USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 385 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 169:sc= 2.59! USER MOD Set 1.2: A 37 HIS : no HE2:sc= -0.241 K(o=-1.2,f=-2.1) USER MOD Set 1.3: A 54 CYS SG : rot 115:sc= 0.524! USER MOD Set 1.4: A 57 CYS SG : rot -165:sc= -4.05! USER MOD Set 2.1: A 17 CYS SG : rot -157:sc= 1.27 USER MOD Set 2.2: A 40 HIS : no HD1:sc= 0.0822 K(o=1.4,f=-0.98) USER MOD Single : A 16 LYS NZ :NH3+ -120:sc= 1.26 (180deg=-0.37) 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 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.5 K(o=0.5,f=-3.4!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 50 THR OG1 : rot 90:sc= 0.765 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.599 4.604 -2.907 1.00 0.94 N ATOM 201 CA GLU A 15 -8.413 3.845 -3.263 1.00 0.85 C ATOM 202 C GLU A 15 -7.192 4.758 -3.186 1.00 0.77 C ATOM 203 O GLU A 15 -6.847 5.432 -4.153 1.00 0.77 O ATOM 204 CB GLU A 15 -8.589 3.189 -4.644 1.00 0.85 C ATOM 205 CG GLU A 15 -9.168 4.118 -5.727 1.00 1.55 C ATOM 206 CD GLU A 15 -8.977 3.524 -7.125 1.00 2.10 C ATOM 207 OE1 GLU A 15 -10.001 3.240 -7.784 1.00 2.89 O ATOM 208 OE2 GLU A 15 -7.802 3.349 -7.519 1.00 2.94 O ATOM 0 HA GLU A 15 -8.259 3.030 -2.556 1.00 0.85 H new ATOM 0 HB2 GLU A 15 -7.621 2.819 -4.982 1.00 0.85 H new ATOM 0 HB3 GLU A 15 -9.243 2.323 -4.539 1.00 0.85 H new ATOM 0 HG2 GLU A 15 -10.229 4.281 -5.540 1.00 1.55 H new ATOM 0 HG3 GLU A 15 -8.681 5.092 -5.673 1.00 1.55 H new ATOM 215 N LYS A 16 -6.500 4.799 -2.041 1.00 0.78 N ATOM 216 CA LYS A 16 -5.304 5.625 -1.949 1.00 0.77 C ATOM 217 C LYS A 16 -4.175 4.933 -1.203 1.00 0.69 C ATOM 218 O LYS A 16 -4.379 4.220 -0.222 1.00 0.78 O ATOM 219 CB LYS A 16 -5.647 7.021 -1.416 1.00 0.98 C ATOM 220 CG LYS A 16 -5.579 7.185 0.090 1.00 1.37 C ATOM 221 CD LYS A 16 -6.381 8.421 0.528 1.00 1.19 C ATOM 222 CE LYS A 16 -5.856 9.726 -0.089 1.00 1.39 C ATOM 223 NZ LYS A 16 -4.841 10.384 0.760 1.00 2.71 N ATOM 0 H LYS A 16 -6.742 4.285 -1.194 1.00 0.78 H new ATOM 0 HA LYS A 16 -4.912 5.770 -2.956 1.00 0.77 H new ATOM 0 HB2 LYS A 16 -4.968 7.741 -1.872 1.00 0.98 H new ATOM 0 HB3 LYS A 16 -6.653 7.279 -1.746 1.00 0.98 H new ATOM 0 HG2 LYS A 16 -5.975 6.294 0.578 1.00 1.37 H new ATOM 0 HG3 LYS A 16 -4.541 7.286 0.405 1.00 1.37 H new ATOM 0 HD2 LYS A 16 -7.426 8.288 0.248 1.00 1.19 H new ATOM 0 HD3 LYS A 16 -6.350 8.501 1.615 1.00 1.19 H new ATOM 0 HE2 LYS A 16 -5.425 9.514 -1.067 1.00 1.39 H new ATOM 0 HE3 LYS A 16 -6.690 10.410 -0.249 1.00 1.39 H new ATOM 0 HZ1 LYS A 16 -5.173 11.333 1.026 1.00 2.71 H new ATOM 0 HZ2 LYS A 16 -4.687 9.818 1.619 1.00 2.71 H new ATOM 0 HZ3 LYS A 16 -3.948 10.465 0.234 1.00 2.71 H new ATOM 237 N CYS A 17 -2.972 5.172 -1.709 1.00 0.59 N ATOM 238 CA CYS A 17 -1.708 4.678 -1.218 1.00 0.59 C ATOM 239 C CYS A 17 -1.449 5.345 0.133 1.00 0.60 C ATOM 240 O CYS A 17 -1.270 6.559 0.180 1.00 0.72 O ATOM 241 CB CYS A 17 -0.682 5.133 -2.262 1.00 0.56 C ATOM 242 SG CYS A 17 0.930 4.335 -2.077 1.00 0.71 S ATOM 0 H CYS A 17 -2.854 5.760 -2.534 1.00 0.59 H new ATOM 0 HA CYS A 17 -1.671 3.597 -1.080 1.00 0.59 H new ATOM 0 HB2 CYS A 17 -1.071 4.924 -3.259 1.00 0.56 H new ATOM 0 HB3 CYS A 17 -0.555 6.213 -2.190 1.00 0.56 H new ATOM 0 HG CYS A 17 1.847 5.076 -2.625 1.00 0.71 H new ATOM 247 N THR A 18 -1.402 4.589 1.234 1.00 0.54 N ATOM 248 CA THR A 18 -1.139 5.188 2.540 1.00 0.59 C ATOM 249 C THR A 18 0.270 5.789 2.580 1.00 0.56 C ATOM 250 O THR A 18 0.516 6.742 3.304 1.00 0.71 O ATOM 251 CB THR A 18 -1.400 4.184 3.677 1.00 0.69 C ATOM 252 OG1 THR A 18 -1.805 4.838 4.858 1.00 0.76 O ATOM 253 CG2 THR A 18 -0.170 3.349 4.020 1.00 0.76 C ATOM 0 H THR A 18 -1.540 3.578 1.246 1.00 0.54 H new ATOM 0 HA THR A 18 -1.838 6.010 2.698 1.00 0.59 H new ATOM 0 HB THR A 18 -2.190 3.531 3.305 1.00 0.69 H new ATOM 0 HG1 THR A 18 -1.965 4.174 5.561 1.00 0.76 H new ATOM 0 HG21 THR A 18 -0.413 2.659 4.828 1.00 0.76 H new ATOM 0 HG22 THR A 18 0.143 2.784 3.142 1.00 0.76 H new ATOM 0 HG23 THR A 18 0.640 4.007 4.336 1.00 0.76 H new ATOM 261 N ILE A 19 1.206 5.231 1.809 1.00 0.48 N ATOM 262 CA ILE A 19 2.597 5.629 1.837 1.00 0.51 C ATOM 263 C ILE A 19 2.775 6.960 1.099 1.00 0.58 C ATOM 264 O ILE A 19 3.312 7.903 1.672 1.00 0.70 O ATOM 265 CB ILE A 19 3.412 4.474 1.252 1.00 0.44 C ATOM 266 CG1 ILE A 19 3.402 3.283 2.229 1.00 0.51 C ATOM 267 CG2 ILE A 19 4.856 4.890 0.978 1.00 0.47 C ATOM 268 CD1 ILE A 19 3.369 1.964 1.462 1.00 0.48 C ATOM 0 H ILE A 19 1.008 4.483 1.144 1.00 0.48 H new ATOM 0 HA ILE A 19 2.955 5.814 2.850 1.00 0.51 H new ATOM 0 HB ILE A 19 2.953 4.187 0.306 1.00 0.44 H new ATOM 0 HG12 ILE A 19 4.287 3.319 2.865 1.00 0.51 H new ATOM 0 HG13 ILE A 19 2.535 3.351 2.886 1.00 0.51 H new ATOM 0 HG21 ILE A 19 5.406 4.045 0.563 1.00 0.47 H new ATOM 0 HG22 ILE A 19 4.868 5.715 0.266 1.00 0.47 H new ATOM 0 HG23 ILE A 19 5.326 5.207 1.909 1.00 0.47 H new ATOM 0 HD11 ILE A 19 3.362 1.133 2.167 1.00 0.48 H new ATOM 0 HD12 ILE A 19 2.471 1.924 0.846 1.00 0.48 H new ATOM 0 HD13 ILE A 19 4.250 1.892 0.824 1.00 0.48 H new ATOM 280 N CYS A 20 2.315 7.064 -0.155 1.00 0.56 N ATOM 281 CA CYS A 20 2.393 8.335 -0.879 1.00 0.66 C ATOM 282 C CYS A 20 1.339 9.320 -0.350 1.00 0.57 C ATOM 283 O CYS A 20 1.333 10.480 -0.751 1.00 0.60 O ATOM 284 CB CYS A 20 2.090 8.149 -2.378 1.00 0.92 C ATOM 285 SG CYS A 20 3.168 6.957 -3.214 1.00 1.24 S ATOM 0 H CYS A 20 1.893 6.298 -0.679 1.00 0.56 H new ATOM 0 HA CYS A 20 3.406 8.711 -0.733 1.00 0.66 H new ATOM 0 HB2 CYS A 20 1.055 7.826 -2.490 1.00 0.92 H new ATOM 0 HB3 CYS A 20 2.179 9.114 -2.877 1.00 0.92 H new ATOM 290 N LEU A 21 0.370 8.836 0.437 1.00 0.57 N ATOM 291 CA LEU A 21 -0.887 9.500 0.759 1.00 0.64 C ATOM 292 C LEU A 21 -1.593 10.071 -0.472 1.00 0.71 C ATOM 293 O LEU A 21 -2.428 10.966 -0.345 1.00 1.04 O ATOM 294 CB LEU A 21 -0.659 10.537 1.866 1.00 0.73 C ATOM 295 CG LEU A 21 -0.183 9.867 3.163 1.00 0.75 C ATOM 296 CD1 LEU A 21 0.358 10.927 4.112 1.00 0.90 C ATOM 297 CD2 LEU A 21 -1.327 9.112 3.852 1.00 0.75 C ATOM 0 H LEU A 21 0.451 7.924 0.886 1.00 0.57 H new ATOM 0 HA LEU A 21 -1.580 8.751 1.142 1.00 0.64 H new ATOM 0 HB2 LEU A 21 0.081 11.267 1.538 1.00 0.73 H new ATOM 0 HB3 LEU A 21 -1.584 11.083 2.053 1.00 0.73 H new ATOM 0 HG LEU A 21 0.599 9.152 2.908 1.00 0.75 H new ATOM 0 HD11 LEU A 21 0.696 10.452 5.033 1.00 0.90 H new ATOM 0 HD12 LEU A 21 1.195 11.444 3.642 1.00 0.90 H new ATOM 0 HD13 LEU A 21 -0.429 11.645 4.342 1.00 0.90 H new ATOM 0 HD21 LEU A 21 -0.958 8.649 4.767 1.00 0.75 H new ATOM 0 HD22 LEU A 21 -2.128 9.809 4.096 1.00 0.75 H new ATOM 0 HD23 LEU A 21 -1.709 8.341 3.183 1.00 0.75 H new ATOM 309 N SER A 22 -1.349 9.486 -1.646 1.00 0.67 N ATOM 310 CA SER A 22 -1.896 9.932 -2.914 1.00 0.72 C ATOM 311 C SER A 22 -2.830 8.849 -3.433 1.00 0.68 C ATOM 312 O SER A 22 -2.669 7.679 -3.088 1.00 0.63 O ATOM 313 CB SER A 22 -0.762 10.215 -3.901 1.00 0.77 C ATOM 314 OG SER A 22 -1.218 11.117 -4.884 1.00 1.83 O ATOM 0 H SER A 22 -0.748 8.667 -1.736 1.00 0.67 H new ATOM 0 HA SER A 22 -2.456 10.859 -2.789 1.00 0.72 H new ATOM 0 HB2 SER A 22 0.097 10.634 -3.376 1.00 0.77 H new ATOM 0 HB3 SER A 22 -0.430 9.288 -4.367 1.00 0.77 H new ATOM 0 HG SER A 22 -0.494 11.303 -5.518 1.00 1.83 H new ATOM 320 N ILE A 23 -3.829 9.236 -4.219 1.00 0.76 N ATOM 321 CA ILE A 23 -4.828 8.332 -4.755 1.00 0.76 C ATOM 322 C ILE A 23 -4.160 7.430 -5.805 1.00 0.78 C ATOM 323 O ILE A 23 -3.078 7.737 -6.306 1.00 0.84 O ATOM 324 CB ILE A 23 -5.952 9.211 -5.345 1.00 0.86 C ATOM 325 CG1 ILE A 23 -6.734 9.907 -4.218 1.00 0.90 C ATOM 326 CG2 ILE A 23 -6.909 8.477 -6.283 1.00 0.92 C ATOM 327 CD1 ILE A 23 -7.726 8.968 -3.540 1.00 1.71 C ATOM 0 H ILE A 23 -3.965 10.206 -4.504 1.00 0.76 H new ATOM 0 HA ILE A 23 -5.258 7.674 -4.000 1.00 0.76 H new ATOM 0 HB ILE A 23 -5.448 9.951 -5.966 1.00 0.86 H new ATOM 0 HG12 ILE A 23 -6.034 10.291 -3.476 1.00 0.90 H new ATOM 0 HG13 ILE A 23 -7.269 10.765 -4.625 1.00 0.90 H new ATOM 0 HG21 ILE A 23 -7.665 9.172 -6.649 1.00 0.92 H new ATOM 0 HG22 ILE A 23 -6.351 8.070 -7.127 1.00 0.92 H new ATOM 0 HG23 ILE A 23 -7.395 7.664 -5.744 1.00 0.92 H new ATOM 0 HD11 ILE A 23 -8.254 9.504 -2.752 1.00 1.71 H new ATOM 0 HD12 ILE A 23 -8.444 8.605 -4.275 1.00 1.71 H new ATOM 0 HD13 ILE A 23 -7.190 8.123 -3.108 1.00 1.71 H new ATOM 339 N LEU A 24 -4.800 6.303 -6.108 1.00 0.77 N ATOM 340 CA LEU A 24 -4.404 5.331 -7.110 1.00 0.80 C ATOM 341 C LEU A 24 -5.282 5.520 -8.352 1.00 0.91 C ATOM 342 O LEU A 24 -5.789 6.609 -8.593 1.00 0.95 O ATOM 343 CB LEU A 24 -4.588 3.950 -6.467 1.00 0.78 C ATOM 344 CG LEU A 24 -3.740 3.809 -5.198 1.00 0.70 C ATOM 345 CD1 LEU A 24 -4.146 2.551 -4.451 1.00 0.74 C ATOM 346 CD2 LEU A 24 -2.266 3.766 -5.581 1.00 0.67 C ATOM 0 H LEU A 24 -5.659 6.033 -5.629 1.00 0.77 H new ATOM 0 HA LEU A 24 -3.369 5.446 -7.431 1.00 0.80 H new ATOM 0 HB2 LEU A 24 -5.639 3.797 -6.223 1.00 0.78 H new ATOM 0 HB3 LEU A 24 -4.310 3.174 -7.181 1.00 0.78 H new ATOM 0 HG LEU A 24 -3.904 4.664 -4.542 1.00 0.70 H new ATOM 0 HD11 LEU A 24 -3.542 2.452 -3.549 1.00 0.74 H new ATOM 0 HD12 LEU A 24 -5.199 2.614 -4.177 1.00 0.74 H new ATOM 0 HD13 LEU A 24 -3.989 1.682 -5.090 1.00 0.74 H new ATOM 0 HD21 LEU A 24 -1.659 3.666 -4.681 1.00 0.67 H new ATOM 0 HD22 LEU A 24 -2.085 2.915 -6.237 1.00 0.67 H new ATOM 0 HD23 LEU A 24 -1.998 4.687 -6.099 1.00 0.67 H new ATOM 358 N GLU A 25 -5.460 4.486 -9.164 1.00 0.98 N ATOM 359 CA GLU A 25 -6.514 4.426 -10.157 1.00 1.10 C ATOM 360 C GLU A 25 -6.765 2.967 -10.546 1.00 1.14 C ATOM 361 O GLU A 25 -5.965 2.079 -10.230 1.00 1.13 O ATOM 362 CB GLU A 25 -6.137 5.254 -11.391 1.00 1.12 C ATOM 363 CG GLU A 25 -4.912 4.718 -12.133 1.00 1.03 C ATOM 364 CD GLU A 25 -4.545 5.612 -13.320 1.00 1.11 C ATOM 365 OE1 GLU A 25 -5.149 5.412 -14.397 1.00 2.22 O ATOM 366 OE2 GLU A 25 -3.678 6.496 -13.139 1.00 1.47 O ATOM 0 H GLU A 25 -4.866 3.657 -9.148 1.00 0.98 H new ATOM 0 HA GLU A 25 -7.427 4.846 -9.735 1.00 1.10 H new ATOM 0 HB2 GLU A 25 -6.985 5.278 -12.076 1.00 1.12 H new ATOM 0 HB3 GLU A 25 -5.945 6.282 -11.084 1.00 1.12 H new ATOM 0 HG2 GLU A 25 -4.067 4.656 -11.447 1.00 1.03 H new ATOM 0 HG3 GLU A 25 -5.112 3.706 -12.485 1.00 1.03 H new ATOM 373 N GLU A 26 -7.842 2.717 -11.293 1.00 1.26 N ATOM 374 CA GLU A 26 -8.197 1.384 -11.755 1.00 1.30 C ATOM 375 C GLU A 26 -7.344 0.996 -12.966 1.00 1.14 C ATOM 376 O GLU A 26 -7.796 1.043 -14.108 1.00 1.74 O ATOM 377 CB GLU A 26 -9.706 1.328 -12.056 1.00 1.64 C ATOM 378 CG GLU A 26 -10.167 -0.106 -12.361 1.00 1.81 C ATOM 379 CD GLU A 26 -11.685 -0.215 -12.544 1.00 1.99 C ATOM 380 OE1 GLU A 26 -12.254 0.645 -13.254 1.00 2.33 O ATOM 381 OE2 GLU A 26 -12.258 -1.182 -11.993 1.00 2.98 O ATOM 0 H GLU A 26 -8.493 3.442 -11.594 1.00 1.26 H new ATOM 0 HA GLU A 26 -7.988 0.653 -10.974 1.00 1.30 H new ATOM 0 HB2 GLU A 26 -10.263 1.717 -11.203 1.00 1.64 H new ATOM 0 HB3 GLU A 26 -9.933 1.973 -12.905 1.00 1.64 H new ATOM 0 HG2 GLU A 26 -9.670 -0.458 -13.265 1.00 1.81 H new ATOM 0 HG3 GLU A 26 -9.855 -0.763 -11.549 1.00 1.81 H new ATOM 388 N GLY A 27 -6.105 0.575 -12.712 1.00 1.00 N ATOM 389 CA GLY A 27 -5.236 -0.009 -13.726 1.00 1.18 C ATOM 390 C GLY A 27 -3.813 0.519 -13.615 1.00 1.09 C ATOM 391 O GLY A 27 -3.215 0.897 -14.618 1.00 1.48 O ATOM 0 H GLY A 27 -5.676 0.631 -11.789 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -5.231 -1.094 -13.621 1.00 1.18 H new ATOM 0 HA3 GLY A 27 -5.631 0.214 -14.717 1.00 1.18 H new ATOM 395 N GLU A 28 -3.256 0.517 -12.404 1.00 1.17 N ATOM 396 CA GLU A 28 -1.936 1.067 -12.115 1.00 1.02 C ATOM 397 C GLU A 28 -1.123 -0.002 -11.392 1.00 0.87 C ATOM 398 O GLU A 28 -1.676 -1.022 -10.974 1.00 0.87 O ATOM 399 CB GLU A 28 -2.104 2.333 -11.258 1.00 0.98 C ATOM 400 CG GLU A 28 -1.390 3.569 -11.820 1.00 1.37 C ATOM 401 CD GLU A 28 0.017 3.702 -11.259 1.00 2.12 C ATOM 402 OE1 GLU A 28 0.189 4.501 -10.308 1.00 2.48 O ATOM 403 OE2 GLU A 28 0.888 2.967 -11.770 1.00 3.52 O ATOM 0 H GLU A 28 -3.719 0.126 -11.584 1.00 1.17 H new ATOM 0 HA GLU A 28 -1.409 1.346 -13.028 1.00 1.02 H new ATOM 0 HB2 GLU A 28 -3.167 2.554 -11.160 1.00 0.98 H new ATOM 0 HB3 GLU A 28 -1.726 2.133 -10.255 1.00 0.98 H new ATOM 0 HG2 GLU A 28 -1.345 3.502 -12.907 1.00 1.37 H new ATOM 0 HG3 GLU A 28 -1.965 4.463 -11.580 1.00 1.37 H new ATOM 410 N ASP A 29 0.184 0.203 -11.235 1.00 0.82 N ATOM 411 CA ASP A 29 0.989 -0.740 -10.491 1.00 0.74 C ATOM 412 C ASP A 29 0.621 -0.647 -9.018 1.00 0.58 C ATOM 413 O ASP A 29 0.777 0.379 -8.363 1.00 0.52 O ATOM 414 CB ASP A 29 2.493 -0.624 -10.790 1.00 0.93 C ATOM 415 CG ASP A 29 3.301 0.525 -10.166 1.00 2.61 C ATOM 416 OD1 ASP A 29 3.443 0.541 -8.922 1.00 4.31 O ATOM 417 OD2 ASP A 29 3.923 1.270 -10.950 1.00 3.18 O ATOM 0 H ASP A 29 0.694 1.003 -11.610 1.00 0.82 H new ATOM 0 HA ASP A 29 0.759 -1.752 -10.824 1.00 0.74 H new ATOM 0 HB2 ASP A 29 2.961 -1.558 -10.480 1.00 0.93 H new ATOM 0 HB3 ASP A 29 2.607 -0.554 -11.872 1.00 0.93 H new ATOM 422 N VAL A 30 0.063 -1.733 -8.494 1.00 0.67 N ATOM 423 CA VAL A 30 -0.311 -1.842 -7.102 1.00 0.65 C ATOM 424 C VAL A 30 -0.032 -3.274 -6.672 1.00 0.66 C ATOM 425 O VAL A 30 0.117 -4.171 -7.500 1.00 0.73 O ATOM 426 CB VAL A 30 -1.781 -1.434 -6.872 1.00 0.72 C ATOM 427 CG1 VAL A 30 -2.039 0.032 -7.242 1.00 0.71 C ATOM 428 CG2 VAL A 30 -2.773 -2.305 -7.653 1.00 0.84 C ATOM 0 H VAL A 30 -0.142 -2.571 -9.038 1.00 0.67 H new ATOM 0 HA VAL A 30 0.274 -1.153 -6.493 1.00 0.65 H new ATOM 0 HB VAL A 30 -1.945 -1.581 -5.804 1.00 0.72 H new ATOM 0 HG11 VAL A 30 -3.087 0.273 -7.064 1.00 0.71 H new ATOM 0 HG12 VAL A 30 -1.409 0.678 -6.631 1.00 0.71 H new ATOM 0 HG13 VAL A 30 -1.805 0.188 -8.295 1.00 0.71 H new ATOM 0 HG21 VAL A 30 -3.790 -1.969 -7.450 1.00 0.84 H new ATOM 0 HG22 VAL A 30 -2.569 -2.221 -8.720 1.00 0.84 H new ATOM 0 HG23 VAL A 30 -2.666 -3.345 -7.344 1.00 0.84 H new ATOM 438 N ARG A 31 0.020 -3.495 -5.365 1.00 0.70 N ATOM 439 CA ARG A 31 0.143 -4.803 -4.763 1.00 0.65 C ATOM 440 C ARG A 31 -0.860 -4.841 -3.632 1.00 0.60 C ATOM 441 O ARG A 31 -1.195 -3.811 -3.049 1.00 0.83 O ATOM 442 CB ARG A 31 1.572 -5.018 -4.253 1.00 0.77 C ATOM 443 CG ARG A 31 2.465 -5.673 -5.310 1.00 0.98 C ATOM 444 CD ARG A 31 3.069 -6.963 -4.752 1.00 1.32 C ATOM 445 NE ARG A 31 3.789 -7.702 -5.794 1.00 1.93 N ATOM 446 CZ ARG A 31 4.417 -8.867 -5.607 1.00 2.38 C ATOM 447 NH1 ARG A 31 4.934 -9.516 -6.650 1.00 3.41 N ATOM 448 NH2 ARG A 31 4.518 -9.383 -4.381 1.00 2.56 N ATOM 0 H ARG A 31 -0.024 -2.741 -4.679 1.00 0.70 H new ATOM 0 HA ARG A 31 -0.055 -5.600 -5.479 1.00 0.65 H new ATOM 0 HB2 ARG A 31 2.000 -4.060 -3.960 1.00 0.77 H new ATOM 0 HB3 ARG A 31 1.548 -5.643 -3.360 1.00 0.77 H new ATOM 0 HG2 ARG A 31 1.884 -5.891 -6.206 1.00 0.98 H new ATOM 0 HG3 ARG A 31 3.259 -4.987 -5.604 1.00 0.98 H new ATOM 0 HD2 ARG A 31 3.749 -6.726 -3.934 1.00 1.32 H new ATOM 0 HD3 ARG A 31 2.279 -7.589 -4.338 1.00 1.32 H new ATOM 0 HE ARG A 31 3.812 -7.297 -6.730 1.00 1.93 H new ATOM 0 HH11 ARG A 31 4.850 -9.123 -7.588 1.00 3.41 H new ATOM 0 HH12 ARG A 31 5.414 -10.405 -6.511 1.00 3.41 H new ATOM 0 HH21 ARG A 31 4.116 -8.888 -3.585 1.00 2.56 H new ATOM 0 HH22 ARG A 31 4.997 -10.272 -4.240 1.00 2.56 H new ATOM 462 N ARG A 32 -1.344 -6.042 -3.333 1.00 0.57 N ATOM 463 CA ARG A 32 -2.370 -6.259 -2.339 1.00 0.60 C ATOM 464 C ARG A 32 -1.699 -7.066 -1.242 1.00 0.65 C ATOM 465 O ARG A 32 -1.001 -8.029 -1.544 1.00 0.95 O ATOM 466 CB ARG A 32 -3.533 -7.007 -3.006 1.00 0.77 C ATOM 467 CG ARG A 32 -4.890 -6.708 -2.370 1.00 1.46 C ATOM 468 CD ARG A 32 -4.915 -6.962 -0.861 1.00 0.65 C ATOM 469 NE ARG A 32 -6.250 -7.427 -0.449 1.00 1.18 N ATOM 470 CZ ARG A 32 -6.621 -8.706 -0.292 1.00 2.19 C ATOM 471 NH1 ARG A 32 -7.882 -8.992 0.037 1.00 2.74 N ATOM 472 NH2 ARG A 32 -5.747 -9.695 -0.474 1.00 3.30 N ATOM 0 H ARG A 32 -1.025 -6.899 -3.785 1.00 0.57 H new ATOM 0 HA ARG A 32 -2.786 -5.344 -1.918 1.00 0.60 H new ATOM 0 HB2 ARG A 32 -3.568 -6.741 -4.062 1.00 0.77 H new ATOM 0 HB3 ARG A 32 -3.344 -8.079 -2.954 1.00 0.77 H new ATOM 0 HG2 ARG A 32 -5.153 -5.668 -2.562 1.00 1.46 H new ATOM 0 HG3 ARG A 32 -5.652 -7.323 -2.849 1.00 1.46 H new ATOM 0 HD2 ARG A 32 -4.164 -7.707 -0.597 1.00 0.65 H new ATOM 0 HD3 ARG A 32 -4.659 -6.048 -0.326 1.00 0.65 H new ATOM 0 HE ARG A 32 -6.955 -6.713 -0.267 1.00 1.18 H new ATOM 0 HH11 ARG A 32 -8.558 -8.240 0.168 1.00 2.74 H new ATOM 0 HH12 ARG A 32 -8.170 -9.963 0.158 1.00 2.74 H new ATOM 0 HH21 ARG A 32 -4.784 -9.483 -0.736 1.00 3.30 H new ATOM 0 HH22 ARG A 32 -6.041 -10.664 -0.352 1.00 3.30 H new ATOM 486 N LEU A 33 -1.888 -6.669 0.012 1.00 0.52 N ATOM 487 CA LEU A 33 -1.220 -7.255 1.159 1.00 0.50 C ATOM 488 C LEU A 33 -2.287 -7.961 1.993 1.00 0.52 C ATOM 489 O LEU A 33 -3.479 -7.776 1.737 1.00 0.69 O ATOM 490 CB LEU A 33 -0.445 -6.191 1.970 1.00 0.48 C ATOM 491 CG LEU A 33 -0.378 -4.791 1.352 1.00 0.85 C ATOM 492 CD1 LEU A 33 0.113 -3.798 2.406 1.00 1.05 C ATOM 493 CD2 LEU A 33 0.567 -4.704 0.148 1.00 1.40 C ATOM 0 H LEU A 33 -2.526 -5.913 0.260 1.00 0.52 H new ATOM 0 HA LEU A 33 -0.467 -7.976 0.839 1.00 0.50 H new ATOM 0 HB2 LEU A 33 -0.903 -6.110 2.956 1.00 0.48 H new ATOM 0 HB3 LEU A 33 0.574 -6.549 2.121 1.00 0.48 H new ATOM 0 HG LEU A 33 -1.385 -4.557 1.006 1.00 0.85 H new ATOM 0 HD11 LEU A 33 0.162 -2.800 1.971 1.00 1.05 H new ATOM 0 HD12 LEU A 33 -0.577 -3.792 3.250 1.00 1.05 H new ATOM 0 HD13 LEU A 33 1.104 -4.093 2.750 1.00 1.05 H new ATOM 0 HD21 LEU A 33 0.567 -3.686 -0.241 1.00 1.40 H new ATOM 0 HD22 LEU A 33 1.577 -4.974 0.458 1.00 1.40 H new ATOM 0 HD23 LEU A 33 0.230 -5.390 -0.629 1.00 1.40 H new ATOM 505 N PRO A 34 -1.888 -8.765 2.986 1.00 0.43 N ATOM 506 CA PRO A 34 -2.822 -9.602 3.717 1.00 0.49 C ATOM 507 C PRO A 34 -3.865 -8.756 4.442 1.00 0.64 C ATOM 508 O PRO A 34 -5.049 -9.081 4.408 1.00 0.86 O ATOM 509 CB PRO A 34 -1.981 -10.471 4.651 1.00 0.58 C ATOM 510 CG PRO A 34 -0.618 -9.782 4.724 1.00 0.53 C ATOM 511 CD PRO A 34 -0.532 -8.886 3.491 1.00 0.43 C ATOM 0 HA PRO A 34 -3.403 -10.242 3.053 1.00 0.49 H new ATOM 0 HB2 PRO A 34 -2.438 -10.544 5.638 1.00 0.58 H new ATOM 0 HB3 PRO A 34 -1.888 -11.487 4.266 1.00 0.58 H new ATOM 0 HG2 PRO A 34 -0.525 -9.197 5.639 1.00 0.53 H new ATOM 0 HG3 PRO A 34 0.189 -10.514 4.731 1.00 0.53 H new ATOM 0 HD2 PRO A 34 -0.123 -7.909 3.747 1.00 0.43 H new ATOM 0 HD3 PRO A 34 0.127 -9.320 2.739 1.00 0.43 H new ATOM 519 N CYS A 35 -3.459 -7.630 5.032 1.00 0.64 N ATOM 520 CA CYS A 35 -4.360 -6.706 5.710 1.00 0.81 C ATOM 521 C CYS A 35 -5.084 -5.775 4.717 1.00 0.83 C ATOM 522 O CYS A 35 -5.336 -4.613 5.031 1.00 1.21 O ATOM 523 CB CYS A 35 -3.513 -5.889 6.691 1.00 0.96 C ATOM 524 SG CYS A 35 -2.162 -5.048 5.816 1.00 2.09 S ATOM 0 H CYS A 35 -2.483 -7.334 5.051 1.00 0.64 H new ATOM 0 HA CYS A 35 -5.138 -7.264 6.230 1.00 0.81 H new ATOM 0 HB2 CYS A 35 -4.139 -5.154 7.197 1.00 0.96 H new ATOM 0 HB3 CYS A 35 -3.104 -6.544 7.461 1.00 0.96 H new ATOM 0 HG CYS A 35 -1.597 -4.190 6.612 1.00 2.09 H new ATOM 529 N MET A 36 -5.439 -6.280 3.531 1.00 0.76 N ATOM 530 CA MET A 36 -6.235 -5.635 2.493 1.00 0.94 C ATOM 531 C MET A 36 -5.880 -4.171 2.236 1.00 0.89 C ATOM 532 O MET A 36 -6.747 -3.348 1.954 1.00 1.18 O ATOM 533 CB MET A 36 -7.734 -5.863 2.736 1.00 1.29 C ATOM 534 CG MET A 36 -8.231 -5.290 4.065 1.00 2.22 C ATOM 535 SD MET A 36 -10.032 -5.365 4.243 1.00 3.01 S ATOM 536 CE MET A 36 -10.169 -4.953 6.000 1.00 4.37 C ATOM 0 H MET A 36 -5.154 -7.220 3.256 1.00 0.76 H new ATOM 0 HA MET A 36 -5.971 -6.125 1.556 1.00 0.94 H new ATOM 0 HB2 MET A 36 -8.299 -5.411 1.921 1.00 1.29 H new ATOM 0 HB3 MET A 36 -7.939 -6.933 2.711 1.00 1.29 H new ATOM 0 HG2 MET A 36 -7.768 -5.838 4.886 1.00 2.22 H new ATOM 0 HG3 MET A 36 -7.906 -4.253 4.151 1.00 2.22 H new ATOM 0 HE1 MET A 36 -11.219 -4.951 6.293 1.00 4.37 H new ATOM 0 HE2 MET A 36 -9.629 -5.693 6.590 1.00 4.37 H new ATOM 0 HE3 MET A 36 -9.742 -3.966 6.177 1.00 4.37 H new ATOM 546 N HIS A 37 -4.587 -3.855 2.235 1.00 0.78 N ATOM 547 CA HIS A 37 -4.131 -2.480 2.140 1.00 0.73 C ATOM 548 C HIS A 37 -3.413 -2.275 0.802 1.00 0.91 C ATOM 549 O HIS A 37 -2.190 -2.306 0.737 1.00 1.95 O ATOM 550 CB HIS A 37 -3.249 -2.176 3.362 1.00 0.70 C ATOM 551 CG HIS A 37 -3.971 -1.616 4.570 1.00 0.84 C ATOM 552 ND1 HIS A 37 -3.646 -1.862 5.910 1.00 0.98 N ATOM 553 CD2 HIS A 37 -4.975 -0.685 4.530 1.00 1.07 C ATOM 554 CE1 HIS A 37 -4.465 -1.092 6.638 1.00 1.24 C ATOM 555 NE2 HIS A 37 -5.280 -0.379 5.838 1.00 1.32 N ATOM 0 H HIS A 37 -3.836 -4.542 2.300 1.00 0.78 H new ATOM 0 HA HIS A 37 -4.963 -1.776 2.155 1.00 0.73 H new ATOM 0 HB2 HIS A 37 -2.742 -3.094 3.658 1.00 0.70 H new ATOM 0 HB3 HIS A 37 -2.477 -1.467 3.062 1.00 0.70 H new ATOM 0 HD1 HIS A 37 -2.930 -2.499 6.260 1.00 0.98 H new ATOM 0 HD2 HIS A 37 -5.437 -0.272 3.646 1.00 1.07 H new ATOM 0 HE1 HIS A 37 -4.471 -1.049 7.717 1.00 1.24 H new ATOM 563 N LEU A 38 -4.171 -2.120 -0.289 1.00 0.77 N ATOM 564 CA LEU A 38 -3.571 -2.049 -1.621 1.00 0.85 C ATOM 565 C LEU A 38 -2.786 -0.748 -1.812 1.00 0.68 C ATOM 566 O LEU A 38 -3.336 0.334 -1.639 1.00 0.77 O ATOM 567 CB LEU A 38 -4.612 -2.257 -2.736 1.00 1.37 C ATOM 568 CG LEU A 38 -5.703 -1.173 -2.882 1.00 1.07 C ATOM 569 CD1 LEU A 38 -5.792 -0.724 -4.342 1.00 1.47 C ATOM 570 CD2 LEU A 38 -7.069 -1.704 -2.443 1.00 2.79 C ATOM 0 H LEU A 38 -5.188 -2.042 -0.275 1.00 0.77 H new ATOM 0 HA LEU A 38 -2.861 -2.873 -1.697 1.00 0.85 H new ATOM 0 HB2 LEU A 38 -4.082 -2.335 -3.685 1.00 1.37 H new ATOM 0 HB3 LEU A 38 -5.105 -3.214 -2.566 1.00 1.37 H new ATOM 0 HG LEU A 38 -5.430 -0.332 -2.244 1.00 1.07 H new ATOM 0 HD11 LEU A 38 -6.563 0.041 -4.441 1.00 1.47 H new ATOM 0 HD12 LEU A 38 -4.832 -0.314 -4.656 1.00 1.47 H new ATOM 0 HD13 LEU A 38 -6.045 -1.578 -4.970 1.00 1.47 H new ATOM 0 HD21 LEU A 38 -7.818 -0.920 -2.556 1.00 2.79 H new ATOM 0 HD22 LEU A 38 -7.343 -2.559 -3.061 1.00 2.79 H new ATOM 0 HD23 LEU A 38 -7.021 -2.012 -1.398 1.00 2.79 H new ATOM 582 N PHE A 39 -1.508 -0.841 -2.185 1.00 0.60 N ATOM 583 CA PHE A 39 -0.592 0.295 -2.279 1.00 0.55 C ATOM 584 C PHE A 39 0.226 0.153 -3.571 1.00 0.59 C ATOM 585 O PHE A 39 0.290 -0.943 -4.118 1.00 0.83 O ATOM 586 CB PHE A 39 0.324 0.297 -1.040 1.00 0.62 C ATOM 587 CG PHE A 39 -0.319 0.507 0.330 1.00 0.79 C ATOM 588 CD1 PHE A 39 0.288 -0.047 1.474 1.00 1.65 C ATOM 589 CD2 PHE A 39 -1.510 1.237 0.489 1.00 2.45 C ATOM 590 CE1 PHE A 39 -0.295 0.108 2.743 1.00 1.63 C ATOM 591 CE2 PHE A 39 -2.118 1.367 1.747 1.00 2.73 C ATOM 592 CZ PHE A 39 -1.504 0.810 2.880 1.00 1.40 C ATOM 0 H PHE A 39 -1.072 -1.729 -2.435 1.00 0.60 H new ATOM 0 HA PHE A 39 -1.136 1.239 -2.308 1.00 0.55 H new ATOM 0 HB2 PHE A 39 0.855 -0.654 -1.017 1.00 0.62 H new ATOM 0 HB3 PHE A 39 1.073 1.077 -1.180 1.00 0.62 H new ATOM 0 HD1 PHE A 39 1.212 -0.597 1.375 1.00 1.65 H new ATOM 0 HD2 PHE A 39 -1.965 1.706 -0.371 1.00 2.45 H new ATOM 0 HE1 PHE A 39 0.187 -0.313 3.613 1.00 1.63 H new ATOM 0 HE2 PHE A 39 -3.056 1.894 1.843 1.00 2.73 H new ATOM 0 HZ PHE A 39 -1.959 0.921 3.853 1.00 1.40 H new ATOM 602 N HIS A 40 0.847 1.228 -4.080 1.00 0.56 N ATOM 603 CA HIS A 40 1.600 1.153 -5.343 1.00 0.58 C ATOM 604 C HIS A 40 2.710 0.115 -5.266 1.00 0.56 C ATOM 605 O HIS A 40 3.332 -0.012 -4.218 1.00 0.66 O ATOM 606 CB HIS A 40 2.311 2.466 -5.676 1.00 0.63 C ATOM 607 CG HIS A 40 1.445 3.572 -6.187 1.00 0.58 C ATOM 608 ND1 HIS A 40 1.275 4.796 -5.551 1.00 0.62 N ATOM 609 CD2 HIS A 40 0.899 3.617 -7.431 1.00 0.64 C ATOM 610 CE1 HIS A 40 0.614 5.569 -6.434 1.00 0.72 C ATOM 611 NE2 HIS A 40 0.373 4.878 -7.570 1.00 0.71 N ATOM 0 H HIS A 40 0.844 2.150 -3.643 1.00 0.56 H new ATOM 0 HA HIS A 40 0.854 0.905 -6.098 1.00 0.58 H new ATOM 0 HB2 HIS A 40 2.822 2.817 -4.779 1.00 0.63 H new ATOM 0 HB3 HIS A 40 3.080 2.260 -6.421 1.00 0.63 H new ATOM 0 HD2 HIS A 40 0.882 2.822 -8.162 1.00 0.64 H new ATOM 0 HE1 HIS A 40 0.319 6.593 -6.259 1.00 0.72 H new ATOM 0 HE2 HIS A 40 -0.117 5.233 -8.391 1.00 0.71 H new ATOM 619 N GLN A 41 3.083 -0.495 -6.392 1.00 0.57 N ATOM 620 CA GLN A 41 4.218 -1.414 -6.492 1.00 0.58 C ATOM 621 C GLN A 41 5.580 -0.696 -6.492 1.00 0.76 C ATOM 622 O GLN A 41 6.591 -1.298 -6.834 1.00 1.73 O ATOM 623 CB GLN A 41 4.056 -2.268 -7.761 1.00 0.74 C ATOM 624 CG GLN A 41 4.827 -3.596 -7.678 1.00 1.28 C ATOM 625 CD GLN A 41 4.185 -4.699 -8.515 1.00 1.37 C ATOM 626 OE1 GLN A 41 4.015 -5.828 -8.057 1.00 2.53 O ATOM 627 NE2 GLN A 41 3.821 -4.401 -9.756 1.00 1.62 N ATOM 0 H GLN A 41 2.595 -0.361 -7.278 1.00 0.57 H new ATOM 0 HA GLN A 41 4.213 -2.046 -5.604 1.00 0.58 H new ATOM 0 HB2 GLN A 41 2.998 -2.475 -7.923 1.00 0.74 H new ATOM 0 HB3 GLN A 41 4.406 -1.701 -8.624 1.00 0.74 H new ATOM 0 HG2 GLN A 41 5.852 -3.439 -8.015 1.00 1.28 H new ATOM 0 HG3 GLN A 41 4.879 -3.918 -6.638 1.00 1.28 H new ATOM 0 HE21 GLN A 41 3.970 -3.459 -10.119 1.00 1.62 H new ATOM 0 HE22 GLN A 41 3.393 -5.114 -10.347 1.00 1.62 H new ATOM 636 N VAL A 42 5.630 0.567 -6.065 1.00 0.52 N ATOM 637 CA VAL A 42 6.853 1.339 -5.877 1.00 0.47 C ATOM 638 C VAL A 42 6.895 1.789 -4.420 1.00 0.46 C ATOM 639 O VAL A 42 7.793 1.403 -3.676 1.00 0.44 O ATOM 640 CB VAL A 42 6.908 2.511 -6.874 1.00 0.51 C ATOM 641 CG1 VAL A 42 8.137 3.394 -6.630 1.00 0.76 C ATOM 642 CG2 VAL A 42 6.960 1.980 -8.310 1.00 0.66 C ATOM 0 H VAL A 42 4.789 1.096 -5.833 1.00 0.52 H new ATOM 0 HA VAL A 42 7.739 0.737 -6.081 1.00 0.47 H new ATOM 0 HB VAL A 42 6.009 3.109 -6.727 1.00 0.51 H new ATOM 0 HG11 VAL A 42 8.146 4.212 -7.350 1.00 0.76 H new ATOM 0 HG12 VAL A 42 8.098 3.801 -5.620 1.00 0.76 H new ATOM 0 HG13 VAL A 42 9.042 2.798 -6.746 1.00 0.76 H new ATOM 0 HG21 VAL A 42 6.999 2.818 -9.006 1.00 0.66 H new ATOM 0 HG22 VAL A 42 7.848 1.361 -8.437 1.00 0.66 H new ATOM 0 HG23 VAL A 42 6.070 1.383 -8.510 1.00 0.66 H new ATOM 652 N CYS A 43 5.885 2.546 -3.984 1.00 0.51 N ATOM 653 CA CYS A 43 5.756 2.967 -2.597 1.00 0.50 C ATOM 654 C CYS A 43 5.870 1.746 -1.679 1.00 0.48 C ATOM 655 O CYS A 43 6.619 1.744 -0.703 1.00 0.47 O ATOM 656 CB CYS A 43 4.373 3.601 -2.415 1.00 0.48 C ATOM 657 SG CYS A 43 4.093 4.941 -3.600 1.00 0.55 S ATOM 0 H CYS A 43 5.135 2.882 -4.588 1.00 0.51 H new ATOM 0 HA CYS A 43 6.541 3.681 -2.347 1.00 0.50 H new ATOM 0 HB2 CYS A 43 3.604 2.839 -2.538 1.00 0.48 H new ATOM 0 HB3 CYS A 43 4.280 3.987 -1.400 1.00 0.48 H new ATOM 662 N VAL A 44 5.093 0.703 -1.975 1.00 0.48 N ATOM 663 CA VAL A 44 5.025 -0.468 -1.124 1.00 0.47 C ATOM 664 C VAL A 44 6.209 -1.401 -1.317 1.00 0.38 C ATOM 665 O VAL A 44 6.463 -2.243 -0.464 1.00 0.37 O ATOM 666 CB VAL A 44 3.694 -1.189 -1.306 1.00 0.62 C ATOM 667 CG1 VAL A 44 3.723 -2.278 -2.371 1.00 0.60 C ATOM 668 CG2 VAL A 44 3.329 -1.844 0.020 1.00 0.85 C ATOM 0 H VAL A 44 4.502 0.653 -2.805 1.00 0.48 H new ATOM 0 HA VAL A 44 5.083 -0.123 -0.092 1.00 0.47 H new ATOM 0 HB VAL A 44 2.969 -0.442 -1.629 1.00 0.62 H new ATOM 0 HG11 VAL A 44 2.740 -2.744 -2.441 1.00 0.60 H new ATOM 0 HG12 VAL A 44 3.986 -1.839 -3.333 1.00 0.60 H new ATOM 0 HG13 VAL A 44 4.463 -3.031 -2.101 1.00 0.60 H new ATOM 0 HG21 VAL A 44 2.379 -2.368 -0.082 1.00 0.85 H new ATOM 0 HG22 VAL A 44 4.107 -2.554 0.301 1.00 0.85 H new ATOM 0 HG23 VAL A 44 3.240 -1.079 0.791 1.00 0.85 H new ATOM 678 N ASP A 45 6.931 -1.268 -2.425 1.00 0.40 N ATOM 679 CA ASP A 45 8.195 -1.967 -2.600 1.00 0.43 C ATOM 680 C ASP A 45 9.128 -1.508 -1.486 1.00 0.38 C ATOM 681 O ASP A 45 9.488 -2.287 -0.606 1.00 0.42 O ATOM 682 CB ASP A 45 8.785 -1.705 -3.990 1.00 0.51 C ATOM 683 CG ASP A 45 10.113 -2.437 -4.156 1.00 1.06 C ATOM 684 OD1 ASP A 45 11.125 -1.892 -3.666 1.00 2.22 O ATOM 685 OD2 ASP A 45 10.088 -3.531 -4.760 1.00 1.94 O ATOM 0 H ASP A 45 6.660 -0.682 -3.215 1.00 0.40 H new ATOM 0 HA ASP A 45 8.050 -3.045 -2.537 1.00 0.43 H new ATOM 0 HB2 ASP A 45 8.084 -2.034 -4.757 1.00 0.51 H new ATOM 0 HB3 ASP A 45 8.933 -0.635 -4.132 1.00 0.51 H new ATOM 690 N GLN A 46 9.443 -0.212 -1.460 1.00 0.36 N ATOM 691 CA GLN A 46 10.347 0.307 -0.446 1.00 0.40 C ATOM 692 C GLN A 46 9.769 0.165 0.957 1.00 0.39 C ATOM 693 O GLN A 46 10.524 0.009 1.916 1.00 0.46 O ATOM 694 CB GLN A 46 10.744 1.755 -0.748 1.00 0.49 C ATOM 695 CG GLN A 46 11.437 1.855 -2.113 1.00 0.57 C ATOM 696 CD GLN A 46 12.125 3.204 -2.302 1.00 1.63 C ATOM 697 OE1 GLN A 46 11.665 4.231 -1.819 1.00 2.90 O ATOM 698 NE2 GLN A 46 13.253 3.228 -3.001 1.00 2.09 N ATOM 0 H GLN A 46 9.090 0.482 -2.119 1.00 0.36 H new ATOM 0 HA GLN A 46 11.253 -0.298 -0.478 1.00 0.40 H new ATOM 0 HB2 GLN A 46 9.858 2.390 -0.737 1.00 0.49 H new ATOM 0 HB3 GLN A 46 11.410 2.125 0.031 1.00 0.49 H new ATOM 0 HG2 GLN A 46 12.172 1.056 -2.207 1.00 0.57 H new ATOM 0 HG3 GLN A 46 10.703 1.707 -2.905 1.00 0.57 H new ATOM 0 HE21 GLN A 46 13.625 2.365 -3.398 1.00 2.09 H new ATOM 0 HE22 GLN A 46 13.747 4.109 -3.141 1.00 2.09 H new ATOM 707 N ALA A 47 8.446 0.183 1.105 1.00 0.37 N ATOM 708 CA ALA A 47 7.839 -0.111 2.388 1.00 0.39 C ATOM 709 C ALA A 47 8.231 -1.511 2.858 1.00 0.34 C ATOM 710 O ALA A 47 8.832 -1.651 3.914 1.00 0.39 O ATOM 711 CB ALA A 47 6.327 0.025 2.279 1.00 0.44 C ATOM 0 H ALA A 47 7.785 0.396 0.358 1.00 0.37 H new ATOM 0 HA ALA A 47 8.202 0.601 3.129 1.00 0.39 H new ATOM 0 HB1 ALA A 47 5.871 -0.196 3.244 1.00 0.44 H new ATOM 0 HB2 ALA A 47 6.074 1.043 1.983 1.00 0.44 H new ATOM 0 HB3 ALA A 47 5.952 -0.674 1.532 1.00 0.44 H new ATOM 717 N LEU A 48 7.892 -2.544 2.086 1.00 0.33 N ATOM 718 CA LEU A 48 8.072 -3.942 2.447 1.00 0.39 C ATOM 719 C LEU A 48 9.542 -4.229 2.730 1.00 0.44 C ATOM 720 O LEU A 48 9.861 -4.797 3.774 1.00 0.50 O ATOM 721 CB LEU A 48 7.488 -4.823 1.331 1.00 0.49 C ATOM 722 CG LEU A 48 7.353 -6.308 1.713 1.00 0.70 C ATOM 723 CD1 LEU A 48 6.272 -6.957 0.842 1.00 1.01 C ATOM 724 CD2 LEU A 48 8.649 -7.094 1.510 1.00 0.87 C ATOM 0 H LEU A 48 7.472 -2.422 1.165 1.00 0.33 H new ATOM 0 HA LEU A 48 7.535 -4.174 3.366 1.00 0.39 H new ATOM 0 HB2 LEU A 48 6.506 -4.439 1.055 1.00 0.49 H new ATOM 0 HB3 LEU A 48 8.122 -4.742 0.448 1.00 0.49 H new ATOM 0 HG LEU A 48 7.097 -6.338 2.772 1.00 0.70 H new ATOM 0 HD11 LEU A 48 6.173 -8.009 1.109 1.00 1.01 H new ATOM 0 HD12 LEU A 48 5.321 -6.450 1.005 1.00 1.01 H new ATOM 0 HD13 LEU A 48 6.552 -6.874 -0.208 1.00 1.01 H new ATOM 0 HD21 LEU A 48 8.492 -8.134 1.796 1.00 0.87 H new ATOM 0 HD22 LEU A 48 8.943 -7.046 0.461 1.00 0.87 H new ATOM 0 HD23 LEU A 48 9.437 -6.663 2.128 1.00 0.87 H new ATOM 736 N ILE A 49 10.443 -3.839 1.822 1.00 0.49 N ATOM 737 CA ILE A 49 11.870 -4.072 2.016 1.00 0.61 C ATOM 738 C ILE A 49 12.370 -3.376 3.284 1.00 0.64 C ATOM 739 O ILE A 49 13.273 -3.890 3.939 1.00 0.76 O ATOM 740 CB ILE A 49 12.693 -3.687 0.771 1.00 0.69 C ATOM 741 CG1 ILE A 49 12.799 -2.172 0.562 1.00 0.65 C ATOM 742 CG2 ILE A 49 12.158 -4.391 -0.485 1.00 0.72 C ATOM 743 CD1 ILE A 49 14.117 -1.610 1.100 1.00 0.78 C ATOM 0 H ILE A 49 10.207 -3.363 0.951 1.00 0.49 H new ATOM 0 HA ILE A 49 12.016 -5.143 2.155 1.00 0.61 H new ATOM 0 HB ILE A 49 13.709 -4.037 0.954 1.00 0.69 H new ATOM 0 HG12 ILE A 49 12.716 -1.946 -0.501 1.00 0.65 H new ATOM 0 HG13 ILE A 49 11.964 -1.678 1.059 1.00 0.65 H new ATOM 0 HG21 ILE A 49 12.757 -4.101 -1.348 1.00 0.72 H new ATOM 0 HG22 ILE A 49 12.216 -5.471 -0.349 1.00 0.72 H new ATOM 0 HG23 ILE A 49 11.120 -4.101 -0.650 1.00 0.72 H new ATOM 0 HD11 ILE A 49 14.150 -0.534 0.931 1.00 0.78 H new ATOM 0 HD12 ILE A 49 14.189 -1.812 2.169 1.00 0.78 H new ATOM 0 HD13 ILE A 49 14.952 -2.084 0.584 1.00 0.78 H new ATOM 755 N THR A 50 11.810 -2.213 3.637 1.00 0.58 N ATOM 756 CA THR A 50 12.189 -1.535 4.866 1.00 0.65 C ATOM 757 C THR A 50 11.740 -2.379 6.061 1.00 0.66 C ATOM 758 O THR A 50 12.544 -2.751 6.914 1.00 0.88 O ATOM 759 CB THR A 50 11.602 -0.115 4.889 1.00 0.65 C ATOM 760 OG1 THR A 50 12.325 0.679 3.977 1.00 0.68 O ATOM 761 CG2 THR A 50 11.684 0.559 6.259 1.00 0.79 C ATOM 0 H THR A 50 11.098 -1.730 3.088 1.00 0.58 H new ATOM 0 HA THR A 50 13.272 -1.426 4.923 1.00 0.65 H new ATOM 0 HB THR A 50 10.547 -0.204 4.629 1.00 0.65 H new ATOM 0 HG1 THR A 50 11.907 0.624 3.092 1.00 0.68 H new ATOM 0 HG21 THR A 50 11.251 1.558 6.200 1.00 0.79 H new ATOM 0 HG22 THR A 50 11.132 -0.033 6.989 1.00 0.79 H new ATOM 0 HG23 THR A 50 12.727 0.633 6.566 1.00 0.79 H new ATOM 769 N ASN A 51 10.445 -2.684 6.132 1.00 0.53 N ATOM 770 CA ASN A 51 9.860 -3.554 7.130 1.00 0.56 C ATOM 771 C ASN A 51 8.651 -4.215 6.483 1.00 0.51 C ATOM 772 O ASN A 51 7.737 -3.529 6.035 1.00 0.56 O ATOM 773 CB ASN A 51 9.378 -2.751 8.350 1.00 0.66 C ATOM 774 CG ASN A 51 10.503 -2.201 9.217 1.00 1.65 C ATOM 775 OD1 ASN A 51 10.592 -1.000 9.438 1.00 3.09 O ATOM 776 ND2 ASN A 51 11.349 -3.060 9.769 1.00 2.26 N ATOM 0 H ASN A 51 9.759 -2.317 5.472 1.00 0.53 H new ATOM 0 HA ASN A 51 10.600 -4.279 7.468 1.00 0.56 H new ATOM 0 HB2 ASN A 51 8.761 -1.921 8.005 1.00 0.66 H new ATOM 0 HB3 ASN A 51 8.741 -3.389 8.962 1.00 0.66 H new ATOM 0 HD21 ASN A 51 12.087 -2.723 10.387 1.00 2.26 H new ATOM 0 HD22 ASN A 51 11.262 -4.058 9.575 1.00 2.26 H new ATOM 783 N LYS A 52 8.580 -5.544 6.507 1.00 0.51 N ATOM 784 CA LYS A 52 7.407 -6.276 6.041 1.00 0.51 C ATOM 785 C LYS A 52 6.282 -6.263 7.071 1.00 0.52 C ATOM 786 O LYS A 52 5.676 -7.298 7.325 1.00 1.30 O ATOM 787 CB LYS A 52 7.821 -7.708 5.696 1.00 0.63 C ATOM 788 CG LYS A 52 8.378 -8.476 6.911 1.00 1.73 C ATOM 789 CD LYS A 52 9.793 -8.967 6.615 1.00 1.56 C ATOM 790 CE LYS A 52 10.331 -9.809 7.770 1.00 2.81 C ATOM 791 NZ LYS A 52 11.643 -10.388 7.416 1.00 3.24 N ATOM 0 H LYS A 52 9.332 -6.142 6.849 1.00 0.51 H new ATOM 0 HA LYS A 52 7.017 -5.783 5.151 1.00 0.51 H new ATOM 0 HB2 LYS A 52 6.960 -8.244 5.296 1.00 0.63 H new ATOM 0 HB3 LYS A 52 8.575 -7.684 4.910 1.00 0.63 H new ATOM 0 HG2 LYS A 52 8.385 -7.829 7.788 1.00 1.73 H new ATOM 0 HG3 LYS A 52 7.732 -9.322 7.144 1.00 1.73 H new ATOM 0 HD2 LYS A 52 9.793 -9.557 5.699 1.00 1.56 H new ATOM 0 HD3 LYS A 52 10.450 -8.114 6.445 1.00 1.56 H new ATOM 0 HE2 LYS A 52 10.427 -9.193 8.664 1.00 2.81 H new ATOM 0 HE3 LYS A 52 9.626 -10.606 8.007 1.00 2.81 H new ATOM 0 HZ1 LYS A 52 11.997 -10.958 8.211 1.00 3.24 H new ATOM 0 HZ2 LYS A 52 11.541 -10.992 6.575 1.00 3.24 H new ATOM 0 HZ3 LYS A 52 12.317 -9.622 7.212 1.00 3.24 H new ATOM 805 N LYS A 53 5.954 -5.104 7.639 1.00 0.63 N ATOM 806 CA LYS A 53 4.816 -4.932 8.519 1.00 0.65 C ATOM 807 C LYS A 53 4.168 -3.624 8.116 1.00 0.81 C ATOM 808 O LYS A 53 4.862 -2.631 7.918 1.00 1.07 O ATOM 809 CB LYS A 53 5.253 -4.931 9.990 1.00 0.87 C ATOM 810 CG LYS A 53 5.145 -6.347 10.574 1.00 2.46 C ATOM 811 CD LYS A 53 6.123 -6.582 11.722 1.00 3.05 C ATOM 812 CE LYS A 53 5.775 -5.732 12.946 1.00 3.69 C ATOM 813 NZ LYS A 53 6.950 -5.577 13.830 1.00 3.97 N ATOM 0 H LYS A 53 6.486 -4.246 7.493 1.00 0.63 H new ATOM 0 HA LYS A 53 4.107 -5.755 8.425 1.00 0.65 H new ATOM 0 HB2 LYS A 53 6.279 -4.573 10.072 1.00 0.87 H new ATOM 0 HB3 LYS A 53 4.629 -4.245 10.562 1.00 0.87 H new ATOM 0 HG2 LYS A 53 4.128 -6.514 10.928 1.00 2.46 H new ATOM 0 HG3 LYS A 53 5.332 -7.077 9.786 1.00 2.46 H new ATOM 0 HD2 LYS A 53 6.114 -7.637 11.997 1.00 3.05 H new ATOM 0 HD3 LYS A 53 7.135 -6.347 11.392 1.00 3.05 H new ATOM 0 HE2 LYS A 53 5.424 -4.751 12.625 1.00 3.69 H new ATOM 0 HE3 LYS A 53 4.958 -6.198 13.498 1.00 3.69 H new ATOM 0 HZ1 LYS A 53 6.691 -4.997 14.653 1.00 3.97 H new ATOM 0 HZ2 LYS A 53 7.268 -6.513 14.152 1.00 3.97 H new ATOM 0 HZ3 LYS A 53 7.719 -5.111 13.307 1.00 3.97 H new ATOM 827 N CYS A 54 2.848 -3.647 7.968 1.00 0.74 N ATOM 828 CA CYS A 54 2.078 -2.472 7.593 1.00 0.89 C ATOM 829 C CYS A 54 2.260 -1.391 8.675 1.00 0.96 C ATOM 830 O CYS A 54 2.530 -1.740 9.826 1.00 1.05 O ATOM 831 CB CYS A 54 0.599 -2.868 7.598 1.00 0.95 C ATOM 832 SG CYS A 54 -0.232 -2.616 6.013 1.00 1.15 S ATOM 0 H CYS A 54 2.282 -4.485 8.106 1.00 0.74 H new ATOM 0 HA CYS A 54 2.400 -2.103 6.619 1.00 0.89 H new ATOM 0 HB2 CYS A 54 0.515 -3.918 7.878 1.00 0.95 H new ATOM 0 HB3 CYS A 54 0.081 -2.291 8.364 1.00 0.95 H new ATOM 0 HG CYS A 54 -0.591 -3.766 5.523 1.00 1.15 H new ATOM 837 N PRO A 55 1.992 -0.113 8.355 1.00 1.17 N ATOM 838 CA PRO A 55 1.969 0.968 9.328 1.00 1.43 C ATOM 839 C PRO A 55 0.746 0.825 10.245 1.00 1.59 C ATOM 840 O PRO A 55 0.801 0.102 11.239 1.00 2.64 O ATOM 841 CB PRO A 55 1.990 2.254 8.490 1.00 1.89 C ATOM 842 CG PRO A 55 1.303 1.852 7.183 1.00 1.90 C ATOM 843 CD PRO A 55 1.675 0.378 7.023 1.00 1.46 C ATOM 0 HA PRO A 55 2.818 0.966 10.012 1.00 1.43 H new ATOM 0 HB2 PRO A 55 1.458 3.064 8.988 1.00 1.89 H new ATOM 0 HB3 PRO A 55 3.009 2.601 8.316 1.00 1.89 H new ATOM 0 HG2 PRO A 55 0.223 1.990 7.238 1.00 1.90 H new ATOM 0 HG3 PRO A 55 1.658 2.449 6.343 1.00 1.90 H new ATOM 0 HD2 PRO A 55 0.850 -0.186 6.588 1.00 1.46 H new ATOM 0 HD3 PRO A 55 2.528 0.263 6.354 1.00 1.46 H new ATOM 851 N ILE A 56 -0.380 1.482 9.941 1.00 1.54 N ATOM 852 CA ILE A 56 -1.599 1.330 10.726 1.00 1.57 C ATOM 853 C ILE A 56 -2.289 0.021 10.312 1.00 1.53 C ATOM 854 O ILE A 56 -3.256 0.018 9.553 1.00 2.68 O ATOM 855 CB ILE A 56 -2.513 2.564 10.581 1.00 2.08 C ATOM 856 CG1 ILE A 56 -1.775 3.888 10.868 1.00 2.69 C ATOM 857 CG2 ILE A 56 -3.738 2.473 11.509 1.00 3.18 C ATOM 858 CD1 ILE A 56 -0.966 3.911 12.173 1.00 4.13 C ATOM 0 H ILE A 56 -0.466 2.125 9.154 1.00 1.54 H new ATOM 0 HA ILE A 56 -1.357 1.268 11.787 1.00 1.57 H new ATOM 0 HB ILE A 56 -2.837 2.565 9.540 1.00 2.08 H new ATOM 0 HG12 ILE A 56 -1.102 4.099 10.037 1.00 2.69 H new ATOM 0 HG13 ILE A 56 -2.507 4.695 10.898 1.00 2.69 H new ATOM 0 HG21 ILE A 56 -4.359 3.359 11.380 1.00 3.18 H new ATOM 0 HG22 ILE A 56 -4.318 1.584 11.260 1.00 3.18 H new ATOM 0 HG23 ILE A 56 -3.406 2.411 12.545 1.00 3.18 H new ATOM 0 HD11 ILE A 56 -0.485 4.882 12.286 1.00 4.13 H new ATOM 0 HD12 ILE A 56 -1.633 3.736 13.017 1.00 4.13 H new ATOM 0 HD13 ILE A 56 -0.206 3.130 12.144 1.00 4.13 H new ATOM 870 N CYS A 57 -1.755 -1.085 10.830 1.00 1.10 N ATOM 871 CA CYS A 57 -2.442 -2.320 11.203 1.00 1.15 C ATOM 872 C CYS A 57 -1.407 -3.241 11.875 1.00 1.27 C ATOM 873 O CYS A 57 -1.766 -4.056 12.719 1.00 2.28 O ATOM 874 CB CYS A 57 -3.180 -3.007 10.032 1.00 1.26 C ATOM 875 SG CYS A 57 -2.088 -3.685 8.754 1.00 1.76 S ATOM 0 H CYS A 57 -0.753 -1.145 11.014 1.00 1.10 H new ATOM 0 HA CYS A 57 -3.245 -2.081 11.900 1.00 1.15 H new ATOM 0 HB2 CYS A 57 -3.797 -3.812 10.430 1.00 1.26 H new ATOM 0 HB3 CYS A 57 -3.855 -2.286 9.571 1.00 1.26 H new ATOM 0 HG CYS A 57 -2.780 -3.944 7.684 1.00 1.76 H new ATOM 880 N ARG A 58 -0.113 -3.065 11.561 1.00 0.96 N ATOM 881 CA ARG A 58 1.009 -3.665 12.281 1.00 0.95 C ATOM 882 C ARG A 58 1.078 -5.183 12.086 1.00 0.91 C ATOM 883 O ARG A 58 1.630 -5.885 12.930 1.00 1.35 O ATOM 884 CB ARG A 58 0.945 -3.249 13.766 1.00 1.21 C ATOM 885 CG ARG A 58 2.335 -2.999 14.360 1.00 1.31 C ATOM 886 CD ARG A 58 2.204 -2.542 15.818 1.00 1.81 C ATOM 887 NE ARG A 58 3.433 -1.890 16.300 1.00 2.30 N ATOM 888 CZ ARG A 58 3.553 -1.243 17.467 1.00 3.15 C ATOM 889 NH1 ARG A 58 4.686 -0.604 17.767 1.00 3.95 N ATOM 890 NH2 ARG A 58 2.539 -1.231 18.334 1.00 3.67 N ATOM 0 H ARG A 58 0.184 -2.484 10.777 1.00 0.96 H new ATOM 0 HA ARG A 58 1.941 -3.285 11.863 1.00 0.95 H new ATOM 0 HB2 ARG A 58 0.343 -2.345 13.862 1.00 1.21 H new ATOM 0 HB3 ARG A 58 0.443 -4.029 14.338 1.00 1.21 H new ATOM 0 HG2 ARG A 58 2.932 -3.910 14.307 1.00 1.31 H new ATOM 0 HG3 ARG A 58 2.858 -2.241 13.777 1.00 1.31 H new ATOM 0 HD2 ARG A 58 1.366 -1.850 15.908 1.00 1.81 H new ATOM 0 HD3 ARG A 58 1.977 -3.401 16.449 1.00 1.81 H new ATOM 0 HE ARG A 58 4.256 -1.934 15.699 1.00 2.30 H new ATOM 0 HH11 ARG A 58 5.464 -0.607 17.107 1.00 3.95 H new ATOM 0 HH12 ARG A 58 4.774 -0.112 18.656 1.00 3.95 H new ATOM 0 HH21 ARG A 58 1.670 -1.715 18.109 1.00 3.67 H new ATOM 0 HH22 ARG A 58 2.633 -0.738 19.222 1.00 3.67 H new ATOM 904 N VAL A 59 0.575 -5.681 10.954 1.00 0.72 N ATOM 905 CA VAL A 59 0.562 -7.100 10.620 1.00 0.65 C ATOM 906 C VAL A 59 1.652 -7.364 9.589 1.00 0.57 C ATOM 907 O VAL A 59 1.977 -6.480 8.795 1.00 0.54 O ATOM 908 CB VAL A 59 -0.829 -7.496 10.091 1.00 0.63 C ATOM 909 CG1 VAL A 59 -0.928 -9.009 9.859 1.00 1.30 C ATOM 910 CG2 VAL A 59 -1.921 -7.082 11.084 1.00 1.29 C ATOM 0 H VAL A 59 0.158 -5.094 10.232 1.00 0.72 H new ATOM 0 HA VAL A 59 0.762 -7.706 11.504 1.00 0.65 H new ATOM 0 HB VAL A 59 -0.972 -6.978 9.143 1.00 0.63 H new ATOM 0 HG11 VAL A 59 -1.922 -9.256 9.486 1.00 1.30 H new ATOM 0 HG12 VAL A 59 -0.180 -9.315 9.128 1.00 1.30 H new ATOM 0 HG13 VAL A 59 -0.753 -9.533 10.798 1.00 1.30 H new ATOM 0 HG21 VAL A 59 -2.897 -7.370 10.693 1.00 1.29 H new ATOM 0 HG22 VAL A 59 -1.752 -7.579 12.039 1.00 1.29 H new ATOM 0 HG23 VAL A 59 -1.892 -6.002 11.227 1.00 1.29 H new ATOM 920 N ASP A 60 2.232 -8.567 9.629 1.00 0.58 N ATOM 921 CA ASP A 60 3.238 -8.999 8.671 1.00 0.54 C ATOM 922 C ASP A 60 2.599 -9.160 7.297 1.00 0.54 C ATOM 923 O ASP A 60 1.454 -9.601 7.196 1.00 0.59 O ATOM 924 CB ASP A 60 3.865 -10.319 9.124 1.00 0.66 C ATOM 925 CG ASP A 60 5.088 -10.678 8.275 1.00 0.82 C ATOM 926 OD1 ASP A 60 6.212 -10.526 8.804 1.00 1.52 O ATOM 927 OD2 ASP A 60 4.887 -11.086 7.108 1.00 2.17 O ATOM 0 H ASP A 60 2.011 -9.269 10.335 1.00 0.58 H new ATOM 0 HA ASP A 60 4.024 -8.246 8.612 1.00 0.54 H new ATOM 0 HB2 ASP A 60 4.157 -10.244 10.172 1.00 0.66 H new ATOM 0 HB3 ASP A 60 3.126 -11.117 9.055 1.00 0.66 H new ATOM 932 N ILE A 61 3.331 -8.801 6.245 1.00 0.51 N ATOM 933 CA ILE A 61 2.854 -8.895 4.879 1.00 0.54 C ATOM 934 C ILE A 61 3.718 -9.785 3.991 1.00 0.64 C ATOM 935 O ILE A 61 3.288 -10.138 2.896 1.00 0.68 O ATOM 936 CB ILE A 61 2.734 -7.499 4.285 1.00 0.53 C ATOM 937 CG1 ILE A 61 4.123 -6.876 4.113 1.00 0.59 C ATOM 938 CG2 ILE A 61 1.843 -6.598 5.151 1.00 0.47 C ATOM 939 CD1 ILE A 61 3.969 -5.550 3.407 1.00 0.62 C ATOM 0 H ILE A 61 4.279 -8.434 6.324 1.00 0.51 H new ATOM 0 HA ILE A 61 1.875 -9.373 4.915 1.00 0.54 H new ATOM 0 HB ILE A 61 2.263 -7.588 3.306 1.00 0.53 H new ATOM 0 HG12 ILE A 61 4.598 -6.735 5.084 1.00 0.59 H new ATOM 0 HG13 ILE A 61 4.767 -7.540 3.536 1.00 0.59 H new ATOM 0 HG21 ILE A 61 1.778 -5.608 4.699 1.00 0.47 H new ATOM 0 HG22 ILE A 61 0.845 -7.032 5.220 1.00 0.47 H new ATOM 0 HG23 ILE A 61 2.272 -6.514 6.149 1.00 0.47 H new ATOM 0 HD11 ILE A 61 4.949 -5.092 3.276 1.00 0.62 H new ATOM 0 HD12 ILE A 61 3.509 -5.708 2.432 1.00 0.62 H new ATOM 0 HD13 ILE A 61 3.337 -4.892 4.003 1.00 0.62 H new ATOM 951 N GLU A 62 4.927 -10.119 4.443 1.00 0.68 N ATOM 952 CA GLU A 62 5.818 -11.056 3.766 1.00 0.77 C ATOM 953 C GLU A 62 5.079 -12.374 3.530 1.00 0.79 C ATOM 954 O GLU A 62 5.061 -12.905 2.419 1.00 2.26 O ATOM 955 CB GLU A 62 7.061 -11.311 4.638 1.00 0.81 C ATOM 956 CG GLU A 62 8.208 -11.981 3.878 1.00 1.00 C ATOM 957 CD GLU A 62 8.964 -10.952 3.041 1.00 2.90 C ATOM 958 OE1 GLU A 62 8.448 -10.608 1.957 1.00 4.56 O ATOM 959 OE2 GLU A 62 10.021 -10.491 3.531 1.00 3.51 O ATOM 0 H GLU A 62 5.319 -9.739 5.304 1.00 0.68 H new ATOM 0 HA GLU A 62 6.130 -10.635 2.810 1.00 0.77 H new ATOM 0 HB2 GLU A 62 7.410 -10.363 5.046 1.00 0.81 H new ATOM 0 HB3 GLU A 62 6.780 -11.938 5.484 1.00 0.81 H new ATOM 0 HG2 GLU A 62 8.890 -12.458 4.582 1.00 1.00 H new ATOM 0 HG3 GLU A 62 7.815 -12.767 3.233 1.00 1.00 H new