USER MOD reduce.3.24.130724 H: found=0, std=0, add=511, rem=0, adj=11 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 -131:sc= -4.36! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.601 K(o=-0.6,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= -0.669 (180deg=-2.17!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 34 HIS : no HD1:sc= 0.06 K(o=0.06,f=-1.6) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.68 K(o=-1.7,f=-6.3!) 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 160:sc= -1.39 USER MOD Single : A 51 HIS : no HD1:sc= -3.88! C(o=-3.9!,f=-5.3!) USER MOD Single : A 52 LYS NZ :NH3+ -117:sc= 0.11 (180deg=-0.138) 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+ -120:sc= 0.595 (180deg=-0.291) USER MOD Single : A 67 THR OG1 : rot 45:sc= 0.0229 USER MOD Single : A 68 LYS NZ :NH3+ 157:sc= -1.11 (180deg=-1.41) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 202 N GLY A 13 8.124 -0.398 9.547 1.00 2.30 N ATOM 203 CA GLY A 13 8.172 0.171 8.166 1.00 1.91 C ATOM 204 C GLY A 13 7.994 -0.950 7.141 1.00 1.71 C ATOM 205 O GLY A 13 7.956 -2.117 7.486 1.00 2.42 O ATOM 0 HA2 GLY A 13 7.388 0.918 8.042 1.00 1.91 H new ATOM 0 HA3 GLY A 13 9.123 0.678 8.004 1.00 1.91 H new ATOM 209 N GLY A 14 7.888 -0.602 5.884 1.00 1.36 N ATOM 210 CA GLY A 14 7.717 -1.641 4.827 1.00 1.20 C ATOM 211 C GLY A 14 6.356 -1.476 4.145 1.00 1.03 C ATOM 212 O GLY A 14 5.778 -2.434 3.668 1.00 1.05 O ATOM 0 H GLY A 14 7.913 0.360 5.544 1.00 1.36 H new ATOM 0 HA2 GLY A 14 8.515 -1.556 4.090 1.00 1.20 H new ATOM 0 HA3 GLY A 14 7.794 -2.635 5.267 1.00 1.20 H new ATOM 216 N ILE A 15 5.842 -0.271 4.089 1.00 0.96 N ATOM 217 CA ILE A 15 4.521 -0.050 3.430 1.00 0.85 C ATOM 218 C ILE A 15 4.700 -0.066 1.915 1.00 0.73 C ATOM 219 O ILE A 15 4.233 -0.955 1.233 1.00 0.75 O ATOM 220 CB ILE A 15 3.946 1.317 3.822 1.00 0.78 C ATOM 221 CG1 ILE A 15 3.768 1.400 5.338 1.00 1.01 C ATOM 222 CG2 ILE A 15 2.585 1.520 3.138 1.00 0.68 C ATOM 223 CD1 ILE A 15 3.286 2.805 5.695 1.00 1.27 C ATOM 0 H ILE A 15 6.281 0.567 4.471 1.00 0.96 H new ATOM 0 HA ILE A 15 3.843 -0.841 3.750 1.00 0.85 H new ATOM 0 HB ILE A 15 4.638 2.095 3.501 1.00 0.78 H new ATOM 0 HG12 ILE A 15 3.047 0.655 5.676 1.00 1.01 H new ATOM 0 HG13 ILE A 15 4.710 1.183 5.842 1.00 1.01 H new ATOM 0 HG21 ILE A 15 2.178 2.492 3.418 1.00 0.68 H new ATOM 0 HG22 ILE A 15 2.712 1.478 2.056 1.00 0.68 H new ATOM 0 HG23 ILE A 15 1.898 0.735 3.454 1.00 0.68 H new ATOM 0 HD11 ILE A 15 3.154 2.881 6.774 1.00 1.27 H new ATOM 0 HD12 ILE A 15 4.024 3.537 5.367 1.00 1.27 H new ATOM 0 HD13 ILE A 15 2.336 3.001 5.198 1.00 1.27 H new ATOM 235 N THR A 16 5.340 0.946 1.391 1.00 0.71 N ATOM 236 CA THR A 16 5.521 1.047 -0.077 1.00 0.69 C ATOM 237 C THR A 16 6.229 -0.200 -0.628 1.00 0.70 C ATOM 238 O THR A 16 6.125 -0.509 -1.799 1.00 0.70 O ATOM 239 CB THR A 16 6.356 2.289 -0.410 1.00 0.73 C ATOM 240 OG1 THR A 16 6.736 2.240 -1.781 1.00 0.78 O ATOM 241 CG2 THR A 16 7.610 2.331 0.472 1.00 0.83 C ATOM 0 H THR A 16 5.747 1.712 1.928 1.00 0.71 H new ATOM 0 HA THR A 16 4.537 1.125 -0.539 1.00 0.69 H new ATOM 0 HB THR A 16 5.764 3.185 -0.223 1.00 0.73 H new ATOM 0 HG1 THR A 16 7.697 2.413 -1.860 1.00 0.78 H new ATOM 0 HG21 THR A 16 8.197 3.217 0.228 1.00 0.83 H new ATOM 0 HG22 THR A 16 7.316 2.368 1.521 1.00 0.83 H new ATOM 0 HG23 THR A 16 8.210 1.438 0.295 1.00 0.83 H new ATOM 249 N ASP A 17 6.960 -0.903 0.203 1.00 0.74 N ATOM 250 CA ASP A 17 7.689 -2.118 -0.273 1.00 0.78 C ATOM 251 C ASP A 17 6.695 -3.244 -0.572 1.00 0.70 C ATOM 252 O ASP A 17 6.503 -3.627 -1.711 1.00 0.85 O ATOM 253 CB ASP A 17 8.668 -2.578 0.808 1.00 0.93 C ATOM 254 CG ASP A 17 9.884 -1.651 0.820 1.00 1.80 C ATOM 255 OD1 ASP A 17 9.707 -0.476 1.100 1.00 3.19 O ATOM 256 OD2 ASP A 17 10.973 -2.131 0.552 1.00 2.19 O ATOM 0 H ASP A 17 7.083 -0.686 1.192 1.00 0.74 H new ATOM 0 HA ASP A 17 8.234 -1.873 -1.184 1.00 0.78 H new ATOM 0 HB2 ASP A 17 8.181 -2.569 1.783 1.00 0.93 H new ATOM 0 HB3 ASP A 17 8.981 -3.604 0.617 1.00 0.93 H new ATOM 261 N MET A 18 6.065 -3.778 0.444 1.00 0.65 N ATOM 262 CA MET A 18 5.083 -4.887 0.230 1.00 0.63 C ATOM 263 C MET A 18 3.949 -4.425 -0.694 1.00 0.55 C ATOM 264 O MET A 18 3.261 -5.237 -1.292 1.00 0.55 O ATOM 265 CB MET A 18 4.501 -5.316 1.578 1.00 0.74 C ATOM 266 CG MET A 18 5.569 -6.068 2.377 1.00 1.26 C ATOM 267 SD MET A 18 4.779 -7.322 3.418 1.00 1.96 S ATOM 268 CE MET A 18 6.124 -8.531 3.376 1.00 2.11 C ATOM 0 H MET A 18 6.188 -3.493 1.416 1.00 0.65 H new ATOM 0 HA MET A 18 5.595 -5.729 -0.236 1.00 0.63 H new ATOM 0 HB2 MET A 18 4.162 -4.442 2.135 1.00 0.74 H new ATOM 0 HB3 MET A 18 3.630 -5.953 1.424 1.00 0.74 H new ATOM 0 HG2 MET A 18 6.280 -6.539 1.699 1.00 1.26 H new ATOM 0 HG3 MET A 18 6.133 -5.370 2.996 1.00 1.26 H new ATOM 0 HE1 MET A 18 5.846 -9.405 3.966 1.00 2.11 H new ATOM 0 HE2 MET A 18 6.310 -8.833 2.345 1.00 2.11 H new ATOM 0 HE3 MET A 18 7.027 -8.085 3.792 1.00 2.11 H new ATOM 278 N LEU A 19 3.761 -3.134 -0.841 1.00 0.54 N ATOM 279 CA LEU A 19 2.692 -2.631 -1.743 1.00 0.52 C ATOM 280 C LEU A 19 3.174 -2.867 -3.168 1.00 0.49 C ATOM 281 O LEU A 19 2.456 -3.346 -4.027 1.00 0.52 O ATOM 282 CB LEU A 19 2.481 -1.130 -1.495 1.00 0.53 C ATOM 283 CG LEU A 19 0.986 -0.781 -1.530 1.00 0.70 C ATOM 284 CD1 LEU A 19 0.398 -1.119 -2.906 1.00 2.74 C ATOM 285 CD2 LEU A 19 0.242 -1.565 -0.440 1.00 1.95 C ATOM 0 H LEU A 19 4.306 -2.411 -0.371 1.00 0.54 H new ATOM 0 HA LEU A 19 1.745 -3.141 -1.566 1.00 0.52 H new ATOM 0 HB2 LEU A 19 2.902 -0.853 -0.529 1.00 0.53 H new ATOM 0 HB3 LEU A 19 3.012 -0.553 -2.252 1.00 0.53 H new ATOM 0 HG LEU A 19 0.868 0.287 -1.347 1.00 0.70 H new ATOM 0 HD11 LEU A 19 -0.663 -0.868 -2.920 1.00 2.74 H new ATOM 0 HD12 LEU A 19 0.917 -0.546 -3.674 1.00 2.74 H new ATOM 0 HD13 LEU A 19 0.521 -2.184 -3.103 1.00 2.74 H new ATOM 0 HD21 LEU A 19 -0.818 -1.313 -0.470 1.00 1.95 H new ATOM 0 HD22 LEU A 19 0.366 -2.634 -0.612 1.00 1.95 H new ATOM 0 HD23 LEU A 19 0.649 -1.305 0.537 1.00 1.95 H new ATOM 297 N VAL A 20 4.418 -2.556 -3.395 1.00 0.50 N ATOM 298 CA VAL A 20 5.025 -2.768 -4.728 1.00 0.54 C ATOM 299 C VAL A 20 5.200 -4.278 -4.973 1.00 0.59 C ATOM 300 O VAL A 20 5.419 -4.704 -6.090 1.00 0.64 O ATOM 301 CB VAL A 20 6.385 -2.063 -4.755 1.00 0.61 C ATOM 302 CG1 VAL A 20 7.066 -2.291 -6.099 1.00 0.72 C ATOM 303 CG2 VAL A 20 6.181 -0.562 -4.543 1.00 0.61 C ATOM 0 H VAL A 20 5.047 -2.157 -2.698 1.00 0.50 H new ATOM 0 HA VAL A 20 4.386 -2.360 -5.511 1.00 0.54 H new ATOM 0 HB VAL A 20 7.013 -2.469 -3.962 1.00 0.61 H new ATOM 0 HG11 VAL A 20 8.032 -1.786 -6.108 1.00 0.72 H new ATOM 0 HG12 VAL A 20 7.214 -3.360 -6.255 1.00 0.72 H new ATOM 0 HG13 VAL A 20 6.440 -1.891 -6.897 1.00 0.72 H new ATOM 0 HG21 VAL A 20 7.147 -0.057 -4.562 1.00 0.61 H new ATOM 0 HG22 VAL A 20 5.549 -0.165 -5.337 1.00 0.61 H new ATOM 0 HG23 VAL A 20 5.702 -0.393 -3.579 1.00 0.61 H new ATOM 313 N GLU A 21 5.103 -5.088 -3.939 1.00 0.66 N ATOM 314 CA GLU A 21 5.257 -6.559 -4.119 1.00 0.74 C ATOM 315 C GLU A 21 4.037 -7.105 -4.863 1.00 0.61 C ATOM 316 O GLU A 21 4.167 -7.819 -5.845 1.00 0.59 O ATOM 317 CB GLU A 21 5.364 -7.235 -2.749 1.00 0.95 C ATOM 318 CG GLU A 21 5.875 -8.666 -2.922 1.00 1.62 C ATOM 319 CD GLU A 21 5.498 -9.495 -1.692 1.00 2.69 C ATOM 320 OE1 GLU A 21 4.313 -9.621 -1.428 1.00 4.01 O ATOM 321 OE2 GLU A 21 6.399 -9.989 -1.036 1.00 3.03 O ATOM 0 H GLU A 21 4.924 -4.787 -2.981 1.00 0.66 H new ATOM 0 HA GLU A 21 6.160 -6.764 -4.694 1.00 0.74 H new ATOM 0 HB2 GLU A 21 6.040 -6.672 -2.106 1.00 0.95 H new ATOM 0 HB3 GLU A 21 4.390 -7.242 -2.259 1.00 0.95 H new ATOM 0 HG2 GLU A 21 5.445 -9.111 -3.819 1.00 1.62 H new ATOM 0 HG3 GLU A 21 6.957 -8.664 -3.054 1.00 1.62 H new ATOM 328 N LEU A 22 2.849 -6.770 -4.412 1.00 0.66 N ATOM 329 CA LEU A 22 1.626 -7.272 -5.110 1.00 0.72 C ATOM 330 C LEU A 22 1.620 -6.747 -6.545 1.00 0.62 C ATOM 331 O LEU A 22 1.213 -7.434 -7.460 1.00 0.71 O ATOM 332 CB LEU A 22 0.358 -6.811 -4.392 1.00 1.01 C ATOM 333 CG LEU A 22 -0.753 -7.840 -4.639 1.00 1.12 C ATOM 334 CD1 LEU A 22 -1.986 -7.476 -3.817 1.00 1.65 C ATOM 335 CD2 LEU A 22 -1.125 -7.856 -6.127 1.00 1.98 C ATOM 0 H LEU A 22 2.677 -6.177 -3.600 1.00 0.66 H new ATOM 0 HA LEU A 22 1.643 -8.362 -5.107 1.00 0.72 H new ATOM 0 HB2 LEU A 22 0.546 -6.708 -3.323 1.00 1.01 H new ATOM 0 HB3 LEU A 22 0.052 -5.831 -4.758 1.00 1.01 H new ATOM 0 HG LEU A 22 -0.395 -8.826 -4.342 1.00 1.12 H new ATOM 0 HD11 LEU A 22 -2.772 -8.210 -3.996 1.00 1.65 H new ATOM 0 HD12 LEU A 22 -1.729 -7.471 -2.758 1.00 1.65 H new ATOM 0 HD13 LEU A 22 -2.339 -6.487 -4.109 1.00 1.65 H new ATOM 0 HD21 LEU A 22 -1.914 -8.588 -6.297 1.00 1.98 H new ATOM 0 HD22 LEU A 22 -1.476 -6.868 -6.425 1.00 1.98 H new ATOM 0 HD23 LEU A 22 -0.249 -8.123 -6.718 1.00 1.98 H new ATOM 347 N ALA A 23 2.079 -5.539 -6.750 1.00 0.59 N ATOM 348 CA ALA A 23 2.116 -4.985 -8.133 1.00 0.69 C ATOM 349 C ALA A 23 3.192 -5.731 -8.936 1.00 0.69 C ATOM 350 O ALA A 23 3.104 -5.855 -10.142 1.00 0.83 O ATOM 351 CB ALA A 23 2.446 -3.492 -8.083 1.00 0.83 C ATOM 0 H ALA A 23 2.428 -4.916 -6.022 1.00 0.59 H new ATOM 0 HA ALA A 23 1.145 -5.114 -8.610 1.00 0.69 H new ATOM 0 HB1 ALA A 23 2.472 -3.091 -9.096 1.00 0.83 H new ATOM 0 HB2 ALA A 23 1.683 -2.970 -7.506 1.00 0.83 H new ATOM 0 HB3 ALA A 23 3.418 -3.350 -7.611 1.00 0.83 H new ATOM 357 N ASN A 24 4.197 -6.241 -8.264 1.00 0.63 N ATOM 358 CA ASN A 24 5.279 -6.998 -8.962 1.00 0.73 C ATOM 359 C ASN A 24 4.800 -8.424 -9.292 1.00 0.73 C ATOM 360 O ASN A 24 5.478 -9.150 -9.992 1.00 0.86 O ATOM 361 CB ASN A 24 6.508 -7.075 -8.054 1.00 0.82 C ATOM 362 CG ASN A 24 7.405 -5.860 -8.304 1.00 1.78 C ATOM 363 OD1 ASN A 24 6.962 -4.733 -8.205 1.00 3.03 O ATOM 364 ND2 ASN A 24 8.656 -6.043 -8.627 1.00 2.23 N ATOM 0 H ASN A 24 4.313 -6.163 -7.254 1.00 0.63 H new ATOM 0 HA ASN A 24 5.533 -6.484 -9.889 1.00 0.73 H new ATOM 0 HB2 ASN A 24 6.200 -7.104 -7.009 1.00 0.82 H new ATOM 0 HB3 ASN A 24 7.060 -7.994 -8.249 1.00 0.82 H new ATOM 0 HD21 ASN A 24 9.262 -5.240 -8.796 1.00 2.23 H new ATOM 0 HD22 ASN A 24 9.028 -6.989 -8.710 1.00 2.23 H new ATOM 371 N PHE A 25 3.640 -8.821 -8.782 1.00 0.66 N ATOM 372 CA PHE A 25 3.056 -10.196 -9.034 1.00 0.76 C ATOM 373 C PHE A 25 3.424 -10.732 -10.430 1.00 0.91 C ATOM 374 O PHE A 25 3.799 -11.875 -10.582 1.00 1.18 O ATOM 375 CB PHE A 25 1.523 -10.083 -8.930 1.00 0.77 C ATOM 376 CG PHE A 25 1.021 -10.675 -7.632 1.00 0.93 C ATOM 377 CD1 PHE A 25 1.687 -10.426 -6.428 1.00 1.73 C ATOM 378 CD2 PHE A 25 -0.134 -11.466 -7.640 1.00 2.35 C ATOM 379 CE1 PHE A 25 1.201 -10.965 -5.234 1.00 1.77 C ATOM 380 CE2 PHE A 25 -0.620 -12.007 -6.446 1.00 2.62 C ATOM 381 CZ PHE A 25 0.047 -11.757 -5.241 1.00 1.53 C ATOM 0 H PHE A 25 3.060 -8.231 -8.186 1.00 0.66 H new ATOM 0 HA PHE A 25 3.462 -10.889 -8.297 1.00 0.76 H new ATOM 0 HB2 PHE A 25 1.227 -9.036 -8.994 1.00 0.77 H new ATOM 0 HB3 PHE A 25 1.059 -10.598 -9.772 1.00 0.77 H new ATOM 0 HD1 PHE A 25 2.578 -9.816 -6.421 1.00 1.73 H new ATOM 0 HD2 PHE A 25 -0.650 -11.658 -8.569 1.00 2.35 H new ATOM 0 HE1 PHE A 25 1.716 -10.770 -4.305 1.00 1.77 H new ATOM 0 HE2 PHE A 25 -1.510 -12.618 -6.453 1.00 2.62 H new ATOM 0 HZ PHE A 25 -0.328 -12.175 -4.318 1.00 1.53 H new ATOM 391 N GLU A 26 3.317 -9.896 -11.434 1.00 0.92 N ATOM 392 CA GLU A 26 3.654 -10.298 -12.846 1.00 1.17 C ATOM 393 C GLU A 26 3.097 -11.692 -13.201 1.00 1.27 C ATOM 394 O GLU A 26 3.627 -12.375 -14.057 1.00 1.70 O ATOM 395 CB GLU A 26 5.178 -10.263 -13.057 1.00 1.47 C ATOM 396 CG GLU A 26 5.872 -11.328 -12.202 1.00 3.07 C ATOM 397 CD GLU A 26 7.326 -11.480 -12.656 1.00 3.63 C ATOM 398 OE1 GLU A 26 8.093 -10.557 -12.438 1.00 4.03 O ATOM 399 OE2 GLU A 26 7.646 -12.517 -13.213 1.00 4.31 O ATOM 0 H GLU A 26 3.004 -8.930 -11.337 1.00 0.92 H new ATOM 0 HA GLU A 26 3.179 -9.579 -13.514 1.00 1.17 H new ATOM 0 HB2 GLU A 26 5.408 -10.429 -14.109 1.00 1.47 H new ATOM 0 HB3 GLU A 26 5.562 -9.276 -12.799 1.00 1.47 H new ATOM 0 HG2 GLU A 26 5.836 -11.045 -11.150 1.00 3.07 H new ATOM 0 HG3 GLU A 26 5.350 -12.280 -12.294 1.00 3.07 H new ATOM 406 N LYS A 27 2.019 -12.102 -12.574 1.00 1.11 N ATOM 407 CA LYS A 27 1.413 -13.431 -12.899 1.00 1.30 C ATOM 408 C LYS A 27 -0.111 -13.321 -12.770 1.00 1.30 C ATOM 409 O LYS A 27 -0.834 -13.522 -13.729 1.00 1.56 O ATOM 410 CB LYS A 27 1.960 -14.538 -11.976 1.00 1.57 C ATOM 411 CG LYS A 27 2.013 -14.075 -10.513 1.00 3.22 C ATOM 412 CD LYS A 27 3.349 -14.487 -9.887 1.00 4.17 C ATOM 413 CE LYS A 27 3.397 -16.008 -9.740 1.00 4.50 C ATOM 414 NZ LYS A 27 4.019 -16.605 -10.957 1.00 4.38 N ATOM 0 H LYS A 27 1.533 -11.572 -11.851 1.00 1.11 H new ATOM 0 HA LYS A 27 1.679 -13.705 -13.920 1.00 1.30 H new ATOM 0 HB2 LYS A 27 1.330 -15.424 -12.056 1.00 1.57 H new ATOM 0 HB3 LYS A 27 2.959 -14.826 -12.304 1.00 1.57 H new ATOM 0 HG2 LYS A 27 1.894 -12.993 -10.460 1.00 3.22 H new ATOM 0 HG3 LYS A 27 1.188 -14.514 -9.953 1.00 3.22 H new ATOM 0 HD2 LYS A 27 4.175 -14.145 -10.510 1.00 4.17 H new ATOM 0 HD3 LYS A 27 3.467 -14.013 -8.913 1.00 4.17 H new ATOM 0 HE2 LYS A 27 3.971 -16.281 -8.854 1.00 4.50 H new ATOM 0 HE3 LYS A 27 2.390 -16.403 -9.602 1.00 4.50 H new ATOM 0 HZ1 LYS A 27 4.538 -17.467 -10.694 1.00 4.38 H new ATOM 0 HZ2 LYS A 27 3.276 -16.843 -11.645 1.00 4.38 H new ATOM 0 HZ3 LYS A 27 4.677 -15.921 -11.381 1.00 4.38 H new ATOM 428 N ASN A 28 -0.602 -12.966 -11.610 1.00 1.35 N ATOM 429 CA ASN A 28 -2.071 -12.794 -11.429 1.00 1.76 C ATOM 430 C ASN A 28 -2.409 -11.332 -11.723 1.00 1.86 C ATOM 431 O ASN A 28 -3.451 -11.011 -12.261 1.00 2.58 O ATOM 432 CB ASN A 28 -2.455 -13.132 -9.986 1.00 2.02 C ATOM 433 CG ASN A 28 -3.897 -13.644 -9.947 1.00 2.78 C ATOM 434 OD1 ASN A 28 -4.807 -12.960 -10.372 1.00 3.81 O ATOM 435 ND2 ASN A 28 -4.145 -14.824 -9.452 1.00 2.88 N ATOM 0 H ASN A 28 -0.042 -12.787 -10.776 1.00 1.35 H new ATOM 0 HA ASN A 28 -2.619 -13.455 -12.100 1.00 1.76 H new ATOM 0 HB2 ASN A 28 -1.779 -13.888 -9.586 1.00 2.02 H new ATOM 0 HB3 ASN A 28 -2.354 -12.249 -9.355 1.00 2.02 H new ATOM 0 HD21 ASN A 28 -5.103 -15.173 -9.421 1.00 2.88 H new ATOM 0 HD22 ASN A 28 -3.381 -15.398 -9.095 1.00 2.88 H new ATOM 442 N VAL A 29 -1.510 -10.450 -11.375 1.00 1.38 N ATOM 443 CA VAL A 29 -1.713 -8.999 -11.616 1.00 1.65 C ATOM 444 C VAL A 29 -1.133 -8.616 -12.995 1.00 2.04 C ATOM 445 O VAL A 29 -0.983 -7.450 -13.310 1.00 2.74 O ATOM 446 CB VAL A 29 -0.982 -8.243 -10.496 1.00 1.46 C ATOM 447 CG1 VAL A 29 -1.146 -6.730 -10.662 1.00 1.93 C ATOM 448 CG2 VAL A 29 -1.551 -8.679 -9.134 1.00 1.38 C ATOM 0 H VAL A 29 -0.625 -10.684 -10.924 1.00 1.38 H new ATOM 0 HA VAL A 29 -2.773 -8.745 -11.614 1.00 1.65 H new ATOM 0 HB VAL A 29 0.080 -8.481 -10.549 1.00 1.46 H new ATOM 0 HG11 VAL A 29 -0.620 -6.217 -9.857 1.00 1.93 H new ATOM 0 HG12 VAL A 29 -0.731 -6.422 -11.622 1.00 1.93 H new ATOM 0 HG13 VAL A 29 -2.205 -6.473 -10.625 1.00 1.93 H new ATOM 0 HG21 VAL A 29 -1.035 -8.145 -8.336 1.00 1.38 H new ATOM 0 HG22 VAL A 29 -2.616 -8.450 -9.094 1.00 1.38 H new ATOM 0 HG23 VAL A 29 -1.406 -9.752 -9.005 1.00 1.38 H new ATOM 496 N ILE A 33 -6.139 -7.891 -15.528 1.00 2.51 N ATOM 497 CA ILE A 33 -6.019 -7.205 -14.202 1.00 1.61 C ATOM 498 C ILE A 33 -7.308 -6.430 -13.917 1.00 1.95 C ATOM 499 O ILE A 33 -7.942 -5.904 -14.813 1.00 3.08 O ATOM 500 CB ILE A 33 -4.794 -6.248 -14.137 1.00 2.01 C ATOM 501 CG1 ILE A 33 -4.019 -6.186 -15.472 1.00 2.55 C ATOM 502 CG2 ILE A 33 -3.842 -6.768 -13.059 1.00 3.46 C ATOM 503 CD1 ILE A 33 -2.862 -5.187 -15.362 1.00 3.54 C ATOM 0 HA ILE A 33 -5.863 -7.971 -13.443 1.00 1.61 H new ATOM 0 HB ILE A 33 -5.163 -5.246 -13.917 1.00 2.01 H new ATOM 0 HG12 ILE A 33 -3.634 -7.174 -15.724 1.00 2.55 H new ATOM 0 HG13 ILE A 33 -4.690 -5.890 -16.278 1.00 2.55 H new ATOM 0 HG21 ILE A 33 -2.973 -6.113 -12.994 1.00 3.46 H new ATOM 0 HG22 ILE A 33 -4.356 -6.786 -12.098 1.00 3.46 H new ATOM 0 HG23 ILE A 33 -3.517 -7.776 -13.316 1.00 3.46 H new ATOM 0 HD11 ILE A 33 -2.322 -5.150 -16.308 1.00 3.54 H new ATOM 0 HD12 ILE A 33 -3.256 -4.197 -15.131 1.00 3.54 H new ATOM 0 HD13 ILE A 33 -2.184 -5.502 -14.569 1.00 3.54 H new ATOM 515 N HIS A 34 -7.703 -6.375 -12.672 1.00 1.63 N ATOM 516 CA HIS A 34 -8.964 -5.653 -12.299 1.00 1.94 C ATOM 517 C HIS A 34 -8.737 -4.854 -11.012 1.00 1.61 C ATOM 518 O HIS A 34 -9.130 -3.706 -10.910 1.00 2.06 O ATOM 519 CB HIS A 34 -10.124 -6.653 -12.080 1.00 2.47 C ATOM 520 CG HIS A 34 -9.600 -7.999 -11.640 1.00 2.64 C ATOM 521 ND1 HIS A 34 -9.179 -8.242 -10.343 1.00 2.82 N ATOM 522 CD2 HIS A 34 -9.390 -9.170 -12.327 1.00 3.60 C ATOM 523 CE1 HIS A 34 -8.733 -9.509 -10.292 1.00 3.34 C ATOM 524 NE2 HIS A 34 -8.842 -10.122 -11.474 1.00 3.79 N ATOM 0 H HIS A 34 -7.206 -6.801 -11.890 1.00 1.63 H new ATOM 0 HA HIS A 34 -9.230 -4.979 -13.114 1.00 1.94 H new ATOM 0 HB2 HIS A 34 -10.809 -6.262 -11.328 1.00 2.47 H new ATOM 0 HB3 HIS A 34 -10.693 -6.764 -13.003 1.00 2.47 H new ATOM 0 HD2 HIS A 34 -9.616 -9.327 -13.371 1.00 3.60 H new ATOM 0 HE1 HIS A 34 -8.335 -9.975 -9.403 1.00 3.34 H new ATOM 0 HE2 HIS A 34 -8.580 -11.081 -11.702 1.00 3.79 H new ATOM 532 N LYS A 35 -8.101 -5.448 -10.035 1.00 1.21 N ATOM 533 CA LYS A 35 -7.837 -4.728 -8.754 1.00 1.12 C ATOM 534 C LYS A 35 -6.335 -4.468 -8.627 1.00 0.88 C ATOM 535 O LYS A 35 -5.792 -4.414 -7.541 1.00 0.98 O ATOM 536 CB LYS A 35 -8.308 -5.585 -7.577 1.00 1.31 C ATOM 537 CG LYS A 35 -9.839 -5.603 -7.537 1.00 2.48 C ATOM 538 CD LYS A 35 -10.322 -6.979 -7.074 1.00 2.76 C ATOM 539 CE LYS A 35 -10.187 -7.084 -5.554 1.00 2.84 C ATOM 540 NZ LYS A 35 -10.534 -8.466 -5.118 1.00 3.21 N ATOM 0 H LYS A 35 -7.752 -6.406 -10.070 1.00 1.21 H new ATOM 0 HA LYS A 35 -8.377 -3.781 -8.748 1.00 1.12 H new ATOM 0 HB2 LYS A 35 -7.924 -6.600 -7.677 1.00 1.31 H new ATOM 0 HB3 LYS A 35 -7.914 -5.186 -6.642 1.00 1.31 H new ATOM 0 HG2 LYS A 35 -10.205 -4.831 -6.860 1.00 2.48 H new ATOM 0 HG3 LYS A 35 -10.242 -5.378 -8.525 1.00 2.48 H new ATOM 0 HD2 LYS A 35 -11.361 -7.129 -7.368 1.00 2.76 H new ATOM 0 HD3 LYS A 35 -9.737 -7.762 -7.556 1.00 2.76 H new ATOM 0 HE2 LYS A 35 -9.169 -6.841 -5.251 1.00 2.84 H new ATOM 0 HE3 LYS A 35 -10.845 -6.362 -5.069 1.00 2.84 H new ATOM 0 HZ1 LYS A 35 -10.442 -8.537 -4.085 1.00 3.21 H new ATOM 0 HZ2 LYS A 35 -11.513 -8.682 -5.394 1.00 3.21 H new ATOM 0 HZ3 LYS A 35 -9.889 -9.145 -5.570 1.00 3.21 H new ATOM 554 N TYR A 36 -5.664 -4.313 -9.739 1.00 0.83 N ATOM 555 CA TYR A 36 -4.197 -4.063 -9.717 1.00 0.73 C ATOM 556 C TYR A 36 -3.945 -2.556 -9.541 1.00 0.69 C ATOM 557 O TYR A 36 -2.928 -2.154 -9.008 1.00 0.73 O ATOM 558 CB TYR A 36 -3.606 -4.623 -11.029 1.00 0.74 C ATOM 559 CG TYR A 36 -2.324 -3.921 -11.444 1.00 0.90 C ATOM 560 CD1 TYR A 36 -1.287 -3.750 -10.523 1.00 1.97 C ATOM 561 CD2 TYR A 36 -2.186 -3.444 -12.752 1.00 1.91 C ATOM 562 CE1 TYR A 36 -0.108 -3.102 -10.909 1.00 2.12 C ATOM 563 CE2 TYR A 36 -1.009 -2.794 -13.138 1.00 2.11 C ATOM 564 CZ TYR A 36 0.031 -2.622 -12.217 1.00 1.50 C ATOM 565 OH TYR A 36 1.193 -1.982 -12.597 1.00 1.84 O ATOM 0 H TYR A 36 -6.078 -4.350 -10.671 1.00 0.83 H new ATOM 0 HA TYR A 36 -3.708 -4.563 -8.881 1.00 0.73 H new ATOM 0 HB2 TYR A 36 -3.409 -5.688 -10.908 1.00 0.74 H new ATOM 0 HB3 TYR A 36 -4.343 -4.524 -11.826 1.00 0.74 H new ATOM 0 HD1 TYR A 36 -1.395 -4.118 -9.513 1.00 1.97 H new ATOM 0 HD2 TYR A 36 -2.988 -3.578 -13.463 1.00 1.91 H new ATOM 0 HE1 TYR A 36 0.695 -2.972 -10.198 1.00 2.12 H new ATOM 0 HE2 TYR A 36 -0.903 -2.425 -14.147 1.00 2.11 H new ATOM 0 HH TYR A 36 1.126 -1.713 -13.537 1.00 1.84 H new ATOM 575 N ASN A 37 -4.866 -1.731 -9.965 1.00 0.70 N ATOM 576 CA ASN A 37 -4.684 -0.259 -9.798 1.00 0.73 C ATOM 577 C ASN A 37 -4.647 0.084 -8.299 1.00 0.59 C ATOM 578 O ASN A 37 -4.207 1.150 -7.913 1.00 0.60 O ATOM 579 CB ASN A 37 -5.850 0.477 -10.460 1.00 0.91 C ATOM 580 CG ASN A 37 -7.173 -0.064 -9.913 1.00 2.86 C ATOM 581 OD1 ASN A 37 -7.359 -0.149 -8.716 1.00 4.32 O ATOM 582 ND2 ASN A 37 -8.106 -0.436 -10.747 1.00 3.74 N ATOM 0 H ASN A 37 -5.735 -2.012 -10.419 1.00 0.70 H new ATOM 0 HA ASN A 37 -3.748 0.048 -10.266 1.00 0.73 H new ATOM 0 HB2 ASN A 37 -5.775 1.547 -10.267 1.00 0.91 H new ATOM 0 HB3 ASN A 37 -5.810 0.345 -11.541 1.00 0.91 H new ATOM 0 HD21 ASN A 37 -8.991 -0.798 -10.393 1.00 3.74 H new ATOM 0 HD22 ASN A 37 -7.949 -0.364 -11.752 1.00 3.74 H new ATOM 589 N ALA A 38 -5.113 -0.809 -7.453 1.00 0.56 N ATOM 590 CA ALA A 38 -5.116 -0.538 -5.987 1.00 0.58 C ATOM 591 C ALA A 38 -3.702 -0.684 -5.416 1.00 0.50 C ATOM 592 O ALA A 38 -3.363 -0.059 -4.432 1.00 0.70 O ATOM 593 CB ALA A 38 -6.038 -1.543 -5.294 1.00 0.71 C ATOM 0 H ALA A 38 -5.492 -1.717 -7.722 1.00 0.56 H new ATOM 0 HA ALA A 38 -5.467 0.479 -5.815 1.00 0.58 H new ATOM 0 HB1 ALA A 38 -6.045 -1.351 -4.221 1.00 0.71 H new ATOM 0 HB2 ALA A 38 -7.049 -1.441 -5.688 1.00 0.71 H new ATOM 0 HB3 ALA A 38 -5.678 -2.555 -5.479 1.00 0.71 H new ATOM 599 N TYR A 39 -2.886 -1.516 -6.011 1.00 0.51 N ATOM 600 CA TYR A 39 -1.495 -1.711 -5.484 1.00 0.69 C ATOM 601 C TYR A 39 -0.562 -0.692 -6.130 1.00 0.63 C ATOM 602 O TYR A 39 0.353 -0.191 -5.507 1.00 0.63 O ATOM 603 CB TYR A 39 -0.975 -3.121 -5.808 1.00 0.93 C ATOM 604 CG TYR A 39 -2.094 -4.130 -5.736 1.00 0.87 C ATOM 605 CD1 TYR A 39 -2.862 -4.241 -4.575 1.00 1.44 C ATOM 606 CD2 TYR A 39 -2.367 -4.942 -6.837 1.00 1.94 C ATOM 607 CE1 TYR A 39 -3.906 -5.167 -4.516 1.00 1.50 C ATOM 608 CE2 TYR A 39 -3.407 -5.869 -6.782 1.00 1.89 C ATOM 609 CZ TYR A 39 -4.181 -5.984 -5.621 1.00 0.86 C ATOM 610 OH TYR A 39 -5.212 -6.900 -5.563 1.00 0.89 O ATOM 0 H TYR A 39 -3.119 -2.068 -6.836 1.00 0.51 H new ATOM 0 HA TYR A 39 -1.520 -1.580 -4.402 1.00 0.69 H new ATOM 0 HB2 TYR A 39 -0.533 -3.131 -6.804 1.00 0.93 H new ATOM 0 HB3 TYR A 39 -0.187 -3.394 -5.106 1.00 0.93 H new ATOM 0 HD1 TYR A 39 -2.649 -3.612 -3.724 1.00 1.44 H new ATOM 0 HD2 TYR A 39 -1.772 -4.852 -7.734 1.00 1.94 H new ATOM 0 HE1 TYR A 39 -4.501 -5.253 -3.619 1.00 1.50 H new ATOM 0 HE2 TYR A 39 -3.615 -6.498 -7.635 1.00 1.89 H new ATOM 0 HH TYR A 39 -5.268 -7.384 -6.413 1.00 0.89 H new ATOM 620 N ARG A 40 -0.784 -0.397 -7.379 1.00 0.67 N ATOM 621 CA ARG A 40 0.085 0.579 -8.088 1.00 0.68 C ATOM 622 C ARG A 40 -0.211 1.992 -7.580 1.00 0.64 C ATOM 623 O ARG A 40 0.657 2.844 -7.551 1.00 0.68 O ATOM 624 CB ARG A 40 -0.195 0.492 -9.587 1.00 0.78 C ATOM 625 CG ARG A 40 0.818 1.351 -10.350 1.00 0.87 C ATOM 626 CD ARG A 40 2.204 0.697 -10.292 1.00 1.13 C ATOM 627 NE ARG A 40 3.245 1.737 -9.979 1.00 2.04 N ATOM 628 CZ ARG A 40 3.371 2.843 -10.685 1.00 2.36 C ATOM 629 NH1 ARG A 40 2.728 3.012 -11.815 1.00 2.73 N ATOM 630 NH2 ARG A 40 4.199 3.766 -10.280 1.00 3.70 N ATOM 0 H ARG A 40 -1.536 -0.793 -7.943 1.00 0.67 H new ATOM 0 HA ARG A 40 1.134 0.350 -7.900 1.00 0.68 H new ATOM 0 HB2 ARG A 40 -0.132 -0.544 -9.919 1.00 0.78 H new ATOM 0 HB3 ARG A 40 -1.208 0.833 -9.798 1.00 0.78 H new ATOM 0 HG2 ARG A 40 0.503 1.465 -11.387 1.00 0.87 H new ATOM 0 HG3 ARG A 40 0.859 2.351 -9.917 1.00 0.87 H new ATOM 0 HD2 ARG A 40 2.216 -0.084 -9.531 1.00 1.13 H new ATOM 0 HD3 ARG A 40 2.430 0.218 -11.244 1.00 1.13 H new ATOM 0 HE ARG A 40 3.876 1.581 -9.193 1.00 2.04 H new ATOM 0 HH11 ARG A 40 2.113 2.278 -12.167 1.00 2.73 H new ATOM 0 HH12 ARG A 40 2.843 3.877 -12.343 1.00 2.73 H new ATOM 0 HH21 ARG A 40 4.740 3.627 -9.426 1.00 3.70 H new ATOM 0 HH22 ARG A 40 4.306 4.627 -10.817 1.00 3.70 H new ATOM 644 N LYS A 41 -1.431 2.242 -7.176 1.00 0.68 N ATOM 645 CA LYS A 41 -1.794 3.597 -6.665 1.00 0.69 C ATOM 646 C LYS A 41 -1.545 3.661 -5.156 1.00 0.65 C ATOM 647 O LYS A 41 -1.062 4.652 -4.641 1.00 0.65 O ATOM 648 CB LYS A 41 -3.272 3.868 -6.950 1.00 0.76 C ATOM 649 CG LYS A 41 -3.528 5.376 -6.938 1.00 1.41 C ATOM 650 CD LYS A 41 -4.600 5.722 -7.973 1.00 1.49 C ATOM 651 CE LYS A 41 -3.998 5.649 -9.377 1.00 2.46 C ATOM 652 NZ LYS A 41 -5.053 5.249 -10.350 1.00 3.22 N ATOM 0 H LYS A 41 -2.193 1.564 -7.178 1.00 0.68 H new ATOM 0 HA LYS A 41 -1.182 4.349 -7.164 1.00 0.69 H new ATOM 0 HB2 LYS A 41 -3.549 3.449 -7.918 1.00 0.76 H new ATOM 0 HB3 LYS A 41 -3.893 3.377 -6.201 1.00 0.76 H new ATOM 0 HG2 LYS A 41 -3.850 5.693 -5.946 1.00 1.41 H new ATOM 0 HG3 LYS A 41 -2.606 5.913 -7.160 1.00 1.41 H new ATOM 0 HD2 LYS A 41 -5.438 5.030 -7.889 1.00 1.49 H new ATOM 0 HD3 LYS A 41 -4.992 6.722 -7.786 1.00 1.49 H new ATOM 0 HE2 LYS A 41 -3.579 6.616 -9.655 1.00 2.46 H new ATOM 0 HE3 LYS A 41 -3.179 4.930 -9.396 1.00 2.46 H new ATOM 0 HZ1 LYS A 41 -4.644 5.199 -11.305 1.00 3.22 H new ATOM 0 HZ2 LYS A 41 -5.432 4.317 -10.087 1.00 3.22 H new ATOM 0 HZ3 LYS A 41 -5.820 5.951 -10.338 1.00 3.22 H new ATOM 666 N ALA A 42 -1.875 2.613 -4.444 1.00 0.67 N ATOM 667 CA ALA A 42 -1.665 2.607 -2.965 1.00 0.71 C ATOM 668 C ALA A 42 -0.171 2.668 -2.657 1.00 0.72 C ATOM 669 O ALA A 42 0.238 3.196 -1.644 1.00 0.98 O ATOM 670 CB ALA A 42 -2.250 1.327 -2.364 1.00 0.76 C ATOM 0 H ALA A 42 -2.282 1.759 -4.825 1.00 0.67 H new ATOM 0 HA ALA A 42 -2.164 3.474 -2.532 1.00 0.71 H new ATOM 0 HB1 ALA A 42 -2.094 1.327 -1.285 1.00 0.76 H new ATOM 0 HB2 ALA A 42 -3.318 1.280 -2.576 1.00 0.76 H new ATOM 0 HB3 ALA A 42 -1.755 0.460 -2.802 1.00 0.76 H new ATOM 676 N ALA A 43 0.642 2.130 -3.520 1.00 0.60 N ATOM 677 CA ALA A 43 2.111 2.146 -3.278 1.00 0.65 C ATOM 678 C ALA A 43 2.694 3.507 -3.659 1.00 0.64 C ATOM 679 O ALA A 43 3.509 4.062 -2.947 1.00 0.73 O ATOM 680 CB ALA A 43 2.758 1.060 -4.126 1.00 0.72 C ATOM 0 H ALA A 43 0.352 1.678 -4.387 1.00 0.60 H new ATOM 0 HA ALA A 43 2.308 1.965 -2.221 1.00 0.65 H new ATOM 0 HB1 ALA A 43 3.835 1.061 -3.958 1.00 0.72 H new ATOM 0 HB2 ALA A 43 2.348 0.089 -3.848 1.00 0.72 H new ATOM 0 HB3 ALA A 43 2.555 1.252 -5.180 1.00 0.72 H new ATOM 686 N SER A 44 2.290 4.043 -4.781 1.00 0.79 N ATOM 687 CA SER A 44 2.826 5.364 -5.223 1.00 0.84 C ATOM 688 C SER A 44 2.416 6.470 -4.241 1.00 0.66 C ATOM 689 O SER A 44 3.000 7.538 -4.233 1.00 0.58 O ATOM 690 CB SER A 44 2.275 5.694 -6.611 1.00 1.13 C ATOM 691 OG SER A 44 2.643 7.022 -6.958 1.00 1.61 O ATOM 0 H SER A 44 1.609 3.621 -5.412 1.00 0.79 H new ATOM 0 HA SER A 44 3.914 5.307 -5.254 1.00 0.84 H new ATOM 0 HB2 SER A 44 2.667 4.992 -7.347 1.00 1.13 H new ATOM 0 HB3 SER A 44 1.190 5.591 -6.618 1.00 1.13 H new ATOM 0 HG SER A 44 2.293 7.237 -7.848 1.00 1.61 H new ATOM 697 N VAL A 45 1.413 6.238 -3.426 1.00 0.73 N ATOM 698 CA VAL A 45 0.969 7.295 -2.467 1.00 0.69 C ATOM 699 C VAL A 45 1.714 7.165 -1.131 1.00 0.44 C ATOM 700 O VAL A 45 1.979 8.160 -0.479 1.00 0.67 O ATOM 701 CB VAL A 45 -0.550 7.184 -2.242 1.00 0.94 C ATOM 702 CG1 VAL A 45 -0.891 5.801 -1.685 1.00 0.94 C ATOM 703 CG2 VAL A 45 -1.026 8.269 -1.256 1.00 0.99 C ATOM 0 H VAL A 45 0.886 5.366 -3.385 1.00 0.73 H new ATOM 0 HA VAL A 45 1.200 8.272 -2.891 1.00 0.69 H new ATOM 0 HB VAL A 45 -1.056 7.327 -3.197 1.00 0.94 H new ATOM 0 HG11 VAL A 45 -1.967 5.727 -1.527 1.00 0.94 H new ATOM 0 HG12 VAL A 45 -0.575 5.035 -2.393 1.00 0.94 H new ATOM 0 HG13 VAL A 45 -0.375 5.653 -0.737 1.00 0.94 H new ATOM 0 HG21 VAL A 45 -2.102 8.178 -1.107 1.00 0.99 H new ATOM 0 HG22 VAL A 45 -0.515 8.143 -0.301 1.00 0.99 H new ATOM 0 HG23 VAL A 45 -0.798 9.255 -1.662 1.00 0.99 H new ATOM 713 N ILE A 46 2.035 5.967 -0.698 1.00 0.39 N ATOM 714 CA ILE A 46 2.736 5.832 0.614 1.00 0.53 C ATOM 715 C ILE A 46 4.230 6.128 0.467 1.00 0.54 C ATOM 716 O ILE A 46 4.798 6.893 1.223 1.00 0.86 O ATOM 717 CB ILE A 46 2.583 4.420 1.182 1.00 0.90 C ATOM 718 CG1 ILE A 46 1.097 4.037 1.242 1.00 0.79 C ATOM 719 CG2 ILE A 46 3.203 4.375 2.594 1.00 2.06 C ATOM 720 CD1 ILE A 46 0.350 4.950 2.214 1.00 1.75 C ATOM 0 H ILE A 46 1.845 5.093 -1.188 1.00 0.39 H new ATOM 0 HA ILE A 46 2.278 6.551 1.293 1.00 0.53 H new ATOM 0 HB ILE A 46 3.098 3.707 0.538 1.00 0.90 H new ATOM 0 HG12 ILE A 46 0.655 4.113 0.249 1.00 0.79 H new ATOM 0 HG13 ILE A 46 0.995 2.999 1.557 1.00 0.79 H new ATOM 0 HG21 ILE A 46 3.098 3.371 3.006 1.00 2.06 H new ATOM 0 HG22 ILE A 46 4.260 4.634 2.536 1.00 2.06 H new ATOM 0 HG23 ILE A 46 2.690 5.088 3.240 1.00 2.06 H new ATOM 0 HD11 ILE A 46 -0.702 4.666 2.245 1.00 1.75 H new ATOM 0 HD12 ILE A 46 0.782 4.852 3.210 1.00 1.75 H new ATOM 0 HD13 ILE A 46 0.436 5.984 1.881 1.00 1.75 H new ATOM 732 N ALA A 47 4.881 5.498 -0.473 1.00 0.50 N ATOM 733 CA ALA A 47 6.352 5.707 -0.648 1.00 0.53 C ATOM 734 C ALA A 47 6.679 7.203 -0.766 1.00 0.47 C ATOM 735 O ALA A 47 7.778 7.628 -0.460 1.00 0.70 O ATOM 736 CB ALA A 47 6.816 4.960 -1.893 1.00 0.69 C ATOM 0 H ALA A 47 4.458 4.844 -1.131 1.00 0.50 H new ATOM 0 HA ALA A 47 6.876 5.320 0.226 1.00 0.53 H new ATOM 0 HB1 ALA A 47 7.888 5.107 -2.028 1.00 0.69 H new ATOM 0 HB2 ALA A 47 6.608 3.896 -1.778 1.00 0.69 H new ATOM 0 HB3 ALA A 47 6.285 5.341 -2.765 1.00 0.69 H new ATOM 742 N LYS A 48 5.731 8.002 -1.190 1.00 0.50 N ATOM 743 CA LYS A 48 5.983 9.469 -1.304 1.00 0.68 C ATOM 744 C LYS A 48 5.840 10.099 0.083 1.00 0.79 C ATOM 745 O LYS A 48 6.591 10.976 0.461 1.00 1.04 O ATOM 746 CB LYS A 48 4.961 10.092 -2.259 1.00 0.85 C ATOM 747 CG LYS A 48 5.516 11.404 -2.817 1.00 1.49 C ATOM 748 CD LYS A 48 4.399 12.174 -3.525 1.00 2.03 C ATOM 749 CE LYS A 48 3.539 12.896 -2.487 1.00 3.65 C ATOM 750 NZ LYS A 48 2.127 12.948 -2.960 1.00 4.93 N ATOM 0 H LYS A 48 4.795 7.701 -1.461 1.00 0.50 H new ATOM 0 HA LYS A 48 6.986 9.646 -1.692 1.00 0.68 H new ATOM 0 HB2 LYS A 48 4.741 9.402 -3.074 1.00 0.85 H new ATOM 0 HB3 LYS A 48 4.023 10.275 -1.735 1.00 0.85 H new ATOM 0 HG2 LYS A 48 5.932 12.007 -2.010 1.00 1.49 H new ATOM 0 HG3 LYS A 48 6.329 11.200 -3.514 1.00 1.49 H new ATOM 0 HD2 LYS A 48 4.825 12.894 -4.224 1.00 2.03 H new ATOM 0 HD3 LYS A 48 3.784 11.489 -4.109 1.00 2.03 H new ATOM 0 HE2 LYS A 48 3.594 12.378 -1.530 1.00 3.65 H new ATOM 0 HE3 LYS A 48 3.917 13.906 -2.325 1.00 3.65 H new ATOM 0 HZ1 LYS A 48 1.542 13.439 -2.254 1.00 4.93 H new ATOM 0 HZ2 LYS A 48 2.082 13.461 -3.864 1.00 4.93 H new ATOM 0 HZ3 LYS A 48 1.770 11.980 -3.093 1.00 4.93 H new ATOM 764 N TYR A 49 4.876 9.644 0.840 1.00 0.81 N ATOM 765 CA TYR A 49 4.657 10.186 2.209 1.00 1.13 C ATOM 766 C TYR A 49 5.497 9.362 3.235 1.00 0.95 C ATOM 767 O TYR A 49 6.007 8.314 2.893 1.00 1.02 O ATOM 768 CB TYR A 49 3.119 10.232 2.456 1.00 2.05 C ATOM 769 CG TYR A 49 2.628 9.328 3.565 1.00 0.92 C ATOM 770 CD1 TYR A 49 2.707 7.952 3.416 1.00 2.16 C ATOM 771 CD2 TYR A 49 2.051 9.872 4.713 1.00 1.66 C ATOM 772 CE1 TYR A 49 2.222 7.109 4.417 1.00 3.19 C ATOM 773 CE2 TYR A 49 1.557 9.040 5.713 1.00 1.26 C ATOM 774 CZ TYR A 49 1.643 7.652 5.569 1.00 2.26 C ATOM 775 OH TYR A 49 1.157 6.821 6.557 1.00 3.49 O ATOM 0 H TYR A 49 4.224 8.910 0.562 1.00 0.81 H new ATOM 0 HA TYR A 49 5.015 11.208 2.332 1.00 1.13 H new ATOM 0 HB2 TYR A 49 2.833 11.258 2.689 1.00 2.05 H new ATOM 0 HB3 TYR A 49 2.608 9.961 1.532 1.00 2.05 H new ATOM 0 HD1 TYR A 49 3.145 7.531 2.523 1.00 2.16 H new ATOM 0 HD2 TYR A 49 1.987 10.944 4.826 1.00 1.66 H new ATOM 0 HE1 TYR A 49 2.294 6.038 4.302 1.00 3.19 H new ATOM 0 HE2 TYR A 49 1.108 9.465 6.598 1.00 1.26 H new ATOM 0 HH TYR A 49 1.086 7.319 7.398 1.00 3.49 H new ATOM 785 N PRO A 50 5.682 9.900 4.437 1.00 1.04 N ATOM 786 CA PRO A 50 6.533 9.279 5.488 1.00 1.13 C ATOM 787 C PRO A 50 6.374 7.757 5.648 1.00 1.20 C ATOM 788 O PRO A 50 7.260 7.121 6.182 1.00 1.32 O ATOM 789 CB PRO A 50 6.141 10.004 6.782 1.00 1.35 C ATOM 790 CG PRO A 50 5.295 11.238 6.384 1.00 1.32 C ATOM 791 CD PRO A 50 5.048 11.166 4.870 1.00 1.31 C ATOM 0 HA PRO A 50 7.583 9.391 5.216 1.00 1.13 H new ATOM 0 HB2 PRO A 50 5.571 9.343 7.435 1.00 1.35 H new ATOM 0 HB3 PRO A 50 7.029 10.310 7.335 1.00 1.35 H new ATOM 0 HG2 PRO A 50 4.349 11.244 6.926 1.00 1.32 H new ATOM 0 HG3 PRO A 50 5.817 12.159 6.643 1.00 1.32 H new ATOM 0 HD2 PRO A 50 3.982 11.171 4.644 1.00 1.31 H new ATOM 0 HD3 PRO A 50 5.487 12.022 4.358 1.00 1.31 H new ATOM 799 N HIS A 51 5.275 7.171 5.226 1.00 1.23 N ATOM 800 CA HIS A 51 5.065 5.685 5.376 1.00 1.38 C ATOM 801 C HIS A 51 5.481 5.216 6.785 1.00 1.08 C ATOM 802 O HIS A 51 5.607 6.018 7.692 1.00 1.68 O ATOM 803 CB HIS A 51 5.843 4.921 4.284 1.00 1.89 C ATOM 804 CG HIS A 51 7.331 5.070 4.465 1.00 1.48 C ATOM 805 ND1 HIS A 51 8.062 4.245 5.306 1.00 2.38 N ATOM 806 CD2 HIS A 51 8.238 5.940 3.913 1.00 2.42 C ATOM 807 CE1 HIS A 51 9.348 4.634 5.237 1.00 2.94 C ATOM 808 NE2 HIS A 51 9.511 5.664 4.402 1.00 2.91 N ATOM 0 H HIS A 51 4.502 7.663 4.778 1.00 1.23 H new ATOM 0 HA HIS A 51 4.004 5.469 5.252 1.00 1.38 H new ATOM 0 HB2 HIS A 51 5.575 3.865 4.315 1.00 1.89 H new ATOM 0 HB3 HIS A 51 5.555 5.294 3.301 1.00 1.89 H new ATOM 0 HD2 HIS A 51 8.000 6.721 3.206 1.00 2.42 H new ATOM 0 HE1 HIS A 51 10.151 4.170 5.790 1.00 2.94 H new ATOM 0 HE2 HIS A 51 10.381 6.144 4.172 1.00 2.91 H new ATOM 816 N LYS A 52 5.697 3.934 6.973 1.00 0.87 N ATOM 817 CA LYS A 52 6.105 3.406 8.318 1.00 1.03 C ATOM 818 C LYS A 52 5.201 3.978 9.427 1.00 1.12 C ATOM 819 O LYS A 52 5.571 4.908 10.117 1.00 2.01 O ATOM 820 CB LYS A 52 7.562 3.798 8.592 1.00 1.53 C ATOM 821 CG LYS A 52 8.033 3.192 9.924 1.00 1.93 C ATOM 822 CD LYS A 52 8.565 4.299 10.840 1.00 2.43 C ATOM 823 CE LYS A 52 8.509 3.830 12.295 1.00 3.04 C ATOM 824 NZ LYS A 52 7.105 3.909 12.789 1.00 4.01 N ATOM 0 H LYS A 52 5.607 3.224 6.246 1.00 0.87 H new ATOM 0 HA LYS A 52 6.003 2.321 8.315 1.00 1.03 H new ATOM 0 HB2 LYS A 52 8.199 3.449 7.780 1.00 1.53 H new ATOM 0 HB3 LYS A 52 7.654 4.884 8.625 1.00 1.53 H new ATOM 0 HG2 LYS A 52 7.207 2.672 10.409 1.00 1.93 H new ATOM 0 HG3 LYS A 52 8.813 2.452 9.742 1.00 1.93 H new ATOM 0 HD2 LYS A 52 9.590 4.550 10.567 1.00 2.43 H new ATOM 0 HD3 LYS A 52 7.971 5.205 10.716 1.00 2.43 H new ATOM 0 HE2 LYS A 52 8.876 2.807 12.373 1.00 3.04 H new ATOM 0 HE3 LYS A 52 9.159 4.450 12.913 1.00 3.04 H new ATOM 0 HZ1 LYS A 52 7.050 4.593 13.570 1.00 4.01 H new ATOM 0 HZ2 LYS A 52 6.481 4.216 12.015 1.00 4.01 H new ATOM 0 HZ3 LYS A 52 6.803 2.973 13.127 1.00 4.01 H new ATOM 838 N ILE A 53 4.021 3.433 9.591 1.00 1.17 N ATOM 839 CA ILE A 53 3.093 3.949 10.644 1.00 1.49 C ATOM 840 C ILE A 53 2.755 2.835 11.638 1.00 1.66 C ATOM 841 O ILE A 53 3.090 1.684 11.433 1.00 1.90 O ATOM 842 CB ILE A 53 1.806 4.449 9.983 1.00 1.55 C ATOM 843 CG1 ILE A 53 1.190 3.323 9.145 1.00 1.80 C ATOM 844 CG2 ILE A 53 2.128 5.638 9.077 1.00 1.81 C ATOM 845 CD1 ILE A 53 -0.167 3.772 8.600 1.00 2.11 C ATOM 0 H ILE A 53 3.660 2.653 9.041 1.00 1.17 H new ATOM 0 HA ILE A 53 3.577 4.767 11.178 1.00 1.49 H new ATOM 0 HB ILE A 53 1.099 4.758 10.753 1.00 1.55 H new ATOM 0 HG12 ILE A 53 1.856 3.063 8.322 1.00 1.80 H new ATOM 0 HG13 ILE A 53 1.070 2.427 9.754 1.00 1.80 H new ATOM 0 HG21 ILE A 53 1.212 5.995 8.606 1.00 1.81 H new ATOM 0 HG22 ILE A 53 2.567 6.440 9.671 1.00 1.81 H new ATOM 0 HG23 ILE A 53 2.835 5.328 8.307 1.00 1.81 H new ATOM 0 HD11 ILE A 53 -0.603 2.970 8.004 1.00 2.11 H new ATOM 0 HD12 ILE A 53 -0.832 4.010 9.430 1.00 2.11 H new ATOM 0 HD13 ILE A 53 -0.034 4.656 7.976 1.00 2.11 H new ATOM 857 N LYS A 54 2.086 3.176 12.711 1.00 1.84 N ATOM 858 CA LYS A 54 1.710 2.151 13.728 1.00 2.15 C ATOM 859 C LYS A 54 0.336 1.572 13.379 1.00 2.32 C ATOM 860 O LYS A 54 0.215 0.426 12.989 1.00 3.02 O ATOM 861 CB LYS A 54 1.651 2.800 15.113 1.00 2.55 C ATOM 862 CG LYS A 54 3.069 2.989 15.652 1.00 2.97 C ATOM 863 CD LYS A 54 3.621 1.642 16.122 1.00 4.48 C ATOM 864 CE LYS A 54 5.131 1.596 15.881 1.00 5.60 C ATOM 865 NZ LYS A 54 5.829 2.352 16.960 1.00 5.73 N ATOM 0 H LYS A 54 1.783 4.126 12.926 1.00 1.84 H new ATOM 0 HA LYS A 54 2.454 1.354 13.733 1.00 2.15 H new ATOM 0 HB2 LYS A 54 1.143 3.762 15.053 1.00 2.55 H new ATOM 0 HB3 LYS A 54 1.073 2.176 15.794 1.00 2.55 H new ATOM 0 HG2 LYS A 54 3.711 3.406 14.877 1.00 2.97 H new ATOM 0 HG3 LYS A 54 3.063 3.700 16.478 1.00 2.97 H new ATOM 0 HD2 LYS A 54 3.407 1.499 17.181 1.00 4.48 H new ATOM 0 HD3 LYS A 54 3.132 0.829 15.585 1.00 4.48 H new ATOM 0 HE2 LYS A 54 5.476 0.562 15.865 1.00 5.60 H new ATOM 0 HE3 LYS A 54 5.368 2.027 14.908 1.00 5.60 H new ATOM 0 HZ1 LYS A 54 6.856 2.321 16.797 1.00 5.73 H new ATOM 0 HZ2 LYS A 54 5.507 3.341 16.955 1.00 5.73 H new ATOM 0 HZ3 LYS A 54 5.612 1.922 17.882 1.00 5.73 H new ATOM 879 N SER A 55 -0.699 2.363 13.520 1.00 2.16 N ATOM 880 CA SER A 55 -2.073 1.874 13.200 1.00 2.38 C ATOM 881 C SER A 55 -2.285 1.905 11.684 1.00 1.95 C ATOM 882 O SER A 55 -1.344 2.012 10.920 1.00 2.48 O ATOM 883 CB SER A 55 -3.103 2.776 13.882 1.00 2.79 C ATOM 884 OG SER A 55 -2.632 3.134 15.174 1.00 3.42 O ATOM 0 H SER A 55 -0.650 3.329 13.844 1.00 2.16 H new ATOM 0 HA SER A 55 -2.191 0.852 13.560 1.00 2.38 H new ATOM 0 HB2 SER A 55 -3.273 3.671 13.283 1.00 2.79 H new ATOM 0 HB3 SER A 55 -4.060 2.260 13.961 1.00 2.79 H new ATOM 0 HG SER A 55 -3.289 3.714 15.613 1.00 3.42 H new ATOM 890 N GLY A 56 -3.516 1.809 11.243 1.00 1.85 N ATOM 891 CA GLY A 56 -3.796 1.830 9.776 1.00 1.63 C ATOM 892 C GLY A 56 -4.762 2.974 9.451 1.00 1.34 C ATOM 893 O GLY A 56 -5.558 2.880 8.535 1.00 1.47 O ATOM 0 H GLY A 56 -4.339 1.717 11.838 1.00 1.85 H new ATOM 0 HA2 GLY A 56 -2.867 1.957 9.220 1.00 1.63 H new ATOM 0 HA3 GLY A 56 -4.226 0.878 9.464 1.00 1.63 H new ATOM 897 N ALA A 57 -4.693 4.049 10.193 1.00 1.29 N ATOM 898 CA ALA A 57 -5.602 5.205 9.932 1.00 1.18 C ATOM 899 C ALA A 57 -4.940 6.163 8.938 1.00 0.97 C ATOM 900 O ALA A 57 -5.608 6.848 8.184 1.00 0.98 O ATOM 901 CB ALA A 57 -5.879 5.943 11.243 1.00 1.43 C ATOM 0 H ALA A 57 -4.045 4.176 10.970 1.00 1.29 H new ATOM 0 HA ALA A 57 -6.541 4.840 9.515 1.00 1.18 H new ATOM 0 HB1 ALA A 57 -6.542 6.787 11.052 1.00 1.43 H new ATOM 0 HB2 ALA A 57 -6.352 5.262 11.951 1.00 1.43 H new ATOM 0 HB3 ALA A 57 -4.940 6.307 11.661 1.00 1.43 H new ATOM 907 N GLU A 58 -3.631 6.216 8.934 1.00 0.89 N ATOM 908 CA GLU A 58 -2.919 7.127 7.993 1.00 0.77 C ATOM 909 C GLU A 58 -3.156 6.664 6.554 1.00 0.68 C ATOM 910 O GLU A 58 -3.250 7.464 5.647 1.00 0.66 O ATOM 911 CB GLU A 58 -1.419 7.107 8.297 1.00 0.87 C ATOM 912 CG GLU A 58 -1.143 7.913 9.568 1.00 1.47 C ATOM 913 CD GLU A 58 0.366 8.085 9.748 1.00 2.12 C ATOM 914 OE1 GLU A 58 1.007 8.535 8.812 1.00 3.08 O ATOM 915 OE2 GLU A 58 0.856 7.766 10.818 1.00 2.91 O ATOM 0 H GLU A 58 -3.026 5.666 9.544 1.00 0.89 H new ATOM 0 HA GLU A 58 -3.299 8.141 8.114 1.00 0.77 H new ATOM 0 HB2 GLU A 58 -1.077 6.080 8.424 1.00 0.87 H new ATOM 0 HB3 GLU A 58 -0.862 7.527 7.459 1.00 0.87 H new ATOM 0 HG2 GLU A 58 -1.625 8.888 9.504 1.00 1.47 H new ATOM 0 HG3 GLU A 58 -1.567 7.403 10.433 1.00 1.47 H new ATOM 922 N ALA A 59 -3.255 5.377 6.340 1.00 0.73 N ATOM 923 CA ALA A 59 -3.489 4.854 4.958 1.00 0.75 C ATOM 924 C ALA A 59 -4.773 5.457 4.370 1.00 0.74 C ATOM 925 O ALA A 59 -4.953 5.489 3.167 1.00 0.85 O ATOM 926 CB ALA A 59 -3.625 3.330 5.008 1.00 0.90 C ATOM 0 H ALA A 59 -3.184 4.663 7.065 1.00 0.73 H new ATOM 0 HA ALA A 59 -2.644 5.132 4.328 1.00 0.75 H new ATOM 0 HB1 ALA A 59 -3.796 2.947 4.002 1.00 0.90 H new ATOM 0 HB2 ALA A 59 -2.710 2.896 5.411 1.00 0.90 H new ATOM 0 HB3 ALA A 59 -4.466 3.061 5.646 1.00 0.90 H new ATOM 932 N LYS A 60 -5.669 5.924 5.206 1.00 0.77 N ATOM 933 CA LYS A 60 -6.944 6.510 4.696 1.00 0.92 C ATOM 934 C LYS A 60 -6.793 8.020 4.468 1.00 0.84 C ATOM 935 O LYS A 60 -7.364 8.569 3.544 1.00 1.01 O ATOM 936 CB LYS A 60 -8.058 6.264 5.716 1.00 1.13 C ATOM 937 CG LYS A 60 -9.400 6.162 4.988 1.00 1.86 C ATOM 938 CD LYS A 60 -10.539 6.382 5.985 1.00 2.20 C ATOM 939 CE LYS A 60 -11.811 5.710 5.464 1.00 2.95 C ATOM 940 NZ LYS A 60 -12.907 5.881 6.460 1.00 3.37 N ATOM 0 H LYS A 60 -5.570 5.924 6.221 1.00 0.77 H new ATOM 0 HA LYS A 60 -7.192 6.034 3.747 1.00 0.92 H new ATOM 0 HB2 LYS A 60 -7.862 5.346 6.271 1.00 1.13 H new ATOM 0 HB3 LYS A 60 -8.087 7.076 6.443 1.00 1.13 H new ATOM 0 HG2 LYS A 60 -9.451 6.904 4.192 1.00 1.86 H new ATOM 0 HG3 LYS A 60 -9.498 5.183 4.518 1.00 1.86 H new ATOM 0 HD2 LYS A 60 -10.270 5.970 6.958 1.00 2.20 H new ATOM 0 HD3 LYS A 60 -10.711 7.449 6.127 1.00 2.20 H new ATOM 0 HE2 LYS A 60 -12.101 6.148 4.509 1.00 2.95 H new ATOM 0 HE3 LYS A 60 -11.629 4.650 5.286 1.00 2.95 H new ATOM 0 HZ1 LYS A 60 -13.772 5.424 6.106 1.00 3.37 H new ATOM 0 HZ2 LYS A 60 -12.628 5.444 7.361 1.00 3.37 H new ATOM 0 HZ3 LYS A 60 -13.086 6.895 6.608 1.00 3.37 H new ATOM 954 N LYS A 61 -6.048 8.701 5.309 1.00 0.76 N ATOM 955 CA LYS A 61 -5.889 10.184 5.141 1.00 0.92 C ATOM 956 C LYS A 61 -5.319 10.506 3.746 1.00 0.88 C ATOM 957 O LYS A 61 -5.702 11.476 3.122 1.00 1.07 O ATOM 958 CB LYS A 61 -4.978 10.744 6.264 1.00 1.04 C ATOM 959 CG LYS A 61 -3.484 10.618 5.908 1.00 1.42 C ATOM 960 CD LYS A 61 -2.634 10.777 7.168 1.00 2.19 C ATOM 961 CE LYS A 61 -1.171 10.485 6.830 1.00 3.11 C ATOM 962 NZ LYS A 61 -0.293 11.052 7.892 1.00 4.17 N ATOM 0 H LYS A 61 -5.546 8.298 6.100 1.00 0.76 H new ATOM 0 HA LYS A 61 -6.865 10.663 5.220 1.00 0.92 H new ATOM 0 HB2 LYS A 61 -5.222 11.792 6.441 1.00 1.04 H new ATOM 0 HB3 LYS A 61 -5.176 10.209 7.193 1.00 1.04 H new ATOM 0 HG2 LYS A 61 -3.291 9.649 5.449 1.00 1.42 H new ATOM 0 HG3 LYS A 61 -3.210 11.378 5.176 1.00 1.42 H new ATOM 0 HD2 LYS A 61 -2.733 11.788 7.563 1.00 2.19 H new ATOM 0 HD3 LYS A 61 -2.983 10.096 7.944 1.00 2.19 H new ATOM 0 HE2 LYS A 61 -1.013 9.410 6.749 1.00 3.11 H new ATOM 0 HE3 LYS A 61 -0.917 10.919 5.863 1.00 3.11 H new ATOM 0 HZ1 LYS A 61 0.353 11.750 7.472 1.00 4.17 H new ATOM 0 HZ2 LYS A 61 -0.879 11.514 8.616 1.00 4.17 H new ATOM 0 HZ3 LYS A 61 0.260 10.288 8.330 1.00 4.17 H new ATOM 976 N LEU A 62 -4.402 9.702 3.271 1.00 0.83 N ATOM 977 CA LEU A 62 -3.794 9.959 1.928 1.00 1.01 C ATOM 978 C LEU A 62 -4.898 9.855 0.851 1.00 1.13 C ATOM 979 O LEU A 62 -5.425 8.780 0.641 1.00 1.25 O ATOM 980 CB LEU A 62 -2.697 8.917 1.633 1.00 1.17 C ATOM 981 CG LEU A 62 -1.811 8.692 2.877 1.00 1.03 C ATOM 982 CD1 LEU A 62 -1.874 7.222 3.292 1.00 1.27 C ATOM 983 CD2 LEU A 62 -0.356 9.052 2.567 1.00 1.16 C ATOM 0 H LEU A 62 -4.047 8.877 3.755 1.00 0.83 H new ATOM 0 HA LEU A 62 -3.349 10.954 1.918 1.00 1.01 H new ATOM 0 HB2 LEU A 62 -3.155 7.975 1.331 1.00 1.17 H new ATOM 0 HB3 LEU A 62 -2.082 9.255 0.799 1.00 1.17 H new ATOM 0 HG LEU A 62 -2.178 9.327 3.683 1.00 1.03 H new ATOM 0 HD11 LEU A 62 -1.248 7.065 4.170 1.00 1.27 H new ATOM 0 HD12 LEU A 62 -2.904 6.954 3.528 1.00 1.27 H new ATOM 0 HD13 LEU A 62 -1.515 6.597 2.474 1.00 1.27 H new ATOM 0 HD21 LEU A 62 0.256 8.888 3.454 1.00 1.16 H new ATOM 0 HD22 LEU A 62 0.009 8.425 1.753 1.00 1.16 H new ATOM 0 HD23 LEU A 62 -0.295 10.100 2.273 1.00 1.16 H new ATOM 995 N PRO A 63 -5.239 10.958 0.194 1.00 1.36 N ATOM 996 CA PRO A 63 -6.294 10.935 -0.840 1.00 1.57 C ATOM 997 C PRO A 63 -5.907 9.991 -1.983 1.00 1.72 C ATOM 998 O PRO A 63 -4.741 9.748 -2.234 1.00 2.40 O ATOM 999 CB PRO A 63 -6.390 12.384 -1.345 1.00 1.95 C ATOM 1000 CG PRO A 63 -5.347 13.226 -0.570 1.00 2.08 C ATOM 1001 CD PRO A 63 -4.627 12.291 0.411 1.00 1.66 C ATOM 0 HA PRO A 63 -7.245 10.576 -0.446 1.00 1.57 H new ATOM 0 HB2 PRO A 63 -6.196 12.428 -2.417 1.00 1.95 H new ATOM 0 HB3 PRO A 63 -7.394 12.778 -1.186 1.00 1.95 H new ATOM 0 HG2 PRO A 63 -4.634 13.680 -1.259 1.00 2.08 H new ATOM 0 HG3 PRO A 63 -5.835 14.040 -0.034 1.00 2.08 H new ATOM 0 HD2 PRO A 63 -3.554 12.268 0.219 1.00 1.66 H new ATOM 0 HD3 PRO A 63 -4.759 12.623 1.441 1.00 1.66 H new ATOM 1009 N GLY A 64 -6.883 9.462 -2.678 1.00 2.22 N ATOM 1010 CA GLY A 64 -6.591 8.537 -3.811 1.00 2.52 C ATOM 1011 C GLY A 64 -6.588 7.090 -3.315 1.00 2.29 C ATOM 1012 O GLY A 64 -7.190 6.220 -3.915 1.00 2.58 O ATOM 0 H GLY A 64 -7.874 9.633 -2.507 1.00 2.22 H new ATOM 0 HA2 GLY A 64 -7.339 8.660 -4.594 1.00 2.52 H new ATOM 0 HA3 GLY A 64 -5.624 8.782 -4.252 1.00 2.52 H new ATOM 1016 N VAL A 65 -5.907 6.827 -2.228 1.00 2.00 N ATOM 1017 CA VAL A 65 -5.853 5.432 -1.692 1.00 1.95 C ATOM 1018 C VAL A 65 -6.288 5.435 -0.225 1.00 1.89 C ATOM 1019 O VAL A 65 -5.695 6.102 0.604 1.00 2.54 O ATOM 1020 CB VAL A 65 -4.418 4.893 -1.794 1.00 2.33 C ATOM 1021 CG1 VAL A 65 -4.421 3.379 -1.560 1.00 2.29 C ATOM 1022 CG2 VAL A 65 -3.833 5.193 -3.188 1.00 3.08 C ATOM 0 H VAL A 65 -5.386 7.518 -1.688 1.00 2.00 H new ATOM 0 HA VAL A 65 -6.521 4.796 -2.273 1.00 1.95 H new ATOM 0 HB VAL A 65 -3.804 5.382 -1.038 1.00 2.33 H new ATOM 0 HG11 VAL A 65 -3.402 2.998 -1.633 1.00 2.29 H new ATOM 0 HG12 VAL A 65 -4.819 3.165 -0.568 1.00 2.29 H new ATOM 0 HG13 VAL A 65 -5.044 2.896 -2.313 1.00 2.29 H new ATOM 0 HG21 VAL A 65 -2.816 4.806 -3.247 1.00 3.08 H new ATOM 0 HG22 VAL A 65 -4.448 4.715 -3.951 1.00 3.08 H new ATOM 0 HG23 VAL A 65 -3.821 6.270 -3.353 1.00 3.08 H new ATOM 1032 N GLY A 66 -7.318 4.696 0.100 1.00 1.81 N ATOM 1033 CA GLY A 66 -7.797 4.652 1.514 1.00 2.34 C ATOM 1034 C GLY A 66 -8.982 3.691 1.629 1.00 1.97 C ATOM 1035 O GLY A 66 -9.911 3.927 2.379 1.00 2.98 O ATOM 0 H GLY A 66 -7.848 4.120 -0.554 1.00 1.81 H new ATOM 0 HA2 GLY A 66 -6.990 4.329 2.171 1.00 2.34 H new ATOM 0 HA3 GLY A 66 -8.093 5.650 1.839 1.00 2.34 H new ATOM 1039 N THR A 67 -8.953 2.610 0.893 1.00 1.64 N ATOM 1040 CA THR A 67 -10.072 1.624 0.953 1.00 1.68 C ATOM 1041 C THR A 67 -9.583 0.274 0.424 1.00 1.63 C ATOM 1042 O THR A 67 -9.041 0.192 -0.658 1.00 3.05 O ATOM 1043 CB THR A 67 -11.237 2.115 0.086 1.00 2.45 C ATOM 1044 OG1 THR A 67 -10.724 2.705 -1.099 1.00 3.16 O ATOM 1045 CG2 THR A 67 -12.055 3.149 0.861 1.00 3.45 C ATOM 0 H THR A 67 -8.199 2.367 0.250 1.00 1.64 H new ATOM 0 HA THR A 67 -10.407 1.517 1.985 1.00 1.68 H new ATOM 0 HB THR A 67 -11.878 1.272 -0.174 1.00 2.45 H new ATOM 0 HG1 THR A 67 -10.019 2.135 -1.470 1.00 3.16 H new ATOM 0 HG21 THR A 67 -12.882 3.496 0.242 1.00 3.45 H new ATOM 0 HG22 THR A 67 -12.448 2.695 1.771 1.00 3.45 H new ATOM 0 HG23 THR A 67 -11.419 3.994 1.123 1.00 3.45 H new ATOM 1053 N LYS A 68 -9.778 -0.780 1.186 1.00 1.20 N ATOM 1054 CA LYS A 68 -9.336 -2.156 0.765 1.00 1.02 C ATOM 1055 C LYS A 68 -7.819 -2.301 0.958 1.00 0.86 C ATOM 1056 O LYS A 68 -7.370 -2.928 1.898 1.00 1.08 O ATOM 1057 CB LYS A 68 -9.712 -2.430 -0.707 1.00 1.35 C ATOM 1058 CG LYS A 68 -10.465 -3.766 -0.823 1.00 1.71 C ATOM 1059 CD LYS A 68 -11.746 -3.573 -1.641 1.00 2.50 C ATOM 1060 CE LYS A 68 -11.385 -3.180 -3.075 1.00 3.86 C ATOM 1061 NZ LYS A 68 -10.850 -4.369 -3.797 1.00 4.62 N ATOM 0 H LYS A 68 -10.233 -0.745 2.098 1.00 1.20 H new ATOM 0 HA LYS A 68 -9.849 -2.887 1.389 1.00 1.02 H new ATOM 0 HB2 LYS A 68 -10.333 -1.620 -1.088 1.00 1.35 H new ATOM 0 HB3 LYS A 68 -8.812 -2.457 -1.321 1.00 1.35 H new ATOM 0 HG2 LYS A 68 -9.828 -4.512 -1.299 1.00 1.71 H new ATOM 0 HG3 LYS A 68 -10.710 -4.143 0.170 1.00 1.71 H new ATOM 0 HD2 LYS A 68 -12.331 -4.493 -1.642 1.00 2.50 H new ATOM 0 HD3 LYS A 68 -12.367 -2.801 -1.187 1.00 2.50 H new ATOM 0 HE2 LYS A 68 -12.265 -2.794 -3.590 1.00 3.86 H new ATOM 0 HE3 LYS A 68 -10.643 -2.381 -3.069 1.00 3.86 H new ATOM 0 HZ1 LYS A 68 -10.969 -4.235 -4.822 1.00 4.62 H new ATOM 0 HZ2 LYS A 68 -9.840 -4.483 -3.577 1.00 4.62 H new ATOM 0 HZ3 LYS A 68 -11.368 -5.220 -3.497 1.00 4.62 H new ATOM 1075 N ILE A 69 -7.028 -1.734 0.078 1.00 0.69 N ATOM 1076 CA ILE A 69 -5.544 -1.844 0.215 1.00 0.58 C ATOM 1077 C ILE A 69 -5.093 -1.234 1.548 1.00 0.57 C ATOM 1078 O ILE A 69 -4.047 -1.575 2.066 1.00 0.58 O ATOM 1079 CB ILE A 69 -4.863 -1.108 -0.949 1.00 0.57 C ATOM 1080 CG1 ILE A 69 -5.372 -1.660 -2.291 1.00 0.69 C ATOM 1081 CG2 ILE A 69 -3.344 -1.294 -0.865 1.00 0.71 C ATOM 1082 CD1 ILE A 69 -5.081 -3.161 -2.396 1.00 2.41 C ATOM 0 H ILE A 69 -7.348 -1.200 -0.730 1.00 0.69 H new ATOM 0 HA ILE A 69 -5.261 -2.896 0.193 1.00 0.58 H new ATOM 0 HB ILE A 69 -5.103 -0.047 -0.882 1.00 0.57 H new ATOM 0 HG12 ILE A 69 -6.444 -1.484 -2.381 1.00 0.69 H new ATOM 0 HG13 ILE A 69 -4.892 -1.131 -3.115 1.00 0.69 H new ATOM 0 HG21 ILE A 69 -2.867 -0.770 -1.693 1.00 0.71 H new ATOM 0 HG22 ILE A 69 -2.979 -0.889 0.079 1.00 0.71 H new ATOM 0 HG23 ILE A 69 -3.104 -2.356 -0.921 1.00 0.71 H new ATOM 0 HD11 ILE A 69 -5.447 -3.537 -3.351 1.00 2.41 H new ATOM 0 HD12 ILE A 69 -4.006 -3.329 -2.328 1.00 2.41 H new ATOM 0 HD13 ILE A 69 -5.582 -3.687 -1.583 1.00 2.41 H new ATOM 1094 N ALA A 70 -5.872 -0.338 2.110 1.00 0.62 N ATOM 1095 CA ALA A 70 -5.485 0.290 3.413 1.00 0.71 C ATOM 1096 C ALA A 70 -5.346 -0.798 4.482 1.00 0.74 C ATOM 1097 O ALA A 70 -4.457 -0.754 5.315 1.00 0.76 O ATOM 1098 CB ALA A 70 -6.560 1.293 3.838 1.00 0.84 C ATOM 0 H ALA A 70 -6.758 -0.015 1.722 1.00 0.62 H new ATOM 0 HA ALA A 70 -4.533 0.809 3.298 1.00 0.71 H new ATOM 0 HB1 ALA A 70 -6.277 1.749 4.787 1.00 0.84 H new ATOM 0 HB2 ALA A 70 -6.656 2.067 3.077 1.00 0.84 H new ATOM 0 HB3 ALA A 70 -7.513 0.777 3.953 1.00 0.84 H new ATOM 1104 N GLU A 71 -6.211 -1.781 4.457 1.00 0.84 N ATOM 1105 CA GLU A 71 -6.131 -2.886 5.457 1.00 0.94 C ATOM 1106 C GLU A 71 -4.800 -3.621 5.278 1.00 0.84 C ATOM 1107 O GLU A 71 -4.200 -4.081 6.231 1.00 0.84 O ATOM 1108 CB GLU A 71 -7.288 -3.863 5.236 1.00 1.13 C ATOM 1109 CG GLU A 71 -7.679 -4.503 6.570 1.00 1.62 C ATOM 1110 CD GLU A 71 -9.080 -5.104 6.457 1.00 1.96 C ATOM 1111 OE1 GLU A 71 -9.347 -5.752 5.457 1.00 2.41 O ATOM 1112 OE2 GLU A 71 -9.864 -4.908 7.372 1.00 3.00 O ATOM 0 H GLU A 71 -6.972 -1.865 3.783 1.00 0.84 H new ATOM 0 HA GLU A 71 -6.196 -2.477 6.465 1.00 0.94 H new ATOM 0 HB2 GLU A 71 -8.143 -3.340 4.807 1.00 1.13 H new ATOM 0 HB3 GLU A 71 -6.996 -4.634 4.523 1.00 1.13 H new ATOM 0 HG2 GLU A 71 -6.960 -5.277 6.838 1.00 1.62 H new ATOM 0 HG3 GLU A 71 -7.655 -3.757 7.364 1.00 1.62 H new ATOM 1119 N LYS A 72 -4.337 -3.719 4.058 1.00 0.82 N ATOM 1120 CA LYS A 72 -3.041 -4.407 3.795 1.00 0.82 C ATOM 1121 C LYS A 72 -1.897 -3.563 4.365 1.00 0.71 C ATOM 1122 O LYS A 72 -0.865 -4.080 4.747 1.00 0.75 O ATOM 1123 CB LYS A 72 -2.852 -4.574 2.285 1.00 0.91 C ATOM 1124 CG LYS A 72 -1.935 -5.768 2.013 1.00 1.25 C ATOM 1125 CD LYS A 72 -2.140 -6.251 0.576 1.00 1.57 C ATOM 1126 CE LYS A 72 -3.477 -6.986 0.467 1.00 1.99 C ATOM 1127 NZ LYS A 72 -3.255 -8.451 0.624 1.00 2.23 N ATOM 0 H LYS A 72 -4.805 -3.350 3.230 1.00 0.82 H new ATOM 0 HA LYS A 72 -3.042 -5.388 4.270 1.00 0.82 H new ATOM 0 HB2 LYS A 72 -3.817 -4.726 1.802 1.00 0.91 H new ATOM 0 HB3 LYS A 72 -2.422 -3.667 1.859 1.00 0.91 H new ATOM 0 HG2 LYS A 72 -0.894 -5.483 2.167 1.00 1.25 H new ATOM 0 HG3 LYS A 72 -2.152 -6.574 2.714 1.00 1.25 H new ATOM 0 HD2 LYS A 72 -2.123 -5.403 -0.109 1.00 1.57 H new ATOM 0 HD3 LYS A 72 -1.325 -6.913 0.285 1.00 1.57 H new ATOM 0 HE2 LYS A 72 -4.164 -6.628 1.233 1.00 1.99 H new ATOM 0 HE3 LYS A 72 -3.940 -6.779 -0.498 1.00 1.99 H new ATOM 0 HZ1 LYS A 72 -4.165 -8.950 0.550 1.00 2.23 H new ATOM 0 HZ2 LYS A 72 -2.614 -8.787 -0.123 1.00 2.23 H new ATOM 0 HZ3 LYS A 72 -2.831 -8.640 1.555 1.00 2.23 H new ATOM 1141 N ILE A 73 -2.081 -2.264 4.433 1.00 0.66 N ATOM 1142 CA ILE A 73 -1.012 -1.379 4.988 1.00 0.60 C ATOM 1143 C ILE A 73 -0.762 -1.759 6.448 1.00 0.52 C ATOM 1144 O ILE A 73 0.366 -1.894 6.882 1.00 0.64 O ATOM 1145 CB ILE A 73 -1.458 0.089 4.915 1.00 0.66 C ATOM 1146 CG1 ILE A 73 -1.899 0.448 3.485 1.00 0.97 C ATOM 1147 CG2 ILE A 73 -0.297 0.994 5.331 1.00 0.66 C ATOM 1148 CD1 ILE A 73 -0.756 0.201 2.494 1.00 0.79 C ATOM 0 H ILE A 73 -2.926 -1.781 4.128 1.00 0.66 H new ATOM 0 HA ILE A 73 -0.098 -1.504 4.407 1.00 0.60 H new ATOM 0 HB ILE A 73 -2.302 0.234 5.590 1.00 0.66 H new ATOM 0 HG12 ILE A 73 -2.767 -0.149 3.205 1.00 0.97 H new ATOM 0 HG13 ILE A 73 -2.205 1.493 3.444 1.00 0.97 H new ATOM 0 HG21 ILE A 73 -0.612 2.036 5.280 1.00 0.66 H new ATOM 0 HG22 ILE A 73 0.003 0.755 6.351 1.00 0.66 H new ATOM 0 HG23 ILE A 73 0.546 0.836 4.659 1.00 0.66 H new ATOM 0 HD11 ILE A 73 -1.085 0.460 1.488 1.00 0.79 H new ATOM 0 HD12 ILE A 73 0.101 0.818 2.766 1.00 0.79 H new ATOM 0 HD13 ILE A 73 -0.470 -0.850 2.523 1.00 0.79 H new ATOM 1160 N ASP A 74 -1.815 -1.939 7.203 1.00 0.61 N ATOM 1161 CA ASP A 74 -1.660 -2.320 8.638 1.00 0.69 C ATOM 1162 C ASP A 74 -1.033 -3.713 8.727 1.00 0.73 C ATOM 1163 O ASP A 74 -0.347 -4.032 9.681 1.00 0.88 O ATOM 1164 CB ASP A 74 -3.033 -2.336 9.313 1.00 0.80 C ATOM 1165 CG ASP A 74 -2.865 -2.153 10.821 1.00 1.71 C ATOM 1166 OD1 ASP A 74 -2.041 -2.847 11.394 1.00 2.98 O ATOM 1167 OD2 ASP A 74 -3.564 -1.323 11.379 1.00 2.24 O ATOM 0 H ASP A 74 -2.779 -1.838 6.886 1.00 0.61 H new ATOM 0 HA ASP A 74 -1.017 -1.597 9.140 1.00 0.69 H new ATOM 0 HB2 ASP A 74 -3.658 -1.541 8.907 1.00 0.80 H new ATOM 0 HB3 ASP A 74 -3.541 -3.278 9.105 1.00 0.80 H new ATOM 1172 N GLU A 75 -1.259 -4.544 7.738 1.00 0.70 N ATOM 1173 CA GLU A 75 -0.675 -5.922 7.756 1.00 0.82 C ATOM 1174 C GLU A 75 0.852 -5.825 7.827 1.00 0.92 C ATOM 1175 O GLU A 75 1.498 -6.569 8.540 1.00 1.05 O ATOM 1176 CB GLU A 75 -1.083 -6.666 6.481 1.00 0.89 C ATOM 1177 CG GLU A 75 -1.311 -8.144 6.803 1.00 1.15 C ATOM 1178 CD GLU A 75 -2.139 -8.787 5.689 1.00 1.94 C ATOM 1179 OE1 GLU A 75 -3.157 -8.216 5.331 1.00 2.89 O ATOM 1180 OE2 GLU A 75 -1.742 -9.838 5.214 1.00 2.89 O ATOM 0 H GLU A 75 -1.824 -4.327 6.917 1.00 0.70 H new ATOM 0 HA GLU A 75 -1.046 -6.465 8.626 1.00 0.82 H new ATOM 0 HB2 GLU A 75 -1.992 -6.229 6.067 1.00 0.89 H new ATOM 0 HB3 GLU A 75 -0.306 -6.564 5.723 1.00 0.89 H new ATOM 0 HG2 GLU A 75 -0.355 -8.657 6.902 1.00 1.15 H new ATOM 0 HG3 GLU A 75 -1.827 -8.244 7.758 1.00 1.15 H new ATOM 1187 N PHE A 76 1.428 -4.903 7.096 1.00 0.92 N ATOM 1188 CA PHE A 76 2.912 -4.737 7.122 1.00 1.09 C ATOM 1189 C PHE A 76 3.344 -4.319 8.519 1.00 1.08 C ATOM 1190 O PHE A 76 4.248 -4.887 9.103 1.00 1.24 O ATOM 1191 CB PHE A 76 3.343 -3.647 6.127 1.00 1.23 C ATOM 1192 CG PHE A 76 2.640 -3.813 4.794 1.00 1.16 C ATOM 1193 CD1 PHE A 76 2.497 -5.082 4.214 1.00 2.07 C ATOM 1194 CD2 PHE A 76 2.140 -2.684 4.133 1.00 2.26 C ATOM 1195 CE1 PHE A 76 1.855 -5.218 2.979 1.00 2.34 C ATOM 1196 CE2 PHE A 76 1.497 -2.821 2.899 1.00 2.46 C ATOM 1197 CZ PHE A 76 1.354 -4.089 2.320 1.00 1.86 C ATOM 0 H PHE A 76 0.932 -4.257 6.481 1.00 0.92 H new ATOM 0 HA PHE A 76 3.378 -5.683 6.847 1.00 1.09 H new ATOM 0 HB2 PHE A 76 3.117 -2.664 6.540 1.00 1.23 H new ATOM 0 HB3 PHE A 76 4.422 -3.691 5.980 1.00 1.23 H new ATOM 0 HD1 PHE A 76 2.883 -5.954 4.721 1.00 2.07 H new ATOM 0 HD2 PHE A 76 2.251 -1.706 4.577 1.00 2.26 H new ATOM 0 HE1 PHE A 76 1.746 -6.195 2.533 1.00 2.34 H new ATOM 0 HE2 PHE A 76 1.110 -1.949 2.392 1.00 2.46 H new ATOM 0 HZ PHE A 76 0.858 -4.195 1.367 1.00 1.86 H new ATOM 1207 N LEU A 77 2.717 -3.307 9.038 1.00 1.04 N ATOM 1208 CA LEU A 77 3.084 -2.794 10.385 1.00 1.21 C ATOM 1209 C LEU A 77 2.219 -3.445 11.470 1.00 1.26 C ATOM 1210 O LEU A 77 2.050 -2.897 12.543 1.00 1.50 O ATOM 1211 CB LEU A 77 2.894 -1.275 10.391 1.00 1.35 C ATOM 1212 CG LEU A 77 3.631 -0.667 9.186 1.00 1.23 C ATOM 1213 CD1 LEU A 77 2.789 0.446 8.571 1.00 1.80 C ATOM 1214 CD2 LEU A 77 4.975 -0.108 9.641 1.00 2.21 C ATOM 0 H LEU A 77 1.955 -2.805 8.582 1.00 1.04 H new ATOM 0 HA LEU A 77 4.123 -3.041 10.600 1.00 1.21 H new ATOM 0 HB2 LEU A 77 1.833 -1.029 10.345 1.00 1.35 H new ATOM 0 HB3 LEU A 77 3.279 -0.852 11.319 1.00 1.35 H new ATOM 0 HG LEU A 77 3.797 -1.441 8.437 1.00 1.23 H new ATOM 0 HD11 LEU A 77 3.317 0.872 7.718 1.00 1.80 H new ATOM 0 HD12 LEU A 77 1.834 0.039 8.240 1.00 1.80 H new ATOM 0 HD13 LEU A 77 2.614 1.223 9.315 1.00 1.80 H new ATOM 0 HD21 LEU A 77 5.498 0.323 8.787 1.00 2.21 H new ATOM 0 HD22 LEU A 77 4.812 0.663 10.394 1.00 2.21 H new ATOM 0 HD23 LEU A 77 5.577 -0.910 10.068 1.00 2.21 H new ATOM 1226 N ALA A 78 1.677 -4.608 11.206 1.00 1.17 N ATOM 1227 CA ALA A 78 0.831 -5.292 12.226 1.00 1.26 C ATOM 1228 C ALA A 78 1.732 -6.097 13.167 1.00 1.55 C ATOM 1229 O ALA A 78 1.429 -6.269 14.332 1.00 1.90 O ATOM 1230 CB ALA A 78 -0.152 -6.233 11.529 1.00 1.28 C ATOM 0 H ALA A 78 1.785 -5.112 10.326 1.00 1.17 H new ATOM 0 HA ALA A 78 0.273 -4.550 12.797 1.00 1.26 H new ATOM 0 HB1 ALA A 78 -0.770 -6.732 12.276 1.00 1.28 H new ATOM 0 HB2 ALA A 78 -0.789 -5.660 10.856 1.00 1.28 H new ATOM 0 HB3 ALA A 78 0.401 -6.979 10.958 1.00 1.28 H new