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 K(o=0,f=-0.53) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 28 THR OG1 : rot -150:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -62:sc= -1.48! USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -5.957 1.653 3.847 1.00 0.00 N ATOM 2 CA ASN A 8 -6.313 1.751 5.253 1.00 0.00 C ATOM 3 C ASN A 8 -7.377 0.702 5.579 1.00 0.00 C ATOM 4 O ASN A 8 -8.213 0.912 6.456 1.00 0.00 O ATOM 5 CB ASN A 8 -6.892 3.129 5.579 1.00 0.00 C ATOM 6 CG ASN A 8 -6.586 3.524 7.025 1.00 0.00 C ATOM 7 OD1 ASN A 8 -6.451 2.692 7.908 1.00 0.00 O ATOM 8 ND2 ASN A 8 -6.485 4.836 7.218 1.00 0.00 N ATOM 0 HA ASN A 8 -5.410 1.591 5.842 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.476 3.872 4.899 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.970 3.121 5.421 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.283 5.200 8.149 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.609 5.478 6.435 1.00 0.00 H new ATOM 15 N GLY A 9 -7.311 -0.406 4.854 1.00 0.00 N ATOM 16 CA GLY A 9 -8.259 -1.489 5.054 1.00 0.00 C ATOM 17 C GLY A 9 -7.582 -2.850 4.878 1.00 0.00 C ATOM 18 O GLY A 9 -7.075 -3.424 5.840 1.00 0.00 O ATOM 0 H GLY A 9 -6.616 -0.577 4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.690 -1.420 6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.081 -1.393 4.345 1.00 0.00 H new ATOM 22 N LEU A 10 -7.596 -3.326 3.642 1.00 0.00 N ATOM 23 CA LEU A 10 -6.990 -4.608 3.328 1.00 0.00 C ATOM 24 C LEU A 10 -5.808 -4.390 2.381 1.00 0.00 C ATOM 25 O LEU A 10 -5.703 -3.342 1.745 1.00 0.00 O ATOM 26 CB LEU A 10 -8.041 -5.580 2.786 1.00 0.00 C ATOM 27 CG LEU A 10 -9.452 -5.429 3.359 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.451 -5.051 2.264 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.876 -6.692 4.110 1.00 0.00 C ATOM 0 H LEU A 10 -8.017 -2.847 2.846 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.595 -5.073 4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.095 -5.460 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.699 -6.597 2.977 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.442 -4.613 4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.446 -4.950 2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.155 -4.104 1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.466 -5.829 1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.882 -6.559 4.507 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.865 -7.542 3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.183 -6.877 4.931 1.00 0.00 H new ATOM 41 N PRO A 11 -4.926 -5.423 2.313 1.00 0.00 N ATOM 42 CA PRO A 11 -3.757 -5.355 1.455 1.00 0.00 C ATOM 43 C PRO A 11 -4.143 -5.545 -0.013 1.00 0.00 C ATOM 44 O PRO A 11 -3.837 -6.575 -0.611 1.00 0.00 O ATOM 45 CB PRO A 11 -2.827 -6.441 1.970 1.00 0.00 C ATOM 46 CG PRO A 11 -3.695 -7.380 2.791 1.00 0.00 C ATOM 47 CD PRO A 11 -5.020 -6.679 3.052 1.00 0.00 C ATOM 0 HA PRO A 11 -3.267 -4.382 1.488 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.351 -6.971 1.145 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.029 -6.015 2.578 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.857 -8.316 2.256 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.204 -7.631 3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.861 -7.280 2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.171 -6.502 4.117 1.00 0.00 H new ATOM 55 N VAL A 12 -4.809 -4.534 -0.552 1.00 0.00 N ATOM 56 CA VAL A 12 -5.240 -4.577 -1.938 1.00 0.00 C ATOM 57 C VAL A 12 -4.976 -3.219 -2.592 1.00 0.00 C ATOM 58 O VAL A 12 -5.584 -2.886 -3.608 1.00 0.00 O ATOM 59 CB VAL A 12 -6.708 -5.004 -2.018 1.00 0.00 C ATOM 60 CG1 VAL A 12 -6.902 -6.405 -1.435 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.612 -3.987 -1.320 1.00 0.00 C ATOM 0 H VAL A 12 -5.060 -3.680 -0.053 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.669 -5.322 -2.492 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.993 -5.037 -3.070 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.953 -6.685 -1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.299 -7.119 -1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.593 -6.410 -0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.650 -4.313 -1.391 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.328 -3.907 -0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.504 -3.014 -1.800 1.00 0.00 H new ATOM 71 N CYS A 13 -4.069 -2.471 -1.983 1.00 0.00 N ATOM 72 CA CYS A 13 -3.718 -1.156 -2.492 1.00 0.00 C ATOM 73 C CYS A 13 -3.368 -1.293 -3.976 1.00 0.00 C ATOM 74 O CYS A 13 -3.740 -0.446 -4.786 1.00 0.00 O ATOM 75 CB CYS A 13 -2.575 -0.526 -1.692 1.00 0.00 C ATOM 76 SG CYS A 13 -1.818 0.949 -2.468 1.00 0.00 S ATOM 0 H CYS A 13 -3.566 -2.750 -1.141 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.567 -0.482 -2.380 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.949 -0.249 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.800 -1.277 -1.539 1.00 0.00 H new ATOM 81 N GLY A 14 -2.656 -2.367 -4.286 1.00 0.00 N ATOM 82 CA GLY A 14 -2.252 -2.627 -5.657 1.00 0.00 C ATOM 83 C GLY A 14 -0.846 -2.087 -5.925 1.00 0.00 C ATOM 84 O GLY A 14 -0.297 -2.287 -7.007 1.00 0.00 O ATOM 0 H GLY A 14 -2.349 -3.067 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.277 -3.699 -5.850 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.961 -2.163 -6.343 1.00 0.00 H new ATOM 88 N GLU A 15 -0.304 -1.413 -4.922 1.00 0.00 N ATOM 89 CA GLU A 15 1.028 -0.844 -5.036 1.00 0.00 C ATOM 90 C GLU A 15 1.914 -1.331 -3.889 1.00 0.00 C ATOM 91 O GLU A 15 1.440 -2.005 -2.976 1.00 0.00 O ATOM 92 CB GLU A 15 0.969 0.684 -5.071 1.00 0.00 C ATOM 93 CG GLU A 15 1.555 1.226 -6.377 1.00 0.00 C ATOM 94 CD GLU A 15 0.536 1.136 -7.515 1.00 0.00 C ATOM 95 OE1 GLU A 15 -0.593 1.631 -7.376 1.00 0.00 O ATOM 96 OE2 GLU A 15 0.953 0.527 -8.573 1.00 0.00 O ATOM 0 H GLU A 15 -0.763 -1.248 -4.026 1.00 0.00 H new ATOM 0 HA GLU A 15 1.466 -1.181 -5.975 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.065 1.014 -4.968 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.520 1.092 -4.224 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.861 2.263 -6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.450 0.662 -6.640 1.00 0.00 H new ATOM 104 N THR A 16 3.187 -0.973 -3.972 1.00 0.00 N ATOM 105 CA THR A 16 4.145 -1.366 -2.953 1.00 0.00 C ATOM 106 C THR A 16 4.791 -0.129 -2.323 1.00 0.00 C ATOM 107 O THR A 16 4.529 0.995 -2.747 1.00 0.00 O ATOM 108 CB THR A 16 5.154 -2.319 -3.594 1.00 0.00 C ATOM 109 OG1 THR A 16 4.419 -2.952 -4.638 1.00 0.00 O ATOM 110 CG2 THR A 16 5.545 -3.470 -2.665 1.00 0.00 C ATOM 0 H THR A 16 3.578 -0.414 -4.731 1.00 0.00 H new ATOM 0 HA THR A 16 3.656 -1.892 -2.133 1.00 0.00 H new ATOM 0 HB THR A 16 6.047 -1.763 -3.879 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.999 -3.587 -5.108 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.263 -4.117 -3.169 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.994 -3.068 -1.757 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.657 -4.047 -2.406 1.00 0.00 H new ATOM 118 N CYS A 17 5.623 -0.381 -1.324 1.00 0.00 N ATOM 119 CA CYS A 17 6.308 0.697 -0.632 1.00 0.00 C ATOM 120 C CYS A 17 7.581 0.130 0.001 1.00 0.00 C ATOM 121 O CYS A 17 7.662 -0.013 1.220 1.00 0.00 O ATOM 122 CB CYS A 17 5.406 1.369 0.405 1.00 0.00 C ATOM 123 SG CYS A 17 4.607 0.221 1.584 1.00 0.00 S ATOM 0 H CYS A 17 5.838 -1.316 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 17 6.574 1.477 -1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.998 2.091 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.631 1.930 -0.117 1.00 0.00 H new ATOM 128 N VAL A 18 8.542 -0.179 -0.857 1.00 0.00 N ATOM 129 CA VAL A 18 9.807 -0.728 -0.397 1.00 0.00 C ATOM 130 C VAL A 18 10.678 0.401 0.155 1.00 0.00 C ATOM 131 O VAL A 18 11.561 0.164 0.978 1.00 0.00 O ATOM 132 CB VAL A 18 10.483 -1.505 -1.528 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.545 -2.459 -0.980 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.450 -2.260 -2.368 1.00 0.00 C ATOM 0 H VAL A 18 8.471 -0.060 -1.868 1.00 0.00 H new ATOM 0 HA VAL A 18 9.642 -1.438 0.414 1.00 0.00 H new ATOM 0 HB VAL A 18 10.982 -0.785 -2.177 1.00 0.00 H new ATOM 0 HG11 VAL A 18 12.010 -2.999 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.305 -1.889 -0.445 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.078 -3.170 -0.298 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.957 -2.804 -3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.910 -2.964 -1.735 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.746 -1.550 -2.803 1.00 0.00 H new ATOM 144 N GLY A 19 10.400 1.607 -0.320 1.00 0.00 N ATOM 145 CA GLY A 19 11.146 2.774 0.116 1.00 0.00 C ATOM 146 C GLY A 19 10.463 3.451 1.305 1.00 0.00 C ATOM 147 O GLY A 19 11.046 4.322 1.949 1.00 0.00 O ATOM 0 H GLY A 19 9.668 1.800 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.158 2.480 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.234 3.482 -0.708 1.00 0.00 H new ATOM 151 N GLY A 20 9.235 3.023 1.562 1.00 0.00 N ATOM 152 CA GLY A 20 8.465 3.576 2.663 1.00 0.00 C ATOM 153 C GLY A 20 7.487 4.643 2.168 1.00 0.00 C ATOM 154 O GLY A 20 7.020 5.473 2.947 1.00 0.00 O ATOM 0 H GLY A 20 8.755 2.300 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.916 2.779 3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.140 4.010 3.401 1.00 0.00 H new ATOM 158 N THR A 21 7.206 4.587 0.874 1.00 0.00 N ATOM 159 CA THR A 21 6.292 5.538 0.265 1.00 0.00 C ATOM 160 C THR A 21 5.566 4.896 -0.920 1.00 0.00 C ATOM 161 O THR A 21 6.150 4.724 -1.990 1.00 0.00 O ATOM 162 CB THR A 21 7.091 6.785 -0.115 1.00 0.00 C ATOM 163 OG1 THR A 21 6.100 7.713 -0.550 1.00 0.00 O ATOM 164 CG2 THR A 21 7.965 6.566 -1.352 1.00 0.00 C ATOM 0 H THR A 21 7.595 3.898 0.231 1.00 0.00 H new ATOM 0 HA THR A 21 5.509 5.837 0.962 1.00 0.00 H new ATOM 0 HB THR A 21 7.719 7.084 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.531 8.552 -0.814 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.511 7.482 -1.579 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.673 5.760 -1.159 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.335 6.300 -2.200 1.00 0.00 H new ATOM 172 N CYS A 22 4.305 4.561 -0.690 1.00 0.00 N ATOM 173 CA CYS A 22 3.495 3.942 -1.726 1.00 0.00 C ATOM 174 C CYS A 22 3.508 4.854 -2.954 1.00 0.00 C ATOM 175 O CYS A 22 3.572 6.075 -2.825 1.00 0.00 O ATOM 176 CB CYS A 22 2.072 3.661 -1.238 1.00 0.00 C ATOM 177 SG CYS A 22 1.325 5.000 -0.238 1.00 0.00 S ATOM 0 H CYS A 22 3.824 4.706 0.198 1.00 0.00 H new ATOM 0 HA CYS A 22 3.916 2.972 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.436 3.475 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.080 2.746 -0.646 1.00 0.00 H new ATOM 182 N ASN A 23 3.446 4.224 -4.119 1.00 0.00 N ATOM 183 CA ASN A 23 3.450 4.963 -5.370 1.00 0.00 C ATOM 184 C ASN A 23 2.038 5.481 -5.656 1.00 0.00 C ATOM 185 O ASN A 23 1.811 6.148 -6.663 1.00 0.00 O ATOM 186 CB ASN A 23 3.871 4.068 -6.537 1.00 0.00 C ATOM 187 CG ASN A 23 5.344 4.283 -6.889 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.693 5.051 -7.769 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.187 3.562 -6.154 1.00 0.00 N ATOM 0 H ASN A 23 3.393 3.211 -4.222 1.00 0.00 H new ATOM 0 HA ASN A 23 4.158 5.786 -5.273 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.704 3.023 -6.277 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.250 4.283 -7.407 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.192 3.634 -6.312 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.828 2.937 -5.432 1.00 0.00 H new ATOM 196 N THR A 24 1.128 5.153 -4.751 1.00 0.00 N ATOM 197 CA THR A 24 -0.255 5.576 -4.893 1.00 0.00 C ATOM 198 C THR A 24 -0.722 6.303 -3.631 1.00 0.00 C ATOM 199 O THR A 24 -0.329 5.945 -2.521 1.00 0.00 O ATOM 200 CB THR A 24 -1.094 4.343 -5.229 1.00 0.00 C ATOM 201 OG1 THR A 24 -2.382 4.872 -5.532 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.336 3.448 -4.012 1.00 0.00 C ATOM 0 H THR A 24 1.321 4.599 -3.916 1.00 0.00 H new ATOM 0 HA THR A 24 -0.368 6.295 -5.705 1.00 0.00 H new ATOM 0 HB THR A 24 -0.595 3.767 -6.009 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.990 4.139 -5.763 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.937 2.588 -4.307 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.380 3.105 -3.617 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.864 4.013 -3.244 1.00 0.00 H new ATOM 210 N PRO A 25 -1.576 7.340 -3.847 1.00 0.00 N ATOM 211 CA PRO A 25 -2.101 8.121 -2.740 1.00 0.00 C ATOM 212 C PRO A 25 -3.181 7.344 -1.985 1.00 0.00 C ATOM 213 O PRO A 25 -3.473 6.197 -2.318 1.00 0.00 O ATOM 214 CB PRO A 25 -2.624 9.400 -3.374 1.00 0.00 C ATOM 215 CG PRO A 25 -2.795 9.092 -4.853 1.00 0.00 C ATOM 216 CD PRO A 25 -2.062 7.793 -5.148 1.00 0.00 C ATOM 0 HA PRO A 25 -1.345 8.345 -1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.571 9.699 -2.925 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.926 10.224 -3.225 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.852 8.999 -5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.393 9.903 -5.460 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.726 7.057 -5.601 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.239 7.952 -5.845 1.00 0.00 H new ATOM 224 N GLY A 26 -3.744 8.001 -0.981 1.00 0.00 N ATOM 225 CA GLY A 26 -4.785 7.386 -0.175 1.00 0.00 C ATOM 226 C GLY A 26 -4.500 5.899 0.049 1.00 0.00 C ATOM 227 O GLY A 26 -5.378 5.060 -0.138 1.00 0.00 O ATOM 0 H GLY A 26 -3.499 8.953 -0.708 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.854 7.895 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.750 7.505 -0.669 1.00 0.00 H new ATOM 231 N CYS A 27 -3.266 5.620 0.445 1.00 0.00 N ATOM 232 CA CYS A 27 -2.853 4.251 0.697 1.00 0.00 C ATOM 233 C CYS A 27 -2.323 4.164 2.130 1.00 0.00 C ATOM 234 O CYS A 27 -2.103 5.187 2.777 1.00 0.00 O ATOM 235 CB CYS A 27 -1.818 3.775 -0.324 1.00 0.00 C ATOM 236 SG CYS A 27 -0.099 3.709 0.300 1.00 0.00 S ATOM 0 H CYS A 27 -2.539 6.320 0.597 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.709 3.585 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.102 2.782 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.850 4.437 -1.189 1.00 0.00 H new ATOM 241 N THR A 28 -2.134 2.934 2.584 1.00 0.00 N ATOM 242 CA THR A 28 -1.634 2.701 3.928 1.00 0.00 C ATOM 243 C THR A 28 -0.415 1.777 3.891 1.00 0.00 C ATOM 244 O THR A 28 -0.498 0.617 4.289 1.00 0.00 O ATOM 245 CB THR A 28 -2.785 2.152 4.773 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.408 3.317 5.309 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.297 1.391 6.006 1.00 0.00 C ATOM 0 H THR A 28 -2.318 2.088 2.045 1.00 0.00 H new ATOM 0 HA THR A 28 -1.288 3.627 4.386 1.00 0.00 H new ATOM 0 HB THR A 28 -3.401 1.493 4.161 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.806 3.104 6.179 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.154 1.023 6.570 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.680 0.549 5.693 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.708 2.058 6.636 1.00 0.00 H new ATOM 255 N CYS A 29 0.690 2.328 3.409 1.00 0.00 N ATOM 256 CA CYS A 29 1.925 1.568 3.315 1.00 0.00 C ATOM 257 C CYS A 29 2.051 0.698 4.567 1.00 0.00 C ATOM 258 O CYS A 29 2.111 1.214 5.682 1.00 0.00 O ATOM 259 CB CYS A 29 3.139 2.481 3.130 1.00 0.00 C ATOM 260 SG CYS A 29 4.755 1.624 3.151 1.00 0.00 S ATOM 0 H CYS A 29 0.756 3.291 3.080 1.00 0.00 H new ATOM 0 HA CYS A 29 1.895 0.930 2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.037 3.010 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.133 3.234 3.918 1.00 0.00 H new ATOM 265 N SER A 30 2.087 -0.607 4.341 1.00 0.00 N ATOM 266 CA SER A 30 2.204 -1.553 5.437 1.00 0.00 C ATOM 267 C SER A 30 3.453 -2.417 5.252 1.00 0.00 C ATOM 268 O SER A 30 3.892 -3.089 6.184 1.00 0.00 O ATOM 269 CB SER A 30 0.958 -2.436 5.539 1.00 0.00 C ATOM 270 OG SER A 30 0.617 -2.724 6.892 1.00 0.00 O ATOM 0 H SER A 30 2.037 -1.031 3.415 1.00 0.00 H new ATOM 0 HA SER A 30 2.294 -0.990 6.366 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.120 -1.938 5.052 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.130 -3.369 5.002 1.00 0.00 H new ATOM 0 HG SER A 30 -0.184 -3.288 6.914 1.00 0.00 H new ATOM 276 N TRP A 31 3.990 -2.373 4.041 1.00 0.00 N ATOM 277 CA TRP A 31 5.180 -3.142 3.721 1.00 0.00 C ATOM 278 C TRP A 31 4.841 -4.626 3.885 1.00 0.00 C ATOM 279 O TRP A 31 4.213 -5.018 4.868 1.00 0.00 O ATOM 280 CB TRP A 31 6.366 -2.701 4.581 1.00 0.00 C ATOM 281 CG TRP A 31 7.620 -2.350 3.777 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.083 -1.133 3.462 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.558 -3.280 3.196 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.247 -1.211 2.724 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.544 -2.558 2.557 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.572 -4.687 3.211 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.617 -3.154 1.885 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.651 -5.267 2.535 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.652 -4.555 1.886 1.00 0.00 C ATOM 0 H TRP A 31 3.622 -1.816 3.270 1.00 0.00 H new ATOM 0 HA TRP A 31 5.488 -2.966 2.690 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.071 -1.834 5.172 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.609 -3.498 5.284 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.606 -0.208 3.749 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.789 -0.424 2.367 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.811 -5.272 3.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.377 -2.566 1.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.710 -6.345 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.453 -5.078 1.385 1.00 0.00 H new ATOM 300 N PRO A 32 5.284 -5.431 2.883 1.00 0.00 N ATOM 301 CA PRO A 32 6.022 -4.885 1.756 1.00 0.00 C ATOM 302 C PRO A 32 5.088 -4.147 0.796 1.00 0.00 C ATOM 303 O PRO A 32 5.531 -3.297 0.025 1.00 0.00 O ATOM 304 CB PRO A 32 6.705 -6.084 1.116 1.00 0.00 C ATOM 305 CG PRO A 32 5.959 -7.308 1.621 1.00 0.00 C ATOM 306 CD PRO A 32 5.096 -6.876 2.796 1.00 0.00 C ATOM 0 HA PRO A 32 6.757 -4.137 2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.663 -6.023 0.029 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.758 -6.127 1.393 1.00 0.00 H new ATOM 0 HG2 PRO A 32 5.341 -7.732 0.829 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.661 -8.083 1.928 1.00 0.00 H new ATOM 0 HD2 PRO A 32 4.049 -7.130 2.632 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.404 -7.371 3.717 1.00 0.00 H new ATOM 314 N VAL A 33 3.813 -4.497 0.874 1.00 0.00 N ATOM 315 CA VAL A 33 2.813 -3.878 0.021 1.00 0.00 C ATOM 316 C VAL A 33 1.966 -2.912 0.854 1.00 0.00 C ATOM 317 O VAL A 33 1.766 -3.128 2.048 1.00 0.00 O ATOM 318 CB VAL A 33 1.979 -4.955 -0.676 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.327 -4.407 -1.947 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.826 -6.191 -0.983 1.00 0.00 C ATOM 0 H VAL A 33 3.449 -5.202 1.515 1.00 0.00 H new ATOM 0 HA VAL A 33 3.291 -3.296 -0.767 1.00 0.00 H new ATOM 0 HB VAL A 33 1.183 -5.255 0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.740 -5.193 -2.423 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.675 -3.572 -1.691 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.101 -4.065 -2.635 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.209 -6.941 -1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.653 -5.912 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.220 -6.602 -0.054 1.00 0.00 H new ATOM 330 N CYS A 34 1.492 -1.868 0.190 1.00 0.00 N ATOM 331 CA CYS A 34 0.673 -0.869 0.853 1.00 0.00 C ATOM 332 C CYS A 34 -0.775 -1.364 0.863 1.00 0.00 C ATOM 333 O CYS A 34 -1.097 -2.362 0.220 1.00 0.00 O ATOM 334 CB CYS A 34 0.802 0.503 0.188 1.00 0.00 C ATOM 335 SG CYS A 34 -0.203 0.719 -1.327 1.00 0.00 S ATOM 0 H CYS A 34 1.660 -1.693 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 34 1.018 -0.736 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.516 1.269 0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.850 0.674 -0.060 1.00 0.00 H new ATOM 340 N THR A 35 -1.609 -0.643 1.599 1.00 0.00 N ATOM 341 CA THR A 35 -3.014 -0.998 1.700 1.00 0.00 C ATOM 342 C THR A 35 -3.892 0.241 1.506 1.00 0.00 C ATOM 343 O THR A 35 -3.389 1.318 1.188 1.00 0.00 O ATOM 344 CB THR A 35 -3.231 -1.691 3.046 1.00 0.00 C ATOM 345 OG1 THR A 35 -3.132 -0.637 4.000 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.083 -2.633 3.411 1.00 0.00 C ATOM 0 H THR A 35 -1.338 0.185 2.130 1.00 0.00 H new ATOM 0 HA THR A 35 -3.305 -1.691 0.911 1.00 0.00 H new ATOM 0 HB THR A 35 -4.166 -2.251 3.019 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.237 -0.241 3.958 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.287 -3.099 4.375 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.989 -3.405 2.647 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.153 -2.067 3.471 1.00 0.00 H new ATOM 354 N ARG A 36 -5.186 0.047 1.708 1.00 0.00 N ATOM 355 CA ARG A 36 -6.138 1.135 1.559 1.00 0.00 C ATOM 356 C ARG A 36 -6.889 1.366 2.871 1.00 0.00 C ATOM 357 O ARG A 36 -8.042 1.795 2.864 1.00 0.00 O ATOM 358 CB ARG A 36 -7.147 0.837 0.448 1.00 0.00 C ATOM 359 CG ARG A 36 -7.520 2.112 -0.310 1.00 0.00 C ATOM 360 CD ARG A 36 -7.769 1.817 -1.792 1.00 0.00 C ATOM 361 NE ARG A 36 -9.199 1.504 -2.012 1.00 0.00 N ATOM 362 CZ ARG A 36 -9.676 0.911 -3.115 1.00 0.00 C ATOM 363 NH1 ARG A 36 -8.841 0.564 -4.104 1.00 0.00 N ATOM 364 NH2 ARG A 36 -10.988 0.666 -3.228 1.00 0.00 N ATOM 0 H ARG A 36 -5.598 -0.847 1.974 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.577 2.031 1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.726 0.108 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.043 0.389 0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.413 2.554 0.132 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.720 2.845 -0.211 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.479 2.677 -2.396 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.151 0.979 -2.113 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.862 1.755 -1.279 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.842 0.751 -4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.204 0.113 -4.943 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.623 0.931 -2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.352 0.215 -4.067 1.00 0.00 H new