USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 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 -164:sc= -11.4! USER MOD Set 1.2: A 37 HIS : no HE2:sc= -0.125 K(o=-21,f=-25) USER MOD Set 1.3: A 54 CYS SG : rot -121:sc= 0.103 USER MOD Set 1.4: A 57 CYS SG : rot -112:sc= -9.9! USER MOD Set 2.1: A 17 CYS SG : rot -158:sc= -0.775! USER MOD Set 2.2: A 20 CYS SG : rot -31:sc= -3.41! USER MOD Set 2.3: A 40 HIS : no HE2:sc= 0.022 K(o=-4.7,f=-9.4) USER MOD Set 2.4: A 43 CYS SG : rot -90:sc= -0.529 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.126 X(o=-0.13,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.0808 K(o=-0.081,f=-1.5) USER MOD Single : A 50 THR OG1 : rot 92:sc= 0.772 USER MOD Single : A 51 ASN : amide:sc= 0.139 X(o=0.14,f=-0.01) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 148:sc= 1.25 (180deg=-0.207) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.849 4.997 -3.510 1.00 1.09 N ATOM 201 CA GLU A 15 -8.610 4.260 -3.697 1.00 0.99 C ATOM 202 C GLU A 15 -7.414 5.211 -3.577 1.00 0.91 C ATOM 203 O GLU A 15 -7.121 6.009 -4.465 1.00 0.96 O ATOM 204 CB GLU A 15 -8.656 3.473 -5.019 1.00 1.02 C ATOM 205 CG GLU A 15 -9.143 4.288 -6.224 1.00 1.83 C ATOM 206 CD GLU A 15 -8.850 3.572 -7.546 1.00 2.31 C ATOM 207 OE1 GLU A 15 -9.038 2.335 -7.582 1.00 2.26 O ATOM 208 OE2 GLU A 15 -8.429 4.269 -8.496 1.00 3.47 O ATOM 0 HA GLU A 15 -8.487 3.516 -2.910 1.00 0.99 H new ATOM 0 HB2 GLU A 15 -7.659 3.089 -5.234 1.00 1.02 H new ATOM 0 HB3 GLU A 15 -9.309 2.610 -4.892 1.00 1.02 H new ATOM 0 HG2 GLU A 15 -10.215 4.464 -6.135 1.00 1.83 H new ATOM 0 HG3 GLU A 15 -8.658 5.264 -6.223 1.00 1.83 H new ATOM 215 N LYS A 16 -6.697 5.133 -2.453 1.00 0.88 N ATOM 216 CA LYS A 16 -5.495 5.928 -2.231 1.00 0.85 C ATOM 217 C LYS A 16 -4.439 5.103 -1.498 1.00 0.78 C ATOM 218 O LYS A 16 -4.745 4.386 -0.548 1.00 0.90 O ATOM 219 CB LYS A 16 -5.823 7.250 -1.513 1.00 1.04 C ATOM 220 CG LYS A 16 -6.823 7.078 -0.372 1.00 1.53 C ATOM 221 CD LYS A 16 -7.031 8.349 0.463 1.00 1.50 C ATOM 222 CE LYS A 16 -7.433 9.509 -0.452 1.00 1.79 C ATOM 223 NZ LYS A 16 -8.238 10.558 0.209 1.00 2.44 N ATOM 0 H LYS A 16 -6.936 4.518 -1.675 1.00 0.88 H new ATOM 0 HA LYS A 16 -5.074 6.204 -3.198 1.00 0.85 H new ATOM 0 HB2 LYS A 16 -4.902 7.681 -1.120 1.00 1.04 H new ATOM 0 HB3 LYS A 16 -6.224 7.960 -2.236 1.00 1.04 H new ATOM 0 HG2 LYS A 16 -7.782 6.764 -0.785 1.00 1.53 H new ATOM 0 HG3 LYS A 16 -6.480 6.276 0.282 1.00 1.53 H new ATOM 0 HD2 LYS A 16 -7.804 8.180 1.213 1.00 1.50 H new ATOM 0 HD3 LYS A 16 -6.115 8.597 0.999 1.00 1.50 H new ATOM 0 HE2 LYS A 16 -6.530 9.964 -0.860 1.00 1.79 H new ATOM 0 HE3 LYS A 16 -7.998 9.112 -1.295 1.00 1.79 H new ATOM 0 HZ1 LYS A 16 -8.467 11.304 -0.478 1.00 2.44 H new ATOM 0 HZ2 LYS A 16 -9.118 10.142 0.575 1.00 2.44 H new ATOM 0 HZ3 LYS A 16 -7.696 10.967 0.996 1.00 2.44 H new ATOM 237 N CYS A 17 -3.199 5.218 -1.970 1.00 0.67 N ATOM 238 CA CYS A 17 -1.977 4.697 -1.378 1.00 0.64 C ATOM 239 C CYS A 17 -1.840 5.313 0.012 1.00 0.69 C ATOM 240 O CYS A 17 -1.942 6.529 0.152 1.00 0.93 O ATOM 241 CB CYS A 17 -0.834 5.218 -2.266 1.00 0.55 C ATOM 242 SG CYS A 17 0.831 4.649 -1.801 1.00 0.60 S ATOM 0 H CYS A 17 -3.013 5.715 -2.841 1.00 0.67 H new ATOM 0 HA CYS A 17 -1.970 3.609 -1.305 1.00 0.64 H new ATOM 0 HB2 CYS A 17 -1.029 4.917 -3.295 1.00 0.55 H new ATOM 0 HB3 CYS A 17 -0.847 6.308 -2.245 1.00 0.55 H new ATOM 0 HG CYS A 17 1.719 5.475 -2.271 1.00 0.60 H new ATOM 247 N THR A 18 -1.560 4.502 1.034 1.00 0.60 N ATOM 248 CA THR A 18 -1.370 5.027 2.380 1.00 0.66 C ATOM 249 C THR A 18 0.085 5.447 2.612 1.00 0.61 C ATOM 250 O THR A 18 0.373 6.208 3.527 1.00 0.66 O ATOM 251 CB THR A 18 -1.878 4.018 3.416 1.00 0.76 C ATOM 252 OG1 THR A 18 -2.338 4.692 4.564 1.00 0.92 O ATOM 253 CG2 THR A 18 -0.802 3.018 3.827 1.00 0.72 C ATOM 0 H THR A 18 -1.461 3.490 0.953 1.00 0.60 H new ATOM 0 HA THR A 18 -1.964 5.933 2.497 1.00 0.66 H new ATOM 0 HB THR A 18 -2.693 3.466 2.947 1.00 0.76 H new ATOM 0 HG1 THR A 18 -2.662 4.039 5.219 1.00 0.92 H new ATOM 0 HG21 THR A 18 -1.211 2.325 4.562 1.00 0.72 H new ATOM 0 HG22 THR A 18 -0.468 2.462 2.951 1.00 0.72 H new ATOM 0 HG23 THR A 18 0.043 3.551 4.262 1.00 0.72 H new ATOM 261 N ILE A 19 1.027 4.938 1.815 1.00 0.55 N ATOM 262 CA ILE A 19 2.439 5.189 2.029 1.00 0.57 C ATOM 263 C ILE A 19 2.775 6.602 1.557 1.00 0.58 C ATOM 264 O ILE A 19 3.371 7.374 2.300 1.00 0.71 O ATOM 265 CB ILE A 19 3.236 4.101 1.304 1.00 0.50 C ATOM 266 CG1 ILE A 19 3.100 2.774 2.068 1.00 0.57 C ATOM 267 CG2 ILE A 19 4.710 4.488 1.205 1.00 0.52 C ATOM 268 CD1 ILE A 19 3.202 1.592 1.110 1.00 0.56 C ATOM 0 H ILE A 19 0.826 4.345 1.010 1.00 0.55 H new ATOM 0 HA ILE A 19 2.704 5.142 3.085 1.00 0.57 H new ATOM 0 HB ILE A 19 2.839 3.989 0.295 1.00 0.50 H new ATOM 0 HG12 ILE A 19 3.880 2.703 2.826 1.00 0.57 H new ATOM 0 HG13 ILE A 19 2.144 2.745 2.590 1.00 0.57 H new ATOM 0 HG21 ILE A 19 5.259 3.702 0.687 1.00 0.52 H new ATOM 0 HG22 ILE A 19 4.805 5.422 0.651 1.00 0.52 H new ATOM 0 HG23 ILE A 19 5.120 4.617 2.207 1.00 0.52 H new ATOM 0 HD11 ILE A 19 3.104 0.661 1.669 1.00 0.56 H new ATOM 0 HD12 ILE A 19 2.406 1.656 0.368 1.00 0.56 H new ATOM 0 HD13 ILE A 19 4.169 1.613 0.608 1.00 0.56 H new ATOM 280 N CYS A 20 2.404 6.937 0.316 1.00 0.52 N ATOM 281 CA CYS A 20 2.631 8.268 -0.231 1.00 0.59 C ATOM 282 C CYS A 20 1.418 9.174 0.019 1.00 0.56 C ATOM 283 O CYS A 20 1.442 10.330 -0.393 1.00 0.60 O ATOM 284 CB CYS A 20 2.917 8.151 -1.735 1.00 0.76 C ATOM 285 SG CYS A 20 1.579 7.298 -2.617 1.00 1.34 S ATOM 0 H CYS A 20 1.942 6.295 -0.328 1.00 0.52 H new ATOM 0 HA CYS A 20 3.489 8.719 0.267 1.00 0.59 H new ATOM 0 HB2 CYS A 20 3.052 9.147 -2.157 1.00 0.76 H new ATOM 0 HB3 CYS A 20 3.852 7.611 -1.885 1.00 0.76 H new ATOM 0 HG CYS A 20 1.026 6.426 -1.828 1.00 1.34 H new ATOM 290 N LEU A 21 0.365 8.662 0.675 1.00 0.58 N ATOM 291 CA LEU A 21 -0.893 9.365 0.924 1.00 0.63 C ATOM 292 C LEU A 21 -1.362 10.127 -0.315 1.00 0.63 C ATOM 293 O LEU A 21 -1.747 11.292 -0.244 1.00 0.78 O ATOM 294 CB LEU A 21 -0.786 10.234 2.187 1.00 0.76 C ATOM 295 CG LEU A 21 -0.577 9.377 3.446 1.00 0.89 C ATOM 296 CD1 LEU A 21 -0.179 10.258 4.626 1.00 1.09 C ATOM 297 CD2 LEU A 21 -1.848 8.609 3.831 1.00 0.97 C ATOM 0 H LEU A 21 0.371 7.716 1.057 1.00 0.58 H new ATOM 0 HA LEU A 21 -1.675 8.633 1.124 1.00 0.63 H new ATOM 0 HB2 LEU A 21 0.044 10.933 2.080 1.00 0.76 H new ATOM 0 HB3 LEU A 21 -1.692 10.830 2.298 1.00 0.76 H new ATOM 0 HG LEU A 21 0.214 8.664 3.215 1.00 0.89 H new ATOM 0 HD11 LEU A 21 -0.034 9.638 5.511 1.00 1.09 H new ATOM 0 HD12 LEU A 21 0.749 10.780 4.393 1.00 1.09 H new ATOM 0 HD13 LEU A 21 -0.967 10.986 4.818 1.00 1.09 H new ATOM 0 HD21 LEU A 21 -1.658 8.016 4.726 1.00 0.97 H new ATOM 0 HD22 LEU A 21 -2.654 9.315 4.029 1.00 0.97 H new ATOM 0 HD23 LEU A 21 -2.136 7.949 3.013 1.00 0.97 H new ATOM 309 N SER A 22 -1.386 9.426 -1.449 1.00 0.62 N ATOM 310 CA SER A 22 -1.830 9.953 -2.725 1.00 0.66 C ATOM 311 C SER A 22 -2.834 8.975 -3.301 1.00 0.61 C ATOM 312 O SER A 22 -2.718 7.767 -3.111 1.00 0.60 O ATOM 313 CB SER A 22 -0.643 10.123 -3.678 1.00 0.73 C ATOM 314 OG SER A 22 -1.074 10.601 -4.941 1.00 1.91 O ATOM 0 H SER A 22 -1.088 8.452 -1.499 1.00 0.62 H new ATOM 0 HA SER A 22 -2.287 10.933 -2.591 1.00 0.66 H new ATOM 0 HB2 SER A 22 0.077 10.819 -3.248 1.00 0.73 H new ATOM 0 HB3 SER A 22 -0.131 9.169 -3.801 1.00 0.73 H new ATOM 0 HG SER A 22 -0.300 10.704 -5.533 1.00 1.91 H new ATOM 320 N ILE A 23 -3.817 9.494 -4.024 1.00 0.63 N ATOM 321 CA ILE A 23 -4.803 8.729 -4.727 1.00 0.64 C ATOM 322 C ILE A 23 -4.085 7.959 -5.825 1.00 0.60 C ATOM 323 O ILE A 23 -2.976 8.313 -6.239 1.00 0.60 O ATOM 324 CB ILE A 23 -5.842 9.721 -5.266 1.00 0.73 C ATOM 325 CG1 ILE A 23 -6.695 10.241 -4.105 1.00 0.83 C ATOM 326 CG2 ILE A 23 -6.786 9.100 -6.299 1.00 0.77 C ATOM 327 CD1 ILE A 23 -5.969 10.969 -2.978 1.00 2.51 C ATOM 0 H ILE A 23 -3.943 10.500 -4.133 1.00 0.63 H new ATOM 0 HA ILE A 23 -5.323 8.004 -4.101 1.00 0.64 H new ATOM 0 HB ILE A 23 -5.285 10.521 -5.754 1.00 0.73 H new ATOM 0 HG12 ILE A 23 -7.447 10.916 -4.514 1.00 0.83 H new ATOM 0 HG13 ILE A 23 -7.228 9.395 -3.672 1.00 0.83 H new ATOM 0 HG21 ILE A 23 -7.497 9.852 -6.641 1.00 0.77 H new ATOM 0 HG22 ILE A 23 -6.207 8.735 -7.148 1.00 0.77 H new ATOM 0 HG23 ILE A 23 -7.327 8.270 -5.845 1.00 0.77 H new ATOM 0 HD11 ILE A 23 -6.690 11.283 -2.224 1.00 2.51 H new ATOM 0 HD12 ILE A 23 -5.238 10.300 -2.525 1.00 2.51 H new ATOM 0 HD13 ILE A 23 -5.460 11.845 -3.380 1.00 2.51 H new ATOM 339 N LEU A 24 -4.736 6.880 -6.232 1.00 0.61 N ATOM 340 CA LEU A 24 -4.297 5.961 -7.263 1.00 0.60 C ATOM 341 C LEU A 24 -5.037 6.298 -8.560 1.00 0.67 C ATOM 342 O LEU A 24 -5.438 7.436 -8.768 1.00 0.78 O ATOM 343 CB LEU A 24 -4.617 4.553 -6.747 1.00 0.59 C ATOM 344 CG LEU A 24 -3.920 4.276 -5.408 1.00 0.57 C ATOM 345 CD1 LEU A 24 -4.579 3.081 -4.754 1.00 0.68 C ATOM 346 CD2 LEU A 24 -2.443 3.987 -5.617 1.00 0.56 C ATOM 0 H LEU A 24 -5.633 6.610 -5.828 1.00 0.61 H new ATOM 0 HA LEU A 24 -3.231 6.030 -7.478 1.00 0.60 H new ATOM 0 HB2 LEU A 24 -5.695 4.444 -6.627 1.00 0.59 H new ATOM 0 HB3 LEU A 24 -4.302 3.814 -7.483 1.00 0.59 H new ATOM 0 HG LEU A 24 -4.011 5.156 -4.772 1.00 0.57 H new ATOM 0 HD11 LEU A 24 -4.093 2.874 -3.801 1.00 0.68 H new ATOM 0 HD12 LEU A 24 -5.634 3.295 -4.584 1.00 0.68 H new ATOM 0 HD13 LEU A 24 -4.486 2.212 -5.406 1.00 0.68 H new ATOM 0 HD21 LEU A 24 -1.970 3.794 -4.654 1.00 0.56 H new ATOM 0 HD22 LEU A 24 -2.330 3.113 -6.258 1.00 0.56 H new ATOM 0 HD23 LEU A 24 -1.967 4.847 -6.089 1.00 0.56 H new ATOM 358 N GLU A 25 -5.236 5.323 -9.438 1.00 0.69 N ATOM 359 CA GLU A 25 -6.190 5.415 -10.527 1.00 0.76 C ATOM 360 C GLU A 25 -6.569 4.011 -11.003 1.00 0.83 C ATOM 361 O GLU A 25 -5.972 3.016 -10.580 1.00 0.88 O ATOM 362 CB GLU A 25 -5.628 6.262 -11.678 1.00 0.77 C ATOM 363 CG GLU A 25 -4.431 5.645 -12.417 1.00 0.83 C ATOM 364 CD GLU A 25 -4.030 6.478 -13.642 1.00 0.95 C ATOM 365 OE1 GLU A 25 -3.705 5.862 -14.683 1.00 1.75 O ATOM 366 OE2 GLU A 25 -4.063 7.725 -13.539 1.00 1.58 O ATOM 0 H GLU A 25 -4.731 4.437 -9.410 1.00 0.69 H new ATOM 0 HA GLU A 25 -7.090 5.913 -10.167 1.00 0.76 H new ATOM 0 HB2 GLU A 25 -6.426 6.443 -12.398 1.00 0.77 H new ATOM 0 HB3 GLU A 25 -5.330 7.233 -11.282 1.00 0.77 H new ATOM 0 HG2 GLU A 25 -3.583 5.568 -11.736 1.00 0.83 H new ATOM 0 HG3 GLU A 25 -4.680 4.632 -12.732 1.00 0.83 H new ATOM 373 N GLU A 26 -7.529 3.933 -11.928 1.00 0.93 N ATOM 374 CA GLU A 26 -7.985 2.677 -12.497 1.00 1.01 C ATOM 375 C GLU A 26 -6.853 2.019 -13.288 1.00 0.96 C ATOM 376 O GLU A 26 -6.565 2.406 -14.417 1.00 1.15 O ATOM 377 CB GLU A 26 -9.219 2.931 -13.378 1.00 1.30 C ATOM 378 CG GLU A 26 -9.760 1.624 -13.979 1.00 1.43 C ATOM 379 CD GLU A 26 -11.073 1.823 -14.744 1.00 2.37 C ATOM 380 OE1 GLU A 26 -11.199 2.859 -15.436 1.00 3.71 O ATOM 381 OE2 GLU A 26 -11.934 0.921 -14.642 1.00 2.60 O ATOM 0 H GLU A 26 -8.011 4.751 -12.301 1.00 0.93 H new ATOM 0 HA GLU A 26 -8.272 1.992 -11.699 1.00 1.01 H new ATOM 0 HB2 GLU A 26 -9.998 3.410 -12.785 1.00 1.30 H new ATOM 0 HB3 GLU A 26 -8.959 3.621 -14.180 1.00 1.30 H new ATOM 0 HG2 GLU A 26 -9.013 1.202 -14.651 1.00 1.43 H new ATOM 0 HG3 GLU A 26 -9.916 0.899 -13.180 1.00 1.43 H new ATOM 388 N GLY A 27 -6.219 1.001 -12.700 1.00 0.98 N ATOM 389 CA GLY A 27 -5.153 0.256 -13.356 1.00 1.16 C ATOM 390 C GLY A 27 -3.767 0.767 -12.969 1.00 1.07 C ATOM 391 O GLY A 27 -2.789 0.430 -13.631 1.00 1.29 O ATOM 0 H GLY A 27 -6.433 0.674 -11.758 1.00 0.98 H new ATOM 0 HA2 GLY A 27 -5.235 -0.799 -13.094 1.00 1.16 H new ATOM 0 HA3 GLY A 27 -5.275 0.326 -14.437 1.00 1.16 H new ATOM 395 N GLU A 28 -3.673 1.549 -11.893 1.00 0.97 N ATOM 396 CA GLU A 28 -2.418 1.953 -11.287 1.00 1.00 C ATOM 397 C GLU A 28 -1.643 0.718 -10.834 1.00 0.83 C ATOM 398 O GLU A 28 -2.210 -0.351 -10.597 1.00 0.76 O ATOM 399 CB GLU A 28 -2.763 2.866 -10.106 1.00 1.08 C ATOM 400 CG GLU A 28 -1.605 3.399 -9.263 1.00 1.82 C ATOM 401 CD GLU A 28 -0.542 4.122 -10.077 1.00 1.40 C ATOM 402 OE1 GLU A 28 0.617 3.663 -10.006 1.00 2.80 O ATOM 403 OE2 GLU A 28 -0.867 5.164 -10.674 1.00 2.06 O ATOM 0 H GLU A 28 -4.491 1.924 -11.412 1.00 0.97 H new ATOM 0 HA GLU A 28 -1.784 2.488 -11.994 1.00 1.00 H new ATOM 0 HB2 GLU A 28 -3.318 3.720 -10.493 1.00 1.08 H new ATOM 0 HB3 GLU A 28 -3.437 2.321 -9.445 1.00 1.08 H new ATOM 0 HG2 GLU A 28 -1.999 4.080 -8.509 1.00 1.82 H new ATOM 0 HG3 GLU A 28 -1.141 2.568 -8.731 1.00 1.82 H new ATOM 410 N ASP A 29 -0.335 0.874 -10.670 1.00 0.86 N ATOM 411 CA ASP A 29 0.512 -0.211 -10.213 1.00 0.68 C ATOM 412 C ASP A 29 0.280 -0.357 -8.717 1.00 0.59 C ATOM 413 O ASP A 29 0.720 0.477 -7.926 1.00 0.70 O ATOM 414 CB ASP A 29 1.988 0.098 -10.454 1.00 0.83 C ATOM 415 CG ASP A 29 2.416 0.022 -11.916 1.00 1.36 C ATOM 416 OD1 ASP A 29 3.323 0.801 -12.284 1.00 2.45 O ATOM 417 OD2 ASP A 29 1.883 -0.861 -12.622 1.00 2.21 O ATOM 0 H ASP A 29 0.160 1.748 -10.849 1.00 0.86 H new ATOM 0 HA ASP A 29 0.267 -1.123 -10.758 1.00 0.68 H new ATOM 0 HB2 ASP A 29 2.204 1.097 -10.076 1.00 0.83 H new ATOM 0 HB3 ASP A 29 2.592 -0.600 -9.874 1.00 0.83 H new ATOM 422 N VAL A 30 -0.405 -1.415 -8.301 1.00 0.51 N ATOM 423 CA VAL A 30 -0.805 -1.592 -6.919 1.00 0.54 C ATOM 424 C VAL A 30 -0.564 -3.043 -6.532 1.00 0.53 C ATOM 425 O VAL A 30 -0.519 -3.925 -7.389 1.00 0.74 O ATOM 426 CB VAL A 30 -2.262 -1.123 -6.701 1.00 0.59 C ATOM 427 CG1 VAL A 30 -2.400 0.372 -6.996 1.00 0.62 C ATOM 428 CG2 VAL A 30 -3.274 -1.889 -7.562 1.00 0.64 C ATOM 0 H VAL A 30 -0.697 -2.174 -8.917 1.00 0.51 H new ATOM 0 HA VAL A 30 -0.204 -0.967 -6.259 1.00 0.54 H new ATOM 0 HB VAL A 30 -2.487 -1.327 -5.654 1.00 0.59 H new ATOM 0 HG11 VAL A 30 -3.433 0.681 -6.836 1.00 0.62 H new ATOM 0 HG12 VAL A 30 -1.746 0.936 -6.331 1.00 0.62 H new ATOM 0 HG13 VAL A 30 -2.119 0.566 -8.031 1.00 0.62 H new ATOM 0 HG21 VAL A 30 -4.278 -1.514 -7.364 1.00 0.64 H new ATOM 0 HG22 VAL A 30 -3.036 -1.748 -8.616 1.00 0.64 H new ATOM 0 HG23 VAL A 30 -3.229 -2.951 -7.319 1.00 0.64 H new ATOM 438 N ARG A 31 -0.385 -3.306 -5.239 1.00 0.49 N ATOM 439 CA ARG A 31 -0.242 -4.649 -4.715 1.00 0.47 C ATOM 440 C ARG A 31 -1.261 -4.841 -3.607 1.00 0.50 C ATOM 441 O ARG A 31 -1.845 -3.880 -3.100 1.00 0.61 O ATOM 442 CB ARG A 31 1.161 -4.902 -4.176 1.00 0.62 C ATOM 443 CG ARG A 31 2.216 -4.715 -5.263 1.00 0.87 C ATOM 444 CD ARG A 31 3.524 -5.361 -4.810 1.00 1.83 C ATOM 445 NE ARG A 31 3.554 -6.804 -5.094 1.00 1.51 N ATOM 446 CZ ARG A 31 4.589 -7.620 -4.848 1.00 2.12 C ATOM 447 NH1 ARG A 31 4.519 -8.907 -5.193 1.00 2.75 N ATOM 448 NH2 ARG A 31 5.692 -7.152 -4.260 1.00 3.34 N ATOM 0 H ARG A 31 -0.336 -2.580 -4.524 1.00 0.49 H new ATOM 0 HA ARG A 31 -0.410 -5.360 -5.524 1.00 0.47 H new ATOM 0 HB2 ARG A 31 1.363 -4.221 -3.349 1.00 0.62 H new ATOM 0 HB3 ARG A 31 1.222 -5.915 -3.777 1.00 0.62 H new ATOM 0 HG2 ARG A 31 1.878 -5.166 -6.196 1.00 0.87 H new ATOM 0 HG3 ARG A 31 2.369 -3.654 -5.459 1.00 0.87 H new ATOM 0 HD2 ARG A 31 4.361 -4.875 -5.312 1.00 1.83 H new ATOM 0 HD3 ARG A 31 3.657 -5.199 -3.740 1.00 1.83 H new ATOM 0 HE ARG A 31 2.720 -7.217 -5.512 1.00 1.51 H new ATOM 0 HH11 ARG A 31 3.679 -9.269 -5.643 1.00 2.75 H new ATOM 0 HH12 ARG A 31 5.306 -9.529 -5.006 1.00 2.75 H new ATOM 0 HH21 ARG A 31 5.751 -6.169 -3.995 1.00 3.34 H new ATOM 0 HH22 ARG A 31 6.476 -7.778 -4.075 1.00 3.34 H new ATOM 462 N ARG A 32 -1.412 -6.094 -3.192 1.00 0.58 N ATOM 463 CA ARG A 32 -2.248 -6.491 -2.082 1.00 0.66 C ATOM 464 C ARG A 32 -1.320 -7.010 -0.995 1.00 0.57 C ATOM 465 O ARG A 32 -0.298 -7.613 -1.305 1.00 0.81 O ATOM 466 CB ARG A 32 -3.220 -7.575 -2.579 1.00 0.94 C ATOM 467 CG ARG A 32 -3.960 -8.305 -1.451 1.00 1.70 C ATOM 468 CD ARG A 32 -4.842 -7.339 -0.661 1.00 0.76 C ATOM 469 NE ARG A 32 -6.159 -7.173 -1.303 1.00 1.22 N ATOM 470 CZ ARG A 32 -7.004 -6.154 -1.093 1.00 1.96 C ATOM 471 NH1 ARG A 32 -8.243 -6.186 -1.581 1.00 2.41 N ATOM 472 NH2 ARG A 32 -6.606 -5.111 -0.380 1.00 3.37 N ATOM 0 H ARG A 32 -0.938 -6.880 -3.637 1.00 0.58 H new ATOM 0 HA ARG A 32 -2.841 -5.669 -1.681 1.00 0.66 H new ATOM 0 HB2 ARG A 32 -3.952 -7.117 -3.244 1.00 0.94 H new ATOM 0 HB3 ARG A 32 -2.665 -8.305 -3.169 1.00 0.94 H new ATOM 0 HG2 ARG A 32 -4.573 -9.103 -1.870 1.00 1.70 H new ATOM 0 HG3 ARG A 32 -3.239 -8.775 -0.782 1.00 1.70 H new ATOM 0 HD2 ARG A 32 -4.974 -7.711 0.355 1.00 0.76 H new ATOM 0 HD3 ARG A 32 -4.347 -6.371 -0.584 1.00 0.76 H new ATOM 0 HE ARG A 32 -6.452 -7.894 -1.962 1.00 1.22 H new ATOM 0 HH11 ARG A 32 -8.558 -6.992 -2.121 1.00 2.41 H new ATOM 0 HH12 ARG A 32 -8.877 -5.405 -1.415 1.00 2.41 H new ATOM 0 HH21 ARG A 32 -5.662 -5.087 0.005 1.00 3.37 H new ATOM 0 HH22 ARG A 32 -7.244 -4.332 -0.216 1.00 3.37 H new ATOM 486 N LEU A 33 -1.693 -6.796 0.266 1.00 0.52 N ATOM 487 CA LEU A 33 -1.010 -7.307 1.434 1.00 0.46 C ATOM 488 C LEU A 33 -2.053 -8.006 2.301 1.00 0.49 C ATOM 489 O LEU A 33 -3.244 -7.722 2.154 1.00 0.55 O ATOM 490 CB LEU A 33 -0.263 -6.174 2.168 1.00 0.41 C ATOM 491 CG LEU A 33 -0.878 -4.778 1.996 1.00 0.49 C ATOM 492 CD1 LEU A 33 -0.546 -3.937 3.228 1.00 0.60 C ATOM 493 CD2 LEU A 33 -0.309 -4.048 0.772 1.00 0.71 C ATOM 0 H LEU A 33 -2.514 -6.238 0.502 1.00 0.52 H new ATOM 0 HA LEU A 33 -0.240 -8.029 1.163 1.00 0.46 H new ATOM 0 HB2 LEU A 33 -0.227 -6.411 3.231 1.00 0.41 H new ATOM 0 HB3 LEU A 33 0.767 -6.148 1.813 1.00 0.41 H new ATOM 0 HG LEU A 33 -1.953 -4.905 1.865 1.00 0.49 H new ATOM 0 HD11 LEU A 33 -0.978 -2.942 3.117 1.00 0.60 H new ATOM 0 HD12 LEU A 33 -0.959 -4.415 4.117 1.00 0.60 H new ATOM 0 HD13 LEU A 33 0.536 -3.853 3.330 1.00 0.60 H new ATOM 0 HD21 LEU A 33 -0.771 -3.064 0.688 1.00 0.71 H new ATOM 0 HD22 LEU A 33 0.769 -3.934 0.885 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -0.520 -4.627 -0.127 1.00 0.71 H new ATOM 505 N PRO A 34 -1.633 -8.926 3.184 1.00 0.49 N ATOM 506 CA PRO A 34 -2.548 -9.831 3.873 1.00 0.59 C ATOM 507 C PRO A 34 -3.528 -9.068 4.762 1.00 0.63 C ATOM 508 O PRO A 34 -4.659 -9.500 4.955 1.00 0.74 O ATOM 509 CB PRO A 34 -1.667 -10.815 4.648 1.00 0.65 C ATOM 510 CG PRO A 34 -0.319 -10.110 4.781 1.00 0.56 C ATOM 511 CD PRO A 34 -0.254 -9.149 3.596 1.00 0.47 C ATOM 0 HA PRO A 34 -3.185 -10.373 3.173 1.00 0.59 H new ATOM 0 HB2 PRO A 34 -2.093 -11.042 5.625 1.00 0.65 H new ATOM 0 HB3 PRO A 34 -1.568 -11.761 4.116 1.00 0.65 H new ATOM 0 HG2 PRO A 34 -0.246 -9.574 5.727 1.00 0.56 H new ATOM 0 HG3 PRO A 34 0.504 -10.824 4.755 1.00 0.56 H new ATOM 0 HD2 PRO A 34 0.225 -8.212 3.880 1.00 0.47 H new ATOM 0 HD3 PRO A 34 0.333 -9.573 2.781 1.00 0.47 H new ATOM 519 N CYS A 35 -3.132 -7.877 5.214 1.00 0.59 N ATOM 520 CA CYS A 35 -3.948 -6.906 5.931 1.00 0.67 C ATOM 521 C CYS A 35 -5.020 -6.257 5.017 1.00 0.83 C ATOM 522 O CYS A 35 -5.454 -5.141 5.282 1.00 1.21 O ATOM 523 CB CYS A 35 -2.933 -5.869 6.436 1.00 0.78 C ATOM 524 SG CYS A 35 -3.626 -4.610 7.537 1.00 1.47 S ATOM 0 H CYS A 35 -2.176 -7.549 5.079 1.00 0.59 H new ATOM 0 HA CYS A 35 -4.517 -7.365 6.740 1.00 0.67 H new ATOM 0 HB2 CYS A 35 -2.132 -6.390 6.960 1.00 0.78 H new ATOM 0 HB3 CYS A 35 -2.482 -5.373 5.577 1.00 0.78 H new ATOM 0 HG CYS A 35 -2.793 -3.617 7.640 1.00 1.47 H new ATOM 529 N MET A 36 -5.447 -6.904 3.920 1.00 0.82 N ATOM 530 CA MET A 36 -6.502 -6.439 3.015 1.00 0.93 C ATOM 531 C MET A 36 -6.330 -4.975 2.590 1.00 0.92 C ATOM 532 O MET A 36 -7.286 -4.314 2.182 1.00 1.23 O ATOM 533 CB MET A 36 -7.880 -6.700 3.645 1.00 1.05 C ATOM 534 CG MET A 36 -8.214 -8.196 3.742 1.00 2.30 C ATOM 535 SD MET A 36 -9.487 -8.770 2.579 1.00 3.29 S ATOM 536 CE MET A 36 -8.496 -9.152 1.115 1.00 5.47 C ATOM 0 H MET A 36 -5.050 -7.798 3.632 1.00 0.82 H new ATOM 0 HA MET A 36 -6.423 -7.014 2.092 1.00 0.93 H new ATOM 0 HB2 MET A 36 -7.908 -6.260 4.642 1.00 1.05 H new ATOM 0 HB3 MET A 36 -8.646 -6.199 3.054 1.00 1.05 H new ATOM 0 HG2 MET A 36 -7.302 -8.769 3.573 1.00 2.30 H new ATOM 0 HG3 MET A 36 -8.544 -8.415 4.757 1.00 2.30 H new ATOM 0 HE1 MET A 36 -9.147 -9.516 0.320 1.00 5.47 H new ATOM 0 HE2 MET A 36 -7.981 -8.252 0.779 1.00 5.47 H new ATOM 0 HE3 MET A 36 -7.762 -9.919 1.362 1.00 5.47 H new ATOM 546 N HIS A 37 -5.094 -4.476 2.572 1.00 0.81 N ATOM 547 CA HIS A 37 -4.803 -3.104 2.188 1.00 0.77 C ATOM 548 C HIS A 37 -4.351 -3.094 0.728 1.00 0.77 C ATOM 549 O HIS A 37 -3.919 -4.128 0.212 1.00 1.19 O ATOM 550 CB HIS A 37 -3.755 -2.506 3.144 1.00 0.75 C ATOM 551 CG HIS A 37 -4.335 -1.585 4.194 1.00 0.78 C ATOM 552 ND1 HIS A 37 -4.091 -1.629 5.572 1.00 0.81 N ATOM 553 CD2 HIS A 37 -5.161 -0.527 3.929 1.00 0.96 C ATOM 554 CE1 HIS A 37 -4.797 -0.622 6.102 1.00 1.00 C ATOM 555 NE2 HIS A 37 -5.448 0.061 5.140 1.00 1.10 N ATOM 0 H HIS A 37 -4.267 -5.017 2.825 1.00 0.81 H new ATOM 0 HA HIS A 37 -5.691 -2.477 2.268 1.00 0.77 H new ATOM 0 HB2 HIS A 37 -3.226 -3.319 3.641 1.00 0.75 H new ATOM 0 HB3 HIS A 37 -3.018 -1.956 2.560 1.00 0.75 H new ATOM 0 HD1 HIS A 37 -3.497 -2.292 6.070 1.00 0.81 H new ATOM 0 HD2 HIS A 37 -5.518 -0.214 2.959 1.00 0.96 H new ATOM 0 HE1 HIS A 37 -4.839 -0.389 7.156 1.00 1.00 H new ATOM 563 N LEU A 38 -4.503 -1.953 0.050 1.00 0.62 N ATOM 564 CA LEU A 38 -4.220 -1.786 -1.370 1.00 0.63 C ATOM 565 C LEU A 38 -3.234 -0.637 -1.470 1.00 0.58 C ATOM 566 O LEU A 38 -3.591 0.495 -1.153 1.00 0.63 O ATOM 567 CB LEU A 38 -5.528 -1.485 -2.123 1.00 0.84 C ATOM 568 CG LEU A 38 -5.351 -1.410 -3.649 1.00 0.94 C ATOM 569 CD1 LEU A 38 -6.592 -1.969 -4.351 1.00 1.51 C ATOM 570 CD2 LEU A 38 -5.169 0.028 -4.134 1.00 1.79 C ATOM 0 H LEU A 38 -4.837 -1.096 0.492 1.00 0.62 H new ATOM 0 HA LEU A 38 -3.797 -2.685 -1.819 1.00 0.63 H new ATOM 0 HB2 LEU A 38 -6.260 -2.257 -1.887 1.00 0.84 H new ATOM 0 HB3 LEU A 38 -5.935 -0.539 -1.765 1.00 0.84 H new ATOM 0 HG LEU A 38 -4.461 -1.992 -3.888 1.00 0.94 H new ATOM 0 HD11 LEU A 38 -6.456 -1.911 -5.431 1.00 1.51 H new ATOM 0 HD12 LEU A 38 -6.738 -3.009 -4.059 1.00 1.51 H new ATOM 0 HD13 LEU A 38 -7.467 -1.385 -4.064 1.00 1.51 H new ATOM 0 HD21 LEU A 38 -5.048 0.034 -5.217 1.00 1.79 H new ATOM 0 HD22 LEU A 38 -6.046 0.617 -3.864 1.00 1.79 H new ATOM 0 HD23 LEU A 38 -4.284 0.460 -3.667 1.00 1.79 H new ATOM 582 N PHE A 39 -1.986 -0.928 -1.834 1.00 0.55 N ATOM 583 CA PHE A 39 -0.890 0.037 -1.820 1.00 0.56 C ATOM 584 C PHE A 39 -0.321 0.133 -3.234 1.00 0.53 C ATOM 585 O PHE A 39 -0.628 -0.708 -4.067 1.00 0.70 O ATOM 586 CB PHE A 39 0.196 -0.425 -0.830 1.00 0.65 C ATOM 587 CG PHE A 39 -0.105 -0.356 0.663 1.00 0.73 C ATOM 588 CD1 PHE A 39 0.851 -0.861 1.560 1.00 2.24 C ATOM 589 CD2 PHE A 39 -1.287 0.209 1.182 1.00 1.80 C ATOM 590 CE1 PHE A 39 0.641 -0.812 2.947 1.00 2.39 C ATOM 591 CE2 PHE A 39 -1.523 0.221 2.567 1.00 1.78 C ATOM 592 CZ PHE A 39 -0.558 -0.282 3.452 1.00 1.05 C ATOM 0 H PHE A 39 -1.705 -1.856 -2.152 1.00 0.55 H new ATOM 0 HA PHE A 39 -1.247 1.016 -1.501 1.00 0.56 H new ATOM 0 HB2 PHE A 39 0.446 -1.458 -1.070 1.00 0.65 H new ATOM 0 HB3 PHE A 39 1.090 0.171 -1.016 1.00 0.65 H new ATOM 0 HD1 PHE A 39 1.763 -1.294 1.176 1.00 2.24 H new ATOM 0 HD2 PHE A 39 -2.017 0.636 0.510 1.00 1.80 H new ATOM 0 HE1 PHE A 39 1.398 -1.180 3.623 1.00 2.39 H new ATOM 0 HE2 PHE A 39 -2.451 0.619 2.951 1.00 1.78 H new ATOM 0 HZ PHE A 39 -0.736 -0.262 4.517 1.00 1.05 H new ATOM 602 N HIS A 40 0.519 1.128 -3.520 1.00 0.53 N ATOM 603 CA HIS A 40 1.252 1.180 -4.790 1.00 0.50 C ATOM 604 C HIS A 40 2.287 0.062 -4.854 1.00 0.47 C ATOM 605 O HIS A 40 2.728 -0.426 -3.818 1.00 0.65 O ATOM 606 CB HIS A 40 2.040 2.484 -4.886 1.00 0.59 C ATOM 607 CG HIS A 40 1.426 3.605 -5.660 1.00 0.48 C ATOM 608 ND1 HIS A 40 1.434 4.906 -5.189 1.00 0.51 N ATOM 609 CD2 HIS A 40 1.069 3.597 -6.974 1.00 0.60 C ATOM 610 CE1 HIS A 40 1.053 5.677 -6.221 1.00 0.71 C ATOM 611 NE2 HIS A 40 0.822 4.908 -7.308 1.00 0.77 N ATOM 0 H HIS A 40 0.710 1.909 -2.892 1.00 0.53 H new ATOM 0 HA HIS A 40 0.519 1.090 -5.592 1.00 0.50 H new ATOM 0 HB2 HIS A 40 2.229 2.839 -3.873 1.00 0.59 H new ATOM 0 HB3 HIS A 40 3.009 2.259 -5.331 1.00 0.59 H new ATOM 0 HD1 HIS A 40 1.679 5.217 -4.249 1.00 0.51 H new ATOM 0 HD2 HIS A 40 0.995 2.736 -7.622 1.00 0.60 H new ATOM 0 HE1 HIS A 40 0.947 6.751 -6.187 1.00 0.71 H new ATOM 619 N GLN A 41 2.773 -0.246 -6.057 1.00 0.41 N ATOM 620 CA GLN A 41 3.888 -1.154 -6.260 1.00 0.41 C ATOM 621 C GLN A 41 5.202 -0.528 -5.795 1.00 0.52 C ATOM 622 O GLN A 41 5.850 -1.084 -4.919 1.00 1.14 O ATOM 623 CB GLN A 41 3.940 -1.584 -7.729 1.00 0.51 C ATOM 624 CG GLN A 41 5.015 -2.651 -7.973 1.00 1.35 C ATOM 625 CD GLN A 41 4.553 -3.702 -8.981 1.00 1.23 C ATOM 626 OE1 GLN A 41 4.996 -3.734 -10.119 1.00 1.68 O ATOM 627 NE2 GLN A 41 3.659 -4.593 -8.570 1.00 1.72 N ATOM 0 H GLN A 41 2.395 0.136 -6.924 1.00 0.41 H new ATOM 0 HA GLN A 41 3.739 -2.046 -5.651 1.00 0.41 H new ATOM 0 HB2 GLN A 41 2.967 -1.973 -8.028 1.00 0.51 H new ATOM 0 HB3 GLN A 41 4.142 -0.715 -8.355 1.00 0.51 H new ATOM 0 HG2 GLN A 41 5.925 -2.174 -8.337 1.00 1.35 H new ATOM 0 HG3 GLN A 41 5.265 -3.137 -7.030 1.00 1.35 H new ATOM 0 HE21 GLN A 41 3.299 -4.552 -7.616 1.00 1.72 H new ATOM 0 HE22 GLN A 41 3.332 -5.319 -9.208 1.00 1.72 H new ATOM 636 N VAL A 42 5.620 0.606 -6.364 1.00 0.48 N ATOM 637 CA VAL A 42 6.911 1.195 -6.005 1.00 0.47 C ATOM 638 C VAL A 42 6.934 1.556 -4.516 1.00 0.43 C ATOM 639 O VAL A 42 7.901 1.245 -3.821 1.00 0.42 O ATOM 640 CB VAL A 42 7.235 2.391 -6.916 1.00 0.58 C ATOM 641 CG1 VAL A 42 8.565 3.051 -6.531 1.00 0.81 C ATOM 642 CG2 VAL A 42 7.346 1.919 -8.372 1.00 0.73 C ATOM 0 H VAL A 42 5.092 1.127 -7.064 1.00 0.48 H new ATOM 0 HA VAL A 42 7.700 0.461 -6.166 1.00 0.47 H new ATOM 0 HB VAL A 42 6.429 3.115 -6.799 1.00 0.58 H new ATOM 0 HG11 VAL A 42 8.760 3.892 -7.197 1.00 0.81 H new ATOM 0 HG12 VAL A 42 8.510 3.408 -5.502 1.00 0.81 H new ATOM 0 HG13 VAL A 42 9.372 2.323 -6.620 1.00 0.81 H new ATOM 0 HG21 VAL A 42 7.576 2.770 -9.014 1.00 0.73 H new ATOM 0 HG22 VAL A 42 8.140 1.177 -8.454 1.00 0.73 H new ATOM 0 HG23 VAL A 42 6.401 1.474 -8.683 1.00 0.73 H new ATOM 652 N CYS A 43 5.869 2.183 -4.007 1.00 0.44 N ATOM 653 CA CYS A 43 5.807 2.543 -2.598 1.00 0.44 C ATOM 654 C CYS A 43 5.964 1.282 -1.742 1.00 0.42 C ATOM 655 O CYS A 43 6.741 1.279 -0.789 1.00 0.42 O ATOM 656 CB CYS A 43 4.466 3.212 -2.278 1.00 0.46 C ATOM 657 SG CYS A 43 4.186 4.671 -3.328 1.00 0.51 S ATOM 0 H CYS A 43 5.047 2.448 -4.550 1.00 0.44 H new ATOM 0 HA CYS A 43 6.613 3.243 -2.377 1.00 0.44 H new ATOM 0 HB2 CYS A 43 3.657 2.496 -2.423 1.00 0.46 H new ATOM 0 HB3 CYS A 43 4.446 3.507 -1.229 1.00 0.46 H new ATOM 0 HG CYS A 43 4.669 5.726 -2.742 1.00 0.51 H new ATOM 662 N VAL A 44 5.202 0.218 -2.025 1.00 0.44 N ATOM 663 CA VAL A 44 5.234 -0.946 -1.160 1.00 0.43 C ATOM 664 C VAL A 44 6.496 -1.781 -1.350 1.00 0.40 C ATOM 665 O VAL A 44 6.822 -2.578 -0.481 1.00 0.41 O ATOM 666 CB VAL A 44 3.966 -1.782 -1.304 1.00 0.53 C ATOM 667 CG1 VAL A 44 4.041 -2.743 -2.480 1.00 0.55 C ATOM 668 CG2 VAL A 44 3.754 -2.611 -0.045 1.00 0.63 C ATOM 0 H VAL A 44 4.575 0.147 -2.826 1.00 0.44 H new ATOM 0 HA VAL A 44 5.266 -0.577 -0.135 1.00 0.43 H new ATOM 0 HB VAL A 44 3.144 -1.085 -1.468 1.00 0.53 H new ATOM 0 HG11 VAL A 44 3.116 -3.316 -2.541 1.00 0.55 H new ATOM 0 HG12 VAL A 44 4.181 -2.179 -3.402 1.00 0.55 H new ATOM 0 HG13 VAL A 44 4.881 -3.424 -2.340 1.00 0.55 H new ATOM 0 HG21 VAL A 44 2.848 -3.207 -0.150 1.00 0.63 H new ATOM 0 HG22 VAL A 44 4.608 -3.272 0.104 1.00 0.63 H new ATOM 0 HG23 VAL A 44 3.654 -1.948 0.815 1.00 0.63 H new ATOM 678 N ASP A 45 7.204 -1.630 -2.465 1.00 0.42 N ATOM 679 CA ASP A 45 8.503 -2.259 -2.650 1.00 0.46 C ATOM 680 C ASP A 45 9.435 -1.739 -1.562 1.00 0.43 C ATOM 681 O ASP A 45 9.843 -2.483 -0.673 1.00 0.44 O ATOM 682 CB ASP A 45 9.047 -1.972 -4.052 1.00 0.52 C ATOM 683 CG ASP A 45 10.480 -2.473 -4.166 1.00 1.20 C ATOM 684 OD1 ASP A 45 10.635 -3.709 -4.259 1.00 1.77 O ATOM 685 OD2 ASP A 45 11.386 -1.612 -4.132 1.00 2.64 O ATOM 0 H ASP A 45 6.894 -1.071 -3.260 1.00 0.42 H new ATOM 0 HA ASP A 45 8.419 -3.343 -2.566 1.00 0.46 H new ATOM 0 HB2 ASP A 45 8.422 -2.459 -4.800 1.00 0.52 H new ATOM 0 HB3 ASP A 45 9.010 -0.901 -4.253 1.00 0.52 H new ATOM 690 N GLN A 46 9.688 -0.432 -1.566 1.00 0.43 N ATOM 691 CA GLN A 46 10.494 0.203 -0.532 1.00 0.45 C ATOM 692 C GLN A 46 9.924 -0.030 0.862 1.00 0.45 C ATOM 693 O GLN A 46 10.680 -0.141 1.821 1.00 0.53 O ATOM 694 CB GLN A 46 10.621 1.702 -0.842 1.00 0.47 C ATOM 695 CG GLN A 46 11.760 1.983 -1.830 1.00 0.61 C ATOM 696 CD GLN A 46 13.067 2.257 -1.092 1.00 1.47 C ATOM 697 OE1 GLN A 46 13.400 1.582 -0.127 1.00 2.61 O ATOM 698 NE2 GLN A 46 13.819 3.273 -1.498 1.00 2.13 N ATOM 0 H GLN A 46 9.343 0.209 -2.280 1.00 0.43 H new ATOM 0 HA GLN A 46 11.485 -0.251 -0.536 1.00 0.45 H new ATOM 0 HB2 GLN A 46 9.682 2.069 -1.256 1.00 0.47 H new ATOM 0 HB3 GLN A 46 10.798 2.251 0.083 1.00 0.47 H new ATOM 0 HG2 GLN A 46 11.886 1.130 -2.497 1.00 0.61 H new ATOM 0 HG3 GLN A 46 11.503 2.840 -2.453 1.00 0.61 H new ATOM 0 HE21 GLN A 46 13.533 3.829 -2.303 1.00 2.13 H new ATOM 0 HE22 GLN A 46 14.683 3.497 -1.004 1.00 2.13 H new ATOM 707 N ALA A 47 8.605 -0.122 1.011 1.00 0.41 N ATOM 708 CA ALA A 47 8.021 -0.410 2.307 1.00 0.43 C ATOM 709 C ALA A 47 8.485 -1.774 2.821 1.00 0.43 C ATOM 710 O ALA A 47 9.109 -1.853 3.873 1.00 0.50 O ATOM 711 CB ALA A 47 6.504 -0.350 2.189 1.00 0.43 C ATOM 0 H ALA A 47 7.931 -0.002 0.255 1.00 0.41 H new ATOM 0 HA ALA A 47 8.352 0.335 3.031 1.00 0.43 H new ATOM 0 HB1 ALA A 47 6.055 -0.565 3.159 1.00 0.43 H new ATOM 0 HB2 ALA A 47 6.204 0.646 1.863 1.00 0.43 H new ATOM 0 HB3 ALA A 47 6.166 -1.088 1.461 1.00 0.43 H new ATOM 717 N LEU A 48 8.169 -2.841 2.087 1.00 0.38 N ATOM 718 CA LEU A 48 8.452 -4.231 2.408 1.00 0.43 C ATOM 719 C LEU A 48 9.942 -4.442 2.655 1.00 0.52 C ATOM 720 O LEU A 48 10.312 -5.043 3.662 1.00 0.60 O ATOM 721 CB LEU A 48 7.911 -5.108 1.265 1.00 0.45 C ATOM 722 CG LEU A 48 8.228 -6.604 1.431 1.00 0.72 C ATOM 723 CD1 LEU A 48 7.003 -7.458 1.091 1.00 0.95 C ATOM 724 CD2 LEU A 48 9.366 -7.027 0.497 1.00 1.15 C ATOM 0 H LEU A 48 7.678 -2.747 1.198 1.00 0.38 H new ATOM 0 HA LEU A 48 7.954 -4.517 3.334 1.00 0.43 H new ATOM 0 HB2 LEU A 48 6.831 -4.980 1.200 1.00 0.45 H new ATOM 0 HB3 LEU A 48 8.330 -4.759 0.321 1.00 0.45 H new ATOM 0 HG LEU A 48 8.519 -6.757 2.470 1.00 0.72 H new ATOM 0 HD11 LEU A 48 7.249 -8.513 1.215 1.00 0.95 H new ATOM 0 HD12 LEU A 48 6.181 -7.196 1.757 1.00 0.95 H new ATOM 0 HD13 LEU A 48 6.706 -7.274 0.059 1.00 0.95 H new ATOM 0 HD21 LEU A 48 9.572 -8.089 0.632 1.00 1.15 H new ATOM 0 HD22 LEU A 48 9.075 -6.843 -0.537 1.00 1.15 H new ATOM 0 HD23 LEU A 48 10.261 -6.451 0.730 1.00 1.15 H new ATOM 736 N ILE A 49 10.802 -3.964 1.753 1.00 0.55 N ATOM 737 CA ILE A 49 12.240 -4.105 1.941 1.00 0.67 C ATOM 738 C ILE A 49 12.687 -3.347 3.192 1.00 0.71 C ATOM 739 O ILE A 49 13.575 -3.812 3.898 1.00 0.81 O ATOM 740 CB ILE A 49 13.032 -3.702 0.682 1.00 0.72 C ATOM 741 CG1 ILE A 49 13.074 -2.193 0.423 1.00 0.71 C ATOM 742 CG2 ILE A 49 12.550 -4.487 -0.546 1.00 0.71 C ATOM 743 CD1 ILE A 49 14.381 -1.584 0.947 1.00 0.85 C ATOM 0 H ILE A 49 10.528 -3.482 0.897 1.00 0.55 H new ATOM 0 HA ILE A 49 12.463 -5.160 2.099 1.00 0.67 H new ATOM 0 HB ILE A 49 14.068 -3.977 0.879 1.00 0.72 H new ATOM 0 HG12 ILE A 49 12.981 -2.001 -0.646 1.00 0.71 H new ATOM 0 HG13 ILE A 49 12.224 -1.713 0.908 1.00 0.71 H new ATOM 0 HG21 ILE A 49 13.125 -4.183 -1.421 1.00 0.71 H new ATOM 0 HG22 ILE A 49 12.689 -5.554 -0.373 1.00 0.71 H new ATOM 0 HG23 ILE A 49 11.493 -4.281 -0.717 1.00 0.71 H new ATOM 0 HD11 ILE A 49 14.387 -0.512 0.751 1.00 0.85 H new ATOM 0 HD12 ILE A 49 14.459 -1.757 2.020 1.00 0.85 H new ATOM 0 HD13 ILE A 49 15.227 -2.050 0.442 1.00 0.85 H new ATOM 755 N THR A 50 12.080 -2.192 3.489 1.00 0.67 N ATOM 756 CA THR A 50 12.422 -1.445 4.688 1.00 0.74 C ATOM 757 C THR A 50 12.029 -2.242 5.934 1.00 0.75 C ATOM 758 O THR A 50 12.777 -2.248 6.908 1.00 0.83 O ATOM 759 CB THR A 50 11.794 -0.043 4.650 1.00 0.75 C ATOM 760 OG1 THR A 50 12.506 0.742 3.720 1.00 0.79 O ATOM 761 CG2 THR A 50 11.861 0.691 5.990 1.00 0.89 C ATOM 0 H THR A 50 11.355 -1.763 2.914 1.00 0.67 H new ATOM 0 HA THR A 50 13.501 -1.298 4.731 1.00 0.74 H new ATOM 0 HB THR A 50 10.745 -0.179 4.386 1.00 0.75 H new ATOM 0 HG1 THR A 50 12.082 0.671 2.839 1.00 0.79 H new ATOM 0 HG21 THR A 50 11.400 1.673 5.890 1.00 0.89 H new ATOM 0 HG22 THR A 50 11.329 0.115 6.747 1.00 0.89 H new ATOM 0 HG23 THR A 50 12.903 0.808 6.289 1.00 0.89 H new ATOM 769 N ASN A 51 10.854 -2.877 5.940 1.00 0.72 N ATOM 770 CA ASN A 51 10.383 -3.783 6.982 1.00 0.76 C ATOM 771 C ASN A 51 9.074 -4.406 6.492 1.00 0.62 C ATOM 772 O ASN A 51 8.185 -3.684 6.041 1.00 0.66 O ATOM 773 CB ASN A 51 10.092 -3.024 8.288 1.00 0.89 C ATOM 774 CG ASN A 51 11.049 -3.366 9.420 1.00 1.79 C ATOM 775 OD1 ASN A 51 10.780 -4.275 10.194 1.00 2.54 O ATOM 776 ND2 ASN A 51 12.138 -2.632 9.571 1.00 2.65 N ATOM 0 H ASN A 51 10.178 -2.766 5.184 1.00 0.72 H new ATOM 0 HA ASN A 51 11.149 -4.533 7.179 1.00 0.76 H new ATOM 0 HB2 ASN A 51 10.141 -1.953 8.094 1.00 0.89 H new ATOM 0 HB3 ASN A 51 9.073 -3.244 8.606 1.00 0.89 H new ATOM 0 HD21 ASN A 51 12.775 -2.818 10.346 1.00 2.65 H new ATOM 0 HD22 ASN A 51 12.341 -1.880 8.913 1.00 2.65 H new ATOM 783 N LYS A 52 8.892 -5.719 6.654 1.00 0.53 N ATOM 784 CA LYS A 52 7.664 -6.404 6.253 1.00 0.48 C ATOM 785 C LYS A 52 6.554 -6.195 7.291 1.00 0.56 C ATOM 786 O LYS A 52 6.037 -7.155 7.845 1.00 1.31 O ATOM 787 CB LYS A 52 7.955 -7.904 6.054 1.00 0.53 C ATOM 788 CG LYS A 52 9.130 -8.216 5.103 1.00 1.62 C ATOM 789 CD LYS A 52 10.291 -8.890 5.854 1.00 1.62 C ATOM 790 CE LYS A 52 11.363 -9.471 4.921 1.00 2.85 C ATOM 791 NZ LYS A 52 12.430 -8.511 4.561 1.00 4.15 N ATOM 0 H LYS A 52 9.592 -6.335 7.067 1.00 0.53 H new ATOM 0 HA LYS A 52 7.314 -5.981 5.311 1.00 0.48 H new ATOM 0 HB2 LYS A 52 8.164 -8.351 7.026 1.00 0.53 H new ATOM 0 HB3 LYS A 52 7.056 -8.386 5.669 1.00 0.53 H new ATOM 0 HG2 LYS A 52 8.787 -8.867 4.299 1.00 1.62 H new ATOM 0 HG3 LYS A 52 9.480 -7.294 4.639 1.00 1.62 H new ATOM 0 HD2 LYS A 52 10.755 -8.162 6.520 1.00 1.62 H new ATOM 0 HD3 LYS A 52 9.894 -9.688 6.481 1.00 1.62 H new ATOM 0 HE2 LYS A 52 11.816 -10.339 5.400 1.00 2.85 H new ATOM 0 HE3 LYS A 52 10.883 -9.825 4.008 1.00 2.85 H new ATOM 0 HZ1 LYS A 52 13.115 -8.974 3.931 1.00 4.15 H new ATOM 0 HZ2 LYS A 52 12.011 -7.692 4.075 1.00 4.15 H new ATOM 0 HZ3 LYS A 52 12.915 -8.191 5.424 1.00 4.15 H new ATOM 805 N LYS A 53 6.103 -4.959 7.518 1.00 0.72 N ATOM 806 CA LYS A 53 4.915 -4.706 8.332 1.00 0.75 C ATOM 807 C LYS A 53 4.069 -3.654 7.635 1.00 0.71 C ATOM 808 O LYS A 53 4.605 -2.638 7.183 1.00 0.95 O ATOM 809 CB LYS A 53 5.264 -4.342 9.793 1.00 1.06 C ATOM 810 CG LYS A 53 5.488 -2.849 10.102 1.00 2.40 C ATOM 811 CD LYS A 53 6.797 -2.319 9.510 1.00 3.38 C ATOM 812 CE LYS A 53 6.764 -0.814 9.232 1.00 4.93 C ATOM 813 NZ LYS A 53 5.999 -0.519 8.001 1.00 6.65 N ATOM 0 H LYS A 53 6.545 -4.117 7.148 1.00 0.72 H new ATOM 0 HA LYS A 53 4.331 -5.622 8.417 1.00 0.75 H new ATOM 0 HB2 LYS A 53 4.461 -4.705 10.435 1.00 1.06 H new ATOM 0 HB3 LYS A 53 6.166 -4.886 10.073 1.00 1.06 H new ATOM 0 HG2 LYS A 53 4.653 -2.270 9.707 1.00 2.40 H new ATOM 0 HG3 LYS A 53 5.495 -2.702 11.182 1.00 2.40 H new ATOM 0 HD2 LYS A 53 7.614 -2.538 10.197 1.00 3.38 H new ATOM 0 HD3 LYS A 53 7.010 -2.849 8.582 1.00 3.38 H new ATOM 0 HE2 LYS A 53 6.314 -0.294 10.078 1.00 4.93 H new ATOM 0 HE3 LYS A 53 7.782 -0.437 9.131 1.00 4.93 H new ATOM 0 HZ1 LYS A 53 5.530 0.404 8.097 1.00 6.65 H new ATOM 0 HZ2 LYS A 53 6.646 -0.496 7.187 1.00 6.65 H new ATOM 0 HZ3 LYS A 53 5.282 -1.258 7.852 1.00 6.65 H new ATOM 827 N CYS A 54 2.759 -3.874 7.556 1.00 0.56 N ATOM 828 CA CYS A 54 1.838 -2.859 7.076 1.00 0.59 C ATOM 829 C CYS A 54 1.886 -1.708 8.099 1.00 0.66 C ATOM 830 O CYS A 54 1.886 -1.974 9.300 1.00 0.68 O ATOM 831 CB CYS A 54 0.444 -3.498 6.974 1.00 0.62 C ATOM 832 SG CYS A 54 -0.812 -2.245 6.564 1.00 0.75 S ATOM 0 H CYS A 54 2.314 -4.753 7.821 1.00 0.56 H new ATOM 0 HA CYS A 54 2.094 -2.469 6.091 1.00 0.59 H new ATOM 0 HB2 CYS A 54 0.451 -4.276 6.211 1.00 0.62 H new ATOM 0 HB3 CYS A 54 0.190 -3.979 7.918 1.00 0.62 H new ATOM 0 HG CYS A 54 -1.719 -2.218 7.495 1.00 0.75 H new ATOM 837 N PRO A 55 1.965 -0.439 7.668 1.00 0.84 N ATOM 838 CA PRO A 55 2.200 0.691 8.554 1.00 1.03 C ATOM 839 C PRO A 55 1.057 0.903 9.548 1.00 1.19 C ATOM 840 O PRO A 55 1.300 1.007 10.746 1.00 2.12 O ATOM 841 CB PRO A 55 2.416 1.901 7.633 1.00 1.35 C ATOM 842 CG PRO A 55 1.729 1.503 6.327 1.00 1.34 C ATOM 843 CD PRO A 55 1.945 -0.005 6.283 1.00 1.01 C ATOM 0 HA PRO A 55 3.071 0.521 9.187 1.00 1.03 H new ATOM 0 HB2 PRO A 55 1.978 2.806 8.054 1.00 1.35 H new ATOM 0 HB3 PRO A 55 3.476 2.102 7.481 1.00 1.35 H new ATOM 0 HG2 PRO A 55 0.670 1.761 6.331 1.00 1.34 H new ATOM 0 HG3 PRO A 55 2.175 2.002 5.466 1.00 1.34 H new ATOM 0 HD2 PRO A 55 1.147 -0.499 5.729 1.00 1.01 H new ATOM 0 HD3 PRO A 55 2.881 -0.252 5.782 1.00 1.01 H new ATOM 851 N ILE A 56 -0.188 0.972 9.074 1.00 1.24 N ATOM 852 CA ILE A 56 -1.326 1.383 9.897 1.00 1.32 C ATOM 853 C ILE A 56 -2.145 0.145 10.274 1.00 1.46 C ATOM 854 O ILE A 56 -3.356 0.092 10.086 1.00 2.49 O ATOM 855 CB ILE A 56 -2.088 2.518 9.180 1.00 1.52 C ATOM 856 CG1 ILE A 56 -3.155 3.131 10.107 1.00 2.48 C ATOM 857 CG2 ILE A 56 -2.676 2.096 7.822 1.00 2.48 C ATOM 858 CD1 ILE A 56 -3.754 4.422 9.541 1.00 3.35 C ATOM 0 H ILE A 56 -0.435 0.745 8.111 1.00 1.24 H new ATOM 0 HA ILE A 56 -1.020 1.815 10.850 1.00 1.32 H new ATOM 0 HB ILE A 56 -1.354 3.290 8.948 1.00 1.52 H new ATOM 0 HG12 ILE A 56 -3.952 2.405 10.268 1.00 2.48 H new ATOM 0 HG13 ILE A 56 -2.710 3.337 11.081 1.00 2.48 H new ATOM 0 HG21 ILE A 56 -3.198 2.941 7.373 1.00 2.48 H new ATOM 0 HG22 ILE A 56 -1.871 1.774 7.161 1.00 2.48 H new ATOM 0 HG23 ILE A 56 -3.376 1.274 7.968 1.00 2.48 H new ATOM 0 HD11 ILE A 56 -4.500 4.811 10.234 1.00 3.35 H new ATOM 0 HD12 ILE A 56 -2.964 5.161 9.405 1.00 3.35 H new ATOM 0 HD13 ILE A 56 -4.225 4.214 8.580 1.00 3.35 H new ATOM 870 N CYS A 57 -1.428 -0.857 10.788 1.00 0.97 N ATOM 871 CA CYS A 57 -1.898 -2.209 11.083 1.00 0.92 C ATOM 872 C CYS A 57 -0.883 -2.854 12.032 1.00 1.00 C ATOM 873 O CYS A 57 -1.239 -3.479 13.025 1.00 1.92 O ATOM 874 CB CYS A 57 -1.864 -3.026 9.785 1.00 1.01 C ATOM 875 SG CYS A 57 -3.221 -2.597 8.663 1.00 1.23 S ATOM 0 H CYS A 57 -0.443 -0.736 11.023 1.00 0.97 H new ATOM 0 HA CYS A 57 -2.901 -2.181 11.510 1.00 0.92 H new ATOM 0 HB2 CYS A 57 -0.912 -2.861 9.280 1.00 1.01 H new ATOM 0 HB3 CYS A 57 -1.917 -4.088 10.026 1.00 1.01 H new ATOM 0 HG CYS A 57 -4.039 -3.603 8.567 1.00 1.23 H new ATOM 880 N ARG A 58 0.400 -2.750 11.666 1.00 1.03 N ATOM 881 CA ARG A 58 1.541 -3.382 12.316 1.00 1.05 C ATOM 882 C ARG A 58 1.538 -4.909 12.200 1.00 1.03 C ATOM 883 O ARG A 58 2.343 -5.564 12.859 1.00 1.48 O ATOM 884 CB ARG A 58 1.669 -2.911 13.775 1.00 1.34 C ATOM 885 CG ARG A 58 3.086 -2.388 14.030 1.00 1.75 C ATOM 886 CD ARG A 58 3.390 -2.343 15.527 1.00 2.01 C ATOM 887 NE ARG A 58 3.662 -3.692 16.043 1.00 2.04 N ATOM 888 CZ ARG A 58 4.215 -3.963 17.230 1.00 2.83 C ATOM 889 NH1 ARG A 58 4.519 -5.220 17.555 1.00 4.11 N ATOM 890 NH2 ARG A 58 4.470 -2.974 18.089 1.00 3.40 N ATOM 0 H ARG A 58 0.680 -2.189 10.861 1.00 1.03 H new ATOM 0 HA ARG A 58 2.430 -3.056 11.776 1.00 1.05 H new ATOM 0 HB2 ARG A 58 0.940 -2.127 13.979 1.00 1.34 H new ATOM 0 HB3 ARG A 58 1.448 -3.735 14.453 1.00 1.34 H new ATOM 0 HG2 ARG A 58 3.810 -3.029 13.527 1.00 1.75 H new ATOM 0 HG3 ARG A 58 3.192 -1.391 13.603 1.00 1.75 H new ATOM 0 HD2 ARG A 58 4.250 -1.698 15.709 1.00 2.01 H new ATOM 0 HD3 ARG A 58 2.546 -1.907 16.062 1.00 2.01 H new ATOM 0 HE ARG A 58 3.409 -4.483 15.450 1.00 2.04 H new ATOM 0 HH11 ARG A 58 4.330 -5.977 16.898 1.00 4.11 H new ATOM 0 HH12 ARG A 58 4.941 -5.425 18.461 1.00 4.11 H new ATOM 0 HH21 ARG A 58 4.243 -2.011 17.840 1.00 3.40 H new ATOM 0 HH22 ARG A 58 4.892 -3.181 18.994 1.00 3.40 H new ATOM 904 N VAL A 59 0.674 -5.470 11.353 1.00 0.79 N ATOM 905 CA VAL A 59 0.666 -6.887 11.026 1.00 0.77 C ATOM 906 C VAL A 59 1.804 -7.143 10.037 1.00 0.72 C ATOM 907 O VAL A 59 2.141 -6.269 9.233 1.00 0.70 O ATOM 908 CB VAL A 59 -0.707 -7.268 10.438 1.00 0.75 C ATOM 909 CG1 VAL A 59 -0.842 -8.775 10.187 1.00 1.27 C ATOM 910 CG2 VAL A 59 -1.842 -6.878 11.394 1.00 1.42 C ATOM 0 H VAL A 59 -0.050 -4.939 10.869 1.00 0.79 H new ATOM 0 HA VAL A 59 0.821 -7.504 11.911 1.00 0.77 H new ATOM 0 HB VAL A 59 -0.778 -6.728 9.494 1.00 0.75 H new ATOM 0 HG11 VAL A 59 -1.828 -8.988 9.773 1.00 1.27 H new ATOM 0 HG12 VAL A 59 -0.075 -9.097 9.482 1.00 1.27 H new ATOM 0 HG13 VAL A 59 -0.719 -9.313 11.127 1.00 1.27 H new ATOM 0 HG21 VAL A 59 -2.800 -7.158 10.955 1.00 1.42 H new ATOM 0 HG22 VAL A 59 -1.712 -7.397 12.344 1.00 1.42 H new ATOM 0 HG23 VAL A 59 -1.821 -5.801 11.563 1.00 1.42 H new ATOM 920 N ASP A 60 2.396 -8.334 10.105 1.00 0.71 N ATOM 921 CA ASP A 60 3.395 -8.801 9.153 1.00 0.63 C ATOM 922 C ASP A 60 2.750 -8.987 7.779 1.00 0.63 C ATOM 923 O ASP A 60 1.556 -9.272 7.681 1.00 0.75 O ATOM 924 CB ASP A 60 3.972 -10.126 9.664 1.00 0.70 C ATOM 925 CG ASP A 60 4.942 -10.789 8.686 1.00 0.82 C ATOM 926 OD1 ASP A 60 4.985 -12.036 8.706 1.00 2.22 O ATOM 927 OD2 ASP A 60 5.622 -10.050 7.940 1.00 1.77 O ATOM 0 H ASP A 60 2.189 -9.012 10.838 1.00 0.71 H new ATOM 0 HA ASP A 60 4.198 -8.070 9.056 1.00 0.63 H new ATOM 0 HB2 ASP A 60 4.486 -9.948 10.609 1.00 0.70 H new ATOM 0 HB3 ASP A 60 3.152 -10.814 9.872 1.00 0.70 H new ATOM 932 N ILE A 61 3.531 -8.834 6.712 1.00 0.54 N ATOM 933 CA ILE A 61 3.079 -9.088 5.355 1.00 0.52 C ATOM 934 C ILE A 61 3.924 -10.102 4.591 1.00 0.58 C ATOM 935 O ILE A 61 3.522 -10.513 3.505 1.00 0.62 O ATOM 936 CB ILE A 61 3.034 -7.782 4.580 1.00 0.44 C ATOM 937 CG1 ILE A 61 4.441 -7.193 4.429 1.00 0.49 C ATOM 938 CG2 ILE A 61 2.100 -6.785 5.264 1.00 0.36 C ATOM 939 CD1 ILE A 61 4.374 -5.997 3.504 1.00 0.42 C ATOM 0 H ILE A 61 4.502 -8.528 6.770 1.00 0.54 H new ATOM 0 HA ILE A 61 2.086 -9.527 5.446 1.00 0.52 H new ATOM 0 HB ILE A 61 2.644 -7.988 3.583 1.00 0.44 H new ATOM 0 HG12 ILE A 61 4.832 -6.896 5.402 1.00 0.49 H new ATOM 0 HG13 ILE A 61 5.123 -7.943 4.027 1.00 0.49 H new ATOM 0 HG21 ILE A 61 2.080 -5.856 4.695 1.00 0.36 H new ATOM 0 HG22 ILE A 61 1.094 -7.203 5.312 1.00 0.36 H new ATOM 0 HG23 ILE A 61 2.458 -6.585 6.274 1.00 0.36 H new ATOM 0 HD11 ILE A 61 5.370 -5.570 3.389 1.00 0.42 H new ATOM 0 HD12 ILE A 61 3.999 -6.311 2.530 1.00 0.42 H new ATOM 0 HD13 ILE A 61 3.704 -5.248 3.926 1.00 0.42 H new ATOM 951 N GLU A 62 5.104 -10.448 5.100 1.00 0.59 N ATOM 952 CA GLU A 62 5.970 -11.438 4.476 1.00 0.65 C ATOM 953 C GLU A 62 5.180 -12.714 4.173 1.00 0.70 C ATOM 954 O GLU A 62 4.584 -13.324 5.057 1.00 1.58 O ATOM 955 CB GLU A 62 7.187 -11.736 5.361 1.00 0.69 C ATOM 956 CG GLU A 62 8.158 -12.638 4.588 1.00 0.94 C ATOM 957 CD GLU A 62 9.470 -12.848 5.338 1.00 1.43 C ATOM 958 OE1 GLU A 62 9.608 -13.904 5.992 1.00 2.39 O ATOM 959 OE2 GLU A 62 10.347 -11.967 5.186 1.00 2.35 O ATOM 0 H GLU A 62 5.485 -10.048 5.958 1.00 0.59 H new ATOM 0 HA GLU A 62 6.340 -11.033 3.534 1.00 0.65 H new ATOM 0 HB2 GLU A 62 7.682 -10.807 5.646 1.00 0.69 H new ATOM 0 HB3 GLU A 62 6.872 -12.225 6.283 1.00 0.69 H new ATOM 0 HG2 GLU A 62 7.687 -13.604 4.406 1.00 0.94 H new ATOM 0 HG3 GLU A 62 8.365 -12.195 3.614 1.00 0.94 H new