USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot -25:sc= 0.447 USER MOD Single : A 5 SER OG : rot -80:sc= 0.39 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 16:sc= -0.178 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.337 K(o=-0.34,f=-4!) USER MOD Single : A 38 GLN : amide:sc= -0.856 K(o=-0.86,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.000 4.035 0.025 1.00 0.00 N ATOM 16 CA THR A 2 -8.639 4.945 1.106 1.00 0.00 C ATOM 17 C THR A 2 -7.937 4.195 2.234 1.00 0.00 C ATOM 18 O THR A 2 -8.243 4.392 3.411 1.00 0.00 O ATOM 19 CB THR A 2 -9.886 5.652 1.642 1.00 0.00 C ATOM 20 OG1 THR A 2 -10.999 4.775 1.640 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.267 6.879 0.843 1.00 0.00 C ATOM 0 HA THR A 2 -7.951 5.691 0.708 1.00 0.00 H new ATOM 0 HB THR A 2 -9.630 5.963 2.655 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.863 4.076 0.967 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.159 7.333 1.276 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.447 7.597 0.866 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.470 6.593 -0.189 1.00 0.00 H new ATOM 29 N CYS A 3 -6.995 3.334 1.866 1.00 0.00 N ATOM 30 CA CYS A 3 -6.249 2.551 2.844 1.00 0.00 C ATOM 31 C CYS A 3 -5.138 3.381 3.484 1.00 0.00 C ATOM 32 O CYS A 3 -4.660 3.056 4.569 1.00 0.00 O ATOM 33 CB CYS A 3 -5.663 1.300 2.185 1.00 0.00 C ATOM 34 SG CYS A 3 -4.297 1.630 1.023 1.00 0.00 S ATOM 0 H CYS A 3 -6.730 3.160 0.897 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.939 2.248 3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.306 0.627 2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.458 0.778 1.653 1.00 0.00 H new ATOM 39 N ALA A 4 -4.731 4.452 2.810 1.00 0.00 N ATOM 40 CA ALA A 4 -3.676 5.322 3.321 1.00 0.00 C ATOM 41 C ALA A 4 -3.990 5.807 4.735 1.00 0.00 C ATOM 42 O ALA A 4 -3.085 6.126 5.506 1.00 0.00 O ATOM 43 CB ALA A 4 -3.474 6.507 2.390 1.00 0.00 C ATOM 0 H ALA A 4 -5.115 4.739 1.910 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.754 4.742 3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.685 7.148 2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.191 6.148 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.401 7.076 2.319 1.00 0.00 H new ATOM 49 N SER A 5 -5.276 5.865 5.066 1.00 0.00 N ATOM 50 CA SER A 5 -5.707 6.315 6.385 1.00 0.00 C ATOM 51 C SER A 5 -5.444 5.254 7.453 1.00 0.00 C ATOM 52 O SER A 5 -5.496 5.542 8.649 1.00 0.00 O ATOM 53 CB SER A 5 -7.195 6.669 6.361 1.00 0.00 C ATOM 54 OG SER A 5 -7.994 5.508 6.213 1.00 0.00 O ATOM 0 H SER A 5 -6.038 5.606 4.439 1.00 0.00 H new ATOM 0 HA SER A 5 -5.126 7.202 6.639 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.464 7.184 7.283 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.395 7.358 5.541 1.00 0.00 H new ATOM 0 HG SER A 5 -8.006 5.237 5.271 1.00 0.00 H new ATOM 60 N ARG A 6 -5.167 4.027 7.020 1.00 0.00 N ATOM 61 CA ARG A 6 -4.904 2.931 7.948 1.00 0.00 C ATOM 62 C ARG A 6 -3.404 2.733 8.174 1.00 0.00 C ATOM 63 O ARG A 6 -2.989 1.752 8.790 1.00 0.00 O ATOM 64 CB ARG A 6 -5.527 1.636 7.425 1.00 0.00 C ATOM 65 CG ARG A 6 -7.025 1.541 7.668 1.00 0.00 C ATOM 66 CD ARG A 6 -7.794 1.361 6.368 1.00 0.00 C ATOM 67 NE ARG A 6 -7.540 0.058 5.758 1.00 0.00 N ATOM 68 CZ ARG A 6 -8.320 -0.489 4.828 1.00 0.00 C ATOM 69 NH1 ARG A 6 -9.403 0.149 4.401 1.00 0.00 N ATOM 70 NH2 ARG A 6 -8.016 -1.676 4.322 1.00 0.00 N ATOM 0 H ARG A 6 -5.119 3.767 6.035 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.357 3.191 8.905 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.335 1.556 6.355 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.035 0.788 7.901 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.234 0.703 8.334 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.370 2.443 8.173 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.861 1.469 6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.514 2.149 5.669 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.717 -0.463 6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.641 1.063 4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.997 -0.275 3.688 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.184 -2.170 4.645 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.614 -2.095 3.610 1.00 0.00 H new ATOM 84 N CYS A 7 -2.596 3.669 7.682 1.00 0.00 N ATOM 85 CA CYS A 7 -1.146 3.590 7.842 1.00 0.00 C ATOM 86 C CYS A 7 -0.773 3.559 9.327 1.00 0.00 C ATOM 87 O CYS A 7 -1.428 4.205 10.145 1.00 0.00 O ATOM 88 CB CYS A 7 -0.480 4.790 7.158 1.00 0.00 C ATOM 89 SG CYS A 7 0.948 4.365 6.108 1.00 0.00 S ATOM 0 H CYS A 7 -2.920 4.490 7.170 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.792 2.671 7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.223 5.303 6.548 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.155 5.494 7.924 1.00 0.00 H new ATOM 94 N PRO A 8 0.278 2.803 9.705 1.00 0.00 N ATOM 95 CA PRO A 8 1.095 2.015 8.790 1.00 0.00 C ATOM 96 C PRO A 8 0.656 0.555 8.706 1.00 0.00 C ATOM 97 O PRO A 8 1.464 -0.325 8.410 1.00 0.00 O ATOM 98 CB PRO A 8 2.469 2.116 9.442 1.00 0.00 C ATOM 99 CG PRO A 8 2.189 2.166 10.913 1.00 0.00 C ATOM 100 CD PRO A 8 0.769 2.667 11.084 1.00 0.00 C ATOM 0 HA PRO A 8 1.040 2.374 7.762 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.093 1.259 9.186 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.001 3.008 9.109 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.305 1.179 11.360 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.894 2.828 11.416 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.163 1.965 11.657 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.742 3.619 11.614 1.00 0.00 H new ATOM 108 N ARG A 9 -0.622 0.300 8.968 1.00 0.00 N ATOM 109 CA ARG A 9 -1.148 -1.061 8.920 1.00 0.00 C ATOM 110 C ARG A 9 -2.432 -1.133 8.092 1.00 0.00 C ATOM 111 O ARG A 9 -3.456 -1.629 8.563 1.00 0.00 O ATOM 112 CB ARG A 9 -1.411 -1.575 10.337 1.00 0.00 C ATOM 113 CG ARG A 9 -0.200 -2.231 10.981 1.00 0.00 C ATOM 114 CD ARG A 9 -0.575 -3.520 11.695 1.00 0.00 C ATOM 115 NE ARG A 9 -1.724 -3.342 12.580 1.00 0.00 N ATOM 116 CZ ARG A 9 -1.649 -2.789 13.788 1.00 0.00 C ATOM 117 NH1 ARG A 9 -0.486 -2.356 14.257 1.00 0.00 N ATOM 118 NH2 ARG A 9 -2.742 -2.668 14.530 1.00 0.00 N ATOM 0 H ARG A 9 -1.309 1.012 9.214 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.400 -1.692 8.440 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.738 -0.744 10.961 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.230 -2.293 10.308 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.549 -2.442 10.218 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.254 -1.540 11.691 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.801 -4.290 10.958 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.277 -3.874 12.275 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.636 -3.660 12.253 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.358 -2.446 13.691 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.435 -1.933 15.184 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.639 -2.999 14.174 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.685 -2.244 15.456 1.00 0.00 H new ATOM 132 N PRO A 10 -2.397 -0.636 6.842 1.00 0.00 N ATOM 133 CA PRO A 10 -3.560 -0.648 5.958 1.00 0.00 C ATOM 134 C PRO A 10 -3.712 -1.965 5.202 1.00 0.00 C ATOM 135 O PRO A 10 -4.814 -2.501 5.085 1.00 0.00 O ATOM 136 CB PRO A 10 -3.249 0.489 4.993 1.00 0.00 C ATOM 137 CG PRO A 10 -1.763 0.477 4.869 1.00 0.00 C ATOM 138 CD PRO A 10 -1.225 -0.019 6.190 1.00 0.00 C ATOM 0 HA PRO A 10 -4.497 -0.535 6.503 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.729 0.332 4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.608 1.444 5.376 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.447 -0.173 4.053 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.384 1.475 4.646 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.421 -0.741 6.048 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -0.819 0.797 6.788 1.00 0.00 H new ATOM 146 N CYS A 11 -2.600 -2.480 4.686 1.00 0.00 N ATOM 147 CA CYS A 11 -2.613 -3.732 3.938 1.00 0.00 C ATOM 148 C CYS A 11 -2.153 -4.896 4.808 1.00 0.00 C ATOM 149 O CYS A 11 -1.671 -4.699 5.924 1.00 0.00 O ATOM 150 CB CYS A 11 -1.716 -3.619 2.703 1.00 0.00 C ATOM 151 SG CYS A 11 -2.275 -4.615 1.284 1.00 0.00 S ATOM 0 H CYS A 11 -1.679 -2.050 4.772 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.638 -3.925 3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.663 -2.573 2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.705 -3.925 2.972 1.00 0.00 H new ATOM 156 N ASN A 12 -2.306 -6.110 4.290 1.00 0.00 N ATOM 157 CA ASN A 12 -1.907 -7.309 5.017 1.00 0.00 C ATOM 158 C ASN A 12 -0.410 -7.559 4.872 1.00 0.00 C ATOM 159 O ASN A 12 0.312 -6.747 4.293 1.00 0.00 O ATOM 160 CB ASN A 12 -2.692 -8.521 4.509 1.00 0.00 C ATOM 161 CG ASN A 12 -3.917 -8.811 5.353 1.00 0.00 C ATOM 162 OD1 ASN A 12 -5.016 -8.341 5.055 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.735 -9.589 6.413 1.00 0.00 N ATOM 0 H ASN A 12 -2.704 -6.289 3.368 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.130 -7.157 6.073 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.998 -8.346 3.478 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.042 -9.396 4.505 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.523 -9.819 7.018 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.807 -9.957 6.622 1.00 0.00 H new ATOM 170 N ALA A 13 0.051 -8.688 5.402 1.00 0.00 N ATOM 171 CA ALA A 13 1.463 -9.044 5.331 1.00 0.00 C ATOM 172 C ALA A 13 1.813 -9.632 3.968 1.00 0.00 C ATOM 173 O ALA A 13 1.146 -10.547 3.486 1.00 0.00 O ATOM 174 CB ALA A 13 1.814 -10.026 6.438 1.00 0.00 C ATOM 0 H ALA A 13 -0.533 -9.371 5.885 1.00 0.00 H new ATOM 0 HA ALA A 13 2.050 -8.135 5.466 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.871 -10.284 6.374 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.610 -9.570 7.407 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.213 -10.929 6.328 1.00 0.00 H new ATOM 180 N GLY A 14 2.863 -9.099 3.352 1.00 0.00 N ATOM 181 CA GLY A 14 3.282 -9.584 2.050 1.00 0.00 C ATOM 182 C GLY A 14 2.863 -8.661 0.921 1.00 0.00 C ATOM 183 O GLY A 14 3.456 -8.681 -0.157 1.00 0.00 O ATOM 0 H GLY A 14 3.431 -8.341 3.731 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.366 -9.696 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.858 -10.574 1.881 1.00 0.00 H new ATOM 187 N LEU A 15 1.838 -7.851 1.168 1.00 0.00 N ATOM 188 CA LEU A 15 1.342 -6.919 0.161 1.00 0.00 C ATOM 189 C LEU A 15 1.563 -5.474 0.598 1.00 0.00 C ATOM 190 O LEU A 15 1.864 -5.205 1.761 1.00 0.00 O ATOM 191 CB LEU A 15 -0.146 -7.161 -0.099 1.00 0.00 C ATOM 192 CG LEU A 15 -0.483 -8.525 -0.709 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.075 -9.450 0.344 1.00 0.00 C ATOM 194 CD2 LEU A 15 -1.443 -8.365 -1.879 1.00 0.00 C ATOM 0 H LEU A 15 1.335 -7.821 2.055 1.00 0.00 H new ATOM 0 HA LEU A 15 1.899 -7.090 -0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.685 -7.058 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.515 -6.381 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 15 0.439 -8.972 -1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.308 -10.414 -0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.355 -9.592 1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.987 -9.008 0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.671 -9.345 -2.299 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.364 -7.896 -1.533 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.983 -7.740 -2.644 1.00 0.00 H new ATOM 206 N CYS A 16 1.410 -4.548 -0.343 1.00 0.00 N ATOM 207 CA CYS A 16 1.590 -3.129 -0.059 1.00 0.00 C ATOM 208 C CYS A 16 0.440 -2.312 -0.637 1.00 0.00 C ATOM 209 O CYS A 16 -0.208 -2.729 -1.597 1.00 0.00 O ATOM 210 CB CYS A 16 2.920 -2.636 -0.633 1.00 0.00 C ATOM 211 SG CYS A 16 4.318 -3.774 -0.368 1.00 0.00 S ATOM 0 H CYS A 16 1.161 -4.755 -1.310 1.00 0.00 H new ATOM 0 HA CYS A 16 1.600 -2.998 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.801 -2.469 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.161 -1.672 -0.185 1.00 0.00 H new ATOM 216 N CYS A 17 0.192 -1.145 -0.050 1.00 0.00 N ATOM 217 CA CYS A 17 -0.881 -0.272 -0.512 1.00 0.00 C ATOM 218 C CYS A 17 -0.359 0.738 -1.530 1.00 0.00 C ATOM 219 O CYS A 17 0.295 1.716 -1.169 1.00 0.00 O ATOM 220 CB CYS A 17 -1.521 0.456 0.673 1.00 0.00 C ATOM 221 SG CYS A 17 -3.218 -0.089 1.049 1.00 0.00 S ATOM 0 H CYS A 17 0.719 -0.783 0.745 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.637 -0.889 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.899 0.308 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.532 1.526 0.466 1.00 0.00 H new ATOM 226 N SER A 18 -0.653 0.492 -2.803 1.00 0.00 N ATOM 227 CA SER A 18 -0.212 1.378 -3.875 1.00 0.00 C ATOM 228 C SER A 18 -0.758 2.788 -3.678 1.00 0.00 C ATOM 229 O SER A 18 -1.906 2.969 -3.270 1.00 0.00 O ATOM 230 CB SER A 18 -0.656 0.830 -5.232 1.00 0.00 C ATOM 231 OG SER A 18 0.350 1.020 -6.212 1.00 0.00 O ATOM 0 H SER A 18 -1.195 -0.313 -3.117 1.00 0.00 H new ATOM 0 HA SER A 18 0.877 1.425 -3.848 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.885 -0.232 -5.142 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.573 1.328 -5.546 1.00 0.00 H new ATOM 0 HG SER A 18 1.199 1.233 -5.772 1.00 0.00 H new ATOM 237 N ILE A 19 0.079 3.782 -3.972 1.00 0.00 N ATOM 238 CA ILE A 19 -0.298 5.186 -3.832 1.00 0.00 C ATOM 239 C ILE A 19 -1.678 5.463 -4.418 1.00 0.00 C ATOM 240 O ILE A 19 -2.460 6.229 -3.856 1.00 0.00 O ATOM 241 CB ILE A 19 0.729 6.110 -4.513 1.00 0.00 C ATOM 242 CG1 ILE A 19 0.959 5.675 -5.962 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.038 6.109 -3.738 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.207 6.514 -6.971 1.00 0.00 C ATOM 0 H ILE A 19 1.030 3.638 -4.311 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.321 5.394 -2.762 1.00 0.00 H new ATOM 0 HB ILE A 19 0.334 7.126 -4.518 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.025 5.725 -6.183 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.659 4.633 -6.072 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.754 6.767 -4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.860 6.463 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.440 5.096 -3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.417 6.149 -7.976 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.863 6.445 -6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.524 7.553 -6.889 1.00 0.00 H new ATOM 256 N TYR A 20 -1.970 4.835 -5.550 1.00 0.00 N ATOM 257 CA TYR A 20 -3.257 5.012 -6.214 1.00 0.00 C ATOM 258 C TYR A 20 -4.409 4.661 -5.276 1.00 0.00 C ATOM 259 O TYR A 20 -5.539 5.110 -5.469 1.00 0.00 O ATOM 260 CB TYR A 20 -3.326 4.148 -7.476 1.00 0.00 C ATOM 261 CG TYR A 20 -3.271 4.945 -8.760 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.054 5.329 -9.309 1.00 0.00 C ATOM 263 CD2 TYR A 20 -4.436 5.313 -9.422 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.000 6.058 -10.482 1.00 0.00 C ATOM 265 CE2 TYR A 20 -4.389 6.041 -10.595 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.169 6.411 -11.121 1.00 0.00 C ATOM 267 OH TYR A 20 -3.119 7.137 -12.290 1.00 0.00 O ATOM 0 H TYR A 20 -1.333 4.198 -6.028 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.351 6.061 -6.495 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.500 3.436 -7.464 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.248 3.567 -7.458 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.136 5.054 -8.811 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.393 5.025 -9.013 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.046 6.350 -10.896 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -5.303 6.319 -11.098 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.030 7.302 -12.612 1.00 0.00 H new ATOM 277 N GLY A 21 -4.115 3.854 -4.261 1.00 0.00 N ATOM 278 CA GLY A 21 -5.135 3.455 -3.311 1.00 0.00 C ATOM 279 C GLY A 21 -5.606 2.034 -3.543 1.00 0.00 C ATOM 280 O GLY A 21 -6.807 1.764 -3.548 1.00 0.00 O ATOM 0 H GLY A 21 -3.188 3.470 -4.080 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.742 3.545 -2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.984 4.134 -3.385 1.00 0.00 H new ATOM 284 N TYR A 22 -4.657 1.125 -3.740 1.00 0.00 N ATOM 285 CA TYR A 22 -4.985 -0.276 -3.979 1.00 0.00 C ATOM 286 C TYR A 22 -3.854 -1.192 -3.522 1.00 0.00 C ATOM 287 O TYR A 22 -2.686 -0.953 -3.826 1.00 0.00 O ATOM 288 CB TYR A 22 -5.273 -0.506 -5.464 1.00 0.00 C ATOM 289 CG TYR A 22 -6.433 0.309 -5.990 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.743 -0.120 -5.817 1.00 0.00 C ATOM 291 CD2 TYR A 22 -6.217 1.507 -6.660 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.805 0.622 -6.296 1.00 0.00 C ATOM 293 CE2 TYR A 22 -7.275 2.255 -7.141 1.00 0.00 C ATOM 294 CZ TYR A 22 -8.566 1.808 -6.957 1.00 0.00 C ATOM 295 OH TYR A 22 -9.622 2.550 -7.435 1.00 0.00 O ATOM 0 H TYR A 22 -3.658 1.332 -3.739 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.876 -0.516 -3.398 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.380 -0.265 -6.040 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.480 -1.564 -5.626 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.934 -1.049 -5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.207 1.859 -6.807 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.818 0.275 -6.153 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.091 3.185 -7.658 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.282 3.357 -7.874 1.00 0.00 H new ATOM 305 N CYS A 23 -4.212 -2.243 -2.792 1.00 0.00 N ATOM 306 CA CYS A 23 -3.230 -3.199 -2.294 1.00 0.00 C ATOM 307 C CYS A 23 -2.654 -4.030 -3.436 1.00 0.00 C ATOM 308 O CYS A 23 -3.230 -4.095 -4.522 1.00 0.00 O ATOM 309 CB CYS A 23 -3.866 -4.118 -1.250 1.00 0.00 C ATOM 310 SG CYS A 23 -3.752 -3.494 0.458 1.00 0.00 S ATOM 0 H CYS A 23 -5.175 -2.454 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.418 -2.640 -1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.916 -4.265 -1.502 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.386 -5.095 -1.301 1.00 0.00 H new ATOM 315 N GLY A 24 -1.514 -4.663 -3.184 1.00 0.00 N ATOM 316 CA GLY A 24 -0.879 -5.481 -4.200 1.00 0.00 C ATOM 317 C GLY A 24 0.531 -5.887 -3.821 1.00 0.00 C ATOM 318 O GLY A 24 0.896 -5.866 -2.645 1.00 0.00 O ATOM 0 H GLY A 24 -1.018 -4.624 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.478 -6.376 -4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.855 -4.932 -5.141 1.00 0.00 H new ATOM 322 N SER A 25 1.326 -6.257 -4.819 1.00 0.00 N ATOM 323 CA SER A 25 2.705 -6.670 -4.585 1.00 0.00 C ATOM 324 C SER A 25 3.607 -6.224 -5.731 1.00 0.00 C ATOM 325 O SER A 25 3.158 -5.557 -6.664 1.00 0.00 O ATOM 326 CB SER A 25 2.784 -8.188 -4.418 1.00 0.00 C ATOM 327 OG SER A 25 1.987 -8.850 -5.384 1.00 0.00 O ATOM 0 H SER A 25 1.039 -6.279 -5.798 1.00 0.00 H new ATOM 0 HA SER A 25 3.051 -6.193 -3.668 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.820 -8.514 -4.512 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.452 -8.465 -3.417 1.00 0.00 H new ATOM 0 HG SER A 25 2.056 -9.819 -5.257 1.00 0.00 H new ATOM 333 N GLY A 26 4.882 -6.593 -5.653 1.00 0.00 N ATOM 334 CA GLY A 26 5.825 -6.218 -6.690 1.00 0.00 C ATOM 335 C GLY A 26 5.957 -4.715 -6.831 1.00 0.00 C ATOM 336 O GLY A 26 5.454 -3.962 -5.998 1.00 0.00 O ATOM 0 H GLY A 26 5.278 -7.144 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.801 -6.646 -6.463 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.504 -6.643 -7.641 1.00 0.00 H new ATOM 340 N ALA A 27 6.634 -4.277 -7.886 1.00 0.00 N ATOM 341 CA ALA A 27 6.828 -2.852 -8.130 1.00 0.00 C ATOM 342 C ALA A 27 5.540 -2.190 -8.615 1.00 0.00 C ATOM 343 O ALA A 27 5.420 -0.965 -8.598 1.00 0.00 O ATOM 344 CB ALA A 27 7.944 -2.639 -9.140 1.00 0.00 C ATOM 0 H ALA A 27 7.057 -4.887 -8.585 1.00 0.00 H new ATOM 0 HA ALA A 27 7.109 -2.385 -7.186 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.079 -1.571 -9.313 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.870 -3.064 -8.754 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.684 -3.129 -10.078 1.00 0.00 H new ATOM 350 N ALA A 28 4.580 -3.003 -9.049 1.00 0.00 N ATOM 351 CA ALA A 28 3.308 -2.488 -9.540 1.00 0.00 C ATOM 352 C ALA A 28 2.490 -1.861 -8.416 1.00 0.00 C ATOM 353 O ALA A 28 1.790 -0.870 -8.625 1.00 0.00 O ATOM 354 CB ALA A 28 2.516 -3.598 -10.214 1.00 0.00 C ATOM 0 H ALA A 28 4.660 -4.020 -9.070 1.00 0.00 H new ATOM 0 HA ALA A 28 3.522 -1.709 -10.272 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.568 -3.200 -10.576 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.087 -3.995 -11.053 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.324 -4.396 -9.496 1.00 0.00 H new ATOM 360 N TYR A 29 2.581 -2.443 -7.225 1.00 0.00 N ATOM 361 CA TYR A 29 1.845 -1.936 -6.072 1.00 0.00 C ATOM 362 C TYR A 29 2.740 -1.837 -4.837 1.00 0.00 C ATOM 363 O TYR A 29 2.249 -1.731 -3.714 1.00 0.00 O ATOM 364 CB TYR A 29 0.646 -2.838 -5.772 1.00 0.00 C ATOM 365 CG TYR A 29 -0.287 -3.014 -6.948 1.00 0.00 C ATOM 366 CD1 TYR A 29 -1.001 -1.938 -7.460 1.00 0.00 C ATOM 367 CD2 TYR A 29 -0.455 -4.257 -7.547 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.855 -2.095 -8.535 1.00 0.00 C ATOM 369 CE2 TYR A 29 -1.307 -4.421 -8.623 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.004 -3.338 -9.113 1.00 0.00 C ATOM 371 OH TYR A 29 -2.853 -3.498 -10.184 1.00 0.00 O ATOM 0 H TYR A 29 3.155 -3.264 -7.033 1.00 0.00 H new ATOM 0 HA TYR A 29 1.493 -0.934 -6.318 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.008 -3.816 -5.456 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.087 -2.419 -4.935 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.887 -0.963 -7.010 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.089 -5.108 -7.166 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.403 -1.248 -8.921 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.426 -5.393 -9.078 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.842 -4.434 -10.473 1.00 0.00 H new ATOM 381 N CYS A 30 4.053 -1.869 -5.050 1.00 0.00 N ATOM 382 CA CYS A 30 5.005 -1.780 -3.948 1.00 0.00 C ATOM 383 C CYS A 30 6.380 -1.351 -4.450 1.00 0.00 C ATOM 384 O CYS A 30 7.405 -1.722 -3.877 1.00 0.00 O ATOM 385 CB CYS A 30 5.111 -3.125 -3.226 1.00 0.00 C ATOM 386 SG CYS A 30 5.791 -3.011 -1.539 1.00 0.00 S ATOM 0 H CYS A 30 4.480 -1.956 -5.972 1.00 0.00 H new ATOM 0 HA CYS A 30 4.642 -1.028 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.121 -3.578 -3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.739 -3.793 -3.815 1.00 0.00 H new ATOM 391 N GLY A 31 6.396 -0.567 -5.524 1.00 0.00 N ATOM 392 CA GLY A 31 7.651 -0.102 -6.083 1.00 0.00 C ATOM 393 C GLY A 31 8.016 1.292 -5.610 1.00 0.00 C ATOM 394 O GLY A 31 7.253 1.926 -4.881 1.00 0.00 O ATOM 0 H GLY A 31 5.562 -0.246 -6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.446 -0.795 -5.809 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.585 -0.107 -7.171 1.00 0.00 H new ATOM 398 N ALA A 32 9.184 1.769 -6.026 1.00 0.00 N ATOM 399 CA ALA A 32 9.648 3.096 -5.640 1.00 0.00 C ATOM 400 C ALA A 32 8.775 4.183 -6.257 1.00 0.00 C ATOM 401 O ALA A 32 8.813 4.412 -7.466 1.00 0.00 O ATOM 402 CB ALA A 32 11.100 3.287 -6.050 1.00 0.00 C ATOM 0 H ALA A 32 9.826 1.257 -6.630 1.00 0.00 H new ATOM 0 HA ALA A 32 9.574 3.179 -4.556 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.433 4.282 -5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.719 2.537 -5.558 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.190 3.179 -7.131 1.00 0.00 H new ATOM 408 N GLY A 33 7.988 4.850 -5.420 1.00 0.00 N ATOM 409 CA GLY A 33 7.115 5.904 -5.903 1.00 0.00 C ATOM 410 C GLY A 33 5.681 5.442 -6.071 1.00 0.00 C ATOM 411 O GLY A 33 4.755 6.253 -6.057 1.00 0.00 O ATOM 0 H GLY A 33 7.939 4.680 -4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.144 6.742 -5.207 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.489 6.271 -6.859 1.00 0.00 H new ATOM 415 N ASN A 34 5.495 4.135 -6.232 1.00 0.00 N ATOM 416 CA ASN A 34 4.162 3.568 -6.405 1.00 0.00 C ATOM 417 C ASN A 34 3.729 2.805 -5.156 1.00 0.00 C ATOM 418 O ASN A 34 2.966 1.842 -5.238 1.00 0.00 O ATOM 419 CB ASN A 34 4.134 2.640 -7.620 1.00 0.00 C ATOM 420 CG ASN A 34 2.865 2.792 -8.436 1.00 0.00 C ATOM 421 OD1 ASN A 34 2.084 3.719 -8.222 1.00 0.00 O ATOM 422 ND2 ASN A 34 2.653 1.879 -9.376 1.00 0.00 N ATOM 0 H ASN A 34 6.250 3.449 -6.246 1.00 0.00 H new ATOM 0 HA ASN A 34 3.463 4.388 -6.568 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.997 2.849 -8.253 1.00 0.00 H new ATOM 0 HB3 ASN A 34 4.226 1.606 -7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.815 1.929 -9.956 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.328 1.128 -9.519 1.00 0.00 H new ATOM 429 N CYS A 35 4.221 3.242 -4.002 1.00 0.00 N ATOM 430 CA CYS A 35 3.887 2.601 -2.735 1.00 0.00 C ATOM 431 C CYS A 35 3.412 3.631 -1.715 1.00 0.00 C ATOM 432 O CYS A 35 4.156 4.536 -1.340 1.00 0.00 O ATOM 433 CB CYS A 35 5.099 1.845 -2.189 1.00 0.00 C ATOM 434 SG CYS A 35 4.799 1.004 -0.600 1.00 0.00 S ATOM 0 H CYS A 35 4.853 4.038 -3.918 1.00 0.00 H new ATOM 0 HA CYS A 35 3.077 1.894 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.414 1.105 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.925 2.545 -2.067 1.00 0.00 H new ATOM 439 N ARG A 36 2.168 3.486 -1.269 1.00 0.00 N ATOM 440 CA ARG A 36 1.596 4.405 -0.291 1.00 0.00 C ATOM 441 C ARG A 36 2.042 4.045 1.122 1.00 0.00 C ATOM 442 O ARG A 36 2.739 4.818 1.780 1.00 0.00 O ATOM 443 CB ARG A 36 0.069 4.385 -0.372 1.00 0.00 C ATOM 444 CG ARG A 36 -0.572 5.733 -0.081 1.00 0.00 C ATOM 445 CD ARG A 36 -1.882 5.904 -0.833 1.00 0.00 C ATOM 446 NE ARG A 36 -2.035 7.258 -1.360 1.00 0.00 N ATOM 447 CZ ARG A 36 -3.202 7.787 -1.719 1.00 0.00 C ATOM 448 NH1 ARG A 36 -4.321 7.079 -1.613 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.252 9.027 -2.185 1.00 0.00 N ATOM 0 H ARG A 36 1.538 2.742 -1.569 1.00 0.00 H new ATOM 0 HA ARG A 36 1.954 5.408 -0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.230 4.057 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.315 3.649 0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.752 5.827 0.990 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.115 6.531 -0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.926 5.188 -1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.715 5.677 -0.167 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.198 7.832 -1.459 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.289 6.125 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.213 7.490 -1.890 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.396 9.575 -2.268 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.146 9.433 -2.460 1.00 0.00 H new ATOM 463 N CYS A 37 1.634 2.868 1.583 1.00 0.00 N ATOM 464 CA CYS A 37 1.988 2.405 2.920 1.00 0.00 C ATOM 465 C CYS A 37 2.612 1.014 2.866 1.00 0.00 C ATOM 466 O CYS A 37 2.497 0.309 1.863 1.00 0.00 O ATOM 467 CB CYS A 37 0.750 2.384 3.818 1.00 0.00 C ATOM 468 SG CYS A 37 0.133 4.036 4.278 1.00 0.00 S ATOM 0 H CYS A 37 1.057 2.217 1.050 1.00 0.00 H new ATOM 0 HA CYS A 37 2.720 3.097 3.336 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.045 1.840 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.984 1.830 4.727 1.00 0.00 H new ATOM 473 N GLN A 38 3.272 0.625 3.953 1.00 0.00 N ATOM 474 CA GLN A 38 3.914 -0.682 4.031 1.00 0.00 C ATOM 475 C GLN A 38 5.027 -0.802 2.995 1.00 0.00 C ATOM 476 O GLN A 38 5.124 -1.802 2.284 1.00 0.00 O ATOM 477 CB GLN A 38 2.883 -1.794 3.827 1.00 0.00 C ATOM 478 CG GLN A 38 3.063 -2.971 4.772 1.00 0.00 C ATOM 479 CD GLN A 38 2.043 -2.980 5.894 1.00 0.00 C ATOM 480 OE1 GLN A 38 1.815 -1.962 6.548 1.00 0.00 O ATOM 481 NE2 GLN A 38 1.424 -4.132 6.122 1.00 0.00 N ATOM 0 H GLN A 38 3.376 1.197 4.791 1.00 0.00 H new ATOM 0 HA GLN A 38 4.354 -0.786 5.023 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.883 -1.380 3.961 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.945 -2.151 2.799 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.985 -3.900 4.208 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.066 -2.940 5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.645 -4.951 5.555 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.728 -4.199 6.864 1.00 0.00 H new ATOM 490 N CYS A 39 5.863 0.226 2.916 1.00 0.00 N ATOM 491 CA CYS A 39 6.970 0.240 1.967 1.00 0.00 C ATOM 492 C CYS A 39 8.287 -0.114 2.653 1.00 0.00 C ATOM 493 O CYS A 39 9.363 0.246 2.175 1.00 0.00 O ATOM 494 CB CYS A 39 7.083 1.614 1.304 1.00 0.00 C ATOM 495 SG CYS A 39 5.487 2.323 0.781 1.00 0.00 S ATOM 0 H CYS A 39 5.796 1.061 3.498 1.00 0.00 H new ATOM 0 HA CYS A 39 6.767 -0.511 1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.564 2.302 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 39 7.735 1.533 0.434 1.00 0.00 H new