USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0141 USER MOD Single : A 23 ASN : amide:sc= 0.489 X(o=0.49,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.27 USER MOD Single : A 28 THR OG1 : rot -140:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.138 1.325 4.095 1.00 0.00 N ATOM 2 CA ASN A 8 -6.325 1.506 5.524 1.00 0.00 C ATOM 3 C ASN A 8 -6.290 0.142 6.217 1.00 0.00 C ATOM 4 O ASN A 8 -6.759 0.003 7.345 1.00 0.00 O ATOM 5 CB ASN A 8 -7.678 2.155 5.825 1.00 0.00 C ATOM 6 CG ASN A 8 -7.515 3.643 6.140 1.00 0.00 C ATOM 7 OD1 ASN A 8 -7.207 4.039 7.252 1.00 0.00 O ATOM 8 ND2 ASN A 8 -7.738 4.444 5.100 1.00 0.00 N ATOM 0 HA ASN A 8 -5.526 2.152 5.889 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.343 2.031 4.970 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.148 1.650 6.669 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.654 5.455 5.208 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.993 4.047 4.196 1.00 0.00 H new ATOM 15 N GLY A 9 -5.730 -0.829 5.512 1.00 0.00 N ATOM 16 CA GLY A 9 -5.628 -2.177 6.044 1.00 0.00 C ATOM 17 C GLY A 9 -5.785 -3.219 4.933 1.00 0.00 C ATOM 18 O GLY A 9 -4.982 -4.145 4.829 1.00 0.00 O ATOM 0 H GLY A 9 -5.342 -0.709 4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.663 -2.306 6.535 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.395 -2.331 6.803 1.00 0.00 H new ATOM 22 N LEU A 10 -6.823 -3.031 4.133 1.00 0.00 N ATOM 23 CA LEU A 10 -7.095 -3.943 3.034 1.00 0.00 C ATOM 24 C LEU A 10 -5.918 -3.924 2.058 1.00 0.00 C ATOM 25 O LEU A 10 -5.681 -2.922 1.384 1.00 0.00 O ATOM 26 CB LEU A 10 -8.440 -3.611 2.383 1.00 0.00 C ATOM 27 CG LEU A 10 -9.663 -3.674 3.300 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.537 -2.430 3.133 1.00 0.00 C ATOM 29 CD2 LEU A 10 -10.452 -4.964 3.073 1.00 0.00 C ATOM 0 H LEU A 10 -7.486 -2.261 4.223 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.188 -4.965 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.379 -2.608 1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.598 -4.298 1.552 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.316 -3.687 4.333 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.400 -2.500 3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.957 -1.542 3.384 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.878 -2.361 2.100 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.316 -4.984 3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.789 -5.007 2.037 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.814 -5.822 3.282 1.00 0.00 H new ATOM 41 N PRO A 11 -5.191 -5.073 2.010 1.00 0.00 N ATOM 42 CA PRO A 11 -4.043 -5.197 1.128 1.00 0.00 C ATOM 43 C PRO A 11 -4.486 -5.377 -0.325 1.00 0.00 C ATOM 44 O PRO A 11 -4.322 -6.453 -0.899 1.00 0.00 O ATOM 45 CB PRO A 11 -3.263 -6.387 1.663 1.00 0.00 C ATOM 46 CG PRO A 11 -4.235 -7.166 2.533 1.00 0.00 C ATOM 47 CD PRO A 11 -5.442 -6.279 2.794 1.00 0.00 C ATOM 0 HA PRO A 11 -3.421 -4.302 1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.887 -7.005 0.848 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.398 -6.059 2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.539 -8.087 2.035 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.762 -7.452 3.472 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.366 -6.767 2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.542 -6.048 3.855 1.00 0.00 H new ATOM 55 N VAL A 12 -5.041 -4.309 -0.878 1.00 0.00 N ATOM 56 CA VAL A 12 -5.509 -4.335 -2.254 1.00 0.00 C ATOM 57 C VAL A 12 -5.154 -3.011 -2.934 1.00 0.00 C ATOM 58 O VAL A 12 -5.769 -2.638 -3.933 1.00 0.00 O ATOM 59 CB VAL A 12 -7.007 -4.643 -2.290 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.289 -6.059 -1.783 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.800 -3.607 -1.491 1.00 0.00 C ATOM 0 H VAL A 12 -5.177 -3.419 -0.398 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.013 -5.130 -2.812 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.334 -4.588 -3.328 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.361 -6.252 -1.819 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.769 -6.781 -2.413 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.938 -6.154 -0.756 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.862 -3.850 -1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.467 -3.615 -0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.637 -2.617 -1.917 1.00 0.00 H new ATOM 71 N CYS A 13 -4.163 -2.339 -2.368 1.00 0.00 N ATOM 72 CA CYS A 13 -3.718 -1.066 -2.908 1.00 0.00 C ATOM 73 C CYS A 13 -3.227 -1.295 -4.338 1.00 0.00 C ATOM 74 O CYS A 13 -3.572 -0.539 -5.246 1.00 0.00 O ATOM 75 CB CYS A 13 -2.642 -0.424 -2.031 1.00 0.00 C ATOM 76 SG CYS A 13 -1.714 0.937 -2.827 1.00 0.00 S ATOM 0 H CYS A 13 -3.655 -2.652 -1.541 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.551 -0.363 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.112 -0.043 -1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.936 -1.195 -1.724 1.00 0.00 H new ATOM 81 N GLY A 14 -2.430 -2.341 -4.496 1.00 0.00 N ATOM 82 CA GLY A 14 -1.889 -2.681 -5.801 1.00 0.00 C ATOM 83 C GLY A 14 -0.481 -2.107 -5.976 1.00 0.00 C ATOM 84 O GLY A 14 0.183 -2.374 -6.976 1.00 0.00 O ATOM 0 H GLY A 14 -2.145 -2.965 -3.741 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.861 -3.765 -5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.543 -2.294 -6.582 1.00 0.00 H new ATOM 88 N GLU A 15 -0.068 -1.327 -4.987 1.00 0.00 N ATOM 89 CA GLU A 15 1.249 -0.713 -5.019 1.00 0.00 C ATOM 90 C GLU A 15 2.047 -1.101 -3.774 1.00 0.00 C ATOM 91 O GLU A 15 1.479 -1.268 -2.695 1.00 0.00 O ATOM 92 CB GLU A 15 1.141 0.808 -5.149 1.00 0.00 C ATOM 93 CG GLU A 15 0.071 1.196 -6.172 1.00 0.00 C ATOM 94 CD GLU A 15 0.599 1.052 -7.601 1.00 0.00 C ATOM 95 OE1 GLU A 15 1.693 1.547 -7.909 1.00 0.00 O ATOM 96 OE2 GLU A 15 -0.171 0.398 -8.403 1.00 0.00 O ATOM 0 H GLU A 15 -0.622 -1.106 -4.159 1.00 0.00 H new ATOM 0 HA GLU A 15 1.780 -1.084 -5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.897 1.243 -4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.104 1.220 -5.450 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.808 0.565 -6.040 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.246 2.225 -6.000 1.00 0.00 H new ATOM 104 N THR A 16 3.352 -1.235 -3.962 1.00 0.00 N ATOM 105 CA THR A 16 4.233 -1.601 -2.867 1.00 0.00 C ATOM 106 C THR A 16 4.914 -0.358 -2.292 1.00 0.00 C ATOM 107 O THR A 16 4.746 0.744 -2.814 1.00 0.00 O ATOM 108 CB THR A 16 5.220 -2.650 -3.385 1.00 0.00 C ATOM 109 OG1 THR A 16 4.517 -3.296 -4.442 1.00 0.00 O ATOM 110 CG2 THR A 16 5.476 -3.765 -2.370 1.00 0.00 C ATOM 0 H THR A 16 3.820 -1.096 -4.858 1.00 0.00 H new ATOM 0 HA THR A 16 3.675 -2.039 -2.040 1.00 0.00 H new ATOM 0 HB THR A 16 6.164 -2.167 -3.638 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.085 -3.991 -4.836 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.183 -4.482 -2.788 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.890 -3.338 -1.457 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.538 -4.271 -2.141 1.00 0.00 H new ATOM 118 N CYS A 17 5.668 -0.576 -1.225 1.00 0.00 N ATOM 119 CA CYS A 17 6.374 0.514 -0.573 1.00 0.00 C ATOM 120 C CYS A 17 7.597 -0.065 0.139 1.00 0.00 C ATOM 121 O CYS A 17 7.675 -0.041 1.367 1.00 0.00 O ATOM 122 CB CYS A 17 5.465 1.283 0.388 1.00 0.00 C ATOM 123 SG CYS A 17 4.724 0.270 1.719 1.00 0.00 S ATOM 0 H CYS A 17 5.806 -1.491 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 17 6.698 1.239 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.040 2.090 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.663 1.747 -0.186 1.00 0.00 H new ATOM 128 N VAL A 18 8.524 -0.573 -0.660 1.00 0.00 N ATOM 129 CA VAL A 18 9.740 -1.157 -0.122 1.00 0.00 C ATOM 130 C VAL A 18 10.640 -0.044 0.419 1.00 0.00 C ATOM 131 O VAL A 18 11.499 -0.290 1.263 1.00 0.00 O ATOM 132 CB VAL A 18 10.425 -2.016 -1.187 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.441 -2.967 -0.554 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.395 -2.785 -2.016 1.00 0.00 C ATOM 0 H VAL A 18 8.457 -0.592 -1.678 1.00 0.00 H new ATOM 0 HA VAL A 18 9.508 -1.821 0.711 1.00 0.00 H new ATOM 0 HB VAL A 18 10.965 -1.349 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.913 -3.566 -1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.202 -2.390 -0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.933 -3.625 0.152 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.908 -3.388 -2.766 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.815 -3.436 -1.362 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.728 -2.080 -2.512 1.00 0.00 H new ATOM 144 N GLY A 19 10.412 1.158 -0.092 1.00 0.00 N ATOM 145 CA GLY A 19 11.191 2.309 0.328 1.00 0.00 C ATOM 146 C GLY A 19 10.413 3.160 1.334 1.00 0.00 C ATOM 147 O GLY A 19 10.956 4.105 1.905 1.00 0.00 O ATOM 0 H GLY A 19 9.699 1.358 -0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.127 1.975 0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.451 2.913 -0.541 1.00 0.00 H new ATOM 151 N GLY A 20 9.153 2.795 1.521 1.00 0.00 N ATOM 152 CA GLY A 20 8.295 3.513 2.448 1.00 0.00 C ATOM 153 C GLY A 20 7.453 4.559 1.716 1.00 0.00 C ATOM 154 O GLY A 20 6.971 5.513 2.327 1.00 0.00 O ATOM 0 H GLY A 20 8.706 2.011 1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.641 2.810 2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.904 3.999 3.210 1.00 0.00 H new ATOM 158 N THR A 21 7.301 4.347 0.417 1.00 0.00 N ATOM 159 CA THR A 21 6.524 5.261 -0.404 1.00 0.00 C ATOM 160 C THR A 21 5.655 4.482 -1.392 1.00 0.00 C ATOM 161 O THR A 21 6.107 4.131 -2.482 1.00 0.00 O ATOM 162 CB THR A 21 7.496 6.229 -1.082 1.00 0.00 C ATOM 163 OG1 THR A 21 7.989 7.032 -0.013 1.00 0.00 O ATOM 164 CG2 THR A 21 6.785 7.226 -2.000 1.00 0.00 C ATOM 0 H THR A 21 7.702 3.556 -0.087 1.00 0.00 H new ATOM 0 HA THR A 21 5.830 5.844 0.201 1.00 0.00 H new ATOM 0 HB THR A 21 8.228 5.663 -1.658 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.628 7.687 -0.364 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.520 7.889 -2.456 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.251 6.685 -2.781 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.076 7.815 -1.418 1.00 0.00 H new ATOM 172 N CYS A 22 4.422 4.232 -0.978 1.00 0.00 N ATOM 173 CA CYS A 22 3.484 3.501 -1.813 1.00 0.00 C ATOM 174 C CYS A 22 3.530 4.097 -3.222 1.00 0.00 C ATOM 175 O CYS A 22 3.436 3.370 -4.209 1.00 0.00 O ATOM 176 CB CYS A 22 2.070 3.523 -1.230 1.00 0.00 C ATOM 177 SG CYS A 22 1.462 5.182 -0.752 1.00 0.00 S ATOM 0 H CYS A 22 4.050 4.523 -0.074 1.00 0.00 H new ATOM 0 HA CYS A 22 3.772 2.451 -1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.384 3.097 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.043 2.875 -0.354 1.00 0.00 H new ATOM 182 N ASN A 23 3.673 5.413 -3.269 1.00 0.00 N ATOM 183 CA ASN A 23 3.732 6.114 -4.540 1.00 0.00 C ATOM 184 C ASN A 23 2.311 6.348 -5.055 1.00 0.00 C ATOM 185 O ASN A 23 2.121 6.944 -6.114 1.00 0.00 O ATOM 186 CB ASN A 23 4.487 5.293 -5.588 1.00 0.00 C ATOM 187 CG ASN A 23 5.387 6.187 -6.442 1.00 0.00 C ATOM 188 OD1 ASN A 23 6.601 6.183 -6.324 1.00 0.00 O ATOM 189 ND2 ASN A 23 4.725 6.952 -7.306 1.00 0.00 N ATOM 0 H ASN A 23 3.750 6.012 -2.447 1.00 0.00 H new ATOM 0 HA ASN A 23 4.252 7.059 -4.380 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.090 4.531 -5.093 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.775 4.771 -6.227 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.235 7.585 -7.922 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.707 6.905 -7.353 1.00 0.00 H new ATOM 196 N THR A 24 1.349 5.865 -4.283 1.00 0.00 N ATOM 197 CA THR A 24 -0.049 6.014 -4.648 1.00 0.00 C ATOM 198 C THR A 24 -0.842 6.623 -3.489 1.00 0.00 C ATOM 199 O THR A 24 -0.562 6.340 -2.325 1.00 0.00 O ATOM 200 CB THR A 24 -0.571 4.644 -5.087 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.867 4.918 -5.614 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.840 3.712 -3.904 1.00 0.00 C ATOM 0 H THR A 24 1.510 5.370 -3.406 1.00 0.00 H new ATOM 0 HA THR A 24 -0.168 6.707 -5.481 1.00 0.00 H new ATOM 0 HB THR A 24 0.152 4.179 -5.758 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.277 4.084 -5.924 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.208 2.754 -4.272 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.084 3.556 -3.347 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.587 4.161 -3.250 1.00 0.00 H new ATOM 210 N PRO A 25 -1.841 7.468 -3.857 1.00 0.00 N ATOM 211 CA PRO A 25 -2.675 8.119 -2.862 1.00 0.00 C ATOM 212 C PRO A 25 -3.682 7.135 -2.263 1.00 0.00 C ATOM 213 O PRO A 25 -3.717 5.966 -2.646 1.00 0.00 O ATOM 214 CB PRO A 25 -3.338 9.273 -3.597 1.00 0.00 C ATOM 215 CG PRO A 25 -3.214 8.950 -5.078 1.00 0.00 C ATOM 216 CD PRO A 25 -2.201 7.825 -5.226 1.00 0.00 C ATOM 0 HA PRO A 25 -2.104 8.484 -2.008 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.383 9.373 -3.305 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.850 10.218 -3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.180 8.651 -5.486 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.892 9.830 -5.635 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.628 6.975 -5.758 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.329 8.150 -5.793 1.00 0.00 H new ATOM 224 N GLY A 26 -4.478 7.645 -1.334 1.00 0.00 N ATOM 225 CA GLY A 26 -5.483 6.825 -0.678 1.00 0.00 C ATOM 226 C GLY A 26 -4.934 5.432 -0.362 1.00 0.00 C ATOM 227 O GLY A 26 -5.677 4.452 -0.374 1.00 0.00 O ATOM 0 H GLY A 26 -4.447 8.615 -1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.808 7.309 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.360 6.737 -1.319 1.00 0.00 H new ATOM 231 N CYS A 27 -3.639 5.390 -0.088 1.00 0.00 N ATOM 232 CA CYS A 27 -2.983 4.132 0.229 1.00 0.00 C ATOM 233 C CYS A 27 -2.487 4.201 1.676 1.00 0.00 C ATOM 234 O CYS A 27 -2.450 5.276 2.272 1.00 0.00 O ATOM 235 CB CYS A 27 -1.847 3.824 -0.749 1.00 0.00 C ATOM 236 SG CYS A 27 -0.171 4.213 -0.125 1.00 0.00 S ATOM 0 H CYS A 27 -3.026 6.205 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.694 3.312 0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.886 2.766 -1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.016 4.384 -1.669 1.00 0.00 H new ATOM 241 N THR A 28 -2.121 3.040 2.197 1.00 0.00 N ATOM 242 CA THR A 28 -1.630 2.955 3.562 1.00 0.00 C ATOM 243 C THR A 28 -0.406 2.040 3.632 1.00 0.00 C ATOM 244 O THR A 28 -0.496 0.910 4.110 1.00 0.00 O ATOM 245 CB THR A 28 -2.785 2.492 4.453 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.656 3.618 4.505 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.357 2.284 5.906 1.00 0.00 C ATOM 0 H THR A 28 -2.154 2.150 1.699 1.00 0.00 H new ATOM 0 HA THR A 28 -1.292 3.927 3.921 1.00 0.00 H new ATOM 0 HB THR A 28 -3.196 1.562 4.060 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.011 3.715 5.413 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.214 1.956 6.494 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.575 1.526 5.950 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.976 3.222 6.311 1.00 0.00 H new ATOM 255 N CYS A 29 0.712 2.563 3.148 1.00 0.00 N ATOM 256 CA CYS A 29 1.953 1.807 3.150 1.00 0.00 C ATOM 257 C CYS A 29 2.045 1.037 4.469 1.00 0.00 C ATOM 258 O CYS A 29 2.237 1.632 5.528 1.00 0.00 O ATOM 259 CB CYS A 29 3.167 2.713 2.934 1.00 0.00 C ATOM 260 SG CYS A 29 4.787 1.875 3.081 1.00 0.00 S ATOM 0 H CYS A 29 0.784 3.500 2.752 1.00 0.00 H new ATOM 0 HA CYS A 29 1.954 1.103 2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.095 3.163 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.128 3.527 3.658 1.00 0.00 H new ATOM 265 N SER A 30 1.903 -0.276 4.361 1.00 0.00 N ATOM 266 CA SER A 30 1.968 -1.135 5.532 1.00 0.00 C ATOM 267 C SER A 30 3.141 -2.109 5.402 1.00 0.00 C ATOM 268 O SER A 30 3.502 -2.782 6.366 1.00 0.00 O ATOM 269 CB SER A 30 0.658 -1.902 5.725 1.00 0.00 C ATOM 270 OG SER A 30 0.137 -1.746 7.041 1.00 0.00 O ATOM 0 H SER A 30 1.743 -0.766 3.481 1.00 0.00 H new ATOM 0 HA SER A 30 2.122 -0.507 6.410 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.077 -1.552 5.000 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.825 -2.960 5.524 1.00 0.00 H new ATOM 0 HG SER A 30 -0.700 -2.249 7.123 1.00 0.00 H new ATOM 276 N TRP A 31 3.702 -2.153 4.203 1.00 0.00 N ATOM 277 CA TRP A 31 4.826 -3.034 3.935 1.00 0.00 C ATOM 278 C TRP A 31 4.354 -4.476 4.129 1.00 0.00 C ATOM 279 O TRP A 31 3.634 -4.774 5.081 1.00 0.00 O ATOM 280 CB TRP A 31 6.026 -2.674 4.814 1.00 0.00 C ATOM 281 CG TRP A 31 7.316 -2.421 4.032 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.834 -1.245 3.653 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.238 -3.421 3.546 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.016 -1.412 2.960 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.270 -2.778 2.894 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.199 -4.822 3.655 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.340 -3.456 2.299 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.277 -5.485 3.055 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.324 -4.852 2.394 1.00 0.00 C ATOM 0 H TRP A 31 3.399 -1.593 3.406 1.00 0.00 H new ATOM 0 HA TRP A 31 5.172 -2.917 2.908 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.784 -1.783 5.394 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.197 -3.481 5.526 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.383 -0.286 3.863 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.596 -0.670 2.568 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.401 -5.345 4.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.136 -2.930 1.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.296 -6.563 3.110 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.121 -5.435 1.956 1.00 0.00 H new ATOM 300 N PRO A 32 4.789 -5.355 3.188 1.00 0.00 N ATOM 301 CA PRO A 32 5.639 -4.920 2.093 1.00 0.00 C ATOM 302 C PRO A 32 4.833 -4.146 1.047 1.00 0.00 C ATOM 303 O PRO A 32 5.397 -3.394 0.255 1.00 0.00 O ATOM 304 CB PRO A 32 6.257 -6.195 1.543 1.00 0.00 C ATOM 305 CG PRO A 32 5.380 -7.332 2.041 1.00 0.00 C ATOM 306 CD PRO A 32 4.486 -6.783 3.141 1.00 0.00 C ATOM 0 HA PRO A 32 6.414 -4.224 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.289 -6.175 0.454 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.284 -6.313 1.890 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.779 -7.736 1.226 1.00 0.00 H new ATOM 0 HG3 PRO A 32 5.993 -8.150 2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.433 -6.957 2.919 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.694 -7.264 4.097 1.00 0.00 H new ATOM 314 N VAL A 33 3.526 -4.358 1.079 1.00 0.00 N ATOM 315 CA VAL A 33 2.636 -3.690 0.146 1.00 0.00 C ATOM 316 C VAL A 33 1.714 -2.740 0.914 1.00 0.00 C ATOM 317 O VAL A 33 1.368 -3.003 2.065 1.00 0.00 O ATOM 318 CB VAL A 33 1.872 -4.726 -0.681 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.394 -4.126 -2.006 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.725 -5.973 -0.921 1.00 0.00 C ATOM 0 H VAL A 33 3.062 -4.984 1.737 1.00 0.00 H new ATOM 0 HA VAL A 33 3.207 -3.087 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 33 0.992 -5.026 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.854 -4.883 -2.574 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.733 -3.282 -1.806 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.254 -3.785 -2.582 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.158 -6.693 -1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.631 -5.696 -1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.994 -6.420 0.036 1.00 0.00 H new ATOM 330 N CYS A 34 1.343 -1.658 0.247 1.00 0.00 N ATOM 331 CA CYS A 34 0.469 -0.669 0.853 1.00 0.00 C ATOM 332 C CYS A 34 -0.952 -1.237 0.881 1.00 0.00 C ATOM 333 O CYS A 34 -1.269 -2.163 0.137 1.00 0.00 O ATOM 334 CB CYS A 34 0.533 0.671 0.116 1.00 0.00 C ATOM 335 SG CYS A 34 -0.200 0.660 -1.561 1.00 0.00 S ATOM 0 H CYS A 34 1.632 -1.444 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 34 0.799 -0.465 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.022 1.424 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.576 0.978 0.039 1.00 0.00 H new ATOM 340 N THR A 35 -1.769 -0.657 1.748 1.00 0.00 N ATOM 341 CA THR A 35 -3.149 -1.094 1.884 1.00 0.00 C ATOM 342 C THR A 35 -4.101 0.097 1.750 1.00 0.00 C ATOM 343 O THR A 35 -3.664 1.222 1.516 1.00 0.00 O ATOM 344 CB THR A 35 -3.282 -1.832 3.217 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.684 -0.950 4.163 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.414 -3.090 3.280 1.00 0.00 C ATOM 0 H THR A 35 -1.502 0.112 2.363 1.00 0.00 H new ATOM 0 HA THR A 35 -3.427 -1.783 1.086 1.00 0.00 H new ATOM 0 HB THR A 35 -4.325 -2.103 3.379 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.728 -1.350 5.057 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.546 -3.575 4.247 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.710 -3.776 2.486 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.367 -2.816 3.152 1.00 0.00 H new ATOM 354 N ARG A 36 -5.384 -0.193 1.904 1.00 0.00 N ATOM 355 CA ARG A 36 -6.402 0.840 1.804 1.00 0.00 C ATOM 356 C ARG A 36 -7.095 1.035 3.153 1.00 0.00 C ATOM 357 O ARG A 36 -8.071 0.350 3.459 1.00 0.00 O ATOM 358 CB ARG A 36 -7.448 0.480 0.748 1.00 0.00 C ATOM 359 CG ARG A 36 -7.265 1.324 -0.515 1.00 0.00 C ATOM 360 CD ARG A 36 -8.249 0.898 -1.607 1.00 0.00 C ATOM 361 NE ARG A 36 -9.462 1.742 -1.553 1.00 0.00 N ATOM 362 CZ ARG A 36 -10.391 1.786 -2.518 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.251 1.033 -3.617 1.00 0.00 N ATOM 364 NH2 ARG A 36 -11.461 2.582 -2.384 1.00 0.00 N ATOM 0 H ARG A 36 -5.743 -1.128 2.097 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.908 1.766 1.509 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.368 -0.578 0.498 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.448 0.637 1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.414 2.377 -0.277 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.243 1.221 -0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.778 0.986 -2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.519 -0.150 -1.476 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.600 2.328 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.437 0.426 -3.719 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.958 1.066 -4.352 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.569 3.155 -1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.167 2.615 -3.119 1.00 0.00 H new