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 35 LYS NZ :NH3+ 135:sc= 0.221 (180deg=0) USER MOD Set 1.2: A 39 TYR OH : rot 30:sc= -0.634 USER MOD Single : A 16 THR OG1 : rot 60:sc= -4.23! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0522 K(o=-0.052,f=-0.61) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc=-0.000385 X(o=-0.00039,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -1.75 K(o=-1.7,f=-2.5!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -3.78 K(o=-3.8,f=-5.3!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -4.87! C(o=-4.9!,f=-6.3!) 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 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.889 1.313 8.354 1.00 1.58 N ATOM 203 CA GLY A 13 9.398 1.246 6.952 1.00 1.66 C ATOM 204 C GLY A 13 9.134 -0.140 6.363 1.00 1.46 C ATOM 205 O GLY A 13 9.094 -1.129 7.071 1.00 1.98 O ATOM 0 HA2 GLY A 13 8.910 2.007 6.343 1.00 1.66 H new ATOM 0 HA3 GLY A 13 10.467 1.460 6.934 1.00 1.66 H new ATOM 209 N GLY A 14 8.958 -0.214 5.068 1.00 1.50 N ATOM 210 CA GLY A 14 8.702 -1.531 4.412 1.00 1.34 C ATOM 211 C GLY A 14 7.285 -1.565 3.826 1.00 1.15 C ATOM 212 O GLY A 14 6.737 -2.625 3.587 1.00 1.24 O ATOM 0 H GLY A 14 8.981 0.585 4.435 1.00 1.50 H new ATOM 0 HA2 GLY A 14 9.434 -1.700 3.622 1.00 1.34 H new ATOM 0 HA3 GLY A 14 8.823 -2.336 5.137 1.00 1.34 H new ATOM 216 N ILE A 15 6.688 -0.420 3.587 1.00 0.97 N ATOM 217 CA ILE A 15 5.309 -0.400 3.014 1.00 0.87 C ATOM 218 C ILE A 15 5.375 -0.364 1.494 1.00 0.69 C ATOM 219 O ILE A 15 4.942 -1.277 0.820 1.00 0.83 O ATOM 220 CB ILE A 15 4.560 0.852 3.474 1.00 0.76 C ATOM 221 CG1 ILE A 15 4.563 0.931 5.000 1.00 0.94 C ATOM 222 CG2 ILE A 15 3.108 0.799 2.975 1.00 0.84 C ATOM 223 CD1 ILE A 15 3.690 2.107 5.435 1.00 1.17 C ATOM 0 H ILE A 15 7.097 0.497 3.764 1.00 0.97 H new ATOM 0 HA ILE A 15 4.792 -1.297 3.354 1.00 0.87 H new ATOM 0 HB ILE A 15 5.058 1.731 3.065 1.00 0.76 H new ATOM 0 HG12 ILE A 15 4.184 0.002 5.427 1.00 0.94 H new ATOM 0 HG13 ILE A 15 5.581 1.060 5.369 1.00 0.94 H new ATOM 0 HG21 ILE A 15 2.577 1.692 3.304 1.00 0.84 H new ATOM 0 HG22 ILE A 15 3.099 0.752 1.886 1.00 0.84 H new ATOM 0 HG23 ILE A 15 2.616 -0.085 3.380 1.00 0.84 H new ATOM 0 HD11 ILE A 15 3.685 2.173 6.523 1.00 1.17 H new ATOM 0 HD12 ILE A 15 4.090 3.031 5.017 1.00 1.17 H new ATOM 0 HD13 ILE A 15 2.672 1.957 5.076 1.00 1.17 H new ATOM 235 N THR A 16 5.874 0.718 0.954 1.00 0.49 N ATOM 236 CA THR A 16 5.931 0.874 -0.522 1.00 0.42 C ATOM 237 C THR A 16 6.611 -0.340 -1.171 1.00 0.46 C ATOM 238 O THR A 16 6.366 -0.655 -2.319 1.00 0.49 O ATOM 239 CB THR A 16 6.703 2.148 -0.862 1.00 0.49 C ATOM 240 OG1 THR A 16 6.819 2.269 -2.273 1.00 0.64 O ATOM 241 CG2 THR A 16 8.095 2.087 -0.235 1.00 0.65 C ATOM 0 H THR A 16 6.247 1.506 1.483 1.00 0.49 H new ATOM 0 HA THR A 16 4.915 0.943 -0.911 1.00 0.42 H new ATOM 0 HB THR A 16 6.169 3.012 -0.467 1.00 0.49 H new ATOM 0 HG1 THR A 16 5.925 2.311 -2.672 1.00 0.64 H new ATOM 0 HG21 THR A 16 8.644 2.997 -0.479 1.00 0.65 H new ATOM 0 HG22 THR A 16 8.003 1.998 0.847 1.00 0.65 H new ATOM 0 HG23 THR A 16 8.633 1.223 -0.626 1.00 0.65 H new ATOM 249 N ASP A 17 7.457 -1.023 -0.440 1.00 0.58 N ATOM 250 CA ASP A 17 8.146 -2.219 -1.006 1.00 0.67 C ATOM 251 C ASP A 17 7.162 -3.390 -1.061 1.00 0.58 C ATOM 252 O ASP A 17 7.116 -4.129 -2.025 1.00 0.63 O ATOM 253 CB ASP A 17 9.335 -2.593 -0.117 1.00 0.87 C ATOM 254 CG ASP A 17 10.417 -3.264 -0.964 1.00 1.80 C ATOM 255 OD1 ASP A 17 10.831 -2.666 -1.944 1.00 2.69 O ATOM 256 OD2 ASP A 17 10.813 -4.366 -0.620 1.00 2.73 O ATOM 0 H ASP A 17 7.699 -0.802 0.526 1.00 0.58 H new ATOM 0 HA ASP A 17 8.503 -1.993 -2.011 1.00 0.67 H new ATOM 0 HB2 ASP A 17 9.737 -1.701 0.365 1.00 0.87 H new ATOM 0 HB3 ASP A 17 9.011 -3.266 0.677 1.00 0.87 H new ATOM 261 N MET A 18 6.373 -3.558 -0.029 1.00 0.59 N ATOM 262 CA MET A 18 5.383 -4.675 -0.006 1.00 0.59 C ATOM 263 C MET A 18 4.247 -4.392 -0.999 1.00 0.54 C ATOM 264 O MET A 18 3.551 -5.297 -1.426 1.00 0.56 O ATOM 265 CB MET A 18 4.805 -4.808 1.407 1.00 0.74 C ATOM 266 CG MET A 18 4.570 -6.288 1.728 1.00 1.43 C ATOM 267 SD MET A 18 4.870 -6.585 3.488 1.00 1.95 S ATOM 268 CE MET A 18 6.193 -7.805 3.291 1.00 2.06 C ATOM 0 H MET A 18 6.373 -2.966 0.802 1.00 0.59 H new ATOM 0 HA MET A 18 5.881 -5.602 -0.291 1.00 0.59 H new ATOM 0 HB2 MET A 18 5.490 -4.372 2.134 1.00 0.74 H new ATOM 0 HB3 MET A 18 3.868 -4.256 1.481 1.00 0.74 H new ATOM 0 HG2 MET A 18 3.548 -6.568 1.471 1.00 1.43 H new ATOM 0 HG3 MET A 18 5.232 -6.910 1.126 1.00 1.43 H new ATOM 0 HE1 MET A 18 6.535 -8.132 4.273 1.00 2.06 H new ATOM 0 HE2 MET A 18 5.817 -8.663 2.733 1.00 2.06 H new ATOM 0 HE3 MET A 18 7.025 -7.356 2.748 1.00 2.06 H new ATOM 278 N LEU A 19 4.061 -3.151 -1.384 1.00 0.56 N ATOM 279 CA LEU A 19 2.982 -2.821 -2.356 1.00 0.63 C ATOM 280 C LEU A 19 3.523 -3.066 -3.759 1.00 0.64 C ATOM 281 O LEU A 19 2.822 -3.525 -4.640 1.00 0.69 O ATOM 282 CB LEU A 19 2.580 -1.352 -2.205 1.00 0.71 C ATOM 283 CG LEU A 19 1.363 -1.251 -1.283 1.00 0.60 C ATOM 284 CD1 LEU A 19 1.821 -1.249 0.178 1.00 2.04 C ATOM 285 CD2 LEU A 19 0.602 0.044 -1.582 1.00 1.61 C ATOM 0 H LEU A 19 4.613 -2.355 -1.064 1.00 0.56 H new ATOM 0 HA LEU A 19 2.104 -3.441 -2.174 1.00 0.63 H new ATOM 0 HB2 LEU A 19 3.410 -0.777 -1.795 1.00 0.71 H new ATOM 0 HB3 LEU A 19 2.348 -0.925 -3.181 1.00 0.71 H new ATOM 0 HG LEU A 19 0.709 -2.106 -1.454 1.00 0.60 H new ATOM 0 HD11 LEU A 19 0.952 -1.177 0.832 1.00 2.04 H new ATOM 0 HD12 LEU A 19 2.360 -2.172 0.392 1.00 2.04 H new ATOM 0 HD13 LEU A 19 2.478 -0.397 0.352 1.00 2.04 H new ATOM 0 HD21 LEU A 19 -0.265 0.116 -0.925 1.00 1.61 H new ATOM 0 HD22 LEU A 19 1.257 0.898 -1.413 1.00 1.61 H new ATOM 0 HD23 LEU A 19 0.271 0.040 -2.621 1.00 1.61 H new ATOM 297 N VAL A 20 4.783 -2.777 -3.956 1.00 0.65 N ATOM 298 CA VAL A 20 5.412 -3.003 -5.281 1.00 0.72 C ATOM 299 C VAL A 20 5.514 -4.512 -5.526 1.00 0.67 C ATOM 300 O VAL A 20 5.496 -4.962 -6.654 1.00 0.69 O ATOM 301 CB VAL A 20 6.804 -2.369 -5.291 1.00 0.83 C ATOM 302 CG1 VAL A 20 7.468 -2.590 -6.648 1.00 0.92 C ATOM 303 CG2 VAL A 20 6.678 -0.866 -5.029 1.00 0.90 C ATOM 0 H VAL A 20 5.405 -2.391 -3.246 1.00 0.65 H new ATOM 0 HA VAL A 20 4.812 -2.549 -6.070 1.00 0.72 H new ATOM 0 HB VAL A 20 7.413 -2.831 -4.514 1.00 0.83 H new ATOM 0 HG11 VAL A 20 8.459 -2.135 -6.647 1.00 0.92 H new ATOM 0 HG12 VAL A 20 7.560 -3.659 -6.838 1.00 0.92 H new ATOM 0 HG13 VAL A 20 6.860 -2.133 -7.429 1.00 0.92 H new ATOM 0 HG21 VAL A 20 7.669 -0.411 -5.035 1.00 0.90 H new ATOM 0 HG22 VAL A 20 6.065 -0.411 -5.807 1.00 0.90 H new ATOM 0 HG23 VAL A 20 6.211 -0.704 -4.058 1.00 0.90 H new ATOM 313 N GLU A 21 5.605 -5.296 -4.474 1.00 0.66 N ATOM 314 CA GLU A 21 5.681 -6.777 -4.645 1.00 0.67 C ATOM 315 C GLU A 21 4.306 -7.268 -5.089 1.00 0.58 C ATOM 316 O GLU A 21 4.176 -8.147 -5.925 1.00 0.66 O ATOM 317 CB GLU A 21 6.061 -7.433 -3.315 1.00 0.74 C ATOM 318 CG GLU A 21 6.587 -8.846 -3.574 1.00 1.39 C ATOM 319 CD GLU A 21 6.612 -9.630 -2.262 1.00 1.99 C ATOM 320 OE1 GLU A 21 5.721 -9.425 -1.454 1.00 3.00 O ATOM 321 OE2 GLU A 21 7.523 -10.422 -2.085 1.00 2.79 O ATOM 0 H GLU A 21 5.630 -4.970 -3.508 1.00 0.66 H new ATOM 0 HA GLU A 21 6.436 -7.036 -5.388 1.00 0.67 H new ATOM 0 HB2 GLU A 21 6.821 -6.838 -2.808 1.00 0.74 H new ATOM 0 HB3 GLU A 21 5.194 -7.472 -2.656 1.00 0.74 H new ATOM 0 HG2 GLU A 21 5.953 -9.354 -4.301 1.00 1.39 H new ATOM 0 HG3 GLU A 21 7.589 -8.800 -4.001 1.00 1.39 H new ATOM 328 N LEU A 22 3.267 -6.673 -4.547 1.00 0.61 N ATOM 329 CA LEU A 22 1.875 -7.056 -4.939 1.00 0.68 C ATOM 330 C LEU A 22 1.748 -6.938 -6.462 1.00 0.60 C ATOM 331 O LEU A 22 1.240 -7.819 -7.128 1.00 0.66 O ATOM 332 CB LEU A 22 0.887 -6.085 -4.276 1.00 1.12 C ATOM 333 CG LEU A 22 -0.501 -6.727 -4.088 1.00 1.02 C ATOM 334 CD1 LEU A 22 -0.980 -7.401 -5.377 1.00 1.89 C ATOM 335 CD2 LEU A 22 -0.448 -7.762 -2.971 1.00 2.44 C ATOM 0 H LEU A 22 3.327 -5.934 -3.846 1.00 0.61 H new ATOM 0 HA LEU A 22 1.659 -8.076 -4.622 1.00 0.68 H new ATOM 0 HB2 LEU A 22 1.278 -5.772 -3.308 1.00 1.12 H new ATOM 0 HB3 LEU A 22 0.793 -5.187 -4.887 1.00 1.12 H new ATOM 0 HG LEU A 22 -1.203 -5.935 -3.828 1.00 1.02 H new ATOM 0 HD11 LEU A 22 -1.962 -7.845 -5.212 1.00 1.89 H new ATOM 0 HD12 LEU A 22 -1.046 -6.659 -6.173 1.00 1.89 H new ATOM 0 HD13 LEU A 22 -0.274 -8.180 -5.665 1.00 1.89 H new ATOM 0 HD21 LEU A 22 -1.433 -8.211 -2.844 1.00 2.44 H new ATOM 0 HD22 LEU A 22 0.274 -8.537 -3.227 1.00 2.44 H new ATOM 0 HD23 LEU A 22 -0.147 -7.279 -2.041 1.00 2.44 H new ATOM 347 N ALA A 23 2.233 -5.852 -7.004 1.00 0.67 N ATOM 348 CA ALA A 23 2.180 -5.650 -8.477 1.00 0.86 C ATOM 349 C ALA A 23 3.213 -6.567 -9.147 1.00 0.92 C ATOM 350 O ALA A 23 3.071 -6.944 -10.294 1.00 1.09 O ATOM 351 CB ALA A 23 2.518 -4.191 -8.794 1.00 1.11 C ATOM 0 H ALA A 23 2.667 -5.091 -6.482 1.00 0.67 H new ATOM 0 HA ALA A 23 1.183 -5.886 -8.849 1.00 0.86 H new ATOM 0 HB1 ALA A 23 2.481 -4.035 -9.872 1.00 1.11 H new ATOM 0 HB2 ALA A 23 1.795 -3.536 -8.308 1.00 1.11 H new ATOM 0 HB3 ALA A 23 3.519 -3.962 -8.428 1.00 1.11 H new ATOM 357 N ASN A 24 4.252 -6.926 -8.430 1.00 0.85 N ATOM 358 CA ASN A 24 5.306 -7.816 -8.998 1.00 1.03 C ATOM 359 C ASN A 24 4.740 -9.216 -9.263 1.00 1.01 C ATOM 360 O ASN A 24 5.367 -10.017 -9.929 1.00 1.17 O ATOM 361 CB ASN A 24 6.469 -7.919 -8.009 1.00 1.17 C ATOM 362 CG ASN A 24 7.660 -8.594 -8.691 1.00 2.14 C ATOM 363 OD1 ASN A 24 8.005 -8.261 -9.807 1.00 2.53 O ATOM 364 ND2 ASN A 24 8.307 -9.537 -8.063 1.00 3.17 N ATOM 0 H ASN A 24 4.413 -6.635 -7.466 1.00 0.85 H new ATOM 0 HA ASN A 24 5.654 -7.393 -9.940 1.00 1.03 H new ATOM 0 HB2 ASN A 24 6.752 -6.926 -7.659 1.00 1.17 H new ATOM 0 HB3 ASN A 24 6.166 -8.492 -7.133 1.00 1.17 H new ATOM 0 HD21 ASN A 24 9.102 -9.994 -8.509 1.00 3.17 H new ATOM 0 HD22 ASN A 24 8.018 -9.817 -7.126 1.00 3.17 H new ATOM 371 N PHE A 25 3.563 -9.522 -8.744 1.00 0.88 N ATOM 372 CA PHE A 25 2.937 -10.877 -8.959 1.00 0.94 C ATOM 373 C PHE A 25 3.088 -11.328 -10.425 1.00 1.06 C ATOM 374 O PHE A 25 3.188 -12.506 -10.708 1.00 1.39 O ATOM 375 CB PHE A 25 1.445 -10.791 -8.607 1.00 0.84 C ATOM 376 CG PHE A 25 1.197 -11.421 -7.258 1.00 0.95 C ATOM 377 CD1 PHE A 25 1.765 -10.863 -6.109 1.00 1.71 C ATOM 378 CD2 PHE A 25 0.395 -12.564 -7.160 1.00 2.29 C ATOM 379 CE1 PHE A 25 1.534 -11.449 -4.859 1.00 1.82 C ATOM 380 CE2 PHE A 25 0.164 -13.150 -5.910 1.00 2.40 C ATOM 381 CZ PHE A 25 0.732 -12.592 -4.759 1.00 1.35 C ATOM 0 H PHE A 25 3.006 -8.884 -8.176 1.00 0.88 H new ATOM 0 HA PHE A 25 3.441 -11.604 -8.322 1.00 0.94 H new ATOM 0 HB2 PHE A 25 1.125 -9.749 -8.596 1.00 0.84 H new ATOM 0 HB3 PHE A 25 0.853 -11.298 -9.369 1.00 0.84 H new ATOM 0 HD1 PHE A 25 2.382 -9.980 -6.186 1.00 1.71 H new ATOM 0 HD2 PHE A 25 -0.045 -12.993 -8.048 1.00 2.29 H new ATOM 0 HE1 PHE A 25 1.975 -11.019 -3.972 1.00 1.82 H new ATOM 0 HE2 PHE A 25 -0.453 -14.033 -5.834 1.00 2.40 H new ATOM 0 HZ PHE A 25 0.552 -13.043 -3.794 1.00 1.35 H new ATOM 391 N GLU A 26 3.117 -10.383 -11.343 1.00 0.97 N ATOM 392 CA GLU A 26 3.278 -10.689 -12.810 1.00 1.14 C ATOM 393 C GLU A 26 2.468 -11.923 -13.236 1.00 1.17 C ATOM 394 O GLU A 26 2.851 -12.637 -14.144 1.00 1.54 O ATOM 395 CB GLU A 26 4.763 -10.908 -13.134 1.00 1.44 C ATOM 396 CG GLU A 26 5.311 -12.092 -12.333 1.00 3.37 C ATOM 397 CD GLU A 26 6.699 -12.464 -12.858 1.00 3.97 C ATOM 398 OE1 GLU A 26 6.771 -13.034 -13.934 1.00 4.31 O ATOM 399 OE2 GLU A 26 7.667 -12.173 -12.174 1.00 4.72 O ATOM 0 H GLU A 26 3.034 -9.389 -11.132 1.00 0.97 H new ATOM 0 HA GLU A 26 2.895 -9.835 -13.368 1.00 1.14 H new ATOM 0 HB2 GLU A 26 4.886 -11.094 -14.201 1.00 1.44 H new ATOM 0 HB3 GLU A 26 5.330 -10.007 -12.899 1.00 1.44 H new ATOM 0 HG2 GLU A 26 5.368 -11.834 -11.275 1.00 3.37 H new ATOM 0 HG3 GLU A 26 4.638 -12.945 -12.418 1.00 3.37 H new ATOM 406 N LYS A 27 1.356 -12.172 -12.592 1.00 1.06 N ATOM 407 CA LYS A 27 0.525 -13.353 -12.965 1.00 1.25 C ATOM 408 C LYS A 27 -0.907 -13.149 -12.471 1.00 1.26 C ATOM 409 O LYS A 27 -1.828 -13.013 -13.254 1.00 1.39 O ATOM 410 CB LYS A 27 1.112 -14.615 -12.325 1.00 1.60 C ATOM 411 CG LYS A 27 0.832 -15.826 -13.220 1.00 2.25 C ATOM 412 CD LYS A 27 2.063 -16.129 -14.076 1.00 2.82 C ATOM 413 CE LYS A 27 3.159 -16.736 -13.197 1.00 2.92 C ATOM 414 NZ LYS A 27 4.126 -17.480 -14.052 1.00 3.86 N ATOM 0 H LYS A 27 0.989 -11.608 -11.825 1.00 1.06 H new ATOM 0 HA LYS A 27 0.521 -13.464 -14.049 1.00 1.25 H new ATOM 0 HB2 LYS A 27 2.186 -14.496 -12.183 1.00 1.60 H new ATOM 0 HB3 LYS A 27 0.675 -14.771 -11.339 1.00 1.60 H new ATOM 0 HG2 LYS A 27 0.580 -16.692 -12.608 1.00 2.25 H new ATOM 0 HG3 LYS A 27 -0.028 -15.627 -13.860 1.00 2.25 H new ATOM 0 HD2 LYS A 27 1.801 -16.820 -14.878 1.00 2.82 H new ATOM 0 HD3 LYS A 27 2.425 -15.215 -14.548 1.00 2.82 H new ATOM 0 HE2 LYS A 27 3.675 -15.950 -12.645 1.00 2.92 H new ATOM 0 HE3 LYS A 27 2.719 -17.407 -12.459 1.00 2.92 H new ATOM 0 HZ1 LYS A 27 4.871 -17.893 -13.455 1.00 3.86 H new ATOM 0 HZ2 LYS A 27 3.628 -18.239 -14.559 1.00 3.86 H new ATOM 0 HZ3 LYS A 27 4.555 -16.828 -14.739 1.00 3.86 H new ATOM 428 N ASN A 28 -1.097 -13.131 -11.178 1.00 1.32 N ATOM 429 CA ASN A 28 -2.467 -12.943 -10.620 1.00 1.57 C ATOM 430 C ASN A 28 -2.753 -11.453 -10.387 1.00 1.44 C ATOM 431 O ASN A 28 -3.702 -11.107 -9.707 1.00 1.94 O ATOM 432 CB ASN A 28 -2.567 -13.698 -9.285 1.00 1.83 C ATOM 433 CG ASN A 28 -3.466 -14.928 -9.448 1.00 2.48 C ATOM 434 OD1 ASN A 28 -3.005 -16.048 -9.355 1.00 3.35 O ATOM 435 ND2 ASN A 28 -4.738 -14.764 -9.689 1.00 3.19 N ATOM 0 H ASN A 28 -0.359 -13.239 -10.482 1.00 1.32 H new ATOM 0 HA ASN A 28 -3.199 -13.331 -11.329 1.00 1.57 H new ATOM 0 HB2 ASN A 28 -1.574 -14.004 -8.955 1.00 1.83 H new ATOM 0 HB3 ASN A 28 -2.971 -13.041 -8.515 1.00 1.83 H new ATOM 0 HD21 ASN A 28 -5.345 -15.576 -9.799 1.00 3.19 H new ATOM 0 HD22 ASN A 28 -5.125 -13.824 -9.767 1.00 3.19 H new ATOM 442 N VAL A 29 -1.947 -10.563 -10.929 1.00 1.21 N ATOM 443 CA VAL A 29 -2.198 -9.104 -10.708 1.00 1.28 C ATOM 444 C VAL A 29 -1.677 -8.279 -11.891 1.00 1.74 C ATOM 445 O VAL A 29 -2.441 -7.665 -12.611 1.00 2.44 O ATOM 446 CB VAL A 29 -1.486 -8.649 -9.428 1.00 0.93 C ATOM 447 CG1 VAL A 29 -1.902 -7.215 -9.099 1.00 1.29 C ATOM 448 CG2 VAL A 29 -1.875 -9.564 -8.263 1.00 0.95 C ATOM 0 H VAL A 29 -1.137 -10.784 -11.508 1.00 1.21 H new ATOM 0 HA VAL A 29 -3.273 -8.949 -10.614 1.00 1.28 H new ATOM 0 HB VAL A 29 -0.408 -8.697 -9.582 1.00 0.93 H new ATOM 0 HG11 VAL A 29 -1.397 -6.889 -8.189 1.00 1.29 H new ATOM 0 HG12 VAL A 29 -1.625 -6.558 -9.923 1.00 1.29 H new ATOM 0 HG13 VAL A 29 -2.981 -7.174 -8.950 1.00 1.29 H new ATOM 0 HG21 VAL A 29 -1.366 -9.236 -7.357 1.00 0.95 H new ATOM 0 HG22 VAL A 29 -2.953 -9.520 -8.110 1.00 0.95 H new ATOM 0 HG23 VAL A 29 -1.583 -10.589 -8.492 1.00 0.95 H new ATOM 496 N ILE A 33 -5.999 -5.697 -14.022 1.00 1.95 N ATOM 497 CA ILE A 33 -7.084 -6.008 -13.045 1.00 1.54 C ATOM 498 C ILE A 33 -7.473 -4.748 -12.265 1.00 1.74 C ATOM 499 O ILE A 33 -6.734 -3.782 -12.222 1.00 2.55 O ATOM 500 CB ILE A 33 -6.584 -7.079 -12.069 1.00 2.32 C ATOM 501 CG1 ILE A 33 -5.953 -8.243 -12.849 1.00 2.94 C ATOM 502 CG2 ILE A 33 -7.755 -7.596 -11.241 1.00 3.33 C ATOM 503 CD1 ILE A 33 -5.377 -9.274 -11.874 1.00 3.73 C ATOM 0 HA ILE A 33 -7.959 -6.372 -13.583 1.00 1.54 H new ATOM 0 HB ILE A 33 -5.834 -6.642 -11.409 1.00 2.32 H new ATOM 0 HG12 ILE A 33 -6.702 -8.712 -13.487 1.00 2.94 H new ATOM 0 HG13 ILE A 33 -5.165 -7.869 -13.503 1.00 2.94 H new ATOM 0 HG21 ILE A 33 -7.401 -8.358 -10.546 1.00 3.33 H new ATOM 0 HG22 ILE A 33 -8.197 -6.772 -10.681 1.00 3.33 H new ATOM 0 HG23 ILE A 33 -8.505 -8.029 -11.903 1.00 3.33 H new ATOM 0 HD11 ILE A 33 -4.932 -10.096 -12.435 1.00 3.73 H new ATOM 0 HD12 ILE A 33 -4.614 -8.802 -11.254 1.00 3.73 H new ATOM 0 HD13 ILE A 33 -6.174 -9.659 -11.238 1.00 3.73 H new ATOM 515 N HIS A 34 -8.627 -4.757 -11.638 1.00 1.74 N ATOM 516 CA HIS A 34 -9.062 -3.567 -10.847 1.00 2.09 C ATOM 517 C HIS A 34 -8.285 -3.543 -9.529 1.00 1.72 C ATOM 518 O HIS A 34 -7.758 -2.522 -9.129 1.00 2.18 O ATOM 519 CB HIS A 34 -10.570 -3.639 -10.570 1.00 2.85 C ATOM 520 CG HIS A 34 -10.910 -4.942 -9.900 1.00 3.01 C ATOM 521 ND1 HIS A 34 -11.219 -6.085 -10.621 1.00 3.11 N ATOM 522 CD2 HIS A 34 -10.997 -5.298 -8.577 1.00 4.09 C ATOM 523 CE1 HIS A 34 -11.475 -7.066 -9.735 1.00 3.59 C ATOM 524 NE2 HIS A 34 -11.354 -6.639 -8.475 1.00 4.19 N ATOM 0 H HIS A 34 -9.284 -5.538 -11.642 1.00 1.74 H new ATOM 0 HA HIS A 34 -8.860 -2.656 -11.411 1.00 2.09 H new ATOM 0 HB2 HIS A 34 -10.871 -2.805 -9.936 1.00 2.85 H new ATOM 0 HB3 HIS A 34 -11.124 -3.546 -11.504 1.00 2.85 H new ATOM 0 HD2 HIS A 34 -10.816 -4.637 -7.742 1.00 4.09 H new ATOM 0 HE1 HIS A 34 -11.745 -8.075 -10.009 1.00 3.59 H new ATOM 0 HE2 HIS A 34 -11.493 -7.180 -7.621 1.00 4.19 H new ATOM 532 N LYS A 35 -8.183 -4.670 -8.866 1.00 1.36 N ATOM 533 CA LYS A 35 -7.408 -4.728 -7.592 1.00 1.17 C ATOM 534 C LYS A 35 -5.921 -4.518 -7.906 1.00 0.92 C ATOM 535 O LYS A 35 -5.149 -4.113 -7.060 1.00 0.88 O ATOM 536 CB LYS A 35 -7.604 -6.096 -6.934 1.00 1.18 C ATOM 537 CG LYS A 35 -7.255 -7.200 -7.937 1.00 2.28 C ATOM 538 CD LYS A 35 -7.004 -8.512 -7.188 1.00 3.04 C ATOM 539 CE LYS A 35 -5.504 -8.681 -6.937 1.00 4.62 C ATOM 540 NZ LYS A 35 -5.292 -9.359 -5.627 1.00 5.31 N ATOM 0 H LYS A 35 -8.605 -5.553 -9.155 1.00 1.36 H new ATOM 0 HA LYS A 35 -7.756 -3.951 -6.912 1.00 1.17 H new ATOM 0 HB2 LYS A 35 -6.972 -6.180 -6.050 1.00 1.18 H new ATOM 0 HB3 LYS A 35 -8.636 -6.206 -6.600 1.00 1.18 H new ATOM 0 HG2 LYS A 35 -8.068 -7.327 -8.651 1.00 2.28 H new ATOM 0 HG3 LYS A 35 -6.370 -6.920 -8.508 1.00 2.28 H new ATOM 0 HD2 LYS A 35 -7.544 -8.511 -6.241 1.00 3.04 H new ATOM 0 HD3 LYS A 35 -7.383 -9.353 -7.769 1.00 3.04 H new ATOM 0 HE2 LYS A 35 -5.054 -9.267 -7.739 1.00 4.62 H new ATOM 0 HE3 LYS A 35 -5.012 -7.708 -6.939 1.00 4.62 H new ATOM 0 HZ1 LYS A 35 -4.573 -10.103 -5.733 1.00 5.31 H new ATOM 0 HZ2 LYS A 35 -4.969 -8.664 -4.924 1.00 5.31 H new ATOM 0 HZ3 LYS A 35 -6.186 -9.784 -5.308 1.00 5.31 H new ATOM 554 N TYR A 36 -5.521 -4.794 -9.126 1.00 0.89 N ATOM 555 CA TYR A 36 -4.101 -4.618 -9.533 1.00 0.77 C ATOM 556 C TYR A 36 -3.712 -3.136 -9.380 1.00 0.70 C ATOM 557 O TYR A 36 -2.691 -2.816 -8.798 1.00 0.77 O ATOM 558 CB TYR A 36 -3.979 -5.103 -10.994 1.00 0.92 C ATOM 559 CG TYR A 36 -2.713 -4.621 -11.671 1.00 0.98 C ATOM 560 CD1 TYR A 36 -1.508 -4.541 -10.964 1.00 1.82 C ATOM 561 CD2 TYR A 36 -2.756 -4.269 -13.023 1.00 2.35 C ATOM 562 CE1 TYR A 36 -0.350 -4.107 -11.611 1.00 1.78 C ATOM 563 CE2 TYR A 36 -1.600 -3.835 -13.670 1.00 2.63 C ATOM 564 CZ TYR A 36 -0.392 -3.752 -12.966 1.00 1.49 C ATOM 565 OH TYR A 36 0.753 -3.323 -13.604 1.00 1.82 O ATOM 0 H TYR A 36 -6.134 -5.139 -9.865 1.00 0.89 H new ATOM 0 HA TYR A 36 -3.421 -5.196 -8.907 1.00 0.77 H new ATOM 0 HB2 TYR A 36 -4.003 -6.193 -11.013 1.00 0.92 H new ATOM 0 HB3 TYR A 36 -4.843 -4.755 -11.560 1.00 0.92 H new ATOM 0 HD1 TYR A 36 -1.474 -4.815 -9.920 1.00 1.82 H new ATOM 0 HD2 TYR A 36 -3.687 -4.333 -13.567 1.00 2.35 H new ATOM 0 HE1 TYR A 36 0.580 -4.045 -11.066 1.00 1.78 H new ATOM 0 HE2 TYR A 36 -1.636 -3.563 -14.714 1.00 2.63 H new ATOM 0 HH TYR A 36 0.549 -3.118 -14.540 1.00 1.82 H new ATOM 575 N ASN A 37 -4.523 -2.234 -9.879 1.00 0.65 N ATOM 576 CA ASN A 37 -4.207 -0.777 -9.740 1.00 0.67 C ATOM 577 C ASN A 37 -4.369 -0.341 -8.271 1.00 0.59 C ATOM 578 O ASN A 37 -3.966 0.740 -7.890 1.00 0.62 O ATOM 579 CB ASN A 37 -5.154 0.040 -10.623 1.00 0.75 C ATOM 580 CG ASN A 37 -6.603 -0.329 -10.299 1.00 2.38 C ATOM 581 OD1 ASN A 37 -7.246 -1.029 -11.056 1.00 3.46 O ATOM 582 ND2 ASN A 37 -7.147 0.116 -9.200 1.00 3.93 N ATOM 0 H ASN A 37 -5.389 -2.443 -10.376 1.00 0.65 H new ATOM 0 HA ASN A 37 -3.177 -0.605 -10.053 1.00 0.67 H new ATOM 0 HB2 ASN A 37 -4.994 1.105 -10.458 1.00 0.75 H new ATOM 0 HB3 ASN A 37 -4.945 -0.154 -11.675 1.00 0.75 H new ATOM 0 HD21 ASN A 37 -8.113 -0.124 -8.976 1.00 3.93 H new ATOM 0 HD22 ASN A 37 -6.607 0.704 -8.565 1.00 3.93 H new ATOM 589 N ALA A 38 -4.957 -1.178 -7.448 1.00 0.57 N ATOM 590 CA ALA A 38 -5.153 -0.840 -6.004 1.00 0.57 C ATOM 591 C ALA A 38 -3.816 -0.493 -5.347 1.00 0.46 C ATOM 592 O ALA A 38 -3.718 0.406 -4.534 1.00 0.47 O ATOM 593 CB ALA A 38 -5.716 -2.076 -5.291 1.00 0.74 C ATOM 0 H ALA A 38 -5.314 -2.094 -7.721 1.00 0.57 H new ATOM 0 HA ALA A 38 -5.829 0.012 -5.929 1.00 0.57 H new ATOM 0 HB1 ALA A 38 -5.866 -1.850 -4.235 1.00 0.74 H new ATOM 0 HB2 ALA A 38 -6.669 -2.354 -5.742 1.00 0.74 H new ATOM 0 HB3 ALA A 38 -5.014 -2.904 -5.388 1.00 0.74 H new ATOM 599 N TYR A 39 -2.802 -1.237 -5.673 1.00 0.51 N ATOM 600 CA TYR A 39 -1.454 -1.020 -5.050 1.00 0.58 C ATOM 601 C TYR A 39 -0.621 -0.044 -5.887 1.00 0.52 C ATOM 602 O TYR A 39 0.438 0.381 -5.469 1.00 0.53 O ATOM 603 CB TYR A 39 -0.702 -2.365 -4.912 1.00 0.75 C ATOM 604 CG TYR A 39 -1.691 -3.512 -4.928 1.00 0.76 C ATOM 605 CD1 TYR A 39 -2.439 -3.810 -3.784 1.00 2.25 C ATOM 606 CD2 TYR A 39 -1.895 -4.233 -6.108 1.00 1.93 C ATOM 607 CE1 TYR A 39 -3.386 -4.840 -3.819 1.00 2.23 C ATOM 608 CE2 TYR A 39 -2.845 -5.255 -6.146 1.00 1.98 C ATOM 609 CZ TYR A 39 -3.590 -5.562 -5.000 1.00 0.83 C ATOM 610 OH TYR A 39 -4.530 -6.572 -5.039 1.00 0.89 O ATOM 0 H TYR A 39 -2.841 -1.997 -6.352 1.00 0.51 H new ATOM 0 HA TYR A 39 -1.604 -0.592 -4.059 1.00 0.58 H new ATOM 0 HB2 TYR A 39 0.012 -2.478 -5.728 1.00 0.75 H new ATOM 0 HB3 TYR A 39 -0.131 -2.379 -3.984 1.00 0.75 H new ATOM 0 HD1 TYR A 39 -2.286 -3.246 -2.876 1.00 2.25 H new ATOM 0 HD2 TYR A 39 -1.318 -3.999 -6.990 1.00 1.93 H new ATOM 0 HE1 TYR A 39 -3.959 -5.077 -2.935 1.00 2.23 H new ATOM 0 HE2 TYR A 39 -3.006 -5.809 -7.059 1.00 1.98 H new ATOM 0 HH TYR A 39 -5.254 -6.369 -4.411 1.00 0.89 H new ATOM 620 N ARG A 40 -1.086 0.323 -7.056 1.00 0.62 N ATOM 621 CA ARG A 40 -0.319 1.283 -7.895 1.00 0.65 C ATOM 622 C ARG A 40 -0.581 2.697 -7.371 1.00 0.63 C ATOM 623 O ARG A 40 0.323 3.501 -7.239 1.00 0.67 O ATOM 624 CB ARG A 40 -0.782 1.171 -9.348 1.00 0.75 C ATOM 625 CG ARG A 40 0.109 2.040 -10.240 1.00 1.12 C ATOM 626 CD ARG A 40 1.537 1.488 -10.232 1.00 0.80 C ATOM 627 NE ARG A 40 2.155 1.684 -11.579 1.00 1.57 N ATOM 628 CZ ARG A 40 3.455 1.562 -11.763 1.00 2.16 C ATOM 629 NH1 ARG A 40 4.265 1.261 -10.773 1.00 2.85 N ATOM 630 NH2 ARG A 40 3.950 1.744 -12.957 1.00 3.13 N ATOM 0 H ARG A 40 -1.963 -0.003 -7.462 1.00 0.62 H new ATOM 0 HA ARG A 40 0.747 1.062 -7.848 1.00 0.65 H new ATOM 0 HB2 ARG A 40 -0.738 0.132 -9.675 1.00 0.75 H new ATOM 0 HB3 ARG A 40 -1.821 1.489 -9.435 1.00 0.75 H new ATOM 0 HG2 ARG A 40 -0.281 2.054 -11.258 1.00 1.12 H new ATOM 0 HG3 ARG A 40 0.104 3.070 -9.883 1.00 1.12 H new ATOM 0 HD2 ARG A 40 2.130 1.995 -9.471 1.00 0.80 H new ATOM 0 HD3 ARG A 40 1.527 0.429 -9.975 1.00 0.80 H new ATOM 0 HE ARG A 40 1.558 1.917 -12.373 1.00 1.57 H new ATOM 0 HH11 ARG A 40 3.892 1.116 -9.835 1.00 2.85 H new ATOM 0 HH12 ARG A 40 5.267 1.173 -10.943 1.00 2.85 H new ATOM 0 HH21 ARG A 40 3.333 1.978 -13.735 1.00 3.13 H new ATOM 0 HH22 ARG A 40 4.954 1.652 -13.112 1.00 3.13 H new ATOM 644 N LYS A 41 -1.818 2.993 -7.056 1.00 0.62 N ATOM 645 CA LYS A 41 -2.160 4.343 -6.524 1.00 0.65 C ATOM 646 C LYS A 41 -1.768 4.413 -5.046 1.00 0.57 C ATOM 647 O LYS A 41 -1.246 5.408 -4.581 1.00 0.58 O ATOM 648 CB LYS A 41 -3.666 4.581 -6.665 1.00 0.73 C ATOM 649 CG LYS A 41 -3.930 6.072 -6.886 1.00 1.72 C ATOM 650 CD LYS A 41 -4.045 6.355 -8.386 1.00 1.80 C ATOM 651 CE LYS A 41 -5.513 6.277 -8.808 1.00 2.20 C ATOM 652 NZ LYS A 41 -5.625 6.541 -10.270 1.00 2.94 N ATOM 0 H LYS A 41 -2.607 2.353 -7.146 1.00 0.62 H new ATOM 0 HA LYS A 41 -1.620 5.107 -7.084 1.00 0.65 H new ATOM 0 HB2 LYS A 41 -4.059 4.004 -7.502 1.00 0.73 H new ATOM 0 HB3 LYS A 41 -4.184 4.238 -5.770 1.00 0.73 H new ATOM 0 HG2 LYS A 41 -4.848 6.369 -6.378 1.00 1.72 H new ATOM 0 HG3 LYS A 41 -3.122 6.663 -6.455 1.00 1.72 H new ATOM 0 HD2 LYS A 41 -3.642 7.342 -8.613 1.00 1.80 H new ATOM 0 HD3 LYS A 41 -3.455 5.633 -8.950 1.00 1.80 H new ATOM 0 HE2 LYS A 41 -5.918 5.293 -8.573 1.00 2.20 H new ATOM 0 HE3 LYS A 41 -6.102 7.005 -8.250 1.00 2.20 H new ATOM 0 HZ1 LYS A 41 -6.623 6.488 -10.557 1.00 2.94 H new ATOM 0 HZ2 LYS A 41 -5.254 7.489 -10.481 1.00 2.94 H new ATOM 0 HZ3 LYS A 41 -5.076 5.830 -10.794 1.00 2.94 H new ATOM 666 N ALA A 42 -2.013 3.357 -4.307 1.00 0.53 N ATOM 667 CA ALA A 42 -1.654 3.351 -2.859 1.00 0.50 C ATOM 668 C ALA A 42 -0.140 3.461 -2.715 1.00 0.48 C ATOM 669 O ALA A 42 0.360 4.196 -1.892 1.00 0.64 O ATOM 670 CB ALA A 42 -2.120 2.046 -2.212 1.00 0.53 C ATOM 0 H ALA A 42 -2.447 2.499 -4.648 1.00 0.53 H new ATOM 0 HA ALA A 42 -2.140 4.194 -2.367 1.00 0.50 H new ATOM 0 HB1 ALA A 42 -1.854 2.049 -1.155 1.00 0.53 H new ATOM 0 HB2 ALA A 42 -3.201 1.955 -2.314 1.00 0.53 H new ATOM 0 HB3 ALA A 42 -1.637 1.203 -2.705 1.00 0.53 H new ATOM 676 N ALA A 43 0.588 2.729 -3.511 1.00 0.45 N ATOM 677 CA ALA A 43 2.076 2.774 -3.430 1.00 0.49 C ATOM 678 C ALA A 43 2.575 4.163 -3.831 1.00 0.48 C ATOM 679 O ALA A 43 3.622 4.599 -3.395 1.00 0.50 O ATOM 680 CB ALA A 43 2.663 1.728 -4.369 1.00 0.62 C ATOM 0 H ALA A 43 0.214 2.097 -4.219 1.00 0.45 H new ATOM 0 HA ALA A 43 2.390 2.564 -2.407 1.00 0.49 H new ATOM 0 HB1 ALA A 43 3.751 1.758 -4.312 1.00 0.62 H new ATOM 0 HB2 ALA A 43 2.312 0.738 -4.077 1.00 0.62 H new ATOM 0 HB3 ALA A 43 2.347 1.938 -5.391 1.00 0.62 H new ATOM 686 N SER A 44 1.836 4.861 -4.655 1.00 0.54 N ATOM 687 CA SER A 44 2.271 6.224 -5.076 1.00 0.60 C ATOM 688 C SER A 44 2.188 7.170 -3.873 1.00 0.51 C ATOM 689 O SER A 44 3.055 7.997 -3.660 1.00 0.53 O ATOM 690 CB SER A 44 1.354 6.731 -6.189 1.00 0.79 C ATOM 691 OG SER A 44 1.714 8.064 -6.525 1.00 2.01 O ATOM 0 H SER A 44 0.952 4.545 -5.053 1.00 0.54 H new ATOM 0 HA SER A 44 3.296 6.186 -5.444 1.00 0.60 H new ATOM 0 HB2 SER A 44 1.437 6.088 -7.065 1.00 0.79 H new ATOM 0 HB3 SER A 44 0.314 6.694 -5.864 1.00 0.79 H new ATOM 0 HG SER A 44 1.128 8.391 -7.240 1.00 2.01 H new ATOM 697 N VAL A 45 1.146 7.051 -3.093 1.00 0.49 N ATOM 698 CA VAL A 45 0.982 7.938 -1.900 1.00 0.49 C ATOM 699 C VAL A 45 1.617 7.303 -0.644 1.00 0.46 C ATOM 700 O VAL A 45 1.681 7.930 0.396 1.00 0.79 O ATOM 701 CB VAL A 45 -0.519 8.195 -1.661 1.00 0.58 C ATOM 702 CG1 VAL A 45 -1.240 6.888 -1.306 1.00 0.64 C ATOM 703 CG2 VAL A 45 -0.695 9.188 -0.509 1.00 0.61 C ATOM 0 H VAL A 45 0.396 6.374 -3.231 1.00 0.49 H new ATOM 0 HA VAL A 45 1.492 8.882 -2.093 1.00 0.49 H new ATOM 0 HB VAL A 45 -0.948 8.603 -2.576 1.00 0.58 H new ATOM 0 HG11 VAL A 45 -2.298 7.090 -1.141 1.00 0.64 H new ATOM 0 HG12 VAL A 45 -1.129 6.177 -2.125 1.00 0.64 H new ATOM 0 HG13 VAL A 45 -0.805 6.467 -0.399 1.00 0.64 H new ATOM 0 HG21 VAL A 45 -1.757 9.368 -0.343 1.00 0.61 H new ATOM 0 HG22 VAL A 45 -0.250 8.777 0.397 1.00 0.61 H new ATOM 0 HG23 VAL A 45 -0.203 10.128 -0.760 1.00 0.61 H new ATOM 713 N ILE A 46 2.078 6.075 -0.726 1.00 0.35 N ATOM 714 CA ILE A 46 2.697 5.418 0.468 1.00 0.51 C ATOM 715 C ILE A 46 4.214 5.682 0.454 1.00 0.46 C ATOM 716 O ILE A 46 4.772 6.198 1.404 1.00 0.58 O ATOM 717 CB ILE A 46 2.353 3.896 0.438 1.00 0.80 C ATOM 718 CG1 ILE A 46 1.159 3.634 1.362 1.00 0.78 C ATOM 719 CG2 ILE A 46 3.519 3.007 0.907 1.00 1.79 C ATOM 720 CD1 ILE A 46 -0.098 4.290 0.792 1.00 1.49 C ATOM 0 H ILE A 46 2.051 5.501 -1.569 1.00 0.35 H new ATOM 0 HA ILE A 46 2.302 5.828 1.397 1.00 0.51 H new ATOM 0 HB ILE A 46 2.131 3.642 -0.599 1.00 0.80 H new ATOM 0 HG12 ILE A 46 1.002 2.561 1.471 1.00 0.78 H new ATOM 0 HG13 ILE A 46 1.365 4.028 2.357 1.00 0.78 H new ATOM 0 HG21 ILE A 46 3.219 1.960 0.864 1.00 1.79 H new ATOM 0 HG22 ILE A 46 4.380 3.164 0.258 1.00 1.79 H new ATOM 0 HG23 ILE A 46 3.785 3.266 1.932 1.00 1.79 H new ATOM 0 HD11 ILE A 46 -0.941 4.098 1.456 1.00 1.49 H new ATOM 0 HD12 ILE A 46 0.059 5.365 0.707 1.00 1.49 H new ATOM 0 HD13 ILE A 46 -0.310 3.875 -0.193 1.00 1.49 H new ATOM 732 N ALA A 47 4.881 5.314 -0.613 1.00 0.47 N ATOM 733 CA ALA A 47 6.360 5.521 -0.699 1.00 0.50 C ATOM 734 C ALA A 47 6.696 6.998 -0.467 1.00 0.53 C ATOM 735 O ALA A 47 7.680 7.320 0.175 1.00 0.61 O ATOM 736 CB ALA A 47 6.853 5.075 -2.073 1.00 0.59 C ATOM 0 H ALA A 47 4.461 4.876 -1.433 1.00 0.47 H new ATOM 0 HA ALA A 47 6.856 4.928 0.069 1.00 0.50 H new ATOM 0 HB1 ALA A 47 7.931 5.225 -2.139 1.00 0.59 H new ATOM 0 HB2 ALA A 47 6.624 4.019 -2.217 1.00 0.59 H new ATOM 0 HB3 ALA A 47 6.357 5.662 -2.846 1.00 0.59 H new ATOM 742 N LYS A 48 5.866 7.897 -0.943 1.00 0.55 N ATOM 743 CA LYS A 48 6.121 9.350 -0.700 1.00 0.67 C ATOM 744 C LYS A 48 5.910 9.587 0.796 1.00 0.72 C ATOM 745 O LYS A 48 6.642 10.312 1.443 1.00 0.85 O ATOM 746 CB LYS A 48 5.133 10.196 -1.514 1.00 0.78 C ATOM 747 CG LYS A 48 5.873 10.889 -2.664 1.00 1.31 C ATOM 748 CD LYS A 48 5.751 10.044 -3.935 1.00 2.26 C ATOM 749 CE LYS A 48 6.921 10.357 -4.868 1.00 3.14 C ATOM 750 NZ LYS A 48 6.470 10.247 -6.284 1.00 4.10 N ATOM 0 H LYS A 48 5.028 7.687 -1.486 1.00 0.55 H new ATOM 0 HA LYS A 48 7.130 9.631 -1.002 1.00 0.67 H new ATOM 0 HB2 LYS A 48 4.337 9.564 -1.909 1.00 0.78 H new ATOM 0 HB3 LYS A 48 4.661 10.940 -0.872 1.00 0.78 H new ATOM 0 HG2 LYS A 48 5.455 11.881 -2.833 1.00 1.31 H new ATOM 0 HG3 LYS A 48 6.923 11.025 -2.405 1.00 1.31 H new ATOM 0 HD2 LYS A 48 5.748 8.984 -3.681 1.00 2.26 H new ATOM 0 HD3 LYS A 48 4.806 10.255 -4.436 1.00 2.26 H new ATOM 0 HE2 LYS A 48 7.298 11.361 -4.672 1.00 3.14 H new ATOM 0 HE3 LYS A 48 7.743 9.666 -4.682 1.00 3.14 H new ATOM 0 HZ1 LYS A 48 7.265 10.460 -6.919 1.00 4.10 H new ATOM 0 HZ2 LYS A 48 6.130 9.281 -6.466 1.00 4.10 H new ATOM 0 HZ3 LYS A 48 5.699 10.923 -6.456 1.00 4.10 H new ATOM 764 N TYR A 49 4.933 8.920 1.349 1.00 0.73 N ATOM 765 CA TYR A 49 4.652 9.006 2.810 1.00 0.87 C ATOM 766 C TYR A 49 5.900 8.468 3.541 1.00 0.81 C ATOM 767 O TYR A 49 6.693 7.790 2.919 1.00 0.77 O ATOM 768 CB TYR A 49 3.451 8.060 3.093 1.00 1.16 C ATOM 769 CG TYR A 49 2.325 8.671 3.923 1.00 0.87 C ATOM 770 CD1 TYR A 49 2.412 9.951 4.481 1.00 1.70 C ATOM 771 CD2 TYR A 49 1.166 7.910 4.131 1.00 2.33 C ATOM 772 CE1 TYR A 49 1.356 10.464 5.240 1.00 1.90 C ATOM 773 CE2 TYR A 49 0.109 8.423 4.890 1.00 2.49 C ATOM 774 CZ TYR A 49 0.204 9.701 5.446 1.00 1.51 C ATOM 775 OH TYR A 49 -0.837 10.208 6.195 1.00 2.05 O ATOM 0 H TYR A 49 4.303 8.304 0.835 1.00 0.73 H new ATOM 0 HA TYR A 49 4.427 10.022 3.135 1.00 0.87 H new ATOM 0 HB2 TYR A 49 3.039 7.727 2.140 1.00 1.16 H new ATOM 0 HB3 TYR A 49 3.821 7.173 3.608 1.00 1.16 H new ATOM 0 HD1 TYR A 49 3.300 10.546 4.325 1.00 1.70 H new ATOM 0 HD2 TYR A 49 1.089 6.922 3.703 1.00 2.33 H new ATOM 0 HE1 TYR A 49 1.431 11.453 5.668 1.00 1.90 H new ATOM 0 HE2 TYR A 49 -0.781 7.831 5.046 1.00 2.49 H new ATOM 0 HH TYR A 49 -1.561 9.548 6.238 1.00 2.05 H new ATOM 785 N PRO A 50 6.043 8.711 4.836 1.00 0.99 N ATOM 786 CA PRO A 50 7.183 8.152 5.573 1.00 1.08 C ATOM 787 C PRO A 50 7.041 6.617 5.601 1.00 1.14 C ATOM 788 O PRO A 50 7.959 5.912 5.964 1.00 1.38 O ATOM 789 CB PRO A 50 7.079 8.739 6.987 1.00 1.32 C ATOM 790 CG PRO A 50 5.825 9.643 7.023 1.00 1.45 C ATOM 791 CD PRO A 50 5.133 9.530 5.656 1.00 1.26 C ATOM 0 HA PRO A 50 8.146 8.391 5.123 1.00 1.08 H new ATOM 0 HB2 PRO A 50 7.000 7.943 7.728 1.00 1.32 H new ATOM 0 HB3 PRO A 50 7.973 9.313 7.231 1.00 1.32 H new ATOM 0 HG2 PRO A 50 5.151 9.331 7.821 1.00 1.45 H new ATOM 0 HG3 PRO A 50 6.104 10.677 7.227 1.00 1.45 H new ATOM 0 HD2 PRO A 50 4.153 9.061 5.747 1.00 1.26 H new ATOM 0 HD3 PRO A 50 4.976 10.512 5.210 1.00 1.26 H new ATOM 799 N HIS A 51 5.876 6.098 5.219 1.00 1.03 N ATOM 800 CA HIS A 51 5.629 4.621 5.206 1.00 1.21 C ATOM 801 C HIS A 51 6.113 3.959 6.493 1.00 1.34 C ATOM 802 O HIS A 51 7.174 3.372 6.551 1.00 3.02 O ATOM 803 CB HIS A 51 6.267 3.931 3.978 1.00 1.85 C ATOM 804 CG HIS A 51 7.624 4.498 3.647 1.00 1.47 C ATOM 805 ND1 HIS A 51 8.775 4.117 4.320 1.00 2.02 N ATOM 806 CD2 HIS A 51 8.029 5.406 2.700 1.00 2.46 C ATOM 807 CE1 HIS A 51 9.805 4.789 3.774 1.00 2.43 C ATOM 808 NE2 HIS A 51 9.406 5.588 2.782 1.00 2.73 N ATOM 0 H HIS A 51 5.080 6.658 4.913 1.00 1.03 H new ATOM 0 HA HIS A 51 4.549 4.493 5.136 1.00 1.21 H new ATOM 0 HB2 HIS A 51 6.359 2.862 4.171 1.00 1.85 H new ATOM 0 HB3 HIS A 51 5.608 4.044 3.117 1.00 1.85 H new ATOM 0 HD2 HIS A 51 7.377 5.904 1.997 1.00 2.46 H new ATOM 0 HE1 HIS A 51 10.830 4.693 4.099 1.00 2.43 H new ATOM 0 HE2 HIS A 51 9.986 6.200 2.208 1.00 2.73 H new ATOM 816 N LYS A 52 5.306 4.028 7.512 1.00 1.02 N ATOM 817 CA LYS A 52 5.649 3.386 8.806 1.00 0.94 C ATOM 818 C LYS A 52 4.495 3.629 9.775 1.00 1.10 C ATOM 819 O LYS A 52 4.689 3.939 10.935 1.00 2.14 O ATOM 820 CB LYS A 52 6.941 3.986 9.372 1.00 1.30 C ATOM 821 CG LYS A 52 6.841 5.514 9.376 1.00 2.91 C ATOM 822 CD LYS A 52 7.566 6.071 10.603 1.00 3.26 C ATOM 823 CE LYS A 52 6.873 7.353 11.068 1.00 4.83 C ATOM 824 NZ LYS A 52 7.640 7.952 12.196 1.00 5.36 N ATOM 0 H LYS A 52 4.408 4.511 7.501 1.00 1.02 H new ATOM 0 HA LYS A 52 5.806 2.317 8.662 1.00 0.94 H new ATOM 0 HB2 LYS A 52 7.110 3.620 10.385 1.00 1.30 H new ATOM 0 HB3 LYS A 52 7.794 3.669 8.772 1.00 1.30 H new ATOM 0 HG2 LYS A 52 7.281 5.920 8.465 1.00 2.91 H new ATOM 0 HG3 LYS A 52 5.795 5.820 9.389 1.00 2.91 H new ATOM 0 HD2 LYS A 52 7.565 5.333 11.405 1.00 3.26 H new ATOM 0 HD3 LYS A 52 8.609 6.276 10.360 1.00 3.26 H new ATOM 0 HE2 LYS A 52 6.806 8.062 10.243 1.00 4.83 H new ATOM 0 HE3 LYS A 52 5.853 7.134 11.384 1.00 4.83 H new ATOM 0 HZ1 LYS A 52 7.169 8.824 12.512 1.00 5.36 H new ATOM 0 HZ2 LYS A 52 7.682 7.276 12.985 1.00 5.36 H new ATOM 0 HZ3 LYS A 52 8.605 8.176 11.880 1.00 5.36 H new ATOM 838 N ILE A 53 3.291 3.500 9.287 1.00 1.24 N ATOM 839 CA ILE A 53 2.092 3.733 10.144 1.00 1.57 C ATOM 840 C ILE A 53 1.735 2.454 10.904 1.00 1.97 C ATOM 841 O ILE A 53 1.502 1.416 10.315 1.00 2.31 O ATOM 842 CB ILE A 53 0.912 4.157 9.259 1.00 1.55 C ATOM 843 CG1 ILE A 53 0.604 3.057 8.224 1.00 1.97 C ATOM 844 CG2 ILE A 53 1.272 5.455 8.530 1.00 1.59 C ATOM 845 CD1 ILE A 53 -0.663 2.305 8.635 1.00 2.76 C ATOM 0 H ILE A 53 3.085 3.241 8.322 1.00 1.24 H new ATOM 0 HA ILE A 53 2.311 4.521 10.864 1.00 1.57 H new ATOM 0 HB ILE A 53 0.032 4.313 9.883 1.00 1.55 H new ATOM 0 HG12 ILE A 53 0.472 3.499 7.237 1.00 1.97 H new ATOM 0 HG13 ILE A 53 1.443 2.365 8.154 1.00 1.97 H new ATOM 0 HG21 ILE A 53 0.437 5.762 7.899 1.00 1.59 H new ATOM 0 HG22 ILE A 53 1.481 6.237 9.260 1.00 1.59 H new ATOM 0 HG23 ILE A 53 2.154 5.292 7.911 1.00 1.59 H new ATOM 0 HD11 ILE A 53 -0.879 1.528 7.902 1.00 2.76 H new ATOM 0 HD12 ILE A 53 -0.514 1.849 9.614 1.00 2.76 H new ATOM 0 HD13 ILE A 53 -1.500 3.001 8.683 1.00 2.76 H new ATOM 857 N LYS A 54 1.687 2.528 12.210 1.00 2.29 N ATOM 858 CA LYS A 54 1.341 1.325 13.023 1.00 2.83 C ATOM 859 C LYS A 54 -0.175 1.266 13.236 1.00 2.60 C ATOM 860 O LYS A 54 -0.740 0.203 13.420 1.00 3.12 O ATOM 861 CB LYS A 54 2.044 1.409 14.379 1.00 3.56 C ATOM 862 CG LYS A 54 3.537 1.124 14.199 1.00 4.43 C ATOM 863 CD LYS A 54 4.289 2.440 13.996 1.00 4.69 C ATOM 864 CE LYS A 54 4.450 3.151 15.341 1.00 4.63 C ATOM 865 NZ LYS A 54 5.040 4.501 15.123 1.00 5.06 N ATOM 0 H LYS A 54 1.873 3.374 12.749 1.00 2.29 H new ATOM 0 HA LYS A 54 1.667 0.427 12.498 1.00 2.83 H new ATOM 0 HB2 LYS A 54 1.902 2.398 14.814 1.00 3.56 H new ATOM 0 HB3 LYS A 54 1.607 0.690 15.072 1.00 3.56 H new ATOM 0 HG2 LYS A 54 3.926 0.602 15.073 1.00 4.43 H new ATOM 0 HG3 LYS A 54 3.692 0.469 13.342 1.00 4.43 H new ATOM 0 HD2 LYS A 54 5.267 2.247 13.555 1.00 4.69 H new ATOM 0 HD3 LYS A 54 3.745 3.078 13.299 1.00 4.69 H new ATOM 0 HE2 LYS A 54 3.482 3.241 15.835 1.00 4.63 H new ATOM 0 HE3 LYS A 54 5.091 2.565 16.000 1.00 4.63 H new ATOM 0 HZ1 LYS A 54 5.149 4.984 16.038 1.00 5.06 H new ATOM 0 HZ2 LYS A 54 5.971 4.404 14.669 1.00 5.06 H new ATOM 0 HZ3 LYS A 54 4.412 5.059 14.510 1.00 5.06 H new ATOM 879 N SER A 55 -0.835 2.397 13.216 1.00 2.12 N ATOM 880 CA SER A 55 -2.315 2.413 13.422 1.00 2.07 C ATOM 881 C SER A 55 -3.015 1.835 12.186 1.00 2.02 C ATOM 882 O SER A 55 -3.445 0.697 12.186 1.00 3.27 O ATOM 883 CB SER A 55 -2.785 3.851 13.657 1.00 2.17 C ATOM 884 OG SER A 55 -2.001 4.739 12.872 1.00 3.01 O ATOM 0 H SER A 55 -0.411 3.312 13.065 1.00 2.12 H new ATOM 0 HA SER A 55 -2.565 1.806 14.292 1.00 2.07 H new ATOM 0 HB2 SER A 55 -3.838 3.949 13.393 1.00 2.17 H new ATOM 0 HB3 SER A 55 -2.696 4.106 14.713 1.00 2.17 H new ATOM 0 HG SER A 55 -2.302 5.660 13.020 1.00 3.01 H new ATOM 890 N GLY A 56 -3.135 2.611 11.136 1.00 1.44 N ATOM 891 CA GLY A 56 -3.809 2.109 9.901 1.00 1.45 C ATOM 892 C GLY A 56 -4.755 3.183 9.357 1.00 1.25 C ATOM 893 O GLY A 56 -5.008 3.253 8.169 1.00 1.32 O ATOM 0 H GLY A 56 -2.794 3.571 11.082 1.00 1.44 H new ATOM 0 HA2 GLY A 56 -3.064 1.851 9.148 1.00 1.45 H new ATOM 0 HA3 GLY A 56 -4.366 1.199 10.123 1.00 1.45 H new ATOM 897 N ALA A 57 -5.279 4.019 10.219 1.00 1.25 N ATOM 898 CA ALA A 57 -6.211 5.092 9.762 1.00 1.26 C ATOM 899 C ALA A 57 -5.473 6.079 8.848 1.00 1.07 C ATOM 900 O ALA A 57 -6.085 6.779 8.064 1.00 1.10 O ATOM 901 CB ALA A 57 -6.760 5.839 10.978 1.00 1.45 C ATOM 0 H ALA A 57 -5.100 4.003 11.223 1.00 1.25 H new ATOM 0 HA ALA A 57 -7.031 4.638 9.206 1.00 1.26 H new ATOM 0 HB1 ALA A 57 -7.441 6.623 10.647 1.00 1.45 H new ATOM 0 HB2 ALA A 57 -7.296 5.142 11.622 1.00 1.45 H new ATOM 0 HB3 ALA A 57 -5.935 6.286 11.533 1.00 1.45 H new ATOM 907 N GLU A 58 -4.165 6.145 8.945 1.00 0.96 N ATOM 908 CA GLU A 58 -3.389 7.092 8.086 1.00 0.87 C ATOM 909 C GLU A 58 -3.647 6.786 6.606 1.00 0.75 C ATOM 910 O GLU A 58 -3.581 7.663 5.765 1.00 0.65 O ATOM 911 CB GLU A 58 -1.896 6.943 8.386 1.00 0.95 C ATOM 912 CG GLU A 58 -1.547 7.749 9.638 1.00 1.53 C ATOM 913 CD GLU A 58 -0.027 7.854 9.772 1.00 2.01 C ATOM 914 OE1 GLU A 58 0.584 8.469 8.914 1.00 2.82 O ATOM 915 OE2 GLU A 58 0.502 7.317 10.732 1.00 2.95 O ATOM 0 H GLU A 58 -3.603 5.582 9.583 1.00 0.96 H new ATOM 0 HA GLU A 58 -3.706 8.113 8.300 1.00 0.87 H new ATOM 0 HB2 GLU A 58 -1.647 5.892 8.535 1.00 0.95 H new ATOM 0 HB3 GLU A 58 -1.307 7.293 7.539 1.00 0.95 H new ATOM 0 HG2 GLU A 58 -1.987 8.745 9.576 1.00 1.53 H new ATOM 0 HG3 GLU A 58 -1.968 7.269 10.521 1.00 1.53 H new ATOM 922 N ALA A 59 -3.942 5.551 6.286 1.00 0.90 N ATOM 923 CA ALA A 59 -4.211 5.183 4.864 1.00 0.93 C ATOM 924 C ALA A 59 -5.454 5.932 4.376 1.00 0.91 C ATOM 925 O ALA A 59 -5.508 6.393 3.251 1.00 1.01 O ATOM 926 CB ALA A 59 -4.451 3.676 4.764 1.00 1.24 C ATOM 0 H ALA A 59 -4.008 4.780 6.951 1.00 0.90 H new ATOM 0 HA ALA A 59 -3.354 5.454 4.247 1.00 0.93 H new ATOM 0 HB1 ALA A 59 -4.647 3.407 3.726 1.00 1.24 H new ATOM 0 HB2 ALA A 59 -3.568 3.143 5.116 1.00 1.24 H new ATOM 0 HB3 ALA A 59 -5.309 3.403 5.378 1.00 1.24 H new ATOM 932 N LYS A 60 -6.451 6.055 5.218 1.00 0.98 N ATOM 933 CA LYS A 60 -7.694 6.776 4.815 1.00 1.08 C ATOM 934 C LYS A 60 -7.373 8.255 4.598 1.00 0.94 C ATOM 935 O LYS A 60 -7.955 8.908 3.754 1.00 1.16 O ATOM 936 CB LYS A 60 -8.746 6.640 5.919 1.00 1.27 C ATOM 937 CG LYS A 60 -10.140 6.833 5.321 1.00 2.24 C ATOM 938 CD LYS A 60 -11.191 6.730 6.427 1.00 2.54 C ATOM 939 CE LYS A 60 -12.500 6.197 5.841 1.00 3.28 C ATOM 940 NZ LYS A 60 -13.564 6.240 6.882 1.00 3.76 N ATOM 0 H LYS A 60 -6.455 5.686 6.169 1.00 0.98 H new ATOM 0 HA LYS A 60 -8.081 6.346 3.891 1.00 1.08 H new ATOM 0 HB2 LYS A 60 -8.672 5.659 6.388 1.00 1.27 H new ATOM 0 HB3 LYS A 60 -8.568 7.380 6.699 1.00 1.27 H new ATOM 0 HG2 LYS A 60 -10.206 7.805 4.832 1.00 2.24 H new ATOM 0 HG3 LYS A 60 -10.327 6.079 4.557 1.00 2.24 H new ATOM 0 HD2 LYS A 60 -10.838 6.068 7.218 1.00 2.54 H new ATOM 0 HD3 LYS A 60 -11.355 7.708 6.880 1.00 2.54 H new ATOM 0 HE2 LYS A 60 -12.795 6.795 4.979 1.00 3.28 H new ATOM 0 HE3 LYS A 60 -12.363 5.175 5.488 1.00 3.28 H new ATOM 0 HZ1 LYS A 60 -14.454 5.878 6.484 1.00 3.76 H new ATOM 0 HZ2 LYS A 60 -13.282 5.651 7.691 1.00 3.76 H new ATOM 0 HZ3 LYS A 60 -13.700 7.221 7.199 1.00 3.76 H new ATOM 954 N LYS A 61 -6.442 8.782 5.352 1.00 0.77 N ATOM 955 CA LYS A 61 -6.059 10.219 5.199 1.00 0.92 C ATOM 956 C LYS A 61 -5.548 10.449 3.769 1.00 0.87 C ATOM 957 O LYS A 61 -5.920 11.401 3.114 1.00 1.07 O ATOM 958 CB LYS A 61 -4.956 10.549 6.229 1.00 1.06 C ATOM 959 CG LYS A 61 -4.278 11.897 5.916 1.00 1.42 C ATOM 960 CD LYS A 61 -5.308 13.034 5.994 1.00 2.53 C ATOM 961 CE LYS A 61 -5.137 13.968 4.792 1.00 3.77 C ATOM 962 NZ LYS A 61 -6.089 15.107 4.911 1.00 5.13 N ATOM 0 H LYS A 61 -5.927 8.275 6.072 1.00 0.77 H new ATOM 0 HA LYS A 61 -6.917 10.868 5.375 1.00 0.92 H new ATOM 0 HB2 LYS A 61 -5.388 10.581 7.229 1.00 1.06 H new ATOM 0 HB3 LYS A 61 -4.208 9.756 6.230 1.00 1.06 H new ATOM 0 HG2 LYS A 61 -3.469 12.079 6.623 1.00 1.42 H new ATOM 0 HG3 LYS A 61 -3.832 11.867 4.922 1.00 1.42 H new ATOM 0 HD2 LYS A 61 -6.317 12.623 6.007 1.00 2.53 H new ATOM 0 HD3 LYS A 61 -5.179 13.592 6.922 1.00 2.53 H new ATOM 0 HE2 LYS A 61 -4.113 14.339 4.748 1.00 3.77 H new ATOM 0 HE3 LYS A 61 -5.319 13.423 3.865 1.00 3.77 H new ATOM 0 HZ1 LYS A 61 -5.974 15.742 4.096 1.00 5.13 H new ATOM 0 HZ2 LYS A 61 -7.063 14.744 4.933 1.00 5.13 H new ATOM 0 HZ3 LYS A 61 -5.895 15.631 5.788 1.00 5.13 H new ATOM 976 N LEU A 62 -4.695 9.580 3.298 1.00 0.76 N ATOM 977 CA LEU A 62 -4.133 9.728 1.923 1.00 0.90 C ATOM 978 C LEU A 62 -5.279 9.791 0.885 1.00 1.17 C ATOM 979 O LEU A 62 -5.940 8.796 0.665 1.00 1.31 O ATOM 980 CB LEU A 62 -3.236 8.523 1.625 1.00 0.96 C ATOM 981 CG LEU A 62 -2.099 8.454 2.657 1.00 0.94 C ATOM 982 CD1 LEU A 62 -1.223 7.221 2.387 1.00 1.20 C ATOM 983 CD2 LEU A 62 -1.242 9.730 2.574 1.00 1.09 C ATOM 0 H LEU A 62 -4.360 8.765 3.812 1.00 0.76 H new ATOM 0 HA LEU A 62 -3.554 10.649 1.862 1.00 0.90 H new ATOM 0 HB2 LEU A 62 -3.823 7.605 1.655 1.00 0.96 H new ATOM 0 HB3 LEU A 62 -2.823 8.605 0.620 1.00 0.96 H new ATOM 0 HG LEU A 62 -2.528 8.375 3.656 1.00 0.94 H new ATOM 0 HD11 LEU A 62 -0.419 7.178 3.122 1.00 1.20 H new ATOM 0 HD12 LEU A 62 -1.831 6.319 2.461 1.00 1.20 H new ATOM 0 HD13 LEU A 62 -0.797 7.290 1.386 1.00 1.20 H new ATOM 0 HD21 LEU A 62 -0.437 9.676 3.307 1.00 1.09 H new ATOM 0 HD22 LEU A 62 -0.816 9.818 1.574 1.00 1.09 H new ATOM 0 HD23 LEU A 62 -1.864 10.600 2.781 1.00 1.09 H new ATOM 995 N PRO A 63 -5.501 10.950 0.273 1.00 1.45 N ATOM 996 CA PRO A 63 -6.580 11.094 -0.723 1.00 1.78 C ATOM 997 C PRO A 63 -6.284 10.232 -1.953 1.00 1.96 C ATOM 998 O PRO A 63 -5.159 10.155 -2.411 1.00 2.49 O ATOM 999 CB PRO A 63 -6.582 12.584 -1.100 1.00 2.22 C ATOM 1000 CG PRO A 63 -5.402 13.261 -0.357 1.00 2.19 C ATOM 1001 CD PRO A 63 -4.721 12.191 0.508 1.00 1.66 C ATOM 0 HA PRO A 63 -7.545 10.771 -0.332 1.00 1.78 H new ATOM 0 HB2 PRO A 63 -6.475 12.706 -2.178 1.00 2.22 H new ATOM 0 HB3 PRO A 63 -7.527 13.048 -0.819 1.00 2.22 H new ATOM 0 HG2 PRO A 63 -4.694 13.685 -1.069 1.00 2.19 H new ATOM 0 HG3 PRO A 63 -5.761 14.083 0.263 1.00 2.19 H new ATOM 0 HD2 PRO A 63 -3.677 12.060 0.224 1.00 1.66 H new ATOM 0 HD3 PRO A 63 -4.732 12.470 1.562 1.00 1.66 H new ATOM 1009 N GLY A 64 -7.289 9.589 -2.492 1.00 2.50 N ATOM 1010 CA GLY A 64 -7.076 8.735 -3.698 1.00 2.84 C ATOM 1011 C GLY A 64 -6.905 7.275 -3.278 1.00 2.54 C ATOM 1012 O GLY A 64 -7.324 6.368 -3.974 1.00 2.75 O ATOM 0 H GLY A 64 -8.249 9.619 -2.148 1.00 2.50 H new ATOM 0 HA2 GLY A 64 -7.924 8.830 -4.376 1.00 2.84 H new ATOM 0 HA3 GLY A 64 -6.193 9.072 -4.242 1.00 2.84 H new ATOM 1016 N VAL A 65 -6.287 7.041 -2.148 1.00 2.24 N ATOM 1017 CA VAL A 65 -6.077 5.639 -1.680 1.00 2.13 C ATOM 1018 C VAL A 65 -6.573 5.504 -0.238 1.00 1.93 C ATOM 1019 O VAL A 65 -6.222 6.288 0.623 1.00 2.51 O ATOM 1020 CB VAL A 65 -4.584 5.303 -1.744 1.00 2.50 C ATOM 1021 CG1 VAL A 65 -4.372 3.832 -1.385 1.00 2.36 C ATOM 1022 CG2 VAL A 65 -4.059 5.554 -3.162 1.00 3.19 C ATOM 0 H VAL A 65 -5.918 7.763 -1.529 1.00 2.24 H new ATOM 0 HA VAL A 65 -6.632 4.952 -2.318 1.00 2.13 H new ATOM 0 HB VAL A 65 -4.046 5.934 -1.037 1.00 2.50 H new ATOM 0 HG11 VAL A 65 -3.309 3.596 -1.431 1.00 2.36 H new ATOM 0 HG12 VAL A 65 -4.741 3.647 -0.376 1.00 2.36 H new ATOM 0 HG13 VAL A 65 -4.915 3.203 -2.091 1.00 2.36 H new ATOM 0 HG21 VAL A 65 -2.997 5.314 -3.204 1.00 3.19 H new ATOM 0 HG22 VAL A 65 -4.602 4.925 -3.868 1.00 3.19 H new ATOM 0 HG23 VAL A 65 -4.205 6.602 -3.424 1.00 3.19 H new ATOM 1032 N GLY A 66 -7.386 4.512 0.027 1.00 1.69 N ATOM 1033 CA GLY A 66 -7.910 4.316 1.411 1.00 2.11 C ATOM 1034 C GLY A 66 -9.291 3.660 1.348 1.00 1.89 C ATOM 1035 O GLY A 66 -10.304 4.334 1.297 1.00 3.13 O ATOM 0 H GLY A 66 -7.709 3.829 -0.658 1.00 1.69 H new ATOM 0 HA2 GLY A 66 -7.225 3.692 1.985 1.00 2.11 H new ATOM 0 HA3 GLY A 66 -7.975 5.275 1.926 1.00 2.11 H new ATOM 1039 N THR A 67 -9.338 2.352 1.352 1.00 1.45 N ATOM 1040 CA THR A 67 -10.650 1.643 1.294 1.00 1.68 C ATOM 1041 C THR A 67 -10.419 0.134 1.385 1.00 1.52 C ATOM 1042 O THR A 67 -11.137 -0.573 2.066 1.00 2.57 O ATOM 1043 CB THR A 67 -11.353 1.974 -0.025 1.00 2.42 C ATOM 1044 OG1 THR A 67 -12.538 1.197 -0.136 1.00 2.78 O ATOM 1045 CG2 THR A 67 -10.422 1.658 -1.197 1.00 3.75 C ATOM 0 H THR A 67 -8.521 1.743 1.393 1.00 1.45 H new ATOM 0 HA THR A 67 -11.274 1.966 2.128 1.00 1.68 H new ATOM 0 HB THR A 67 -11.609 3.033 -0.044 1.00 2.42 H new ATOM 0 HG1 THR A 67 -12.990 1.409 -0.979 1.00 2.78 H new ATOM 0 HG21 THR A 67 -10.925 1.894 -2.135 1.00 3.75 H new ATOM 0 HG22 THR A 67 -9.514 2.255 -1.111 1.00 3.75 H new ATOM 0 HG23 THR A 67 -10.163 0.599 -1.181 1.00 3.75 H new ATOM 1053 N LYS A 68 -9.419 -0.362 0.700 1.00 1.37 N ATOM 1054 CA LYS A 68 -9.130 -1.826 0.739 1.00 1.17 C ATOM 1055 C LYS A 68 -7.632 -2.042 0.962 1.00 0.98 C ATOM 1056 O LYS A 68 -7.229 -2.855 1.773 1.00 1.07 O ATOM 1057 CB LYS A 68 -9.545 -2.462 -0.591 1.00 1.32 C ATOM 1058 CG LYS A 68 -11.063 -2.642 -0.620 1.00 2.22 C ATOM 1059 CD LYS A 68 -11.432 -3.989 0.003 1.00 2.37 C ATOM 1060 CE LYS A 68 -12.953 -4.118 0.081 1.00 3.47 C ATOM 1061 NZ LYS A 68 -13.322 -4.971 1.246 1.00 4.61 N ATOM 0 H LYS A 68 -8.789 0.187 0.114 1.00 1.37 H new ATOM 0 HA LYS A 68 -9.689 -2.287 1.553 1.00 1.17 H new ATOM 0 HB2 LYS A 68 -9.227 -1.832 -1.422 1.00 1.32 H new ATOM 0 HB3 LYS A 68 -9.052 -3.426 -0.715 1.00 1.32 H new ATOM 0 HG2 LYS A 68 -11.546 -1.832 -0.073 1.00 2.22 H new ATOM 0 HG3 LYS A 68 -11.426 -2.593 -1.647 1.00 2.22 H new ATOM 0 HD2 LYS A 68 -11.018 -4.802 -0.593 1.00 2.37 H new ATOM 0 HD3 LYS A 68 -10.998 -4.071 1.000 1.00 2.37 H new ATOM 0 HE2 LYS A 68 -13.407 -3.132 0.181 1.00 3.47 H new ATOM 0 HE3 LYS A 68 -13.339 -4.555 -0.840 1.00 3.47 H new ATOM 0 HZ1 LYS A 68 -14.357 -5.058 1.298 1.00 4.61 H new ATOM 0 HZ2 LYS A 68 -12.900 -5.915 1.133 1.00 4.61 H new ATOM 0 HZ3 LYS A 68 -12.967 -4.536 2.121 1.00 4.61 H new ATOM 1075 N ILE A 69 -6.808 -1.320 0.247 1.00 0.85 N ATOM 1076 CA ILE A 69 -5.332 -1.474 0.409 1.00 0.71 C ATOM 1077 C ILE A 69 -4.904 -0.983 1.797 1.00 0.68 C ATOM 1078 O ILE A 69 -3.850 -1.342 2.286 1.00 0.70 O ATOM 1079 CB ILE A 69 -4.610 -0.654 -0.664 1.00 0.68 C ATOM 1080 CG1 ILE A 69 -5.168 -1.007 -2.056 1.00 0.77 C ATOM 1081 CG2 ILE A 69 -3.111 -0.967 -0.614 1.00 0.74 C ATOM 1082 CD1 ILE A 69 -5.754 0.246 -2.711 1.00 2.29 C ATOM 0 H ILE A 69 -7.096 -0.628 -0.445 1.00 0.85 H new ATOM 0 HA ILE A 69 -5.071 -2.527 0.304 1.00 0.71 H new ATOM 0 HB ILE A 69 -4.769 0.408 -0.477 1.00 0.68 H new ATOM 0 HG12 ILE A 69 -4.376 -1.419 -2.682 1.00 0.77 H new ATOM 0 HG13 ILE A 69 -5.936 -1.775 -1.966 1.00 0.77 H new ATOM 0 HG21 ILE A 69 -2.592 -0.386 -1.376 1.00 0.74 H new ATOM 0 HG22 ILE A 69 -2.718 -0.709 0.369 1.00 0.74 H new ATOM 0 HG23 ILE A 69 -2.955 -2.030 -0.800 1.00 0.74 H new ATOM 0 HD11 ILE A 69 -6.147 -0.008 -3.695 1.00 2.29 H new ATOM 0 HD12 ILE A 69 -6.558 0.639 -2.089 1.00 2.29 H new ATOM 0 HD13 ILE A 69 -4.974 1.000 -2.816 1.00 2.29 H new ATOM 1094 N ALA A 70 -5.707 -0.163 2.436 1.00 0.69 N ATOM 1095 CA ALA A 70 -5.341 0.351 3.792 1.00 0.72 C ATOM 1096 C ALA A 70 -5.163 -0.823 4.758 1.00 0.72 C ATOM 1097 O ALA A 70 -4.278 -0.823 5.594 1.00 0.71 O ATOM 1098 CB ALA A 70 -6.453 1.268 4.305 1.00 0.79 C ATOM 0 H ALA A 70 -6.600 0.171 2.075 1.00 0.69 H new ATOM 0 HA ALA A 70 -4.407 0.909 3.727 1.00 0.72 H new ATOM 0 HB1 ALA A 70 -6.188 1.644 5.293 1.00 0.79 H new ATOM 0 HB2 ALA A 70 -6.578 2.106 3.620 1.00 0.79 H new ATOM 0 HB3 ALA A 70 -7.386 0.708 4.368 1.00 0.79 H new ATOM 1104 N GLU A 71 -5.997 -1.828 4.645 1.00 0.81 N ATOM 1105 CA GLU A 71 -5.882 -3.010 5.548 1.00 0.86 C ATOM 1106 C GLU A 71 -4.531 -3.691 5.321 1.00 0.76 C ATOM 1107 O GLU A 71 -3.950 -4.258 6.227 1.00 0.71 O ATOM 1108 CB GLU A 71 -7.010 -3.997 5.245 1.00 1.01 C ATOM 1109 CG GLU A 71 -7.044 -5.082 6.323 1.00 1.61 C ATOM 1110 CD GLU A 71 -7.576 -4.487 7.628 1.00 2.69 C ATOM 1111 OE1 GLU A 71 -8.615 -3.850 7.586 1.00 3.28 O ATOM 1112 OE2 GLU A 71 -6.935 -4.681 8.649 1.00 3.91 O ATOM 0 H GLU A 71 -6.754 -1.878 3.963 1.00 0.81 H new ATOM 0 HA GLU A 71 -5.957 -2.685 6.586 1.00 0.86 H new ATOM 0 HB2 GLU A 71 -7.966 -3.474 5.211 1.00 1.01 H new ATOM 0 HB3 GLU A 71 -6.859 -4.449 4.265 1.00 1.01 H new ATOM 0 HG2 GLU A 71 -7.678 -5.909 6.002 1.00 1.61 H new ATOM 0 HG3 GLU A 71 -6.044 -5.488 6.477 1.00 1.61 H new ATOM 1119 N LYS A 72 -4.028 -3.634 4.113 1.00 0.80 N ATOM 1120 CA LYS A 72 -2.713 -4.270 3.813 1.00 0.78 C ATOM 1121 C LYS A 72 -1.596 -3.451 4.462 1.00 0.68 C ATOM 1122 O LYS A 72 -0.640 -3.993 4.982 1.00 0.70 O ATOM 1123 CB LYS A 72 -2.500 -4.315 2.298 1.00 0.88 C ATOM 1124 CG LYS A 72 -3.037 -5.637 1.745 1.00 1.25 C ATOM 1125 CD LYS A 72 -2.375 -5.934 0.399 1.00 1.67 C ATOM 1126 CE LYS A 72 -2.681 -7.375 -0.014 1.00 1.90 C ATOM 1127 NZ LYS A 72 -1.612 -8.277 0.501 1.00 2.51 N ATOM 0 H LYS A 72 -4.475 -3.172 3.321 1.00 0.80 H new ATOM 0 HA LYS A 72 -2.699 -5.285 4.210 1.00 0.78 H new ATOM 0 HB2 LYS A 72 -3.010 -3.476 1.824 1.00 0.88 H new ATOM 0 HB3 LYS A 72 -1.440 -4.216 2.066 1.00 0.88 H new ATOM 0 HG2 LYS A 72 -2.836 -6.446 2.448 1.00 1.25 H new ATOM 0 HG3 LYS A 72 -4.119 -5.581 1.625 1.00 1.25 H new ATOM 0 HD2 LYS A 72 -2.741 -5.242 -0.359 1.00 1.67 H new ATOM 0 HD3 LYS A 72 -1.297 -5.786 0.471 1.00 1.67 H new ATOM 0 HE2 LYS A 72 -3.650 -7.680 0.381 1.00 1.90 H new ATOM 0 HE3 LYS A 72 -2.742 -7.448 -1.100 1.00 1.90 H new ATOM 0 HZ1 LYS A 72 -1.820 -9.257 0.221 1.00 2.51 H new ATOM 0 HZ2 LYS A 72 -0.695 -7.990 0.104 1.00 2.51 H new ATOM 0 HZ3 LYS A 72 -1.575 -8.214 1.538 1.00 2.51 H new ATOM 1141 N ILE A 73 -1.718 -2.145 4.446 1.00 0.65 N ATOM 1142 CA ILE A 73 -0.668 -1.274 5.070 1.00 0.62 C ATOM 1143 C ILE A 73 -0.516 -1.652 6.544 1.00 0.60 C ATOM 1144 O ILE A 73 0.560 -1.574 7.106 1.00 0.70 O ATOM 1145 CB ILE A 73 -1.082 0.202 4.959 1.00 0.69 C ATOM 1146 CG1 ILE A 73 -1.421 0.563 3.499 1.00 0.88 C ATOM 1147 CG2 ILE A 73 0.062 1.094 5.449 1.00 0.72 C ATOM 1148 CD1 ILE A 73 -0.222 0.284 2.586 1.00 0.90 C ATOM 0 H ILE A 73 -2.501 -1.642 4.027 1.00 0.65 H new ATOM 0 HA ILE A 73 0.280 -1.418 4.552 1.00 0.62 H new ATOM 0 HB ILE A 73 -1.967 0.362 5.575 1.00 0.69 H new ATOM 0 HG12 ILE A 73 -2.282 -0.016 3.165 1.00 0.88 H new ATOM 0 HG13 ILE A 73 -1.699 1.615 3.433 1.00 0.88 H new ATOM 0 HG21 ILE A 73 -0.233 2.140 5.370 1.00 0.72 H new ATOM 0 HG22 ILE A 73 0.287 0.858 6.489 1.00 0.72 H new ATOM 0 HG23 ILE A 73 0.947 0.919 4.837 1.00 0.72 H new ATOM 0 HD11 ILE A 73 -0.478 0.544 1.559 1.00 0.90 H new ATOM 0 HD12 ILE A 73 0.629 0.882 2.910 1.00 0.90 H new ATOM 0 HD13 ILE A 73 0.037 -0.774 2.638 1.00 0.90 H new ATOM 1160 N ASP A 74 -1.587 -2.075 7.164 1.00 0.61 N ATOM 1161 CA ASP A 74 -1.518 -2.481 8.597 1.00 0.72 C ATOM 1162 C ASP A 74 -1.100 -3.954 8.687 1.00 0.69 C ATOM 1163 O ASP A 74 -0.551 -4.389 9.681 1.00 0.82 O ATOM 1164 CB ASP A 74 -2.894 -2.300 9.245 1.00 0.85 C ATOM 1165 CG ASP A 74 -2.742 -2.286 10.767 1.00 1.77 C ATOM 1166 OD1 ASP A 74 -1.897 -1.552 11.252 1.00 2.79 O ATOM 1167 OD2 ASP A 74 -3.474 -3.010 11.422 1.00 2.65 O ATOM 0 H ASP A 74 -2.510 -2.157 6.737 1.00 0.61 H new ATOM 0 HA ASP A 74 -0.788 -1.862 9.118 1.00 0.72 H new ATOM 0 HB2 ASP A 74 -3.348 -1.369 8.905 1.00 0.85 H new ATOM 0 HB3 ASP A 74 -3.560 -3.108 8.943 1.00 0.85 H new ATOM 1172 N GLU A 75 -1.354 -4.724 7.653 1.00 0.68 N ATOM 1173 CA GLU A 75 -0.976 -6.169 7.670 1.00 0.84 C ATOM 1174 C GLU A 75 0.532 -6.315 7.899 1.00 0.93 C ATOM 1175 O GLU A 75 0.975 -7.212 8.592 1.00 1.13 O ATOM 1176 CB GLU A 75 -1.349 -6.808 6.329 1.00 0.96 C ATOM 1177 CG GLU A 75 -1.702 -8.281 6.546 1.00 1.23 C ATOM 1178 CD GLU A 75 -3.092 -8.386 7.177 1.00 2.22 C ATOM 1179 OE1 GLU A 75 -3.189 -8.214 8.381 1.00 3.33 O ATOM 1180 OE2 GLU A 75 -4.036 -8.637 6.446 1.00 3.08 O ATOM 0 H GLU A 75 -1.809 -4.409 6.796 1.00 0.68 H new ATOM 0 HA GLU A 75 -1.511 -6.668 8.479 1.00 0.84 H new ATOM 0 HB2 GLU A 75 -2.195 -6.282 5.886 1.00 0.96 H new ATOM 0 HB3 GLU A 75 -0.518 -6.722 5.629 1.00 0.96 H new ATOM 0 HG2 GLU A 75 -1.681 -8.815 5.596 1.00 1.23 H new ATOM 0 HG3 GLU A 75 -0.961 -8.752 7.192 1.00 1.23 H new ATOM 1187 N PHE A 76 1.323 -5.436 7.331 1.00 0.88 N ATOM 1188 CA PHE A 76 2.807 -5.524 7.534 1.00 1.08 C ATOM 1189 C PHE A 76 3.160 -4.698 8.768 1.00 1.01 C ATOM 1190 O PHE A 76 4.024 -5.051 9.547 1.00 1.09 O ATOM 1191 CB PHE A 76 3.617 -4.963 6.328 1.00 1.45 C ATOM 1192 CG PHE A 76 2.750 -4.623 5.138 1.00 1.10 C ATOM 1193 CD1 PHE A 76 1.982 -5.605 4.510 1.00 2.42 C ATOM 1194 CD2 PHE A 76 2.731 -3.306 4.665 1.00 1.69 C ATOM 1195 CE1 PHE A 76 1.192 -5.268 3.406 1.00 2.48 C ATOM 1196 CE2 PHE A 76 1.943 -2.968 3.565 1.00 2.16 C ATOM 1197 CZ PHE A 76 1.171 -3.948 2.932 1.00 1.83 C ATOM 0 H PHE A 76 1.010 -4.666 6.740 1.00 0.88 H new ATOM 0 HA PHE A 76 3.068 -6.577 7.645 1.00 1.08 H new ATOM 0 HB2 PHE A 76 4.156 -4.070 6.644 1.00 1.45 H new ATOM 0 HB3 PHE A 76 4.365 -5.697 6.027 1.00 1.45 H new ATOM 0 HD1 PHE A 76 1.998 -6.621 4.875 1.00 2.42 H new ATOM 0 HD2 PHE A 76 3.328 -2.550 5.153 1.00 1.69 H new ATOM 0 HE1 PHE A 76 0.597 -6.026 2.918 1.00 2.48 H new ATOM 0 HE2 PHE A 76 1.929 -1.951 3.202 1.00 2.16 H new ATOM 0 HZ PHE A 76 0.560 -3.689 2.080 1.00 1.83 H new ATOM 1207 N LEU A 77 2.504 -3.584 8.920 1.00 1.04 N ATOM 1208 CA LEU A 77 2.786 -2.678 10.065 1.00 1.24 C ATOM 1209 C LEU A 77 1.864 -2.999 11.249 1.00 1.28 C ATOM 1210 O LEU A 77 1.563 -2.136 12.054 1.00 1.72 O ATOM 1211 CB LEU A 77 2.560 -1.233 9.602 1.00 1.51 C ATOM 1212 CG LEU A 77 3.747 -0.747 8.748 1.00 1.45 C ATOM 1213 CD1 LEU A 77 5.011 -0.727 9.606 1.00 2.67 C ATOM 1214 CD2 LEU A 77 3.980 -1.673 7.552 1.00 2.82 C ATOM 0 H LEU A 77 1.772 -3.258 8.289 1.00 1.04 H new ATOM 0 HA LEU A 77 3.816 -2.814 10.395 1.00 1.24 H new ATOM 0 HB2 LEU A 77 1.638 -1.170 9.023 1.00 1.51 H new ATOM 0 HB3 LEU A 77 2.437 -0.583 10.468 1.00 1.51 H new ATOM 0 HG LEU A 77 3.516 0.253 8.380 1.00 1.45 H new ATOM 0 HD11 LEU A 77 5.853 -0.384 9.005 1.00 2.67 H new ATOM 0 HD12 LEU A 77 4.868 -0.052 10.449 1.00 2.67 H new ATOM 0 HD13 LEU A 77 5.215 -1.732 9.976 1.00 2.67 H new ATOM 0 HD21 LEU A 77 4.823 -1.306 6.967 1.00 2.82 H new ATOM 0 HD22 LEU A 77 4.196 -2.680 7.908 1.00 2.82 H new ATOM 0 HD23 LEU A 77 3.087 -1.693 6.928 1.00 2.82 H new ATOM 1226 N ALA A 78 1.414 -4.225 11.367 1.00 1.06 N ATOM 1227 CA ALA A 78 0.516 -4.590 12.501 1.00 1.23 C ATOM 1228 C ALA A 78 1.359 -5.050 13.693 1.00 1.68 C ATOM 1229 O ALA A 78 1.180 -4.588 14.805 1.00 2.34 O ATOM 1230 CB ALA A 78 -0.417 -5.725 12.072 1.00 1.13 C ATOM 0 H ALA A 78 1.632 -4.987 10.725 1.00 1.06 H new ATOM 0 HA ALA A 78 -0.076 -3.721 12.786 1.00 1.23 H new ATOM 0 HB1 ALA A 78 -1.072 -5.990 12.902 1.00 1.13 H new ATOM 0 HB2 ALA A 78 -1.019 -5.400 11.224 1.00 1.13 H new ATOM 0 HB3 ALA A 78 0.175 -6.594 11.785 1.00 1.13 H new