USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 Set 1.1: A 16 SER OG : rot 81:sc= 1.64 USER MOD Set 1.2: A 17 MET CE :methyl -158:sc= -0.143 (180deg=-0.779) USER MOD Set 1.3: A 18 THR OG1 : rot 180:sc= 0.95 USER MOD Set 1.4: B 5 TYR OH : rot -148:sc= 1.11 USER MOD Single : A 7 GLN :FLIP amide:sc=-0.00839 F(o=-1.4!,f=-0.0084) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -170:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : B 21 THR OG1 : rot 76:sc= 1.18 USER MOD Single : B 25 SER OG : rot 85:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 61 N TYR B 5 3.856 -10.535 -2.257 1.00 0.00 N ATOM 62 CA TYR B 5 3.053 -10.644 -1.052 1.00 0.00 C ATOM 63 C TYR B 5 2.106 -9.459 -0.997 1.00 0.00 C ATOM 64 O TYR B 5 2.317 -8.475 -1.701 1.00 0.00 O ATOM 65 CB TYR B 5 3.939 -10.720 0.206 1.00 0.00 C ATOM 66 CG TYR B 5 4.673 -9.439 0.561 1.00 0.00 C ATOM 67 CD1 TYR B 5 4.048 -8.430 1.285 1.00 0.00 C ATOM 68 CD2 TYR B 5 5.997 -9.247 0.179 1.00 0.00 C ATOM 69 CE1 TYR B 5 4.716 -7.269 1.616 1.00 0.00 C ATOM 70 CE2 TYR B 5 6.672 -8.085 0.507 1.00 0.00 C ATOM 71 CZ TYR B 5 6.027 -7.100 1.226 1.00 0.00 C ATOM 72 OH TYR B 5 6.691 -5.940 1.551 1.00 0.00 O ATOM 0 HA TYR B 5 2.475 -11.568 -1.078 1.00 0.00 H new ATOM 0 HB2 TYR B 5 3.316 -11.009 1.052 1.00 0.00 H new ATOM 0 HB3 TYR B 5 4.673 -11.513 0.066 1.00 0.00 H new ATOM 0 HD1 TYR B 5 3.021 -8.557 1.594 1.00 0.00 H new ATOM 0 HD2 TYR B 5 6.506 -10.017 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR B 5 4.214 -6.496 2.178 1.00 0.00 H new ATOM 0 HE2 TYR B 5 7.699 -7.950 0.202 1.00 0.00 H new ATOM 0 HH TYR B 5 7.340 -5.727 0.848 1.00 0.00 H new ATOM 82 N GLY B 6 1.061 -9.545 -0.195 1.00 0.00 N ATOM 83 CA GLY B 6 0.125 -8.449 -0.127 1.00 0.00 C ATOM 84 C GLY B 6 -0.694 -8.447 1.137 1.00 0.00 C ATOM 85 O GLY B 6 -1.154 -9.494 1.593 1.00 0.00 O ATOM 0 H GLY B 6 0.845 -10.343 0.403 1.00 0.00 H new ATOM 0 HA2 GLY B 6 0.671 -7.508 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY B 6 -0.544 -8.497 -0.986 1.00 0.00 H new ATOM 89 N VAL B 7 -0.884 -7.261 1.690 1.00 0.00 N ATOM 90 CA VAL B 7 -1.667 -7.083 2.896 1.00 0.00 C ATOM 91 C VAL B 7 -2.930 -6.302 2.558 1.00 0.00 C ATOM 92 O VAL B 7 -2.913 -5.440 1.680 1.00 0.00 O ATOM 93 CB VAL B 7 -0.853 -6.365 4.001 1.00 0.00 C ATOM 94 CG1 VAL B 7 -0.301 -5.037 3.502 1.00 0.00 C ATOM 95 CG2 VAL B 7 -1.686 -6.163 5.258 1.00 0.00 C ATOM 0 H VAL B 7 -0.498 -6.395 1.313 1.00 0.00 H new ATOM 0 HA VAL B 7 -1.939 -8.063 3.288 1.00 0.00 H new ATOM 0 HB VAL B 7 -0.010 -7.007 4.256 1.00 0.00 H new ATOM 0 HG11 VAL B 7 0.266 -4.556 4.299 1.00 0.00 H new ATOM 0 HG12 VAL B 7 0.352 -5.213 2.647 1.00 0.00 H new ATOM 0 HG13 VAL B 7 -1.125 -4.390 3.202 1.00 0.00 H new ATOM 0 HG21 VAL B 7 -1.086 -5.657 6.014 1.00 0.00 H new ATOM 0 HG22 VAL B 7 -2.560 -5.556 5.022 1.00 0.00 H new ATOM 0 HG23 VAL B 7 -2.009 -7.131 5.640 1.00 0.00 H new ATOM 105 N ARG B 8 -4.023 -6.621 3.230 1.00 0.00 N ATOM 106 CA ARG B 8 -5.291 -5.951 2.979 1.00 0.00 C ATOM 107 C ARG B 8 -5.307 -4.558 3.593 1.00 0.00 C ATOM 108 O ARG B 8 -5.401 -4.402 4.811 1.00 0.00 O ATOM 109 CB ARG B 8 -6.452 -6.781 3.525 1.00 0.00 C ATOM 110 CG ARG B 8 -6.745 -8.022 2.701 1.00 0.00 C ATOM 111 CD ARG B 8 -7.260 -7.649 1.319 1.00 0.00 C ATOM 112 NE ARG B 8 -7.356 -8.804 0.426 1.00 0.00 N ATOM 113 CZ ARG B 8 -8.193 -9.828 0.588 1.00 0.00 C ATOM 114 NH1 ARG B 8 -9.097 -9.814 1.564 1.00 0.00 N ATOM 115 NH2 ARG B 8 -8.141 -10.853 -0.254 1.00 0.00 N ATOM 0 H ARG B 8 -4.060 -7.339 3.953 1.00 0.00 H new ATOM 0 HA ARG B 8 -5.407 -5.849 1.900 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.226 -7.079 4.549 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.347 -6.160 3.563 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -5.840 -8.622 2.606 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -7.483 -8.638 3.214 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.242 -7.185 1.414 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -6.597 -6.906 0.876 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.735 -8.827 -0.383 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.153 -9.015 2.196 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.734 -10.602 1.681 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -7.464 -10.852 -1.017 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -8.778 -11.641 -0.138 1.00 0.00 H new ATOM 129 N LEU B 9 -5.219 -3.555 2.738 1.00 0.00 N ATOM 130 CA LEU B 9 -5.229 -2.167 3.168 1.00 0.00 C ATOM 131 C LEU B 9 -6.404 -1.455 2.519 1.00 0.00 C ATOM 132 O LEU B 9 -6.618 -1.581 1.314 1.00 0.00 O ATOM 133 CB LEU B 9 -3.919 -1.484 2.785 1.00 0.00 C ATOM 134 CG LEU B 9 -2.657 -2.201 3.259 1.00 0.00 C ATOM 135 CD1 LEU B 9 -1.421 -1.531 2.692 1.00 0.00 C ATOM 136 CD2 LEU B 9 -2.598 -2.231 4.778 1.00 0.00 C ATOM 0 H LEU B 9 -5.139 -3.678 1.729 1.00 0.00 H new ATOM 0 HA LEU B 9 -5.331 -2.123 4.252 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -3.879 -1.389 1.700 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.920 -0.473 3.193 1.00 0.00 H new ATOM 0 HG LEU B 9 -2.689 -3.228 2.897 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -0.531 -2.055 3.040 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -1.458 -1.562 1.603 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -1.385 -0.494 3.025 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.692 -2.746 5.097 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.590 -1.211 5.162 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -3.470 -2.758 5.166 1.00 0.00 H new ATOM 148 N CYS B 10 -7.186 -0.739 3.309 1.00 0.00 N ATOM 149 CA CYS B 10 -8.353 -0.063 2.772 1.00 0.00 C ATOM 150 C CYS B 10 -8.411 1.408 3.176 1.00 0.00 C ATOM 151 O CYS B 10 -8.235 1.759 4.346 1.00 0.00 O ATOM 152 CB CYS B 10 -9.624 -0.783 3.238 1.00 0.00 C ATOM 153 SG CYS B 10 -9.592 -2.587 2.977 1.00 0.00 S ATOM 0 H CYS B 10 -7.037 -0.612 4.310 1.00 0.00 H new ATOM 0 HA CYS B 10 -8.280 -0.096 1.685 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -9.775 -0.582 4.299 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -10.481 -0.365 2.709 1.00 0.00 H new ATOM 158 N GLY B 11 -8.685 2.254 2.184 1.00 0.00 N ATOM 159 CA GLY B 11 -8.811 3.684 2.401 1.00 0.00 C ATOM 160 C GLY B 11 -7.651 4.315 3.144 1.00 0.00 C ATOM 161 O GLY B 11 -6.497 4.225 2.721 1.00 0.00 O ATOM 0 H GLY B 11 -8.824 1.965 1.216 1.00 0.00 H new ATOM 0 HA2 GLY B 11 -8.917 4.177 1.435 1.00 0.00 H new ATOM 0 HA3 GLY B 11 -9.728 3.874 2.958 1.00 0.00 H new ATOM 165 N ARG B 12 -7.984 4.972 4.249 1.00 0.00 N ATOM 166 CA ARG B 12 -7.018 5.669 5.092 1.00 0.00 C ATOM 167 C ARG B 12 -5.820 4.791 5.454 1.00 0.00 C ATOM 168 O ARG B 12 -4.681 5.265 5.459 1.00 0.00 O ATOM 169 CB ARG B 12 -7.710 6.147 6.372 1.00 0.00 C ATOM 170 CG ARG B 12 -6.852 7.043 7.257 1.00 0.00 C ATOM 171 CD ARG B 12 -6.809 8.479 6.749 1.00 0.00 C ATOM 172 NE ARG B 12 -6.149 8.603 5.446 1.00 0.00 N ATOM 173 CZ ARG B 12 -6.037 9.751 4.776 1.00 0.00 C ATOM 174 NH1 ARG B 12 -6.526 10.876 5.293 1.00 0.00 N ATOM 175 NH2 ARG B 12 -5.437 9.776 3.590 1.00 0.00 N ATOM 0 H ARG B 12 -8.943 5.037 4.589 1.00 0.00 H new ATOM 0 HA ARG B 12 -6.639 6.518 4.524 1.00 0.00 H new ATOM 0 HB2 ARG B 12 -8.617 6.687 6.100 1.00 0.00 H new ATOM 0 HB3 ARG B 12 -8.019 5.276 6.950 1.00 0.00 H new ATOM 0 HG2 ARG B 12 -7.245 7.030 8.274 1.00 0.00 H new ATOM 0 HG3 ARG B 12 -5.839 6.644 7.302 1.00 0.00 H new ATOM 0 HD2 ARG B 12 -7.826 8.863 6.673 1.00 0.00 H new ATOM 0 HD3 ARG B 12 -6.287 9.101 7.476 1.00 0.00 H new ATOM 0 HE ARG B 12 -5.752 7.762 5.027 1.00 0.00 H new ATOM 0 HH11 ARG B 12 -6.987 10.861 6.203 1.00 0.00 H new ATOM 0 HH12 ARG B 12 -6.440 11.753 4.779 1.00 0.00 H new ATOM 0 HH21 ARG B 12 -5.061 8.916 3.190 1.00 0.00 H new ATOM 0 HH22 ARG B 12 -5.353 10.655 3.080 1.00 0.00 H new ATOM 189 N GLU B 13 -6.087 3.531 5.768 1.00 0.00 N ATOM 190 CA GLU B 13 -5.039 2.594 6.158 1.00 0.00 C ATOM 191 C GLU B 13 -4.054 2.353 5.026 1.00 0.00 C ATOM 192 O GLU B 13 -2.847 2.262 5.259 1.00 0.00 O ATOM 193 CB GLU B 13 -5.663 1.284 6.622 1.00 0.00 C ATOM 194 CG GLU B 13 -6.698 1.496 7.713 1.00 0.00 C ATOM 195 CD GLU B 13 -6.184 2.417 8.801 1.00 0.00 C ATOM 196 OE1 GLU B 13 -5.370 1.970 9.628 1.00 0.00 O ATOM 197 OE2 GLU B 13 -6.547 3.612 8.795 1.00 0.00 O ATOM 0 H GLU B 13 -7.025 3.131 5.761 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.479 3.033 6.984 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -6.130 0.785 5.773 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -4.880 0.621 6.990 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -7.604 1.917 7.278 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.970 0.535 8.148 1.00 0.00 H new ATOM 204 N PHE B 14 -4.565 2.276 3.805 1.00 0.00 N ATOM 205 CA PHE B 14 -3.716 2.072 2.639 1.00 0.00 C ATOM 206 C PHE B 14 -2.709 3.211 2.544 1.00 0.00 C ATOM 207 O PHE B 14 -1.513 2.986 2.368 1.00 0.00 O ATOM 208 CB PHE B 14 -4.565 2.002 1.364 1.00 0.00 C ATOM 209 CG PHE B 14 -3.762 1.805 0.110 1.00 0.00 C ATOM 210 CD1 PHE B 14 -2.784 0.826 0.044 1.00 0.00 C ATOM 211 CD2 PHE B 14 -3.987 2.597 -1.004 1.00 0.00 C ATOM 212 CE1 PHE B 14 -2.044 0.645 -1.107 1.00 0.00 C ATOM 213 CE2 PHE B 14 -3.248 2.419 -2.157 1.00 0.00 C ATOM 214 CZ PHE B 14 -2.275 1.441 -2.209 1.00 0.00 C ATOM 0 H PHE B 14 -5.561 2.351 3.596 1.00 0.00 H new ATOM 0 HA PHE B 14 -3.183 1.127 2.744 1.00 0.00 H new ATOM 0 HB2 PHE B 14 -5.279 1.184 1.459 1.00 0.00 H new ATOM 0 HB3 PHE B 14 -5.143 2.921 1.273 1.00 0.00 H new ATOM 0 HD1 PHE B 14 -2.599 0.198 0.903 1.00 0.00 H new ATOM 0 HD2 PHE B 14 -4.749 3.362 -0.970 1.00 0.00 H new ATOM 0 HE1 PHE B 14 -1.283 -0.121 -1.145 1.00 0.00 H new ATOM 0 HE2 PHE B 14 -3.431 3.045 -3.018 1.00 0.00 H new ATOM 0 HZ PHE B 14 -1.697 1.300 -3.110 1.00 0.00 H new ATOM 224 N ILE B 15 -3.210 4.431 2.692 1.00 0.00 N ATOM 225 CA ILE B 15 -2.368 5.622 2.646 1.00 0.00 C ATOM 226 C ILE B 15 -1.319 5.592 3.756 1.00 0.00 C ATOM 227 O ILE B 15 -0.146 5.879 3.518 1.00 0.00 O ATOM 228 CB ILE B 15 -3.214 6.920 2.767 1.00 0.00 C ATOM 229 CG1 ILE B 15 -3.887 7.272 1.430 1.00 0.00 C ATOM 230 CG2 ILE B 15 -2.360 8.093 3.237 1.00 0.00 C ATOM 231 CD1 ILE B 15 -4.972 6.310 1.000 1.00 0.00 C ATOM 0 H ILE B 15 -4.200 4.623 2.846 1.00 0.00 H new ATOM 0 HA ILE B 15 -1.865 5.623 1.679 1.00 0.00 H new ATOM 0 HB ILE B 15 -3.989 6.731 3.510 1.00 0.00 H new ATOM 0 HG12 ILE B 15 -4.315 8.272 1.505 1.00 0.00 H new ATOM 0 HG13 ILE B 15 -3.124 7.310 0.653 1.00 0.00 H new ATOM 0 HG21 ILE B 15 -2.979 8.987 3.312 1.00 0.00 H new ATOM 0 HG22 ILE B 15 -1.933 7.864 4.214 1.00 0.00 H new ATOM 0 HG23 ILE B 15 -1.556 8.268 2.522 1.00 0.00 H new ATOM 0 HD11 ILE B 15 -5.391 6.636 0.048 1.00 0.00 H new ATOM 0 HD12 ILE B 15 -4.549 5.311 0.888 1.00 0.00 H new ATOM 0 HD13 ILE B 15 -5.759 6.288 1.754 1.00 0.00 H new ATOM 243 N ARG B 16 -1.744 5.239 4.965 1.00 0.00 N ATOM 244 CA ARG B 16 -0.829 5.183 6.099 1.00 0.00 C ATOM 245 C ARG B 16 0.274 4.156 5.883 1.00 0.00 C ATOM 246 O ARG B 16 1.430 4.423 6.185 1.00 0.00 O ATOM 247 CB ARG B 16 -1.575 4.890 7.401 1.00 0.00 C ATOM 248 CG ARG B 16 -2.033 6.147 8.124 1.00 0.00 C ATOM 249 CD ARG B 16 -3.548 6.225 8.231 1.00 0.00 C ATOM 250 NE ARG B 16 -4.111 5.150 9.047 1.00 0.00 N ATOM 251 CZ ARG B 16 -3.911 5.011 10.363 1.00 0.00 C ATOM 252 NH1 ARG B 16 -3.214 5.920 11.039 1.00 0.00 N ATOM 253 NH2 ARG B 16 -4.423 3.969 11.002 1.00 0.00 N ATOM 0 H ARG B 16 -2.708 4.989 5.184 1.00 0.00 H new ATOM 0 HA ARG B 16 -0.365 6.166 6.180 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -2.443 4.267 7.183 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -0.927 4.314 8.062 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -1.598 6.169 9.123 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.662 7.025 7.595 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -3.829 7.187 8.660 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -3.982 6.183 7.232 1.00 0.00 H new ATOM 0 HE ARG B 16 -4.697 4.458 8.581 1.00 0.00 H new ATOM 0 HH11 ARG B 16 -2.828 6.730 10.555 1.00 0.00 H new ATOM 0 HH12 ARG B 16 -3.066 5.807 12.042 1.00 0.00 H new ATOM 0 HH21 ARG B 16 -4.968 3.275 10.491 1.00 0.00 H new ATOM 0 HH22 ARG B 16 -4.272 3.861 12.005 1.00 0.00 H new ATOM 267 N ALA B 17 -0.079 2.994 5.357 1.00 0.00 N ATOM 268 CA ALA B 17 0.902 1.945 5.108 1.00 0.00 C ATOM 269 C ALA B 17 1.939 2.385 4.077 1.00 0.00 C ATOM 270 O ALA B 17 3.119 2.049 4.188 1.00 0.00 O ATOM 271 CB ALA B 17 0.213 0.670 4.661 1.00 0.00 C ATOM 0 H ALA B 17 -1.034 2.752 5.094 1.00 0.00 H new ATOM 0 HA ALA B 17 1.427 1.749 6.043 1.00 0.00 H new ATOM 0 HB1 ALA B 17 0.960 -0.103 4.479 1.00 0.00 H new ATOM 0 HB2 ALA B 17 -0.474 0.336 5.439 1.00 0.00 H new ATOM 0 HB3 ALA B 17 -0.343 0.860 3.743 1.00 0.00 H new ATOM 277 N VAL B 18 1.500 3.158 3.087 1.00 0.00 N ATOM 278 CA VAL B 18 2.400 3.658 2.056 1.00 0.00 C ATOM 279 C VAL B 18 3.396 4.617 2.677 1.00 0.00 C ATOM 280 O VAL B 18 4.593 4.553 2.404 1.00 0.00 O ATOM 281 CB VAL B 18 1.634 4.383 0.922 1.00 0.00 C ATOM 282 CG1 VAL B 18 2.597 4.962 -0.103 1.00 0.00 C ATOM 283 CG2 VAL B 18 0.647 3.447 0.246 1.00 0.00 C ATOM 0 H VAL B 18 0.529 3.450 2.978 1.00 0.00 H new ATOM 0 HA VAL B 18 2.915 2.801 1.621 1.00 0.00 H new ATOM 0 HB VAL B 18 1.076 5.204 1.373 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.033 5.466 -0.888 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.260 5.678 0.384 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.189 4.158 -0.540 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.123 3.982 -0.546 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.183 2.600 -0.181 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.074 3.087 0.980 1.00 0.00 H new ATOM 293 N ILE B 19 2.890 5.493 3.527 1.00 0.00 N ATOM 294 CA ILE B 19 3.732 6.469 4.207 1.00 0.00 C ATOM 295 C ILE B 19 4.625 5.780 5.228 1.00 0.00 C ATOM 296 O ILE B 19 5.803 6.106 5.355 1.00 0.00 O ATOM 297 CB ILE B 19 2.902 7.578 4.880 1.00 0.00 C ATOM 298 CG1 ILE B 19 2.062 8.312 3.835 1.00 0.00 C ATOM 299 CG2 ILE B 19 3.805 8.554 5.616 1.00 0.00 C ATOM 300 CD1 ILE B 19 2.762 8.500 2.507 1.00 0.00 C ATOM 0 H ILE B 19 1.900 5.551 3.765 1.00 0.00 H new ATOM 0 HA ILE B 19 4.357 6.944 3.450 1.00 0.00 H new ATOM 0 HB ILE B 19 2.234 7.118 5.608 1.00 0.00 H new ATOM 0 HG12 ILE B 19 1.138 7.758 3.672 1.00 0.00 H new ATOM 0 HG13 ILE B 19 1.783 9.289 4.229 1.00 0.00 H new ATOM 0 HG21 ILE B 19 3.198 9.329 6.084 1.00 0.00 H new ATOM 0 HG22 ILE B 19 4.368 8.022 6.383 1.00 0.00 H new ATOM 0 HG23 ILE B 19 4.497 9.012 4.910 1.00 0.00 H new ATOM 0 HD11 ILE B 19 2.102 9.028 1.819 1.00 0.00 H new ATOM 0 HD12 ILE B 19 3.672 9.081 2.655 1.00 0.00 H new ATOM 0 HD13 ILE B 19 3.017 7.526 2.089 1.00 0.00 H new ATOM 312 N PHE B 20 4.061 4.801 5.918 1.00 0.00 N ATOM 313 CA PHE B 20 4.796 4.014 6.902 1.00 0.00 C ATOM 314 C PHE B 20 6.024 3.410 6.244 1.00 0.00 C ATOM 315 O PHE B 20 7.136 3.505 6.759 1.00 0.00 O ATOM 316 CB PHE B 20 3.910 2.891 7.450 1.00 0.00 C ATOM 317 CG PHE B 20 3.295 3.181 8.786 1.00 0.00 C ATOM 318 CD1 PHE B 20 2.796 4.439 9.085 1.00 0.00 C ATOM 319 CD2 PHE B 20 3.212 2.187 9.744 1.00 0.00 C ATOM 320 CE1 PHE B 20 2.227 4.696 10.317 1.00 0.00 C ATOM 321 CE2 PHE B 20 2.646 2.436 10.976 1.00 0.00 C ATOM 322 CZ PHE B 20 2.152 3.693 11.265 1.00 0.00 C ATOM 0 H PHE B 20 3.084 4.528 5.814 1.00 0.00 H new ATOM 0 HA PHE B 20 5.096 4.663 7.725 1.00 0.00 H new ATOM 0 HB2 PHE B 20 3.114 2.691 6.733 1.00 0.00 H new ATOM 0 HB3 PHE B 20 4.505 1.981 7.528 1.00 0.00 H new ATOM 0 HD1 PHE B 20 2.853 5.226 8.347 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.596 1.202 9.524 1.00 0.00 H new ATOM 0 HE1 PHE B 20 1.841 5.680 10.539 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.589 1.650 11.714 1.00 0.00 H new ATOM 0 HZ PHE B 20 1.708 3.892 12.229 1.00 0.00 H new ATOM 332 N THR B 21 5.800 2.814 5.085 1.00 0.00 N ATOM 333 CA THR B 21 6.864 2.206 4.311 1.00 0.00 C ATOM 334 C THR B 21 7.772 3.286 3.718 1.00 0.00 C ATOM 335 O THR B 21 8.982 3.106 3.599 1.00 0.00 O ATOM 336 CB THR B 21 6.283 1.329 3.185 1.00 0.00 C ATOM 337 OG1 THR B 21 5.294 0.439 3.722 1.00 0.00 O ATOM 338 CG2 THR B 21 7.380 0.521 2.514 1.00 0.00 C ATOM 0 H THR B 21 4.877 2.739 4.657 1.00 0.00 H new ATOM 0 HA THR B 21 7.453 1.574 4.975 1.00 0.00 H new ATOM 0 HB THR B 21 5.824 1.982 2.443 1.00 0.00 H new ATOM 0 HG1 THR B 21 4.470 0.937 3.905 1.00 0.00 H new ATOM 0 HG21 THR B 21 6.948 -0.091 1.722 1.00 0.00 H new ATOM 0 HG22 THR B 21 8.121 1.197 2.087 1.00 0.00 H new ATOM 0 HG23 THR B 21 7.859 -0.124 3.251 1.00 0.00 H new ATOM 346 N CYS B 22 7.165 4.413 3.355 1.00 0.00 N ATOM 347 CA CYS B 22 7.891 5.540 2.780 1.00 0.00 C ATOM 348 C CYS B 22 8.846 6.143 3.806 1.00 0.00 C ATOM 349 O CYS B 22 9.847 6.766 3.450 1.00 0.00 O ATOM 350 CB CYS B 22 6.918 6.630 2.313 1.00 0.00 C ATOM 351 SG CYS B 22 7.579 7.686 0.982 1.00 0.00 S ATOM 0 H CYS B 22 6.162 4.570 3.451 1.00 0.00 H new ATOM 0 HA CYS B 22 8.458 5.167 1.927 1.00 0.00 H new ATOM 0 HB2 CYS B 22 5.998 6.159 1.967 1.00 0.00 H new ATOM 0 HB3 CYS B 22 6.654 7.257 3.164 1.00 0.00 H new ATOM 356 N GLY B 23 8.501 5.988 5.079 1.00 0.00 N ATOM 357 CA GLY B 23 9.302 6.547 6.148 1.00 0.00 C ATOM 358 C GLY B 23 9.159 8.051 6.203 1.00 0.00 C ATOM 359 O GLY B 23 10.031 8.750 6.713 1.00 0.00 O ATOM 0 H GLY B 23 7.673 5.480 5.390 1.00 0.00 H new ATOM 0 HA2 GLY B 23 8.997 6.114 7.101 1.00 0.00 H new ATOM 0 HA3 GLY B 23 10.349 6.283 5.999 1.00 0.00 H new ATOM 363 N GLY B 24 8.040 8.537 5.665 1.00 0.00 N ATOM 364 CA GLY B 24 7.763 9.960 5.637 1.00 0.00 C ATOM 365 C GLY B 24 8.834 10.742 4.893 1.00 0.00 C ATOM 366 O GLY B 24 9.193 11.849 5.288 1.00 0.00 O ATOM 0 H GLY B 24 7.313 7.958 5.243 1.00 0.00 H new ATOM 0 HA2 GLY B 24 6.796 10.130 5.163 1.00 0.00 H new ATOM 0 HA3 GLY B 24 7.687 10.333 6.658 1.00 0.00 H new ATOM 370 N SER B 25 9.357 10.146 3.824 1.00 0.00 N ATOM 371 CA SER B 25 10.408 10.773 3.029 1.00 0.00 C ATOM 372 C SER B 25 9.880 11.966 2.231 1.00 0.00 C ATOM 373 O SER B 25 10.543 12.998 2.132 1.00 0.00 O ATOM 374 CB SER B 25 11.035 9.745 2.084 1.00 0.00 C ATOM 375 OG SER B 25 11.648 8.690 2.811 1.00 0.00 O ATOM 0 H SER B 25 9.069 9.227 3.488 1.00 0.00 H new ATOM 0 HA SER B 25 11.167 11.145 3.717 1.00 0.00 H new ATOM 0 HB2 SER B 25 10.269 9.339 1.424 1.00 0.00 H new ATOM 0 HB3 SER B 25 11.776 10.233 1.451 1.00 0.00 H new ATOM 0 HG SER B 25 10.977 8.011 3.030 1.00 0.00 H new ATOM 381 N ARG B 26 8.694 11.823 1.659 1.00 0.00 N ATOM 382 CA ARG B 26 8.102 12.901 0.875 1.00 0.00 C ATOM 383 C ARG B 26 6.839 13.416 1.548 1.00 0.00 C ATOM 384 O ARG B 26 6.519 14.603 1.467 1.00 0.00 O ATOM 385 CB ARG B 26 7.791 12.430 -0.549 1.00 0.00 C ATOM 386 CG ARG B 26 7.354 13.558 -1.472 1.00 0.00 C ATOM 387 CD ARG B 26 7.176 13.084 -2.907 1.00 0.00 C ATOM 388 NE ARG B 26 6.055 12.150 -3.063 1.00 0.00 N ATOM 389 CZ ARG B 26 4.767 12.480 -2.923 1.00 0.00 C ATOM 390 NH1 ARG B 26 4.416 13.718 -2.590 1.00 0.00 N ATOM 391 NH2 ARG B 26 3.831 11.558 -3.118 1.00 0.00 N ATOM 0 H ARG B 26 8.125 10.979 1.721 1.00 0.00 H new ATOM 0 HA ARG B 26 8.824 13.716 0.817 1.00 0.00 H new ATOM 0 HB2 ARG B 26 8.676 11.949 -0.967 1.00 0.00 H new ATOM 0 HB3 ARG B 26 7.006 11.675 -0.512 1.00 0.00 H new ATOM 0 HG2 ARG B 26 6.416 13.979 -1.110 1.00 0.00 H new ATOM 0 HG3 ARG B 26 8.095 14.357 -1.443 1.00 0.00 H new ATOM 0 HD2 ARG B 26 7.016 13.947 -3.553 1.00 0.00 H new ATOM 0 HD3 ARG B 26 8.094 12.601 -3.242 1.00 0.00 H new ATOM 0 HE ARG B 26 6.274 11.181 -3.294 1.00 0.00 H new ATOM 0 HH11 ARG B 26 5.133 14.428 -2.438 1.00 0.00 H new ATOM 0 HH12 ARG B 26 3.430 13.958 -2.486 1.00 0.00 H new ATOM 0 HH21 ARG B 26 4.097 10.607 -3.372 1.00 0.00 H new ATOM 0 HH22 ARG B 26 2.846 11.801 -3.013 1.00 0.00 H new ATOM 405 N TRP B 27 6.136 12.510 2.210 1.00 0.00 N ATOM 406 CA TRP B 27 4.910 12.824 2.914 1.00 0.00 C ATOM 407 C TRP B 27 4.526 11.616 3.746 1.00 0.00 C ATOM 408 O TRP B 27 5.229 10.583 3.612 1.00 0.00 O ATOM 409 CB TRP B 27 3.779 13.197 1.938 1.00 0.00 C ATOM 410 CG TRP B 27 3.339 12.080 1.031 1.00 0.00 C ATOM 411 CD1 TRP B 27 4.136 11.213 0.340 1.00 0.00 C ATOM 412 CD2 TRP B 27 1.989 11.718 0.715 1.00 0.00 C ATOM 413 NE1 TRP B 27 3.367 10.334 -0.380 1.00 0.00 N ATOM 414 CE2 TRP B 27 2.045 10.623 -0.167 1.00 0.00 C ATOM 415 CE3 TRP B 27 0.739 12.212 1.095 1.00 0.00 C ATOM 416 CZ2 TRP B 27 0.899 10.014 -0.673 1.00 0.00 C ATOM 417 CZ3 TRP B 27 -0.398 11.609 0.592 1.00 0.00 C ATOM 418 CH2 TRP B 27 -0.310 10.518 -0.284 1.00 0.00 C ATOM 419 OXT TRP B 27 3.551 11.698 4.517 1.00 0.00 O ATOM 0 H TRP B 27 6.406 11.528 2.272 1.00 0.00 H new ATOM 0 HA TRP B 27 5.069 13.691 3.556 1.00 0.00 H new ATOM 0 HB2 TRP B 27 2.919 13.540 2.513 1.00 0.00 H new ATOM 0 HB3 TRP B 27 4.108 14.036 1.325 1.00 0.00 H new ATOM 0 HD1 TRP B 27 5.216 11.218 0.358 1.00 0.00 H new ATOM 0 HE1 TRP B 27 3.722 9.587 -0.977 1.00 0.00 H new ATOM 0 HE3 TRP B 27 0.662 13.051 1.771 1.00 0.00 H new ATOM 0 HZ2 TRP B 27 0.964 9.174 -1.348 1.00 0.00 H new ATOM 0 HZ3 TRP B 27 -1.370 11.984 0.878 1.00 0.00 H new ATOM 0 HH2 TRP B 27 -1.217 10.067 -0.659 1.00 0.00 H new ATOM 445 N ASP A 5 -4.502 -3.740 -9.689 1.00 0.00 N ATOM 446 CA ASP A 5 -4.740 -4.766 -8.684 1.00 0.00 C ATOM 447 C ASP A 5 -3.894 -4.493 -7.444 1.00 0.00 C ATOM 448 O ASP A 5 -4.293 -4.803 -6.325 1.00 0.00 O ATOM 449 CB ASP A 5 -4.444 -6.158 -9.235 1.00 0.00 C ATOM 450 CG ASP A 5 -2.960 -6.435 -9.388 1.00 0.00 C ATOM 451 OD1 ASP A 5 -2.286 -5.674 -10.110 1.00 0.00 O ATOM 452 OD2 ASP A 5 -2.469 -7.416 -8.787 1.00 0.00 O ATOM 0 HA ASP A 5 -5.794 -4.733 -8.408 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.880 -6.905 -8.572 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.930 -6.269 -10.204 1.00 0.00 H new ATOM 457 N LEU A 6 -2.725 -3.909 -7.663 1.00 0.00 N ATOM 458 CA LEU A 6 -1.809 -3.584 -6.581 1.00 0.00 C ATOM 459 C LEU A 6 -2.338 -2.438 -5.715 1.00 0.00 C ATOM 460 O LEU A 6 -2.639 -2.627 -4.542 1.00 0.00 O ATOM 461 CB LEU A 6 -0.442 -3.211 -7.165 1.00 0.00 C ATOM 462 CG LEU A 6 0.570 -2.639 -6.168 1.00 0.00 C ATOM 463 CD1 LEU A 6 0.924 -3.667 -5.108 1.00 0.00 C ATOM 464 CD2 LEU A 6 1.818 -2.164 -6.897 1.00 0.00 C ATOM 0 H LEU A 6 -2.387 -3.649 -8.589 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.714 -4.462 -5.942 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.009 -4.099 -7.625 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.594 -2.481 -7.960 1.00 0.00 H new ATOM 0 HG LEU A 6 0.115 -1.784 -5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.644 -3.238 -4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.023 -3.956 -4.567 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.359 -4.546 -5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.529 -1.760 -6.176 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.273 -3.003 -7.424 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.548 -1.389 -7.614 1.00 0.00 H new ATOM 476 N GLN A 7 -2.420 -1.248 -6.293 1.00 0.00 N ATOM 477 CA GLN A 7 -2.876 -0.067 -5.561 1.00 0.00 C ATOM 478 C GLN A 7 -4.393 -0.052 -5.380 1.00 0.00 C ATOM 479 O GLN A 7 -4.901 -0.012 -4.261 1.00 0.00 O ATOM 480 CB GLN A 7 -2.433 1.195 -6.306 1.00 0.00 C ATOM 481 CG GLN A 7 -2.800 2.492 -5.603 1.00 0.00 C ATOM 482 CD GLN A 7 -2.471 3.728 -6.422 1.00 0.00 C ATOM 483 OE1 GLN A 7 -2.084 3.537 -7.675 1.00 0.00 O flip ATOM 484 NE2 GLN A 7 -2.582 4.849 -5.936 1.00 0.00 N flip ATOM 0 H GLN A 7 -2.177 -1.071 -7.268 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.428 -0.097 -4.568 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.352 1.162 -6.444 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.881 1.193 -7.300 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.866 2.487 -5.377 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.273 2.544 -4.650 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.883 4.957 -4.967 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.374 5.673 -6.501 1.00 0.00 H new ATOM 493 N THR A 8 -5.093 -0.057 -6.499 1.00 0.00 N ATOM 494 CA THR A 8 -6.549 -0.012 -6.524 1.00 0.00 C ATOM 495 C THR A 8 -7.200 -1.174 -5.766 1.00 0.00 C ATOM 496 O THR A 8 -8.067 -0.963 -4.918 1.00 0.00 O ATOM 497 CB THR A 8 -7.020 -0.023 -7.991 1.00 0.00 C ATOM 498 OG1 THR A 8 -6.446 1.090 -8.689 1.00 0.00 O ATOM 499 CG2 THR A 8 -8.530 0.017 -8.115 1.00 0.00 C ATOM 0 H THR A 8 -4.667 -0.093 -7.425 1.00 0.00 H new ATOM 0 HA THR A 8 -6.858 0.903 -6.018 1.00 0.00 H new ATOM 0 HB THR A 8 -6.684 -0.960 -8.435 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.745 1.080 -9.622 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.809 0.007 -9.169 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.959 -0.853 -7.618 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.910 0.926 -7.647 1.00 0.00 H new ATOM 507 N LEU A 9 -6.810 -2.396 -6.093 1.00 0.00 N ATOM 508 CA LEU A 9 -7.402 -3.568 -5.459 1.00 0.00 C ATOM 509 C LEU A 9 -6.598 -4.081 -4.266 1.00 0.00 C ATOM 510 O LEU A 9 -6.573 -5.282 -4.015 1.00 0.00 O ATOM 511 CB LEU A 9 -7.573 -4.688 -6.490 1.00 0.00 C ATOM 512 CG LEU A 9 -8.463 -4.343 -7.689 1.00 0.00 C ATOM 513 CD1 LEU A 9 -8.517 -5.509 -8.663 1.00 0.00 C ATOM 514 CD2 LEU A 9 -9.863 -3.971 -7.227 1.00 0.00 C ATOM 0 H LEU A 9 -6.092 -2.604 -6.788 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.373 -3.257 -5.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.588 -4.973 -6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.990 -5.561 -5.988 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.031 -3.483 -8.201 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.153 -5.248 -9.509 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.512 -5.731 -9.020 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.925 -6.385 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.480 -3.729 -8.093 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.304 -4.811 -6.690 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.810 -3.106 -6.566 1.00 0.00 H new ATOM 526 N CYS A 10 -5.969 -3.193 -3.506 1.00 0.00 N ATOM 527 CA CYS A 10 -5.217 -3.634 -2.334 1.00 0.00 C ATOM 528 C CYS A 10 -6.182 -4.125 -1.259 1.00 0.00 C ATOM 529 O CYS A 10 -5.916 -5.096 -0.551 1.00 0.00 O ATOM 530 CB CYS A 10 -4.327 -2.527 -1.764 1.00 0.00 C ATOM 531 SG CYS A 10 -3.434 -3.039 -0.258 1.00 0.00 S ATOM 0 H CYS A 10 -5.962 -2.187 -3.672 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.563 -4.447 -2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.606 -2.221 -2.522 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.940 -1.655 -1.538 1.00 0.00 H new ATOM 536 N CYS A 11 -7.311 -3.441 -1.152 1.00 0.00 N ATOM 537 CA CYS A 11 -8.336 -3.790 -0.178 1.00 0.00 C ATOM 538 C CYS A 11 -9.051 -5.075 -0.590 1.00 0.00 C ATOM 539 O CYS A 11 -9.513 -5.843 0.251 1.00 0.00 O ATOM 540 CB CYS A 11 -9.340 -2.636 -0.052 1.00 0.00 C ATOM 541 SG CYS A 11 -10.607 -2.860 1.239 1.00 0.00 S ATOM 0 H CYS A 11 -7.542 -2.635 -1.732 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.863 -3.960 0.789 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.791 -1.717 0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.839 -2.502 -1.011 1.00 0.00 H new ATOM 546 N THR A 12 -9.150 -5.290 -1.893 1.00 0.00 N ATOM 547 CA THR A 12 -9.824 -6.459 -2.432 1.00 0.00 C ATOM 548 C THR A 12 -8.913 -7.686 -2.497 1.00 0.00 C ATOM 549 O THR A 12 -9.295 -8.772 -2.068 1.00 0.00 O ATOM 550 CB THR A 12 -10.330 -6.164 -3.848 1.00 0.00 C ATOM 551 OG1 THR A 12 -10.826 -4.819 -3.909 1.00 0.00 O ATOM 552 CG2 THR A 12 -11.431 -7.136 -4.251 1.00 0.00 C ATOM 0 H THR A 12 -8.768 -4.663 -2.601 1.00 0.00 H new ATOM 0 HA THR A 12 -10.651 -6.680 -1.757 1.00 0.00 H new ATOM 0 HB THR A 12 -9.499 -6.284 -4.543 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.291 -4.680 -4.760 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.771 -6.903 -5.260 1.00 0.00 H new ATOM 0 HG22 THR A 12 -11.044 -8.155 -4.225 1.00 0.00 H new ATOM 0 HG23 THR A 12 -12.267 -7.047 -3.557 1.00 0.00 H new ATOM 560 N ASP A 13 -7.728 -7.514 -3.069 1.00 0.00 N ATOM 561 CA ASP A 13 -6.786 -8.615 -3.229 1.00 0.00 C ATOM 562 C ASP A 13 -5.618 -8.487 -2.255 1.00 0.00 C ATOM 563 O ASP A 13 -5.443 -9.329 -1.374 1.00 0.00 O ATOM 564 CB ASP A 13 -6.287 -8.645 -4.677 1.00 0.00 C ATOM 565 CG ASP A 13 -5.589 -9.939 -5.053 1.00 0.00 C ATOM 566 OD1 ASP A 13 -5.346 -10.780 -4.166 1.00 0.00 O ATOM 567 OD2 ASP A 13 -5.271 -10.104 -6.252 1.00 0.00 O ATOM 0 H ASP A 13 -7.396 -6.620 -3.431 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.295 -9.552 -3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.133 -8.490 -5.347 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.600 -7.813 -4.833 1.00 0.00 H new ATOM 572 N GLY A 14 -4.832 -7.428 -2.397 1.00 0.00 N ATOM 573 CA GLY A 14 -3.706 -7.225 -1.500 1.00 0.00 C ATOM 574 C GLY A 14 -2.541 -6.524 -2.173 1.00 0.00 C ATOM 575 O GLY A 14 -2.263 -6.763 -3.348 1.00 0.00 O ATOM 0 H GLY A 14 -4.951 -6.709 -3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.032 -6.637 -0.642 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.373 -8.190 -1.118 1.00 0.00 H new ATOM 579 N CYS A 15 -1.861 -5.657 -1.433 1.00 0.00 N ATOM 580 CA CYS A 15 -0.724 -4.923 -1.975 1.00 0.00 C ATOM 581 C CYS A 15 0.505 -5.075 -1.083 1.00 0.00 C ATOM 582 O CYS A 15 0.396 -5.146 0.144 1.00 0.00 O ATOM 583 CB CYS A 15 -1.077 -3.445 -2.149 1.00 0.00 C ATOM 584 SG CYS A 15 -1.493 -2.564 -0.610 1.00 0.00 S ATOM 0 H CYS A 15 -2.076 -5.445 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.486 -5.344 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.235 -2.940 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.922 -3.367 -2.834 1.00 0.00 H new ATOM 589 N SER A 16 1.671 -5.143 -1.712 1.00 0.00 N ATOM 590 CA SER A 16 2.930 -5.291 -1.000 1.00 0.00 C ATOM 591 C SER A 16 3.436 -3.947 -0.509 1.00 0.00 C ATOM 592 O SER A 16 3.333 -2.943 -1.211 1.00 0.00 O ATOM 593 CB SER A 16 3.967 -5.936 -1.916 1.00 0.00 C ATOM 594 OG SER A 16 5.282 -5.819 -1.407 1.00 0.00 O ATOM 0 H SER A 16 1.769 -5.097 -2.726 1.00 0.00 H new ATOM 0 HA SER A 16 2.764 -5.930 -0.133 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.724 -6.990 -2.050 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.918 -5.470 -2.900 1.00 0.00 H new ATOM 0 HG SER A 16 5.436 -6.515 -0.735 1.00 0.00 H new ATOM 600 N MET A 17 4.007 -3.937 0.685 1.00 0.00 N ATOM 601 CA MET A 17 4.551 -2.714 1.258 1.00 0.00 C ATOM 602 C MET A 17 5.739 -2.239 0.427 1.00 0.00 C ATOM 603 O MET A 17 5.964 -1.040 0.273 1.00 0.00 O ATOM 604 CB MET A 17 4.967 -2.931 2.718 1.00 0.00 C ATOM 605 CG MET A 17 3.825 -3.375 3.617 1.00 0.00 C ATOM 606 SD MET A 17 4.347 -3.672 5.317 1.00 0.00 S ATOM 607 CE MET A 17 5.546 -4.982 5.083 1.00 0.00 C ATOM 0 H MET A 17 4.106 -4.762 1.277 1.00 0.00 H new ATOM 0 HA MET A 17 3.777 -1.947 1.242 1.00 0.00 H new ATOM 0 HB2 MET A 17 5.759 -3.679 2.754 1.00 0.00 H new ATOM 0 HB3 MET A 17 5.387 -2.004 3.109 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.046 -2.613 3.609 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.384 -4.286 3.213 1.00 0.00 H new ATOM 0 HE1 MET A 17 5.667 -5.535 6.015 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.198 -5.659 4.302 1.00 0.00 H new ATOM 0 HE3 MET A 17 6.503 -4.551 4.789 1.00 0.00 H new ATOM 617 N THR A 18 6.474 -3.194 -0.134 1.00 0.00 N ATOM 618 CA THR A 18 7.622 -2.883 -0.974 1.00 0.00 C ATOM 619 C THR A 18 7.156 -2.178 -2.244 1.00 0.00 C ATOM 620 O THR A 18 7.762 -1.210 -2.703 1.00 0.00 O ATOM 621 CB THR A 18 8.394 -4.165 -1.337 1.00 0.00 C ATOM 622 OG1 THR A 18 8.634 -4.934 -0.148 1.00 0.00 O ATOM 623 CG2 THR A 18 9.720 -3.837 -2.008 1.00 0.00 C ATOM 0 H THR A 18 6.293 -4.191 -0.021 1.00 0.00 H new ATOM 0 HA THR A 18 8.290 -2.224 -0.420 1.00 0.00 H new ATOM 0 HB THR A 18 7.790 -4.742 -2.037 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.124 -5.751 -0.380 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.243 -4.762 -2.253 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.535 -3.272 -2.922 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.333 -3.242 -1.331 1.00 0.00 H new ATOM 631 N ASP A 19 6.053 -2.668 -2.784 1.00 0.00 N ATOM 632 CA ASP A 19 5.451 -2.107 -3.984 1.00 0.00 C ATOM 633 C ASP A 19 4.919 -0.711 -3.685 1.00 0.00 C ATOM 634 O ASP A 19 4.997 0.200 -4.512 1.00 0.00 O ATOM 635 CB ASP A 19 4.323 -3.024 -4.463 1.00 0.00 C ATOM 636 CG ASP A 19 4.837 -4.352 -4.987 1.00 0.00 C ATOM 637 OD1 ASP A 19 5.551 -5.056 -4.233 1.00 0.00 O ATOM 638 OD2 ASP A 19 4.512 -4.701 -6.136 1.00 0.00 O ATOM 0 H ASP A 19 5.548 -3.468 -2.403 1.00 0.00 H new ATOM 0 HA ASP A 19 6.200 -2.031 -4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.632 -3.205 -3.640 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.759 -2.521 -5.248 1.00 0.00 H new ATOM 643 N LEU A 20 4.389 -0.556 -2.477 1.00 0.00 N ATOM 644 CA LEU A 20 3.843 0.715 -2.011 1.00 0.00 C ATOM 645 C LEU A 20 4.916 1.798 -1.964 1.00 0.00 C ATOM 646 O LEU A 20 4.618 2.981 -2.117 1.00 0.00 O ATOM 647 CB LEU A 20 3.212 0.543 -0.628 1.00 0.00 C ATOM 648 CG LEU A 20 1.698 0.308 -0.614 1.00 0.00 C ATOM 649 CD1 LEU A 20 1.293 -0.735 -1.643 1.00 0.00 C ATOM 650 CD2 LEU A 20 1.251 -0.116 0.775 1.00 0.00 C ATOM 0 H LEU A 20 4.325 -1.309 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 20 3.077 1.030 -2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.696 -0.297 -0.130 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.429 1.433 -0.037 1.00 0.00 H new ATOM 0 HG LEU A 20 1.205 1.244 -0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.213 -0.880 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.582 -0.396 -2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.793 -1.678 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.174 -0.281 0.776 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.760 -1.039 1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.499 0.667 1.492 1.00 0.00 H new ATOM 662 N SER A 21 6.167 1.387 -1.757 1.00 0.00 N ATOM 663 CA SER A 21 7.282 2.325 -1.699 1.00 0.00 C ATOM 664 C SER A 21 7.349 3.157 -2.978 1.00 0.00 C ATOM 665 O SER A 21 7.591 4.363 -2.936 1.00 0.00 O ATOM 666 CB SER A 21 8.596 1.568 -1.497 1.00 0.00 C ATOM 667 OG SER A 21 8.497 0.656 -0.417 1.00 0.00 O ATOM 0 H SER A 21 6.431 0.410 -1.627 1.00 0.00 H new ATOM 0 HA SER A 21 7.126 2.997 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.854 1.030 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.402 2.276 -1.306 1.00 0.00 H new ATOM 0 HG SER A 21 9.349 0.183 -0.309 1.00 0.00 H new ATOM 673 N ALA A 22 7.110 2.501 -4.111 1.00 0.00 N ATOM 674 CA ALA A 22 7.123 3.168 -5.405 1.00 0.00 C ATOM 675 C ALA A 22 5.939 4.120 -5.541 1.00 0.00 C ATOM 676 O ALA A 22 6.046 5.175 -6.165 1.00 0.00 O ATOM 677 CB ALA A 22 7.112 2.142 -6.529 1.00 0.00 C ATOM 0 H ALA A 22 6.904 1.503 -4.156 1.00 0.00 H new ATOM 0 HA ALA A 22 8.039 3.755 -5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.122 2.655 -7.490 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.993 1.505 -6.449 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.213 1.530 -6.454 1.00 0.00 H new ATOM 683 N LEU A 23 4.814 3.737 -4.946 1.00 0.00 N ATOM 684 CA LEU A 23 3.599 4.549 -4.991 1.00 0.00 C ATOM 685 C LEU A 23 3.808 5.885 -4.289 1.00 0.00 C ATOM 686 O LEU A 23 3.272 6.910 -4.707 1.00 0.00 O ATOM 687 CB LEU A 23 2.432 3.797 -4.347 1.00 0.00 C ATOM 688 CG LEU A 23 2.023 2.501 -5.051 1.00 0.00 C ATOM 689 CD1 LEU A 23 0.890 1.823 -4.299 1.00 0.00 C ATOM 690 CD2 LEU A 23 1.616 2.775 -6.491 1.00 0.00 C ATOM 0 H LEU A 23 4.717 2.866 -4.424 1.00 0.00 H new ATOM 0 HA LEU A 23 3.363 4.744 -6.037 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.696 3.563 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.568 4.461 -4.312 1.00 0.00 H new ATOM 0 HG LEU A 23 2.883 1.831 -5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.611 0.903 -4.813 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.215 1.588 -3.286 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.029 2.491 -4.258 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.329 1.840 -6.972 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.772 3.464 -6.506 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.455 3.217 -7.028 1.00 0.00 H new ATOM 702 N CYS A 24 4.595 5.866 -3.220 1.00 0.00 N ATOM 703 CA CYS A 24 4.883 7.076 -2.461 1.00 0.00 C ATOM 704 C CYS A 24 5.661 8.073 -3.321 1.00 0.00 C ATOM 705 O CYS A 24 5.460 9.287 -3.223 1.00 0.00 O ATOM 706 CB CYS A 24 5.680 6.747 -1.200 1.00 0.00 C ATOM 707 SG CYS A 24 5.936 8.178 -0.099 1.00 0.00 S ATOM 0 H CYS A 24 5.045 5.025 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 24 3.934 7.525 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.162 5.963 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.651 6.344 -1.489 1.00 0.00 H new