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= -0.115 X(o=-0.12,f=-0.59) 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= -0.198 K(o=-0.2,f=-1.6!) USER MOD Single : A 24 THR OG1 : rot -51:sc= -2.32! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot -17:sc= 0.209 USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.59 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -7.590 1.584 3.156 1.00 0.00 N ATOM 2 CA ASN A 8 -8.408 1.481 4.352 1.00 0.00 C ATOM 3 C ASN A 8 -7.992 0.240 5.144 1.00 0.00 C ATOM 4 O ASN A 8 -8.780 -0.300 5.918 1.00 0.00 O ATOM 5 CB ASN A 8 -9.889 1.340 3.997 1.00 0.00 C ATOM 6 CG ASN A 8 -10.669 2.596 4.389 1.00 0.00 C ATOM 7 OD1 ASN A 8 -10.439 3.204 5.422 1.00 0.00 O ATOM 8 ND2 ASN A 8 -11.604 2.949 3.511 1.00 0.00 N ATOM 0 HA ASN A 8 -8.263 2.388 4.938 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.995 1.161 2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -10.308 0.473 4.508 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -12.180 3.773 3.683 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.745 2.396 2.666 1.00 0.00 H new ATOM 15 N GLY A 9 -6.755 -0.177 4.922 1.00 0.00 N ATOM 16 CA GLY A 9 -6.224 -1.345 5.604 1.00 0.00 C ATOM 17 C GLY A 9 -6.518 -2.622 4.814 1.00 0.00 C ATOM 18 O GLY A 9 -6.937 -3.627 5.387 1.00 0.00 O ATOM 0 H GLY A 9 -6.104 0.273 4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.148 -1.235 5.737 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.662 -1.420 6.599 1.00 0.00 H new ATOM 22 N LEU A 10 -6.284 -2.542 3.513 1.00 0.00 N ATOM 23 CA LEU A 10 -6.518 -3.678 2.639 1.00 0.00 C ATOM 24 C LEU A 10 -5.265 -3.935 1.797 1.00 0.00 C ATOM 25 O LEU A 10 -4.773 -3.035 1.120 1.00 0.00 O ATOM 26 CB LEU A 10 -7.783 -3.464 1.807 1.00 0.00 C ATOM 27 CG LEU A 10 -9.104 -3.824 2.492 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.298 -3.326 1.675 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.186 -5.325 2.771 1.00 0.00 C ATOM 0 H LEU A 10 -5.934 -1.707 3.043 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.699 -4.578 3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.825 -2.417 1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.698 -4.053 0.894 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.139 -3.316 3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.224 -3.595 2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.242 -2.242 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.280 -3.786 0.687 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.134 -5.553 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.119 -5.874 1.832 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.363 -5.619 3.423 1.00 0.00 H new ATOM 41 N PRO A 11 -4.774 -5.201 1.870 1.00 0.00 N ATOM 42 CA PRO A 11 -3.588 -5.587 1.123 1.00 0.00 C ATOM 43 C PRO A 11 -3.909 -5.760 -0.364 1.00 0.00 C ATOM 44 O PRO A 11 -3.654 -6.817 -0.938 1.00 0.00 O ATOM 45 CB PRO A 11 -3.110 -6.872 1.780 1.00 0.00 C ATOM 46 CG PRO A 11 -4.298 -7.406 2.565 1.00 0.00 C ATOM 47 CD PRO A 11 -5.331 -6.294 2.662 1.00 0.00 C ATOM 0 HA PRO A 11 -2.808 -4.827 1.151 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.780 -7.593 1.033 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.261 -6.682 2.437 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.722 -8.279 2.069 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.986 -7.725 3.559 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.296 -6.615 2.270 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.491 -5.992 3.697 1.00 0.00 H new ATOM 55 N VAL A 12 -4.464 -4.705 -0.942 1.00 0.00 N ATOM 56 CA VAL A 12 -4.821 -4.727 -2.350 1.00 0.00 C ATOM 57 C VAL A 12 -4.579 -3.341 -2.954 1.00 0.00 C ATOM 58 O VAL A 12 -5.094 -3.030 -4.028 1.00 0.00 O ATOM 59 CB VAL A 12 -6.264 -5.207 -2.516 1.00 0.00 C ATOM 60 CG1 VAL A 12 -6.384 -6.699 -2.198 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.220 -4.384 -1.651 1.00 0.00 C ATOM 0 H VAL A 12 -4.675 -3.830 -0.461 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.193 -5.433 -2.893 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.547 -5.061 -3.558 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.419 -7.016 -2.323 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.746 -7.268 -2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.072 -6.878 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.239 -4.747 -1.789 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.938 -4.482 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.165 -3.336 -1.945 1.00 0.00 H new ATOM 71 N CYS A 13 -3.797 -2.547 -2.239 1.00 0.00 N ATOM 72 CA CYS A 13 -3.482 -1.203 -2.691 1.00 0.00 C ATOM 73 C CYS A 13 -3.034 -1.280 -4.152 1.00 0.00 C ATOM 74 O CYS A 13 -3.176 -0.315 -4.901 1.00 0.00 O ATOM 75 CB CYS A 13 -2.424 -0.542 -1.805 1.00 0.00 C ATOM 76 SG CYS A 13 -2.001 1.178 -2.268 1.00 0.00 S ATOM 0 H CYS A 13 -3.372 -2.809 -1.349 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.369 -0.574 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.778 -0.549 -0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.517 -1.145 -1.835 1.00 0.00 H new ATOM 81 N GLY A 14 -2.502 -2.439 -4.515 1.00 0.00 N ATOM 82 CA GLY A 14 -2.033 -2.654 -5.873 1.00 0.00 C ATOM 83 C GLY A 14 -0.610 -2.121 -6.053 1.00 0.00 C ATOM 84 O GLY A 14 0.037 -2.397 -7.062 1.00 0.00 O ATOM 0 H GLY A 14 -2.386 -3.238 -3.892 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.059 -3.718 -6.106 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.703 -2.158 -6.576 1.00 0.00 H new ATOM 88 N GLU A 15 -0.164 -1.368 -5.058 1.00 0.00 N ATOM 89 CA GLU A 15 1.170 -0.794 -5.094 1.00 0.00 C ATOM 90 C GLU A 15 1.956 -1.200 -3.845 1.00 0.00 C ATOM 91 O GLU A 15 1.385 -1.331 -2.764 1.00 0.00 O ATOM 92 CB GLU A 15 1.109 0.728 -5.232 1.00 0.00 C ATOM 93 CG GLU A 15 0.156 1.138 -6.357 1.00 0.00 C ATOM 94 CD GLU A 15 0.775 0.862 -7.728 1.00 0.00 C ATOM 95 OE1 GLU A 15 1.063 1.805 -8.480 1.00 0.00 O ATOM 96 OE2 GLU A 15 0.957 -0.385 -8.004 1.00 0.00 O ATOM 0 H GLU A 15 -0.703 -1.142 -4.222 1.00 0.00 H new ATOM 0 HA GLU A 15 1.689 -1.184 -5.970 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.779 1.169 -4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.106 1.119 -5.435 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.782 0.591 -6.261 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.082 2.198 -6.268 1.00 0.00 H new ATOM 104 N THR A 16 3.254 -1.387 -4.037 1.00 0.00 N ATOM 105 CA THR A 16 4.123 -1.775 -2.939 1.00 0.00 C ATOM 106 C THR A 16 4.798 -0.543 -2.332 1.00 0.00 C ATOM 107 O THR A 16 4.575 0.578 -2.786 1.00 0.00 O ATOM 108 CB THR A 16 5.116 -2.813 -3.468 1.00 0.00 C ATOM 109 OG1 THR A 16 4.390 -3.505 -4.480 1.00 0.00 O ATOM 110 CG2 THR A 16 5.438 -3.895 -2.434 1.00 0.00 C ATOM 0 H THR A 16 3.724 -1.277 -4.935 1.00 0.00 H new ATOM 0 HA THR A 16 3.556 -2.229 -2.127 1.00 0.00 H new ATOM 0 HB THR A 16 6.037 -2.313 -3.770 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.960 -4.196 -4.877 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.146 -4.606 -2.860 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.875 -3.433 -1.548 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.522 -4.417 -2.157 1.00 0.00 H new ATOM 118 N CYS A 17 5.609 -0.793 -1.315 1.00 0.00 N ATOM 119 CA CYS A 17 6.317 0.282 -0.641 1.00 0.00 C ATOM 120 C CYS A 17 7.554 -0.311 0.040 1.00 0.00 C ATOM 121 O CYS A 17 7.620 -0.375 1.266 1.00 0.00 O ATOM 122 CB CYS A 17 5.416 1.017 0.353 1.00 0.00 C ATOM 123 SG CYS A 17 4.840 0.002 1.763 1.00 0.00 S ATOM 0 H CYS A 17 5.792 -1.724 -0.941 1.00 0.00 H new ATOM 0 HA CYS A 17 6.628 1.030 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.956 1.880 0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.546 1.399 -0.181 1.00 0.00 H new ATOM 128 N VAL A 18 8.501 -0.728 -0.787 1.00 0.00 N ATOM 129 CA VAL A 18 9.732 -1.312 -0.280 1.00 0.00 C ATOM 130 C VAL A 18 10.635 -0.201 0.259 1.00 0.00 C ATOM 131 O VAL A 18 11.516 -0.455 1.079 1.00 0.00 O ATOM 132 CB VAL A 18 10.401 -2.150 -1.371 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.435 -3.107 -0.772 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.360 -2.913 -2.192 1.00 0.00 C ATOM 0 H VAL A 18 8.441 -0.673 -1.804 1.00 0.00 H new ATOM 0 HA VAL A 18 9.521 -1.989 0.548 1.00 0.00 H new ATOM 0 HB VAL A 18 10.924 -1.469 -2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.895 -3.691 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.203 -2.534 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.944 -3.779 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.862 -3.501 -2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.796 -3.578 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.679 -2.205 -2.664 1.00 0.00 H new ATOM 144 N GLY A 19 10.385 1.008 -0.224 1.00 0.00 N ATOM 145 CA GLY A 19 11.165 2.158 0.199 1.00 0.00 C ATOM 146 C GLY A 19 10.359 3.047 1.149 1.00 0.00 C ATOM 147 O GLY A 19 10.898 3.986 1.732 1.00 0.00 O ATOM 0 H GLY A 19 9.653 1.215 -0.904 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.076 1.822 0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.471 2.735 -0.673 1.00 0.00 H new ATOM 151 N GLY A 20 9.082 2.720 1.274 1.00 0.00 N ATOM 152 CA GLY A 20 8.197 3.477 2.144 1.00 0.00 C ATOM 153 C GLY A 20 7.429 4.538 1.353 1.00 0.00 C ATOM 154 O GLY A 20 6.921 5.499 1.929 1.00 0.00 O ATOM 0 H GLY A 20 8.638 1.941 0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.494 2.801 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.778 3.955 2.933 1.00 0.00 H new ATOM 158 N THR A 21 7.369 4.329 0.046 1.00 0.00 N ATOM 159 CA THR A 21 6.672 5.256 -0.828 1.00 0.00 C ATOM 160 C THR A 21 5.608 4.520 -1.647 1.00 0.00 C ATOM 161 O THR A 21 5.772 4.321 -2.849 1.00 0.00 O ATOM 162 CB THR A 21 7.716 5.969 -1.691 1.00 0.00 C ATOM 163 OG1 THR A 21 8.353 6.870 -0.790 1.00 0.00 O ATOM 164 CG2 THR A 21 7.082 6.879 -2.744 1.00 0.00 C ATOM 0 H THR A 21 7.792 3.531 -0.428 1.00 0.00 H new ATOM 0 HA THR A 21 6.133 6.010 -0.254 1.00 0.00 H new ATOM 0 HB THR A 21 8.347 5.229 -2.184 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.046 7.373 -1.266 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.866 7.360 -3.329 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.449 6.286 -3.404 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.478 7.640 -2.251 1.00 0.00 H new ATOM 172 N CYS A 22 4.542 4.136 -0.961 1.00 0.00 N ATOM 173 CA CYS A 22 3.451 3.428 -1.609 1.00 0.00 C ATOM 174 C CYS A 22 3.193 4.081 -2.969 1.00 0.00 C ATOM 175 O CYS A 22 2.870 3.396 -3.939 1.00 0.00 O ATOM 176 CB CYS A 22 2.193 3.407 -0.739 1.00 0.00 C ATOM 177 SG CYS A 22 1.533 5.059 -0.305 1.00 0.00 S ATOM 0 H CYS A 22 4.410 4.302 0.037 1.00 0.00 H new ATOM 0 HA CYS A 22 3.729 2.384 -1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.417 2.847 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.413 2.866 0.181 1.00 0.00 H new ATOM 182 N ASN A 23 3.348 5.395 -2.996 1.00 0.00 N ATOM 183 CA ASN A 23 3.137 6.148 -4.221 1.00 0.00 C ATOM 184 C ASN A 23 1.691 5.965 -4.684 1.00 0.00 C ATOM 185 O ASN A 23 1.382 6.156 -5.859 1.00 0.00 O ATOM 186 CB ASN A 23 4.058 5.652 -5.339 1.00 0.00 C ATOM 187 CG ASN A 23 4.571 6.819 -6.184 1.00 0.00 C ATOM 188 OD1 ASN A 23 4.755 7.929 -5.712 1.00 0.00 O ATOM 189 ND2 ASN A 23 4.792 6.507 -7.458 1.00 0.00 N ATOM 0 H ASN A 23 3.617 5.959 -2.190 1.00 0.00 H new ATOM 0 HA ASN A 23 3.354 7.196 -4.014 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.901 5.112 -4.908 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.519 4.948 -5.973 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.136 7.217 -8.105 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.617 5.558 -7.788 1.00 0.00 H new ATOM 196 N THR A 24 0.842 5.597 -3.736 1.00 0.00 N ATOM 197 CA THR A 24 -0.565 5.385 -4.032 1.00 0.00 C ATOM 198 C THR A 24 -1.428 6.385 -3.260 1.00 0.00 C ATOM 199 O THR A 24 -1.050 6.833 -2.178 1.00 0.00 O ATOM 200 CB THR A 24 -0.900 3.926 -3.720 1.00 0.00 C ATOM 201 OG1 THR A 24 0.331 3.237 -3.920 1.00 0.00 O ATOM 202 CG2 THR A 24 -1.845 3.308 -4.753 1.00 0.00 C ATOM 0 H THR A 24 1.101 5.440 -2.762 1.00 0.00 H new ATOM 0 HA THR A 24 -0.779 5.564 -5.086 1.00 0.00 H new ATOM 0 HB THR A 24 -1.352 3.861 -2.730 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.698 3.471 -4.798 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.050 2.272 -4.484 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.779 3.870 -4.774 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.380 3.342 -5.738 1.00 0.00 H new ATOM 210 N PRO A 25 -2.602 6.716 -3.862 1.00 0.00 N ATOM 211 CA PRO A 25 -3.522 7.655 -3.243 1.00 0.00 C ATOM 212 C PRO A 25 -4.265 7.005 -2.074 1.00 0.00 C ATOM 213 O PRO A 25 -4.666 5.845 -2.156 1.00 0.00 O ATOM 214 CB PRO A 25 -4.449 8.095 -4.364 1.00 0.00 C ATOM 215 CG PRO A 25 -4.312 7.044 -5.454 1.00 0.00 C ATOM 216 CD PRO A 25 -3.083 6.207 -5.143 1.00 0.00 C ATOM 0 HA PRO A 25 -3.014 8.514 -2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -5.479 8.164 -4.015 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -4.172 9.082 -4.736 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.202 6.416 -5.492 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.214 7.518 -6.431 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.331 5.147 -5.080 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.326 6.311 -5.920 1.00 0.00 H new ATOM 224 N GLY A 26 -4.425 7.780 -1.012 1.00 0.00 N ATOM 225 CA GLY A 26 -5.113 7.295 0.173 1.00 0.00 C ATOM 226 C GLY A 26 -4.646 5.884 0.537 1.00 0.00 C ATOM 227 O GLY A 26 -5.466 4.990 0.743 1.00 0.00 O ATOM 0 H GLY A 26 -4.090 8.741 -0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.927 7.970 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.189 7.292 -0.002 1.00 0.00 H new ATOM 231 N CYS A 27 -3.333 5.729 0.606 1.00 0.00 N ATOM 232 CA CYS A 27 -2.747 4.441 0.942 1.00 0.00 C ATOM 233 C CYS A 27 -2.135 4.542 2.340 1.00 0.00 C ATOM 234 O CYS A 27 -2.023 5.634 2.896 1.00 0.00 O ATOM 235 CB CYS A 27 -1.720 3.998 -0.100 1.00 0.00 C ATOM 236 SG CYS A 27 0.018 4.024 0.475 1.00 0.00 S ATOM 0 H CYS A 27 -2.657 6.473 0.435 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.522 3.674 0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.965 2.987 -0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.808 4.643 -0.974 1.00 0.00 H new ATOM 241 N THR A 28 -1.754 3.389 2.870 1.00 0.00 N ATOM 242 CA THR A 28 -1.155 3.333 4.192 1.00 0.00 C ATOM 243 C THR A 28 0.002 2.332 4.213 1.00 0.00 C ATOM 244 O THR A 28 -0.056 1.328 4.919 1.00 0.00 O ATOM 245 CB THR A 28 -2.261 3.006 5.198 1.00 0.00 C ATOM 246 OG1 THR A 28 -1.649 3.218 6.468 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.625 1.520 5.203 1.00 0.00 C ATOM 0 H THR A 28 -1.849 2.485 2.407 1.00 0.00 H new ATOM 0 HA THR A 28 -0.717 4.292 4.469 1.00 0.00 H new ATOM 0 HB THR A 28 -3.148 3.597 4.968 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.297 3.030 7.179 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.414 1.341 5.934 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.974 1.228 4.213 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.746 0.931 5.466 1.00 0.00 H new ATOM 255 N CYS A 29 1.023 2.642 3.429 1.00 0.00 N ATOM 256 CA CYS A 29 2.192 1.782 3.349 1.00 0.00 C ATOM 257 C CYS A 29 2.277 0.964 4.639 1.00 0.00 C ATOM 258 O CYS A 29 2.445 1.522 5.722 1.00 0.00 O ATOM 259 CB CYS A 29 3.470 2.586 3.099 1.00 0.00 C ATOM 260 SG CYS A 29 5.013 1.602 3.120 1.00 0.00 S ATOM 0 H CYS A 29 1.066 3.476 2.844 1.00 0.00 H new ATOM 0 HA CYS A 29 2.092 1.108 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.386 3.083 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.544 3.368 3.855 1.00 0.00 H new ATOM 265 N SER A 30 2.155 -0.345 4.479 1.00 0.00 N ATOM 266 CA SER A 30 2.215 -1.247 5.618 1.00 0.00 C ATOM 267 C SER A 30 3.382 -2.222 5.452 1.00 0.00 C ATOM 268 O SER A 30 3.769 -2.898 6.404 1.00 0.00 O ATOM 269 CB SER A 30 0.901 -2.013 5.783 1.00 0.00 C ATOM 270 OG SER A 30 0.964 -2.955 6.851 1.00 0.00 O ATOM 0 H SER A 30 2.015 -0.803 3.579 1.00 0.00 H new ATOM 0 HA SER A 30 2.373 -0.653 6.518 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.091 -1.308 5.969 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.665 -2.533 4.854 1.00 0.00 H new ATOM 0 HG SER A 30 1.901 -3.123 7.084 1.00 0.00 H new ATOM 276 N TRP A 31 3.909 -2.263 4.237 1.00 0.00 N ATOM 277 CA TRP A 31 5.024 -3.145 3.935 1.00 0.00 C ATOM 278 C TRP A 31 4.556 -4.586 4.143 1.00 0.00 C ATOM 279 O TRP A 31 3.867 -4.885 5.117 1.00 0.00 O ATOM 280 CB TRP A 31 6.250 -2.787 4.778 1.00 0.00 C ATOM 281 CG TRP A 31 7.517 -2.538 3.959 1.00 0.00 C ATOM 282 CD1 TRP A 31 8.033 -1.364 3.572 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.414 -3.542 3.436 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.191 -1.535 2.842 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.431 -2.901 2.758 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.367 -4.943 3.535 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.477 -3.583 2.125 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.420 -5.610 2.897 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.452 -4.981 2.210 1.00 0.00 C ATOM 0 H TRP A 31 3.585 -1.700 3.451 1.00 0.00 H new ATOM 0 HA TRP A 31 5.339 -3.027 2.898 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.027 -1.895 5.364 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.440 -3.594 5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.597 -0.403 3.803 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.765 -0.795 2.438 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.581 -5.464 4.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.261 -3.059 1.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.431 -6.689 2.942 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.230 -5.567 1.744 1.00 0.00 H new ATOM 300 N PRO A 32 4.959 -5.465 3.186 1.00 0.00 N ATOM 301 CA PRO A 32 5.774 -5.028 2.064 1.00 0.00 C ATOM 302 C PRO A 32 4.934 -4.251 1.048 1.00 0.00 C ATOM 303 O PRO A 32 5.475 -3.510 0.229 1.00 0.00 O ATOM 304 CB PRO A 32 6.371 -6.303 1.492 1.00 0.00 C ATOM 305 CG PRO A 32 5.509 -7.439 2.017 1.00 0.00 C ATOM 306 CD PRO A 32 4.653 -6.891 3.146 1.00 0.00 C ATOM 0 HA PRO A 32 6.561 -4.334 2.359 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.367 -6.281 0.402 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.408 -6.423 1.805 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.881 -7.840 1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.133 -8.258 2.374 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.593 -7.063 2.958 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.892 -7.374 4.094 1.00 0.00 H new ATOM 314 N VAL A 33 3.626 -4.449 1.134 1.00 0.00 N ATOM 315 CA VAL A 33 2.708 -3.777 0.230 1.00 0.00 C ATOM 316 C VAL A 33 1.896 -2.742 1.014 1.00 0.00 C ATOM 317 O VAL A 33 1.676 -2.900 2.214 1.00 0.00 O ATOM 318 CB VAL A 33 1.832 -4.806 -0.487 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.211 -4.210 -1.751 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.627 -6.073 -0.809 1.00 0.00 C ATOM 0 H VAL A 33 3.181 -5.064 1.815 1.00 0.00 H new ATOM 0 HA VAL A 33 3.257 -3.242 -0.545 1.00 0.00 H new ATOM 0 HB VAL A 33 1.020 -5.083 0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.593 -4.962 -2.242 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.595 -3.352 -1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.002 -3.891 -2.430 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.981 -6.788 -1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.469 -5.820 -1.454 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.999 -6.514 0.116 1.00 0.00 H new ATOM 330 N CYS A 34 1.471 -1.708 0.302 1.00 0.00 N ATOM 331 CA CYS A 34 0.689 -0.649 0.916 1.00 0.00 C ATOM 332 C CYS A 34 -0.774 -1.095 0.957 1.00 0.00 C ATOM 333 O CYS A 34 -1.184 -1.964 0.188 1.00 0.00 O ATOM 334 CB CYS A 34 0.859 0.681 0.178 1.00 0.00 C ATOM 335 SG CYS A 34 -0.406 1.017 -1.100 1.00 0.00 S ATOM 0 H CYS A 34 1.654 -1.582 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 34 1.044 -0.474 1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.841 1.490 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.843 0.697 -0.292 1.00 0.00 H new ATOM 340 N THR A 35 -1.521 -0.481 1.862 1.00 0.00 N ATOM 341 CA THR A 35 -2.930 -0.804 2.014 1.00 0.00 C ATOM 342 C THR A 35 -3.781 0.464 1.920 1.00 0.00 C ATOM 343 O THR A 35 -3.310 1.557 2.233 1.00 0.00 O ATOM 344 CB THR A 35 -3.103 -1.555 3.335 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.105 -0.997 4.186 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.715 -3.032 3.224 1.00 0.00 C ATOM 0 H THR A 35 -1.177 0.239 2.498 1.00 0.00 H new ATOM 0 HA THR A 35 -3.277 -1.451 1.208 1.00 0.00 H new ATOM 0 HB THR A 35 -4.139 -1.475 3.664 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.148 -1.427 5.066 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.856 -3.519 4.189 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.343 -3.518 2.477 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.669 -3.112 2.927 1.00 0.00 H new ATOM 354 N ARG A 36 -5.019 0.277 1.487 1.00 0.00 N ATOM 355 CA ARG A 36 -5.941 1.392 1.349 1.00 0.00 C ATOM 356 C ARG A 36 -6.389 1.885 2.726 1.00 0.00 C ATOM 357 O ARG A 36 -5.600 2.466 3.469 1.00 0.00 O ATOM 358 CB ARG A 36 -7.170 0.992 0.532 1.00 0.00 C ATOM 359 CG ARG A 36 -6.897 1.118 -0.969 1.00 0.00 C ATOM 360 CD ARG A 36 -7.628 0.026 -1.753 1.00 0.00 C ATOM 361 NE ARG A 36 -8.932 0.534 -2.232 1.00 0.00 N ATOM 362 CZ ARG A 36 -9.686 -0.083 -3.151 1.00 0.00 C ATOM 363 NH1 ARG A 36 -9.270 -1.234 -3.698 1.00 0.00 N ATOM 364 NH2 ARG A 36 -10.857 0.451 -3.526 1.00 0.00 N ATOM 0 H ARG A 36 -5.406 -0.630 1.227 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.417 2.193 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.450 -0.034 0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.014 1.624 0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.218 2.099 -1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.825 1.048 -1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.020 -0.294 -2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.779 -0.848 -1.120 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.279 1.409 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.379 -1.641 -3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.845 -1.703 -4.398 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.174 1.327 -3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.431 -0.019 -4.226 1.00 0.00 H new TER 378 ARG A 36