USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 VAL N :NH3+ -149:sc= -0.307 (180deg=-0.797) USER MOD Single : A 2 SER OG : rot 60:sc= 0.832 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 11 SER OG : rot 65:sc= 0.327 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0188 USER MOD Single : A 13 GLN : amide:sc= -0.183 X(o=-0.18,f=-0.25) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.338 X(o=-0.34,f=-0.34) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 142:sc= 0.343 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.806 -0.020 -0.040 1.00 1.00 N ATOM 2 CA VAL A 1 1.624 -0.287 -1.264 1.00 1.00 C ATOM 3 C VAL A 1 3.114 -0.110 -0.940 1.00 1.00 C ATOM 4 O VAL A 1 3.481 0.614 -0.038 1.00 1.00 O ATOM 5 CB VAL A 1 1.227 0.676 -2.391 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.290 0.735 -2.522 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.763 2.080 -2.086 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.055 -0.603 -0.064 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.361 -0.257 0.807 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.543 0.986 -0.011 1.00 1.00 H new ATOM 0 HA VAL A 1 1.440 -1.310 -1.591 1.00 1.00 H new ATOM 0 HB VAL A 1 1.655 0.315 -3.326 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.559 1.421 -3.325 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.674 -0.259 -2.750 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.723 1.085 -1.585 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.479 2.760 -2.889 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.342 2.434 -1.145 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.850 2.045 -2.007 1.00 1.00 H new ATOM 19 N SER A 2 3.976 -0.772 -1.679 1.00 1.00 N ATOM 20 CA SER A 2 5.440 -0.642 -1.426 1.00 1.00 C ATOM 21 C SER A 2 5.966 0.622 -2.092 1.00 1.00 C ATOM 22 O SER A 2 5.609 0.944 -3.214 1.00 1.00 O ATOM 23 CB SER A 2 6.191 -1.851 -2.003 1.00 1.00 C ATOM 24 OG SER A 2 7.531 -1.471 -2.339 1.00 1.00 O ATOM 0 H SER A 2 3.724 -1.396 -2.446 1.00 1.00 H new ATOM 0 HA SER A 2 5.601 -0.594 -0.349 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.204 -2.664 -1.277 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.675 -2.223 -2.888 1.00 1.00 H new ATOM 0 HG SER A 2 7.993 -1.154 -1.535 1.00 1.00 H new ATOM 30 N CYS A 3 6.847 1.316 -1.421 1.00 1.00 N ATOM 31 CA CYS A 3 7.447 2.531 -2.011 1.00 1.00 C ATOM 32 C CYS A 3 8.894 2.211 -2.408 1.00 1.00 C ATOM 33 O CYS A 3 9.763 3.066 -2.389 1.00 1.00 O ATOM 34 CB CYS A 3 7.401 3.679 -0.995 1.00 1.00 C ATOM 35 SG CYS A 3 5.673 4.130 -0.684 1.00 1.00 S ATOM 0 H CYS A 3 7.174 1.085 -0.483 1.00 1.00 H new ATOM 0 HA CYS A 3 6.889 2.841 -2.894 1.00 1.00 H new ATOM 0 HB2 CYS A 3 7.884 3.377 -0.065 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.951 4.540 -1.375 1.00 1.00 H new ATOM 40 N GLU A 4 9.146 0.973 -2.779 1.00 1.00 N ATOM 41 CA GLU A 4 10.514 0.559 -3.189 1.00 1.00 C ATOM 42 C GLU A 4 10.435 -0.222 -4.501 1.00 1.00 C ATOM 43 O GLU A 4 11.098 0.099 -5.467 1.00 1.00 O ATOM 44 CB GLU A 4 11.144 -0.303 -2.096 1.00 1.00 C ATOM 45 CG GLU A 4 12.105 0.537 -1.256 1.00 1.00 C ATOM 46 CD GLU A 4 13.411 0.760 -2.027 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.304 -0.055 -1.890 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.496 1.746 -2.741 1.00 1.00 O ATOM 0 H GLU A 4 8.448 0.230 -2.812 1.00 1.00 H new ATOM 0 HA GLU A 4 11.135 1.443 -3.337 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.366 -0.725 -1.460 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.678 -1.141 -2.545 1.00 1.00 H new ATOM 0 HG2 GLU A 4 11.647 1.496 -1.013 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.311 0.034 -0.311 1.00 1.00 H new ATOM 55 N ASP A 5 9.621 -1.251 -4.542 1.00 1.00 N ATOM 56 CA ASP A 5 9.482 -2.066 -5.791 1.00 1.00 C ATOM 57 C ASP A 5 8.782 -1.237 -6.878 1.00 1.00 C ATOM 58 O ASP A 5 9.155 -1.287 -8.036 1.00 1.00 O ATOM 59 CB ASP A 5 8.652 -3.321 -5.494 1.00 1.00 C ATOM 60 CG ASP A 5 9.377 -4.189 -4.457 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.195 -5.000 -4.862 1.00 1.00 O ATOM 62 OD2 ASP A 5 9.100 -4.029 -3.280 1.00 1.00 O ATOM 0 H ASP A 5 9.045 -1.562 -3.760 1.00 1.00 H new ATOM 0 HA ASP A 5 10.472 -2.357 -6.141 1.00 1.00 H new ATOM 0 HB2 ASP A 5 7.668 -3.038 -5.121 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.494 -3.889 -6.411 1.00 1.00 H new ATOM 67 N CYS A 6 7.772 -0.478 -6.509 1.00 1.00 N ATOM 68 CA CYS A 6 7.038 0.353 -7.511 1.00 1.00 C ATOM 69 C CYS A 6 7.997 1.352 -8.189 1.00 1.00 C ATOM 70 O CYS A 6 8.040 1.409 -9.405 1.00 1.00 O ATOM 71 CB CYS A 6 5.901 1.113 -6.816 1.00 1.00 C ATOM 72 SG CYS A 6 5.290 2.419 -7.909 1.00 1.00 S ATOM 0 H CYS A 6 7.427 -0.401 -5.552 1.00 1.00 H new ATOM 0 HA CYS A 6 6.622 -0.303 -8.275 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.092 0.427 -6.564 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.257 1.544 -5.880 1.00 1.00 H new ATOM 77 N PRO A 7 8.747 2.105 -7.399 1.00 1.00 N ATOM 78 CA PRO A 7 9.711 3.092 -7.932 1.00 1.00 C ATOM 79 C PRO A 7 10.911 2.390 -8.585 1.00 1.00 C ATOM 80 O PRO A 7 11.460 2.883 -9.554 1.00 1.00 O ATOM 81 CB PRO A 7 10.122 3.910 -6.705 1.00 1.00 C ATOM 82 CG PRO A 7 9.809 3.031 -5.476 1.00 1.00 C ATOM 83 CD PRO A 7 8.716 2.042 -5.919 1.00 1.00 C ATOM 0 HA PRO A 7 9.288 3.720 -8.716 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.182 4.163 -6.743 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.572 4.850 -6.662 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.700 2.501 -5.140 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.466 3.640 -4.640 1.00 1.00 H new ATOM 0 HD2 PRO A 7 8.921 1.034 -5.559 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.739 2.327 -5.529 1.00 1.00 H new ATOM 91 N GLU A 8 11.309 1.238 -8.085 1.00 1.00 N ATOM 92 CA GLU A 8 12.457 0.511 -8.712 1.00 1.00 C ATOM 93 C GLU A 8 12.059 0.114 -10.132 1.00 1.00 C ATOM 94 O GLU A 8 12.795 0.328 -11.082 1.00 1.00 O ATOM 95 CB GLU A 8 12.803 -0.735 -7.901 1.00 1.00 C ATOM 96 CG GLU A 8 14.158 -0.540 -7.208 1.00 1.00 C ATOM 97 CD GLU A 8 13.949 0.078 -5.825 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.856 1.294 -5.754 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.885 -0.658 -4.860 1.00 1.00 O ATOM 0 H GLU A 8 10.890 0.777 -7.277 1.00 1.00 H new ATOM 0 HA GLU A 8 13.334 1.158 -8.734 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.028 -0.925 -7.159 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.839 -1.607 -8.554 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.670 -1.498 -7.115 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.796 0.105 -7.812 1.00 1.00 H new ATOM 106 N HIS A 9 10.878 -0.420 -10.282 1.00 1.00 N ATOM 107 CA HIS A 9 10.391 -0.801 -11.638 1.00 1.00 C ATOM 108 C HIS A 9 10.142 0.469 -12.443 1.00 1.00 C ATOM 109 O HIS A 9 10.224 0.472 -13.657 1.00 1.00 O ATOM 110 CB HIS A 9 9.096 -1.612 -11.524 1.00 1.00 C ATOM 111 CG HIS A 9 8.970 -2.527 -12.714 1.00 1.00 C ATOM 112 ND1 HIS A 9 8.538 -2.077 -13.951 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.224 -3.868 -12.870 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.541 -3.128 -14.788 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.950 -4.245 -14.182 1.00 1.00 N ATOM 0 H HIS A 9 10.227 -0.610 -9.520 1.00 1.00 H new ATOM 0 HA HIS A 9 11.139 -1.415 -12.139 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.099 -2.194 -10.603 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.238 -0.942 -11.475 1.00 1.00 H new ATOM 0 HD2 HIS A 9 9.581 -4.529 -12.094 1.00 1.00 H new ATOM 0 HE1 HIS A 9 8.248 -3.075 -15.826 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.042 -5.174 -14.592 1.00 1.00 H new ATOM 123 N CYS A 10 9.878 1.563 -11.765 1.00 1.00 N ATOM 124 CA CYS A 10 9.671 2.858 -12.472 1.00 1.00 C ATOM 125 C CYS A 10 11.032 3.306 -13.019 1.00 1.00 C ATOM 126 O CYS A 10 11.123 3.889 -14.083 1.00 1.00 O ATOM 127 CB CYS A 10 9.136 3.903 -11.483 1.00 1.00 C ATOM 128 SG CYS A 10 7.719 4.769 -12.204 1.00 1.00 S ATOM 0 H CYS A 10 9.798 1.609 -10.749 1.00 1.00 H new ATOM 0 HA CYS A 10 8.950 2.748 -13.282 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.841 3.418 -10.553 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.921 4.617 -11.235 1.00 1.00 H new ATOM 133 N SER A 11 12.094 3.003 -12.299 1.00 1.00 N ATOM 134 CA SER A 11 13.467 3.380 -12.760 1.00 1.00 C ATOM 135 C SER A 11 13.807 2.595 -14.032 1.00 1.00 C ATOM 136 O SER A 11 14.570 3.055 -14.864 1.00 1.00 O ATOM 137 CB SER A 11 14.487 3.049 -11.665 1.00 1.00 C ATOM 138 OG SER A 11 14.211 3.833 -10.511 1.00 1.00 O ATOM 0 H SER A 11 12.063 2.508 -11.408 1.00 1.00 H new ATOM 0 HA SER A 11 13.500 4.449 -12.970 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.440 1.988 -11.418 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.498 3.249 -12.021 1.00 1.00 H new ATOM 0 HG SER A 11 13.343 3.572 -10.138 1.00 1.00 H new ATOM 144 N THR A 12 13.241 1.413 -14.179 1.00 1.00 N ATOM 145 CA THR A 12 13.501 0.566 -15.392 1.00 1.00 C ATOM 146 C THR A 12 13.452 1.424 -16.666 1.00 1.00 C ATOM 147 O THR A 12 14.260 1.256 -17.561 1.00 1.00 O ATOM 148 CB THR A 12 12.424 -0.518 -15.481 1.00 1.00 C ATOM 149 OG1 THR A 12 12.440 -1.298 -14.293 1.00 1.00 O ATOM 150 CG2 THR A 12 12.700 -1.421 -16.687 1.00 1.00 C ATOM 0 H THR A 12 12.603 0.997 -13.501 1.00 1.00 H new ATOM 0 HA THR A 12 14.490 0.115 -15.305 1.00 1.00 H new ATOM 0 HB THR A 12 11.447 -0.049 -15.597 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.750 -1.992 -14.348 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.932 -2.192 -16.748 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.688 -0.824 -17.599 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.677 -1.891 -16.574 1.00 1.00 H new ATOM 158 N GLN A 13 12.511 2.341 -16.752 1.00 1.00 N ATOM 159 CA GLN A 13 12.409 3.212 -17.964 1.00 1.00 C ATOM 160 C GLN A 13 12.442 4.689 -17.541 1.00 1.00 C ATOM 161 O GLN A 13 11.669 5.497 -18.026 1.00 1.00 O ATOM 162 CB GLN A 13 11.100 2.899 -18.708 1.00 1.00 C ATOM 163 CG GLN A 13 9.903 3.062 -17.761 1.00 1.00 C ATOM 164 CD GLN A 13 8.774 3.805 -18.480 1.00 1.00 C ATOM 165 OE1 GLN A 13 7.841 3.194 -18.961 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.819 5.107 -18.574 1.00 1.00 N ATOM 0 H GLN A 13 11.811 2.521 -16.032 1.00 1.00 H new ATOM 0 HA GLN A 13 13.251 3.018 -18.629 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.990 3.566 -19.563 1.00 1.00 H new ATOM 0 HB3 GLN A 13 11.129 1.882 -19.098 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.554 2.084 -17.429 1.00 1.00 H new ATOM 0 HG3 GLN A 13 10.204 3.613 -16.870 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.602 5.621 -18.170 1.00 1.00 H new ATOM 0 HE22 GLN A 13 8.071 5.610 -19.051 1.00 1.00 H new ATOM 175 N LYS A 14 13.334 5.034 -16.626 1.00 1.00 N ATOM 176 CA LYS A 14 13.449 6.449 -16.126 1.00 1.00 C ATOM 177 C LYS A 14 12.049 7.039 -15.874 1.00 1.00 C ATOM 178 O LYS A 14 11.797 8.206 -16.115 1.00 1.00 O ATOM 179 CB LYS A 14 14.243 7.309 -17.130 1.00 1.00 C ATOM 180 CG LYS A 14 13.490 7.438 -18.458 1.00 1.00 C ATOM 181 CD LYS A 14 14.090 8.584 -19.279 1.00 1.00 C ATOM 182 CE LYS A 14 15.237 8.049 -20.143 1.00 1.00 C ATOM 183 NZ LYS A 14 15.999 9.193 -20.721 1.00 1.00 N ATOM 0 H LYS A 14 13.994 4.383 -16.201 1.00 1.00 H new ATOM 0 HA LYS A 14 13.992 6.448 -15.181 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.417 8.299 -16.709 1.00 1.00 H new ATOM 0 HB3 LYS A 14 15.221 6.861 -17.304 1.00 1.00 H new ATOM 0 HG2 LYS A 14 13.555 6.504 -19.017 1.00 1.00 H new ATOM 0 HG3 LYS A 14 12.433 7.625 -18.272 1.00 1.00 H new ATOM 0 HD2 LYS A 14 13.324 9.033 -19.911 1.00 1.00 H new ATOM 0 HD3 LYS A 14 14.455 9.368 -18.616 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.898 7.424 -19.542 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.843 7.420 -20.941 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 16.778 8.831 -21.308 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.364 9.772 -21.307 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 16.387 9.776 -19.952 1.00 1.00 H new ATOM 197 N ALA A 15 11.147 6.224 -15.378 1.00 1.00 N ATOM 198 CA ALA A 15 9.759 6.694 -15.089 1.00 1.00 C ATOM 199 C ALA A 15 9.729 7.398 -13.725 1.00 1.00 C ATOM 200 O ALA A 15 10.585 7.179 -12.885 1.00 1.00 O ATOM 201 CB ALA A 15 8.815 5.487 -15.072 1.00 1.00 C ATOM 0 H ALA A 15 11.318 5.242 -15.160 1.00 1.00 H new ATOM 0 HA ALA A 15 9.439 7.396 -15.859 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.799 5.822 -14.862 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.840 4.992 -16.043 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.133 4.787 -14.300 1.00 1.00 H new ATOM 207 N GLN A 16 8.753 8.246 -13.506 1.00 1.00 N ATOM 208 CA GLN A 16 8.664 8.981 -12.205 1.00 1.00 C ATOM 209 C GLN A 16 7.746 8.225 -11.235 1.00 1.00 C ATOM 210 O GLN A 16 6.610 7.924 -11.552 1.00 1.00 O ATOM 211 CB GLN A 16 8.101 10.386 -12.449 1.00 1.00 C ATOM 212 CG GLN A 16 9.221 11.315 -12.925 1.00 1.00 C ATOM 213 CD GLN A 16 9.507 11.065 -14.411 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.525 10.500 -14.758 1.00 1.00 O ATOM 215 NE2 GLN A 16 8.646 11.463 -15.308 1.00 1.00 N ATOM 0 H GLN A 16 8.013 8.461 -14.174 1.00 1.00 H new ATOM 0 HA GLN A 16 9.660 9.055 -11.769 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.307 10.346 -13.195 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.658 10.775 -11.532 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.934 12.355 -12.771 1.00 1.00 H new ATOM 0 HG3 GLN A 16 10.123 11.143 -12.338 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.791 11.938 -15.019 1.00 1.00 H new ATOM 0 HE22 GLN A 16 8.829 11.299 -16.298 1.00 1.00 H new ATOM 224 N ALA A 17 8.238 7.923 -10.055 1.00 1.00 N ATOM 225 CA ALA A 17 7.416 7.199 -9.048 1.00 1.00 C ATOM 226 C ALA A 17 7.151 8.123 -7.854 1.00 1.00 C ATOM 227 O ALA A 17 8.071 8.583 -7.199 1.00 1.00 O ATOM 228 CB ALA A 17 8.161 5.948 -8.577 1.00 1.00 C ATOM 0 H ALA A 17 9.184 8.152 -9.750 1.00 1.00 H new ATOM 0 HA ALA A 17 6.468 6.902 -9.496 1.00 1.00 H new ATOM 0 HB1 ALA A 17 7.556 5.420 -7.840 1.00 1.00 H new ATOM 0 HB2 ALA A 17 8.348 5.294 -9.428 1.00 1.00 H new ATOM 0 HB3 ALA A 17 9.111 6.238 -8.127 1.00 1.00 H new ATOM 234 N LYS A 18 5.899 8.410 -7.575 1.00 1.00 N ATOM 235 CA LYS A 18 5.565 9.312 -6.442 1.00 1.00 C ATOM 236 C LYS A 18 4.882 8.524 -5.314 1.00 1.00 C ATOM 237 O LYS A 18 3.680 8.326 -5.321 1.00 1.00 O ATOM 238 CB LYS A 18 4.633 10.425 -6.938 1.00 1.00 C ATOM 239 CG LYS A 18 4.538 11.529 -5.879 1.00 1.00 C ATOM 240 CD LYS A 18 3.202 12.261 -6.019 1.00 1.00 C ATOM 241 CE LYS A 18 3.366 13.457 -6.963 1.00 1.00 C ATOM 242 NZ LYS A 18 3.749 14.666 -6.177 1.00 1.00 N ATOM 0 H LYS A 18 5.095 8.052 -8.091 1.00 1.00 H new ATOM 0 HA LYS A 18 6.484 9.750 -6.052 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.009 10.837 -7.874 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.643 10.019 -7.144 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.625 11.098 -4.881 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.363 12.231 -5.996 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.443 11.581 -6.406 1.00 1.00 H new ATOM 0 HD3 LYS A 18 2.858 12.601 -5.042 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.128 13.241 -7.711 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.435 13.640 -7.500 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 3.860 15.477 -6.819 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 3.007 14.876 -5.479 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 4.648 14.489 -5.684 1.00 1.00 H new ATOM 256 N CYS A 19 5.644 8.086 -4.336 1.00 1.00 N ATOM 257 CA CYS A 19 5.050 7.328 -3.189 1.00 1.00 C ATOM 258 C CYS A 19 4.410 8.336 -2.225 1.00 1.00 C ATOM 259 O CYS A 19 5.090 8.988 -1.449 1.00 1.00 O ATOM 260 CB CYS A 19 6.154 6.530 -2.478 1.00 1.00 C ATOM 261 SG CYS A 19 5.648 6.147 -0.780 1.00 1.00 S ATOM 0 H CYS A 19 6.654 8.222 -4.285 1.00 1.00 H new ATOM 0 HA CYS A 19 4.292 6.629 -3.542 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.356 5.608 -3.023 1.00 1.00 H new ATOM 0 HB3 CYS A 19 7.081 7.104 -2.469 1.00 1.00 H new ATOM 266 N ASP A 20 3.107 8.486 -2.287 1.00 1.00 N ATOM 267 CA ASP A 20 2.410 9.465 -1.398 1.00 1.00 C ATOM 268 C ASP A 20 1.042 8.916 -0.974 1.00 1.00 C ATOM 269 O ASP A 20 0.406 8.180 -1.708 1.00 1.00 O ATOM 270 CB ASP A 20 2.225 10.791 -2.154 1.00 1.00 C ATOM 271 CG ASP A 20 1.200 10.616 -3.285 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.567 10.077 -4.317 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.066 11.026 -3.098 1.00 1.00 O ATOM 0 H ASP A 20 2.496 7.969 -2.919 1.00 1.00 H new ATOM 0 HA ASP A 20 3.012 9.631 -0.505 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.890 11.567 -1.466 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.179 11.120 -2.565 1.00 1.00 H new ATOM 278 N ASN A 21 0.589 9.276 0.201 1.00 1.00 N ATOM 279 CA ASN A 21 -0.731 8.789 0.699 1.00 1.00 C ATOM 280 C ASN A 21 -0.785 7.256 0.594 1.00 1.00 C ATOM 281 O ASN A 21 -1.802 6.681 0.238 1.00 1.00 O ATOM 282 CB ASN A 21 -1.850 9.415 -0.141 1.00 1.00 C ATOM 283 CG ASN A 21 -2.987 9.877 0.769 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.047 11.030 1.144 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.898 9.020 1.144 1.00 1.00 N ATOM 0 H ASN A 21 1.085 9.894 0.843 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.862 9.077 1.742 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.461 10.260 -0.709 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.223 8.690 -0.864 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.660 9.319 1.752 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.847 8.051 0.829 1.00 1.00 H new ATOM 292 N ASP A 22 0.305 6.594 0.893 1.00 1.00 N ATOM 293 CA ASP A 22 0.351 5.102 0.805 1.00 1.00 C ATOM 294 C ASP A 22 0.059 4.664 -0.634 1.00 1.00 C ATOM 295 O ASP A 22 -0.532 3.629 -0.869 1.00 1.00 O ATOM 296 CB ASP A 22 -0.680 4.495 1.762 1.00 1.00 C ATOM 297 CG ASP A 22 -0.200 3.122 2.246 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.568 3.084 3.190 1.00 1.00 O ATOM 299 OD2 ASP A 22 -0.611 2.131 1.666 1.00 1.00 O ATOM 0 H ASP A 22 1.175 7.030 1.198 1.00 1.00 H new ATOM 0 HA ASP A 22 1.343 4.752 1.089 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.832 5.158 2.614 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.642 4.397 1.259 1.00 1.00 H new ATOM 304 N LYS A 23 0.484 5.447 -1.606 1.00 1.00 N ATOM 305 CA LYS A 23 0.237 5.080 -3.033 1.00 1.00 C ATOM 306 C LYS A 23 1.421 5.544 -3.899 1.00 1.00 C ATOM 307 O LYS A 23 1.767 6.712 -3.925 1.00 1.00 O ATOM 308 CB LYS A 23 -1.085 5.707 -3.506 1.00 1.00 C ATOM 309 CG LYS A 23 -0.846 6.991 -4.315 1.00 1.00 C ATOM 310 CD LYS A 23 -2.186 7.662 -4.625 1.00 1.00 C ATOM 311 CE LYS A 23 -2.522 8.676 -3.526 1.00 1.00 C ATOM 312 NZ LYS A 23 -2.628 10.040 -4.118 1.00 1.00 N ATOM 0 H LYS A 23 0.990 6.322 -1.467 1.00 1.00 H new ATOM 0 HA LYS A 23 0.152 3.998 -3.129 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.631 4.988 -4.117 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.711 5.932 -2.642 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -0.208 7.673 -3.753 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -0.323 6.756 -5.242 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.138 8.162 -5.592 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.973 6.911 -4.693 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.460 8.405 -3.042 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.750 8.662 -2.756 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.402 10.560 -3.657 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.734 10.551 -3.974 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.823 9.962 -5.137 1.00 1.00 H new ATOM 326 N CYS A 24 2.048 4.627 -4.593 1.00 1.00 N ATOM 327 CA CYS A 24 3.212 4.992 -5.455 1.00 1.00 C ATOM 328 C CYS A 24 2.719 5.284 -6.875 1.00 1.00 C ATOM 329 O CYS A 24 2.214 4.412 -7.563 1.00 1.00 O ATOM 330 CB CYS A 24 4.214 3.831 -5.474 1.00 1.00 C ATOM 331 SG CYS A 24 5.425 4.094 -6.791 1.00 1.00 S ATOM 0 H CYS A 24 1.802 3.637 -4.599 1.00 1.00 H new ATOM 0 HA CYS A 24 3.703 5.880 -5.058 1.00 1.00 H new ATOM 0 HB2 CYS A 24 4.719 3.758 -4.511 1.00 1.00 H new ATOM 0 HB3 CYS A 24 3.690 2.888 -5.631 1.00 1.00 H new ATOM 336 N VAL A 25 2.863 6.512 -7.313 1.00 1.00 N ATOM 337 CA VAL A 25 2.410 6.894 -8.683 1.00 1.00 C ATOM 338 C VAL A 25 3.564 6.679 -9.672 1.00 1.00 C ATOM 339 O VAL A 25 4.376 7.559 -9.893 1.00 1.00 O ATOM 340 CB VAL A 25 1.982 8.371 -8.688 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.285 8.703 -10.008 1.00 1.00 C ATOM 342 CG2 VAL A 25 1.015 8.634 -7.527 1.00 1.00 C ATOM 0 H VAL A 25 3.279 7.271 -6.773 1.00 1.00 H new ATOM 0 HA VAL A 25 1.561 6.277 -8.978 1.00 1.00 H new ATOM 0 HB VAL A 25 2.867 8.997 -8.575 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.984 9.750 -10.007 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.970 8.523 -10.836 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.404 8.072 -10.123 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.714 9.682 -7.534 1.00 1.00 H new ATOM 0 HG22 VAL A 25 0.133 8.003 -7.638 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.509 8.405 -6.583 1.00 1.00 H new ATOM 352 N CYS A 26 3.644 5.508 -10.263 1.00 1.00 N ATOM 353 CA CYS A 26 4.738 5.219 -11.232 1.00 1.00 C ATOM 354 C CYS A 26 4.304 5.667 -12.635 1.00 1.00 C ATOM 355 O CYS A 26 3.844 4.878 -13.443 1.00 1.00 O ATOM 356 CB CYS A 26 5.045 3.712 -11.225 1.00 1.00 C ATOM 357 SG CYS A 26 6.321 3.333 -12.456 1.00 1.00 S ATOM 0 H CYS A 26 2.991 4.739 -10.111 1.00 1.00 H new ATOM 0 HA CYS A 26 5.638 5.763 -10.947 1.00 1.00 H new ATOM 0 HB2 CYS A 26 5.381 3.406 -10.234 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.139 3.147 -11.443 1.00 1.00 H new ATOM 362 N GLU A 27 4.447 6.940 -12.925 1.00 1.00 N ATOM 363 CA GLU A 27 4.052 7.465 -14.271 1.00 1.00 C ATOM 364 C GLU A 27 5.245 7.359 -15.234 1.00 1.00 C ATOM 365 O GLU A 27 6.379 7.555 -14.838 1.00 1.00 O ATOM 366 CB GLU A 27 3.610 8.931 -14.145 1.00 1.00 C ATOM 367 CG GLU A 27 4.772 9.797 -13.635 1.00 1.00 C ATOM 368 CD GLU A 27 4.339 10.555 -12.375 1.00 1.00 C ATOM 369 OE1 GLU A 27 3.760 11.620 -12.518 1.00 1.00 O ATOM 370 OE2 GLU A 27 4.596 10.057 -11.290 1.00 1.00 O ATOM 0 H GLU A 27 4.822 7.640 -12.284 1.00 1.00 H new ATOM 0 HA GLU A 27 3.222 6.875 -14.661 1.00 1.00 H new ATOM 0 HB2 GLU A 27 3.270 9.300 -15.113 1.00 1.00 H new ATOM 0 HB3 GLU A 27 2.765 9.005 -13.461 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.636 9.170 -13.415 1.00 1.00 H new ATOM 0 HG3 GLU A 27 5.079 10.502 -14.408 1.00 1.00 H new