USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 511 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 49 TYR OH : rot -30:sc= -1.24 USER MOD Set 1.2: A 61 LYS NZ :NH3+ 158:sc= 0.0556 (180deg=0) USER MOD Set 2.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -1.85 K(o=-1.8,f=-3.8!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.09 K(o=-1.1,f=-2.4!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 93:sc= 0.318 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 HIS : no HD1:sc= -5.25! C(o=-5.2!,f=-5.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.111 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 7.632 -0.538 8.073 1.00 2.21 N ATOM 203 CA GLY A 13 6.494 -1.353 7.559 1.00 3.38 C ATOM 204 C GLY A 13 6.835 -1.922 6.183 1.00 2.59 C ATOM 205 O GLY A 13 7.971 -1.898 5.748 1.00 2.21 O ATOM 0 HA2 GLY A 13 6.275 -2.165 8.253 1.00 3.38 H new ATOM 0 HA3 GLY A 13 5.596 -0.738 7.495 1.00 3.38 H new ATOM 209 N GLY A 14 5.844 -2.419 5.497 1.00 3.23 N ATOM 210 CA GLY A 14 6.064 -2.986 4.137 1.00 2.60 C ATOM 211 C GLY A 14 5.025 -2.373 3.207 1.00 2.12 C ATOM 212 O GLY A 14 4.405 -3.047 2.407 1.00 2.22 O ATOM 0 H GLY A 14 4.879 -2.457 5.825 1.00 3.23 H new ATOM 0 HA2 GLY A 14 7.071 -2.761 3.787 1.00 2.60 H new ATOM 0 HA3 GLY A 14 5.968 -4.072 4.155 1.00 2.60 H new ATOM 216 N ILE A 15 4.828 -1.089 3.328 1.00 1.73 N ATOM 217 CA ILE A 15 3.825 -0.392 2.479 1.00 1.33 C ATOM 218 C ILE A 15 4.389 -0.178 1.088 1.00 0.89 C ATOM 219 O ILE A 15 3.870 -0.672 0.113 1.00 1.12 O ATOM 220 CB ILE A 15 3.508 0.979 3.060 1.00 1.04 C ATOM 221 CG1 ILE A 15 3.211 0.877 4.555 1.00 1.44 C ATOM 222 CG2 ILE A 15 2.287 1.543 2.350 1.00 1.01 C ATOM 223 CD1 ILE A 15 3.200 2.284 5.139 1.00 1.29 C ATOM 0 H ILE A 15 5.325 -0.488 3.986 1.00 1.73 H new ATOM 0 HA ILE A 15 2.926 -1.007 2.441 1.00 1.33 H new ATOM 0 HB ILE A 15 4.370 1.631 2.918 1.00 1.04 H new ATOM 0 HG12 ILE A 15 2.249 0.391 4.718 1.00 1.44 H new ATOM 0 HG13 ILE A 15 3.965 0.266 5.051 1.00 1.44 H new ATOM 0 HG21 ILE A 15 2.050 2.526 2.758 1.00 1.01 H new ATOM 0 HG22 ILE A 15 2.496 1.634 1.284 1.00 1.01 H new ATOM 0 HG23 ILE A 15 1.439 0.875 2.498 1.00 1.01 H new ATOM 0 HD11 ILE A 15 2.989 2.233 6.207 1.00 1.29 H new ATOM 0 HD12 ILE A 15 4.173 2.750 4.983 1.00 1.29 H new ATOM 0 HD13 ILE A 15 2.430 2.877 4.645 1.00 1.29 H new ATOM 235 N THR A 16 5.436 0.590 0.997 1.00 0.56 N ATOM 236 CA THR A 16 6.035 0.893 -0.327 1.00 0.47 C ATOM 237 C THR A 16 6.626 -0.373 -0.961 1.00 0.45 C ATOM 238 O THR A 16 6.687 -0.497 -2.170 1.00 0.53 O ATOM 239 CB THR A 16 7.141 1.945 -0.162 1.00 0.95 C ATOM 240 OG1 THR A 16 7.888 2.031 -1.367 1.00 1.31 O ATOM 241 CG2 THR A 16 8.076 1.562 0.993 1.00 1.29 C ATOM 0 H THR A 16 5.906 1.024 1.792 1.00 0.56 H new ATOM 0 HA THR A 16 5.252 1.277 -0.981 1.00 0.47 H new ATOM 0 HB THR A 16 6.684 2.909 0.062 1.00 0.95 H new ATOM 0 HG1 THR A 16 8.594 2.703 -1.267 1.00 1.31 H new ATOM 0 HG21 THR A 16 8.854 2.318 1.097 1.00 1.29 H new ATOM 0 HG22 THR A 16 7.504 1.500 1.919 1.00 1.29 H new ATOM 0 HG23 THR A 16 8.534 0.595 0.785 1.00 1.29 H new ATOM 249 N ASP A 17 7.086 -1.301 -0.159 1.00 0.60 N ATOM 250 CA ASP A 17 7.706 -2.541 -0.719 1.00 0.70 C ATOM 251 C ASP A 17 6.646 -3.601 -1.038 1.00 0.69 C ATOM 252 O ASP A 17 6.599 -4.121 -2.136 1.00 0.72 O ATOM 253 CB ASP A 17 8.695 -3.110 0.299 1.00 0.90 C ATOM 254 CG ASP A 17 9.840 -3.808 -0.437 1.00 1.90 C ATOM 255 OD1 ASP A 17 10.289 -3.273 -1.438 1.00 2.53 O ATOM 256 OD2 ASP A 17 10.249 -4.867 0.011 1.00 3.04 O ATOM 0 H ASP A 17 7.059 -1.253 0.860 1.00 0.60 H new ATOM 0 HA ASP A 17 8.218 -2.280 -1.645 1.00 0.70 H new ATOM 0 HB2 ASP A 17 9.087 -2.310 0.928 1.00 0.90 H new ATOM 0 HB3 ASP A 17 8.189 -3.815 0.959 1.00 0.90 H new ATOM 261 N MET A 18 5.822 -3.948 -0.083 1.00 0.77 N ATOM 262 CA MET A 18 4.794 -5.005 -0.330 1.00 0.86 C ATOM 263 C MET A 18 3.684 -4.492 -1.258 1.00 0.78 C ATOM 264 O MET A 18 2.950 -5.281 -1.832 1.00 0.86 O ATOM 265 CB MET A 18 4.187 -5.455 1.005 1.00 1.03 C ATOM 266 CG MET A 18 4.035 -6.979 1.010 1.00 2.14 C ATOM 267 SD MET A 18 2.619 -7.448 2.035 1.00 3.34 S ATOM 268 CE MET A 18 3.342 -8.946 2.748 1.00 3.32 C ATOM 0 H MET A 18 5.816 -3.547 0.855 1.00 0.77 H new ATOM 0 HA MET A 18 5.281 -5.850 -0.817 1.00 0.86 H new ATOM 0 HB2 MET A 18 4.825 -5.140 1.831 1.00 1.03 H new ATOM 0 HB3 MET A 18 3.216 -4.982 1.153 1.00 1.03 H new ATOM 0 HG2 MET A 18 3.896 -7.343 -0.008 1.00 2.14 H new ATOM 0 HG3 MET A 18 4.943 -7.443 1.394 1.00 2.14 H new ATOM 0 HE1 MET A 18 2.625 -9.408 3.427 1.00 3.32 H new ATOM 0 HE2 MET A 18 3.590 -9.646 1.950 1.00 3.32 H new ATOM 0 HE3 MET A 18 4.247 -8.687 3.297 1.00 3.32 H new ATOM 278 N LEU A 19 3.558 -3.196 -1.436 1.00 0.68 N ATOM 279 CA LEU A 19 2.496 -2.681 -2.349 1.00 0.67 C ATOM 280 C LEU A 19 3.054 -2.682 -3.766 1.00 0.65 C ATOM 281 O LEU A 19 2.402 -3.103 -4.704 1.00 0.74 O ATOM 282 CB LEU A 19 2.065 -1.268 -1.956 1.00 0.65 C ATOM 283 CG LEU A 19 1.287 -1.315 -0.633 1.00 0.88 C ATOM 284 CD1 LEU A 19 0.873 0.099 -0.241 1.00 1.65 C ATOM 285 CD2 LEU A 19 0.027 -2.172 -0.799 1.00 2.08 C ATOM 0 H LEU A 19 4.139 -2.484 -0.993 1.00 0.68 H new ATOM 0 HA LEU A 19 1.616 -3.321 -2.281 1.00 0.67 H new ATOM 0 HB2 LEU A 19 2.940 -0.626 -1.852 1.00 0.65 H new ATOM 0 HB3 LEU A 19 1.443 -0.836 -2.740 1.00 0.65 H new ATOM 0 HG LEU A 19 1.923 -1.747 0.139 1.00 0.88 H new ATOM 0 HD11 LEU A 19 0.320 0.069 0.698 1.00 1.65 H new ATOM 0 HD12 LEU A 19 1.762 0.718 -0.119 1.00 1.65 H new ATOM 0 HD13 LEU A 19 0.240 0.522 -1.021 1.00 1.65 H new ATOM 0 HD21 LEU A 19 -0.520 -2.201 0.143 1.00 2.08 H new ATOM 0 HD22 LEU A 19 -0.607 -1.741 -1.574 1.00 2.08 H new ATOM 0 HD23 LEU A 19 0.311 -3.185 -1.085 1.00 2.08 H new ATOM 297 N VAL A 20 4.275 -2.240 -3.920 1.00 0.63 N ATOM 298 CA VAL A 20 4.913 -2.238 -5.264 1.00 0.72 C ATOM 299 C VAL A 20 5.208 -3.694 -5.679 1.00 0.80 C ATOM 300 O VAL A 20 5.392 -3.983 -6.845 1.00 0.93 O ATOM 301 CB VAL A 20 6.215 -1.419 -5.192 1.00 0.76 C ATOM 302 CG1 VAL A 20 7.016 -1.563 -6.489 1.00 0.84 C ATOM 303 CG2 VAL A 20 5.872 0.056 -4.988 1.00 0.78 C ATOM 0 H VAL A 20 4.859 -1.879 -3.166 1.00 0.63 H new ATOM 0 HA VAL A 20 4.252 -1.788 -6.005 1.00 0.72 H new ATOM 0 HB VAL A 20 6.813 -1.790 -4.360 1.00 0.76 H new ATOM 0 HG11 VAL A 20 7.932 -0.977 -6.418 1.00 0.84 H new ATOM 0 HG12 VAL A 20 7.268 -2.612 -6.647 1.00 0.84 H new ATOM 0 HG13 VAL A 20 6.419 -1.203 -7.327 1.00 0.84 H new ATOM 0 HG21 VAL A 20 6.791 0.640 -4.936 1.00 0.78 H new ATOM 0 HG22 VAL A 20 5.265 0.407 -5.823 1.00 0.78 H new ATOM 0 HG23 VAL A 20 5.314 0.175 -4.059 1.00 0.78 H new ATOM 313 N GLU A 21 5.260 -4.605 -4.733 1.00 0.81 N ATOM 314 CA GLU A 21 5.547 -6.031 -5.070 1.00 0.93 C ATOM 315 C GLU A 21 4.319 -6.667 -5.727 1.00 0.98 C ATOM 316 O GLU A 21 4.407 -7.231 -6.807 1.00 1.19 O ATOM 317 CB GLU A 21 5.891 -6.796 -3.790 1.00 0.97 C ATOM 318 CG GLU A 21 7.388 -6.658 -3.499 1.00 1.86 C ATOM 319 CD GLU A 21 8.172 -7.626 -4.386 1.00 2.71 C ATOM 320 OE1 GLU A 21 8.416 -7.285 -5.532 1.00 4.26 O ATOM 321 OE2 GLU A 21 8.517 -8.693 -3.904 1.00 2.81 O ATOM 0 H GLU A 21 5.115 -4.418 -3.741 1.00 0.81 H new ATOM 0 HA GLU A 21 6.388 -6.074 -5.762 1.00 0.93 H new ATOM 0 HB2 GLU A 21 5.310 -6.407 -2.954 1.00 0.97 H new ATOM 0 HB3 GLU A 21 5.627 -7.848 -3.900 1.00 0.97 H new ATOM 0 HG2 GLU A 21 7.712 -5.634 -3.685 1.00 1.86 H new ATOM 0 HG3 GLU A 21 7.586 -6.869 -2.448 1.00 1.86 H new ATOM 328 N LEU A 22 3.171 -6.589 -5.090 1.00 0.89 N ATOM 329 CA LEU A 22 1.947 -7.203 -5.691 1.00 1.01 C ATOM 330 C LEU A 22 1.665 -6.561 -7.050 1.00 0.94 C ATOM 331 O LEU A 22 1.178 -7.206 -7.955 1.00 1.08 O ATOM 332 CB LEU A 22 0.737 -7.012 -4.776 1.00 1.16 C ATOM 333 CG LEU A 22 -0.176 -8.244 -4.882 1.00 1.48 C ATOM 334 CD1 LEU A 22 -1.374 -8.088 -3.942 1.00 1.77 C ATOM 335 CD2 LEU A 22 -0.678 -8.400 -6.323 1.00 2.18 C ATOM 0 H LEU A 22 3.032 -6.131 -4.189 1.00 0.89 H new ATOM 0 HA LEU A 22 2.123 -8.271 -5.816 1.00 1.01 H new ATOM 0 HB2 LEU A 22 1.064 -6.874 -3.745 1.00 1.16 H new ATOM 0 HB3 LEU A 22 0.190 -6.113 -5.060 1.00 1.16 H new ATOM 0 HG LEU A 22 0.394 -9.129 -4.599 1.00 1.48 H new ATOM 0 HD11 LEU A 22 -2.016 -8.965 -4.023 1.00 1.77 H new ATOM 0 HD12 LEU A 22 -1.021 -7.990 -2.915 1.00 1.77 H new ATOM 0 HD13 LEU A 22 -1.939 -7.198 -4.218 1.00 1.77 H new ATOM 0 HD21 LEU A 22 -1.324 -9.275 -6.390 1.00 2.18 H new ATOM 0 HD22 LEU A 22 -1.239 -7.511 -6.611 1.00 2.18 H new ATOM 0 HD23 LEU A 22 0.173 -8.525 -6.993 1.00 2.18 H new ATOM 347 N ALA A 23 1.989 -5.303 -7.205 1.00 0.85 N ATOM 348 CA ALA A 23 1.763 -4.636 -8.519 1.00 0.97 C ATOM 349 C ALA A 23 2.819 -5.148 -9.500 1.00 1.17 C ATOM 350 O ALA A 23 2.580 -5.255 -10.689 1.00 1.30 O ATOM 351 CB ALA A 23 1.888 -3.120 -8.365 1.00 1.03 C ATOM 0 H ALA A 23 2.398 -4.712 -6.481 1.00 0.85 H new ATOM 0 HA ALA A 23 0.763 -4.863 -8.888 1.00 0.97 H new ATOM 0 HB1 ALA A 23 1.721 -2.641 -9.330 1.00 1.03 H new ATOM 0 HB2 ALA A 23 1.146 -2.764 -7.651 1.00 1.03 H new ATOM 0 HB3 ALA A 23 2.886 -2.872 -8.005 1.00 1.03 H new ATOM 357 N ASN A 24 3.985 -5.484 -8.999 1.00 1.24 N ATOM 358 CA ASN A 24 5.066 -6.013 -9.877 1.00 1.50 C ATOM 359 C ASN A 24 4.859 -7.518 -10.126 1.00 1.45 C ATOM 360 O ASN A 24 5.664 -8.148 -10.782 1.00 1.59 O ATOM 361 CB ASN A 24 6.421 -5.793 -9.199 1.00 1.78 C ATOM 362 CG ASN A 24 7.542 -6.009 -10.217 1.00 2.00 C ATOM 363 OD1 ASN A 24 7.577 -5.365 -11.248 1.00 2.77 O ATOM 364 ND2 ASN A 24 8.468 -6.896 -9.972 1.00 2.17 N ATOM 0 H ASN A 24 4.231 -5.412 -8.012 1.00 1.24 H new ATOM 0 HA ASN A 24 5.039 -5.488 -10.832 1.00 1.50 H new ATOM 0 HB2 ASN A 24 6.476 -4.784 -8.791 1.00 1.78 H new ATOM 0 HB3 ASN A 24 6.537 -6.482 -8.363 1.00 1.78 H new ATOM 0 HD21 ASN A 24 9.219 -7.048 -10.645 1.00 2.17 H new ATOM 0 HD22 ASN A 24 8.440 -7.437 -9.108 1.00 2.17 H new ATOM 371 N PHE A 25 3.787 -8.100 -9.606 1.00 1.35 N ATOM 372 CA PHE A 25 3.507 -9.568 -9.807 1.00 1.41 C ATOM 373 C PHE A 25 3.762 -9.974 -11.269 1.00 1.56 C ATOM 374 O PHE A 25 4.316 -11.021 -11.544 1.00 1.83 O ATOM 375 CB PHE A 25 2.032 -9.834 -9.449 1.00 1.24 C ATOM 376 CG PHE A 25 1.926 -10.640 -8.172 1.00 1.34 C ATOM 377 CD1 PHE A 25 2.715 -10.319 -7.059 1.00 2.38 C ATOM 378 CD2 PHE A 25 1.023 -11.705 -8.102 1.00 2.03 C ATOM 379 CE1 PHE A 25 2.600 -11.066 -5.882 1.00 2.52 C ATOM 380 CE2 PHE A 25 0.906 -12.451 -6.926 1.00 2.19 C ATOM 381 CZ PHE A 25 1.695 -12.132 -5.814 1.00 1.77 C ATOM 0 H PHE A 25 3.089 -7.611 -9.045 1.00 1.35 H new ATOM 0 HA PHE A 25 4.168 -10.154 -9.169 1.00 1.41 H new ATOM 0 HB2 PHE A 25 1.505 -8.887 -9.332 1.00 1.24 H new ATOM 0 HB3 PHE A 25 1.546 -10.370 -10.264 1.00 1.24 H new ATOM 0 HD1 PHE A 25 3.412 -9.495 -7.110 1.00 2.38 H new ATOM 0 HD2 PHE A 25 0.414 -11.952 -8.959 1.00 2.03 H new ATOM 0 HE1 PHE A 25 3.210 -10.820 -5.025 1.00 2.52 H new ATOM 0 HE2 PHE A 25 0.207 -13.273 -6.875 1.00 2.19 H new ATOM 0 HZ PHE A 25 1.605 -12.708 -4.905 1.00 1.77 H new ATOM 391 N GLU A 26 3.376 -9.137 -12.199 1.00 1.49 N ATOM 392 CA GLU A 26 3.605 -9.446 -13.647 1.00 1.66 C ATOM 393 C GLU A 26 3.010 -10.812 -14.010 1.00 1.68 C ATOM 394 O GLU A 26 3.563 -11.544 -14.808 1.00 1.93 O ATOM 395 CB GLU A 26 5.111 -9.460 -13.926 1.00 1.93 C ATOM 396 CG GLU A 26 5.579 -8.044 -14.270 1.00 2.71 C ATOM 397 CD GLU A 26 6.814 -8.120 -15.169 1.00 2.98 C ATOM 398 OE1 GLU A 26 6.780 -8.874 -16.128 1.00 3.22 O ATOM 399 OE2 GLU A 26 7.773 -7.422 -14.884 1.00 3.91 O ATOM 0 H GLU A 26 2.910 -8.248 -12.018 1.00 1.49 H new ATOM 0 HA GLU A 26 3.117 -8.681 -14.251 1.00 1.66 H new ATOM 0 HB2 GLU A 26 5.650 -9.831 -13.054 1.00 1.93 H new ATOM 0 HB3 GLU A 26 5.333 -10.138 -14.750 1.00 1.93 H new ATOM 0 HG2 GLU A 26 4.782 -7.498 -14.775 1.00 2.71 H new ATOM 0 HG3 GLU A 26 5.813 -7.495 -13.358 1.00 2.71 H new ATOM 406 N LYS A 27 1.884 -11.152 -13.435 1.00 1.65 N ATOM 407 CA LYS A 27 1.243 -12.463 -13.749 1.00 1.73 C ATOM 408 C LYS A 27 -0.180 -12.472 -13.185 1.00 1.65 C ATOM 409 O LYS A 27 -1.146 -12.355 -13.914 1.00 1.75 O ATOM 410 CB LYS A 27 2.062 -13.599 -13.116 1.00 1.97 C ATOM 411 CG LYS A 27 2.817 -14.362 -14.209 1.00 2.65 C ATOM 412 CD LYS A 27 3.340 -15.683 -13.642 1.00 2.88 C ATOM 413 CE LYS A 27 3.329 -16.753 -14.738 1.00 3.45 C ATOM 414 NZ LYS A 27 4.518 -17.637 -14.578 1.00 4.20 N ATOM 0 H LYS A 27 1.381 -10.576 -12.760 1.00 1.65 H new ATOM 0 HA LYS A 27 1.207 -12.608 -14.829 1.00 1.73 H new ATOM 0 HB2 LYS A 27 2.766 -13.192 -12.390 1.00 1.97 H new ATOM 0 HB3 LYS A 27 1.403 -14.277 -12.574 1.00 1.97 H new ATOM 0 HG2 LYS A 27 2.157 -14.553 -15.055 1.00 2.65 H new ATOM 0 HG3 LYS A 27 3.646 -13.760 -14.581 1.00 2.65 H new ATOM 0 HD2 LYS A 27 4.352 -15.551 -13.259 1.00 2.88 H new ATOM 0 HD3 LYS A 27 2.721 -16.001 -12.803 1.00 2.88 H new ATOM 0 HE2 LYS A 27 2.414 -17.342 -14.678 1.00 3.45 H new ATOM 0 HE3 LYS A 27 3.341 -16.283 -15.721 1.00 3.45 H new ATOM 0 HZ1 LYS A 27 4.512 -18.364 -15.321 1.00 4.20 H new ATOM 0 HZ2 LYS A 27 5.386 -17.069 -14.656 1.00 4.20 H new ATOM 0 HZ3 LYS A 27 4.487 -18.095 -13.645 1.00 4.20 H new ATOM 428 N ASN A 28 -0.307 -12.605 -11.891 1.00 1.61 N ATOM 429 CA ASN A 28 -1.660 -12.618 -11.261 1.00 1.72 C ATOM 430 C ASN A 28 -2.200 -11.184 -11.137 1.00 1.60 C ATOM 431 O ASN A 28 -3.372 -10.982 -10.878 1.00 1.86 O ATOM 432 CB ASN A 28 -1.557 -13.245 -9.868 1.00 1.88 C ATOM 433 CG ASN A 28 -2.789 -14.112 -9.601 1.00 2.39 C ATOM 434 OD1 ASN A 28 -3.720 -13.682 -8.949 1.00 2.92 O ATOM 435 ND2 ASN A 28 -2.834 -15.325 -10.080 1.00 3.06 N ATOM 0 H ASN A 28 0.472 -12.706 -11.240 1.00 1.61 H new ATOM 0 HA ASN A 28 -2.341 -13.200 -11.883 1.00 1.72 H new ATOM 0 HB2 ASN A 28 -0.653 -13.849 -9.796 1.00 1.88 H new ATOM 0 HB3 ASN A 28 -1.479 -12.464 -9.112 1.00 1.88 H new ATOM 0 HD21 ASN A 28 -3.650 -15.912 -9.907 1.00 3.06 H new ATOM 0 HD22 ASN A 28 -2.053 -15.686 -10.627 1.00 3.06 H new ATOM 442 N VAL A 29 -1.359 -10.190 -11.310 1.00 1.46 N ATOM 443 CA VAL A 29 -1.820 -8.780 -11.189 1.00 1.51 C ATOM 444 C VAL A 29 -1.130 -7.941 -12.281 1.00 2.02 C ATOM 445 O VAL A 29 -0.805 -6.787 -12.093 1.00 2.82 O ATOM 446 CB VAL A 29 -1.471 -8.287 -9.770 1.00 1.01 C ATOM 447 CG1 VAL A 29 -1.795 -6.802 -9.605 1.00 1.31 C ATOM 448 CG2 VAL A 29 -2.295 -9.087 -8.753 1.00 1.08 C ATOM 0 H VAL A 29 -0.369 -10.302 -11.531 1.00 1.46 H new ATOM 0 HA VAL A 29 -2.897 -8.689 -11.331 1.00 1.51 H new ATOM 0 HB VAL A 29 -0.403 -8.430 -9.607 1.00 1.01 H new ATOM 0 HG11 VAL A 29 -1.538 -6.484 -8.595 1.00 1.31 H new ATOM 0 HG12 VAL A 29 -1.219 -6.222 -10.326 1.00 1.31 H new ATOM 0 HG13 VAL A 29 -2.859 -6.641 -9.777 1.00 1.31 H new ATOM 0 HG21 VAL A 29 -2.057 -8.748 -7.745 1.00 1.08 H new ATOM 0 HG22 VAL A 29 -3.357 -8.936 -8.946 1.00 1.08 H new ATOM 0 HG23 VAL A 29 -2.057 -10.147 -8.845 1.00 1.08 H new ATOM 496 N ILE A 33 -5.869 -5.283 -14.512 1.00 2.07 N ATOM 497 CA ILE A 33 -6.893 -6.208 -13.925 1.00 1.32 C ATOM 498 C ILE A 33 -7.637 -5.517 -12.782 1.00 1.47 C ATOM 499 O ILE A 33 -7.399 -4.364 -12.477 1.00 2.25 O ATOM 500 CB ILE A 33 -6.262 -7.521 -13.389 1.00 2.03 C ATOM 501 CG1 ILE A 33 -4.855 -7.762 -13.969 1.00 2.11 C ATOM 502 CG2 ILE A 33 -7.164 -8.692 -13.782 1.00 3.48 C ATOM 503 CD1 ILE A 33 -4.272 -9.064 -13.406 1.00 2.60 C ATOM 0 HA ILE A 33 -7.584 -6.463 -14.729 1.00 1.32 H new ATOM 0 HB ILE A 33 -6.170 -7.437 -12.306 1.00 2.03 H new ATOM 0 HG12 ILE A 33 -4.905 -7.817 -15.056 1.00 2.11 H new ATOM 0 HG13 ILE A 33 -4.202 -6.925 -13.722 1.00 2.11 H new ATOM 0 HG21 ILE A 33 -6.734 -9.623 -13.412 1.00 3.48 H new ATOM 0 HG22 ILE A 33 -8.153 -8.551 -13.347 1.00 3.48 H new ATOM 0 HG23 ILE A 33 -7.249 -8.738 -14.868 1.00 3.48 H new ATOM 0 HD11 ILE A 33 -3.277 -9.227 -13.821 1.00 2.60 H new ATOM 0 HD12 ILE A 33 -4.205 -8.993 -12.320 1.00 2.60 H new ATOM 0 HD13 ILE A 33 -4.919 -9.899 -13.676 1.00 2.60 H new ATOM 515 N HIS A 34 -8.526 -6.233 -12.137 1.00 1.57 N ATOM 516 CA HIS A 34 -9.279 -5.650 -10.992 1.00 1.95 C ATOM 517 C HIS A 34 -8.406 -5.774 -9.743 1.00 2.05 C ATOM 518 O HIS A 34 -7.686 -6.743 -9.582 1.00 3.90 O ATOM 519 CB HIS A 34 -10.596 -6.413 -10.793 1.00 2.38 C ATOM 520 CG HIS A 34 -10.316 -7.876 -10.579 1.00 2.54 C ATOM 521 ND1 HIS A 34 -9.732 -8.349 -9.416 1.00 3.13 N ATOM 522 CD2 HIS A 34 -10.533 -8.980 -11.366 1.00 3.14 C ATOM 523 CE1 HIS A 34 -9.618 -9.683 -9.533 1.00 3.44 C ATOM 524 NE2 HIS A 34 -10.091 -10.121 -10.703 1.00 3.51 N ATOM 0 H HIS A 34 -8.761 -7.201 -12.359 1.00 1.57 H new ATOM 0 HA HIS A 34 -9.515 -4.603 -11.184 1.00 1.95 H new ATOM 0 HB2 HIS A 34 -11.134 -6.008 -9.936 1.00 2.38 H new ATOM 0 HB3 HIS A 34 -11.238 -6.281 -11.664 1.00 2.38 H new ATOM 0 HD2 HIS A 34 -10.979 -8.965 -12.350 1.00 3.14 H new ATOM 0 HE1 HIS A 34 -9.195 -10.323 -8.773 1.00 3.44 H new ATOM 0 HE2 HIS A 34 -10.122 -11.084 -11.038 1.00 3.51 H new ATOM 532 N LYS A 35 -8.439 -4.799 -8.872 1.00 1.40 N ATOM 533 CA LYS A 35 -7.583 -4.857 -7.645 1.00 1.17 C ATOM 534 C LYS A 35 -6.098 -4.876 -8.053 1.00 0.98 C ATOM 535 O LYS A 35 -5.237 -5.205 -7.260 1.00 1.40 O ATOM 536 CB LYS A 35 -7.908 -6.125 -6.846 1.00 1.28 C ATOM 537 CG LYS A 35 -7.457 -5.947 -5.394 1.00 2.50 C ATOM 538 CD LYS A 35 -8.611 -5.382 -4.561 1.00 2.99 C ATOM 539 CE LYS A 35 -8.619 -6.038 -3.179 1.00 4.08 C ATOM 540 NZ LYS A 35 -9.488 -7.248 -3.209 1.00 3.83 N ATOM 0 H LYS A 35 -9.020 -3.965 -8.955 1.00 1.40 H new ATOM 0 HA LYS A 35 -7.781 -3.980 -7.028 1.00 1.17 H new ATOM 0 HB2 LYS A 35 -8.979 -6.326 -6.883 1.00 1.28 H new ATOM 0 HB3 LYS A 35 -7.407 -6.985 -7.290 1.00 1.28 H new ATOM 0 HG2 LYS A 35 -7.134 -6.904 -4.984 1.00 2.50 H new ATOM 0 HG3 LYS A 35 -6.600 -5.275 -5.349 1.00 2.50 H new ATOM 0 HD2 LYS A 35 -8.505 -4.302 -4.461 1.00 2.99 H new ATOM 0 HD3 LYS A 35 -9.560 -5.564 -5.066 1.00 2.99 H new ATOM 0 HE2 LYS A 35 -7.605 -6.313 -2.889 1.00 4.08 H new ATOM 0 HE3 LYS A 35 -8.984 -5.333 -2.432 1.00 4.08 H new ATOM 0 HZ1 LYS A 35 -9.494 -7.695 -2.270 1.00 3.83 H new ATOM 0 HZ2 LYS A 35 -10.457 -6.973 -3.468 1.00 3.83 H new ATOM 0 HZ3 LYS A 35 -9.120 -7.922 -3.910 1.00 3.83 H new ATOM 554 N TYR A 36 -5.795 -4.516 -9.282 1.00 0.90 N ATOM 555 CA TYR A 36 -4.381 -4.499 -9.745 1.00 0.81 C ATOM 556 C TYR A 36 -3.805 -3.101 -9.456 1.00 0.69 C ATOM 557 O TYR A 36 -2.664 -2.959 -9.057 1.00 0.83 O ATOM 558 CB TYR A 36 -4.358 -4.860 -11.262 1.00 1.07 C ATOM 559 CG TYR A 36 -3.375 -4.007 -12.044 1.00 1.50 C ATOM 560 CD1 TYR A 36 -1.999 -4.197 -11.890 1.00 1.53 C ATOM 561 CD2 TYR A 36 -3.851 -3.024 -12.914 1.00 3.22 C ATOM 562 CE1 TYR A 36 -1.098 -3.404 -12.607 1.00 1.79 C ATOM 563 CE2 TYR A 36 -2.953 -2.230 -13.632 1.00 3.82 C ATOM 564 CZ TYR A 36 -1.574 -2.420 -13.480 1.00 2.70 C ATOM 565 OH TYR A 36 -0.686 -1.636 -14.188 1.00 3.35 O ATOM 0 H TYR A 36 -6.478 -4.232 -9.984 1.00 0.90 H new ATOM 0 HA TYR A 36 -3.764 -5.231 -9.224 1.00 0.81 H new ATOM 0 HB2 TYR A 36 -4.096 -5.912 -11.379 1.00 1.07 H new ATOM 0 HB3 TYR A 36 -5.357 -4.733 -11.678 1.00 1.07 H new ATOM 0 HD1 TYR A 36 -1.631 -4.957 -11.217 1.00 1.53 H new ATOM 0 HD2 TYR A 36 -4.914 -2.877 -13.032 1.00 3.22 H new ATOM 0 HE1 TYR A 36 -0.035 -3.551 -12.487 1.00 1.79 H new ATOM 0 HE2 TYR A 36 -3.322 -1.470 -14.304 1.00 3.82 H new ATOM 0 HH TYR A 36 -1.183 -1.004 -14.748 1.00 3.35 H new ATOM 575 N ASN A 37 -4.597 -2.076 -9.653 1.00 0.71 N ATOM 576 CA ASN A 37 -4.115 -0.688 -9.390 1.00 0.82 C ATOM 577 C ASN A 37 -4.240 -0.352 -7.894 1.00 0.82 C ATOM 578 O ASN A 37 -3.976 0.762 -7.485 1.00 0.81 O ATOM 579 CB ASN A 37 -4.954 0.302 -10.201 1.00 0.96 C ATOM 580 CG ASN A 37 -4.581 0.195 -11.681 1.00 1.71 C ATOM 581 OD1 ASN A 37 -3.422 0.060 -12.019 1.00 2.95 O ATOM 582 ND2 ASN A 37 -5.521 0.250 -12.585 1.00 2.28 N ATOM 0 H ASN A 37 -5.559 -2.143 -9.986 1.00 0.71 H new ATOM 0 HA ASN A 37 -3.067 -0.617 -9.683 1.00 0.82 H new ATOM 0 HB2 ASN A 37 -6.015 0.092 -10.066 1.00 0.96 H new ATOM 0 HB3 ASN A 37 -4.783 1.318 -9.844 1.00 0.96 H new ATOM 0 HD21 ASN A 37 -5.282 0.180 -13.574 1.00 2.28 H new ATOM 0 HD22 ASN A 37 -6.494 0.363 -12.302 1.00 2.28 H new ATOM 589 N ALA A 38 -4.637 -1.301 -7.074 1.00 0.91 N ATOM 590 CA ALA A 38 -4.772 -1.031 -5.616 1.00 0.96 C ATOM 591 C ALA A 38 -3.381 -0.969 -4.981 1.00 0.95 C ATOM 592 O ALA A 38 -3.133 -0.190 -4.083 1.00 1.05 O ATOM 593 CB ALA A 38 -5.574 -2.163 -4.972 1.00 0.98 C ATOM 0 H ALA A 38 -4.872 -2.251 -7.360 1.00 0.91 H new ATOM 0 HA ALA A 38 -5.284 -0.081 -5.462 1.00 0.96 H new ATOM 0 HB1 ALA A 38 -5.678 -1.973 -3.904 1.00 0.98 H new ATOM 0 HB2 ALA A 38 -6.562 -2.214 -5.429 1.00 0.98 H new ATOM 0 HB3 ALA A 38 -5.054 -3.109 -5.124 1.00 0.98 H new ATOM 599 N TYR A 39 -2.479 -1.793 -5.443 1.00 0.88 N ATOM 600 CA TYR A 39 -1.092 -1.808 -4.873 1.00 0.92 C ATOM 601 C TYR A 39 -0.217 -0.833 -5.656 1.00 0.89 C ATOM 602 O TYR A 39 0.727 -0.279 -5.133 1.00 0.86 O ATOM 603 CB TYR A 39 -0.473 -3.215 -4.979 1.00 0.94 C ATOM 604 CG TYR A 39 -1.550 -4.265 -4.873 1.00 0.96 C ATOM 605 CD1 TYR A 39 -2.224 -4.452 -3.666 1.00 1.92 C ATOM 606 CD2 TYR A 39 -1.886 -5.028 -5.993 1.00 1.61 C ATOM 607 CE1 TYR A 39 -3.238 -5.405 -3.574 1.00 2.01 C ATOM 608 CE2 TYR A 39 -2.898 -5.986 -5.905 1.00 1.57 C ATOM 609 CZ TYR A 39 -3.577 -6.176 -4.694 1.00 1.06 C ATOM 610 OH TYR A 39 -4.580 -7.120 -4.607 1.00 1.14 O ATOM 0 H TYR A 39 -2.641 -2.462 -6.196 1.00 0.88 H new ATOM 0 HA TYR A 39 -1.147 -1.520 -3.823 1.00 0.92 H new ATOM 0 HB2 TYR A 39 0.054 -3.318 -5.927 1.00 0.94 H new ATOM 0 HB3 TYR A 39 0.263 -3.357 -4.188 1.00 0.94 H new ATOM 0 HD1 TYR A 39 -1.961 -3.859 -2.803 1.00 1.92 H new ATOM 0 HD2 TYR A 39 -1.364 -4.877 -6.926 1.00 1.61 H new ATOM 0 HE1 TYR A 39 -3.762 -5.549 -2.640 1.00 2.01 H new ATOM 0 HE2 TYR A 39 -3.157 -6.580 -6.769 1.00 1.57 H new ATOM 0 HH TYR A 39 -4.687 -7.564 -5.474 1.00 1.14 H new ATOM 620 N ARG A 40 -0.524 -0.632 -6.908 1.00 0.93 N ATOM 621 CA ARG A 40 0.283 0.300 -7.740 1.00 0.94 C ATOM 622 C ARG A 40 0.054 1.735 -7.257 1.00 0.92 C ATOM 623 O ARG A 40 0.974 2.527 -7.168 1.00 0.93 O ATOM 624 CB ARG A 40 -0.159 0.162 -9.196 1.00 0.99 C ATOM 625 CG ARG A 40 0.986 0.580 -10.122 1.00 1.24 C ATOM 626 CD ARG A 40 1.093 2.109 -10.161 1.00 1.25 C ATOM 627 NE ARG A 40 1.288 2.568 -11.579 1.00 1.99 N ATOM 628 CZ ARG A 40 2.247 2.092 -12.348 1.00 2.24 C ATOM 629 NH1 ARG A 40 3.208 1.345 -11.860 1.00 2.48 N ATOM 630 NH2 ARG A 40 2.274 2.421 -13.611 1.00 3.36 N ATOM 0 H ARG A 40 -1.304 -1.077 -7.392 1.00 0.93 H new ATOM 0 HA ARG A 40 1.343 0.062 -7.656 1.00 0.94 H new ATOM 0 HB2 ARG A 40 -0.449 -0.868 -9.402 1.00 0.99 H new ATOM 0 HB3 ARG A 40 -1.035 0.783 -9.381 1.00 0.99 H new ATOM 0 HG2 ARG A 40 1.924 0.150 -9.772 1.00 1.24 H new ATOM 0 HG3 ARG A 40 0.813 0.193 -11.126 1.00 1.24 H new ATOM 0 HD2 ARG A 40 0.191 2.557 -9.745 1.00 1.25 H new ATOM 0 HD3 ARG A 40 1.928 2.441 -9.543 1.00 1.25 H new ATOM 0 HE ARG A 40 0.656 3.272 -11.960 1.00 1.99 H new ATOM 0 HH11 ARG A 40 3.224 1.121 -10.865 1.00 2.48 H new ATOM 0 HH12 ARG A 40 3.939 0.988 -12.475 1.00 2.48 H new ATOM 0 HH21 ARG A 40 1.558 3.040 -13.992 1.00 3.36 H new ATOM 0 HH22 ARG A 40 3.011 2.059 -14.217 1.00 3.36 H new ATOM 644 N LYS A 41 -1.171 2.071 -6.940 1.00 0.94 N ATOM 645 CA LYS A 41 -1.478 3.450 -6.461 1.00 0.95 C ATOM 646 C LYS A 41 -1.238 3.535 -4.951 1.00 0.88 C ATOM 647 O LYS A 41 -0.832 4.562 -4.439 1.00 0.82 O ATOM 648 CB LYS A 41 -2.940 3.781 -6.763 1.00 0.96 C ATOM 649 CG LYS A 41 -3.045 4.400 -8.158 1.00 1.56 C ATOM 650 CD LYS A 41 -4.510 4.425 -8.597 1.00 1.97 C ATOM 651 CE LYS A 41 -4.586 4.596 -10.115 1.00 2.92 C ATOM 652 NZ LYS A 41 -5.929 4.163 -10.596 1.00 3.82 N ATOM 0 H LYS A 41 -1.975 1.445 -6.993 1.00 0.94 H new ATOM 0 HA LYS A 41 -0.830 4.162 -6.971 1.00 0.95 H new ATOM 0 HB2 LYS A 41 -3.547 2.878 -6.708 1.00 0.96 H new ATOM 0 HB3 LYS A 41 -3.329 4.473 -6.016 1.00 0.96 H new ATOM 0 HG2 LYS A 41 -2.640 5.412 -8.150 1.00 1.56 H new ATOM 0 HG3 LYS A 41 -2.451 3.825 -8.868 1.00 1.56 H new ATOM 0 HD2 LYS A 41 -5.005 3.501 -8.299 1.00 1.97 H new ATOM 0 HD3 LYS A 41 -5.035 5.242 -8.102 1.00 1.97 H new ATOM 0 HE2 LYS A 41 -4.410 5.638 -10.384 1.00 2.92 H new ATOM 0 HE3 LYS A 41 -3.807 4.006 -10.598 1.00 2.92 H new ATOM 0 HZ1 LYS A 41 -5.982 4.279 -11.628 1.00 3.82 H new ATOM 0 HZ2 LYS A 41 -6.080 3.163 -10.352 1.00 3.82 H new ATOM 0 HZ3 LYS A 41 -6.664 4.744 -10.144 1.00 3.82 H new ATOM 666 N ALA A 42 -1.490 2.467 -4.235 1.00 0.94 N ATOM 667 CA ALA A 42 -1.281 2.488 -2.757 1.00 0.91 C ATOM 668 C ALA A 42 0.205 2.654 -2.450 1.00 0.87 C ATOM 669 O ALA A 42 0.578 3.245 -1.460 1.00 1.04 O ATOM 670 CB ALA A 42 -1.772 1.175 -2.146 1.00 0.97 C ATOM 0 H ALA A 42 -1.831 1.583 -4.611 1.00 0.94 H new ATOM 0 HA ALA A 42 -1.840 3.322 -2.332 1.00 0.91 H new ATOM 0 HB1 ALA A 42 -1.617 1.195 -1.067 1.00 0.97 H new ATOM 0 HB2 ALA A 42 -2.834 1.050 -2.358 1.00 0.97 H new ATOM 0 HB3 ALA A 42 -1.215 0.343 -2.577 1.00 0.97 H new ATOM 676 N ALA A 43 1.051 2.131 -3.291 1.00 0.78 N ATOM 677 CA ALA A 43 2.516 2.249 -3.051 1.00 0.78 C ATOM 678 C ALA A 43 3.039 3.548 -3.667 1.00 0.72 C ATOM 679 O ALA A 43 4.060 4.064 -3.257 1.00 0.69 O ATOM 680 CB ALA A 43 3.224 1.049 -3.672 1.00 1.06 C ATOM 0 H ALA A 43 0.791 1.625 -4.137 1.00 0.78 H new ATOM 0 HA ALA A 43 2.712 2.268 -1.979 1.00 0.78 H new ATOM 0 HB1 ALA A 43 4.297 1.130 -3.499 1.00 1.06 H new ATOM 0 HB2 ALA A 43 2.852 0.131 -3.217 1.00 1.06 H new ATOM 0 HB3 ALA A 43 3.030 1.027 -4.744 1.00 1.06 H new ATOM 686 N SER A 44 2.347 4.086 -4.641 1.00 0.79 N ATOM 687 CA SER A 44 2.805 5.360 -5.264 1.00 0.83 C ATOM 688 C SER A 44 2.476 6.525 -4.322 1.00 0.66 C ATOM 689 O SER A 44 3.122 7.557 -4.350 1.00 0.64 O ATOM 690 CB SER A 44 2.087 5.564 -6.599 1.00 1.12 C ATOM 691 OG SER A 44 2.781 4.857 -7.618 1.00 2.52 O ATOM 0 H SER A 44 1.487 3.697 -5.029 1.00 0.79 H new ATOM 0 HA SER A 44 3.880 5.319 -5.437 1.00 0.83 H new ATOM 0 HB2 SER A 44 1.059 5.209 -6.530 1.00 1.12 H new ATOM 0 HB3 SER A 44 2.042 6.625 -6.843 1.00 1.12 H new ATOM 0 HG SER A 44 2.389 3.965 -7.722 1.00 2.52 H new ATOM 697 N VAL A 45 1.468 6.371 -3.495 1.00 0.66 N ATOM 698 CA VAL A 45 1.083 7.470 -2.559 1.00 0.62 C ATOM 699 C VAL A 45 1.827 7.333 -1.213 1.00 0.47 C ATOM 700 O VAL A 45 2.216 8.327 -0.636 1.00 0.83 O ATOM 701 CB VAL A 45 -0.447 7.462 -2.349 1.00 0.78 C ATOM 702 CG1 VAL A 45 -0.921 6.084 -1.872 1.00 0.77 C ATOM 703 CG2 VAL A 45 -0.849 8.529 -1.316 1.00 0.83 C ATOM 0 H VAL A 45 0.896 5.529 -3.430 1.00 0.66 H new ATOM 0 HA VAL A 45 1.372 8.425 -2.998 1.00 0.62 H new ATOM 0 HB VAL A 45 -0.921 7.688 -3.304 1.00 0.78 H new ATOM 0 HG11 VAL A 45 -2.002 6.100 -1.730 1.00 0.77 H new ATOM 0 HG12 VAL A 45 -0.664 5.332 -2.618 1.00 0.77 H new ATOM 0 HG13 VAL A 45 -0.435 5.839 -0.928 1.00 0.77 H new ATOM 0 HG21 VAL A 45 -1.930 8.512 -1.178 1.00 0.83 H new ATOM 0 HG22 VAL A 45 -0.358 8.319 -0.366 1.00 0.83 H new ATOM 0 HG23 VAL A 45 -0.544 9.513 -1.672 1.00 0.83 H new ATOM 713 N ILE A 46 2.030 6.132 -0.706 1.00 0.36 N ATOM 714 CA ILE A 46 2.752 5.989 0.606 1.00 0.61 C ATOM 715 C ILE A 46 4.267 6.086 0.368 1.00 0.51 C ATOM 716 O ILE A 46 4.973 6.719 1.124 1.00 0.75 O ATOM 717 CB ILE A 46 2.406 4.630 1.274 1.00 1.01 C ATOM 718 CG1 ILE A 46 1.026 4.707 1.934 1.00 1.40 C ATOM 719 CG2 ILE A 46 3.432 4.283 2.370 1.00 1.93 C ATOM 720 CD1 ILE A 46 -0.055 4.383 0.914 1.00 1.47 C ATOM 0 H ILE A 46 1.731 5.257 -1.138 1.00 0.36 H new ATOM 0 HA ILE A 46 2.435 6.790 1.274 1.00 0.61 H new ATOM 0 HB ILE A 46 2.420 3.866 0.497 1.00 1.01 H new ATOM 0 HG12 ILE A 46 0.973 4.007 2.768 1.00 1.40 H new ATOM 0 HG13 ILE A 46 0.864 5.704 2.344 1.00 1.40 H new ATOM 0 HG21 ILE A 46 3.170 3.327 2.824 1.00 1.93 H new ATOM 0 HG22 ILE A 46 4.426 4.215 1.929 1.00 1.93 H new ATOM 0 HG23 ILE A 46 3.426 5.061 3.133 1.00 1.93 H new ATOM 0 HD11 ILE A 46 -1.034 4.440 1.391 1.00 1.47 H new ATOM 0 HD12 ILE A 46 -0.008 5.100 0.094 1.00 1.47 H new ATOM 0 HD13 ILE A 46 0.101 3.377 0.525 1.00 1.47 H new ATOM 732 N ALA A 47 4.769 5.436 -0.656 1.00 0.43 N ATOM 733 CA ALA A 47 6.246 5.457 -0.937 1.00 0.46 C ATOM 734 C ALA A 47 6.784 6.894 -0.879 1.00 0.50 C ATOM 735 O ALA A 47 7.778 7.158 -0.227 1.00 0.58 O ATOM 736 CB ALA A 47 6.506 4.842 -2.307 1.00 0.62 C ATOM 0 H ALA A 47 4.217 4.887 -1.315 1.00 0.43 H new ATOM 0 HA ALA A 47 6.766 4.873 -0.177 1.00 0.46 H new ATOM 0 HB1 ALA A 47 7.576 4.855 -2.515 1.00 0.62 H new ATOM 0 HB2 ALA A 47 6.147 3.813 -2.318 1.00 0.62 H new ATOM 0 HB3 ALA A 47 5.981 5.417 -3.070 1.00 0.62 H new ATOM 742 N LYS A 48 6.107 7.830 -1.499 1.00 0.56 N ATOM 743 CA LYS A 48 6.556 9.253 -1.409 1.00 0.72 C ATOM 744 C LYS A 48 6.304 9.696 0.035 1.00 0.74 C ATOM 745 O LYS A 48 7.098 10.380 0.650 1.00 0.87 O ATOM 746 CB LYS A 48 5.744 10.121 -2.374 1.00 0.85 C ATOM 747 CG LYS A 48 6.329 11.537 -2.407 1.00 1.62 C ATOM 748 CD LYS A 48 6.249 12.092 -3.832 1.00 1.94 C ATOM 749 CE LYS A 48 6.588 13.586 -3.824 1.00 2.79 C ATOM 750 NZ LYS A 48 7.425 13.910 -5.014 1.00 3.59 N ATOM 0 H LYS A 48 5.269 7.671 -2.059 1.00 0.56 H new ATOM 0 HA LYS A 48 7.608 9.354 -1.676 1.00 0.72 H new ATOM 0 HB2 LYS A 48 5.762 9.686 -3.373 1.00 0.85 H new ATOM 0 HB3 LYS A 48 4.701 10.155 -2.059 1.00 0.85 H new ATOM 0 HG2 LYS A 48 5.781 12.184 -1.722 1.00 1.62 H new ATOM 0 HG3 LYS A 48 7.365 11.521 -2.070 1.00 1.62 H new ATOM 0 HD2 LYS A 48 6.941 11.556 -4.481 1.00 1.94 H new ATOM 0 HD3 LYS A 48 5.249 11.938 -4.237 1.00 1.94 H new ATOM 0 HE2 LYS A 48 5.673 14.178 -3.837 1.00 2.79 H new ATOM 0 HE3 LYS A 48 7.121 13.844 -2.909 1.00 2.79 H new ATOM 0 HZ1 LYS A 48 7.656 14.924 -5.010 1.00 3.59 H new ATOM 0 HZ2 LYS A 48 8.304 13.354 -4.982 1.00 3.59 H new ATOM 0 HZ3 LYS A 48 6.900 13.678 -5.881 1.00 3.59 H new ATOM 764 N TYR A 49 5.207 9.244 0.583 1.00 0.74 N ATOM 765 CA TYR A 49 4.852 9.536 2.001 1.00 0.85 C ATOM 766 C TYR A 49 5.935 8.886 2.885 1.00 0.77 C ATOM 767 O TYR A 49 6.637 8.017 2.407 1.00 0.82 O ATOM 768 CB TYR A 49 3.485 8.867 2.255 1.00 1.15 C ATOM 769 CG TYR A 49 2.697 9.565 3.332 1.00 1.14 C ATOM 770 CD1 TYR A 49 2.656 10.962 3.398 1.00 2.47 C ATOM 771 CD2 TYR A 49 2.004 8.800 4.279 1.00 1.26 C ATOM 772 CE1 TYR A 49 1.928 11.587 4.410 1.00 2.88 C ATOM 773 CE2 TYR A 49 1.275 9.430 5.292 1.00 1.32 C ATOM 774 CZ TYR A 49 1.238 10.825 5.359 1.00 1.92 C ATOM 775 OH TYR A 49 0.519 11.450 6.357 1.00 2.45 O ATOM 0 H TYR A 49 4.524 8.668 0.091 1.00 0.74 H new ATOM 0 HA TYR A 49 4.797 10.603 2.217 1.00 0.85 H new ATOM 0 HB2 TYR A 49 2.908 8.863 1.330 1.00 1.15 H new ATOM 0 HB3 TYR A 49 3.640 7.826 2.538 1.00 1.15 H new ATOM 0 HD1 TYR A 49 3.187 11.555 2.667 1.00 2.47 H new ATOM 0 HD2 TYR A 49 2.033 7.722 4.226 1.00 1.26 H new ATOM 0 HE1 TYR A 49 1.897 12.665 4.461 1.00 2.88 H new ATOM 0 HE2 TYR A 49 0.741 8.839 6.022 1.00 1.32 H new ATOM 0 HH TYR A 49 0.938 12.309 6.573 1.00 2.45 H new ATOM 785 N PRO A 50 6.061 9.281 4.145 1.00 0.81 N ATOM 786 CA PRO A 50 7.071 8.665 5.021 1.00 0.90 C ATOM 787 C PRO A 50 6.784 7.163 5.207 1.00 1.02 C ATOM 788 O PRO A 50 7.597 6.456 5.764 1.00 1.22 O ATOM 789 CB PRO A 50 6.965 9.424 6.351 1.00 1.01 C ATOM 790 CG PRO A 50 5.971 10.590 6.137 1.00 1.03 C ATOM 791 CD PRO A 50 5.263 10.342 4.798 1.00 0.95 C ATOM 0 HA PRO A 50 8.075 8.731 4.603 1.00 0.90 H new ATOM 0 HB2 PRO A 50 6.617 8.763 7.144 1.00 1.01 H new ATOM 0 HB3 PRO A 50 7.941 9.802 6.657 1.00 1.01 H new ATOM 0 HG2 PRO A 50 5.248 10.634 6.952 1.00 1.03 H new ATOM 0 HG3 PRO A 50 6.496 11.545 6.124 1.00 1.03 H new ATOM 0 HD2 PRO A 50 4.231 10.026 4.948 1.00 0.95 H new ATOM 0 HD3 PRO A 50 5.234 11.247 4.191 1.00 0.95 H new ATOM 799 N HIS A 51 5.634 6.670 4.751 1.00 1.04 N ATOM 800 CA HIS A 51 5.293 5.213 4.885 1.00 1.28 C ATOM 801 C HIS A 51 5.593 4.706 6.301 1.00 1.09 C ATOM 802 O HIS A 51 5.712 5.488 7.223 1.00 1.55 O ATOM 803 CB HIS A 51 6.050 4.387 3.819 1.00 1.93 C ATOM 804 CG HIS A 51 7.536 4.394 4.067 1.00 1.40 C ATOM 805 ND1 HIS A 51 8.149 3.508 4.939 1.00 2.49 N ATOM 806 CD2 HIS A 51 8.546 5.171 3.552 1.00 2.21 C ATOM 807 CE1 HIS A 51 9.469 3.771 4.924 1.00 3.01 C ATOM 808 NE2 HIS A 51 9.764 4.776 4.095 1.00 2.79 N ATOM 0 H HIS A 51 4.918 7.230 4.289 1.00 1.04 H new ATOM 0 HA HIS A 51 4.223 5.090 4.715 1.00 1.28 H new ATOM 0 HB2 HIS A 51 5.684 3.360 3.825 1.00 1.93 H new ATOM 0 HB3 HIS A 51 5.844 4.793 2.829 1.00 1.93 H new ATOM 0 HD2 HIS A 51 8.414 5.967 2.835 1.00 2.21 H new ATOM 0 HE1 HIS A 51 10.200 3.235 5.511 1.00 3.01 H new ATOM 0 HE2 HIS A 51 10.685 5.169 3.902 1.00 2.79 H new ATOM 816 N LYS A 52 5.688 3.402 6.470 1.00 1.19 N ATOM 817 CA LYS A 52 5.955 2.787 7.817 1.00 1.31 C ATOM 818 C LYS A 52 5.124 3.488 8.904 1.00 1.24 C ATOM 819 O LYS A 52 5.590 3.744 9.998 1.00 2.15 O ATOM 820 CB LYS A 52 7.454 2.870 8.156 1.00 1.83 C ATOM 821 CG LYS A 52 7.908 4.330 8.260 1.00 2.82 C ATOM 822 CD LYS A 52 9.270 4.395 8.958 1.00 3.43 C ATOM 823 CE LYS A 52 10.381 4.488 7.909 1.00 5.31 C ATOM 824 NZ LYS A 52 11.596 5.091 8.527 1.00 6.04 N ATOM 0 H LYS A 52 5.589 2.725 5.714 1.00 1.19 H new ATOM 0 HA LYS A 52 5.663 1.738 7.780 1.00 1.31 H new ATOM 0 HB2 LYS A 52 7.648 2.356 9.098 1.00 1.83 H new ATOM 0 HB3 LYS A 52 8.034 2.358 7.388 1.00 1.83 H new ATOM 0 HG2 LYS A 52 7.976 4.772 7.266 1.00 2.82 H new ATOM 0 HG3 LYS A 52 7.174 4.911 8.818 1.00 2.82 H new ATOM 0 HD2 LYS A 52 9.309 5.259 9.621 1.00 3.43 H new ATOM 0 HD3 LYS A 52 9.415 3.510 9.578 1.00 3.43 H new ATOM 0 HE2 LYS A 52 10.612 3.497 7.519 1.00 5.31 H new ATOM 0 HE3 LYS A 52 10.050 5.094 7.065 1.00 5.31 H new ATOM 0 HZ1 LYS A 52 12.352 5.155 7.816 1.00 6.04 H new ATOM 0 HZ2 LYS A 52 11.370 6.043 8.879 1.00 6.04 H new ATOM 0 HZ3 LYS A 52 11.915 4.496 9.318 1.00 6.04 H new ATOM 838 N ILE A 53 3.902 3.812 8.581 1.00 1.40 N ATOM 839 CA ILE A 53 3.015 4.518 9.550 1.00 1.44 C ATOM 840 C ILE A 53 2.794 3.658 10.796 1.00 1.54 C ATOM 841 O ILE A 53 2.837 2.444 10.742 1.00 1.71 O ATOM 842 CB ILE A 53 1.666 4.798 8.884 1.00 1.43 C ATOM 843 CG1 ILE A 53 1.081 3.489 8.347 1.00 1.72 C ATOM 844 CG2 ILE A 53 1.861 5.779 7.727 1.00 1.85 C ATOM 845 CD1 ILE A 53 -0.393 3.695 7.990 1.00 2.14 C ATOM 0 H ILE A 53 3.475 3.615 7.676 1.00 1.40 H new ATOM 0 HA ILE A 53 3.488 5.454 9.847 1.00 1.44 H new ATOM 0 HB ILE A 53 0.983 5.230 9.616 1.00 1.43 H new ATOM 0 HG12 ILE A 53 1.637 3.164 7.467 1.00 1.72 H new ATOM 0 HG13 ILE A 53 1.178 2.702 9.094 1.00 1.72 H new ATOM 0 HG21 ILE A 53 0.900 5.978 7.253 1.00 1.85 H new ATOM 0 HG22 ILE A 53 2.278 6.711 8.107 1.00 1.85 H new ATOM 0 HG23 ILE A 53 2.544 5.347 6.995 1.00 1.85 H new ATOM 0 HD11 ILE A 53 -0.809 2.763 7.608 1.00 2.14 H new ATOM 0 HD12 ILE A 53 -0.944 4.000 8.880 1.00 2.14 H new ATOM 0 HD13 ILE A 53 -0.478 4.469 7.228 1.00 2.14 H new ATOM 857 N LYS A 54 2.549 4.289 11.915 1.00 1.64 N ATOM 858 CA LYS A 54 2.309 3.531 13.176 1.00 1.84 C ATOM 859 C LYS A 54 0.811 3.251 13.314 1.00 1.76 C ATOM 860 O LYS A 54 0.406 2.246 13.866 1.00 2.08 O ATOM 861 CB LYS A 54 2.786 4.364 14.369 1.00 2.24 C ATOM 862 CG LYS A 54 2.867 3.479 15.613 1.00 2.71 C ATOM 863 CD LYS A 54 3.471 4.279 16.768 1.00 3.15 C ATOM 864 CE LYS A 54 3.170 3.576 18.093 1.00 4.10 C ATOM 865 NZ LYS A 54 3.625 4.432 19.224 1.00 4.48 N ATOM 0 H LYS A 54 2.505 5.304 12.008 1.00 1.64 H new ATOM 0 HA LYS A 54 2.857 2.589 13.151 1.00 1.84 H new ATOM 0 HB2 LYS A 54 3.763 4.798 14.155 1.00 2.24 H new ATOM 0 HB3 LYS A 54 2.100 5.193 14.544 1.00 2.24 H new ATOM 0 HG2 LYS A 54 1.873 3.122 15.884 1.00 2.71 H new ATOM 0 HG3 LYS A 54 3.477 2.599 15.408 1.00 2.71 H new ATOM 0 HD2 LYS A 54 4.548 4.375 16.633 1.00 3.15 H new ATOM 0 HD3 LYS A 54 3.060 5.288 16.779 1.00 3.15 H new ATOM 0 HE2 LYS A 54 2.101 3.380 18.178 1.00 4.10 H new ATOM 0 HE3 LYS A 54 3.675 2.611 18.128 1.00 4.10 H new ATOM 0 HZ1 LYS A 54 3.421 3.954 20.125 1.00 4.48 H new ATOM 0 HZ2 LYS A 54 4.649 4.597 19.144 1.00 4.48 H new ATOM 0 HZ3 LYS A 54 3.124 5.343 19.194 1.00 4.48 H new ATOM 879 N SER A 55 -0.011 4.138 12.812 1.00 1.75 N ATOM 880 CA SER A 55 -1.487 3.942 12.903 1.00 1.84 C ATOM 881 C SER A 55 -2.030 3.528 11.532 1.00 1.68 C ATOM 882 O SER A 55 -1.279 3.293 10.604 1.00 2.52 O ATOM 883 CB SER A 55 -2.146 5.251 13.342 1.00 2.21 C ATOM 884 OG SER A 55 -1.570 6.331 12.618 1.00 3.59 O ATOM 0 H SER A 55 0.281 4.994 12.340 1.00 1.75 H new ATOM 0 HA SER A 55 -1.709 3.162 13.631 1.00 1.84 H new ATOM 0 HB2 SER A 55 -3.220 5.209 13.162 1.00 2.21 H new ATOM 0 HB3 SER A 55 -2.007 5.400 14.413 1.00 2.21 H new ATOM 0 HG SER A 55 -1.991 7.172 12.895 1.00 3.59 H new ATOM 890 N GLY A 56 -3.330 3.436 11.401 1.00 1.33 N ATOM 891 CA GLY A 56 -3.931 3.035 10.093 1.00 1.31 C ATOM 892 C GLY A 56 -4.684 4.217 9.471 1.00 1.16 C ATOM 893 O GLY A 56 -4.923 4.245 8.278 1.00 1.33 O ATOM 0 H GLY A 56 -4.002 3.622 12.146 1.00 1.33 H new ATOM 0 HA2 GLY A 56 -3.149 2.695 9.414 1.00 1.31 H new ATOM 0 HA3 GLY A 56 -4.612 2.197 10.239 1.00 1.31 H new ATOM 897 N ALA A 57 -5.066 5.189 10.265 1.00 1.09 N ATOM 898 CA ALA A 57 -5.809 6.364 9.717 1.00 1.14 C ATOM 899 C ALA A 57 -4.937 7.105 8.697 1.00 0.98 C ATOM 900 O ALA A 57 -5.441 7.759 7.803 1.00 1.01 O ATOM 901 CB ALA A 57 -6.171 7.313 10.861 1.00 1.35 C ATOM 0 H ALA A 57 -4.894 5.218 11.270 1.00 1.09 H new ATOM 0 HA ALA A 57 -6.717 6.016 9.225 1.00 1.14 H new ATOM 0 HB1 ALA A 57 -6.713 8.171 10.464 1.00 1.35 H new ATOM 0 HB2 ALA A 57 -6.798 6.790 11.583 1.00 1.35 H new ATOM 0 HB3 ALA A 57 -5.260 7.655 11.352 1.00 1.35 H new ATOM 907 N GLU A 58 -3.637 7.014 8.828 1.00 0.91 N ATOM 908 CA GLU A 58 -2.731 7.717 7.870 1.00 0.85 C ATOM 909 C GLU A 58 -2.896 7.122 6.468 1.00 0.73 C ATOM 910 O GLU A 58 -2.764 7.809 5.472 1.00 0.84 O ATOM 911 CB GLU A 58 -1.281 7.555 8.329 1.00 0.94 C ATOM 912 CG GLU A 58 -1.116 8.162 9.724 1.00 1.52 C ATOM 913 CD GLU A 58 0.371 8.358 10.025 1.00 2.14 C ATOM 914 OE1 GLU A 58 1.043 7.368 10.261 1.00 2.96 O ATOM 915 OE2 GLU A 58 0.812 9.495 10.015 1.00 3.03 O ATOM 0 H GLU A 58 -3.164 6.482 9.559 1.00 0.91 H new ATOM 0 HA GLU A 58 -2.988 8.776 7.841 1.00 0.85 H new ATOM 0 HB2 GLU A 58 -1.010 6.499 8.346 1.00 0.94 H new ATOM 0 HB3 GLU A 58 -0.609 8.046 7.625 1.00 0.94 H new ATOM 0 HG2 GLU A 58 -1.638 9.117 9.780 1.00 1.52 H new ATOM 0 HG3 GLU A 58 -1.566 7.509 10.472 1.00 1.52 H new ATOM 922 N ALA A 59 -3.180 5.848 6.386 1.00 0.68 N ATOM 923 CA ALA A 59 -3.355 5.198 5.052 1.00 0.68 C ATOM 924 C ALA A 59 -4.763 5.482 4.517 1.00 0.71 C ATOM 925 O ALA A 59 -4.994 5.448 3.322 1.00 0.85 O ATOM 926 CB ALA A 59 -3.158 3.688 5.194 1.00 0.94 C ATOM 0 H ALA A 59 -3.299 5.228 7.187 1.00 0.68 H new ATOM 0 HA ALA A 59 -2.619 5.600 4.355 1.00 0.68 H new ATOM 0 HB1 ALA A 59 -3.285 3.211 4.222 1.00 0.94 H new ATOM 0 HB2 ALA A 59 -2.155 3.486 5.569 1.00 0.94 H new ATOM 0 HB3 ALA A 59 -3.894 3.289 5.893 1.00 0.94 H new ATOM 932 N LYS A 60 -5.704 5.754 5.387 1.00 0.76 N ATOM 933 CA LYS A 60 -7.097 6.032 4.929 1.00 0.96 C ATOM 934 C LYS A 60 -7.176 7.436 4.319 1.00 0.96 C ATOM 935 O LYS A 60 -7.887 7.658 3.356 1.00 1.18 O ATOM 936 CB LYS A 60 -8.053 5.943 6.121 1.00 1.13 C ATOM 937 CG LYS A 60 -9.415 5.430 5.649 1.00 1.56 C ATOM 938 CD LYS A 60 -10.363 5.317 6.844 1.00 1.78 C ATOM 939 CE LYS A 60 -10.263 3.914 7.446 1.00 2.57 C ATOM 940 NZ LYS A 60 -11.580 3.529 8.027 1.00 3.08 N ATOM 0 H LYS A 60 -5.565 5.795 6.397 1.00 0.76 H new ATOM 0 HA LYS A 60 -7.379 5.296 4.176 1.00 0.96 H new ATOM 0 HB2 LYS A 60 -7.644 5.275 6.879 1.00 1.13 H new ATOM 0 HB3 LYS A 60 -8.163 6.923 6.586 1.00 1.13 H new ATOM 0 HG2 LYS A 60 -9.832 6.108 4.904 1.00 1.56 H new ATOM 0 HG3 LYS A 60 -9.302 4.458 5.168 1.00 1.56 H new ATOM 0 HD2 LYS A 60 -10.109 6.065 7.595 1.00 1.78 H new ATOM 0 HD3 LYS A 60 -11.387 5.517 6.529 1.00 1.78 H new ATOM 0 HE2 LYS A 60 -9.968 3.198 6.679 1.00 2.57 H new ATOM 0 HE3 LYS A 60 -9.493 3.891 8.217 1.00 2.57 H new ATOM 0 HZ1 LYS A 60 -11.513 2.575 8.437 1.00 3.08 H new ATOM 0 HZ2 LYS A 60 -11.843 4.207 8.770 1.00 3.08 H new ATOM 0 HZ3 LYS A 60 -12.304 3.535 7.280 1.00 3.08 H new ATOM 954 N LYS A 61 -6.459 8.382 4.874 1.00 0.88 N ATOM 955 CA LYS A 61 -6.501 9.772 4.328 1.00 1.08 C ATOM 956 C LYS A 61 -5.763 9.823 2.986 1.00 1.03 C ATOM 957 O LYS A 61 -6.203 10.472 2.056 1.00 1.38 O ATOM 958 CB LYS A 61 -5.849 10.744 5.322 1.00 1.20 C ATOM 959 CG LYS A 61 -4.377 10.376 5.543 1.00 1.35 C ATOM 960 CD LYS A 61 -3.769 11.303 6.600 1.00 1.54 C ATOM 961 CE LYS A 61 -2.319 11.625 6.227 1.00 2.01 C ATOM 962 NZ LYS A 61 -1.996 13.019 6.643 1.00 2.51 N ATOM 0 H LYS A 61 -5.848 8.251 5.680 1.00 0.88 H new ATOM 0 HA LYS A 61 -7.540 10.066 4.176 1.00 1.08 H new ATOM 0 HB2 LYS A 61 -5.923 11.764 4.944 1.00 1.20 H new ATOM 0 HB3 LYS A 61 -6.384 10.716 6.271 1.00 1.20 H new ATOM 0 HG2 LYS A 61 -4.296 9.338 5.865 1.00 1.35 H new ATOM 0 HG3 LYS A 61 -3.825 10.464 4.607 1.00 1.35 H new ATOM 0 HD2 LYS A 61 -4.350 12.223 6.670 1.00 1.54 H new ATOM 0 HD3 LYS A 61 -3.806 10.828 7.580 1.00 1.54 H new ATOM 0 HE2 LYS A 61 -1.643 10.923 6.714 1.00 2.01 H new ATOM 0 HE3 LYS A 61 -2.175 11.512 5.152 1.00 2.01 H new ATOM 0 HZ1 LYS A 61 -0.966 13.122 6.742 1.00 2.51 H new ATOM 0 HZ2 LYS A 61 -2.343 13.685 5.923 1.00 2.51 H new ATOM 0 HZ3 LYS A 61 -2.454 13.224 7.554 1.00 2.51 H new ATOM 976 N LEU A 62 -4.646 9.145 2.881 1.00 0.73 N ATOM 977 CA LEU A 62 -3.871 9.151 1.602 1.00 0.79 C ATOM 978 C LEU A 62 -4.762 8.626 0.452 1.00 1.11 C ATOM 979 O LEU A 62 -5.097 7.458 0.442 1.00 1.49 O ATOM 980 CB LEU A 62 -2.650 8.237 1.750 1.00 0.86 C ATOM 981 CG LEU A 62 -1.764 8.745 2.892 1.00 1.07 C ATOM 982 CD1 LEU A 62 -0.896 7.597 3.414 1.00 1.36 C ATOM 983 CD2 LEU A 62 -0.862 9.870 2.380 1.00 1.21 C ATOM 0 H LEU A 62 -4.237 8.586 3.629 1.00 0.73 H new ATOM 0 HA LEU A 62 -3.549 10.168 1.377 1.00 0.79 H new ATOM 0 HB2 LEU A 62 -2.970 7.215 1.952 1.00 0.86 H new ATOM 0 HB3 LEU A 62 -2.084 8.216 0.819 1.00 0.86 H new ATOM 0 HG LEU A 62 -2.394 9.122 3.697 1.00 1.07 H new ATOM 0 HD11 LEU A 62 -0.265 7.958 4.227 1.00 1.36 H new ATOM 0 HD12 LEU A 62 -1.536 6.794 3.781 1.00 1.36 H new ATOM 0 HD13 LEU A 62 -0.268 7.220 2.607 1.00 1.36 H new ATOM 0 HD21 LEU A 62 -0.232 10.230 3.194 1.00 1.21 H new ATOM 0 HD22 LEU A 62 -0.233 9.493 1.574 1.00 1.21 H new ATOM 0 HD23 LEU A 62 -1.478 10.689 2.008 1.00 1.21 H new ATOM 995 N PRO A 63 -5.142 9.486 -0.488 1.00 1.25 N ATOM 996 CA PRO A 63 -6.000 9.061 -1.612 1.00 1.67 C ATOM 997 C PRO A 63 -5.276 8.022 -2.474 1.00 1.80 C ATOM 998 O PRO A 63 -4.063 7.930 -2.462 1.00 2.70 O ATOM 999 CB PRO A 63 -6.267 10.341 -2.420 1.00 1.88 C ATOM 1000 CG PRO A 63 -5.480 11.495 -1.751 1.00 1.83 C ATOM 1001 CD PRO A 63 -4.761 10.919 -0.521 1.00 1.39 C ATOM 0 HA PRO A 63 -6.924 8.596 -1.268 1.00 1.67 H new ATOM 0 HB2 PRO A 63 -5.951 10.212 -3.455 1.00 1.88 H new ATOM 0 HB3 PRO A 63 -7.333 10.566 -2.438 1.00 1.88 H new ATOM 0 HG2 PRO A 63 -4.760 11.922 -2.449 1.00 1.83 H new ATOM 0 HG3 PRO A 63 -6.155 12.299 -1.458 1.00 1.83 H new ATOM 0 HD2 PRO A 63 -3.681 11.038 -0.604 1.00 1.39 H new ATOM 0 HD3 PRO A 63 -5.069 11.430 0.391 1.00 1.39 H new ATOM 1009 N GLY A 64 -6.016 7.247 -3.227 1.00 1.96 N ATOM 1010 CA GLY A 64 -5.383 6.216 -4.102 1.00 2.15 C ATOM 1011 C GLY A 64 -5.365 4.859 -3.392 1.00 1.90 C ATOM 1012 O GLY A 64 -5.321 3.822 -4.029 1.00 2.15 O ATOM 0 H GLY A 64 -7.034 7.285 -3.273 1.00 1.96 H new ATOM 0 HA2 GLY A 64 -5.933 6.137 -5.040 1.00 2.15 H new ATOM 0 HA3 GLY A 64 -4.366 6.517 -4.354 1.00 2.15 H new ATOM 1016 N VAL A 65 -5.391 4.853 -2.081 1.00 1.65 N ATOM 1017 CA VAL A 65 -5.366 3.555 -1.334 1.00 1.63 C ATOM 1018 C VAL A 65 -6.748 3.309 -0.724 1.00 1.92 C ATOM 1019 O VAL A 65 -7.093 3.870 0.300 1.00 2.40 O ATOM 1020 CB VAL A 65 -4.310 3.585 -0.205 1.00 1.51 C ATOM 1021 CG1 VAL A 65 -3.781 2.162 0.037 1.00 1.61 C ATOM 1022 CG2 VAL A 65 -3.133 4.501 -0.582 1.00 1.61 C ATOM 0 H VAL A 65 -5.428 5.688 -1.497 1.00 1.65 H new ATOM 0 HA VAL A 65 -5.105 2.756 -2.028 1.00 1.63 H new ATOM 0 HB VAL A 65 -4.781 3.971 0.699 1.00 1.51 H new ATOM 0 HG11 VAL A 65 -3.036 2.181 0.833 1.00 1.61 H new ATOM 0 HG12 VAL A 65 -4.606 1.512 0.328 1.00 1.61 H new ATOM 0 HG13 VAL A 65 -3.325 1.783 -0.878 1.00 1.61 H new ATOM 0 HG21 VAL A 65 -2.403 4.507 0.227 1.00 1.61 H new ATOM 0 HG22 VAL A 65 -2.662 4.132 -1.493 1.00 1.61 H new ATOM 0 HG23 VAL A 65 -3.499 5.514 -0.747 1.00 1.61 H new ATOM 1032 N GLY A 66 -7.542 2.478 -1.351 1.00 2.20 N ATOM 1033 CA GLY A 66 -8.909 2.190 -0.822 1.00 2.70 C ATOM 1034 C GLY A 66 -8.805 1.556 0.567 1.00 1.77 C ATOM 1035 O GLY A 66 -7.731 1.446 1.129 1.00 2.77 O ATOM 0 H GLY A 66 -7.300 1.985 -2.210 1.00 2.20 H new ATOM 0 HA2 GLY A 66 -9.490 3.111 -0.769 1.00 2.70 H new ATOM 0 HA3 GLY A 66 -9.437 1.519 -1.499 1.00 2.70 H new ATOM 1039 N THR A 67 -9.916 1.142 1.121 1.00 1.41 N ATOM 1040 CA THR A 67 -9.896 0.513 2.474 1.00 2.00 C ATOM 1041 C THR A 67 -9.361 -0.917 2.369 1.00 1.97 C ATOM 1042 O THR A 67 -8.783 -1.440 3.303 1.00 3.29 O ATOM 1043 CB THR A 67 -11.318 0.484 3.042 1.00 3.29 C ATOM 1044 OG1 THR A 67 -11.943 1.739 2.811 1.00 3.78 O ATOM 1045 CG2 THR A 67 -11.264 0.205 4.544 1.00 4.90 C ATOM 0 H THR A 67 -10.839 1.213 0.692 1.00 1.41 H new ATOM 0 HA THR A 67 -9.250 1.093 3.133 1.00 2.00 H new ATOM 0 HB THR A 67 -11.891 -0.303 2.551 1.00 3.29 H new ATOM 0 HG1 THR A 67 -12.854 1.722 3.172 1.00 3.78 H new ATOM 0 HG21 THR A 67 -12.277 0.185 4.947 1.00 4.90 H new ATOM 0 HG22 THR A 67 -10.785 -0.758 4.718 1.00 4.90 H new ATOM 0 HG23 THR A 67 -10.692 0.990 5.039 1.00 4.90 H new ATOM 1053 N LYS A 68 -9.547 -1.553 1.237 1.00 1.16 N ATOM 1054 CA LYS A 68 -9.050 -2.951 1.063 1.00 1.09 C ATOM 1055 C LYS A 68 -7.528 -2.977 1.232 1.00 0.93 C ATOM 1056 O LYS A 68 -6.986 -3.829 1.912 1.00 1.00 O ATOM 1057 CB LYS A 68 -9.415 -3.451 -0.336 1.00 1.33 C ATOM 1058 CG LYS A 68 -10.938 -3.476 -0.490 1.00 1.84 C ATOM 1059 CD LYS A 68 -11.463 -4.877 -0.167 1.00 2.30 C ATOM 1060 CE LYS A 68 -12.714 -5.158 -1.003 1.00 3.06 C ATOM 1061 NZ LYS A 68 -12.800 -6.618 -1.290 1.00 3.97 N ATOM 0 H LYS A 68 -10.023 -1.161 0.425 1.00 1.16 H new ATOM 0 HA LYS A 68 -9.510 -3.596 1.812 1.00 1.09 H new ATOM 0 HB2 LYS A 68 -8.973 -2.802 -1.092 1.00 1.33 H new ATOM 0 HB3 LYS A 68 -9.007 -4.449 -0.495 1.00 1.33 H new ATOM 0 HG2 LYS A 68 -11.393 -2.743 0.176 1.00 1.84 H new ATOM 0 HG3 LYS A 68 -11.216 -3.198 -1.507 1.00 1.84 H new ATOM 0 HD2 LYS A 68 -10.696 -5.622 -0.379 1.00 2.30 H new ATOM 0 HD3 LYS A 68 -11.697 -4.953 0.895 1.00 2.30 H new ATOM 0 HE2 LYS A 68 -13.604 -4.828 -0.467 1.00 3.06 H new ATOM 0 HE3 LYS A 68 -12.676 -4.595 -1.935 1.00 3.06 H new ATOM 0 HZ1 LYS A 68 -13.650 -6.811 -1.858 1.00 3.97 H new ATOM 0 HZ2 LYS A 68 -11.955 -6.918 -1.817 1.00 3.97 H new ATOM 0 HZ3 LYS A 68 -12.855 -7.145 -0.395 1.00 3.97 H new ATOM 1075 N ILE A 69 -6.841 -2.048 0.620 1.00 0.83 N ATOM 1076 CA ILE A 69 -5.354 -2.005 0.740 1.00 0.73 C ATOM 1077 C ILE A 69 -4.971 -1.364 2.074 1.00 0.66 C ATOM 1078 O ILE A 69 -3.946 -1.675 2.647 1.00 0.72 O ATOM 1079 CB ILE A 69 -4.771 -1.180 -0.409 1.00 0.68 C ATOM 1080 CG1 ILE A 69 -5.288 -1.722 -1.751 1.00 0.80 C ATOM 1081 CG2 ILE A 69 -3.240 -1.254 -0.372 1.00 0.79 C ATOM 1082 CD1 ILE A 69 -4.848 -3.179 -1.951 1.00 2.56 C ATOM 0 H ILE A 69 -7.248 -1.314 0.040 1.00 0.83 H new ATOM 0 HA ILE A 69 -4.956 -3.019 0.695 1.00 0.73 H new ATOM 0 HB ILE A 69 -5.082 -0.141 -0.301 1.00 0.68 H new ATOM 0 HG12 ILE A 69 -6.376 -1.658 -1.781 1.00 0.80 H new ATOM 0 HG13 ILE A 69 -4.910 -1.107 -2.568 1.00 0.80 H new ATOM 0 HG21 ILE A 69 -2.827 -0.666 -1.191 1.00 0.79 H new ATOM 0 HG22 ILE A 69 -2.879 -0.857 0.577 1.00 0.79 H new ATOM 0 HG23 ILE A 69 -2.923 -2.292 -0.475 1.00 0.79 H new ATOM 0 HD11 ILE A 69 -5.224 -3.545 -2.907 1.00 2.56 H new ATOM 0 HD12 ILE A 69 -3.759 -3.235 -1.944 1.00 2.56 H new ATOM 0 HD13 ILE A 69 -5.248 -3.794 -1.145 1.00 2.56 H new ATOM 1094 N ALA A 70 -5.791 -0.471 2.573 1.00 0.62 N ATOM 1095 CA ALA A 70 -5.482 0.196 3.873 1.00 0.67 C ATOM 1096 C ALA A 70 -5.401 -0.855 4.983 1.00 0.80 C ATOM 1097 O ALA A 70 -4.681 -0.693 5.949 1.00 0.91 O ATOM 1098 CB ALA A 70 -6.586 1.202 4.203 1.00 0.74 C ATOM 0 H ALA A 70 -6.663 -0.176 2.133 1.00 0.62 H new ATOM 0 HA ALA A 70 -4.526 0.715 3.796 1.00 0.67 H new ATOM 0 HB1 ALA A 70 -6.362 1.690 5.152 1.00 0.74 H new ATOM 0 HB2 ALA A 70 -6.643 1.952 3.414 1.00 0.74 H new ATOM 0 HB3 ALA A 70 -7.541 0.682 4.279 1.00 0.74 H new ATOM 1104 N GLU A 71 -6.135 -1.931 4.847 1.00 0.85 N ATOM 1105 CA GLU A 71 -6.105 -2.999 5.887 1.00 1.03 C ATOM 1106 C GLU A 71 -4.788 -3.772 5.781 1.00 0.97 C ATOM 1107 O GLU A 71 -4.225 -4.189 6.776 1.00 1.01 O ATOM 1108 CB GLU A 71 -7.280 -3.957 5.673 1.00 1.27 C ATOM 1109 CG GLU A 71 -7.787 -4.462 7.028 1.00 1.93 C ATOM 1110 CD GLU A 71 -9.316 -4.529 7.015 1.00 2.37 C ATOM 1111 OE1 GLU A 71 -9.935 -3.486 7.138 1.00 3.48 O ATOM 1112 OE2 GLU A 71 -9.840 -5.622 6.880 1.00 2.80 O ATOM 0 H GLU A 71 -6.755 -2.114 4.058 1.00 0.85 H new ATOM 0 HA GLU A 71 -6.184 -2.547 6.876 1.00 1.03 H new ATOM 0 HB2 GLU A 71 -8.083 -3.449 5.139 1.00 1.27 H new ATOM 0 HB3 GLU A 71 -6.968 -4.798 5.054 1.00 1.27 H new ATOM 0 HG2 GLU A 71 -7.372 -5.448 7.238 1.00 1.93 H new ATOM 0 HG3 GLU A 71 -7.449 -3.798 7.824 1.00 1.93 H new ATOM 1119 N LYS A 72 -4.294 -3.960 4.583 1.00 0.93 N ATOM 1120 CA LYS A 72 -3.011 -4.700 4.407 1.00 0.97 C ATOM 1121 C LYS A 72 -1.872 -3.878 5.013 1.00 0.86 C ATOM 1122 O LYS A 72 -0.942 -4.416 5.583 1.00 0.94 O ATOM 1123 CB LYS A 72 -2.745 -4.924 2.915 1.00 1.05 C ATOM 1124 CG LYS A 72 -3.313 -6.286 2.485 1.00 1.54 C ATOM 1125 CD LYS A 72 -2.267 -7.050 1.666 1.00 1.58 C ATOM 1126 CE LYS A 72 -2.395 -8.549 1.946 1.00 2.43 C ATOM 1127 NZ LYS A 72 -1.695 -9.317 0.878 1.00 2.75 N ATOM 0 H LYS A 72 -4.726 -3.632 3.719 1.00 0.93 H new ATOM 0 HA LYS A 72 -3.074 -5.666 4.908 1.00 0.97 H new ATOM 0 HB2 LYS A 72 -3.204 -4.127 2.330 1.00 1.05 H new ATOM 0 HB3 LYS A 72 -1.674 -4.887 2.717 1.00 1.05 H new ATOM 0 HG2 LYS A 72 -3.595 -6.866 3.364 1.00 1.54 H new ATOM 0 HG3 LYS A 72 -4.217 -6.143 1.894 1.00 1.54 H new ATOM 0 HD2 LYS A 72 -2.408 -6.854 0.603 1.00 1.58 H new ATOM 0 HD3 LYS A 72 -1.265 -6.705 1.923 1.00 1.58 H new ATOM 0 HE2 LYS A 72 -1.966 -8.786 2.919 1.00 2.43 H new ATOM 0 HE3 LYS A 72 -3.446 -8.834 1.984 1.00 2.43 H new ATOM 0 HZ1 LYS A 72 -1.782 -10.336 1.069 1.00 2.75 H new ATOM 0 HZ2 LYS A 72 -2.124 -9.099 -0.044 1.00 2.75 H new ATOM 0 HZ3 LYS A 72 -0.689 -9.053 0.863 1.00 2.75 H new ATOM 1141 N ILE A 73 -1.946 -2.576 4.901 1.00 0.72 N ATOM 1142 CA ILE A 73 -0.879 -1.706 5.476 1.00 0.66 C ATOM 1143 C ILE A 73 -0.872 -1.878 6.997 1.00 0.67 C ATOM 1144 O ILE A 73 0.152 -2.157 7.601 1.00 0.78 O ATOM 1145 CB ILE A 73 -1.165 -0.243 5.113 1.00 0.62 C ATOM 1146 CG1 ILE A 73 -1.242 -0.108 3.588 1.00 0.79 C ATOM 1147 CG2 ILE A 73 -0.047 0.661 5.651 1.00 0.68 C ATOM 1148 CD1 ILE A 73 -1.672 1.313 3.220 1.00 1.65 C ATOM 0 H ILE A 73 -2.703 -2.077 4.434 1.00 0.72 H new ATOM 0 HA ILE A 73 0.094 -1.986 5.073 1.00 0.66 H new ATOM 0 HB ILE A 73 -2.112 0.060 5.560 1.00 0.62 H new ATOM 0 HG12 ILE A 73 -0.272 -0.332 3.144 1.00 0.79 H new ATOM 0 HG13 ILE A 73 -1.952 -0.830 3.184 1.00 0.79 H new ATOM 0 HG21 ILE A 73 -0.259 1.697 5.388 1.00 0.68 H new ATOM 0 HG22 ILE A 73 0.008 0.565 6.735 1.00 0.68 H new ATOM 0 HG23 ILE A 73 0.905 0.363 5.212 1.00 0.68 H new ATOM 0 HD11 ILE A 73 -1.726 1.407 2.135 1.00 1.65 H new ATOM 0 HD12 ILE A 73 -2.651 1.520 3.652 1.00 1.65 H new ATOM 0 HD13 ILE A 73 -0.945 2.026 3.610 1.00 1.65 H new ATOM 1160 N ASP A 74 -2.016 -1.733 7.616 1.00 0.88 N ATOM 1161 CA ASP A 74 -2.102 -1.905 9.094 1.00 1.04 C ATOM 1162 C ASP A 74 -1.690 -3.335 9.471 1.00 1.17 C ATOM 1163 O ASP A 74 -1.349 -3.605 10.605 1.00 1.36 O ATOM 1164 CB ASP A 74 -3.540 -1.651 9.552 1.00 1.23 C ATOM 1165 CG ASP A 74 -3.740 -0.157 9.807 1.00 2.16 C ATOM 1166 OD1 ASP A 74 -3.905 0.572 8.842 1.00 3.27 O ATOM 1167 OD2 ASP A 74 -3.724 0.235 10.962 1.00 2.84 O ATOM 0 H ASP A 74 -2.897 -1.502 7.157 1.00 0.88 H new ATOM 0 HA ASP A 74 -1.433 -1.196 9.581 1.00 1.04 H new ATOM 0 HB2 ASP A 74 -4.241 -1.998 8.793 1.00 1.23 H new ATOM 0 HB3 ASP A 74 -3.748 -2.216 10.460 1.00 1.23 H new ATOM 1172 N GLU A 75 -1.720 -4.252 8.529 1.00 1.15 N ATOM 1173 CA GLU A 75 -1.329 -5.660 8.832 1.00 1.36 C ATOM 1174 C GLU A 75 0.197 -5.763 8.906 1.00 1.23 C ATOM 1175 O GLU A 75 0.737 -6.484 9.724 1.00 1.33 O ATOM 1176 CB GLU A 75 -1.851 -6.583 7.729 1.00 1.58 C ATOM 1177 CG GLU A 75 -3.200 -7.170 8.149 1.00 2.60 C ATOM 1178 CD GLU A 75 -3.993 -7.574 6.904 1.00 3.03 C ATOM 1179 OE1 GLU A 75 -4.600 -6.701 6.304 1.00 4.34 O ATOM 1180 OE2 GLU A 75 -3.981 -8.747 6.573 1.00 3.01 O ATOM 0 H GLU A 75 -2.000 -4.081 7.563 1.00 1.15 H new ATOM 0 HA GLU A 75 -1.759 -5.958 9.788 1.00 1.36 H new ATOM 0 HB2 GLU A 75 -1.958 -6.028 6.797 1.00 1.58 H new ATOM 0 HB3 GLU A 75 -1.136 -7.384 7.542 1.00 1.58 H new ATOM 0 HG2 GLU A 75 -3.047 -8.037 8.792 1.00 2.60 H new ATOM 0 HG3 GLU A 75 -3.762 -6.438 8.729 1.00 2.60 H new ATOM 1187 N PHE A 76 0.897 -5.045 8.058 1.00 1.07 N ATOM 1188 CA PHE A 76 2.393 -5.097 8.079 1.00 1.07 C ATOM 1189 C PHE A 76 2.899 -4.645 9.438 1.00 1.05 C ATOM 1190 O PHE A 76 3.851 -5.181 9.973 1.00 1.14 O ATOM 1191 CB PHE A 76 2.979 -4.167 7.002 1.00 1.18 C ATOM 1192 CG PHE A 76 2.255 -4.315 5.672 1.00 1.19 C ATOM 1193 CD1 PHE A 76 1.645 -5.526 5.301 1.00 2.51 C ATOM 1194 CD2 PHE A 76 2.208 -3.220 4.799 1.00 1.82 C ATOM 1195 CE1 PHE A 76 0.993 -5.634 4.067 1.00 2.78 C ATOM 1196 CE2 PHE A 76 1.555 -3.330 3.566 1.00 2.08 C ATOM 1197 CZ PHE A 76 0.948 -4.536 3.201 1.00 1.97 C ATOM 0 H PHE A 76 0.496 -4.426 7.353 1.00 1.07 H new ATOM 0 HA PHE A 76 2.705 -6.122 7.881 1.00 1.07 H new ATOM 0 HB2 PHE A 76 2.912 -3.133 7.339 1.00 1.18 H new ATOM 0 HB3 PHE A 76 4.037 -4.390 6.866 1.00 1.18 H new ATOM 0 HD1 PHE A 76 1.679 -6.374 5.969 1.00 2.51 H new ATOM 0 HD2 PHE A 76 2.677 -2.288 5.078 1.00 1.82 H new ATOM 0 HE1 PHE A 76 0.525 -6.565 3.783 1.00 2.78 H new ATOM 0 HE2 PHE A 76 1.520 -2.483 2.896 1.00 2.08 H new ATOM 0 HZ PHE A 76 0.444 -4.620 2.250 1.00 1.97 H new ATOM 1207 N LEU A 77 2.283 -3.641 9.978 1.00 1.10 N ATOM 1208 CA LEU A 77 2.727 -3.100 11.290 1.00 1.28 C ATOM 1209 C LEU A 77 1.963 -3.765 12.444 1.00 1.39 C ATOM 1210 O LEU A 77 2.354 -3.657 13.591 1.00 2.00 O ATOM 1211 CB LEU A 77 2.504 -1.587 11.290 1.00 1.45 C ATOM 1212 CG LEU A 77 3.126 -0.983 10.017 1.00 1.25 C ATOM 1213 CD1 LEU A 77 2.216 0.106 9.462 1.00 1.76 C ATOM 1214 CD2 LEU A 77 4.499 -0.403 10.343 1.00 2.22 C ATOM 0 H LEU A 77 1.482 -3.164 9.565 1.00 1.10 H new ATOM 0 HA LEU A 77 3.785 -3.316 11.437 1.00 1.28 H new ATOM 0 HB2 LEU A 77 1.438 -1.365 11.329 1.00 1.45 H new ATOM 0 HB3 LEU A 77 2.955 -1.141 12.176 1.00 1.45 H new ATOM 0 HG LEU A 77 3.238 -1.764 9.265 1.00 1.25 H new ATOM 0 HD11 LEU A 77 2.662 0.529 8.562 1.00 1.76 H new ATOM 0 HD12 LEU A 77 1.243 -0.322 9.219 1.00 1.76 H new ATOM 0 HD13 LEU A 77 2.091 0.891 10.208 1.00 1.76 H new ATOM 0 HD21 LEU A 77 4.937 0.024 9.441 1.00 2.22 H new ATOM 0 HD22 LEU A 77 4.395 0.375 11.099 1.00 2.22 H new ATOM 0 HD23 LEU A 77 5.147 -1.193 10.722 1.00 2.22 H new ATOM 1226 N ALA A 78 0.880 -4.451 12.157 1.00 1.18 N ATOM 1227 CA ALA A 78 0.101 -5.121 13.244 1.00 1.29 C ATOM 1228 C ALA A 78 0.596 -6.560 13.451 1.00 1.57 C ATOM 1229 O ALA A 78 -0.106 -7.381 14.013 1.00 2.45 O ATOM 1230 CB ALA A 78 -1.381 -5.149 12.867 1.00 1.79 C ATOM 0 H ALA A 78 0.504 -4.575 11.217 1.00 1.18 H new ATOM 0 HA ALA A 78 0.240 -4.561 14.169 1.00 1.29 H new ATOM 0 HB1 ALA A 78 -1.949 -5.637 13.659 1.00 1.79 H new ATOM 0 HB2 ALA A 78 -1.743 -4.129 12.737 1.00 1.79 H new ATOM 0 HB3 ALA A 78 -1.509 -5.701 11.936 1.00 1.79 H new