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= -0.036 X(o=-0.036,f=-0.29) 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=-0.084) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.44 USER MOD Single : A 28 THR OG1 : rot 18:sc= 0.295 USER MOD Single : A 30 SER OG : rot -25:sc= 0.944 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.61 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.973 1.355 3.640 1.00 0.00 N ATOM 2 CA ASN A 8 -7.702 1.536 4.884 1.00 0.00 C ATOM 3 C ASN A 8 -7.589 0.265 5.728 1.00 0.00 C ATOM 4 O ASN A 8 -8.428 0.011 6.589 1.00 0.00 O ATOM 5 CB ASN A 8 -9.187 1.796 4.618 1.00 0.00 C ATOM 6 CG ASN A 8 -9.815 2.601 5.757 1.00 0.00 C ATOM 7 OD1 ASN A 8 -9.309 3.628 6.179 1.00 0.00 O ATOM 8 ND2 ASN A 8 -10.943 2.080 6.230 1.00 0.00 N ATOM 0 HA ASN A 8 -7.272 2.392 5.405 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.303 2.337 3.679 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.712 0.847 4.506 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.439 2.543 6.991 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.313 1.217 5.831 1.00 0.00 H new ATOM 15 N GLY A 9 -6.543 -0.499 5.449 1.00 0.00 N ATOM 16 CA GLY A 9 -6.308 -1.738 6.171 1.00 0.00 C ATOM 17 C GLY A 9 -6.607 -2.953 5.291 1.00 0.00 C ATOM 18 O GLY A 9 -6.932 -4.026 5.795 1.00 0.00 O ATOM 0 H GLY A 9 -5.849 -0.284 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.272 -1.775 6.508 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.935 -1.768 7.062 1.00 0.00 H new ATOM 22 N LEU A 10 -6.488 -2.742 3.988 1.00 0.00 N ATOM 23 CA LEU A 10 -6.742 -3.806 3.031 1.00 0.00 C ATOM 24 C LEU A 10 -5.539 -3.941 2.094 1.00 0.00 C ATOM 25 O LEU A 10 -5.168 -2.987 1.413 1.00 0.00 O ATOM 26 CB LEU A 10 -8.065 -3.566 2.302 1.00 0.00 C ATOM 27 CG LEU A 10 -9.329 -3.993 3.050 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.572 -3.343 2.440 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.448 -5.518 3.102 1.00 0.00 C ATOM 0 H LEU A 10 -6.219 -1.850 3.573 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.856 -4.761 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.143 -2.503 2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.034 -4.096 1.350 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.252 -3.641 4.079 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.457 -3.663 2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.481 -2.258 2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.665 -3.644 1.396 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.355 -5.794 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.492 -5.914 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.581 -5.933 3.616 1.00 0.00 H new ATOM 41 N PRO A 11 -4.948 -5.166 2.092 1.00 0.00 N ATOM 42 CA PRO A 11 -3.795 -5.438 1.250 1.00 0.00 C ATOM 43 C PRO A 11 -4.210 -5.597 -0.214 1.00 0.00 C ATOM 44 O PRO A 11 -4.006 -6.653 -0.810 1.00 0.00 O ATOM 45 CB PRO A 11 -3.173 -6.698 1.830 1.00 0.00 C ATOM 46 CG PRO A 11 -4.256 -7.344 2.681 1.00 0.00 C ATOM 47 CD PRO A 11 -5.360 -6.320 2.886 1.00 0.00 C ATOM 0 HA PRO A 11 -3.075 -4.619 1.246 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.845 -7.372 1.038 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.295 -6.460 2.430 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.648 -8.234 2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.848 -7.663 3.640 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.324 -6.705 2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.467 -6.058 3.939 1.00 0.00 H new ATOM 55 N VAL A 12 -4.785 -4.530 -0.751 1.00 0.00 N ATOM 56 CA VAL A 12 -5.229 -4.538 -2.134 1.00 0.00 C ATOM 57 C VAL A 12 -4.995 -3.156 -2.748 1.00 0.00 C ATOM 58 O VAL A 12 -5.616 -2.804 -3.750 1.00 0.00 O ATOM 59 CB VAL A 12 -6.691 -4.986 -2.212 1.00 0.00 C ATOM 60 CG1 VAL A 12 -6.847 -6.431 -1.735 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.596 -4.044 -1.414 1.00 0.00 C ATOM 0 H VAL A 12 -4.953 -3.656 -0.253 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.651 -5.256 -2.716 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.000 -4.943 -3.256 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.895 -6.725 -1.800 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.246 -7.088 -2.363 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.512 -6.511 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.629 -4.384 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.287 -4.041 -0.369 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.518 -3.035 -1.818 1.00 0.00 H new ATOM 71 N CYS A 13 -4.097 -2.410 -2.122 1.00 0.00 N ATOM 72 CA CYS A 13 -3.772 -1.075 -2.594 1.00 0.00 C ATOM 73 C CYS A 13 -3.444 -1.160 -4.086 1.00 0.00 C ATOM 74 O CYS A 13 -3.923 -0.350 -4.878 1.00 0.00 O ATOM 75 CB CYS A 13 -2.626 -0.454 -1.792 1.00 0.00 C ATOM 76 SG CYS A 13 -1.732 0.893 -2.649 1.00 0.00 S ATOM 0 H CYS A 13 -3.584 -2.705 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.628 -0.417 -2.448 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.025 -0.067 -0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.914 -1.238 -1.536 1.00 0.00 H new ATOM 81 N GLY A 14 -2.630 -2.148 -4.426 1.00 0.00 N ATOM 82 CA GLY A 14 -2.232 -2.350 -5.808 1.00 0.00 C ATOM 83 C GLY A 14 -0.800 -1.864 -6.044 1.00 0.00 C ATOM 84 O GLY A 14 -0.262 -2.015 -7.139 1.00 0.00 O ATOM 0 H GLY A 14 -2.235 -2.818 -3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.307 -3.408 -6.061 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.915 -1.815 -6.468 1.00 0.00 H new ATOM 88 N GLU A 15 -0.225 -1.290 -4.997 1.00 0.00 N ATOM 89 CA GLU A 15 1.134 -0.781 -5.076 1.00 0.00 C ATOM 90 C GLU A 15 1.958 -1.285 -3.889 1.00 0.00 C ATOM 91 O GLU A 15 1.417 -1.880 -2.959 1.00 0.00 O ATOM 92 CB GLU A 15 1.145 0.747 -5.142 1.00 0.00 C ATOM 93 CG GLU A 15 2.016 1.240 -6.299 1.00 0.00 C ATOM 94 CD GLU A 15 1.199 1.362 -7.587 1.00 0.00 C ATOM 95 OE1 GLU A 15 0.234 0.609 -7.782 1.00 0.00 O ATOM 96 OE2 GLU A 15 1.599 2.280 -8.400 1.00 0.00 O ATOM 0 H GLU A 15 -0.675 -1.166 -4.090 1.00 0.00 H new ATOM 0 HA GLU A 15 1.588 -1.154 -5.994 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.127 1.116 -5.266 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.519 1.152 -4.202 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.449 2.208 -6.046 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.845 0.550 -6.454 1.00 0.00 H new ATOM 104 N THR A 16 3.256 -1.028 -3.960 1.00 0.00 N ATOM 105 CA THR A 16 4.162 -1.447 -2.903 1.00 0.00 C ATOM 106 C THR A 16 4.901 -0.240 -2.324 1.00 0.00 C ATOM 107 O THR A 16 4.751 0.878 -2.814 1.00 0.00 O ATOM 108 CB THR A 16 5.096 -2.514 -3.477 1.00 0.00 C ATOM 109 OG1 THR A 16 4.321 -3.145 -4.491 1.00 0.00 O ATOM 110 CG2 THR A 16 5.388 -3.635 -2.478 1.00 0.00 C ATOM 0 H THR A 16 3.702 -0.535 -4.733 1.00 0.00 H new ATOM 0 HA THR A 16 3.618 -1.886 -2.067 1.00 0.00 H new ATOM 0 HB THR A 16 6.033 -2.049 -3.784 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.852 -3.850 -4.917 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.055 -4.365 -2.936 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.862 -3.217 -1.590 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.455 -4.123 -2.195 1.00 0.00 H new ATOM 118 N CYS A 17 5.682 -0.506 -1.287 1.00 0.00 N ATOM 119 CA CYS A 17 6.445 0.545 -0.635 1.00 0.00 C ATOM 120 C CYS A 17 7.682 -0.086 0.007 1.00 0.00 C ATOM 121 O CYS A 17 7.786 -0.150 1.231 1.00 0.00 O ATOM 122 CB CYS A 17 5.598 1.308 0.386 1.00 0.00 C ATOM 123 SG CYS A 17 4.796 0.260 1.654 1.00 0.00 S ATOM 0 H CYS A 17 5.803 -1.434 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 17 6.758 1.283 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.231 2.040 0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.827 1.865 -0.146 1.00 0.00 H new ATOM 128 N VAL A 18 8.588 -0.537 -0.848 1.00 0.00 N ATOM 129 CA VAL A 18 9.814 -1.161 -0.381 1.00 0.00 C ATOM 130 C VAL A 18 10.766 -0.080 0.137 1.00 0.00 C ATOM 131 O VAL A 18 11.646 -0.361 0.949 1.00 0.00 O ATOM 132 CB VAL A 18 10.426 -2.013 -1.493 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.445 -3.004 -0.928 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.338 -2.738 -2.289 1.00 0.00 C ATOM 0 H VAL A 18 8.497 -0.483 -1.862 1.00 0.00 H new ATOM 0 HA VAL A 18 9.606 -1.836 0.449 1.00 0.00 H new ATOM 0 HB VAL A 18 10.952 -1.346 -2.175 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.865 -3.597 -1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.244 -2.458 -0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.953 -3.664 -0.213 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.800 -3.337 -3.074 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.771 -3.388 -1.622 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.667 -2.006 -2.739 1.00 0.00 H new ATOM 144 N GLY A 19 10.557 1.132 -0.353 1.00 0.00 N ATOM 145 CA GLY A 19 11.385 2.256 0.050 1.00 0.00 C ATOM 146 C GLY A 19 10.717 3.056 1.170 1.00 0.00 C ATOM 147 O GLY A 19 11.353 3.899 1.801 1.00 0.00 O ATOM 0 H GLY A 19 9.826 1.361 -1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.357 1.894 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.566 2.905 -0.807 1.00 0.00 H new ATOM 151 N GLY A 20 9.442 2.765 1.383 1.00 0.00 N ATOM 152 CA GLY A 20 8.681 3.446 2.416 1.00 0.00 C ATOM 153 C GLY A 20 7.684 4.430 1.803 1.00 0.00 C ATOM 154 O GLY A 20 7.149 5.292 2.499 1.00 0.00 O ATOM 0 H GLY A 20 8.917 2.066 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.148 2.714 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.360 3.978 3.082 1.00 0.00 H new ATOM 158 N THR A 21 7.462 4.269 0.507 1.00 0.00 N ATOM 159 CA THR A 21 6.538 5.133 -0.208 1.00 0.00 C ATOM 160 C THR A 21 5.680 4.313 -1.174 1.00 0.00 C ATOM 161 O THR A 21 6.190 3.761 -2.147 1.00 0.00 O ATOM 162 CB THR A 21 7.353 6.228 -0.900 1.00 0.00 C ATOM 163 OG1 THR A 21 6.384 6.971 -1.634 1.00 0.00 O ATOM 164 CG2 THR A 21 8.288 5.670 -1.975 1.00 0.00 C ATOM 0 H THR A 21 7.906 3.552 -0.067 1.00 0.00 H new ATOM 0 HA THR A 21 5.836 5.612 0.475 1.00 0.00 H new ATOM 0 HB THR A 21 7.937 6.770 -0.157 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.827 7.703 -2.112 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.843 6.488 -2.435 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.987 4.968 -1.521 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.701 5.156 -2.737 1.00 0.00 H new ATOM 172 N CYS A 22 4.391 4.259 -0.870 1.00 0.00 N ATOM 173 CA CYS A 22 3.458 3.516 -1.698 1.00 0.00 C ATOM 174 C CYS A 22 3.489 4.109 -3.108 1.00 0.00 C ATOM 175 O CYS A 22 3.359 3.384 -4.093 1.00 0.00 O ATOM 176 CB CYS A 22 2.046 3.524 -1.108 1.00 0.00 C ATOM 177 SG CYS A 22 1.501 5.140 -0.447 1.00 0.00 S ATOM 0 H CYS A 22 3.972 4.718 -0.061 1.00 0.00 H new ATOM 0 HA CYS A 22 3.759 2.469 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.343 3.207 -1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.997 2.785 -0.308 1.00 0.00 H new ATOM 182 N ASN A 23 3.663 5.421 -3.160 1.00 0.00 N ATOM 183 CA ASN A 23 3.714 6.120 -4.433 1.00 0.00 C ATOM 184 C ASN A 23 2.290 6.318 -4.958 1.00 0.00 C ATOM 185 O ASN A 23 2.093 6.909 -6.019 1.00 0.00 O ATOM 186 CB ASN A 23 4.492 5.313 -5.474 1.00 0.00 C ATOM 187 CG ASN A 23 5.443 6.213 -6.266 1.00 0.00 C ATOM 188 OD1 ASN A 23 6.284 6.905 -5.719 1.00 0.00 O ATOM 189 ND2 ASN A 23 5.262 6.164 -7.583 1.00 0.00 N ATOM 0 H ASN A 23 3.771 6.019 -2.341 1.00 0.00 H new ATOM 0 HA ASN A 23 4.211 7.077 -4.273 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.059 4.525 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.796 4.824 -6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.847 6.728 -8.199 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.538 5.562 -7.976 1.00 0.00 H new ATOM 196 N THR A 24 1.335 5.815 -4.190 1.00 0.00 N ATOM 197 CA THR A 24 -0.064 5.930 -4.563 1.00 0.00 C ATOM 198 C THR A 24 -0.863 6.600 -3.443 1.00 0.00 C ATOM 199 O THR A 24 -0.569 6.405 -2.265 1.00 0.00 O ATOM 200 CB THR A 24 -0.575 4.533 -4.921 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.916 4.752 -5.349 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.717 3.630 -3.695 1.00 0.00 C ATOM 0 H THR A 24 1.503 5.327 -3.310 1.00 0.00 H new ATOM 0 HA THR A 24 -0.188 6.571 -5.436 1.00 0.00 H new ATOM 0 HB THR A 24 0.106 4.070 -5.636 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.322 3.897 -5.602 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.083 2.651 -4.005 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.253 3.518 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.423 4.076 -2.994 1.00 0.00 H new ATOM 210 N PRO A 25 -1.882 7.397 -3.862 1.00 0.00 N ATOM 211 CA PRO A 25 -2.724 8.097 -2.907 1.00 0.00 C ATOM 212 C PRO A 25 -3.706 7.136 -2.234 1.00 0.00 C ATOM 213 O PRO A 25 -3.748 5.952 -2.566 1.00 0.00 O ATOM 214 CB PRO A 25 -3.416 9.183 -3.715 1.00 0.00 C ATOM 215 CG PRO A 25 -3.295 8.761 -5.170 1.00 0.00 C ATOM 216 CD PRO A 25 -2.258 7.652 -5.249 1.00 0.00 C ATOM 0 HA PRO A 25 -2.156 8.531 -2.085 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.461 9.281 -3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.946 10.152 -3.549 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.256 8.412 -5.548 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.997 9.607 -5.789 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.669 6.758 -5.719 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.397 7.957 -5.843 1.00 0.00 H new ATOM 224 N GLY A 26 -4.472 7.680 -1.299 1.00 0.00 N ATOM 225 CA GLY A 26 -5.450 6.886 -0.576 1.00 0.00 C ATOM 226 C GLY A 26 -4.922 5.475 -0.310 1.00 0.00 C ATOM 227 O GLY A 26 -5.644 4.494 -0.484 1.00 0.00 O ATOM 0 H GLY A 26 -4.435 8.662 -1.026 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.691 7.372 0.369 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.375 6.830 -1.151 1.00 0.00 H new ATOM 231 N CYS A 27 -3.665 5.417 0.108 1.00 0.00 N ATOM 232 CA CYS A 27 -3.032 4.142 0.399 1.00 0.00 C ATOM 233 C CYS A 27 -2.541 4.171 1.849 1.00 0.00 C ATOM 234 O CYS A 27 -2.607 5.206 2.510 1.00 0.00 O ATOM 235 CB CYS A 27 -1.899 3.836 -0.581 1.00 0.00 C ATOM 236 SG CYS A 27 -0.214 4.060 0.097 1.00 0.00 S ATOM 0 H CYS A 27 -3.069 6.232 0.252 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.756 3.337 0.277 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.003 2.807 -0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.011 4.477 -1.456 1.00 0.00 H new ATOM 241 N THR A 28 -2.060 3.022 2.299 1.00 0.00 N ATOM 242 CA THR A 28 -1.557 2.902 3.657 1.00 0.00 C ATOM 243 C THR A 28 -0.332 1.988 3.694 1.00 0.00 C ATOM 244 O THR A 28 -0.413 0.853 4.162 1.00 0.00 O ATOM 245 CB THR A 28 -2.706 2.415 4.545 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.382 3.610 4.925 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.213 1.827 5.869 1.00 0.00 C ATOM 0 H THR A 28 -2.008 2.166 1.747 1.00 0.00 H new ATOM 0 HA THR A 28 -1.216 3.864 4.039 1.00 0.00 H new ATOM 0 HB THR A 28 -3.287 1.665 4.009 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.132 4.335 4.315 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.067 1.497 6.461 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.560 0.978 5.669 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.661 2.587 6.421 1.00 0.00 H new ATOM 255 N CYS A 29 0.776 2.517 3.194 1.00 0.00 N ATOM 256 CA CYS A 29 2.017 1.763 3.164 1.00 0.00 C ATOM 257 C CYS A 29 2.154 1.008 4.488 1.00 0.00 C ATOM 258 O CYS A 29 2.247 1.622 5.550 1.00 0.00 O ATOM 259 CB CYS A 29 3.222 2.667 2.897 1.00 0.00 C ATOM 260 SG CYS A 29 4.849 1.842 3.044 1.00 0.00 S ATOM 0 H CYS A 29 0.839 3.458 2.807 1.00 0.00 H new ATOM 0 HA CYS A 29 1.991 1.049 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.131 3.083 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.191 3.505 3.594 1.00 0.00 H new ATOM 265 N SER A 30 2.161 -0.313 4.382 1.00 0.00 N ATOM 266 CA SER A 30 2.284 -1.157 5.557 1.00 0.00 C ATOM 267 C SER A 30 3.465 -2.116 5.391 1.00 0.00 C ATOM 268 O SER A 30 3.868 -2.781 6.345 1.00 0.00 O ATOM 269 CB SER A 30 0.995 -1.942 5.810 1.00 0.00 C ATOM 270 OG SER A 30 0.747 -2.904 4.789 1.00 0.00 O ATOM 0 H SER A 30 2.083 -0.819 3.500 1.00 0.00 H new ATOM 0 HA SER A 30 2.462 -0.516 6.421 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.061 -2.446 6.774 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.155 -1.250 5.868 1.00 0.00 H new ATOM 0 HG SER A 30 1.184 -2.620 3.959 1.00 0.00 H new ATOM 276 N TRP A 31 3.986 -2.158 4.173 1.00 0.00 N ATOM 277 CA TRP A 31 5.112 -3.025 3.871 1.00 0.00 C ATOM 278 C TRP A 31 4.670 -4.471 4.101 1.00 0.00 C ATOM 279 O TRP A 31 4.026 -4.775 5.103 1.00 0.00 O ATOM 280 CB TRP A 31 6.341 -2.635 4.695 1.00 0.00 C ATOM 281 CG TRP A 31 7.604 -2.413 3.862 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.148 -1.249 3.481 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.467 -3.435 3.319 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.292 -1.445 2.735 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.492 -2.816 2.634 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.383 -4.836 3.405 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.512 -3.520 1.982 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.410 -5.524 2.747 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.450 -4.916 2.053 1.00 0.00 C ATOM 0 H TRP A 31 3.649 -1.606 3.384 1.00 0.00 H new ATOM 0 HA TRP A 31 5.415 -2.916 2.830 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.119 -1.723 5.250 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.536 -3.416 5.430 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.742 -0.279 3.727 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.882 -0.717 2.332 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.590 -5.341 3.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.305 -3.012 1.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.393 -6.603 2.781 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.206 -5.518 1.571 1.00 0.00 H new ATOM 300 N PRO A 32 5.045 -5.348 3.131 1.00 0.00 N ATOM 301 CA PRO A 32 5.808 -4.905 1.976 1.00 0.00 C ATOM 302 C PRO A 32 4.918 -4.142 0.992 1.00 0.00 C ATOM 303 O PRO A 32 5.408 -3.334 0.204 1.00 0.00 O ATOM 304 CB PRO A 32 6.396 -6.175 1.383 1.00 0.00 C ATOM 305 CG PRO A 32 5.570 -7.320 1.946 1.00 0.00 C ATOM 306 CD PRO A 32 4.754 -6.778 3.108 1.00 0.00 C ATOM 0 HA PRO A 32 6.598 -4.201 2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.347 -6.157 0.294 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.447 -6.282 1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.915 -7.732 1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.218 -8.130 2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.689 -6.963 2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 32 5.037 -7.255 4.047 1.00 0.00 H new ATOM 314 N VAL A 33 3.626 -4.425 1.069 1.00 0.00 N ATOM 315 CA VAL A 33 2.664 -3.776 0.195 1.00 0.00 C ATOM 316 C VAL A 33 1.790 -2.829 1.020 1.00 0.00 C ATOM 317 O VAL A 33 1.515 -3.093 2.189 1.00 0.00 O ATOM 318 CB VAL A 33 1.853 -4.829 -0.564 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.269 -4.246 -1.853 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.702 -6.068 -0.857 1.00 0.00 C ATOM 0 H VAL A 33 3.223 -5.095 1.724 1.00 0.00 H new ATOM 0 HA VAL A 33 3.176 -3.175 -0.557 1.00 0.00 H new ATOM 0 HB VAL A 33 1.022 -5.135 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.697 -5.014 -2.374 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.614 -3.409 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.079 -3.899 -2.495 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.102 -6.801 -1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.562 -5.785 -1.464 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.048 -6.502 0.081 1.00 0.00 H new ATOM 330 N CYS A 34 1.378 -1.746 0.378 1.00 0.00 N ATOM 331 CA CYS A 34 0.540 -0.758 1.038 1.00 0.00 C ATOM 332 C CYS A 34 -0.890 -1.300 1.092 1.00 0.00 C ATOM 333 O CYS A 34 -1.211 -2.282 0.425 1.00 0.00 O ATOM 334 CB CYS A 34 0.610 0.600 0.338 1.00 0.00 C ATOM 335 SG CYS A 34 -0.443 0.752 -1.152 1.00 0.00 S ATOM 0 H CYS A 34 1.608 -1.530 -0.592 1.00 0.00 H new ATOM 0 HA CYS A 34 0.902 -0.589 2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.323 1.375 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.645 0.794 0.056 1.00 0.00 H new ATOM 340 N THR A 35 -1.710 -0.634 1.891 1.00 0.00 N ATOM 341 CA THR A 35 -3.098 -1.036 2.040 1.00 0.00 C ATOM 342 C THR A 35 -4.030 0.137 1.729 1.00 0.00 C ATOM 343 O THR A 35 -3.573 1.263 1.539 1.00 0.00 O ATOM 344 CB THR A 35 -3.279 -1.596 3.453 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.432 -0.783 4.260 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.697 -3.004 3.603 1.00 0.00 C ATOM 0 H THR A 35 -1.440 0.181 2.442 1.00 0.00 H new ATOM 0 HA THR A 35 -3.361 -1.818 1.328 1.00 0.00 H new ATOM 0 HB THR A 35 -4.340 -1.612 3.704 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.489 -1.077 5.193 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.852 -3.355 4.623 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.195 -3.680 2.908 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.629 -2.981 3.385 1.00 0.00 H new ATOM 354 N ARG A 36 -5.318 -0.167 1.686 1.00 0.00 N ATOM 355 CA ARG A 36 -6.318 0.848 1.401 1.00 0.00 C ATOM 356 C ARG A 36 -7.423 0.818 2.459 1.00 0.00 C ATOM 357 O ARG A 36 -8.603 0.940 2.133 1.00 0.00 O ATOM 358 CB ARG A 36 -6.940 0.636 0.019 1.00 0.00 C ATOM 359 CG ARG A 36 -7.727 -0.674 -0.033 1.00 0.00 C ATOM 360 CD ARG A 36 -8.805 -0.624 -1.119 1.00 0.00 C ATOM 361 NE ARG A 36 -10.076 -0.128 -0.547 1.00 0.00 N ATOM 362 CZ ARG A 36 -11.271 -0.261 -1.142 1.00 0.00 C ATOM 363 NH1 ARG A 36 -11.362 -0.877 -2.329 1.00 0.00 N ATOM 364 NH2 ARG A 36 -12.371 0.220 -0.549 1.00 0.00 N ATOM 0 H ARG A 36 -5.693 -1.102 1.844 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.820 1.817 1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.600 1.470 -0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.156 0.624 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.047 -1.503 -0.228 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.190 -0.863 0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.484 0.027 -1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.951 -1.617 -1.544 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.042 0.345 0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.523 -1.244 -2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.270 -0.979 -2.782 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.300 0.687 0.355 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.280 0.119 -1.001 1.00 0.00 H new TER 378 ARG A 36