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 Single : A 16 THR OG1 : rot 175:sc= -0.751 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.311 K(o=-0.31,f=-1.5) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 34 HIS : no HD1:sc= -2.96 K(o=-3,f=-4.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 118:sc= 1.08 USER MOD Single : A 37 ASN : amide:sc= -0.418 K(o=-0.42,f=-2.7) 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 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 121:sc= -0.895 USER MOD Single : A 51 HIS : no HE2:sc= -5.26! C(o=-5.3!,f=-5.2!) 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 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= 0.0303 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 8.802 0.497 7.468 1.00 1.68 N ATOM 203 CA GLY A 13 8.602 1.051 6.098 1.00 1.77 C ATOM 204 C GLY A 13 8.297 -0.081 5.120 1.00 1.75 C ATOM 205 O GLY A 13 8.915 -0.193 4.077 1.00 3.17 O ATOM 0 HA2 GLY A 13 7.783 1.770 6.103 1.00 1.77 H new ATOM 0 HA3 GLY A 13 9.495 1.588 5.779 1.00 1.77 H new ATOM 209 N GLY A 14 7.340 -0.913 5.441 1.00 1.51 N ATOM 210 CA GLY A 14 6.977 -2.033 4.525 1.00 1.54 C ATOM 211 C GLY A 14 5.721 -1.651 3.737 1.00 1.30 C ATOM 212 O GLY A 14 4.984 -2.503 3.280 1.00 1.44 O ATOM 0 H GLY A 14 6.793 -0.864 6.301 1.00 1.51 H new ATOM 0 HA2 GLY A 14 7.800 -2.241 3.842 1.00 1.54 H new ATOM 0 HA3 GLY A 14 6.799 -2.944 5.097 1.00 1.54 H new ATOM 216 N ILE A 15 5.474 -0.375 3.578 1.00 1.03 N ATOM 217 CA ILE A 15 4.270 0.077 2.827 1.00 0.89 C ATOM 218 C ILE A 15 4.606 0.253 1.359 1.00 0.75 C ATOM 219 O ILE A 15 4.019 -0.368 0.503 1.00 0.98 O ATOM 220 CB ILE A 15 3.798 1.425 3.349 1.00 0.76 C ATOM 221 CG1 ILE A 15 3.725 1.411 4.877 1.00 0.93 C ATOM 222 CG2 ILE A 15 2.413 1.723 2.771 1.00 0.82 C ATOM 223 CD1 ILE A 15 3.322 2.802 5.359 1.00 1.18 C ATOM 0 H ILE A 15 6.061 0.376 3.940 1.00 1.03 H new ATOM 0 HA ILE A 15 3.494 -0.677 2.957 1.00 0.89 H new ATOM 0 HB ILE A 15 4.505 2.196 3.043 1.00 0.76 H new ATOM 0 HG12 ILE A 15 3.001 0.669 5.214 1.00 0.93 H new ATOM 0 HG13 ILE A 15 4.690 1.129 5.299 1.00 0.93 H new ATOM 0 HG21 ILE A 15 2.065 2.688 3.139 1.00 0.82 H new ATOM 0 HG22 ILE A 15 2.471 1.749 1.683 1.00 0.82 H new ATOM 0 HG23 ILE A 15 1.715 0.944 3.079 1.00 0.82 H new ATOM 0 HD11 ILE A 15 3.266 2.808 6.448 1.00 1.18 H new ATOM 0 HD12 ILE A 15 4.064 3.530 5.030 1.00 1.18 H new ATOM 0 HD13 ILE A 15 2.348 3.063 4.944 1.00 1.18 H new ATOM 235 N THR A 16 5.523 1.132 1.069 1.00 0.57 N ATOM 236 CA THR A 16 5.883 1.400 -0.346 1.00 0.65 C ATOM 237 C THR A 16 6.411 0.128 -1.023 1.00 0.66 C ATOM 238 O THR A 16 6.233 -0.070 -2.209 1.00 0.77 O ATOM 239 CB THR A 16 6.957 2.490 -0.398 1.00 0.78 C ATOM 240 OG1 THR A 16 7.362 2.689 -1.746 1.00 0.99 O ATOM 241 CG2 THR A 16 8.164 2.065 0.442 1.00 0.76 C ATOM 0 H THR A 16 6.041 1.679 1.757 1.00 0.57 H new ATOM 0 HA THR A 16 4.991 1.731 -0.877 1.00 0.65 H new ATOM 0 HB THR A 16 6.550 3.419 0.002 1.00 0.78 H new ATOM 0 HG1 THR A 16 7.989 3.441 -1.792 1.00 0.99 H new ATOM 0 HG21 THR A 16 8.927 2.843 0.403 1.00 0.76 H new ATOM 0 HG22 THR A 16 7.853 1.914 1.476 1.00 0.76 H new ATOM 0 HG23 THR A 16 8.573 1.135 0.046 1.00 0.76 H new ATOM 249 N ASP A 17 7.080 -0.721 -0.284 1.00 0.63 N ATOM 250 CA ASP A 17 7.650 -1.965 -0.889 1.00 0.76 C ATOM 251 C ASP A 17 6.602 -3.085 -0.948 1.00 0.75 C ATOM 252 O ASP A 17 6.395 -3.689 -1.983 1.00 0.87 O ATOM 253 CB ASP A 17 8.839 -2.433 -0.048 1.00 0.85 C ATOM 254 CG ASP A 17 9.622 -3.498 -0.818 1.00 1.90 C ATOM 255 OD1 ASP A 17 9.273 -4.661 -0.702 1.00 3.22 O ATOM 256 OD2 ASP A 17 10.558 -3.133 -1.510 1.00 2.51 O ATOM 0 H ASP A 17 7.257 -0.607 0.714 1.00 0.63 H new ATOM 0 HA ASP A 17 7.968 -1.738 -1.907 1.00 0.76 H new ATOM 0 HB2 ASP A 17 9.487 -1.588 0.186 1.00 0.85 H new ATOM 0 HB3 ASP A 17 8.489 -2.839 0.901 1.00 0.85 H new ATOM 261 N MET A 18 5.967 -3.387 0.156 1.00 0.70 N ATOM 262 CA MET A 18 4.960 -4.494 0.169 1.00 0.74 C ATOM 263 C MET A 18 3.776 -4.170 -0.751 1.00 0.67 C ATOM 264 O MET A 18 3.097 -5.066 -1.233 1.00 0.66 O ATOM 265 CB MET A 18 4.455 -4.705 1.597 1.00 0.88 C ATOM 266 CG MET A 18 3.999 -6.161 1.772 1.00 1.81 C ATOM 267 SD MET A 18 4.560 -6.798 3.374 1.00 1.98 S ATOM 268 CE MET A 18 5.495 -8.211 2.739 1.00 2.06 C ATOM 0 H MET A 18 6.102 -2.915 1.050 1.00 0.70 H new ATOM 0 HA MET A 18 5.440 -5.403 -0.195 1.00 0.74 H new ATOM 0 HB2 MET A 18 5.245 -4.472 2.311 1.00 0.88 H new ATOM 0 HB3 MET A 18 3.628 -4.027 1.805 1.00 0.88 H new ATOM 0 HG2 MET A 18 2.913 -6.221 1.708 1.00 1.81 H new ATOM 0 HG3 MET A 18 4.400 -6.776 0.966 1.00 1.81 H new ATOM 0 HE1 MET A 18 5.937 -8.759 3.571 1.00 2.06 H new ATOM 0 HE2 MET A 18 4.827 -8.870 2.185 1.00 2.06 H new ATOM 0 HE3 MET A 18 6.285 -7.857 2.077 1.00 2.06 H new ATOM 278 N LEU A 19 3.531 -2.911 -1.022 1.00 0.66 N ATOM 279 CA LEU A 19 2.399 -2.561 -1.925 1.00 0.63 C ATOM 280 C LEU A 19 2.875 -2.783 -3.350 1.00 0.59 C ATOM 281 O LEU A 19 2.198 -3.384 -4.163 1.00 0.57 O ATOM 282 CB LEU A 19 1.977 -1.099 -1.735 1.00 0.69 C ATOM 283 CG LEU A 19 0.761 -1.026 -0.800 1.00 0.81 C ATOM 284 CD1 LEU A 19 0.373 0.435 -0.583 1.00 1.83 C ATOM 285 CD2 LEU A 19 -0.424 -1.770 -1.426 1.00 1.77 C ATOM 0 H LEU A 19 4.062 -2.120 -0.659 1.00 0.66 H new ATOM 0 HA LEU A 19 1.532 -3.182 -1.699 1.00 0.63 H new ATOM 0 HB2 LEU A 19 2.803 -0.524 -1.318 1.00 0.69 H new ATOM 0 HB3 LEU A 19 1.733 -0.653 -2.699 1.00 0.69 H new ATOM 0 HG LEU A 19 1.017 -1.488 0.154 1.00 0.81 H new ATOM 0 HD11 LEU A 19 -0.490 0.488 0.081 1.00 1.83 H new ATOM 0 HD12 LEU A 19 1.209 0.971 -0.134 1.00 1.83 H new ATOM 0 HD13 LEU A 19 0.123 0.891 -1.541 1.00 1.83 H new ATOM 0 HD21 LEU A 19 -1.283 -1.714 -0.757 1.00 1.77 H new ATOM 0 HD22 LEU A 19 -0.678 -1.311 -2.382 1.00 1.77 H new ATOM 0 HD23 LEU A 19 -0.155 -2.814 -1.585 1.00 1.77 H new ATOM 297 N VAL A 20 4.066 -2.331 -3.638 1.00 0.63 N ATOM 298 CA VAL A 20 4.643 -2.537 -4.990 1.00 0.63 C ATOM 299 C VAL A 20 4.844 -4.046 -5.221 1.00 0.66 C ATOM 300 O VAL A 20 4.985 -4.489 -6.344 1.00 0.66 O ATOM 301 CB VAL A 20 5.988 -1.805 -5.067 1.00 0.64 C ATOM 302 CG1 VAL A 20 6.642 -2.050 -6.424 1.00 0.70 C ATOM 303 CG2 VAL A 20 5.754 -0.304 -4.890 1.00 0.63 C ATOM 0 H VAL A 20 4.666 -1.824 -2.987 1.00 0.63 H new ATOM 0 HA VAL A 20 3.975 -2.144 -5.757 1.00 0.63 H new ATOM 0 HB VAL A 20 6.643 -2.179 -4.280 1.00 0.64 H new ATOM 0 HG11 VAL A 20 7.597 -1.526 -6.468 1.00 0.70 H new ATOM 0 HG12 VAL A 20 6.808 -3.119 -6.560 1.00 0.70 H new ATOM 0 HG13 VAL A 20 5.989 -1.681 -7.215 1.00 0.70 H new ATOM 0 HG21 VAL A 20 6.707 0.222 -4.944 1.00 0.63 H new ATOM 0 HG22 VAL A 20 5.095 0.057 -5.680 1.00 0.63 H new ATOM 0 HG23 VAL A 20 5.292 -0.120 -3.920 1.00 0.63 H new ATOM 313 N GLU A 21 4.854 -4.836 -4.167 1.00 0.74 N ATOM 314 CA GLU A 21 5.039 -6.305 -4.327 1.00 0.80 C ATOM 315 C GLU A 21 3.772 -6.908 -4.931 1.00 0.76 C ATOM 316 O GLU A 21 3.827 -7.657 -5.895 1.00 0.75 O ATOM 317 CB GLU A 21 5.303 -6.939 -2.958 1.00 0.94 C ATOM 318 CG GLU A 21 5.961 -8.307 -3.145 1.00 1.42 C ATOM 319 CD GLU A 21 7.482 -8.154 -3.092 1.00 1.76 C ATOM 320 OE1 GLU A 21 8.032 -7.569 -4.011 1.00 3.15 O ATOM 321 OE2 GLU A 21 8.072 -8.626 -2.133 1.00 2.42 O ATOM 0 H GLU A 21 4.741 -4.518 -3.204 1.00 0.74 H new ATOM 0 HA GLU A 21 5.887 -6.498 -4.984 1.00 0.80 H new ATOM 0 HB2 GLU A 21 5.949 -6.292 -2.365 1.00 0.94 H new ATOM 0 HB3 GLU A 21 4.367 -7.046 -2.409 1.00 0.94 H new ATOM 0 HG2 GLU A 21 5.627 -8.993 -2.366 1.00 1.42 H new ATOM 0 HG3 GLU A 21 5.661 -8.739 -4.100 1.00 1.42 H new ATOM 328 N LEU A 22 2.620 -6.584 -4.382 1.00 0.81 N ATOM 329 CA LEU A 22 1.352 -7.145 -4.946 1.00 0.84 C ATOM 330 C LEU A 22 1.215 -6.712 -6.407 1.00 0.75 C ATOM 331 O LEU A 22 0.710 -7.446 -7.233 1.00 0.78 O ATOM 332 CB LEU A 22 0.137 -6.655 -4.156 1.00 1.07 C ATOM 333 CG LEU A 22 -0.941 -7.750 -4.150 1.00 1.06 C ATOM 334 CD1 LEU A 22 -2.157 -7.271 -3.368 1.00 1.83 C ATOM 335 CD2 LEU A 22 -1.374 -8.073 -5.585 1.00 1.78 C ATOM 0 H LEU A 22 2.507 -5.964 -3.580 1.00 0.81 H new ATOM 0 HA LEU A 22 1.393 -8.232 -4.877 1.00 0.84 H new ATOM 0 HB2 LEU A 22 0.428 -6.410 -3.135 1.00 1.07 H new ATOM 0 HB3 LEU A 22 -0.258 -5.743 -4.603 1.00 1.07 H new ATOM 0 HG LEU A 22 -0.526 -8.643 -3.683 1.00 1.06 H new ATOM 0 HD11 LEU A 22 -2.919 -8.051 -3.366 1.00 1.83 H new ATOM 0 HD12 LEU A 22 -1.865 -7.047 -2.342 1.00 1.83 H new ATOM 0 HD13 LEU A 22 -2.559 -6.372 -3.835 1.00 1.83 H new ATOM 0 HD21 LEU A 22 -2.138 -8.850 -5.568 1.00 1.78 H new ATOM 0 HD22 LEU A 22 -1.779 -7.176 -6.053 1.00 1.78 H new ATOM 0 HD23 LEU A 22 -0.513 -8.423 -6.155 1.00 1.78 H new ATOM 347 N ALA A 23 1.683 -5.535 -6.734 1.00 0.72 N ATOM 348 CA ALA A 23 1.606 -5.067 -8.148 1.00 0.74 C ATOM 349 C ALA A 23 2.609 -5.875 -8.976 1.00 0.74 C ATOM 350 O ALA A 23 2.394 -6.147 -10.141 1.00 0.82 O ATOM 351 CB ALA A 23 1.956 -3.580 -8.220 1.00 0.80 C ATOM 0 H ALA A 23 2.115 -4.879 -6.083 1.00 0.72 H new ATOM 0 HA ALA A 23 0.597 -5.208 -8.536 1.00 0.74 H new ATOM 0 HB1 ALA A 23 1.899 -3.242 -9.255 1.00 0.80 H new ATOM 0 HB2 ALA A 23 1.252 -3.011 -7.613 1.00 0.80 H new ATOM 0 HB3 ALA A 23 2.967 -3.426 -7.844 1.00 0.80 H new ATOM 357 N ASN A 24 3.697 -6.275 -8.365 1.00 0.72 N ATOM 358 CA ASN A 24 4.721 -7.084 -9.084 1.00 0.81 C ATOM 359 C ASN A 24 4.247 -8.542 -9.219 1.00 0.86 C ATOM 360 O ASN A 24 4.916 -9.347 -9.836 1.00 0.99 O ATOM 361 CB ASN A 24 6.036 -7.049 -8.302 1.00 0.87 C ATOM 362 CG ASN A 24 7.133 -7.741 -9.114 1.00 1.55 C ATOM 363 OD1 ASN A 24 7.140 -7.675 -10.328 1.00 2.34 O ATOM 364 ND2 ASN A 24 8.066 -8.409 -8.493 1.00 2.29 N ATOM 0 H ASN A 24 3.918 -6.072 -7.390 1.00 0.72 H new ATOM 0 HA ASN A 24 4.870 -6.665 -10.079 1.00 0.81 H new ATOM 0 HB2 ASN A 24 6.320 -6.017 -8.093 1.00 0.87 H new ATOM 0 HB3 ASN A 24 5.912 -7.547 -7.340 1.00 0.87 H new ATOM 0 HD21 ASN A 24 8.800 -8.875 -9.026 1.00 2.29 H new ATOM 0 HD22 ASN A 24 8.061 -8.465 -7.475 1.00 2.29 H new ATOM 371 N PHE A 25 3.099 -8.883 -8.641 1.00 0.83 N ATOM 372 CA PHE A 25 2.538 -10.286 -8.717 1.00 0.96 C ATOM 373 C PHE A 25 2.816 -10.922 -10.091 1.00 1.06 C ATOM 374 O PHE A 25 3.209 -12.069 -10.189 1.00 1.33 O ATOM 375 CB PHE A 25 1.016 -10.205 -8.492 1.00 0.91 C ATOM 376 CG PHE A 25 0.637 -10.708 -7.114 1.00 1.12 C ATOM 377 CD1 PHE A 25 1.442 -10.433 -5.999 1.00 1.78 C ATOM 378 CD2 PHE A 25 -0.543 -11.443 -6.955 1.00 2.50 C ATOM 379 CE1 PHE A 25 1.066 -10.894 -4.733 1.00 1.92 C ATOM 380 CE2 PHE A 25 -0.918 -11.906 -5.691 1.00 2.70 C ATOM 381 CZ PHE A 25 -0.114 -11.632 -4.578 1.00 1.67 C ATOM 0 H PHE A 25 2.520 -8.232 -8.111 1.00 0.83 H new ATOM 0 HA PHE A 25 3.015 -10.905 -7.957 1.00 0.96 H new ATOM 0 HB2 PHE A 25 0.683 -9.174 -8.610 1.00 0.91 H new ATOM 0 HB3 PHE A 25 0.502 -10.795 -9.251 1.00 0.91 H new ATOM 0 HD1 PHE A 25 2.353 -9.865 -6.118 1.00 1.78 H new ATOM 0 HD2 PHE A 25 -1.166 -11.653 -7.812 1.00 2.50 H new ATOM 0 HE1 PHE A 25 1.686 -10.681 -3.875 1.00 1.92 H new ATOM 0 HE2 PHE A 25 -1.828 -12.475 -5.573 1.00 2.70 H new ATOM 0 HZ PHE A 25 -0.404 -11.989 -3.601 1.00 1.67 H new ATOM 391 N GLU A 26 2.635 -10.165 -11.145 1.00 1.00 N ATOM 392 CA GLU A 26 2.905 -10.686 -12.526 1.00 1.21 C ATOM 393 C GLU A 26 2.229 -12.048 -12.750 1.00 1.32 C ATOM 394 O GLU A 26 2.675 -12.836 -13.563 1.00 1.69 O ATOM 395 CB GLU A 26 4.417 -10.842 -12.716 1.00 1.49 C ATOM 396 CG GLU A 26 4.788 -10.516 -14.164 1.00 2.08 C ATOM 397 CD GLU A 26 4.793 -11.803 -14.991 1.00 3.38 C ATOM 398 OE1 GLU A 26 5.619 -12.659 -14.715 1.00 4.25 O ATOM 399 OE2 GLU A 26 3.972 -11.912 -15.886 1.00 4.40 O ATOM 0 H GLU A 26 2.309 -9.199 -11.110 1.00 1.00 H new ATOM 0 HA GLU A 26 2.498 -9.976 -13.246 1.00 1.21 H new ATOM 0 HB2 GLU A 26 4.950 -10.178 -12.035 1.00 1.49 H new ATOM 0 HB3 GLU A 26 4.721 -11.860 -12.472 1.00 1.49 H new ATOM 0 HG2 GLU A 26 4.075 -9.805 -14.582 1.00 2.08 H new ATOM 0 HG3 GLU A 26 5.769 -10.043 -14.202 1.00 2.08 H new ATOM 406 N LYS A 27 1.164 -12.328 -12.041 1.00 1.25 N ATOM 407 CA LYS A 27 0.470 -13.638 -12.222 1.00 1.45 C ATOM 408 C LYS A 27 -1.007 -13.499 -11.838 1.00 1.42 C ATOM 409 O LYS A 27 -1.864 -13.360 -12.691 1.00 1.45 O ATOM 410 CB LYS A 27 1.141 -14.697 -11.340 1.00 1.84 C ATOM 411 CG LYS A 27 2.364 -15.262 -12.064 1.00 2.07 C ATOM 412 CD LYS A 27 2.849 -16.520 -11.339 1.00 2.84 C ATOM 413 CE LYS A 27 4.010 -17.141 -12.120 1.00 3.34 C ATOM 414 NZ LYS A 27 3.482 -18.161 -13.069 1.00 3.57 N ATOM 0 H LYS A 27 0.747 -11.708 -11.347 1.00 1.25 H new ATOM 0 HA LYS A 27 0.538 -13.943 -13.266 1.00 1.45 H new ATOM 0 HB2 LYS A 27 1.439 -14.257 -10.388 1.00 1.84 H new ATOM 0 HB3 LYS A 27 0.436 -15.498 -11.114 1.00 1.84 H new ATOM 0 HG2 LYS A 27 2.111 -15.499 -13.097 1.00 2.07 H new ATOM 0 HG3 LYS A 27 3.159 -14.517 -12.094 1.00 2.07 H new ATOM 0 HD2 LYS A 27 3.169 -16.270 -10.328 1.00 2.84 H new ATOM 0 HD3 LYS A 27 2.033 -17.237 -11.247 1.00 2.84 H new ATOM 0 HE2 LYS A 27 4.551 -16.367 -12.665 1.00 3.34 H new ATOM 0 HE3 LYS A 27 4.720 -17.601 -11.433 1.00 3.34 H new ATOM 0 HZ1 LYS A 27 4.271 -18.583 -13.600 1.00 3.57 H new ATOM 0 HZ2 LYS A 27 2.985 -18.905 -12.538 1.00 3.57 H new ATOM 0 HZ3 LYS A 27 2.821 -17.709 -13.733 1.00 3.57 H new ATOM 428 N ASN A 28 -1.313 -13.536 -10.564 1.00 1.55 N ATOM 429 CA ASN A 28 -2.733 -13.406 -10.127 1.00 1.75 C ATOM 430 C ASN A 28 -3.237 -11.996 -10.440 1.00 1.62 C ATOM 431 O ASN A 28 -4.416 -11.785 -10.657 1.00 2.00 O ATOM 432 CB ASN A 28 -2.830 -13.663 -8.620 1.00 2.00 C ATOM 433 CG ASN A 28 -4.129 -14.412 -8.310 1.00 2.63 C ATOM 434 OD1 ASN A 28 -5.146 -14.169 -8.928 1.00 3.33 O ATOM 435 ND2 ASN A 28 -4.137 -15.320 -7.372 1.00 3.13 N ATOM 0 H ASN A 28 -0.637 -13.651 -9.809 1.00 1.55 H new ATOM 0 HA ASN A 28 -3.345 -14.135 -10.659 1.00 1.75 H new ATOM 0 HB2 ASN A 28 -1.973 -14.247 -8.284 1.00 2.00 H new ATOM 0 HB3 ASN A 28 -2.805 -12.718 -8.077 1.00 2.00 H new ATOM 0 HD21 ASN A 28 -4.997 -15.825 -7.158 1.00 3.13 H new ATOM 0 HD22 ASN A 28 -3.283 -15.524 -6.853 1.00 3.13 H new ATOM 442 N VAL A 29 -2.353 -11.030 -10.462 1.00 1.36 N ATOM 443 CA VAL A 29 -2.773 -9.630 -10.760 1.00 1.42 C ATOM 444 C VAL A 29 -2.522 -9.326 -12.241 1.00 1.86 C ATOM 445 O VAL A 29 -3.191 -8.500 -12.833 1.00 2.74 O ATOM 446 CB VAL A 29 -1.970 -8.662 -9.885 1.00 1.05 C ATOM 447 CG1 VAL A 29 -2.506 -7.242 -10.065 1.00 1.33 C ATOM 448 CG2 VAL A 29 -2.102 -9.065 -8.412 1.00 0.96 C ATOM 0 H VAL A 29 -1.356 -11.153 -10.286 1.00 1.36 H new ATOM 0 HA VAL A 29 -3.835 -9.511 -10.546 1.00 1.42 H new ATOM 0 HB VAL A 29 -0.922 -8.699 -10.182 1.00 1.05 H new ATOM 0 HG11 VAL A 29 -1.933 -6.555 -9.442 1.00 1.33 H new ATOM 0 HG12 VAL A 29 -2.412 -6.947 -11.110 1.00 1.33 H new ATOM 0 HG13 VAL A 29 -3.555 -7.209 -9.772 1.00 1.33 H new ATOM 0 HG21 VAL A 29 -1.529 -8.374 -7.793 1.00 0.96 H new ATOM 0 HG22 VAL A 29 -3.151 -9.031 -8.118 1.00 0.96 H new ATOM 0 HG23 VAL A 29 -1.719 -10.077 -8.276 1.00 0.96 H new ATOM 496 N ILE A 33 -5.955 -7.714 -15.393 1.00 2.34 N ATOM 497 CA ILE A 33 -5.975 -6.526 -14.490 1.00 1.50 C ATOM 498 C ILE A 33 -7.369 -6.336 -13.884 1.00 1.89 C ATOM 499 O ILE A 33 -8.368 -6.776 -14.417 1.00 3.43 O ATOM 500 CB ILE A 33 -5.577 -5.265 -15.270 1.00 2.72 C ATOM 501 CG1 ILE A 33 -4.216 -5.472 -15.963 1.00 3.09 C ATOM 502 CG2 ILE A 33 -5.476 -4.081 -14.301 1.00 3.83 C ATOM 503 CD1 ILE A 33 -3.134 -5.806 -14.928 1.00 2.91 C ATOM 0 HA ILE A 33 -5.260 -6.694 -13.685 1.00 1.50 H new ATOM 0 HB ILE A 33 -6.334 -5.064 -16.028 1.00 2.72 H new ATOM 0 HG12 ILE A 33 -4.291 -6.278 -16.693 1.00 3.09 H new ATOM 0 HG13 ILE A 33 -3.939 -4.571 -16.511 1.00 3.09 H new ATOM 0 HG21 ILE A 33 -5.193 -3.184 -14.851 1.00 3.83 H new ATOM 0 HG22 ILE A 33 -6.440 -3.922 -13.819 1.00 3.83 H new ATOM 0 HG23 ILE A 33 -4.722 -4.294 -13.543 1.00 3.83 H new ATOM 0 HD11 ILE A 33 -2.179 -5.949 -15.433 1.00 2.91 H new ATOM 0 HD12 ILE A 33 -3.048 -4.987 -14.214 1.00 2.91 H new ATOM 0 HD13 ILE A 33 -3.406 -6.720 -14.400 1.00 2.91 H new ATOM 515 N HIS A 34 -7.418 -5.674 -12.762 1.00 1.52 N ATOM 516 CA HIS A 34 -8.708 -5.417 -12.064 1.00 1.79 C ATOM 517 C HIS A 34 -8.396 -4.576 -10.824 1.00 1.44 C ATOM 518 O HIS A 34 -9.076 -3.618 -10.510 1.00 1.87 O ATOM 519 CB HIS A 34 -9.363 -6.751 -11.663 1.00 2.58 C ATOM 520 CG HIS A 34 -8.463 -7.517 -10.730 1.00 2.84 C ATOM 521 ND1 HIS A 34 -7.187 -7.914 -11.093 1.00 3.66 N ATOM 522 CD2 HIS A 34 -8.639 -7.953 -9.440 1.00 3.55 C ATOM 523 CE1 HIS A 34 -6.650 -8.554 -10.043 1.00 4.27 C ATOM 524 NE2 HIS A 34 -7.490 -8.608 -9.008 1.00 4.31 N ATOM 0 H HIS A 34 -6.599 -5.292 -12.289 1.00 1.52 H new ATOM 0 HA HIS A 34 -9.405 -4.888 -12.714 1.00 1.79 H new ATOM 0 HB2 HIS A 34 -10.322 -6.562 -11.180 1.00 2.58 H new ATOM 0 HB3 HIS A 34 -9.566 -7.346 -12.553 1.00 2.58 H new ATOM 0 HD2 HIS A 34 -9.533 -7.809 -8.851 1.00 3.55 H new ATOM 0 HE1 HIS A 34 -5.656 -8.975 -10.037 1.00 4.27 H new ATOM 0 HE2 HIS A 34 -7.326 -9.037 -8.097 1.00 4.31 H new ATOM 532 N LYS A 35 -7.336 -4.925 -10.143 1.00 1.34 N ATOM 533 CA LYS A 35 -6.906 -4.164 -8.939 1.00 1.35 C ATOM 534 C LYS A 35 -5.376 -4.016 -8.972 1.00 1.14 C ATOM 535 O LYS A 35 -4.737 -3.837 -7.955 1.00 1.06 O ATOM 536 CB LYS A 35 -7.324 -4.920 -7.676 1.00 1.48 C ATOM 537 CG LYS A 35 -8.848 -5.059 -7.648 1.00 2.24 C ATOM 538 CD LYS A 35 -9.283 -5.650 -6.305 1.00 2.45 C ATOM 539 CE LYS A 35 -10.741 -6.105 -6.396 1.00 3.44 C ATOM 540 NZ LYS A 35 -11.642 -4.936 -6.186 1.00 4.94 N ATOM 0 H LYS A 35 -6.741 -5.720 -10.377 1.00 1.34 H new ATOM 0 HA LYS A 35 -7.375 -3.180 -8.933 1.00 1.35 H new ATOM 0 HB2 LYS A 35 -6.858 -5.905 -7.657 1.00 1.48 H new ATOM 0 HB3 LYS A 35 -6.980 -4.387 -6.789 1.00 1.48 H new ATOM 0 HG2 LYS A 35 -9.315 -4.086 -7.797 1.00 2.24 H new ATOM 0 HG3 LYS A 35 -9.180 -5.701 -8.464 1.00 2.24 H new ATOM 0 HD2 LYS A 35 -8.644 -6.493 -6.042 1.00 2.45 H new ATOM 0 HD3 LYS A 35 -9.171 -4.907 -5.515 1.00 2.45 H new ATOM 0 HE2 LYS A 35 -10.932 -6.554 -7.370 1.00 3.44 H new ATOM 0 HE3 LYS A 35 -10.941 -6.871 -5.647 1.00 3.44 H new ATOM 0 HZ1 LYS A 35 -12.633 -5.246 -6.248 1.00 4.94 H new ATOM 0 HZ2 LYS A 35 -11.466 -4.526 -5.247 1.00 4.94 H new ATOM 0 HZ3 LYS A 35 -11.457 -4.219 -6.917 1.00 4.94 H new ATOM 554 N TYR A 36 -4.789 -4.094 -10.148 1.00 1.18 N ATOM 555 CA TYR A 36 -3.311 -3.964 -10.279 1.00 1.07 C ATOM 556 C TYR A 36 -2.891 -2.541 -9.906 1.00 1.05 C ATOM 557 O TYR A 36 -1.884 -2.331 -9.256 1.00 1.04 O ATOM 558 CB TYR A 36 -2.923 -4.257 -11.734 1.00 1.20 C ATOM 559 CG TYR A 36 -1.422 -4.365 -11.867 1.00 1.14 C ATOM 560 CD1 TYR A 36 -0.623 -3.221 -11.760 1.00 1.98 C ATOM 561 CD2 TYR A 36 -0.828 -5.612 -12.107 1.00 2.26 C ATOM 562 CE1 TYR A 36 0.767 -3.322 -11.890 1.00 2.02 C ATOM 563 CE2 TYR A 36 0.562 -5.713 -12.236 1.00 2.71 C ATOM 564 CZ TYR A 36 1.360 -4.567 -12.126 1.00 1.91 C ATOM 565 OH TYR A 36 2.730 -4.666 -12.254 1.00 2.46 O ATOM 0 H TYR A 36 -5.283 -4.244 -11.028 1.00 1.18 H new ATOM 0 HA TYR A 36 -2.810 -4.667 -9.614 1.00 1.07 H new ATOM 0 HB2 TYR A 36 -3.391 -5.185 -12.062 1.00 1.20 H new ATOM 0 HB3 TYR A 36 -3.296 -3.465 -12.383 1.00 1.20 H new ATOM 0 HD1 TYR A 36 -1.079 -2.259 -11.577 1.00 1.98 H new ATOM 0 HD2 TYR A 36 -1.443 -6.495 -12.192 1.00 2.26 H new ATOM 0 HE1 TYR A 36 1.382 -2.438 -11.808 1.00 2.02 H new ATOM 0 HE2 TYR A 36 1.019 -6.674 -12.420 1.00 2.71 H new ATOM 0 HH TYR A 36 3.085 -5.232 -11.538 1.00 2.46 H new ATOM 575 N ASN A 37 -3.660 -1.563 -10.315 1.00 1.16 N ATOM 576 CA ASN A 37 -3.319 -0.145 -9.990 1.00 1.24 C ATOM 577 C ASN A 37 -3.739 0.194 -8.550 1.00 0.98 C ATOM 578 O ASN A 37 -3.537 1.302 -8.091 1.00 0.88 O ATOM 579 CB ASN A 37 -4.050 0.784 -10.960 1.00 1.62 C ATOM 580 CG ASN A 37 -3.180 2.008 -11.252 1.00 3.09 C ATOM 581 OD1 ASN A 37 -3.344 3.044 -10.638 1.00 4.05 O ATOM 582 ND2 ASN A 37 -2.255 1.932 -12.168 1.00 4.20 N ATOM 0 H ASN A 37 -4.512 -1.687 -10.862 1.00 1.16 H new ATOM 0 HA ASN A 37 -2.241 -0.012 -10.083 1.00 1.24 H new ATOM 0 HB2 ASN A 37 -4.274 0.255 -11.886 1.00 1.62 H new ATOM 0 HB3 ASN A 37 -5.003 1.096 -10.532 1.00 1.62 H new ATOM 0 HD21 ASN A 37 -1.669 2.742 -12.369 1.00 4.20 H new ATOM 0 HD22 ASN A 37 -2.118 1.062 -12.683 1.00 4.20 H new ATOM 589 N ALA A 38 -4.322 -0.742 -7.833 1.00 0.94 N ATOM 590 CA ALA A 38 -4.749 -0.461 -6.432 1.00 0.78 C ATOM 591 C ALA A 38 -3.532 -0.517 -5.504 1.00 0.56 C ATOM 592 O ALA A 38 -3.391 0.285 -4.600 1.00 0.54 O ATOM 593 CB ALA A 38 -5.778 -1.510 -5.998 1.00 0.86 C ATOM 0 H ALA A 38 -4.518 -1.687 -8.163 1.00 0.94 H new ATOM 0 HA ALA A 38 -5.196 0.532 -6.377 1.00 0.78 H new ATOM 0 HB1 ALA A 38 -6.093 -1.309 -4.974 1.00 0.86 H new ATOM 0 HB2 ALA A 38 -6.643 -1.466 -6.659 1.00 0.86 H new ATOM 0 HB3 ALA A 38 -5.330 -2.502 -6.051 1.00 0.86 H new ATOM 599 N TYR A 39 -2.656 -1.463 -5.724 1.00 0.55 N ATOM 600 CA TYR A 39 -1.440 -1.589 -4.858 1.00 0.65 C ATOM 601 C TYR A 39 -0.316 -0.753 -5.459 1.00 0.87 C ATOM 602 O TYR A 39 0.523 -0.230 -4.757 1.00 0.93 O ATOM 603 CB TYR A 39 -0.970 -3.053 -4.780 1.00 0.80 C ATOM 604 CG TYR A 39 -2.150 -3.990 -4.832 1.00 0.76 C ATOM 605 CD1 TYR A 39 -3.147 -3.912 -3.855 1.00 1.85 C ATOM 606 CD2 TYR A 39 -2.252 -4.923 -5.866 1.00 1.45 C ATOM 607 CE1 TYR A 39 -4.247 -4.770 -3.912 1.00 1.92 C ATOM 608 CE2 TYR A 39 -3.350 -5.784 -5.925 1.00 1.43 C ATOM 609 CZ TYR A 39 -4.351 -5.707 -4.947 1.00 0.87 C ATOM 610 OH TYR A 39 -5.437 -6.556 -5.004 1.00 0.99 O ATOM 0 H TYR A 39 -2.729 -2.157 -6.468 1.00 0.55 H new ATOM 0 HA TYR A 39 -1.691 -1.243 -3.855 1.00 0.65 H new ATOM 0 HB2 TYR A 39 -0.291 -3.268 -5.605 1.00 0.80 H new ATOM 0 HB3 TYR A 39 -0.411 -3.213 -3.858 1.00 0.80 H new ATOM 0 HD1 TYR A 39 -3.066 -3.189 -3.057 1.00 1.85 H new ATOM 0 HD2 TYR A 39 -1.481 -4.979 -6.621 1.00 1.45 H new ATOM 0 HE1 TYR A 39 -5.018 -4.711 -3.158 1.00 1.92 H new ATOM 0 HE2 TYR A 39 -3.428 -6.508 -6.723 1.00 1.43 H new ATOM 0 HH TYR A 39 -5.354 -7.142 -5.785 1.00 0.99 H new ATOM 620 N ARG A 40 -0.294 -0.638 -6.759 1.00 1.11 N ATOM 621 CA ARG A 40 0.771 0.153 -7.432 1.00 1.41 C ATOM 622 C ARG A 40 0.552 1.643 -7.155 1.00 1.32 C ATOM 623 O ARG A 40 1.485 2.376 -6.881 1.00 1.40 O ATOM 624 CB ARG A 40 0.704 -0.117 -8.936 1.00 1.74 C ATOM 625 CG ARG A 40 2.022 0.302 -9.603 1.00 2.13 C ATOM 626 CD ARG A 40 1.838 1.629 -10.350 1.00 0.86 C ATOM 627 NE ARG A 40 2.348 1.495 -11.759 1.00 1.68 N ATOM 628 CZ ARG A 40 3.562 1.060 -12.031 1.00 2.40 C ATOM 629 NH1 ARG A 40 4.462 0.906 -11.089 1.00 2.98 N ATOM 630 NH2 ARG A 40 3.893 0.832 -13.273 1.00 3.53 N ATOM 0 H ARG A 40 -0.976 -1.063 -7.388 1.00 1.11 H new ATOM 0 HA ARG A 40 1.751 -0.135 -7.052 1.00 1.41 H new ATOM 0 HB2 ARG A 40 0.516 -1.175 -9.116 1.00 1.74 H new ATOM 0 HB3 ARG A 40 -0.127 0.434 -9.376 1.00 1.74 H new ATOM 0 HG2 ARG A 40 2.803 0.405 -8.849 1.00 2.13 H new ATOM 0 HG3 ARG A 40 2.349 -0.472 -10.297 1.00 2.13 H new ATOM 0 HD2 ARG A 40 0.784 1.908 -10.360 1.00 0.86 H new ATOM 0 HD3 ARG A 40 2.374 2.425 -9.833 1.00 0.86 H new ATOM 0 HE ARG A 40 1.732 1.750 -12.531 1.00 1.68 H new ATOM 0 HH11 ARG A 40 4.229 1.125 -10.120 1.00 2.98 H new ATOM 0 HH12 ARG A 40 5.395 0.568 -11.325 1.00 2.98 H new ATOM 0 HH21 ARG A 40 3.215 0.991 -14.019 1.00 3.53 H new ATOM 0 HH22 ARG A 40 4.829 0.495 -13.498 1.00 3.53 H new ATOM 644 N LYS A 41 -0.676 2.093 -7.220 1.00 1.23 N ATOM 645 CA LYS A 41 -0.967 3.533 -6.959 1.00 1.27 C ATOM 646 C LYS A 41 -0.923 3.801 -5.453 1.00 0.94 C ATOM 647 O LYS A 41 -0.454 4.835 -5.013 1.00 0.87 O ATOM 648 CB LYS A 41 -2.356 3.879 -7.499 1.00 1.47 C ATOM 649 CG LYS A 41 -2.419 5.372 -7.830 1.00 1.76 C ATOM 650 CD LYS A 41 -3.366 5.594 -9.014 1.00 2.15 C ATOM 651 CE LYS A 41 -4.061 6.953 -8.878 1.00 2.54 C ATOM 652 NZ LYS A 41 -5.491 6.748 -8.507 1.00 2.78 N ATOM 0 H LYS A 41 -1.491 1.522 -7.443 1.00 1.23 H new ATOM 0 HA LYS A 41 -0.219 4.149 -7.458 1.00 1.27 H new ATOM 0 HB2 LYS A 41 -2.568 3.289 -8.391 1.00 1.47 H new ATOM 0 HB3 LYS A 41 -3.118 3.627 -6.761 1.00 1.47 H new ATOM 0 HG2 LYS A 41 -2.767 5.933 -6.963 1.00 1.76 H new ATOM 0 HG3 LYS A 41 -1.423 5.744 -8.072 1.00 1.76 H new ATOM 0 HD2 LYS A 41 -2.808 5.553 -9.950 1.00 2.15 H new ATOM 0 HD3 LYS A 41 -4.109 4.798 -9.051 1.00 2.15 H new ATOM 0 HE2 LYS A 41 -3.560 7.555 -8.119 1.00 2.54 H new ATOM 0 HE3 LYS A 41 -3.993 7.503 -9.817 1.00 2.54 H new ATOM 0 HZ1 LYS A 41 -5.962 7.671 -8.415 1.00 2.78 H new ATOM 0 HZ2 LYS A 41 -5.965 6.190 -9.246 1.00 2.78 H new ATOM 0 HZ3 LYS A 41 -5.545 6.240 -7.601 1.00 2.78 H new ATOM 666 N ALA A 42 -1.405 2.877 -4.659 1.00 0.77 N ATOM 667 CA ALA A 42 -1.395 3.072 -3.178 1.00 0.55 C ATOM 668 C ALA A 42 0.049 3.181 -2.686 1.00 0.47 C ATOM 669 O ALA A 42 0.347 3.921 -1.769 1.00 0.59 O ATOM 670 CB ALA A 42 -2.066 1.878 -2.499 1.00 0.54 C ATOM 0 H ALA A 42 -1.806 1.994 -4.975 1.00 0.77 H new ATOM 0 HA ALA A 42 -1.937 3.985 -2.933 1.00 0.55 H new ATOM 0 HB1 ALA A 42 -2.058 2.022 -1.419 1.00 0.54 H new ATOM 0 HB2 ALA A 42 -3.096 1.794 -2.846 1.00 0.54 H new ATOM 0 HB3 ALA A 42 -1.523 0.966 -2.748 1.00 0.54 H new ATOM 676 N ALA A 43 0.943 2.444 -3.291 1.00 0.59 N ATOM 677 CA ALA A 43 2.372 2.488 -2.871 1.00 0.75 C ATOM 678 C ALA A 43 3.020 3.777 -3.379 1.00 0.76 C ATOM 679 O ALA A 43 3.978 4.261 -2.810 1.00 0.81 O ATOM 680 CB ALA A 43 3.106 1.276 -3.447 1.00 1.09 C ATOM 0 H ALA A 43 0.742 1.809 -4.064 1.00 0.59 H new ATOM 0 HA ALA A 43 2.433 2.465 -1.783 1.00 0.75 H new ATOM 0 HB1 ALA A 43 4.152 1.305 -3.142 1.00 1.09 H new ATOM 0 HB2 ALA A 43 2.645 0.361 -3.075 1.00 1.09 H new ATOM 0 HB3 ALA A 43 3.045 1.297 -4.535 1.00 1.09 H new ATOM 686 N SER A 44 2.509 4.332 -4.449 1.00 0.81 N ATOM 687 CA SER A 44 3.096 5.591 -4.992 1.00 0.90 C ATOM 688 C SER A 44 2.706 6.770 -4.093 1.00 0.60 C ATOM 689 O SER A 44 3.380 7.781 -4.063 1.00 0.51 O ATOM 690 CB SER A 44 2.566 5.829 -6.406 1.00 1.24 C ATOM 691 OG SER A 44 3.272 6.914 -6.994 1.00 1.99 O ATOM 0 H SER A 44 1.711 3.967 -4.969 1.00 0.81 H new ATOM 0 HA SER A 44 4.182 5.503 -5.020 1.00 0.90 H new ATOM 0 HB2 SER A 44 2.689 4.930 -7.009 1.00 1.24 H new ATOM 0 HB3 SER A 44 1.499 6.048 -6.375 1.00 1.24 H new ATOM 0 HG SER A 44 2.936 7.069 -7.902 1.00 1.99 H new ATOM 697 N VAL A 45 1.619 6.651 -3.366 1.00 0.54 N ATOM 698 CA VAL A 45 1.183 7.770 -2.477 1.00 0.48 C ATOM 699 C VAL A 45 1.798 7.609 -1.077 1.00 0.46 C ATOM 700 O VAL A 45 2.154 8.590 -0.455 1.00 0.81 O ATOM 701 CB VAL A 45 -0.358 7.801 -2.400 1.00 0.66 C ATOM 702 CG1 VAL A 45 -0.889 6.422 -2.014 1.00 0.68 C ATOM 703 CG2 VAL A 45 -0.829 8.834 -1.359 1.00 0.76 C ATOM 0 H VAL A 45 1.017 5.827 -3.352 1.00 0.54 H new ATOM 0 HA VAL A 45 1.531 8.716 -2.892 1.00 0.48 H new ATOM 0 HB VAL A 45 -0.743 8.083 -3.380 1.00 0.66 H new ATOM 0 HG11 VAL A 45 -1.977 6.453 -1.962 1.00 0.68 H new ATOM 0 HG12 VAL A 45 -0.582 5.691 -2.762 1.00 0.68 H new ATOM 0 HG13 VAL A 45 -0.487 6.136 -1.042 1.00 0.68 H new ATOM 0 HG21 VAL A 45 -1.918 8.841 -1.320 1.00 0.76 H new ATOM 0 HG22 VAL A 45 -0.432 8.570 -0.379 1.00 0.76 H new ATOM 0 HG23 VAL A 45 -0.470 9.824 -1.641 1.00 0.76 H new ATOM 713 N ILE A 46 1.925 6.399 -0.568 1.00 0.52 N ATOM 714 CA ILE A 46 2.516 6.235 0.803 1.00 0.87 C ATOM 715 C ILE A 46 4.032 6.418 0.719 1.00 0.86 C ATOM 716 O ILE A 46 4.659 6.893 1.646 1.00 0.96 O ATOM 717 CB ILE A 46 2.230 4.848 1.420 1.00 1.22 C ATOM 718 CG1 ILE A 46 0.870 4.260 0.905 1.00 0.99 C ATOM 719 CG2 ILE A 46 2.263 5.005 2.952 1.00 2.71 C ATOM 720 CD1 ILE A 46 -0.081 3.808 2.035 1.00 1.24 C ATOM 0 H ILE A 46 1.650 5.534 -1.034 1.00 0.52 H new ATOM 0 HA ILE A 46 2.052 6.987 1.442 1.00 0.87 H new ATOM 0 HB ILE A 46 2.990 4.129 1.113 1.00 1.22 H new ATOM 0 HG12 ILE A 46 0.366 5.012 0.298 1.00 0.99 H new ATOM 0 HG13 ILE A 46 1.075 3.410 0.254 1.00 0.99 H new ATOM 0 HG21 ILE A 46 2.064 4.041 3.421 1.00 2.71 H new ATOM 0 HG22 ILE A 46 3.245 5.363 3.260 1.00 2.71 H new ATOM 0 HG23 ILE A 46 1.503 5.722 3.261 1.00 2.71 H new ATOM 0 HD11 ILE A 46 -1.000 3.413 1.601 1.00 1.24 H new ATOM 0 HD12 ILE A 46 0.402 3.032 2.629 1.00 1.24 H new ATOM 0 HD13 ILE A 46 -0.318 4.659 2.673 1.00 1.24 H new ATOM 732 N ALA A 47 4.625 6.043 -0.388 1.00 0.82 N ATOM 733 CA ALA A 47 6.106 6.189 -0.546 1.00 0.85 C ATOM 734 C ALA A 47 6.487 7.660 -0.365 1.00 0.87 C ATOM 735 O ALA A 47 7.394 7.986 0.379 1.00 1.03 O ATOM 736 CB ALA A 47 6.520 5.700 -1.932 1.00 0.88 C ATOM 0 H ALA A 47 4.145 5.640 -1.193 1.00 0.82 H new ATOM 0 HA ALA A 47 6.622 5.592 0.206 1.00 0.85 H new ATOM 0 HB1 ALA A 47 7.599 5.806 -2.048 1.00 0.88 H new ATOM 0 HB2 ALA A 47 6.244 4.652 -2.045 1.00 0.88 H new ATOM 0 HB3 ALA A 47 6.013 6.293 -2.693 1.00 0.88 H new ATOM 742 N LYS A 48 5.767 8.554 -1.000 1.00 0.79 N ATOM 743 CA LYS A 48 6.052 10.009 -0.818 1.00 0.87 C ATOM 744 C LYS A 48 5.653 10.355 0.619 1.00 0.96 C ATOM 745 O LYS A 48 6.317 11.102 1.310 1.00 1.07 O ATOM 746 CB LYS A 48 5.215 10.828 -1.809 1.00 0.85 C ATOM 747 CG LYS A 48 6.067 11.954 -2.396 1.00 1.81 C ATOM 748 CD LYS A 48 5.544 12.316 -3.787 1.00 1.84 C ATOM 749 CE LYS A 48 6.668 12.950 -4.609 1.00 2.56 C ATOM 750 NZ LYS A 48 6.087 13.672 -5.775 1.00 3.24 N ATOM 0 H LYS A 48 4.997 8.338 -1.634 1.00 0.79 H new ATOM 0 HA LYS A 48 7.103 10.235 -0.998 1.00 0.87 H new ATOM 0 HB2 LYS A 48 4.846 10.184 -2.607 1.00 0.85 H new ATOM 0 HB3 LYS A 48 4.342 11.244 -1.306 1.00 0.85 H new ATOM 0 HG2 LYS A 48 6.034 12.827 -1.745 1.00 1.81 H new ATOM 0 HG3 LYS A 48 7.109 11.642 -2.457 1.00 1.81 H new ATOM 0 HD2 LYS A 48 5.171 11.424 -4.290 1.00 1.84 H new ATOM 0 HD3 LYS A 48 4.706 13.008 -3.703 1.00 1.84 H new ATOM 0 HE2 LYS A 48 7.241 13.640 -3.989 1.00 2.56 H new ATOM 0 HE3 LYS A 48 7.360 12.181 -4.952 1.00 2.56 H new ATOM 0 HZ1 LYS A 48 6.852 14.103 -6.333 1.00 3.24 H new ATOM 0 HZ2 LYS A 48 5.559 13.002 -6.370 1.00 3.24 H new ATOM 0 HZ3 LYS A 48 5.444 14.416 -5.437 1.00 3.24 H new ATOM 764 N TYR A 49 4.586 9.753 1.075 1.00 0.99 N ATOM 765 CA TYR A 49 4.114 9.949 2.473 1.00 1.14 C ATOM 766 C TYR A 49 5.208 9.397 3.404 1.00 1.14 C ATOM 767 O TYR A 49 5.986 8.571 2.969 1.00 1.14 O ATOM 768 CB TYR A 49 2.820 9.124 2.628 1.00 1.38 C ATOM 769 CG TYR A 49 1.896 9.725 3.656 1.00 1.40 C ATOM 770 CD1 TYR A 49 1.666 11.104 3.686 1.00 2.54 C ATOM 771 CD2 TYR A 49 1.270 8.891 4.589 1.00 1.58 C ATOM 772 CE1 TYR A 49 0.817 11.645 4.650 1.00 2.89 C ATOM 773 CE2 TYR A 49 0.418 9.438 5.554 1.00 1.66 C ATOM 774 CZ TYR A 49 0.192 10.816 5.585 1.00 2.03 C ATOM 775 OH TYR A 49 -0.648 11.357 6.537 1.00 2.48 O ATOM 0 H TYR A 49 4.010 9.119 0.521 1.00 0.99 H new ATOM 0 HA TYR A 49 3.921 10.995 2.711 1.00 1.14 H new ATOM 0 HB2 TYR A 49 2.308 9.066 1.668 1.00 1.38 H new ATOM 0 HB3 TYR A 49 3.071 8.103 2.917 1.00 1.38 H new ATOM 0 HD1 TYR A 49 2.145 11.748 2.964 1.00 2.54 H new ATOM 0 HD2 TYR A 49 1.445 7.826 4.564 1.00 1.58 H new ATOM 0 HE1 TYR A 49 0.641 12.710 4.674 1.00 2.89 H new ATOM 0 HE2 TYR A 49 -0.065 8.795 6.275 1.00 1.66 H new ATOM 0 HH TYR A 49 -1.540 10.961 6.449 1.00 2.48 H new ATOM 785 N PRO A 50 5.267 9.834 4.656 1.00 1.24 N ATOM 786 CA PRO A 50 6.296 9.322 5.580 1.00 1.31 C ATOM 787 C PRO A 50 6.219 7.791 5.688 1.00 1.32 C ATOM 788 O PRO A 50 7.153 7.169 6.150 1.00 1.40 O ATOM 789 CB PRO A 50 6.000 9.999 6.924 1.00 1.47 C ATOM 790 CG PRO A 50 4.922 11.078 6.668 1.00 1.47 C ATOM 791 CD PRO A 50 4.364 10.841 5.257 1.00 1.38 C ATOM 0 HA PRO A 50 7.306 9.545 5.236 1.00 1.31 H new ATOM 0 HB2 PRO A 50 5.647 9.269 7.653 1.00 1.47 H new ATOM 0 HB3 PRO A 50 6.904 10.449 7.335 1.00 1.47 H new ATOM 0 HG2 PRO A 50 4.128 11.011 7.411 1.00 1.47 H new ATOM 0 HG3 PRO A 50 5.351 12.077 6.749 1.00 1.47 H new ATOM 0 HD2 PRO A 50 3.337 10.479 5.294 1.00 1.38 H new ATOM 0 HD3 PRO A 50 4.356 11.763 4.675 1.00 1.38 H new ATOM 799 N HIS A 51 5.119 7.179 5.260 1.00 1.34 N ATOM 800 CA HIS A 51 4.982 5.684 5.316 1.00 1.43 C ATOM 801 C HIS A 51 5.450 5.131 6.674 1.00 1.07 C ATOM 802 O HIS A 51 5.477 5.848 7.653 1.00 1.64 O ATOM 803 CB HIS A 51 5.766 5.045 4.144 1.00 2.01 C ATOM 804 CG HIS A 51 7.249 5.237 4.313 1.00 1.53 C ATOM 805 ND1 HIS A 51 7.932 6.277 3.701 1.00 2.36 N ATOM 806 CD2 HIS A 51 8.193 4.532 5.016 1.00 2.45 C ATOM 807 CE1 HIS A 51 9.228 6.169 4.047 1.00 2.63 C ATOM 808 NE2 HIS A 51 9.442 5.122 4.847 1.00 3.01 N ATOM 0 H HIS A 51 4.309 7.664 4.873 1.00 1.34 H new ATOM 0 HA HIS A 51 3.929 5.423 5.213 1.00 1.43 H new ATOM 0 HB2 HIS A 51 5.538 3.980 4.088 1.00 2.01 H new ATOM 0 HB3 HIS A 51 5.444 5.490 3.202 1.00 2.01 H new ATOM 0 HD1 HIS A 51 7.526 6.993 3.099 1.00 2.36 H new ATOM 0 HD2 HIS A 51 7.996 3.652 5.611 1.00 2.45 H new ATOM 0 HE1 HIS A 51 10.001 6.847 3.717 1.00 2.63 H new ATOM 816 N LYS A 52 5.786 3.854 6.733 1.00 0.96 N ATOM 817 CA LYS A 52 6.228 3.198 8.016 1.00 1.20 C ATOM 818 C LYS A 52 5.356 3.662 9.193 1.00 1.25 C ATOM 819 O LYS A 52 5.832 4.243 10.150 1.00 2.19 O ATOM 820 CB LYS A 52 7.710 3.503 8.299 1.00 1.72 C ATOM 821 CG LYS A 52 7.957 5.013 8.319 1.00 3.11 C ATOM 822 CD LYS A 52 9.377 5.292 8.814 1.00 3.84 C ATOM 823 CE LYS A 52 9.918 6.548 8.129 1.00 5.64 C ATOM 824 NZ LYS A 52 11.407 6.490 8.087 1.00 6.58 N ATOM 0 H LYS A 52 5.771 3.228 5.928 1.00 0.96 H new ATOM 0 HA LYS A 52 6.110 2.120 7.902 1.00 1.20 H new ATOM 0 HB2 LYS A 52 7.999 3.069 9.256 1.00 1.72 H new ATOM 0 HB3 LYS A 52 8.334 3.037 7.536 1.00 1.72 H new ATOM 0 HG2 LYS A 52 7.821 5.428 7.320 1.00 3.11 H new ATOM 0 HG3 LYS A 52 7.231 5.502 8.969 1.00 3.11 H new ATOM 0 HD2 LYS A 52 9.377 5.426 9.896 1.00 3.84 H new ATOM 0 HD3 LYS A 52 10.023 4.441 8.599 1.00 3.84 H new ATOM 0 HE2 LYS A 52 9.518 6.625 7.118 1.00 5.64 H new ATOM 0 HE3 LYS A 52 9.593 7.438 8.669 1.00 5.64 H new ATOM 0 HZ1 LYS A 52 11.775 7.344 7.621 1.00 6.58 H new ATOM 0 HZ2 LYS A 52 11.780 6.437 9.056 1.00 6.58 H new ATOM 0 HZ3 LYS A 52 11.707 5.649 7.554 1.00 6.58 H new ATOM 838 N ILE A 53 4.075 3.416 9.107 1.00 1.24 N ATOM 839 CA ILE A 53 3.144 3.848 10.189 1.00 1.47 C ATOM 840 C ILE A 53 2.836 2.668 11.114 1.00 1.78 C ATOM 841 O ILE A 53 3.006 1.522 10.748 1.00 2.06 O ATOM 842 CB ILE A 53 1.845 4.363 9.556 1.00 1.44 C ATOM 843 CG1 ILE A 53 1.232 3.270 8.674 1.00 1.75 C ATOM 844 CG2 ILE A 53 2.145 5.592 8.692 1.00 1.73 C ATOM 845 CD1 ILE A 53 -0.245 3.581 8.430 1.00 2.12 C ATOM 0 H ILE A 53 3.631 2.931 8.327 1.00 1.24 H new ATOM 0 HA ILE A 53 3.608 4.642 10.774 1.00 1.47 H new ATOM 0 HB ILE A 53 1.145 4.632 10.347 1.00 1.44 H new ATOM 0 HG12 ILE A 53 1.764 3.213 7.725 1.00 1.75 H new ATOM 0 HG13 ILE A 53 1.335 2.298 9.156 1.00 1.75 H new ATOM 0 HG21 ILE A 53 1.221 5.956 8.243 1.00 1.73 H new ATOM 0 HG22 ILE A 53 2.580 6.375 9.312 1.00 1.73 H new ATOM 0 HG23 ILE A 53 2.848 5.320 7.904 1.00 1.73 H new ATOM 0 HD11 ILE A 53 -0.682 2.804 7.803 1.00 2.12 H new ATOM 0 HD12 ILE A 53 -0.772 3.616 9.384 1.00 2.12 H new ATOM 0 HD13 ILE A 53 -0.336 4.545 7.930 1.00 2.12 H new ATOM 857 N LYS A 54 2.377 2.947 12.308 1.00 2.00 N ATOM 858 CA LYS A 54 2.046 1.850 13.265 1.00 2.42 C ATOM 859 C LYS A 54 0.581 1.446 13.084 1.00 2.49 C ATOM 860 O LYS A 54 0.260 0.277 12.980 1.00 3.13 O ATOM 861 CB LYS A 54 2.269 2.335 14.699 1.00 2.84 C ATOM 862 CG LYS A 54 3.720 2.072 15.107 1.00 3.68 C ATOM 863 CD LYS A 54 3.961 2.620 16.515 1.00 3.95 C ATOM 864 CE LYS A 54 4.478 4.057 16.423 1.00 4.08 C ATOM 865 NZ LYS A 54 4.356 4.716 17.753 1.00 4.22 N ATOM 0 H LYS A 54 2.217 3.890 12.661 1.00 2.00 H new ATOM 0 HA LYS A 54 2.689 0.991 13.071 1.00 2.42 H new ATOM 0 HB2 LYS A 54 2.047 3.400 14.773 1.00 2.84 H new ATOM 0 HB3 LYS A 54 1.590 1.820 15.378 1.00 2.84 H new ATOM 0 HG2 LYS A 54 3.928 1.002 15.081 1.00 3.68 H new ATOM 0 HG3 LYS A 54 4.400 2.546 14.399 1.00 3.68 H new ATOM 0 HD2 LYS A 54 3.036 2.591 17.091 1.00 3.95 H new ATOM 0 HD3 LYS A 54 4.683 1.996 17.041 1.00 3.95 H new ATOM 0 HE2 LYS A 54 5.518 4.060 16.098 1.00 4.08 H new ATOM 0 HE3 LYS A 54 3.909 4.612 15.677 1.00 4.08 H new ATOM 0 HZ1 LYS A 54 4.708 5.693 17.690 1.00 4.22 H new ATOM 0 HZ2 LYS A 54 3.358 4.725 18.046 1.00 4.22 H new ATOM 0 HZ3 LYS A 54 4.917 4.191 18.454 1.00 4.22 H new ATOM 879 N SER A 55 -0.306 2.407 13.050 1.00 2.13 N ATOM 880 CA SER A 55 -1.755 2.092 12.878 1.00 2.27 C ATOM 881 C SER A 55 -2.108 2.110 11.389 1.00 1.94 C ATOM 882 O SER A 55 -1.239 2.125 10.539 1.00 2.61 O ATOM 883 CB SER A 55 -2.595 3.136 13.614 1.00 2.51 C ATOM 884 OG SER A 55 -1.930 3.514 14.812 1.00 3.26 O ATOM 0 H SER A 55 -0.088 3.400 13.134 1.00 2.13 H new ATOM 0 HA SER A 55 -1.963 1.104 13.289 1.00 2.27 H new ATOM 0 HB2 SER A 55 -2.749 4.009 12.979 1.00 2.51 H new ATOM 0 HB3 SER A 55 -3.580 2.731 13.844 1.00 2.51 H new ATOM 0 HG SER A 55 -2.465 4.185 15.286 1.00 3.26 H new ATOM 890 N GLY A 56 -3.379 2.110 11.071 1.00 1.68 N ATOM 891 CA GLY A 56 -3.797 2.127 9.638 1.00 1.55 C ATOM 892 C GLY A 56 -4.635 3.377 9.358 1.00 1.18 C ATOM 893 O GLY A 56 -5.475 3.385 8.478 1.00 1.23 O ATOM 0 H GLY A 56 -4.145 2.099 11.744 1.00 1.68 H new ATOM 0 HA2 GLY A 56 -2.918 2.115 8.993 1.00 1.55 H new ATOM 0 HA3 GLY A 56 -4.374 1.232 9.407 1.00 1.55 H new ATOM 897 N ALA A 57 -4.409 4.435 10.098 1.00 1.28 N ATOM 898 CA ALA A 57 -5.188 5.691 9.880 1.00 1.21 C ATOM 899 C ALA A 57 -4.465 6.576 8.858 1.00 1.05 C ATOM 900 O ALA A 57 -5.076 7.374 8.171 1.00 1.02 O ATOM 901 CB ALA A 57 -5.316 6.445 11.205 1.00 1.57 C ATOM 0 H ALA A 57 -3.716 4.482 10.845 1.00 1.28 H new ATOM 0 HA ALA A 57 -6.180 5.441 9.503 1.00 1.21 H new ATOM 0 HB1 ALA A 57 -5.884 7.362 11.048 1.00 1.57 H new ATOM 0 HB2 ALA A 57 -5.832 5.818 11.932 1.00 1.57 H new ATOM 0 HB3 ALA A 57 -4.323 6.693 11.580 1.00 1.57 H new ATOM 907 N GLU A 58 -3.167 6.446 8.761 1.00 1.06 N ATOM 908 CA GLU A 58 -2.395 7.278 7.795 1.00 0.99 C ATOM 909 C GLU A 58 -2.657 6.794 6.364 1.00 0.90 C ATOM 910 O GLU A 58 -2.698 7.577 5.434 1.00 0.92 O ATOM 911 CB GLU A 58 -0.902 7.158 8.118 1.00 1.11 C ATOM 912 CG GLU A 58 -0.444 8.387 8.909 1.00 1.78 C ATOM 913 CD GLU A 58 0.670 7.984 9.877 1.00 2.27 C ATOM 914 OE1 GLU A 58 0.427 7.119 10.702 1.00 3.00 O ATOM 915 OE2 GLU A 58 1.748 8.549 9.777 1.00 3.22 O ATOM 0 H GLU A 58 -2.608 5.796 9.313 1.00 1.06 H new ATOM 0 HA GLU A 58 -2.707 8.319 7.876 1.00 0.99 H new ATOM 0 HB2 GLU A 58 -0.717 6.252 8.695 1.00 1.11 H new ATOM 0 HB3 GLU A 58 -0.327 7.072 7.196 1.00 1.11 H new ATOM 0 HG2 GLU A 58 -0.087 9.159 8.227 1.00 1.78 H new ATOM 0 HG3 GLU A 58 -1.283 8.812 9.460 1.00 1.78 H new ATOM 922 N ALA A 59 -2.829 5.508 6.183 1.00 0.89 N ATOM 923 CA ALA A 59 -3.083 4.966 4.814 1.00 0.88 C ATOM 924 C ALA A 59 -4.481 5.372 4.345 1.00 0.88 C ATOM 925 O ALA A 59 -4.663 5.795 3.218 1.00 0.86 O ATOM 926 CB ALA A 59 -2.979 3.441 4.841 1.00 1.08 C ATOM 0 H ALA A 59 -2.804 4.810 6.926 1.00 0.89 H new ATOM 0 HA ALA A 59 -2.341 5.371 4.126 1.00 0.88 H new ATOM 0 HB1 ALA A 59 -3.164 3.046 3.842 1.00 1.08 H new ATOM 0 HB2 ALA A 59 -1.980 3.150 5.167 1.00 1.08 H new ATOM 0 HB3 ALA A 59 -3.718 3.038 5.533 1.00 1.08 H new ATOM 932 N LYS A 60 -5.475 5.250 5.197 1.00 1.10 N ATOM 933 CA LYS A 60 -6.864 5.635 4.793 1.00 1.24 C ATOM 934 C LYS A 60 -6.877 7.107 4.373 1.00 1.15 C ATOM 935 O LYS A 60 -7.628 7.507 3.503 1.00 1.22 O ATOM 936 CB LYS A 60 -7.829 5.420 5.960 1.00 1.45 C ATOM 937 CG LYS A 60 -7.322 6.168 7.192 1.00 2.54 C ATOM 938 CD LYS A 60 -8.394 6.140 8.283 1.00 2.81 C ATOM 939 CE LYS A 60 -8.594 4.703 8.768 1.00 3.61 C ATOM 940 NZ LYS A 60 -9.311 4.716 10.074 1.00 4.40 N ATOM 0 H LYS A 60 -5.383 4.901 6.151 1.00 1.10 H new ATOM 0 HA LYS A 60 -7.182 5.013 3.956 1.00 1.24 H new ATOM 0 HB2 LYS A 60 -8.824 5.774 5.692 1.00 1.45 H new ATOM 0 HB3 LYS A 60 -7.918 4.356 6.180 1.00 1.45 H new ATOM 0 HG2 LYS A 60 -6.404 5.708 7.558 1.00 2.54 H new ATOM 0 HG3 LYS A 60 -7.080 7.198 6.931 1.00 2.54 H new ATOM 0 HD2 LYS A 60 -8.097 6.778 9.116 1.00 2.81 H new ATOM 0 HD3 LYS A 60 -9.332 6.538 7.896 1.00 2.81 H new ATOM 0 HE2 LYS A 60 -9.165 4.136 8.033 1.00 3.61 H new ATOM 0 HE3 LYS A 60 -7.630 4.206 8.875 1.00 3.61 H new ATOM 0 HZ1 LYS A 60 -9.448 3.740 10.405 1.00 4.40 H new ATOM 0 HZ2 LYS A 60 -8.750 5.243 10.773 1.00 4.40 H new ATOM 0 HZ3 LYS A 60 -10.237 5.175 9.957 1.00 4.40 H new ATOM 954 N LYS A 61 -6.028 7.909 4.971 1.00 1.10 N ATOM 955 CA LYS A 61 -5.961 9.353 4.594 1.00 1.12 C ATOM 956 C LYS A 61 -5.530 9.445 3.125 1.00 1.11 C ATOM 957 O LYS A 61 -6.089 10.195 2.348 1.00 1.37 O ATOM 958 CB LYS A 61 -4.933 10.064 5.497 1.00 1.27 C ATOM 959 CG LYS A 61 -4.631 11.477 4.971 1.00 1.49 C ATOM 960 CD LYS A 61 -4.023 12.328 6.090 1.00 1.61 C ATOM 961 CE LYS A 61 -2.954 13.252 5.503 1.00 2.19 C ATOM 962 NZ LYS A 61 -2.745 14.414 6.414 1.00 2.74 N ATOM 0 H LYS A 61 -5.379 7.624 5.704 1.00 1.10 H new ATOM 0 HA LYS A 61 -6.932 9.832 4.723 1.00 1.12 H new ATOM 0 HB2 LYS A 61 -5.317 10.124 6.515 1.00 1.27 H new ATOM 0 HB3 LYS A 61 -4.013 9.481 5.537 1.00 1.27 H new ATOM 0 HG2 LYS A 61 -3.942 11.422 4.128 1.00 1.49 H new ATOM 0 HG3 LYS A 61 -5.546 11.942 4.604 1.00 1.49 H new ATOM 0 HD2 LYS A 61 -4.800 12.917 6.577 1.00 1.61 H new ATOM 0 HD3 LYS A 61 -3.584 11.685 6.853 1.00 1.61 H new ATOM 0 HE2 LYS A 61 -2.019 12.707 5.372 1.00 2.19 H new ATOM 0 HE3 LYS A 61 -3.261 13.600 4.517 1.00 2.19 H new ATOM 0 HZ1 LYS A 61 -2.018 15.042 6.015 1.00 2.74 H new ATOM 0 HZ2 LYS A 61 -3.637 14.939 6.518 1.00 2.74 H new ATOM 0 HZ3 LYS A 61 -2.434 14.073 7.346 1.00 2.74 H new ATOM 976 N LEU A 62 -4.534 8.683 2.752 1.00 0.96 N ATOM 977 CA LEU A 62 -4.043 8.708 1.344 1.00 1.08 C ATOM 978 C LEU A 62 -5.186 8.295 0.389 1.00 1.35 C ATOM 979 O LEU A 62 -5.597 7.153 0.411 1.00 1.62 O ATOM 980 CB LEU A 62 -2.881 7.715 1.197 1.00 1.07 C ATOM 981 CG LEU A 62 -1.816 7.934 2.291 1.00 1.07 C ATOM 982 CD1 LEU A 62 -0.579 7.095 1.961 1.00 1.58 C ATOM 983 CD2 LEU A 62 -1.404 9.412 2.371 1.00 1.09 C ATOM 0 H LEU A 62 -4.037 8.040 3.368 1.00 0.96 H new ATOM 0 HA LEU A 62 -3.706 9.714 1.095 1.00 1.08 H new ATOM 0 HB2 LEU A 62 -3.261 6.695 1.256 1.00 1.07 H new ATOM 0 HB3 LEU A 62 -2.424 7.829 0.214 1.00 1.07 H new ATOM 0 HG LEU A 62 -2.240 7.635 3.250 1.00 1.07 H new ATOM 0 HD11 LEU A 62 0.178 7.245 2.731 1.00 1.58 H new ATOM 0 HD12 LEU A 62 -0.854 6.041 1.923 1.00 1.58 H new ATOM 0 HD13 LEU A 62 -0.179 7.401 0.994 1.00 1.58 H new ATOM 0 HD21 LEU A 62 -0.652 9.539 3.150 1.00 1.09 H new ATOM 0 HD22 LEU A 62 -0.990 9.727 1.413 1.00 1.09 H new ATOM 0 HD23 LEU A 62 -2.277 10.021 2.607 1.00 1.09 H new ATOM 995 N PRO A 63 -5.682 9.218 -0.429 1.00 1.55 N ATOM 996 CA PRO A 63 -6.774 8.896 -1.367 1.00 1.93 C ATOM 997 C PRO A 63 -6.296 7.871 -2.401 1.00 1.93 C ATOM 998 O PRO A 63 -7.067 7.073 -2.900 1.00 3.32 O ATOM 999 CB PRO A 63 -7.122 10.228 -2.049 1.00 2.26 C ATOM 1000 CG PRO A 63 -6.133 11.299 -1.526 1.00 2.21 C ATOM 1001 CD PRO A 63 -5.217 10.625 -0.495 1.00 1.71 C ATOM 0 HA PRO A 63 -7.637 8.461 -0.863 1.00 1.93 H new ATOM 0 HB2 PRO A 63 -7.046 10.134 -3.132 1.00 2.26 H new ATOM 0 HB3 PRO A 63 -8.150 10.515 -1.825 1.00 2.26 H new ATOM 0 HG2 PRO A 63 -5.546 11.711 -2.347 1.00 2.21 H new ATOM 0 HG3 PRO A 63 -6.674 12.130 -1.072 1.00 2.21 H new ATOM 0 HD2 PRO A 63 -4.172 10.681 -0.799 1.00 1.71 H new ATOM 0 HD3 PRO A 63 -5.292 11.112 0.477 1.00 1.71 H new ATOM 1009 N GLY A 64 -5.029 7.896 -2.729 1.00 1.67 N ATOM 1010 CA GLY A 64 -4.486 6.933 -3.735 1.00 2.08 C ATOM 1011 C GLY A 64 -4.671 5.499 -3.236 1.00 1.82 C ATOM 1012 O GLY A 64 -4.840 4.582 -4.016 1.00 2.01 O ATOM 0 H GLY A 64 -4.344 8.545 -2.341 1.00 1.67 H new ATOM 0 HA2 GLY A 64 -4.997 7.064 -4.689 1.00 2.08 H new ATOM 0 HA3 GLY A 64 -3.429 7.133 -3.909 1.00 2.08 H new ATOM 1016 N VAL A 65 -4.640 5.301 -1.942 1.00 1.60 N ATOM 1017 CA VAL A 65 -4.815 3.921 -1.389 1.00 1.58 C ATOM 1018 C VAL A 65 -6.306 3.669 -1.156 1.00 1.94 C ATOM 1019 O VAL A 65 -7.019 4.526 -0.671 1.00 2.47 O ATOM 1020 CB VAL A 65 -4.057 3.765 -0.059 1.00 1.45 C ATOM 1021 CG1 VAL A 65 -3.805 2.278 0.211 1.00 1.61 C ATOM 1022 CG2 VAL A 65 -2.709 4.496 -0.124 1.00 1.75 C ATOM 0 H VAL A 65 -4.501 6.033 -1.245 1.00 1.60 H new ATOM 0 HA VAL A 65 -4.414 3.200 -2.101 1.00 1.58 H new ATOM 0 HB VAL A 65 -4.660 4.195 0.741 1.00 1.45 H new ATOM 0 HG11 VAL A 65 -3.268 2.165 1.153 1.00 1.61 H new ATOM 0 HG12 VAL A 65 -4.758 1.753 0.271 1.00 1.61 H new ATOM 0 HG13 VAL A 65 -3.209 1.857 -0.599 1.00 1.61 H new ATOM 0 HG21 VAL A 65 -2.184 4.377 0.824 1.00 1.75 H new ATOM 0 HG22 VAL A 65 -2.105 4.075 -0.928 1.00 1.75 H new ATOM 0 HG23 VAL A 65 -2.879 5.556 -0.314 1.00 1.75 H new ATOM 1032 N GLY A 66 -6.781 2.500 -1.505 1.00 2.32 N ATOM 1033 CA GLY A 66 -8.228 2.186 -1.314 1.00 2.97 C ATOM 1034 C GLY A 66 -8.481 1.786 0.139 1.00 1.90 C ATOM 1035 O GLY A 66 -7.567 1.447 0.866 1.00 2.88 O ATOM 0 H GLY A 66 -6.227 1.748 -1.915 1.00 2.32 H new ATOM 0 HA2 GLY A 66 -8.835 3.053 -1.574 1.00 2.97 H new ATOM 0 HA3 GLY A 66 -8.526 1.377 -1.981 1.00 2.97 H new ATOM 1039 N THR A 67 -9.720 1.820 0.563 1.00 1.28 N ATOM 1040 CA THR A 67 -10.046 1.440 1.969 1.00 1.76 C ATOM 1041 C THR A 67 -9.790 -0.055 2.161 1.00 1.74 C ATOM 1042 O THR A 67 -9.297 -0.482 3.189 1.00 3.01 O ATOM 1043 CB THR A 67 -11.517 1.747 2.255 1.00 2.81 C ATOM 1044 OG1 THR A 67 -11.909 2.903 1.528 1.00 3.29 O ATOM 1045 CG2 THR A 67 -11.706 1.995 3.752 1.00 4.22 C ATOM 0 H THR A 67 -10.520 2.095 -0.006 1.00 1.28 H new ATOM 0 HA THR A 67 -9.419 2.009 2.655 1.00 1.76 H new ATOM 0 HB THR A 67 -12.131 0.900 1.949 1.00 2.81 H new ATOM 0 HG1 THR A 67 -12.852 3.099 1.709 1.00 3.29 H new ATOM 0 HG21 THR A 67 -12.754 2.214 3.955 1.00 4.22 H new ATOM 0 HG22 THR A 67 -11.406 1.107 4.309 1.00 4.22 H new ATOM 0 HG23 THR A 67 -11.092 2.841 4.061 1.00 4.22 H new ATOM 1053 N LYS A 68 -10.121 -0.854 1.176 1.00 1.27 N ATOM 1054 CA LYS A 68 -9.897 -2.324 1.292 1.00 1.36 C ATOM 1055 C LYS A 68 -8.392 -2.601 1.337 1.00 1.19 C ATOM 1056 O LYS A 68 -7.941 -3.518 1.996 1.00 1.24 O ATOM 1057 CB LYS A 68 -10.519 -3.033 0.083 1.00 1.71 C ATOM 1058 CG LYS A 68 -11.224 -4.312 0.542 1.00 2.29 C ATOM 1059 CD LYS A 68 -10.202 -5.443 0.667 1.00 2.86 C ATOM 1060 CE LYS A 68 -10.872 -6.669 1.291 1.00 4.08 C ATOM 1061 NZ LYS A 68 -10.265 -7.907 0.727 1.00 5.00 N ATOM 0 H LYS A 68 -10.537 -0.549 0.296 1.00 1.27 H new ATOM 0 HA LYS A 68 -10.363 -2.697 2.204 1.00 1.36 H new ATOM 0 HB2 LYS A 68 -11.230 -2.372 -0.412 1.00 1.71 H new ATOM 0 HB3 LYS A 68 -9.746 -3.274 -0.647 1.00 1.71 H new ATOM 0 HG2 LYS A 68 -11.716 -4.145 1.500 1.00 2.29 H new ATOM 0 HG3 LYS A 68 -12.001 -4.587 -0.171 1.00 2.29 H new ATOM 0 HD2 LYS A 68 -9.800 -5.695 -0.315 1.00 2.86 H new ATOM 0 HD3 LYS A 68 -9.362 -5.122 1.282 1.00 2.86 H new ATOM 0 HE2 LYS A 68 -10.750 -6.652 2.374 1.00 4.08 H new ATOM 0 HE3 LYS A 68 -11.943 -6.653 1.091 1.00 4.08 H new ATOM 0 HZ1 LYS A 68 -10.720 -8.741 1.151 1.00 5.00 H new ATOM 0 HZ2 LYS A 68 -10.404 -7.923 -0.304 1.00 5.00 H new ATOM 0 HZ3 LYS A 68 -9.247 -7.923 0.940 1.00 5.00 H new ATOM 1075 N ILE A 69 -7.616 -1.809 0.641 1.00 1.10 N ATOM 1076 CA ILE A 69 -6.138 -2.012 0.638 1.00 0.99 C ATOM 1077 C ILE A 69 -5.539 -1.468 1.940 1.00 0.82 C ATOM 1078 O ILE A 69 -4.465 -1.868 2.348 1.00 0.77 O ATOM 1079 CB ILE A 69 -5.519 -1.271 -0.548 1.00 0.97 C ATOM 1080 CG1 ILE A 69 -6.236 -1.676 -1.839 1.00 1.21 C ATOM 1081 CG2 ILE A 69 -4.036 -1.632 -0.657 1.00 1.13 C ATOM 1082 CD1 ILE A 69 -5.811 -0.746 -2.979 1.00 1.78 C ATOM 0 H ILE A 69 -7.945 -1.028 0.073 1.00 1.10 H new ATOM 0 HA ILE A 69 -5.925 -3.078 0.555 1.00 0.99 H new ATOM 0 HB ILE A 69 -5.624 -0.197 -0.397 1.00 0.97 H new ATOM 0 HG12 ILE A 69 -5.996 -2.709 -2.091 1.00 1.21 H new ATOM 0 HG13 ILE A 69 -7.316 -1.625 -1.698 1.00 1.21 H new ATOM 0 HG21 ILE A 69 -3.594 -1.104 -1.502 1.00 1.13 H new ATOM 0 HG22 ILE A 69 -3.523 -1.343 0.260 1.00 1.13 H new ATOM 0 HG23 ILE A 69 -3.933 -2.707 -0.807 1.00 1.13 H new ATOM 0 HD11 ILE A 69 -6.323 -1.037 -3.896 1.00 1.78 H new ATOM 0 HD12 ILE A 69 -6.073 0.282 -2.727 1.00 1.78 H new ATOM 0 HD13 ILE A 69 -4.733 -0.820 -3.126 1.00 1.78 H new ATOM 1094 N ALA A 70 -6.223 -0.558 2.596 1.00 0.78 N ATOM 1095 CA ALA A 70 -5.696 0.012 3.872 1.00 0.69 C ATOM 1096 C ALA A 70 -5.500 -1.113 4.891 1.00 0.71 C ATOM 1097 O ALA A 70 -4.601 -1.072 5.711 1.00 0.65 O ATOM 1098 CB ALA A 70 -6.692 1.035 4.420 1.00 0.77 C ATOM 0 H ALA A 70 -7.125 -0.187 2.299 1.00 0.78 H new ATOM 0 HA ALA A 70 -4.740 0.501 3.687 1.00 0.69 H new ATOM 0 HB1 ALA A 70 -6.309 1.452 5.351 1.00 0.77 H new ATOM 0 HB2 ALA A 70 -6.829 1.835 3.693 1.00 0.77 H new ATOM 0 HB3 ALA A 70 -7.649 0.547 4.607 1.00 0.77 H new ATOM 1104 N GLU A 71 -6.331 -2.125 4.833 1.00 0.86 N ATOM 1105 CA GLU A 71 -6.196 -3.267 5.784 1.00 0.92 C ATOM 1106 C GLU A 71 -4.847 -3.948 5.549 1.00 0.82 C ATOM 1107 O GLU A 71 -4.189 -4.382 6.477 1.00 0.79 O ATOM 1108 CB GLU A 71 -7.327 -4.268 5.543 1.00 1.12 C ATOM 1109 CG GLU A 71 -8.497 -3.951 6.476 1.00 1.96 C ATOM 1110 CD GLU A 71 -9.330 -5.215 6.697 1.00 2.13 C ATOM 1111 OE1 GLU A 71 -8.947 -6.016 7.533 1.00 2.85 O ATOM 1112 OE2 GLU A 71 -10.340 -5.360 6.026 1.00 2.79 O ATOM 0 H GLU A 71 -7.098 -2.207 4.166 1.00 0.86 H new ATOM 0 HA GLU A 71 -6.252 -2.905 6.811 1.00 0.92 H new ATOM 0 HB2 GLU A 71 -7.653 -4.221 4.504 1.00 1.12 H new ATOM 0 HB3 GLU A 71 -6.972 -5.283 5.720 1.00 1.12 H new ATOM 0 HG2 GLU A 71 -8.125 -3.577 7.430 1.00 1.96 H new ATOM 0 HG3 GLU A 71 -9.117 -3.165 6.045 1.00 1.96 H new ATOM 1119 N LYS A 72 -4.429 -4.031 4.311 1.00 0.84 N ATOM 1120 CA LYS A 72 -3.118 -4.667 3.998 1.00 0.84 C ATOM 1121 C LYS A 72 -1.996 -3.781 4.540 1.00 0.71 C ATOM 1122 O LYS A 72 -0.964 -4.261 4.969 1.00 0.72 O ATOM 1123 CB LYS A 72 -2.967 -4.808 2.481 1.00 0.98 C ATOM 1124 CG LYS A 72 -3.653 -6.095 2.016 1.00 1.60 C ATOM 1125 CD LYS A 72 -3.307 -6.355 0.549 1.00 1.59 C ATOM 1126 CE LYS A 72 -2.023 -7.182 0.467 1.00 1.93 C ATOM 1127 NZ LYS A 72 -2.358 -8.631 0.560 1.00 2.28 N ATOM 0 H LYS A 72 -4.943 -3.683 3.502 1.00 0.84 H new ATOM 0 HA LYS A 72 -3.067 -5.654 4.458 1.00 0.84 H new ATOM 0 HB2 LYS A 72 -3.408 -3.947 1.980 1.00 0.98 H new ATOM 0 HB3 LYS A 72 -1.911 -4.828 2.210 1.00 0.98 H new ATOM 0 HG2 LYS A 72 -3.330 -6.935 2.631 1.00 1.60 H new ATOM 0 HG3 LYS A 72 -4.733 -6.008 2.136 1.00 1.60 H new ATOM 0 HD2 LYS A 72 -4.125 -6.884 0.060 1.00 1.59 H new ATOM 0 HD3 LYS A 72 -3.178 -5.410 0.022 1.00 1.59 H new ATOM 0 HE2 LYS A 72 -1.505 -6.977 -0.470 1.00 1.93 H new ATOM 0 HE3 LYS A 72 -1.345 -6.902 1.274 1.00 1.93 H new ATOM 0 HZ1 LYS A 72 -1.485 -9.193 0.504 1.00 2.28 H new ATOM 0 HZ2 LYS A 72 -2.834 -8.820 1.465 1.00 2.28 H new ATOM 0 HZ3 LYS A 72 -2.989 -8.892 -0.224 1.00 2.28 H new ATOM 1141 N ILE A 73 -2.199 -2.485 4.534 1.00 0.68 N ATOM 1142 CA ILE A 73 -1.154 -1.552 5.057 1.00 0.62 C ATOM 1143 C ILE A 73 -0.894 -1.870 6.531 1.00 0.51 C ATOM 1144 O ILE A 73 0.211 -1.733 7.020 1.00 0.61 O ATOM 1145 CB ILE A 73 -1.634 -0.102 4.913 1.00 0.70 C ATOM 1146 CG1 ILE A 73 -2.026 0.182 3.451 1.00 0.97 C ATOM 1147 CG2 ILE A 73 -0.515 0.853 5.334 1.00 0.70 C ATOM 1148 CD1 ILE A 73 -0.830 -0.056 2.520 1.00 0.90 C ATOM 0 H ILE A 73 -3.046 -2.033 4.188 1.00 0.68 H new ATOM 0 HA ILE A 73 -0.233 -1.676 4.488 1.00 0.62 H new ATOM 0 HB ILE A 73 -2.504 0.049 5.552 1.00 0.70 H new ATOM 0 HG12 ILE A 73 -2.856 -0.461 3.159 1.00 0.97 H new ATOM 0 HG13 ILE A 73 -2.371 1.211 3.354 1.00 0.97 H new ATOM 0 HG21 ILE A 73 -0.858 1.883 5.231 1.00 0.70 H new ATOM 0 HG22 ILE A 73 -0.246 0.662 6.373 1.00 0.70 H new ATOM 0 HG23 ILE A 73 0.356 0.695 4.698 1.00 0.70 H new ATOM 0 HD11 ILE A 73 -1.124 0.149 1.491 1.00 0.90 H new ATOM 0 HD12 ILE A 73 -0.012 0.606 2.803 1.00 0.90 H new ATOM 0 HD13 ILE A 73 -0.504 -1.093 2.605 1.00 0.90 H new ATOM 1160 N ASP A 74 -1.904 -2.315 7.233 1.00 0.56 N ATOM 1161 CA ASP A 74 -1.724 -2.671 8.669 1.00 0.66 C ATOM 1162 C ASP A 74 -1.108 -4.073 8.764 1.00 0.69 C ATOM 1163 O ASP A 74 -0.465 -4.411 9.738 1.00 0.83 O ATOM 1164 CB ASP A 74 -3.082 -2.662 9.373 1.00 0.80 C ATOM 1165 CG ASP A 74 -2.876 -2.454 10.875 1.00 1.81 C ATOM 1166 OD1 ASP A 74 -2.250 -3.303 11.490 1.00 3.21 O ATOM 1167 OD2 ASP A 74 -3.347 -1.451 11.385 1.00 2.28 O ATOM 0 H ASP A 74 -2.848 -2.447 6.871 1.00 0.56 H new ATOM 0 HA ASP A 74 -1.066 -1.946 9.147 1.00 0.66 H new ATOM 0 HB2 ASP A 74 -3.709 -1.868 8.968 1.00 0.80 H new ATOM 0 HB3 ASP A 74 -3.603 -3.602 9.193 1.00 0.80 H new ATOM 1172 N GLU A 75 -1.308 -4.891 7.757 1.00 0.67 N ATOM 1173 CA GLU A 75 -0.745 -6.275 7.776 1.00 0.80 C ATOM 1174 C GLU A 75 0.781 -6.227 7.897 1.00 0.88 C ATOM 1175 O GLU A 75 1.366 -6.974 8.660 1.00 0.99 O ATOM 1176 CB GLU A 75 -1.128 -6.993 6.481 1.00 0.86 C ATOM 1177 CG GLU A 75 -1.079 -8.506 6.703 1.00 1.28 C ATOM 1178 CD GLU A 75 -1.757 -9.215 5.529 1.00 2.03 C ATOM 1179 OE1 GLU A 75 -1.472 -8.853 4.400 1.00 3.05 O ATOM 1180 OE2 GLU A 75 -2.551 -10.107 5.781 1.00 2.79 O ATOM 0 H GLU A 75 -1.840 -4.656 6.919 1.00 0.67 H new ATOM 0 HA GLU A 75 -1.151 -6.811 8.634 1.00 0.80 H new ATOM 0 HB2 GLU A 75 -2.128 -6.693 6.168 1.00 0.86 H new ATOM 0 HB3 GLU A 75 -0.445 -6.710 5.680 1.00 0.86 H new ATOM 0 HG2 GLU A 75 -0.045 -8.838 6.794 1.00 1.28 H new ATOM 0 HG3 GLU A 75 -1.580 -8.764 7.636 1.00 1.28 H new ATOM 1187 N PHE A 76 1.433 -5.357 7.159 1.00 0.90 N ATOM 1188 CA PHE A 76 2.933 -5.281 7.255 1.00 1.05 C ATOM 1189 C PHE A 76 3.289 -4.427 8.468 1.00 1.09 C ATOM 1190 O PHE A 76 4.283 -4.648 9.133 1.00 1.24 O ATOM 1191 CB PHE A 76 3.602 -4.630 6.006 1.00 1.37 C ATOM 1192 CG PHE A 76 2.633 -4.369 4.876 1.00 1.12 C ATOM 1193 CD1 PHE A 76 1.870 -5.405 4.334 1.00 2.35 C ATOM 1194 CD2 PHE A 76 2.513 -3.069 4.368 1.00 1.88 C ATOM 1195 CE1 PHE A 76 0.986 -5.142 3.282 1.00 2.53 C ATOM 1196 CE2 PHE A 76 1.630 -2.804 3.321 1.00 2.34 C ATOM 1197 CZ PHE A 76 0.865 -3.841 2.775 1.00 2.01 C ATOM 0 H PHE A 76 1.002 -4.705 6.504 1.00 0.90 H new ATOM 0 HA PHE A 76 3.302 -6.304 7.332 1.00 1.05 H new ATOM 0 HB2 PHE A 76 4.067 -3.689 6.301 1.00 1.37 H new ATOM 0 HB3 PHE A 76 4.399 -5.282 5.648 1.00 1.37 H new ATOM 0 HD1 PHE A 76 1.962 -6.407 4.726 1.00 2.35 H new ATOM 0 HD2 PHE A 76 3.106 -2.270 4.788 1.00 1.88 H new ATOM 0 HE1 PHE A 76 0.396 -5.942 2.860 1.00 2.53 H new ATOM 0 HE2 PHE A 76 1.537 -1.801 2.933 1.00 2.34 H new ATOM 0 HZ PHE A 76 0.182 -3.639 1.963 1.00 2.01 H new ATOM 1207 N LEU A 77 2.493 -3.429 8.727 1.00 1.13 N ATOM 1208 CA LEU A 77 2.773 -2.507 9.859 1.00 1.37 C ATOM 1209 C LEU A 77 2.095 -2.999 11.147 1.00 1.37 C ATOM 1210 O LEU A 77 1.968 -2.257 12.103 1.00 1.71 O ATOM 1211 CB LEU A 77 2.244 -1.117 9.484 1.00 1.56 C ATOM 1212 CG LEU A 77 3.203 -0.423 8.496 1.00 1.46 C ATOM 1213 CD1 LEU A 77 4.565 -0.226 9.159 1.00 2.23 C ATOM 1214 CD2 LEU A 77 3.387 -1.267 7.230 1.00 2.97 C ATOM 0 H LEU A 77 1.650 -3.211 8.195 1.00 1.13 H new ATOM 0 HA LEU A 77 3.847 -2.469 10.044 1.00 1.37 H new ATOM 0 HB2 LEU A 77 1.254 -1.207 9.037 1.00 1.56 H new ATOM 0 HB3 LEU A 77 2.134 -0.509 10.382 1.00 1.56 H new ATOM 0 HG LEU A 77 2.773 0.540 8.221 1.00 1.46 H new ATOM 0 HD11 LEU A 77 5.242 0.265 8.460 1.00 2.23 H new ATOM 0 HD12 LEU A 77 4.450 0.393 10.049 1.00 2.23 H new ATOM 0 HD13 LEU A 77 4.975 -1.195 9.442 1.00 2.23 H new ATOM 0 HD21 LEU A 77 4.068 -0.757 6.548 1.00 2.97 H new ATOM 0 HD22 LEU A 77 3.802 -2.239 7.498 1.00 2.97 H new ATOM 0 HD23 LEU A 77 2.422 -1.407 6.742 1.00 2.97 H new ATOM 1226 N ALA A 78 1.668 -4.240 11.188 1.00 1.19 N ATOM 1227 CA ALA A 78 1.013 -4.768 12.421 1.00 1.35 C ATOM 1228 C ALA A 78 2.077 -5.388 13.329 1.00 1.78 C ATOM 1229 O ALA A 78 2.439 -4.829 14.347 1.00 2.69 O ATOM 1230 CB ALA A 78 -0.018 -5.833 12.040 1.00 1.27 C ATOM 0 H ALA A 78 1.746 -4.907 10.420 1.00 1.19 H new ATOM 0 HA ALA A 78 0.512 -3.954 12.945 1.00 1.35 H new ATOM 0 HB1 ALA A 78 -0.495 -6.217 12.942 1.00 1.27 H new ATOM 0 HB2 ALA A 78 -0.773 -5.392 11.390 1.00 1.27 H new ATOM 0 HB3 ALA A 78 0.479 -6.650 11.517 1.00 1.27 H new