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 Single : A 1 HIS : no HE2:sc= 0.198 K(o=0.2,f=-6.5!) USER MOD Single : A 1 HIS N :NH3+ 158:sc= 0.594 (180deg=0.363) USER MOD Single : A 5 THR OG1 : rot -19:sc= 0.718 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.677 K(o=0.68,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= -2.88! (180deg=-6.13!) USER MOD Single : A 28 LYS NZ :NH3+ -114:sc= 2.35 (180deg=-0.972) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -20.537 -2.737 13.840 1.00 0.00 N ATOM 2 CA HIS A 1 -21.070 -2.809 12.457 1.00 0.00 C ATOM 3 C HIS A 1 -21.567 -1.378 12.126 1.00 0.00 C ATOM 4 O HIS A 1 -21.883 -0.678 13.067 1.00 0.00 O ATOM 5 CB HIS A 1 -22.229 -3.816 12.341 1.00 0.00 C ATOM 6 CG HIS A 1 -22.507 -3.926 10.840 1.00 0.00 C ATOM 7 ND1 HIS A 1 -21.653 -3.690 9.889 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.662 -4.286 10.179 1.00 0.00 C ATOM 9 CE1 HIS A 1 -22.226 -3.884 8.742 1.00 0.00 C ATOM 10 NE2 HIS A 1 -23.473 -4.255 8.878 1.00 0.00 N ATOM 0 H1 HIS A 1 -20.533 -3.688 14.260 1.00 0.00 H new ATOM 0 H2 HIS A 1 -19.567 -2.364 13.819 1.00 0.00 H new ATOM 0 H3 HIS A 1 -21.137 -2.109 14.411 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.301 -3.151 11.764 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -21.956 -4.783 12.764 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -23.110 -3.469 12.881 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -20.685 -3.398 10.024 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -24.590 -4.555 10.661 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -21.733 -3.755 7.790 1.00 0.00 H new ATOM 20 N ALA A 2 -21.604 -1.043 10.867 1.00 0.00 N ATOM 21 CA ALA A 2 -22.027 0.263 10.248 1.00 0.00 C ATOM 22 C ALA A 2 -20.745 0.811 9.557 1.00 0.00 C ATOM 23 O ALA A 2 -20.755 1.120 8.378 1.00 0.00 O ATOM 24 CB ALA A 2 -22.534 1.267 11.337 1.00 0.00 C ATOM 0 H ALA A 2 -21.320 -1.711 10.150 1.00 0.00 H new ATOM 0 HA ALA A 2 -22.852 0.130 9.548 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -22.832 2.201 10.860 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -23.389 0.837 11.859 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -21.734 1.464 12.051 1.00 0.00 H new ATOM 30 N GLU A 3 -19.686 0.901 10.328 1.00 0.00 N ATOM 31 CA GLU A 3 -18.344 1.403 9.844 1.00 0.00 C ATOM 32 C GLU A 3 -18.142 1.216 8.322 1.00 0.00 C ATOM 33 O GLU A 3 -17.839 2.156 7.610 1.00 0.00 O ATOM 34 CB GLU A 3 -17.236 0.662 10.675 1.00 0.00 C ATOM 35 CG GLU A 3 -17.264 -0.913 10.542 1.00 0.00 C ATOM 36 CD GLU A 3 -18.518 -1.564 11.052 1.00 0.00 C ATOM 37 OE1 GLU A 3 -18.729 -1.534 12.254 1.00 0.00 O ATOM 38 OE2 GLU A 3 -19.245 -2.080 10.219 1.00 0.00 O ATOM 0 H GLU A 3 -19.692 0.638 11.313 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.284 2.480 10.001 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.258 1.024 10.358 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.349 0.928 11.726 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.134 -1.178 9.493 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.412 -1.325 11.082 1.00 0.00 H new ATOM 45 N GLY A 4 -18.333 -0.006 7.883 1.00 0.00 N ATOM 46 CA GLY A 4 -18.204 -0.428 6.423 1.00 0.00 C ATOM 47 C GLY A 4 -18.242 0.721 5.405 1.00 0.00 C ATOM 48 O GLY A 4 -17.458 0.788 4.481 1.00 0.00 O ATOM 0 H GLY A 4 -18.587 -0.777 8.501 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.267 -0.971 6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.009 -1.125 6.190 1.00 0.00 H new ATOM 52 N THR A 5 -19.185 1.602 5.602 1.00 0.00 N ATOM 53 CA THR A 5 -19.363 2.812 4.696 1.00 0.00 C ATOM 54 C THR A 5 -18.054 3.447 4.197 1.00 0.00 C ATOM 55 O THR A 5 -17.975 3.901 3.073 1.00 0.00 O ATOM 56 CB THR A 5 -20.132 3.946 5.401 1.00 0.00 C ATOM 57 OG1 THR A 5 -19.418 4.253 6.584 1.00 0.00 O ATOM 58 CG2 THR A 5 -21.427 3.471 6.008 1.00 0.00 C ATOM 0 H THR A 5 -19.861 1.547 6.364 1.00 0.00 H new ATOM 0 HA THR A 5 -19.909 2.400 3.848 1.00 0.00 H new ATOM 0 HB THR A 5 -20.268 4.735 4.662 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.828 3.505 6.814 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.930 4.308 6.492 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.068 3.065 5.226 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.220 2.696 6.746 1.00 0.00 H new ATOM 66 N PHE A 6 -17.055 3.463 5.040 1.00 0.00 N ATOM 67 CA PHE A 6 -15.728 4.066 4.653 1.00 0.00 C ATOM 68 C PHE A 6 -14.595 3.053 4.312 1.00 0.00 C ATOM 69 O PHE A 6 -13.438 3.368 4.475 1.00 0.00 O ATOM 70 CB PHE A 6 -15.327 5.005 5.834 1.00 0.00 C ATOM 71 CG PHE A 6 -14.130 5.891 5.433 1.00 0.00 C ATOM 72 CD1 PHE A 6 -14.247 6.818 4.418 1.00 0.00 C ATOM 73 CD2 PHE A 6 -12.919 5.770 6.079 1.00 0.00 C ATOM 74 CE1 PHE A 6 -13.174 7.608 4.055 1.00 0.00 C ATOM 75 CE2 PHE A 6 -11.842 6.555 5.725 1.00 0.00 C ATOM 76 CZ PHE A 6 -11.968 7.476 4.709 1.00 0.00 C ATOM 0 H PHE A 6 -17.094 3.084 5.986 1.00 0.00 H new ATOM 0 HA PHE A 6 -15.852 4.599 3.710 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -16.174 5.632 6.113 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -15.069 4.409 6.710 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -15.189 6.927 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.812 5.049 6.876 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.280 8.329 3.258 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.901 6.448 6.244 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.127 8.091 4.426 1.00 0.00 H new ATOM 86 N THR A 7 -14.963 1.881 3.849 1.00 0.00 N ATOM 87 CA THR A 7 -13.997 0.758 3.449 1.00 0.00 C ATOM 88 C THR A 7 -12.494 1.081 3.310 1.00 0.00 C ATOM 89 O THR A 7 -11.638 0.268 3.616 1.00 0.00 O ATOM 90 CB THR A 7 -14.465 0.135 2.113 1.00 0.00 C ATOM 91 OG1 THR A 7 -13.543 -0.902 1.815 1.00 0.00 O ATOM 92 CG2 THR A 7 -14.229 1.025 0.911 1.00 0.00 C ATOM 0 H THR A 7 -15.943 1.628 3.719 1.00 0.00 H new ATOM 0 HA THR A 7 -14.049 0.090 4.309 1.00 0.00 H new ATOM 0 HB THR A 7 -15.518 -0.112 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 7 -13.797 -1.333 0.972 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.582 0.522 0.011 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.771 1.962 1.040 1.00 0.00 H new ATOM 0 HG23 THR A 7 -13.163 1.233 0.816 1.00 0.00 H new ATOM 100 N SER A 8 -12.177 2.246 2.811 1.00 0.00 N ATOM 101 CA SER A 8 -10.746 2.683 2.648 1.00 0.00 C ATOM 102 C SER A 8 -10.027 2.385 3.972 1.00 0.00 C ATOM 103 O SER A 8 -8.859 2.067 3.992 1.00 0.00 O ATOM 104 CB SER A 8 -10.696 4.183 2.354 1.00 0.00 C ATOM 105 OG SER A 8 -11.237 4.250 1.034 1.00 0.00 O ATOM 0 H SER A 8 -12.862 2.934 2.500 1.00 0.00 H new ATOM 0 HA SER A 8 -10.268 2.156 1.822 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.288 4.757 3.066 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.679 4.573 2.397 1.00 0.00 H new ATOM 0 HG SER A 8 -11.256 5.183 0.735 1.00 0.00 H new ATOM 111 N ASP A 9 -10.755 2.510 5.048 1.00 0.00 N ATOM 112 CA ASP A 9 -10.242 2.252 6.428 1.00 0.00 C ATOM 113 C ASP A 9 -9.457 0.882 6.393 1.00 0.00 C ATOM 114 O ASP A 9 -8.286 0.794 6.730 1.00 0.00 O ATOM 115 CB ASP A 9 -11.551 2.305 7.287 1.00 0.00 C ATOM 116 CG ASP A 9 -12.343 1.029 7.161 1.00 0.00 C ATOM 117 OD1 ASP A 9 -12.035 0.162 7.949 1.00 0.00 O ATOM 118 OD2 ASP A 9 -13.182 0.995 6.287 1.00 0.00 O ATOM 0 H ASP A 9 -11.734 2.795 5.025 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.520 2.952 6.849 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.295 2.474 8.333 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -12.164 3.148 6.968 1.00 0.00 H new ATOM 123 N VAL A 10 -10.129 -0.153 5.969 1.00 0.00 N ATOM 124 CA VAL A 10 -9.514 -1.526 5.866 1.00 0.00 C ATOM 125 C VAL A 10 -8.197 -1.404 5.084 1.00 0.00 C ATOM 126 O VAL A 10 -7.175 -1.941 5.457 1.00 0.00 O ATOM 127 CB VAL A 10 -10.523 -2.464 5.140 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.944 -3.886 5.029 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.807 -2.570 5.972 1.00 0.00 C ATOM 0 H VAL A 10 -11.106 -0.112 5.680 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.299 -1.946 6.849 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.720 -2.051 4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.659 -4.531 4.520 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.014 -3.857 4.462 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.748 -4.278 6.027 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.515 -3.226 5.466 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.571 -2.979 6.954 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.248 -1.580 6.088 1.00 0.00 H new ATOM 139 N SER A 11 -8.270 -0.685 3.997 1.00 0.00 N ATOM 140 CA SER A 11 -7.043 -0.472 3.131 1.00 0.00 C ATOM 141 C SER A 11 -5.950 0.141 4.037 1.00 0.00 C ATOM 142 O SER A 11 -4.870 -0.392 4.183 1.00 0.00 O ATOM 143 CB SER A 11 -7.385 0.491 1.981 1.00 0.00 C ATOM 144 OG SER A 11 -6.531 0.030 0.940 1.00 0.00 O ATOM 0 H SER A 11 -9.119 -0.231 3.660 1.00 0.00 H new ATOM 0 HA SER A 11 -6.698 -1.410 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.437 0.433 1.701 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.182 1.529 2.245 1.00 0.00 H new ATOM 0 HG SER A 11 -6.665 0.579 0.139 1.00 0.00 H new ATOM 150 N SER A 12 -6.271 1.257 4.637 1.00 0.00 N ATOM 151 CA SER A 12 -5.331 1.994 5.571 1.00 0.00 C ATOM 152 C SER A 12 -4.589 1.012 6.492 1.00 0.00 C ATOM 153 O SER A 12 -3.378 1.042 6.618 1.00 0.00 O ATOM 154 CB SER A 12 -6.150 2.997 6.399 1.00 0.00 C ATOM 155 OG SER A 12 -5.219 3.532 7.339 1.00 0.00 O ATOM 0 H SER A 12 -7.176 1.713 4.521 1.00 0.00 H new ATOM 0 HA SER A 12 -4.579 2.524 4.986 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.572 3.780 5.769 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.985 2.508 6.902 1.00 0.00 H new ATOM 0 HG SER A 12 -5.671 4.189 7.909 1.00 0.00 H new ATOM 161 N TYR A 13 -5.339 0.154 7.144 1.00 0.00 N ATOM 162 CA TYR A 13 -4.702 -0.867 8.064 1.00 0.00 C ATOM 163 C TYR A 13 -3.447 -1.494 7.425 1.00 0.00 C ATOM 164 O TYR A 13 -2.482 -1.825 8.083 1.00 0.00 O ATOM 165 CB TYR A 13 -5.738 -1.965 8.399 1.00 0.00 C ATOM 166 CG TYR A 13 -6.483 -1.482 9.632 1.00 0.00 C ATOM 167 CD1 TYR A 13 -5.957 -1.745 10.876 1.00 0.00 C ATOM 168 CD2 TYR A 13 -7.654 -0.774 9.529 1.00 0.00 C ATOM 169 CE1 TYR A 13 -6.600 -1.298 12.011 1.00 0.00 C ATOM 170 CE2 TYR A 13 -8.293 -0.330 10.666 1.00 0.00 C ATOM 171 CZ TYR A 13 -7.769 -0.590 11.909 1.00 0.00 C ATOM 172 OH TYR A 13 -8.408 -0.151 13.042 1.00 0.00 O ATOM 0 H TYR A 13 -6.356 0.110 7.086 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.388 -0.364 8.979 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.424 -2.121 7.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.246 -2.919 8.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.037 -2.304 10.964 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.075 -0.565 8.557 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.181 -1.507 12.984 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.214 0.227 10.579 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.221 0.335 12.791 1.00 0.00 H new ATOM 182 N LEU A 14 -3.531 -1.642 6.138 1.00 0.00 N ATOM 183 CA LEU A 14 -2.413 -2.219 5.333 1.00 0.00 C ATOM 184 C LEU A 14 -1.527 -1.032 4.861 1.00 0.00 C ATOM 185 O LEU A 14 -0.357 -1.014 5.175 1.00 0.00 O ATOM 186 CB LEU A 14 -3.016 -2.995 4.124 1.00 0.00 C ATOM 187 CG LEU A 14 -3.591 -4.372 4.529 1.00 0.00 C ATOM 188 CD1 LEU A 14 -4.793 -4.219 5.454 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.087 -5.054 3.255 1.00 0.00 C ATOM 0 H LEU A 14 -4.350 -1.381 5.590 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.808 -2.917 5.912 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.805 -2.396 3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.245 -3.136 3.366 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.815 -4.942 5.041 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.175 -5.205 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.491 -3.690 6.358 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.574 -3.653 4.946 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.501 -6.031 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.859 -4.440 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.256 -5.177 2.561 1.00 0.00 H new ATOM 201 N GLU A 15 -2.071 -0.084 4.151 1.00 0.00 N ATOM 202 CA GLU A 15 -1.294 1.119 3.642 1.00 0.00 C ATOM 203 C GLU A 15 -0.588 1.849 4.824 1.00 0.00 C ATOM 204 O GLU A 15 0.628 1.911 4.952 1.00 0.00 O ATOM 205 CB GLU A 15 -2.289 2.091 2.946 1.00 0.00 C ATOM 206 CG GLU A 15 -3.245 1.353 1.948 1.00 0.00 C ATOM 207 CD GLU A 15 -4.475 2.195 1.627 1.00 0.00 C ATOM 208 OE1 GLU A 15 -5.080 2.686 2.560 1.00 0.00 O ATOM 209 OE2 GLU A 15 -4.763 2.291 0.454 1.00 0.00 O ATOM 0 H GLU A 15 -3.056 -0.079 3.885 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.532 0.789 2.936 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.883 2.602 3.703 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.729 2.857 2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.707 1.127 1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.556 0.401 2.378 1.00 0.00 H new ATOM 216 N GLY A 16 -1.452 2.382 5.654 1.00 0.00 N ATOM 217 CA GLY A 16 -1.117 3.158 6.913 1.00 0.00 C ATOM 218 C GLY A 16 0.045 2.515 7.642 1.00 0.00 C ATOM 219 O GLY A 16 0.918 3.156 8.200 1.00 0.00 O ATOM 0 H GLY A 16 -2.458 2.307 5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.868 4.188 6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.988 3.194 7.567 1.00 0.00 H new ATOM 223 N GLN A 17 0.006 1.219 7.608 1.00 0.00 N ATOM 224 CA GLN A 17 1.051 0.364 8.251 1.00 0.00 C ATOM 225 C GLN A 17 2.250 0.248 7.249 1.00 0.00 C ATOM 226 O GLN A 17 3.274 0.885 7.472 1.00 0.00 O ATOM 227 CB GLN A 17 0.298 -0.971 8.573 1.00 0.00 C ATOM 228 CG GLN A 17 1.278 -2.034 9.188 1.00 0.00 C ATOM 229 CD GLN A 17 0.578 -3.321 9.624 1.00 0.00 C ATOM 230 OE1 GLN A 17 1.169 -4.199 10.197 1.00 0.00 O ATOM 231 NE2 GLN A 17 -0.666 -3.535 9.407 1.00 0.00 N ATOM 0 H GLN A 17 -0.733 0.691 7.145 1.00 0.00 H new ATOM 0 HA GLN A 17 1.493 0.742 9.173 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.516 -0.775 9.271 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.151 -1.368 7.663 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.046 -2.277 8.454 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.786 -1.596 10.047 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.228 -2.833 8.926 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.095 -4.408 9.715 1.00 0.00 H new ATOM 240 N ALA A 18 2.077 -0.518 6.202 1.00 0.00 N ATOM 241 CA ALA A 18 3.095 -0.768 5.114 1.00 0.00 C ATOM 242 C ALA A 18 4.144 0.357 4.956 1.00 0.00 C ATOM 243 O ALA A 18 5.332 0.122 4.885 1.00 0.00 O ATOM 244 CB ALA A 18 2.285 -0.986 3.819 1.00 0.00 C ATOM 0 H ALA A 18 1.204 -1.021 6.042 1.00 0.00 H new ATOM 0 HA ALA A 18 3.698 -1.639 5.370 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.968 -1.173 2.990 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.623 -1.843 3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.692 -0.097 3.607 1.00 0.00 H new ATOM 250 N ALA A 19 3.672 1.574 4.881 1.00 0.00 N ATOM 251 CA ALA A 19 4.587 2.764 4.739 1.00 0.00 C ATOM 252 C ALA A 19 5.984 2.580 5.438 1.00 0.00 C ATOM 253 O ALA A 19 7.014 2.955 4.922 1.00 0.00 O ATOM 254 CB ALA A 19 3.788 3.959 5.309 1.00 0.00 C ATOM 0 H ALA A 19 2.679 1.805 4.912 1.00 0.00 H new ATOM 0 HA ALA A 19 4.858 2.918 3.694 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.390 4.865 5.240 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.870 4.089 4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.540 3.766 6.353 1.00 0.00 H new ATOM 260 N LYS A 20 5.971 1.979 6.603 1.00 0.00 N ATOM 261 CA LYS A 20 7.257 1.749 7.369 1.00 0.00 C ATOM 262 C LYS A 20 8.008 0.574 6.689 1.00 0.00 C ATOM 263 O LYS A 20 9.181 0.632 6.368 1.00 0.00 O ATOM 264 CB LYS A 20 6.931 1.385 8.868 1.00 0.00 C ATOM 265 CG LYS A 20 5.641 2.035 9.426 1.00 0.00 C ATOM 266 CD LYS A 20 5.603 3.570 9.131 1.00 0.00 C ATOM 267 CE LYS A 20 4.255 4.171 9.520 1.00 0.00 C ATOM 268 NZ LYS A 20 3.206 3.422 8.761 1.00 0.00 N ATOM 0 H LYS A 20 5.129 1.634 7.065 1.00 0.00 H new ATOM 0 HA LYS A 20 7.872 2.649 7.362 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.842 0.302 8.954 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.772 1.686 9.492 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.769 1.556 8.982 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.583 1.868 10.502 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.400 4.069 9.682 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.790 3.745 8.072 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.090 4.084 10.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.222 5.233 9.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.461 4.081 8.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.635 2.975 7.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.792 2.689 9.372 1.00 0.00 H new ATOM 282 N GLU A 21 7.276 -0.483 6.489 1.00 0.00 N ATOM 283 CA GLU A 21 7.834 -1.708 5.835 1.00 0.00 C ATOM 284 C GLU A 21 8.550 -1.311 4.522 1.00 0.00 C ATOM 285 O GLU A 21 9.624 -1.776 4.210 1.00 0.00 O ATOM 286 CB GLU A 21 6.653 -2.673 5.575 1.00 0.00 C ATOM 287 CG GLU A 21 7.158 -3.857 4.676 1.00 0.00 C ATOM 288 CD GLU A 21 6.118 -4.912 4.331 1.00 0.00 C ATOM 289 OE1 GLU A 21 5.015 -4.830 4.834 1.00 0.00 O ATOM 290 OE2 GLU A 21 6.547 -5.743 3.552 1.00 0.00 O ATOM 0 H GLU A 21 6.294 -0.556 6.755 1.00 0.00 H new ATOM 0 HA GLU A 21 8.571 -2.202 6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.263 -3.055 6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.836 -2.146 5.082 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.550 -3.442 3.747 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.990 -4.345 5.184 1.00 0.00 H new ATOM 297 N PHE A 22 7.942 -0.422 3.786 1.00 0.00 N ATOM 298 CA PHE A 22 8.506 0.049 2.491 1.00 0.00 C ATOM 299 C PHE A 22 9.843 0.716 2.779 1.00 0.00 C ATOM 300 O PHE A 22 10.827 0.470 2.108 1.00 0.00 O ATOM 301 CB PHE A 22 7.481 1.010 1.871 1.00 0.00 C ATOM 302 CG PHE A 22 8.006 1.439 0.499 1.00 0.00 C ATOM 303 CD1 PHE A 22 8.845 2.522 0.379 1.00 0.00 C ATOM 304 CD2 PHE A 22 7.649 0.738 -0.631 1.00 0.00 C ATOM 305 CE1 PHE A 22 9.322 2.907 -0.857 1.00 0.00 C ATOM 306 CE2 PHE A 22 8.122 1.117 -1.870 1.00 0.00 C ATOM 307 CZ PHE A 22 8.960 2.203 -1.984 1.00 0.00 C ATOM 0 H PHE A 22 7.052 0.009 4.037 1.00 0.00 H new ATOM 0 HA PHE A 22 8.687 -0.759 1.783 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.511 0.522 1.773 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.336 1.879 2.513 1.00 0.00 H new ATOM 0 HD1 PHE A 22 9.133 3.076 1.260 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.993 -0.116 -0.547 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.979 3.760 -0.941 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.835 0.562 -2.751 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.332 2.502 -2.953 1.00 0.00 H new ATOM 317 N ILE A 23 9.861 1.555 3.781 1.00 0.00 N ATOM 318 CA ILE A 23 11.160 2.214 4.092 1.00 0.00 C ATOM 319 C ILE A 23 12.243 1.102 4.201 1.00 0.00 C ATOM 320 O ILE A 23 13.271 1.102 3.546 1.00 0.00 O ATOM 321 CB ILE A 23 11.031 3.021 5.431 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.057 4.199 5.203 1.00 0.00 C ATOM 323 CG2 ILE A 23 12.425 3.589 5.805 1.00 0.00 C ATOM 324 CD1 ILE A 23 9.770 4.937 6.539 1.00 0.00 C ATOM 0 H ILE A 23 9.069 1.804 4.374 1.00 0.00 H new ATOM 0 HA ILE A 23 11.443 2.918 3.309 1.00 0.00 H new ATOM 0 HB ILE A 23 10.663 2.376 6.229 1.00 0.00 H new ATOM 0 HG12 ILE A 23 10.483 4.895 4.481 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.124 3.829 4.778 1.00 0.00 H new ATOM 0 HG21 ILE A 23 12.351 4.153 6.735 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.130 2.768 5.934 1.00 0.00 H new ATOM 0 HG23 ILE A 23 12.776 4.246 5.009 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.082 5.763 6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 23 9.323 4.242 7.250 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.703 5.325 6.948 1.00 0.00 H new ATOM 336 N ALA A 24 11.937 0.159 5.048 1.00 0.00 N ATOM 337 CA ALA A 24 12.851 -1.006 5.284 1.00 0.00 C ATOM 338 C ALA A 24 13.196 -1.715 3.934 1.00 0.00 C ATOM 339 O ALA A 24 14.356 -1.852 3.590 1.00 0.00 O ATOM 340 CB ALA A 24 12.114 -1.933 6.279 1.00 0.00 C ATOM 0 H ALA A 24 11.078 0.142 5.598 1.00 0.00 H new ATOM 0 HA ALA A 24 13.810 -0.700 5.702 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.733 -2.805 6.491 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.920 -1.392 7.205 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.169 -2.257 5.843 1.00 0.00 H new ATOM 346 N TRP A 25 12.179 -2.142 3.229 1.00 0.00 N ATOM 347 CA TRP A 25 12.280 -2.845 1.897 1.00 0.00 C ATOM 348 C TRP A 25 13.551 -2.489 1.111 1.00 0.00 C ATOM 349 O TRP A 25 14.311 -3.341 0.686 1.00 0.00 O ATOM 350 CB TRP A 25 11.045 -2.477 1.055 1.00 0.00 C ATOM 351 CG TRP A 25 9.959 -3.542 1.058 1.00 0.00 C ATOM 352 CD1 TRP A 25 9.321 -4.031 2.147 1.00 0.00 C ATOM 353 CD2 TRP A 25 9.470 -4.130 -0.047 1.00 0.00 C ATOM 354 NE1 TRP A 25 8.469 -4.897 1.629 1.00 0.00 N ATOM 355 CE2 TRP A 25 8.481 -5.032 0.316 1.00 0.00 C ATOM 356 CE3 TRP A 25 9.811 -3.950 -1.391 1.00 0.00 C ATOM 357 CZ2 TRP A 25 7.823 -5.766 -0.658 1.00 0.00 C ATOM 358 CZ3 TRP A 25 9.148 -4.688 -2.373 1.00 0.00 C ATOM 359 CH2 TRP A 25 8.153 -5.597 -2.007 1.00 0.00 C ATOM 0 H TRP A 25 11.215 -2.025 3.541 1.00 0.00 H new ATOM 0 HA TRP A 25 12.328 -3.915 2.098 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.626 -1.543 1.431 1.00 0.00 H new ATOM 0 HB3 TRP A 25 11.359 -2.295 0.027 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.472 -3.776 3.185 1.00 0.00 H new ATOM 0 HE1 TRP A 25 7.832 -5.436 2.216 1.00 0.00 H new ATOM 0 HE3 TRP A 25 10.581 -3.245 -1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.054 -6.470 -0.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.404 -4.556 -3.414 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.639 -6.169 -2.765 1.00 0.00 H new ATOM 370 N LEU A 26 13.687 -1.204 0.987 1.00 0.00 N ATOM 371 CA LEU A 26 14.821 -0.556 0.269 1.00 0.00 C ATOM 372 C LEU A 26 16.018 -0.219 1.209 1.00 0.00 C ATOM 373 O LEU A 26 17.157 -0.479 0.878 1.00 0.00 O ATOM 374 CB LEU A 26 14.209 0.696 -0.401 1.00 0.00 C ATOM 375 CG LEU A 26 13.105 0.323 -1.426 1.00 0.00 C ATOM 376 CD1 LEU A 26 11.736 0.374 -0.747 1.00 0.00 C ATOM 377 CD2 LEU A 26 13.064 1.368 -2.530 1.00 0.00 C ATOM 0 H LEU A 26 13.020 -0.537 1.376 1.00 0.00 H new ATOM 0 HA LEU A 26 15.262 -1.226 -0.469 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.788 1.348 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.995 1.260 -0.903 1.00 0.00 H new ATOM 0 HG LEU A 26 13.323 -0.671 -1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.962 0.112 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.714 -0.334 0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.554 1.380 -0.370 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.289 1.106 -3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.844 2.345 -2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 26 14.030 1.403 -3.034 1.00 0.00 H new ATOM 389 N VAL A 27 15.782 0.361 2.353 1.00 0.00 N ATOM 390 CA VAL A 27 16.917 0.694 3.296 1.00 0.00 C ATOM 391 C VAL A 27 17.827 -0.545 3.501 1.00 0.00 C ATOM 392 O VAL A 27 19.037 -0.446 3.534 1.00 0.00 O ATOM 393 CB VAL A 27 16.283 1.186 4.632 1.00 0.00 C ATOM 394 CG1 VAL A 27 17.359 1.295 5.726 1.00 0.00 C ATOM 395 CG2 VAL A 27 15.767 2.621 4.427 1.00 0.00 C ATOM 0 H VAL A 27 14.855 0.624 2.687 1.00 0.00 H new ATOM 0 HA VAL A 27 17.553 1.479 2.887 1.00 0.00 H new ATOM 0 HB VAL A 27 15.498 0.485 4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.901 1.640 6.653 1.00 0.00 H new ATOM 0 HG12 VAL A 27 17.814 0.318 5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 27 18.125 2.005 5.414 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.319 2.982 5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 27 16.597 3.270 4.148 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.018 2.629 3.635 1.00 0.00 H new ATOM 405 N LYS A 28 17.215 -1.691 3.618 1.00 0.00 N ATOM 406 CA LYS A 28 17.998 -2.956 3.816 1.00 0.00 C ATOM 407 C LYS A 28 18.401 -3.577 2.441 1.00 0.00 C ATOM 408 O LYS A 28 17.994 -4.669 2.084 1.00 0.00 O ATOM 409 CB LYS A 28 17.096 -3.925 4.667 1.00 0.00 C ATOM 410 CG LYS A 28 15.824 -4.339 3.867 1.00 0.00 C ATOM 411 CD LYS A 28 15.821 -5.889 3.629 1.00 0.00 C ATOM 412 CE LYS A 28 14.877 -6.222 2.481 1.00 0.00 C ATOM 413 NZ LYS A 28 15.567 -5.743 1.246 1.00 0.00 N ATOM 0 H LYS A 28 16.203 -1.812 3.586 1.00 0.00 H new ATOM 0 HA LYS A 28 18.933 -2.765 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.665 -4.814 4.940 1.00 0.00 H new ATOM 0 HB3 LYS A 28 16.804 -3.436 5.596 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.928 -4.045 4.414 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.799 -3.816 2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.829 -6.235 3.398 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.506 -6.407 4.535 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.682 -7.293 2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.914 -5.728 2.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.027 -4.958 0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.524 -5.416 1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.631 -6.522 0.560 1.00 0.00 H new ATOM 427 N GLY A 29 19.182 -2.858 1.680 1.00 0.00 N ATOM 428 CA GLY A 29 19.642 -3.376 0.322 1.00 0.00 C ATOM 429 C GLY A 29 19.417 -2.601 -0.986 1.00 0.00 C ATOM 430 O GLY A 29 19.608 -3.209 -2.018 1.00 0.00 O ATOM 0 H GLY A 29 19.531 -1.931 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.716 -3.544 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.176 -4.352 0.188 1.00 0.00 H new ATOM 434 N ARG A 30 19.024 -1.363 -0.945 1.00 0.00 N ATOM 435 CA ARG A 30 18.813 -0.576 -2.208 1.00 0.00 C ATOM 436 C ARG A 30 19.759 0.659 -2.184 1.00 0.00 C ATOM 437 O ARG A 30 20.002 1.222 -3.235 1.00 0.00 O ATOM 438 CB ARG A 30 17.277 -0.206 -2.260 1.00 0.00 C ATOM 439 CG ARG A 30 16.952 0.794 -3.427 1.00 0.00 C ATOM 440 CD ARG A 30 16.743 2.242 -2.909 1.00 0.00 C ATOM 441 NE ARG A 30 17.917 2.516 -2.014 1.00 0.00 N ATOM 442 CZ ARG A 30 17.840 2.787 -0.793 1.00 0.00 C ATOM 443 NH1 ARG A 30 17.501 3.936 -0.477 1.00 0.00 N ATOM 444 NH2 ARG A 30 18.110 1.883 0.012 1.00 0.00 N ATOM 445 OXT ARG A 30 20.200 1.021 -1.106 1.00 0.00 O ATOM 0 H ARG A 30 18.835 -0.848 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 30 19.059 -1.131 -3.113 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.689 -1.115 -2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 30 16.978 0.236 -1.310 1.00 0.00 H new ATOM 0 HG2 ARG A 30 17.766 0.782 -4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 30 16.055 0.463 -3.949 1.00 0.00 H new ATOM 0 HD2 ARG A 30 16.703 2.953 -3.734 1.00 0.00 H new ATOM 0 HD3 ARG A 30 15.803 2.333 -2.364 1.00 0.00 H new ATOM 0 HE ARG A 30 18.847 2.479 -2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.296 4.624 -1.201 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.427 4.194 0.507 1.00 0.00 H new ATOM 0 HH21 ARG A 30 18.382 0.961 -0.329 1.00 0.00 H new ATOM 0 HH22 ARG A 30 18.060 2.062 1.015 1.00 0.00 H new TER 459 ARG A 30