USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=10 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 Single : A 16 THR OG1 : rot 60:sc= -4.15! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc=-0.00955 X(o=-0.0095,f=-0.0019) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0158) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.419 X(o=-0.42,f=-0.8) USER MOD Single : A 35 LYS NZ :NH3+ -144:sc= -0.0182 (180deg=-0.615) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0408 X(o=-0.041,f=-0.083) 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 -38:sc= 1.13 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 0:sc= -2.94 USER MOD Single : A 51 HIS : no HD1:sc= -5.49! C(o=-5.5!,f=-6.7!) USER MOD Single : A 52 LYS NZ :NH3+ -164:sc=-0.00298 (180deg=-0.139) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 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= 0.0177 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 9.946 1.850 7.041 1.00 2.56 N ATOM 203 CA GLY A 13 8.901 0.780 7.059 1.00 1.43 C ATOM 204 C GLY A 13 9.002 -0.071 5.787 1.00 1.50 C ATOM 205 O GLY A 13 9.998 -0.040 5.089 1.00 2.91 O ATOM 0 HA2 GLY A 13 9.029 0.150 7.939 1.00 1.43 H new ATOM 0 HA3 GLY A 13 7.910 1.229 7.129 1.00 1.43 H new ATOM 209 N GLY A 14 7.978 -0.833 5.486 1.00 1.26 N ATOM 210 CA GLY A 14 8.011 -1.692 4.263 1.00 1.13 C ATOM 211 C GLY A 14 6.661 -1.625 3.542 1.00 0.96 C ATOM 212 O GLY A 14 6.210 -2.594 2.963 1.00 1.09 O ATOM 0 H GLY A 14 7.121 -0.896 6.035 1.00 1.26 H new ATOM 0 HA2 GLY A 14 8.806 -1.359 3.596 1.00 1.13 H new ATOM 0 HA3 GLY A 14 8.236 -2.723 4.538 1.00 1.13 H new ATOM 216 N ILE A 15 6.017 -0.486 3.575 1.00 0.81 N ATOM 217 CA ILE A 15 4.697 -0.341 2.893 1.00 0.71 C ATOM 218 C ILE A 15 4.889 -0.336 1.385 1.00 0.58 C ATOM 219 O ILE A 15 4.383 -1.187 0.683 1.00 0.64 O ATOM 220 CB ILE A 15 4.060 0.985 3.289 1.00 0.66 C ATOM 221 CG1 ILE A 15 3.988 1.095 4.809 1.00 0.86 C ATOM 222 CG2 ILE A 15 2.646 1.069 2.713 1.00 0.69 C ATOM 223 CD1 ILE A 15 3.390 2.451 5.167 1.00 1.15 C ATOM 0 H ILE A 15 6.351 0.354 4.048 1.00 0.81 H new ATOM 0 HA ILE A 15 4.061 -1.175 3.189 1.00 0.71 H new ATOM 0 HB ILE A 15 4.667 1.800 2.895 1.00 0.66 H new ATOM 0 HG12 ILE A 15 3.376 0.291 5.219 1.00 0.86 H new ATOM 0 HG13 ILE A 15 4.982 0.992 5.244 1.00 0.86 H new ATOM 0 HG21 ILE A 15 2.193 2.019 2.998 1.00 0.69 H new ATOM 0 HG22 ILE A 15 2.691 1.000 1.626 1.00 0.69 H new ATOM 0 HG23 ILE A 15 2.045 0.248 3.104 1.00 0.69 H new ATOM 0 HD11 ILE A 15 3.331 2.548 6.251 1.00 1.15 H new ATOM 0 HD12 ILE A 15 4.021 3.244 4.766 1.00 1.15 H new ATOM 0 HD13 ILE A 15 2.390 2.532 4.740 1.00 1.15 H new ATOM 235 N THR A 16 5.585 0.649 0.883 1.00 0.49 N ATOM 236 CA THR A 16 5.784 0.758 -0.586 1.00 0.46 C ATOM 237 C THR A 16 6.456 -0.505 -1.144 1.00 0.50 C ATOM 238 O THR A 16 6.383 -0.778 -2.327 1.00 0.50 O ATOM 239 CB THR A 16 6.658 1.976 -0.894 1.00 0.52 C ATOM 240 OG1 THR A 16 6.975 1.990 -2.281 1.00 0.60 O ATOM 241 CG2 THR A 16 7.945 1.907 -0.072 1.00 0.64 C ATOM 0 H THR A 16 6.026 1.386 1.433 1.00 0.49 H new ATOM 0 HA THR A 16 4.808 0.870 -1.059 1.00 0.46 H new ATOM 0 HB THR A 16 6.117 2.886 -0.636 1.00 0.52 H new ATOM 0 HG1 THR A 16 6.148 2.038 -2.805 1.00 0.60 H new ATOM 0 HG21 THR A 16 8.565 2.776 -0.294 1.00 0.64 H new ATOM 0 HG22 THR A 16 7.699 1.898 0.990 1.00 0.64 H new ATOM 0 HG23 THR A 16 8.490 0.998 -0.325 1.00 0.64 H new ATOM 249 N ASP A 17 7.122 -1.266 -0.310 1.00 0.58 N ATOM 250 CA ASP A 17 7.808 -2.499 -0.798 1.00 0.65 C ATOM 251 C ASP A 17 6.791 -3.628 -0.986 1.00 0.62 C ATOM 252 O ASP A 17 6.930 -4.456 -1.868 1.00 0.72 O ATOM 253 CB ASP A 17 8.861 -2.929 0.224 1.00 0.77 C ATOM 254 CG ASP A 17 9.752 -4.013 -0.386 1.00 2.05 C ATOM 255 OD1 ASP A 17 10.197 -3.827 -1.506 1.00 2.74 O ATOM 256 OD2 ASP A 17 9.975 -5.012 0.280 1.00 3.37 O ATOM 0 H ASP A 17 7.219 -1.085 0.689 1.00 0.58 H new ATOM 0 HA ASP A 17 8.285 -2.288 -1.755 1.00 0.65 H new ATOM 0 HB2 ASP A 17 9.465 -2.072 0.522 1.00 0.77 H new ATOM 0 HB3 ASP A 17 8.376 -3.306 1.125 1.00 0.77 H new ATOM 261 N MET A 18 5.779 -3.675 -0.158 1.00 0.79 N ATOM 262 CA MET A 18 4.756 -4.758 -0.277 1.00 0.84 C ATOM 263 C MET A 18 3.636 -4.337 -1.239 1.00 0.80 C ATOM 264 O MET A 18 2.905 -5.173 -1.742 1.00 0.84 O ATOM 265 CB MET A 18 4.162 -5.043 1.107 1.00 0.97 C ATOM 266 CG MET A 18 4.874 -6.244 1.738 1.00 1.27 C ATOM 267 SD MET A 18 6.604 -5.821 2.068 1.00 2.54 S ATOM 268 CE MET A 18 7.349 -7.234 1.217 1.00 3.26 C ATOM 0 H MET A 18 5.616 -3.009 0.597 1.00 0.79 H new ATOM 0 HA MET A 18 5.234 -5.656 -0.670 1.00 0.84 H new ATOM 0 HB2 MET A 18 4.270 -4.167 1.747 1.00 0.97 H new ATOM 0 HB3 MET A 18 3.094 -5.245 1.020 1.00 0.97 H new ATOM 0 HG2 MET A 18 4.376 -6.529 2.665 1.00 1.27 H new ATOM 0 HG3 MET A 18 4.820 -7.103 1.070 1.00 1.27 H new ATOM 0 HE1 MET A 18 8.435 -7.175 1.296 1.00 3.26 H new ATOM 0 HE2 MET A 18 7.002 -8.160 1.676 1.00 3.26 H new ATOM 0 HE3 MET A 18 7.060 -7.220 0.166 1.00 3.26 H new ATOM 278 N LEU A 19 3.501 -3.060 -1.515 1.00 0.76 N ATOM 279 CA LEU A 19 2.436 -2.611 -2.453 1.00 0.77 C ATOM 280 C LEU A 19 2.990 -2.696 -3.868 1.00 0.73 C ATOM 281 O LEU A 19 2.328 -3.138 -4.789 1.00 0.79 O ATOM 282 CB LEU A 19 2.028 -1.167 -2.139 1.00 0.78 C ATOM 283 CG LEU A 19 1.293 -1.102 -0.792 1.00 0.76 C ATOM 284 CD1 LEU A 19 0.823 0.329 -0.545 1.00 1.71 C ATOM 285 CD2 LEU A 19 0.071 -2.030 -0.807 1.00 1.98 C ATOM 0 H LEU A 19 4.083 -2.316 -1.130 1.00 0.76 H new ATOM 0 HA LEU A 19 1.555 -3.244 -2.350 1.00 0.77 H new ATOM 0 HB2 LEU A 19 2.912 -0.530 -2.110 1.00 0.78 H new ATOM 0 HB3 LEU A 19 1.385 -0.783 -2.931 1.00 0.78 H new ATOM 0 HG LEU A 19 1.975 -1.418 -0.002 1.00 0.76 H new ATOM 0 HD11 LEU A 19 0.300 0.381 0.410 1.00 1.71 H new ATOM 0 HD12 LEU A 19 1.685 0.996 -0.524 1.00 1.71 H new ATOM 0 HD13 LEU A 19 0.148 0.633 -1.345 1.00 1.71 H new ATOM 0 HD21 LEU A 19 -0.440 -1.974 0.154 1.00 1.98 H new ATOM 0 HD22 LEU A 19 -0.611 -1.721 -1.599 1.00 1.98 H new ATOM 0 HD23 LEU A 19 0.395 -3.055 -0.986 1.00 1.98 H new ATOM 297 N VAL A 20 4.218 -2.294 -4.029 1.00 0.67 N ATOM 298 CA VAL A 20 4.868 -2.360 -5.361 1.00 0.70 C ATOM 299 C VAL A 20 5.164 -3.827 -5.692 1.00 0.73 C ATOM 300 O VAL A 20 5.220 -4.211 -6.844 1.00 0.79 O ATOM 301 CB VAL A 20 6.172 -1.558 -5.319 1.00 0.70 C ATOM 302 CG1 VAL A 20 6.838 -1.586 -6.691 1.00 0.87 C ATOM 303 CG2 VAL A 20 5.862 -0.109 -4.935 1.00 0.67 C ATOM 0 H VAL A 20 4.804 -1.918 -3.284 1.00 0.67 H new ATOM 0 HA VAL A 20 4.214 -1.941 -6.126 1.00 0.70 H new ATOM 0 HB VAL A 20 6.844 -1.999 -4.583 1.00 0.70 H new ATOM 0 HG11 VAL A 20 7.765 -1.014 -6.657 1.00 0.87 H new ATOM 0 HG12 VAL A 20 7.057 -2.617 -6.968 1.00 0.87 H new ATOM 0 HG13 VAL A 20 6.168 -1.147 -7.430 1.00 0.87 H new ATOM 0 HG21 VAL A 20 6.788 0.465 -4.904 1.00 0.67 H new ATOM 0 HG22 VAL A 20 5.189 0.327 -5.673 1.00 0.67 H new ATOM 0 HG23 VAL A 20 5.388 -0.086 -3.954 1.00 0.67 H new ATOM 313 N GLU A 21 5.349 -4.650 -4.684 1.00 0.75 N ATOM 314 CA GLU A 21 5.633 -6.092 -4.929 1.00 0.82 C ATOM 315 C GLU A 21 4.394 -6.754 -5.534 1.00 0.83 C ATOM 316 O GLU A 21 4.481 -7.476 -6.515 1.00 0.90 O ATOM 317 CB GLU A 21 5.981 -6.777 -3.605 1.00 0.87 C ATOM 318 CG GLU A 21 7.498 -6.769 -3.407 1.00 1.81 C ATOM 319 CD GLU A 21 8.090 -8.073 -3.943 1.00 2.27 C ATOM 320 OE1 GLU A 21 7.639 -8.522 -4.983 1.00 3.36 O ATOM 321 OE2 GLU A 21 8.986 -8.600 -3.304 1.00 2.88 O ATOM 0 H GLU A 21 5.314 -4.379 -3.701 1.00 0.75 H new ATOM 0 HA GLU A 21 6.473 -6.187 -5.617 1.00 0.82 H new ATOM 0 HB2 GLU A 21 5.493 -6.261 -2.778 1.00 0.87 H new ATOM 0 HB3 GLU A 21 5.609 -7.802 -3.605 1.00 0.87 H new ATOM 0 HG2 GLU A 21 7.938 -5.917 -3.925 1.00 1.81 H new ATOM 0 HG3 GLU A 21 7.737 -6.657 -2.349 1.00 1.81 H new ATOM 328 N LEU A 22 3.233 -6.513 -4.963 1.00 0.82 N ATOM 329 CA LEU A 22 1.993 -7.133 -5.517 1.00 0.90 C ATOM 330 C LEU A 22 1.800 -6.677 -6.964 1.00 0.86 C ATOM 331 O LEU A 22 1.326 -7.423 -7.797 1.00 0.92 O ATOM 332 CB LEU A 22 0.772 -6.727 -4.689 1.00 1.07 C ATOM 333 CG LEU A 22 -0.271 -7.848 -4.759 1.00 1.17 C ATOM 334 CD1 LEU A 22 -1.437 -7.525 -3.834 1.00 1.50 C ATOM 335 CD2 LEU A 22 -0.791 -7.981 -6.194 1.00 2.00 C ATOM 0 H LEU A 22 3.096 -5.919 -4.145 1.00 0.82 H new ATOM 0 HA LEU A 22 2.097 -8.217 -5.479 1.00 0.90 H new ATOM 0 HB2 LEU A 22 1.062 -6.546 -3.654 1.00 1.07 H new ATOM 0 HB3 LEU A 22 0.351 -5.796 -5.070 1.00 1.07 H new ATOM 0 HG LEU A 22 0.193 -8.784 -4.449 1.00 1.17 H new ATOM 0 HD11 LEU A 22 -2.176 -8.325 -3.887 1.00 1.50 H new ATOM 0 HD12 LEU A 22 -1.075 -7.433 -2.810 1.00 1.50 H new ATOM 0 HD13 LEU A 22 -1.896 -6.586 -4.142 1.00 1.50 H new ATOM 0 HD21 LEU A 22 -1.532 -8.779 -6.240 1.00 2.00 H new ATOM 0 HD22 LEU A 22 -1.249 -7.042 -6.503 1.00 2.00 H new ATOM 0 HD23 LEU A 22 0.038 -8.217 -6.861 1.00 2.00 H new ATOM 347 N ALA A 23 2.184 -5.464 -7.272 1.00 0.83 N ATOM 348 CA ALA A 23 2.042 -4.975 -8.673 1.00 0.88 C ATOM 349 C ALA A 23 3.063 -5.706 -9.551 1.00 0.90 C ATOM 350 O ALA A 23 2.829 -5.960 -10.716 1.00 0.94 O ATOM 351 CB ALA A 23 2.301 -3.469 -8.725 1.00 0.96 C ATOM 0 H ALA A 23 2.588 -4.795 -6.616 1.00 0.83 H new ATOM 0 HA ALA A 23 1.032 -5.170 -9.034 1.00 0.88 H new ATOM 0 HB1 ALA A 23 2.196 -3.117 -9.751 1.00 0.96 H new ATOM 0 HB2 ALA A 23 1.581 -2.954 -8.089 1.00 0.96 H new ATOM 0 HB3 ALA A 23 3.311 -3.261 -8.372 1.00 0.96 H new ATOM 357 N ASN A 24 4.187 -6.065 -8.981 1.00 0.91 N ATOM 358 CA ASN A 24 5.230 -6.804 -9.745 1.00 0.99 C ATOM 359 C ASN A 24 4.781 -8.257 -9.965 1.00 0.97 C ATOM 360 O ASN A 24 5.411 -8.987 -10.703 1.00 1.09 O ATOM 361 CB ASN A 24 6.541 -6.791 -8.955 1.00 1.08 C ATOM 362 CG ASN A 24 7.707 -7.104 -9.894 1.00 1.59 C ATOM 363 OD1 ASN A 24 8.210 -6.228 -10.571 1.00 2.18 O ATOM 364 ND2 ASN A 24 8.163 -8.324 -9.964 1.00 2.44 N ATOM 0 H ASN A 24 4.425 -5.874 -8.008 1.00 0.91 H new ATOM 0 HA ASN A 24 5.379 -6.323 -10.712 1.00 0.99 H new ATOM 0 HB2 ASN A 24 6.687 -5.817 -8.489 1.00 1.08 H new ATOM 0 HB3 ASN A 24 6.501 -7.526 -8.151 1.00 1.08 H new ATOM 0 HD21 ASN A 24 8.941 -8.543 -10.586 1.00 2.44 H new ATOM 0 HD22 ASN A 24 7.742 -9.059 -9.396 1.00 2.44 H new ATOM 371 N PHE A 25 3.694 -8.671 -9.318 1.00 0.88 N ATOM 372 CA PHE A 25 3.135 -10.070 -9.446 1.00 0.91 C ATOM 373 C PHE A 25 3.422 -10.676 -10.829 1.00 1.00 C ATOM 374 O PHE A 25 3.897 -11.789 -10.944 1.00 1.23 O ATOM 375 CB PHE A 25 1.609 -9.987 -9.246 1.00 0.95 C ATOM 376 CG PHE A 25 1.192 -10.454 -7.862 1.00 1.07 C ATOM 377 CD1 PHE A 25 2.045 -10.317 -6.756 1.00 2.04 C ATOM 378 CD2 PHE A 25 -0.077 -11.020 -7.694 1.00 2.03 C ATOM 379 CE1 PHE A 25 1.626 -10.747 -5.493 1.00 2.20 C ATOM 380 CE2 PHE A 25 -0.495 -11.447 -6.431 1.00 2.20 C ATOM 381 CZ PHE A 25 0.356 -11.311 -5.329 1.00 1.59 C ATOM 0 H PHE A 25 3.159 -8.073 -8.688 1.00 0.88 H new ATOM 0 HA PHE A 25 3.608 -10.708 -8.699 1.00 0.91 H new ATOM 0 HB2 PHE A 25 1.279 -8.959 -9.397 1.00 0.95 H new ATOM 0 HB3 PHE A 25 1.111 -10.596 -10.000 1.00 0.95 H new ATOM 0 HD1 PHE A 25 3.025 -9.880 -6.880 1.00 2.04 H new ATOM 0 HD2 PHE A 25 -0.735 -11.127 -8.543 1.00 2.03 H new ATOM 0 HE1 PHE A 25 2.284 -10.644 -4.643 1.00 2.20 H new ATOM 0 HE2 PHE A 25 -1.475 -11.882 -6.305 1.00 2.20 H new ATOM 0 HZ PHE A 25 0.033 -11.641 -4.353 1.00 1.59 H new ATOM 391 N GLU A 26 3.146 -9.933 -11.872 1.00 1.00 N ATOM 392 CA GLU A 26 3.403 -10.429 -13.266 1.00 1.19 C ATOM 393 C GLU A 26 2.839 -11.847 -13.457 1.00 1.24 C ATOM 394 O GLU A 26 3.320 -12.605 -14.279 1.00 1.64 O ATOM 395 CB GLU A 26 4.912 -10.449 -13.522 1.00 1.46 C ATOM 396 CG GLU A 26 5.424 -9.015 -13.670 1.00 2.12 C ATOM 397 CD GLU A 26 6.953 -9.010 -13.613 1.00 2.67 C ATOM 398 OE1 GLU A 26 7.493 -9.546 -12.659 1.00 3.58 O ATOM 399 OE2 GLU A 26 7.559 -8.470 -14.524 1.00 3.15 O ATOM 0 H GLU A 26 2.750 -8.995 -11.820 1.00 1.00 H new ATOM 0 HA GLU A 26 2.908 -9.760 -13.970 1.00 1.19 H new ATOM 0 HB2 GLU A 26 5.425 -10.946 -12.699 1.00 1.46 H new ATOM 0 HB3 GLU A 26 5.131 -11.019 -14.425 1.00 1.46 H new ATOM 0 HG2 GLU A 26 5.083 -8.592 -14.615 1.00 2.12 H new ATOM 0 HG3 GLU A 26 5.018 -8.389 -12.876 1.00 2.12 H new ATOM 406 N LYS A 27 1.829 -12.207 -12.704 1.00 1.09 N ATOM 407 CA LYS A 27 1.237 -13.570 -12.838 1.00 1.28 C ATOM 408 C LYS A 27 -0.179 -13.566 -12.255 1.00 1.27 C ATOM 409 O LYS A 27 -1.154 -13.650 -12.979 1.00 1.39 O ATOM 410 CB LYS A 27 2.107 -14.583 -12.082 1.00 1.62 C ATOM 411 CG LYS A 27 2.227 -15.872 -12.899 1.00 2.00 C ATOM 412 CD LYS A 27 3.077 -16.887 -12.132 1.00 2.74 C ATOM 413 CE LYS A 27 4.558 -16.636 -12.420 1.00 3.58 C ATOM 414 NZ LYS A 27 4.922 -17.256 -13.726 1.00 4.20 N ATOM 0 H LYS A 27 1.389 -11.613 -12.001 1.00 1.09 H new ATOM 0 HA LYS A 27 1.194 -13.850 -13.891 1.00 1.28 H new ATOM 0 HB2 LYS A 27 3.096 -14.163 -11.900 1.00 1.62 H new ATOM 0 HB3 LYS A 27 1.668 -14.798 -11.108 1.00 1.62 H new ATOM 0 HG2 LYS A 27 1.237 -16.285 -13.094 1.00 2.00 H new ATOM 0 HG3 LYS A 27 2.681 -15.660 -13.867 1.00 2.00 H new ATOM 0 HD2 LYS A 27 2.885 -16.803 -11.062 1.00 2.74 H new ATOM 0 HD3 LYS A 27 2.805 -17.901 -12.426 1.00 2.74 H new ATOM 0 HE2 LYS A 27 4.758 -15.565 -12.445 1.00 3.58 H new ATOM 0 HE3 LYS A 27 5.171 -17.056 -11.622 1.00 3.58 H new ATOM 0 HZ1 LYS A 27 5.954 -17.220 -13.852 1.00 4.20 H new ATOM 0 HZ2 LYS A 27 4.606 -18.247 -13.740 1.00 4.20 H new ATOM 0 HZ3 LYS A 27 4.461 -16.734 -14.498 1.00 4.20 H new ATOM 428 N ASN A 28 -0.299 -13.458 -10.955 1.00 1.32 N ATOM 429 CA ASN A 28 -1.651 -13.435 -10.326 1.00 1.53 C ATOM 430 C ASN A 28 -2.364 -12.151 -10.758 1.00 1.44 C ATOM 431 O ASN A 28 -3.549 -12.152 -11.033 1.00 1.92 O ATOM 432 CB ASN A 28 -1.509 -13.474 -8.799 1.00 1.74 C ATOM 433 CG ASN A 28 -1.979 -14.832 -8.267 1.00 2.59 C ATOM 434 OD1 ASN A 28 -3.164 -15.101 -8.219 1.00 2.99 O ATOM 435 ND2 ASN A 28 -1.096 -15.702 -7.863 1.00 3.68 N ATOM 0 H ASN A 28 0.483 -13.385 -10.304 1.00 1.32 H new ATOM 0 HA ASN A 28 -2.231 -14.302 -10.643 1.00 1.53 H new ATOM 0 HB2 ASN A 28 -0.470 -13.303 -8.517 1.00 1.74 H new ATOM 0 HB3 ASN A 28 -2.097 -12.674 -8.350 1.00 1.74 H new ATOM 0 HD21 ASN A 28 -1.399 -16.608 -7.507 1.00 3.68 H new ATOM 0 HD22 ASN A 28 -0.102 -15.476 -7.903 1.00 3.68 H new ATOM 442 N VAL A 29 -1.640 -11.063 -10.838 1.00 1.16 N ATOM 443 CA VAL A 29 -2.253 -9.780 -11.273 1.00 1.40 C ATOM 444 C VAL A 29 -2.150 -9.681 -12.799 1.00 2.01 C ATOM 445 O VAL A 29 -2.988 -9.084 -13.447 1.00 2.97 O ATOM 446 CB VAL A 29 -1.517 -8.606 -10.611 1.00 1.36 C ATOM 447 CG1 VAL A 29 -2.190 -7.293 -11.010 1.00 1.83 C ATOM 448 CG2 VAL A 29 -1.567 -8.762 -9.081 1.00 1.31 C ATOM 0 H VAL A 29 -0.645 -11.012 -10.618 1.00 1.16 H new ATOM 0 HA VAL A 29 -3.301 -9.743 -10.976 1.00 1.40 H new ATOM 0 HB VAL A 29 -0.478 -8.599 -10.941 1.00 1.36 H new ATOM 0 HG11 VAL A 29 -1.668 -6.459 -10.540 1.00 1.83 H new ATOM 0 HG12 VAL A 29 -2.153 -7.180 -12.094 1.00 1.83 H new ATOM 0 HG13 VAL A 29 -3.229 -7.302 -10.681 1.00 1.83 H new ATOM 0 HG21 VAL A 29 -1.044 -7.928 -8.613 1.00 1.31 H new ATOM 0 HG22 VAL A 29 -2.605 -8.771 -8.750 1.00 1.31 H new ATOM 0 HG23 VAL A 29 -1.087 -9.698 -8.795 1.00 1.31 H new ATOM 496 N ILE A 33 -6.166 -7.346 -14.844 1.00 2.02 N ATOM 497 CA ILE A 33 -5.909 -5.973 -14.325 1.00 1.45 C ATOM 498 C ILE A 33 -6.829 -5.641 -13.130 1.00 1.49 C ATOM 499 O ILE A 33 -6.678 -4.602 -12.516 1.00 2.27 O ATOM 500 CB ILE A 33 -6.064 -4.973 -15.516 1.00 3.02 C ATOM 501 CG1 ILE A 33 -4.756 -4.187 -15.711 1.00 3.68 C ATOM 502 CG2 ILE A 33 -7.223 -3.978 -15.316 1.00 4.39 C ATOM 503 CD1 ILE A 33 -3.577 -5.151 -15.921 1.00 3.56 C ATOM 0 HA ILE A 33 -4.895 -5.895 -13.932 1.00 1.45 H new ATOM 0 HB ILE A 33 -6.292 -5.570 -16.399 1.00 3.02 H new ATOM 0 HG12 ILE A 33 -4.848 -3.523 -16.570 1.00 3.68 H new ATOM 0 HG13 ILE A 33 -4.569 -3.558 -14.841 1.00 3.68 H new ATOM 0 HG21 ILE A 33 -7.281 -3.310 -16.175 1.00 4.39 H new ATOM 0 HG22 ILE A 33 -8.160 -4.526 -15.219 1.00 4.39 H new ATOM 0 HG23 ILE A 33 -7.049 -3.394 -14.413 1.00 4.39 H new ATOM 0 HD11 ILE A 33 -2.659 -4.579 -16.057 1.00 3.56 H new ATOM 0 HD12 ILE A 33 -3.476 -5.797 -15.049 1.00 3.56 H new ATOM 0 HD13 ILE A 33 -3.759 -5.761 -16.806 1.00 3.56 H new ATOM 515 N HIS A 34 -7.768 -6.493 -12.797 1.00 1.73 N ATOM 516 CA HIS A 34 -8.663 -6.189 -11.643 1.00 2.18 C ATOM 517 C HIS A 34 -7.839 -6.174 -10.353 1.00 2.38 C ATOM 518 O HIS A 34 -7.062 -7.072 -10.089 1.00 4.35 O ATOM 519 CB HIS A 34 -9.768 -7.253 -11.551 1.00 2.79 C ATOM 520 CG HIS A 34 -11.081 -6.644 -11.947 1.00 2.45 C ATOM 521 ND1 HIS A 34 -11.426 -5.358 -11.578 1.00 3.59 N ATOM 522 CD2 HIS A 34 -12.135 -7.121 -12.686 1.00 3.52 C ATOM 523 CE1 HIS A 34 -12.637 -5.102 -12.090 1.00 5.26 C ATOM 524 NE2 HIS A 34 -13.119 -6.143 -12.776 1.00 5.08 N ATOM 0 H HIS A 34 -7.951 -7.377 -13.271 1.00 1.73 H new ATOM 0 HA HIS A 34 -9.125 -5.212 -11.785 1.00 2.18 H new ATOM 0 HB2 HIS A 34 -9.533 -8.094 -12.203 1.00 2.79 H new ATOM 0 HB3 HIS A 34 -9.828 -7.644 -10.535 1.00 2.79 H new ATOM 0 HD2 HIS A 34 -12.191 -8.104 -13.129 1.00 3.52 H new ATOM 0 HE1 HIS A 34 -13.161 -4.166 -11.964 1.00 5.26 H new ATOM 0 HE2 HIS A 34 -14.014 -6.206 -13.260 1.00 5.08 H new ATOM 532 N LYS A 35 -8.010 -5.155 -9.548 1.00 1.05 N ATOM 533 CA LYS A 35 -7.251 -5.054 -8.260 1.00 0.99 C ATOM 534 C LYS A 35 -5.746 -4.896 -8.534 1.00 0.91 C ATOM 535 O LYS A 35 -4.928 -5.112 -7.660 1.00 1.35 O ATOM 536 CB LYS A 35 -7.495 -6.308 -7.407 1.00 1.16 C ATOM 537 CG LYS A 35 -9.001 -6.588 -7.327 1.00 1.88 C ATOM 538 CD LYS A 35 -9.289 -7.492 -6.127 1.00 2.10 C ATOM 539 CE LYS A 35 -10.795 -7.747 -6.029 1.00 3.07 C ATOM 540 NZ LYS A 35 -11.481 -6.500 -5.587 1.00 3.93 N ATOM 0 H LYS A 35 -8.649 -4.381 -9.729 1.00 1.05 H new ATOM 0 HA LYS A 35 -7.603 -4.176 -7.718 1.00 0.99 H new ATOM 0 HB2 LYS A 35 -6.978 -7.163 -7.843 1.00 1.16 H new ATOM 0 HB3 LYS A 35 -7.087 -6.165 -6.406 1.00 1.16 H new ATOM 0 HG2 LYS A 35 -9.551 -5.652 -7.231 1.00 1.88 H new ATOM 0 HG3 LYS A 35 -9.342 -7.065 -8.246 1.00 1.88 H new ATOM 0 HD2 LYS A 35 -8.756 -8.437 -6.234 1.00 2.10 H new ATOM 0 HD3 LYS A 35 -8.928 -7.024 -5.211 1.00 2.10 H new ATOM 0 HE2 LYS A 35 -11.184 -8.066 -6.996 1.00 3.07 H new ATOM 0 HE3 LYS A 35 -10.993 -8.554 -5.323 1.00 3.07 H new ATOM 0 HZ1 LYS A 35 -12.277 -6.744 -4.963 1.00 3.93 H new ATOM 0 HZ2 LYS A 35 -10.808 -5.898 -5.071 1.00 3.93 H new ATOM 0 HZ3 LYS A 35 -11.838 -5.987 -6.418 1.00 3.93 H new ATOM 554 N TYR A 36 -5.376 -4.507 -9.731 1.00 0.72 N ATOM 555 CA TYR A 36 -3.930 -4.317 -10.057 1.00 0.68 C ATOM 556 C TYR A 36 -3.547 -2.865 -9.752 1.00 0.61 C ATOM 557 O TYR A 36 -2.501 -2.593 -9.192 1.00 0.69 O ATOM 558 CB TYR A 36 -3.700 -4.624 -11.549 1.00 0.80 C ATOM 559 CG TYR A 36 -2.263 -4.331 -11.971 1.00 0.86 C ATOM 560 CD1 TYR A 36 -1.192 -4.478 -11.070 1.00 1.81 C ATOM 561 CD2 TYR A 36 -2.009 -3.907 -13.280 1.00 2.25 C ATOM 562 CE1 TYR A 36 0.116 -4.201 -11.486 1.00 1.92 C ATOM 563 CE2 TYR A 36 -0.700 -3.630 -13.692 1.00 2.33 C ATOM 564 CZ TYR A 36 0.361 -3.776 -12.795 1.00 1.26 C ATOM 565 OH TYR A 36 1.651 -3.503 -13.202 1.00 1.52 O ATOM 0 H TYR A 36 -6.018 -4.312 -10.499 1.00 0.72 H new ATOM 0 HA TYR A 36 -3.314 -4.990 -9.460 1.00 0.68 H new ATOM 0 HB2 TYR A 36 -3.930 -5.671 -11.745 1.00 0.80 H new ATOM 0 HB3 TYR A 36 -4.385 -4.029 -12.153 1.00 0.80 H new ATOM 0 HD1 TYR A 36 -1.379 -4.804 -10.058 1.00 1.81 H new ATOM 0 HD2 TYR A 36 -2.827 -3.793 -13.976 1.00 2.25 H new ATOM 0 HE1 TYR A 36 0.937 -4.316 -10.794 1.00 1.92 H new ATOM 0 HE2 TYR A 36 -0.510 -3.303 -14.704 1.00 2.33 H new ATOM 0 HH TYR A 36 1.645 -3.221 -14.140 1.00 1.52 H new ATOM 575 N ASN A 37 -4.396 -1.935 -10.112 1.00 0.59 N ATOM 576 CA ASN A 37 -4.103 -0.496 -9.844 1.00 0.63 C ATOM 577 C ASN A 37 -4.405 -0.153 -8.376 1.00 0.53 C ATOM 578 O ASN A 37 -4.219 0.971 -7.952 1.00 0.56 O ATOM 579 CB ASN A 37 -4.971 0.374 -10.755 1.00 0.81 C ATOM 580 CG ASN A 37 -4.377 1.781 -10.838 1.00 2.30 C ATOM 581 OD1 ASN A 37 -3.261 1.956 -11.287 1.00 3.37 O ATOM 582 ND2 ASN A 37 -5.079 2.799 -10.422 1.00 3.46 N ATOM 0 H ASN A 37 -5.283 -2.113 -10.582 1.00 0.59 H new ATOM 0 HA ASN A 37 -3.048 -0.307 -10.042 1.00 0.63 H new ATOM 0 HB2 ASN A 37 -5.028 -0.067 -11.750 1.00 0.81 H new ATOM 0 HB3 ASN A 37 -5.989 0.420 -10.368 1.00 0.81 H new ATOM 0 HD21 ASN A 37 -4.691 3.741 -10.474 1.00 3.46 H new ATOM 0 HD22 ASN A 37 -6.015 2.653 -10.045 1.00 3.46 H new ATOM 589 N ALA A 38 -4.871 -1.104 -7.596 1.00 0.55 N ATOM 590 CA ALA A 38 -5.180 -0.824 -6.166 1.00 0.54 C ATOM 591 C ALA A 38 -3.872 -0.614 -5.394 1.00 0.46 C ATOM 592 O ALA A 38 -3.774 0.246 -4.541 1.00 0.47 O ATOM 593 CB ALA A 38 -5.947 -2.016 -5.579 1.00 0.64 C ATOM 0 H ALA A 38 -5.049 -2.063 -7.895 1.00 0.55 H new ATOM 0 HA ALA A 38 -5.789 0.076 -6.086 1.00 0.54 H new ATOM 0 HB1 ALA A 38 -6.178 -1.820 -4.532 1.00 0.64 H new ATOM 0 HB2 ALA A 38 -6.874 -2.161 -6.134 1.00 0.64 H new ATOM 0 HB3 ALA A 38 -5.335 -2.915 -5.654 1.00 0.64 H new ATOM 599 N TYR A 39 -2.873 -1.402 -5.690 1.00 0.48 N ATOM 600 CA TYR A 39 -1.560 -1.267 -4.976 1.00 0.51 C ATOM 601 C TYR A 39 -0.688 -0.242 -5.705 1.00 0.49 C ATOM 602 O TYR A 39 0.211 0.335 -5.126 1.00 0.53 O ATOM 603 CB TYR A 39 -0.809 -2.614 -4.932 1.00 0.64 C ATOM 604 CG TYR A 39 -1.781 -3.771 -4.983 1.00 0.67 C ATOM 605 CD1 TYR A 39 -2.668 -3.983 -3.925 1.00 1.71 C ATOM 606 CD2 TYR A 39 -1.800 -4.615 -6.098 1.00 1.55 C ATOM 607 CE1 TYR A 39 -3.579 -5.041 -3.981 1.00 1.70 C ATOM 608 CE2 TYR A 39 -2.708 -5.675 -6.153 1.00 1.62 C ATOM 609 CZ TYR A 39 -3.600 -5.889 -5.095 1.00 0.80 C ATOM 610 OH TYR A 39 -4.499 -6.934 -5.149 1.00 0.90 O ATOM 0 H TYR A 39 -2.905 -2.137 -6.397 1.00 0.48 H new ATOM 0 HA TYR A 39 -1.761 -0.943 -3.955 1.00 0.51 H new ATOM 0 HB2 TYR A 39 -0.117 -2.677 -5.771 1.00 0.64 H new ATOM 0 HB3 TYR A 39 -0.213 -2.674 -4.022 1.00 0.64 H new ATOM 0 HD1 TYR A 39 -2.650 -3.330 -3.065 1.00 1.71 H new ATOM 0 HD2 TYR A 39 -1.114 -4.447 -6.915 1.00 1.55 H new ATOM 0 HE1 TYR A 39 -4.267 -5.205 -3.165 1.00 1.70 H new ATOM 0 HE2 TYR A 39 -2.722 -6.330 -7.012 1.00 1.62 H new ATOM 0 HH TYR A 39 -4.382 -7.423 -5.990 1.00 0.90 H new ATOM 620 N ARG A 40 -0.944 -0.016 -6.970 1.00 0.51 N ATOM 621 CA ARG A 40 -0.132 0.967 -7.738 1.00 0.55 C ATOM 622 C ARG A 40 -0.506 2.384 -7.294 1.00 0.51 C ATOM 623 O ARG A 40 0.329 3.269 -7.243 1.00 0.57 O ATOM 624 CB ARG A 40 -0.420 0.797 -9.229 1.00 0.64 C ATOM 625 CG ARG A 40 0.670 1.493 -10.047 1.00 0.85 C ATOM 626 CD ARG A 40 1.892 0.578 -10.151 1.00 1.10 C ATOM 627 NE ARG A 40 2.745 1.012 -11.300 1.00 1.76 N ATOM 628 CZ ARG A 40 3.984 0.578 -11.439 1.00 2.72 C ATOM 629 NH1 ARG A 40 4.523 -0.252 -10.577 1.00 3.61 N ATOM 630 NH2 ARG A 40 4.690 0.982 -12.460 1.00 3.52 N ATOM 0 H ARG A 40 -1.684 -0.474 -7.502 1.00 0.51 H new ATOM 0 HA ARG A 40 0.929 0.800 -7.554 1.00 0.55 H new ATOM 0 HB2 ARG A 40 -0.459 -0.262 -9.483 1.00 0.64 H new ATOM 0 HB3 ARG A 40 -1.395 1.219 -9.471 1.00 0.64 H new ATOM 0 HG2 ARG A 40 0.296 1.732 -11.042 1.00 0.85 H new ATOM 0 HG3 ARG A 40 0.947 2.436 -9.576 1.00 0.85 H new ATOM 0 HD2 ARG A 40 2.466 0.613 -9.225 1.00 1.10 H new ATOM 0 HD3 ARG A 40 1.575 -0.455 -10.290 1.00 1.10 H new ATOM 0 HE ARG A 40 2.361 1.657 -11.991 1.00 1.76 H new ATOM 0 HH11 ARG A 40 3.982 -0.577 -9.776 1.00 3.61 H new ATOM 0 HH12 ARG A 40 5.483 -0.572 -10.708 1.00 3.61 H new ATOM 0 HH21 ARG A 40 4.283 1.626 -13.139 1.00 3.52 H new ATOM 0 HH22 ARG A 40 5.649 0.654 -12.579 1.00 3.52 H new ATOM 644 N LYS A 41 -1.755 2.601 -6.966 1.00 0.55 N ATOM 645 CA LYS A 41 -2.194 3.955 -6.518 1.00 0.59 C ATOM 646 C LYS A 41 -1.783 4.156 -5.057 1.00 0.50 C ATOM 647 O LYS A 41 -1.184 5.155 -4.705 1.00 0.46 O ATOM 648 CB LYS A 41 -3.721 4.072 -6.653 1.00 0.73 C ATOM 649 CG LYS A 41 -4.073 5.220 -7.607 1.00 1.18 C ATOM 650 CD LYS A 41 -5.302 5.969 -7.084 1.00 1.97 C ATOM 651 CE LYS A 41 -4.856 7.074 -6.126 1.00 3.55 C ATOM 652 NZ LYS A 41 -6.022 7.937 -5.783 1.00 4.58 N ATOM 0 H LYS A 41 -2.491 1.895 -6.990 1.00 0.55 H new ATOM 0 HA LYS A 41 -1.724 4.719 -7.136 1.00 0.59 H new ATOM 0 HB2 LYS A 41 -4.135 3.136 -7.028 1.00 0.73 H new ATOM 0 HB3 LYS A 41 -4.169 4.249 -5.675 1.00 0.73 H new ATOM 0 HG2 LYS A 41 -3.229 5.904 -7.695 1.00 1.18 H new ATOM 0 HG3 LYS A 41 -4.271 4.828 -8.605 1.00 1.18 H new ATOM 0 HD2 LYS A 41 -5.861 6.398 -7.916 1.00 1.97 H new ATOM 0 HD3 LYS A 41 -5.972 5.278 -6.572 1.00 1.97 H new ATOM 0 HE2 LYS A 41 -4.435 6.637 -5.221 1.00 3.55 H new ATOM 0 HE3 LYS A 41 -4.070 7.673 -6.586 1.00 3.55 H new ATOM 0 HZ1 LYS A 41 -5.718 8.688 -5.131 1.00 4.58 H new ATOM 0 HZ2 LYS A 41 -6.404 8.365 -6.650 1.00 4.58 H new ATOM 0 HZ3 LYS A 41 -6.758 7.361 -5.328 1.00 4.58 H new ATOM 666 N ALA A 42 -2.095 3.209 -4.205 1.00 0.53 N ATOM 667 CA ALA A 42 -1.714 3.338 -2.768 1.00 0.53 C ATOM 668 C ALA A 42 -0.189 3.358 -2.644 1.00 0.46 C ATOM 669 O ALA A 42 0.352 3.868 -1.684 1.00 0.62 O ATOM 670 CB ALA A 42 -2.269 2.154 -1.973 1.00 0.66 C ATOM 0 H ALA A 42 -2.597 2.354 -4.445 1.00 0.53 H new ATOM 0 HA ALA A 42 -2.128 4.265 -2.371 1.00 0.53 H new ATOM 0 HB1 ALA A 42 -1.987 2.255 -0.925 1.00 0.66 H new ATOM 0 HB2 ALA A 42 -3.356 2.137 -2.056 1.00 0.66 H new ATOM 0 HB3 ALA A 42 -1.860 1.225 -2.371 1.00 0.66 H new ATOM 676 N ALA A 43 0.508 2.808 -3.610 1.00 0.50 N ATOM 677 CA ALA A 43 1.998 2.793 -3.556 1.00 0.53 C ATOM 678 C ALA A 43 2.539 4.143 -4.038 1.00 0.52 C ATOM 679 O ALA A 43 3.623 4.548 -3.671 1.00 0.56 O ATOM 680 CB ALA A 43 2.530 1.676 -4.454 1.00 0.65 C ATOM 0 H ALA A 43 0.103 2.368 -4.436 1.00 0.50 H new ATOM 0 HA ALA A 43 2.324 2.618 -2.531 1.00 0.53 H new ATOM 0 HB1 ALA A 43 3.619 1.665 -4.415 1.00 0.65 H new ATOM 0 HB2 ALA A 43 2.145 0.717 -4.108 1.00 0.65 H new ATOM 0 HB3 ALA A 43 2.206 1.849 -5.480 1.00 0.65 H new ATOM 686 N SER A 44 1.789 4.846 -4.852 1.00 0.56 N ATOM 687 CA SER A 44 2.256 6.173 -5.341 1.00 0.59 C ATOM 688 C SER A 44 2.182 7.175 -4.186 1.00 0.47 C ATOM 689 O SER A 44 3.003 8.064 -4.065 1.00 0.47 O ATOM 690 CB SER A 44 1.357 6.643 -6.486 1.00 0.73 C ATOM 691 OG SER A 44 0.073 6.970 -5.970 1.00 2.49 O ATOM 0 H SER A 44 0.874 4.555 -5.197 1.00 0.56 H new ATOM 0 HA SER A 44 3.282 6.097 -5.702 1.00 0.59 H new ATOM 0 HB2 SER A 44 1.797 7.512 -6.976 1.00 0.73 H new ATOM 0 HB3 SER A 44 1.270 5.861 -7.240 1.00 0.73 H new ATOM 0 HG SER A 44 -0.172 6.329 -5.271 1.00 2.49 H new ATOM 697 N VAL A 45 1.199 7.025 -3.336 1.00 0.44 N ATOM 698 CA VAL A 45 1.047 7.950 -2.174 1.00 0.39 C ATOM 699 C VAL A 45 1.804 7.395 -0.962 1.00 0.35 C ATOM 700 O VAL A 45 2.118 8.122 -0.040 1.00 0.52 O ATOM 701 CB VAL A 45 -0.451 8.092 -1.842 1.00 0.47 C ATOM 702 CG1 VAL A 45 -1.048 6.706 -1.593 1.00 0.47 C ATOM 703 CG2 VAL A 45 -0.651 8.957 -0.586 1.00 0.51 C ATOM 0 H VAL A 45 0.489 6.295 -3.398 1.00 0.44 H new ATOM 0 HA VAL A 45 1.461 8.927 -2.424 1.00 0.39 H new ATOM 0 HB VAL A 45 -0.949 8.573 -2.684 1.00 0.47 H new ATOM 0 HG11 VAL A 45 -2.108 6.803 -1.358 1.00 0.47 H new ATOM 0 HG12 VAL A 45 -0.929 6.093 -2.486 1.00 0.47 H new ATOM 0 HG13 VAL A 45 -0.533 6.233 -0.757 1.00 0.47 H new ATOM 0 HG21 VAL A 45 -1.716 9.044 -0.370 1.00 0.51 H new ATOM 0 HG22 VAL A 45 -0.146 8.492 0.260 1.00 0.51 H new ATOM 0 HG23 VAL A 45 -0.233 9.949 -0.757 1.00 0.51 H new ATOM 713 N ILE A 46 2.086 6.119 -0.947 1.00 0.39 N ATOM 714 CA ILE A 46 2.805 5.526 0.214 1.00 0.54 C ATOM 715 C ILE A 46 4.310 5.789 0.070 1.00 0.51 C ATOM 716 O ILE A 46 4.935 6.395 0.915 1.00 0.67 O ATOM 717 CB ILE A 46 2.505 3.996 0.252 1.00 0.86 C ATOM 718 CG1 ILE A 46 1.211 3.725 1.046 1.00 0.76 C ATOM 719 CG2 ILE A 46 3.649 3.177 0.887 1.00 1.78 C ATOM 720 CD1 ILE A 46 1.302 4.309 2.463 1.00 1.77 C ATOM 0 H ILE A 46 1.848 5.463 -1.691 1.00 0.39 H new ATOM 0 HA ILE A 46 2.469 5.978 1.147 1.00 0.54 H new ATOM 0 HB ILE A 46 2.396 3.680 -0.786 1.00 0.86 H new ATOM 0 HG12 ILE A 46 0.361 4.162 0.523 1.00 0.76 H new ATOM 0 HG13 ILE A 46 1.033 2.651 1.102 1.00 0.76 H new ATOM 0 HG21 ILE A 46 3.384 2.120 0.886 1.00 1.78 H new ATOM 0 HG22 ILE A 46 4.563 3.322 0.312 1.00 1.78 H new ATOM 0 HG23 ILE A 46 3.809 3.510 1.913 1.00 1.78 H new ATOM 0 HD11 ILE A 46 0.377 4.104 3.001 1.00 1.77 H new ATOM 0 HD12 ILE A 46 2.138 3.852 2.992 1.00 1.77 H new ATOM 0 HD13 ILE A 46 1.456 5.386 2.403 1.00 1.77 H new ATOM 732 N ALA A 47 4.895 5.280 -0.973 1.00 0.51 N ATOM 733 CA ALA A 47 6.363 5.432 -1.161 1.00 0.53 C ATOM 734 C ALA A 47 6.738 6.914 -1.238 1.00 0.69 C ATOM 735 O ALA A 47 7.802 7.313 -0.805 1.00 0.89 O ATOM 736 CB ALA A 47 6.781 4.713 -2.440 1.00 0.67 C ATOM 0 H ALA A 47 4.417 4.761 -1.710 1.00 0.51 H new ATOM 0 HA ALA A 47 6.885 4.992 -0.311 1.00 0.53 H new ATOM 0 HB1 ALA A 47 7.856 4.821 -2.583 1.00 0.67 H new ATOM 0 HB2 ALA A 47 6.530 3.655 -2.362 1.00 0.67 H new ATOM 0 HB3 ALA A 47 6.256 5.148 -3.290 1.00 0.67 H new ATOM 742 N LYS A 48 5.866 7.732 -1.771 1.00 0.75 N ATOM 743 CA LYS A 48 6.163 9.191 -1.860 1.00 1.03 C ATOM 744 C LYS A 48 6.137 9.785 -0.450 1.00 1.06 C ATOM 745 O LYS A 48 6.859 10.714 -0.142 1.00 1.40 O ATOM 746 CB LYS A 48 5.106 9.879 -2.726 1.00 1.15 C ATOM 747 CG LYS A 48 5.434 9.658 -4.204 1.00 2.32 C ATOM 748 CD LYS A 48 4.609 10.623 -5.059 1.00 2.55 C ATOM 749 CE LYS A 48 5.411 11.903 -5.301 1.00 2.53 C ATOM 750 NZ LYS A 48 5.037 12.482 -6.623 1.00 3.51 N ATOM 0 H LYS A 48 4.961 7.451 -2.148 1.00 0.75 H new ATOM 0 HA LYS A 48 7.145 9.343 -2.309 1.00 1.03 H new ATOM 0 HB2 LYS A 48 4.118 9.479 -2.498 1.00 1.15 H new ATOM 0 HB3 LYS A 48 5.077 10.946 -2.505 1.00 1.15 H new ATOM 0 HG2 LYS A 48 6.498 9.818 -4.379 1.00 2.32 H new ATOM 0 HG3 LYS A 48 5.216 8.628 -4.486 1.00 2.32 H new ATOM 0 HD2 LYS A 48 4.354 10.156 -6.010 1.00 2.55 H new ATOM 0 HD3 LYS A 48 3.670 10.859 -4.558 1.00 2.55 H new ATOM 0 HE2 LYS A 48 5.214 12.624 -4.508 1.00 2.53 H new ATOM 0 HE3 LYS A 48 6.479 11.686 -5.276 1.00 2.53 H new ATOM 0 HZ1 LYS A 48 5.582 13.352 -6.788 1.00 3.51 H new ATOM 0 HZ2 LYS A 48 5.247 11.795 -7.375 1.00 3.51 H new ATOM 0 HZ3 LYS A 48 4.021 12.704 -6.630 1.00 3.51 H new ATOM 764 N TYR A 49 5.310 9.243 0.407 1.00 0.87 N ATOM 765 CA TYR A 49 5.221 9.749 1.804 1.00 1.12 C ATOM 766 C TYR A 49 6.090 8.825 2.713 1.00 0.88 C ATOM 767 O TYR A 49 6.457 7.747 2.296 1.00 0.95 O ATOM 768 CB TYR A 49 3.704 9.843 2.173 1.00 1.75 C ATOM 769 CG TYR A 49 3.273 8.962 3.327 1.00 1.07 C ATOM 770 CD1 TYR A 49 3.140 7.599 3.132 1.00 2.59 C ATOM 771 CD2 TYR A 49 2.979 9.518 4.575 1.00 1.58 C ATOM 772 CE1 TYR A 49 2.728 6.778 4.178 1.00 3.64 C ATOM 773 CE2 TYR A 49 2.561 8.709 5.626 1.00 1.70 C ATOM 774 CZ TYR A 49 2.437 7.330 5.433 1.00 2.84 C ATOM 775 OH TYR A 49 2.016 6.522 6.473 1.00 4.05 O ATOM 0 H TYR A 49 4.688 8.464 0.193 1.00 0.87 H new ATOM 0 HA TYR A 49 5.627 10.751 1.942 1.00 1.12 H new ATOM 0 HB2 TYR A 49 3.468 10.879 2.418 1.00 1.75 H new ATOM 0 HB3 TYR A 49 3.114 9.581 1.295 1.00 1.75 H new ATOM 0 HD1 TYR A 49 3.357 7.170 2.165 1.00 2.59 H new ATOM 0 HD2 TYR A 49 3.077 10.583 4.724 1.00 1.58 H new ATOM 0 HE1 TYR A 49 2.632 5.714 4.022 1.00 3.64 H new ATOM 0 HE2 TYR A 49 2.333 9.144 6.588 1.00 1.70 H new ATOM 0 HH TYR A 49 1.973 5.592 6.168 1.00 4.05 H new ATOM 785 N PRO A 50 6.447 9.292 3.904 1.00 1.01 N ATOM 786 CA PRO A 50 7.325 8.536 4.845 1.00 1.01 C ATOM 787 C PRO A 50 6.962 7.047 5.063 1.00 1.06 C ATOM 788 O PRO A 50 7.713 6.352 5.717 1.00 1.23 O ATOM 789 CB PRO A 50 7.228 9.307 6.168 1.00 1.12 C ATOM 790 CG PRO A 50 6.486 10.635 5.886 1.00 1.29 C ATOM 791 CD PRO A 50 6.020 10.608 4.423 1.00 1.42 C ATOM 0 HA PRO A 50 8.329 8.483 4.423 1.00 1.01 H new ATOM 0 HB2 PRO A 50 6.692 8.720 6.914 1.00 1.12 H new ATOM 0 HB3 PRO A 50 8.222 9.502 6.570 1.00 1.12 H new ATOM 0 HG2 PRO A 50 5.634 10.747 6.557 1.00 1.29 H new ATOM 0 HG3 PRO A 50 7.144 11.486 6.062 1.00 1.29 H new ATOM 0 HD2 PRO A 50 4.939 10.727 4.352 1.00 1.42 H new ATOM 0 HD3 PRO A 50 6.469 11.421 3.852 1.00 1.42 H new ATOM 799 N HIS A 51 5.849 6.545 4.557 1.00 1.08 N ATOM 800 CA HIS A 51 5.474 5.105 4.754 1.00 1.26 C ATOM 801 C HIS A 51 5.653 4.683 6.223 1.00 1.12 C ATOM 802 O HIS A 51 5.644 5.516 7.106 1.00 1.58 O ATOM 803 CB HIS A 51 6.280 4.203 3.798 1.00 1.86 C ATOM 804 CG HIS A 51 7.740 4.217 4.147 1.00 1.42 C ATOM 805 ND1 HIS A 51 8.624 5.129 3.591 1.00 1.87 N ATOM 806 CD2 HIS A 51 8.485 3.443 4.998 1.00 2.80 C ATOM 807 CE1 HIS A 51 9.840 4.882 4.111 1.00 2.49 C ATOM 808 NE2 HIS A 51 9.811 3.864 4.975 1.00 3.34 N ATOM 0 H HIS A 51 5.179 7.084 4.009 1.00 1.08 H new ATOM 0 HA HIS A 51 4.418 4.986 4.512 1.00 1.26 H new ATOM 0 HB2 HIS A 51 5.900 3.183 3.849 1.00 1.86 H new ATOM 0 HB3 HIS A 51 6.145 4.543 2.771 1.00 1.86 H new ATOM 0 HD2 HIS A 51 8.101 2.630 5.596 1.00 2.80 H new ATOM 0 HE1 HIS A 51 10.731 5.439 3.860 1.00 2.49 H new ATOM 0 HE2 HIS A 51 10.593 3.478 5.504 1.00 3.34 H new ATOM 816 N LYS A 52 5.784 3.403 6.492 1.00 1.17 N ATOM 817 CA LYS A 52 5.923 2.933 7.910 1.00 1.19 C ATOM 818 C LYS A 52 4.697 3.426 8.708 1.00 1.23 C ATOM 819 O LYS A 52 3.669 2.779 8.718 1.00 2.76 O ATOM 820 CB LYS A 52 7.236 3.467 8.507 1.00 1.45 C ATOM 821 CG LYS A 52 7.341 3.086 9.988 1.00 1.74 C ATOM 822 CD LYS A 52 7.559 1.578 10.113 1.00 3.17 C ATOM 823 CE LYS A 52 7.905 1.228 11.561 1.00 3.89 C ATOM 824 NZ LYS A 52 9.319 1.608 11.839 1.00 4.54 N ATOM 0 H LYS A 52 5.801 2.663 5.790 1.00 1.17 H new ATOM 0 HA LYS A 52 5.960 1.845 7.954 1.00 1.19 H new ATOM 0 HB2 LYS A 52 8.085 3.059 7.959 1.00 1.45 H new ATOM 0 HB3 LYS A 52 7.278 4.551 8.399 1.00 1.45 H new ATOM 0 HG2 LYS A 52 8.166 3.623 10.455 1.00 1.74 H new ATOM 0 HG3 LYS A 52 6.432 3.378 10.515 1.00 1.74 H new ATOM 0 HD2 LYS A 52 6.661 1.044 9.804 1.00 3.17 H new ATOM 0 HD3 LYS A 52 8.363 1.260 9.449 1.00 3.17 H new ATOM 0 HE2 LYS A 52 7.235 1.752 12.243 1.00 3.89 H new ATOM 0 HE3 LYS A 52 7.763 0.161 11.732 1.00 3.89 H new ATOM 0 HZ1 LYS A 52 9.640 1.138 12.709 1.00 4.54 H new ATOM 0 HZ2 LYS A 52 9.921 1.313 11.044 1.00 4.54 H new ATOM 0 HZ3 LYS A 52 9.384 2.639 11.959 1.00 4.54 H new ATOM 838 N ILE A 53 4.787 4.575 9.339 1.00 1.65 N ATOM 839 CA ILE A 53 3.621 5.124 10.097 1.00 1.69 C ATOM 840 C ILE A 53 3.233 4.168 11.242 1.00 1.71 C ATOM 841 O ILE A 53 2.841 3.040 11.020 1.00 1.69 O ATOM 842 CB ILE A 53 2.458 5.374 9.081 1.00 1.83 C ATOM 843 CG1 ILE A 53 1.967 6.822 9.209 1.00 3.59 C ATOM 844 CG2 ILE A 53 1.261 4.420 9.267 1.00 2.00 C ATOM 845 CD1 ILE A 53 1.411 7.065 10.614 1.00 4.69 C ATOM 0 H ILE A 53 5.624 5.157 9.360 1.00 1.65 H new ATOM 0 HA ILE A 53 3.868 6.074 10.572 1.00 1.69 H new ATOM 0 HB ILE A 53 2.868 5.182 8.089 1.00 1.83 H new ATOM 0 HG12 ILE A 53 2.787 7.512 9.009 1.00 3.59 H new ATOM 0 HG13 ILE A 53 1.196 7.020 8.465 1.00 3.59 H new ATOM 0 HG21 ILE A 53 0.493 4.651 8.529 1.00 2.00 H new ATOM 0 HG22 ILE A 53 1.593 3.390 9.135 1.00 2.00 H new ATOM 0 HG23 ILE A 53 0.850 4.543 10.269 1.00 2.00 H new ATOM 0 HD11 ILE A 53 1.065 8.095 10.695 1.00 4.69 H new ATOM 0 HD12 ILE A 53 0.578 6.387 10.798 1.00 4.69 H new ATOM 0 HD13 ILE A 53 2.194 6.886 11.351 1.00 4.69 H new ATOM 857 N LYS A 54 3.335 4.627 12.465 1.00 2.03 N ATOM 858 CA LYS A 54 2.972 3.765 13.629 1.00 2.14 C ATOM 859 C LYS A 54 1.447 3.667 13.748 1.00 2.10 C ATOM 860 O LYS A 54 0.922 2.715 14.295 1.00 2.29 O ATOM 861 CB LYS A 54 3.546 4.369 14.915 1.00 2.61 C ATOM 862 CG LYS A 54 3.115 5.832 15.033 1.00 2.96 C ATOM 863 CD LYS A 54 2.977 6.205 16.511 1.00 3.26 C ATOM 864 CE LYS A 54 3.279 7.694 16.693 1.00 4.45 C ATOM 865 NZ LYS A 54 4.743 7.883 16.896 1.00 5.01 N ATOM 0 H LYS A 54 3.655 5.565 12.707 1.00 2.03 H new ATOM 0 HA LYS A 54 3.386 2.768 13.478 1.00 2.14 H new ATOM 0 HB2 LYS A 54 3.197 3.806 15.780 1.00 2.61 H new ATOM 0 HB3 LYS A 54 4.634 4.300 14.907 1.00 2.61 H new ATOM 0 HG2 LYS A 54 3.848 6.478 14.551 1.00 2.96 H new ATOM 0 HG3 LYS A 54 2.167 5.986 14.518 1.00 2.96 H new ATOM 0 HD2 LYS A 54 1.969 5.982 16.860 1.00 3.26 H new ATOM 0 HD3 LYS A 54 3.662 5.608 17.113 1.00 3.26 H new ATOM 0 HE2 LYS A 54 2.947 8.253 15.818 1.00 4.45 H new ATOM 0 HE3 LYS A 54 2.729 8.086 17.549 1.00 4.45 H new ATOM 0 HZ1 LYS A 54 4.949 8.895 17.020 1.00 5.01 H new ATOM 0 HZ2 LYS A 54 5.046 7.362 17.744 1.00 5.01 H new ATOM 0 HZ3 LYS A 54 5.258 7.524 16.067 1.00 5.01 H new ATOM 879 N SER A 55 0.732 4.644 13.242 1.00 2.24 N ATOM 880 CA SER A 55 -0.758 4.611 13.327 1.00 2.37 C ATOM 881 C SER A 55 -1.320 3.759 12.185 1.00 2.04 C ATOM 882 O SER A 55 -0.581 3.209 11.390 1.00 2.70 O ATOM 883 CB SER A 55 -1.306 6.035 13.215 1.00 2.87 C ATOM 884 OG SER A 55 -0.896 6.785 14.351 1.00 3.86 O ATOM 0 H SER A 55 1.119 5.463 12.774 1.00 2.24 H new ATOM 0 HA SER A 55 -1.056 4.178 14.282 1.00 2.37 H new ATOM 0 HB2 SER A 55 -0.942 6.507 12.302 1.00 2.87 H new ATOM 0 HB3 SER A 55 -2.394 6.015 13.151 1.00 2.87 H new ATOM 0 HG SER A 55 -1.244 7.699 14.283 1.00 3.86 H new ATOM 890 N GLY A 56 -2.622 3.647 12.104 1.00 1.69 N ATOM 891 CA GLY A 56 -3.244 2.830 11.019 1.00 1.59 C ATOM 892 C GLY A 56 -4.180 3.706 10.180 1.00 1.27 C ATOM 893 O GLY A 56 -4.261 3.561 8.976 1.00 1.47 O ATOM 0 H GLY A 56 -3.282 4.088 12.745 1.00 1.69 H new ATOM 0 HA2 GLY A 56 -2.468 2.400 10.385 1.00 1.59 H new ATOM 0 HA3 GLY A 56 -3.800 1.998 11.451 1.00 1.59 H new ATOM 897 N ALA A 57 -4.887 4.610 10.810 1.00 1.06 N ATOM 898 CA ALA A 57 -5.822 5.501 10.057 1.00 1.03 C ATOM 899 C ALA A 57 -5.042 6.393 9.081 1.00 0.87 C ATOM 900 O ALA A 57 -5.616 6.984 8.181 1.00 0.92 O ATOM 901 CB ALA A 57 -6.588 6.380 11.047 1.00 1.19 C ATOM 0 H ALA A 57 -4.857 4.770 11.817 1.00 1.06 H new ATOM 0 HA ALA A 57 -6.519 4.884 9.490 1.00 1.03 H new ATOM 0 HB1 ALA A 57 -7.271 7.032 10.502 1.00 1.19 H new ATOM 0 HB2 ALA A 57 -7.156 5.749 11.730 1.00 1.19 H new ATOM 0 HB3 ALA A 57 -5.883 6.987 11.615 1.00 1.19 H new ATOM 907 N GLU A 58 -3.744 6.506 9.248 1.00 0.81 N ATOM 908 CA GLU A 58 -2.937 7.367 8.330 1.00 0.74 C ATOM 909 C GLU A 58 -3.107 6.894 6.879 1.00 0.65 C ATOM 910 O GLU A 58 -2.913 7.654 5.953 1.00 0.72 O ATOM 911 CB GLU A 58 -1.457 7.296 8.733 1.00 0.89 C ATOM 912 CG GLU A 58 -0.890 8.714 8.867 1.00 1.78 C ATOM 913 CD GLU A 58 -1.339 9.319 10.198 1.00 2.44 C ATOM 914 OE1 GLU A 58 -0.991 8.762 11.226 1.00 2.99 O ATOM 915 OE2 GLU A 58 -2.024 10.327 10.166 1.00 3.71 O ATOM 0 H GLU A 58 -3.211 6.038 9.981 1.00 0.81 H new ATOM 0 HA GLU A 58 -3.284 8.397 8.406 1.00 0.74 H new ATOM 0 HB2 GLU A 58 -1.352 6.761 9.677 1.00 0.89 H new ATOM 0 HB3 GLU A 58 -0.893 6.737 7.986 1.00 0.89 H new ATOM 0 HG2 GLU A 58 0.198 8.688 8.816 1.00 1.78 H new ATOM 0 HG3 GLU A 58 -1.233 9.334 8.039 1.00 1.78 H new ATOM 922 N ALA A 59 -3.472 5.650 6.676 1.00 0.70 N ATOM 923 CA ALA A 59 -3.662 5.139 5.284 1.00 0.69 C ATOM 924 C ALA A 59 -4.894 5.802 4.671 1.00 0.68 C ATOM 925 O ALA A 59 -4.901 6.163 3.510 1.00 0.82 O ATOM 926 CB ALA A 59 -3.858 3.621 5.316 1.00 0.91 C ATOM 0 H ALA A 59 -3.646 4.968 7.414 1.00 0.70 H new ATOM 0 HA ALA A 59 -2.783 5.374 4.684 1.00 0.69 H new ATOM 0 HB1 ALA A 59 -3.996 3.251 4.300 1.00 0.91 H new ATOM 0 HB2 ALA A 59 -2.980 3.150 5.758 1.00 0.91 H new ATOM 0 HB3 ALA A 59 -4.738 3.380 5.913 1.00 0.91 H new ATOM 932 N LYS A 60 -5.936 5.976 5.448 1.00 0.73 N ATOM 933 CA LYS A 60 -7.171 6.627 4.921 1.00 0.87 C ATOM 934 C LYS A 60 -6.834 8.049 4.469 1.00 0.84 C ATOM 935 O LYS A 60 -7.340 8.531 3.472 1.00 1.01 O ATOM 936 CB LYS A 60 -8.235 6.678 6.020 1.00 1.10 C ATOM 937 CG LYS A 60 -9.132 5.442 5.917 1.00 1.46 C ATOM 938 CD LYS A 60 -9.911 5.266 7.222 1.00 1.77 C ATOM 939 CE LYS A 60 -10.772 4.004 7.136 1.00 2.44 C ATOM 940 NZ LYS A 60 -9.934 2.809 7.439 1.00 3.69 N ATOM 0 H LYS A 60 -5.982 5.693 6.427 1.00 0.73 H new ATOM 0 HA LYS A 60 -7.555 6.054 4.077 1.00 0.87 H new ATOM 0 HB2 LYS A 60 -7.760 6.715 7.000 1.00 1.10 H new ATOM 0 HB3 LYS A 60 -8.833 7.584 5.921 1.00 1.10 H new ATOM 0 HG2 LYS A 60 -9.823 5.550 5.081 1.00 1.46 H new ATOM 0 HG3 LYS A 60 -8.528 4.557 5.720 1.00 1.46 H new ATOM 0 HD2 LYS A 60 -9.221 5.192 8.063 1.00 1.77 H new ATOM 0 HD3 LYS A 60 -10.541 6.137 7.402 1.00 1.77 H new ATOM 0 HE2 LYS A 60 -11.601 4.068 7.840 1.00 2.44 H new ATOM 0 HE3 LYS A 60 -11.206 3.914 6.140 1.00 2.44 H new ATOM 0 HZ1 LYS A 60 -10.519 1.951 7.381 1.00 3.69 H new ATOM 0 HZ2 LYS A 60 -9.157 2.746 6.750 1.00 3.69 H new ATOM 0 HZ3 LYS A 60 -9.540 2.895 8.398 1.00 3.69 H new ATOM 954 N LYS A 61 -5.972 8.718 5.193 1.00 0.78 N ATOM 955 CA LYS A 61 -5.581 10.105 4.809 1.00 0.97 C ATOM 956 C LYS A 61 -4.802 10.054 3.489 1.00 0.98 C ATOM 957 O LYS A 61 -4.998 10.872 2.612 1.00 1.13 O ATOM 958 CB LYS A 61 -4.700 10.709 5.912 1.00 1.08 C ATOM 959 CG LYS A 61 -4.275 12.133 5.525 1.00 1.58 C ATOM 960 CD LYS A 61 -5.490 13.068 5.564 1.00 2.81 C ATOM 961 CE LYS A 61 -5.974 13.348 4.138 1.00 4.44 C ATOM 962 NZ LYS A 61 -7.012 14.417 4.166 1.00 5.96 N ATOM 0 H LYS A 61 -5.522 8.360 6.036 1.00 0.78 H new ATOM 0 HA LYS A 61 -6.470 10.723 4.684 1.00 0.97 H new ATOM 0 HB2 LYS A 61 -5.246 10.727 6.855 1.00 1.08 H new ATOM 0 HB3 LYS A 61 -3.818 10.087 6.066 1.00 1.08 H new ATOM 0 HG2 LYS A 61 -3.507 12.492 6.210 1.00 1.58 H new ATOM 0 HG3 LYS A 61 -3.837 12.133 4.527 1.00 1.58 H new ATOM 0 HD2 LYS A 61 -6.291 12.614 6.147 1.00 2.81 H new ATOM 0 HD3 LYS A 61 -5.226 14.003 6.058 1.00 2.81 H new ATOM 0 HE2 LYS A 61 -5.136 13.656 3.512 1.00 4.44 H new ATOM 0 HE3 LYS A 61 -6.384 12.440 3.697 1.00 4.44 H new ATOM 0 HZ1 LYS A 61 -7.341 14.607 3.198 1.00 5.96 H new ATOM 0 HZ2 LYS A 61 -7.815 14.106 4.749 1.00 5.96 H new ATOM 0 HZ3 LYS A 61 -6.606 15.285 4.570 1.00 5.96 H new ATOM 976 N LEU A 62 -3.922 9.097 3.352 1.00 0.96 N ATOM 977 CA LEU A 62 -3.119 8.973 2.100 1.00 1.12 C ATOM 978 C LEU A 62 -4.071 8.731 0.906 1.00 1.30 C ATOM 979 O LEU A 62 -4.691 7.689 0.843 1.00 1.55 O ATOM 980 CB LEU A 62 -2.164 7.783 2.235 1.00 1.25 C ATOM 981 CG LEU A 62 -1.251 7.989 3.448 1.00 1.22 C ATOM 982 CD1 LEU A 62 -0.781 6.628 3.985 1.00 1.51 C ATOM 983 CD2 LEU A 62 -0.035 8.824 3.037 1.00 1.40 C ATOM 0 H LEU A 62 -3.724 8.390 4.060 1.00 0.96 H new ATOM 0 HA LEU A 62 -2.549 9.887 1.934 1.00 1.12 H new ATOM 0 HB2 LEU A 62 -2.732 6.860 2.348 1.00 1.25 H new ATOM 0 HB3 LEU A 62 -1.565 7.680 1.330 1.00 1.25 H new ATOM 0 HG LEU A 62 -1.805 8.511 4.229 1.00 1.22 H new ATOM 0 HD11 LEU A 62 -0.132 6.781 4.847 1.00 1.51 H new ATOM 0 HD12 LEU A 62 -1.646 6.036 4.283 1.00 1.51 H new ATOM 0 HD13 LEU A 62 -0.231 6.100 3.206 1.00 1.51 H new ATOM 0 HD21 LEU A 62 0.614 8.970 3.900 1.00 1.40 H new ATOM 0 HD22 LEU A 62 0.515 8.304 2.253 1.00 1.40 H new ATOM 0 HD23 LEU A 62 -0.368 9.793 2.665 1.00 1.40 H new ATOM 995 N PRO A 63 -4.178 9.683 -0.013 1.00 1.35 N ATOM 996 CA PRO A 63 -5.070 9.521 -1.178 1.00 1.59 C ATOM 997 C PRO A 63 -4.642 8.306 -2.008 1.00 1.87 C ATOM 998 O PRO A 63 -3.564 8.279 -2.571 1.00 2.87 O ATOM 999 CB PRO A 63 -4.913 10.817 -1.989 1.00 1.72 C ATOM 1000 CG PRO A 63 -3.899 11.720 -1.243 1.00 1.66 C ATOM 1001 CD PRO A 63 -3.445 10.973 0.019 1.00 1.37 C ATOM 0 HA PRO A 63 -6.106 9.353 -0.884 1.00 1.59 H new ATOM 0 HB2 PRO A 63 -4.560 10.597 -2.997 1.00 1.72 H new ATOM 0 HB3 PRO A 63 -5.873 11.323 -2.091 1.00 1.72 H new ATOM 0 HG2 PRO A 63 -3.045 11.944 -1.882 1.00 1.66 H new ATOM 0 HG3 PRO A 63 -4.358 12.673 -0.979 1.00 1.66 H new ATOM 0 HD2 PRO A 63 -2.367 10.814 0.017 1.00 1.37 H new ATOM 0 HD3 PRO A 63 -3.682 11.539 0.920 1.00 1.37 H new ATOM 1009 N GLY A 64 -5.482 7.305 -2.087 1.00 1.71 N ATOM 1010 CA GLY A 64 -5.136 6.090 -2.881 1.00 2.05 C ATOM 1011 C GLY A 64 -5.184 4.856 -1.978 1.00 1.90 C ATOM 1012 O GLY A 64 -5.587 3.787 -2.396 1.00 2.21 O ATOM 0 H GLY A 64 -6.395 7.278 -1.634 1.00 1.71 H new ATOM 0 HA2 GLY A 64 -5.834 5.974 -3.710 1.00 2.05 H new ATOM 0 HA3 GLY A 64 -4.142 6.197 -3.314 1.00 2.05 H new ATOM 1016 N VAL A 65 -4.774 4.998 -0.743 1.00 1.72 N ATOM 1017 CA VAL A 65 -4.792 3.832 0.197 1.00 1.89 C ATOM 1018 C VAL A 65 -6.058 3.912 1.057 1.00 1.93 C ATOM 1019 O VAL A 65 -6.031 4.391 2.175 1.00 2.74 O ATOM 1020 CB VAL A 65 -3.540 3.819 1.119 1.00 2.02 C ATOM 1021 CG1 VAL A 65 -2.962 2.399 1.169 1.00 2.21 C ATOM 1022 CG2 VAL A 65 -2.449 4.778 0.609 1.00 2.15 C ATOM 0 H VAL A 65 -4.427 5.870 -0.343 1.00 1.72 H new ATOM 0 HA VAL A 65 -4.782 2.914 -0.391 1.00 1.89 H new ATOM 0 HB VAL A 65 -3.852 4.146 2.111 1.00 2.02 H new ATOM 0 HG11 VAL A 65 -2.084 2.386 1.815 1.00 2.21 H new ATOM 0 HG12 VAL A 65 -3.713 1.714 1.564 1.00 2.21 H new ATOM 0 HG13 VAL A 65 -2.678 2.086 0.164 1.00 2.21 H new ATOM 0 HG21 VAL A 65 -1.590 4.741 1.279 1.00 2.15 H new ATOM 0 HG22 VAL A 65 -2.141 4.479 -0.393 1.00 2.15 H new ATOM 0 HG23 VAL A 65 -2.843 5.794 0.579 1.00 2.15 H new ATOM 1032 N GLY A 66 -7.166 3.449 0.538 1.00 1.48 N ATOM 1033 CA GLY A 66 -8.440 3.497 1.317 1.00 1.81 C ATOM 1034 C GLY A 66 -8.696 2.132 1.959 1.00 1.78 C ATOM 1035 O GLY A 66 -8.208 1.843 3.035 1.00 3.02 O ATOM 0 H GLY A 66 -7.244 3.039 -0.393 1.00 1.48 H new ATOM 0 HA2 GLY A 66 -8.380 4.267 2.086 1.00 1.81 H new ATOM 0 HA3 GLY A 66 -9.269 3.764 0.662 1.00 1.81 H new ATOM 1039 N THR A 67 -9.457 1.294 1.304 1.00 1.37 N ATOM 1040 CA THR A 67 -9.748 -0.058 1.866 1.00 1.92 C ATOM 1041 C THR A 67 -9.015 -1.114 1.037 1.00 1.68 C ATOM 1042 O THR A 67 -8.351 -0.797 0.073 1.00 2.80 O ATOM 1043 CB THR A 67 -11.255 -0.319 1.814 1.00 2.79 C ATOM 1044 OG1 THR A 67 -11.796 0.270 0.640 1.00 2.89 O ATOM 1045 CG2 THR A 67 -11.921 0.291 3.048 1.00 3.76 C ATOM 0 H THR A 67 -9.891 1.489 0.401 1.00 1.37 H new ATOM 0 HA THR A 67 -9.410 -0.107 2.901 1.00 1.92 H new ATOM 0 HB THR A 67 -11.439 -1.393 1.798 1.00 2.79 H new ATOM 0 HG1 THR A 67 -12.761 0.102 0.605 1.00 2.89 H new ATOM 0 HG21 THR A 67 -12.994 0.105 3.011 1.00 3.76 H new ATOM 0 HG22 THR A 67 -11.505 -0.162 3.948 1.00 3.76 H new ATOM 0 HG23 THR A 67 -11.739 1.366 3.066 1.00 3.76 H new ATOM 1053 N LYS A 68 -9.137 -2.366 1.407 1.00 1.71 N ATOM 1054 CA LYS A 68 -8.454 -3.466 0.650 1.00 1.49 C ATOM 1055 C LYS A 68 -6.927 -3.325 0.787 1.00 1.24 C ATOM 1056 O LYS A 68 -6.324 -3.930 1.653 1.00 1.27 O ATOM 1057 CB LYS A 68 -8.867 -3.420 -0.832 1.00 1.47 C ATOM 1058 CG LYS A 68 -9.876 -4.535 -1.126 1.00 1.96 C ATOM 1059 CD LYS A 68 -10.255 -4.506 -2.608 1.00 2.72 C ATOM 1060 CE LYS A 68 -11.514 -3.657 -2.799 1.00 3.51 C ATOM 1061 NZ LYS A 68 -12.722 -4.501 -2.570 1.00 4.06 N ATOM 0 H LYS A 68 -9.686 -2.677 2.209 1.00 1.71 H new ATOM 0 HA LYS A 68 -8.756 -4.428 1.065 1.00 1.49 H new ATOM 0 HB2 LYS A 68 -9.305 -2.450 -1.067 1.00 1.47 H new ATOM 0 HB3 LYS A 68 -7.989 -3.535 -1.467 1.00 1.47 H new ATOM 0 HG2 LYS A 68 -9.448 -5.504 -0.869 1.00 1.96 H new ATOM 0 HG3 LYS A 68 -10.766 -4.406 -0.510 1.00 1.96 H new ATOM 0 HD2 LYS A 68 -9.434 -4.095 -3.196 1.00 2.72 H new ATOM 0 HD3 LYS A 68 -10.429 -5.520 -2.969 1.00 2.72 H new ATOM 0 HE2 LYS A 68 -11.508 -2.817 -2.105 1.00 3.51 H new ATOM 0 HE3 LYS A 68 -11.535 -3.239 -3.806 1.00 3.51 H new ATOM 0 HZ1 LYS A 68 -13.578 -3.925 -2.700 1.00 4.06 H new ATOM 0 HZ2 LYS A 68 -12.729 -5.289 -3.249 1.00 4.06 H new ATOM 0 HZ3 LYS A 68 -12.703 -4.879 -1.601 1.00 4.06 H new ATOM 1075 N ILE A 69 -6.295 -2.544 -0.061 1.00 1.18 N ATOM 1076 CA ILE A 69 -4.810 -2.373 0.020 1.00 1.00 C ATOM 1077 C ILE A 69 -4.410 -1.853 1.406 1.00 0.93 C ATOM 1078 O ILE A 69 -3.500 -2.366 2.029 1.00 0.91 O ATOM 1079 CB ILE A 69 -4.354 -1.369 -1.042 1.00 0.82 C ATOM 1080 CG1 ILE A 69 -4.895 -1.788 -2.419 1.00 0.88 C ATOM 1081 CG2 ILE A 69 -2.825 -1.329 -1.080 1.00 0.92 C ATOM 1082 CD1 ILE A 69 -6.067 -0.883 -2.814 1.00 1.78 C ATOM 0 H ILE A 69 -6.748 -2.017 -0.808 1.00 1.18 H new ATOM 0 HA ILE A 69 -4.335 -3.339 -0.151 1.00 1.00 H new ATOM 0 HB ILE A 69 -4.738 -0.379 -0.793 1.00 0.82 H new ATOM 0 HG12 ILE A 69 -4.104 -1.721 -3.166 1.00 0.88 H new ATOM 0 HG13 ILE A 69 -5.220 -2.828 -2.391 1.00 0.88 H new ATOM 0 HG21 ILE A 69 -2.498 -0.615 -1.836 1.00 0.92 H new ATOM 0 HG22 ILE A 69 -2.445 -1.025 -0.105 1.00 0.92 H new ATOM 0 HG23 ILE A 69 -2.441 -2.319 -1.327 1.00 0.92 H new ATOM 0 HD11 ILE A 69 -6.446 -1.184 -3.790 1.00 1.78 H new ATOM 0 HD12 ILE A 69 -6.861 -0.972 -2.073 1.00 1.78 H new ATOM 0 HD13 ILE A 69 -5.728 0.152 -2.860 1.00 1.78 H new ATOM 1094 N ALA A 70 -5.079 -0.833 1.888 1.00 0.99 N ATOM 1095 CA ALA A 70 -4.737 -0.268 3.231 1.00 0.98 C ATOM 1096 C ALA A 70 -4.844 -1.359 4.301 1.00 0.77 C ATOM 1097 O ALA A 70 -4.185 -1.301 5.321 1.00 0.69 O ATOM 1098 CB ALA A 70 -5.700 0.873 3.565 1.00 1.17 C ATOM 0 H ALA A 70 -5.849 -0.367 1.408 1.00 0.99 H new ATOM 0 HA ALA A 70 -3.715 0.111 3.210 1.00 0.98 H new ATOM 0 HB1 ALA A 70 -5.451 1.285 4.543 1.00 1.17 H new ATOM 0 HB2 ALA A 70 -5.614 1.654 2.810 1.00 1.17 H new ATOM 0 HB3 ALA A 70 -6.722 0.494 3.580 1.00 1.17 H new ATOM 1104 N GLU A 71 -5.667 -2.352 4.074 1.00 0.79 N ATOM 1105 CA GLU A 71 -5.816 -3.453 5.070 1.00 0.75 C ATOM 1106 C GLU A 71 -4.479 -4.184 5.218 1.00 0.65 C ATOM 1107 O GLU A 71 -4.066 -4.524 6.311 1.00 0.68 O ATOM 1108 CB GLU A 71 -6.885 -4.435 4.588 1.00 0.92 C ATOM 1109 CG GLU A 71 -7.636 -5.006 5.792 1.00 1.33 C ATOM 1110 CD GLU A 71 -8.796 -4.077 6.157 1.00 2.16 C ATOM 1111 OE1 GLU A 71 -8.572 -3.157 6.927 1.00 3.39 O ATOM 1112 OE2 GLU A 71 -9.888 -4.301 5.660 1.00 2.79 O ATOM 0 H GLU A 71 -6.244 -2.446 3.238 1.00 0.79 H new ATOM 0 HA GLU A 71 -6.114 -3.038 6.033 1.00 0.75 H new ATOM 0 HB2 GLU A 71 -7.581 -3.931 3.918 1.00 0.92 H new ATOM 0 HB3 GLU A 71 -6.423 -5.241 4.019 1.00 0.92 H new ATOM 0 HG2 GLU A 71 -8.013 -6.002 5.560 1.00 1.33 H new ATOM 0 HG3 GLU A 71 -6.959 -5.111 6.640 1.00 1.33 H new ATOM 1119 N LYS A 72 -3.799 -4.422 4.124 1.00 0.75 N ATOM 1120 CA LYS A 72 -2.484 -5.124 4.190 1.00 0.90 C ATOM 1121 C LYS A 72 -1.482 -4.235 4.932 1.00 0.87 C ATOM 1122 O LYS A 72 -0.676 -4.708 5.713 1.00 1.06 O ATOM 1123 CB LYS A 72 -1.981 -5.401 2.764 1.00 1.14 C ATOM 1124 CG LYS A 72 -1.691 -6.895 2.595 1.00 1.82 C ATOM 1125 CD LYS A 72 -3.010 -7.662 2.487 1.00 2.24 C ATOM 1126 CE LYS A 72 -2.817 -8.887 1.592 1.00 2.42 C ATOM 1127 NZ LYS A 72 -4.141 -9.511 1.312 1.00 2.97 N ATOM 0 H LYS A 72 -4.101 -4.159 3.186 1.00 0.75 H new ATOM 0 HA LYS A 72 -2.593 -6.070 4.720 1.00 0.90 H new ATOM 0 HB2 LYS A 72 -2.728 -5.082 2.037 1.00 1.14 H new ATOM 0 HB3 LYS A 72 -1.078 -4.822 2.568 1.00 1.14 H new ATOM 0 HG2 LYS A 72 -1.088 -7.060 1.702 1.00 1.82 H new ATOM 0 HG3 LYS A 72 -1.113 -7.262 3.443 1.00 1.82 H new ATOM 0 HD2 LYS A 72 -3.345 -7.971 3.477 1.00 2.24 H new ATOM 0 HD3 LYS A 72 -3.786 -7.016 2.075 1.00 2.24 H new ATOM 0 HE2 LYS A 72 -2.335 -8.596 0.658 1.00 2.42 H new ATOM 0 HE3 LYS A 72 -2.159 -9.607 2.079 1.00 2.42 H new ATOM 0 HZ1 LYS A 72 -4.010 -10.344 0.703 1.00 2.97 H new ATOM 0 HZ2 LYS A 72 -4.584 -9.802 2.207 1.00 2.97 H new ATOM 0 HZ3 LYS A 72 -4.754 -8.823 0.830 1.00 2.97 H new ATOM 1141 N ILE A 73 -1.536 -2.948 4.699 1.00 0.76 N ATOM 1142 CA ILE A 73 -0.600 -2.016 5.392 1.00 0.75 C ATOM 1143 C ILE A 73 -0.876 -2.067 6.901 1.00 0.63 C ATOM 1144 O ILE A 73 0.016 -1.889 7.714 1.00 0.84 O ATOM 1145 CB ILE A 73 -0.809 -0.596 4.857 1.00 0.81 C ATOM 1146 CG1 ILE A 73 -0.591 -0.596 3.339 1.00 1.28 C ATOM 1147 CG2 ILE A 73 0.191 0.358 5.512 1.00 0.83 C ATOM 1148 CD1 ILE A 73 -0.878 0.797 2.772 1.00 0.88 C ATOM 0 H ILE A 73 -2.191 -2.503 4.056 1.00 0.76 H new ATOM 0 HA ILE A 73 0.433 -2.310 5.207 1.00 0.75 H new ATOM 0 HB ILE A 73 -1.822 -0.267 5.088 1.00 0.81 H new ATOM 0 HG12 ILE A 73 0.434 -0.887 3.110 1.00 1.28 H new ATOM 0 HG13 ILE A 73 -1.244 -1.331 2.869 1.00 1.28 H new ATOM 0 HG21 ILE A 73 0.037 1.366 5.127 1.00 0.83 H new ATOM 0 HG22 ILE A 73 0.043 0.355 6.592 1.00 0.83 H new ATOM 0 HG23 ILE A 73 1.206 0.034 5.284 1.00 0.83 H new ATOM 0 HD11 ILE A 73 -0.721 0.790 1.693 1.00 0.88 H new ATOM 0 HD12 ILE A 73 -1.911 1.072 2.987 1.00 0.88 H new ATOM 0 HD13 ILE A 73 -0.207 1.522 3.232 1.00 0.88 H new ATOM 1160 N ASP A 74 -2.103 -2.335 7.277 1.00 0.62 N ATOM 1161 CA ASP A 74 -2.441 -2.427 8.725 1.00 0.86 C ATOM 1162 C ASP A 74 -1.818 -3.706 9.281 1.00 0.99 C ATOM 1163 O ASP A 74 -1.397 -3.758 10.421 1.00 1.23 O ATOM 1164 CB ASP A 74 -3.960 -2.471 8.901 1.00 0.98 C ATOM 1165 CG ASP A 74 -4.325 -2.000 10.309 1.00 1.57 C ATOM 1166 OD1 ASP A 74 -3.974 -0.882 10.648 1.00 2.11 O ATOM 1167 OD2 ASP A 74 -4.950 -2.765 11.025 1.00 2.76 O ATOM 0 H ASP A 74 -2.884 -2.494 6.640 1.00 0.62 H new ATOM 0 HA ASP A 74 -2.054 -1.558 9.257 1.00 0.86 H new ATOM 0 HB2 ASP A 74 -4.441 -1.836 8.158 1.00 0.98 H new ATOM 0 HB3 ASP A 74 -4.326 -3.485 8.739 1.00 0.98 H new ATOM 1172 N GLU A 75 -1.732 -4.738 8.469 1.00 0.99 N ATOM 1173 CA GLU A 75 -1.108 -6.015 8.932 1.00 1.28 C ATOM 1174 C GLU A 75 0.341 -5.723 9.327 1.00 1.49 C ATOM 1175 O GLU A 75 0.876 -6.303 10.253 1.00 1.70 O ATOM 1176 CB GLU A 75 -1.142 -7.049 7.802 1.00 1.40 C ATOM 1177 CG GLU A 75 -2.330 -7.992 8.006 1.00 1.80 C ATOM 1178 CD GLU A 75 -1.911 -9.152 8.911 1.00 2.85 C ATOM 1179 OE1 GLU A 75 -1.517 -8.888 10.036 1.00 4.34 O ATOM 1180 OE2 GLU A 75 -1.993 -10.285 8.466 1.00 3.22 O ATOM 0 H GLU A 75 -2.068 -4.747 7.506 1.00 0.99 H new ATOM 0 HA GLU A 75 -1.656 -6.415 9.785 1.00 1.28 H new ATOM 0 HB2 GLU A 75 -1.224 -6.547 6.838 1.00 1.40 H new ATOM 0 HB3 GLU A 75 -0.212 -7.617 7.787 1.00 1.40 H new ATOM 0 HG2 GLU A 75 -3.165 -7.451 8.453 1.00 1.80 H new ATOM 0 HG3 GLU A 75 -2.675 -8.373 7.045 1.00 1.80 H new ATOM 1187 N PHE A 76 0.963 -4.792 8.642 1.00 1.48 N ATOM 1188 CA PHE A 76 2.365 -4.405 8.978 1.00 1.75 C ATOM 1189 C PHE A 76 2.392 -3.891 10.413 1.00 1.88 C ATOM 1190 O PHE A 76 3.163 -4.338 11.240 1.00 2.08 O ATOM 1191 CB PHE A 76 2.821 -3.286 8.028 1.00 1.99 C ATOM 1192 CG PHE A 76 3.877 -3.798 7.077 1.00 2.20 C ATOM 1193 CD1 PHE A 76 5.043 -4.388 7.578 1.00 3.94 C ATOM 1194 CD2 PHE A 76 3.694 -3.670 5.696 1.00 2.25 C ATOM 1195 CE1 PHE A 76 6.025 -4.851 6.696 1.00 5.24 C ATOM 1196 CE2 PHE A 76 4.677 -4.132 4.814 1.00 3.40 C ATOM 1197 CZ PHE A 76 5.843 -4.724 5.315 1.00 4.83 C ATOM 0 H PHE A 76 0.554 -4.282 7.859 1.00 1.48 H new ATOM 0 HA PHE A 76 3.030 -5.262 8.874 1.00 1.75 H new ATOM 0 HB2 PHE A 76 1.968 -2.909 7.464 1.00 1.99 H new ATOM 0 HB3 PHE A 76 3.217 -2.450 8.605 1.00 1.99 H new ATOM 0 HD1 PHE A 76 5.184 -4.486 8.644 1.00 3.94 H new ATOM 0 HD2 PHE A 76 2.794 -3.214 5.311 1.00 2.25 H new ATOM 0 HE1 PHE A 76 6.925 -5.307 7.082 1.00 5.24 H new ATOM 0 HE2 PHE A 76 4.537 -4.032 3.748 1.00 3.40 H new ATOM 0 HZ PHE A 76 6.602 -5.082 4.635 1.00 4.83 H new ATOM 1207 N LEU A 77 1.554 -2.938 10.692 1.00 1.85 N ATOM 1208 CA LEU A 77 1.502 -2.348 12.057 1.00 2.09 C ATOM 1209 C LEU A 77 0.445 -3.060 12.911 1.00 2.07 C ATOM 1210 O LEU A 77 -0.040 -2.513 13.885 1.00 2.42 O ATOM 1211 CB LEU A 77 1.169 -0.862 11.927 1.00 2.16 C ATOM 1212 CG LEU A 77 2.158 -0.210 10.949 1.00 2.11 C ATOM 1213 CD1 LEU A 77 1.437 0.834 10.104 1.00 2.48 C ATOM 1214 CD2 LEU A 77 3.287 0.447 11.734 1.00 3.33 C ATOM 0 H LEU A 77 0.894 -2.537 10.026 1.00 1.85 H new ATOM 0 HA LEU A 77 2.466 -2.471 12.550 1.00 2.09 H new ATOM 0 HB2 LEU A 77 0.147 -0.735 11.569 1.00 2.16 H new ATOM 0 HB3 LEU A 77 1.228 -0.377 12.901 1.00 2.16 H new ATOM 0 HG LEU A 77 2.573 -0.973 10.290 1.00 2.11 H new ATOM 0 HD11 LEU A 77 2.143 1.293 9.412 1.00 2.48 H new ATOM 0 HD12 LEU A 77 0.636 0.356 9.540 1.00 2.48 H new ATOM 0 HD13 LEU A 77 1.016 1.601 10.754 1.00 2.48 H new ATOM 0 HD21 LEU A 77 3.990 0.910 11.042 1.00 3.33 H new ATOM 0 HD22 LEU A 77 2.875 1.208 12.396 1.00 3.33 H new ATOM 0 HD23 LEU A 77 3.805 -0.307 12.327 1.00 3.33 H new ATOM 1226 N ALA A 78 0.085 -4.271 12.559 1.00 1.79 N ATOM 1227 CA ALA A 78 -0.938 -5.012 13.355 1.00 1.83 C ATOM 1228 C ALA A 78 -0.272 -5.655 14.573 1.00 2.27 C ATOM 1229 O ALA A 78 -0.896 -5.842 15.602 1.00 2.75 O ATOM 1230 CB ALA A 78 -1.571 -6.100 12.484 1.00 1.49 C ATOM 0 H ALA A 78 0.457 -4.776 11.755 1.00 1.79 H new ATOM 0 HA ALA A 78 -1.710 -4.319 13.689 1.00 1.83 H new ATOM 0 HB1 ALA A 78 -2.318 -6.642 13.064 1.00 1.49 H new ATOM 0 HB2 ALA A 78 -2.047 -5.641 11.617 1.00 1.49 H new ATOM 0 HB3 ALA A 78 -0.799 -6.793 12.149 1.00 1.49 H new