USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=15 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 -152:sc= -0.442! USER MOD Set 1.2: A 37 HIS : no HE2:sc= -0.198 K(o=-2.9,f=-6.3) USER MOD Set 1.3: A 54 CYS SG : rot -134:sc= -0.671! USER MOD Set 1.4: A 57 CYS SG : rot -149:sc= -1.62! USER MOD Set 2.1: A 17 CYS SG : rot 40:sc= 0.488 USER MOD Set 2.2: A 20 CYS SG : rot 66:sc= -11.4! USER MOD Set 2.3: A 40 HIS : no HE2:sc= -0.31 K(o=-23,f=-30!) USER MOD Set 2.4: A 43 CYS SG : rot -111:sc= -11.5! USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= 0.741 (180deg=0.593) USER MOD Single : A 18 THR OG1 : rot 140:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -136:sc= 0 (180deg=-0.0436) USER MOD Single : A 41 GLN : amide:sc= -0.496 K(o=-0.5,f=-3.2) USER MOD Single : A 46 GLN : amide:sc= 0.479 K(o=0.48,f=-0.2) USER MOD Single : A 50 THR OG1 : rot 92:sc= 0.797 USER MOD Single : A 51 ASN : amide:sc= 0.461 X(o=0.46,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -104:sc= 0.158 (180deg=-1.16) USER MOD Single : A 53 LYS NZ :NH3+ -104:sc= 1.21 (180deg=-0.365) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.686 5.681 -2.738 1.00 1.25 N ATOM 201 CA GLU A 15 -8.557 4.792 -2.954 1.00 1.09 C ATOM 202 C GLU A 15 -7.244 5.565 -2.793 1.00 0.94 C ATOM 203 O GLU A 15 -6.674 6.085 -3.751 1.00 0.90 O ATOM 204 CB GLU A 15 -8.700 4.079 -4.306 1.00 1.15 C ATOM 205 CG GLU A 15 -9.998 3.257 -4.313 1.00 1.87 C ATOM 206 CD GLU A 15 -9.934 2.083 -5.291 1.00 2.35 C ATOM 207 OE1 GLU A 15 -9.399 1.031 -4.873 1.00 3.05 O ATOM 208 OE2 GLU A 15 -10.442 2.237 -6.421 1.00 2.77 O ATOM 0 HA GLU A 15 -8.541 4.006 -2.198 1.00 1.09 H new ATOM 0 HB2 GLU A 15 -8.714 4.809 -5.115 1.00 1.15 H new ATOM 0 HB3 GLU A 15 -7.843 3.428 -4.479 1.00 1.15 H new ATOM 0 HG2 GLU A 15 -10.193 2.881 -3.309 1.00 1.87 H new ATOM 0 HG3 GLU A 15 -10.834 3.904 -4.579 1.00 1.87 H new ATOM 215 N LYS A 16 -6.744 5.637 -1.553 1.00 0.99 N ATOM 216 CA LYS A 16 -5.533 6.358 -1.206 1.00 0.99 C ATOM 217 C LYS A 16 -4.490 5.380 -0.681 1.00 0.90 C ATOM 218 O LYS A 16 -4.742 4.622 0.254 1.00 1.00 O ATOM 219 CB LYS A 16 -5.864 7.446 -0.175 1.00 1.17 C ATOM 220 CG LYS A 16 -4.602 8.186 0.264 1.00 2.03 C ATOM 221 CD LYS A 16 -4.886 9.480 1.034 1.00 1.88 C ATOM 222 CE LYS A 16 -5.079 10.650 0.060 1.00 1.92 C ATOM 223 NZ LYS A 16 -4.782 11.951 0.700 1.00 2.87 N ATOM 0 H LYS A 16 -7.186 5.183 -0.753 1.00 0.99 H new ATOM 0 HA LYS A 16 -5.119 6.846 -2.088 1.00 0.99 H new ATOM 0 HB2 LYS A 16 -6.574 8.153 -0.603 1.00 1.17 H new ATOM 0 HB3 LYS A 16 -6.346 6.995 0.693 1.00 1.17 H new ATOM 0 HG2 LYS A 16 -4.002 7.525 0.890 1.00 2.03 H new ATOM 0 HG3 LYS A 16 -4.004 8.421 -0.616 1.00 2.03 H new ATOM 0 HD2 LYS A 16 -5.779 9.358 1.647 1.00 1.88 H new ATOM 0 HD3 LYS A 16 -4.061 9.696 1.713 1.00 1.88 H new ATOM 0 HE2 LYS A 16 -4.430 10.514 -0.805 1.00 1.92 H new ATOM 0 HE3 LYS A 16 -6.105 10.651 -0.308 1.00 1.92 H new ATOM 0 HZ1 LYS A 16 -5.159 12.721 0.112 1.00 2.87 H new ATOM 0 HZ2 LYS A 16 -5.225 11.985 1.640 1.00 2.87 H new ATOM 0 HZ3 LYS A 16 -3.753 12.063 0.798 1.00 2.87 H new ATOM 237 N CYS A 17 -3.296 5.445 -1.266 1.00 0.77 N ATOM 238 CA CYS A 17 -2.118 4.712 -0.837 1.00 0.76 C ATOM 239 C CYS A 17 -1.777 5.178 0.576 1.00 0.81 C ATOM 240 O CYS A 17 -1.490 6.358 0.766 1.00 0.93 O ATOM 241 CB CYS A 17 -0.988 5.119 -1.791 1.00 0.74 C ATOM 242 SG CYS A 17 0.565 4.245 -1.457 1.00 0.90 S ATOM 0 H CYS A 17 -3.121 6.033 -2.081 1.00 0.77 H new ATOM 0 HA CYS A 17 -2.268 3.632 -0.845 1.00 0.76 H new ATOM 0 HB2 CYS A 17 -1.297 4.921 -2.817 1.00 0.74 H new ATOM 0 HB3 CYS A 17 -0.820 6.193 -1.710 1.00 0.74 H new ATOM 0 HG CYS A 17 0.311 3.004 -1.167 1.00 0.90 H new ATOM 247 N THR A 18 -1.765 4.284 1.567 1.00 0.80 N ATOM 248 CA THR A 18 -1.470 4.695 2.936 1.00 0.93 C ATOM 249 C THR A 18 -0.031 5.209 3.074 1.00 0.86 C ATOM 250 O THR A 18 0.250 6.011 3.954 1.00 0.87 O ATOM 251 CB THR A 18 -1.814 3.566 3.923 1.00 1.02 C ATOM 252 OG1 THR A 18 -2.292 4.078 5.148 1.00 1.26 O ATOM 253 CG2 THR A 18 -0.617 2.676 4.235 1.00 0.91 C ATOM 0 H THR A 18 -1.953 3.288 1.449 1.00 0.80 H new ATOM 0 HA THR A 18 -2.107 5.541 3.193 1.00 0.93 H new ATOM 0 HB THR A 18 -2.585 2.976 3.427 1.00 1.02 H new ATOM 0 HG1 THR A 18 -3.035 3.524 5.467 1.00 1.26 H new ATOM 0 HG21 THR A 18 -0.916 1.897 4.936 1.00 0.91 H new ATOM 0 HG22 THR A 18 -0.255 2.217 3.315 1.00 0.91 H new ATOM 0 HG23 THR A 18 0.177 3.277 4.678 1.00 0.91 H new ATOM 261 N ILE A 19 0.895 4.749 2.227 1.00 0.79 N ATOM 262 CA ILE A 19 2.294 5.122 2.317 1.00 0.73 C ATOM 263 C ILE A 19 2.490 6.532 1.757 1.00 0.78 C ATOM 264 O ILE A 19 3.027 7.395 2.443 1.00 0.85 O ATOM 265 CB ILE A 19 3.120 4.066 1.578 1.00 0.62 C ATOM 266 CG1 ILE A 19 3.142 2.768 2.398 1.00 0.61 C ATOM 267 CG2 ILE A 19 4.552 4.550 1.352 1.00 0.58 C ATOM 268 CD1 ILE A 19 3.396 1.571 1.489 1.00 0.57 C ATOM 0 H ILE A 19 0.687 4.107 1.462 1.00 0.79 H new ATOM 0 HA ILE A 19 2.631 5.151 3.353 1.00 0.73 H new ATOM 0 HB ILE A 19 2.660 3.886 0.607 1.00 0.62 H new ATOM 0 HG12 ILE A 19 3.919 2.825 3.161 1.00 0.61 H new ATOM 0 HG13 ILE A 19 2.193 2.643 2.919 1.00 0.61 H new ATOM 0 HG21 ILE A 19 5.117 3.781 0.825 1.00 0.58 H new ATOM 0 HG22 ILE A 19 4.538 5.462 0.756 1.00 0.58 H new ATOM 0 HG23 ILE A 19 5.024 4.752 2.314 1.00 0.58 H new ATOM 0 HD11 ILE A 19 3.409 0.658 2.085 1.00 0.57 H new ATOM 0 HD12 ILE A 19 2.604 1.506 0.743 1.00 0.57 H new ATOM 0 HD13 ILE A 19 4.357 1.691 0.989 1.00 0.57 H new ATOM 280 N CYS A 20 2.071 6.772 0.508 1.00 0.77 N ATOM 281 CA CYS A 20 2.247 8.084 -0.111 1.00 0.80 C ATOM 282 C CYS A 20 1.224 9.077 0.450 1.00 0.87 C ATOM 283 O CYS A 20 1.327 10.272 0.188 1.00 0.99 O ATOM 284 CB CYS A 20 2.014 8.016 -1.629 1.00 1.00 C ATOM 285 SG CYS A 20 3.051 6.779 -2.452 1.00 1.20 S ATOM 0 H CYS A 20 1.613 6.080 -0.085 1.00 0.77 H new ATOM 0 HA CYS A 20 3.267 8.403 0.104 1.00 0.80 H new ATOM 0 HB2 CYS A 20 0.965 7.787 -1.820 1.00 1.00 H new ATOM 0 HB3 CYS A 20 2.211 8.995 -2.065 1.00 1.00 H new ATOM 0 HG CYS A 20 2.702 5.590 -2.060 1.00 1.20 H new ATOM 290 N LEU A 21 0.177 8.577 1.117 1.00 0.85 N ATOM 291 CA LEU A 21 -1.036 9.304 1.470 1.00 0.88 C ATOM 292 C LEU A 21 -1.539 10.122 0.283 1.00 0.86 C ATOM 293 O LEU A 21 -2.051 11.231 0.441 1.00 1.02 O ATOM 294 CB LEU A 21 -0.797 10.122 2.744 1.00 1.03 C ATOM 295 CG LEU A 21 -0.458 9.200 3.926 1.00 1.08 C ATOM 296 CD1 LEU A 21 0.104 10.004 5.096 1.00 1.29 C ATOM 297 CD2 LEU A 21 -1.688 8.414 4.399 1.00 1.08 C ATOM 0 H LEU A 21 0.157 7.609 1.438 1.00 0.85 H new ATOM 0 HA LEU A 21 -1.841 8.606 1.700 1.00 0.88 H new ATOM 0 HB2 LEU A 21 0.018 10.828 2.582 1.00 1.03 H new ATOM 0 HB3 LEU A 21 -1.685 10.709 2.977 1.00 1.03 H new ATOM 0 HG LEU A 21 0.294 8.494 3.575 1.00 1.08 H new ATOM 0 HD11 LEU A 21 0.337 9.331 5.921 1.00 1.29 H new ATOM 0 HD12 LEU A 21 1.011 10.519 4.781 1.00 1.29 H new ATOM 0 HD13 LEU A 21 -0.634 10.736 5.422 1.00 1.29 H new ATOM 0 HD21 LEU A 21 -1.410 7.773 5.236 1.00 1.08 H new ATOM 0 HD22 LEU A 21 -2.464 9.110 4.717 1.00 1.08 H new ATOM 0 HD23 LEU A 21 -2.064 7.800 3.581 1.00 1.08 H new ATOM 309 N SER A 22 -1.472 9.521 -0.905 1.00 0.78 N ATOM 310 CA SER A 22 -1.836 10.139 -2.163 1.00 0.82 C ATOM 311 C SER A 22 -2.800 9.204 -2.877 1.00 0.72 C ATOM 312 O SER A 22 -2.726 7.986 -2.700 1.00 0.67 O ATOM 313 CB SER A 22 -0.585 10.401 -3.001 1.00 0.94 C ATOM 314 OG SER A 22 -0.902 11.333 -4.013 1.00 1.40 O ATOM 0 H SER A 22 -1.151 8.559 -1.013 1.00 0.78 H new ATOM 0 HA SER A 22 -2.319 11.102 -1.998 1.00 0.82 H new ATOM 0 HB2 SER A 22 0.217 10.786 -2.371 1.00 0.94 H new ATOM 0 HB3 SER A 22 -0.225 9.472 -3.443 1.00 0.94 H new ATOM 0 HG SER A 22 -0.106 11.510 -4.556 1.00 1.40 H new ATOM 320 N ILE A 23 -3.746 9.781 -3.612 1.00 0.76 N ATOM 321 CA ILE A 23 -4.771 9.043 -4.316 1.00 0.78 C ATOM 322 C ILE A 23 -4.114 8.233 -5.433 1.00 0.72 C ATOM 323 O ILE A 23 -3.023 8.566 -5.899 1.00 0.72 O ATOM 324 CB ILE A 23 -5.807 10.059 -4.827 1.00 0.90 C ATOM 325 CG1 ILE A 23 -6.618 10.669 -3.666 1.00 1.02 C ATOM 326 CG2 ILE A 23 -6.751 9.473 -5.865 1.00 0.96 C ATOM 327 CD1 ILE A 23 -7.644 9.708 -3.052 1.00 1.57 C ATOM 0 H ILE A 23 -3.817 10.791 -3.732 1.00 0.76 H new ATOM 0 HA ILE A 23 -5.289 8.330 -3.675 1.00 0.78 H new ATOM 0 HB ILE A 23 -5.233 10.847 -5.315 1.00 0.90 H new ATOM 0 HG12 ILE A 23 -5.929 10.996 -2.887 1.00 1.02 H new ATOM 0 HG13 ILE A 23 -7.137 11.557 -4.026 1.00 1.02 H new ATOM 0 HG21 ILE A 23 -7.458 10.238 -6.187 1.00 0.96 H new ATOM 0 HG22 ILE A 23 -6.177 9.125 -6.724 1.00 0.96 H new ATOM 0 HG23 ILE A 23 -7.296 8.635 -5.430 1.00 0.96 H new ATOM 0 HD11 ILE A 23 -8.174 10.210 -2.242 1.00 1.57 H new ATOM 0 HD12 ILE A 23 -8.357 9.400 -3.817 1.00 1.57 H new ATOM 0 HD13 ILE A 23 -7.131 8.830 -2.660 1.00 1.57 H new ATOM 339 N LEU A 24 -4.780 7.146 -5.806 1.00 0.73 N ATOM 340 CA LEU A 24 -4.383 6.221 -6.848 1.00 0.71 C ATOM 341 C LEU A 24 -5.091 6.619 -8.150 1.00 0.81 C ATOM 342 O LEU A 24 -5.345 7.797 -8.381 1.00 0.96 O ATOM 343 CB LEU A 24 -4.770 4.816 -6.349 1.00 0.71 C ATOM 344 CG LEU A 24 -4.075 4.479 -5.021 1.00 0.69 C ATOM 345 CD1 LEU A 24 -4.617 3.179 -4.449 1.00 0.73 C ATOM 346 CD2 LEU A 24 -2.576 4.364 -5.255 1.00 0.66 C ATOM 0 H LEU A 24 -5.658 6.877 -5.362 1.00 0.73 H new ATOM 0 HA LEU A 24 -3.314 6.236 -7.059 1.00 0.71 H new ATOM 0 HB2 LEU A 24 -5.851 4.760 -6.220 1.00 0.71 H new ATOM 0 HB3 LEU A 24 -4.500 4.074 -7.101 1.00 0.71 H new ATOM 0 HG LEU A 24 -4.272 5.275 -4.303 1.00 0.69 H new ATOM 0 HD11 LEU A 24 -4.113 2.957 -3.509 1.00 0.73 H new ATOM 0 HD12 LEU A 24 -5.688 3.278 -4.272 1.00 0.73 H new ATOM 0 HD13 LEU A 24 -4.440 2.369 -5.156 1.00 0.73 H new ATOM 0 HD21 LEU A 24 -2.078 4.125 -4.315 1.00 0.66 H new ATOM 0 HD22 LEU A 24 -2.381 3.574 -5.980 1.00 0.66 H new ATOM 0 HD23 LEU A 24 -2.194 5.310 -5.637 1.00 0.66 H new ATOM 358 N GLU A 25 -5.423 5.650 -9.000 1.00 0.84 N ATOM 359 CA GLU A 25 -6.481 5.733 -9.992 1.00 0.94 C ATOM 360 C GLU A 25 -6.912 4.308 -10.365 1.00 0.99 C ATOM 361 O GLU A 25 -6.317 3.333 -9.899 1.00 1.04 O ATOM 362 CB GLU A 25 -6.019 6.514 -11.230 1.00 0.93 C ATOM 363 CG GLU A 25 -4.889 5.838 -12.019 1.00 0.94 C ATOM 364 CD GLU A 25 -4.558 6.578 -13.321 1.00 1.05 C ATOM 365 OE1 GLU A 25 -5.506 7.057 -13.983 1.00 2.47 O ATOM 366 OE2 GLU A 25 -3.353 6.652 -13.654 1.00 1.46 O ATOM 0 H GLU A 25 -4.940 4.752 -9.013 1.00 0.84 H new ATOM 0 HA GLU A 25 -7.331 6.274 -9.576 1.00 0.94 H new ATOM 0 HB2 GLU A 25 -6.872 6.659 -11.893 1.00 0.93 H new ATOM 0 HB3 GLU A 25 -5.686 7.504 -10.917 1.00 0.93 H new ATOM 0 HG2 GLU A 25 -3.996 5.787 -11.397 1.00 0.94 H new ATOM 0 HG3 GLU A 25 -5.175 4.812 -12.251 1.00 0.94 H new ATOM 373 N GLU A 26 -7.923 4.174 -11.226 1.00 1.03 N ATOM 374 CA GLU A 26 -8.336 2.875 -11.741 1.00 1.03 C ATOM 375 C GLU A 26 -7.199 2.282 -12.577 1.00 1.04 C ATOM 376 O GLU A 26 -6.703 2.918 -13.503 1.00 1.37 O ATOM 377 CB GLU A 26 -9.620 3.033 -12.571 1.00 1.13 C ATOM 378 CG GLU A 26 -10.077 1.743 -13.273 1.00 1.20 C ATOM 379 CD GLU A 26 -10.347 0.589 -12.303 1.00 1.83 C ATOM 380 OE1 GLU A 26 -11.528 0.191 -12.195 1.00 2.51 O ATOM 381 OE2 GLU A 26 -9.359 0.103 -11.706 1.00 3.22 O ATOM 0 H GLU A 26 -8.471 4.957 -11.581 1.00 1.03 H new ATOM 0 HA GLU A 26 -8.550 2.193 -10.918 1.00 1.03 H new ATOM 0 HB2 GLU A 26 -10.421 3.382 -11.919 1.00 1.13 H new ATOM 0 HB3 GLU A 26 -9.461 3.806 -13.323 1.00 1.13 H new ATOM 0 HG2 GLU A 26 -10.983 1.949 -13.843 1.00 1.20 H new ATOM 0 HG3 GLU A 26 -9.313 1.437 -13.988 1.00 1.20 H new ATOM 388 N GLY A 27 -6.797 1.051 -12.267 1.00 1.05 N ATOM 389 CA GLY A 27 -5.810 0.323 -13.046 1.00 1.19 C ATOM 390 C GLY A 27 -4.392 0.873 -12.899 1.00 1.12 C ATOM 391 O GLY A 27 -3.548 0.581 -13.744 1.00 1.24 O ATOM 0 H GLY A 27 -7.151 0.532 -11.464 1.00 1.05 H new ATOM 0 HA2 GLY A 27 -5.819 -0.724 -12.742 1.00 1.19 H new ATOM 0 HA3 GLY A 27 -6.095 0.352 -14.098 1.00 1.19 H new ATOM 395 N GLU A 28 -4.100 1.632 -11.839 1.00 1.09 N ATOM 396 CA GLU A 28 -2.737 2.048 -11.558 1.00 1.00 C ATOM 397 C GLU A 28 -1.930 0.842 -11.067 1.00 0.88 C ATOM 398 O GLU A 28 -2.474 -0.217 -10.750 1.00 0.86 O ATOM 399 CB GLU A 28 -2.740 3.156 -10.494 1.00 0.98 C ATOM 400 CG GLU A 28 -1.636 4.202 -10.719 1.00 1.14 C ATOM 401 CD GLU A 28 -1.404 5.087 -9.492 1.00 1.70 C ATOM 402 OE1 GLU A 28 -2.150 4.952 -8.500 1.00 2.68 O ATOM 403 OE2 GLU A 28 -0.403 5.838 -9.478 1.00 2.28 O ATOM 0 H GLU A 28 -4.791 1.966 -11.168 1.00 1.09 H new ATOM 0 HA GLU A 28 -2.279 2.439 -12.467 1.00 1.00 H new ATOM 0 HB2 GLU A 28 -3.710 3.653 -10.496 1.00 0.98 H new ATOM 0 HB3 GLU A 28 -2.614 2.707 -9.509 1.00 0.98 H new ATOM 0 HG2 GLU A 28 -0.707 3.694 -10.977 1.00 1.14 H new ATOM 0 HG3 GLU A 28 -1.903 4.829 -11.569 1.00 1.14 H new ATOM 410 N ASP A 29 -0.617 1.001 -10.958 1.00 0.86 N ATOM 411 CA ASP A 29 0.268 -0.017 -10.420 1.00 0.77 C ATOM 412 C ASP A 29 0.041 -0.120 -8.908 1.00 0.67 C ATOM 413 O ASP A 29 0.500 0.730 -8.140 1.00 0.71 O ATOM 414 CB ASP A 29 1.733 0.333 -10.708 1.00 0.89 C ATOM 415 CG ASP A 29 2.010 0.703 -12.160 1.00 1.59 C ATOM 416 OD1 ASP A 29 1.619 1.829 -12.540 1.00 2.80 O ATOM 417 OD2 ASP A 29 2.624 -0.142 -12.849 1.00 1.97 O ATOM 0 H ASP A 29 -0.134 1.852 -11.245 1.00 0.86 H new ATOM 0 HA ASP A 29 0.049 -0.973 -10.895 1.00 0.77 H new ATOM 0 HB2 ASP A 29 2.029 1.165 -10.069 1.00 0.89 H new ATOM 0 HB3 ASP A 29 2.359 -0.517 -10.435 1.00 0.89 H new ATOM 422 N VAL A 30 -0.662 -1.159 -8.457 1.00 0.63 N ATOM 423 CA VAL A 30 -1.061 -1.301 -7.070 1.00 0.67 C ATOM 424 C VAL A 30 -0.871 -2.747 -6.640 1.00 0.70 C ATOM 425 O VAL A 30 -0.966 -3.681 -7.440 1.00 1.06 O ATOM 426 CB VAL A 30 -2.507 -0.814 -6.843 1.00 0.73 C ATOM 427 CG1 VAL A 30 -2.614 0.694 -7.088 1.00 0.73 C ATOM 428 CG2 VAL A 30 -3.531 -1.540 -7.722 1.00 0.84 C ATOM 0 H VAL A 30 -0.969 -1.927 -9.054 1.00 0.63 H new ATOM 0 HA VAL A 30 -0.427 -0.667 -6.449 1.00 0.67 H new ATOM 0 HB VAL A 30 -2.742 -1.044 -5.804 1.00 0.73 H new ATOM 0 HG11 VAL A 30 -3.642 1.017 -6.923 1.00 0.73 H new ATOM 0 HG12 VAL A 30 -1.952 1.222 -6.401 1.00 0.73 H new ATOM 0 HG13 VAL A 30 -2.324 0.917 -8.115 1.00 0.73 H new ATOM 0 HG21 VAL A 30 -4.528 -1.152 -7.515 1.00 0.84 H new ATOM 0 HG22 VAL A 30 -3.289 -1.377 -8.772 1.00 0.84 H new ATOM 0 HG23 VAL A 30 -3.505 -2.608 -7.505 1.00 0.84 H new ATOM 438 N ARG A 31 -0.615 -2.924 -5.346 1.00 0.55 N ATOM 439 CA ARG A 31 -0.343 -4.198 -4.724 1.00 0.51 C ATOM 440 C ARG A 31 -1.321 -4.403 -3.581 1.00 0.48 C ATOM 441 O ARG A 31 -2.098 -3.516 -3.229 1.00 0.64 O ATOM 442 CB ARG A 31 1.105 -4.223 -4.205 1.00 0.61 C ATOM 443 CG ARG A 31 2.113 -4.932 -5.113 1.00 0.77 C ATOM 444 CD ARG A 31 1.956 -6.461 -5.156 1.00 1.26 C ATOM 445 NE ARG A 31 0.853 -6.906 -6.026 1.00 3.03 N ATOM 446 CZ ARG A 31 0.836 -6.817 -7.365 1.00 4.51 C ATOM 447 NH1 ARG A 31 -0.227 -7.247 -8.045 1.00 6.33 N ATOM 448 NH2 ARG A 31 1.880 -6.312 -8.021 1.00 5.04 N ATOM 0 H ARG A 31 -0.593 -2.148 -4.685 1.00 0.55 H new ATOM 0 HA ARG A 31 -0.463 -5.003 -5.450 1.00 0.51 H new ATOM 0 HB2 ARG A 31 1.437 -3.196 -4.053 1.00 0.61 H new ATOM 0 HB3 ARG A 31 1.115 -4.709 -3.229 1.00 0.61 H new ATOM 0 HG2 ARG A 31 2.013 -4.539 -6.125 1.00 0.77 H new ATOM 0 HG3 ARG A 31 3.121 -4.691 -4.776 1.00 0.77 H new ATOM 0 HD2 ARG A 31 2.888 -6.906 -5.505 1.00 1.26 H new ATOM 0 HD3 ARG A 31 1.785 -6.831 -4.145 1.00 1.26 H new ATOM 0 HE ARG A 31 0.036 -7.315 -5.573 1.00 3.03 H new ATOM 0 HH11 ARG A 31 -1.025 -7.642 -7.548 1.00 6.33 H new ATOM 0 HH12 ARG A 31 -0.242 -7.180 -9.063 1.00 6.33 H new ATOM 0 HH21 ARG A 31 2.699 -5.990 -7.505 1.00 5.04 H new ATOM 0 HH22 ARG A 31 1.860 -6.247 -9.039 1.00 5.04 H new ATOM 462 N ARG A 32 -1.247 -5.588 -2.985 1.00 0.55 N ATOM 463 CA ARG A 32 -2.115 -6.022 -1.916 1.00 0.57 C ATOM 464 C ARG A 32 -1.240 -6.747 -0.901 1.00 0.56 C ATOM 465 O ARG A 32 -0.276 -7.396 -1.295 1.00 0.84 O ATOM 466 CB ARG A 32 -3.193 -6.933 -2.526 1.00 0.71 C ATOM 467 CG ARG A 32 -3.960 -7.761 -1.494 1.00 1.38 C ATOM 468 CD ARG A 32 -4.726 -6.880 -0.501 1.00 0.60 C ATOM 469 NE ARG A 32 -6.053 -6.489 -1.001 1.00 1.17 N ATOM 470 CZ ARG A 32 -7.103 -7.309 -1.149 1.00 1.64 C ATOM 471 NH1 ARG A 32 -8.241 -6.852 -1.671 1.00 2.21 N ATOM 472 NH2 ARG A 32 -7.009 -8.588 -0.781 1.00 2.65 N ATOM 0 H ARG A 32 -0.555 -6.290 -3.247 1.00 0.55 H new ATOM 0 HA ARG A 32 -2.623 -5.200 -1.412 1.00 0.57 H new ATOM 0 HB2 ARG A 32 -3.901 -6.319 -3.084 1.00 0.71 H new ATOM 0 HB3 ARG A 32 -2.723 -7.607 -3.242 1.00 0.71 H new ATOM 0 HG2 ARG A 32 -4.660 -8.421 -2.007 1.00 1.38 H new ATOM 0 HG3 ARG A 32 -3.262 -8.398 -0.950 1.00 1.38 H new ATOM 0 HD2 ARG A 32 -4.840 -7.415 0.442 1.00 0.60 H new ATOM 0 HD3 ARG A 32 -4.142 -5.984 -0.290 1.00 0.60 H new ATOM 0 HE ARG A 32 -6.185 -5.511 -1.257 1.00 1.17 H new ATOM 0 HH11 ARG A 32 -8.314 -5.876 -1.959 1.00 2.21 H new ATOM 0 HH12 ARG A 32 -9.039 -7.478 -1.783 1.00 2.21 H new ATOM 0 HH21 ARG A 32 -6.138 -8.943 -0.387 1.00 2.65 H new ATOM 0 HH22 ARG A 32 -7.808 -9.211 -0.894 1.00 2.65 H new ATOM 486 N LEU A 33 -1.590 -6.650 0.382 1.00 0.49 N ATOM 487 CA LEU A 33 -0.937 -7.330 1.491 1.00 0.50 C ATOM 488 C LEU A 33 -1.994 -8.151 2.226 1.00 0.60 C ATOM 489 O LEU A 33 -3.185 -7.909 2.029 1.00 0.69 O ATOM 490 CB LEU A 33 -0.233 -6.325 2.432 1.00 0.59 C ATOM 491 CG LEU A 33 -0.600 -4.847 2.241 1.00 0.59 C ATOM 492 CD1 LEU A 33 -0.316 -4.091 3.539 1.00 0.72 C ATOM 493 CD2 LEU A 33 0.235 -4.203 1.132 1.00 0.90 C ATOM 0 H LEU A 33 -2.371 -6.069 0.685 1.00 0.49 H new ATOM 0 HA LEU A 33 -0.155 -7.991 1.117 1.00 0.50 H new ATOM 0 HB2 LEU A 33 -0.458 -6.604 3.461 1.00 0.59 H new ATOM 0 HB3 LEU A 33 0.844 -6.430 2.302 1.00 0.59 H new ATOM 0 HG LEU A 33 -1.655 -4.795 1.971 1.00 0.59 H new ATOM 0 HD11 LEU A 33 -0.574 -3.040 3.412 1.00 0.72 H new ATOM 0 HD12 LEU A 33 -0.913 -4.516 4.346 1.00 0.72 H new ATOM 0 HD13 LEU A 33 0.742 -4.177 3.786 1.00 0.72 H new ATOM 0 HD21 LEU A 33 -0.050 -3.157 1.023 1.00 0.90 H new ATOM 0 HD22 LEU A 33 1.292 -4.266 1.389 1.00 0.90 H new ATOM 0 HD23 LEU A 33 0.058 -4.727 0.193 1.00 0.90 H new ATOM 505 N PRO A 34 -1.596 -9.101 3.088 1.00 0.61 N ATOM 506 CA PRO A 34 -2.539 -9.999 3.743 1.00 0.70 C ATOM 507 C PRO A 34 -3.524 -9.230 4.627 1.00 0.74 C ATOM 508 O PRO A 34 -4.677 -9.627 4.759 1.00 0.84 O ATOM 509 CB PRO A 34 -1.693 -11.016 4.513 1.00 0.73 C ATOM 510 CG PRO A 34 -0.342 -10.328 4.700 1.00 0.64 C ATOM 511 CD PRO A 34 -0.228 -9.373 3.512 1.00 0.60 C ATOM 0 HA PRO A 34 -3.173 -10.517 3.023 1.00 0.70 H new ATOM 0 HB2 PRO A 34 -2.147 -11.265 5.472 1.00 0.73 H new ATOM 0 HB3 PRO A 34 -1.590 -11.948 3.957 1.00 0.73 H new ATOM 0 HG2 PRO A 34 -0.299 -9.790 5.647 1.00 0.64 H new ATOM 0 HG3 PRO A 34 0.474 -11.051 4.707 1.00 0.64 H new ATOM 0 HD2 PRO A 34 0.283 -8.453 3.797 1.00 0.60 H new ATOM 0 HD3 PRO A 34 0.350 -9.821 2.704 1.00 0.60 H new ATOM 519 N CYS A 35 -3.107 -8.069 5.141 1.00 0.72 N ATOM 520 CA CYS A 35 -3.927 -7.091 5.857 1.00 0.77 C ATOM 521 C CYS A 35 -4.858 -6.319 4.888 1.00 0.87 C ATOM 522 O CYS A 35 -5.176 -5.158 5.125 1.00 1.19 O ATOM 523 CB CYS A 35 -2.899 -6.210 6.594 1.00 0.88 C ATOM 524 SG CYS A 35 -3.547 -4.781 7.518 1.00 1.47 S ATOM 0 H CYS A 35 -2.134 -7.771 5.064 1.00 0.72 H new ATOM 0 HA CYS A 35 -4.624 -7.538 6.566 1.00 0.77 H new ATOM 0 HB2 CYS A 35 -2.348 -6.842 7.290 1.00 0.88 H new ATOM 0 HB3 CYS A 35 -2.181 -5.842 5.861 1.00 0.88 H new ATOM 0 HG CYS A 35 -2.638 -3.854 7.577 1.00 1.47 H new ATOM 529 N MET A 36 -5.307 -6.947 3.793 1.00 0.88 N ATOM 530 CA MET A 36 -6.288 -6.456 2.825 1.00 0.99 C ATOM 531 C MET A 36 -6.120 -4.979 2.468 1.00 0.94 C ATOM 532 O MET A 36 -7.088 -4.286 2.167 1.00 1.21 O ATOM 533 CB MET A 36 -7.710 -6.798 3.283 1.00 1.20 C ATOM 534 CG MET A 36 -7.864 -8.315 3.434 1.00 2.47 C ATOM 535 SD MET A 36 -9.569 -8.922 3.320 1.00 3.12 S ATOM 536 CE MET A 36 -9.833 -8.781 1.531 1.00 4.96 C ATOM 0 H MET A 36 -4.968 -7.877 3.546 1.00 0.88 H new ATOM 0 HA MET A 36 -6.098 -6.981 1.889 1.00 0.99 H new ATOM 0 HB2 MET A 36 -7.923 -6.307 4.233 1.00 1.20 H new ATOM 0 HB3 MET A 36 -8.434 -6.421 2.560 1.00 1.20 H new ATOM 0 HG2 MET A 36 -7.267 -8.805 2.665 1.00 2.47 H new ATOM 0 HG3 MET A 36 -7.451 -8.614 4.397 1.00 2.47 H new ATOM 0 HE1 MET A 36 -10.815 -8.349 1.341 1.00 4.96 H new ATOM 0 HE2 MET A 36 -9.065 -8.140 1.099 1.00 4.96 H new ATOM 0 HE3 MET A 36 -9.778 -9.770 1.076 1.00 4.96 H new ATOM 546 N HIS A 37 -4.877 -4.503 2.436 1.00 0.84 N ATOM 547 CA HIS A 37 -4.587 -3.094 2.249 1.00 0.74 C ATOM 548 C HIS A 37 -4.116 -2.906 0.810 1.00 0.60 C ATOM 549 O HIS A 37 -3.330 -3.714 0.312 1.00 0.88 O ATOM 550 CB HIS A 37 -3.546 -2.634 3.290 1.00 0.82 C ATOM 551 CG HIS A 37 -4.091 -1.686 4.335 1.00 0.81 C ATOM 552 ND1 HIS A 37 -3.830 -1.720 5.711 1.00 0.84 N ATOM 553 CD2 HIS A 37 -4.902 -0.616 4.071 1.00 0.98 C ATOM 554 CE1 HIS A 37 -4.511 -0.693 6.238 1.00 1.02 C ATOM 555 NE2 HIS A 37 -5.164 -0.010 5.281 1.00 1.10 N ATOM 0 H HIS A 37 -4.047 -5.087 2.539 1.00 0.84 H new ATOM 0 HA HIS A 37 -5.470 -2.475 2.406 1.00 0.74 H new ATOM 0 HB2 HIS A 37 -3.137 -3.512 3.790 1.00 0.82 H new ATOM 0 HB3 HIS A 37 -2.720 -2.148 2.771 1.00 0.82 H new ATOM 0 HD1 HIS A 37 -3.243 -2.389 6.209 1.00 0.84 H new ATOM 0 HD2 HIS A 37 -5.266 -0.306 3.103 1.00 0.98 H new ATOM 0 HE1 HIS A 37 -4.532 -0.447 7.289 1.00 1.02 H new ATOM 563 N LEU A 38 -4.626 -1.871 0.138 1.00 0.64 N ATOM 564 CA LEU A 38 -4.308 -1.559 -1.249 1.00 0.66 C ATOM 565 C LEU A 38 -3.231 -0.479 -1.258 1.00 0.60 C ATOM 566 O LEU A 38 -3.495 0.639 -0.822 1.00 0.71 O ATOM 567 CB LEU A 38 -5.577 -1.039 -1.944 1.00 0.97 C ATOM 568 CG LEU A 38 -5.341 -0.738 -3.432 1.00 0.88 C ATOM 569 CD1 LEU A 38 -5.368 -2.032 -4.248 1.00 1.52 C ATOM 570 CD2 LEU A 38 -6.430 0.202 -3.942 1.00 1.83 C ATOM 0 H LEU A 38 -5.286 -1.215 0.556 1.00 0.64 H new ATOM 0 HA LEU A 38 -3.949 -2.444 -1.774 1.00 0.66 H new ATOM 0 HB2 LEU A 38 -6.372 -1.778 -1.846 1.00 0.97 H new ATOM 0 HB3 LEU A 38 -5.920 -0.134 -1.442 1.00 0.97 H new ATOM 0 HG LEU A 38 -4.364 -0.268 -3.544 1.00 0.88 H new ATOM 0 HD11 LEU A 38 -5.199 -1.802 -5.300 1.00 1.52 H new ATOM 0 HD12 LEU A 38 -4.585 -2.702 -3.893 1.00 1.52 H new ATOM 0 HD13 LEU A 38 -6.339 -2.514 -4.133 1.00 1.52 H new ATOM 0 HD21 LEU A 38 -6.262 0.415 -4.998 1.00 1.83 H new ATOM 0 HD22 LEU A 38 -7.405 -0.269 -3.818 1.00 1.83 H new ATOM 0 HD23 LEU A 38 -6.402 1.133 -3.375 1.00 1.83 H new ATOM 582 N PHE A 39 -2.024 -0.802 -1.725 1.00 0.55 N ATOM 583 CA PHE A 39 -0.883 0.115 -1.758 1.00 0.55 C ATOM 584 C PHE A 39 -0.458 0.319 -3.220 1.00 0.59 C ATOM 585 O PHE A 39 -0.991 -0.341 -4.105 1.00 1.03 O ATOM 586 CB PHE A 39 0.269 -0.466 -0.912 1.00 0.66 C ATOM 587 CG PHE A 39 0.140 -0.443 0.608 1.00 0.80 C ATOM 588 CD1 PHE A 39 1.244 -0.868 1.363 1.00 2.46 C ATOM 589 CD2 PHE A 39 -1.016 -0.023 1.293 1.00 1.61 C ATOM 590 CE1 PHE A 39 1.203 -0.898 2.765 1.00 2.76 C ATOM 591 CE2 PHE A 39 -1.074 -0.064 2.697 1.00 1.52 C ATOM 592 CZ PHE A 39 0.039 -0.494 3.437 1.00 1.38 C ATOM 0 H PHE A 39 -1.808 -1.726 -2.098 1.00 0.55 H new ATOM 0 HA PHE A 39 -1.154 1.082 -1.335 1.00 0.55 H new ATOM 0 HB2 PHE A 39 0.414 -1.503 -1.217 1.00 0.66 H new ATOM 0 HB3 PHE A 39 1.179 0.074 -1.176 1.00 0.66 H new ATOM 0 HD1 PHE A 39 2.144 -1.179 0.854 1.00 2.46 H new ATOM 0 HD2 PHE A 39 -1.868 0.335 0.734 1.00 1.61 H new ATOM 0 HE1 PHE A 39 2.064 -1.231 3.325 1.00 2.76 H new ATOM 0 HE2 PHE A 39 -1.977 0.236 3.208 1.00 1.52 H new ATOM 0 HZ PHE A 39 -0.000 -0.514 4.516 1.00 1.38 H new ATOM 602 N HIS A 40 0.503 1.202 -3.511 1.00 0.51 N ATOM 603 CA HIS A 40 1.129 1.227 -4.840 1.00 0.50 C ATOM 604 C HIS A 40 2.145 0.098 -4.958 1.00 0.47 C ATOM 605 O HIS A 40 2.642 -0.381 -3.943 1.00 0.63 O ATOM 606 CB HIS A 40 1.939 2.507 -5.062 1.00 0.50 C ATOM 607 CG HIS A 40 1.175 3.716 -5.500 1.00 0.56 C ATOM 608 ND1 HIS A 40 1.118 4.894 -4.773 1.00 0.72 N ATOM 609 CD2 HIS A 40 0.594 3.894 -6.718 1.00 0.60 C ATOM 610 CE1 HIS A 40 0.485 5.780 -5.562 1.00 0.85 C ATOM 611 NE2 HIS A 40 0.157 5.200 -6.734 1.00 0.78 N ATOM 0 H HIS A 40 0.861 1.899 -2.857 1.00 0.51 H new ATOM 0 HA HIS A 40 0.315 1.145 -5.561 1.00 0.50 H new ATOM 0 HB2 HIS A 40 2.456 2.749 -4.133 1.00 0.50 H new ATOM 0 HB3 HIS A 40 2.706 2.300 -5.808 1.00 0.50 H new ATOM 0 HD1 HIS A 40 1.481 5.056 -3.834 1.00 0.72 H new ATOM 0 HD2 HIS A 40 0.496 3.163 -7.507 1.00 0.60 H new ATOM 0 HE1 HIS A 40 0.271 6.805 -5.296 1.00 0.85 H new ATOM 619 N GLN A 41 2.563 -0.188 -6.194 1.00 0.42 N ATOM 620 CA GLN A 41 3.759 -0.957 -6.523 1.00 0.48 C ATOM 621 C GLN A 41 4.983 -0.382 -5.803 1.00 0.59 C ATOM 622 O GLN A 41 5.560 -1.026 -4.935 1.00 1.20 O ATOM 623 CB GLN A 41 3.984 -0.938 -8.051 1.00 1.00 C ATOM 624 CG GLN A 41 4.067 -2.324 -8.695 1.00 1.42 C ATOM 625 CD GLN A 41 2.687 -2.943 -8.868 1.00 1.64 C ATOM 626 OE1 GLN A 41 1.930 -3.041 -7.916 1.00 3.47 O ATOM 627 NE2 GLN A 41 2.329 -3.380 -10.068 1.00 1.46 N ATOM 0 H GLN A 41 2.056 0.123 -7.022 1.00 0.42 H new ATOM 0 HA GLN A 41 3.618 -1.986 -6.192 1.00 0.48 H new ATOM 0 HB2 GLN A 41 3.172 -0.381 -8.519 1.00 1.00 H new ATOM 0 HB3 GLN A 41 4.906 -0.396 -8.264 1.00 1.00 H new ATOM 0 HG2 GLN A 41 4.556 -2.246 -9.666 1.00 1.42 H new ATOM 0 HG3 GLN A 41 4.685 -2.977 -8.078 1.00 1.42 H new ATOM 0 HE21 GLN A 41 2.971 -3.292 -10.855 1.00 1.46 H new ATOM 0 HE22 GLN A 41 1.411 -3.804 -10.203 1.00 1.46 H new ATOM 636 N VAL A 42 5.417 0.820 -6.192 1.00 0.52 N ATOM 637 CA VAL A 42 6.708 1.349 -5.764 1.00 0.50 C ATOM 638 C VAL A 42 6.694 1.628 -4.264 1.00 0.47 C ATOM 639 O VAL A 42 7.654 1.304 -3.568 1.00 0.45 O ATOM 640 CB VAL A 42 7.081 2.584 -6.600 1.00 0.61 C ATOM 641 CG1 VAL A 42 8.395 3.213 -6.127 1.00 0.87 C ATOM 642 CG2 VAL A 42 7.248 2.176 -8.070 1.00 0.73 C ATOM 0 H VAL A 42 4.890 1.443 -6.803 1.00 0.52 H new ATOM 0 HA VAL A 42 7.485 0.605 -5.938 1.00 0.50 H new ATOM 0 HB VAL A 42 6.279 3.313 -6.483 1.00 0.61 H new ATOM 0 HG11 VAL A 42 8.624 4.083 -6.743 1.00 0.87 H new ATOM 0 HG12 VAL A 42 8.297 3.521 -5.086 1.00 0.87 H new ATOM 0 HG13 VAL A 42 9.200 2.484 -6.215 1.00 0.87 H new ATOM 0 HG21 VAL A 42 7.512 3.052 -8.663 1.00 0.73 H new ATOM 0 HG22 VAL A 42 8.038 1.430 -8.153 1.00 0.73 H new ATOM 0 HG23 VAL A 42 6.312 1.757 -8.440 1.00 0.73 H new ATOM 652 N CYS A 43 5.603 2.203 -3.748 1.00 0.52 N ATOM 653 CA CYS A 43 5.515 2.465 -2.323 1.00 0.57 C ATOM 654 C CYS A 43 5.670 1.148 -1.560 1.00 0.51 C ATOM 655 O CYS A 43 6.429 1.094 -0.597 1.00 0.53 O ATOM 656 CB CYS A 43 4.171 3.106 -1.976 1.00 0.64 C ATOM 657 SG CYS A 43 3.912 4.627 -2.928 1.00 0.75 S ATOM 0 H CYS A 43 4.787 2.488 -4.290 1.00 0.52 H new ATOM 0 HA CYS A 43 6.310 3.155 -2.039 1.00 0.57 H new ATOM 0 HB2 CYS A 43 3.364 2.402 -2.182 1.00 0.64 H new ATOM 0 HB3 CYS A 43 4.135 3.329 -0.910 1.00 0.64 H new ATOM 0 HG CYS A 43 3.952 5.651 -2.129 1.00 0.75 H new ATOM 662 N VAL A 44 4.942 0.089 -1.940 1.00 0.49 N ATOM 663 CA VAL A 44 5.021 -1.138 -1.177 1.00 0.50 C ATOM 664 C VAL A 44 6.344 -1.866 -1.380 1.00 0.39 C ATOM 665 O VAL A 44 6.722 -2.651 -0.520 1.00 0.40 O ATOM 666 CB VAL A 44 3.816 -2.042 -1.420 1.00 0.64 C ATOM 667 CG1 VAL A 44 3.967 -2.934 -2.637 1.00 0.64 C ATOM 668 CG2 VAL A 44 3.621 -2.984 -0.238 1.00 0.81 C ATOM 0 H VAL A 44 4.316 0.066 -2.745 1.00 0.49 H new ATOM 0 HA VAL A 44 4.990 -0.853 -0.125 1.00 0.50 H new ATOM 0 HB VAL A 44 2.975 -1.364 -1.566 1.00 0.64 H new ATOM 0 HG11 VAL A 44 3.075 -3.550 -2.750 1.00 0.64 H new ATOM 0 HG12 VAL A 44 4.097 -2.317 -3.526 1.00 0.64 H new ATOM 0 HG13 VAL A 44 4.838 -3.577 -2.511 1.00 0.64 H new ATOM 0 HG21 VAL A 44 2.758 -3.625 -0.422 1.00 0.81 H new ATOM 0 HG22 VAL A 44 4.511 -3.601 -0.114 1.00 0.81 H new ATOM 0 HG23 VAL A 44 3.454 -2.401 0.668 1.00 0.81 H new ATOM 678 N ASP A 45 7.043 -1.644 -2.494 1.00 0.37 N ATOM 679 CA ASP A 45 8.387 -2.183 -2.674 1.00 0.39 C ATOM 680 C ASP A 45 9.252 -1.680 -1.528 1.00 0.33 C ATOM 681 O ASP A 45 9.717 -2.453 -0.690 1.00 0.38 O ATOM 682 CB ASP A 45 8.980 -1.768 -4.025 1.00 0.49 C ATOM 683 CG ASP A 45 10.458 -2.151 -4.101 1.00 1.31 C ATOM 684 OD1 ASP A 45 10.723 -3.283 -4.556 1.00 1.64 O ATOM 685 OD2 ASP A 45 11.293 -1.310 -3.691 1.00 2.87 O ATOM 0 H ASP A 45 6.700 -1.095 -3.282 1.00 0.37 H new ATOM 0 HA ASP A 45 8.348 -3.272 -2.669 1.00 0.39 H new ATOM 0 HB2 ASP A 45 8.431 -2.251 -4.834 1.00 0.49 H new ATOM 0 HB3 ASP A 45 8.869 -0.692 -4.162 1.00 0.49 H new ATOM 690 N GLN A 46 9.407 -0.359 -1.447 1.00 0.32 N ATOM 691 CA GLN A 46 10.221 0.236 -0.406 1.00 0.37 C ATOM 692 C GLN A 46 9.648 -0.035 0.978 1.00 0.36 C ATOM 693 O GLN A 46 10.403 -0.091 1.944 1.00 0.42 O ATOM 694 CB GLN A 46 10.389 1.737 -0.672 1.00 0.48 C ATOM 695 CG GLN A 46 11.293 1.989 -1.885 1.00 0.56 C ATOM 696 CD GLN A 46 12.724 1.536 -1.611 1.00 1.42 C ATOM 697 OE1 GLN A 46 13.464 2.204 -0.901 1.00 2.16 O ATOM 698 NE2 GLN A 46 13.136 0.395 -2.148 1.00 2.69 N ATOM 0 H GLN A 46 8.980 0.309 -2.088 1.00 0.32 H new ATOM 0 HA GLN A 46 11.207 -0.228 -0.427 1.00 0.37 H new ATOM 0 HB2 GLN A 46 9.412 2.190 -0.843 1.00 0.48 H new ATOM 0 HB3 GLN A 46 10.814 2.219 0.208 1.00 0.48 H new ATOM 0 HG2 GLN A 46 10.900 1.457 -2.751 1.00 0.56 H new ATOM 0 HG3 GLN A 46 11.286 3.050 -2.133 1.00 0.56 H new ATOM 0 HE21 GLN A 46 12.505 -0.148 -2.737 1.00 2.69 H new ATOM 0 HE22 GLN A 46 14.084 0.061 -1.972 1.00 2.69 H new ATOM 707 N ALA A 47 8.340 -0.234 1.101 1.00 0.36 N ATOM 708 CA ALA A 47 7.745 -0.607 2.369 1.00 0.43 C ATOM 709 C ALA A 47 8.294 -1.954 2.830 1.00 0.41 C ATOM 710 O ALA A 47 8.955 -2.018 3.856 1.00 0.47 O ATOM 711 CB ALA A 47 6.230 -0.649 2.225 1.00 0.52 C ATOM 0 H ALA A 47 7.675 -0.142 0.333 1.00 0.36 H new ATOM 0 HA ALA A 47 8.000 0.134 3.126 1.00 0.43 H new ATOM 0 HB1 ALA A 47 5.782 -0.929 3.178 1.00 0.52 H new ATOM 0 HB2 ALA A 47 5.865 0.334 1.928 1.00 0.52 H new ATOM 0 HB3 ALA A 47 5.957 -1.382 1.466 1.00 0.52 H new ATOM 717 N LEU A 48 8.025 -3.018 2.072 1.00 0.40 N ATOM 718 CA LEU A 48 8.378 -4.393 2.381 1.00 0.46 C ATOM 719 C LEU A 48 9.874 -4.505 2.655 1.00 0.50 C ATOM 720 O LEU A 48 10.265 -5.054 3.683 1.00 0.56 O ATOM 721 CB LEU A 48 7.900 -5.288 1.224 1.00 0.52 C ATOM 722 CG LEU A 48 7.829 -6.790 1.552 1.00 0.59 C ATOM 723 CD1 LEU A 48 6.959 -7.480 0.496 1.00 0.93 C ATOM 724 CD2 LEU A 48 9.194 -7.480 1.571 1.00 0.92 C ATOM 0 H LEU A 48 7.531 -2.934 1.184 1.00 0.40 H new ATOM 0 HA LEU A 48 7.882 -4.731 3.291 1.00 0.46 H new ATOM 0 HB2 LEU A 48 6.912 -4.953 0.909 1.00 0.52 H new ATOM 0 HB3 LEU A 48 8.569 -5.148 0.375 1.00 0.52 H new ATOM 0 HG LEU A 48 7.411 -6.874 2.555 1.00 0.59 H new ATOM 0 HD11 LEU A 48 6.899 -8.546 0.714 1.00 0.93 H new ATOM 0 HD12 LEU A 48 5.958 -7.049 0.511 1.00 0.93 H new ATOM 0 HD13 LEU A 48 7.401 -7.336 -0.490 1.00 0.93 H new ATOM 0 HD21 LEU A 48 9.065 -8.536 1.809 1.00 0.92 H new ATOM 0 HD22 LEU A 48 9.664 -7.384 0.592 1.00 0.92 H new ATOM 0 HD23 LEU A 48 9.827 -7.013 2.325 1.00 0.92 H new ATOM 736 N ILE A 49 10.720 -3.973 1.766 1.00 0.50 N ATOM 737 CA ILE A 49 12.162 -4.022 1.980 1.00 0.60 C ATOM 738 C ILE A 49 12.561 -3.254 3.244 1.00 0.63 C ATOM 739 O ILE A 49 13.496 -3.659 3.928 1.00 0.75 O ATOM 740 CB ILE A 49 12.944 -3.561 0.736 1.00 0.64 C ATOM 741 CG1 ILE A 49 12.872 -2.049 0.497 1.00 0.61 C ATOM 742 CG2 ILE A 49 12.516 -4.355 -0.507 1.00 0.65 C ATOM 743 CD1 ILE A 49 14.129 -1.340 1.010 1.00 0.75 C ATOM 0 H ILE A 49 10.432 -3.510 0.904 1.00 0.50 H new ATOM 0 HA ILE A 49 12.437 -5.064 2.142 1.00 0.60 H new ATOM 0 HB ILE A 49 13.994 -3.776 0.934 1.00 0.64 H new ATOM 0 HG12 ILE A 49 12.752 -1.853 -0.568 1.00 0.61 H new ATOM 0 HG13 ILE A 49 11.993 -1.642 0.997 1.00 0.61 H new ATOM 0 HG21 ILE A 49 13.083 -4.010 -1.372 1.00 0.65 H new ATOM 0 HG22 ILE A 49 12.709 -5.416 -0.346 1.00 0.65 H new ATOM 0 HG23 ILE A 49 11.452 -4.203 -0.687 1.00 0.65 H new ATOM 0 HD11 ILE A 49 14.044 -0.269 0.824 1.00 0.75 H new ATOM 0 HD12 ILE A 49 14.234 -1.515 2.081 1.00 0.75 H new ATOM 0 HD13 ILE A 49 15.004 -1.730 0.491 1.00 0.75 H new ATOM 755 N THR A 50 11.873 -2.153 3.572 1.00 0.56 N ATOM 756 CA THR A 50 12.150 -1.426 4.801 1.00 0.61 C ATOM 757 C THR A 50 11.793 -2.294 6.010 1.00 0.63 C ATOM 758 O THR A 50 12.515 -2.307 7.007 1.00 0.71 O ATOM 759 CB THR A 50 11.411 -0.077 4.813 1.00 0.59 C ATOM 760 OG1 THR A 50 12.088 0.810 3.954 1.00 0.61 O ATOM 761 CG2 THR A 50 11.354 0.586 6.191 1.00 0.70 C ATOM 0 H THR A 50 11.127 -1.754 3.003 1.00 0.56 H new ATOM 0 HA THR A 50 13.215 -1.202 4.857 1.00 0.61 H new ATOM 0 HB THR A 50 10.388 -0.283 4.500 1.00 0.59 H new ATOM 0 HG1 THR A 50 11.698 0.758 3.056 1.00 0.61 H new ATOM 0 HG21 THR A 50 10.818 1.532 6.118 1.00 0.70 H new ATOM 0 HG22 THR A 50 10.837 -0.071 6.890 1.00 0.70 H new ATOM 0 HG23 THR A 50 12.367 0.770 6.548 1.00 0.70 H new ATOM 769 N ASN A 51 10.657 -2.988 5.957 1.00 0.65 N ATOM 770 CA ASN A 51 10.217 -3.945 6.954 1.00 0.73 C ATOM 771 C ASN A 51 9.023 -4.688 6.373 1.00 0.71 C ATOM 772 O ASN A 51 8.129 -4.070 5.800 1.00 0.80 O ATOM 773 CB ASN A 51 9.775 -3.233 8.244 1.00 0.81 C ATOM 774 CG ASN A 51 10.564 -3.739 9.438 1.00 1.68 C ATOM 775 OD1 ASN A 51 10.098 -4.594 10.181 1.00 2.54 O ATOM 776 ND2 ASN A 51 11.774 -3.231 9.624 1.00 2.45 N ATOM 0 H ASN A 51 9.997 -2.890 5.186 1.00 0.65 H new ATOM 0 HA ASN A 51 11.036 -4.621 7.200 1.00 0.73 H new ATOM 0 HB2 ASN A 51 9.917 -2.158 8.138 1.00 0.81 H new ATOM 0 HB3 ASN A 51 8.710 -3.399 8.409 1.00 0.81 H new ATOM 0 HD21 ASN A 51 12.347 -3.551 10.405 1.00 2.45 H new ATOM 0 HD22 ASN A 51 12.132 -2.520 8.986 1.00 2.45 H new ATOM 783 N LYS A 52 8.928 -5.998 6.587 1.00 0.66 N ATOM 784 CA LYS A 52 7.753 -6.742 6.157 1.00 0.62 C ATOM 785 C LYS A 52 6.607 -6.597 7.157 1.00 0.67 C ATOM 786 O LYS A 52 6.010 -7.586 7.569 1.00 1.40 O ATOM 787 CB LYS A 52 8.144 -8.192 5.899 1.00 0.67 C ATOM 788 CG LYS A 52 8.535 -8.932 7.182 1.00 1.97 C ATOM 789 CD LYS A 52 9.977 -9.422 7.232 1.00 1.94 C ATOM 790 CE LYS A 52 10.028 -10.854 7.789 1.00 3.08 C ATOM 791 NZ LYS A 52 9.137 -11.115 8.947 1.00 4.46 N ATOM 0 H LYS A 52 9.643 -6.559 7.050 1.00 0.66 H new ATOM 0 HA LYS A 52 7.377 -6.328 5.221 1.00 0.62 H new ATOM 0 HB2 LYS A 52 7.311 -8.710 5.424 1.00 0.67 H new ATOM 0 HB3 LYS A 52 8.978 -8.221 5.198 1.00 0.67 H new ATOM 0 HG2 LYS A 52 8.363 -8.271 8.031 1.00 1.97 H new ATOM 0 HG3 LYS A 52 7.872 -9.788 7.305 1.00 1.97 H new ATOM 0 HD2 LYS A 52 10.413 -9.396 6.233 1.00 1.94 H new ATOM 0 HD3 LYS A 52 10.574 -8.758 7.858 1.00 1.94 H new ATOM 0 HE2 LYS A 52 9.769 -11.547 6.989 1.00 3.08 H new ATOM 0 HE3 LYS A 52 11.054 -11.076 8.083 1.00 3.08 H new ATOM 0 HZ1 LYS A 52 9.702 -11.145 9.820 1.00 4.46 H new ATOM 0 HZ2 LYS A 52 8.429 -10.356 9.018 1.00 4.46 H new ATOM 0 HZ3 LYS A 52 8.655 -12.027 8.816 1.00 4.46 H new ATOM 805 N LYS A 53 6.234 -5.373 7.521 1.00 0.66 N ATOM 806 CA LYS A 53 5.112 -5.127 8.406 1.00 0.70 C ATOM 807 C LYS A 53 4.348 -3.952 7.829 1.00 0.72 C ATOM 808 O LYS A 53 4.958 -2.952 7.457 1.00 0.92 O ATOM 809 CB LYS A 53 5.611 -4.886 9.838 1.00 0.98 C ATOM 810 CG LYS A 53 5.926 -6.242 10.479 1.00 2.25 C ATOM 811 CD LYS A 53 6.513 -6.152 11.885 1.00 2.80 C ATOM 812 CE LYS A 53 6.438 -7.555 12.498 1.00 4.63 C ATOM 813 NZ LYS A 53 5.071 -7.855 12.983 1.00 5.64 N ATOM 0 H LYS A 53 6.706 -4.525 7.207 1.00 0.66 H new ATOM 0 HA LYS A 53 4.443 -5.985 8.472 1.00 0.70 H new ATOM 0 HB2 LYS A 53 6.501 -4.256 9.828 1.00 0.98 H new ATOM 0 HB3 LYS A 53 4.854 -4.359 10.419 1.00 0.98 H new ATOM 0 HG2 LYS A 53 5.011 -6.834 10.517 1.00 2.25 H new ATOM 0 HG3 LYS A 53 6.626 -6.779 9.839 1.00 2.25 H new ATOM 0 HD2 LYS A 53 7.545 -5.802 11.850 1.00 2.80 H new ATOM 0 HD3 LYS A 53 5.955 -5.437 12.490 1.00 2.80 H new ATOM 0 HE2 LYS A 53 6.734 -8.296 11.755 1.00 4.63 H new ATOM 0 HE3 LYS A 53 7.145 -7.632 13.324 1.00 4.63 H new ATOM 0 HZ1 LYS A 53 5.046 -7.779 14.020 1.00 5.64 H new ATOM 0 HZ2 LYS A 53 4.399 -7.177 12.570 1.00 5.64 H new ATOM 0 HZ3 LYS A 53 4.806 -8.820 12.700 1.00 5.64 H new ATOM 827 N CYS A 54 3.026 -4.091 7.706 1.00 0.63 N ATOM 828 CA CYS A 54 2.182 -3.061 7.118 1.00 0.68 C ATOM 829 C CYS A 54 2.364 -1.805 7.987 1.00 0.76 C ATOM 830 O CYS A 54 2.149 -1.885 9.198 1.00 0.73 O ATOM 831 CB CYS A 54 0.732 -3.566 7.174 1.00 0.67 C ATOM 832 SG CYS A 54 -0.512 -2.331 6.680 1.00 0.79 S ATOM 0 H CYS A 54 2.516 -4.920 8.012 1.00 0.63 H new ATOM 0 HA CYS A 54 2.435 -2.835 6.082 1.00 0.68 H new ATOM 0 HB2 CYS A 54 0.638 -4.438 6.527 1.00 0.67 H new ATOM 0 HB3 CYS A 54 0.514 -3.898 8.189 1.00 0.67 H new ATOM 0 HG CYS A 54 -1.491 -2.335 7.535 1.00 0.79 H new ATOM 837 N PRO A 55 2.739 -0.650 7.419 1.00 0.99 N ATOM 838 CA PRO A 55 3.172 0.513 8.183 1.00 1.24 C ATOM 839 C PRO A 55 2.050 1.197 8.968 1.00 1.43 C ATOM 840 O PRO A 55 2.314 2.184 9.649 1.00 2.43 O ATOM 841 CB PRO A 55 3.801 1.461 7.153 1.00 1.54 C ATOM 842 CG PRO A 55 3.113 1.078 5.846 1.00 1.49 C ATOM 843 CD PRO A 55 2.922 -0.427 6.001 1.00 1.17 C ATOM 0 HA PRO A 55 3.876 0.210 8.958 1.00 1.24 H new ATOM 0 HB2 PRO A 55 3.623 2.506 7.409 1.00 1.54 H new ATOM 0 HB3 PRO A 55 4.881 1.327 7.092 1.00 1.54 H new ATOM 0 HG2 PRO A 55 2.163 1.597 5.721 1.00 1.49 H new ATOM 0 HG3 PRO A 55 3.726 1.322 4.978 1.00 1.49 H new ATOM 0 HD2 PRO A 55 2.057 -0.773 5.435 1.00 1.17 H new ATOM 0 HD3 PRO A 55 3.788 -0.973 5.626 1.00 1.17 H new ATOM 851 N ILE A 56 0.811 0.696 8.908 1.00 1.30 N ATOM 852 CA ILE A 56 -0.306 1.281 9.640 1.00 1.39 C ATOM 853 C ILE A 56 -1.106 0.191 10.374 1.00 1.32 C ATOM 854 O ILE A 56 -2.227 0.438 10.809 1.00 2.01 O ATOM 855 CB ILE A 56 -1.111 2.157 8.651 1.00 1.72 C ATOM 856 CG1 ILE A 56 -2.121 3.119 9.301 1.00 2.01 C ATOM 857 CG2 ILE A 56 -1.833 1.307 7.597 1.00 2.87 C ATOM 858 CD1 ILE A 56 -1.454 4.126 10.243 1.00 2.96 C ATOM 0 H ILE A 56 0.560 -0.122 8.352 1.00 1.30 H new ATOM 0 HA ILE A 56 0.026 1.939 10.444 1.00 1.39 H new ATOM 0 HB ILE A 56 -0.349 2.779 8.180 1.00 1.72 H new ATOM 0 HG12 ILE A 56 -2.658 3.658 8.520 1.00 2.01 H new ATOM 0 HG13 ILE A 56 -2.861 2.542 9.856 1.00 2.01 H new ATOM 0 HG21 ILE A 56 -2.387 1.959 6.921 1.00 2.87 H new ATOM 0 HG22 ILE A 56 -1.101 0.733 7.029 1.00 2.87 H new ATOM 0 HG23 ILE A 56 -2.525 0.625 8.091 1.00 2.87 H new ATOM 0 HD11 ILE A 56 -2.213 4.779 10.673 1.00 2.96 H new ATOM 0 HD12 ILE A 56 -0.940 3.592 11.042 1.00 2.96 H new ATOM 0 HD13 ILE A 56 -0.734 4.725 9.685 1.00 2.96 H new ATOM 870 N CYS A 57 -0.525 -1.008 10.545 1.00 1.17 N ATOM 871 CA CYS A 57 -1.207 -2.149 11.166 1.00 1.07 C ATOM 872 C CYS A 57 -0.244 -2.974 12.041 1.00 1.09 C ATOM 873 O CYS A 57 -0.663 -3.559 13.034 1.00 1.86 O ATOM 874 CB CYS A 57 -1.770 -3.070 10.070 1.00 1.02 C ATOM 875 SG CYS A 57 -2.608 -2.167 8.738 1.00 1.12 S ATOM 0 H CYS A 57 0.432 -1.211 10.255 1.00 1.17 H new ATOM 0 HA CYS A 57 -2.007 -1.755 11.793 1.00 1.07 H new ATOM 0 HB2 CYS A 57 -0.956 -3.658 9.645 1.00 1.02 H new ATOM 0 HB3 CYS A 57 -2.471 -3.773 10.520 1.00 1.02 H new ATOM 0 HG CYS A 57 -3.564 -2.901 8.251 1.00 1.12 H new ATOM 880 N ARG A 58 1.029 -3.111 11.641 1.00 1.21 N ATOM 881 CA ARG A 58 2.098 -3.827 12.351 1.00 1.16 C ATOM 882 C ARG A 58 2.045 -5.349 12.161 1.00 1.14 C ATOM 883 O ARG A 58 3.030 -6.040 12.440 1.00 1.73 O ATOM 884 CB ARG A 58 2.145 -3.437 13.837 1.00 1.31 C ATOM 885 CG ARG A 58 3.582 -3.464 14.367 1.00 1.49 C ATOM 886 CD ARG A 58 3.579 -3.240 15.881 1.00 1.78 C ATOM 887 NE ARG A 58 4.923 -2.922 16.385 1.00 2.48 N ATOM 888 CZ ARG A 58 5.252 -2.818 17.679 1.00 3.15 C ATOM 889 NH1 ARG A 58 6.480 -2.432 18.028 1.00 4.01 N ATOM 890 NH2 ARG A 58 4.350 -3.095 18.621 1.00 3.45 N ATOM 0 H ARG A 58 1.358 -2.703 10.766 1.00 1.21 H new ATOM 0 HA ARG A 58 3.033 -3.507 11.891 1.00 1.16 H new ATOM 0 HB2 ARG A 58 1.724 -2.440 13.968 1.00 1.31 H new ATOM 0 HB3 ARG A 58 1.527 -4.123 14.416 1.00 1.31 H new ATOM 0 HG2 ARG A 58 4.048 -4.421 14.132 1.00 1.49 H new ATOM 0 HG3 ARG A 58 4.175 -2.692 13.877 1.00 1.49 H new ATOM 0 HD2 ARG A 58 2.896 -2.427 16.128 1.00 1.78 H new ATOM 0 HD3 ARG A 58 3.205 -4.134 16.381 1.00 1.78 H new ATOM 0 HE ARG A 58 5.661 -2.769 15.697 1.00 2.48 H new ATOM 0 HH11 ARG A 58 7.170 -2.215 17.309 1.00 4.01 H new ATOM 0 HH12 ARG A 58 6.729 -2.353 19.014 1.00 4.01 H new ATOM 0 HH21 ARG A 58 3.409 -3.386 18.356 1.00 3.45 H new ATOM 0 HH22 ARG A 58 4.601 -3.016 19.606 1.00 3.45 H new ATOM 904 N VAL A 59 0.924 -5.871 11.662 1.00 0.84 N ATOM 905 CA VAL A 59 0.805 -7.204 11.097 1.00 0.72 C ATOM 906 C VAL A 59 1.967 -7.451 10.135 1.00 0.71 C ATOM 907 O VAL A 59 2.398 -6.539 9.424 1.00 0.81 O ATOM 908 CB VAL A 59 -0.547 -7.310 10.375 1.00 0.74 C ATOM 909 CG1 VAL A 59 -1.716 -7.089 11.344 1.00 2.47 C ATOM 910 CG2 VAL A 59 -0.622 -6.311 9.223 1.00 2.42 C ATOM 0 H VAL A 59 0.045 -5.353 11.642 1.00 0.84 H new ATOM 0 HA VAL A 59 0.847 -7.961 11.880 1.00 0.72 H new ATOM 0 HB VAL A 59 -0.627 -8.319 9.971 1.00 0.74 H new ATOM 0 HG11 VAL A 59 -2.658 -7.170 10.802 1.00 2.47 H new ATOM 0 HG12 VAL A 59 -1.684 -7.843 12.131 1.00 2.47 H new ATOM 0 HG13 VAL A 59 -1.638 -6.097 11.788 1.00 2.47 H new ATOM 0 HG21 VAL A 59 -1.587 -6.402 8.725 1.00 2.42 H new ATOM 0 HG22 VAL A 59 -0.508 -5.299 9.611 1.00 2.42 H new ATOM 0 HG23 VAL A 59 0.176 -6.518 8.510 1.00 2.42 H new ATOM 920 N ASP A 60 2.496 -8.671 10.139 1.00 0.66 N ATOM 921 CA ASP A 60 3.570 -9.048 9.236 1.00 0.67 C ATOM 922 C ASP A 60 2.960 -9.444 7.888 1.00 0.70 C ATOM 923 O ASP A 60 1.804 -9.866 7.836 1.00 0.77 O ATOM 924 CB ASP A 60 4.390 -10.166 9.889 1.00 0.91 C ATOM 925 CG ASP A 60 5.791 -10.245 9.294 1.00 1.21 C ATOM 926 OD1 ASP A 60 5.878 -10.525 8.085 1.00 1.30 O ATOM 927 OD2 ASP A 60 6.777 -10.018 10.039 1.00 2.59 O ATOM 0 H ASP A 60 2.193 -9.418 10.764 1.00 0.66 H new ATOM 0 HA ASP A 60 4.254 -8.221 9.046 1.00 0.67 H new ATOM 0 HB2 ASP A 60 4.458 -9.991 10.963 1.00 0.91 H new ATOM 0 HB3 ASP A 60 3.881 -11.120 9.754 1.00 0.91 H new ATOM 932 N ILE A 61 3.705 -9.263 6.798 1.00 0.69 N ATOM 933 CA ILE A 61 3.260 -9.535 5.438 1.00 0.74 C ATOM 934 C ILE A 61 4.145 -10.548 4.713 1.00 0.85 C ATOM 935 O ILE A 61 3.746 -11.062 3.671 1.00 0.98 O ATOM 936 CB ILE A 61 3.174 -8.233 4.643 1.00 0.69 C ATOM 937 CG1 ILE A 61 4.547 -7.575 4.477 1.00 0.66 C ATOM 938 CG2 ILE A 61 2.219 -7.252 5.329 1.00 0.60 C ATOM 939 CD1 ILE A 61 4.487 -6.466 3.445 1.00 0.71 C ATOM 0 H ILE A 61 4.662 -8.913 6.842 1.00 0.69 H new ATOM 0 HA ILE A 61 2.270 -9.984 5.511 1.00 0.74 H new ATOM 0 HB ILE A 61 2.795 -8.484 3.652 1.00 0.69 H new ATOM 0 HG12 ILE A 61 4.881 -7.172 5.433 1.00 0.66 H new ATOM 0 HG13 ILE A 61 5.280 -8.322 4.173 1.00 0.66 H new ATOM 0 HG21 ILE A 61 2.168 -6.329 4.751 1.00 0.60 H new ATOM 0 HG22 ILE A 61 1.225 -7.696 5.392 1.00 0.60 H new ATOM 0 HG23 ILE A 61 2.583 -7.032 6.333 1.00 0.60 H new ATOM 0 HD11 ILE A 61 5.472 -6.011 3.342 1.00 0.71 H new ATOM 0 HD12 ILE A 61 4.175 -6.878 2.485 1.00 0.71 H new ATOM 0 HD13 ILE A 61 3.770 -5.710 3.765 1.00 0.71 H new ATOM 951 N GLU A 62 5.347 -10.810 5.225 1.00 0.83 N ATOM 952 CA GLU A 62 6.201 -11.882 4.732 1.00 0.99 C ATOM 953 C GLU A 62 5.432 -13.201 4.802 1.00 1.27 C ATOM 954 O GLU A 62 5.087 -13.674 5.883 1.00 2.20 O ATOM 955 CB GLU A 62 7.486 -11.926 5.568 1.00 0.93 C ATOM 956 CG GLU A 62 8.433 -13.097 5.265 1.00 1.51 C ATOM 957 CD GLU A 62 8.658 -14.009 6.480 1.00 2.52 C ATOM 958 OE1 GLU A 62 9.003 -13.465 7.560 1.00 3.27 O ATOM 959 OE2 GLU A 62 8.538 -15.240 6.301 1.00 3.50 O ATOM 0 H GLU A 62 5.754 -10.281 5.996 1.00 0.83 H new ATOM 0 HA GLU A 62 6.482 -11.708 3.693 1.00 0.99 H new ATOM 0 HB2 GLU A 62 8.030 -10.993 5.416 1.00 0.93 H new ATOM 0 HB3 GLU A 62 7.212 -11.967 6.622 1.00 0.93 H new ATOM 0 HG2 GLU A 62 8.024 -13.687 4.445 1.00 1.51 H new ATOM 0 HG3 GLU A 62 9.393 -12.705 4.928 1.00 1.51 H new