USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 211 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 3 ASN : amide:sc=-0.00792 X(o=-0.0079,f=-0.14) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0436 X(o=-0.044,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.00254 K(o=0.0025,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.230 -3.073 1.198 1.00 0.00 N ATOM 14 CA CYS A 2 11.744 -3.064 1.077 1.00 0.00 C ATOM 15 C CYS A 2 11.107 -3.554 2.381 1.00 0.00 C ATOM 16 O CYS A 2 10.602 -4.656 2.461 1.00 0.00 O ATOM 17 CB CYS A 2 11.434 -4.026 -0.071 1.00 0.00 C ATOM 18 SG CYS A 2 9.659 -4.381 -0.099 1.00 0.00 S ATOM 0 HA CYS A 2 11.349 -2.066 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.743 -3.588 -1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.999 -4.950 0.052 1.00 0.00 H new ATOM 23 N ASN A 3 11.128 -2.743 3.404 1.00 0.00 N ATOM 24 CA ASN A 3 10.524 -3.161 4.702 1.00 0.00 C ATOM 25 C ASN A 3 9.001 -3.008 4.651 1.00 0.00 C ATOM 26 O ASN A 3 8.483 -2.003 4.206 1.00 0.00 O ATOM 27 CB ASN A 3 11.123 -2.213 5.741 1.00 0.00 C ATOM 28 CG ASN A 3 11.810 -3.025 6.841 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.238 -3.959 7.367 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.019 -2.706 7.213 1.00 0.00 N ATOM 0 H ASN A 3 11.537 -1.809 3.397 1.00 0.00 H new ATOM 0 HA ASN A 3 10.730 -4.205 4.936 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.841 -1.544 5.267 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.341 -1.588 6.171 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.485 -3.241 7.946 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.498 -1.922 6.771 1.00 0.00 H new ATOM 37 N ASP A 4 8.280 -3.997 5.105 1.00 0.00 N ATOM 38 CA ASP A 4 6.792 -3.906 5.084 1.00 0.00 C ATOM 39 C ASP A 4 6.327 -2.668 5.855 1.00 0.00 C ATOM 40 O ASP A 4 5.426 -1.967 5.440 1.00 0.00 O ATOM 41 CB ASP A 4 6.310 -5.180 5.776 1.00 0.00 C ATOM 42 CG ASP A 4 7.020 -5.327 7.123 1.00 0.00 C ATOM 43 OD1 ASP A 4 8.239 -5.347 7.130 1.00 0.00 O ATOM 44 OD2 ASP A 4 6.329 -5.419 8.126 1.00 0.00 O ATOM 0 H ASP A 4 8.657 -4.864 5.489 1.00 0.00 H new ATOM 0 HA ASP A 4 6.397 -3.816 4.072 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.231 -5.141 5.924 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.514 -6.047 5.148 1.00 0.00 H new ATOM 49 N ARG A 5 6.939 -2.392 6.976 1.00 0.00 N ATOM 50 CA ARG A 5 6.532 -1.198 7.772 1.00 0.00 C ATOM 51 C ARG A 5 6.766 0.077 6.957 1.00 0.00 C ATOM 52 O ARG A 5 5.947 0.973 6.937 1.00 0.00 O ATOM 53 CB ARG A 5 7.433 -1.219 9.006 1.00 0.00 C ATOM 54 CG ARG A 5 6.775 -0.421 10.133 1.00 0.00 C ATOM 55 CD ARG A 5 5.921 -1.355 10.992 1.00 0.00 C ATOM 56 NE ARG A 5 4.965 -0.460 11.702 1.00 0.00 N ATOM 57 CZ ARG A 5 4.053 -0.965 12.489 1.00 0.00 C ATOM 58 NH1 ARG A 5 3.975 -2.259 12.660 1.00 0.00 N ATOM 59 NH2 ARG A 5 3.218 -0.177 13.107 1.00 0.00 N ATOM 0 H ARG A 5 7.701 -2.940 7.374 1.00 0.00 H new ATOM 0 HA ARG A 5 5.476 -1.217 8.041 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.605 -2.247 9.326 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.407 -0.793 8.765 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.538 0.058 10.747 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.156 0.374 9.716 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.395 -2.086 10.377 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.536 -1.915 11.697 1.00 0.00 H new ATOM 0 HE ARG A 5 5.023 0.550 11.573 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.628 -2.877 12.178 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.262 -2.650 13.275 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.277 0.833 12.976 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.505 -0.570 13.722 1.00 0.00 H new ATOM 73 N ASP A 6 7.878 0.158 6.279 1.00 0.00 N ATOM 74 CA ASP A 6 8.162 1.368 5.459 1.00 0.00 C ATOM 75 C ASP A 6 7.394 1.289 4.138 1.00 0.00 C ATOM 76 O ASP A 6 7.215 2.274 3.451 1.00 0.00 O ATOM 77 CB ASP A 6 9.671 1.332 5.209 1.00 0.00 C ATOM 78 CG ASP A 6 10.239 2.749 5.311 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.313 3.259 6.417 1.00 0.00 O ATOM 80 OD2 ASP A 6 10.592 3.300 4.282 1.00 0.00 O ATOM 0 H ASP A 6 8.601 -0.561 6.258 1.00 0.00 H new ATOM 0 HA ASP A 6 7.857 2.290 5.954 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.156 0.681 5.937 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.877 0.916 4.223 1.00 0.00 H new ATOM 85 N CYS A 7 6.934 0.121 3.785 1.00 0.00 N ATOM 86 CA CYS A 7 6.169 -0.027 2.514 1.00 0.00 C ATOM 87 C CYS A 7 4.737 0.477 2.707 1.00 0.00 C ATOM 88 O CYS A 7 4.130 1.009 1.801 1.00 0.00 O ATOM 89 CB CYS A 7 6.176 -1.527 2.219 1.00 0.00 C ATOM 90 SG CYS A 7 7.402 -1.883 0.936 1.00 0.00 S ATOM 0 H CYS A 7 7.054 -0.738 4.321 1.00 0.00 H new ATOM 0 HA CYS A 7 6.604 0.548 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.409 -2.086 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.187 -1.849 1.892 1.00 0.00 H new ATOM 95 N SER A 8 4.197 0.314 3.883 1.00 0.00 N ATOM 96 CA SER A 8 2.806 0.789 4.137 1.00 0.00 C ATOM 97 C SER A 8 2.809 2.287 4.447 1.00 0.00 C ATOM 98 O SER A 8 1.988 3.035 3.952 1.00 0.00 O ATOM 99 CB SER A 8 2.327 -0.009 5.348 1.00 0.00 C ATOM 100 OG SER A 8 1.520 0.824 6.170 1.00 0.00 O ATOM 0 H SER A 8 4.658 -0.127 4.679 1.00 0.00 H new ATOM 0 HA SER A 8 2.156 0.644 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.758 -0.879 5.022 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.181 -0.380 5.914 1.00 0.00 H new ATOM 0 HG SER A 8 1.210 0.314 6.947 1.00 0.00 H new ATOM 106 N LEU A 9 3.726 2.732 5.263 1.00 0.00 N ATOM 107 CA LEU A 9 3.779 4.182 5.601 1.00 0.00 C ATOM 108 C LEU A 9 3.876 5.020 4.322 1.00 0.00 C ATOM 109 O LEU A 9 3.168 5.994 4.151 1.00 0.00 O ATOM 110 CB LEU A 9 5.042 4.348 6.446 1.00 0.00 C ATOM 111 CG LEU A 9 4.651 4.693 7.885 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.876 4.570 8.792 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.120 6.128 7.937 1.00 0.00 C ATOM 0 H LEU A 9 4.439 2.155 5.709 1.00 0.00 H new ATOM 0 HA LEU A 9 2.887 4.514 6.132 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.628 3.429 6.427 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.670 5.136 6.030 1.00 0.00 H new ATOM 0 HG LEU A 9 3.878 4.005 8.226 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.596 4.816 9.816 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.255 3.549 8.755 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.651 5.257 8.452 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.841 6.376 8.961 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.894 6.815 7.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.246 6.216 7.291 1.00 0.00 H new ATOM 125 N ASP A 10 4.747 4.649 3.423 1.00 0.00 N ATOM 126 CA ASP A 10 4.887 5.425 2.157 1.00 0.00 C ATOM 127 C ASP A 10 3.590 5.352 1.347 1.00 0.00 C ATOM 128 O ASP A 10 3.183 6.312 0.723 1.00 0.00 O ATOM 129 CB ASP A 10 6.030 4.745 1.403 1.00 0.00 C ATOM 130 CG ASP A 10 6.642 5.734 0.409 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.085 6.808 0.251 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.659 5.401 -0.177 1.00 0.00 O ATOM 0 H ASP A 10 5.367 3.844 3.510 1.00 0.00 H new ATOM 0 HA ASP A 10 5.089 6.481 2.338 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.790 4.401 2.105 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.660 3.865 0.877 1.00 0.00 H new ATOM 137 N CYS A 11 2.937 4.223 1.354 1.00 0.00 N ATOM 138 CA CYS A 11 1.666 4.094 0.586 1.00 0.00 C ATOM 139 C CYS A 11 0.594 4.997 1.200 1.00 0.00 C ATOM 140 O CYS A 11 -0.163 5.642 0.500 1.00 0.00 O ATOM 141 CB CYS A 11 1.271 2.624 0.717 1.00 0.00 C ATOM 142 SG CYS A 11 2.410 1.602 -0.249 1.00 0.00 S ATOM 0 H CYS A 11 3.228 3.385 1.857 1.00 0.00 H new ATOM 0 HA CYS A 11 1.777 4.391 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.295 2.322 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.249 2.479 0.366 1.00 0.00 H new ATOM 147 N ILE A 12 0.525 5.050 2.502 1.00 0.00 N ATOM 148 CA ILE A 12 -0.496 5.915 3.159 1.00 0.00 C ATOM 149 C ILE A 12 -0.228 7.385 2.823 1.00 0.00 C ATOM 150 O ILE A 12 -1.140 8.170 2.653 1.00 0.00 O ATOM 151 CB ILE A 12 -0.325 5.665 4.656 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.643 4.200 4.966 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.279 6.570 5.438 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.390 3.923 6.449 1.00 0.00 C ATOM 0 H ILE A 12 1.131 4.532 3.139 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.509 5.690 2.825 1.00 0.00 H new ATOM 0 HB ILE A 12 0.702 5.885 4.946 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.682 3.982 4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.024 3.545 4.353 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.157 6.391 6.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.054 7.613 5.217 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.307 6.351 5.149 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.617 2.880 6.668 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.655 4.124 6.684 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.028 4.568 7.054 1.00 0.00 H new ATOM 166 N MET A 13 1.018 7.761 2.720 1.00 0.00 N ATOM 167 CA MET A 13 1.346 9.177 2.390 1.00 0.00 C ATOM 168 C MET A 13 0.979 9.469 0.933 1.00 0.00 C ATOM 169 O MET A 13 0.659 10.584 0.573 1.00 0.00 O ATOM 170 CB MET A 13 2.855 9.294 2.599 1.00 0.00 C ATOM 171 CG MET A 13 3.294 10.742 2.372 1.00 0.00 C ATOM 172 SD MET A 13 4.958 10.764 1.663 1.00 0.00 S ATOM 173 CE MET A 13 4.554 11.702 0.168 1.00 0.00 C ATOM 0 H MET A 13 1.823 7.148 2.850 1.00 0.00 H new ATOM 0 HA MET A 13 0.797 9.887 3.008 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.118 8.978 3.608 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.380 8.632 1.910 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.595 11.244 1.703 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.282 11.289 3.315 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.454 11.836 -0.432 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.809 11.158 -0.413 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.155 12.677 0.447 1.00 0.00 H new ATOM 183 N LYS A 14 1.019 8.470 0.093 1.00 0.00 N ATOM 184 CA LYS A 14 0.671 8.685 -1.340 1.00 0.00 C ATOM 185 C LYS A 14 -0.850 8.751 -1.509 1.00 0.00 C ATOM 186 O LYS A 14 -1.356 9.328 -2.451 1.00 0.00 O ATOM 187 CB LYS A 14 1.237 7.469 -2.073 1.00 0.00 C ATOM 188 CG LYS A 14 2.656 7.776 -2.555 1.00 0.00 C ATOM 189 CD LYS A 14 2.744 7.550 -4.064 1.00 0.00 C ATOM 190 CE LYS A 14 2.776 8.901 -4.783 1.00 0.00 C ATOM 191 NZ LYS A 14 4.117 8.961 -5.427 1.00 0.00 N ATOM 0 H LYS A 14 1.278 7.514 0.338 1.00 0.00 H new ATOM 0 HA LYS A 14 1.077 9.620 -1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.246 6.604 -1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.601 7.214 -2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.917 8.807 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.373 7.137 -2.039 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.639 6.977 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.890 6.965 -4.405 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.979 8.974 -5.523 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.637 9.725 -4.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.216 9.860 -5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.856 8.896 -4.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.218 8.169 -6.093 1.00 0.00 H new ATOM 205 N GLY A 15 -1.582 8.165 -0.599 1.00 0.00 N ATOM 206 CA GLY A 15 -3.069 8.195 -0.707 1.00 0.00 C ATOM 207 C GLY A 15 -3.614 6.766 -0.682 1.00 0.00 C ATOM 208 O GLY A 15 -4.810 6.549 -0.705 1.00 0.00 O ATOM 0 H GLY A 15 -1.215 7.668 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.492 8.771 0.116 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.367 8.692 -1.630 1.00 0.00 H new ATOM 212 N TYR A 16 -2.752 5.788 -0.640 1.00 0.00 N ATOM 213 CA TYR A 16 -3.225 4.376 -0.615 1.00 0.00 C ATOM 214 C TYR A 16 -3.496 3.931 0.825 1.00 0.00 C ATOM 215 O TYR A 16 -3.398 4.709 1.753 1.00 0.00 O ATOM 216 CB TYR A 16 -2.077 3.569 -1.219 1.00 0.00 C ATOM 217 CG TYR A 16 -1.894 3.959 -2.666 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.950 3.805 -3.572 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.667 4.476 -3.102 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.779 4.166 -4.913 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.497 4.838 -4.443 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.552 4.683 -5.349 1.00 0.00 C ATOM 223 OH TYR A 16 -1.384 5.039 -6.672 1.00 0.00 O ATOM 0 H TYR A 16 -1.739 5.906 -0.622 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.156 4.241 -1.166 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.158 3.752 -0.663 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.289 2.502 -1.143 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.896 3.408 -3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.148 4.595 -2.403 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.593 4.046 -5.612 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.449 5.237 -4.779 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.475 5.380 -6.806 1.00 0.00 H new ATOM 233 N ASN A 17 -3.836 2.686 1.018 1.00 0.00 N ATOM 234 CA ASN A 17 -4.113 2.194 2.398 1.00 0.00 C ATOM 235 C ASN A 17 -2.996 1.255 2.859 1.00 0.00 C ATOM 236 O ASN A 17 -2.388 1.458 3.893 1.00 0.00 O ATOM 237 CB ASN A 17 -5.439 1.439 2.289 1.00 0.00 C ATOM 238 CG ASN A 17 -6.601 2.423 2.431 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.850 2.936 3.505 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.330 2.710 1.388 1.00 0.00 N ATOM 0 H ASN A 17 -3.934 1.988 0.280 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.164 3.005 3.124 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.499 0.925 1.330 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.499 0.675 3.064 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.108 3.364 1.474 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.122 2.280 0.487 1.00 0.00 H new ATOM 247 N PHE A 18 -2.718 0.229 2.103 1.00 0.00 N ATOM 248 CA PHE A 18 -1.637 -0.720 2.503 1.00 0.00 C ATOM 249 C PHE A 18 -0.668 -0.947 1.339 1.00 0.00 C ATOM 250 O PHE A 18 -0.917 -0.541 0.221 1.00 0.00 O ATOM 251 CB PHE A 18 -2.356 -2.022 2.857 1.00 0.00 C ATOM 252 CG PHE A 18 -3.387 -2.339 1.801 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.632 -1.704 1.824 1.00 0.00 C ATOM 254 CD2 PHE A 18 -3.095 -3.274 0.798 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.589 -1.999 0.844 1.00 0.00 C ATOM 256 CE2 PHE A 18 -4.052 -3.570 -0.181 1.00 0.00 C ATOM 257 CZ PHE A 18 -5.298 -2.933 -0.158 1.00 0.00 C ATOM 0 H PHE A 18 -3.191 0.006 1.227 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.049 -0.338 3.337 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.636 -2.837 2.932 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.836 -1.930 3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.857 -0.985 2.598 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.133 -3.765 0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.550 -1.507 0.861 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.828 -4.290 -0.954 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.035 -3.162 -0.913 1.00 0.00 H new ATOM 267 N GLY A 19 0.435 -1.595 1.595 1.00 0.00 N ATOM 268 CA GLY A 19 1.421 -1.851 0.507 1.00 0.00 C ATOM 269 C GLY A 19 1.992 -3.263 0.660 1.00 0.00 C ATOM 270 O GLY A 19 1.612 -4.001 1.547 1.00 0.00 O ATOM 0 H GLY A 19 0.696 -1.959 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.941 -1.744 -0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.224 -1.115 0.549 1.00 0.00 H new ATOM 274 N LYS A 20 2.900 -3.645 -0.195 1.00 0.00 N ATOM 275 CA LYS A 20 3.491 -5.010 -0.092 1.00 0.00 C ATOM 276 C LYS A 20 4.770 -5.100 -0.928 1.00 0.00 C ATOM 277 O LYS A 20 5.007 -4.300 -1.810 1.00 0.00 O ATOM 278 CB LYS A 20 2.420 -5.949 -0.651 1.00 0.00 C ATOM 279 CG LYS A 20 2.133 -7.055 0.367 1.00 0.00 C ATOM 280 CD LYS A 20 2.356 -8.420 -0.288 1.00 0.00 C ATOM 281 CE LYS A 20 2.094 -9.527 0.736 1.00 0.00 C ATOM 282 NZ LYS A 20 1.390 -10.597 -0.026 1.00 0.00 N ATOM 0 H LYS A 20 3.258 -3.073 -0.959 1.00 0.00 H new ATOM 0 HA LYS A 20 3.763 -5.264 0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.508 -5.392 -0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.757 -6.384 -1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.785 -6.945 1.234 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.107 -6.976 0.727 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.692 -8.537 -1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.376 -8.492 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.025 -9.896 1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.483 -9.164 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.176 -11.392 0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.504 -10.219 -0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.998 -10.928 -0.802 1.00 0.00 H new ATOM 296 N CYS A 21 5.600 -6.071 -0.653 1.00 0.00 N ATOM 297 CA CYS A 21 6.866 -6.213 -1.428 1.00 0.00 C ATOM 298 C CYS A 21 6.663 -7.166 -2.610 1.00 0.00 C ATOM 299 O CYS A 21 5.985 -8.167 -2.504 1.00 0.00 O ATOM 300 CB CYS A 21 7.871 -6.797 -0.435 1.00 0.00 C ATOM 301 SG CYS A 21 9.540 -6.244 -0.868 1.00 0.00 S ATOM 0 H CYS A 21 5.456 -6.771 0.074 1.00 0.00 H new ATOM 0 HA CYS A 21 7.205 -5.264 -1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.623 -6.480 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.822 -7.886 -0.450 1.00 0.00 H new ATOM 306 N VAL A 22 7.252 -6.861 -3.736 1.00 0.00 N ATOM 307 CA VAL A 22 7.095 -7.750 -4.923 1.00 0.00 C ATOM 308 C VAL A 22 8.370 -7.722 -5.773 1.00 0.00 C ATOM 309 O VAL A 22 8.819 -6.678 -6.201 1.00 0.00 O ATOM 310 CB VAL A 22 5.920 -7.168 -5.705 1.00 0.00 C ATOM 311 CG1 VAL A 22 5.795 -7.885 -7.050 1.00 0.00 C ATOM 312 CG2 VAL A 22 4.629 -7.362 -4.905 1.00 0.00 C ATOM 0 H VAL A 22 7.834 -6.036 -3.884 1.00 0.00 H new ATOM 0 HA VAL A 22 6.920 -8.788 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 22 6.089 -6.105 -5.874 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.956 -7.469 -7.608 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.713 -7.749 -7.621 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.627 -8.949 -6.881 1.00 0.00 H new ATOM 0 HG21 VAL A 22 3.790 -6.947 -5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.462 -8.426 -4.736 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.715 -6.852 -3.946 1.00 0.00 H new ATOM 322 N ARG A 23 8.956 -8.862 -6.017 1.00 0.00 N ATOM 323 CA ARG A 23 10.202 -8.898 -6.837 1.00 0.00 C ATOM 324 C ARG A 23 11.261 -7.976 -6.227 1.00 0.00 C ATOM 325 O ARG A 23 12.025 -7.344 -6.927 1.00 0.00 O ATOM 326 CB ARG A 23 9.782 -8.393 -8.219 1.00 0.00 C ATOM 327 CG ARG A 23 8.907 -9.446 -8.903 1.00 0.00 C ATOM 328 CD ARG A 23 9.750 -10.233 -9.910 1.00 0.00 C ATOM 329 NE ARG A 23 9.479 -9.586 -11.225 1.00 0.00 N ATOM 330 CZ ARG A 23 8.334 -9.771 -11.825 1.00 0.00 C ATOM 331 NH1 ARG A 23 7.422 -10.530 -11.279 1.00 0.00 N ATOM 332 NH2 ARG A 23 8.102 -9.199 -12.974 1.00 0.00 N ATOM 0 H ARG A 23 8.627 -9.769 -5.685 1.00 0.00 H new ATOM 0 HA ARG A 23 10.638 -9.896 -6.884 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.234 -7.455 -8.124 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.664 -8.187 -8.826 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.484 -10.122 -8.160 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.070 -8.966 -9.410 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.810 -10.188 -9.659 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.469 -11.286 -9.923 1.00 0.00 H new ATOM 0 HE ARG A 23 10.190 -8.997 -11.658 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.603 -10.980 -10.382 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.529 -10.673 -11.750 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.814 -8.608 -13.403 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.208 -9.343 -13.444 1.00 0.00 H new ATOM 346 N GLY A 24 11.312 -7.896 -4.924 1.00 0.00 N ATOM 347 CA GLY A 24 12.319 -7.015 -4.270 1.00 0.00 C ATOM 348 C GLY A 24 11.911 -5.552 -4.450 1.00 0.00 C ATOM 349 O GLY A 24 12.743 -4.668 -4.495 1.00 0.00 O ATOM 0 H GLY A 24 10.699 -8.403 -4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.393 -7.255 -3.209 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.304 -7.185 -4.705 1.00 0.00 H new ATOM 353 N SER A 25 10.636 -5.289 -4.552 1.00 0.00 N ATOM 354 CA SER A 25 10.178 -3.881 -4.729 1.00 0.00 C ATOM 355 C SER A 25 9.087 -3.545 -3.709 1.00 0.00 C ATOM 356 O SER A 25 8.811 -4.311 -2.807 1.00 0.00 O ATOM 357 CB SER A 25 9.617 -3.824 -6.149 1.00 0.00 C ATOM 358 OG SER A 25 10.664 -4.073 -7.077 1.00 0.00 O ATOM 0 H SER A 25 9.893 -5.987 -4.520 1.00 0.00 H new ATOM 0 HA SER A 25 10.985 -3.163 -4.578 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.825 -4.563 -6.270 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.173 -2.847 -6.338 1.00 0.00 H new ATOM 0 HG SER A 25 10.308 -4.039 -7.989 1.00 0.00 H new ATOM 364 N CYS A 26 8.467 -2.405 -3.845 1.00 0.00 N ATOM 365 CA CYS A 26 7.393 -2.018 -2.885 1.00 0.00 C ATOM 366 C CYS A 26 6.256 -1.308 -3.623 1.00 0.00 C ATOM 367 O CYS A 26 6.456 -0.294 -4.262 1.00 0.00 O ATOM 368 CB CYS A 26 8.071 -1.067 -1.899 1.00 0.00 C ATOM 369 SG CYS A 26 6.908 -0.640 -0.578 1.00 0.00 S ATOM 0 H CYS A 26 8.657 -1.724 -4.580 1.00 0.00 H new ATOM 0 HA CYS A 26 6.954 -2.881 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.960 -1.536 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.400 -0.165 -2.415 1.00 0.00 H new ATOM 374 N GLN A 27 5.063 -1.832 -3.543 1.00 0.00 N ATOM 375 CA GLN A 27 3.917 -1.185 -4.243 1.00 0.00 C ATOM 376 C GLN A 27 2.832 -0.786 -3.238 1.00 0.00 C ATOM 377 O GLN A 27 2.919 -1.087 -2.064 1.00 0.00 O ATOM 378 CB GLN A 27 3.389 -2.250 -5.204 1.00 0.00 C ATOM 379 CG GLN A 27 4.017 -2.050 -6.584 1.00 0.00 C ATOM 380 CD GLN A 27 3.181 -1.050 -7.386 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.604 -0.139 -6.830 1.00 0.00 O ATOM 382 NE2 GLN A 27 3.093 -1.185 -8.681 1.00 0.00 N ATOM 0 H GLN A 27 4.833 -2.679 -3.024 1.00 0.00 H new ATOM 0 HA GLN A 27 4.215 -0.275 -4.763 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.625 -3.245 -4.826 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.303 -2.185 -5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.039 -1.685 -6.481 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.070 -3.002 -7.112 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.578 -1.951 -9.148 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.539 -0.524 -9.226 1.00 0.00 H new ATOM 391 N CYS A 28 1.810 -0.112 -3.692 1.00 0.00 N ATOM 392 CA CYS A 28 0.718 0.305 -2.767 1.00 0.00 C ATOM 393 C CYS A 28 -0.632 -0.197 -3.287 1.00 0.00 C ATOM 394 O CYS A 28 -0.836 -0.332 -4.476 1.00 0.00 O ATOM 395 CB CYS A 28 0.758 1.833 -2.769 1.00 0.00 C ATOM 396 SG CYS A 28 2.342 2.398 -2.103 1.00 0.00 S ATOM 0 H CYS A 28 1.684 0.168 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 28 0.846 -0.104 -1.765 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.623 2.209 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.062 2.229 -2.170 1.00 0.00 H new ATOM 401 N ARG A 29 -1.554 -0.475 -2.407 1.00 0.00 N ATOM 402 CA ARG A 29 -2.886 -0.969 -2.857 1.00 0.00 C ATOM 403 C ARG A 29 -4.003 -0.269 -2.076 1.00 0.00 C ATOM 404 O ARG A 29 -3.856 0.048 -0.913 1.00 0.00 O ATOM 405 CB ARG A 29 -2.874 -2.467 -2.557 1.00 0.00 C ATOM 406 CG ARG A 29 -2.049 -3.193 -3.621 1.00 0.00 C ATOM 407 CD ARG A 29 -2.946 -4.172 -4.383 1.00 0.00 C ATOM 408 NE ARG A 29 -2.255 -4.391 -5.685 1.00 0.00 N ATOM 409 CZ ARG A 29 -1.163 -5.105 -5.737 1.00 0.00 C ATOM 410 NH1 ARG A 29 -0.672 -5.638 -4.649 1.00 0.00 N ATOM 411 NH2 ARG A 29 -0.560 -5.290 -6.880 1.00 0.00 N ATOM 0 H ARG A 29 -1.443 -0.382 -1.397 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.067 -0.768 -3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.452 -2.647 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.893 -2.854 -2.544 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.611 -2.472 -4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.223 -3.729 -3.153 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.064 -5.107 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.945 -3.761 -4.530 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.636 -3.982 -6.538 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.142 -5.497 -3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.181 -6.195 -4.694 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.942 -4.877 -7.731 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.293 -5.847 -6.922 1.00 0.00 H new ATOM 425 N ARG A 30 -5.121 -0.029 -2.708 1.00 0.00 N ATOM 426 CA ARG A 30 -6.247 0.650 -2.004 1.00 0.00 C ATOM 427 C ARG A 30 -7.240 -0.386 -1.471 1.00 0.00 C ATOM 428 O ARG A 30 -7.200 -1.544 -1.837 1.00 0.00 O ATOM 429 CB ARG A 30 -6.908 1.527 -3.068 1.00 0.00 C ATOM 430 CG ARG A 30 -6.973 2.972 -2.570 1.00 0.00 C ATOM 431 CD ARG A 30 -8.234 3.644 -3.118 1.00 0.00 C ATOM 432 NE ARG A 30 -8.227 3.346 -4.578 1.00 0.00 N ATOM 433 CZ ARG A 30 -9.224 3.727 -5.330 1.00 0.00 C ATOM 434 NH1 ARG A 30 -10.235 4.368 -4.806 1.00 0.00 N ATOM 435 NH2 ARG A 30 -9.212 3.465 -6.608 1.00 0.00 N ATOM 0 H ARG A 30 -5.303 -0.274 -3.681 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.907 1.233 -1.148 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.342 1.477 -3.998 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.911 1.160 -3.285 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.981 2.992 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.087 3.519 -2.892 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.131 3.250 -2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.220 4.718 -2.934 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.441 2.843 -4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.247 4.572 -3.807 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.012 4.664 -5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.424 2.963 -7.018 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.990 3.762 -7.197 1.00 0.00 H new