USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 6 MET CE :methyl -151:sc= -0.176 (180deg=-2.14) USER MOD Single : A 12 LYS NZ :NH3+ 151:sc= -0.244 (180deg=-0.574) USER MOD Single : A 13 SER OG : rot -50:sc= 0.0629 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0149 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 24:sc= 0.509 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 170:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -2.693 6.440 3.777 1.00 0.00 N ATOM 21 CA GLY A 3 -2.783 5.045 4.304 1.00 0.00 C ATOM 22 C GLY A 3 -1.385 4.423 4.386 1.00 0.00 C ATOM 23 O GLY A 3 -0.571 4.591 3.500 1.00 0.00 O ATOM 0 HA2 GLY A 3 -3.246 5.050 5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.420 4.443 3.656 1.00 0.00 H new ATOM 27 N GLY A 4 -1.108 3.701 5.444 1.00 0.00 N ATOM 28 CA GLY A 4 0.234 3.061 5.589 1.00 0.00 C ATOM 29 C GLY A 4 0.099 1.734 6.345 1.00 0.00 C ATOM 30 O GLY A 4 -0.369 1.699 7.466 1.00 0.00 O ATOM 0 H GLY A 4 -1.755 3.528 6.214 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.672 2.887 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.909 3.728 6.125 1.00 0.00 H new ATOM 34 N LEU A 5 0.517 0.646 5.732 1.00 0.00 N ATOM 35 CA LEU A 5 0.437 -0.703 6.386 1.00 0.00 C ATOM 36 C LEU A 5 -1.024 -1.139 6.575 1.00 0.00 C ATOM 37 O LEU A 5 -1.705 -0.702 7.484 1.00 0.00 O ATOM 38 CB LEU A 5 1.151 -0.556 7.739 1.00 0.00 C ATOM 39 CG LEU A 5 1.972 -1.817 8.028 1.00 0.00 C ATOM 40 CD1 LEU A 5 3.052 -1.991 6.957 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.632 -1.688 9.404 1.00 0.00 C ATOM 0 H LEU A 5 0.915 0.637 4.793 1.00 0.00 H new ATOM 0 HA LEU A 5 0.906 -1.472 5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.802 0.318 7.725 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.420 -0.396 8.532 1.00 0.00 H new ATOM 0 HG LEU A 5 1.314 -2.686 8.017 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.632 -2.889 7.168 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.582 -2.084 5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.712 -1.123 6.961 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.217 -2.584 9.612 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.287 -0.817 9.413 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.862 -1.571 10.167 1.00 0.00 H new ATOM 53 N MET A 6 -1.499 -2.003 5.705 1.00 0.00 N ATOM 54 CA MET A 6 -2.912 -2.502 5.787 1.00 0.00 C ATOM 55 C MET A 6 -3.916 -1.342 5.655 1.00 0.00 C ATOM 56 O MET A 6 -5.030 -1.422 6.137 1.00 0.00 O ATOM 57 CB MET A 6 -3.028 -3.179 7.159 1.00 0.00 C ATOM 58 CG MET A 6 -3.867 -4.455 7.035 1.00 0.00 C ATOM 59 SD MET A 6 -5.375 -4.287 8.024 1.00 0.00 S ATOM 60 CE MET A 6 -6.540 -4.142 6.646 1.00 0.00 C ATOM 0 H MET A 6 -0.959 -2.389 4.931 1.00 0.00 H new ATOM 0 HA MET A 6 -3.142 -3.194 4.977 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.036 -3.420 7.542 1.00 0.00 H new ATOM 0 HB3 MET A 6 -3.489 -2.497 7.874 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.123 -4.634 5.991 1.00 0.00 H new ATOM 0 HG3 MET A 6 -3.291 -5.316 7.375 1.00 0.00 H new ATOM 0 HE1 MET A 6 -7.397 -3.543 6.955 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.047 -3.661 5.802 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.879 -5.135 6.350 1.00 0.00 H new ATOM 70 N ALA A 7 -3.532 -0.272 5.001 1.00 0.00 N ATOM 71 CA ALA A 7 -4.468 0.885 4.832 1.00 0.00 C ATOM 72 C ALA A 7 -5.267 0.732 3.533 1.00 0.00 C ATOM 73 O ALA A 7 -4.726 0.388 2.506 1.00 0.00 O ATOM 74 CB ALA A 7 -3.573 2.120 4.770 1.00 0.00 C ATOM 0 H ALA A 7 -2.612 -0.150 4.577 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.191 0.951 5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.190 3.010 4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.000 2.201 5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.889 2.032 3.926 1.00 0.00 H new ATOM 80 N GLY A 8 -6.551 0.983 3.572 1.00 0.00 N ATOM 81 CA GLY A 8 -7.386 0.843 2.340 1.00 0.00 C ATOM 82 C GLY A 8 -6.833 1.729 1.217 1.00 0.00 C ATOM 83 O GLY A 8 -6.629 2.916 1.391 1.00 0.00 O ATOM 0 H GLY A 8 -7.058 1.280 4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.399 -0.198 2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.417 1.122 2.558 1.00 0.00 H new ATOM 87 N CYS A 9 -6.598 1.151 0.064 1.00 0.00 N ATOM 88 CA CYS A 9 -6.065 1.938 -1.090 1.00 0.00 C ATOM 89 C CYS A 9 -7.046 1.856 -2.267 1.00 0.00 C ATOM 90 O CYS A 9 -7.714 2.818 -2.593 1.00 0.00 O ATOM 91 CB CYS A 9 -4.724 1.276 -1.435 1.00 0.00 C ATOM 92 SG CYS A 9 -4.257 1.682 -3.136 1.00 0.00 S ATOM 0 H CYS A 9 -6.754 0.161 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.937 2.996 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.952 1.617 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.801 0.195 -1.318 1.00 0.00 H new ATOM 97 N ASP A 10 -7.138 0.706 -2.896 1.00 0.00 N ATOM 98 CA ASP A 10 -8.076 0.525 -4.051 1.00 0.00 C ATOM 99 C ASP A 10 -7.807 1.574 -5.143 1.00 0.00 C ATOM 100 O ASP A 10 -8.526 2.549 -5.274 1.00 0.00 O ATOM 101 CB ASP A 10 -9.479 0.696 -3.454 1.00 0.00 C ATOM 102 CG ASP A 10 -10.443 -0.294 -4.109 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.937 0.012 -5.183 1.00 0.00 O ATOM 104 OD2 ASP A 10 -10.673 -1.341 -3.527 1.00 0.00 O ATOM 0 H ASP A 10 -6.596 -0.124 -2.655 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.955 -0.447 -4.529 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.449 0.530 -2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.829 1.716 -3.610 1.00 0.00 H new ATOM 109 N GLY A 11 -6.775 1.379 -5.927 1.00 0.00 N ATOM 110 CA GLY A 11 -6.454 2.350 -7.005 1.00 0.00 C ATOM 111 C GLY A 11 -5.005 2.146 -7.441 1.00 0.00 C ATOM 112 O GLY A 11 -4.088 2.261 -6.649 1.00 0.00 O ATOM 0 H GLY A 11 -6.141 0.583 -5.862 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.126 2.208 -7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.600 3.370 -6.649 1.00 0.00 H new ATOM 116 N LYS A 12 -4.793 1.847 -8.696 1.00 0.00 N ATOM 117 CA LYS A 12 -3.399 1.636 -9.196 1.00 0.00 C ATOM 118 C LYS A 12 -2.585 2.934 -9.080 1.00 0.00 C ATOM 119 O LYS A 12 -1.368 2.911 -9.087 1.00 0.00 O ATOM 120 CB LYS A 12 -3.562 1.239 -10.664 1.00 0.00 C ATOM 121 CG LYS A 12 -3.853 -0.263 -10.767 1.00 0.00 C ATOM 122 CD LYS A 12 -5.364 -0.493 -10.909 1.00 0.00 C ATOM 123 CE LYS A 12 -5.845 0.026 -12.271 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.764 1.159 -11.959 1.00 0.00 N ATOM 0 H LYS A 12 -5.525 1.739 -9.398 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.868 0.877 -8.621 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.375 1.808 -11.116 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.656 1.482 -11.219 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.330 -0.686 -11.625 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.480 -0.776 -9.881 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.590 -1.555 -10.814 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.896 0.018 -10.107 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.007 0.357 -12.884 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.360 -0.755 -12.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.745 1.847 -12.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.732 0.798 -11.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.457 1.623 -11.081 1.00 0.00 H new ATOM 138 N SER A 13 -3.247 4.062 -8.962 1.00 0.00 N ATOM 139 CA SER A 13 -2.517 5.360 -8.835 1.00 0.00 C ATOM 140 C SER A 13 -2.692 5.941 -7.421 1.00 0.00 C ATOM 141 O SER A 13 -2.522 7.126 -7.206 1.00 0.00 O ATOM 142 CB SER A 13 -3.163 6.274 -9.878 1.00 0.00 C ATOM 143 OG SER A 13 -2.290 7.363 -10.155 1.00 0.00 O ATOM 0 H SER A 13 -4.264 4.137 -8.948 1.00 0.00 H new ATOM 0 HA SER A 13 -1.445 5.248 -8.994 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.367 5.715 -10.791 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.120 6.645 -9.511 1.00 0.00 H new ATOM 0 HG SER A 13 -1.999 7.771 -9.313 1.00 0.00 H new ATOM 149 N THR A 14 -3.027 5.113 -6.457 1.00 0.00 N ATOM 150 CA THR A 14 -3.209 5.616 -5.061 1.00 0.00 C ATOM 151 C THR A 14 -1.853 5.697 -4.350 1.00 0.00 C ATOM 152 O THR A 14 -1.048 4.787 -4.425 1.00 0.00 O ATOM 153 CB THR A 14 -4.117 4.587 -4.375 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.445 4.731 -4.858 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.097 4.806 -2.858 1.00 0.00 C ATOM 0 H THR A 14 -3.181 4.112 -6.579 1.00 0.00 H new ATOM 0 HA THR A 14 -3.643 6.616 -5.037 1.00 0.00 H new ATOM 0 HB THR A 14 -3.755 3.583 -4.597 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.025 4.073 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.743 4.073 -2.376 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.078 4.691 -2.487 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.455 5.810 -2.631 1.00 0.00 H new ATOM 163 N PHE A 15 -1.604 6.779 -3.657 1.00 0.00 N ATOM 164 CA PHE A 15 -0.308 6.930 -2.930 1.00 0.00 C ATOM 165 C PHE A 15 -0.519 6.716 -1.428 1.00 0.00 C ATOM 166 O PHE A 15 -1.509 7.142 -0.864 1.00 0.00 O ATOM 167 CB PHE A 15 0.139 8.366 -3.209 1.00 0.00 C ATOM 168 CG PHE A 15 1.565 8.367 -3.704 1.00 0.00 C ATOM 169 CD1 PHE A 15 1.837 8.119 -5.055 1.00 0.00 C ATOM 170 CD2 PHE A 15 2.615 8.620 -2.813 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.159 8.123 -5.514 1.00 0.00 C ATOM 172 CE2 PHE A 15 3.936 8.624 -3.272 1.00 0.00 C ATOM 173 CZ PHE A 15 4.209 8.376 -4.623 1.00 0.00 C ATOM 0 H PHE A 15 -2.245 7.567 -3.563 1.00 0.00 H new ATOM 0 HA PHE A 15 0.436 6.202 -3.255 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.515 8.823 -3.952 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.058 8.965 -2.302 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.027 7.925 -5.742 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.405 8.812 -1.771 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.369 7.931 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.746 8.818 -2.584 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.229 8.380 -4.977 1.00 0.00 H new ATOM 183 N CYS A 16 0.410 6.061 -0.777 1.00 0.00 N ATOM 184 CA CYS A 16 0.272 5.819 0.692 1.00 0.00 C ATOM 185 C CYS A 16 0.712 7.066 1.476 1.00 0.00 C ATOM 186 O CYS A 16 0.834 8.143 0.922 1.00 0.00 O ATOM 187 CB CYS A 16 1.192 4.630 0.987 1.00 0.00 C ATOM 188 SG CYS A 16 0.628 3.173 0.066 1.00 0.00 S ATOM 0 H CYS A 16 1.258 5.683 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.757 5.612 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.217 4.874 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.195 4.417 2.056 1.00 0.00 H new ATOM 193 N CYS A 17 0.939 6.933 2.762 1.00 0.00 N ATOM 194 CA CYS A 17 1.358 8.117 3.575 1.00 0.00 C ATOM 195 C CYS A 17 2.869 8.367 3.441 1.00 0.00 C ATOM 196 O CYS A 17 3.290 9.284 2.763 1.00 0.00 O ATOM 197 CB CYS A 17 0.980 7.768 5.021 1.00 0.00 C ATOM 198 SG CYS A 17 0.420 9.263 5.875 1.00 0.00 S ATOM 0 H CYS A 17 0.852 6.059 3.281 1.00 0.00 H new ATOM 0 HA CYS A 17 0.870 9.033 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.193 7.014 5.031 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.838 7.340 5.539 1.00 0.00 H new ATOM 0 HG CYS A 17 0.097 8.968 7.099 1.00 0.00 H new ATOM 203 N SER A 18 3.683 7.563 4.079 1.00 0.00 N ATOM 204 CA SER A 18 5.164 7.759 3.992 1.00 0.00 C ATOM 205 C SER A 18 5.891 6.424 4.189 1.00 0.00 C ATOM 206 O SER A 18 5.808 5.811 5.237 1.00 0.00 O ATOM 207 CB SER A 18 5.505 8.727 5.125 1.00 0.00 C ATOM 208 OG SER A 18 5.284 10.062 4.685 1.00 0.00 O ATOM 0 H SER A 18 3.385 6.778 4.658 1.00 0.00 H new ATOM 0 HA SER A 18 5.470 8.145 3.020 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.890 8.513 5.999 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.544 8.599 5.428 1.00 0.00 H new ATOM 0 HG SER A 18 4.637 10.061 3.949 1.00 0.00 H new ATOM 214 N GLY A 19 6.603 5.972 3.187 1.00 0.00 N ATOM 215 CA GLY A 19 7.338 4.675 3.307 1.00 0.00 C ATOM 216 C GLY A 19 6.360 3.508 3.123 1.00 0.00 C ATOM 217 O GLY A 19 6.534 2.448 3.697 1.00 0.00 O ATOM 0 H GLY A 19 6.707 6.446 2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.127 4.622 2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.820 4.608 4.282 1.00 0.00 H new ATOM 221 N TYR A 20 5.335 3.695 2.326 1.00 0.00 N ATOM 222 CA TYR A 20 4.340 2.603 2.100 1.00 0.00 C ATOM 223 C TYR A 20 3.957 2.537 0.614 1.00 0.00 C ATOM 224 O TYR A 20 4.103 3.500 -0.116 1.00 0.00 O ATOM 225 CB TYR A 20 3.124 2.992 2.950 1.00 0.00 C ATOM 226 CG TYR A 20 3.434 2.812 4.422 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.635 1.530 4.948 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.514 3.930 5.261 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.916 1.366 6.308 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.797 3.766 6.622 1.00 0.00 C ATOM 231 CZ TYR A 20 3.997 2.483 7.145 1.00 0.00 C ATOM 232 OH TYR A 20 4.274 2.321 8.488 1.00 0.00 O ATOM 0 H TYR A 20 5.146 4.561 1.821 1.00 0.00 H new ATOM 0 HA TYR A 20 4.732 1.623 2.373 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.850 4.028 2.753 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.267 2.378 2.674 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.573 0.666 4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.357 4.920 4.858 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.070 0.376 6.712 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.861 4.629 7.268 1.00 0.00 H new ATOM 0 HH TYR A 20 4.295 3.198 8.926 1.00 0.00 H new ATOM 242 N ASN A 21 3.462 1.409 0.165 1.00 0.00 N ATOM 243 CA ASN A 21 3.062 1.273 -1.270 1.00 0.00 C ATOM 244 C ASN A 21 1.752 0.484 -1.384 1.00 0.00 C ATOM 245 O ASN A 21 1.551 -0.501 -0.700 1.00 0.00 O ATOM 246 CB ASN A 21 4.209 0.507 -1.934 1.00 0.00 C ATOM 247 CG ASN A 21 3.968 0.425 -3.444 1.00 0.00 C ATOM 248 OD1 ASN A 21 3.520 -0.589 -3.944 1.00 0.00 O ATOM 249 ND2 ASN A 21 4.243 1.456 -4.197 1.00 0.00 N ATOM 0 H ASN A 21 3.318 0.574 0.733 1.00 0.00 H new ATOM 0 HA ASN A 21 2.892 2.240 -1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.157 1.007 -1.734 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.282 -0.496 -1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.082 1.410 -5.203 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.619 2.307 -3.779 1.00 0.00 H new ATOM 256 N CYS A 22 0.859 0.912 -2.242 1.00 0.00 N ATOM 257 CA CYS A 22 -0.441 0.190 -2.399 1.00 0.00 C ATOM 258 C CYS A 22 -0.228 -1.176 -3.065 1.00 0.00 C ATOM 259 O CYS A 22 0.366 -1.278 -4.123 1.00 0.00 O ATOM 260 CB CYS A 22 -1.299 1.093 -3.288 1.00 0.00 C ATOM 261 SG CYS A 22 -2.884 0.286 -3.621 1.00 0.00 S ATOM 0 H CYS A 22 0.974 1.730 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.914 -0.003 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.464 2.053 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.780 1.298 -4.224 1.00 0.00 H new ATOM 266 N SER A 23 -0.719 -2.224 -2.448 1.00 0.00 N ATOM 267 CA SER A 23 -0.567 -3.592 -3.028 1.00 0.00 C ATOM 268 C SER A 23 -1.730 -3.883 -3.987 1.00 0.00 C ATOM 269 O SER A 23 -2.876 -3.663 -3.648 1.00 0.00 O ATOM 270 CB SER A 23 -0.611 -4.543 -1.829 1.00 0.00 C ATOM 271 OG SER A 23 0.303 -5.611 -2.044 1.00 0.00 O ATOM 0 H SER A 23 -1.222 -2.188 -1.561 1.00 0.00 H new ATOM 0 HA SER A 23 0.356 -3.701 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.354 -4.007 -0.915 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.620 -4.933 -1.696 1.00 0.00 H new ATOM 0 HG SER A 23 0.398 -6.131 -1.219 1.00 0.00 H new ATOM 277 N PRO A 24 -1.395 -4.368 -5.160 1.00 0.00 N ATOM 278 CA PRO A 24 -2.433 -4.690 -6.177 1.00 0.00 C ATOM 279 C PRO A 24 -3.202 -5.969 -5.805 1.00 0.00 C ATOM 280 O PRO A 24 -4.338 -6.151 -6.198 1.00 0.00 O ATOM 281 CB PRO A 24 -1.625 -4.898 -7.456 1.00 0.00 C ATOM 282 CG PRO A 24 -0.257 -5.292 -6.996 1.00 0.00 C ATOM 283 CD PRO A 24 -0.039 -4.658 -5.647 1.00 0.00 C ATOM 0 HA PRO A 24 -3.188 -3.909 -6.268 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.069 -5.673 -8.081 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.592 -3.987 -8.054 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -0.171 -6.377 -6.929 1.00 0.00 H new ATOM 0 HG3 PRO A 24 0.499 -4.956 -7.706 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.491 -5.330 -4.972 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.558 -3.750 -5.726 1.00 0.00 H new ATOM 291 N THR A 25 -2.589 -6.855 -5.056 1.00 0.00 N ATOM 292 CA THR A 25 -3.280 -8.126 -4.666 1.00 0.00 C ATOM 293 C THR A 25 -4.180 -7.903 -3.445 1.00 0.00 C ATOM 294 O THR A 25 -5.258 -8.459 -3.353 1.00 0.00 O ATOM 295 CB THR A 25 -2.152 -9.110 -4.333 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.293 -9.250 -5.459 1.00 0.00 O ATOM 297 CG2 THR A 25 -2.744 -10.475 -3.968 1.00 0.00 C ATOM 0 H THR A 25 -1.639 -6.753 -4.698 1.00 0.00 H new ATOM 0 HA THR A 25 -3.925 -8.498 -5.462 1.00 0.00 H new ATOM 0 HB THR A 25 -1.582 -8.728 -3.486 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.572 -9.878 -5.244 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.938 -11.170 -3.732 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.396 -10.369 -3.101 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.319 -10.859 -4.810 1.00 0.00 H new ATOM 305 N TRP A 26 -3.745 -7.102 -2.508 1.00 0.00 N ATOM 306 CA TRP A 26 -4.573 -6.849 -1.285 1.00 0.00 C ATOM 307 C TRP A 26 -5.358 -5.532 -1.413 1.00 0.00 C ATOM 308 O TRP A 26 -6.217 -5.241 -0.601 1.00 0.00 O ATOM 309 CB TRP A 26 -3.574 -6.758 -0.133 1.00 0.00 C ATOM 310 CG TRP A 26 -2.780 -8.024 -0.035 1.00 0.00 C ATOM 311 CD1 TRP A 26 -1.604 -8.255 -0.664 1.00 0.00 C ATOM 312 CD2 TRP A 26 -3.079 -9.230 0.727 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.165 -9.526 -0.339 1.00 0.00 N ATOM 314 CE2 TRP A 26 -2.039 -10.166 0.516 1.00 0.00 C ATOM 315 CE3 TRP A 26 -4.142 -9.598 1.571 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -2.052 -11.422 1.122 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -4.158 -10.862 2.183 1.00 0.00 C ATOM 318 CH2 TRP A 26 -3.115 -11.772 1.958 1.00 0.00 C ATOM 0 H TRP A 26 -2.852 -6.610 -2.534 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.309 -7.638 -1.132 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.905 -5.912 -0.288 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.103 -6.579 0.803 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.092 -7.560 -1.314 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.301 -9.940 -0.689 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -4.951 -8.905 1.750 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.246 -12.119 0.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.978 -11.135 2.831 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.134 -12.743 2.431 1.00 0.00 H new ATOM 329 N LYS A 27 -5.070 -4.741 -2.424 1.00 0.00 N ATOM 330 CA LYS A 27 -5.790 -3.441 -2.631 1.00 0.00 C ATOM 331 C LYS A 27 -5.625 -2.498 -1.423 1.00 0.00 C ATOM 332 O LYS A 27 -6.517 -1.734 -1.104 1.00 0.00 O ATOM 333 CB LYS A 27 -7.266 -3.813 -2.837 1.00 0.00 C ATOM 334 CG LYS A 27 -7.429 -4.583 -4.153 1.00 0.00 C ATOM 335 CD LYS A 27 -7.543 -3.598 -5.320 1.00 0.00 C ATOM 336 CE LYS A 27 -9.003 -3.156 -5.483 1.00 0.00 C ATOM 337 NZ LYS A 27 -9.615 -4.152 -6.409 1.00 0.00 N ATOM 0 H LYS A 27 -4.356 -4.945 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.384 -2.901 -3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.617 -4.421 -2.003 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.879 -2.912 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.576 -5.245 -4.306 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.317 -5.213 -4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.908 -2.730 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.190 -4.066 -6.239 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.519 -3.142 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.065 -2.148 -5.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.615 -3.912 -6.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.109 -4.138 -7.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.549 -5.102 -5.990 1.00 0.00 H new ATOM 351 N TRP A 28 -4.487 -2.523 -0.763 1.00 0.00 N ATOM 352 CA TRP A 28 -4.277 -1.601 0.402 1.00 0.00 C ATOM 353 C TRP A 28 -2.820 -1.106 0.448 1.00 0.00 C ATOM 354 O TRP A 28 -1.991 -1.527 -0.330 1.00 0.00 O ATOM 355 CB TRP A 28 -4.661 -2.400 1.666 1.00 0.00 C ATOM 356 CG TRP A 28 -3.819 -3.633 1.878 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.585 -3.871 1.371 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.151 -4.799 2.684 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.148 -5.105 1.817 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.078 -5.716 2.629 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.275 -5.143 3.449 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.117 -6.932 3.312 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.322 -6.365 4.139 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.244 -7.258 4.070 1.00 0.00 C ATOM 0 H TRP A 28 -3.701 -3.137 -0.979 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.893 -0.705 0.322 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.568 -1.752 2.538 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.709 -2.693 1.597 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.033 -3.205 0.724 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.246 -5.514 1.574 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.111 -4.462 3.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.283 -7.615 3.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.193 -6.618 4.726 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.285 -8.197 4.602 1.00 0.00 H new ATOM 375 N CYS A 29 -2.506 -0.205 1.346 1.00 0.00 N ATOM 376 CA CYS A 29 -1.105 0.317 1.432 1.00 0.00 C ATOM 377 C CYS A 29 -0.283 -0.554 2.387 1.00 0.00 C ATOM 378 O CYS A 29 -0.726 -0.885 3.467 1.00 0.00 O ATOM 379 CB CYS A 29 -1.234 1.741 1.983 1.00 0.00 C ATOM 380 SG CYS A 29 -1.302 2.928 0.616 1.00 0.00 S ATOM 0 H CYS A 29 -3.158 0.192 2.023 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.601 0.304 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.133 1.824 2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.387 1.968 2.631 1.00 0.00 H new ATOM 385 N VAL A 30 0.910 -0.928 1.993 1.00 0.00 N ATOM 386 CA VAL A 30 1.770 -1.784 2.874 1.00 0.00 C ATOM 387 C VAL A 30 3.187 -1.212 2.959 1.00 0.00 C ATOM 388 O VAL A 30 3.528 -0.271 2.272 1.00 0.00 O ATOM 389 CB VAL A 30 1.798 -3.170 2.213 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.415 -3.811 2.313 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.194 -3.045 0.736 1.00 0.00 C ATOM 0 H VAL A 30 1.328 -0.677 1.097 1.00 0.00 H new ATOM 0 HA VAL A 30 1.379 -1.829 3.890 1.00 0.00 H new ATOM 0 HB VAL A 30 2.531 -3.792 2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.435 -4.795 1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.137 -3.915 3.362 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.315 -3.181 1.805 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.210 -4.034 0.279 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.470 -2.417 0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.184 -2.595 0.662 1.00 0.00 H new ATOM 401 N TYR A 31 4.017 -1.782 3.799 1.00 0.00 N ATOM 402 CA TYR A 31 5.418 -1.280 3.933 1.00 0.00 C ATOM 403 C TYR A 31 6.165 -1.430 2.601 1.00 0.00 C ATOM 404 O TYR A 31 6.201 -2.498 2.017 1.00 0.00 O ATOM 405 CB TYR A 31 6.056 -2.158 5.013 1.00 0.00 C ATOM 406 CG TYR A 31 7.224 -1.428 5.628 1.00 0.00 C ATOM 407 CD1 TYR A 31 8.496 -1.533 5.054 1.00 0.00 C ATOM 408 CD2 TYR A 31 7.035 -0.641 6.771 1.00 0.00 C ATOM 409 CE1 TYR A 31 9.579 -0.853 5.622 1.00 0.00 C ATOM 410 CE2 TYR A 31 8.117 0.039 7.339 1.00 0.00 C ATOM 411 CZ TYR A 31 9.389 -0.066 6.764 1.00 0.00 C ATOM 412 OH TYR A 31 10.456 0.606 7.323 1.00 0.00 O ATOM 0 H TYR A 31 3.783 -2.574 4.398 1.00 0.00 H new ATOM 0 HA TYR A 31 5.454 -0.223 4.198 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.321 -2.402 5.780 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.390 -3.101 4.580 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.642 -2.139 4.172 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.053 -0.559 7.214 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.561 -0.935 5.180 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.971 0.645 8.221 1.00 0.00 H new ATOM 0 HH TYR A 31 10.152 1.106 8.109 1.00 0.00 H new ATOM 422 N ALA A 32 6.757 -0.365 2.119 1.00 0.00 N ATOM 423 CA ALA A 32 7.502 -0.435 0.823 1.00 0.00 C ATOM 424 C ALA A 32 8.771 -1.283 0.979 1.00 0.00 C ATOM 425 O ALA A 32 9.424 -1.257 2.006 1.00 0.00 O ATOM 426 CB ALA A 32 7.867 1.013 0.485 1.00 0.00 C ATOM 0 H ALA A 32 6.757 0.551 2.568 1.00 0.00 H new ATOM 0 HA ALA A 32 6.905 -0.898 0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.417 1.040 -0.456 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.957 1.605 0.390 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.488 1.427 1.280 1.00 0.00 H new