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 -160:sc= -2! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.175 K(o=-0.18,f=-1.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.39) 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= -0.259 X(o=-0.26,f=-0.0063) USER MOD Single : A 39 TYR OH : rot -15:sc= -2.19 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 80:sc= -2.08 USER MOD Single : A 51 HIS :FLIP no HD1:sc= -5.53! C(o=-6.2!,f=-5.5!) 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 -6:sc= 0.61 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 8.046 -0.434 8.482 1.00 1.96 N ATOM 203 CA GLY A 13 7.963 -0.278 7.000 1.00 1.90 C ATOM 204 C GLY A 13 7.144 -1.427 6.411 1.00 2.12 C ATOM 205 O GLY A 13 6.587 -2.235 7.131 1.00 3.00 O ATOM 0 HA2 GLY A 13 7.502 0.677 6.750 1.00 1.90 H new ATOM 0 HA3 GLY A 13 8.964 -0.272 6.568 1.00 1.90 H new ATOM 209 N GLY A 14 7.066 -1.504 5.106 1.00 1.91 N ATOM 210 CA GLY A 14 6.281 -2.599 4.461 1.00 2.24 C ATOM 211 C GLY A 14 5.213 -2.005 3.535 1.00 1.78 C ATOM 212 O GLY A 14 4.686 -2.686 2.677 1.00 1.83 O ATOM 0 H GLY A 14 7.513 -0.854 4.459 1.00 1.91 H new ATOM 0 HA2 GLY A 14 6.947 -3.248 3.892 1.00 2.24 H new ATOM 0 HA3 GLY A 14 5.809 -3.217 5.225 1.00 2.24 H new ATOM 216 N ILE A 15 4.879 -0.750 3.706 1.00 1.55 N ATOM 217 CA ILE A 15 3.843 -0.121 2.844 1.00 1.19 C ATOM 218 C ILE A 15 4.358 0.058 1.416 1.00 0.84 C ATOM 219 O ILE A 15 3.955 -0.651 0.525 1.00 0.87 O ATOM 220 CB ILE A 15 3.471 1.242 3.405 1.00 0.98 C ATOM 221 CG1 ILE A 15 3.067 1.124 4.870 1.00 1.45 C ATOM 222 CG2 ILE A 15 2.301 1.797 2.606 1.00 0.97 C ATOM 223 CD1 ILE A 15 2.805 2.526 5.410 1.00 1.52 C ATOM 0 H ILE A 15 5.284 -0.134 4.411 1.00 1.55 H new ATOM 0 HA ILE A 15 2.971 -0.774 2.828 1.00 1.19 H new ATOM 0 HB ILE A 15 4.332 1.907 3.332 1.00 0.98 H new ATOM 0 HG12 ILE A 15 2.174 0.506 4.969 1.00 1.45 H new ATOM 0 HG13 ILE A 15 3.856 0.638 5.443 1.00 1.45 H new ATOM 0 HG21 ILE A 15 2.024 2.775 2.999 1.00 0.97 H new ATOM 0 HG22 ILE A 15 2.589 1.894 1.559 1.00 0.97 H new ATOM 0 HG23 ILE A 15 1.451 1.119 2.687 1.00 0.97 H new ATOM 0 HD11 ILE A 15 2.514 2.464 6.459 1.00 1.52 H new ATOM 0 HD12 ILE A 15 3.711 3.126 5.320 1.00 1.52 H new ATOM 0 HD13 ILE A 15 2.003 2.992 4.838 1.00 1.52 H new ATOM 235 N THR A 16 5.204 1.031 1.184 1.00 0.72 N ATOM 236 CA THR A 16 5.688 1.291 -0.196 1.00 0.66 C ATOM 237 C THR A 16 6.360 0.049 -0.799 1.00 0.66 C ATOM 238 O THR A 16 6.284 -0.185 -1.991 1.00 0.71 O ATOM 239 CB THR A 16 6.684 2.456 -0.186 1.00 0.86 C ATOM 240 OG1 THR A 16 7.304 2.554 -1.461 1.00 1.07 O ATOM 241 CG2 THR A 16 7.755 2.229 0.884 1.00 1.07 C ATOM 0 H THR A 16 5.579 1.656 1.898 1.00 0.72 H new ATOM 0 HA THR A 16 4.825 1.545 -0.811 1.00 0.66 H new ATOM 0 HB THR A 16 6.150 3.379 0.039 1.00 0.86 H new ATOM 0 HG1 THR A 16 8.139 3.060 -1.380 1.00 1.07 H new ATOM 0 HG21 THR A 16 8.456 3.064 0.880 1.00 1.07 H new ATOM 0 HG22 THR A 16 7.282 2.157 1.863 1.00 1.07 H new ATOM 0 HG23 THR A 16 8.291 1.304 0.672 1.00 1.07 H new ATOM 249 N ASP A 17 7.032 -0.732 0.007 1.00 0.68 N ATOM 250 CA ASP A 17 7.731 -1.943 -0.524 1.00 0.72 C ATOM 251 C ASP A 17 6.732 -3.069 -0.813 1.00 0.69 C ATOM 252 O ASP A 17 6.613 -3.530 -1.932 1.00 0.83 O ATOM 253 CB ASP A 17 8.751 -2.428 0.506 1.00 0.81 C ATOM 254 CG ASP A 17 9.830 -1.361 0.699 1.00 1.93 C ATOM 255 OD1 ASP A 17 9.477 -0.245 1.043 1.00 3.40 O ATOM 256 OD2 ASP A 17 10.992 -1.679 0.502 1.00 2.23 O ATOM 0 H ASP A 17 7.128 -0.584 1.012 1.00 0.68 H new ATOM 0 HA ASP A 17 8.231 -1.675 -1.455 1.00 0.72 H new ATOM 0 HB2 ASP A 17 8.255 -2.635 1.455 1.00 0.81 H new ATOM 0 HB3 ASP A 17 9.204 -3.362 0.173 1.00 0.81 H new ATOM 261 N MET A 18 6.038 -3.532 0.194 1.00 0.61 N ATOM 262 CA MET A 18 5.068 -4.654 -0.003 1.00 0.63 C ATOM 263 C MET A 18 3.928 -4.250 -0.951 1.00 0.58 C ATOM 264 O MET A 18 3.205 -5.103 -1.440 1.00 0.61 O ATOM 265 CB MET A 18 4.481 -5.062 1.348 1.00 0.73 C ATOM 266 CG MET A 18 4.220 -6.570 1.360 1.00 1.77 C ATOM 267 SD MET A 18 5.689 -7.433 1.971 1.00 2.00 S ATOM 268 CE MET A 18 4.873 -8.988 2.405 1.00 2.49 C ATOM 0 H MET A 18 6.101 -3.180 1.149 1.00 0.61 H new ATOM 0 HA MET A 18 5.604 -5.491 -0.450 1.00 0.63 H new ATOM 0 HB2 MET A 18 5.169 -4.795 2.150 1.00 0.73 H new ATOM 0 HB3 MET A 18 3.553 -4.521 1.531 1.00 0.73 H new ATOM 0 HG2 MET A 18 3.363 -6.796 1.994 1.00 1.77 H new ATOM 0 HG3 MET A 18 3.974 -6.915 0.356 1.00 1.77 H new ATOM 0 HE1 MET A 18 5.608 -9.683 2.811 1.00 2.49 H new ATOM 0 HE2 MET A 18 4.102 -8.798 3.152 1.00 2.49 H new ATOM 0 HE3 MET A 18 4.417 -9.421 1.514 1.00 2.49 H new ATOM 278 N LEU A 19 3.762 -2.978 -1.238 1.00 0.54 N ATOM 279 CA LEU A 19 2.672 -2.573 -2.172 1.00 0.54 C ATOM 280 C LEU A 19 3.182 -2.800 -3.587 1.00 0.49 C ATOM 281 O LEU A 19 2.500 -3.336 -4.441 1.00 0.51 O ATOM 282 CB LEU A 19 2.312 -1.093 -1.990 1.00 0.60 C ATOM 283 CG LEU A 19 1.000 -0.978 -1.208 1.00 0.57 C ATOM 284 CD1 LEU A 19 1.274 -1.091 0.291 1.00 1.85 C ATOM 285 CD2 LEU A 19 0.349 0.371 -1.511 1.00 1.81 C ATOM 0 H LEU A 19 4.329 -2.215 -0.869 1.00 0.54 H new ATOM 0 HA LEU A 19 1.775 -3.160 -1.972 1.00 0.54 H new ATOM 0 HB2 LEU A 19 3.111 -0.576 -1.458 1.00 0.60 H new ATOM 0 HB3 LEU A 19 2.212 -0.610 -2.962 1.00 0.60 H new ATOM 0 HG LEU A 19 0.330 -1.784 -1.507 1.00 0.57 H new ATOM 0 HD11 LEU A 19 0.336 -1.008 0.840 1.00 1.85 H new ATOM 0 HD12 LEU A 19 1.736 -2.055 0.505 1.00 1.85 H new ATOM 0 HD13 LEU A 19 1.946 -0.290 0.599 1.00 1.85 H new ATOM 0 HD21 LEU A 19 -0.585 0.457 -0.956 1.00 1.81 H new ATOM 0 HD22 LEU A 19 1.023 1.175 -1.214 1.00 1.81 H new ATOM 0 HD23 LEU A 19 0.145 0.445 -2.579 1.00 1.81 H new ATOM 297 N VAL A 20 4.402 -2.402 -3.821 1.00 0.48 N ATOM 298 CA VAL A 20 5.022 -2.583 -5.155 1.00 0.50 C ATOM 299 C VAL A 20 5.282 -4.076 -5.401 1.00 0.51 C ATOM 300 O VAL A 20 5.402 -4.509 -6.529 1.00 0.55 O ATOM 301 CB VAL A 20 6.343 -1.813 -5.192 1.00 0.53 C ATOM 302 CG1 VAL A 20 6.962 -1.921 -6.580 1.00 0.65 C ATOM 303 CG2 VAL A 20 6.082 -0.340 -4.868 1.00 0.53 C ATOM 0 H VAL A 20 5.002 -1.952 -3.130 1.00 0.48 H new ATOM 0 HA VAL A 20 4.355 -2.207 -5.931 1.00 0.50 H new ATOM 0 HB VAL A 20 7.027 -2.236 -4.456 1.00 0.53 H new ATOM 0 HG11 VAL A 20 7.903 -1.371 -6.603 1.00 0.65 H new ATOM 0 HG12 VAL A 20 7.148 -2.969 -6.815 1.00 0.65 H new ATOM 0 HG13 VAL A 20 6.278 -1.500 -7.317 1.00 0.65 H new ATOM 0 HG21 VAL A 20 7.022 0.210 -4.894 1.00 0.53 H new ATOM 0 HG22 VAL A 20 5.396 0.079 -5.605 1.00 0.53 H new ATOM 0 HG23 VAL A 20 5.641 -0.259 -3.874 1.00 0.53 H new ATOM 313 N GLU A 21 5.370 -4.863 -4.353 1.00 0.54 N ATOM 314 CA GLU A 21 5.620 -6.324 -4.526 1.00 0.60 C ATOM 315 C GLU A 21 4.372 -6.980 -5.118 1.00 0.58 C ATOM 316 O GLU A 21 4.448 -7.736 -6.075 1.00 0.62 O ATOM 317 CB GLU A 21 5.934 -6.952 -3.167 1.00 0.68 C ATOM 318 CG GLU A 21 7.448 -6.946 -2.938 1.00 1.70 C ATOM 319 CD GLU A 21 7.738 -6.725 -1.452 1.00 3.02 C ATOM 320 OE1 GLU A 21 7.030 -7.297 -0.639 1.00 3.51 O ATOM 321 OE2 GLU A 21 8.663 -5.988 -1.153 1.00 4.34 O ATOM 0 H GLU A 21 5.279 -4.552 -3.386 1.00 0.54 H new ATOM 0 HA GLU A 21 6.466 -6.476 -5.197 1.00 0.60 H new ATOM 0 HB2 GLU A 21 5.434 -6.397 -2.374 1.00 0.68 H new ATOM 0 HB3 GLU A 21 5.554 -7.973 -3.130 1.00 0.68 H new ATOM 0 HG2 GLU A 21 7.880 -7.891 -3.267 1.00 1.70 H new ATOM 0 HG3 GLU A 21 7.913 -6.159 -3.531 1.00 1.70 H new ATOM 328 N LEU A 22 3.216 -6.696 -4.562 1.00 0.61 N ATOM 329 CA LEU A 22 1.962 -7.303 -5.100 1.00 0.69 C ATOM 330 C LEU A 22 1.797 -6.904 -6.568 1.00 0.64 C ATOM 331 O LEU A 22 1.330 -7.677 -7.378 1.00 0.69 O ATOM 332 CB LEU A 22 0.751 -6.820 -4.301 1.00 0.91 C ATOM 333 CG LEU A 22 -0.331 -7.905 -4.327 1.00 1.05 C ATOM 334 CD1 LEU A 22 -1.502 -7.480 -3.444 1.00 1.62 C ATOM 335 CD2 LEU A 22 -0.828 -8.104 -5.761 1.00 1.76 C ATOM 0 H LEU A 22 3.090 -6.074 -3.764 1.00 0.61 H new ATOM 0 HA LEU A 22 2.028 -8.388 -5.015 1.00 0.69 H new ATOM 0 HB2 LEU A 22 1.041 -6.603 -3.273 1.00 0.91 H new ATOM 0 HB3 LEU A 22 0.365 -5.894 -4.726 1.00 0.91 H new ATOM 0 HG LEU A 22 0.090 -8.839 -3.954 1.00 1.05 H new ATOM 0 HD11 LEU A 22 -2.271 -8.252 -3.463 1.00 1.62 H new ATOM 0 HD12 LEU A 22 -1.154 -7.340 -2.421 1.00 1.62 H new ATOM 0 HD13 LEU A 22 -1.918 -6.544 -3.817 1.00 1.62 H new ATOM 0 HD21 LEU A 22 -1.597 -8.876 -5.776 1.00 1.76 H new ATOM 0 HD22 LEU A 22 -1.245 -7.169 -6.134 1.00 1.76 H new ATOM 0 HD23 LEU A 22 0.004 -8.409 -6.395 1.00 1.76 H new ATOM 347 N ALA A 23 2.195 -5.708 -6.916 1.00 0.62 N ATOM 348 CA ALA A 23 2.081 -5.273 -8.337 1.00 0.68 C ATOM 349 C ALA A 23 3.119 -6.035 -9.164 1.00 0.67 C ATOM 350 O ALA A 23 2.915 -6.319 -10.329 1.00 0.76 O ATOM 351 CB ALA A 23 2.340 -3.771 -8.440 1.00 0.80 C ATOM 0 H ALA A 23 2.592 -5.017 -6.279 1.00 0.62 H new ATOM 0 HA ALA A 23 1.079 -5.483 -8.712 1.00 0.68 H new ATOM 0 HB1 ALA A 23 2.256 -3.458 -9.481 1.00 0.80 H new ATOM 0 HB2 ALA A 23 1.607 -3.233 -7.839 1.00 0.80 H new ATOM 0 HB3 ALA A 23 3.343 -3.549 -8.074 1.00 0.80 H new ATOM 357 N ASN A 24 4.230 -6.375 -8.559 1.00 0.65 N ATOM 358 CA ASN A 24 5.291 -7.130 -9.288 1.00 0.74 C ATOM 359 C ASN A 24 4.956 -8.631 -9.312 1.00 0.79 C ATOM 360 O ASN A 24 5.712 -9.421 -9.841 1.00 0.99 O ATOM 361 CB ASN A 24 6.635 -6.921 -8.588 1.00 0.89 C ATOM 362 CG ASN A 24 7.768 -7.088 -9.602 1.00 1.45 C ATOM 363 OD1 ASN A 24 7.664 -6.640 -10.726 1.00 2.16 O ATOM 364 ND2 ASN A 24 8.855 -7.721 -9.250 1.00 2.10 N ATOM 0 H ASN A 24 4.447 -6.160 -7.586 1.00 0.65 H new ATOM 0 HA ASN A 24 5.346 -6.763 -10.313 1.00 0.74 H new ATOM 0 HB2 ASN A 24 6.675 -5.927 -8.142 1.00 0.89 H new ATOM 0 HB3 ASN A 24 6.750 -7.639 -7.776 1.00 0.89 H new ATOM 0 HD21 ASN A 24 9.616 -7.839 -9.919 1.00 2.10 H new ATOM 0 HD22 ASN A 24 8.943 -8.097 -8.306 1.00 2.10 H new ATOM 371 N PHE A 25 3.833 -9.035 -8.742 1.00 0.73 N ATOM 372 CA PHE A 25 3.446 -10.490 -8.732 1.00 0.93 C ATOM 373 C PHE A 25 3.614 -11.105 -10.135 1.00 1.09 C ATOM 374 O PHE A 25 4.077 -12.219 -10.275 1.00 1.39 O ATOM 375 CB PHE A 25 1.977 -10.611 -8.285 1.00 0.97 C ATOM 376 CG PHE A 25 1.898 -11.138 -6.865 1.00 1.16 C ATOM 377 CD1 PHE A 25 2.724 -10.610 -5.863 1.00 2.44 C ATOM 378 CD2 PHE A 25 0.988 -12.154 -6.553 1.00 1.88 C ATOM 379 CE1 PHE A 25 2.639 -11.099 -4.555 1.00 2.68 C ATOM 380 CE2 PHE A 25 0.902 -12.644 -5.245 1.00 1.98 C ATOM 381 CZ PHE A 25 1.728 -12.116 -4.245 1.00 1.72 C ATOM 0 H PHE A 25 3.167 -8.414 -8.282 1.00 0.73 H new ATOM 0 HA PHE A 25 4.094 -11.029 -8.041 1.00 0.93 H new ATOM 0 HB2 PHE A 25 1.490 -9.638 -8.346 1.00 0.97 H new ATOM 0 HB3 PHE A 25 1.439 -11.279 -8.958 1.00 0.97 H new ATOM 0 HD1 PHE A 25 3.427 -9.825 -6.101 1.00 2.44 H new ATOM 0 HD2 PHE A 25 0.350 -12.561 -7.324 1.00 1.88 H new ATOM 0 HE1 PHE A 25 3.276 -10.692 -3.784 1.00 2.68 H new ATOM 0 HE2 PHE A 25 0.199 -13.429 -5.007 1.00 1.98 H new ATOM 0 HZ PHE A 25 1.662 -12.493 -3.235 1.00 1.72 H new ATOM 391 N GLU A 26 3.249 -10.367 -11.163 1.00 1.03 N ATOM 392 CA GLU A 26 3.378 -10.850 -12.586 1.00 1.25 C ATOM 393 C GLU A 26 2.982 -12.330 -12.732 1.00 1.52 C ATOM 394 O GLU A 26 3.499 -13.035 -13.579 1.00 1.93 O ATOM 395 CB GLU A 26 4.823 -10.647 -13.072 1.00 1.40 C ATOM 396 CG GLU A 26 5.792 -11.518 -12.265 1.00 3.13 C ATOM 397 CD GLU A 26 7.180 -11.468 -12.908 1.00 3.47 C ATOM 398 OE1 GLU A 26 7.861 -10.475 -12.721 1.00 3.73 O ATOM 399 OE2 GLU A 26 7.535 -12.424 -13.576 1.00 4.32 O ATOM 0 H GLU A 26 2.858 -9.429 -11.075 1.00 1.03 H new ATOM 0 HA GLU A 26 2.692 -10.264 -13.198 1.00 1.25 H new ATOM 0 HB2 GLU A 26 4.895 -10.898 -14.130 1.00 1.40 H new ATOM 0 HB3 GLU A 26 5.101 -9.598 -12.974 1.00 1.40 H new ATOM 0 HG2 GLU A 26 5.844 -11.165 -11.235 1.00 3.13 H new ATOM 0 HG3 GLU A 26 5.432 -12.546 -12.232 1.00 3.13 H new ATOM 406 N LYS A 27 2.073 -12.797 -11.916 1.00 1.52 N ATOM 407 CA LYS A 27 1.642 -14.222 -12.005 1.00 1.92 C ATOM 408 C LYS A 27 0.197 -14.335 -11.524 1.00 1.96 C ATOM 409 O LYS A 27 -0.702 -14.624 -12.291 1.00 2.21 O ATOM 410 CB LYS A 27 2.547 -15.086 -11.123 1.00 2.25 C ATOM 411 CG LYS A 27 2.740 -16.460 -11.774 1.00 2.64 C ATOM 412 CD LYS A 27 3.609 -16.323 -13.032 1.00 2.84 C ATOM 413 CE LYS A 27 2.739 -16.457 -14.286 1.00 3.17 C ATOM 414 NZ LYS A 27 2.867 -17.837 -14.834 1.00 3.88 N ATOM 0 H LYS A 27 1.610 -12.250 -11.190 1.00 1.52 H new ATOM 0 HA LYS A 27 1.714 -14.566 -13.037 1.00 1.92 H new ATOM 0 HB2 LYS A 27 3.512 -14.598 -10.987 1.00 2.25 H new ATOM 0 HB3 LYS A 27 2.105 -15.200 -10.133 1.00 2.25 H new ATOM 0 HG2 LYS A 27 3.211 -17.144 -11.068 1.00 2.64 H new ATOM 0 HG3 LYS A 27 1.772 -16.888 -12.035 1.00 2.64 H new ATOM 0 HD2 LYS A 27 4.115 -15.357 -13.031 1.00 2.84 H new ATOM 0 HD3 LYS A 27 4.385 -17.089 -13.034 1.00 2.84 H new ATOM 0 HE2 LYS A 27 1.698 -16.246 -14.043 1.00 3.17 H new ATOM 0 HE3 LYS A 27 3.046 -15.727 -15.035 1.00 3.17 H new ATOM 0 HZ1 LYS A 27 2.277 -17.929 -15.685 1.00 3.88 H new ATOM 0 HZ2 LYS A 27 3.860 -18.022 -15.080 1.00 3.88 H new ATOM 0 HZ3 LYS A 27 2.553 -18.525 -14.120 1.00 3.88 H new ATOM 428 N ASN A 28 -0.031 -14.095 -10.260 1.00 1.86 N ATOM 429 CA ASN A 28 -1.415 -14.171 -9.715 1.00 2.05 C ATOM 430 C ASN A 28 -2.102 -12.811 -9.880 1.00 1.89 C ATOM 431 O ASN A 28 -3.313 -12.723 -9.929 1.00 2.15 O ATOM 432 CB ASN A 28 -1.360 -14.537 -8.230 1.00 2.22 C ATOM 433 CG ASN A 28 -2.622 -15.312 -7.848 1.00 2.70 C ATOM 434 OD1 ASN A 28 -3.660 -14.727 -7.609 1.00 3.10 O ATOM 435 ND2 ASN A 28 -2.577 -16.614 -7.780 1.00 3.39 N ATOM 0 H ASN A 28 0.687 -13.848 -9.579 1.00 1.86 H new ATOM 0 HA ASN A 28 -1.978 -14.932 -10.256 1.00 2.05 H new ATOM 0 HB2 ASN A 28 -0.475 -15.139 -8.026 1.00 2.22 H new ATOM 0 HB3 ASN A 28 -1.278 -13.634 -7.625 1.00 2.22 H new ATOM 0 HD21 ASN A 28 -3.413 -17.141 -7.526 1.00 3.39 H new ATOM 0 HD22 ASN A 28 -1.706 -17.105 -7.981 1.00 3.39 H new ATOM 442 N VAL A 29 -1.333 -11.749 -9.966 1.00 1.67 N ATOM 443 CA VAL A 29 -1.937 -10.393 -10.125 1.00 1.65 C ATOM 444 C VAL A 29 -1.352 -9.719 -11.371 1.00 1.87 C ATOM 445 O VAL A 29 -1.278 -8.507 -11.453 1.00 2.37 O ATOM 446 CB VAL A 29 -1.624 -9.538 -8.887 1.00 1.46 C ATOM 447 CG1 VAL A 29 -2.519 -8.297 -8.886 1.00 1.74 C ATOM 448 CG2 VAL A 29 -1.882 -10.352 -7.606 1.00 1.62 C ATOM 0 H VAL A 29 -0.314 -11.767 -9.933 1.00 1.67 H new ATOM 0 HA VAL A 29 -3.017 -10.489 -10.233 1.00 1.65 H new ATOM 0 HB VAL A 29 -0.577 -9.238 -8.917 1.00 1.46 H new ATOM 0 HG11 VAL A 29 -2.298 -7.690 -8.008 1.00 1.74 H new ATOM 0 HG12 VAL A 29 -2.333 -7.713 -9.787 1.00 1.74 H new ATOM 0 HG13 VAL A 29 -3.565 -8.603 -8.862 1.00 1.74 H new ATOM 0 HG21 VAL A 29 -1.658 -9.738 -6.734 1.00 1.62 H new ATOM 0 HG22 VAL A 29 -2.927 -10.659 -7.574 1.00 1.62 H new ATOM 0 HG23 VAL A 29 -1.244 -11.236 -7.602 1.00 1.62 H new ATOM 496 N ILE A 33 -5.606 -6.307 -13.403 1.00 2.07 N ATOM 497 CA ILE A 33 -6.687 -6.739 -12.465 1.00 1.77 C ATOM 498 C ILE A 33 -7.268 -5.509 -11.761 1.00 1.86 C ATOM 499 O ILE A 33 -6.763 -4.411 -11.900 1.00 2.50 O ATOM 500 CB ILE A 33 -6.148 -7.724 -11.399 1.00 2.92 C ATOM 501 CG1 ILE A 33 -4.904 -8.494 -11.900 1.00 3.28 C ATOM 502 CG2 ILE A 33 -7.246 -8.735 -11.047 1.00 3.81 C ATOM 503 CD1 ILE A 33 -5.238 -9.254 -13.186 1.00 2.98 C ATOM 0 HA ILE A 33 -7.458 -7.247 -13.045 1.00 1.77 H new ATOM 0 HB ILE A 33 -5.858 -7.142 -10.524 1.00 2.92 H new ATOM 0 HG12 ILE A 33 -4.085 -7.798 -12.082 1.00 3.28 H new ATOM 0 HG13 ILE A 33 -4.565 -9.191 -11.134 1.00 3.28 H new ATOM 0 HG21 ILE A 33 -6.872 -9.432 -10.297 1.00 3.81 H new ATOM 0 HG22 ILE A 33 -8.114 -8.207 -10.652 1.00 3.81 H new ATOM 0 HG23 ILE A 33 -7.534 -9.286 -11.942 1.00 3.81 H new ATOM 0 HD11 ILE A 33 -4.355 -9.793 -13.530 1.00 2.98 H new ATOM 0 HD12 ILE A 33 -6.043 -9.963 -12.991 1.00 2.98 H new ATOM 0 HD13 ILE A 33 -5.555 -8.548 -13.954 1.00 2.98 H new ATOM 515 N HIS A 34 -8.317 -5.689 -10.996 1.00 1.87 N ATOM 516 CA HIS A 34 -8.927 -4.528 -10.266 1.00 2.06 C ATOM 517 C HIS A 34 -8.048 -4.224 -9.057 1.00 1.86 C ATOM 518 O HIS A 34 -7.510 -3.143 -8.918 1.00 2.21 O ATOM 519 CB HIS A 34 -10.358 -4.843 -9.770 1.00 2.65 C ATOM 520 CG HIS A 34 -11.033 -5.874 -10.639 1.00 2.41 C ATOM 521 ND1 HIS A 34 -11.104 -7.207 -10.268 1.00 2.91 N ATOM 522 CD2 HIS A 34 -11.665 -5.787 -11.854 1.00 3.29 C ATOM 523 CE1 HIS A 34 -11.757 -7.864 -11.241 1.00 3.54 C ATOM 524 NE2 HIS A 34 -12.123 -7.046 -12.233 1.00 4.00 N ATOM 0 H HIS A 34 -8.778 -6.586 -10.844 1.00 1.87 H new ATOM 0 HA HIS A 34 -8.990 -3.681 -10.949 1.00 2.06 H new ATOM 0 HB2 HIS A 34 -10.316 -5.204 -8.742 1.00 2.65 H new ATOM 0 HB3 HIS A 34 -10.951 -3.928 -9.763 1.00 2.65 H new ATOM 0 HD2 HIS A 34 -11.788 -4.881 -12.428 1.00 3.29 H new ATOM 0 HE1 HIS A 34 -11.961 -8.924 -11.224 1.00 3.54 H new ATOM 0 HE2 HIS A 34 -12.629 -7.291 -13.084 1.00 4.00 H new ATOM 532 N LYS A 35 -7.888 -5.191 -8.190 1.00 1.77 N ATOM 533 CA LYS A 35 -7.029 -4.997 -6.983 1.00 1.69 C ATOM 534 C LYS A 35 -5.586 -4.734 -7.438 1.00 1.34 C ATOM 535 O LYS A 35 -4.805 -4.121 -6.739 1.00 1.18 O ATOM 536 CB LYS A 35 -7.067 -6.255 -6.101 1.00 1.83 C ATOM 537 CG LYS A 35 -8.507 -6.773 -5.972 1.00 2.07 C ATOM 538 CD LYS A 35 -8.772 -7.218 -4.532 1.00 2.56 C ATOM 539 CE LYS A 35 -10.222 -7.682 -4.399 1.00 3.16 C ATOM 540 NZ LYS A 35 -10.387 -8.437 -3.125 1.00 3.92 N ATOM 0 H LYS A 35 -8.318 -6.113 -8.267 1.00 1.77 H new ATOM 0 HA LYS A 35 -7.399 -4.150 -6.405 1.00 1.69 H new ATOM 0 HB2 LYS A 35 -6.432 -7.029 -6.532 1.00 1.83 H new ATOM 0 HB3 LYS A 35 -6.666 -6.027 -5.114 1.00 1.83 H new ATOM 0 HG2 LYS A 35 -9.211 -5.991 -6.256 1.00 2.07 H new ATOM 0 HG3 LYS A 35 -8.665 -7.608 -6.655 1.00 2.07 H new ATOM 0 HD2 LYS A 35 -8.094 -8.027 -4.260 1.00 2.56 H new ATOM 0 HD3 LYS A 35 -8.578 -6.395 -3.844 1.00 2.56 H new ATOM 0 HE2 LYS A 35 -10.893 -6.823 -4.415 1.00 3.16 H new ATOM 0 HE3 LYS A 35 -10.492 -8.313 -5.246 1.00 3.16 H new ATOM 0 HZ1 LYS A 35 -11.374 -8.753 -3.034 1.00 3.92 H new ATOM 0 HZ2 LYS A 35 -9.757 -9.265 -3.128 1.00 3.92 H new ATOM 0 HZ3 LYS A 35 -10.145 -7.821 -2.323 1.00 3.92 H new ATOM 554 N TYR A 36 -5.235 -5.194 -8.618 1.00 1.38 N ATOM 555 CA TYR A 36 -3.857 -4.982 -9.156 1.00 1.15 C ATOM 556 C TYR A 36 -3.527 -3.481 -9.157 1.00 1.01 C ATOM 557 O TYR A 36 -2.505 -3.063 -8.646 1.00 1.00 O ATOM 558 CB TYR A 36 -3.820 -5.542 -10.587 1.00 1.28 C ATOM 559 CG TYR A 36 -2.484 -5.281 -11.247 1.00 1.34 C ATOM 560 CD1 TYR A 36 -1.291 -5.563 -10.571 1.00 2.38 C ATOM 561 CD2 TYR A 36 -2.445 -4.762 -12.547 1.00 1.94 C ATOM 562 CE1 TYR A 36 -0.062 -5.324 -11.195 1.00 2.46 C ATOM 563 CE2 TYR A 36 -1.216 -4.525 -13.170 1.00 2.18 C ATOM 564 CZ TYR A 36 -0.023 -4.805 -12.494 1.00 1.78 C ATOM 565 OH TYR A 36 1.190 -4.573 -13.108 1.00 2.08 O ATOM 0 H TYR A 36 -5.857 -5.714 -9.237 1.00 1.38 H new ATOM 0 HA TYR A 36 -3.118 -5.491 -8.538 1.00 1.15 H new ATOM 0 HB2 TYR A 36 -4.013 -6.614 -10.565 1.00 1.28 H new ATOM 0 HB3 TYR A 36 -4.615 -5.087 -11.178 1.00 1.28 H new ATOM 0 HD1 TYR A 36 -1.319 -5.965 -9.569 1.00 2.38 H new ATOM 0 HD2 TYR A 36 -3.365 -4.545 -13.069 1.00 1.94 H new ATOM 0 HE1 TYR A 36 0.858 -5.540 -10.673 1.00 2.46 H new ATOM 0 HE2 TYR A 36 -1.187 -4.126 -14.173 1.00 2.18 H new ATOM 0 HH TYR A 36 1.038 -4.213 -14.007 1.00 2.08 H new ATOM 575 N ASN A 37 -4.390 -2.675 -9.721 1.00 0.99 N ATOM 576 CA ASN A 37 -4.139 -1.205 -9.751 1.00 0.95 C ATOM 577 C ASN A 37 -4.211 -0.638 -8.326 1.00 0.80 C ATOM 578 O ASN A 37 -3.672 0.413 -8.045 1.00 0.90 O ATOM 579 CB ASN A 37 -5.195 -0.524 -10.624 1.00 1.06 C ATOM 580 CG ASN A 37 -5.137 -1.102 -12.040 1.00 2.25 C ATOM 581 OD1 ASN A 37 -6.152 -1.451 -12.609 1.00 3.32 O ATOM 582 ND2 ASN A 37 -3.983 -1.218 -12.637 1.00 3.39 N ATOM 0 H ASN A 37 -5.259 -2.974 -10.163 1.00 0.99 H new ATOM 0 HA ASN A 37 -3.148 -1.018 -10.164 1.00 0.95 H new ATOM 0 HB2 ASN A 37 -6.187 -0.676 -10.198 1.00 1.06 H new ATOM 0 HB3 ASN A 37 -5.021 0.552 -10.651 1.00 1.06 H new ATOM 0 HD21 ASN A 37 -3.933 -1.601 -13.581 1.00 3.39 H new ATOM 0 HD22 ASN A 37 -3.130 -0.925 -12.160 1.00 3.39 H new ATOM 589 N ALA A 38 -4.876 -1.324 -7.430 1.00 0.66 N ATOM 590 CA ALA A 38 -4.990 -0.829 -6.026 1.00 0.61 C ATOM 591 C ALA A 38 -3.601 -0.722 -5.388 1.00 0.56 C ATOM 592 O ALA A 38 -3.356 0.135 -4.560 1.00 0.59 O ATOM 593 CB ALA A 38 -5.832 -1.817 -5.214 1.00 0.69 C ATOM 0 H ALA A 38 -5.347 -2.210 -7.613 1.00 0.66 H new ATOM 0 HA ALA A 38 -5.460 0.155 -6.033 1.00 0.61 H new ATOM 0 HB1 ALA A 38 -5.920 -1.462 -4.187 1.00 0.69 H new ATOM 0 HB2 ALA A 38 -6.825 -1.898 -5.656 1.00 0.69 H new ATOM 0 HB3 ALA A 38 -5.351 -2.795 -5.220 1.00 0.69 H new ATOM 599 N TYR A 39 -2.701 -1.599 -5.751 1.00 0.58 N ATOM 600 CA TYR A 39 -1.326 -1.574 -5.150 1.00 0.61 C ATOM 601 C TYR A 39 -0.432 -0.611 -5.931 1.00 0.60 C ATOM 602 O TYR A 39 0.507 -0.055 -5.396 1.00 0.59 O ATOM 603 CB TYR A 39 -0.685 -2.977 -5.190 1.00 0.68 C ATOM 604 CG TYR A 39 -1.745 -4.055 -5.118 1.00 0.71 C ATOM 605 CD1 TYR A 39 -2.593 -4.127 -4.010 1.00 1.65 C ATOM 606 CD2 TYR A 39 -1.884 -4.969 -6.168 1.00 1.65 C ATOM 607 CE1 TYR A 39 -3.582 -5.114 -3.949 1.00 1.71 C ATOM 608 CE2 TYR A 39 -2.870 -5.957 -6.106 1.00 1.63 C ATOM 609 CZ TYR A 39 -3.721 -6.031 -4.998 1.00 0.82 C ATOM 610 OH TYR A 39 -4.694 -7.007 -4.937 1.00 0.91 O ATOM 0 H TYR A 39 -2.856 -2.335 -6.440 1.00 0.58 H new ATOM 0 HA TYR A 39 -1.419 -1.247 -4.114 1.00 0.61 H new ATOM 0 HB2 TYR A 39 -0.106 -3.091 -6.106 1.00 0.68 H new ATOM 0 HB3 TYR A 39 0.010 -3.088 -4.358 1.00 0.68 H new ATOM 0 HD1 TYR A 39 -2.485 -3.420 -3.200 1.00 1.65 H new ATOM 0 HD2 TYR A 39 -1.230 -4.911 -7.025 1.00 1.65 H new ATOM 0 HE1 TYR A 39 -4.238 -5.169 -3.093 1.00 1.71 H new ATOM 0 HE2 TYR A 39 -2.975 -6.665 -6.915 1.00 1.63 H new ATOM 0 HH TYR A 39 -5.031 -7.076 -4.019 1.00 0.91 H new ATOM 620 N ARG A 40 -0.707 -0.425 -7.194 1.00 0.68 N ATOM 621 CA ARG A 40 0.132 0.487 -8.021 1.00 0.74 C ATOM 622 C ARG A 40 -0.076 1.939 -7.574 1.00 0.73 C ATOM 623 O ARG A 40 0.852 2.609 -7.163 1.00 0.82 O ATOM 624 CB ARG A 40 -0.267 0.332 -9.486 1.00 0.82 C ATOM 625 CG ARG A 40 0.788 0.995 -10.377 1.00 0.94 C ATOM 626 CD ARG A 40 2.050 0.124 -10.424 1.00 1.49 C ATOM 627 NE ARG A 40 3.262 0.965 -10.129 1.00 2.15 N ATOM 628 CZ ARG A 40 3.531 2.072 -10.789 1.00 2.21 C ATOM 629 NH1 ARG A 40 2.865 2.405 -11.870 1.00 2.51 N ATOM 630 NH2 ARG A 40 4.522 2.824 -10.394 1.00 3.52 N ATOM 0 H ARG A 40 -1.480 -0.868 -7.690 1.00 0.68 H new ATOM 0 HA ARG A 40 1.184 0.231 -7.897 1.00 0.74 H new ATOM 0 HB2 ARG A 40 -0.360 -0.724 -9.739 1.00 0.82 H new ATOM 0 HB3 ARG A 40 -1.242 0.788 -9.658 1.00 0.82 H new ATOM 0 HG2 ARG A 40 0.393 1.133 -11.383 1.00 0.94 H new ATOM 0 HG3 ARG A 40 1.032 1.985 -9.992 1.00 0.94 H new ATOM 0 HD2 ARG A 40 1.972 -0.685 -9.697 1.00 1.49 H new ATOM 0 HD3 ARG A 40 2.147 -0.338 -11.406 1.00 1.49 H new ATOM 0 HE ARG A 40 3.899 0.667 -9.390 1.00 2.15 H new ATOM 0 HH11 ARG A 40 2.120 1.801 -12.216 1.00 2.51 H new ATOM 0 HH12 ARG A 40 3.093 3.268 -12.364 1.00 2.51 H new ATOM 0 HH21 ARG A 40 5.077 2.551 -9.583 1.00 3.52 H new ATOM 0 HH22 ARG A 40 4.741 3.684 -10.896 1.00 3.52 H new ATOM 644 N LYS A 41 -1.286 2.427 -7.663 1.00 0.82 N ATOM 645 CA LYS A 41 -1.567 3.836 -7.259 1.00 0.90 C ATOM 646 C LYS A 41 -1.382 3.999 -5.746 1.00 0.77 C ATOM 647 O LYS A 41 -0.901 5.019 -5.283 1.00 0.73 O ATOM 648 CB LYS A 41 -3.007 4.195 -7.635 1.00 1.08 C ATOM 649 CG LYS A 41 -3.080 4.509 -9.130 1.00 2.02 C ATOM 650 CD LYS A 41 -4.525 4.839 -9.513 1.00 2.20 C ATOM 651 CE LYS A 41 -4.602 5.133 -11.013 1.00 3.27 C ATOM 652 NZ LYS A 41 -5.998 5.511 -11.373 1.00 3.66 N ATOM 0 H LYS A 41 -2.096 1.907 -8.000 1.00 0.82 H new ATOM 0 HA LYS A 41 -0.873 4.499 -7.776 1.00 0.90 H new ATOM 0 HB2 LYS A 41 -3.674 3.368 -7.393 1.00 1.08 H new ATOM 0 HB3 LYS A 41 -3.342 5.055 -7.055 1.00 1.08 H new ATOM 0 HG2 LYS A 41 -2.429 5.350 -9.368 1.00 2.02 H new ATOM 0 HG3 LYS A 41 -2.725 3.657 -9.709 1.00 2.02 H new ATOM 0 HD2 LYS A 41 -5.179 4.004 -9.261 1.00 2.20 H new ATOM 0 HD3 LYS A 41 -4.875 5.700 -8.944 1.00 2.20 H new ATOM 0 HE2 LYS A 41 -3.917 5.940 -11.272 1.00 3.27 H new ATOM 0 HE3 LYS A 41 -4.292 4.257 -11.583 1.00 3.27 H new ATOM 0 HZ1 LYS A 41 -6.052 5.711 -12.392 1.00 3.66 H new ATOM 0 HZ2 LYS A 41 -6.641 4.728 -11.140 1.00 3.66 H new ATOM 0 HZ3 LYS A 41 -6.277 6.359 -10.839 1.00 3.66 H new ATOM 666 N ALA A 42 -1.762 3.011 -4.970 1.00 0.73 N ATOM 667 CA ALA A 42 -1.612 3.123 -3.486 1.00 0.68 C ATOM 668 C ALA A 42 -0.146 3.361 -3.124 1.00 0.56 C ATOM 669 O ALA A 42 0.183 4.340 -2.504 1.00 0.93 O ATOM 670 CB ALA A 42 -2.096 1.841 -2.804 1.00 0.71 C ATOM 0 H ALA A 42 -2.168 2.135 -5.300 1.00 0.73 H new ATOM 0 HA ALA A 42 -2.215 3.964 -3.142 1.00 0.68 H new ATOM 0 HB1 ALA A 42 -1.981 1.937 -1.724 1.00 0.71 H new ATOM 0 HB2 ALA A 42 -3.146 1.676 -3.043 1.00 0.71 H new ATOM 0 HB3 ALA A 42 -1.506 0.996 -3.158 1.00 0.71 H new ATOM 676 N ALA A 43 0.728 2.463 -3.502 1.00 0.44 N ATOM 677 CA ALA A 43 2.185 2.615 -3.175 1.00 0.51 C ATOM 678 C ALA A 43 2.718 3.984 -3.621 1.00 0.49 C ATOM 679 O ALA A 43 3.597 4.542 -2.994 1.00 0.63 O ATOM 680 CB ALA A 43 2.966 1.512 -3.890 1.00 0.72 C ATOM 0 H ALA A 43 0.495 1.621 -4.029 1.00 0.44 H new ATOM 0 HA ALA A 43 2.310 2.539 -2.095 1.00 0.51 H new ATOM 0 HB1 ALA A 43 4.027 1.611 -3.661 1.00 0.72 H new ATOM 0 HB2 ALA A 43 2.611 0.538 -3.553 1.00 0.72 H new ATOM 0 HB3 ALA A 43 2.817 1.600 -4.966 1.00 0.72 H new ATOM 686 N SER A 44 2.210 4.515 -4.702 1.00 0.52 N ATOM 687 CA SER A 44 2.706 5.837 -5.194 1.00 0.55 C ATOM 688 C SER A 44 2.448 6.926 -4.147 1.00 0.42 C ATOM 689 O SER A 44 3.242 7.832 -3.976 1.00 0.43 O ATOM 690 CB SER A 44 1.979 6.200 -6.490 1.00 0.72 C ATOM 691 OG SER A 44 2.558 7.377 -7.039 1.00 1.68 O ATOM 0 H SER A 44 1.473 4.092 -5.266 1.00 0.52 H new ATOM 0 HA SER A 44 3.779 5.767 -5.375 1.00 0.55 H new ATOM 0 HB2 SER A 44 2.051 5.379 -7.203 1.00 0.72 H new ATOM 0 HB3 SER A 44 0.919 6.360 -6.293 1.00 0.72 H new ATOM 0 HG SER A 44 2.096 7.612 -7.871 1.00 1.68 H new ATOM 697 N VAL A 45 1.331 6.861 -3.470 1.00 0.42 N ATOM 698 CA VAL A 45 0.996 7.908 -2.456 1.00 0.47 C ATOM 699 C VAL A 45 1.525 7.537 -1.058 1.00 0.49 C ATOM 700 O VAL A 45 1.717 8.410 -0.231 1.00 0.69 O ATOM 701 CB VAL A 45 -0.533 8.065 -2.398 1.00 0.67 C ATOM 702 CG1 VAL A 45 -1.166 6.709 -2.086 1.00 0.73 C ATOM 703 CG2 VAL A 45 -0.933 9.080 -1.311 1.00 0.77 C ATOM 0 H VAL A 45 0.633 6.125 -3.576 1.00 0.42 H new ATOM 0 HA VAL A 45 1.471 8.843 -2.754 1.00 0.47 H new ATOM 0 HB VAL A 45 -0.887 8.430 -3.362 1.00 0.67 H new ATOM 0 HG11 VAL A 45 -2.250 6.815 -2.044 1.00 0.73 H new ATOM 0 HG12 VAL A 45 -0.901 5.996 -2.866 1.00 0.73 H new ATOM 0 HG13 VAL A 45 -0.799 6.349 -1.125 1.00 0.73 H new ATOM 0 HG21 VAL A 45 -2.018 9.177 -1.286 1.00 0.77 H new ATOM 0 HG22 VAL A 45 -0.577 8.733 -0.341 1.00 0.77 H new ATOM 0 HG23 VAL A 45 -0.487 10.049 -1.536 1.00 0.77 H new ATOM 713 N ILE A 46 1.738 6.275 -0.767 1.00 0.52 N ATOM 714 CA ILE A 46 2.223 5.921 0.611 1.00 0.78 C ATOM 715 C ILE A 46 3.757 5.887 0.649 1.00 0.73 C ATOM 716 O ILE A 46 4.337 5.818 1.712 1.00 1.00 O ATOM 717 CB ILE A 46 1.669 4.559 1.137 1.00 1.17 C ATOM 718 CG1 ILE A 46 0.789 3.846 0.088 1.00 1.42 C ATOM 719 CG2 ILE A 46 0.839 4.826 2.406 1.00 3.18 C ATOM 720 CD1 ILE A 46 0.221 2.529 0.633 1.00 1.85 C ATOM 0 H ILE A 46 1.602 5.490 -1.404 1.00 0.52 H new ATOM 0 HA ILE A 46 1.841 6.702 1.269 1.00 0.78 H new ATOM 0 HB ILE A 46 2.514 3.905 1.352 1.00 1.17 H new ATOM 0 HG12 ILE A 46 -0.030 4.502 -0.208 1.00 1.42 H new ATOM 0 HG13 ILE A 46 1.378 3.647 -0.808 1.00 1.42 H new ATOM 0 HG21 ILE A 46 0.444 3.884 2.787 1.00 3.18 H new ATOM 0 HG22 ILE A 46 1.472 5.288 3.164 1.00 3.18 H new ATOM 0 HG23 ILE A 46 0.013 5.495 2.166 1.00 3.18 H new ATOM 0 HD11 ILE A 46 -0.393 2.054 -0.132 1.00 1.85 H new ATOM 0 HD12 ILE A 46 1.041 1.864 0.905 1.00 1.85 H new ATOM 0 HD13 ILE A 46 -0.388 2.732 1.514 1.00 1.85 H new ATOM 732 N ALA A 47 4.418 5.922 -0.481 1.00 0.79 N ATOM 733 CA ALA A 47 5.911 5.879 -0.471 1.00 0.79 C ATOM 734 C ALA A 47 6.473 7.301 -0.403 1.00 0.66 C ATOM 735 O ALA A 47 7.520 7.534 0.173 1.00 0.67 O ATOM 736 CB ALA A 47 6.408 5.182 -1.737 1.00 0.82 C ATOM 0 H ALA A 47 3.990 5.978 -1.405 1.00 0.79 H new ATOM 0 HA ALA A 47 6.251 5.324 0.403 1.00 0.79 H new ATOM 0 HB1 ALA A 47 7.498 5.150 -1.731 1.00 0.82 H new ATOM 0 HB2 ALA A 47 6.015 4.166 -1.771 1.00 0.82 H new ATOM 0 HB3 ALA A 47 6.066 5.732 -2.613 1.00 0.82 H new ATOM 742 N LYS A 48 5.785 8.251 -0.980 1.00 0.61 N ATOM 743 CA LYS A 48 6.271 9.662 -0.946 1.00 0.61 C ATOM 744 C LYS A 48 5.928 10.294 0.409 1.00 0.82 C ATOM 745 O LYS A 48 6.572 11.227 0.848 1.00 1.06 O ATOM 746 CB LYS A 48 5.595 10.461 -2.063 1.00 0.68 C ATOM 747 CG LYS A 48 6.453 10.399 -3.329 1.00 1.61 C ATOM 748 CD LYS A 48 5.881 11.351 -4.383 1.00 1.90 C ATOM 749 CE LYS A 48 6.599 12.703 -4.306 1.00 2.42 C ATOM 750 NZ LYS A 48 7.550 12.827 -5.447 1.00 3.48 N ATOM 0 H LYS A 48 4.904 8.110 -1.475 1.00 0.61 H new ATOM 0 HA LYS A 48 7.352 9.674 -1.089 1.00 0.61 H new ATOM 0 HB2 LYS A 48 4.603 10.057 -2.264 1.00 0.68 H new ATOM 0 HB3 LYS A 48 5.461 11.497 -1.753 1.00 0.68 H new ATOM 0 HG2 LYS A 48 7.482 10.673 -3.097 1.00 1.61 H new ATOM 0 HG3 LYS A 48 6.474 9.381 -3.717 1.00 1.61 H new ATOM 0 HD2 LYS A 48 6.001 10.921 -5.378 1.00 1.90 H new ATOM 0 HD3 LYS A 48 4.812 11.487 -4.221 1.00 1.90 H new ATOM 0 HE2 LYS A 48 5.872 13.515 -4.335 1.00 2.42 H new ATOM 0 HE3 LYS A 48 7.135 12.789 -3.361 1.00 2.42 H new ATOM 0 HZ1 LYS A 48 8.037 13.744 -5.395 1.00 3.48 H new ATOM 0 HZ2 LYS A 48 8.251 12.060 -5.400 1.00 3.48 H new ATOM 0 HZ3 LYS A 48 7.027 12.764 -6.344 1.00 3.48 H new ATOM 764 N TYR A 49 4.910 9.795 1.068 1.00 0.91 N ATOM 765 CA TYR A 49 4.509 10.361 2.387 1.00 1.28 C ATOM 766 C TYR A 49 5.159 9.526 3.534 1.00 1.28 C ATOM 767 O TYR A 49 5.676 8.454 3.282 1.00 1.40 O ATOM 768 CB TYR A 49 2.951 10.445 2.403 1.00 2.29 C ATOM 769 CG TYR A 49 2.283 9.582 3.453 1.00 1.18 C ATOM 770 CD1 TYR A 49 2.304 8.201 3.323 1.00 1.99 C ATOM 771 CD2 TYR A 49 1.612 10.171 4.527 1.00 1.98 C ATOM 772 CE1 TYR A 49 1.664 7.403 4.272 1.00 2.88 C ATOM 773 CE2 TYR A 49 0.968 9.382 5.474 1.00 1.37 C ATOM 774 CZ TYR A 49 0.992 7.990 5.350 1.00 1.92 C ATOM 775 OH TYR A 49 0.356 7.199 6.283 1.00 3.04 O ATOM 0 H TYR A 49 4.338 9.015 0.744 1.00 0.91 H new ATOM 0 HA TYR A 49 4.877 11.374 2.551 1.00 1.28 H new ATOM 0 HB2 TYR A 49 2.658 11.482 2.564 1.00 2.29 H new ATOM 0 HB3 TYR A 49 2.575 10.156 1.422 1.00 2.29 H new ATOM 0 HD1 TYR A 49 2.815 7.744 2.488 1.00 1.99 H new ATOM 0 HD2 TYR A 49 1.593 11.247 4.623 1.00 1.98 H new ATOM 0 HE1 TYR A 49 1.687 6.328 4.174 1.00 2.88 H new ATOM 0 HE2 TYR A 49 0.451 9.843 6.302 1.00 1.37 H new ATOM 0 HH TYR A 49 1.015 6.847 6.917 1.00 3.04 H new ATOM 785 N PRO A 50 5.167 10.067 4.750 1.00 1.45 N ATOM 786 CA PRO A 50 5.806 9.428 5.932 1.00 1.81 C ATOM 787 C PRO A 50 5.677 7.896 5.988 1.00 1.82 C ATOM 788 O PRO A 50 6.502 7.247 6.597 1.00 1.96 O ATOM 789 CB PRO A 50 5.123 10.091 7.134 1.00 2.25 C ATOM 790 CG PRO A 50 4.390 11.352 6.607 1.00 1.97 C ATOM 791 CD PRO A 50 4.524 11.358 5.074 1.00 1.60 C ATOM 0 HA PRO A 50 6.885 9.579 5.903 1.00 1.81 H new ATOM 0 HB2 PRO A 50 4.418 9.404 7.603 1.00 2.25 H new ATOM 0 HB3 PRO A 50 5.857 10.362 7.893 1.00 2.25 H new ATOM 0 HG2 PRO A 50 3.340 11.336 6.900 1.00 1.97 H new ATOM 0 HG3 PRO A 50 4.826 12.255 7.034 1.00 1.97 H new ATOM 0 HD2 PRO A 50 3.551 11.448 4.592 1.00 1.60 H new ATOM 0 HD3 PRO A 50 5.128 12.198 4.732 1.00 1.60 H new ATOM 799 N HIS A 51 4.666 7.317 5.386 1.00 1.75 N ATOM 800 CA HIS A 51 4.494 5.823 5.416 1.00 1.84 C ATOM 801 C HIS A 51 4.638 5.281 6.850 1.00 1.61 C ATOM 802 O HIS A 51 4.531 6.015 7.813 1.00 2.14 O ATOM 803 CB HIS A 51 5.510 5.151 4.457 1.00 2.14 C ATOM 804 CG HIS A 51 6.904 5.109 5.040 1.00 1.87 C ATOM 805 ND1 HIS A 51 7.513 4.229 5.898 1.00 2.37 N flip ATOM 806 CD2 HIS A 51 7.859 6.067 4.739 1.00 3.09 C flip ATOM 807 CE1 HIS A 51 8.826 4.631 6.127 1.00 3.10 C flip ATOM 808 NE2 HIS A 51 8.982 5.744 5.405 1.00 3.80 N flip ATOM 0 H HIS A 51 3.943 7.818 4.869 1.00 1.75 H new ATOM 0 HA HIS A 51 3.488 5.581 5.075 1.00 1.84 H new ATOM 0 HB2 HIS A 51 5.180 4.136 4.234 1.00 2.14 H new ATOM 0 HB3 HIS A 51 5.529 5.694 3.512 1.00 2.14 H new ATOM 0 HD2 HIS A 51 7.726 6.918 4.088 1.00 3.09 H new ATOM 0 HE1 HIS A 51 9.561 4.147 6.754 1.00 3.10 H new ATOM 0 HE2 HIS A 51 9.847 6.283 5.364 1.00 3.80 H new ATOM 816 N LYS A 52 4.879 4.000 6.987 1.00 1.26 N ATOM 817 CA LYS A 52 5.034 3.384 8.344 1.00 1.14 C ATOM 818 C LYS A 52 3.855 3.779 9.246 1.00 1.20 C ATOM 819 O LYS A 52 3.875 4.812 9.888 1.00 1.74 O ATOM 820 CB LYS A 52 6.343 3.865 8.976 1.00 1.42 C ATOM 821 CG LYS A 52 6.582 3.123 10.294 1.00 1.84 C ATOM 822 CD LYS A 52 7.333 4.037 11.264 1.00 2.27 C ATOM 823 CE LYS A 52 6.327 4.822 12.109 1.00 3.64 C ATOM 824 NZ LYS A 52 7.034 5.474 13.246 1.00 4.35 N ATOM 0 H LYS A 52 4.976 3.347 6.209 1.00 1.26 H new ATOM 0 HA LYS A 52 5.052 2.299 8.240 1.00 1.14 H new ATOM 0 HB2 LYS A 52 7.174 3.690 8.293 1.00 1.42 H new ATOM 0 HB3 LYS A 52 6.299 4.939 9.155 1.00 1.42 H new ATOM 0 HG2 LYS A 52 5.631 2.816 10.729 1.00 1.84 H new ATOM 0 HG3 LYS A 52 7.157 2.215 10.114 1.00 1.84 H new ATOM 0 HD2 LYS A 52 7.982 3.445 11.909 1.00 2.27 H new ATOM 0 HD3 LYS A 52 7.974 4.724 10.711 1.00 2.27 H new ATOM 0 HE2 LYS A 52 5.830 5.574 11.496 1.00 3.64 H new ATOM 0 HE3 LYS A 52 5.552 4.154 12.484 1.00 3.64 H new ATOM 0 HZ1 LYS A 52 6.350 6.007 13.820 1.00 4.35 H new ATOM 0 HZ2 LYS A 52 7.488 4.747 13.835 1.00 4.35 H new ATOM 0 HZ3 LYS A 52 7.758 6.123 12.878 1.00 4.35 H new ATOM 838 N ILE A 53 2.835 2.962 9.298 1.00 1.69 N ATOM 839 CA ILE A 53 1.656 3.284 10.155 1.00 2.01 C ATOM 840 C ILE A 53 1.493 2.207 11.228 1.00 2.15 C ATOM 841 O ILE A 53 1.890 1.073 11.043 1.00 2.17 O ATOM 842 CB ILE A 53 0.395 3.340 9.290 1.00 2.18 C ATOM 843 CG1 ILE A 53 0.261 2.037 8.498 1.00 2.62 C ATOM 844 CG2 ILE A 53 0.494 4.517 8.317 1.00 2.06 C ATOM 845 CD1 ILE A 53 -1.215 1.771 8.198 1.00 3.26 C ATOM 0 H ILE A 53 2.768 2.084 8.783 1.00 1.69 H new ATOM 0 HA ILE A 53 1.810 4.251 10.634 1.00 2.01 H new ATOM 0 HB ILE A 53 -0.478 3.469 9.930 1.00 2.18 H new ATOM 0 HG12 ILE A 53 0.825 2.105 7.568 1.00 2.62 H new ATOM 0 HG13 ILE A 53 0.682 1.208 9.067 1.00 2.62 H new ATOM 0 HG21 ILE A 53 -0.404 4.556 7.701 1.00 2.06 H new ATOM 0 HG22 ILE A 53 0.590 5.446 8.879 1.00 2.06 H new ATOM 0 HG23 ILE A 53 1.367 4.388 7.677 1.00 2.06 H new ATOM 0 HD11 ILE A 53 -1.310 0.843 7.634 1.00 3.26 H new ATOM 0 HD12 ILE A 53 -1.767 1.685 9.134 1.00 3.26 H new ATOM 0 HD13 ILE A 53 -1.621 2.595 7.612 1.00 3.26 H new ATOM 857 N LYS A 54 0.910 2.555 12.347 1.00 2.49 N ATOM 858 CA LYS A 54 0.715 1.557 13.438 1.00 2.72 C ATOM 859 C LYS A 54 -0.637 0.863 13.255 1.00 3.00 C ATOM 860 O LYS A 54 -0.750 -0.340 13.398 1.00 3.53 O ATOM 861 CB LYS A 54 0.748 2.266 14.794 1.00 3.08 C ATOM 862 CG LYS A 54 1.426 1.364 15.827 1.00 4.12 C ATOM 863 CD LYS A 54 0.938 1.736 17.229 1.00 4.76 C ATOM 864 CE LYS A 54 1.256 0.597 18.199 1.00 6.17 C ATOM 865 NZ LYS A 54 1.531 1.160 19.552 1.00 6.38 N ATOM 0 H LYS A 54 0.560 3.491 12.551 1.00 2.49 H new ATOM 0 HA LYS A 54 1.513 0.816 13.400 1.00 2.72 H new ATOM 0 HB2 LYS A 54 1.288 3.209 14.710 1.00 3.08 H new ATOM 0 HB3 LYS A 54 -0.266 2.506 15.115 1.00 3.08 H new ATOM 0 HG2 LYS A 54 1.199 0.319 15.617 1.00 4.12 H new ATOM 0 HG3 LYS A 54 2.509 1.474 15.766 1.00 4.12 H new ATOM 0 HD2 LYS A 54 1.420 2.656 17.561 1.00 4.76 H new ATOM 0 HD3 LYS A 54 -0.135 1.926 17.214 1.00 4.76 H new ATOM 0 HE2 LYS A 54 0.419 -0.099 18.246 1.00 6.17 H new ATOM 0 HE3 LYS A 54 2.120 0.034 17.845 1.00 6.17 H new ATOM 0 HZ1 LYS A 54 1.747 0.386 20.213 1.00 6.38 H new ATOM 0 HZ2 LYS A 54 2.343 1.808 19.500 1.00 6.38 H new ATOM 0 HZ3 LYS A 54 0.695 1.679 19.889 1.00 6.38 H new ATOM 879 N SER A 55 -1.659 1.616 12.940 1.00 2.90 N ATOM 880 CA SER A 55 -3.009 1.011 12.743 1.00 3.25 C ATOM 881 C SER A 55 -3.514 1.343 11.336 1.00 2.59 C ATOM 882 O SER A 55 -3.520 0.500 10.458 1.00 3.52 O ATOM 883 CB SER A 55 -3.979 1.579 13.782 1.00 3.89 C ATOM 884 OG SER A 55 -5.311 1.237 13.418 1.00 5.19 O ATOM 0 H SER A 55 -1.616 2.627 12.810 1.00 2.90 H new ATOM 0 HA SER A 55 -2.945 -0.071 12.861 1.00 3.25 H new ATOM 0 HB2 SER A 55 -3.746 1.181 14.770 1.00 3.89 H new ATOM 0 HB3 SER A 55 -3.873 2.662 13.842 1.00 3.89 H new ATOM 0 HG SER A 55 -5.935 1.598 14.082 1.00 5.19 H new ATOM 890 N GLY A 56 -3.931 2.564 11.118 1.00 1.55 N ATOM 891 CA GLY A 56 -4.434 2.961 9.769 1.00 1.47 C ATOM 892 C GLY A 56 -5.012 4.376 9.833 1.00 1.21 C ATOM 893 O GLY A 56 -6.027 4.667 9.228 1.00 1.82 O ATOM 0 H GLY A 56 -3.945 3.305 11.819 1.00 1.55 H new ATOM 0 HA2 GLY A 56 -3.624 2.921 9.041 1.00 1.47 H new ATOM 0 HA3 GLY A 56 -5.198 2.260 9.434 1.00 1.47 H new ATOM 897 N ALA A 57 -4.372 5.257 10.560 1.00 1.31 N ATOM 898 CA ALA A 57 -4.878 6.656 10.668 1.00 1.79 C ATOM 899 C ALA A 57 -4.252 7.512 9.564 1.00 1.58 C ATOM 900 O ALA A 57 -4.944 8.173 8.812 1.00 1.51 O ATOM 901 CB ALA A 57 -4.498 7.231 12.035 1.00 2.46 C ATOM 0 H ALA A 57 -3.518 5.065 11.084 1.00 1.31 H new ATOM 0 HA ALA A 57 -5.963 6.659 10.560 1.00 1.79 H new ATOM 0 HB1 ALA A 57 -4.867 8.253 12.115 1.00 2.46 H new ATOM 0 HB2 ALA A 57 -4.942 6.622 12.822 1.00 2.46 H new ATOM 0 HB3 ALA A 57 -3.413 7.228 12.142 1.00 2.46 H new ATOM 907 N GLU A 58 -2.947 7.503 9.464 1.00 1.54 N ATOM 908 CA GLU A 58 -2.264 8.314 8.414 1.00 1.40 C ATOM 909 C GLU A 58 -2.669 7.805 7.028 1.00 1.23 C ATOM 910 O GLU A 58 -3.075 8.568 6.167 1.00 1.09 O ATOM 911 CB GLU A 58 -0.749 8.192 8.585 1.00 1.51 C ATOM 912 CG GLU A 58 -0.348 8.712 9.967 1.00 1.97 C ATOM 913 CD GLU A 58 1.158 8.979 9.995 1.00 2.68 C ATOM 914 OE1 GLU A 58 1.896 8.063 10.316 1.00 3.32 O ATOM 915 OE2 GLU A 58 1.547 10.097 9.695 1.00 3.63 O ATOM 0 H GLU A 58 -2.324 6.966 10.067 1.00 1.54 H new ATOM 0 HA GLU A 58 -2.557 9.359 8.512 1.00 1.40 H new ATOM 0 HB2 GLU A 58 -0.442 7.152 8.473 1.00 1.51 H new ATOM 0 HB3 GLU A 58 -0.238 8.761 7.808 1.00 1.51 H new ATOM 0 HG2 GLU A 58 -0.895 9.627 10.196 1.00 1.97 H new ATOM 0 HG3 GLU A 58 -0.613 7.983 10.733 1.00 1.97 H new ATOM 922 N ALA A 59 -2.569 6.517 6.803 1.00 1.35 N ATOM 923 CA ALA A 59 -2.953 5.951 5.471 1.00 1.24 C ATOM 924 C ALA A 59 -4.395 6.351 5.132 1.00 1.20 C ATOM 925 O ALA A 59 -4.778 6.402 3.978 1.00 1.13 O ATOM 926 CB ALA A 59 -2.844 4.426 5.513 1.00 1.40 C ATOM 0 H ALA A 59 -2.238 5.833 7.484 1.00 1.35 H new ATOM 0 HA ALA A 59 -2.282 6.344 4.708 1.00 1.24 H new ATOM 0 HB1 ALA A 59 -3.124 4.014 4.543 1.00 1.40 H new ATOM 0 HB2 ALA A 59 -1.818 4.141 5.746 1.00 1.40 H new ATOM 0 HB3 ALA A 59 -3.513 4.034 6.280 1.00 1.40 H new ATOM 932 N LYS A 60 -5.193 6.643 6.133 1.00 1.37 N ATOM 933 CA LYS A 60 -6.604 7.047 5.878 1.00 1.47 C ATOM 934 C LYS A 60 -6.627 8.448 5.265 1.00 1.28 C ATOM 935 O LYS A 60 -7.376 8.716 4.343 1.00 1.28 O ATOM 936 CB LYS A 60 -7.381 7.052 7.197 1.00 1.79 C ATOM 937 CG LYS A 60 -8.867 6.821 6.915 1.00 1.97 C ATOM 938 CD LYS A 60 -9.483 6.005 8.053 1.00 2.23 C ATOM 939 CE LYS A 60 -10.824 5.424 7.598 1.00 2.34 C ATOM 940 NZ LYS A 60 -11.499 4.769 8.754 1.00 3.03 N ATOM 0 H LYS A 60 -4.922 6.617 7.116 1.00 1.37 H new ATOM 0 HA LYS A 60 -7.067 6.340 5.189 1.00 1.47 H new ATOM 0 HB2 LYS A 60 -7.000 6.274 7.859 1.00 1.79 H new ATOM 0 HB3 LYS A 60 -7.241 8.003 7.710 1.00 1.79 H new ATOM 0 HG2 LYS A 60 -9.382 7.777 6.819 1.00 1.97 H new ATOM 0 HG3 LYS A 60 -8.991 6.295 5.968 1.00 1.97 H new ATOM 0 HD2 LYS A 60 -8.807 5.201 8.346 1.00 2.23 H new ATOM 0 HD3 LYS A 60 -9.627 6.636 8.930 1.00 2.23 H new ATOM 0 HE2 LYS A 60 -11.457 6.214 7.194 1.00 2.34 H new ATOM 0 HE3 LYS A 60 -10.667 4.701 6.798 1.00 2.34 H new ATOM 0 HZ1 LYS A 60 -12.410 4.374 8.446 1.00 3.03 H new ATOM 0 HZ2 LYS A 60 -10.896 4.005 9.120 1.00 3.03 H new ATOM 0 HZ3 LYS A 60 -11.662 5.471 9.504 1.00 3.03 H new ATOM 954 N LYS A 61 -5.811 9.348 5.766 1.00 1.22 N ATOM 955 CA LYS A 61 -5.786 10.733 5.207 1.00 1.16 C ATOM 956 C LYS A 61 -5.390 10.681 3.721 1.00 0.95 C ATOM 957 O LYS A 61 -5.717 11.567 2.955 1.00 1.06 O ATOM 958 CB LYS A 61 -4.808 11.616 6.026 1.00 1.32 C ATOM 959 CG LYS A 61 -3.353 11.464 5.544 1.00 1.48 C ATOM 960 CD LYS A 61 -2.395 11.603 6.732 1.00 1.95 C ATOM 961 CE LYS A 61 -1.157 12.392 6.302 1.00 2.39 C ATOM 962 NZ LYS A 61 -0.334 12.721 7.502 1.00 3.38 N ATOM 0 H LYS A 61 -5.164 9.180 6.536 1.00 1.22 H new ATOM 0 HA LYS A 61 -6.778 11.179 5.279 1.00 1.16 H new ATOM 0 HB2 LYS A 61 -5.109 12.661 5.946 1.00 1.32 H new ATOM 0 HB3 LYS A 61 -4.871 11.345 7.080 1.00 1.32 H new ATOM 0 HG2 LYS A 61 -3.218 10.493 5.068 1.00 1.48 H new ATOM 0 HG3 LYS A 61 -3.128 12.221 4.793 1.00 1.48 H new ATOM 0 HD2 LYS A 61 -2.894 12.111 7.557 1.00 1.95 H new ATOM 0 HD3 LYS A 61 -2.103 10.617 7.094 1.00 1.95 H new ATOM 0 HE2 LYS A 61 -0.569 11.808 5.594 1.00 2.39 H new ATOM 0 HE3 LYS A 61 -1.456 13.307 5.791 1.00 2.39 H new ATOM 0 HZ1 LYS A 61 0.508 13.257 7.209 1.00 3.38 H new ATOM 0 HZ2 LYS A 61 -0.897 13.294 8.163 1.00 3.38 H new ATOM 0 HZ3 LYS A 61 -0.038 11.842 7.972 1.00 3.38 H new ATOM 976 N LEU A 62 -4.686 9.644 3.313 1.00 0.79 N ATOM 977 CA LEU A 62 -4.263 9.521 1.875 1.00 0.87 C ATOM 978 C LEU A 62 -5.485 9.736 0.948 1.00 1.24 C ATOM 979 O LEU A 62 -6.607 9.568 1.383 1.00 2.16 O ATOM 980 CB LEU A 62 -3.680 8.123 1.613 1.00 1.11 C ATOM 981 CG LEU A 62 -2.541 7.805 2.593 1.00 1.11 C ATOM 982 CD1 LEU A 62 -1.965 6.429 2.258 1.00 1.49 C ATOM 983 CD2 LEU A 62 -1.423 8.847 2.483 1.00 1.11 C ATOM 0 H LEU A 62 -4.386 8.877 3.915 1.00 0.79 H new ATOM 0 HA LEU A 62 -3.505 10.277 1.670 1.00 0.87 H new ATOM 0 HB2 LEU A 62 -4.466 7.374 1.709 1.00 1.11 H new ATOM 0 HB3 LEU A 62 -3.309 8.066 0.589 1.00 1.11 H new ATOM 0 HG LEU A 62 -2.939 7.819 3.607 1.00 1.11 H new ATOM 0 HD11 LEU A 62 -1.155 6.195 2.949 1.00 1.49 H new ATOM 0 HD12 LEU A 62 -2.747 5.675 2.347 1.00 1.49 H new ATOM 0 HD13 LEU A 62 -1.581 6.434 1.238 1.00 1.49 H new ATOM 0 HD21 LEU A 62 -0.627 8.602 3.186 1.00 1.11 H new ATOM 0 HD22 LEU A 62 -1.024 8.847 1.469 1.00 1.11 H new ATOM 0 HD23 LEU A 62 -1.822 9.834 2.716 1.00 1.11 H new ATOM 995 N PRO A 63 -5.246 10.117 -0.296 1.00 1.04 N ATOM 996 CA PRO A 63 -6.341 10.366 -1.255 1.00 1.32 C ATOM 997 C PRO A 63 -7.188 9.105 -1.467 1.00 2.17 C ATOM 998 O PRO A 63 -8.369 9.093 -1.173 1.00 3.98 O ATOM 999 CB PRO A 63 -5.644 10.777 -2.560 1.00 1.65 C ATOM 1000 CG PRO A 63 -4.117 10.780 -2.300 1.00 2.28 C ATOM 1001 CD PRO A 63 -3.890 10.328 -0.850 1.00 1.69 C ATOM 0 HA PRO A 63 -7.025 11.135 -0.895 1.00 1.32 H new ATOM 0 HB2 PRO A 63 -5.894 10.082 -3.362 1.00 1.65 H new ATOM 0 HB3 PRO A 63 -5.979 11.764 -2.878 1.00 1.65 H new ATOM 0 HG2 PRO A 63 -3.610 10.110 -2.994 1.00 2.28 H new ATOM 0 HG3 PRO A 63 -3.704 11.776 -2.459 1.00 2.28 H new ATOM 0 HD2 PRO A 63 -3.301 9.412 -0.810 1.00 1.69 H new ATOM 0 HD3 PRO A 63 -3.345 11.082 -0.282 1.00 1.69 H new ATOM 1009 N GLY A 64 -6.604 8.051 -1.988 1.00 1.67 N ATOM 1010 CA GLY A 64 -7.394 6.806 -2.231 1.00 2.70 C ATOM 1011 C GLY A 64 -6.589 5.565 -1.838 1.00 1.97 C ATOM 1012 O GLY A 64 -6.123 4.826 -2.684 1.00 1.77 O ATOM 0 H GLY A 64 -5.620 8.001 -2.253 1.00 1.67 H new ATOM 0 HA2 GLY A 64 -8.320 6.840 -1.658 1.00 2.70 H new ATOM 0 HA3 GLY A 64 -7.672 6.746 -3.283 1.00 2.70 H new ATOM 1016 N VAL A 65 -6.443 5.320 -0.560 1.00 1.95 N ATOM 1017 CA VAL A 65 -5.689 4.116 -0.096 1.00 1.60 C ATOM 1018 C VAL A 65 -6.236 3.692 1.272 1.00 2.09 C ATOM 1019 O VAL A 65 -5.567 3.809 2.283 1.00 3.09 O ATOM 1020 CB VAL A 65 -4.194 4.446 0.011 1.00 1.46 C ATOM 1021 CG1 VAL A 65 -3.409 3.207 0.458 1.00 1.77 C ATOM 1022 CG2 VAL A 65 -3.671 4.888 -1.354 1.00 1.82 C ATOM 0 H VAL A 65 -6.816 5.906 0.186 1.00 1.95 H new ATOM 0 HA VAL A 65 -5.813 3.301 -0.809 1.00 1.60 H new ATOM 0 HB VAL A 65 -4.064 5.244 0.742 1.00 1.46 H new ATOM 0 HG11 VAL A 65 -2.350 3.454 0.530 1.00 1.77 H new ATOM 0 HG12 VAL A 65 -3.772 2.878 1.432 1.00 1.77 H new ATOM 0 HG13 VAL A 65 -3.546 2.407 -0.270 1.00 1.77 H new ATOM 0 HG21 VAL A 65 -2.609 5.122 -1.278 1.00 1.82 H new ATOM 0 HG22 VAL A 65 -3.815 4.084 -2.076 1.00 1.82 H new ATOM 0 HG23 VAL A 65 -4.215 5.773 -1.683 1.00 1.82 H new ATOM 1032 N GLY A 66 -7.450 3.204 1.305 1.00 1.94 N ATOM 1033 CA GLY A 66 -8.053 2.773 2.599 1.00 2.62 C ATOM 1034 C GLY A 66 -9.378 2.053 2.335 1.00 2.00 C ATOM 1035 O GLY A 66 -9.803 1.913 1.206 1.00 2.30 O ATOM 0 H GLY A 66 -8.050 3.086 0.488 1.00 1.94 H new ATOM 0 HA2 GLY A 66 -7.367 2.111 3.128 1.00 2.62 H new ATOM 0 HA3 GLY A 66 -8.220 3.639 3.240 1.00 2.62 H new ATOM 1039 N THR A 67 -10.027 1.592 3.377 1.00 2.75 N ATOM 1040 CA THR A 67 -11.336 0.870 3.222 1.00 2.67 C ATOM 1041 C THR A 67 -11.214 -0.256 2.185 1.00 2.14 C ATOM 1042 O THR A 67 -12.192 -0.664 1.589 1.00 3.10 O ATOM 1043 CB THR A 67 -12.433 1.852 2.781 1.00 3.38 C ATOM 1044 OG1 THR A 67 -12.236 2.212 1.422 1.00 3.06 O ATOM 1045 CG2 THR A 67 -12.393 3.108 3.656 1.00 4.53 C ATOM 0 H THR A 67 -9.704 1.685 4.340 1.00 2.75 H new ATOM 0 HA THR A 67 -11.602 0.437 4.186 1.00 2.67 H new ATOM 0 HB THR A 67 -13.405 1.371 2.890 1.00 3.38 H new ATOM 0 HG1 THR A 67 -11.391 1.832 1.102 1.00 3.06 H new ATOM 0 HG21 THR A 67 -13.173 3.799 3.337 1.00 4.53 H new ATOM 0 HG22 THR A 67 -12.557 2.831 4.697 1.00 4.53 H new ATOM 0 HG23 THR A 67 -11.420 3.589 3.557 1.00 4.53 H new ATOM 1053 N LYS A 68 -10.024 -0.763 1.974 1.00 1.68 N ATOM 1054 CA LYS A 68 -9.831 -1.867 0.983 1.00 1.37 C ATOM 1055 C LYS A 68 -8.347 -2.232 0.918 1.00 1.12 C ATOM 1056 O LYS A 68 -7.945 -3.307 1.323 1.00 1.17 O ATOM 1057 CB LYS A 68 -10.304 -1.411 -0.404 1.00 2.15 C ATOM 1058 CG LYS A 68 -10.987 -2.578 -1.121 1.00 2.28 C ATOM 1059 CD LYS A 68 -11.249 -2.201 -2.580 1.00 3.50 C ATOM 1060 CE LYS A 68 -12.526 -2.888 -3.065 1.00 4.14 C ATOM 1061 NZ LYS A 68 -13.713 -2.110 -2.609 1.00 5.42 N ATOM 0 H LYS A 68 -9.174 -0.458 2.448 1.00 1.68 H new ATOM 0 HA LYS A 68 -10.412 -2.736 1.293 1.00 1.37 H new ATOM 0 HB2 LYS A 68 -10.997 -0.575 -0.307 1.00 2.15 H new ATOM 0 HB3 LYS A 68 -9.456 -1.056 -0.990 1.00 2.15 H new ATOM 0 HG2 LYS A 68 -10.358 -3.467 -1.072 1.00 2.28 H new ATOM 0 HG3 LYS A 68 -11.925 -2.824 -0.624 1.00 2.28 H new ATOM 0 HD2 LYS A 68 -11.347 -1.120 -2.675 1.00 3.50 H new ATOM 0 HD3 LYS A 68 -10.405 -2.500 -3.201 1.00 3.50 H new ATOM 0 HE2 LYS A 68 -12.522 -2.961 -4.153 1.00 4.14 H new ATOM 0 HE3 LYS A 68 -12.574 -3.906 -2.677 1.00 4.14 H new ATOM 0 HZ1 LYS A 68 -14.582 -2.577 -2.939 1.00 5.42 H new ATOM 0 HZ2 LYS A 68 -13.719 -2.062 -1.570 1.00 5.42 H new ATOM 0 HZ3 LYS A 68 -13.668 -1.147 -3.000 1.00 5.42 H new ATOM 1075 N ILE A 69 -7.533 -1.341 0.412 1.00 1.08 N ATOM 1076 CA ILE A 69 -6.072 -1.621 0.316 1.00 0.91 C ATOM 1077 C ILE A 69 -5.430 -1.449 1.706 1.00 0.69 C ATOM 1078 O ILE A 69 -4.409 -2.042 2.000 1.00 0.76 O ATOM 1079 CB ILE A 69 -5.453 -0.675 -0.765 1.00 0.92 C ATOM 1080 CG1 ILE A 69 -4.803 -1.523 -1.870 1.00 0.84 C ATOM 1081 CG2 ILE A 69 -4.399 0.295 -0.195 1.00 2.02 C ATOM 1082 CD1 ILE A 69 -3.677 -2.383 -1.283 1.00 2.88 C ATOM 0 H ILE A 69 -7.821 -0.428 0.060 1.00 1.08 H new ATOM 0 HA ILE A 69 -5.882 -2.648 0.003 1.00 0.91 H new ATOM 0 HB ILE A 69 -6.270 -0.069 -1.158 1.00 0.92 H new ATOM 0 HG12 ILE A 69 -5.553 -2.162 -2.337 1.00 0.84 H new ATOM 0 HG13 ILE A 69 -4.406 -0.874 -2.651 1.00 0.84 H new ATOM 0 HG21 ILE A 69 -4.010 0.922 -0.997 1.00 2.02 H new ATOM 0 HG22 ILE A 69 -4.858 0.924 0.567 1.00 2.02 H new ATOM 0 HG23 ILE A 69 -3.582 -0.275 0.249 1.00 2.02 H new ATOM 0 HD11 ILE A 69 -3.224 -2.979 -2.075 1.00 2.88 H new ATOM 0 HD12 ILE A 69 -2.921 -1.737 -0.837 1.00 2.88 H new ATOM 0 HD13 ILE A 69 -4.085 -3.045 -0.519 1.00 2.88 H new ATOM 1094 N ALA A 70 -6.022 -0.644 2.557 1.00 0.67 N ATOM 1095 CA ALA A 70 -5.450 -0.432 3.923 1.00 0.75 C ATOM 1096 C ALA A 70 -5.310 -1.775 4.654 1.00 0.82 C ATOM 1097 O ALA A 70 -4.526 -1.904 5.575 1.00 0.96 O ATOM 1098 CB ALA A 70 -6.376 0.486 4.723 1.00 0.99 C ATOM 0 H ALA A 70 -6.878 -0.124 2.363 1.00 0.67 H new ATOM 0 HA ALA A 70 -4.465 0.025 3.829 1.00 0.75 H new ATOM 0 HB1 ALA A 70 -5.962 0.642 5.719 1.00 0.99 H new ATOM 0 HB2 ALA A 70 -6.467 1.445 4.213 1.00 0.99 H new ATOM 0 HB3 ALA A 70 -7.360 0.026 4.808 1.00 0.99 H new ATOM 1104 N GLU A 71 -6.058 -2.773 4.249 1.00 0.85 N ATOM 1105 CA GLU A 71 -5.963 -4.106 4.916 1.00 1.07 C ATOM 1106 C GLU A 71 -4.553 -4.671 4.726 1.00 1.00 C ATOM 1107 O GLU A 71 -3.929 -5.130 5.664 1.00 1.02 O ATOM 1108 CB GLU A 71 -6.984 -5.062 4.295 1.00 1.24 C ATOM 1109 CG GLU A 71 -8.384 -4.713 4.804 1.00 1.74 C ATOM 1110 CD GLU A 71 -9.417 -5.043 3.725 1.00 3.02 C ATOM 1111 OE1 GLU A 71 -9.446 -6.182 3.289 1.00 3.59 O ATOM 1112 OE2 GLU A 71 -10.161 -4.150 3.352 1.00 4.25 O ATOM 0 H GLU A 71 -6.731 -2.720 3.484 1.00 0.85 H new ATOM 0 HA GLU A 71 -6.170 -3.996 5.980 1.00 1.07 H new ATOM 0 HB2 GLU A 71 -6.952 -4.989 3.208 1.00 1.24 H new ATOM 0 HB3 GLU A 71 -6.738 -6.092 4.553 1.00 1.24 H new ATOM 0 HG2 GLU A 71 -8.602 -5.273 5.714 1.00 1.74 H new ATOM 0 HG3 GLU A 71 -8.436 -3.655 5.060 1.00 1.74 H new ATOM 1119 N LYS A 72 -4.048 -4.633 3.518 1.00 0.96 N ATOM 1120 CA LYS A 72 -2.677 -5.159 3.257 1.00 0.96 C ATOM 1121 C LYS A 72 -1.655 -4.269 3.968 1.00 0.88 C ATOM 1122 O LYS A 72 -0.698 -4.748 4.551 1.00 0.89 O ATOM 1123 CB LYS A 72 -2.402 -5.151 1.751 1.00 0.99 C ATOM 1124 CG LYS A 72 -3.067 -6.368 1.106 1.00 1.45 C ATOM 1125 CD LYS A 72 -4.586 -6.185 1.113 1.00 2.35 C ATOM 1126 CE LYS A 72 -5.212 -7.049 0.016 1.00 3.17 C ATOM 1127 NZ LYS A 72 -6.605 -7.411 0.402 1.00 4.43 N ATOM 0 H LYS A 72 -4.529 -4.259 2.700 1.00 0.96 H new ATOM 0 HA LYS A 72 -2.599 -6.180 3.631 1.00 0.96 H new ATOM 0 HB2 LYS A 72 -2.787 -4.234 1.305 1.00 0.99 H new ATOM 0 HB3 LYS A 72 -1.328 -5.169 1.566 1.00 0.99 H new ATOM 0 HG2 LYS A 72 -2.710 -6.491 0.084 1.00 1.45 H new ATOM 0 HG3 LYS A 72 -2.797 -7.274 1.649 1.00 1.45 H new ATOM 0 HD2 LYS A 72 -4.992 -6.464 2.086 1.00 2.35 H new ATOM 0 HD3 LYS A 72 -4.837 -5.137 0.952 1.00 2.35 H new ATOM 0 HE2 LYS A 72 -5.215 -6.508 -0.930 1.00 3.17 H new ATOM 0 HE3 LYS A 72 -4.619 -7.951 -0.134 1.00 3.17 H new ATOM 0 HZ1 LYS A 72 -7.030 -7.998 -0.344 1.00 4.43 H new ATOM 0 HZ2 LYS A 72 -6.591 -7.943 1.296 1.00 4.43 H new ATOM 0 HZ3 LYS A 72 -7.168 -6.545 0.524 1.00 4.43 H new ATOM 1141 N ILE A 73 -1.861 -2.975 3.933 1.00 0.86 N ATOM 1142 CA ILE A 73 -0.914 -2.044 4.616 1.00 0.82 C ATOM 1143 C ILE A 73 -0.897 -2.353 6.118 1.00 0.81 C ATOM 1144 O ILE A 73 0.078 -2.100 6.800 1.00 0.74 O ATOM 1145 CB ILE A 73 -1.351 -0.596 4.373 1.00 0.85 C ATOM 1146 CG1 ILE A 73 -1.449 -0.353 2.857 1.00 0.99 C ATOM 1147 CG2 ILE A 73 -0.316 0.360 4.984 1.00 0.85 C ATOM 1148 CD1 ILE A 73 -1.800 1.112 2.574 1.00 1.53 C ATOM 0 H ILE A 73 -2.645 -2.525 3.460 1.00 0.86 H new ATOM 0 HA ILE A 73 0.090 -2.177 4.214 1.00 0.82 H new ATOM 0 HB ILE A 73 -2.321 -0.418 4.837 1.00 0.85 H new ATOM 0 HG12 ILE A 73 -0.502 -0.606 2.379 1.00 0.99 H new ATOM 0 HG13 ILE A 73 -2.208 -1.006 2.426 1.00 0.99 H new ATOM 0 HG21 ILE A 73 -0.626 1.391 4.811 1.00 0.85 H new ATOM 0 HG22 ILE A 73 -0.241 0.178 6.056 1.00 0.85 H new ATOM 0 HG23 ILE A 73 0.655 0.191 4.519 1.00 0.85 H new ATOM 0 HD11 ILE A 73 -1.866 1.269 1.497 1.00 1.53 H new ATOM 0 HD12 ILE A 73 -2.758 1.352 3.035 1.00 1.53 H new ATOM 0 HD13 ILE A 73 -1.026 1.758 2.988 1.00 1.53 H new ATOM 1160 N ASP A 74 -1.958 -2.922 6.631 1.00 1.05 N ATOM 1161 CA ASP A 74 -1.998 -3.274 8.079 1.00 1.11 C ATOM 1162 C ASP A 74 -1.363 -4.657 8.275 1.00 1.13 C ATOM 1163 O ASP A 74 -0.858 -4.967 9.334 1.00 1.19 O ATOM 1164 CB ASP A 74 -3.451 -3.305 8.556 1.00 1.20 C ATOM 1165 CG ASP A 74 -3.511 -2.921 10.036 1.00 1.69 C ATOM 1166 OD1 ASP A 74 -2.847 -3.574 10.824 1.00 2.90 O ATOM 1167 OD2 ASP A 74 -4.223 -1.984 10.357 1.00 2.08 O ATOM 0 H ASP A 74 -2.800 -3.158 6.106 1.00 1.05 H new ATOM 0 HA ASP A 74 -1.446 -2.531 8.655 1.00 1.11 H new ATOM 0 HB2 ASP A 74 -4.053 -2.615 7.966 1.00 1.20 H new ATOM 0 HB3 ASP A 74 -3.872 -4.300 8.410 1.00 1.20 H new ATOM 1172 N GLU A 75 -1.391 -5.487 7.260 1.00 1.13 N ATOM 1173 CA GLU A 75 -0.797 -6.853 7.376 1.00 1.21 C ATOM 1174 C GLU A 75 0.696 -6.756 7.709 1.00 1.19 C ATOM 1175 O GLU A 75 1.198 -7.499 8.533 1.00 1.25 O ATOM 1176 CB GLU A 75 -0.974 -7.597 6.051 1.00 1.26 C ATOM 1177 CG GLU A 75 -1.048 -9.103 6.316 1.00 1.67 C ATOM 1178 CD GLU A 75 0.360 -9.699 6.269 1.00 2.93 C ATOM 1179 OE1 GLU A 75 1.063 -9.434 5.306 1.00 3.97 O ATOM 1180 OE2 GLU A 75 0.713 -10.412 7.194 1.00 3.87 O ATOM 0 H GLU A 75 -1.803 -5.274 6.351 1.00 1.13 H new ATOM 0 HA GLU A 75 -1.304 -7.394 8.175 1.00 1.21 H new ATOM 0 HB2 GLU A 75 -1.882 -7.260 5.551 1.00 1.26 H new ATOM 0 HB3 GLU A 75 -0.142 -7.375 5.383 1.00 1.26 H new ATOM 0 HG2 GLU A 75 -1.501 -9.290 7.290 1.00 1.67 H new ATOM 0 HG3 GLU A 75 -1.683 -9.583 5.571 1.00 1.67 H new ATOM 1187 N PHE A 76 1.411 -5.852 7.079 1.00 1.16 N ATOM 1188 CA PHE A 76 2.883 -5.725 7.379 1.00 1.22 C ATOM 1189 C PHE A 76 3.049 -4.840 8.609 1.00 1.11 C ATOM 1190 O PHE A 76 3.973 -4.998 9.385 1.00 1.11 O ATOM 1191 CB PHE A 76 3.696 -5.076 6.218 1.00 1.55 C ATOM 1192 CG PHE A 76 2.872 -4.868 4.968 1.00 1.26 C ATOM 1193 CD1 PHE A 76 2.225 -5.945 4.359 1.00 2.61 C ATOM 1194 CD2 PHE A 76 2.758 -3.583 4.425 1.00 1.60 C ATOM 1195 CE1 PHE A 76 1.463 -5.737 3.204 1.00 2.66 C ATOM 1196 CE2 PHE A 76 1.998 -3.376 3.273 1.00 1.97 C ATOM 1197 CZ PHE A 76 1.348 -4.453 2.661 1.00 1.79 C ATOM 0 H PHE A 76 1.050 -5.204 6.379 1.00 1.16 H new ATOM 0 HA PHE A 76 3.266 -6.734 7.530 1.00 1.22 H new ATOM 0 HB2 PHE A 76 4.092 -4.116 6.550 1.00 1.55 H new ATOM 0 HB3 PHE A 76 4.552 -5.709 5.982 1.00 1.55 H new ATOM 0 HD1 PHE A 76 2.312 -6.936 4.778 1.00 2.61 H new ATOM 0 HD2 PHE A 76 3.259 -2.751 4.898 1.00 1.60 H new ATOM 0 HE1 PHE A 76 0.963 -6.569 2.731 1.00 2.66 H new ATOM 0 HE2 PHE A 76 1.912 -2.384 2.854 1.00 1.97 H new ATOM 0 HZ PHE A 76 0.758 -4.293 1.770 1.00 1.79 H new ATOM 1207 N LEU A 77 2.175 -3.889 8.764 1.00 1.21 N ATOM 1208 CA LEU A 77 2.276 -2.949 9.907 1.00 1.35 C ATOM 1209 C LEU A 77 1.497 -3.481 11.120 1.00 1.29 C ATOM 1210 O LEU A 77 1.322 -2.781 12.101 1.00 1.55 O ATOM 1211 CB LEU A 77 1.707 -1.597 9.459 1.00 1.67 C ATOM 1212 CG LEU A 77 2.726 -0.849 8.574 1.00 1.45 C ATOM 1213 CD1 LEU A 77 3.993 -0.565 9.380 1.00 1.94 C ATOM 1214 CD2 LEU A 77 3.103 -1.683 7.342 1.00 3.08 C ATOM 0 H LEU A 77 1.386 -3.722 8.139 1.00 1.21 H new ATOM 0 HA LEU A 77 3.318 -2.841 10.208 1.00 1.35 H new ATOM 0 HB2 LEU A 77 0.780 -1.751 8.906 1.00 1.67 H new ATOM 0 HB3 LEU A 77 1.461 -0.992 10.332 1.00 1.67 H new ATOM 0 HG LEU A 77 2.267 0.083 8.244 1.00 1.45 H new ATOM 0 HD11 LEU A 77 4.712 -0.037 8.754 1.00 1.94 H new ATOM 0 HD12 LEU A 77 3.744 0.050 10.245 1.00 1.94 H new ATOM 0 HD13 LEU A 77 4.428 -1.506 9.717 1.00 1.94 H new ATOM 0 HD21 LEU A 77 3.822 -1.132 6.736 1.00 3.08 H new ATOM 0 HD22 LEU A 77 3.546 -2.626 7.663 1.00 3.08 H new ATOM 0 HD23 LEU A 77 2.209 -1.884 6.751 1.00 3.08 H new ATOM 1226 N ALA A 78 1.036 -4.712 11.073 1.00 1.11 N ATOM 1227 CA ALA A 78 0.283 -5.279 12.233 1.00 1.13 C ATOM 1228 C ALA A 78 1.245 -5.992 13.193 1.00 1.40 C ATOM 1229 O ALA A 78 0.821 -6.748 14.049 1.00 1.96 O ATOM 1230 CB ALA A 78 -0.756 -6.283 11.726 1.00 1.12 C ATOM 0 H ALA A 78 1.150 -5.345 10.281 1.00 1.11 H new ATOM 0 HA ALA A 78 -0.213 -4.465 12.762 1.00 1.13 H new ATOM 0 HB1 ALA A 78 -1.305 -6.697 12.572 1.00 1.12 H new ATOM 0 HB2 ALA A 78 -1.451 -5.780 11.054 1.00 1.12 H new ATOM 0 HB3 ALA A 78 -0.253 -7.089 11.191 1.00 1.12 H new