USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 173:sc= 1.05 USER MOD Set 1.2: A 36 MET CE :methyl -176:sc= 0 (180deg=-0.0121) USER MOD Set 1.3: A 37 HIS : no HD1:sc= -1.07 K(o=-13,f=-16) USER MOD Set 1.4: A 54 CYS SG : rot -166:sc= -3.7! USER MOD Set 1.5: A 57 CYS SG : rot -28:sc= -9.02! USER MOD Set 2.1: A 17 CYS SG : rot 30:sc= 1.04 USER MOD Set 2.2: A 20 CYS SG : rot 95:sc= -6.19! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.107 K(o=-13,f=-14) USER MOD Set 2.4: A 43 CYS SG : rot -116:sc= -7.36! USER MOD Single : A 16 LYS NZ :NH3+ -144:sc= 0.592 (180deg=0.385) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.079 X(o=-0.079,f=-0.057) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0221) USER MOD Single : A 53 LYS NZ :NH3+ -138:sc= 1.01 (180deg=-1.88!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.171 -8.058 4.046 1.00 0.57 N ATOM 186 CA GLU A 14 -0.687 -7.893 2.694 1.00 0.60 C ATOM 187 C GLU A 14 -1.667 -8.624 1.781 1.00 0.76 C ATOM 188 O GLU A 14 -1.982 -9.792 1.994 1.00 1.22 O ATOM 189 CB GLU A 14 0.761 -8.380 2.519 1.00 1.00 C ATOM 190 CG GLU A 14 1.080 -9.832 2.897 1.00 1.69 C ATOM 191 CD GLU A 14 2.475 -10.221 2.390 1.00 2.31 C ATOM 192 OE1 GLU A 14 3.410 -9.404 2.555 1.00 3.20 O ATOM 193 OE2 GLU A 14 2.588 -11.320 1.801 1.00 3.03 O ATOM 0 HA GLU A 14 -0.646 -6.835 2.435 1.00 0.60 H new ATOM 0 HB2 GLU A 14 1.038 -8.238 1.474 1.00 1.00 H new ATOM 0 HB3 GLU A 14 1.406 -7.731 3.111 1.00 1.00 H new ATOM 0 HG2 GLU A 14 1.033 -9.952 3.979 1.00 1.69 H new ATOM 0 HG3 GLU A 14 0.331 -10.499 2.469 1.00 1.69 H new ATOM 200 N GLU A 15 -2.199 -7.932 0.779 1.00 0.86 N ATOM 201 CA GLU A 15 -3.066 -8.547 -0.202 1.00 1.04 C ATOM 202 C GLU A 15 -2.802 -7.893 -1.561 1.00 1.07 C ATOM 203 O GLU A 15 -1.845 -7.132 -1.716 1.00 2.24 O ATOM 204 CB GLU A 15 -4.528 -8.455 0.285 1.00 1.40 C ATOM 205 CG GLU A 15 -5.365 -9.707 -0.037 1.00 1.73 C ATOM 206 CD GLU A 15 -6.389 -9.469 -1.146 1.00 2.74 C ATOM 207 OE1 GLU A 15 -7.472 -8.925 -0.841 1.00 3.27 O ATOM 208 OE2 GLU A 15 -6.053 -9.810 -2.302 1.00 4.00 O ATOM 0 H GLU A 15 -2.039 -6.936 0.630 1.00 0.86 H new ATOM 0 HA GLU A 15 -2.862 -9.610 -0.326 1.00 1.04 H new ATOM 0 HB2 GLU A 15 -4.534 -8.292 1.363 1.00 1.40 H new ATOM 0 HB3 GLU A 15 -5.000 -7.585 -0.172 1.00 1.40 H new ATOM 0 HG2 GLU A 15 -4.698 -10.517 -0.333 1.00 1.73 H new ATOM 0 HG3 GLU A 15 -5.883 -10.033 0.865 1.00 1.73 H new ATOM 215 N LYS A 16 -3.630 -8.210 -2.554 1.00 0.88 N ATOM 216 CA LYS A 16 -3.600 -7.650 -3.896 1.00 0.80 C ATOM 217 C LYS A 16 -3.367 -6.140 -3.842 1.00 0.67 C ATOM 218 O LYS A 16 -4.099 -5.420 -3.163 1.00 0.87 O ATOM 219 CB LYS A 16 -4.938 -8.031 -4.557 1.00 0.98 C ATOM 220 CG LYS A 16 -5.239 -7.339 -5.891 1.00 2.26 C ATOM 221 CD LYS A 16 -6.237 -6.187 -5.708 1.00 3.62 C ATOM 222 CE LYS A 16 -6.417 -5.403 -7.008 1.00 5.34 C ATOM 223 NZ LYS A 16 -7.070 -6.190 -8.075 1.00 6.10 N ATOM 0 H LYS A 16 -4.374 -8.897 -2.435 1.00 0.88 H new ATOM 0 HA LYS A 16 -2.775 -8.048 -4.488 1.00 0.80 H new ATOM 0 HB2 LYS A 16 -4.950 -9.109 -4.717 1.00 0.98 H new ATOM 0 HB3 LYS A 16 -5.745 -7.803 -3.860 1.00 0.98 H new ATOM 0 HG2 LYS A 16 -4.314 -6.957 -6.322 1.00 2.26 H new ATOM 0 HG3 LYS A 16 -5.643 -8.065 -6.597 1.00 2.26 H new ATOM 0 HD2 LYS A 16 -7.199 -6.583 -5.383 1.00 3.62 H new ATOM 0 HD3 LYS A 16 -5.885 -5.518 -4.922 1.00 3.62 H new ATOM 0 HE2 LYS A 16 -7.011 -4.511 -6.808 1.00 5.34 H new ATOM 0 HE3 LYS A 16 -5.442 -5.065 -7.359 1.00 5.34 H new ATOM 0 HZ1 LYS A 16 -6.659 -5.934 -8.996 1.00 6.10 H new ATOM 0 HZ2 LYS A 16 -6.921 -7.204 -7.899 1.00 6.10 H new ATOM 0 HZ3 LYS A 16 -8.090 -5.986 -8.082 1.00 6.10 H new ATOM 237 N CYS A 17 -2.361 -5.648 -4.574 1.00 0.46 N ATOM 238 CA CYS A 17 -2.098 -4.235 -4.626 1.00 0.37 C ATOM 239 C CYS A 17 -3.318 -3.567 -5.243 1.00 0.39 C ATOM 240 O CYS A 17 -3.891 -4.027 -6.229 1.00 0.52 O ATOM 241 CB CYS A 17 -0.837 -3.919 -5.435 1.00 0.34 C ATOM 242 SG CYS A 17 -0.129 -2.299 -4.997 1.00 0.28 S ATOM 0 H CYS A 17 -1.726 -6.219 -5.132 1.00 0.46 H new ATOM 0 HA CYS A 17 -1.917 -3.857 -3.620 1.00 0.37 H new ATOM 0 HB2 CYS A 17 -0.093 -4.697 -5.264 1.00 0.34 H new ATOM 0 HB3 CYS A 17 -1.076 -3.934 -6.498 1.00 0.34 H new ATOM 0 HG CYS A 17 -0.396 -2.031 -3.753 1.00 0.28 H new ATOM 247 N THR A 18 -3.709 -2.451 -4.661 1.00 0.35 N ATOM 248 CA THR A 18 -4.908 -1.749 -5.063 1.00 0.38 C ATOM 249 C THR A 18 -4.494 -0.450 -5.738 1.00 0.32 C ATOM 250 O THR A 18 -5.178 0.028 -6.636 1.00 0.38 O ATOM 251 CB THR A 18 -5.839 -1.644 -3.850 1.00 0.48 C ATOM 252 OG1 THR A 18 -7.112 -2.162 -4.165 1.00 1.54 O ATOM 253 CG2 THR A 18 -5.978 -0.224 -3.331 1.00 1.32 C ATOM 0 H THR A 18 -3.203 -2.006 -3.895 1.00 0.35 H new ATOM 0 HA THR A 18 -5.500 -2.273 -5.813 1.00 0.38 H new ATOM 0 HB THR A 18 -5.382 -2.234 -3.055 1.00 0.48 H new ATOM 0 HG1 THR A 18 -7.697 -2.091 -3.382 1.00 1.54 H new ATOM 0 HG21 THR A 18 -6.649 -0.215 -2.472 1.00 1.32 H new ATOM 0 HG22 THR A 18 -5.000 0.151 -3.031 1.00 1.32 H new ATOM 0 HG23 THR A 18 -6.385 0.412 -4.117 1.00 1.32 H new ATOM 261 N ILE A 19 -3.317 0.075 -5.395 1.00 0.26 N ATOM 262 CA ILE A 19 -2.749 1.208 -6.080 1.00 0.29 C ATOM 263 C ILE A 19 -2.326 0.761 -7.476 1.00 0.32 C ATOM 264 O ILE A 19 -2.601 1.452 -8.451 1.00 0.42 O ATOM 265 CB ILE A 19 -1.605 1.765 -5.219 1.00 0.28 C ATOM 266 CG1 ILE A 19 -2.161 2.316 -3.889 1.00 0.28 C ATOM 267 CG2 ILE A 19 -0.863 2.877 -5.952 1.00 0.35 C ATOM 268 CD1 ILE A 19 -2.022 1.318 -2.741 1.00 0.28 C ATOM 0 H ILE A 19 -2.741 -0.282 -4.633 1.00 0.26 H new ATOM 0 HA ILE A 19 -3.461 2.022 -6.217 1.00 0.29 H new ATOM 0 HB ILE A 19 -0.909 0.950 -5.017 1.00 0.28 H new ATOM 0 HG12 ILE A 19 -1.636 3.236 -3.632 1.00 0.28 H new ATOM 0 HG13 ILE A 19 -3.212 2.574 -4.017 1.00 0.28 H new ATOM 0 HG21 ILE A 19 -0.058 3.254 -5.321 1.00 0.35 H new ATOM 0 HG22 ILE A 19 -0.444 2.485 -6.879 1.00 0.35 H new ATOM 0 HG23 ILE A 19 -1.555 3.687 -6.180 1.00 0.35 H new ATOM 0 HD11 ILE A 19 -2.428 1.754 -1.828 1.00 0.28 H new ATOM 0 HD12 ILE A 19 -2.570 0.407 -2.982 1.00 0.28 H new ATOM 0 HD13 ILE A 19 -0.969 1.079 -2.592 1.00 0.28 H new ATOM 280 N CYS A 20 -1.721 -0.427 -7.587 1.00 0.30 N ATOM 281 CA CYS A 20 -1.411 -0.999 -8.891 1.00 0.40 C ATOM 282 C CYS A 20 -2.596 -1.817 -9.434 1.00 0.38 C ATOM 283 O CYS A 20 -2.429 -2.536 -10.415 1.00 0.48 O ATOM 284 CB CYS A 20 -0.173 -1.896 -8.788 1.00 0.54 C ATOM 285 SG CYS A 20 1.217 -1.032 -8.000 1.00 0.99 S ATOM 0 H CYS A 20 -1.440 -1.003 -6.793 1.00 0.30 H new ATOM 0 HA CYS A 20 -1.213 -0.179 -9.581 1.00 0.40 H new ATOM 0 HB2 CYS A 20 -0.418 -2.790 -8.215 1.00 0.54 H new ATOM 0 HB3 CYS A 20 0.121 -2.226 -9.784 1.00 0.54 H new ATOM 0 HG CYS A 20 1.231 -1.302 -6.729 1.00 0.99 H new ATOM 290 N LEU A 21 -3.771 -1.751 -8.790 1.00 0.35 N ATOM 291 CA LEU A 21 -4.990 -2.490 -9.139 1.00 0.39 C ATOM 292 C LEU A 21 -4.815 -3.977 -9.468 1.00 0.55 C ATOM 293 O LEU A 21 -5.728 -4.607 -10.005 1.00 1.11 O ATOM 294 CB LEU A 21 -5.770 -1.723 -10.203 1.00 0.43 C ATOM 295 CG LEU A 21 -6.695 -0.693 -9.539 1.00 0.53 C ATOM 296 CD1 LEU A 21 -6.221 0.736 -9.776 1.00 0.72 C ATOM 297 CD2 LEU A 21 -8.117 -0.900 -10.052 1.00 0.77 C ATOM 0 H LEU A 21 -3.901 -1.153 -7.974 1.00 0.35 H new ATOM 0 HA LEU A 21 -5.579 -2.539 -8.223 1.00 0.39 H new ATOM 0 HB2 LEU A 21 -5.079 -1.220 -10.880 1.00 0.43 H new ATOM 0 HB3 LEU A 21 -6.358 -2.416 -10.805 1.00 0.43 H new ATOM 0 HG LEU A 21 -6.673 -0.846 -8.460 1.00 0.53 H new ATOM 0 HD11 LEU A 21 -6.904 1.432 -9.289 1.00 0.72 H new ATOM 0 HD12 LEU A 21 -5.220 0.861 -9.362 1.00 0.72 H new ATOM 0 HD13 LEU A 21 -6.199 0.939 -10.847 1.00 0.72 H new ATOM 0 HD21 LEU A 21 -8.782 -0.173 -9.586 1.00 0.77 H new ATOM 0 HD22 LEU A 21 -8.136 -0.768 -11.134 1.00 0.77 H new ATOM 0 HD23 LEU A 21 -8.450 -1.908 -9.803 1.00 0.77 H new ATOM 309 N SER A 22 -3.721 -4.596 -9.044 1.00 0.37 N ATOM 310 CA SER A 22 -3.374 -5.959 -9.413 1.00 0.44 C ATOM 311 C SER A 22 -2.593 -6.633 -8.292 1.00 0.40 C ATOM 312 O SER A 22 -2.137 -5.982 -7.359 1.00 0.36 O ATOM 313 CB SER A 22 -2.570 -5.953 -10.712 1.00 0.58 C ATOM 314 OG SER A 22 -2.578 -7.256 -11.261 1.00 1.64 O ATOM 0 H SER A 22 -3.040 -4.157 -8.424 1.00 0.37 H new ATOM 0 HA SER A 22 -4.289 -6.529 -9.572 1.00 0.44 H new ATOM 0 HB2 SER A 22 -3.001 -5.243 -11.419 1.00 0.58 H new ATOM 0 HB3 SER A 22 -1.546 -5.631 -10.520 1.00 0.58 H new ATOM 0 HG SER A 22 -2.066 -7.262 -12.096 1.00 1.64 H new ATOM 320 N ILE A 23 -2.478 -7.958 -8.351 1.00 0.50 N ATOM 321 CA ILE A 23 -1.833 -8.740 -7.320 1.00 0.55 C ATOM 322 C ILE A 23 -0.379 -8.310 -7.161 1.00 0.56 C ATOM 323 O ILE A 23 0.266 -7.889 -8.120 1.00 0.63 O ATOM 324 CB ILE A 23 -1.972 -10.235 -7.624 1.00 0.66 C ATOM 325 CG1 ILE A 23 -1.816 -10.536 -9.120 1.00 0.77 C ATOM 326 CG2 ILE A 23 -3.276 -10.759 -7.002 1.00 0.86 C ATOM 327 CD1 ILE A 23 -3.139 -10.769 -9.843 1.00 2.59 C ATOM 0 H ILE A 23 -2.836 -8.516 -9.126 1.00 0.50 H new ATOM 0 HA ILE A 23 -2.326 -8.559 -6.365 1.00 0.55 H new ATOM 0 HB ILE A 23 -1.152 -10.783 -7.159 1.00 0.66 H new ATOM 0 HG12 ILE A 23 -1.294 -9.706 -9.596 1.00 0.77 H new ATOM 0 HG13 ILE A 23 -1.187 -11.418 -9.240 1.00 0.77 H new ATOM 0 HG21 ILE A 23 -3.379 -11.823 -7.216 1.00 0.86 H new ATOM 0 HG22 ILE A 23 -3.251 -10.606 -5.923 1.00 0.86 H new ATOM 0 HG23 ILE A 23 -4.123 -10.220 -7.425 1.00 0.86 H new ATOM 0 HD11 ILE A 23 -2.947 -10.976 -10.896 1.00 2.59 H new ATOM 0 HD12 ILE A 23 -3.654 -11.619 -9.395 1.00 2.59 H new ATOM 0 HD13 ILE A 23 -3.763 -9.879 -9.756 1.00 2.59 H new ATOM 339 N LEU A 24 0.126 -8.396 -5.929 1.00 0.57 N ATOM 340 CA LEU A 24 1.528 -8.176 -5.658 1.00 0.61 C ATOM 341 C LEU A 24 2.377 -9.226 -6.363 1.00 0.78 C ATOM 342 O LEU A 24 1.898 -10.277 -6.789 1.00 0.87 O ATOM 343 CB LEU A 24 1.772 -8.220 -4.145 1.00 0.66 C ATOM 344 CG LEU A 24 1.525 -6.881 -3.448 1.00 0.47 C ATOM 345 CD1 LEU A 24 1.687 -7.042 -1.936 1.00 0.58 C ATOM 346 CD2 LEU A 24 2.489 -5.790 -3.922 1.00 0.54 C ATOM 0 H LEU A 24 -0.430 -8.619 -5.103 1.00 0.57 H new ATOM 0 HA LEU A 24 1.814 -7.195 -6.037 1.00 0.61 H new ATOM 0 HB2 LEU A 24 1.124 -8.976 -3.702 1.00 0.66 H new ATOM 0 HB3 LEU A 24 2.799 -8.533 -3.960 1.00 0.66 H new ATOM 0 HG LEU A 24 0.509 -6.577 -3.701 1.00 0.47 H new ATOM 0 HD11 LEU A 24 1.510 -6.084 -1.447 1.00 0.58 H new ATOM 0 HD12 LEU A 24 0.969 -7.775 -1.569 1.00 0.58 H new ATOM 0 HD13 LEU A 24 2.698 -7.382 -1.713 1.00 0.58 H new ATOM 0 HD21 LEU A 24 2.272 -4.860 -3.397 1.00 0.54 H new ATOM 0 HD22 LEU A 24 3.514 -6.094 -3.712 1.00 0.54 H new ATOM 0 HD23 LEU A 24 2.368 -5.638 -4.995 1.00 0.54 H new ATOM 410 N ASP A 29 11.491 -4.607 -3.176 1.00 0.42 N ATOM 411 CA ASP A 29 11.157 -4.579 -1.765 1.00 0.33 C ATOM 412 C ASP A 29 9.761 -3.973 -1.601 1.00 0.33 C ATOM 413 O ASP A 29 9.327 -3.115 -2.375 1.00 0.46 O ATOM 414 CB ASP A 29 12.239 -3.803 -1.001 1.00 0.49 C ATOM 415 CG ASP A 29 12.190 -4.029 0.511 1.00 1.17 C ATOM 416 OD1 ASP A 29 11.257 -4.706 0.990 1.00 2.40 O ATOM 417 OD2 ASP A 29 13.087 -3.505 1.210 1.00 1.83 O ATOM 0 HA ASP A 29 11.131 -5.585 -1.345 1.00 0.33 H new ATOM 0 HB2 ASP A 29 13.220 -4.098 -1.374 1.00 0.49 H new ATOM 0 HB3 ASP A 29 12.127 -2.738 -1.206 1.00 0.49 H new ATOM 422 N VAL A 30 9.018 -4.433 -0.603 1.00 0.35 N ATOM 423 CA VAL A 30 7.691 -3.942 -0.315 1.00 0.34 C ATOM 424 C VAL A 30 7.731 -3.041 0.910 1.00 0.36 C ATOM 425 O VAL A 30 8.761 -2.936 1.577 1.00 0.46 O ATOM 426 CB VAL A 30 6.735 -5.101 -0.107 1.00 0.45 C ATOM 427 CG1 VAL A 30 6.476 -5.798 -1.431 1.00 0.57 C ATOM 428 CG2 VAL A 30 7.245 -6.090 0.932 1.00 0.57 C ATOM 0 H VAL A 30 9.330 -5.167 0.033 1.00 0.35 H new ATOM 0 HA VAL A 30 7.332 -3.358 -1.162 1.00 0.34 H new ATOM 0 HB VAL A 30 5.799 -4.695 0.278 1.00 0.45 H new ATOM 0 HG11 VAL A 30 5.789 -6.630 -1.276 1.00 0.57 H new ATOM 0 HG12 VAL A 30 6.037 -5.091 -2.135 1.00 0.57 H new ATOM 0 HG13 VAL A 30 7.416 -6.175 -1.834 1.00 0.57 H new ATOM 0 HG21 VAL A 30 6.526 -6.901 1.046 1.00 0.57 H new ATOM 0 HG22 VAL A 30 8.203 -6.497 0.608 1.00 0.57 H new ATOM 0 HG23 VAL A 30 7.371 -5.581 1.888 1.00 0.57 H new ATOM 438 N ARG A 31 6.608 -2.396 1.230 1.00 0.32 N ATOM 439 CA ARG A 31 6.497 -1.621 2.462 1.00 0.35 C ATOM 440 C ARG A 31 5.041 -1.464 2.855 1.00 0.32 C ATOM 441 O ARG A 31 4.171 -1.365 1.994 1.00 0.35 O ATOM 442 CB ARG A 31 7.156 -0.241 2.311 1.00 0.41 C ATOM 443 CG ARG A 31 8.111 0.106 3.463 1.00 0.54 C ATOM 444 CD ARG A 31 9.280 -0.868 3.333 1.00 1.37 C ATOM 445 NE ARG A 31 10.467 -0.567 4.128 1.00 1.85 N ATOM 446 CZ ARG A 31 11.569 -1.309 3.948 1.00 2.67 C ATOM 447 NH1 ARG A 31 11.526 -2.362 3.132 1.00 3.32 N ATOM 448 NH2 ARG A 31 12.703 -0.992 4.571 1.00 3.17 N ATOM 0 H ARG A 31 5.766 -2.396 0.654 1.00 0.32 H new ATOM 0 HA ARG A 31 7.022 -2.163 3.249 1.00 0.35 H new ATOM 0 HB2 ARG A 31 7.706 -0.210 1.370 1.00 0.41 H new ATOM 0 HB3 ARG A 31 6.378 0.521 2.251 1.00 0.41 H new ATOM 0 HG2 ARG A 31 8.452 1.139 3.393 1.00 0.54 H new ATOM 0 HG3 ARG A 31 7.616 -0.001 4.428 1.00 0.54 H new ATOM 0 HD2 ARG A 31 8.928 -1.863 3.607 1.00 1.37 H new ATOM 0 HD3 ARG A 31 9.573 -0.912 2.284 1.00 1.37 H new ATOM 0 HE ARG A 31 10.458 0.194 4.808 1.00 1.85 H new ATOM 0 HH11 ARG A 31 10.659 -2.598 2.650 1.00 3.32 H new ATOM 0 HH12 ARG A 31 12.360 -2.931 2.990 1.00 3.32 H new ATOM 0 HH21 ARG A 31 12.736 -0.181 5.189 1.00 3.17 H new ATOM 0 HH22 ARG A 31 13.538 -1.560 4.430 1.00 3.17 H new ATOM 462 N ARG A 32 4.766 -1.400 4.158 1.00 0.37 N ATOM 463 CA ARG A 32 3.422 -1.160 4.622 1.00 0.41 C ATOM 464 C ARG A 32 3.222 0.293 4.971 1.00 0.40 C ATOM 465 O ARG A 32 4.178 0.985 5.320 1.00 0.48 O ATOM 466 CB ARG A 32 3.067 -2.088 5.787 1.00 0.58 C ATOM 467 CG ARG A 32 3.951 -1.973 7.034 1.00 0.78 C ATOM 468 CD ARG A 32 4.881 -3.182 7.162 1.00 1.32 C ATOM 469 NE ARG A 32 5.352 -3.331 8.552 1.00 1.58 N ATOM 470 CZ ARG A 32 4.595 -3.827 9.545 1.00 2.18 C ATOM 471 NH1 ARG A 32 3.465 -4.465 9.278 1.00 3.24 N ATOM 472 NH2 ARG A 32 4.945 -3.675 10.821 1.00 2.76 N ATOM 0 H ARG A 32 5.459 -1.512 4.898 1.00 0.37 H new ATOM 0 HA ARG A 32 2.734 -1.392 3.809 1.00 0.41 H new ATOM 0 HB2 ARG A 32 2.035 -1.893 6.079 1.00 0.58 H new ATOM 0 HB3 ARG A 32 3.108 -3.117 5.431 1.00 0.58 H new ATOM 0 HG2 ARG A 32 4.542 -1.059 6.982 1.00 0.78 H new ATOM 0 HG3 ARG A 32 3.324 -1.896 7.922 1.00 0.78 H new ATOM 0 HD2 ARG A 32 4.356 -4.086 6.851 1.00 1.32 H new ATOM 0 HD3 ARG A 32 5.734 -3.063 6.494 1.00 1.32 H new ATOM 0 HE ARG A 32 6.305 -3.041 8.771 1.00 1.58 H new ATOM 0 HH11 ARG A 32 3.162 -4.583 8.311 1.00 3.24 H new ATOM 0 HH12 ARG A 32 2.898 -4.838 10.039 1.00 3.24 H new ATOM 0 HH21 ARG A 32 5.801 -3.175 11.059 1.00 2.76 H new ATOM 0 HH22 ARG A 32 4.357 -4.059 11.560 1.00 2.76 H new ATOM 486 N LEU A 33 1.974 0.746 4.883 1.00 0.37 N ATOM 487 CA LEU A 33 1.648 2.026 5.484 1.00 0.38 C ATOM 488 C LEU A 33 1.629 1.797 6.993 1.00 0.40 C ATOM 489 O LEU A 33 1.233 0.717 7.432 1.00 0.47 O ATOM 490 CB LEU A 33 0.296 2.601 5.039 1.00 0.46 C ATOM 491 CG LEU A 33 -0.095 2.334 3.593 1.00 0.45 C ATOM 492 CD1 LEU A 33 -0.835 1.004 3.436 1.00 0.85 C ATOM 493 CD2 LEU A 33 -0.956 3.477 3.058 1.00 0.96 C ATOM 0 H LEU A 33 1.203 0.265 4.420 1.00 0.37 H new ATOM 0 HA LEU A 33 2.392 2.757 5.167 1.00 0.38 H new ATOM 0 HB2 LEU A 33 -0.481 2.194 5.686 1.00 0.46 H new ATOM 0 HB3 LEU A 33 0.311 3.679 5.198 1.00 0.46 H new ATOM 0 HG LEU A 33 0.826 2.271 3.013 1.00 0.45 H new ATOM 0 HD11 LEU A 33 -1.095 0.854 2.388 1.00 0.85 H new ATOM 0 HD12 LEU A 33 -0.193 0.189 3.771 1.00 0.85 H new ATOM 0 HD13 LEU A 33 -1.744 1.020 4.037 1.00 0.85 H new ATOM 0 HD21 LEU A 33 -1.229 3.273 2.023 1.00 0.96 H new ATOM 0 HD22 LEU A 33 -1.860 3.565 3.661 1.00 0.96 H new ATOM 0 HD23 LEU A 33 -0.395 4.410 3.108 1.00 0.96 H new ATOM 505 N PRO A 34 1.954 2.810 7.802 1.00 0.46 N ATOM 506 CA PRO A 34 1.851 2.702 9.246 1.00 0.61 C ATOM 507 C PRO A 34 0.445 2.334 9.751 1.00 0.63 C ATOM 508 O PRO A 34 0.300 2.037 10.932 1.00 0.79 O ATOM 509 CB PRO A 34 2.332 4.040 9.820 1.00 0.78 C ATOM 510 CG PRO A 34 2.815 4.885 8.636 1.00 0.59 C ATOM 511 CD PRO A 34 2.550 4.062 7.375 1.00 0.49 C ATOM 0 HA PRO A 34 2.471 1.873 9.588 1.00 0.61 H new ATOM 0 HB2 PRO A 34 1.525 4.545 10.351 1.00 0.78 H new ATOM 0 HB3 PRO A 34 3.138 3.885 10.538 1.00 0.78 H new ATOM 0 HG2 PRO A 34 2.284 5.836 8.597 1.00 0.59 H new ATOM 0 HG3 PRO A 34 3.876 5.116 8.732 1.00 0.59 H new ATOM 0 HD2 PRO A 34 1.882 4.596 6.699 1.00 0.49 H new ATOM 0 HD3 PRO A 34 3.477 3.882 6.830 1.00 0.49 H new ATOM 519 N CYS A 35 -0.594 2.360 8.901 1.00 0.57 N ATOM 520 CA CYS A 35 -1.957 2.102 9.339 1.00 0.63 C ATOM 521 C CYS A 35 -2.141 0.649 9.779 1.00 0.83 C ATOM 522 O CYS A 35 -2.952 0.412 10.669 1.00 1.26 O ATOM 523 CB CYS A 35 -2.965 2.446 8.228 1.00 0.78 C ATOM 524 SG CYS A 35 -2.988 1.275 6.835 1.00 1.60 S ATOM 0 H CYS A 35 -0.506 2.559 7.904 1.00 0.57 H new ATOM 0 HA CYS A 35 -2.146 2.744 10.199 1.00 0.63 H new ATOM 0 HB2 CYS A 35 -3.963 2.492 8.663 1.00 0.78 H new ATOM 0 HB3 CYS A 35 -2.738 3.441 7.845 1.00 0.78 H new ATOM 0 HG CYS A 35 -3.970 1.570 6.036 1.00 1.60 H new ATOM 529 N MET A 36 -1.465 -0.293 9.100 1.00 0.59 N ATOM 530 CA MET A 36 -1.535 -1.755 9.257 1.00 0.61 C ATOM 531 C MET A 36 -1.365 -2.471 7.911 1.00 0.52 C ATOM 532 O MET A 36 -0.642 -3.460 7.830 1.00 0.69 O ATOM 533 CB MET A 36 -2.813 -2.207 9.992 1.00 0.66 C ATOM 534 CG MET A 36 -3.045 -3.717 9.954 1.00 1.90 C ATOM 535 SD MET A 36 -4.030 -4.324 8.556 1.00 3.80 S ATOM 536 CE MET A 36 -5.675 -3.836 9.141 1.00 4.74 C ATOM 0 H MET A 36 -0.803 -0.031 8.369 1.00 0.59 H new ATOM 0 HA MET A 36 -0.698 -2.046 9.891 1.00 0.61 H new ATOM 0 HB2 MET A 36 -2.757 -1.884 11.031 1.00 0.66 H new ATOM 0 HB3 MET A 36 -3.673 -1.705 9.548 1.00 0.66 H new ATOM 0 HG2 MET A 36 -2.076 -4.215 9.936 1.00 1.90 H new ATOM 0 HG3 MET A 36 -3.539 -4.014 10.879 1.00 1.90 H new ATOM 0 HE1 MET A 36 -6.431 -4.192 8.440 1.00 4.74 H new ATOM 0 HE2 MET A 36 -5.856 -4.273 10.123 1.00 4.74 H new ATOM 0 HE3 MET A 36 -5.728 -2.750 9.212 1.00 4.74 H new ATOM 546 N HIS A 37 -2.074 -2.022 6.872 1.00 0.39 N ATOM 547 CA HIS A 37 -2.103 -2.661 5.559 1.00 0.35 C ATOM 548 C HIS A 37 -0.757 -2.516 4.833 1.00 0.29 C ATOM 549 O HIS A 37 -0.058 -1.523 5.030 1.00 0.35 O ATOM 550 CB HIS A 37 -3.215 -2.015 4.721 1.00 0.42 C ATOM 551 CG HIS A 37 -4.609 -2.167 5.303 1.00 0.56 C ATOM 552 ND1 HIS A 37 -5.378 -1.258 6.058 1.00 0.49 N ATOM 553 CD2 HIS A 37 -5.356 -3.290 5.109 1.00 0.87 C ATOM 554 CE1 HIS A 37 -6.527 -1.892 6.331 1.00 0.70 C ATOM 555 NE2 HIS A 37 -6.544 -3.117 5.778 1.00 0.92 N ATOM 0 H HIS A 37 -2.656 -1.186 6.924 1.00 0.39 H new ATOM 0 HA HIS A 37 -2.295 -3.726 5.693 1.00 0.35 H new ATOM 0 HB2 HIS A 37 -2.996 -0.953 4.606 1.00 0.42 H new ATOM 0 HB3 HIS A 37 -3.202 -2.453 3.723 1.00 0.42 H new ATOM 0 HD2 HIS A 37 -5.067 -4.158 4.534 1.00 0.87 H new ATOM 0 HE1 HIS A 37 -7.332 -1.474 6.917 1.00 0.70 H new ATOM 0 HE2 HIS A 37 -7.302 -3.796 5.843 1.00 0.92 H new ATOM 563 N LEU A 38 -0.424 -3.460 3.943 1.00 0.26 N ATOM 564 CA LEU A 38 0.856 -3.490 3.222 1.00 0.27 C ATOM 565 C LEU A 38 0.663 -3.324 1.715 1.00 0.25 C ATOM 566 O LEU A 38 -0.367 -3.727 1.184 1.00 0.27 O ATOM 567 CB LEU A 38 1.620 -4.776 3.541 1.00 0.32 C ATOM 568 CG LEU A 38 2.978 -4.936 2.835 1.00 0.39 C ATOM 569 CD1 LEU A 38 3.977 -5.701 3.703 1.00 0.87 C ATOM 570 CD2 LEU A 38 2.881 -5.681 1.496 1.00 0.76 C ATOM 0 H LEU A 38 -1.043 -4.234 3.700 1.00 0.26 H new ATOM 0 HA LEU A 38 1.449 -2.642 3.564 1.00 0.27 H new ATOM 0 HB2 LEU A 38 1.783 -4.823 4.618 1.00 0.32 H new ATOM 0 HB3 LEU A 38 0.991 -5.626 3.277 1.00 0.32 H new ATOM 0 HG LEU A 38 3.316 -3.915 2.656 1.00 0.39 H new ATOM 0 HD11 LEU A 38 4.924 -5.794 3.172 1.00 0.87 H new ATOM 0 HD12 LEU A 38 4.136 -5.161 4.636 1.00 0.87 H new ATOM 0 HD13 LEU A 38 3.584 -6.694 3.921 1.00 0.87 H new ATOM 0 HD21 LEU A 38 3.873 -5.760 1.051 1.00 0.76 H new ATOM 0 HD22 LEU A 38 2.478 -6.680 1.664 1.00 0.76 H new ATOM 0 HD23 LEU A 38 2.223 -5.133 0.822 1.00 0.76 H new ATOM 582 N PHE A 39 1.678 -2.781 1.028 1.00 0.25 N ATOM 583 CA PHE A 39 1.720 -2.655 -0.434 1.00 0.25 C ATOM 584 C PHE A 39 3.151 -2.773 -0.971 1.00 0.25 C ATOM 585 O PHE A 39 4.074 -3.076 -0.224 1.00 0.27 O ATOM 586 CB PHE A 39 1.092 -1.313 -0.841 1.00 0.31 C ATOM 587 CG PHE A 39 -0.412 -1.335 -0.734 1.00 0.28 C ATOM 588 CD1 PHE A 39 -1.147 -2.226 -1.534 1.00 2.16 C ATOM 589 CD2 PHE A 39 -1.069 -0.539 0.215 1.00 1.94 C ATOM 590 CE1 PHE A 39 -2.543 -2.302 -1.412 1.00 2.13 C ATOM 591 CE2 PHE A 39 -2.463 -0.625 0.347 1.00 1.97 C ATOM 592 CZ PHE A 39 -3.202 -1.476 -0.495 1.00 0.28 C ATOM 0 H PHE A 39 2.511 -2.409 1.485 1.00 0.25 H new ATOM 0 HA PHE A 39 1.149 -3.473 -0.872 1.00 0.25 H new ATOM 0 HB2 PHE A 39 1.489 -0.520 -0.207 1.00 0.31 H new ATOM 0 HB3 PHE A 39 1.379 -1.075 -1.865 1.00 0.31 H new ATOM 0 HD1 PHE A 39 -0.635 -2.856 -2.247 1.00 2.16 H new ATOM 0 HD2 PHE A 39 -0.505 0.137 0.841 1.00 1.94 H new ATOM 0 HE1 PHE A 39 -3.105 -2.994 -2.022 1.00 2.13 H new ATOM 0 HE2 PHE A 39 -2.970 -0.036 1.097 1.00 1.97 H new ATOM 0 HZ PHE A 39 -4.280 -1.492 -0.433 1.00 0.28 H new ATOM 602 N HIS A 40 3.373 -2.536 -2.273 1.00 0.28 N ATOM 603 CA HIS A 40 4.730 -2.313 -2.756 1.00 0.31 C ATOM 604 C HIS A 40 5.282 -1.067 -2.067 1.00 0.26 C ATOM 605 O HIS A 40 4.550 -0.102 -1.875 1.00 0.24 O ATOM 606 CB HIS A 40 4.788 -2.053 -4.268 1.00 0.47 C ATOM 607 CG HIS A 40 4.374 -3.146 -5.221 1.00 0.33 C ATOM 608 ND1 HIS A 40 3.237 -3.118 -6.044 1.00 0.36 N ATOM 609 CD2 HIS A 40 5.238 -4.100 -5.681 1.00 0.44 C ATOM 610 CE1 HIS A 40 3.453 -4.050 -6.984 1.00 0.51 C ATOM 611 NE2 HIS A 40 4.632 -4.660 -6.784 1.00 0.56 N ATOM 0 H HIS A 40 2.647 -2.496 -2.988 1.00 0.28 H new ATOM 0 HA HIS A 40 5.305 -3.213 -2.537 1.00 0.31 H new ATOM 0 HB2 HIS A 40 4.164 -1.184 -4.475 1.00 0.47 H new ATOM 0 HB3 HIS A 40 5.813 -1.775 -4.514 1.00 0.47 H new ATOM 0 HD2 HIS A 40 6.200 -4.361 -5.265 1.00 0.44 H new ATOM 0 HE1 HIS A 40 2.772 -4.278 -7.791 1.00 0.51 H new ATOM 0 HE2 HIS A 40 5.016 -5.414 -7.354 1.00 0.56 H new ATOM 619 N GLN A 41 6.584 -1.034 -1.791 1.00 0.33 N ATOM 620 CA GLN A 41 7.280 0.147 -1.317 1.00 0.32 C ATOM 621 C GLN A 41 7.067 1.291 -2.285 1.00 0.30 C ATOM 622 O GLN A 41 6.551 2.342 -1.916 1.00 0.28 O ATOM 623 CB GLN A 41 8.768 -0.214 -1.152 1.00 0.36 C ATOM 624 CG GLN A 41 9.690 0.948 -0.768 1.00 0.43 C ATOM 625 CD GLN A 41 10.363 1.570 -1.992 1.00 1.30 C ATOM 626 OE1 GLN A 41 10.085 2.710 -2.339 1.00 2.46 O ATOM 627 NE2 GLN A 41 11.240 0.842 -2.676 1.00 1.89 N ATOM 0 H GLN A 41 7.191 -1.847 -1.895 1.00 0.33 H new ATOM 0 HA GLN A 41 6.892 0.476 -0.353 1.00 0.32 H new ATOM 0 HB2 GLN A 41 8.853 -0.990 -0.391 1.00 0.36 H new ATOM 0 HB3 GLN A 41 9.125 -0.645 -2.087 1.00 0.36 H new ATOM 0 HG2 GLN A 41 9.114 1.711 -0.244 1.00 0.43 H new ATOM 0 HG3 GLN A 41 10.453 0.593 -0.076 1.00 0.43 H new ATOM 0 HE21 GLN A 41 11.461 -0.107 -2.374 1.00 1.89 H new ATOM 0 HE22 GLN A 41 11.692 1.232 -3.503 1.00 1.89 H new ATOM 636 N VAL A 42 7.404 1.053 -3.547 1.00 0.32 N ATOM 637 CA VAL A 42 7.296 2.102 -4.554 1.00 0.33 C ATOM 638 C VAL A 42 5.865 2.627 -4.656 1.00 0.32 C ATOM 639 O VAL A 42 5.636 3.791 -4.985 1.00 0.37 O ATOM 640 CB VAL A 42 7.848 1.589 -5.894 1.00 0.38 C ATOM 641 CG1 VAL A 42 6.786 1.059 -6.866 1.00 0.45 C ATOM 642 CG2 VAL A 42 8.672 2.683 -6.578 1.00 0.45 C ATOM 0 H VAL A 42 7.749 0.158 -3.894 1.00 0.32 H new ATOM 0 HA VAL A 42 7.903 2.957 -4.255 1.00 0.33 H new ATOM 0 HB VAL A 42 8.473 0.733 -5.640 1.00 0.38 H new ATOM 0 HG11 VAL A 42 7.269 0.720 -7.782 1.00 0.45 H new ATOM 0 HG12 VAL A 42 6.255 0.226 -6.406 1.00 0.45 H new ATOM 0 HG13 VAL A 42 6.079 1.854 -7.102 1.00 0.45 H new ATOM 0 HG21 VAL A 42 9.058 2.309 -7.526 1.00 0.45 H new ATOM 0 HG22 VAL A 42 8.041 3.553 -6.761 1.00 0.45 H new ATOM 0 HG23 VAL A 42 9.504 2.968 -5.934 1.00 0.45 H new ATOM 652 N CYS A 43 4.892 1.765 -4.354 1.00 0.28 N ATOM 653 CA CYS A 43 3.505 2.183 -4.443 1.00 0.27 C ATOM 654 C CYS A 43 3.147 3.033 -3.239 1.00 0.25 C ATOM 655 O CYS A 43 2.401 3.990 -3.383 1.00 0.26 O ATOM 656 CB CYS A 43 2.586 0.981 -4.395 1.00 0.26 C ATOM 657 SG CYS A 43 2.522 0.204 -6.035 1.00 0.26 S ATOM 0 H CYS A 43 5.038 0.801 -4.054 1.00 0.28 H new ATOM 0 HA CYS A 43 3.386 2.732 -5.377 1.00 0.27 H new ATOM 0 HB2 CYS A 43 2.944 0.265 -3.655 1.00 0.26 H new ATOM 0 HB3 CYS A 43 1.586 1.286 -4.086 1.00 0.26 H new ATOM 0 HG CYS A 43 1.315 0.290 -6.509 1.00 0.26 H new ATOM 662 N VAL A 44 3.600 2.656 -2.044 1.00 0.24 N ATOM 663 CA VAL A 44 3.258 3.374 -0.834 1.00 0.24 C ATOM 664 C VAL A 44 3.715 4.821 -0.975 1.00 0.25 C ATOM 665 O VAL A 44 3.095 5.726 -0.423 1.00 0.24 O ATOM 666 CB VAL A 44 3.876 2.635 0.367 1.00 0.27 C ATOM 667 CG1 VAL A 44 5.135 3.285 0.940 1.00 0.34 C ATOM 668 CG2 VAL A 44 2.828 2.494 1.463 1.00 0.29 C ATOM 0 H VAL A 44 4.208 1.851 -1.896 1.00 0.24 H new ATOM 0 HA VAL A 44 2.182 3.404 -0.664 1.00 0.24 H new ATOM 0 HB VAL A 44 4.194 1.663 -0.009 1.00 0.27 H new ATOM 0 HG11 VAL A 44 5.498 2.695 1.781 1.00 0.34 H new ATOM 0 HG12 VAL A 44 5.904 3.330 0.169 1.00 0.34 H new ATOM 0 HG13 VAL A 44 4.901 4.294 1.279 1.00 0.34 H new ATOM 0 HG21 VAL A 44 3.261 1.971 2.316 1.00 0.29 H new ATOM 0 HG22 VAL A 44 2.493 3.483 1.776 1.00 0.29 H new ATOM 0 HG23 VAL A 44 1.978 1.927 1.083 1.00 0.29 H new ATOM 678 N ASP A 45 4.795 5.017 -1.734 1.00 0.29 N ATOM 679 CA ASP A 45 5.366 6.333 -1.987 1.00 0.35 C ATOM 680 C ASP A 45 4.452 7.142 -2.903 1.00 0.34 C ATOM 681 O ASP A 45 3.853 8.127 -2.474 1.00 0.35 O ATOM 682 CB ASP A 45 6.766 6.205 -2.591 1.00 0.42 C ATOM 683 CG ASP A 45 7.275 7.585 -2.997 1.00 0.60 C ATOM 684 OD1 ASP A 45 7.549 8.377 -2.070 1.00 1.88 O ATOM 685 OD2 ASP A 45 7.336 7.837 -4.220 1.00 1.42 O ATOM 0 H ASP A 45 5.299 4.258 -2.192 1.00 0.29 H new ATOM 0 HA ASP A 45 5.454 6.861 -1.038 1.00 0.35 H new ATOM 0 HB2 ASP A 45 7.445 5.754 -1.868 1.00 0.42 H new ATOM 0 HB3 ASP A 45 6.740 5.546 -3.459 1.00 0.42 H new ATOM 690 N GLN A 46 4.301 6.724 -4.163 1.00 0.38 N ATOM 691 CA GLN A 46 3.491 7.487 -5.109 1.00 0.42 C ATOM 692 C GLN A 46 2.044 7.625 -4.622 1.00 0.37 C ATOM 693 O GLN A 46 1.347 8.573 -4.977 1.00 0.43 O ATOM 694 CB GLN A 46 3.548 6.856 -6.504 1.00 0.48 C ATOM 695 CG GLN A 46 4.982 6.843 -7.048 1.00 1.23 C ATOM 696 CD GLN A 46 4.992 6.606 -8.554 1.00 1.48 C ATOM 697 OE1 GLN A 46 4.824 5.488 -9.025 1.00 1.97 O ATOM 698 NE2 GLN A 46 5.172 7.657 -9.345 1.00 2.53 N ATOM 0 H GLN A 46 4.722 5.877 -4.544 1.00 0.38 H new ATOM 0 HA GLN A 46 3.910 8.491 -5.174 1.00 0.42 H new ATOM 0 HB2 GLN A 46 3.163 5.837 -6.461 1.00 0.48 H new ATOM 0 HB3 GLN A 46 2.903 7.412 -7.184 1.00 0.48 H new ATOM 0 HG2 GLN A 46 5.469 7.792 -6.822 1.00 1.23 H new ATOM 0 HG3 GLN A 46 5.557 6.063 -6.549 1.00 1.23 H new ATOM 0 HE21 GLN A 46 5.311 8.583 -8.940 1.00 2.53 H new ATOM 0 HE22 GLN A 46 5.171 7.539 -10.358 1.00 2.53 H new ATOM 707 N TRP A 47 1.585 6.695 -3.790 1.00 0.32 N ATOM 708 CA TRP A 47 0.291 6.774 -3.152 1.00 0.29 C ATOM 709 C TRP A 47 0.241 7.911 -2.148 1.00 0.31 C ATOM 710 O TRP A 47 -0.647 8.748 -2.217 1.00 0.36 O ATOM 711 CB TRP A 47 -0.025 5.452 -2.469 1.00 0.26 C ATOM 712 CG TRP A 47 -1.407 5.396 -1.933 1.00 0.27 C ATOM 713 CD1 TRP A 47 -1.763 5.201 -0.645 1.00 0.33 C ATOM 714 CD2 TRP A 47 -2.641 5.572 -2.680 1.00 0.27 C ATOM 715 NE1 TRP A 47 -3.139 5.189 -0.560 1.00 0.33 N ATOM 716 CE2 TRP A 47 -3.724 5.343 -1.796 1.00 0.28 C ATOM 717 CE3 TRP A 47 -2.953 5.874 -4.021 1.00 0.29 C ATOM 718 CZ2 TRP A 47 -5.050 5.305 -2.239 1.00 0.31 C ATOM 719 CZ3 TRP A 47 -4.288 5.959 -4.451 1.00 0.35 C ATOM 720 CH2 TRP A 47 -5.339 5.639 -3.572 1.00 0.36 C ATOM 0 H TRP A 47 2.113 5.859 -3.542 1.00 0.32 H new ATOM 0 HA TRP A 47 -0.459 6.974 -3.918 1.00 0.29 H new ATOM 0 HB2 TRP A 47 0.117 4.638 -3.180 1.00 0.26 H new ATOM 0 HB3 TRP A 47 0.682 5.291 -1.655 1.00 0.26 H new ATOM 0 HD1 TRP A 47 -1.081 5.075 0.183 1.00 0.33 H new ATOM 0 HE1 TRP A 47 -3.659 5.080 0.311 1.00 0.33 H new ATOM 0 HE3 TRP A 47 -2.154 6.043 -4.728 1.00 0.29 H new ATOM 0 HZ2 TRP A 47 -5.843 5.022 -1.563 1.00 0.31 H new ATOM 0 HZ3 TRP A 47 -4.508 6.271 -5.461 1.00 0.35 H new ATOM 0 HH2 TRP A 47 -6.361 5.650 -3.920 1.00 0.36 H new ATOM 731 N LEU A 48 1.192 7.960 -1.219 1.00 0.29 N ATOM 732 CA LEU A 48 1.347 9.066 -0.293 1.00 0.31 C ATOM 733 C LEU A 48 1.328 10.417 -1.013 1.00 0.34 C ATOM 734 O LEU A 48 0.777 11.378 -0.480 1.00 0.41 O ATOM 735 CB LEU A 48 2.640 8.863 0.510 1.00 0.28 C ATOM 736 CG LEU A 48 2.371 8.299 1.908 1.00 0.36 C ATOM 737 CD1 LEU A 48 3.697 7.890 2.550 1.00 0.37 C ATOM 738 CD2 LEU A 48 1.687 9.329 2.816 1.00 0.51 C ATOM 0 H LEU A 48 1.883 7.221 -1.091 1.00 0.29 H new ATOM 0 HA LEU A 48 0.500 9.080 0.393 1.00 0.31 H new ATOM 0 HB2 LEU A 48 3.300 8.186 -0.032 1.00 0.28 H new ATOM 0 HB3 LEU A 48 3.164 9.815 0.599 1.00 0.28 H new ATOM 0 HG LEU A 48 1.708 7.441 1.798 1.00 0.36 H new ATOM 0 HD11 LEU A 48 3.510 7.488 3.546 1.00 0.37 H new ATOM 0 HD12 LEU A 48 4.179 7.129 1.936 1.00 0.37 H new ATOM 0 HD13 LEU A 48 4.348 8.761 2.627 1.00 0.37 H new ATOM 0 HD21 LEU A 48 1.514 8.890 3.798 1.00 0.51 H new ATOM 0 HD22 LEU A 48 2.327 10.206 2.918 1.00 0.51 H new ATOM 0 HD23 LEU A 48 0.734 9.625 2.377 1.00 0.51 H new ATOM 750 N ILE A 49 1.921 10.505 -2.208 1.00 0.34 N ATOM 751 CA ILE A 49 1.866 11.706 -3.026 1.00 0.38 C ATOM 752 C ILE A 49 0.419 12.050 -3.407 1.00 0.38 C ATOM 753 O ILE A 49 0.059 13.225 -3.387 1.00 0.53 O ATOM 754 CB ILE A 49 2.784 11.538 -4.247 1.00 0.43 C ATOM 755 CG1 ILE A 49 4.244 11.300 -3.847 1.00 0.55 C ATOM 756 CG2 ILE A 49 2.660 12.716 -5.217 1.00 0.49 C ATOM 757 CD1 ILE A 49 4.915 12.543 -3.288 1.00 0.71 C ATOM 0 H ILE A 49 2.451 9.742 -2.629 1.00 0.34 H new ATOM 0 HA ILE A 49 2.233 12.557 -2.452 1.00 0.38 H new ATOM 0 HB ILE A 49 2.445 10.643 -4.769 1.00 0.43 H new ATOM 0 HG12 ILE A 49 4.286 10.505 -3.103 1.00 0.55 H new ATOM 0 HG13 ILE A 49 4.802 10.953 -4.717 1.00 0.55 H new ATOM 0 HG21 ILE A 49 3.325 12.559 -6.067 1.00 0.49 H new ATOM 0 HG22 ILE A 49 1.631 12.790 -5.570 1.00 0.49 H new ATOM 0 HG23 ILE A 49 2.936 13.639 -4.706 1.00 0.49 H new ATOM 0 HD11 ILE A 49 5.947 12.312 -3.023 1.00 0.71 H new ATOM 0 HD12 ILE A 49 4.902 13.333 -4.039 1.00 0.71 H new ATOM 0 HD13 ILE A 49 4.379 12.878 -2.400 1.00 0.71 H new ATOM 769 N THR A 50 -0.412 11.073 -3.787 1.00 0.38 N ATOM 770 CA THR A 50 -1.794 11.341 -4.160 1.00 0.49 C ATOM 771 C THR A 50 -2.697 11.294 -2.922 1.00 0.39 C ATOM 772 O THR A 50 -3.133 12.326 -2.412 1.00 0.48 O ATOM 773 CB THR A 50 -2.240 10.351 -5.249 1.00 0.66 C ATOM 774 OG1 THR A 50 -1.984 9.016 -4.866 1.00 1.82 O ATOM 775 CG2 THR A 50 -1.485 10.609 -6.555 1.00 1.73 C ATOM 0 H THR A 50 -0.145 10.090 -3.842 1.00 0.38 H new ATOM 0 HA THR A 50 -1.876 12.345 -4.576 1.00 0.49 H new ATOM 0 HB THR A 50 -3.311 10.499 -5.389 1.00 0.66 H new ATOM 0 HG1 THR A 50 -2.279 8.409 -5.577 1.00 1.82 H new ATOM 0 HG21 THR A 50 -1.815 9.898 -7.313 1.00 1.73 H new ATOM 0 HG22 THR A 50 -1.687 11.624 -6.897 1.00 1.73 H new ATOM 0 HG23 THR A 50 -0.415 10.489 -6.386 1.00 1.73 H new ATOM 783 N ASN A 51 -3.014 10.096 -2.440 1.00 0.32 N ATOM 784 CA ASN A 51 -3.903 9.886 -1.315 1.00 0.31 C ATOM 785 C ASN A 51 -3.091 9.680 -0.040 1.00 0.45 C ATOM 786 O ASN A 51 -2.625 8.579 0.237 1.00 1.10 O ATOM 787 CB ASN A 51 -4.775 8.655 -1.588 1.00 0.71 C ATOM 788 CG ASN A 51 -6.017 9.012 -2.388 1.00 1.98 C ATOM 789 OD1 ASN A 51 -5.962 9.230 -3.590 1.00 3.28 O ATOM 790 ND2 ASN A 51 -7.166 9.099 -1.730 1.00 2.63 N ATOM 0 H ASN A 51 -2.649 9.229 -2.833 1.00 0.32 H new ATOM 0 HA ASN A 51 -4.540 10.761 -1.184 1.00 0.31 H new ATOM 0 HB2 ASN A 51 -4.193 7.910 -2.132 1.00 0.71 H new ATOM 0 HB3 ASN A 51 -5.070 8.201 -0.642 1.00 0.71 H new ATOM 0 HD21 ASN A 51 -8.020 9.351 -2.227 1.00 2.63 H new ATOM 0 HD22 ASN A 51 -7.195 8.914 -0.727 1.00 2.63 H new ATOM 797 N LYS A 52 -3.035 10.697 0.823 1.00 0.52 N ATOM 798 CA LYS A 52 -2.505 10.549 2.181 1.00 0.62 C ATOM 799 C LYS A 52 -3.478 9.820 3.120 1.00 0.47 C ATOM 800 O LYS A 52 -3.561 10.146 4.301 1.00 0.46 O ATOM 801 CB LYS A 52 -2.140 11.927 2.755 1.00 0.95 C ATOM 802 CG LYS A 52 -3.325 12.905 2.743 1.00 1.97 C ATOM 803 CD LYS A 52 -3.190 13.950 3.858 1.00 2.54 C ATOM 804 CE LYS A 52 -3.763 15.296 3.412 1.00 3.63 C ATOM 805 NZ LYS A 52 -2.839 15.992 2.489 1.00 3.77 N ATOM 0 H LYS A 52 -3.353 11.641 0.603 1.00 0.52 H new ATOM 0 HA LYS A 52 -1.610 9.931 2.113 1.00 0.62 H new ATOM 0 HB2 LYS A 52 -1.783 11.807 3.778 1.00 0.95 H new ATOM 0 HB3 LYS A 52 -1.318 12.351 2.178 1.00 0.95 H new ATOM 0 HG2 LYS A 52 -3.378 13.405 1.776 1.00 1.97 H new ATOM 0 HG3 LYS A 52 -4.257 12.354 2.868 1.00 1.97 H new ATOM 0 HD2 LYS A 52 -3.712 13.605 4.751 1.00 2.54 H new ATOM 0 HD3 LYS A 52 -2.140 14.068 4.127 1.00 2.54 H new ATOM 0 HE2 LYS A 52 -4.723 15.140 2.920 1.00 3.63 H new ATOM 0 HE3 LYS A 52 -3.949 15.922 4.285 1.00 3.63 H new ATOM 0 HZ1 LYS A 52 -3.187 16.955 2.310 1.00 3.77 H new ATOM 0 HZ2 LYS A 52 -1.892 16.040 2.916 1.00 3.77 H new ATOM 0 HZ3 LYS A 52 -2.787 15.470 1.591 1.00 3.77 H new ATOM 819 N LYS A 53 -4.227 8.832 2.632 1.00 0.46 N ATOM 820 CA LYS A 53 -5.161 8.063 3.426 1.00 0.41 C ATOM 821 C LYS A 53 -4.930 6.611 3.070 1.00 0.42 C ATOM 822 O LYS A 53 -4.449 6.297 1.977 1.00 0.51 O ATOM 823 CB LYS A 53 -6.611 8.467 3.125 1.00 0.51 C ATOM 824 CG LYS A 53 -6.852 9.981 3.199 1.00 0.80 C ATOM 825 CD LYS A 53 -8.341 10.317 3.027 1.00 1.09 C ATOM 826 CE LYS A 53 -9.088 10.238 4.361 1.00 1.78 C ATOM 827 NZ LYS A 53 -8.927 11.482 5.143 1.00 2.61 N ATOM 0 H LYS A 53 -4.195 8.545 1.654 1.00 0.46 H new ATOM 0 HA LYS A 53 -5.002 8.242 4.489 1.00 0.41 H new ATOM 0 HB2 LYS A 53 -6.880 8.112 2.130 1.00 0.51 H new ATOM 0 HB3 LYS A 53 -7.273 7.967 3.831 1.00 0.51 H new ATOM 0 HG2 LYS A 53 -6.499 10.361 4.158 1.00 0.80 H new ATOM 0 HG3 LYS A 53 -6.272 10.482 2.424 1.00 0.80 H new ATOM 0 HD2 LYS A 53 -8.444 11.318 2.609 1.00 1.09 H new ATOM 0 HD3 LYS A 53 -8.792 9.626 2.314 1.00 1.09 H new ATOM 0 HE2 LYS A 53 -10.147 10.057 4.177 1.00 1.78 H new ATOM 0 HE3 LYS A 53 -8.716 9.392 4.939 1.00 1.78 H new ATOM 0 HZ1 LYS A 53 -8.766 11.245 6.143 1.00 2.61 H new ATOM 0 HZ2 LYS A 53 -8.114 12.018 4.779 1.00 2.61 H new ATOM 0 HZ3 LYS A 53 -9.788 12.059 5.058 1.00 2.61 H new ATOM 841 N CYS A 54 -5.284 5.721 3.983 1.00 0.37 N ATOM 842 CA CYS A 54 -5.149 4.309 3.712 1.00 0.33 C ATOM 843 C CYS A 54 -6.136 4.000 2.585 1.00 0.31 C ATOM 844 O CYS A 54 -7.285 4.424 2.682 1.00 0.37 O ATOM 845 CB CYS A 54 -5.524 3.580 4.992 1.00 0.39 C ATOM 846 SG CYS A 54 -5.375 1.790 4.746 1.00 0.55 S ATOM 0 H CYS A 54 -5.661 5.951 4.903 1.00 0.37 H new ATOM 0 HA CYS A 54 -4.145 4.007 3.414 1.00 0.33 H new ATOM 0 HB2 CYS A 54 -4.874 3.900 5.807 1.00 0.39 H new ATOM 0 HB3 CYS A 54 -6.544 3.833 5.280 1.00 0.39 H new ATOM 0 HG CYS A 54 -5.975 1.167 5.716 1.00 0.55 H new ATOM 851 N PRO A 55 -5.748 3.295 1.515 1.00 0.30 N ATOM 852 CA PRO A 55 -6.693 2.977 0.463 1.00 0.34 C ATOM 853 C PRO A 55 -7.826 2.094 0.990 1.00 0.44 C ATOM 854 O PRO A 55 -8.977 2.292 0.614 1.00 0.76 O ATOM 855 CB PRO A 55 -5.901 2.259 -0.627 1.00 0.32 C ATOM 856 CG PRO A 55 -4.449 2.253 -0.187 1.00 0.67 C ATOM 857 CD PRO A 55 -4.445 2.706 1.271 1.00 0.32 C ATOM 0 HA PRO A 55 -7.163 3.881 0.074 1.00 0.34 H new ATOM 0 HB2 PRO A 55 -6.267 1.241 -0.763 1.00 0.32 H new ATOM 0 HB3 PRO A 55 -6.012 2.769 -1.584 1.00 0.32 H new ATOM 0 HG2 PRO A 55 -4.016 1.258 -0.287 1.00 0.67 H new ATOM 0 HG3 PRO A 55 -3.852 2.924 -0.805 1.00 0.67 H new ATOM 0 HD2 PRO A 55 -4.267 1.864 1.940 1.00 0.32 H new ATOM 0 HD3 PRO A 55 -3.650 3.430 1.452 1.00 0.32 H new ATOM 865 N ILE A 56 -7.499 1.099 1.824 1.00 0.37 N ATOM 866 CA ILE A 56 -8.475 0.140 2.316 1.00 0.43 C ATOM 867 C ILE A 56 -9.331 0.824 3.373 1.00 0.50 C ATOM 868 O ILE A 56 -10.532 0.999 3.203 1.00 0.58 O ATOM 869 CB ILE A 56 -7.808 -1.118 2.900 1.00 0.43 C ATOM 870 CG1 ILE A 56 -6.830 -1.796 1.934 1.00 0.51 C ATOM 871 CG2 ILE A 56 -8.899 -2.133 3.259 1.00 0.65 C ATOM 872 CD1 ILE A 56 -5.435 -1.171 1.979 1.00 1.27 C ATOM 0 H ILE A 56 -6.553 0.943 2.171 1.00 0.37 H new ATOM 0 HA ILE A 56 -9.091 -0.191 1.480 1.00 0.43 H new ATOM 0 HB ILE A 56 -7.238 -0.795 3.771 1.00 0.43 H new ATOM 0 HG12 ILE A 56 -6.758 -2.856 2.179 1.00 0.51 H new ATOM 0 HG13 ILE A 56 -7.222 -1.730 0.919 1.00 0.51 H new ATOM 0 HG21 ILE A 56 -8.439 -3.030 3.674 1.00 0.65 H new ATOM 0 HG22 ILE A 56 -9.574 -1.697 3.996 1.00 0.65 H new ATOM 0 HG23 ILE A 56 -9.461 -2.395 2.363 1.00 0.65 H new ATOM 0 HD11 ILE A 56 -4.782 -1.688 1.276 1.00 1.27 H new ATOM 0 HD12 ILE A 56 -5.499 -0.118 1.707 1.00 1.27 H new ATOM 0 HD13 ILE A 56 -5.028 -1.261 2.986 1.00 1.27 H new ATOM 884 N CYS A 57 -8.704 1.157 4.504 1.00 0.48 N ATOM 885 CA CYS A 57 -9.427 1.593 5.680 1.00 0.52 C ATOM 886 C CYS A 57 -9.846 3.066 5.539 1.00 0.42 C ATOM 887 O CYS A 57 -10.701 3.524 6.290 1.00 0.45 O ATOM 888 CB CYS A 57 -8.594 1.257 6.935 1.00 0.63 C ATOM 889 SG CYS A 57 -6.872 1.851 6.907 1.00 0.60 S ATOM 0 H CYS A 57 -7.691 1.129 4.621 1.00 0.48 H new ATOM 0 HA CYS A 57 -10.368 1.054 5.791 1.00 0.52 H new ATOM 0 HB2 CYS A 57 -9.093 1.681 7.807 1.00 0.63 H new ATOM 0 HB3 CYS A 57 -8.586 0.175 7.067 1.00 0.63 H new ATOM 0 HG CYS A 57 -6.456 1.919 5.677 1.00 0.60 H new ATOM 894 N ARG A 58 -9.324 3.796 4.541 1.00 0.39 N ATOM 895 CA ARG A 58 -9.884 5.056 4.032 1.00 0.42 C ATOM 896 C ARG A 58 -9.536 6.263 4.912 1.00 0.58 C ATOM 897 O ARG A 58 -9.963 7.382 4.627 1.00 0.97 O ATOM 898 CB ARG A 58 -11.400 4.884 3.788 1.00 0.46 C ATOM 899 CG ARG A 58 -11.903 5.511 2.483 1.00 0.59 C ATOM 900 CD ARG A 58 -11.702 7.027 2.453 1.00 1.53 C ATOM 901 NE ARG A 58 -12.494 7.671 1.392 1.00 2.03 N ATOM 902 CZ ARG A 58 -12.242 7.634 0.076 1.00 2.34 C ATOM 903 NH1 ARG A 58 -11.183 6.971 -0.388 1.00 3.27 N ATOM 904 NH2 ARG A 58 -13.055 8.264 -0.773 1.00 2.70 N ATOM 0 H ARG A 58 -8.474 3.516 4.051 1.00 0.39 H new ATOM 0 HA ARG A 58 -9.415 5.284 3.075 1.00 0.42 H new ATOM 0 HB2 ARG A 58 -11.637 3.820 3.781 1.00 0.46 H new ATOM 0 HB3 ARG A 58 -11.943 5.326 4.623 1.00 0.46 H new ATOM 0 HG2 ARG A 58 -11.379 5.060 1.640 1.00 0.59 H new ATOM 0 HG3 ARG A 58 -12.962 5.284 2.358 1.00 0.59 H new ATOM 0 HD2 ARG A 58 -11.981 7.448 3.419 1.00 1.53 H new ATOM 0 HD3 ARG A 58 -10.646 7.249 2.301 1.00 1.53 H new ATOM 0 HE ARG A 58 -13.316 8.198 1.688 1.00 2.03 H new ATOM 0 HH11 ARG A 58 -10.560 6.488 0.259 1.00 3.27 H new ATOM 0 HH12 ARG A 58 -10.996 6.946 -1.390 1.00 3.27 H new ATOM 0 HH21 ARG A 58 -13.866 8.772 -0.420 1.00 2.70 H new ATOM 0 HH22 ARG A 58 -12.866 8.238 -1.775 1.00 2.70 H new ATOM 918 N VAL A 59 -8.722 6.085 5.949 1.00 0.38 N ATOM 919 CA VAL A 59 -8.445 7.139 6.923 1.00 0.41 C ATOM 920 C VAL A 59 -7.031 7.640 6.790 1.00 0.38 C ATOM 921 O VAL A 59 -6.151 6.911 6.362 1.00 0.34 O ATOM 922 CB VAL A 59 -8.656 6.651 8.355 1.00 0.45 C ATOM 923 CG1 VAL A 59 -9.926 5.823 8.424 1.00 0.49 C ATOM 924 CG2 VAL A 59 -7.498 5.824 8.916 1.00 0.43 C ATOM 0 H VAL A 59 -8.236 5.208 6.138 1.00 0.38 H new ATOM 0 HA VAL A 59 -9.144 7.949 6.714 1.00 0.41 H new ATOM 0 HB VAL A 59 -8.724 7.548 8.970 1.00 0.45 H new ATOM 0 HG11 VAL A 59 -10.078 5.474 9.445 1.00 0.49 H new ATOM 0 HG12 VAL A 59 -10.776 6.434 8.119 1.00 0.49 H new ATOM 0 HG13 VAL A 59 -9.838 4.965 7.757 1.00 0.49 H new ATOM 0 HG21 VAL A 59 -7.730 5.518 9.936 1.00 0.43 H new ATOM 0 HG22 VAL A 59 -7.349 4.939 8.297 1.00 0.43 H new ATOM 0 HG23 VAL A 59 -6.588 6.424 8.915 1.00 0.43 H new ATOM 934 N ASP A 60 -6.769 8.862 7.213 1.00 0.39 N ATOM 935 CA ASP A 60 -5.418 9.356 7.215 1.00 0.36 C ATOM 936 C ASP A 60 -4.654 8.531 8.225 1.00 0.34 C ATOM 937 O ASP A 60 -5.050 8.457 9.386 1.00 0.42 O ATOM 938 CB ASP A 60 -5.366 10.832 7.616 1.00 0.44 C ATOM 939 CG ASP A 60 -6.472 11.647 6.950 1.00 0.52 C ATOM 940 OD1 ASP A 60 -7.633 11.511 7.405 1.00 1.57 O ATOM 941 OD2 ASP A 60 -6.245 12.251 5.877 1.00 1.63 O ATOM 0 H ASP A 60 -7.470 9.520 7.555 1.00 0.39 H new ATOM 0 HA ASP A 60 -4.988 9.275 6.217 1.00 0.36 H new ATOM 0 HB2 ASP A 60 -5.456 10.916 8.699 1.00 0.44 H new ATOM 0 HB3 ASP A 60 -4.396 11.247 7.343 1.00 0.44 H new ATOM 946 N ILE A 61 -3.581 7.892 7.770 1.00 0.34 N ATOM 947 CA ILE A 61 -2.771 7.012 8.578 1.00 0.44 C ATOM 948 C ILE A 61 -2.436 7.643 9.927 1.00 0.52 C ATOM 949 O ILE A 61 -2.466 6.972 10.955 1.00 0.65 O ATOM 950 CB ILE A 61 -1.531 6.613 7.782 1.00 0.49 C ATOM 951 CG1 ILE A 61 -1.953 5.992 6.436 1.00 0.53 C ATOM 952 CG2 ILE A 61 -0.728 5.617 8.608 1.00 0.61 C ATOM 953 CD1 ILE A 61 -1.672 6.957 5.286 1.00 0.54 C ATOM 0 H ILE A 61 -3.251 7.979 6.809 1.00 0.34 H new ATOM 0 HA ILE A 61 -3.330 6.106 8.813 1.00 0.44 H new ATOM 0 HB ILE A 61 -0.916 7.488 7.572 1.00 0.49 H new ATOM 0 HG12 ILE A 61 -1.413 5.059 6.275 1.00 0.53 H new ATOM 0 HG13 ILE A 61 -3.015 5.746 6.460 1.00 0.53 H new ATOM 0 HG21 ILE A 61 0.163 5.320 8.055 1.00 0.61 H new ATOM 0 HG22 ILE A 61 -0.433 6.080 9.550 1.00 0.61 H new ATOM 0 HG23 ILE A 61 -1.339 4.737 8.812 1.00 0.61 H new ATOM 0 HD11 ILE A 61 -1.977 6.500 4.345 1.00 0.54 H new ATOM 0 HD12 ILE A 61 -2.232 7.879 5.440 1.00 0.54 H new ATOM 0 HD13 ILE A 61 -0.606 7.182 5.252 1.00 0.54 H new