USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 17 GLN : amide:sc= -4.73! C(o=-2.8!,f=-13!) USER MOD Set 1.2: A 20 LYS NZ :NH3+ -123:sc= 1.94 (180deg=-1.66) USER MOD Set 2.1: A 11 SER OG : rot 180:sc= -0.207 USER MOD Set 2.2: A 12 SER OG : rot 100:sc= 1.13 USER MOD Single : A 1 HIS : no HE2:sc= -3.34! C(o=-3.3!,f=-7.9!) USER MOD Single : A 1 HIS N :NH3+ -105:sc= 0.272 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= -0.139 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -103:sc= -0.433 (180deg=-2.49!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -15.463 -5.251 15.337 1.00 0.00 N ATOM 2 CA HIS A 1 -16.369 -5.501 14.159 1.00 0.00 C ATOM 3 C HIS A 1 -16.936 -4.137 13.736 1.00 0.00 C ATOM 4 O HIS A 1 -16.761 -3.210 14.495 1.00 0.00 O ATOM 5 CB HIS A 1 -17.521 -6.466 14.587 1.00 0.00 C ATOM 6 CG HIS A 1 -18.410 -6.738 13.383 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.359 -5.977 12.943 1.00 0.00 N ATOM 8 CD2 HIS A 1 -18.402 -7.810 12.518 1.00 0.00 C ATOM 9 CE1 HIS A 1 -19.893 -6.525 11.895 1.00 0.00 C ATOM 10 NE2 HIS A 1 -19.328 -7.664 11.599 1.00 0.00 N ATOM 0 H1 HIS A 1 -14.471 -5.320 15.033 1.00 0.00 H new ATOM 0 H2 HIS A 1 -15.643 -4.300 15.718 1.00 0.00 H new ATOM 0 H3 HIS A 1 -15.649 -5.960 16.075 1.00 0.00 H new ATOM 0 HA HIS A 1 -15.833 -5.964 13.331 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -17.108 -7.400 14.969 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -18.104 -6.022 15.394 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -19.642 -5.088 13.354 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -17.729 -8.652 12.586 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -20.708 -6.091 11.335 1.00 0.00 H new ATOM 20 N ALA A 2 -17.554 -4.065 12.596 1.00 0.00 N ATOM 21 CA ALA A 2 -18.148 -2.788 12.096 1.00 0.00 C ATOM 22 C ALA A 2 -19.517 -3.150 11.456 1.00 0.00 C ATOM 23 O ALA A 2 -20.525 -3.180 12.132 1.00 0.00 O ATOM 24 CB ALA A 2 -17.095 -2.195 11.101 1.00 0.00 C ATOM 0 H ALA A 2 -17.678 -4.859 11.968 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.350 -2.033 12.856 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.467 -1.254 10.695 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.157 -2.017 11.627 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.926 -2.900 10.287 1.00 0.00 H new ATOM 30 N GLU A 3 -19.461 -3.438 10.195 1.00 0.00 N ATOM 31 CA GLU A 3 -20.634 -3.822 9.340 1.00 0.00 C ATOM 32 C GLU A 3 -20.570 -5.303 8.855 1.00 0.00 C ATOM 33 O GLU A 3 -21.566 -5.902 8.503 1.00 0.00 O ATOM 34 CB GLU A 3 -20.632 -2.840 8.152 1.00 0.00 C ATOM 35 CG GLU A 3 -19.430 -3.161 7.157 1.00 0.00 C ATOM 36 CD GLU A 3 -18.058 -3.022 7.791 1.00 0.00 C ATOM 37 OE1 GLU A 3 -17.590 -1.913 7.845 1.00 0.00 O ATOM 38 OE2 GLU A 3 -17.545 -4.044 8.209 1.00 0.00 O ATOM 0 H GLU A 3 -18.584 -3.424 9.675 1.00 0.00 H new ATOM 0 HA GLU A 3 -21.558 -3.758 9.915 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -21.580 -2.906 7.618 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -20.543 -1.818 8.519 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.544 -4.177 6.779 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.493 -2.493 6.298 1.00 0.00 H new ATOM 45 N GLY A 4 -19.382 -5.851 8.861 1.00 0.00 N ATOM 46 CA GLY A 4 -19.126 -7.274 8.416 1.00 0.00 C ATOM 47 C GLY A 4 -18.007 -7.357 7.370 1.00 0.00 C ATOM 48 O GLY A 4 -17.301 -8.340 7.289 1.00 0.00 O ATOM 0 H GLY A 4 -18.542 -5.359 9.166 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.860 -7.882 9.281 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.042 -7.694 8.001 1.00 0.00 H new ATOM 52 N THR A 5 -17.862 -6.333 6.578 1.00 0.00 N ATOM 53 CA THR A 5 -16.788 -6.304 5.501 1.00 0.00 C ATOM 54 C THR A 5 -16.145 -4.925 5.218 1.00 0.00 C ATOM 55 O THR A 5 -16.044 -4.493 4.084 1.00 0.00 O ATOM 56 CB THR A 5 -17.391 -6.862 4.181 1.00 0.00 C ATOM 57 OG1 THR A 5 -17.869 -8.157 4.501 1.00 0.00 O ATOM 58 CG2 THR A 5 -16.326 -7.310 3.201 1.00 0.00 C ATOM 0 H THR A 5 -18.442 -5.495 6.618 1.00 0.00 H new ATOM 0 HA THR A 5 -15.976 -6.918 5.889 1.00 0.00 H new ATOM 0 HB THR A 5 -18.067 -6.098 3.797 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.266 -8.565 3.704 1.00 0.00 H new ATOM 0 HG21 THR A 5 -16.801 -7.691 2.297 1.00 0.00 H new ATOM 0 HG22 THR A 5 -15.687 -6.465 2.947 1.00 0.00 H new ATOM 0 HG23 THR A 5 -15.723 -8.097 3.654 1.00 0.00 H new ATOM 66 N PHE A 6 -15.729 -4.242 6.245 1.00 0.00 N ATOM 67 CA PHE A 6 -15.079 -2.895 6.066 1.00 0.00 C ATOM 68 C PHE A 6 -13.973 -2.833 4.957 1.00 0.00 C ATOM 69 O PHE A 6 -13.281 -3.788 4.664 1.00 0.00 O ATOM 70 CB PHE A 6 -14.478 -2.463 7.445 1.00 0.00 C ATOM 71 CG PHE A 6 -13.243 -3.270 7.902 1.00 0.00 C ATOM 72 CD1 PHE A 6 -12.966 -4.558 7.479 1.00 0.00 C ATOM 73 CD2 PHE A 6 -12.364 -2.675 8.781 1.00 0.00 C ATOM 74 CE1 PHE A 6 -11.843 -5.227 7.924 1.00 0.00 C ATOM 75 CE2 PHE A 6 -11.243 -3.335 9.226 1.00 0.00 C ATOM 76 CZ PHE A 6 -10.976 -4.615 8.800 1.00 0.00 C ATOM 0 H PHE A 6 -15.808 -4.553 7.213 1.00 0.00 H new ATOM 0 HA PHE A 6 -15.855 -2.212 5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.205 -1.409 7.391 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -15.253 -2.552 8.206 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.638 -5.048 6.790 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.560 -1.671 9.127 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.645 -6.233 7.584 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.569 -2.846 9.913 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.096 -5.134 9.149 1.00 0.00 H new ATOM 86 N THR A 7 -13.827 -1.684 4.358 1.00 0.00 N ATOM 87 CA THR A 7 -12.787 -1.482 3.263 1.00 0.00 C ATOM 88 C THR A 7 -11.954 -0.191 3.406 1.00 0.00 C ATOM 89 O THR A 7 -10.741 -0.235 3.486 1.00 0.00 O ATOM 90 CB THR A 7 -13.525 -1.524 1.893 1.00 0.00 C ATOM 91 OG1 THR A 7 -12.547 -1.100 0.964 1.00 0.00 O ATOM 92 CG2 THR A 7 -14.557 -0.439 1.658 1.00 0.00 C ATOM 0 H THR A 7 -14.382 -0.855 4.571 1.00 0.00 H new ATOM 0 HA THR A 7 -12.055 -2.286 3.345 1.00 0.00 H new ATOM 0 HB THR A 7 -13.984 -2.511 1.829 1.00 0.00 H new ATOM 0 HG1 THR A 7 -12.931 -1.098 0.062 1.00 0.00 H new ATOM 0 HG21 THR A 7 -15.004 -0.570 0.673 1.00 0.00 H new ATOM 0 HG22 THR A 7 -15.333 -0.504 2.421 1.00 0.00 H new ATOM 0 HG23 THR A 7 -14.077 0.538 1.712 1.00 0.00 H new ATOM 100 N SER A 8 -12.620 0.935 3.439 1.00 0.00 N ATOM 101 CA SER A 8 -11.943 2.289 3.587 1.00 0.00 C ATOM 102 C SER A 8 -10.874 2.262 4.688 1.00 0.00 C ATOM 103 O SER A 8 -9.831 2.878 4.606 1.00 0.00 O ATOM 104 CB SER A 8 -12.989 3.342 3.941 1.00 0.00 C ATOM 105 OG SER A 8 -13.621 2.768 5.088 1.00 0.00 O ATOM 0 H SER A 8 -13.636 0.988 3.368 1.00 0.00 H new ATOM 0 HA SER A 8 -11.461 2.531 2.640 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.535 4.307 4.167 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.695 3.505 3.126 1.00 0.00 H new ATOM 0 HG SER A 8 -14.324 3.370 5.410 1.00 0.00 H new ATOM 111 N ASP A 9 -11.204 1.539 5.717 1.00 0.00 N ATOM 112 CA ASP A 9 -10.290 1.381 6.880 1.00 0.00 C ATOM 113 C ASP A 9 -9.157 0.438 6.383 1.00 0.00 C ATOM 114 O ASP A 9 -8.028 0.859 6.224 1.00 0.00 O ATOM 115 CB ASP A 9 -11.181 0.799 8.009 1.00 0.00 C ATOM 116 CG ASP A 9 -10.393 0.460 9.266 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.188 0.636 9.276 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.097 0.029 10.152 1.00 0.00 O ATOM 0 H ASP A 9 -12.089 1.039 5.804 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.815 2.283 7.265 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.961 1.519 8.258 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.680 -0.099 7.645 1.00 0.00 H new ATOM 123 N VAL A 10 -9.500 -0.805 6.152 1.00 0.00 N ATOM 124 CA VAL A 10 -8.533 -1.855 5.652 1.00 0.00 C ATOM 125 C VAL A 10 -7.376 -1.255 4.823 1.00 0.00 C ATOM 126 O VAL A 10 -6.212 -1.453 5.121 1.00 0.00 O ATOM 127 CB VAL A 10 -9.325 -2.888 4.793 1.00 0.00 C ATOM 128 CG1 VAL A 10 -8.375 -3.959 4.218 1.00 0.00 C ATOM 129 CG2 VAL A 10 -10.313 -3.639 5.679 1.00 0.00 C ATOM 0 H VAL A 10 -10.447 -1.156 6.293 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.078 -2.336 6.518 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.824 -2.337 3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -8.947 -4.670 3.622 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.624 -3.480 3.590 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.882 -4.485 5.036 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -10.866 -4.360 5.077 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -9.771 -4.163 6.466 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.010 -2.931 6.128 1.00 0.00 H new ATOM 139 N SER A 11 -7.722 -0.523 3.792 1.00 0.00 N ATOM 140 CA SER A 11 -6.647 0.104 2.931 1.00 0.00 C ATOM 141 C SER A 11 -5.761 1.004 3.804 1.00 0.00 C ATOM 142 O SER A 11 -4.577 0.769 3.926 1.00 0.00 O ATOM 143 CB SER A 11 -7.276 0.964 1.790 1.00 0.00 C ATOM 144 OG SER A 11 -8.011 2.004 2.431 1.00 0.00 O ATOM 0 H SER A 11 -8.682 -0.330 3.506 1.00 0.00 H new ATOM 0 HA SER A 11 -6.055 -0.694 2.482 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.502 1.377 1.143 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.928 0.358 1.161 1.00 0.00 H new ATOM 0 HG SER A 11 -8.427 2.577 1.753 1.00 0.00 H new ATOM 150 N SER A 12 -6.367 1.998 4.389 1.00 0.00 N ATOM 151 CA SER A 12 -5.662 2.985 5.290 1.00 0.00 C ATOM 152 C SER A 12 -4.764 2.233 6.292 1.00 0.00 C ATOM 153 O SER A 12 -3.585 2.471 6.449 1.00 0.00 O ATOM 154 CB SER A 12 -6.732 3.799 6.038 1.00 0.00 C ATOM 155 OG SER A 12 -7.509 4.385 4.993 1.00 0.00 O ATOM 0 H SER A 12 -7.364 2.183 4.281 1.00 0.00 H new ATOM 0 HA SER A 12 -5.031 3.651 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.341 3.163 6.681 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.282 4.560 6.676 1.00 0.00 H new ATOM 0 HG SER A 12 -8.330 3.866 4.866 1.00 0.00 H new ATOM 161 N TYR A 13 -5.396 1.312 6.959 1.00 0.00 N ATOM 162 CA TYR A 13 -4.750 0.433 7.987 1.00 0.00 C ATOM 163 C TYR A 13 -3.445 -0.167 7.419 1.00 0.00 C ATOM 164 O TYR A 13 -2.360 0.005 7.945 1.00 0.00 O ATOM 165 CB TYR A 13 -5.823 -0.632 8.341 1.00 0.00 C ATOM 166 CG TYR A 13 -5.260 -1.727 9.253 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.434 -2.724 8.769 1.00 0.00 C ATOM 168 CD2 TYR A 13 -5.582 -1.721 10.589 1.00 0.00 C ATOM 169 CE1 TYR A 13 -3.944 -3.696 9.622 1.00 0.00 C ATOM 170 CE2 TYR A 13 -5.087 -2.696 11.435 1.00 0.00 C ATOM 171 CZ TYR A 13 -4.269 -3.681 10.949 1.00 0.00 C ATOM 172 OH TYR A 13 -3.773 -4.651 11.783 1.00 0.00 O ATOM 0 H TYR A 13 -6.389 1.119 6.829 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.447 0.966 8.888 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.667 -0.148 8.833 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.204 -1.083 7.424 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.171 -2.744 7.722 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.227 -0.948 10.981 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.300 -4.472 9.236 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.346 -2.681 12.483 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.098 -4.496 12.694 1.00 0.00 H new ATOM 182 N LEU A 14 -3.612 -0.866 6.331 1.00 0.00 N ATOM 183 CA LEU A 14 -2.452 -1.511 5.651 1.00 0.00 C ATOM 184 C LEU A 14 -1.399 -0.431 5.283 1.00 0.00 C ATOM 185 O LEU A 14 -0.234 -0.545 5.616 1.00 0.00 O ATOM 186 CB LEU A 14 -3.023 -2.234 4.417 1.00 0.00 C ATOM 187 CG LEU A 14 -1.934 -3.096 3.780 1.00 0.00 C ATOM 188 CD1 LEU A 14 -1.692 -4.341 4.634 1.00 0.00 C ATOM 189 CD2 LEU A 14 -2.408 -3.546 2.407 1.00 0.00 C ATOM 0 H LEU A 14 -4.513 -1.020 5.878 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.938 -2.231 6.288 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.870 -2.856 4.707 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.394 -1.506 3.695 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.014 -2.516 3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.915 -4.952 4.175 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.375 -4.041 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.613 -4.919 4.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.640 -4.163 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.325 -4.126 2.511 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.600 -2.672 1.784 1.00 0.00 H new ATOM 201 N GLU A 15 -1.843 0.586 4.595 1.00 0.00 N ATOM 202 CA GLU A 15 -0.967 1.730 4.157 1.00 0.00 C ATOM 203 C GLU A 15 -0.059 2.162 5.336 1.00 0.00 C ATOM 204 O GLU A 15 1.158 2.176 5.229 1.00 0.00 O ATOM 205 CB GLU A 15 -1.937 2.816 3.683 1.00 0.00 C ATOM 206 CG GLU A 15 -1.154 3.981 2.985 1.00 0.00 C ATOM 207 CD GLU A 15 -2.072 4.995 2.290 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.273 4.778 2.277 1.00 0.00 O ATOM 209 OE2 GLU A 15 -1.476 5.936 1.803 1.00 0.00 O ATOM 0 H GLU A 15 -2.816 0.680 4.304 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.281 1.481 3.348 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.661 2.389 2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.500 3.205 4.531 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.548 4.499 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.467 3.560 2.251 1.00 0.00 H new ATOM 216 N GLY A 16 -0.707 2.495 6.431 1.00 0.00 N ATOM 217 CA GLY A 16 -0.051 2.939 7.731 1.00 0.00 C ATOM 218 C GLY A 16 1.258 2.193 8.014 1.00 0.00 C ATOM 219 O GLY A 16 2.209 2.684 8.605 1.00 0.00 O ATOM 0 H GLY A 16 -1.725 2.478 6.487 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.147 4.010 7.687 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.743 2.777 8.557 1.00 0.00 H new ATOM 223 N GLN A 17 1.266 0.968 7.580 1.00 0.00 N ATOM 224 CA GLN A 17 2.456 0.093 7.752 1.00 0.00 C ATOM 225 C GLN A 17 3.216 0.003 6.420 1.00 0.00 C ATOM 226 O GLN A 17 4.409 0.220 6.414 1.00 0.00 O ATOM 227 CB GLN A 17 1.975 -1.299 8.238 1.00 0.00 C ATOM 228 CG GLN A 17 3.215 -2.296 8.339 1.00 0.00 C ATOM 229 CD GLN A 17 4.515 -1.609 8.771 1.00 0.00 C ATOM 230 OE1 GLN A 17 4.561 -0.776 9.649 1.00 0.00 O ATOM 231 NE2 GLN A 17 5.614 -1.904 8.189 1.00 0.00 N ATOM 0 H GLN A 17 0.481 0.526 7.102 1.00 0.00 H new ATOM 0 HA GLN A 17 3.140 0.502 8.496 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.491 -1.207 9.210 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.232 -1.698 7.548 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.978 -3.088 9.049 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.369 -2.772 7.371 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.625 -2.600 7.443 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.480 -1.444 8.470 1.00 0.00 H new ATOM 240 N ALA A 18 2.543 -0.308 5.350 1.00 0.00 N ATOM 241 CA ALA A 18 3.189 -0.415 3.996 1.00 0.00 C ATOM 242 C ALA A 18 4.222 0.728 3.786 1.00 0.00 C ATOM 243 O ALA A 18 5.350 0.512 3.394 1.00 0.00 O ATOM 244 CB ALA A 18 2.038 -0.370 2.972 1.00 0.00 C ATOM 0 H ALA A 18 1.541 -0.500 5.349 1.00 0.00 H new ATOM 0 HA ALA A 18 3.756 -1.340 3.884 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.445 -0.444 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.359 -1.203 3.151 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.495 0.569 3.076 1.00 0.00 H new ATOM 250 N ALA A 19 3.795 1.930 4.065 1.00 0.00 N ATOM 251 CA ALA A 19 4.696 3.120 3.911 1.00 0.00 C ATOM 252 C ALA A 19 6.008 2.873 4.717 1.00 0.00 C ATOM 253 O ALA A 19 7.117 2.983 4.230 1.00 0.00 O ATOM 254 CB ALA A 19 3.875 4.330 4.419 1.00 0.00 C ATOM 0 H ALA A 19 2.854 2.145 4.396 1.00 0.00 H new ATOM 0 HA ALA A 19 5.010 3.304 2.884 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.474 5.237 4.335 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.972 4.435 3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.601 4.171 5.462 1.00 0.00 H new ATOM 260 N LYS A 20 5.835 2.517 5.958 1.00 0.00 N ATOM 261 CA LYS A 20 6.976 2.240 6.868 1.00 0.00 C ATOM 262 C LYS A 20 7.829 1.089 6.264 1.00 0.00 C ATOM 263 O LYS A 20 9.023 1.208 6.069 1.00 0.00 O ATOM 264 CB LYS A 20 6.282 1.924 8.187 1.00 0.00 C ATOM 265 CG LYS A 20 7.252 2.061 9.337 1.00 0.00 C ATOM 266 CD LYS A 20 6.495 1.681 10.625 1.00 0.00 C ATOM 267 CE LYS A 20 5.284 2.585 10.934 1.00 0.00 C ATOM 268 NZ LYS A 20 4.055 1.845 10.506 1.00 0.00 N ATOM 0 H LYS A 20 4.919 2.403 6.391 1.00 0.00 H new ATOM 0 HA LYS A 20 7.693 3.048 7.012 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.438 2.598 8.332 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.880 0.911 8.160 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.114 1.410 9.192 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.630 3.081 9.401 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.153 0.649 10.542 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.188 1.720 11.466 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.241 2.819 11.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.366 3.533 10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.527 2.418 9.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.328 0.942 10.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.455 1.659 11.335 1.00 0.00 H new ATOM 282 N GLU A 21 7.177 -0.001 5.969 1.00 0.00 N ATOM 283 CA GLU A 21 7.901 -1.174 5.376 1.00 0.00 C ATOM 284 C GLU A 21 8.547 -0.801 4.022 1.00 0.00 C ATOM 285 O GLU A 21 9.450 -1.464 3.559 1.00 0.00 O ATOM 286 CB GLU A 21 6.896 -2.352 5.220 1.00 0.00 C ATOM 287 CG GLU A 21 7.268 -3.503 6.256 1.00 0.00 C ATOM 288 CD GLU A 21 8.628 -4.135 6.017 1.00 0.00 C ATOM 289 OE1 GLU A 21 9.616 -3.560 6.435 1.00 0.00 O ATOM 290 OE2 GLU A 21 8.671 -5.192 5.425 1.00 0.00 O ATOM 0 H GLU A 21 6.176 -0.136 6.110 1.00 0.00 H new ATOM 0 HA GLU A 21 8.711 -1.478 6.039 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.879 -2.003 5.397 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.928 -2.739 4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.243 -3.091 7.265 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.505 -4.280 6.209 1.00 0.00 H new ATOM 297 N PHE A 22 8.087 0.253 3.392 1.00 0.00 N ATOM 298 CA PHE A 22 8.684 0.671 2.082 1.00 0.00 C ATOM 299 C PHE A 22 9.990 1.352 2.513 1.00 0.00 C ATOM 300 O PHE A 22 11.056 1.028 2.033 1.00 0.00 O ATOM 301 CB PHE A 22 7.731 1.656 1.365 1.00 0.00 C ATOM 302 CG PHE A 22 8.432 2.113 0.077 1.00 0.00 C ATOM 303 CD1 PHE A 22 9.340 3.151 0.103 1.00 0.00 C ATOM 304 CD2 PHE A 22 8.177 1.484 -1.120 1.00 0.00 C ATOM 305 CE1 PHE A 22 9.981 3.553 -1.049 1.00 0.00 C ATOM 306 CE2 PHE A 22 8.815 1.881 -2.276 1.00 0.00 C ATOM 307 CZ PHE A 22 9.718 2.919 -2.241 1.00 0.00 C ATOM 0 H PHE A 22 7.325 0.842 3.727 1.00 0.00 H new ATOM 0 HA PHE A 22 8.850 -0.145 1.379 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.781 1.173 1.135 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.508 2.510 2.005 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.551 3.654 1.035 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.469 0.670 -1.154 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.690 4.367 -1.016 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.606 1.378 -3.208 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.218 3.234 -3.145 1.00 0.00 H new ATOM 317 N ILE A 23 9.887 2.289 3.420 1.00 0.00 N ATOM 318 CA ILE A 23 11.131 2.989 3.906 1.00 0.00 C ATOM 319 C ILE A 23 12.176 1.880 4.245 1.00 0.00 C ATOM 320 O ILE A 23 13.346 1.919 3.909 1.00 0.00 O ATOM 321 CB ILE A 23 10.753 3.842 5.154 1.00 0.00 C ATOM 322 CG1 ILE A 23 9.753 4.945 4.713 1.00 0.00 C ATOM 323 CG2 ILE A 23 12.040 4.524 5.685 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.217 5.725 5.941 1.00 0.00 C ATOM 0 H ILE A 23 9.014 2.601 3.844 1.00 0.00 H new ATOM 0 HA ILE A 23 11.557 3.661 3.161 1.00 0.00 H new ATOM 0 HB ILE A 23 10.307 3.215 5.926 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.244 5.633 4.025 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.921 4.493 4.172 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.798 5.127 6.560 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.769 3.762 5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.460 5.164 4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.518 6.492 5.608 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.706 5.037 6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.049 6.195 6.465 1.00 0.00 H new ATOM 336 N ALA A 24 11.673 0.888 4.927 1.00 0.00 N ATOM 337 CA ALA A 24 12.496 -0.288 5.343 1.00 0.00 C ATOM 338 C ALA A 24 12.789 -1.241 4.132 1.00 0.00 C ATOM 339 O ALA A 24 13.783 -1.937 4.131 1.00 0.00 O ATOM 340 CB ALA A 24 11.701 -0.982 6.463 1.00 0.00 C ATOM 0 H ALA A 24 10.698 0.841 5.222 1.00 0.00 H new ATOM 0 HA ALA A 24 13.479 0.015 5.703 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.252 -1.855 6.813 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.557 -0.288 7.291 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.730 -1.295 6.080 1.00 0.00 H new ATOM 346 N TRP A 25 11.934 -1.274 3.141 1.00 0.00 N ATOM 347 CA TRP A 25 12.117 -2.147 1.916 1.00 0.00 C ATOM 348 C TRP A 25 13.586 -2.061 1.462 1.00 0.00 C ATOM 349 O TRP A 25 14.248 -3.048 1.215 1.00 0.00 O ATOM 350 CB TRP A 25 11.122 -1.646 0.837 1.00 0.00 C ATOM 351 CG TRP A 25 11.200 -2.486 -0.442 1.00 0.00 C ATOM 352 CD1 TRP A 25 11.206 -3.846 -0.484 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.264 -1.998 -1.701 1.00 0.00 C ATOM 354 NE1 TRP A 25 11.276 -4.102 -1.780 1.00 0.00 N ATOM 355 CE2 TRP A 25 11.315 -3.061 -2.591 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.280 -0.691 -2.193 1.00 0.00 C ATOM 357 CZ2 TRP A 25 11.382 -2.838 -3.959 1.00 0.00 C ATOM 358 CZ3 TRP A 25 11.348 -0.457 -3.565 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.399 -1.532 -4.450 1.00 0.00 C ATOM 0 H TRP A 25 11.082 -0.714 3.121 1.00 0.00 H new ATOM 0 HA TRP A 25 11.906 -3.197 2.116 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.107 -1.681 1.234 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.336 -0.604 0.601 1.00 0.00 H new ATOM 0 HD1 TRP A 25 11.164 -4.545 0.338 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.299 -5.058 -2.136 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.239 0.142 -1.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.421 -3.674 -4.642 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 11.361 0.555 -3.941 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.452 -1.355 -5.514 1.00 0.00 H new ATOM 370 N LEU A 26 14.040 -0.846 1.376 1.00 0.00 N ATOM 371 CA LEU A 26 15.459 -0.578 0.966 1.00 0.00 C ATOM 372 C LEU A 26 16.346 -1.318 2.024 1.00 0.00 C ATOM 373 O LEU A 26 17.131 -2.202 1.741 1.00 0.00 O ATOM 374 CB LEU A 26 15.660 0.977 0.981 1.00 0.00 C ATOM 375 CG LEU A 26 14.971 1.741 -0.187 1.00 0.00 C ATOM 376 CD1 LEU A 26 15.563 1.287 -1.521 1.00 0.00 C ATOM 377 CD2 LEU A 26 13.468 1.464 -0.237 1.00 0.00 C ATOM 0 H LEU A 26 13.488 -0.011 1.573 1.00 0.00 H new ATOM 0 HA LEU A 26 15.720 -0.933 -0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 26 15.280 1.368 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 26 16.729 1.190 0.954 1.00 0.00 H new ATOM 0 HG LEU A 26 15.139 2.804 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.078 1.824 -2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.633 1.496 -1.534 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.401 0.216 -1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.024 2.015 -1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 26 13.299 0.397 -0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.008 1.782 0.699 1.00 0.00 H new ATOM 389 N VAL A 27 16.162 -0.916 3.251 1.00 0.00 N ATOM 390 CA VAL A 27 16.908 -1.497 4.434 1.00 0.00 C ATOM 391 C VAL A 27 16.966 -3.058 4.417 1.00 0.00 C ATOM 392 O VAL A 27 17.822 -3.666 5.029 1.00 0.00 O ATOM 393 CB VAL A 27 16.213 -0.968 5.738 1.00 0.00 C ATOM 394 CG1 VAL A 27 17.052 -1.357 6.964 1.00 0.00 C ATOM 395 CG2 VAL A 27 16.152 0.574 5.723 1.00 0.00 C ATOM 0 H VAL A 27 15.502 -0.181 3.504 1.00 0.00 H new ATOM 0 HA VAL A 27 17.948 -1.174 4.389 1.00 0.00 H new ATOM 0 HB VAL A 27 15.213 -1.399 5.782 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.567 -0.989 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.139 -2.442 7.016 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.045 -0.917 6.880 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.668 0.928 6.633 1.00 0.00 H new ATOM 0 HG22 VAL A 27 17.163 0.978 5.670 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.582 0.907 4.856 1.00 0.00 H new ATOM 405 N LYS A 28 16.035 -3.680 3.732 1.00 0.00 N ATOM 406 CA LYS A 28 15.993 -5.192 3.630 1.00 0.00 C ATOM 407 C LYS A 28 17.340 -5.746 3.080 1.00 0.00 C ATOM 408 O LYS A 28 17.722 -6.863 3.366 1.00 0.00 O ATOM 409 CB LYS A 28 14.836 -5.623 2.680 1.00 0.00 C ATOM 410 CG LYS A 28 13.460 -5.068 3.119 1.00 0.00 C ATOM 411 CD LYS A 28 12.982 -5.640 4.472 1.00 0.00 C ATOM 412 CE LYS A 28 11.626 -5.011 4.807 1.00 0.00 C ATOM 413 NZ LYS A 28 11.182 -5.599 6.097 1.00 0.00 N ATOM 0 H LYS A 28 15.287 -3.204 3.228 1.00 0.00 H new ATOM 0 HA LYS A 28 15.826 -5.598 4.628 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.055 -5.279 1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.789 -6.711 2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.519 -3.982 3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.720 -5.298 2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.894 -6.725 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.707 -5.419 5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.713 -3.927 4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.901 -5.216 4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.452 -6.318 5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.993 -6.041 6.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.790 -4.850 6.703 1.00 0.00 H new ATOM 427 N GLY A 29 18.004 -4.932 2.297 1.00 0.00 N ATOM 428 CA GLY A 29 19.340 -5.312 1.686 1.00 0.00 C ATOM 429 C GLY A 29 20.417 -4.978 2.722 1.00 0.00 C ATOM 430 O GLY A 29 21.377 -5.708 2.865 1.00 0.00 O ATOM 0 H GLY A 29 17.679 -3.999 2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.362 -6.373 1.435 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.511 -4.762 0.761 1.00 0.00 H new ATOM 434 N ARG A 30 20.133 -3.876 3.361 1.00 0.00 N ATOM 435 CA ARG A 30 20.881 -3.176 4.456 1.00 0.00 C ATOM 436 C ARG A 30 21.047 -1.622 4.310 1.00 0.00 C ATOM 437 O ARG A 30 20.287 -0.925 4.975 1.00 0.00 O ATOM 438 CB ARG A 30 22.341 -3.809 4.653 1.00 0.00 C ATOM 439 CG ARG A 30 22.374 -5.024 5.671 1.00 0.00 C ATOM 440 CD ARG A 30 21.633 -4.729 7.008 1.00 0.00 C ATOM 441 NE ARG A 30 22.143 -3.417 7.589 1.00 0.00 N ATOM 442 CZ ARG A 30 21.658 -2.344 7.128 1.00 0.00 C ATOM 443 NH1 ARG A 30 20.440 -2.120 7.280 1.00 0.00 N ATOM 444 NH2 ARG A 30 22.406 -1.551 6.519 1.00 0.00 N ATOM 445 OXT ARG A 30 21.906 -1.164 3.586 1.00 0.00 O ATOM 0 H ARG A 30 19.283 -3.362 3.126 1.00 0.00 H new ATOM 0 HA ARG A 30 20.240 -3.335 5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.715 -4.146 3.686 1.00 0.00 H new ATOM 0 HB3 ARG A 30 23.020 -3.032 5.005 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.923 -5.897 5.199 1.00 0.00 H new ATOM 0 HG3 ARG A 30 23.411 -5.279 5.887 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.558 -4.670 6.836 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.798 -5.542 7.715 1.00 0.00 H new ATOM 0 HE ARG A 30 22.850 -3.404 8.324 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.854 -2.797 7.769 1.00 0.00 H new ATOM 0 HH12 ARG A 30 20.030 -1.260 6.915 1.00 0.00 H new ATOM 0 HH21 ARG A 30 23.394 -1.773 6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 30 22.029 -0.682 6.142 1.00 0.00 H new TER 459 ARG A 30