USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -74:sc= -1.52! USER MOD Single : A 25 HIS : no HE2:sc= -7.34! C(o=-7.3!,f=-9.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 6 -4.121 -6.940 0.488 1.00 0.00 N ATOM 92 CA ILE A 6 -3.191 -7.526 -0.470 1.00 0.00 C ATOM 93 C ILE A 6 -1.818 -6.868 -0.377 1.00 0.00 C ATOM 94 O ILE A 6 -1.689 -5.654 -0.535 1.00 0.00 O ATOM 95 CB ILE A 6 -3.716 -7.394 -1.912 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.169 -7.867 -1.994 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.839 -8.186 -2.869 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.342 -9.339 -1.689 1.00 0.00 C ATOM 0 HA ILE A 6 -3.101 -8.583 -0.219 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.679 -6.344 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.772 -7.286 -1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.553 -7.663 -2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.223 -8.083 -3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.818 -7.806 -2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.846 -9.238 -2.583 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.396 -9.605 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.766 -9.929 -2.402 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.988 -9.545 -0.679 1.00 0.00 H new ATOM 110 N LEU A 7 -0.796 -7.678 -0.122 1.00 0.00 N ATOM 111 CA LEU A 7 0.570 -7.178 -0.010 1.00 0.00 C ATOM 112 C LEU A 7 0.981 -6.431 -1.275 1.00 0.00 C ATOM 113 O LEU A 7 0.656 -6.850 -2.387 1.00 0.00 O ATOM 114 CB LEU A 7 1.538 -8.333 0.250 1.00 0.00 C ATOM 115 CG LEU A 7 1.286 -9.109 1.544 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.191 -10.330 1.619 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.494 -8.211 2.756 1.00 0.00 C ATOM 0 H LEU A 7 -0.888 -8.685 0.011 1.00 0.00 H new ATOM 0 HA LEU A 7 0.609 -6.484 0.830 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.485 -9.027 -0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.554 -7.938 0.273 1.00 0.00 H new ATOM 0 HG LEU A 7 0.251 -9.449 1.545 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.998 -10.870 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.991 -10.984 0.770 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.233 -10.012 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.310 -8.781 3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.518 -7.839 2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.802 -7.370 2.709 1.00 0.00 H new ATOM 129 N LEU A 8 1.698 -5.326 -1.102 1.00 0.00 N ATOM 130 CA LEU A 8 2.149 -4.526 -2.236 1.00 0.00 C ATOM 131 C LEU A 8 3.335 -3.651 -1.845 1.00 0.00 C ATOM 132 O LEU A 8 3.215 -2.780 -0.984 1.00 0.00 O ATOM 133 CB LEU A 8 1.003 -3.657 -2.762 1.00 0.00 C ATOM 134 CG LEU A 8 0.840 -3.654 -4.285 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.394 -4.445 -4.693 1.00 0.00 C ATOM 136 CD2 LEU A 8 0.756 -2.228 -4.812 1.00 0.00 C ATOM 0 H LEU A 8 1.979 -4.964 -0.191 1.00 0.00 H new ATOM 0 HA LEU A 8 2.469 -5.205 -3.026 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.071 -4.000 -2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.161 -2.632 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 8 1.716 -4.132 -4.723 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.493 -4.431 -5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.295 -5.475 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.279 -3.996 -4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.640 -2.247 -5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.101 -1.725 -4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.668 -1.690 -4.554 1.00 0.00 H new ATOM 148 N GLU A 9 4.477 -3.893 -2.483 1.00 0.00 N ATOM 149 CA GLU A 9 5.691 -3.132 -2.203 1.00 0.00 C ATOM 150 C GLU A 9 5.919 -2.052 -3.257 1.00 0.00 C ATOM 151 O GLU A 9 5.909 -2.332 -4.457 1.00 0.00 O ATOM 152 CB GLU A 9 6.899 -4.069 -2.151 1.00 0.00 C ATOM 153 CG GLU A 9 7.155 -4.806 -3.456 1.00 0.00 C ATOM 154 CD GLU A 9 8.324 -5.766 -3.362 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.386 -5.361 -2.845 1.00 0.00 O ATOM 156 OE2 GLU A 9 8.178 -6.924 -3.807 1.00 0.00 O ATOM 0 H GLU A 9 4.587 -4.611 -3.199 1.00 0.00 H new ATOM 0 HA GLU A 9 5.568 -2.646 -1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.786 -3.491 -1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.748 -4.798 -1.355 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.259 -5.357 -3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.347 -4.081 -4.247 1.00 0.00 H new ATOM 163 N CYS A 10 6.117 -0.817 -2.804 1.00 0.00 N ATOM 164 CA CYS A 10 6.338 0.302 -3.714 1.00 0.00 C ATOM 165 C CYS A 10 7.098 1.429 -3.020 1.00 0.00 C ATOM 166 O CYS A 10 7.228 1.443 -1.795 1.00 0.00 O ATOM 167 CB CYS A 10 5.002 0.828 -4.253 1.00 0.00 C ATOM 168 SG CYS A 10 3.531 -0.001 -3.562 1.00 0.00 S ATOM 0 H CYS A 10 6.129 -0.567 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 10 6.940 -0.059 -4.548 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.935 1.895 -4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.992 0.715 -5.337 1.00 0.00 H new ATOM 173 N LYS A 11 7.593 2.376 -3.812 1.00 0.00 N ATOM 174 CA LYS A 11 8.334 3.513 -3.277 1.00 0.00 C ATOM 175 C LYS A 11 7.390 4.665 -2.949 1.00 0.00 C ATOM 176 O LYS A 11 7.198 5.012 -1.784 1.00 0.00 O ATOM 177 CB LYS A 11 9.394 3.977 -4.279 1.00 0.00 C ATOM 178 CG LYS A 11 10.575 3.027 -4.401 1.00 0.00 C ATOM 179 CD LYS A 11 11.385 3.304 -5.657 1.00 0.00 C ATOM 180 CE LYS A 11 12.634 4.112 -5.346 1.00 0.00 C ATOM 181 NZ LYS A 11 12.417 5.571 -5.551 1.00 0.00 N ATOM 0 H LYS A 11 7.494 2.378 -4.827 1.00 0.00 H new ATOM 0 HA LYS A 11 8.829 3.195 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.930 4.093 -5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.759 4.960 -3.980 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.215 3.126 -3.525 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.215 1.998 -4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.667 2.361 -6.125 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.770 3.845 -6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.936 3.931 -4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.453 3.774 -5.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.292 6.087 -5.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.154 5.747 -6.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.653 5.900 -4.926 1.00 0.00 H new ATOM 195 N LYS A 12 6.797 5.248 -3.986 1.00 0.00 N ATOM 196 CA LYS A 12 5.866 6.355 -3.809 1.00 0.00 C ATOM 197 C LYS A 12 4.520 5.844 -3.306 1.00 0.00 C ATOM 198 O LYS A 12 3.923 4.951 -3.906 1.00 0.00 O ATOM 199 CB LYS A 12 5.680 7.110 -5.127 1.00 0.00 C ATOM 200 CG LYS A 12 4.831 8.363 -4.995 1.00 0.00 C ATOM 201 CD LYS A 12 5.297 9.457 -5.942 1.00 0.00 C ATOM 202 CE LYS A 12 4.441 9.513 -7.196 1.00 0.00 C ATOM 203 NZ LYS A 12 5.262 9.723 -8.420 1.00 0.00 N ATOM 0 H LYS A 12 6.945 4.972 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 12 6.281 7.038 -3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.659 7.384 -5.520 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.219 6.444 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.789 8.121 -5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.875 8.727 -3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.261 10.420 -5.433 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.337 9.282 -6.218 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.877 8.585 -7.292 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.714 10.320 -7.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.641 9.755 -9.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.781 10.621 -8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.939 8.940 -8.523 1.00 0.00 H new ATOM 217 N ASP A 13 4.053 6.405 -2.196 1.00 0.00 N ATOM 218 CA ASP A 13 2.783 5.990 -1.609 1.00 0.00 C ATOM 219 C ASP A 13 1.655 6.043 -2.633 1.00 0.00 C ATOM 220 O ASP A 13 0.748 5.211 -2.612 1.00 0.00 O ATOM 221 CB ASP A 13 2.434 6.853 -0.395 1.00 0.00 C ATOM 222 CG ASP A 13 3.569 6.929 0.609 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.649 6.368 0.330 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.375 7.551 1.676 1.00 0.00 O ATOM 0 H ASP A 13 4.533 7.146 -1.685 1.00 0.00 H new ATOM 0 HA ASP A 13 2.897 4.957 -1.281 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.181 7.859 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.548 6.447 0.093 1.00 0.00 H new ATOM 229 N SER A 14 1.723 7.020 -3.527 1.00 0.00 N ATOM 230 CA SER A 14 0.715 7.182 -4.567 1.00 0.00 C ATOM 231 C SER A 14 0.526 5.888 -5.355 1.00 0.00 C ATOM 232 O SER A 14 -0.576 5.581 -5.809 1.00 0.00 O ATOM 233 CB SER A 14 1.111 8.318 -5.514 1.00 0.00 C ATOM 234 OG SER A 14 -0.005 9.136 -5.824 1.00 0.00 O ATOM 0 H SER A 14 2.469 7.715 -3.553 1.00 0.00 H new ATOM 0 HA SER A 14 -0.231 7.430 -4.085 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.893 8.923 -5.055 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.527 7.902 -6.432 1.00 0.00 H new ATOM 0 HG SER A 14 0.274 9.855 -6.429 1.00 0.00 H new ATOM 239 N ASP A 15 1.613 5.141 -5.525 1.00 0.00 N ATOM 240 CA ASP A 15 1.578 3.887 -6.269 1.00 0.00 C ATOM 241 C ASP A 15 0.504 2.940 -5.736 1.00 0.00 C ATOM 242 O ASP A 15 -0.092 2.179 -6.498 1.00 0.00 O ATOM 243 CB ASP A 15 2.945 3.203 -6.220 1.00 0.00 C ATOM 244 CG ASP A 15 3.277 2.482 -7.512 1.00 0.00 C ATOM 245 OD1 ASP A 15 2.747 2.882 -8.570 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.068 1.515 -7.467 1.00 0.00 O ATOM 0 H ASP A 15 2.532 5.384 -5.156 1.00 0.00 H new ATOM 0 HA ASP A 15 1.329 4.127 -7.303 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.714 3.948 -6.015 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.963 2.491 -5.395 1.00 0.00 H new ATOM 251 N CYS A 16 0.277 2.972 -4.423 1.00 0.00 N ATOM 252 CA CYS A 16 -0.710 2.094 -3.795 1.00 0.00 C ATOM 253 C CYS A 16 -2.018 2.071 -4.571 1.00 0.00 C ATOM 254 O CYS A 16 -2.235 2.869 -5.483 1.00 0.00 O ATOM 255 CB CYS A 16 -0.978 2.513 -2.345 1.00 0.00 C ATOM 256 SG CYS A 16 -1.445 1.139 -1.237 1.00 0.00 S ATOM 0 H CYS A 16 0.761 3.594 -3.776 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.289 1.089 -3.802 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.085 2.996 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.774 3.258 -2.336 1.00 0.00 H new ATOM 261 N LEU A 17 -2.883 1.145 -4.193 1.00 0.00 N ATOM 262 CA LEU A 17 -4.180 0.993 -4.837 1.00 0.00 C ATOM 263 C LEU A 17 -5.287 1.540 -3.947 1.00 0.00 C ATOM 264 O LEU A 17 -5.105 1.694 -2.739 1.00 0.00 O ATOM 265 CB LEU A 17 -4.447 -0.480 -5.156 1.00 0.00 C ATOM 266 CG LEU A 17 -4.519 -1.402 -3.939 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.960 -1.573 -3.483 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.896 -2.754 -4.256 1.00 0.00 C ATOM 0 H LEU A 17 -2.710 0.482 -3.438 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.168 1.560 -5.768 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.386 -0.553 -5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.661 -0.841 -5.820 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.954 -0.944 -3.127 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.991 -2.233 -2.616 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.375 -0.601 -3.215 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.548 -2.008 -4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.956 -3.397 -3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.434 -3.218 -5.083 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.851 -2.617 -4.534 1.00 0.00 H new ATOM 280 N ALA A 18 -6.434 1.840 -4.547 1.00 0.00 N ATOM 281 CA ALA A 18 -7.563 2.376 -3.797 1.00 0.00 C ATOM 282 C ALA A 18 -7.118 3.557 -2.932 1.00 0.00 C ATOM 283 O ALA A 18 -6.208 4.297 -3.310 1.00 0.00 O ATOM 284 CB ALA A 18 -8.191 1.278 -2.947 1.00 0.00 C ATOM 0 H ALA A 18 -6.606 1.722 -5.545 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.315 2.740 -4.497 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.034 1.687 -2.390 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.540 0.472 -3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.449 0.889 -2.250 1.00 0.00 H new ATOM 290 N GLU A 19 -7.751 3.734 -1.777 1.00 0.00 N ATOM 291 CA GLU A 19 -7.398 4.827 -0.882 1.00 0.00 C ATOM 292 C GLU A 19 -6.414 4.359 0.190 1.00 0.00 C ATOM 293 O GLU A 19 -6.692 4.458 1.385 1.00 0.00 O ATOM 294 CB GLU A 19 -8.658 5.400 -0.227 1.00 0.00 C ATOM 295 CG GLU A 19 -8.642 6.915 -0.099 1.00 0.00 C ATOM 296 CD GLU A 19 -9.328 7.606 -1.261 1.00 0.00 C ATOM 297 OE1 GLU A 19 -8.648 7.883 -2.272 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.544 7.871 -1.161 1.00 0.00 O ATOM 0 H GLU A 19 -8.507 3.137 -1.441 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.916 5.608 -1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.529 5.102 -0.811 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.774 4.961 0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.133 7.202 0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.610 7.260 -0.034 1.00 0.00 H new ATOM 305 N CYS A 20 -5.258 3.854 -0.241 1.00 0.00 N ATOM 306 CA CYS A 20 -4.242 3.385 0.688 1.00 0.00 C ATOM 307 C CYS A 20 -2.889 3.974 0.320 1.00 0.00 C ATOM 308 O CYS A 20 -2.797 4.834 -0.555 1.00 0.00 O ATOM 309 CB CYS A 20 -4.177 1.857 0.683 1.00 0.00 C ATOM 310 SG CYS A 20 -5.119 1.073 2.030 1.00 0.00 S ATOM 0 H CYS A 20 -5.007 3.761 -1.225 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.507 3.714 1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.554 1.490 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.134 1.547 0.754 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.483 1.229 3.153 1.00 0.00 H new ATOM 315 N VAL A 21 -1.839 3.519 0.990 1.00 0.00 N ATOM 316 CA VAL A 21 -0.503 4.024 0.716 1.00 0.00 C ATOM 317 C VAL A 21 0.509 2.895 0.561 1.00 0.00 C ATOM 318 O VAL A 21 0.297 1.776 1.027 1.00 0.00 O ATOM 319 CB VAL A 21 -0.027 4.988 1.822 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.013 6.135 1.989 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.166 4.249 3.138 1.00 0.00 C ATOM 0 H VAL A 21 -1.886 2.808 1.720 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.566 4.567 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 21 0.936 5.402 1.523 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.662 6.806 2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.094 6.685 1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.990 5.738 2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.502 4.949 3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.779 3.801 3.446 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.914 3.466 3.009 1.00 0.00 H new ATOM 331 N CYS A 22 1.614 3.219 -0.093 1.00 0.00 N ATOM 332 CA CYS A 22 2.698 2.269 -0.328 1.00 0.00 C ATOM 333 C CYS A 22 3.809 2.489 0.693 1.00 0.00 C ATOM 334 O CYS A 22 4.191 3.627 0.971 1.00 0.00 O ATOM 335 CB CYS A 22 3.250 2.434 -1.752 1.00 0.00 C ATOM 336 SG CYS A 22 2.315 1.528 -3.024 1.00 0.00 S ATOM 0 H CYS A 22 1.787 4.148 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 22 2.310 1.256 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.256 3.494 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.286 2.097 -1.769 1.00 0.00 H new ATOM 341 N LEU A 23 4.314 1.402 1.264 1.00 0.00 N ATOM 342 CA LEU A 23 5.367 1.491 2.269 1.00 0.00 C ATOM 343 C LEU A 23 6.738 1.207 1.664 1.00 0.00 C ATOM 344 O LEU A 23 6.880 0.362 0.780 1.00 0.00 O ATOM 345 CB LEU A 23 5.085 0.521 3.417 1.00 0.00 C ATOM 346 CG LEU A 23 3.719 0.697 4.085 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.261 -0.607 4.720 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.774 1.805 5.125 1.00 0.00 C ATOM 0 H LEU A 23 4.013 0.451 1.049 1.00 0.00 H new ATOM 0 HA LEU A 23 5.376 2.510 2.656 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.160 -0.499 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.861 0.639 4.173 1.00 0.00 H new ATOM 0 HG LEU A 23 2.996 0.978 3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.288 -0.461 5.190 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.182 -1.377 3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.984 -0.919 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.794 1.917 5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.511 1.552 5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.056 2.742 4.644 1.00 0.00 H new ATOM 360 N GLU A 24 7.742 1.933 2.150 1.00 0.00 N ATOM 361 CA GLU A 24 9.111 1.786 1.665 1.00 0.00 C ATOM 362 C GLU A 24 9.609 0.350 1.801 1.00 0.00 C ATOM 363 O GLU A 24 10.195 -0.198 0.868 1.00 0.00 O ATOM 364 CB GLU A 24 10.043 2.732 2.424 1.00 0.00 C ATOM 365 CG GLU A 24 9.875 2.672 3.934 1.00 0.00 C ATOM 366 CD GLU A 24 9.823 4.047 4.571 1.00 0.00 C ATOM 367 OE1 GLU A 24 8.717 4.621 4.652 1.00 0.00 O ATOM 368 OE2 GLU A 24 10.887 4.550 4.988 1.00 0.00 O ATOM 0 H GLU A 24 7.631 2.633 2.884 1.00 0.00 H new ATOM 0 HA GLU A 24 9.113 2.042 0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.076 2.490 2.172 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.863 3.753 2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.960 2.130 4.173 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.701 2.107 4.365 1.00 0.00 H new ATOM 375 N HIS A 25 9.379 -0.260 2.963 1.00 0.00 N ATOM 376 CA HIS A 25 9.822 -1.632 3.192 1.00 0.00 C ATOM 377 C HIS A 25 9.227 -2.573 2.150 1.00 0.00 C ATOM 378 O HIS A 25 9.773 -3.643 1.883 1.00 0.00 O ATOM 379 CB HIS A 25 9.459 -2.099 4.605 1.00 0.00 C ATOM 380 CG HIS A 25 8.030 -1.867 4.984 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.633 -0.857 5.835 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.903 -2.534 4.643 1.00 0.00 C ATOM 383 CE1 HIS A 25 6.324 -0.915 6.003 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.856 -1.924 5.291 1.00 0.00 N ATOM 0 H HIS A 25 8.894 0.169 3.751 1.00 0.00 H new ATOM 0 HA HIS A 25 10.908 -1.653 3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.677 -3.164 4.690 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.100 -1.585 5.321 1.00 0.00 H new ATOM 0 HD1 HIS A 25 8.253 -0.172 6.267 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.838 -3.387 3.984 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.736 -0.250 6.618 1.00 0.00 H new ATOM 393 N GLY A 26 8.116 -2.157 1.549 1.00 0.00 N ATOM 394 CA GLY A 26 7.482 -2.966 0.528 1.00 0.00 C ATOM 395 C GLY A 26 6.152 -3.548 0.963 1.00 0.00 C ATOM 396 O GLY A 26 6.009 -4.765 1.061 1.00 0.00 O ATOM 0 H GLY A 26 7.645 -1.275 1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.330 -2.359 -0.364 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.153 -3.779 0.250 1.00 0.00 H new ATOM 400 N TYR A 27 5.174 -2.679 1.208 1.00 0.00 N ATOM 401 CA TYR A 27 3.843 -3.117 1.622 1.00 0.00 C ATOM 402 C TYR A 27 2.843 -1.967 1.556 1.00 0.00 C ATOM 403 O TYR A 27 3.175 -0.823 1.870 1.00 0.00 O ATOM 404 CB TYR A 27 3.882 -3.683 3.043 1.00 0.00 C ATOM 405 CG TYR A 27 4.369 -5.112 3.125 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.922 -6.074 2.227 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.277 -5.499 4.103 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.368 -7.380 2.302 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.728 -6.802 4.183 1.00 0.00 C ATOM 410 CZ TYR A 27 5.270 -7.739 3.280 1.00 0.00 C ATOM 411 OH TYR A 27 5.717 -9.039 3.358 1.00 0.00 O ATOM 0 H TYR A 27 5.278 -1.668 1.127 1.00 0.00 H new ATOM 0 HA TYR A 27 3.522 -3.899 0.934 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.529 -3.054 3.655 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.882 -3.626 3.473 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.215 -5.797 1.459 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.636 -4.768 4.813 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.011 -8.116 1.597 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.435 -7.086 4.948 1.00 0.00 H new ATOM 0 HH TYR A 27 6.349 -9.123 4.102 1.00 0.00 H new ATOM 421 N CYS A 28 1.616 -2.277 1.146 1.00 0.00 N ATOM 422 CA CYS A 28 0.565 -1.269 1.042 1.00 0.00 C ATOM 423 C CYS A 28 -0.348 -1.313 2.265 1.00 0.00 C ATOM 424 O CYS A 28 -0.976 -2.333 2.547 1.00 0.00 O ATOM 425 CB CYS A 28 -0.266 -1.488 -0.227 1.00 0.00 C ATOM 426 SG CYS A 28 0.015 -0.246 -1.530 1.00 0.00 S ATOM 0 H CYS A 28 1.325 -3.218 0.880 1.00 0.00 H new ATOM 0 HA CYS A 28 1.042 -0.290 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.041 -2.476 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.323 -1.485 0.040 1.00 0.00 H new ATOM 431 N GLY A 29 -0.413 -0.198 2.988 1.00 0.00 N ATOM 432 CA GLY A 29 -1.249 -0.130 4.171 1.00 0.00 C ATOM 433 C GLY A 29 -2.549 0.608 3.922 1.00 0.00 C ATOM 434 O GLY A 29 -3.599 0.144 4.413 1.00 0.00 O ATOM 435 OXT GLY A 29 -2.518 1.650 3.234 1.00 0.00 O ATOM 0 H GLY A 29 0.099 0.658 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.469 -1.141 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.701 0.367 4.971 1.00 0.00 H new