USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 Set 1.1: A 12 CYS SG : rot -112:sc= 0.554 USER MOD Set 1.2: A 30 CYS SG : rot -67:sc= -3.5! USER MOD Single : A 4 GLN : amide:sc= -0.0481 X(o=-0.048,f=-0.51) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.76 USER MOD Single : A 11 THR OG1 : rot 89:sc= 1.24 USER MOD Single : A 13 HIS : no HD1:sc= -3.57 K(o=-3.6,f=-0.062) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.336 X(o=-0.34,f=-0.39) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 0.186 (180deg=0.186) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 1.700 -2.629 -6.348 1.00 10.00 N ATOM 31 CA ALA A 3 2.516 -3.139 -7.448 1.00 10.00 C ATOM 32 C ALA A 3 2.051 -4.531 -7.831 1.00 10.00 C ATOM 33 O ALA A 3 1.039 -4.650 -8.502 1.00 10.00 O ATOM 34 CB ALA A 3 3.994 -3.146 -7.033 1.00 10.00 C ATOM 0 HA ALA A 3 2.406 -2.492 -8.318 1.00 10.00 H new ATOM 0 HB1 ALA A 3 4.601 -3.527 -7.855 1.00 10.00 H new ATOM 0 HB2 ALA A 3 4.308 -2.131 -6.790 1.00 10.00 H new ATOM 0 HB3 ALA A 3 4.124 -3.785 -6.160 1.00 10.00 H new ATOM 40 N GLN A 4 2.690 -5.571 -7.286 1.00 10.00 N ATOM 41 CA GLN A 4 2.329 -6.966 -7.530 1.00 10.00 C ATOM 42 C GLN A 4 0.855 -7.231 -7.216 1.00 10.00 C ATOM 43 O GLN A 4 0.236 -8.128 -7.768 1.00 10.00 O ATOM 44 CB GLN A 4 3.207 -7.881 -6.668 1.00 10.00 C ATOM 45 CG GLN A 4 4.680 -7.833 -7.104 1.00 10.00 C ATOM 46 CD GLN A 4 5.067 -8.987 -8.019 1.00 10.00 C ATOM 47 OE1 GLN A 4 4.675 -10.128 -7.850 1.00 10.00 O ATOM 48 NE2 GLN A 4 5.889 -8.715 -9.004 1.00 10.00 N ATOM 0 H GLN A 4 3.484 -5.463 -6.654 1.00 10.00 H new ATOM 0 HA GLN A 4 2.492 -7.175 -8.587 1.00 10.00 H new ATOM 0 HB2 GLN A 4 3.127 -7.582 -5.623 1.00 10.00 H new ATOM 0 HB3 GLN A 4 2.841 -8.905 -6.736 1.00 10.00 H new ATOM 0 HG2 GLN A 4 4.871 -6.890 -7.617 1.00 10.00 H new ATOM 0 HG3 GLN A 4 5.316 -7.849 -6.219 1.00 10.00 H new ATOM 0 HE21 GLN A 4 6.217 -7.760 -9.145 1.00 10.00 H new ATOM 0 HE22 GLN A 4 6.200 -9.459 -9.629 1.00 10.00 H new ATOM 57 N PHE A 5 0.278 -6.401 -6.347 1.00 10.00 N ATOM 58 CA PHE A 5 -1.125 -6.424 -5.999 1.00 10.00 C ATOM 59 C PHE A 5 -1.948 -5.517 -6.893 1.00 10.00 C ATOM 60 O PHE A 5 -2.995 -5.924 -7.360 1.00 10.00 O ATOM 61 CB PHE A 5 -1.236 -5.913 -4.575 1.00 10.00 C ATOM 62 CG PHE A 5 -2.599 -6.144 -3.983 1.00 10.00 C ATOM 63 CD1 PHE A 5 -3.655 -5.245 -4.234 1.00 10.00 C ATOM 64 CD2 PHE A 5 -2.806 -7.270 -3.174 1.00 10.00 C ATOM 65 CE1 PHE A 5 -4.921 -5.479 -3.673 1.00 10.00 C ATOM 66 CE2 PHE A 5 -4.061 -7.470 -2.583 1.00 10.00 C ATOM 67 CZ PHE A 5 -5.127 -6.599 -2.854 1.00 10.00 C ATOM 0 H PHE A 5 0.799 -5.675 -5.856 1.00 10.00 H new ATOM 0 HA PHE A 5 -1.504 -7.440 -6.115 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -0.487 -6.407 -3.956 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -1.012 -4.846 -4.557 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -3.491 -4.378 -4.857 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -2.006 -7.976 -3.008 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -5.735 -4.798 -3.872 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -4.209 -8.303 -1.912 1.00 10.00 H new ATOM 0 HZ PHE A 5 -6.103 -6.790 -2.433 1.00 10.00 H new ATOM 77 N LYS A 6 -1.480 -4.292 -7.163 1.00 10.00 N ATOM 78 CA LYS A 6 -2.160 -3.362 -8.061 1.00 10.00 C ATOM 79 C LYS A 6 -2.307 -3.951 -9.457 1.00 10.00 C ATOM 80 O LYS A 6 -3.265 -3.647 -10.143 1.00 10.00 O ATOM 81 CB LYS A 6 -1.414 -2.023 -8.096 1.00 10.00 C ATOM 82 CG LYS A 6 -2.368 -0.886 -8.492 1.00 10.00 C ATOM 83 CD LYS A 6 -1.592 0.393 -8.822 1.00 10.00 C ATOM 84 CE LYS A 6 -2.378 1.255 -9.813 1.00 10.00 C ATOM 85 NZ LYS A 6 -1.482 2.223 -10.486 1.00 10.00 N ATOM 0 H LYS A 6 -0.618 -3.921 -6.763 1.00 10.00 H new ATOM 0 HA LYS A 6 -3.165 -3.185 -7.679 1.00 10.00 H new ATOM 0 HB2 LYS A 6 -0.979 -1.817 -7.118 1.00 10.00 H new ATOM 0 HB3 LYS A 6 -0.589 -2.078 -8.807 1.00 10.00 H new ATOM 0 HG2 LYS A 6 -2.961 -1.188 -9.355 1.00 10.00 H new ATOM 0 HG3 LYS A 6 -3.066 -0.692 -7.678 1.00 10.00 H new ATOM 0 HD2 LYS A 6 -1.404 0.958 -7.909 1.00 10.00 H new ATOM 0 HD3 LYS A 6 -0.620 0.137 -9.244 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -2.858 0.618 -10.556 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -3.171 1.789 -9.290 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 -2.033 2.799 -11.154 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 -1.043 2.842 -9.775 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 -0.740 1.708 -11.002 1.00 10.00 H new ATOM 99 N GLU A 7 -1.401 -4.839 -9.843 1.00 10.00 N ATOM 100 CA GLU A 7 -1.470 -5.549 -11.097 1.00 10.00 C ATOM 101 C GLU A 7 -2.439 -6.700 -11.009 1.00 10.00 C ATOM 102 O GLU A 7 -3.126 -6.936 -11.981 1.00 10.00 O ATOM 103 CB GLU A 7 -0.093 -6.070 -11.520 1.00 10.00 C ATOM 104 CG GLU A 7 0.400 -5.324 -12.761 1.00 10.00 C ATOM 105 CD GLU A 7 1.766 -5.855 -13.207 1.00 10.00 C ATOM 106 OE1 GLU A 7 2.655 -5.977 -12.330 1.00 10.00 O ATOM 107 OE2 GLU A 7 1.903 -6.116 -14.421 1.00 10.00 O ATOM 0 H GLU A 7 -0.587 -5.085 -9.279 1.00 10.00 H new ATOM 0 HA GLU A 7 -1.821 -4.843 -11.849 1.00 10.00 H new ATOM 0 HB2 GLU A 7 0.618 -5.941 -10.704 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -0.149 -7.138 -11.728 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -0.321 -5.438 -13.570 1.00 10.00 H new ATOM 0 HG3 GLU A 7 0.472 -4.258 -12.546 1.00 10.00 H new ATOM 114 N CYS A 8 -2.544 -7.378 -9.869 1.00 10.00 N ATOM 115 CA CYS A 8 -3.504 -8.448 -9.694 1.00 10.00 C ATOM 116 C CYS A 8 -4.889 -7.870 -9.579 1.00 10.00 C ATOM 117 O CYS A 8 -5.769 -8.383 -10.206 1.00 10.00 O ATOM 118 CB CYS A 8 -3.183 -9.236 -8.434 1.00 10.00 C ATOM 119 SG CYS A 8 -3.468 -11.019 -8.541 1.00 10.00 S ATOM 0 H CYS A 8 -1.966 -7.197 -9.048 1.00 10.00 H new ATOM 0 HA CYS A 8 -3.453 -9.113 -10.556 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -2.137 -9.067 -8.177 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -3.781 -8.838 -7.614 1.00 10.00 H new ATOM 124 N TYR A 9 -5.101 -6.780 -8.863 1.00 10.00 N ATOM 125 CA TYR A 9 -6.385 -6.123 -8.718 1.00 10.00 C ATOM 126 C TYR A 9 -6.882 -5.601 -10.049 1.00 10.00 C ATOM 127 O TYR A 9 -8.003 -5.905 -10.437 1.00 10.00 O ATOM 128 CB TYR A 9 -6.189 -4.953 -7.764 1.00 10.00 C ATOM 129 CG TYR A 9 -7.469 -4.406 -7.207 1.00 10.00 C ATOM 130 CD1 TYR A 9 -8.229 -3.466 -7.928 1.00 10.00 C ATOM 131 CD2 TYR A 9 -7.882 -4.834 -5.939 1.00 10.00 C ATOM 132 CE1 TYR A 9 -9.403 -2.939 -7.357 1.00 10.00 C ATOM 133 CE2 TYR A 9 -9.048 -4.304 -5.389 1.00 10.00 C ATOM 134 CZ TYR A 9 -9.814 -3.367 -6.067 1.00 10.00 C ATOM 135 OH TYR A 9 -10.920 -2.939 -5.408 1.00 10.00 O ATOM 0 H TYR A 9 -4.355 -6.312 -8.348 1.00 10.00 H new ATOM 0 HA TYR A 9 -7.122 -6.832 -8.339 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -5.551 -5.272 -6.939 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -5.660 -4.155 -8.286 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -7.914 -3.151 -8.912 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -7.304 -5.566 -5.394 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -9.989 -2.211 -7.899 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -9.363 -4.631 -4.409 1.00 10.00 H new ATOM 0 HH TYR A 9 -10.977 -3.388 -4.539 1.00 10.00 H new ATOM 145 N ASP A 10 -6.046 -4.848 -10.768 1.00 10.00 N ATOM 146 CA ASP A 10 -6.411 -4.281 -12.064 1.00 10.00 C ATOM 147 C ASP A 10 -6.688 -5.394 -13.073 1.00 10.00 C ATOM 148 O ASP A 10 -7.724 -5.436 -13.741 1.00 10.00 O ATOM 149 CB ASP A 10 -5.264 -3.403 -12.593 1.00 10.00 C ATOM 150 CG ASP A 10 -5.718 -2.272 -13.513 1.00 10.00 C ATOM 151 OD1 ASP A 10 -6.932 -1.969 -13.545 1.00 10.00 O ATOM 152 OD2 ASP A 10 -4.840 -1.718 -14.208 1.00 10.00 O ATOM 0 H ASP A 10 -5.099 -4.616 -10.467 1.00 10.00 H new ATOM 0 HA ASP A 10 -7.310 -3.678 -11.934 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -4.728 -2.975 -11.746 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -4.557 -4.034 -13.132 1.00 10.00 H new ATOM 157 N THR A 11 -5.745 -6.333 -13.162 1.00 10.00 N ATOM 158 CA THR A 11 -5.825 -7.464 -14.078 1.00 10.00 C ATOM 159 C THR A 11 -6.975 -8.385 -13.703 1.00 10.00 C ATOM 160 O THR A 11 -7.777 -8.750 -14.558 1.00 10.00 O ATOM 161 CB THR A 11 -4.500 -8.222 -14.103 1.00 10.00 C ATOM 162 OG1 THR A 11 -3.511 -7.296 -14.500 1.00 10.00 O ATOM 163 CG2 THR A 11 -4.443 -9.355 -15.109 1.00 10.00 C ATOM 0 H THR A 11 -4.898 -6.327 -12.594 1.00 10.00 H new ATOM 0 HA THR A 11 -6.019 -7.083 -15.081 1.00 10.00 H new ATOM 0 HB THR A 11 -4.361 -8.654 -13.112 1.00 10.00 H new ATOM 0 HG1 THR A 11 -3.149 -6.845 -13.709 1.00 10.00 H new ATOM 0 HG21 THR A 11 -3.467 -9.838 -15.058 1.00 10.00 H new ATOM 0 HG22 THR A 11 -5.221 -10.084 -14.881 1.00 10.00 H new ATOM 0 HG23 THR A 11 -4.600 -8.959 -16.112 1.00 10.00 H new ATOM 171 N CYS A 12 -7.127 -8.690 -12.417 1.00 10.00 N ATOM 172 CA CYS A 12 -8.231 -9.477 -11.898 1.00 10.00 C ATOM 173 C CYS A 12 -9.513 -8.782 -12.283 1.00 10.00 C ATOM 174 O CYS A 12 -10.372 -9.423 -12.857 1.00 10.00 O ATOM 175 CB CYS A 12 -8.151 -9.703 -10.384 1.00 10.00 C ATOM 176 SG CYS A 12 -9.380 -10.827 -9.689 1.00 10.00 S ATOM 0 H CYS A 12 -6.471 -8.389 -11.696 1.00 10.00 H new ATOM 0 HA CYS A 12 -8.187 -10.475 -12.335 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -7.159 -10.087 -10.145 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -8.247 -8.738 -9.886 1.00 10.00 H new ATOM 0 HG CYS A 12 -10.198 -10.160 -8.930 1.00 10.00 H new ATOM 181 N HIS A 13 -9.622 -7.458 -12.098 1.00 10.00 N ATOM 182 CA HIS A 13 -10.794 -6.683 -12.475 1.00 10.00 C ATOM 183 C HIS A 13 -11.147 -6.906 -13.929 1.00 10.00 C ATOM 184 O HIS A 13 -12.326 -6.945 -14.227 1.00 10.00 O ATOM 185 CB HIS A 13 -10.584 -5.195 -12.225 1.00 10.00 C ATOM 186 CG HIS A 13 -11.850 -4.474 -11.874 1.00 10.00 C ATOM 187 ND1 HIS A 13 -12.504 -3.612 -12.717 1.00 10.00 N ATOM 188 CD2 HIS A 13 -12.522 -4.524 -10.679 1.00 10.00 C ATOM 189 CE1 HIS A 13 -13.568 -3.155 -12.039 1.00 10.00 C ATOM 190 NE2 HIS A 13 -13.615 -3.689 -10.804 1.00 10.00 N ATOM 0 H HIS A 13 -8.883 -6.896 -11.676 1.00 10.00 H new ATOM 0 HA HIS A 13 -11.618 -7.027 -11.851 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -9.864 -5.066 -11.417 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -10.149 -4.741 -13.115 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -12.249 -5.104 -9.809 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -14.289 -2.453 -12.431 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -14.325 -3.510 -10.094 1.00 10.00 H new ATOM 199 N LYS A 14 -10.166 -7.007 -14.824 1.00 10.00 N ATOM 200 CA LYS A 14 -10.386 -7.347 -16.230 1.00 10.00 C ATOM 201 C LYS A 14 -11.137 -8.658 -16.385 1.00 10.00 C ATOM 202 O LYS A 14 -12.318 -8.606 -16.709 1.00 10.00 O ATOM 203 CB LYS A 14 -9.051 -7.355 -16.984 1.00 10.00 C ATOM 204 CG LYS A 14 -9.006 -6.225 -18.005 1.00 10.00 C ATOM 205 CD LYS A 14 -7.588 -5.658 -18.076 1.00 10.00 C ATOM 206 CE LYS A 14 -7.564 -4.443 -19.004 1.00 10.00 C ATOM 207 NZ LYS A 14 -7.094 -3.233 -18.283 1.00 10.00 N ATOM 0 H LYS A 14 -9.185 -6.853 -14.591 1.00 10.00 H new ATOM 0 HA LYS A 14 -11.021 -6.580 -16.673 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -8.228 -7.248 -16.278 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -8.917 -8.313 -17.487 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -9.311 -6.593 -18.984 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -9.709 -5.440 -17.726 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -7.250 -5.373 -17.080 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -6.899 -6.420 -18.441 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -6.910 -4.642 -19.853 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -8.562 -4.267 -19.405 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -7.087 -2.422 -18.934 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -7.733 -3.033 -17.488 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -6.132 -3.396 -17.922 1.00 10.00 H new ATOM 221 N GLU A 15 -10.494 -9.783 -16.082 1.00 10.00 N ATOM 222 CA GLU A 15 -11.147 -11.100 -16.135 1.00 10.00 C ATOM 223 C GLU A 15 -12.375 -11.180 -15.197 1.00 10.00 C ATOM 224 O GLU A 15 -13.263 -12.019 -15.308 1.00 10.00 O ATOM 225 CB GLU A 15 -10.135 -12.189 -15.752 1.00 10.00 C ATOM 226 CG GLU A 15 -10.684 -13.586 -16.086 1.00 10.00 C ATOM 227 CD GLU A 15 -9.774 -14.314 -17.079 1.00 10.00 C ATOM 228 OE1 GLU A 15 -9.811 -13.953 -18.277 1.00 10.00 O ATOM 229 OE2 GLU A 15 -9.000 -15.182 -16.615 1.00 10.00 O ATOM 0 H GLU A 15 -9.516 -9.814 -15.795 1.00 10.00 H new ATOM 0 HA GLU A 15 -11.501 -11.254 -17.154 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -9.198 -12.025 -16.284 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -9.912 -12.126 -14.687 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -10.773 -14.173 -15.172 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -11.686 -13.495 -16.505 1.00 10.00 H new ATOM 236 N CYS A 16 -12.466 -10.260 -14.242 1.00 10.00 N ATOM 237 CA CYS A 16 -13.573 -10.166 -13.334 1.00 10.00 C ATOM 238 C CYS A 16 -14.756 -9.529 -14.027 1.00 10.00 C ATOM 239 O CYS A 16 -15.775 -10.167 -14.209 1.00 10.00 O ATOM 240 CB CYS A 16 -13.222 -9.375 -12.088 1.00 10.00 C ATOM 241 SG CYS A 16 -14.536 -9.440 -10.856 1.00 10.00 S ATOM 0 H CYS A 16 -11.750 -9.550 -14.085 1.00 10.00 H new ATOM 0 HA CYS A 16 -13.827 -11.179 -13.022 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -12.301 -9.767 -11.657 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -13.030 -8.337 -12.359 1.00 10.00 H new ATOM 246 N SER A 17 -14.679 -8.236 -14.348 1.00 10.00 N ATOM 247 CA SER A 17 -15.709 -7.495 -15.062 1.00 10.00 C ATOM 248 C SER A 17 -16.082 -8.198 -16.360 1.00 10.00 C ATOM 249 O SER A 17 -17.209 -8.019 -16.797 1.00 10.00 O ATOM 250 CB SER A 17 -15.231 -6.088 -15.433 1.00 10.00 C ATOM 251 OG SER A 17 -16.159 -5.081 -15.076 1.00 10.00 O ATOM 0 H SER A 17 -13.871 -7.662 -14.109 1.00 10.00 H new ATOM 0 HA SER A 17 -16.567 -7.437 -14.392 1.00 10.00 H new ATOM 0 HB2 SER A 17 -14.280 -5.891 -14.939 1.00 10.00 H new ATOM 0 HB3 SER A 17 -15.048 -6.043 -16.507 1.00 10.00 H new ATOM 0 HG SER A 17 -15.805 -4.204 -15.333 1.00 10.00 H new ATOM 257 N ASP A 18 -15.180 -9.012 -16.930 1.00 10.00 N ATOM 258 CA ASP A 18 -15.461 -9.895 -18.068 1.00 10.00 C ATOM 259 C ASP A 18 -16.690 -10.764 -17.808 1.00 10.00 C ATOM 260 O ASP A 18 -17.568 -10.891 -18.659 1.00 10.00 O ATOM 261 CB ASP A 18 -14.250 -10.793 -18.370 1.00 10.00 C ATOM 262 CG ASP A 18 -14.583 -12.081 -19.150 1.00 10.00 C ATOM 263 OD1 ASP A 18 -15.382 -12.004 -20.107 1.00 10.00 O ATOM 264 OD2 ASP A 18 -14.036 -13.137 -18.770 1.00 10.00 O ATOM 0 H ASP A 18 -14.215 -9.075 -16.604 1.00 10.00 H new ATOM 0 HA ASP A 18 -15.662 -9.260 -18.931 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -13.521 -10.217 -18.940 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -13.774 -11.067 -17.428 1.00 10.00 H new ATOM 269 N LYS A 19 -16.851 -11.250 -16.569 1.00 10.00 N ATOM 270 CA LYS A 19 -18.027 -12.000 -16.174 1.00 10.00 C ATOM 271 C LYS A 19 -19.326 -11.221 -16.368 1.00 10.00 C ATOM 272 O LYS A 19 -20.406 -11.796 -16.247 1.00 10.00 O ATOM 273 CB LYS A 19 -17.853 -12.506 -14.738 1.00 10.00 C ATOM 274 CG LYS A 19 -17.530 -14.002 -14.700 1.00 10.00 C ATOM 275 CD LYS A 19 -18.674 -14.776 -14.045 1.00 10.00 C ATOM 276 CE LYS A 19 -18.136 -16.023 -13.344 1.00 10.00 C ATOM 277 NZ LYS A 19 -18.990 -16.365 -12.185 1.00 10.00 N ATOM 0 H LYS A 19 -16.166 -11.129 -15.823 1.00 10.00 H new ATOM 0 HA LYS A 19 -18.118 -12.860 -16.837 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -17.053 -11.949 -14.250 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -18.765 -12.316 -14.172 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -17.365 -14.371 -15.712 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -16.606 -14.167 -14.146 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -19.188 -14.139 -13.325 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -19.408 -15.062 -14.799 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -18.107 -16.859 -14.043 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -17.112 -15.850 -13.012 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -18.615 -17.214 -11.716 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -18.996 -15.572 -11.512 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -19.960 -16.550 -12.511 1.00 10.00 H new ATOM 291 N GLY A 20 -19.218 -9.915 -16.602 1.00 10.00 N ATOM 292 CA GLY A 20 -20.315 -9.000 -16.833 1.00 10.00 C ATOM 293 C GLY A 20 -20.948 -8.607 -15.508 1.00 10.00 C ATOM 294 O GLY A 20 -22.109 -8.213 -15.459 1.00 10.00 O ATOM 0 H GLY A 20 -18.311 -9.450 -16.636 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -19.956 -8.111 -17.352 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -21.060 -9.467 -17.478 1.00 10.00 H new ATOM 298 N ASN A 21 -20.203 -8.769 -14.407 1.00 10.00 N ATOM 299 CA ASN A 21 -20.663 -8.388 -13.092 1.00 10.00 C ATOM 300 C ASN A 21 -20.600 -6.871 -12.889 1.00 10.00 C ATOM 301 O ASN A 21 -20.093 -6.108 -13.710 1.00 10.00 O ATOM 302 CB ASN A 21 -19.847 -9.131 -12.031 1.00 10.00 C ATOM 303 CG ASN A 21 -20.609 -10.291 -11.435 1.00 10.00 C ATOM 304 OD1 ASN A 21 -21.773 -10.212 -11.094 1.00 10.00 O ATOM 305 ND2 ASN A 21 -19.928 -11.390 -11.228 1.00 10.00 N ATOM 0 H ASN A 21 -19.265 -9.170 -14.417 1.00 10.00 H new ATOM 0 HA ASN A 21 -21.711 -8.671 -12.992 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -18.922 -9.497 -12.477 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -19.567 -8.437 -11.239 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -20.374 -12.189 -10.777 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -18.952 -11.447 -11.518 1.00 10.00 H new ATOM 312 N GLY A 22 -21.028 -6.431 -11.709 1.00 10.00 N ATOM 313 CA GLY A 22 -20.931 -5.031 -11.339 1.00 10.00 C ATOM 314 C GLY A 22 -19.510 -4.678 -10.943 1.00 10.00 C ATOM 315 O GLY A 22 -18.915 -5.364 -10.124 1.00 10.00 O ATOM 0 H GLY A 22 -21.445 -7.028 -10.995 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -21.247 -4.406 -12.175 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -21.607 -4.821 -10.511 1.00 10.00 H new ATOM 319 N PHE A 23 -18.976 -3.582 -11.476 1.00 10.00 N ATOM 320 CA PHE A 23 -17.646 -3.058 -11.173 1.00 10.00 C ATOM 321 C PHE A 23 -17.288 -3.160 -9.703 1.00 10.00 C ATOM 322 O PHE A 23 -16.333 -3.854 -9.385 1.00 10.00 O ATOM 323 CB PHE A 23 -17.599 -1.583 -11.586 1.00 10.00 C ATOM 324 CG PHE A 23 -16.387 -1.203 -12.382 1.00 10.00 C ATOM 325 CD1 PHE A 23 -16.245 -1.690 -13.693 1.00 10.00 C ATOM 326 CD2 PHE A 23 -15.406 -0.369 -11.812 1.00 10.00 C ATOM 327 CE1 PHE A 23 -15.119 -1.323 -14.452 1.00 10.00 C ATOM 328 CE2 PHE A 23 -14.283 -0.001 -12.574 1.00 10.00 C ATOM 329 CZ PHE A 23 -14.143 -0.473 -13.894 1.00 10.00 C ATOM 0 H PHE A 23 -19.477 -3.012 -12.157 1.00 10.00 H new ATOM 0 HA PHE A 23 -16.924 -3.660 -11.725 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -18.490 -1.353 -12.171 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -17.638 -0.965 -10.689 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -16.996 -2.342 -14.115 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -15.515 -0.015 -10.798 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -15.003 -1.692 -15.460 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -13.528 0.643 -12.148 1.00 10.00 H new ATOM 0 HZ PHE A 23 -13.284 -0.182 -14.481 1.00 10.00 H new ATOM 339 N THR A 24 -18.063 -2.490 -8.847 1.00 10.00 N ATOM 340 CA THR A 24 -17.909 -2.489 -7.397 1.00 10.00 C ATOM 341 C THR A 24 -17.746 -3.902 -6.875 1.00 10.00 C ATOM 342 O THR A 24 -16.751 -4.212 -6.242 1.00 10.00 O ATOM 343 CB THR A 24 -19.113 -1.790 -6.747 1.00 10.00 C ATOM 344 OG1 THR A 24 -18.738 -0.465 -6.497 1.00 10.00 O ATOM 345 CG2 THR A 24 -19.579 -2.425 -5.436 1.00 10.00 C ATOM 0 H THR A 24 -18.843 -1.913 -9.160 1.00 10.00 H new ATOM 0 HA THR A 24 -17.007 -1.937 -7.135 1.00 10.00 H new ATOM 0 HB THR A 24 -19.953 -1.876 -7.436 1.00 10.00 H new ATOM 0 HG1 THR A 24 -19.486 0.014 -6.082 1.00 10.00 H new ATOM 0 HG21 THR A 24 -20.432 -1.870 -5.046 1.00 10.00 H new ATOM 0 HG22 THR A 24 -19.871 -3.459 -5.616 1.00 10.00 H new ATOM 0 HG23 THR A 24 -18.766 -2.399 -4.710 1.00 10.00 H new ATOM 353 N PHE A 25 -18.710 -4.775 -7.168 1.00 10.00 N ATOM 354 CA PHE A 25 -18.661 -6.169 -6.772 1.00 10.00 C ATOM 355 C PHE A 25 -17.381 -6.824 -7.256 1.00 10.00 C ATOM 356 O PHE A 25 -16.715 -7.500 -6.490 1.00 10.00 O ATOM 357 CB PHE A 25 -19.865 -6.881 -7.382 1.00 10.00 C ATOM 358 CG PHE A 25 -19.806 -8.383 -7.264 1.00 10.00 C ATOM 359 CD1 PHE A 25 -20.165 -8.997 -6.056 1.00 10.00 C ATOM 360 CD2 PHE A 25 -19.353 -9.163 -8.345 1.00 10.00 C ATOM 361 CE1 PHE A 25 -20.115 -10.396 -5.939 1.00 10.00 C ATOM 362 CE2 PHE A 25 -19.290 -10.560 -8.218 1.00 10.00 C ATOM 363 CZ PHE A 25 -19.689 -11.178 -7.025 1.00 10.00 C ATOM 0 H PHE A 25 -19.550 -4.526 -7.691 1.00 10.00 H new ATOM 0 HA PHE A 25 -18.684 -6.238 -5.684 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -20.772 -6.523 -6.896 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -19.940 -6.611 -8.435 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -20.480 -8.395 -5.216 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -19.055 -8.689 -9.268 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -20.404 -10.871 -5.013 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -18.933 -11.160 -9.042 1.00 10.00 H new ATOM 0 HZ PHE A 25 -19.669 -12.255 -6.941 1.00 10.00 H new ATOM 373 N CYS A 26 -17.019 -6.591 -8.515 1.00 10.00 N ATOM 374 CA CYS A 26 -15.785 -7.061 -9.069 1.00 10.00 C ATOM 375 C CYS A 26 -14.592 -6.541 -8.300 1.00 10.00 C ATOM 376 O CYS A 26 -13.641 -7.272 -8.148 1.00 10.00 O ATOM 377 CB CYS A 26 -15.677 -6.671 -10.540 1.00 10.00 C ATOM 378 SG CYS A 26 -15.951 -8.129 -11.539 1.00 10.00 S ATOM 0 H CYS A 26 -17.592 -6.063 -9.174 1.00 10.00 H new ATOM 0 HA CYS A 26 -15.783 -8.148 -8.989 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -16.411 -5.903 -10.783 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -14.694 -6.249 -10.748 1.00 10.00 H new ATOM 383 N GLU A 27 -14.631 -5.300 -7.834 1.00 10.00 N ATOM 384 CA GLU A 27 -13.608 -4.679 -7.016 1.00 10.00 C ATOM 385 C GLU A 27 -13.528 -5.314 -5.651 1.00 10.00 C ATOM 386 O GLU A 27 -12.573 -6.035 -5.424 1.00 10.00 O ATOM 387 CB GLU A 27 -13.863 -3.175 -6.870 1.00 10.00 C ATOM 388 CG GLU A 27 -12.803 -2.366 -7.601 1.00 10.00 C ATOM 389 CD GLU A 27 -12.524 -1.029 -6.886 1.00 10.00 C ATOM 390 OE1 GLU A 27 -13.483 -0.475 -6.301 1.00 10.00 O ATOM 391 OE2 GLU A 27 -11.378 -0.541 -6.986 1.00 10.00 O ATOM 0 H GLU A 27 -15.413 -4.674 -8.027 1.00 10.00 H new ATOM 0 HA GLU A 27 -12.656 -4.832 -7.523 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -14.849 -2.930 -7.266 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -13.867 -2.905 -5.814 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -11.882 -2.945 -7.666 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -13.131 -2.173 -8.622 1.00 10.00 H new ATOM 398 N MET A 28 -14.550 -5.155 -4.802 1.00 10.00 N ATOM 399 CA MET A 28 -14.614 -5.749 -3.469 1.00 10.00 C ATOM 400 C MET A 28 -14.232 -7.230 -3.475 1.00 10.00 C ATOM 401 O MET A 28 -13.740 -7.766 -2.485 1.00 10.00 O ATOM 402 CB MET A 28 -16.047 -5.624 -2.928 1.00 10.00 C ATOM 403 CG MET A 28 -16.154 -4.571 -1.835 1.00 10.00 C ATOM 404 SD MET A 28 -17.582 -4.887 -0.767 1.00 10.00 S ATOM 405 CE MET A 28 -17.160 -3.798 0.610 1.00 10.00 C ATOM 0 H MET A 28 -15.372 -4.597 -5.031 1.00 10.00 H new ATOM 0 HA MET A 28 -13.902 -5.214 -2.840 1.00 10.00 H new ATOM 0 HB2 MET A 28 -16.722 -5.368 -3.745 1.00 10.00 H new ATOM 0 HB3 MET A 28 -16.372 -6.588 -2.536 1.00 10.00 H new ATOM 0 HG2 MET A 28 -15.242 -4.568 -1.238 1.00 10.00 H new ATOM 0 HG3 MET A 28 -16.244 -3.582 -2.285 1.00 10.00 H new ATOM 0 HE1 MET A 28 -17.935 -3.861 1.374 1.00 10.00 H new ATOM 0 HE2 MET A 28 -16.204 -4.104 1.036 1.00 10.00 H new ATOM 0 HE3 MET A 28 -17.086 -2.771 0.252 1.00 10.00 H new ATOM 415 N LYS A 29 -14.488 -7.906 -4.602 1.00 10.00 N ATOM 416 CA LYS A 29 -14.083 -9.272 -4.821 1.00 10.00 C ATOM 417 C LYS A 29 -12.642 -9.377 -5.235 1.00 10.00 C ATOM 418 O LYS A 29 -11.924 -10.019 -4.499 1.00 10.00 O ATOM 419 CB LYS A 29 -14.999 -9.946 -5.825 1.00 10.00 C ATOM 420 CG LYS A 29 -15.058 -11.446 -5.552 1.00 10.00 C ATOM 421 CD LYS A 29 -14.009 -12.193 -6.373 1.00 10.00 C ATOM 422 CE LYS A 29 -13.982 -13.673 -5.989 1.00 10.00 C ATOM 423 NZ LYS A 29 -12.622 -14.079 -5.550 1.00 10.00 N ATOM 0 H LYS A 29 -14.991 -7.500 -5.391 1.00 10.00 H new ATOM 0 HA LYS A 29 -14.173 -9.797 -3.870 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -15.999 -9.517 -5.763 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -14.638 -9.766 -6.837 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -14.895 -11.633 -4.491 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -16.051 -11.824 -5.793 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -14.230 -12.091 -7.435 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -13.027 -11.750 -6.208 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -14.698 -13.859 -5.189 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -14.291 -14.280 -6.840 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -12.618 -15.095 -5.326 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -11.940 -13.890 -6.312 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -12.354 -13.537 -4.704 1.00 10.00 H new ATOM 437 N CYS A 30 -12.242 -8.845 -6.389 1.00 10.00 N ATOM 438 CA CYS A 30 -10.858 -8.794 -6.857 1.00 10.00 C ATOM 439 C CYS A 30 -9.889 -8.335 -5.757 1.00 10.00 C ATOM 440 O CYS A 30 -8.729 -8.733 -5.746 1.00 10.00 O ATOM 441 CB CYS A 30 -10.735 -7.827 -8.038 1.00 10.00 C ATOM 442 SG CYS A 30 -11.349 -8.407 -9.615 1.00 10.00 S ATOM 0 H CYS A 30 -12.897 -8.422 -7.047 1.00 10.00 H new ATOM 0 HA CYS A 30 -10.591 -9.807 -7.157 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -11.264 -6.909 -7.783 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -9.683 -7.566 -8.157 1.00 10.00 H new ATOM 0 HG CYS A 30 -10.604 -9.385 -10.037 1.00 10.00 H new ATOM 447 N ASP A 31 -10.389 -7.538 -4.814 1.00 10.00 N ATOM 448 CA ASP A 31 -9.675 -7.098 -3.632 1.00 10.00 C ATOM 449 C ASP A 31 -9.282 -8.282 -2.763 1.00 10.00 C ATOM 450 O ASP A 31 -8.112 -8.582 -2.543 1.00 10.00 O ATOM 451 CB ASP A 31 -10.553 -6.133 -2.802 1.00 10.00 C ATOM 452 CG ASP A 31 -9.736 -5.106 -2.013 1.00 10.00 C ATOM 453 OD1 ASP A 31 -8.493 -5.065 -2.169 1.00 10.00 O ATOM 454 OD2 ASP A 31 -10.394 -4.329 -1.289 1.00 10.00 O ATOM 0 H ASP A 31 -11.339 -7.171 -4.861 1.00 10.00 H new ATOM 0 HA ASP A 31 -8.773 -6.582 -3.961 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -11.237 -5.609 -3.469 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -11.164 -6.712 -2.109 1.00 10.00 H new ATOM 459 N THR A 32 -10.296 -9.001 -2.281 1.00 10.00 N ATOM 460 CA THR A 32 -10.079 -10.187 -1.470 1.00 10.00 C ATOM 461 C THR A 32 -9.577 -11.360 -2.307 1.00 10.00 C ATOM 462 O THR A 32 -9.002 -12.285 -1.744 1.00 10.00 O ATOM 463 CB THR A 32 -11.369 -10.520 -0.708 1.00 10.00 C ATOM 464 OG1 THR A 32 -11.320 -9.866 0.534 1.00 10.00 O ATOM 465 CG2 THR A 32 -11.547 -11.991 -0.351 1.00 10.00 C ATOM 0 H THR A 32 -11.278 -8.777 -2.442 1.00 10.00 H new ATOM 0 HA THR A 32 -9.292 -9.985 -0.743 1.00 10.00 H new ATOM 0 HB THR A 32 -12.179 -10.218 -1.372 1.00 10.00 H new ATOM 0 HG1 THR A 32 -12.136 -10.063 1.040 1.00 10.00 H new ATOM 0 HG21 THR A 32 -12.487 -12.124 0.185 1.00 10.00 H new ATOM 0 HG22 THR A 32 -11.562 -12.588 -1.263 1.00 10.00 H new ATOM 0 HG23 THR A 32 -10.720 -12.315 0.281 1.00 10.00 H new ATOM 473 N ASP A 33 -9.814 -11.354 -3.620 1.00 10.00 N ATOM 474 CA ASP A 33 -9.379 -12.368 -4.559 1.00 10.00 C ATOM 475 C ASP A 33 -7.874 -12.561 -4.443 1.00 10.00 C ATOM 476 O ASP A 33 -7.409 -13.565 -3.896 1.00 10.00 O ATOM 477 CB ASP A 33 -9.750 -11.963 -5.990 1.00 10.00 C ATOM 478 CG ASP A 33 -9.219 -12.940 -7.023 1.00 10.00 C ATOM 479 OD1 ASP A 33 -10.002 -13.891 -7.272 1.00 10.00 O ATOM 480 OD2 ASP A 33 -8.100 -12.722 -7.525 1.00 10.00 O ATOM 0 H ASP A 33 -10.339 -10.604 -4.070 1.00 10.00 H new ATOM 0 HA ASP A 33 -9.880 -13.307 -4.324 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -10.835 -11.900 -6.077 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -9.355 -10.969 -6.197 1.00 10.00 H new ATOM 485 N CYS A 34 -7.124 -11.583 -4.955 1.00 10.00 N ATOM 486 CA CYS A 34 -5.687 -11.636 -4.921 1.00 10.00 C ATOM 487 C CYS A 34 -5.243 -11.225 -3.528 1.00 10.00 C ATOM 488 O CYS A 34 -4.919 -10.073 -3.293 1.00 10.00 O ATOM 489 CB CYS A 34 -5.072 -10.733 -5.993 1.00 10.00 C ATOM 490 SG CYS A 34 -5.308 -11.254 -7.712 1.00 10.00 S ATOM 0 H CYS A 34 -7.504 -10.746 -5.397 1.00 10.00 H new ATOM 0 HA CYS A 34 -5.343 -12.647 -5.139 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -5.489 -9.733 -5.878 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -4.002 -10.656 -5.803 1.00 10.00 H new