USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 410 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 37 HIS : no HE2:sc= -0.0458 K(o=-0.52,f=-3) USER MOD Set 1.2: A 57 CYS SG : rot 124:sc= -0.469 USER MOD Set 2.1: A 17 CYS SG : rot -159:sc= 0.503 USER MOD Set 2.2: A 40 HIS : no HD1:sc= 0.533 K(o=1,f=-4.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 45:sc= 0.342 USER MOD Single : A 22 SER OG : rot -73:sc= 0.411 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 1.19 K(o=1.2,f=-4.5!) USER MOD Single : A 46 GLN : amide:sc= -0.0677 K(o=-0.068,f=-2.8!) USER MOD Single : A 50 THR OG1 : rot 180:sc=-0.00694 USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-1.4) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0967) USER MOD ----------------------------------------------------------------- ATOM 159 N ASP A 12 8.141 -8.239 -7.589 1.00 2.41 N ATOM 160 CA ASP A 12 8.154 -6.796 -7.792 1.00 2.58 C ATOM 161 C ASP A 12 6.810 -6.295 -7.300 1.00 2.24 C ATOM 162 O ASP A 12 5.798 -6.484 -7.965 1.00 2.61 O ATOM 163 CB ASP A 12 8.422 -6.431 -9.266 1.00 3.16 C ATOM 164 CG ASP A 12 9.759 -5.711 -9.464 1.00 2.99 C ATOM 165 OD1 ASP A 12 10.174 -4.995 -8.523 1.00 2.91 O ATOM 166 OD2 ASP A 12 10.324 -5.831 -10.573 1.00 3.88 O ATOM 0 HA ASP A 12 8.964 -6.321 -7.239 1.00 2.58 H new ATOM 0 HB2 ASP A 12 8.411 -7.339 -9.869 1.00 3.16 H new ATOM 0 HB3 ASP A 12 7.615 -5.796 -9.631 1.00 3.16 H new ATOM 171 N THR A 13 6.801 -5.743 -6.082 1.00 1.74 N ATOM 172 CA THR A 13 5.605 -5.282 -5.383 1.00 1.51 C ATOM 173 C THR A 13 4.423 -6.241 -5.604 1.00 1.33 C ATOM 174 O THR A 13 3.319 -5.821 -5.927 1.00 1.54 O ATOM 175 CB THR A 13 5.352 -3.829 -5.820 1.00 1.98 C ATOM 176 OG1 THR A 13 6.560 -3.110 -5.646 1.00 2.16 O ATOM 177 CG2 THR A 13 4.281 -3.096 -5.005 1.00 2.77 C ATOM 0 H THR A 13 7.655 -5.602 -5.542 1.00 1.74 H new ATOM 0 HA THR A 13 5.741 -5.288 -4.302 1.00 1.51 H new ATOM 0 HB THR A 13 5.002 -3.874 -6.851 1.00 1.98 H new ATOM 0 HG1 THR A 13 6.428 -2.178 -5.919 1.00 2.16 H new ATOM 0 HG21 THR A 13 4.169 -2.079 -5.382 1.00 2.77 H new ATOM 0 HG22 THR A 13 3.331 -3.623 -5.095 1.00 2.77 H new ATOM 0 HG23 THR A 13 4.580 -3.063 -3.957 1.00 2.77 H new ATOM 185 N GLU A 14 4.673 -7.542 -5.426 1.00 1.05 N ATOM 186 CA GLU A 14 3.729 -8.594 -5.780 1.00 0.95 C ATOM 187 C GLU A 14 2.710 -8.782 -4.654 1.00 0.92 C ATOM 188 O GLU A 14 1.524 -8.541 -4.847 1.00 1.21 O ATOM 189 CB GLU A 14 4.528 -9.866 -6.086 1.00 0.92 C ATOM 190 CG GLU A 14 3.703 -10.900 -6.857 1.00 1.09 C ATOM 191 CD GLU A 14 4.528 -12.156 -7.163 1.00 2.10 C ATOM 192 OE1 GLU A 14 5.758 -12.007 -7.367 1.00 3.02 O ATOM 193 OE2 GLU A 14 3.917 -13.245 -7.188 1.00 3.29 O ATOM 0 H GLU A 14 5.545 -7.892 -5.029 1.00 1.05 H new ATOM 0 HA GLU A 14 3.155 -8.331 -6.669 1.00 0.95 H new ATOM 0 HB2 GLU A 14 5.413 -9.605 -6.666 1.00 0.92 H new ATOM 0 HB3 GLU A 14 4.877 -10.306 -5.152 1.00 0.92 H new ATOM 0 HG2 GLU A 14 2.823 -11.173 -6.275 1.00 1.09 H new ATOM 0 HG3 GLU A 14 3.345 -10.461 -7.789 1.00 1.09 H new ATOM 200 N GLU A 15 3.178 -9.148 -3.457 1.00 0.73 N ATOM 201 CA GLU A 15 2.378 -9.099 -2.231 1.00 0.63 C ATOM 202 C GLU A 15 3.298 -8.811 -1.039 1.00 0.58 C ATOM 203 O GLU A 15 3.534 -9.664 -0.184 1.00 0.74 O ATOM 204 CB GLU A 15 1.591 -10.398 -1.991 1.00 0.71 C ATOM 205 CG GLU A 15 0.313 -10.532 -2.826 1.00 1.80 C ATOM 206 CD GLU A 15 -0.652 -11.500 -2.134 1.00 2.37 C ATOM 207 OE1 GLU A 15 -1.298 -11.061 -1.157 1.00 3.30 O ATOM 208 OE2 GLU A 15 -0.694 -12.681 -2.538 1.00 3.18 O ATOM 0 H GLU A 15 4.128 -9.489 -3.311 1.00 0.73 H new ATOM 0 HA GLU A 15 1.644 -8.301 -2.343 1.00 0.63 H new ATOM 0 HB2 GLU A 15 2.241 -11.246 -2.206 1.00 0.71 H new ATOM 0 HB3 GLU A 15 1.328 -10.458 -0.935 1.00 0.71 H new ATOM 0 HG2 GLU A 15 -0.158 -9.557 -2.947 1.00 1.80 H new ATOM 0 HG3 GLU A 15 0.555 -10.895 -3.825 1.00 1.80 H new ATOM 215 N LYS A 16 3.839 -7.592 -0.970 1.00 0.53 N ATOM 216 CA LYS A 16 4.813 -7.217 0.050 1.00 0.53 C ATOM 217 C LYS A 16 4.334 -5.923 0.702 1.00 0.47 C ATOM 218 O LYS A 16 4.294 -4.885 0.045 1.00 0.49 O ATOM 219 CB LYS A 16 6.207 -7.080 -0.593 1.00 0.68 C ATOM 220 CG LYS A 16 6.566 -8.355 -1.376 1.00 0.82 C ATOM 221 CD LYS A 16 8.027 -8.466 -1.833 1.00 1.18 C ATOM 222 CE LYS A 16 8.275 -7.676 -3.118 1.00 1.42 C ATOM 223 NZ LYS A 16 9.589 -8.013 -3.717 1.00 1.82 N ATOM 0 H LYS A 16 3.612 -6.840 -1.621 1.00 0.53 H new ATOM 0 HA LYS A 16 4.899 -7.980 0.823 1.00 0.53 H new ATOM 0 HB2 LYS A 16 6.223 -6.219 -1.261 1.00 0.68 H new ATOM 0 HB3 LYS A 16 6.954 -6.898 0.179 1.00 0.68 H new ATOM 0 HG2 LYS A 16 6.332 -9.219 -0.754 1.00 0.82 H new ATOM 0 HG3 LYS A 16 5.924 -8.412 -2.255 1.00 0.82 H new ATOM 0 HD2 LYS A 16 8.684 -8.097 -1.046 1.00 1.18 H new ATOM 0 HD3 LYS A 16 8.280 -9.514 -1.995 1.00 1.18 H new ATOM 0 HE2 LYS A 16 7.482 -7.887 -3.835 1.00 1.42 H new ATOM 0 HE3 LYS A 16 8.235 -6.608 -2.904 1.00 1.42 H new ATOM 0 HZ1 LYS A 16 9.726 -7.460 -4.587 1.00 1.82 H new ATOM 0 HZ2 LYS A 16 10.347 -7.788 -3.041 1.00 1.82 H new ATOM 0 HZ3 LYS A 16 9.617 -9.028 -3.944 1.00 1.82 H new ATOM 237 N CYS A 17 3.934 -5.984 1.975 1.00 0.49 N ATOM 238 CA CYS A 17 3.492 -4.815 2.718 1.00 0.49 C ATOM 239 C CYS A 17 4.715 -3.934 2.950 1.00 0.48 C ATOM 240 O CYS A 17 5.647 -4.304 3.665 1.00 0.64 O ATOM 241 CB CYS A 17 2.889 -5.224 4.067 1.00 0.50 C ATOM 242 SG CYS A 17 2.188 -3.777 4.908 1.00 0.55 S ATOM 0 H CYS A 17 3.910 -6.849 2.514 1.00 0.49 H new ATOM 0 HA CYS A 17 2.724 -4.283 2.156 1.00 0.49 H new ATOM 0 HB2 CYS A 17 2.114 -5.975 3.914 1.00 0.50 H new ATOM 0 HB3 CYS A 17 3.656 -5.681 4.693 1.00 0.50 H new ATOM 0 HG CYS A 17 2.094 -4.019 6.182 1.00 0.55 H new ATOM 247 N THR A 18 4.686 -2.730 2.390 1.00 0.49 N ATOM 248 CA THR A 18 5.787 -1.790 2.486 1.00 0.58 C ATOM 249 C THR A 18 5.474 -0.746 3.569 1.00 0.53 C ATOM 250 O THR A 18 6.075 0.329 3.610 1.00 0.71 O ATOM 251 CB THR A 18 6.033 -1.220 1.082 1.00 0.86 C ATOM 252 OG1 THR A 18 4.797 -0.946 0.449 1.00 1.17 O ATOM 253 CG2 THR A 18 6.788 -2.236 0.213 1.00 0.81 C ATOM 0 H THR A 18 3.891 -2.380 1.854 1.00 0.49 H new ATOM 0 HA THR A 18 6.718 -2.258 2.806 1.00 0.58 H new ATOM 0 HB THR A 18 6.621 -0.309 1.189 1.00 0.86 H new ATOM 0 HG1 THR A 18 4.202 -0.487 1.078 1.00 1.17 H new ATOM 0 HG21 THR A 18 6.953 -1.815 -0.779 1.00 0.81 H new ATOM 0 HG22 THR A 18 7.748 -2.467 0.674 1.00 0.81 H new ATOM 0 HG23 THR A 18 6.199 -3.149 0.126 1.00 0.81 H new ATOM 261 N ILE A 19 4.555 -1.088 4.484 1.00 0.52 N ATOM 262 CA ILE A 19 4.177 -0.292 5.636 1.00 0.61 C ATOM 263 C ILE A 19 4.643 -0.995 6.909 1.00 0.67 C ATOM 264 O ILE A 19 5.567 -0.517 7.555 1.00 0.77 O ATOM 265 CB ILE A 19 2.668 -0.073 5.627 1.00 0.63 C ATOM 266 CG1 ILE A 19 2.266 0.471 4.248 1.00 0.59 C ATOM 267 CG2 ILE A 19 2.327 0.833 6.816 1.00 0.82 C ATOM 268 CD1 ILE A 19 1.005 1.295 4.247 1.00 0.72 C ATOM 0 H ILE A 19 4.039 -1.966 4.429 1.00 0.52 H new ATOM 0 HA ILE A 19 4.656 0.686 5.598 1.00 0.61 H new ATOM 0 HB ILE A 19 2.091 -0.988 5.760 1.00 0.63 H new ATOM 0 HG12 ILE A 19 3.083 1.079 3.859 1.00 0.59 H new ATOM 0 HG13 ILE A 19 2.138 -0.368 3.563 1.00 0.59 H new ATOM 0 HG21 ILE A 19 1.252 1.012 6.841 1.00 0.82 H new ATOM 0 HG22 ILE A 19 2.636 0.349 7.743 1.00 0.82 H new ATOM 0 HG23 ILE A 19 2.850 1.783 6.711 1.00 0.82 H new ATOM 0 HD11 ILE A 19 0.796 1.639 3.234 1.00 0.72 H new ATOM 0 HD12 ILE A 19 0.173 0.687 4.603 1.00 0.72 H new ATOM 0 HD13 ILE A 19 1.133 2.156 4.903 1.00 0.72 H new ATOM 280 N CYS A 20 4.041 -2.144 7.250 1.00 0.68 N ATOM 281 CA CYS A 20 4.442 -2.943 8.406 1.00 0.77 C ATOM 282 C CYS A 20 5.752 -3.700 8.120 1.00 0.74 C ATOM 283 O CYS A 20 6.159 -4.522 8.937 1.00 0.92 O ATOM 284 CB CYS A 20 3.370 -3.995 8.771 1.00 1.01 C ATOM 285 SG CYS A 20 1.647 -3.473 8.517 1.00 1.82 S ATOM 0 H CYS A 20 3.261 -2.542 6.727 1.00 0.68 H new ATOM 0 HA CYS A 20 4.573 -2.245 9.233 1.00 0.77 H new ATOM 0 HB2 CYS A 20 3.551 -4.893 8.180 1.00 1.01 H new ATOM 0 HB3 CYS A 20 3.498 -4.271 9.818 1.00 1.01 H new ATOM 290 N LEU A 21 6.389 -3.470 6.964 1.00 0.70 N ATOM 291 CA LEU A 21 7.683 -4.030 6.595 1.00 0.78 C ATOM 292 C LEU A 21 7.654 -5.558 6.665 1.00 0.86 C ATOM 293 O LEU A 21 8.399 -6.170 7.425 1.00 1.01 O ATOM 294 CB LEU A 21 8.790 -3.417 7.476 1.00 0.93 C ATOM 295 CG LEU A 21 8.758 -1.880 7.552 1.00 1.12 C ATOM 296 CD1 LEU A 21 9.806 -1.378 8.546 1.00 1.39 C ATOM 297 CD2 LEU A 21 9.005 -1.237 6.184 1.00 1.59 C ATOM 0 H LEU A 21 5.999 -2.867 6.240 1.00 0.70 H new ATOM 0 HA LEU A 21 7.908 -3.772 5.560 1.00 0.78 H new ATOM 0 HB2 LEU A 21 8.702 -3.821 8.484 1.00 0.93 H new ATOM 0 HB3 LEU A 21 9.760 -3.730 7.091 1.00 0.93 H new ATOM 0 HG LEU A 21 7.762 -1.592 7.888 1.00 1.12 H new ATOM 0 HD11 LEU A 21 9.773 -0.289 8.591 1.00 1.39 H new ATOM 0 HD12 LEU A 21 9.596 -1.788 9.534 1.00 1.39 H new ATOM 0 HD13 LEU A 21 10.797 -1.698 8.223 1.00 1.39 H new ATOM 0 HD21 LEU A 21 8.974 -0.152 6.281 1.00 1.59 H new ATOM 0 HD22 LEU A 21 9.983 -1.540 5.811 1.00 1.59 H new ATOM 0 HD23 LEU A 21 8.234 -1.561 5.485 1.00 1.59 H new ATOM 309 N SER A 22 6.772 -6.193 5.890 1.00 0.82 N ATOM 310 CA SER A 22 6.606 -7.641 5.951 1.00 0.92 C ATOM 311 C SER A 22 5.951 -8.151 4.670 1.00 0.77 C ATOM 312 O SER A 22 5.191 -7.439 4.023 1.00 0.65 O ATOM 313 CB SER A 22 5.789 -8.029 7.196 1.00 1.06 C ATOM 314 OG SER A 22 5.090 -6.929 7.754 1.00 1.20 O ATOM 0 H SER A 22 6.165 -5.726 5.216 1.00 0.82 H new ATOM 0 HA SER A 22 7.586 -8.111 6.034 1.00 0.92 H new ATOM 0 HB2 SER A 22 5.077 -8.810 6.930 1.00 1.06 H new ATOM 0 HB3 SER A 22 6.457 -8.449 7.948 1.00 1.06 H new ATOM 0 HG SER A 22 5.724 -6.333 8.205 1.00 1.20 H new ATOM 320 N ILE A 23 6.262 -9.384 4.275 1.00 0.85 N ATOM 321 CA ILE A 23 5.663 -10.033 3.119 1.00 0.81 C ATOM 322 C ILE A 23 4.327 -10.630 3.557 1.00 0.83 C ATOM 323 O ILE A 23 4.146 -10.902 4.743 1.00 0.97 O ATOM 324 CB ILE A 23 6.614 -11.127 2.598 1.00 0.90 C ATOM 325 CG1 ILE A 23 8.093 -10.685 2.564 1.00 1.13 C ATOM 326 CG2 ILE A 23 6.160 -11.584 1.210 1.00 0.95 C ATOM 327 CD1 ILE A 23 8.343 -9.406 1.763 1.00 1.48 C ATOM 0 H ILE A 23 6.947 -9.965 4.758 1.00 0.85 H new ATOM 0 HA ILE A 23 5.495 -9.321 2.311 1.00 0.81 H new ATOM 0 HB ILE A 23 6.562 -11.958 3.302 1.00 0.90 H new ATOM 0 HG12 ILE A 23 8.440 -10.535 3.586 1.00 1.13 H new ATOM 0 HG13 ILE A 23 8.692 -11.490 2.139 1.00 1.13 H new ATOM 0 HG21 ILE A 23 6.834 -12.358 0.843 1.00 0.95 H new ATOM 0 HG22 ILE A 23 5.148 -11.984 1.272 1.00 0.95 H new ATOM 0 HG23 ILE A 23 6.174 -10.736 0.525 1.00 0.95 H new ATOM 0 HD11 ILE A 23 9.405 -9.163 1.788 1.00 1.48 H new ATOM 0 HD12 ILE A 23 8.029 -9.556 0.730 1.00 1.48 H new ATOM 0 HD13 ILE A 23 7.773 -8.586 2.200 1.00 1.48 H new ATOM 339 N LEU A 24 3.398 -10.820 2.617 1.00 0.77 N ATOM 340 CA LEU A 24 2.054 -11.291 2.903 1.00 0.85 C ATOM 341 C LEU A 24 1.827 -12.642 2.239 1.00 1.06 C ATOM 342 O LEU A 24 1.885 -13.661 2.916 1.00 1.37 O ATOM 343 CB LEU A 24 1.029 -10.236 2.464 1.00 0.70 C ATOM 344 CG LEU A 24 1.358 -8.832 2.965 1.00 0.81 C ATOM 345 CD1 LEU A 24 0.386 -7.899 2.263 1.00 1.08 C ATOM 346 CD2 LEU A 24 1.258 -8.765 4.484 1.00 1.31 C ATOM 0 H LEU A 24 3.567 -10.647 1.626 1.00 0.77 H new ATOM 0 HA LEU A 24 1.927 -11.436 3.976 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.975 -10.223 1.375 1.00 0.70 H new ATOM 0 HB3 LEU A 24 0.043 -10.523 2.829 1.00 0.70 H new ATOM 0 HG LEU A 24 2.383 -8.541 2.735 1.00 0.81 H new ATOM 0 HD11 LEU A 24 0.572 -6.873 2.582 1.00 1.08 H new ATOM 0 HD12 LEU A 24 0.524 -7.975 1.184 1.00 1.08 H new ATOM 0 HD13 LEU A 24 -0.636 -8.179 2.519 1.00 1.08 H new ATOM 0 HD21 LEU A 24 1.496 -7.756 4.820 1.00 1.31 H new ATOM 0 HD22 LEU A 24 0.245 -9.021 4.794 1.00 1.31 H new ATOM 0 HD23 LEU A 24 1.961 -9.470 4.926 1.00 1.31 H new ATOM 358 N GLU A 25 1.581 -12.638 0.924 1.00 1.08 N ATOM 359 CA GLU A 25 1.390 -13.797 0.053 1.00 1.44 C ATOM 360 C GLU A 25 0.483 -14.870 0.661 1.00 1.48 C ATOM 361 O GLU A 25 0.661 -16.059 0.413 1.00 2.52 O ATOM 362 CB GLU A 25 2.749 -14.307 -0.464 1.00 2.20 C ATOM 363 CG GLU A 25 3.710 -14.831 0.615 1.00 1.57 C ATOM 364 CD GLU A 25 5.066 -15.213 0.017 1.00 2.10 C ATOM 365 OE1 GLU A 25 5.799 -14.278 -0.379 1.00 2.83 O ATOM 366 OE2 GLU A 25 5.371 -16.425 -0.017 1.00 2.55 O ATOM 0 H GLU A 25 1.505 -11.762 0.407 1.00 1.08 H new ATOM 0 HA GLU A 25 0.829 -13.477 -0.825 1.00 1.44 H new ATOM 0 HB2 GLU A 25 2.568 -15.105 -1.184 1.00 2.20 H new ATOM 0 HB3 GLU A 25 3.241 -13.497 -1.002 1.00 2.20 H new ATOM 0 HG2 GLU A 25 3.850 -14.068 1.381 1.00 1.57 H new ATOM 0 HG3 GLU A 25 3.270 -15.699 1.106 1.00 1.57 H new ATOM 373 N GLU A 26 -0.541 -14.442 1.410 1.00 1.41 N ATOM 374 CA GLU A 26 -1.433 -15.347 2.133 1.00 1.83 C ATOM 375 C GLU A 26 -2.902 -14.962 1.971 1.00 1.42 C ATOM 376 O GLU A 26 -3.766 -15.351 2.753 1.00 2.32 O ATOM 377 CB GLU A 26 -1.011 -15.408 3.612 1.00 3.10 C ATOM 378 CG GLU A 26 -0.204 -16.669 3.944 1.00 4.21 C ATOM 379 CD GLU A 26 -1.082 -17.925 4.014 1.00 4.55 C ATOM 380 OE1 GLU A 26 -1.203 -18.482 5.128 1.00 5.44 O ATOM 381 OE2 GLU A 26 -1.608 -18.328 2.952 1.00 4.74 O ATOM 0 H GLU A 26 -0.772 -13.456 1.530 1.00 1.41 H new ATOM 0 HA GLU A 26 -1.340 -16.344 1.701 1.00 1.83 H new ATOM 0 HB2 GLU A 26 -0.416 -14.527 3.853 1.00 3.10 H new ATOM 0 HB3 GLU A 26 -1.900 -15.374 4.241 1.00 3.10 H new ATOM 0 HG2 GLU A 26 0.569 -16.811 3.189 1.00 4.21 H new ATOM 0 HG3 GLU A 26 0.304 -16.531 4.898 1.00 4.21 H new ATOM 388 N GLY A 27 -3.202 -14.184 0.936 1.00 1.99 N ATOM 389 CA GLY A 27 -4.548 -13.666 0.724 1.00 2.58 C ATOM 390 C GLY A 27 -5.011 -12.830 1.918 1.00 1.77 C ATOM 391 O GLY A 27 -6.202 -12.788 2.226 1.00 1.95 O ATOM 0 H GLY A 27 -2.526 -13.897 0.228 1.00 1.99 H new ATOM 0 HA2 GLY A 27 -4.568 -13.057 -0.180 1.00 2.58 H new ATOM 0 HA3 GLY A 27 -5.239 -14.494 0.566 1.00 2.58 H new ATOM 395 N GLU A 28 -4.061 -12.153 2.567 1.00 1.31 N ATOM 396 CA GLU A 28 -4.320 -11.138 3.577 1.00 1.32 C ATOM 397 C GLU A 28 -5.192 -10.028 2.990 1.00 1.22 C ATOM 398 O GLU A 28 -5.345 -9.908 1.774 1.00 1.38 O ATOM 399 CB GLU A 28 -2.979 -10.540 4.026 1.00 1.77 C ATOM 400 CG GLU A 28 -2.244 -11.440 5.024 1.00 2.33 C ATOM 401 CD GLU A 28 -2.758 -11.174 6.438 1.00 3.36 C ATOM 402 OE1 GLU A 28 -3.846 -11.691 6.763 1.00 4.26 O ATOM 403 OE2 GLU A 28 -2.086 -10.390 7.148 1.00 4.17 O ATOM 0 H GLU A 28 -3.067 -12.303 2.396 1.00 1.31 H new ATOM 0 HA GLU A 28 -4.838 -11.588 4.424 1.00 1.32 H new ATOM 0 HB2 GLU A 28 -2.346 -10.377 3.153 1.00 1.77 H new ATOM 0 HB3 GLU A 28 -3.153 -9.565 4.480 1.00 1.77 H new ATOM 0 HG2 GLU A 28 -2.396 -12.487 4.763 1.00 2.33 H new ATOM 0 HG3 GLU A 28 -1.171 -11.252 4.976 1.00 2.33 H new ATOM 410 N ASP A 29 -5.720 -9.155 3.845 1.00 1.38 N ATOM 411 CA ASP A 29 -6.359 -7.946 3.365 1.00 1.57 C ATOM 412 C ASP A 29 -5.346 -7.120 2.577 1.00 1.19 C ATOM 413 O ASP A 29 -4.236 -6.868 3.040 1.00 1.21 O ATOM 414 CB ASP A 29 -6.869 -7.084 4.519 1.00 2.12 C ATOM 415 CG ASP A 29 -8.131 -7.600 5.191 1.00 2.91 C ATOM 416 OD1 ASP A 29 -8.053 -8.664 5.837 1.00 3.94 O ATOM 417 OD2 ASP A 29 -9.150 -6.884 5.056 1.00 3.36 O ATOM 0 H ASP A 29 -5.716 -9.265 4.859 1.00 1.38 H new ATOM 0 HA ASP A 29 -7.202 -8.243 2.741 1.00 1.57 H new ATOM 0 HB2 ASP A 29 -6.082 -7.003 5.269 1.00 2.12 H new ATOM 0 HB3 ASP A 29 -7.058 -6.077 4.146 1.00 2.12 H new ATOM 422 N VAL A 30 -5.743 -6.626 1.409 1.00 1.28 N ATOM 423 CA VAL A 30 -4.946 -5.676 0.651 1.00 1.15 C ATOM 424 C VAL A 30 -5.900 -4.637 0.077 1.00 1.17 C ATOM 425 O VAL A 30 -7.072 -4.916 -0.166 1.00 1.56 O ATOM 426 CB VAL A 30 -4.136 -6.371 -0.459 1.00 1.21 C ATOM 427 CG1 VAL A 30 -3.005 -5.465 -0.955 1.00 2.40 C ATOM 428 CG2 VAL A 30 -3.484 -7.681 -0.005 1.00 2.68 C ATOM 0 H VAL A 30 -6.626 -6.875 0.964 1.00 1.28 H new ATOM 0 HA VAL A 30 -4.213 -5.199 1.302 1.00 1.15 H new ATOM 0 HB VAL A 30 -4.860 -6.584 -1.246 1.00 1.21 H new ATOM 0 HG11 VAL A 30 -2.446 -5.977 -1.739 1.00 2.40 H new ATOM 0 HG12 VAL A 30 -3.426 -4.542 -1.353 1.00 2.40 H new ATOM 0 HG13 VAL A 30 -2.336 -5.231 -0.127 1.00 2.40 H new ATOM 0 HG21 VAL A 30 -2.929 -8.118 -0.835 1.00 2.68 H new ATOM 0 HG22 VAL A 30 -2.802 -7.481 0.822 1.00 2.68 H new ATOM 0 HG23 VAL A 30 -4.256 -8.377 0.322 1.00 2.68 H new ATOM 438 N ARG A 31 -5.394 -3.430 -0.165 1.00 0.91 N ATOM 439 CA ARG A 31 -6.113 -2.406 -0.899 1.00 0.81 C ATOM 440 C ARG A 31 -5.069 -1.697 -1.747 1.00 0.79 C ATOM 441 O ARG A 31 -4.221 -0.991 -1.207 1.00 1.20 O ATOM 442 CB ARG A 31 -6.834 -1.456 0.074 1.00 0.87 C ATOM 443 CG ARG A 31 -7.736 -0.447 -0.653 1.00 0.98 C ATOM 444 CD ARG A 31 -9.027 -1.075 -1.194 1.00 1.96 C ATOM 445 NE ARG A 31 -10.021 -1.278 -0.130 1.00 2.57 N ATOM 446 CZ ARG A 31 -11.351 -1.232 -0.266 1.00 3.39 C ATOM 447 NH1 ARG A 31 -12.122 -1.286 0.818 1.00 4.40 N ATOM 448 NH2 ARG A 31 -11.902 -1.136 -1.477 1.00 4.15 N ATOM 0 H ARG A 31 -4.468 -3.139 0.147 1.00 0.91 H new ATOM 0 HA ARG A 31 -6.895 -2.820 -1.535 1.00 0.81 H new ATOM 0 HB2 ARG A 31 -7.435 -2.041 0.770 1.00 0.87 H new ATOM 0 HB3 ARG A 31 -6.094 -0.917 0.666 1.00 0.87 H new ATOM 0 HG2 ARG A 31 -7.992 0.362 0.031 1.00 0.98 H new ATOM 0 HG3 ARG A 31 -7.181 -0.002 -1.479 1.00 0.98 H new ATOM 0 HD2 ARG A 31 -9.448 -0.432 -1.967 1.00 1.96 H new ATOM 0 HD3 ARG A 31 -8.797 -2.031 -1.664 1.00 1.96 H new ATOM 0 HE ARG A 31 -9.661 -1.473 0.804 1.00 2.57 H new ATOM 0 HH11 ARG A 31 -11.698 -1.362 1.742 1.00 4.40 H new ATOM 0 HH12 ARG A 31 -13.137 -1.252 0.724 1.00 4.40 H new ATOM 0 HH21 ARG A 31 -11.309 -1.097 -2.306 1.00 4.15 H new ATOM 0 HH22 ARG A 31 -12.917 -1.101 -1.574 1.00 4.15 H new ATOM 462 N ARG A 32 -5.070 -1.946 -3.056 1.00 0.64 N ATOM 463 CA ARG A 32 -4.189 -1.235 -3.971 1.00 0.64 C ATOM 464 C ARG A 32 -4.820 0.107 -4.299 1.00 0.61 C ATOM 465 O ARG A 32 -6.037 0.189 -4.453 1.00 0.98 O ATOM 466 CB ARG A 32 -3.914 -2.066 -5.235 1.00 0.82 C ATOM 467 CG ARG A 32 -5.163 -2.390 -6.073 1.00 1.28 C ATOM 468 CD ARG A 32 -5.380 -1.371 -7.196 1.00 1.10 C ATOM 469 NE ARG A 32 -6.628 -1.638 -7.922 1.00 1.49 N ATOM 470 CZ ARG A 32 -7.077 -0.898 -8.943 1.00 1.71 C ATOM 471 NH1 ARG A 32 -8.222 -1.223 -9.548 1.00 2.23 N ATOM 472 NH2 ARG A 32 -6.377 0.160 -9.354 1.00 2.31 N ATOM 0 H ARG A 32 -5.673 -2.636 -3.503 1.00 0.64 H new ATOM 0 HA ARG A 32 -3.220 -1.068 -3.500 1.00 0.64 H new ATOM 0 HB2 ARG A 32 -3.203 -1.527 -5.861 1.00 0.82 H new ATOM 0 HB3 ARG A 32 -3.436 -3.001 -4.942 1.00 0.82 H new ATOM 0 HG2 ARG A 32 -5.063 -3.387 -6.502 1.00 1.28 H new ATOM 0 HG3 ARG A 32 -6.040 -2.408 -5.425 1.00 1.28 H new ATOM 0 HD2 ARG A 32 -5.408 -0.365 -6.777 1.00 1.10 H new ATOM 0 HD3 ARG A 32 -4.539 -1.405 -7.889 1.00 1.10 H new ATOM 0 HE ARG A 32 -7.189 -2.438 -7.630 1.00 1.49 H new ATOM 0 HH11 ARG A 32 -8.753 -2.034 -9.232 1.00 2.23 H new ATOM 0 HH12 ARG A 32 -8.565 -0.660 -10.326 1.00 2.23 H new ATOM 0 HH21 ARG A 32 -5.502 0.404 -8.891 1.00 2.31 H new ATOM 0 HH22 ARG A 32 -6.717 0.726 -10.132 1.00 2.31 H new ATOM 486 N LEU A 33 -3.998 1.144 -4.427 1.00 0.54 N ATOM 487 CA LEU A 33 -4.445 2.477 -4.785 1.00 0.68 C ATOM 488 C LEU A 33 -4.342 2.668 -6.303 1.00 0.75 C ATOM 489 O LEU A 33 -3.848 1.779 -7.003 1.00 0.82 O ATOM 490 CB LEU A 33 -3.641 3.547 -4.023 1.00 0.83 C ATOM 491 CG LEU A 33 -2.676 3.087 -2.918 1.00 0.71 C ATOM 492 CD1 LEU A 33 -1.637 4.138 -2.525 1.00 1.84 C ATOM 493 CD2 LEU A 33 -3.451 2.636 -1.677 1.00 1.32 C ATOM 0 H LEU A 33 -2.991 1.077 -4.282 1.00 0.54 H new ATOM 0 HA LEU A 33 -5.490 2.593 -4.496 1.00 0.68 H new ATOM 0 HB2 LEU A 33 -3.063 4.112 -4.755 1.00 0.83 H new ATOM 0 HB3 LEU A 33 -4.353 4.241 -3.575 1.00 0.83 H new ATOM 0 HG LEU A 33 -2.125 2.247 -3.341 1.00 0.71 H new ATOM 0 HD11 LEU A 33 -0.994 3.738 -1.741 1.00 1.84 H new ATOM 0 HD12 LEU A 33 -1.032 4.395 -3.395 1.00 1.84 H new ATOM 0 HD13 LEU A 33 -2.143 5.031 -2.159 1.00 1.84 H new ATOM 0 HD21 LEU A 33 -2.750 2.314 -0.907 1.00 1.32 H new ATOM 0 HD22 LEU A 33 -4.049 3.466 -1.300 1.00 1.32 H new ATOM 0 HD23 LEU A 33 -4.107 1.806 -1.939 1.00 1.32 H new ATOM 505 N PRO A 34 -4.772 3.821 -6.841 1.00 0.89 N ATOM 506 CA PRO A 34 -4.666 4.086 -8.264 1.00 1.11 C ATOM 507 C PRO A 34 -3.210 4.269 -8.699 1.00 1.15 C ATOM 508 O PRO A 34 -2.887 3.965 -9.843 1.00 1.54 O ATOM 509 CB PRO A 34 -5.520 5.328 -8.527 1.00 1.34 C ATOM 510 CG PRO A 34 -5.521 6.059 -7.188 1.00 1.24 C ATOM 511 CD PRO A 34 -5.427 4.933 -6.161 1.00 1.00 C ATOM 0 HA PRO A 34 -5.026 3.243 -8.854 1.00 1.11 H new ATOM 0 HB2 PRO A 34 -5.096 5.945 -9.319 1.00 1.34 H new ATOM 0 HB3 PRO A 34 -6.530 5.061 -8.838 1.00 1.34 H new ATOM 0 HG2 PRO A 34 -4.679 6.747 -7.107 1.00 1.24 H new ATOM 0 HG3 PRO A 34 -6.428 6.648 -7.054 1.00 1.24 H new ATOM 0 HD2 PRO A 34 -4.855 5.248 -5.288 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -6.417 4.645 -5.806 1.00 1.00 H new ATOM 519 N CYS A 35 -2.300 4.685 -7.805 1.00 0.86 N ATOM 520 CA CYS A 35 -0.902 4.923 -8.163 1.00 0.96 C ATOM 521 C CYS A 35 -0.087 3.623 -8.034 1.00 0.98 C ATOM 522 O CYS A 35 1.110 3.660 -7.700 1.00 1.06 O ATOM 523 CB CYS A 35 -0.352 6.059 -7.277 1.00 0.89 C ATOM 524 SG CYS A 35 0.352 5.486 -5.694 1.00 1.18 S ATOM 0 H CYS A 35 -2.514 4.863 -6.824 1.00 0.86 H new ATOM 0 HA CYS A 35 -0.821 5.235 -9.204 1.00 0.96 H new ATOM 0 HB2 CYS A 35 0.416 6.599 -7.831 1.00 0.89 H new ATOM 0 HB3 CYS A 35 -1.155 6.767 -7.071 1.00 0.89 H new ATOM 529 N MET A 36 -0.764 2.490 -8.254 1.00 1.06 N ATOM 530 CA MET A 36 -0.298 1.123 -8.144 1.00 1.23 C ATOM 531 C MET A 36 0.685 0.958 -6.998 1.00 1.18 C ATOM 532 O MET A 36 1.890 0.812 -7.176 1.00 1.36 O ATOM 533 CB MET A 36 0.230 0.633 -9.493 1.00 1.58 C ATOM 534 CG MET A 36 -0.951 0.519 -10.461 1.00 1.76 C ATOM 535 SD MET A 36 -0.496 0.460 -12.210 1.00 2.08 S ATOM 536 CE MET A 36 -1.831 1.502 -12.855 1.00 2.48 C ATOM 0 H MET A 36 -1.743 2.522 -8.540 1.00 1.06 H new ATOM 0 HA MET A 36 -1.139 0.478 -7.889 1.00 1.23 H new ATOM 0 HB2 MET A 36 0.975 1.326 -9.883 1.00 1.58 H new ATOM 0 HB3 MET A 36 0.722 -0.333 -9.380 1.00 1.58 H new ATOM 0 HG2 MET A 36 -1.517 -0.380 -10.217 1.00 1.76 H new ATOM 0 HG3 MET A 36 -1.616 1.368 -10.302 1.00 1.76 H new ATOM 0 HE1 MET A 36 -1.731 1.594 -13.936 1.00 2.48 H new ATOM 0 HE2 MET A 36 -2.793 1.049 -12.617 1.00 2.48 H new ATOM 0 HE3 MET A 36 -1.773 2.491 -12.400 1.00 2.48 H new ATOM 546 N HIS A 37 0.128 0.967 -5.793 1.00 1.04 N ATOM 547 CA HIS A 37 0.848 0.645 -4.585 1.00 1.14 C ATOM 548 C HIS A 37 -0.082 -0.250 -3.785 1.00 1.15 C ATOM 549 O HIS A 37 -1.146 0.186 -3.357 1.00 1.58 O ATOM 550 CB HIS A 37 1.242 1.939 -3.856 1.00 1.10 C ATOM 551 CG HIS A 37 2.677 2.298 -4.137 1.00 1.32 C ATOM 552 ND1 HIS A 37 3.158 3.170 -5.118 1.00 1.21 N ATOM 553 CD2 HIS A 37 3.737 1.715 -3.503 1.00 1.76 C ATOM 554 CE1 HIS A 37 4.493 3.083 -5.053 1.00 1.57 C ATOM 555 NE2 HIS A 37 4.874 2.222 -4.090 1.00 1.89 N ATOM 0 H HIS A 37 -0.852 1.203 -5.634 1.00 1.04 H new ATOM 0 HA HIS A 37 1.787 0.122 -4.765 1.00 1.14 H new ATOM 0 HB2 HIS A 37 0.590 2.753 -4.174 1.00 1.10 H new ATOM 0 HB3 HIS A 37 1.097 1.815 -2.783 1.00 1.10 H new ATOM 0 HD1 HIS A 37 2.608 3.751 -5.751 1.00 1.21 H new ATOM 0 HD2 HIS A 37 3.692 0.996 -2.698 1.00 1.76 H new ATOM 0 HE1 HIS A 37 5.173 3.630 -5.688 1.00 1.57 H new ATOM 563 N LEU A 38 0.259 -1.528 -3.654 1.00 0.98 N ATOM 564 CA LEU A 38 -0.462 -2.393 -2.740 1.00 1.05 C ATOM 565 C LEU A 38 0.182 -2.258 -1.372 1.00 1.06 C ATOM 566 O LEU A 38 1.374 -1.974 -1.262 1.00 1.29 O ATOM 567 CB LEU A 38 -0.527 -3.821 -3.276 1.00 1.40 C ATOM 568 CG LEU A 38 0.758 -4.614 -3.050 1.00 1.25 C ATOM 569 CD1 LEU A 38 0.728 -5.369 -1.721 1.00 2.52 C ATOM 570 CD2 LEU A 38 0.870 -5.635 -4.166 1.00 1.65 C ATOM 0 H LEU A 38 1.019 -1.979 -4.163 1.00 0.98 H new ATOM 0 HA LEU A 38 -1.506 -2.096 -2.645 1.00 1.05 H new ATOM 0 HB2 LEU A 38 -1.356 -4.343 -2.798 1.00 1.40 H new ATOM 0 HB3 LEU A 38 -0.743 -3.791 -4.344 1.00 1.40 H new ATOM 0 HG LEU A 38 1.600 -3.922 -3.035 1.00 1.25 H new ATOM 0 HD11 LEU A 38 1.659 -5.922 -1.595 1.00 2.52 H new ATOM 0 HD12 LEU A 38 0.614 -4.659 -0.902 1.00 2.52 H new ATOM 0 HD13 LEU A 38 -0.111 -6.065 -1.717 1.00 2.52 H new ATOM 0 HD21 LEU A 38 1.780 -6.220 -4.034 1.00 1.65 H new ATOM 0 HD22 LEU A 38 0.005 -6.298 -4.140 1.00 1.65 H new ATOM 0 HD23 LEU A 38 0.905 -5.121 -5.127 1.00 1.65 H new ATOM 582 N PHE A 39 -0.620 -2.484 -0.336 1.00 1.03 N ATOM 583 CA PHE A 39 -0.166 -2.452 1.037 1.00 1.16 C ATOM 584 C PHE A 39 -0.834 -3.607 1.785 1.00 1.28 C ATOM 585 O PHE A 39 -0.425 -4.746 1.602 1.00 2.51 O ATOM 586 CB PHE A 39 -0.438 -1.070 1.640 1.00 1.40 C ATOM 587 CG PHE A 39 0.327 0.086 1.011 1.00 1.55 C ATOM 588 CD1 PHE A 39 1.733 0.088 0.971 1.00 2.01 C ATOM 589 CD2 PHE A 39 -0.369 1.219 0.555 1.00 3.20 C ATOM 590 CE1 PHE A 39 2.433 1.223 0.525 1.00 2.09 C ATOM 591 CE2 PHE A 39 0.327 2.373 0.161 1.00 3.64 C ATOM 592 CZ PHE A 39 1.731 2.377 0.138 1.00 2.38 C ATOM 0 H PHE A 39 -1.613 -2.696 -0.435 1.00 1.03 H new ATOM 0 HA PHE A 39 0.912 -2.597 1.114 1.00 1.16 H new ATOM 0 HB2 PHE A 39 -1.505 -0.862 1.559 1.00 1.40 H new ATOM 0 HB3 PHE A 39 -0.199 -1.104 2.703 1.00 1.40 H new ATOM 0 HD1 PHE A 39 2.279 -0.789 1.285 1.00 2.01 H new ATOM 0 HD2 PHE A 39 -1.448 1.202 0.507 1.00 3.20 H new ATOM 0 HE1 PHE A 39 3.512 1.208 0.480 1.00 2.09 H new ATOM 0 HE2 PHE A 39 -0.219 3.260 -0.125 1.00 3.64 H new ATOM 0 HZ PHE A 39 2.267 3.261 -0.175 1.00 2.38 H new ATOM 602 N HIS A 40 -1.851 -3.352 2.616 1.00 1.15 N ATOM 603 CA HIS A 40 -2.392 -4.382 3.510 1.00 0.99 C ATOM 604 C HIS A 40 -3.817 -4.035 3.953 1.00 1.36 C ATOM 605 O HIS A 40 -4.246 -4.473 5.014 1.00 3.34 O ATOM 606 CB HIS A 40 -1.495 -4.407 4.749 1.00 1.04 C ATOM 607 CG HIS A 40 -1.296 -5.697 5.498 1.00 0.88 C ATOM 608 ND1 HIS A 40 -0.230 -5.846 6.370 1.00 0.92 N ATOM 609 CD2 HIS A 40 -2.080 -6.811 5.544 1.00 1.10 C ATOM 610 CE1 HIS A 40 -0.370 -7.054 6.934 1.00 1.29 C ATOM 611 NE2 HIS A 40 -1.473 -7.659 6.450 1.00 1.38 N ATOM 0 H HIS A 40 -2.314 -2.446 2.688 1.00 1.15 H new ATOM 0 HA HIS A 40 -2.418 -5.342 2.995 1.00 0.99 H new ATOM 0 HB2 HIS A 40 -0.510 -4.051 4.446 1.00 1.04 H new ATOM 0 HB3 HIS A 40 -1.894 -3.678 5.455 1.00 1.04 H new ATOM 0 HD2 HIS A 40 -2.988 -6.993 4.988 1.00 1.10 H new ATOM 0 HE1 HIS A 40 0.300 -7.479 7.666 1.00 1.29 H new ATOM 0 HE2 HIS A 40 -1.804 -8.588 6.709 1.00 1.38 H new ATOM 619 N GLN A 41 -4.509 -3.171 3.198 1.00 0.87 N ATOM 620 CA GLN A 41 -5.743 -2.487 3.580 1.00 0.81 C ATOM 621 C GLN A 41 -5.607 -1.678 4.874 1.00 0.91 C ATOM 622 O GLN A 41 -5.585 -0.455 4.827 1.00 1.29 O ATOM 623 CB GLN A 41 -6.924 -3.459 3.609 1.00 0.85 C ATOM 624 CG GLN A 41 -8.256 -2.725 3.816 1.00 1.18 C ATOM 625 CD GLN A 41 -9.434 -3.391 3.107 1.00 1.54 C ATOM 626 OE1 GLN A 41 -10.096 -2.745 2.295 1.00 2.58 O ATOM 627 NE2 GLN A 41 -9.734 -4.654 3.389 1.00 2.47 N ATOM 0 H GLN A 41 -4.204 -2.920 2.257 1.00 0.87 H new ATOM 0 HA GLN A 41 -5.950 -1.748 2.806 1.00 0.81 H new ATOM 0 HB2 GLN A 41 -6.958 -4.019 2.674 1.00 0.85 H new ATOM 0 HB3 GLN A 41 -6.779 -4.184 4.410 1.00 0.85 H new ATOM 0 HG2 GLN A 41 -8.469 -2.669 4.884 1.00 1.18 H new ATOM 0 HG3 GLN A 41 -8.157 -1.701 3.456 1.00 1.18 H new ATOM 0 HE21 GLN A 41 -9.173 -5.173 4.065 1.00 2.47 H new ATOM 0 HE22 GLN A 41 -10.525 -5.105 2.930 1.00 2.47 H new ATOM 636 N VAL A 42 -5.534 -2.321 6.035 1.00 0.96 N ATOM 637 CA VAL A 42 -5.453 -1.616 7.302 1.00 1.10 C ATOM 638 C VAL A 42 -4.161 -0.795 7.377 1.00 0.97 C ATOM 639 O VAL A 42 -4.212 0.361 7.783 1.00 1.09 O ATOM 640 CB VAL A 42 -5.621 -2.609 8.462 1.00 1.41 C ATOM 641 CG1 VAL A 42 -5.677 -1.873 9.804 1.00 1.65 C ATOM 642 CG2 VAL A 42 -6.930 -3.398 8.296 1.00 1.61 C ATOM 0 H VAL A 42 -5.530 -3.337 6.121 1.00 0.96 H new ATOM 0 HA VAL A 42 -6.269 -0.898 7.384 1.00 1.10 H new ATOM 0 HB VAL A 42 -4.765 -3.284 8.448 1.00 1.41 H new ATOM 0 HG11 VAL A 42 -5.796 -2.596 10.611 1.00 1.65 H new ATOM 0 HG12 VAL A 42 -4.753 -1.314 9.951 1.00 1.65 H new ATOM 0 HG13 VAL A 42 -6.522 -1.184 9.806 1.00 1.65 H new ATOM 0 HG21 VAL A 42 -7.040 -4.099 9.123 1.00 1.61 H new ATOM 0 HG22 VAL A 42 -7.773 -2.707 8.292 1.00 1.61 H new ATOM 0 HG23 VAL A 42 -6.907 -3.948 7.355 1.00 1.61 H new ATOM 652 N CYS A 43 -3.008 -1.346 6.966 1.00 0.89 N ATOM 653 CA CYS A 43 -1.729 -0.649 7.114 1.00 0.94 C ATOM 654 C CYS A 43 -1.753 0.718 6.415 1.00 0.76 C ATOM 655 O CYS A 43 -1.202 1.691 6.928 1.00 0.76 O ATOM 656 CB CYS A 43 -0.589 -1.470 6.504 1.00 1.14 C ATOM 657 SG CYS A 43 -0.111 -2.880 7.545 1.00 1.52 S ATOM 0 H CYS A 43 -2.939 -2.266 6.532 1.00 0.89 H new ATOM 0 HA CYS A 43 -1.567 -0.513 8.183 1.00 0.94 H new ATOM 0 HB2 CYS A 43 -0.893 -1.834 5.522 1.00 1.14 H new ATOM 0 HB3 CYS A 43 0.277 -0.826 6.351 1.00 1.14 H new ATOM 662 N VAL A 44 -2.301 0.798 5.199 1.00 0.75 N ATOM 663 CA VAL A 44 -2.384 2.085 4.522 1.00 0.89 C ATOM 664 C VAL A 44 -3.141 3.090 5.392 1.00 0.94 C ATOM 665 O VAL A 44 -2.676 4.218 5.544 1.00 1.00 O ATOM 666 CB VAL A 44 -2.893 1.967 3.075 1.00 1.09 C ATOM 667 CG1 VAL A 44 -4.134 1.104 2.879 1.00 1.48 C ATOM 668 CG2 VAL A 44 -3.155 3.334 2.434 1.00 2.36 C ATOM 0 H VAL A 44 -2.683 0.008 4.679 1.00 0.75 H new ATOM 0 HA VAL A 44 -1.376 2.483 4.400 1.00 0.89 H new ATOM 0 HB VAL A 44 -2.067 1.459 2.578 1.00 1.09 H new ATOM 0 HG11 VAL A 44 -4.405 1.091 1.823 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -3.927 0.087 3.213 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -4.959 1.516 3.460 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -3.512 3.195 1.414 1.00 2.36 H new ATOM 0 HG22 VAL A 44 -3.908 3.869 3.013 1.00 2.36 H new ATOM 0 HG23 VAL A 44 -2.231 3.912 2.419 1.00 2.36 H new ATOM 678 N ASP A 45 -4.225 2.690 6.060 1.00 1.01 N ATOM 679 CA ASP A 45 -4.904 3.564 7.019 1.00 1.23 C ATOM 680 C ASP A 45 -4.213 3.548 8.390 1.00 1.17 C ATOM 681 O ASP A 45 -4.854 3.551 9.437 1.00 1.28 O ATOM 682 CB ASP A 45 -6.377 3.165 7.141 1.00 1.47 C ATOM 683 CG ASP A 45 -7.202 4.296 7.762 1.00 2.35 C ATOM 684 OD1 ASP A 45 -8.297 3.990 8.282 1.00 2.82 O ATOM 685 OD2 ASP A 45 -6.768 5.465 7.627 1.00 3.36 O ATOM 0 H ASP A 45 -4.651 1.769 5.955 1.00 1.01 H new ATOM 0 HA ASP A 45 -4.847 4.586 6.645 1.00 1.23 H new ATOM 0 HB2 ASP A 45 -6.774 2.919 6.156 1.00 1.47 H new ATOM 0 HB3 ASP A 45 -6.465 2.267 7.753 1.00 1.47 H new ATOM 690 N GLN A 46 -2.881 3.542 8.390 1.00 1.06 N ATOM 691 CA GLN A 46 -2.053 3.554 9.581 1.00 1.13 C ATOM 692 C GLN A 46 -0.869 4.479 9.295 1.00 1.23 C ATOM 693 O GLN A 46 -0.700 5.499 9.956 1.00 1.43 O ATOM 694 CB GLN A 46 -1.675 2.105 9.946 1.00 1.02 C ATOM 695 CG GLN A 46 -1.375 1.905 11.434 1.00 1.23 C ATOM 696 CD GLN A 46 0.109 2.066 11.748 1.00 1.85 C ATOM 697 OE1 GLN A 46 0.709 3.094 11.472 1.00 2.95 O ATOM 698 NE2 GLN A 46 0.738 1.044 12.316 1.00 2.69 N ATOM 0 H GLN A 46 -2.336 3.528 7.528 1.00 1.06 H new ATOM 0 HA GLN A 46 -2.564 3.946 10.460 1.00 1.13 H new ATOM 0 HB2 GLN A 46 -2.490 1.442 9.656 1.00 1.02 H new ATOM 0 HB3 GLN A 46 -0.801 1.809 9.365 1.00 1.02 H new ATOM 0 HG2 GLN A 46 -1.949 2.624 12.019 1.00 1.23 H new ATOM 0 HG3 GLN A 46 -1.704 0.912 11.739 1.00 1.23 H new ATOM 0 HE21 GLN A 46 0.226 0.191 12.541 1.00 2.69 H new ATOM 0 HE22 GLN A 46 1.734 1.112 12.527 1.00 2.69 H new ATOM 707 N ARG A 47 -0.094 4.196 8.245 1.00 1.12 N ATOM 708 CA ARG A 47 0.975 5.104 7.833 1.00 1.19 C ATOM 709 C ARG A 47 0.438 6.355 7.145 1.00 1.30 C ATOM 710 O ARG A 47 1.005 7.426 7.334 1.00 1.50 O ATOM 711 CB ARG A 47 1.975 4.363 6.946 1.00 1.04 C ATOM 712 CG ARG A 47 3.186 5.198 6.504 1.00 1.15 C ATOM 713 CD ARG A 47 4.075 4.340 5.593 1.00 1.26 C ATOM 714 NE ARG A 47 5.448 4.855 5.490 1.00 1.57 N ATOM 715 CZ ARG A 47 6.463 4.165 4.950 1.00 2.14 C ATOM 716 NH1 ARG A 47 7.711 4.628 5.039 1.00 2.55 N ATOM 717 NH2 ARG A 47 6.224 3.009 4.328 1.00 2.82 N ATOM 0 H ARG A 47 -0.186 3.357 7.673 1.00 1.12 H new ATOM 0 HA ARG A 47 1.489 5.446 8.731 1.00 1.19 H new ATOM 0 HB2 ARG A 47 2.333 3.484 7.482 1.00 1.04 H new ATOM 0 HB3 ARG A 47 1.455 4.004 6.058 1.00 1.04 H new ATOM 0 HG2 ARG A 47 2.855 6.092 5.975 1.00 1.15 H new ATOM 0 HG3 ARG A 47 3.750 5.534 7.374 1.00 1.15 H new ATOM 0 HD2 ARG A 47 4.102 3.320 5.975 1.00 1.26 H new ATOM 0 HD3 ARG A 47 3.633 4.296 4.598 1.00 1.26 H new ATOM 0 HE ARG A 47 5.639 5.790 5.850 1.00 1.57 H new ATOM 0 HH11 ARG A 47 7.895 5.509 5.519 1.00 2.55 H new ATOM 0 HH12 ARG A 47 8.481 4.101 4.627 1.00 2.55 H new ATOM 0 HH21 ARG A 47 5.271 2.652 4.264 1.00 2.82 H new ATOM 0 HH22 ARG A 47 6.995 2.482 3.916 1.00 2.82 H new ATOM 731 N LEU A 48 -0.565 6.230 6.270 1.00 1.22 N ATOM 732 CA LEU A 48 -0.968 7.364 5.445 1.00 1.41 C ATOM 733 C LEU A 48 -1.891 8.292 6.227 1.00 1.73 C ATOM 734 O LEU A 48 -1.640 9.489 6.200 1.00 2.97 O ATOM 735 CB LEU A 48 -1.615 6.942 4.115 1.00 1.34 C ATOM 736 CG LEU A 48 -0.663 6.353 3.058 1.00 1.13 C ATOM 737 CD1 LEU A 48 0.328 7.395 2.532 1.00 1.12 C ATOM 738 CD2 LEU A 48 0.128 5.136 3.551 1.00 1.17 C ATOM 0 H LEU A 48 -1.100 5.375 6.119 1.00 1.22 H new ATOM 0 HA LEU A 48 -0.057 7.902 5.185 1.00 1.41 H new ATOM 0 HB2 LEU A 48 -2.390 6.205 4.328 1.00 1.34 H new ATOM 0 HB3 LEU A 48 -2.112 7.811 3.684 1.00 1.34 H new ATOM 0 HG LEU A 48 -1.322 6.027 2.254 1.00 1.13 H new ATOM 0 HD11 LEU A 48 0.979 6.935 1.789 1.00 1.12 H new ATOM 0 HD12 LEU A 48 -0.219 8.219 2.074 1.00 1.12 H new ATOM 0 HD13 LEU A 48 0.930 7.774 3.358 1.00 1.12 H new ATOM 0 HD21 LEU A 48 0.777 4.776 2.753 1.00 1.17 H new ATOM 0 HD22 LEU A 48 0.734 5.420 4.411 1.00 1.17 H new ATOM 0 HD23 LEU A 48 -0.564 4.345 3.841 1.00 1.17 H new ATOM 750 N ILE A 49 -2.941 7.752 6.872 1.00 0.92 N ATOM 751 CA ILE A 49 -3.955 8.451 7.683 1.00 1.01 C ATOM 752 C ILE A 49 -4.236 9.868 7.167 1.00 0.82 C ATOM 753 O ILE A 49 -3.533 10.816 7.511 1.00 1.53 O ATOM 754 CB ILE A 49 -3.559 8.443 9.179 1.00 1.61 C ATOM 755 CG1 ILE A 49 -3.621 6.996 9.703 1.00 1.51 C ATOM 756 CG2 ILE A 49 -4.489 9.320 10.039 1.00 2.67 C ATOM 757 CD1 ILE A 49 -3.163 6.866 11.161 1.00 3.03 C ATOM 0 H ILE A 49 -3.115 6.748 6.838 1.00 0.92 H new ATOM 0 HA ILE A 49 -4.892 7.903 7.584 1.00 1.01 H new ATOM 0 HB ILE A 49 -2.551 8.852 9.255 1.00 1.61 H new ATOM 0 HG12 ILE A 49 -4.643 6.627 9.615 1.00 1.51 H new ATOM 0 HG13 ILE A 49 -2.997 6.361 9.074 1.00 1.51 H new ATOM 0 HG21 ILE A 49 -4.168 9.279 11.080 1.00 2.67 H new ATOM 0 HG22 ILE A 49 -4.447 10.350 9.686 1.00 2.67 H new ATOM 0 HG23 ILE A 49 -5.512 8.951 9.961 1.00 2.67 H new ATOM 0 HD11 ILE A 49 -3.230 5.823 11.472 1.00 3.03 H new ATOM 0 HD12 ILE A 49 -2.131 7.206 11.250 1.00 3.03 H new ATOM 0 HD13 ILE A 49 -3.802 7.476 11.799 1.00 3.03 H new ATOM 769 N THR A 50 -5.261 10.019 6.323 1.00 2.58 N ATOM 770 CA THR A 50 -5.671 11.304 5.749 1.00 3.49 C ATOM 771 C THR A 50 -4.772 11.688 4.568 1.00 3.28 C ATOM 772 O THR A 50 -5.242 12.282 3.598 1.00 4.66 O ATOM 773 CB THR A 50 -5.725 12.408 6.824 1.00 4.34 C ATOM 774 OG1 THR A 50 -6.349 11.904 7.989 1.00 4.83 O ATOM 775 CG2 THR A 50 -6.513 13.635 6.366 1.00 6.10 C ATOM 0 H THR A 50 -5.839 9.238 6.014 1.00 2.58 H new ATOM 0 HA THR A 50 -6.684 11.194 5.361 1.00 3.49 H new ATOM 0 HB THR A 50 -4.695 12.709 7.017 1.00 4.34 H new ATOM 0 HG1 THR A 50 -6.381 12.606 8.672 1.00 4.83 H new ATOM 0 HG21 THR A 50 -6.519 14.381 7.161 1.00 6.10 H new ATOM 0 HG22 THR A 50 -6.045 14.057 5.476 1.00 6.10 H new ATOM 0 HG23 THR A 50 -7.537 13.344 6.134 1.00 6.10 H new ATOM 783 N ASN A 51 -3.474 11.371 4.611 1.00 1.72 N ATOM 784 CA ASN A 51 -2.607 11.638 3.475 1.00 1.47 C ATOM 785 C ASN A 51 -3.020 10.759 2.296 1.00 1.24 C ATOM 786 O ASN A 51 -3.487 9.637 2.485 1.00 1.42 O ATOM 787 CB ASN A 51 -1.141 11.407 3.852 1.00 1.39 C ATOM 788 CG ASN A 51 -0.260 12.437 3.164 1.00 1.62 C ATOM 789 OD1 ASN A 51 -0.220 12.531 1.940 1.00 1.50 O ATOM 790 ND2 ASN A 51 0.420 13.261 3.949 1.00 2.80 N ATOM 0 H ASN A 51 -3.012 10.936 5.410 1.00 1.72 H new ATOM 0 HA ASN A 51 -2.711 12.683 3.181 1.00 1.47 H new ATOM 0 HB2 ASN A 51 -1.019 11.476 4.933 1.00 1.39 H new ATOM 0 HB3 ASN A 51 -0.836 10.402 3.560 1.00 1.39 H new ATOM 0 HD21 ASN A 51 0.995 13.997 3.539 1.00 2.80 H new ATOM 0 HD22 ASN A 51 0.368 13.159 4.963 1.00 2.80 H new ATOM 797 N LYS A 52 -2.849 11.254 1.070 1.00 1.14 N ATOM 798 CA LYS A 52 -3.358 10.588 -0.118 1.00 1.17 C ATOM 799 C LYS A 52 -2.497 10.992 -1.303 1.00 1.02 C ATOM 800 O LYS A 52 -3.008 11.529 -2.280 1.00 1.28 O ATOM 801 CB LYS A 52 -4.844 10.948 -0.336 1.00 1.57 C ATOM 802 CG LYS A 52 -5.096 12.463 -0.387 1.00 2.11 C ATOM 803 CD LYS A 52 -5.909 12.851 -1.628 1.00 3.69 C ATOM 804 CE LYS A 52 -5.910 14.369 -1.814 1.00 4.98 C ATOM 805 NZ LYS A 52 -6.628 15.070 -0.729 1.00 4.89 N ATOM 0 H LYS A 52 -2.355 12.125 0.878 1.00 1.14 H new ATOM 0 HA LYS A 52 -3.307 9.506 -0.000 1.00 1.17 H new ATOM 0 HB2 LYS A 52 -5.188 10.497 -1.267 1.00 1.57 H new ATOM 0 HB3 LYS A 52 -5.439 10.514 0.468 1.00 1.57 H new ATOM 0 HG2 LYS A 52 -5.628 12.776 0.511 1.00 2.11 H new ATOM 0 HG3 LYS A 52 -4.143 12.992 -0.394 1.00 2.11 H new ATOM 0 HD2 LYS A 52 -5.487 12.371 -2.511 1.00 3.69 H new ATOM 0 HD3 LYS A 52 -6.933 12.490 -1.527 1.00 3.69 H new ATOM 0 HE2 LYS A 52 -4.882 14.728 -1.856 1.00 4.98 H new ATOM 0 HE3 LYS A 52 -6.373 14.615 -2.770 1.00 4.98 H new ATOM 0 HZ1 LYS A 52 -6.601 16.095 -0.900 1.00 4.89 H new ATOM 0 HZ2 LYS A 52 -7.617 14.750 -0.704 1.00 4.89 H new ATOM 0 HZ3 LYS A 52 -6.172 14.859 0.182 1.00 4.89 H new ATOM 819 N LYS A 53 -1.194 10.707 -1.259 1.00 0.72 N ATOM 820 CA LYS A 53 -0.330 10.928 -2.418 1.00 0.66 C ATOM 821 C LYS A 53 0.840 9.938 -2.396 1.00 0.49 C ATOM 822 O LYS A 53 1.481 9.801 -1.354 1.00 0.70 O ATOM 823 CB LYS A 53 0.108 12.401 -2.470 1.00 0.88 C ATOM 824 CG LYS A 53 1.017 12.823 -1.310 1.00 1.41 C ATOM 825 CD LYS A 53 2.485 12.846 -1.747 1.00 2.36 C ATOM 826 CE LYS A 53 3.414 12.820 -0.534 1.00 3.57 C ATOM 827 NZ LYS A 53 3.114 13.913 0.415 1.00 4.19 N ATOM 0 H LYS A 53 -0.718 10.326 -0.441 1.00 0.72 H new ATOM 0 HA LYS A 53 -0.876 10.736 -3.341 1.00 0.66 H new ATOM 0 HB2 LYS A 53 0.629 12.581 -3.410 1.00 0.88 H new ATOM 0 HB3 LYS A 53 -0.780 13.033 -2.471 1.00 0.88 H new ATOM 0 HG2 LYS A 53 0.724 13.811 -0.954 1.00 1.41 H new ATOM 0 HG3 LYS A 53 0.893 12.133 -0.475 1.00 1.41 H new ATOM 0 HD2 LYS A 53 2.692 11.988 -2.387 1.00 2.36 H new ATOM 0 HD3 LYS A 53 2.679 13.740 -2.340 1.00 2.36 H new ATOM 0 HE2 LYS A 53 3.319 11.861 -0.025 1.00 3.57 H new ATOM 0 HE3 LYS A 53 4.448 12.903 -0.867 1.00 3.57 H new ATOM 0 HZ1 LYS A 53 3.890 13.999 1.102 1.00 4.19 H new ATOM 0 HZ2 LYS A 53 3.013 14.807 -0.106 1.00 4.19 H new ATOM 0 HZ3 LYS A 53 2.228 13.703 0.918 1.00 4.19 H new ATOM 841 N CYS A 54 1.135 9.247 -3.506 1.00 0.65 N ATOM 842 CA CYS A 54 2.348 8.433 -3.598 1.00 0.63 C ATOM 843 C CYS A 54 3.530 9.414 -3.582 1.00 0.72 C ATOM 844 O CYS A 54 3.488 10.399 -4.320 1.00 0.84 O ATOM 845 CB CYS A 54 2.417 7.694 -4.948 1.00 0.90 C ATOM 846 SG CYS A 54 1.599 6.059 -4.978 1.00 0.92 S ATOM 0 H CYS A 54 0.554 9.237 -4.344 1.00 0.65 H new ATOM 0 HA CYS A 54 2.363 7.708 -2.784 1.00 0.63 H new ATOM 0 HB2 CYS A 54 1.964 8.324 -5.713 1.00 0.90 H new ATOM 0 HB3 CYS A 54 3.464 7.564 -5.221 1.00 0.90 H new ATOM 851 N PRO A 55 4.611 9.146 -2.834 1.00 1.10 N ATOM 852 CA PRO A 55 5.769 10.022 -2.802 1.00 1.50 C ATOM 853 C PRO A 55 6.471 10.048 -4.152 1.00 1.64 C ATOM 854 O PRO A 55 6.834 11.117 -4.630 1.00 2.62 O ATOM 855 CB PRO A 55 6.663 9.487 -1.679 1.00 1.99 C ATOM 856 CG PRO A 55 6.298 8.006 -1.599 1.00 1.95 C ATOM 857 CD PRO A 55 4.817 7.984 -1.983 1.00 1.43 C ATOM 0 HA PRO A 55 5.495 11.059 -2.607 1.00 1.50 H new ATOM 0 HB2 PRO A 55 7.720 9.627 -1.907 1.00 1.99 H new ATOM 0 HB3 PRO A 55 6.470 9.998 -0.736 1.00 1.99 H new ATOM 0 HG2 PRO A 55 6.899 7.407 -2.283 1.00 1.95 H new ATOM 0 HG3 PRO A 55 6.459 7.606 -0.598 1.00 1.95 H new ATOM 0 HD2 PRO A 55 4.563 7.064 -2.509 1.00 1.43 H new ATOM 0 HD3 PRO A 55 4.183 8.030 -1.098 1.00 1.43 H new ATOM 865 N ILE A 56 6.680 8.878 -4.758 1.00 1.52 N ATOM 866 CA ILE A 56 7.476 8.787 -5.972 1.00 1.75 C ATOM 867 C ILE A 56 6.562 8.832 -7.194 1.00 1.63 C ATOM 868 O ILE A 56 6.867 9.549 -8.142 1.00 2.32 O ATOM 869 CB ILE A 56 8.381 7.540 -5.930 1.00 2.12 C ATOM 870 CG1 ILE A 56 9.401 7.685 -4.784 1.00 3.29 C ATOM 871 CG2 ILE A 56 9.130 7.365 -7.261 1.00 2.73 C ATOM 872 CD1 ILE A 56 10.035 6.348 -4.386 1.00 4.11 C ATOM 0 H ILE A 56 6.309 7.988 -4.426 1.00 1.52 H new ATOM 0 HA ILE A 56 8.145 9.645 -6.046 1.00 1.75 H new ATOM 0 HB ILE A 56 7.756 6.662 -5.764 1.00 2.12 H new ATOM 0 HG12 ILE A 56 10.185 8.379 -5.086 1.00 3.29 H new ATOM 0 HG13 ILE A 56 8.907 8.121 -3.916 1.00 3.29 H new ATOM 0 HG21 ILE A 56 9.763 6.479 -7.209 1.00 2.73 H new ATOM 0 HG22 ILE A 56 8.410 7.250 -8.071 1.00 2.73 H new ATOM 0 HG23 ILE A 56 9.749 8.242 -7.448 1.00 2.73 H new ATOM 0 HD11 ILE A 56 10.745 6.509 -3.575 1.00 4.11 H new ATOM 0 HD12 ILE A 56 9.257 5.660 -4.055 1.00 4.11 H new ATOM 0 HD13 ILE A 56 10.555 5.922 -5.244 1.00 4.11 H new ATOM 884 N CYS A 57 5.437 8.101 -7.185 1.00 1.43 N ATOM 885 CA CYS A 57 4.522 8.111 -8.326 1.00 1.42 C ATOM 886 C CYS A 57 3.979 9.532 -8.534 1.00 1.46 C ATOM 887 O CYS A 57 3.589 9.875 -9.644 1.00 2.15 O ATOM 888 CB CYS A 57 3.336 7.146 -8.126 1.00 1.26 C ATOM 889 SG CYS A 57 3.759 5.679 -7.138 1.00 1.44 S ATOM 0 H CYS A 57 5.146 7.505 -6.410 1.00 1.43 H new ATOM 0 HA CYS A 57 5.083 7.780 -9.200 1.00 1.42 H new ATOM 0 HB2 CYS A 57 2.520 7.680 -7.639 1.00 1.26 H new ATOM 0 HB3 CYS A 57 2.970 6.825 -9.101 1.00 1.26 H new ATOM 0 HG CYS A 57 2.961 5.600 -6.114 1.00 1.44 H new ATOM 894 N ARG A 58 3.933 10.344 -7.464 1.00 1.46 N ATOM 895 CA ARG A 58 3.465 11.724 -7.493 1.00 1.44 C ATOM 896 C ARG A 58 2.063 11.787 -8.101 1.00 1.43 C ATOM 897 O ARG A 58 1.804 12.530 -9.045 1.00 1.82 O ATOM 898 CB ARG A 58 4.493 12.587 -8.241 1.00 1.78 C ATOM 899 CG ARG A 58 4.263 14.086 -8.008 1.00 1.76 C ATOM 900 CD ARG A 58 4.968 14.918 -9.086 1.00 2.25 C ATOM 901 NE ARG A 58 6.190 15.573 -8.596 1.00 3.23 N ATOM 902 CZ ARG A 58 7.049 16.243 -9.373 1.00 4.11 C ATOM 903 NH1 ARG A 58 8.080 16.893 -8.832 1.00 5.02 N ATOM 904 NH2 ARG A 58 6.871 16.268 -10.696 1.00 4.33 N ATOM 0 H ARG A 58 4.230 10.043 -6.536 1.00 1.46 H new ATOM 0 HA ARG A 58 3.379 12.126 -6.483 1.00 1.44 H new ATOM 0 HB2 ARG A 58 5.498 12.319 -7.914 1.00 1.78 H new ATOM 0 HB3 ARG A 58 4.438 12.373 -9.308 1.00 1.78 H new ATOM 0 HG2 ARG A 58 3.194 14.301 -8.017 1.00 1.76 H new ATOM 0 HG3 ARG A 58 4.636 14.367 -7.023 1.00 1.76 H new ATOM 0 HD2 ARG A 58 5.220 14.273 -9.928 1.00 2.25 H new ATOM 0 HD3 ARG A 58 4.280 15.677 -9.460 1.00 2.25 H new ATOM 0 HE ARG A 58 6.396 15.513 -7.599 1.00 3.23 H new ATOM 0 HH11 ARG A 58 8.217 16.881 -7.821 1.00 5.02 H new ATOM 0 HH12 ARG A 58 8.732 17.402 -9.429 1.00 5.02 H new ATOM 0 HH21 ARG A 58 6.081 15.777 -11.114 1.00 4.33 H new ATOM 0 HH22 ARG A 58 7.525 16.778 -11.289 1.00 4.33 H new ATOM 918 N VAL A 59 1.148 11.017 -7.520 1.00 1.20 N ATOM 919 CA VAL A 59 -0.243 10.936 -7.930 1.00 1.25 C ATOM 920 C VAL A 59 -1.066 11.031 -6.654 1.00 1.01 C ATOM 921 O VAL A 59 -0.703 10.420 -5.646 1.00 0.84 O ATOM 922 CB VAL A 59 -0.475 9.614 -8.685 1.00 1.37 C ATOM 923 CG1 VAL A 59 -1.952 9.214 -8.780 1.00 1.35 C ATOM 924 CG2 VAL A 59 0.073 9.710 -10.112 1.00 1.98 C ATOM 0 H VAL A 59 1.365 10.415 -6.726 1.00 1.20 H new ATOM 0 HA VAL A 59 -0.531 11.736 -8.612 1.00 1.25 H new ATOM 0 HB VAL A 59 0.049 8.854 -8.105 1.00 1.37 H new ATOM 0 HG11 VAL A 59 -2.040 8.274 -9.324 1.00 1.35 H new ATOM 0 HG12 VAL A 59 -2.361 9.092 -7.777 1.00 1.35 H new ATOM 0 HG13 VAL A 59 -2.506 9.991 -9.306 1.00 1.35 H new ATOM 0 HG21 VAL A 59 -0.099 8.768 -10.632 1.00 1.98 H new ATOM 0 HG22 VAL A 59 -0.434 10.515 -10.643 1.00 1.98 H new ATOM 0 HG23 VAL A 59 1.143 9.916 -10.078 1.00 1.98 H new ATOM 934 N ASP A 60 -2.158 11.796 -6.693 1.00 1.13 N ATOM 935 CA ASP A 60 -3.136 11.804 -5.619 1.00 1.09 C ATOM 936 C ASP A 60 -3.828 10.445 -5.613 1.00 1.19 C ATOM 937 O ASP A 60 -4.385 10.005 -6.613 1.00 1.33 O ATOM 938 CB ASP A 60 -4.159 12.934 -5.791 1.00 1.34 C ATOM 939 CG ASP A 60 -3.711 14.198 -5.059 1.00 1.33 C ATOM 940 OD1 ASP A 60 -4.334 14.514 -4.019 1.00 2.06 O ATOM 941 OD2 ASP A 60 -2.733 14.817 -5.533 1.00 2.43 O ATOM 0 H ASP A 60 -2.383 12.421 -7.467 1.00 1.13 H new ATOM 0 HA ASP A 60 -2.634 11.983 -4.668 1.00 1.09 H new ATOM 0 HB2 ASP A 60 -4.291 13.151 -6.851 1.00 1.34 H new ATOM 0 HB3 ASP A 60 -5.128 12.613 -5.409 1.00 1.34 H new ATOM 946 N ILE A 61 -3.762 9.769 -4.472 1.00 1.14 N ATOM 947 CA ILE A 61 -4.320 8.452 -4.237 1.00 1.15 C ATOM 948 C ILE A 61 -5.841 8.511 -4.251 1.00 1.54 C ATOM 949 O ILE A 61 -6.469 7.528 -4.627 1.00 1.73 O ATOM 950 CB ILE A 61 -3.789 7.978 -2.877 1.00 0.94 C ATOM 951 CG1 ILE A 61 -2.262 7.960 -2.844 1.00 0.72 C ATOM 952 CG2 ILE A 61 -4.229 6.590 -2.451 1.00 0.90 C ATOM 953 CD1 ILE A 61 -1.639 7.408 -4.111 1.00 0.68 C ATOM 0 H ILE A 61 -3.294 10.147 -3.648 1.00 1.14 H new ATOM 0 HA ILE A 61 -4.026 7.753 -5.020 1.00 1.15 H new ATOM 0 HB ILE A 61 -4.218 8.707 -2.189 1.00 0.94 H new ATOM 0 HG12 ILE A 61 -1.898 8.974 -2.681 1.00 0.72 H new ATOM 0 HG13 ILE A 61 -1.931 7.362 -1.995 1.00 0.72 H new ATOM 0 HG21 ILE A 61 -3.798 6.354 -1.478 1.00 0.90 H new ATOM 0 HG22 ILE A 61 -5.316 6.558 -2.384 1.00 0.90 H new ATOM 0 HG23 ILE A 61 -3.889 5.859 -3.185 1.00 0.90 H new ATOM 0 HD11 ILE A 61 -0.553 7.424 -4.019 1.00 0.68 H new ATOM 0 HD12 ILE A 61 -1.975 6.383 -4.265 1.00 0.68 H new ATOM 0 HD13 ILE A 61 -1.941 8.020 -4.961 1.00 0.68 H new ATOM 965 N GLU A 62 -6.398 9.644 -3.808 1.00 1.69 N ATOM 966 CA GLU A 62 -7.824 9.939 -3.735 1.00 2.09 C ATOM 967 C GLU A 62 -8.636 8.726 -3.269 1.00 2.24 C ATOM 968 O GLU A 62 -9.262 8.021 -4.056 1.00 3.70 O ATOM 969 CB GLU A 62 -8.291 10.506 -5.078 1.00 4.38 C ATOM 970 CG GLU A 62 -9.681 11.140 -4.948 1.00 4.91 C ATOM 971 CD GLU A 62 -10.252 11.545 -6.308 1.00 6.96 C ATOM 972 OE1 GLU A 62 -9.585 12.356 -6.989 1.00 8.00 O ATOM 973 OE2 GLU A 62 -11.357 11.060 -6.639 1.00 7.83 O ATOM 0 H GLU A 62 -5.828 10.421 -3.473 1.00 1.69 H new ATOM 0 HA GLU A 62 -7.999 10.700 -2.974 1.00 2.09 H new ATOM 0 HB2 GLU A 62 -7.578 11.251 -5.431 1.00 4.38 H new ATOM 0 HB3 GLU A 62 -8.317 9.712 -5.824 1.00 4.38 H new ATOM 0 HG2 GLU A 62 -10.358 10.435 -4.465 1.00 4.91 H new ATOM 0 HG3 GLU A 62 -9.621 12.017 -4.303 1.00 4.91 H new