 -0.231 2.335 -1.666 1.00 0.00 N ATOM 200 CA VAL A 12 -0.158 3.395 -0.613 1.00 0.00 C ATOM 201 C VAL A 12 -0.976 2.914 0.629 1.00 0.00 C ATOM 202 O VAL A 12 -2.199 2.836 0.520 1.00 0.00 O ATOM 203 CB VAL A 12 -0.645 4.809 -1.161 1.00 0.00 C ATOM 204 CG1 VAL A 12 -0.511 5.983 -0.136 1.00 0.00 C ATOM 205 CG2 VAL A 12 0.013 5.307 -2.492 1.00 0.00 C ATOM 0 H VAL A 12 -0.901 2.577 -2.396 1.00 0.00 H new ATOM 0 HA VAL A 12 0.879 3.547 -0.314 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.692 4.576 -1.354 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.865 6.907 -0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.108 5.763 0.749 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.534 6.098 0.151 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -0.400 6.279 -2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.090 5.397 -2.354 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.192 4.592 -3.289 1.00 0.00 H new ATOM 215 N LYS A 13 -0.366 2.624 1.818 1.00 0.00 N ATOM 216 CA LYS A 13 -1.086 2.571 3.147 1.00 0.00 C ATOM 217 C LYS A 13 -2.029 1.333 3.175 1.00 0.00 C ATOM 218 O LYS A 13 -3.203 1.476 2.834 1.00 0.00 O ATOM 219 CB LYS A 13 -1.823 3.924 3.540 1.00 0.00 C ATOM 220 CG LYS A 13 -2.040 4.215 5.046 1.00 0.00 C ATOM 221 CD LYS A 13 -2.689 5.600 5.323 1.00 0.00 C ATOM 222 CE LYS A 13 -3.028 5.938 6.788 1.00 0.00 C ATOM 223 NZ LYS A 13 -4.230 5.249 7.304 1.00 0.00 N ATOM 0 H LYS A 13 0.631 2.421 1.891 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.333 2.456 3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.253 4.751 3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.799 3.928 3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.672 3.435 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.080 4.163 5.560 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.016 6.370 4.946 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.608 5.665 4.740 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.176 5.678 7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.173 7.015 6.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.392 5.527 8.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.056 5.515 6.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.089 4.220 7.252 1.00 0.00 H new ATOM 237 N VAL A 14 -1.548 0.092 3.449 1.00 0.00 N ATOM 238 CA VAL A 14 -2.466 -1.109 3.607 1.00 0.00 C ATOM 239 C VAL A 14 -3.032 -1.577 2.233 1.00 0.00 C ATOM 240 O VAL A 14 -4.155 -1.220 1.880 1.00 0.00 O ATOM 241 CB VAL A 14 -4.030 -1.282 3.745 1.00 0.00 C ATOM 242 CG1 VAL A 14 -4.520 -2.283 4.829 1.00 0.00 C ATOM 243 CG2 VAL A 14 -4.784 0.037 4.038 1.00 0.00 C ATOM 0 H VAL A 14 -0.557 -0.119 3.566 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.802 -1.446 4.403 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.262 -1.676 2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.610 -2.315 4.828 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.127 -3.276 4.611 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.167 -1.960 5.808 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.852 -0.165 4.119 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.423 0.462 4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.609 0.744 3.227 1.00 0.00 H new ATOM 253 N GLN A 15 -2.236 -2.357 1.523 1.00 0.00 N ATOM 254 CA GLN A 15 -2.646 -3.060 0.267 1.00 0.00 C ATOM 255 C GLN A 15 -2.592 -2.137 -1.027 1.00 0.00 C ATOM 256 O GLN A 15 -1.619 -1.388 -1.156 1.00 0.00 O ATOM 257 CB GLN A 15 -4.134 -3.353 -0.025 1.00 0.00 C ATOM 258 CG GLN A 15 -4.430 -4.255 -1.269 1.00 0.00 C ATOM 259 CD GLN A 15 -4.335 -3.646 -2.673 1.00 0.00 C ATOM 260 OE1 GLN A 15 -3.500 -2.797 -2.937 1.00 0.00 O ATOM 261 NE2 GLN A 15 -5.176 -4.018 -3.605 1.00 0.00 N ATOM 0 H GLN A 15 -1.267 -2.538 1.786 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.993 -3.917 0.430 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.568 -3.829 0.854 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.650 -2.403 -0.161 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.744 -5.101 -1.231 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.437 -4.655 -1.152 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.881 -4.727 -3.402 1.00 0.00 H new ATOM 270 N PRO A 16 -3.682 -2.064 -1.876 1.00 0.00 N ATOM 271 CA PRO A 16 -4.180 -0.757 -2.453 1.00 0.00 C ATOM 272 C PRO A 16 -4.740 0.282 -1.415 1.00 0.00 C ATOM 273 O PRO A 16 -4.638 0.037 -0.214 1.00 0.00 O ATOM 274 CB PRO A 16 -5.263 -1.302 -3.423 1.00 0.00 C ATOM 275 CG PRO A 16 -4.626 -2.502 -4.092 1.00 0.00 C ATOM 276 CD PRO A 16 -3.747 -3.065 -2.984 1.00 0.00 C ATOM 0 HA PRO A 16 -3.392 -0.155 -2.906 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.168 -1.585 -2.885 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.551 -0.548 -4.156 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.371 -3.224 -4.426 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.043 -2.217 -4.968 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.155 -4.008 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.747 -3.275 -3.364 1.00 0.00 H new ATOM 284 N ILE A 17 -5.218 1.489 -1.834 1.00 0.00 N ATOM 285 CA ILE A 17 -5.051 2.778 -1.070 1.00 0.00 C ATOM 286 C ILE A 17 -5.933 2.698 0.239 1.00 0.00 C ATOM 287 O ILE A 17 -7.152 2.835 0.120 1.00 0.00 O ATOM 288 CB ILE A 17 -5.325 4.039 -2.019 1.00 0.00 C ATOM 289 CG1 ILE A 17 -4.400 4.150 -3.316 1.00 0.00 C ATOM 290 CG2 ILE A 17 -5.289 5.411 -1.250 1.00 0.00 C ATOM 291 CD1 ILE A 17 -4.963 4.820 -4.593 1.00 0.00 C ATOM 0 H ILE A 17 -5.730 1.604 -2.709 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.023 2.923 -0.738 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.337 3.837 -2.371 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.500 4.694 -3.031 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.091 3.140 -3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.482 6.225 -1.949 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.052 5.412 -0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.308 5.548 -0.796 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.203 4.810 -5.374 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.842 4.272 -4.934 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.241 5.850 -4.371 1.00 0.00 H new ATOM 303 N ALA A 18 -5.324 2.553 1.447 1.00 0.00 N ATOM 304 CA ALA A 18 -6.053 2.707 2.747 1.00 0.00 C ATOM 305 C ALA A 18 -6.971 1.516 3.132 1.00 0.00 C ATOM 306 O ALA A 18 -8.193 1.643 3.020 1.00 0.00 O ATOM 307 CB ALA A 18 -7.337 3.551 2.824 1.00 0.00 C ATOM 0 H ALA A 18 -4.334 2.331 1.553 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.158 3.013 3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.717 3.542 3.845 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.117 4.576 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.088 3.133 2.154 1.00 0.00 H new ATOM 313 N ARG A 19 -6.380 0.392 3.606 1.00 0.00 N ATOM 314 CA ARG A 19 -7.076 -0.813 4.204 1.00 0.00 C ATOM 315 C ARG A 19 -7.585 -1.825 3.104 1.00 0.00 C ATOM 316 O ARG A 19 -8.781 -2.134 3.031 1.00 0.00 O ATOM 317 CB ARG A 19 -8.098 -0.477 5.360 1.00 0.00 C ATOM 318 CG ARG A 19 -8.583 -1.612 6.305 1.00 0.00 C ATOM 319 CD ARG A 19 -7.726 -1.943 7.540 1.00 0.00 C ATOM 320 NE ARG A 19 -6.518 -2.756 7.220 1.00 0.00 N ATOM 321 CZ ARG A 19 -5.579 -3.181 8.104 1.00 0.00 C ATOM 322 NH1 ARG A 19 -5.568 -2.941 9.423 1.00 0.00 N ATOM 323 NH2 ARG A 19 -4.582 -3.897 7.618 1.00 0.00 N ATOM 0 HA ARG A 19 -6.308 -1.366 4.745 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.646 0.295 5.982 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.981 -0.037 4.898 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.583 -1.352 6.653 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.679 -2.522 5.712 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.414 -1.014 8.016 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.337 -2.483 8.263 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.384 -3.018 6.243 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.315 -2.392 9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.812 -3.308 10.002 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.543 -4.107 6.621 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.850 -4.241 8.240 1.00 0.00 H new ATOM 337 N ARG A 20 -6.667 -2.329 2.230 1.00 0.00 N ATOM 338 CA ARG A 20 -6.923 -3.282 1.099 1.00 0.00 C ATOM 339 C ARG A 20 -7.656 -2.508 -0.069 1.00 0.00 C ATOM 340 O ARG A 20 -6.960 -1.719 -0.709 1.00 0.00 O ATOM 341 CB ARG A 20 -7.408 -4.733 1.485 1.00 0.00 C ATOM 342 CG ARG A 20 -6.447 -5.631 2.310 1.00 0.00 C ATOM 343 CD ARG A 20 -6.971 -7.037 2.669 1.00 0.00 C ATOM 344 NE ARG A 20 -6.878 -8.014 1.547 1.00 0.00 N ATOM 345 CZ ARG A 20 -7.523 -9.207 1.462 1.00 0.00 C ATOM 346 NH1 ARG A 20 -8.360 -9.719 2.376 1.00 0.00 N ATOM 347 NH2 ARG A 20 -7.304 -9.929 0.380 1.00 0.00 N ATOM 0 H ARG A 20 -5.682 -2.073 2.294 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.968 -3.608 0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.337 -4.635 2.046 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.647 -5.261 0.562 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.518 -5.744 1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.201 -5.110 3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.407 -7.419 3.520 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.011 -6.958 2.985 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.271 -7.762 0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.561 -9.200 3.231 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.795 -10.628 2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.674 -9.584 -0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.764 -10.832 0.268 1.00 0.00 H new ATOM 361 N VAL A 21 -8.980 -2.682 -0.333 1.00 0.00 N ATOM 362 CA VAL A 21 -9.685 -2.235 -1.590 1.00 0.00 C ATOM 363 C VAL A 21 -10.278 -0.807 -1.313 1.00 0.00 C ATOM 364 O VAL A 21 -11.475 -0.704 -1.020 1.00 0.00 O ATOM 365 CB VAL A 21 -10.680 -3.337 -2.174 1.00 0.00 C ATOM 366 CG1 VAL A 21 -11.448 -2.908 -3.464 1.00 0.00 C ATOM 367 CG2 VAL A 21 -10.037 -4.730 -2.470 1.00 0.00 C ATOM 0 H VAL A 21 -9.607 -3.143 0.326 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.992 -2.134 -2.425 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.377 -3.432 -1.341 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.099 -3.720 -3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -12.049 -2.023 -3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.733 -2.681 -4.255 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.797 -5.405 -2.863 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.240 -4.614 -3.204 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.625 -5.144 -1.550 1.00 0.00 H new ATOM 377 N TYR A 22 -9.459 0.281 -1.404 1.00 0.00 N ATOM 378 CA TYR A 22 -9.901 1.715 -1.344 1.00 0.00 C ATOM 379 C TYR A 22 -10.282 2.157 -2.774 1.00 0.00 C ATOM 380 O TYR A 22 -11.085 3.063 -3.005 1.00 0.00 O ATOM 381 CB TYR A 22 -8.974 2.929 -1.044 1.00 0.00 C ATOM 382 CG TYR A 22 -9.546 4.321 -1.335 1.00 0.00 C ATOM 383 CD1 TYR A 22 -9.418 4.894 -2.603 1.00 0.00 C ATOM 384 CD2 TYR A 22 -10.194 5.031 -0.319 1.00 0.00 C ATOM 385 CE1 TYR A 22 -9.939 6.162 -2.852 1.00 0.00 C ATOM 386 CE2 TYR A 22 -10.713 6.298 -0.570 1.00 0.00 C ATOM 387 CZ TYR A 22 -10.584 6.862 -1.837 1.00 0.00 C ATOM 388 OH TYR A 22 -11.096 8.104 -2.087 1.00 0.00 O ATOM 0 H TYR A 22 -8.450 0.188 -1.524 1.00 0.00 H new ATOM 0 HA TYR A 22 -10.594 1.595 -0.511 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.692 2.890 0.008 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.059 2.809 -1.624 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.915 4.353 -3.391 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.292 4.595 0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.842 6.602 -3.834 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -11.215 6.843 0.216 1.00 0.00 H new ATOM 0 HH TYR A 22 -11.515 8.455 -1.273 1.00 0.00 H new TER 398 TYR A 22