USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 8 CYS SG : rot 110:sc= -1.54! USER MOD Set 1.2: A 11 CYS SG : rot -52:sc= 0.246 USER MOD Set 1.3: A 13 SER OG : rot -105:sc= 1.01 USER MOD Set 1.4: A 27 CYS SG : rot 127:sc= 1.04 USER MOD Set 1.5: A 30 CYS SG : rot -44:sc= -0.158 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 7 0.402 -8.785 -6.429 1.00 0.00 N ATOM 112 CA VAL A 7 1.771 -9.273 -6.332 1.00 0.00 C ATOM 113 C VAL A 7 2.749 -8.095 -6.265 1.00 0.00 C ATOM 114 O VAL A 7 2.342 -6.941 -6.404 1.00 0.00 O ATOM 115 CB VAL A 7 2.079 -10.243 -7.492 1.00 0.00 C ATOM 116 CG1 VAL A 7 1.112 -11.419 -7.545 1.00 0.00 C ATOM 117 CG2 VAL A 7 2.129 -9.521 -8.829 1.00 0.00 C ATOM 0 HA VAL A 7 1.893 -9.839 -5.409 1.00 0.00 H new ATOM 0 HB VAL A 7 3.069 -10.653 -7.291 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.375 -12.069 -8.380 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.172 -11.982 -6.614 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.096 -11.049 -7.680 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.348 -10.237 -9.621 1.00 0.00 H new ATOM 0 HG22 VAL A 7 1.166 -9.048 -9.023 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.908 -8.759 -8.802 1.00 0.00 H new ATOM 127 N CYS A 8 4.031 -8.427 -6.390 1.00 0.00 N ATOM 128 CA CYS A 8 5.059 -7.467 -6.755 1.00 0.00 C ATOM 129 C CYS A 8 5.262 -7.502 -8.293 1.00 0.00 C ATOM 130 O CYS A 8 6.013 -8.348 -8.811 1.00 0.00 O ATOM 131 CB CYS A 8 6.369 -7.753 -6.035 1.00 0.00 C ATOM 132 SG CYS A 8 7.616 -6.448 -6.166 1.00 0.00 S ATOM 0 H CYS A 8 4.383 -9.372 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 8 4.734 -6.472 -6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.156 -7.926 -4.980 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.789 -8.677 -6.431 1.00 0.00 H new ATOM 0 HG CYS A 8 7.761 -5.869 -5.011 1.00 0.00 H new ATOM 137 N PRO A 9 4.931 -6.346 -8.915 1.00 0.00 N ATOM 138 CA PRO A 9 5.294 -6.061 -10.324 1.00 0.00 C ATOM 139 C PRO A 9 6.800 -6.015 -10.574 1.00 0.00 C ATOM 140 O PRO A 9 7.241 -5.918 -11.720 1.00 0.00 O ATOM 141 CB PRO A 9 4.592 -4.760 -10.694 1.00 0.00 C ATOM 142 CG PRO A 9 3.570 -4.457 -9.638 1.00 0.00 C ATOM 143 CD PRO A 9 3.926 -5.340 -8.452 1.00 0.00 C ATOM 0 HA PRO A 9 4.963 -6.877 -10.966 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.314 -3.947 -10.767 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.114 -4.851 -11.669 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.594 -3.403 -9.362 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.563 -4.670 -9.996 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.333 -4.740 -7.638 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.037 -5.838 -8.066 1.00 0.00 H new ATOM 151 N ALA A 10 7.545 -5.823 -9.489 1.00 0.00 N ATOM 152 CA ALA A 10 8.974 -5.564 -9.569 1.00 0.00 C ATOM 153 C ALA A 10 9.751 -6.870 -9.673 1.00 0.00 C ATOM 154 O ALA A 10 10.195 -7.254 -10.756 1.00 0.00 O ATOM 155 CB ALA A 10 9.440 -4.729 -8.383 1.00 0.00 C ATOM 0 H ALA A 10 7.176 -5.843 -8.538 1.00 0.00 H new ATOM 0 HA ALA A 10 9.171 -4.988 -10.473 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.512 -4.548 -8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.910 -3.776 -8.378 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.232 -5.265 -7.457 1.00 0.00 H new ATOM 161 N CYS A 11 9.735 -7.640 -8.583 1.00 0.00 N ATOM 162 CA CYS A 11 10.612 -8.801 -8.477 1.00 0.00 C ATOM 163 C CYS A 11 9.917 -10.075 -8.944 1.00 0.00 C ATOM 164 O CYS A 11 10.510 -11.157 -8.914 1.00 0.00 O ATOM 165 CB CYS A 11 11.231 -8.929 -7.098 1.00 0.00 C ATOM 166 SG CYS A 11 10.088 -9.207 -5.729 1.00 0.00 S ATOM 0 H CYS A 11 9.133 -7.482 -7.775 1.00 0.00 H new ATOM 0 HA CYS A 11 11.447 -8.641 -9.159 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.946 -9.752 -7.119 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.797 -8.021 -6.892 1.00 0.00 H new ATOM 0 HG CYS A 11 9.155 -8.302 -5.752 1.00 0.00 H new ATOM 171 N GLU A 12 8.604 -9.982 -9.122 1.00 0.00 N ATOM 172 CA GLU A 12 7.736 -11.150 -9.204 1.00 0.00 C ATOM 173 C GLU A 12 7.836 -11.973 -7.921 1.00 0.00 C ATOM 174 O GLU A 12 7.941 -13.200 -7.957 1.00 0.00 O ATOM 175 CB GLU A 12 8.119 -11.945 -10.441 1.00 0.00 C ATOM 176 CG GLU A 12 7.007 -12.719 -11.099 1.00 0.00 C ATOM 177 CD GLU A 12 5.997 -13.384 -10.206 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.085 -12.795 -9.652 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.114 -14.628 -10.213 1.00 0.00 O ATOM 0 H GLU A 12 8.111 -9.094 -9.214 1.00 0.00 H new ATOM 0 HA GLU A 12 6.692 -10.852 -9.298 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.540 -11.257 -11.175 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.910 -12.644 -10.169 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.472 -12.040 -11.763 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.458 -13.488 -11.726 1.00 0.00 H new ATOM 186 N SER A 13 7.597 -11.305 -6.792 1.00 0.00 N ATOM 187 CA SER A 13 7.220 -11.991 -5.557 1.00 0.00 C ATOM 188 C SER A 13 5.710 -11.927 -5.364 1.00 0.00 C ATOM 189 O SER A 13 4.973 -11.507 -6.253 1.00 0.00 O ATOM 190 CB SER A 13 7.959 -11.428 -4.353 1.00 0.00 C ATOM 191 OG SER A 13 7.561 -10.098 -4.073 1.00 0.00 O ATOM 0 H SER A 13 7.658 -10.290 -6.708 1.00 0.00 H new ATOM 0 HA SER A 13 7.513 -13.037 -5.645 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.770 -12.056 -3.483 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.033 -11.456 -4.539 1.00 0.00 H new ATOM 0 HG SER A 13 8.266 -9.479 -4.356 1.00 0.00 H new ATOM 197 N ALA A 14 5.265 -12.373 -4.193 1.00 0.00 N ATOM 198 CA ALA A 14 3.841 -12.568 -3.939 1.00 0.00 C ATOM 199 C ALA A 14 3.455 -12.142 -2.523 1.00 0.00 C ATOM 200 O ALA A 14 2.282 -12.216 -2.148 1.00 0.00 O ATOM 201 CB ALA A 14 3.473 -14.029 -4.175 1.00 0.00 C ATOM 0 H ALA A 14 5.870 -12.606 -3.405 1.00 0.00 H new ATOM 0 HA ALA A 14 3.284 -11.937 -4.631 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.409 -14.172 -3.985 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.696 -14.298 -5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.050 -14.663 -3.502 1.00 0.00 H new ATOM 207 N GLU A 15 4.461 -11.838 -1.717 1.00 0.00 N ATOM 208 CA GLU A 15 4.289 -11.761 -0.268 1.00 0.00 C ATOM 209 C GLU A 15 4.462 -10.314 0.199 1.00 0.00 C ATOM 210 O GLU A 15 4.996 -10.067 1.282 1.00 0.00 O ATOM 211 CB GLU A 15 5.307 -12.692 0.372 1.00 0.00 C ATOM 212 CG GLU A 15 4.956 -14.157 0.361 1.00 0.00 C ATOM 213 CD GLU A 15 5.586 -15.016 -0.700 1.00 0.00 C ATOM 214 OE1 GLU A 15 6.112 -14.576 -1.707 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.648 -16.215 -0.355 1.00 0.00 O ATOM 0 H GLU A 15 5.408 -11.640 -2.039 1.00 0.00 H new ATOM 0 HA GLU A 15 3.287 -12.073 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.261 -12.563 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.455 -12.381 1.406 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.222 -14.574 1.332 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.874 -14.242 0.264 1.00 0.00 H new ATOM 222 N LEU A 16 3.696 -9.431 -0.441 1.00 0.00 N ATOM 223 CA LEU A 16 3.659 -8.028 -0.061 1.00 0.00 C ATOM 224 C LEU A 16 3.173 -7.875 1.377 1.00 0.00 C ATOM 225 O LEU A 16 2.823 -8.853 2.034 1.00 0.00 O ATOM 226 CB LEU A 16 2.794 -7.280 -1.089 1.00 0.00 C ATOM 227 CG LEU A 16 3.041 -7.596 -2.555 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.155 -6.746 -3.454 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.511 -7.335 -2.868 1.00 0.00 C ATOM 0 H LEU A 16 3.092 -9.669 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 16 4.656 -7.587 -0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.747 -7.490 -0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.942 -6.210 -0.943 1.00 0.00 H new ATOM 0 HG LEU A 16 2.797 -8.642 -2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.352 -6.992 -4.497 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.108 -6.945 -3.226 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.369 -5.691 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.705 -7.557 -3.917 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.745 -6.289 -2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.135 -7.972 -2.241 1.00 0.00 H new ATOM 241 N ILE A 17 3.270 -6.650 1.884 1.00 0.00 N ATOM 242 CA ILE A 17 3.099 -6.389 3.306 1.00 0.00 C ATOM 243 C ILE A 17 2.773 -4.918 3.541 1.00 0.00 C ATOM 244 O ILE A 17 2.619 -4.146 2.597 1.00 0.00 O ATOM 245 CB ILE A 17 4.384 -6.836 4.100 1.00 0.00 C ATOM 246 CG1 ILE A 17 5.644 -6.319 3.357 1.00 0.00 C ATOM 247 CG2 ILE A 17 4.435 -8.359 4.343 1.00 0.00 C ATOM 248 CD1 ILE A 17 6.982 -6.636 4.068 1.00 0.00 C ATOM 0 H ILE A 17 3.467 -5.819 1.326 1.00 0.00 H new ATOM 0 HA ILE A 17 2.259 -6.975 3.678 1.00 0.00 H new ATOM 0 HB ILE A 17 4.349 -6.390 5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.666 -6.754 2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.560 -5.239 3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.342 -8.609 4.894 1.00 0.00 H new ATOM 0 HG22 ILE A 17 3.563 -8.665 4.921 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.437 -8.880 3.386 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.809 -6.239 3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.986 -6.177 5.057 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.094 -7.716 4.169 1.00 0.00 H new ATOM 260 N TYR A 18 2.579 -4.570 4.809 1.00 0.00 N ATOM 261 CA TYR A 18 2.052 -3.265 5.178 1.00 0.00 C ATOM 262 C TYR A 18 2.906 -2.637 6.276 1.00 0.00 C ATOM 263 O TYR A 18 3.660 -3.329 6.958 1.00 0.00 O ATOM 264 CB TYR A 18 0.577 -3.368 5.621 1.00 0.00 C ATOM 265 CG TYR A 18 -0.172 -2.055 5.600 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.104 -1.044 6.525 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.265 -1.881 4.747 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.595 0.162 6.507 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.970 -0.682 4.713 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.631 0.338 5.592 1.00 0.00 C ATOM 271 OH TYR A 18 -2.324 1.514 5.507 1.00 0.00 O ATOM 0 H TYR A 18 2.781 -5.180 5.602 1.00 0.00 H new ATOM 0 HA TYR A 18 2.091 -2.621 4.300 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.063 -4.076 4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.541 -3.777 6.631 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.873 -1.200 7.267 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.568 -2.692 4.102 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.336 0.952 7.196 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.776 -0.545 4.007 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.007 1.441 4.808 1.00 0.00 H new ATOM 281 N ASP A 19 2.910 -1.308 6.303 1.00 0.00 N ATOM 282 CA ASP A 19 3.803 -0.554 7.165 1.00 0.00 C ATOM 283 C ASP A 19 3.082 0.706 7.687 1.00 0.00 C ATOM 284 O ASP A 19 3.049 1.754 7.027 1.00 0.00 O ATOM 285 CB ASP A 19 5.138 -0.257 6.494 1.00 0.00 C ATOM 286 CG ASP A 19 6.287 -0.116 7.474 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.028 0.465 8.550 1.00 0.00 O ATOM 288 OD2 ASP A 19 7.397 -0.607 7.224 1.00 0.00 O ATOM 0 H ASP A 19 2.296 -0.729 5.730 1.00 0.00 H new ATOM 0 HA ASP A 19 4.059 -1.166 8.030 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.368 -1.056 5.789 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.049 0.663 5.916 1.00 0.00 H new ATOM 293 N PRO A 20 2.410 0.544 8.844 1.00 0.00 N ATOM 294 CA PRO A 20 1.505 1.584 9.394 1.00 0.00 C ATOM 295 C PRO A 20 2.200 2.917 9.665 1.00 0.00 C ATOM 296 O PRO A 20 1.552 3.906 10.005 1.00 0.00 O ATOM 297 CB PRO A 20 0.862 0.988 10.640 1.00 0.00 C ATOM 298 CG PRO A 20 1.544 -0.312 10.954 1.00 0.00 C ATOM 299 CD PRO A 20 2.336 -0.673 9.704 1.00 0.00 C ATOM 0 HA PRO A 20 0.746 1.843 8.656 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.954 1.677 11.480 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.203 0.827 10.476 1.00 0.00 H new ATOM 0 HG2 PRO A 20 2.201 -0.211 11.818 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.817 -1.088 11.195 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.336 -1.014 9.971 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.853 -1.490 9.169 1.00 0.00 H new ATOM 307 N GLU A 21 3.528 2.873 9.669 1.00 0.00 N ATOM 308 CA GLU A 21 4.333 3.989 10.154 1.00 0.00 C ATOM 309 C GLU A 21 4.607 4.970 9.014 1.00 0.00 C ATOM 310 O GLU A 21 4.523 6.183 9.201 1.00 0.00 O ATOM 311 CB GLU A 21 5.624 3.420 10.726 1.00 0.00 C ATOM 312 CG GLU A 21 5.500 2.709 12.048 1.00 0.00 C ATOM 313 CD GLU A 21 6.687 2.736 12.970 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.815 2.425 12.633 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.353 2.945 14.156 1.00 0.00 O ATOM 0 H GLU A 21 4.071 2.074 9.341 1.00 0.00 H new ATOM 0 HA GLU A 21 3.806 4.540 10.933 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.045 2.725 10.000 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.339 4.235 10.839 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.651 3.138 12.581 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.256 1.666 11.846 1.00 0.00 H new ATOM 322 N ARG A 22 4.682 4.421 7.806 1.00 0.00 N ATOM 323 CA ARG A 22 4.771 5.223 6.597 1.00 0.00 C ATOM 324 C ARG A 22 3.392 5.388 5.964 1.00 0.00 C ATOM 325 O ARG A 22 3.211 6.199 5.058 1.00 0.00 O ATOM 326 CB ARG A 22 5.738 4.608 5.574 1.00 0.00 C ATOM 327 CG ARG A 22 7.159 4.414 6.084 1.00 0.00 C ATOM 328 CD ARG A 22 8.107 5.373 5.447 1.00 0.00 C ATOM 329 NE ARG A 22 8.890 6.104 6.433 1.00 0.00 N ATOM 330 CZ ARG A 22 10.123 5.749 6.799 1.00 0.00 C ATOM 331 NH1 ARG A 22 10.648 4.584 6.432 1.00 0.00 N ATOM 332 NH2 ARG A 22 10.824 6.557 7.595 1.00 0.00 N ATOM 0 H ARG A 22 4.683 3.414 7.641 1.00 0.00 H new ATOM 0 HA ARG A 22 5.159 6.200 6.885 1.00 0.00 H new ATOM 0 HB2 ARG A 22 5.345 3.642 5.257 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.767 5.246 4.691 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.179 4.546 7.166 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.483 3.393 5.882 1.00 0.00 H new ATOM 0 HD2 ARG A 22 8.778 4.831 4.781 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.549 6.079 4.832 1.00 0.00 H new ATOM 0 HE ARG A 22 8.475 6.929 6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.106 3.939 5.858 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.593 4.336 6.725 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.417 7.435 7.917 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.768 6.297 7.882 1.00 0.00 H new ATOM 346 N GLY A 23 2.485 4.492 6.336 1.00 0.00 N ATOM 347 CA GLY A 23 1.211 4.350 5.645 1.00 0.00 C ATOM 348 C GLY A 23 1.419 3.727 4.267 1.00 0.00 C ATOM 349 O GLY A 23 1.112 4.340 3.246 1.00 0.00 O ATOM 0 H GLY A 23 2.611 3.849 7.118 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.538 3.728 6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.735 5.325 5.542 1.00 0.00 H new ATOM 353 N GLU A 24 2.066 2.567 4.259 1.00 0.00 N ATOM 354 CA GLU A 24 2.581 1.983 3.024 1.00 0.00 C ATOM 355 C GLU A 24 2.279 0.484 2.993 1.00 0.00 C ATOM 356 O GLU A 24 2.493 -0.216 3.981 1.00 0.00 O ATOM 357 CB GLU A 24 4.078 2.253 2.971 1.00 0.00 C ATOM 358 CG GLU A 24 4.654 2.498 1.601 1.00 0.00 C ATOM 359 CD GLU A 24 4.918 3.922 1.199 1.00 0.00 C ATOM 360 OE1 GLU A 24 5.772 4.625 1.713 1.00 0.00 O ATOM 361 OE2 GLU A 24 4.047 4.356 0.415 1.00 0.00 O ATOM 0 H GLU A 24 2.247 2.011 5.095 1.00 0.00 H new ATOM 0 HA GLU A 24 2.103 2.427 2.151 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.293 3.120 3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.597 1.404 3.416 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.593 1.949 1.529 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.974 2.063 0.868 1.00 0.00 H new ATOM 368 N ILE A 25 1.992 -0.014 1.794 1.00 0.00 N ATOM 369 CA ILE A 25 2.006 -1.447 1.530 1.00 0.00 C ATOM 370 C ILE A 25 3.172 -1.794 0.603 1.00 0.00 C ATOM 371 O ILE A 25 3.292 -1.232 -0.484 1.00 0.00 O ATOM 372 CB ILE A 25 0.631 -1.917 0.926 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.533 -1.203 1.659 1.00 0.00 C ATOM 374 CG2 ILE A 25 0.470 -3.454 0.940 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.871 0.202 1.100 1.00 0.00 C ATOM 0 H ILE A 25 1.746 0.558 0.986 1.00 0.00 H new ATOM 0 HA ILE A 25 2.147 -1.980 2.471 1.00 0.00 H new ATOM 0 HB ILE A 25 0.608 -1.631 -0.126 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -1.423 -1.829 1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -0.279 -1.110 2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.496 -3.723 0.512 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.267 -3.909 0.351 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.526 -3.816 1.967 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.696 0.631 1.669 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.003 0.847 1.185 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.158 0.117 0.052 1.00 0.00 H new ATOM 387 N VAL A 26 4.132 -2.530 1.155 1.00 0.00 N ATOM 388 CA VAL A 26 5.427 -2.715 0.520 1.00 0.00 C ATOM 389 C VAL A 26 5.595 -4.170 0.079 1.00 0.00 C ATOM 390 O VAL A 26 4.925 -5.061 0.600 1.00 0.00 O ATOM 391 CB VAL A 26 6.566 -2.224 1.434 1.00 0.00 C ATOM 392 CG1 VAL A 26 7.888 -2.065 0.689 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.199 -0.939 2.160 1.00 0.00 C ATOM 0 H VAL A 26 4.033 -3.011 2.049 1.00 0.00 H new ATOM 0 HA VAL A 26 5.477 -2.102 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 26 6.707 -3.004 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.656 -1.717 1.380 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.187 -3.025 0.269 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.768 -1.339 -0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.030 -0.629 2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.987 -0.157 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.317 -1.109 2.777 1.00 0.00 H new ATOM 403 N CYS A 27 6.639 -4.405 -0.705 1.00 0.00 N ATOM 404 CA CYS A 27 7.138 -5.759 -0.944 1.00 0.00 C ATOM 405 C CYS A 27 7.782 -6.307 0.327 1.00 0.00 C ATOM 406 O CYS A 27 8.441 -5.572 1.063 1.00 0.00 O ATOM 407 CB CYS A 27 8.097 -5.778 -2.126 1.00 0.00 C ATOM 408 SG CYS A 27 8.544 -7.423 -2.731 1.00 0.00 S ATOM 0 H CYS A 27 7.161 -3.674 -1.189 1.00 0.00 H new ATOM 0 HA CYS A 27 6.303 -6.410 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.649 -5.217 -2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.009 -5.253 -1.842 1.00 0.00 H new ATOM 0 HG CYS A 27 8.318 -7.491 -4.009 1.00 0.00 H new ATOM 413 N ALA A 28 7.793 -7.633 0.425 1.00 0.00 N ATOM 414 CA ALA A 28 8.514 -8.326 1.481 1.00 0.00 C ATOM 415 C ALA A 28 9.803 -8.936 0.931 1.00 0.00 C ATOM 416 O ALA A 28 10.295 -9.938 1.447 1.00 0.00 O ATOM 417 CB ALA A 28 7.629 -9.397 2.111 1.00 0.00 C ATOM 0 H ALA A 28 7.305 -8.252 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 28 8.782 -7.607 2.255 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.181 -9.908 2.900 1.00 0.00 H new ATOM 0 HB2 ALA A 28 6.739 -8.931 2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.333 -10.119 1.350 1.00 0.00 H new ATOM 423 N LYS A 29 10.185 -8.461 -0.252 1.00 0.00 N ATOM 424 CA LYS A 29 11.312 -9.023 -0.981 1.00 0.00 C ATOM 425 C LYS A 29 12.301 -7.932 -1.368 1.00 0.00 C ATOM 426 O LYS A 29 13.327 -7.753 -0.708 1.00 0.00 O ATOM 427 CB LYS A 29 10.870 -9.781 -2.231 1.00 0.00 C ATOM 428 CG LYS A 29 11.843 -10.876 -2.670 1.00 0.00 C ATOM 429 CD LYS A 29 13.276 -10.392 -2.785 1.00 0.00 C ATOM 430 CE LYS A 29 14.057 -10.465 -1.540 1.00 0.00 C ATOM 431 NZ LYS A 29 15.066 -11.553 -1.593 1.00 0.00 N ATOM 0 H LYS A 29 9.725 -7.683 -0.726 1.00 0.00 H new ATOM 0 HA LYS A 29 11.797 -9.733 -0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.894 -10.229 -2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.745 -9.071 -3.049 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.800 -11.698 -1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.522 -11.273 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.783 -10.981 -3.550 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.268 -9.359 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.557 -9.512 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.386 -10.631 -0.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 15.599 -11.576 -0.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 14.586 -12.465 -1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 15.721 -11.381 -2.382 1.00 0.00 H new ATOM 445 N CYS A 30 11.849 -7.034 -2.249 1.00 0.00 N ATOM 446 CA CYS A 30 12.742 -6.033 -2.818 1.00 0.00 C ATOM 447 C CYS A 30 12.690 -4.726 -2.038 1.00 0.00 C ATOM 448 O CYS A 30 13.398 -3.771 -2.374 1.00 0.00 O ATOM 449 CB CYS A 30 12.507 -5.840 -4.307 1.00 0.00 C ATOM 450 SG CYS A 30 10.859 -5.269 -4.777 1.00 0.00 S ATOM 0 H CYS A 30 10.884 -6.983 -2.577 1.00 0.00 H new ATOM 0 HA CYS A 30 13.759 -6.412 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.239 -5.124 -4.681 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.700 -6.787 -4.812 1.00 0.00 H new ATOM 0 HG CYS A 30 9.963 -5.935 -4.112 1.00 0.00 H new ATOM 455 N GLY A 31 11.635 -4.592 -1.230 1.00 0.00 N ATOM 456 CA GLY A 31 11.459 -3.399 -0.414 1.00 0.00 C ATOM 457 C GLY A 31 10.447 -2.440 -1.036 1.00 0.00 C ATOM 458 O GLY A 31 10.283 -1.314 -0.553 1.00 0.00 O ATOM 0 H GLY A 31 10.899 -5.290 -1.127 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.125 -3.685 0.583 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.417 -2.893 -0.297 1.00 0.00 H new ATOM 462 N TYR A 32 10.088 -2.748 -2.282 1.00 0.00 N ATOM 463 CA TYR A 32 9.346 -1.824 -3.128 1.00 0.00 C ATOM 464 C TYR A 32 7.948 -1.594 -2.557 1.00 0.00 C ATOM 465 O TYR A 32 7.163 -2.532 -2.430 1.00 0.00 O ATOM 466 CB TYR A 32 9.279 -2.323 -4.583 1.00 0.00 C ATOM 467 CG TYR A 32 8.450 -1.462 -5.509 1.00 0.00 C ATOM 468 CD1 TYR A 32 8.848 -0.159 -5.807 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.292 -1.951 -6.116 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.123 0.637 -6.689 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.542 -1.160 -6.986 1.00 0.00 C ATOM 472 CZ TYR A 32 6.979 0.129 -7.286 1.00 0.00 C ATOM 473 OH TYR A 32 6.321 0.920 -8.186 1.00 0.00 O ATOM 0 H TYR A 32 10.303 -3.640 -2.728 1.00 0.00 H new ATOM 0 HA TYR A 32 9.875 -0.871 -3.140 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.293 -2.386 -4.978 1.00 0.00 H new ATOM 0 HB3 TYR A 32 8.872 -3.334 -4.588 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.738 0.241 -5.343 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.971 -2.961 -5.908 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.449 1.643 -6.907 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.631 -1.543 -7.423 1.00 0.00 H new ATOM 0 HH TYR A 32 5.537 0.442 -8.530 1.00 0.00 H new ATOM 483 N VAL A 33 7.590 -0.318 -2.435 1.00 0.00 N ATOM 484 CA VAL A 33 6.232 0.071 -2.096 1.00 0.00 C ATOM 485 C VAL A 33 5.255 -0.421 -3.168 1.00 0.00 C ATOM 486 O VAL A 33 5.629 -0.572 -4.332 1.00 0.00 O ATOM 487 CB VAL A 33 6.136 1.587 -1.840 1.00 0.00 C ATOM 488 CG1 VAL A 33 4.709 2.042 -1.546 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.081 2.032 -0.735 1.00 0.00 C ATOM 0 H VAL A 33 8.229 0.466 -2.568 1.00 0.00 H new ATOM 0 HA VAL A 33 5.946 -0.411 -1.161 1.00 0.00 H new ATOM 0 HB VAL A 33 6.445 2.071 -2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.699 3.118 -1.373 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.069 1.805 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.339 1.528 -0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.984 3.107 -0.584 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.830 1.512 0.189 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.107 1.796 -1.017 1.00 0.00 H new ATOM 499 N ILE A 34 3.975 -0.335 -2.825 1.00 0.00 N ATOM 500 CA ILE A 34 2.901 -0.658 -3.756 1.00 0.00 C ATOM 501 C ILE A 34 2.027 0.573 -3.982 1.00 0.00 C ATOM 502 O ILE A 34 2.022 1.151 -5.068 1.00 0.00 O ATOM 503 CB ILE A 34 2.075 -1.880 -3.197 1.00 0.00 C ATOM 504 CG1 ILE A 34 2.994 -3.130 -3.164 1.00 0.00 C ATOM 505 CG2 ILE A 34 0.762 -2.136 -3.961 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.237 -3.783 -4.545 1.00 0.00 C ATOM 0 H ILE A 34 3.654 -0.042 -1.902 1.00 0.00 H new ATOM 0 HA ILE A 34 3.312 -0.948 -4.723 1.00 0.00 H new ATOM 0 HB ILE A 34 1.753 -1.639 -2.184 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.956 -2.847 -2.735 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.554 -3.872 -2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.246 -2.990 -3.522 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.125 -1.254 -3.895 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.985 -2.345 -5.007 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.889 -4.649 -4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.285 -4.101 -4.970 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.708 -3.060 -5.211 1.00 0.00 H new ATOM 518 N GLU A 35 1.202 0.872 -2.986 1.00 0.00 N ATOM 519 CA GLU A 35 0.169 1.892 -3.124 1.00 0.00 C ATOM 520 C GLU A 35 -0.215 2.441 -1.752 1.00 0.00 C ATOM 521 O GLU A 35 -1.116 1.922 -1.095 1.00 0.00 O ATOM 522 CB GLU A 35 -1.024 1.256 -3.828 1.00 0.00 C ATOM 523 CG GLU A 35 -1.891 2.192 -4.626 1.00 0.00 C ATOM 524 CD GLU A 35 -2.794 3.124 -3.869 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.177 4.117 -3.426 1.00 0.00 O ATOM 526 OE2 GLU A 35 -4.007 3.013 -3.830 1.00 0.00 O ATOM 0 H GLU A 35 1.228 0.421 -2.071 1.00 0.00 H new ATOM 0 HA GLU A 35 0.531 2.734 -3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.655 0.476 -4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.645 0.766 -3.078 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.240 2.796 -5.258 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.511 1.590 -5.290 1.00 0.00 H new