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 -87:sc= -0.098 USER MOD Set 1.2: A 13 HIS : no HD1:sc= 0.177 K(o=-2.5,f=-5.7!) USER MOD Set 1.3: A 30 CYS SG : rot 78:sc= -2.58 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.599 USER MOD Single : A 11 THR OG1 : rot 89:sc= 1 USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= 0.382 (180deg=0.0273) 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= -0.19 X(o=-0.19,f=-0.34) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 2.147 -4.634 -1.062 1.00 10.00 N ATOM 31 CA ALA A 3 1.963 -5.561 0.048 1.00 10.00 C ATOM 32 C ALA A 3 0.811 -5.158 0.972 1.00 10.00 C ATOM 33 O ALA A 3 -0.062 -5.968 1.254 1.00 10.00 O ATOM 34 CB ALA A 3 3.262 -5.650 0.838 1.00 10.00 C ATOM 0 HA ALA A 3 1.701 -6.533 -0.369 1.00 10.00 H new ATOM 0 HB1 ALA A 3 3.135 -6.341 1.671 1.00 10.00 H new ATOM 0 HB2 ALA A 3 4.060 -6.009 0.187 1.00 10.00 H new ATOM 0 HB3 ALA A 3 3.523 -4.664 1.222 1.00 10.00 H new ATOM 40 N GLN A 4 0.777 -3.886 1.383 1.00 10.00 N ATOM 41 CA GLN A 4 -0.319 -3.329 2.189 1.00 10.00 C ATOM 42 C GLN A 4 -1.708 -3.652 1.601 1.00 10.00 C ATOM 43 O GLN A 4 -2.673 -3.888 2.314 1.00 10.00 O ATOM 44 CB GLN A 4 -0.103 -1.809 2.339 1.00 10.00 C ATOM 45 CG GLN A 4 -0.083 -1.348 3.801 1.00 10.00 C ATOM 46 CD GLN A 4 -1.433 -0.870 4.317 1.00 10.00 C ATOM 47 OE1 GLN A 4 -2.489 -1.183 3.811 1.00 10.00 O ATOM 48 NE2 GLN A 4 -1.436 -0.018 5.312 1.00 10.00 N ATOM 0 H GLN A 4 1.510 -3.210 1.166 1.00 10.00 H new ATOM 0 HA GLN A 4 -0.301 -3.798 3.173 1.00 10.00 H new ATOM 0 HB2 GLN A 4 0.838 -1.533 1.864 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -0.895 -1.281 1.808 1.00 10.00 H new ATOM 0 HG2 GLN A 4 0.263 -2.171 4.426 1.00 10.00 H new ATOM 0 HG3 GLN A 4 0.642 -0.541 3.907 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -0.557 0.257 5.750 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -2.317 0.370 5.648 1.00 10.00 H new ATOM 57 N PHE A 5 -1.775 -3.720 0.271 1.00 10.00 N ATOM 58 CA PHE A 5 -2.959 -4.090 -0.482 1.00 10.00 C ATOM 59 C PHE A 5 -3.044 -5.599 -0.661 1.00 10.00 C ATOM 60 O PHE A 5 -4.121 -6.142 -0.545 1.00 10.00 O ATOM 61 CB PHE A 5 -2.839 -3.451 -1.848 1.00 10.00 C ATOM 62 CG PHE A 5 -4.135 -3.552 -2.561 1.00 10.00 C ATOM 63 CD1 PHE A 5 -5.189 -2.760 -2.097 1.00 10.00 C ATOM 64 CD2 PHE A 5 -4.298 -4.448 -3.633 1.00 10.00 C ATOM 65 CE1 PHE A 5 -6.416 -2.854 -2.737 1.00 10.00 C ATOM 66 CE2 PHE A 5 -5.531 -4.511 -4.292 1.00 10.00 C ATOM 67 CZ PHE A 5 -6.588 -3.722 -3.829 1.00 10.00 C ATOM 0 H PHE A 5 -0.975 -3.510 -0.326 1.00 10.00 H new ATOM 0 HA PHE A 5 -3.850 -3.757 0.050 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -2.549 -2.405 -1.747 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -2.056 -3.945 -2.424 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -5.051 -2.091 -1.260 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -3.480 -5.081 -3.944 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -7.246 -2.255 -2.393 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -5.664 -5.159 -5.145 1.00 10.00 H new ATOM 0 HZ PHE A 5 -7.550 -3.780 -4.317 1.00 10.00 H new ATOM 77 N LYS A 6 -1.938 -6.303 -0.918 1.00 10.00 N ATOM 78 CA LYS A 6 -1.883 -7.765 -1.060 1.00 10.00 C ATOM 79 C LYS A 6 -2.461 -8.449 0.159 1.00 10.00 C ATOM 80 O LYS A 6 -3.107 -9.473 0.019 1.00 10.00 O ATOM 81 CB LYS A 6 -0.440 -8.223 -1.335 1.00 10.00 C ATOM 82 CG LYS A 6 -0.368 -9.211 -2.508 1.00 10.00 C ATOM 83 CD LYS A 6 0.987 -9.142 -3.235 1.00 10.00 C ATOM 84 CE LYS A 6 1.806 -10.415 -3.001 1.00 10.00 C ATOM 85 NZ LYS A 6 1.984 -11.169 -4.265 1.00 10.00 N ATOM 0 H LYS A 6 -1.027 -5.860 -1.037 1.00 10.00 H new ATOM 0 HA LYS A 6 -2.495 -8.054 -1.915 1.00 10.00 H new ATOM 0 HB2 LYS A 6 0.181 -7.354 -1.553 1.00 10.00 H new ATOM 0 HB3 LYS A 6 -0.031 -8.691 -0.440 1.00 10.00 H new ATOM 0 HG2 LYS A 6 -0.531 -10.224 -2.140 1.00 10.00 H new ATOM 0 HG3 LYS A 6 -1.170 -8.995 -3.214 1.00 10.00 H new ATOM 0 HD2 LYS A 6 0.823 -9.003 -4.304 1.00 10.00 H new ATOM 0 HD3 LYS A 6 1.548 -8.276 -2.884 1.00 10.00 H new ATOM 0 HE2 LYS A 6 2.780 -10.155 -2.588 1.00 10.00 H new ATOM 0 HE3 LYS A 6 1.306 -11.044 -2.265 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 2.542 -12.027 -4.082 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 1.053 -11.436 -4.644 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 2.482 -10.574 -4.957 1.00 10.00 H new ATOM 99 N GLU A 7 -2.290 -7.839 1.326 1.00 10.00 N ATOM 100 CA GLU A 7 -2.921 -8.297 2.545 1.00 10.00 C ATOM 101 C GLU A 7 -4.414 -8.027 2.520 1.00 10.00 C ATOM 102 O GLU A 7 -5.175 -8.922 2.853 1.00 10.00 O ATOM 103 CB GLU A 7 -2.263 -7.668 3.775 1.00 10.00 C ATOM 104 CG GLU A 7 -2.768 -8.322 5.071 1.00 10.00 C ATOM 105 CD GLU A 7 -2.238 -7.578 6.299 1.00 10.00 C ATOM 106 OE1 GLU A 7 -0.997 -7.444 6.397 1.00 10.00 O ATOM 107 OE2 GLU A 7 -3.073 -7.130 7.115 1.00 10.00 O ATOM 0 H GLU A 7 -1.707 -7.011 1.447 1.00 10.00 H new ATOM 0 HA GLU A 7 -2.781 -9.376 2.611 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -1.181 -7.777 3.707 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -2.475 -6.599 3.797 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -3.858 -8.322 5.083 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -2.449 -9.364 5.106 1.00 10.00 H new ATOM 114 N CYS A 8 -4.840 -6.851 2.067 1.00 10.00 N ATOM 115 CA CYS A 8 -6.248 -6.522 1.964 1.00 10.00 C ATOM 116 C CYS A 8 -6.911 -7.409 0.936 1.00 10.00 C ATOM 117 O CYS A 8 -7.944 -7.944 1.224 1.00 10.00 O ATOM 118 CB CYS A 8 -6.427 -5.064 1.564 1.00 10.00 C ATOM 119 SG CYS A 8 -7.877 -4.280 2.302 1.00 10.00 S ATOM 0 H CYS A 8 -4.215 -6.104 1.763 1.00 10.00 H new ATOM 0 HA CYS A 8 -6.711 -6.682 2.938 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -5.537 -4.505 1.853 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -6.504 -5.001 0.479 1.00 10.00 H new ATOM 124 N TYR A 9 -6.326 -7.640 -0.226 1.00 10.00 N ATOM 125 CA TYR A 9 -6.837 -8.509 -1.268 1.00 10.00 C ATOM 126 C TYR A 9 -6.960 -9.950 -0.792 1.00 10.00 C ATOM 127 O TYR A 9 -8.025 -10.543 -0.906 1.00 10.00 O ATOM 128 CB TYR A 9 -5.874 -8.429 -2.452 1.00 10.00 C ATOM 129 CG TYR A 9 -6.456 -8.939 -3.740 1.00 10.00 C ATOM 130 CD1 TYR A 9 -6.418 -10.311 -4.052 1.00 10.00 C ATOM 131 CD2 TYR A 9 -7.008 -8.020 -4.645 1.00 10.00 C ATOM 132 CE1 TYR A 9 -6.911 -10.757 -5.289 1.00 10.00 C ATOM 133 CE2 TYR A 9 -7.504 -8.472 -5.873 1.00 10.00 C ATOM 134 CZ TYR A 9 -7.455 -9.828 -6.211 1.00 10.00 C ATOM 135 OH TYR A 9 -7.933 -10.195 -7.424 1.00 10.00 O ATOM 0 H TYR A 9 -5.439 -7.205 -0.479 1.00 10.00 H new ATOM 0 HA TYR A 9 -7.837 -8.182 -1.553 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -5.565 -7.393 -2.588 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -4.976 -9.001 -2.218 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -6.012 -11.017 -3.343 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -7.050 -6.970 -4.395 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -6.876 -11.807 -5.538 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -7.930 -7.764 -6.569 1.00 10.00 H new ATOM 0 HH TYR A 9 -8.261 -9.403 -7.899 1.00 10.00 H new ATOM 145 N ASP A 10 -5.880 -10.517 -0.244 1.00 10.00 N ATOM 146 CA ASP A 10 -5.858 -11.896 0.261 1.00 10.00 C ATOM 147 C ASP A 10 -6.863 -12.083 1.403 1.00 10.00 C ATOM 148 O ASP A 10 -7.702 -12.990 1.409 1.00 10.00 O ATOM 149 CB ASP A 10 -4.447 -12.247 0.768 1.00 10.00 C ATOM 150 CG ASP A 10 -4.193 -13.756 0.748 1.00 10.00 C ATOM 151 OD1 ASP A 10 -3.750 -14.236 -0.318 1.00 10.00 O ATOM 152 OD2 ASP A 10 -4.478 -14.426 1.779 1.00 10.00 O ATOM 0 H ASP A 10 -4.990 -10.030 -0.137 1.00 10.00 H new ATOM 0 HA ASP A 10 -6.134 -12.558 -0.560 1.00 10.00 H new ATOM 0 HB2 ASP A 10 -3.703 -11.745 0.149 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -4.322 -11.871 1.783 1.00 10.00 H new ATOM 157 N THR A 11 -6.783 -11.186 2.382 1.00 10.00 N ATOM 158 CA THR A 11 -7.632 -11.166 3.573 1.00 10.00 C ATOM 159 C THR A 11 -9.077 -10.859 3.220 1.00 10.00 C ATOM 160 O THR A 11 -9.969 -11.566 3.682 1.00 10.00 O ATOM 161 CB THR A 11 -7.119 -10.154 4.598 1.00 10.00 C ATOM 162 OG1 THR A 11 -5.798 -10.515 4.911 1.00 10.00 O ATOM 163 CG2 THR A 11 -7.879 -10.169 5.911 1.00 10.00 C ATOM 0 H THR A 11 -6.102 -10.426 2.369 1.00 10.00 H new ATOM 0 HA THR A 11 -7.590 -12.162 4.014 1.00 10.00 H new ATOM 0 HB THR A 11 -7.230 -9.165 4.153 1.00 10.00 H new ATOM 0 HG1 THR A 11 -5.182 -10.073 4.290 1.00 10.00 H new ATOM 0 HG21 THR A 11 -7.456 -9.424 6.585 1.00 10.00 H new ATOM 0 HG22 THR A 11 -8.928 -9.937 5.727 1.00 10.00 H new ATOM 0 HG23 THR A 11 -7.800 -11.156 6.366 1.00 10.00 H new ATOM 171 N CYS A 12 -9.317 -9.881 2.347 1.00 10.00 N ATOM 172 CA CYS A 12 -10.634 -9.587 1.808 1.00 10.00 C ATOM 173 C CYS A 12 -11.144 -10.838 1.124 1.00 10.00 C ATOM 174 O CYS A 12 -12.220 -11.291 1.456 1.00 10.00 O ATOM 175 CB CYS A 12 -10.633 -8.381 0.860 1.00 10.00 C ATOM 176 SG CYS A 12 -12.267 -7.842 0.336 1.00 10.00 S ATOM 0 H CYS A 12 -8.587 -9.264 1.992 1.00 10.00 H new ATOM 0 HA CYS A 12 -11.300 -9.304 2.624 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -10.130 -7.548 1.352 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -10.046 -8.630 -0.024 1.00 10.00 H new ATOM 0 HG CYS A 12 -12.630 -8.515 -0.715 1.00 10.00 H new ATOM 181 N HIS A 13 -10.349 -11.508 0.276 1.00 10.00 N ATOM 182 CA HIS A 13 -10.746 -12.750 -0.391 1.00 10.00 C ATOM 183 C HIS A 13 -11.231 -13.805 0.586 1.00 10.00 C ATOM 184 O HIS A 13 -12.120 -14.560 0.229 1.00 10.00 O ATOM 185 CB HIS A 13 -9.608 -13.338 -1.220 1.00 10.00 C ATOM 186 CG HIS A 13 -10.086 -14.131 -2.406 1.00 10.00 C ATOM 187 ND1 HIS A 13 -9.794 -15.454 -2.650 1.00 10.00 N ATOM 188 CD2 HIS A 13 -10.797 -13.644 -3.466 1.00 10.00 C ATOM 189 CE1 HIS A 13 -10.327 -15.775 -3.847 1.00 10.00 C ATOM 190 NE2 HIS A 13 -10.954 -14.691 -4.358 1.00 10.00 N ATOM 0 H HIS A 13 -9.408 -11.199 0.035 1.00 10.00 H new ATOM 0 HA HIS A 13 -11.571 -12.475 -1.048 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -8.965 -12.529 -1.567 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -8.998 -13.980 -0.584 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -11.166 -12.636 -3.585 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -10.263 -16.743 -4.322 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -11.455 -14.652 -5.246 1.00 10.00 H new ATOM 199 N LYS A 14 -10.631 -13.886 1.776 1.00 10.00 N ATOM 200 CA LYS A 14 -11.097 -14.741 2.870 1.00 10.00 C ATOM 201 C LYS A 14 -12.537 -14.440 3.264 1.00 10.00 C ATOM 202 O LYS A 14 -13.400 -15.258 2.972 1.00 10.00 O ATOM 203 CB LYS A 14 -10.149 -14.664 4.078 1.00 10.00 C ATOM 204 CG LYS A 14 -9.416 -15.986 4.283 1.00 10.00 C ATOM 205 CD LYS A 14 -8.105 -15.998 3.487 1.00 10.00 C ATOM 206 CE LYS A 14 -7.032 -15.149 4.190 1.00 10.00 C ATOM 207 NZ LYS A 14 -5.714 -15.825 4.185 1.00 10.00 N ATOM 0 H LYS A 14 -9.795 -13.351 2.010 1.00 10.00 H new ATOM 0 HA LYS A 14 -11.084 -15.767 2.503 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -9.426 -13.863 3.927 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -10.717 -14.416 4.975 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -9.207 -16.133 5.343 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -10.050 -16.814 3.965 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -7.750 -17.023 3.377 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -8.280 -15.612 2.483 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -6.948 -14.183 3.693 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -7.338 -14.953 5.218 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -5.261 -15.708 5.114 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -5.844 -16.838 3.988 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -5.111 -15.404 3.450 1.00 10.00 H new ATOM 221 N GLU A 15 -12.790 -13.281 3.871 1.00 10.00 N ATOM 222 CA GLU A 15 -14.157 -12.834 4.195 1.00 10.00 C ATOM 223 C GLU A 15 -15.052 -12.726 2.943 1.00 10.00 C ATOM 224 O GLU A 15 -16.269 -12.784 3.005 1.00 10.00 O ATOM 225 CB GLU A 15 -14.087 -11.500 4.955 1.00 10.00 C ATOM 226 CG GLU A 15 -15.452 -11.104 5.554 1.00 10.00 C ATOM 227 CD GLU A 15 -16.370 -10.329 4.580 1.00 10.00 C ATOM 228 OE1 GLU A 15 -15.840 -9.460 3.850 1.00 10.00 O ATOM 229 OE2 GLU A 15 -17.604 -10.543 4.610 1.00 10.00 O ATOM 0 H GLU A 15 -12.062 -12.624 4.153 1.00 10.00 H new ATOM 0 HA GLU A 15 -14.623 -13.587 4.831 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -13.349 -11.576 5.754 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -13.746 -10.715 4.280 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -15.968 -12.006 5.882 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -15.284 -10.493 6.441 1.00 10.00 H new ATOM 236 N CYS A 16 -14.462 -12.665 1.756 1.00 10.00 N ATOM 237 CA CYS A 16 -15.204 -12.583 0.521 1.00 10.00 C ATOM 238 C CYS A 16 -15.729 -13.957 0.120 1.00 10.00 C ATOM 239 O CYS A 16 -16.920 -14.184 -0.033 1.00 10.00 O ATOM 240 CB CYS A 16 -14.344 -12.018 -0.596 1.00 10.00 C ATOM 241 SG CYS A 16 -15.327 -11.664 -2.075 1.00 10.00 S ATOM 0 H CYS A 16 -13.450 -12.672 1.631 1.00 10.00 H new ATOM 0 HA CYS A 16 -16.047 -11.912 0.684 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -13.856 -11.105 -0.255 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -13.555 -12.728 -0.844 1.00 10.00 H new ATOM 246 N SER A 17 -14.825 -14.898 -0.146 1.00 10.00 N ATOM 247 CA SER A 17 -15.172 -16.281 -0.455 1.00 10.00 C ATOM 248 C SER A 17 -16.026 -16.920 0.643 1.00 10.00 C ATOM 249 O SER A 17 -16.765 -17.848 0.332 1.00 10.00 O ATOM 250 CB SER A 17 -13.914 -17.130 -0.646 1.00 10.00 C ATOM 251 OG SER A 17 -13.953 -17.791 -1.899 1.00 10.00 O ATOM 0 H SER A 17 -13.821 -14.718 -0.153 1.00 10.00 H new ATOM 0 HA SER A 17 -15.749 -16.253 -1.379 1.00 10.00 H new ATOM 0 HB2 SER A 17 -13.028 -16.498 -0.588 1.00 10.00 H new ATOM 0 HB3 SER A 17 -13.836 -17.863 0.157 1.00 10.00 H new ATOM 0 HG SER A 17 -13.142 -18.330 -2.010 1.00 10.00 H new ATOM 257 N ASP A 18 -15.955 -16.416 1.883 1.00 10.00 N ATOM 258 CA ASP A 18 -16.857 -16.765 2.992 1.00 10.00 C ATOM 259 C ASP A 18 -18.322 -16.629 2.585 1.00 10.00 C ATOM 260 O ASP A 18 -19.127 -17.501 2.914 1.00 10.00 O ATOM 261 CB ASP A 18 -16.578 -15.885 4.217 1.00 10.00 C ATOM 262 CG ASP A 18 -17.757 -15.826 5.204 1.00 10.00 C ATOM 263 OD1 ASP A 18 -18.677 -15.005 4.986 1.00 10.00 O ATOM 264 OD2 ASP A 18 -17.733 -16.633 6.159 1.00 10.00 O ATOM 0 H ASP A 18 -15.247 -15.733 2.151 1.00 10.00 H new ATOM 0 HA ASP A 18 -16.666 -17.807 3.249 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -15.697 -16.264 4.736 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -16.341 -14.875 3.884 1.00 10.00 H new ATOM 269 N LYS A 19 -18.661 -15.621 1.763 1.00 10.00 N ATOM 270 CA LYS A 19 -20.010 -15.451 1.237 1.00 10.00 C ATOM 271 C LYS A 19 -20.480 -16.642 0.404 1.00 10.00 C ATOM 272 O LYS A 19 -21.643 -16.688 0.003 1.00 10.00 O ATOM 273 CB LYS A 19 -20.079 -14.138 0.447 1.00 10.00 C ATOM 274 CG LYS A 19 -20.808 -13.027 1.197 1.00 10.00 C ATOM 275 CD LYS A 19 -22.121 -12.675 0.501 1.00 10.00 C ATOM 276 CE LYS A 19 -22.412 -11.186 0.676 1.00 10.00 C ATOM 277 NZ LYS A 19 -23.823 -10.974 1.058 1.00 10.00 N ATOM 0 H LYS A 19 -18.003 -14.907 1.450 1.00 10.00 H new ATOM 0 HA LYS A 19 -20.700 -15.402 2.080 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -19.067 -13.807 0.214 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -20.582 -14.318 -0.503 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -21.007 -13.343 2.221 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -20.173 -12.143 1.254 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -22.060 -12.921 -0.559 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -22.936 -13.266 0.919 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -21.756 -10.769 1.440 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -22.197 -10.656 -0.252 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -24.002 -9.956 1.173 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -24.444 -11.354 0.316 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -24.017 -11.463 1.955 1.00 10.00 H new ATOM 291 N GLY A 20 -19.561 -17.550 0.078 1.00 10.00 N ATOM 292 CA GLY A 20 -19.780 -18.750 -0.712 1.00 10.00 C ATOM 293 C GLY A 20 -19.814 -18.439 -2.203 1.00 10.00 C ATOM 294 O GLY A 20 -20.312 -19.227 -3.003 1.00 10.00 O ATOM 0 H GLY A 20 -18.590 -17.458 0.378 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.988 -19.471 -0.508 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -20.720 -19.216 -0.415 1.00 10.00 H new ATOM 298 N ASN A 21 -19.311 -17.262 -2.585 1.00 10.00 N ATOM 299 CA ASN A 21 -19.228 -16.842 -3.968 1.00 10.00 C ATOM 300 C ASN A 21 -18.048 -17.501 -4.691 1.00 10.00 C ATOM 301 O ASN A 21 -17.184 -18.151 -4.100 1.00 10.00 O ATOM 302 CB ASN A 21 -19.150 -15.313 -4.035 1.00 10.00 C ATOM 303 CG ASN A 21 -20.477 -14.685 -4.399 1.00 10.00 C ATOM 304 OD1 ASN A 21 -21.153 -15.081 -5.329 1.00 10.00 O ATOM 305 ND2 ASN A 21 -20.847 -13.622 -3.734 1.00 10.00 N ATOM 0 H ASN A 21 -18.948 -16.572 -1.927 1.00 10.00 H new ATOM 0 HA ASN A 21 -20.129 -17.170 -4.487 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -18.820 -14.926 -3.071 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -18.399 -15.022 -4.770 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -21.700 -13.128 -3.996 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -20.283 -13.287 -2.953 1.00 10.00 H new ATOM 312 N GLY A 22 -17.959 -17.234 -5.993 1.00 10.00 N ATOM 313 CA GLY A 22 -16.837 -17.696 -6.803 1.00 10.00 C ATOM 314 C GLY A 22 -15.575 -16.887 -6.543 1.00 10.00 C ATOM 315 O GLY A 22 -15.639 -15.681 -6.319 1.00 10.00 O ATOM 0 H GLY A 22 -18.655 -16.697 -6.510 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -16.644 -18.747 -6.589 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -17.100 -17.628 -7.859 1.00 10.00 H new ATOM 319 N PHE A 23 -14.416 -17.537 -6.671 1.00 10.00 N ATOM 320 CA PHE A 23 -13.098 -16.947 -6.452 1.00 10.00 C ATOM 321 C PHE A 23 -12.878 -15.714 -7.302 1.00 10.00 C ATOM 322 O PHE A 23 -12.611 -14.671 -6.729 1.00 10.00 O ATOM 323 CB PHE A 23 -12.008 -17.958 -6.803 1.00 10.00 C ATOM 324 CG PHE A 23 -12.232 -19.318 -6.213 1.00 10.00 C ATOM 325 CD1 PHE A 23 -11.901 -19.566 -4.873 1.00 10.00 C ATOM 326 CD2 PHE A 23 -12.821 -20.320 -7.003 1.00 10.00 C ATOM 327 CE1 PHE A 23 -12.130 -20.836 -4.327 1.00 10.00 C ATOM 328 CE2 PHE A 23 -13.055 -21.587 -6.454 1.00 10.00 C ATOM 329 CZ PHE A 23 -12.701 -21.847 -5.119 1.00 10.00 C ATOM 0 H PHE A 23 -14.370 -18.520 -6.939 1.00 10.00 H new ATOM 0 HA PHE A 23 -13.049 -16.666 -5.400 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -11.945 -18.048 -7.887 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -11.047 -17.576 -6.458 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -11.472 -18.783 -4.265 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -13.092 -20.114 -8.028 1.00 10.00 H new ATOM 0 HE1 PHE A 23 -11.868 -21.038 -3.299 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -13.506 -22.362 -7.055 1.00 10.00 H new ATOM 0 HZ PHE A 23 -12.868 -22.828 -4.700 1.00 10.00 H new ATOM 339 N THR A 24 -13.000 -15.848 -8.628 1.00 10.00 N ATOM 340 CA THR A 24 -12.860 -14.771 -9.616 1.00 10.00 C ATOM 341 C THR A 24 -13.700 -13.565 -9.248 1.00 10.00 C ATOM 342 O THR A 24 -13.176 -12.473 -9.103 1.00 10.00 O ATOM 343 CB THR A 24 -13.232 -15.271 -11.026 1.00 10.00 C ATOM 344 OG1 THR A 24 -12.048 -15.610 -11.688 1.00 10.00 O ATOM 345 CG2 THR A 24 -13.979 -14.271 -11.919 1.00 10.00 C ATOM 0 H THR A 24 -13.208 -16.748 -9.060 1.00 10.00 H new ATOM 0 HA THR A 24 -11.814 -14.464 -9.617 1.00 10.00 H new ATOM 0 HB THR A 24 -13.916 -16.105 -10.866 1.00 10.00 H new ATOM 0 HG1 THR A 24 -12.258 -15.933 -12.589 1.00 10.00 H new ATOM 0 HG21 THR A 24 -14.188 -14.731 -12.885 1.00 10.00 H new ATOM 0 HG22 THR A 24 -14.917 -13.987 -11.442 1.00 10.00 H new ATOM 0 HG23 THR A 24 -13.363 -13.384 -12.066 1.00 10.00 H new ATOM 353 N PHE A 25 -15.009 -13.761 -9.090 1.00 10.00 N ATOM 354 CA PHE A 25 -15.918 -12.704 -8.683 1.00 10.00 C ATOM 355 C PHE A 25 -15.434 -12.056 -7.397 1.00 10.00 C ATOM 356 O PHE A 25 -15.322 -10.841 -7.332 1.00 10.00 O ATOM 357 CB PHE A 25 -17.304 -13.310 -8.485 1.00 10.00 C ATOM 358 CG PHE A 25 -18.261 -12.379 -7.775 1.00 10.00 C ATOM 359 CD1 PHE A 25 -18.886 -11.334 -8.476 1.00 10.00 C ATOM 360 CD2 PHE A 25 -18.469 -12.512 -6.390 1.00 10.00 C ATOM 361 CE1 PHE A 25 -19.774 -10.473 -7.809 1.00 10.00 C ATOM 362 CE2 PHE A 25 -19.338 -11.638 -5.721 1.00 10.00 C ATOM 363 CZ PHE A 25 -20.016 -10.638 -6.434 1.00 10.00 C ATOM 0 H PHE A 25 -15.464 -14.661 -9.242 1.00 10.00 H new ATOM 0 HA PHE A 25 -15.958 -11.932 -9.452 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -17.720 -13.577 -9.457 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -17.212 -14.233 -7.913 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -18.684 -11.192 -9.527 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -17.958 -13.289 -5.841 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -20.271 -9.684 -8.353 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -19.485 -11.735 -4.656 1.00 10.00 H new ATOM 0 HZ PHE A 25 -20.722 -9.996 -5.928 1.00 10.00 H new ATOM 373 N CYS A 26 -15.109 -12.874 -6.396 1.00 10.00 N ATOM 374 CA CYS A 26 -14.564 -12.393 -5.159 1.00 10.00 C ATOM 375 C CYS A 26 -13.268 -11.635 -5.365 1.00 10.00 C ATOM 376 O CYS A 26 -13.044 -10.678 -4.669 1.00 10.00 O ATOM 377 CB CYS A 26 -14.369 -13.552 -4.188 1.00 10.00 C ATOM 378 SG CYS A 26 -15.654 -13.493 -2.938 1.00 10.00 S ATOM 0 H CYS A 26 -15.222 -13.887 -6.435 1.00 10.00 H new ATOM 0 HA CYS A 26 -15.278 -11.689 -4.732 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -14.408 -14.501 -4.723 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -13.386 -13.490 -3.720 1.00 10.00 H new ATOM 383 N GLU A 27 -12.433 -12.030 -6.312 1.00 10.00 N ATOM 384 CA GLU A 27 -11.181 -11.387 -6.683 1.00 10.00 C ATOM 385 C GLU A 27 -11.425 -10.030 -7.322 1.00 10.00 C ATOM 386 O GLU A 27 -11.150 -9.024 -6.689 1.00 10.00 O ATOM 387 CB GLU A 27 -10.383 -12.295 -7.633 1.00 10.00 C ATOM 388 CG GLU A 27 -9.124 -12.863 -6.981 1.00 10.00 C ATOM 389 CD GLU A 27 -7.972 -13.062 -7.986 1.00 10.00 C ATOM 390 OE1 GLU A 27 -8.260 -13.171 -9.201 1.00 10.00 O ATOM 391 OE2 GLU A 27 -6.821 -13.189 -7.508 1.00 10.00 O ATOM 0 H GLU A 27 -12.622 -12.858 -6.877 1.00 10.00 H new ATOM 0 HA GLU A 27 -10.600 -11.226 -5.775 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -11.019 -13.116 -7.964 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -10.104 -11.729 -8.522 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -8.796 -12.192 -6.187 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -9.361 -13.818 -6.513 1.00 10.00 H new ATOM 398 N MET A 28 -12.045 -9.992 -8.507 1.00 10.00 N ATOM 399 CA MET A 28 -12.413 -8.767 -9.225 1.00 10.00 C ATOM 400 C MET A 28 -13.149 -7.772 -8.329 1.00 10.00 C ATOM 401 O MET A 28 -13.112 -6.564 -8.554 1.00 10.00 O ATOM 402 CB MET A 28 -13.321 -9.134 -10.411 1.00 10.00 C ATOM 403 CG MET A 28 -12.724 -8.719 -11.748 1.00 10.00 C ATOM 404 SD MET A 28 -13.565 -9.560 -13.118 1.00 10.00 S ATOM 405 CE MET A 28 -13.292 -8.345 -14.425 1.00 10.00 C ATOM 0 H MET A 28 -12.313 -10.839 -9.008 1.00 10.00 H new ATOM 0 HA MET A 28 -11.493 -8.293 -9.567 1.00 10.00 H new ATOM 0 HB2 MET A 28 -13.496 -10.210 -10.412 1.00 10.00 H new ATOM 0 HB3 MET A 28 -14.291 -8.654 -10.285 1.00 10.00 H new ATOM 0 HG2 MET A 28 -12.810 -7.639 -11.870 1.00 10.00 H new ATOM 0 HG3 MET A 28 -11.661 -8.958 -11.766 1.00 10.00 H new ATOM 0 HE1 MET A 28 -13.746 -8.698 -15.351 1.00 10.00 H new ATOM 0 HE2 MET A 28 -13.744 -7.395 -14.139 1.00 10.00 H new ATOM 0 HE3 MET A 28 -12.221 -8.207 -14.575 1.00 10.00 H new ATOM 415 N LYS A 29 -13.848 -8.290 -7.312 1.00 10.00 N ATOM 416 CA LYS A 29 -14.515 -7.487 -6.308 1.00 10.00 C ATOM 417 C LYS A 29 -13.571 -7.040 -5.211 1.00 10.00 C ATOM 418 O LYS A 29 -13.461 -5.846 -5.042 1.00 10.00 O ATOM 419 CB LYS A 29 -15.723 -8.230 -5.762 1.00 10.00 C ATOM 420 CG LYS A 29 -16.751 -7.224 -5.246 1.00 10.00 C ATOM 421 CD LYS A 29 -16.557 -6.894 -3.757 1.00 10.00 C ATOM 422 CE LYS A 29 -17.861 -7.159 -3.010 1.00 10.00 C ATOM 423 NZ LYS A 29 -18.693 -5.937 -2.972 1.00 10.00 N ATOM 0 H LYS A 29 -13.961 -9.294 -7.171 1.00 10.00 H new ATOM 0 HA LYS A 29 -14.868 -6.573 -6.785 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -16.165 -8.850 -6.542 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -15.418 -8.899 -4.958 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -16.681 -6.306 -5.830 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -17.754 -7.624 -5.399 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -15.755 -7.502 -3.339 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -16.262 -5.851 -3.639 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -18.409 -7.965 -3.498 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -17.644 -7.491 -1.994 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -19.577 -6.134 -2.460 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -18.174 -5.178 -2.486 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -18.915 -5.638 -3.943 1.00 10.00 H new ATOM 437 N CYS A 30 -12.935 -7.956 -4.484 1.00 10.00 N ATOM 438 CA CYS A 30 -11.893 -7.705 -3.482 1.00 10.00 C ATOM 439 C CYS A 30 -10.826 -6.721 -3.971 1.00 10.00 C ATOM 440 O CYS A 30 -10.233 -5.996 -3.178 1.00 10.00 O ATOM 441 CB CYS A 30 -11.193 -9.012 -3.114 1.00 10.00 C ATOM 442 SG CYS A 30 -12.113 -10.092 -2.010 1.00 10.00 S ATOM 0 H CYS A 30 -13.142 -8.950 -4.581 1.00 10.00 H new ATOM 0 HA CYS A 30 -12.397 -7.270 -2.619 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -10.974 -9.559 -4.031 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -10.236 -8.774 -2.649 1.00 10.00 H new ATOM 0 HG CYS A 30 -13.033 -10.718 -2.682 1.00 10.00 H new ATOM 447 N ASP A 31 -10.612 -6.693 -5.286 1.00 10.00 N ATOM 448 CA ASP A 31 -9.761 -5.739 -5.970 1.00 10.00 C ATOM 449 C ASP A 31 -10.297 -4.327 -5.747 1.00 10.00 C ATOM 450 O ASP A 31 -9.706 -3.496 -5.069 1.00 10.00 O ATOM 451 CB ASP A 31 -9.708 -6.087 -7.475 1.00 10.00 C ATOM 452 CG ASP A 31 -8.379 -5.698 -8.121 1.00 10.00 C ATOM 453 OD1 ASP A 31 -7.379 -5.543 -7.385 1.00 10.00 O ATOM 454 OD2 ASP A 31 -8.366 -5.594 -9.365 1.00 10.00 O ATOM 0 H ASP A 31 -11.046 -7.362 -5.922 1.00 10.00 H new ATOM 0 HA ASP A 31 -8.748 -5.786 -5.571 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -9.870 -7.157 -7.603 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -10.522 -5.577 -7.991 1.00 10.00 H new ATOM 459 N THR A 32 -11.495 -4.059 -6.261 1.00 10.00 N ATOM 460 CA THR A 32 -12.159 -2.766 -6.092 1.00 10.00 C ATOM 461 C THR A 32 -12.649 -2.530 -4.662 1.00 10.00 C ATOM 462 O THR A 32 -12.852 -1.377 -4.302 1.00 10.00 O ATOM 463 CB THR A 32 -13.273 -2.612 -7.146 1.00 10.00 C ATOM 464 OG1 THR A 32 -12.755 -2.002 -8.302 1.00 10.00 O ATOM 465 CG2 THR A 32 -14.431 -1.698 -6.756 1.00 10.00 C ATOM 0 H THR A 32 -12.034 -4.731 -6.807 1.00 10.00 H new ATOM 0 HA THR A 32 -11.423 -1.980 -6.261 1.00 10.00 H new ATOM 0 HB THR A 32 -13.636 -3.632 -7.274 1.00 10.00 H new ATOM 0 HG1 THR A 32 -13.467 -1.908 -8.969 1.00 10.00 H new ATOM 0 HG21 THR A 32 -15.156 -1.662 -7.569 1.00 10.00 H new ATOM 0 HG22 THR A 32 -14.912 -2.084 -5.857 1.00 10.00 H new ATOM 0 HG23 THR A 32 -14.053 -0.694 -6.563 1.00 10.00 H new ATOM 473 N ASP A 33 -12.805 -3.580 -3.853 1.00 10.00 N ATOM 474 CA ASP A 33 -13.255 -3.552 -2.465 1.00 10.00 C ATOM 475 C ASP A 33 -12.350 -2.632 -1.668 1.00 10.00 C ATOM 476 O ASP A 33 -12.735 -1.510 -1.337 1.00 10.00 O ATOM 477 CB ASP A 33 -13.252 -4.968 -1.863 1.00 10.00 C ATOM 478 CG ASP A 33 -13.630 -5.025 -0.381 1.00 10.00 C ATOM 479 OD1 ASP A 33 -12.833 -4.530 0.445 1.00 10.00 O ATOM 480 OD2 ASP A 33 -14.713 -5.590 -0.111 1.00 10.00 O ATOM 0 H ASP A 33 -12.608 -4.529 -4.171 1.00 10.00 H new ATOM 0 HA ASP A 33 -14.278 -3.177 -2.426 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -13.946 -5.591 -2.427 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -12.260 -5.401 -1.989 1.00 10.00 H new ATOM 485 N CYS A 34 -11.128 -3.114 -1.423 1.00 10.00 N ATOM 486 CA CYS A 34 -10.187 -2.358 -0.636 1.00 10.00 C ATOM 487 C CYS A 34 -9.792 -1.104 -1.410 1.00 10.00 C ATOM 488 O CYS A 34 -9.766 -0.017 -0.835 1.00 10.00 O ATOM 489 CB CYS A 34 -8.984 -3.228 -0.269 1.00 10.00 C ATOM 490 SG CYS A 34 -8.077 -2.609 1.170 1.00 10.00 S ATOM 0 H CYS A 34 -10.783 -4.013 -1.759 1.00 10.00 H new ATOM 0 HA CYS A 34 -10.641 -2.044 0.304 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -9.325 -4.244 -0.068 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -8.308 -3.282 -1.122 1.00 10.00 H new