USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 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 -117:sc= -0.164! USER MOD Set 1.2: A 30 CYS SG : rot -74:sc= -2.67! USER MOD Single : A 4 GLN : amide:sc= -0.0171 K(o=-0.017,f=-0.59) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -0.218 (180deg=-0.991) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.26 USER MOD Single : A 11 THR OG1 : rot 93:sc= 0.871 USER MOD Single : A 13 HIS : no HD1:sc= -0.228 K(o=-0.23,f=-6.1!) 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= -0.35 X(o=-0.35,f=-0.3) USER MOD Single : A 24 THR OG1 : rot 74:sc= 1.54 USER MOD Single : A 28 MET CE :methyl -115:sc= 0 (180deg=-0.044) 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 1.924 2.874 -4.386 1.00 10.00 N ATOM 31 CA ALA A 3 0.938 3.487 -5.284 1.00 10.00 C ATOM 32 C ALA A 3 0.211 4.655 -4.635 1.00 10.00 C ATOM 33 O ALA A 3 0.194 5.726 -5.207 1.00 10.00 O ATOM 34 CB ALA A 3 -0.096 2.457 -5.702 1.00 10.00 C ATOM 0 HA ALA A 3 1.489 3.859 -6.148 1.00 10.00 H new ATOM 0 HB1 ALA A 3 -0.823 2.921 -6.368 1.00 10.00 H new ATOM 0 HB2 ALA A 3 0.398 1.635 -6.220 1.00 10.00 H new ATOM 0 HB3 ALA A 3 -0.606 2.074 -4.818 1.00 10.00 H new ATOM 40 N GLN A 4 -0.287 4.475 -3.403 1.00 10.00 N ATOM 41 CA GLN A 4 -0.896 5.556 -2.603 1.00 10.00 C ATOM 42 C GLN A 4 -0.048 6.833 -2.559 1.00 10.00 C ATOM 43 O GLN A 4 -0.566 7.940 -2.522 1.00 10.00 O ATOM 44 CB GLN A 4 -1.112 5.052 -1.168 1.00 10.00 C ATOM 45 CG GLN A 4 -2.403 4.230 -1.056 1.00 10.00 C ATOM 46 CD GLN A 4 -3.642 5.081 -0.784 1.00 10.00 C ATOM 47 OE1 GLN A 4 -3.635 6.026 -0.021 1.00 10.00 O ATOM 48 NE2 GLN A 4 -4.772 4.696 -1.317 1.00 10.00 N ATOM 0 H GLN A 4 -0.280 3.572 -2.928 1.00 10.00 H new ATOM 0 HA GLN A 4 -1.839 5.816 -3.084 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -0.262 4.442 -0.862 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -1.158 5.900 -0.485 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -2.551 3.671 -1.980 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -2.291 3.498 -0.256 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -4.789 3.904 -1.959 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -5.636 5.188 -1.091 1.00 10.00 H new ATOM 57 N PHE A 5 1.271 6.664 -2.615 1.00 10.00 N ATOM 58 CA PHE A 5 2.239 7.735 -2.737 1.00 10.00 C ATOM 59 C PHE A 5 2.541 8.123 -4.172 1.00 10.00 C ATOM 60 O PHE A 5 2.584 9.299 -4.464 1.00 10.00 O ATOM 61 CB PHE A 5 3.525 7.246 -2.105 1.00 10.00 C ATOM 62 CG PHE A 5 4.499 8.351 -1.874 1.00 10.00 C ATOM 63 CD1 PHE A 5 5.334 8.817 -2.912 1.00 10.00 C ATOM 64 CD2 PHE A 5 4.586 8.879 -0.583 1.00 10.00 C ATOM 65 CE1 PHE A 5 6.255 9.839 -2.641 1.00 10.00 C ATOM 66 CE2 PHE A 5 5.541 9.857 -0.316 1.00 10.00 C ATOM 67 CZ PHE A 5 6.340 10.379 -1.349 1.00 10.00 C ATOM 0 H PHE A 5 1.704 5.741 -2.575 1.00 10.00 H new ATOM 0 HA PHE A 5 1.823 8.617 -2.251 1.00 10.00 H new ATOM 0 HB2 PHE A 5 3.299 6.760 -1.156 1.00 10.00 H new ATOM 0 HB3 PHE A 5 3.980 6.493 -2.748 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.264 8.392 -3.902 1.00 10.00 H new ATOM 0 HD2 PHE A 5 3.923 8.534 0.196 1.00 10.00 H new ATOM 0 HE1 PHE A 5 6.898 10.210 -3.426 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.669 10.218 0.694 1.00 10.00 H new ATOM 0 HZ PHE A 5 7.018 11.195 -1.148 1.00 10.00 H new ATOM 77 N LYS A 6 2.716 7.174 -5.089 1.00 10.00 N ATOM 78 CA LYS A 6 2.926 7.414 -6.517 1.00 10.00 C ATOM 79 C LYS A 6 1.792 8.203 -7.130 1.00 10.00 C ATOM 80 O LYS A 6 2.045 9.005 -8.009 1.00 10.00 O ATOM 81 CB LYS A 6 3.096 6.088 -7.276 1.00 10.00 C ATOM 82 CG LYS A 6 4.474 6.014 -7.936 1.00 10.00 C ATOM 83 CD LYS A 6 5.481 5.226 -7.069 1.00 10.00 C ATOM 84 CE LYS A 6 6.580 4.588 -7.920 1.00 10.00 C ATOM 85 NZ LYS A 6 6.000 3.652 -8.921 1.00 10.00 N ATOM 0 H LYS A 6 2.716 6.182 -4.851 1.00 10.00 H new ATOM 0 HA LYS A 6 3.839 8.002 -6.606 1.00 10.00 H new ATOM 0 HB2 LYS A 6 2.971 5.251 -6.588 1.00 10.00 H new ATOM 0 HB3 LYS A 6 2.319 5.996 -8.035 1.00 10.00 H new ATOM 0 HG2 LYS A 6 4.385 5.539 -8.913 1.00 10.00 H new ATOM 0 HG3 LYS A 6 4.851 7.023 -8.106 1.00 10.00 H new ATOM 0 HD2 LYS A 6 5.931 5.894 -6.335 1.00 10.00 H new ATOM 0 HD3 LYS A 6 4.954 4.450 -6.513 1.00 10.00 H new ATOM 0 HE2 LYS A 6 7.148 5.366 -8.430 1.00 10.00 H new ATOM 0 HE3 LYS A 6 7.279 4.052 -7.277 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 6.680 2.891 -9.120 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 5.122 3.242 -8.544 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 5.792 4.168 -9.799 1.00 10.00 H new ATOM 99 N GLU A 7 0.587 8.056 -6.603 1.00 10.00 N ATOM 100 CA GLU A 7 -0.555 8.859 -6.973 1.00 10.00 C ATOM 101 C GLU A 7 -0.504 10.225 -6.332 1.00 10.00 C ATOM 102 O GLU A 7 -0.862 11.177 -7.000 1.00 10.00 O ATOM 103 CB GLU A 7 -1.870 8.183 -6.571 1.00 10.00 C ATOM 104 CG GLU A 7 -2.616 7.681 -7.807 1.00 10.00 C ATOM 105 CD GLU A 7 -4.042 7.232 -7.452 1.00 10.00 C ATOM 106 OE1 GLU A 7 -4.227 6.701 -6.330 1.00 10.00 O ATOM 107 OE2 GLU A 7 -4.928 7.409 -8.317 1.00 10.00 O ATOM 0 H GLU A 7 0.377 7.357 -5.890 1.00 10.00 H new ATOM 0 HA GLU A 7 -0.516 8.965 -8.057 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -1.666 7.349 -5.899 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -2.495 8.888 -6.024 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -2.657 8.472 -8.556 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -2.070 6.849 -8.251 1.00 10.00 H new ATOM 114 N CYS A 8 -0.023 10.357 -5.096 1.00 10.00 N ATOM 115 CA CYS A 8 0.155 11.667 -4.494 1.00 10.00 C ATOM 116 C CYS A 8 1.287 12.404 -5.161 1.00 10.00 C ATOM 117 O CYS A 8 1.092 13.544 -5.459 1.00 10.00 O ATOM 118 CB CYS A 8 0.478 11.526 -3.017 1.00 10.00 C ATOM 119 SG CYS A 8 -0.243 12.842 -2.012 1.00 10.00 S ATOM 0 H CYS A 8 0.247 9.575 -4.500 1.00 10.00 H new ATOM 0 HA CYS A 8 -0.773 12.224 -4.621 1.00 10.00 H new ATOM 0 HB2 CYS A 8 0.114 10.562 -2.661 1.00 10.00 H new ATOM 0 HB3 CYS A 8 1.560 11.526 -2.885 1.00 10.00 H new ATOM 124 N TYR A 9 2.422 11.801 -5.474 1.00 10.00 N ATOM 125 CA TYR A 9 3.551 12.415 -6.160 1.00 10.00 C ATOM 126 C TYR A 9 3.179 12.873 -7.560 1.00 10.00 C ATOM 127 O TYR A 9 3.400 14.032 -7.887 1.00 10.00 O ATOM 128 CB TYR A 9 4.657 11.369 -6.240 1.00 10.00 C ATOM 129 CG TYR A 9 6.007 11.938 -6.553 1.00 10.00 C ATOM 130 CD1 TYR A 9 6.379 12.225 -7.880 1.00 10.00 C ATOM 131 CD2 TYR A 9 6.905 12.162 -5.500 1.00 10.00 C ATOM 132 CE1 TYR A 9 7.671 12.709 -8.145 1.00 10.00 C ATOM 133 CE2 TYR A 9 8.189 12.629 -5.781 1.00 10.00 C ATOM 134 CZ TYR A 9 8.589 12.916 -7.087 1.00 10.00 C ATOM 135 OH TYR A 9 9.852 13.384 -7.256 1.00 10.00 O ATOM 0 H TYR A 9 2.591 10.821 -5.246 1.00 10.00 H new ATOM 0 HA TYR A 9 3.873 13.298 -5.609 1.00 10.00 H new ATOM 0 HB2 TYR A 9 4.709 10.836 -5.291 1.00 10.00 H new ATOM 0 HB3 TYR A 9 4.396 10.636 -7.003 1.00 10.00 H new ATOM 0 HD1 TYR A 9 5.677 12.074 -8.687 1.00 10.00 H new ATOM 0 HD2 TYR A 9 6.605 11.975 -4.480 1.00 10.00 H new ATOM 0 HE1 TYR A 9 7.966 12.924 -9.161 1.00 10.00 H new ATOM 0 HE2 TYR A 9 8.889 12.772 -4.971 1.00 10.00 H new ATOM 0 HH TYR A 9 10.297 13.445 -6.385 1.00 10.00 H new ATOM 145 N ASP A 10 2.589 11.983 -8.365 1.00 10.00 N ATOM 146 CA ASP A 10 2.175 12.284 -9.743 1.00 10.00 C ATOM 147 C ASP A 10 1.130 13.403 -9.750 1.00 10.00 C ATOM 148 O ASP A 10 1.272 14.437 -10.411 1.00 10.00 O ATOM 149 CB ASP A 10 1.582 11.016 -10.398 1.00 10.00 C ATOM 150 CG ASP A 10 1.723 11.004 -11.919 1.00 10.00 C ATOM 151 OD1 ASP A 10 2.839 11.331 -12.384 1.00 10.00 O ATOM 152 OD2 ASP A 10 0.723 10.678 -12.596 1.00 10.00 O ATOM 0 H ASP A 10 2.383 11.026 -8.078 1.00 10.00 H new ATOM 0 HA ASP A 10 3.047 12.611 -10.309 1.00 10.00 H new ATOM 0 HB2 ASP A 10 2.077 10.137 -9.986 1.00 10.00 H new ATOM 0 HB3 ASP A 10 0.527 10.939 -10.137 1.00 10.00 H new ATOM 157 N THR A 11 0.086 13.210 -8.942 1.00 10.00 N ATOM 158 CA THR A 11 -1.038 14.135 -8.820 1.00 10.00 C ATOM 159 C THR A 11 -0.597 15.448 -8.196 1.00 10.00 C ATOM 160 O THR A 11 -0.911 16.511 -8.725 1.00 10.00 O ATOM 161 CB THR A 11 -2.178 13.531 -8.005 1.00 10.00 C ATOM 162 OG1 THR A 11 -2.628 12.370 -8.649 1.00 10.00 O ATOM 163 CG2 THR A 11 -3.415 14.399 -7.893 1.00 10.00 C ATOM 0 H THR A 11 -0.002 12.389 -8.343 1.00 10.00 H new ATOM 0 HA THR A 11 -1.404 14.328 -9.828 1.00 10.00 H new ATOM 0 HB THR A 11 -1.756 13.379 -7.011 1.00 10.00 H new ATOM 0 HG1 THR A 11 -2.159 11.591 -8.284 1.00 10.00 H new ATOM 0 HG21 THR A 11 -4.168 13.884 -7.296 1.00 10.00 H new ATOM 0 HG22 THR A 11 -3.155 15.343 -7.414 1.00 10.00 H new ATOM 0 HG23 THR A 11 -3.813 14.595 -8.889 1.00 10.00 H new ATOM 171 N CYS A 12 0.212 15.394 -7.139 1.00 10.00 N ATOM 172 CA CYS A 12 0.823 16.567 -6.532 1.00 10.00 C ATOM 173 C CYS A 12 1.632 17.304 -7.581 1.00 10.00 C ATOM 174 O CYS A 12 1.428 18.495 -7.753 1.00 10.00 O ATOM 175 CB CYS A 12 1.677 16.190 -5.318 1.00 10.00 C ATOM 176 SG CYS A 12 2.380 17.632 -4.492 1.00 10.00 S ATOM 0 H CYS A 12 0.463 14.520 -6.677 1.00 10.00 H new ATOM 0 HA CYS A 12 0.039 17.228 -6.163 1.00 10.00 H new ATOM 0 HB2 CYS A 12 1.067 15.631 -4.609 1.00 10.00 H new ATOM 0 HB3 CYS A 12 2.483 15.529 -5.636 1.00 10.00 H new ATOM 0 HG CYS A 12 3.677 17.584 -4.564 1.00 10.00 H new ATOM 181 N HIS A 13 2.440 16.603 -8.391 1.00 10.00 N ATOM 182 CA HIS A 13 3.182 17.180 -9.506 1.00 10.00 C ATOM 183 C HIS A 13 2.291 17.932 -10.471 1.00 10.00 C ATOM 184 O HIS A 13 2.736 18.952 -10.969 1.00 10.00 O ATOM 185 CB HIS A 13 3.943 16.122 -10.293 1.00 10.00 C ATOM 186 CG HIS A 13 5.191 16.677 -10.880 1.00 10.00 C ATOM 187 ND1 HIS A 13 5.347 17.040 -12.197 1.00 10.00 N ATOM 188 CD2 HIS A 13 6.368 16.842 -10.206 1.00 10.00 C ATOM 189 CE1 HIS A 13 6.627 17.411 -12.337 1.00 10.00 C ATOM 190 NE2 HIS A 13 7.259 17.309 -11.148 1.00 10.00 N ATOM 0 H HIS A 13 2.594 15.601 -8.281 1.00 10.00 H new ATOM 0 HA HIS A 13 3.884 17.877 -9.048 1.00 10.00 H new ATOM 0 HB2 HIS A 13 4.187 15.285 -9.639 1.00 10.00 H new ATOM 0 HB3 HIS A 13 3.308 15.730 -11.088 1.00 10.00 H new ATOM 0 HD2 HIS A 13 6.559 16.648 -9.161 1.00 10.00 H new ATOM 0 HE1 HIS A 13 7.083 17.741 -13.259 1.00 10.00 H new ATOM 0 HE2 HIS A 13 8.237 17.540 -10.975 1.00 10.00 H new ATOM 199 N LYS A 14 1.084 17.446 -10.759 1.00 10.00 N ATOM 200 CA LYS A 14 0.089 18.181 -11.559 1.00 10.00 C ATOM 201 C LYS A 14 -0.197 19.569 -11.001 1.00 10.00 C ATOM 202 O LYS A 14 0.219 20.538 -11.625 1.00 10.00 O ATOM 203 CB LYS A 14 -1.189 17.343 -11.673 1.00 10.00 C ATOM 204 CG LYS A 14 -1.477 17.024 -13.127 1.00 10.00 C ATOM 205 CD LYS A 14 -2.363 15.783 -13.184 1.00 10.00 C ATOM 206 CE LYS A 14 -2.812 15.554 -14.623 1.00 10.00 C ATOM 207 NZ LYS A 14 -3.850 14.497 -14.672 1.00 10.00 N ATOM 0 H LYS A 14 0.762 16.530 -10.446 1.00 10.00 H new ATOM 0 HA LYS A 14 0.502 18.341 -12.555 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.079 16.419 -11.105 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.029 17.886 -11.239 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.974 17.866 -13.608 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.547 16.851 -13.668 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.816 14.914 -12.818 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -3.230 15.910 -12.536 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -3.206 16.481 -15.041 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.959 15.265 -15.237 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -4.149 14.349 -15.657 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -3.461 13.611 -14.291 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -4.669 14.789 -14.102 1.00 10.00 H new ATOM 221 N GLU A 15 -0.787 19.659 -9.812 1.00 10.00 N ATOM 222 CA GLU A 15 -0.996 20.951 -9.123 1.00 10.00 C ATOM 223 C GLU A 15 0.328 21.667 -8.752 1.00 10.00 C ATOM 224 O GLU A 15 0.386 22.839 -8.393 1.00 10.00 O ATOM 225 CB GLU A 15 -1.817 20.716 -7.850 1.00 10.00 C ATOM 226 CG GLU A 15 -2.405 22.042 -7.329 1.00 10.00 C ATOM 227 CD GLU A 15 -3.905 21.920 -7.013 1.00 10.00 C ATOM 228 OE1 GLU A 15 -4.660 21.517 -7.932 1.00 10.00 O ATOM 229 OE2 GLU A 15 -4.283 22.195 -5.851 1.00 10.00 O ATOM 0 H GLU A 15 -1.135 18.852 -9.294 1.00 10.00 H new ATOM 0 HA GLU A 15 -1.526 21.602 -9.819 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -2.623 20.011 -8.056 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -1.187 20.265 -7.083 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -1.869 22.349 -6.431 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -2.253 22.824 -8.073 1.00 10.00 H new ATOM 236 N CYS A 16 1.453 20.968 -8.850 1.00 10.00 N ATOM 237 CA CYS A 16 2.762 21.526 -8.609 1.00 10.00 C ATOM 238 C CYS A 16 3.281 22.264 -9.828 1.00 10.00 C ATOM 239 O CYS A 16 3.547 23.451 -9.756 1.00 10.00 O ATOM 240 CB CYS A 16 3.773 20.465 -8.225 1.00 10.00 C ATOM 241 SG CYS A 16 5.275 21.206 -7.555 1.00 10.00 S ATOM 0 H CYS A 16 1.472 19.980 -9.104 1.00 10.00 H new ATOM 0 HA CYS A 16 2.643 22.221 -7.778 1.00 10.00 H new ATOM 0 HB2 CYS A 16 3.336 19.793 -7.487 1.00 10.00 H new ATOM 0 HB3 CYS A 16 4.020 19.862 -9.099 1.00 10.00 H new ATOM 246 N SER A 17 3.503 21.567 -10.947 1.00 10.00 N ATOM 247 CA SER A 17 3.882 22.142 -12.238 1.00 10.00 C ATOM 248 C SER A 17 2.920 23.242 -12.679 1.00 10.00 C ATOM 249 O SER A 17 3.378 24.117 -13.401 1.00 10.00 O ATOM 250 CB SER A 17 3.852 21.080 -13.345 1.00 10.00 C ATOM 251 OG SER A 17 5.061 21.019 -14.072 1.00 10.00 O ATOM 0 H SER A 17 3.420 20.551 -10.978 1.00 10.00 H new ATOM 0 HA SER A 17 4.885 22.544 -12.097 1.00 10.00 H new ATOM 0 HB2 SER A 17 3.649 20.105 -12.902 1.00 10.00 H new ATOM 0 HB3 SER A 17 3.032 21.297 -14.029 1.00 10.00 H new ATOM 0 HG SER A 17 4.993 20.328 -14.763 1.00 10.00 H new ATOM 257 N ASP A 18 1.664 23.249 -12.197 1.00 10.00 N ATOM 258 CA ASP A 18 0.709 24.376 -12.325 1.00 10.00 C ATOM 259 C ASP A 18 1.302 25.716 -11.874 1.00 10.00 C ATOM 260 O ASP A 18 1.125 26.734 -12.546 1.00 10.00 O ATOM 261 CB ASP A 18 -0.561 24.094 -11.504 1.00 10.00 C ATOM 262 CG ASP A 18 -1.352 25.381 -11.181 1.00 10.00 C ATOM 263 OD1 ASP A 18 -2.117 25.810 -12.071 1.00 10.00 O ATOM 264 OD2 ASP A 18 -1.119 25.962 -10.093 1.00 10.00 O ATOM 0 H ASP A 18 1.271 22.453 -11.694 1.00 10.00 H new ATOM 0 HA ASP A 18 0.471 24.457 -13.386 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -1.202 23.406 -12.056 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -0.286 23.597 -10.574 1.00 10.00 H new ATOM 269 N LYS A 19 2.140 25.705 -10.825 1.00 10.00 N ATOM 270 CA LYS A 19 2.876 26.884 -10.387 1.00 10.00 C ATOM 271 C LYS A 19 3.797 27.478 -11.456 1.00 10.00 C ATOM 272 O LYS A 19 4.359 28.554 -11.242 1.00 10.00 O ATOM 273 CB LYS A 19 3.637 26.559 -9.087 1.00 10.00 C ATOM 274 CG LYS A 19 2.956 27.142 -7.849 1.00 10.00 C ATOM 275 CD LYS A 19 3.833 28.227 -7.229 1.00 10.00 C ATOM 276 CE LYS A 19 3.440 28.441 -5.769 1.00 10.00 C ATOM 277 NZ LYS A 19 3.541 29.875 -5.404 1.00 10.00 N ATOM 0 H LYS A 19 2.321 24.874 -10.262 1.00 10.00 H new ATOM 0 HA LYS A 19 2.144 27.668 -10.194 1.00 10.00 H new ATOM 0 HB2 LYS A 19 3.718 25.478 -8.978 1.00 10.00 H new ATOM 0 HB3 LYS A 19 4.652 26.949 -9.157 1.00 10.00 H new ATOM 0 HG2 LYS A 19 1.986 27.559 -8.120 1.00 10.00 H new ATOM 0 HG3 LYS A 19 2.771 26.353 -7.120 1.00 10.00 H new ATOM 0 HD2 LYS A 19 4.882 27.940 -7.294 1.00 10.00 H new ATOM 0 HD3 LYS A 19 3.722 29.158 -7.785 1.00 10.00 H new ATOM 0 HE2 LYS A 19 2.421 28.090 -5.606 1.00 10.00 H new ATOM 0 HE3 LYS A 19 4.088 27.849 -5.122 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 3.270 30.000 -4.408 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 4.520 30.200 -5.540 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 2.904 30.433 -6.008 1.00 10.00 H new ATOM 291 N GLY A 20 4.004 26.731 -12.541 1.00 10.00 N ATOM 292 CA GLY A 20 4.847 27.063 -13.676 1.00 10.00 C ATOM 293 C GLY A 20 6.313 26.781 -13.361 1.00 10.00 C ATOM 294 O GLY A 20 7.206 27.295 -14.026 1.00 10.00 O ATOM 0 H GLY A 20 3.556 25.821 -12.652 1.00 10.00 H new ATOM 0 HA2 GLY A 20 4.539 26.483 -14.546 1.00 10.00 H new ATOM 0 HA3 GLY A 20 4.721 28.115 -13.933 1.00 10.00 H new ATOM 298 N ASN A 21 6.583 26.004 -12.308 1.00 10.00 N ATOM 299 CA ASN A 21 7.932 25.605 -11.946 1.00 10.00 C ATOM 300 C ASN A 21 8.471 24.485 -12.847 1.00 10.00 C ATOM 301 O ASN A 21 7.768 23.877 -13.654 1.00 10.00 O ATOM 302 CB ASN A 21 7.954 25.224 -10.463 1.00 10.00 C ATOM 303 CG ASN A 21 8.530 26.332 -9.609 1.00 10.00 C ATOM 304 OD1 ASN A 21 9.576 26.893 -9.868 1.00 10.00 O ATOM 305 ND2 ASN A 21 7.914 26.607 -8.495 1.00 10.00 N ATOM 0 H ASN A 21 5.864 25.636 -11.685 1.00 10.00 H new ATOM 0 HA ASN A 21 8.606 26.447 -12.104 1.00 10.00 H new ATOM 0 HB2 ASN A 21 6.941 24.997 -10.130 1.00 10.00 H new ATOM 0 HB3 ASN A 21 8.544 24.317 -10.329 1.00 10.00 H new ATOM 0 HD21 ASN A 21 8.310 27.289 -7.848 1.00 10.00 H new ATOM 0 HD22 ASN A 21 7.035 26.141 -8.270 1.00 10.00 H new ATOM 312 N GLY A 22 9.726 24.119 -12.608 1.00 10.00 N ATOM 313 CA GLY A 22 10.323 22.979 -13.290 1.00 10.00 C ATOM 314 C GLY A 22 9.864 21.667 -12.689 1.00 10.00 C ATOM 315 O GLY A 22 9.756 21.558 -11.468 1.00 10.00 O ATOM 0 H GLY A 22 10.346 24.593 -11.951 1.00 10.00 H new ATOM 0 HA2 GLY A 22 10.059 23.008 -14.347 1.00 10.00 H new ATOM 0 HA3 GLY A 22 11.409 23.047 -13.231 1.00 10.00 H new ATOM 319 N PHE A 23 9.692 20.656 -13.545 1.00 10.00 N ATOM 320 CA PHE A 23 9.357 19.293 -13.174 1.00 10.00 C ATOM 321 C PHE A 23 10.244 18.816 -12.039 1.00 10.00 C ATOM 322 O PHE A 23 9.702 18.423 -11.030 1.00 10.00 O ATOM 323 CB PHE A 23 9.449 18.362 -14.394 1.00 10.00 C ATOM 324 CG PHE A 23 10.872 18.003 -14.775 1.00 10.00 C ATOM 325 CD1 PHE A 23 11.694 18.962 -15.404 1.00 10.00 C ATOM 326 CD2 PHE A 23 11.426 16.773 -14.350 1.00 10.00 C ATOM 327 CE1 PHE A 23 13.044 18.666 -15.662 1.00 10.00 C ATOM 328 CE2 PHE A 23 12.771 16.476 -14.611 1.00 10.00 C ATOM 329 CZ PHE A 23 13.576 17.415 -15.285 1.00 10.00 C ATOM 0 H PHE A 23 9.788 20.777 -14.553 1.00 10.00 H new ATOM 0 HA PHE A 23 8.327 19.271 -12.819 1.00 10.00 H new ATOM 0 HB2 PHE A 23 8.895 17.447 -14.185 1.00 10.00 H new ATOM 0 HB3 PHE A 23 8.964 18.841 -15.244 1.00 10.00 H new ATOM 0 HD1 PHE A 23 11.287 19.922 -15.687 1.00 10.00 H new ATOM 0 HD2 PHE A 23 10.810 16.060 -13.822 1.00 10.00 H new ATOM 0 HE1 PHE A 23 13.674 19.396 -16.149 1.00 10.00 H new ATOM 0 HE2 PHE A 23 13.188 15.531 -14.296 1.00 10.00 H new ATOM 0 HZ PHE A 23 14.604 17.176 -15.514 1.00 10.00 H new ATOM 339 N THR A 24 11.557 18.996 -12.135 1.00 10.00 N ATOM 340 CA THR A 24 12.530 18.503 -11.157 1.00 10.00 C ATOM 341 C THR A 24 12.263 19.093 -9.779 1.00 10.00 C ATOM 342 O THR A 24 12.039 18.373 -8.815 1.00 10.00 O ATOM 343 CB THR A 24 13.944 18.844 -11.642 1.00 10.00 C ATOM 344 OG1 THR A 24 14.486 17.710 -12.250 1.00 10.00 O ATOM 345 CG2 THR A 24 14.918 19.239 -10.537 1.00 10.00 C ATOM 0 H THR A 24 11.987 19.499 -12.911 1.00 10.00 H new ATOM 0 HA THR A 24 12.435 17.421 -11.067 1.00 10.00 H new ATOM 0 HB THR A 24 13.829 19.698 -12.309 1.00 10.00 H new ATOM 0 HG1 THR A 24 14.070 17.579 -13.127 1.00 10.00 H new ATOM 0 HG21 THR A 24 15.892 19.462 -10.973 1.00 10.00 H new ATOM 0 HG22 THR A 24 14.542 20.121 -10.018 1.00 10.00 H new ATOM 0 HG23 THR A 24 15.018 18.416 -9.829 1.00 10.00 H new ATOM 353 N PHE A 25 12.263 20.425 -9.691 1.00 10.00 N ATOM 354 CA PHE A 25 11.988 21.132 -8.450 1.00 10.00 C ATOM 355 C PHE A 25 10.620 20.755 -7.890 1.00 10.00 C ATOM 356 O PHE A 25 10.458 20.509 -6.701 1.00 10.00 O ATOM 357 CB PHE A 25 12.035 22.622 -8.731 1.00 10.00 C ATOM 358 CG PHE A 25 11.422 23.449 -7.624 1.00 10.00 C ATOM 359 CD1 PHE A 25 12.163 23.736 -6.461 1.00 10.00 C ATOM 360 CD2 PHE A 25 10.074 23.852 -7.724 1.00 10.00 C ATOM 361 CE1 PHE A 25 11.581 24.499 -5.433 1.00 10.00 C ATOM 362 CE2 PHE A 25 9.485 24.585 -6.681 1.00 10.00 C ATOM 363 CZ PHE A 25 10.249 24.940 -5.555 1.00 10.00 C ATOM 0 H PHE A 25 12.455 21.039 -10.482 1.00 10.00 H new ATOM 0 HA PHE A 25 12.737 20.857 -7.707 1.00 10.00 H new ATOM 0 HB2 PHE A 25 13.072 22.927 -8.874 1.00 10.00 H new ATOM 0 HB3 PHE A 25 11.510 22.827 -9.664 1.00 10.00 H new ATOM 0 HD1 PHE A 25 13.174 23.371 -6.359 1.00 10.00 H new ATOM 0 HD2 PHE A 25 9.496 23.598 -8.600 1.00 10.00 H new ATOM 0 HE1 PHE A 25 12.154 24.746 -4.552 1.00 10.00 H new ATOM 0 HE2 PHE A 25 8.447 24.876 -6.744 1.00 10.00 H new ATOM 0 HZ PHE A 25 9.813 25.553 -4.781 1.00 10.00 H new ATOM 373 N CYS A 26 9.626 20.692 -8.765 1.00 10.00 N ATOM 374 CA CYS A 26 8.332 20.215 -8.384 1.00 10.00 C ATOM 375 C CYS A 26 8.354 18.776 -7.909 1.00 10.00 C ATOM 376 O CYS A 26 7.622 18.480 -6.990 1.00 10.00 O ATOM 377 CB CYS A 26 7.361 20.388 -9.542 1.00 10.00 C ATOM 378 SG CYS A 26 6.319 21.805 -9.206 1.00 10.00 S ATOM 0 H CYS A 26 9.705 20.969 -9.743 1.00 10.00 H new ATOM 0 HA CYS A 26 7.999 20.812 -7.535 1.00 10.00 H new ATOM 0 HB2 CYS A 26 7.906 20.532 -10.475 1.00 10.00 H new ATOM 0 HB3 CYS A 26 6.753 19.491 -9.663 1.00 10.00 H new ATOM 383 N GLU A 27 9.179 17.912 -8.492 1.00 10.00 N ATOM 384 CA GLU A 27 9.377 16.506 -8.154 1.00 10.00 C ATOM 385 C GLU A 27 9.921 16.399 -6.754 1.00 10.00 C ATOM 386 O GLU A 27 9.188 15.946 -5.890 1.00 10.00 O ATOM 387 CB GLU A 27 10.316 15.806 -9.168 1.00 10.00 C ATOM 388 CG GLU A 27 9.574 14.766 -10.002 1.00 10.00 C ATOM 389 CD GLU A 27 9.927 14.868 -11.475 1.00 10.00 C ATOM 390 OE1 GLU A 27 10.999 14.353 -11.859 1.00 10.00 O ATOM 391 OE2 GLU A 27 9.146 15.544 -12.191 1.00 10.00 O ATOM 0 H GLU A 27 9.771 18.198 -9.272 1.00 10.00 H new ATOM 0 HA GLU A 27 8.415 15.996 -8.204 1.00 10.00 H new ATOM 0 HB2 GLU A 27 10.760 16.552 -9.828 1.00 10.00 H new ATOM 0 HB3 GLU A 27 11.135 15.326 -8.633 1.00 10.00 H new ATOM 0 HG2 GLU A 27 9.817 13.768 -9.638 1.00 10.00 H new ATOM 0 HG3 GLU A 27 8.499 14.898 -9.876 1.00 10.00 H new ATOM 398 N MET A 28 11.140 16.878 -6.500 1.00 10.00 N ATOM 399 CA MET A 28 11.748 16.866 -5.160 1.00 10.00 C ATOM 400 C MET A 28 10.825 17.484 -4.099 1.00 10.00 C ATOM 401 O MET A 28 10.791 17.060 -2.948 1.00 10.00 O ATOM 402 CB MET A 28 13.067 17.652 -5.172 1.00 10.00 C ATOM 403 CG MET A 28 12.894 19.099 -5.644 1.00 10.00 C ATOM 404 SD MET A 28 14.386 20.100 -5.739 1.00 10.00 S ATOM 405 CE MET A 28 14.544 20.411 -3.966 1.00 10.00 C ATOM 0 H MET A 28 11.739 17.287 -7.217 1.00 10.00 H new ATOM 0 HA MET A 28 11.924 15.822 -4.902 1.00 10.00 H new ATOM 0 HB2 MET A 28 13.494 17.651 -4.169 1.00 10.00 H new ATOM 0 HB3 MET A 28 13.780 17.146 -5.823 1.00 10.00 H new ATOM 0 HG2 MET A 28 12.432 19.082 -6.631 1.00 10.00 H new ATOM 0 HG3 MET A 28 12.193 19.595 -4.972 1.00 10.00 H new ATOM 0 HE1 MET A 28 14.413 21.475 -3.770 1.00 10.00 H new ATOM 0 HE2 MET A 28 13.782 19.847 -3.428 1.00 10.00 H new ATOM 0 HE3 MET A 28 15.532 20.099 -3.628 1.00 10.00 H new ATOM 415 N LYS A 29 10.094 18.544 -4.471 1.00 10.00 N ATOM 416 CA LYS A 29 9.185 19.212 -3.557 1.00 10.00 C ATOM 417 C LYS A 29 7.980 18.360 -3.286 1.00 10.00 C ATOM 418 O LYS A 29 7.796 18.056 -2.127 1.00 10.00 O ATOM 419 CB LYS A 29 8.751 20.558 -4.090 1.00 10.00 C ATOM 420 CG LYS A 29 8.272 21.427 -2.930 1.00 10.00 C ATOM 421 CD LYS A 29 7.599 22.686 -3.487 1.00 10.00 C ATOM 422 CE LYS A 29 6.072 22.518 -3.455 1.00 10.00 C ATOM 423 NZ LYS A 29 5.529 22.786 -2.095 1.00 10.00 N ATOM 0 H LYS A 29 10.122 18.952 -5.406 1.00 10.00 H new ATOM 0 HA LYS A 29 9.725 19.372 -2.624 1.00 10.00 H new ATOM 0 HB2 LYS A 29 9.580 21.043 -4.605 1.00 10.00 H new ATOM 0 HB3 LYS A 29 7.952 20.433 -4.820 1.00 10.00 H new ATOM 0 HG2 LYS A 29 7.571 20.870 -2.308 1.00 10.00 H new ATOM 0 HG3 LYS A 29 9.114 21.701 -2.294 1.00 10.00 H new ATOM 0 HD2 LYS A 29 7.891 23.556 -2.898 1.00 10.00 H new ATOM 0 HD3 LYS A 29 7.933 22.866 -4.509 1.00 10.00 H new ATOM 0 HE2 LYS A 29 5.614 23.198 -4.173 1.00 10.00 H new ATOM 0 HE3 LYS A 29 5.808 21.506 -3.762 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 4.496 22.665 -2.104 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 5.950 22.120 -1.416 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 5.761 23.760 -1.814 1.00 10.00 H new ATOM 437 N CYS A 30 7.206 17.994 -4.311 1.00 10.00 N ATOM 438 CA CYS A 30 6.118 17.013 -4.250 1.00 10.00 C ATOM 439 C CYS A 30 6.497 15.725 -3.504 1.00 10.00 C ATOM 440 O CYS A 30 5.636 15.105 -2.888 1.00 10.00 O ATOM 441 CB CYS A 30 5.728 16.605 -5.675 1.00 10.00 C ATOM 442 SG CYS A 30 4.685 17.850 -6.465 1.00 10.00 S ATOM 0 H CYS A 30 7.325 18.389 -5.244 1.00 10.00 H new ATOM 0 HA CYS A 30 5.303 17.496 -3.711 1.00 10.00 H new ATOM 0 HB2 CYS A 30 6.629 16.455 -6.270 1.00 10.00 H new ATOM 0 HB3 CYS A 30 5.200 15.652 -5.649 1.00 10.00 H new ATOM 0 HG CYS A 30 3.487 17.794 -5.963 1.00 10.00 H new ATOM 447 N ASP A 31 7.782 15.357 -3.537 1.00 10.00 N ATOM 448 CA ASP A 31 8.366 14.253 -2.775 1.00 10.00 C ATOM 449 C ASP A 31 8.212 14.477 -1.274 1.00 10.00 C ATOM 450 O ASP A 31 7.545 13.733 -0.561 1.00 10.00 O ATOM 451 CB ASP A 31 9.874 14.113 -3.106 1.00 10.00 C ATOM 452 CG ASP A 31 10.406 12.689 -3.024 1.00 10.00 C ATOM 453 OD1 ASP A 31 9.636 11.767 -2.673 1.00 10.00 O ATOM 454 OD2 ASP A 31 11.587 12.546 -3.403 1.00 10.00 O ATOM 0 H ASP A 31 8.468 15.839 -4.118 1.00 10.00 H new ATOM 0 HA ASP A 31 7.836 13.343 -3.055 1.00 10.00 H new ATOM 0 HB2 ASP A 31 10.050 14.496 -4.111 1.00 10.00 H new ATOM 0 HB3 ASP A 31 10.444 14.741 -2.421 1.00 10.00 H new ATOM 459 N THR A 32 8.816 15.562 -0.788 1.00 10.00 N ATOM 460 CA THR A 32 8.717 15.930 0.620 1.00 10.00 C ATOM 461 C THR A 32 7.326 16.433 0.978 1.00 10.00 C ATOM 462 O THR A 32 6.965 16.325 2.145 1.00 10.00 O ATOM 463 CB THR A 32 9.787 16.977 0.968 1.00 10.00 C ATOM 464 OG1 THR A 32 10.971 16.333 1.341 1.00 10.00 O ATOM 465 CG2 THR A 32 9.471 17.884 2.154 1.00 10.00 C ATOM 0 H THR A 32 9.379 16.200 -1.351 1.00 10.00 H new ATOM 0 HA THR A 32 8.894 15.034 1.214 1.00 10.00 H new ATOM 0 HB THR A 32 9.850 17.583 0.064 1.00 10.00 H new ATOM 0 HG1 THR A 32 11.652 17.002 1.561 1.00 10.00 H new ATOM 0 HG21 THR A 32 10.294 18.582 2.308 1.00 10.00 H new ATOM 0 HG22 THR A 32 8.556 18.441 1.952 1.00 10.00 H new ATOM 0 HG23 THR A 32 9.337 17.278 3.050 1.00 10.00 H new ATOM 473 N ASP A 33 6.569 16.992 0.027 1.00 10.00 N ATOM 474 CA ASP A 33 5.192 17.452 0.210 1.00 10.00 C ATOM 475 C ASP A 33 4.349 16.319 0.802 1.00 10.00 C ATOM 476 O ASP A 33 4.031 16.287 1.996 1.00 10.00 O ATOM 477 CB ASP A 33 4.596 17.944 -1.127 1.00 10.00 C ATOM 478 CG ASP A 33 3.135 18.429 -1.034 1.00 10.00 C ATOM 479 OD1 ASP A 33 2.431 18.121 -0.045 1.00 10.00 O ATOM 480 OD2 ASP A 33 2.787 19.233 -1.928 1.00 10.00 O ATOM 0 H ASP A 33 6.912 17.141 -0.922 1.00 10.00 H new ATOM 0 HA ASP A 33 5.187 18.294 0.902 1.00 10.00 H new ATOM 0 HB2 ASP A 33 5.213 18.758 -1.508 1.00 10.00 H new ATOM 0 HB3 ASP A 33 4.652 17.135 -1.855 1.00 10.00 H new ATOM 485 N CYS A 34 3.996 15.370 -0.063 1.00 10.00 N ATOM 486 CA CYS A 34 3.176 14.261 0.356 1.00 10.00 C ATOM 487 C CYS A 34 4.117 13.232 0.948 1.00 10.00 C ATOM 488 O CYS A 34 4.674 12.442 0.212 1.00 10.00 O ATOM 489 CB CYS A 34 2.374 13.717 -0.833 1.00 10.00 C ATOM 490 SG CYS A 34 0.881 12.830 -0.325 1.00 10.00 S ATOM 0 H CYS A 34 4.267 15.356 -1.046 1.00 10.00 H new ATOM 0 HA CYS A 34 2.438 14.554 1.103 1.00 10.00 H new ATOM 0 HB2 CYS A 34 2.095 14.544 -1.486 1.00 10.00 H new ATOM 0 HB3 CYS A 34 3.007 13.049 -1.417 1.00 10.00 H new