USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 THR OG1 : rot -42:sc= 0.226 USER MOD Set 1.2: A 47 HIS : no HD1:sc=-0.00589 X(o=0.22,f=0.065) USER MOD Single : A 10 GLN : amide:sc= -0.554 K(o=-0.55,f=-2.5!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.35 F(o=-2.4!,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ -166:sc=-0.000352 (180deg=-0.0896) USER MOD Single : A 31 TYR OH : rot -27:sc= 0.657 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.849 X(o=-0.85,f=-0.49) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0.339 K(o=0.34,f=-5.2!) USER MOD Single : A 63 SER OG : rot -10:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.618 -3.333 3.389 1.00 1.16 N ATOM 158 CA GLN A 10 17.480 -2.933 4.169 1.00 1.03 C ATOM 159 C GLN A 10 16.362 -2.474 3.242 1.00 0.82 C ATOM 160 O GLN A 10 15.578 -1.587 3.557 1.00 0.75 O ATOM 161 CB GLN A 10 17.873 -1.850 5.176 1.00 1.41 C ATOM 162 CG GLN A 10 16.827 -1.605 6.253 1.00 2.13 C ATOM 163 CD GLN A 10 16.389 -2.884 6.942 1.00 2.70 C ATOM 164 OE1 GLN A 10 15.412 -3.517 6.540 1.00 3.22 O ATOM 165 NE2 GLN A 10 17.116 -3.278 7.974 1.00 3.25 N ATOM 0 HA GLN A 10 17.113 -3.784 4.744 1.00 1.03 H new ATOM 0 HB2 GLN A 10 18.812 -2.133 5.652 1.00 1.41 H new ATOM 0 HB3 GLN A 10 18.055 -0.918 4.641 1.00 1.41 H new ATOM 0 HG2 GLN A 10 17.230 -0.916 6.996 1.00 2.13 H new ATOM 0 HG3 GLN A 10 15.958 -1.121 5.807 1.00 2.13 H new ATOM 0 HE21 GLN A 10 17.918 -2.724 8.274 1.00 3.25 H new ATOM 0 HE22 GLN A 10 16.875 -4.136 8.470 1.00 3.25 H new ATOM 174 N THR A 11 16.287 -3.128 2.104 1.00 0.79 N ATOM 175 CA THR A 11 15.257 -2.854 1.122 1.00 0.66 C ATOM 176 C THR A 11 14.014 -3.670 1.447 1.00 0.52 C ATOM 177 O THR A 11 12.950 -3.488 0.855 1.00 0.46 O ATOM 178 CB THR A 11 15.798 -3.136 -0.296 1.00 0.82 C ATOM 179 OG1 THR A 11 16.802 -2.164 -0.614 1.00 0.98 O ATOM 180 CG2 THR A 11 14.706 -3.100 -1.355 1.00 0.80 C ATOM 0 H THR A 11 16.937 -3.865 1.832 1.00 0.79 H new ATOM 0 HA THR A 11 14.974 -1.802 1.154 1.00 0.66 H new ATOM 0 HB THR A 11 16.216 -4.143 -0.297 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.510 -1.280 -0.309 1.00 0.98 H new ATOM 0 HG21 THR A 11 15.141 -3.305 -2.333 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.953 -3.855 -1.127 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.240 -2.115 -1.364 1.00 0.80 H new ATOM 188 N GLU A 12 14.128 -4.553 2.431 1.00 0.56 N ATOM 189 CA GLU A 12 12.953 -5.149 3.021 1.00 0.47 C ATOM 190 C GLU A 12 12.160 -4.073 3.718 1.00 0.37 C ATOM 191 O GLU A 12 10.940 -4.150 3.837 1.00 0.37 O ATOM 192 CB GLU A 12 13.330 -6.250 4.006 1.00 0.60 C ATOM 193 CG GLU A 12 14.016 -7.436 3.357 1.00 1.46 C ATOM 194 CD GLU A 12 14.224 -8.590 4.317 1.00 2.08 C ATOM 195 OE1 GLU A 12 15.134 -8.498 5.167 1.00 2.71 O ATOM 196 OE2 GLU A 12 13.474 -9.586 4.231 1.00 2.44 O ATOM 0 H GLU A 12 15.014 -4.865 2.828 1.00 0.56 H new ATOM 0 HA GLU A 12 12.351 -5.604 2.234 1.00 0.47 H new ATOM 0 HB2 GLU A 12 13.987 -5.834 4.769 1.00 0.60 H new ATOM 0 HB3 GLU A 12 12.430 -6.595 4.514 1.00 0.60 H new ATOM 0 HG2 GLU A 12 13.420 -7.776 2.510 1.00 1.46 H new ATOM 0 HG3 GLU A 12 14.981 -7.120 2.961 1.00 1.46 H new ATOM 203 N MET A 13 12.880 -3.047 4.125 1.00 0.45 N ATOM 204 CA MET A 13 12.294 -1.915 4.790 1.00 0.51 C ATOM 205 C MET A 13 11.646 -1.082 3.722 1.00 0.38 C ATOM 206 O MET A 13 10.540 -0.579 3.895 1.00 0.36 O ATOM 207 CB MET A 13 13.351 -1.106 5.558 1.00 0.71 C ATOM 208 CG MET A 13 13.525 0.324 5.070 1.00 1.52 C ATOM 209 SD MET A 13 14.749 1.251 6.015 1.00 2.46 S ATOM 210 CE MET A 13 14.708 2.823 5.155 1.00 3.07 C ATOM 0 H MET A 13 13.890 -2.981 4.001 1.00 0.45 H new ATOM 0 HA MET A 13 11.564 -2.238 5.532 1.00 0.51 H new ATOM 0 HB2 MET A 13 13.079 -1.086 6.613 1.00 0.71 H new ATOM 0 HB3 MET A 13 14.309 -1.621 5.485 1.00 0.71 H new ATOM 0 HG2 MET A 13 13.820 0.310 4.021 1.00 1.52 H new ATOM 0 HG3 MET A 13 12.566 0.839 5.125 1.00 1.52 H new ATOM 0 HE1 MET A 13 15.414 3.511 5.621 1.00 3.07 H new ATOM 0 HE2 MET A 13 14.982 2.674 4.111 1.00 3.07 H new ATOM 0 HE3 MET A 13 13.703 3.242 5.210 1.00 3.07 H new ATOM 220 N ASP A 14 12.357 -0.954 2.603 1.00 0.36 N ATOM 221 CA ASP A 14 11.820 -0.282 1.444 1.00 0.31 C ATOM 222 C ASP A 14 10.418 -0.802 1.104 1.00 0.22 C ATOM 223 O ASP A 14 9.447 -0.045 1.053 1.00 0.23 O ATOM 224 CB ASP A 14 12.745 -0.443 0.231 1.00 0.41 C ATOM 225 CG ASP A 14 13.947 0.480 0.261 1.00 0.60 C ATOM 226 OD1 ASP A 14 13.780 1.689 -0.001 1.00 1.02 O ATOM 227 OD2 ASP A 14 15.054 0.005 0.589 1.00 1.43 O ATOM 0 H ASP A 14 13.305 -1.310 2.484 1.00 0.36 H new ATOM 0 HA ASP A 14 11.749 0.778 1.688 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.091 -1.476 0.182 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.175 -0.255 -0.679 1.00 0.41 H new ATOM 232 N LYS A 15 10.329 -2.117 0.924 1.00 0.19 N ATOM 233 CA LYS A 15 9.086 -2.813 0.605 1.00 0.21 C ATOM 234 C LYS A 15 8.016 -2.605 1.677 1.00 0.23 C ATOM 235 O LYS A 15 6.923 -2.144 1.368 1.00 0.25 O ATOM 236 CB LYS A 15 9.387 -4.308 0.461 1.00 0.26 C ATOM 237 CG LYS A 15 10.458 -4.618 -0.574 1.00 0.77 C ATOM 238 CD LYS A 15 10.941 -6.056 -0.462 1.00 0.95 C ATOM 239 CE LYS A 15 12.148 -6.319 -1.354 1.00 1.54 C ATOM 240 NZ LYS A 15 11.811 -6.224 -2.798 1.00 2.07 N ATOM 0 H LYS A 15 11.133 -2.740 0.997 1.00 0.19 H new ATOM 0 HA LYS A 15 8.694 -2.404 -0.326 1.00 0.21 H new ATOM 0 HB2 LYS A 15 9.703 -4.701 1.427 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.470 -4.830 0.189 1.00 0.26 H new ATOM 0 HG2 LYS A 15 10.061 -4.443 -1.574 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.300 -3.939 -0.442 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.201 -6.272 0.574 1.00 0.95 H new ATOM 0 HD3 LYS A 15 10.132 -6.733 -0.736 1.00 0.95 H new ATOM 0 HE2 LYS A 15 12.935 -5.602 -1.118 1.00 1.54 H new ATOM 0 HE3 LYS A 15 12.546 -7.311 -1.140 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 12.662 -6.410 -3.366 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 11.079 -6.925 -3.031 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 11.456 -5.270 -3.009 1.00 2.07 H new ATOM 254 N VAL A 16 8.322 -2.925 2.936 1.00 0.25 N ATOM 255 CA VAL A 16 7.331 -2.846 3.984 1.00 0.30 C ATOM 256 C VAL A 16 6.835 -1.421 4.183 1.00 0.31 C ATOM 257 O VAL A 16 5.661 -1.197 4.461 1.00 0.34 O ATOM 258 CB VAL A 16 7.869 -3.388 5.313 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.109 -4.886 5.234 1.00 1.38 C ATOM 260 CG2 VAL A 16 9.129 -2.663 5.752 1.00 1.07 C ATOM 0 H VAL A 16 9.243 -3.238 3.242 1.00 0.25 H new ATOM 0 HA VAL A 16 6.495 -3.467 3.664 1.00 0.30 H new ATOM 0 HB VAL A 16 7.105 -3.202 6.068 1.00 0.36 H new ATOM 0 HG11 VAL A 16 8.490 -5.244 6.190 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.172 -5.393 5.004 1.00 1.38 H new ATOM 0 HG13 VAL A 16 8.837 -5.097 4.451 1.00 1.38 H new ATOM 0 HG21 VAL A 16 9.477 -3.078 6.698 1.00 1.07 H new ATOM 0 HG22 VAL A 16 9.903 -2.787 4.995 1.00 1.07 H new ATOM 0 HG23 VAL A 16 8.913 -1.602 5.879 1.00 1.07 H new ATOM 270 N ASN A 17 7.737 -0.467 4.038 1.00 0.31 N ATOM 271 CA ASN A 17 7.379 0.941 4.117 1.00 0.33 C ATOM 272 C ASN A 17 6.429 1.330 2.995 1.00 0.31 C ATOM 273 O ASN A 17 5.437 2.015 3.235 1.00 0.33 O ATOM 274 CB ASN A 17 8.620 1.840 4.098 1.00 0.35 C ATOM 275 CG ASN A 17 9.369 1.839 5.422 1.00 0.44 C ATOM 276 OD1 ASN A 17 8.652 1.609 6.513 1.00 1.21 O flip ATOM 277 ND2 ASN A 17 10.581 2.050 5.467 1.00 1.03 N flip ATOM 0 H ASN A 17 8.727 -0.641 3.864 1.00 0.31 H new ATOM 0 HA ASN A 17 6.869 1.089 5.069 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.291 1.508 3.306 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.321 2.860 3.856 1.00 0.35 H new ATOM 0 HD21 ASN A 17 11.101 2.223 4.607 1.00 1.03 H new ATOM 0 HD22 ASN A 17 11.065 2.052 6.365 1.00 1.03 H new ATOM 284 N VAL A 18 6.702 0.885 1.768 1.00 0.27 N ATOM 285 CA VAL A 18 5.832 1.222 0.669 1.00 0.27 C ATOM 286 C VAL A 18 4.530 0.422 0.744 1.00 0.29 C ATOM 287 O VAL A 18 3.478 0.874 0.285 1.00 0.32 O ATOM 288 CB VAL A 18 6.525 1.054 -0.683 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.575 1.414 -1.813 1.00 0.29 C ATOM 290 CG2 VAL A 18 7.755 1.949 -0.725 1.00 0.27 C ATOM 0 H VAL A 18 7.504 0.303 1.525 1.00 0.27 H new ATOM 0 HA VAL A 18 5.581 2.279 0.758 1.00 0.27 H new ATOM 0 HB VAL A 18 6.826 0.014 -0.809 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.083 1.289 -2.769 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.703 0.761 -1.777 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.256 2.451 -1.704 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.255 1.835 -1.687 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.453 2.988 -0.594 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.439 1.666 0.075 1.00 0.27 H new ATOM 300 N ASP A 19 4.600 -0.751 1.369 1.00 0.29 N ATOM 301 CA ASP A 19 3.418 -1.575 1.610 1.00 0.32 C ATOM 302 C ASP A 19 2.495 -0.871 2.598 1.00 0.33 C ATOM 303 O ASP A 19 1.311 -0.674 2.329 1.00 0.37 O ATOM 304 CB ASP A 19 3.826 -2.947 2.174 1.00 0.35 C ATOM 305 CG ASP A 19 2.662 -3.923 2.307 1.00 0.50 C ATOM 306 OD1 ASP A 19 1.662 -3.597 2.981 1.00 0.85 O ATOM 307 OD2 ASP A 19 2.752 -5.036 1.749 1.00 0.88 O ATOM 0 H ASP A 19 5.469 -1.154 1.720 1.00 0.29 H new ATOM 0 HA ASP A 19 2.896 -1.724 0.665 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.585 -3.386 1.526 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.285 -2.806 3.153 1.00 0.35 H new ATOM 312 N LEU A 20 3.067 -0.481 3.732 1.00 0.33 N ATOM 313 CA LEU A 20 2.326 0.178 4.799 1.00 0.36 C ATOM 314 C LEU A 20 1.727 1.487 4.293 1.00 0.35 C ATOM 315 O LEU A 20 0.564 1.789 4.562 1.00 0.37 O ATOM 316 CB LEU A 20 3.254 0.430 6.004 1.00 0.38 C ATOM 317 CG LEU A 20 2.566 0.720 7.350 1.00 1.09 C ATOM 318 CD1 LEU A 20 2.013 2.138 7.400 1.00 1.86 C ATOM 319 CD2 LEU A 20 1.462 -0.297 7.611 1.00 1.85 C ATOM 0 H LEU A 20 4.058 -0.613 3.936 1.00 0.33 H new ATOM 0 HA LEU A 20 1.510 -0.469 5.120 1.00 0.36 H new ATOM 0 HB2 LEU A 20 3.895 -0.442 6.129 1.00 0.38 H new ATOM 0 HB3 LEU A 20 3.904 1.272 5.764 1.00 0.38 H new ATOM 0 HG LEU A 20 3.317 0.632 8.135 1.00 1.09 H new ATOM 0 HD11 LEU A 20 1.534 2.308 8.364 1.00 1.86 H new ATOM 0 HD12 LEU A 20 2.827 2.851 7.268 1.00 1.86 H new ATOM 0 HD13 LEU A 20 1.281 2.272 6.603 1.00 1.86 H new ATOM 0 HD21 LEU A 20 0.985 -0.079 8.566 1.00 1.85 H new ATOM 0 HD22 LEU A 20 0.720 -0.242 6.814 1.00 1.85 H new ATOM 0 HD23 LEU A 20 1.890 -1.299 7.640 1.00 1.85 H new ATOM 331 N ALA A 21 2.516 2.257 3.549 1.00 0.34 N ATOM 332 CA ALA A 21 2.037 3.512 2.986 1.00 0.36 C ATOM 333 C ALA A 21 0.843 3.276 2.070 1.00 0.34 C ATOM 334 O ALA A 21 -0.197 3.916 2.217 1.00 0.35 O ATOM 335 CB ALA A 21 3.152 4.217 2.227 1.00 0.40 C ATOM 0 H ALA A 21 3.485 2.034 3.324 1.00 0.34 H new ATOM 0 HA ALA A 21 1.717 4.150 3.809 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.776 5.153 1.813 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.978 4.427 2.906 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.502 3.577 1.417 1.00 0.40 H new ATOM 341 N ALA A 22 0.986 2.331 1.146 1.00 0.33 N ATOM 342 CA ALA A 22 -0.078 2.015 0.200 1.00 0.33 C ATOM 343 C ALA A 22 -1.267 1.373 0.908 1.00 0.30 C ATOM 344 O ALA A 22 -2.395 1.412 0.414 1.00 0.30 O ATOM 345 CB ALA A 22 0.443 1.108 -0.903 1.00 0.36 C ATOM 0 H ALA A 22 1.830 1.770 1.032 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.419 2.947 -0.251 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -0.364 0.882 -1.600 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.252 1.609 -1.435 1.00 0.36 H new ATOM 0 HB3 ALA A 22 0.815 0.181 -0.466 1.00 0.36 H new ATOM 351 N ALA A 23 -1.019 0.808 2.081 1.00 0.31 N ATOM 352 CA ALA A 23 -2.073 0.199 2.867 1.00 0.30 C ATOM 353 C ALA A 23 -2.872 1.297 3.500 1.00 0.30 C ATOM 354 O ALA A 23 -4.101 1.302 3.487 1.00 0.27 O ATOM 355 CB ALA A 23 -1.494 -0.690 3.951 1.00 0.32 C ATOM 0 H ALA A 23 -0.093 0.761 2.507 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.699 -0.417 2.221 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -2.305 -1.136 4.528 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.897 -1.479 3.494 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.864 -0.095 4.612 1.00 0.32 H new ATOM 361 N GLY A 24 -2.132 2.257 4.012 1.00 0.35 N ATOM 362 CA GLY A 24 -2.723 3.370 4.673 1.00 0.41 C ATOM 363 C GLY A 24 -3.536 4.208 3.719 1.00 0.39 C ATOM 364 O GLY A 24 -4.627 4.662 4.053 1.00 0.40 O ATOM 0 H GLY A 24 -1.113 2.276 3.976 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.360 3.017 5.484 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -1.943 3.983 5.124 1.00 0.41 H new ATOM 368 N VAL A 25 -2.997 4.403 2.522 1.00 0.40 N ATOM 369 CA VAL A 25 -3.683 5.145 1.478 1.00 0.43 C ATOM 370 C VAL A 25 -4.963 4.425 1.050 1.00 0.35 C ATOM 371 O VAL A 25 -6.018 5.045 0.936 1.00 0.34 O ATOM 372 CB VAL A 25 -2.774 5.356 0.244 1.00 0.58 C ATOM 373 CG1 VAL A 25 -3.527 6.085 -0.852 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.513 6.122 0.626 1.00 1.00 C ATOM 0 H VAL A 25 -2.078 4.053 2.251 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.940 6.120 1.892 1.00 0.43 H new ATOM 0 HB VAL A 25 -2.477 4.377 -0.132 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -2.872 6.225 -1.712 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -4.396 5.498 -1.149 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -3.855 7.057 -0.484 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -0.889 6.259 -0.257 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.788 7.096 1.031 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -0.959 5.560 1.378 1.00 1.00 H new ATOM 384 N ALA A 26 -4.860 3.116 0.817 1.00 0.36 N ATOM 385 CA ALA A 26 -6.012 2.313 0.413 1.00 0.40 C ATOM 386 C ALA A 26 -7.168 2.455 1.402 1.00 0.37 C ATOM 387 O ALA A 26 -8.286 2.807 1.011 1.00 0.46 O ATOM 388 CB ALA A 26 -5.615 0.853 0.268 1.00 0.46 C ATOM 0 H ALA A 26 -3.990 2.590 0.901 1.00 0.36 H new ATOM 0 HA ALA A 26 -6.354 2.684 -0.553 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -6.484 0.268 -0.033 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -4.836 0.761 -0.488 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -5.240 0.481 1.222 1.00 0.46 H new ATOM 394 N PHE A 27 -6.889 2.211 2.680 1.00 0.32 N ATOM 395 CA PHE A 27 -7.917 2.295 3.711 1.00 0.39 C ATOM 396 C PHE A 27 -8.444 3.724 3.843 1.00 0.46 C ATOM 397 O PHE A 27 -9.643 3.946 3.758 1.00 0.70 O ATOM 398 CB PHE A 27 -7.385 1.788 5.054 1.00 0.43 C ATOM 399 CG PHE A 27 -7.281 0.288 5.135 1.00 0.54 C ATOM 400 CD1 PHE A 27 -6.134 -0.367 4.721 1.00 1.03 C ATOM 401 CD2 PHE A 27 -8.336 -0.464 5.625 1.00 1.08 C ATOM 402 CE1 PHE A 27 -6.038 -1.744 4.796 1.00 1.17 C ATOM 403 CE2 PHE A 27 -8.246 -1.842 5.701 1.00 1.18 C ATOM 404 CZ PHE A 27 -7.096 -2.482 5.286 1.00 0.93 C ATOM 0 H PHE A 27 -5.964 1.955 3.024 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.747 1.655 3.410 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.401 2.222 5.233 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -8.039 2.142 5.851 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -5.303 0.205 4.334 1.00 1.03 H new ATOM 0 HD2 PHE A 27 -9.239 0.031 5.951 1.00 1.08 H new ATOM 0 HE1 PHE A 27 -5.136 -2.242 4.471 1.00 1.17 H new ATOM 0 HE2 PHE A 27 -9.076 -2.417 6.085 1.00 1.18 H new ATOM 0 HZ PHE A 27 -7.024 -3.558 5.345 1.00 0.93 H new ATOM 414 N LYS A 28 -7.539 4.676 4.070 1.00 0.39 N ATOM 415 CA LYS A 28 -7.909 6.099 4.105 1.00 0.49 C ATOM 416 C LYS A 28 -8.850 6.472 2.955 1.00 0.53 C ATOM 417 O LYS A 28 -10.013 6.824 3.196 1.00 0.72 O ATOM 418 CB LYS A 28 -6.659 6.986 4.097 1.00 0.52 C ATOM 419 CG LYS A 28 -6.067 7.194 5.487 1.00 0.73 C ATOM 420 CD LYS A 28 -4.925 8.200 5.475 1.00 1.40 C ATOM 421 CE LYS A 28 -3.586 7.541 5.172 1.00 1.99 C ATOM 422 NZ LYS A 28 -3.088 6.732 6.317 1.00 2.26 N ATOM 0 H LYS A 28 -6.549 4.494 4.232 1.00 0.39 H new ATOM 0 HA LYS A 28 -8.450 6.273 5.036 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -5.905 6.536 3.451 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -6.911 7.955 3.667 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -6.847 7.539 6.165 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -5.707 6.241 5.874 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -5.127 8.969 4.729 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -4.872 8.700 6.442 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -3.687 6.902 4.294 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -2.853 8.308 4.925 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -2.085 6.499 6.168 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -3.190 7.277 7.197 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -3.640 5.854 6.388 1.00 2.26 H new ATOM 436 N GLU A 29 -8.393 6.308 1.726 1.00 0.51 N ATOM 437 CA GLU A 29 -9.147 6.768 0.572 1.00 0.72 C ATOM 438 C GLU A 29 -10.541 6.142 0.557 1.00 0.83 C ATOM 439 O GLU A 29 -11.554 6.859 0.644 1.00 1.02 O ATOM 440 CB GLU A 29 -8.385 6.410 -0.708 1.00 0.85 C ATOM 441 CG GLU A 29 -8.511 7.447 -1.809 1.00 1.25 C ATOM 442 CD GLU A 29 -9.795 7.330 -2.604 1.00 1.49 C ATOM 443 OE1 GLU A 29 -10.819 7.907 -2.174 1.00 2.07 O ATOM 444 OE2 GLU A 29 -9.796 6.653 -3.652 1.00 1.60 O ATOM 0 H GLU A 29 -7.505 5.860 1.501 1.00 0.51 H new ATOM 0 HA GLU A 29 -9.264 7.850 0.630 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -7.330 6.277 -0.466 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -8.750 5.453 -1.081 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -8.455 8.442 -1.368 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -7.663 7.351 -2.487 1.00 1.25 H new ATOM 451 N ARG A 30 -10.568 4.802 0.554 1.00 0.75 N ATOM 452 CA ARG A 30 -11.793 4.033 0.340 1.00 0.92 C ATOM 453 C ARG A 30 -12.727 4.107 1.550 1.00 1.01 C ATOM 454 O ARG A 30 -13.948 4.191 1.392 1.00 1.17 O ATOM 455 CB ARG A 30 -11.432 2.569 0.026 1.00 0.95 C ATOM 456 CG ARG A 30 -12.537 1.777 -0.667 1.00 1.25 C ATOM 457 CD ARG A 30 -13.664 1.399 0.282 1.00 1.86 C ATOM 458 NE ARG A 30 -14.820 0.857 -0.428 1.00 2.39 N ATOM 459 CZ ARG A 30 -16.053 1.348 -0.314 1.00 2.99 C ATOM 460 NH1 ARG A 30 -16.284 2.409 0.448 1.00 3.23 N ATOM 461 NH2 ARG A 30 -17.051 0.775 -0.970 1.00 3.68 N ATOM 0 H ARG A 30 -9.740 4.225 0.700 1.00 0.75 H new ATOM 0 HA ARG A 30 -12.326 4.467 -0.506 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -10.543 2.555 -0.604 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -11.171 2.065 0.957 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -12.941 2.367 -1.490 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -12.113 0.872 -1.102 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -13.302 0.663 1.000 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -13.968 2.277 0.852 1.00 1.86 H new ATOM 0 HE ARG A 30 -14.675 0.058 -1.045 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -15.515 2.853 0.950 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -17.230 2.781 0.532 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -16.874 -0.039 -1.559 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -17.997 1.147 -0.886 1.00 3.68 H new ATOM 475 N TYR A 31 -12.163 4.081 2.753 1.00 0.98 N ATOM 476 CA TYR A 31 -12.977 4.107 3.966 1.00 1.16 C ATOM 477 C TYR A 31 -13.479 5.515 4.222 1.00 1.45 C ATOM 478 O TYR A 31 -14.221 5.751 5.177 1.00 1.82 O ATOM 479 CB TYR A 31 -12.207 3.570 5.177 1.00 1.06 C ATOM 480 CG TYR A 31 -12.045 2.071 5.134 1.00 0.98 C ATOM 481 CD1 TYR A 31 -12.060 1.413 3.920 1.00 0.84 C ATOM 482 CD2 TYR A 31 -11.893 1.313 6.290 1.00 1.52 C ATOM 483 CE1 TYR A 31 -11.931 0.057 3.842 1.00 0.92 C ATOM 484 CE2 TYR A 31 -11.759 -0.064 6.220 1.00 1.59 C ATOM 485 CZ TYR A 31 -11.779 -0.685 4.988 1.00 1.15 C ATOM 486 OH TYR A 31 -11.628 -2.044 4.900 1.00 1.31 O ATOM 0 H TYR A 31 -11.157 4.042 2.915 1.00 0.98 H new ATOM 0 HA TYR A 31 -13.833 3.449 3.815 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.224 4.038 5.216 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -12.730 3.851 6.091 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -12.177 1.985 3.011 1.00 0.84 H new ATOM 0 HD2 TYR A 31 -11.879 1.803 7.252 1.00 1.52 H new ATOM 0 HE1 TYR A 31 -11.948 -0.433 2.880 1.00 0.92 H new ATOM 0 HE2 TYR A 31 -11.640 -0.646 7.122 1.00 1.59 H new ATOM 0 HH TYR A 31 -12.062 -2.369 4.084 1.00 1.31 H new ATOM 496 N ASN A 32 -12.997 6.433 3.373 1.00 1.44 N ATOM 497 CA ASN A 32 -13.503 7.798 3.224 1.00 1.86 C ATOM 498 C ASN A 32 -12.513 8.787 3.789 1.00 1.63 C ATOM 499 O ASN A 32 -12.553 9.138 4.972 1.00 2.11 O ATOM 500 CB ASN A 32 -14.893 8.016 3.831 1.00 2.65 C ATOM 501 CG ASN A 32 -15.485 9.347 3.421 1.00 3.48 C ATOM 502 OD1 ASN A 32 -15.350 10.352 4.118 1.00 3.97 O ATOM 503 ND2 ASN A 32 -16.131 9.363 2.270 1.00 4.04 N ATOM 0 H ASN A 32 -12.215 6.234 2.749 1.00 1.44 H new ATOM 0 HA ASN A 32 -13.619 7.964 2.153 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -15.557 7.211 3.516 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -14.826 7.968 4.918 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -16.541 10.232 1.928 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -16.220 8.507 1.723 1.00 4.04 H new ATOM 510 N MET A 33 -11.613 9.215 2.925 1.00 1.33 N ATOM 511 CA MET A 33 -10.593 10.185 3.293 1.00 1.71 C ATOM 512 C MET A 33 -9.905 10.688 2.035 1.00 1.41 C ATOM 513 O MET A 33 -9.503 9.890 1.187 1.00 1.51 O ATOM 514 CB MET A 33 -9.567 9.563 4.250 1.00 2.55 C ATOM 515 CG MET A 33 -8.426 10.490 4.641 1.00 3.32 C ATOM 516 SD MET A 33 -8.969 11.901 5.624 1.00 4.25 S ATOM 517 CE MET A 33 -7.412 12.755 5.858 1.00 5.24 C ATOM 0 H MET A 33 -11.566 8.905 1.955 1.00 1.33 H new ATOM 0 HA MET A 33 -11.067 11.020 3.809 1.00 1.71 H new ATOM 0 HB2 MET A 33 -10.082 9.240 5.155 1.00 2.55 H new ATOM 0 HB3 MET A 33 -9.150 8.670 3.785 1.00 2.55 H new ATOM 0 HG2 MET A 33 -7.684 9.925 5.205 1.00 3.32 H new ATOM 0 HG3 MET A 33 -7.933 10.851 3.738 1.00 3.32 H new ATOM 0 HE1 MET A 33 -7.576 13.655 6.450 1.00 5.24 H new ATOM 0 HE2 MET A 33 -6.713 12.101 6.379 1.00 5.24 H new ATOM 0 HE3 MET A 33 -6.998 13.030 4.888 1.00 5.24 H new ATOM 527 N PRO A 34 -9.797 12.013 1.876 1.00 1.34 N ATOM 528 CA PRO A 34 -9.116 12.634 0.732 1.00 1.43 C ATOM 529 C PRO A 34 -7.601 12.411 0.756 1.00 1.29 C ATOM 530 O PRO A 34 -6.826 13.332 0.501 1.00 1.91 O ATOM 531 CB PRO A 34 -9.432 14.131 0.885 1.00 1.79 C ATOM 532 CG PRO A 34 -10.543 14.204 1.879 1.00 1.69 C ATOM 533 CD PRO A 34 -10.362 13.024 2.781 1.00 1.49 C ATOM 0 HA PRO A 34 -9.454 12.206 -0.212 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -8.558 14.683 1.231 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -9.729 14.569 -0.068 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -10.503 15.136 2.442 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -11.513 14.172 1.384 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -9.690 13.247 3.610 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -11.307 12.697 3.215 1.00 1.49 H new ATOM 541 N VAL A 35 -7.185 11.184 1.052 1.00 0.78 N ATOM 542 CA VAL A 35 -5.777 10.842 1.052 1.00 0.60 C ATOM 543 C VAL A 35 -5.281 10.794 -0.393 1.00 0.73 C ATOM 544 O VAL A 35 -5.854 10.101 -1.239 1.00 1.16 O ATOM 545 CB VAL A 35 -5.503 9.484 1.781 1.00 0.70 C ATOM 546 CG1 VAL A 35 -5.953 8.294 0.949 1.00 1.25 C ATOM 547 CG2 VAL A 35 -4.029 9.365 2.135 1.00 1.38 C ATOM 0 H VAL A 35 -7.807 10.413 1.294 1.00 0.78 H new ATOM 0 HA VAL A 35 -5.232 11.607 1.605 1.00 0.60 H new ATOM 0 HB VAL A 35 -6.090 9.476 2.700 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -5.745 7.372 1.491 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -7.023 8.368 0.757 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -5.414 8.288 0.002 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -3.852 8.416 2.641 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -3.432 9.407 1.224 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -3.745 10.186 2.793 1.00 1.38 H new ATOM 557 N ILE A 36 -4.268 11.580 -0.708 1.00 0.73 N ATOM 558 CA ILE A 36 -3.758 11.612 -2.062 1.00 0.96 C ATOM 559 C ILE A 36 -2.671 10.567 -2.256 1.00 0.82 C ATOM 560 O ILE A 36 -1.512 10.796 -1.908 1.00 0.79 O ATOM 561 CB ILE A 36 -3.215 13.012 -2.437 1.00 1.32 C ATOM 562 CG1 ILE A 36 -4.333 14.047 -2.347 1.00 1.56 C ATOM 563 CG2 ILE A 36 -2.630 13.011 -3.843 1.00 1.57 C ATOM 564 CD1 ILE A 36 -3.861 15.474 -2.522 1.00 2.20 C ATOM 0 H ILE A 36 -3.788 12.197 -0.052 1.00 0.73 H new ATOM 0 HA ILE A 36 -4.593 11.384 -2.724 1.00 0.96 H new ATOM 0 HB ILE A 36 -2.424 13.269 -1.733 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -5.082 13.826 -3.108 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -4.825 13.953 -1.379 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.255 14.006 -4.082 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -1.812 12.293 -3.896 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.404 12.733 -4.559 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -4.712 16.151 -2.445 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -3.135 15.715 -1.746 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -3.396 15.586 -3.501 1.00 2.20 H new ATOM 576 N ALA A 37 -3.073 9.396 -2.750 1.00 0.82 N ATOM 577 CA ALA A 37 -2.143 8.336 -3.137 1.00 0.81 C ATOM 578 C ALA A 37 -0.929 8.880 -3.874 1.00 0.90 C ATOM 579 O ALA A 37 0.200 8.523 -3.559 1.00 0.79 O ATOM 580 CB ALA A 37 -2.855 7.304 -4.002 1.00 1.04 C ATOM 0 H ALA A 37 -4.054 9.156 -2.893 1.00 0.82 H new ATOM 0 HA ALA A 37 -1.788 7.865 -2.220 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.153 6.519 -4.284 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -3.681 6.867 -3.441 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.241 7.786 -4.900 1.00 1.04 H new ATOM 586 N GLU A 38 -1.171 9.761 -4.832 1.00 1.18 N ATOM 587 CA GLU A 38 -0.100 10.348 -5.625 1.00 1.35 C ATOM 588 C GLU A 38 0.881 11.124 -4.749 1.00 1.26 C ATOM 589 O GLU A 38 2.086 11.119 -4.991 1.00 1.29 O ATOM 590 CB GLU A 38 -0.690 11.263 -6.691 1.00 1.71 C ATOM 591 CG GLU A 38 -1.574 10.530 -7.681 1.00 2.03 C ATOM 592 CD GLU A 38 -2.414 11.468 -8.515 1.00 2.46 C ATOM 593 OE1 GLU A 38 -3.508 11.862 -8.049 1.00 2.74 O ATOM 594 OE2 GLU A 38 -1.992 11.813 -9.635 1.00 2.71 O ATOM 0 H GLU A 38 -2.105 10.087 -5.081 1.00 1.18 H new ATOM 0 HA GLU A 38 0.451 9.539 -6.105 1.00 1.35 H new ATOM 0 HB2 GLU A 38 -1.271 12.048 -6.207 1.00 1.71 H new ATOM 0 HB3 GLU A 38 0.121 11.753 -7.230 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -0.951 9.924 -8.339 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -2.228 9.845 -7.141 1.00 2.03 H new ATOM 601 N ALA A 39 0.369 11.783 -3.721 1.00 1.23 N ATOM 602 CA ALA A 39 1.219 12.554 -2.833 1.00 1.29 C ATOM 603 C ALA A 39 1.876 11.660 -1.792 1.00 1.09 C ATOM 604 O ALA A 39 2.939 11.992 -1.275 1.00 1.19 O ATOM 605 CB ALA A 39 0.454 13.691 -2.180 1.00 1.45 C ATOM 0 H ALA A 39 -0.623 11.799 -3.484 1.00 1.23 H new ATOM 0 HA ALA A 39 2.010 12.999 -3.437 1.00 1.29 H new ATOM 0 HB1 ALA A 39 1.121 14.247 -1.522 1.00 1.45 H new ATOM 0 HB2 ALA A 39 0.065 14.357 -2.950 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.374 13.286 -1.599 1.00 1.45 H new ATOM 611 N VAL A 40 1.247 10.548 -1.438 1.00 0.85 N ATOM 612 CA VAL A 40 1.948 9.514 -0.698 1.00 0.71 C ATOM 613 C VAL A 40 3.094 8.958 -1.541 1.00 0.63 C ATOM 614 O VAL A 40 4.181 8.688 -1.031 1.00 0.65 O ATOM 615 CB VAL A 40 0.993 8.395 -0.269 1.00 0.58 C ATOM 616 CG1 VAL A 40 1.736 7.331 0.528 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.140 8.996 0.549 1.00 0.98 C ATOM 0 H VAL A 40 0.270 10.342 -1.648 1.00 0.85 H new ATOM 0 HA VAL A 40 2.361 9.957 0.208 1.00 0.71 H new ATOM 0 HB VAL A 40 0.578 7.912 -1.154 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.040 6.546 0.823 1.00 1.14 H new ATOM 0 HG12 VAL A 40 2.528 6.902 -0.087 1.00 1.14 H new ATOM 0 HG13 VAL A 40 2.173 7.782 1.419 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -0.824 8.206 0.858 1.00 0.98 H new ATOM 0 HG22 VAL A 40 0.269 9.488 1.432 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -0.678 9.726 -0.056 1.00 0.98 H new ATOM 627 N GLU A 41 2.845 8.825 -2.844 1.00 0.67 N ATOM 628 CA GLU A 41 3.886 8.450 -3.796 1.00 0.70 C ATOM 629 C GLU A 41 5.040 9.443 -3.723 1.00 0.78 C ATOM 630 O GLU A 41 6.201 9.053 -3.809 1.00 0.72 O ATOM 631 CB GLU A 41 3.337 8.409 -5.227 1.00 0.88 C ATOM 632 CG GLU A 41 2.311 7.315 -5.477 1.00 1.01 C ATOM 633 CD GLU A 41 1.646 7.445 -6.835 1.00 1.29 C ATOM 634 OE1 GLU A 41 2.348 7.769 -7.817 1.00 1.75 O ATOM 635 OE2 GLU A 41 0.416 7.238 -6.924 1.00 1.41 O ATOM 0 H GLU A 41 1.927 8.972 -3.264 1.00 0.67 H new ATOM 0 HA GLU A 41 4.241 7.454 -3.532 1.00 0.70 H new ATOM 0 HB2 GLU A 41 2.884 9.374 -5.457 1.00 0.88 H new ATOM 0 HB3 GLU A 41 4.169 8.274 -5.918 1.00 0.88 H new ATOM 0 HG2 GLU A 41 2.797 6.342 -5.405 1.00 1.01 H new ATOM 0 HG3 GLU A 41 1.550 7.350 -4.698 1.00 1.01 H new ATOM 642 N ARG A 42 4.707 10.735 -3.585 1.00 1.04 N ATOM 643 CA ARG A 42 5.715 11.785 -3.402 1.00 1.20 C ATOM 644 C ARG A 42 6.770 11.421 -2.363 1.00 1.08 C ATOM 645 O ARG A 42 7.959 11.692 -2.542 1.00 1.12 O ATOM 646 CB ARG A 42 5.059 13.082 -2.951 1.00 1.56 C ATOM 647 CG ARG A 42 3.921 13.514 -3.835 1.00 1.84 C ATOM 648 CD ARG A 42 4.389 13.843 -5.219 1.00 1.95 C ATOM 649 NE ARG A 42 3.645 13.110 -6.239 1.00 1.93 N ATOM 650 CZ ARG A 42 2.698 13.646 -7.003 1.00 2.25 C ATOM 651 NH1 ARG A 42 2.348 14.919 -6.849 1.00 2.86 N ATOM 652 NH2 ARG A 42 2.085 12.899 -7.908 1.00 2.43 N ATOM 0 H ARG A 42 3.746 11.076 -3.597 1.00 1.04 H new ATOM 0 HA ARG A 42 6.199 11.901 -4.371 1.00 1.20 H new ATOM 0 HB2 ARG A 42 4.692 12.960 -1.932 1.00 1.56 H new ATOM 0 HB3 ARG A 42 5.810 13.871 -2.926 1.00 1.56 H new ATOM 0 HG2 ARG A 42 3.175 12.720 -3.882 1.00 1.84 H new ATOM 0 HG3 ARG A 42 3.432 14.385 -3.399 1.00 1.84 H new ATOM 0 HD2 ARG A 42 4.282 14.914 -5.392 1.00 1.95 H new ATOM 0 HD3 ARG A 42 5.450 13.610 -5.307 1.00 1.95 H new ATOM 0 HE ARG A 42 3.866 12.123 -6.374 1.00 1.93 H new ATOM 0 HH11 ARG A 42 2.807 15.492 -6.141 1.00 2.86 H new ATOM 0 HH12 ARG A 42 1.621 15.323 -7.439 1.00 2.86 H new ATOM 0 HH21 ARG A 42 2.340 11.917 -8.016 1.00 2.43 H new ATOM 0 HH22 ARG A 42 1.358 13.305 -8.497 1.00 2.43 H new ATOM 666 N GLU A 43 6.322 10.816 -1.277 1.00 1.02 N ATOM 667 CA GLU A 43 7.190 10.529 -0.140 1.00 1.15 C ATOM 668 C GLU A 43 7.890 9.180 -0.286 1.00 1.03 C ATOM 669 O GLU A 43 8.970 8.971 0.267 1.00 1.43 O ATOM 670 CB GLU A 43 6.376 10.541 1.157 1.00 1.38 C ATOM 671 CG GLU A 43 5.532 11.789 1.337 1.00 1.70 C ATOM 672 CD GLU A 43 4.723 11.771 2.618 1.00 2.14 C ATOM 673 OE1 GLU A 43 4.273 10.683 3.031 1.00 2.63 O ATOM 674 OE2 GLU A 43 4.537 12.849 3.223 1.00 2.40 O ATOM 0 H GLU A 43 5.356 10.511 -1.155 1.00 1.02 H new ATOM 0 HA GLU A 43 7.954 11.306 -0.108 1.00 1.15 H new ATOM 0 HB2 GLU A 43 5.725 9.667 1.175 1.00 1.38 H new ATOM 0 HB3 GLU A 43 7.057 10.448 2.003 1.00 1.38 H new ATOM 0 HG2 GLU A 43 6.181 12.665 1.335 1.00 1.70 H new ATOM 0 HG3 GLU A 43 4.857 11.891 0.488 1.00 1.70 H new ATOM 681 N GLN A 44 7.286 8.273 -1.038 1.00 0.74 N ATOM 682 CA GLN A 44 7.800 6.915 -1.133 1.00 0.80 C ATOM 683 C GLN A 44 8.695 6.759 -2.355 1.00 0.65 C ATOM 684 O GLN A 44 8.367 7.236 -3.437 1.00 0.70 O ATOM 685 CB GLN A 44 6.650 5.906 -1.181 1.00 0.97 C ATOM 686 CG GLN A 44 5.720 5.985 0.022 1.00 1.65 C ATOM 687 CD GLN A 44 6.459 5.912 1.347 1.00 2.74 C ATOM 688 OE1 GLN A 44 6.854 6.933 1.908 1.00 3.44 O ATOM 689 NE2 GLN A 44 6.654 4.709 1.859 1.00 3.29 N ATOM 0 H GLN A 44 6.445 8.450 -1.588 1.00 0.74 H new ATOM 0 HA GLN A 44 8.398 6.716 -0.244 1.00 0.80 H new ATOM 0 HB2 GLN A 44 6.070 6.071 -2.089 1.00 0.97 H new ATOM 0 HB3 GLN A 44 7.063 4.899 -1.245 1.00 0.97 H new ATOM 0 HG2 GLN A 44 5.155 6.916 -0.022 1.00 1.65 H new ATOM 0 HG3 GLN A 44 4.997 5.171 -0.030 1.00 1.65 H new ATOM 0 HE21 GLN A 44 6.313 3.884 1.366 1.00 3.29 H new ATOM 0 HE22 GLN A 44 7.146 4.606 2.747 1.00 3.29 H new ATOM 698 N PRO A 45 9.848 6.095 -2.192 1.00 0.69 N ATOM 699 CA PRO A 45 10.817 5.913 -3.276 1.00 0.75 C ATOM 700 C PRO A 45 10.251 5.111 -4.445 1.00 0.63 C ATOM 701 O PRO A 45 9.394 4.242 -4.263 1.00 0.61 O ATOM 702 CB PRO A 45 11.972 5.148 -2.613 1.00 0.96 C ATOM 703 CG PRO A 45 11.785 5.355 -1.147 1.00 1.08 C ATOM 704 CD PRO A 45 10.305 5.475 -0.940 1.00 0.87 C ATOM 0 HA PRO A 45 11.115 6.869 -3.707 1.00 0.75 H new ATOM 0 HB2 PRO A 45 11.941 4.089 -2.869 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.938 5.528 -2.945 1.00 0.96 H new ATOM 0 HG2 PRO A 45 12.193 4.520 -0.578 1.00 1.08 H new ATOM 0 HG3 PRO A 45 12.302 6.253 -0.809 1.00 1.08 H new ATOM 0 HD2 PRO A 45 9.840 4.503 -0.777 1.00 0.87 H new ATOM 0 HD3 PRO A 45 10.067 6.092 -0.073 1.00 0.87 H new ATOM 712 N GLU A 46 10.761 5.403 -5.639 1.00 0.63 N ATOM 713 CA GLU A 46 10.373 4.701 -6.864 1.00 0.62 C ATOM 714 C GLU A 46 10.695 3.215 -6.758 1.00 0.52 C ATOM 715 O GLU A 46 10.132 2.389 -7.479 1.00 0.54 O ATOM 716 CB GLU A 46 11.096 5.313 -8.070 1.00 0.73 C ATOM 717 CG GLU A 46 10.953 4.504 -9.350 1.00 0.80 C ATOM 718 CD GLU A 46 11.686 5.122 -10.519 1.00 1.16 C ATOM 719 OE1 GLU A 46 12.937 5.098 -10.519 1.00 1.48 O ATOM 720 OE2 GLU A 46 11.016 5.647 -11.434 1.00 1.64 O ATOM 0 H GLU A 46 11.457 6.134 -5.787 1.00 0.63 H new ATOM 0 HA GLU A 46 9.297 4.810 -7.000 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.709 6.318 -8.242 1.00 0.73 H new ATOM 0 HB3 GLU A 46 12.155 5.415 -7.833 1.00 0.73 H new ATOM 0 HG2 GLU A 46 11.332 3.496 -9.181 1.00 0.80 H new ATOM 0 HG3 GLU A 46 9.896 4.410 -9.599 1.00 0.80 H new ATOM 727 N HIS A 47 11.622 2.899 -5.864 1.00 0.48 N ATOM 728 CA HIS A 47 12.048 1.528 -5.611 1.00 0.47 C ATOM 729 C HIS A 47 10.850 0.574 -5.523 1.00 0.35 C ATOM 730 O HIS A 47 10.899 -0.546 -6.028 1.00 0.43 O ATOM 731 CB HIS A 47 12.851 1.485 -4.305 1.00 0.56 C ATOM 732 CG HIS A 47 13.837 0.363 -4.214 1.00 0.71 C ATOM 733 ND1 HIS A 47 14.995 0.445 -3.469 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.845 -0.864 -4.784 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.673 -0.680 -3.593 1.00 1.22 C ATOM 736 NE2 HIS A 47 14.997 -1.494 -4.383 1.00 0.95 N ATOM 0 H HIS A 47 12.103 3.591 -5.290 1.00 0.48 H new ATOM 0 HA HIS A 47 12.670 1.199 -6.443 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.384 2.429 -4.191 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.156 1.408 -3.469 1.00 0.56 H new ATOM 0 HD2 HIS A 47 13.086 -1.272 -5.434 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.622 -0.899 -3.126 1.00 1.22 H new ATOM 0 HE2 HIS A 47 15.283 -2.436 -4.651 1.00 0.95 H new ATOM 745 N LEU A 48 9.770 1.028 -4.892 1.00 0.25 N ATOM 746 CA LEU A 48 8.546 0.238 -4.802 1.00 0.21 C ATOM 747 C LEU A 48 7.413 0.929 -5.559 1.00 0.27 C ATOM 748 O LEU A 48 6.315 1.049 -5.042 1.00 0.31 O ATOM 749 CB LEU A 48 8.096 0.038 -3.341 1.00 0.26 C ATOM 750 CG LEU A 48 8.951 -0.863 -2.433 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.228 -2.196 -3.109 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.239 -0.162 -2.074 1.00 0.26 C ATOM 0 H LEU A 48 9.718 1.939 -4.436 1.00 0.25 H new ATOM 0 HA LEU A 48 8.765 -0.735 -5.242 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.037 1.021 -2.874 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.085 -0.369 -3.357 1.00 0.26 H new ATOM 0 HG LEU A 48 8.398 -1.062 -1.515 1.00 0.27 H new ATOM 0 HD11 LEU A 48 9.834 -2.819 -2.451 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.285 -2.700 -3.319 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.764 -2.026 -4.043 1.00 0.28 H new ATOM 0 HD21 LEU A 48 10.838 -0.807 -1.431 1.00 0.26 H new ATOM 0 HD22 LEU A 48 10.797 0.062 -2.983 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.014 0.766 -1.548 1.00 0.26 H new ATOM 764 N ARG A 49 7.675 1.392 -6.772 1.00 0.31 N ATOM 765 CA ARG A 49 6.643 2.056 -7.573 1.00 0.41 C ATOM 766 C ARG A 49 5.558 1.060 -7.998 1.00 0.41 C ATOM 767 O ARG A 49 4.372 1.236 -7.692 1.00 0.43 O ATOM 768 CB ARG A 49 7.278 2.703 -8.804 1.00 0.54 C ATOM 769 CG ARG A 49 6.306 3.467 -9.686 1.00 1.23 C ATOM 770 CD ARG A 49 7.030 4.125 -10.848 1.00 1.31 C ATOM 771 NE ARG A 49 6.124 4.846 -11.738 1.00 1.89 N ATOM 772 CZ ARG A 49 6.507 5.414 -12.878 1.00 2.35 C ATOM 773 NH1 ARG A 49 7.781 5.359 -13.248 1.00 2.52 N ATOM 774 NH2 ARG A 49 5.624 6.039 -13.647 1.00 3.17 N ATOM 0 H ARG A 49 8.586 1.324 -7.226 1.00 0.31 H new ATOM 0 HA ARG A 49 6.175 2.829 -6.964 1.00 0.41 H new ATOM 0 HB2 ARG A 49 8.064 3.384 -8.476 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.757 1.927 -9.401 1.00 0.54 H new ATOM 0 HG2 ARG A 49 5.543 2.788 -10.066 1.00 1.23 H new ATOM 0 HG3 ARG A 49 5.793 4.226 -9.096 1.00 1.23 H new ATOM 0 HD2 ARG A 49 7.779 4.816 -10.460 1.00 1.31 H new ATOM 0 HD3 ARG A 49 7.563 3.364 -11.417 1.00 1.31 H new ATOM 0 HE ARG A 49 5.142 4.918 -11.470 1.00 1.89 H new ATOM 0 HH11 ARG A 49 8.463 4.882 -12.658 1.00 2.52 H new ATOM 0 HH12 ARG A 49 8.078 5.794 -14.122 1.00 2.52 H new ATOM 0 HH21 ARG A 49 4.645 6.086 -13.365 1.00 3.17 H new ATOM 0 HH22 ARG A 49 5.925 6.472 -14.520 1.00 3.17 H new ATOM 788 N SER A 50 5.981 0.006 -8.687 1.00 0.42 N ATOM 789 CA SER A 50 5.073 -1.060 -9.101 1.00 0.44 C ATOM 790 C SER A 50 4.455 -1.721 -7.870 1.00 0.37 C ATOM 791 O SER A 50 3.303 -2.142 -7.881 1.00 0.36 O ATOM 792 CB SER A 50 5.823 -2.094 -9.951 1.00 0.48 C ATOM 793 OG SER A 50 4.949 -3.105 -10.431 1.00 1.37 O ATOM 0 H SER A 50 6.950 -0.134 -8.972 1.00 0.42 H new ATOM 0 HA SER A 50 4.274 -0.634 -9.707 1.00 0.44 H new ATOM 0 HB2 SER A 50 6.302 -1.595 -10.794 1.00 0.48 H new ATOM 0 HB3 SER A 50 6.616 -2.549 -9.357 1.00 0.48 H new ATOM 0 HG SER A 50 5.456 -3.747 -10.970 1.00 1.37 H new ATOM 799 N TRP A 51 5.248 -1.785 -6.816 1.00 0.33 N ATOM 800 CA TRP A 51 4.837 -2.336 -5.532 1.00 0.28 C ATOM 801 C TRP A 51 3.811 -1.440 -4.849 1.00 0.29 C ATOM 802 O TRP A 51 2.831 -1.941 -4.343 1.00 0.30 O ATOM 803 CB TRP A 51 6.108 -2.522 -4.699 1.00 0.25 C ATOM 804 CG TRP A 51 5.954 -2.768 -3.241 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.686 -1.893 -2.220 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.211 -4.005 -2.644 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.729 -2.559 -1.028 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.054 -3.859 -1.267 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.548 -5.234 -3.166 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.238 -4.902 -0.393 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.731 -6.276 -2.316 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.580 -6.116 -0.928 1.00 0.28 C ATOM 0 H TRP A 51 6.212 -1.451 -6.825 1.00 0.33 H new ATOM 0 HA TRP A 51 4.338 -3.297 -5.658 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.666 -3.357 -5.122 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.724 -1.631 -4.825 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.474 -0.841 -2.340 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.548 -2.150 -0.111 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.664 -5.366 -4.232 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.118 -4.771 0.672 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 6.997 -7.245 -2.713 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.736 -6.961 -0.274 1.00 0.28 H new ATOM 823 N PHE A 52 4.038 -0.130 -4.817 1.00 0.32 N ATOM 824 CA PHE A 52 3.029 0.799 -4.306 1.00 0.34 C ATOM 825 C PHE A 52 1.696 0.542 -4.996 1.00 0.35 C ATOM 826 O PHE A 52 0.663 0.406 -4.339 1.00 0.35 O ATOM 827 CB PHE A 52 3.457 2.255 -4.517 1.00 0.35 C ATOM 828 CG PHE A 52 2.626 3.237 -3.737 1.00 0.37 C ATOM 829 CD1 PHE A 52 2.979 3.600 -2.447 1.00 0.38 C ATOM 830 CD2 PHE A 52 1.494 3.803 -4.302 1.00 0.44 C ATOM 831 CE1 PHE A 52 2.218 4.509 -1.738 1.00 0.41 C ATOM 832 CE2 PHE A 52 0.731 4.711 -3.600 1.00 0.47 C ATOM 833 CZ PHE A 52 1.089 5.034 -2.278 1.00 0.44 C ATOM 0 H PHE A 52 4.901 0.311 -5.135 1.00 0.32 H new ATOM 0 HA PHE A 52 2.923 0.632 -3.234 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.503 2.365 -4.229 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.392 2.496 -5.578 1.00 0.35 H new ATOM 0 HD1 PHE A 52 3.858 3.168 -1.992 1.00 0.38 H new ATOM 0 HD2 PHE A 52 1.206 3.529 -5.306 1.00 0.44 H new ATOM 0 HE1 PHE A 52 2.524 4.804 -0.745 1.00 0.41 H new ATOM 0 HE2 PHE A 52 -0.132 5.170 -4.059 1.00 0.47 H new ATOM 0 HZ PHE A 52 0.467 5.697 -1.695 1.00 0.44 H new ATOM 843 N ARG A 53 1.743 0.447 -6.320 1.00 0.38 N ATOM 844 CA ARG A 53 0.574 0.058 -7.106 1.00 0.40 C ATOM 845 C ARG A 53 0.011 -1.245 -6.590 1.00 0.34 C ATOM 846 O ARG A 53 -1.137 -1.332 -6.173 1.00 0.31 O ATOM 847 CB ARG A 53 0.948 -0.159 -8.566 1.00 0.46 C ATOM 848 CG ARG A 53 0.865 1.091 -9.429 1.00 0.86 C ATOM 849 CD ARG A 53 -0.560 1.612 -9.527 1.00 1.50 C ATOM 850 NE ARG A 53 -1.437 0.697 -10.258 1.00 2.07 N ATOM 851 CZ ARG A 53 -2.724 0.941 -10.519 1.00 2.80 C ATOM 852 NH1 ARG A 53 -3.281 2.083 -10.133 1.00 3.09 N ATOM 853 NH2 ARG A 53 -3.440 0.047 -11.190 1.00 3.68 N ATOM 0 H ARG A 53 2.579 0.634 -6.874 1.00 0.38 H new ATOM 0 HA ARG A 53 -0.157 0.862 -7.020 1.00 0.40 H new ATOM 0 HB2 ARG A 53 1.964 -0.552 -8.614 1.00 0.46 H new ATOM 0 HB3 ARG A 53 0.292 -0.921 -8.987 1.00 0.46 H new ATOM 0 HG2 ARG A 53 1.508 1.866 -9.011 1.00 0.86 H new ATOM 0 HG3 ARG A 53 1.241 0.870 -10.428 1.00 0.86 H new ATOM 0 HD2 ARG A 53 -0.957 1.769 -8.524 1.00 1.50 H new ATOM 0 HD3 ARG A 53 -0.556 2.582 -10.023 1.00 1.50 H new ATOM 0 HE ARG A 53 -1.041 -0.183 -10.589 1.00 2.07 H new ATOM 0 HH11 ARG A 53 -2.726 2.779 -9.635 1.00 3.09 H new ATOM 0 HH12 ARG A 53 -4.264 2.265 -10.335 1.00 3.09 H new ATOM 0 HH21 ARG A 53 -3.007 -0.822 -11.504 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -4.423 0.229 -11.392 1.00 3.68 H new ATOM 867 N GLU A 54 0.860 -2.248 -6.619 1.00 0.33 N ATOM 868 CA GLU A 54 0.479 -3.605 -6.318 1.00 0.31 C ATOM 869 C GLU A 54 -0.047 -3.752 -4.887 1.00 0.28 C ATOM 870 O GLU A 54 -0.905 -4.593 -4.608 1.00 0.28 O ATOM 871 CB GLU A 54 1.681 -4.518 -6.577 1.00 0.39 C ATOM 872 CG GLU A 54 1.745 -5.723 -5.673 1.00 1.11 C ATOM 873 CD GLU A 54 2.903 -6.641 -5.989 1.00 1.27 C ATOM 874 OE1 GLU A 54 3.219 -6.822 -7.183 1.00 1.70 O ATOM 875 OE2 GLU A 54 3.510 -7.170 -5.039 1.00 1.64 O ATOM 0 H GLU A 54 1.846 -2.140 -6.856 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.346 -3.896 -6.968 1.00 0.31 H new ATOM 0 HB2 GLU A 54 1.651 -4.856 -7.613 1.00 0.39 H new ATOM 0 HB3 GLU A 54 2.596 -3.938 -6.457 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.825 -5.390 -4.638 1.00 1.11 H new ATOM 0 HG3 GLU A 54 0.813 -6.282 -5.756 1.00 1.11 H new ATOM 882 N ARG A 55 0.458 -2.927 -3.990 1.00 0.29 N ATOM 883 CA ARG A 55 -0.007 -2.920 -2.618 1.00 0.31 C ATOM 884 C ARG A 55 -1.393 -2.311 -2.563 1.00 0.28 C ATOM 885 O ARG A 55 -2.264 -2.808 -1.860 1.00 0.28 O ATOM 886 CB ARG A 55 0.949 -2.138 -1.721 1.00 0.42 C ATOM 887 CG ARG A 55 2.331 -2.757 -1.598 1.00 0.95 C ATOM 888 CD ARG A 55 2.279 -4.142 -0.982 1.00 1.13 C ATOM 889 NE ARG A 55 2.437 -5.218 -1.958 1.00 1.01 N ATOM 890 CZ ARG A 55 2.398 -6.508 -1.628 1.00 1.16 C ATOM 891 NH1 ARG A 55 2.214 -6.854 -0.359 1.00 1.83 N ATOM 892 NH2 ARG A 55 2.584 -7.446 -2.548 1.00 1.56 N ATOM 0 H ARG A 55 1.194 -2.250 -4.189 1.00 0.29 H new ATOM 0 HA ARG A 55 -0.044 -3.947 -2.253 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.050 -1.125 -2.111 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.510 -2.054 -0.727 1.00 0.42 H new ATOM 0 HG2 ARG A 55 2.791 -2.816 -2.584 1.00 0.95 H new ATOM 0 HG3 ARG A 55 2.964 -2.112 -0.988 1.00 0.95 H new ATOM 0 HD2 ARG A 55 3.063 -4.226 -0.229 1.00 1.13 H new ATOM 0 HD3 ARG A 55 1.327 -4.266 -0.466 1.00 1.13 H new ATOM 0 HE ARG A 55 2.584 -4.970 -2.936 1.00 1.01 H new ATOM 0 HH11 ARG A 55 2.104 -6.134 0.355 1.00 1.83 H new ATOM 0 HH12 ARG A 55 2.183 -7.840 -0.098 1.00 1.83 H new ATOM 0 HH21 ARG A 55 2.759 -7.182 -3.518 1.00 1.56 H new ATOM 0 HH22 ARG A 55 2.552 -8.431 -2.286 1.00 1.56 H new ATOM 906 N LEU A 56 -1.595 -1.238 -3.320 1.00 0.29 N ATOM 907 CA LEU A 56 -2.923 -0.668 -3.480 1.00 0.28 C ATOM 908 C LEU A 56 -3.865 -1.742 -4.007 1.00 0.26 C ATOM 909 O LEU A 56 -4.976 -1.904 -3.509 1.00 0.29 O ATOM 910 CB LEU A 56 -2.900 0.523 -4.448 1.00 0.31 C ATOM 911 CG LEU A 56 -2.086 1.737 -3.995 1.00 0.33 C ATOM 912 CD1 LEU A 56 -2.073 2.793 -5.086 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.660 2.312 -2.710 1.00 0.34 C ATOM 0 H LEU A 56 -0.859 -0.749 -3.829 1.00 0.29 H new ATOM 0 HA LEU A 56 -3.269 -0.309 -2.511 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.505 0.181 -5.405 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -3.927 0.843 -4.624 1.00 0.31 H new ATOM 0 HG LEU A 56 -1.062 1.418 -3.802 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.491 3.653 -4.753 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.624 2.378 -5.989 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -3.094 3.107 -5.300 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -2.069 3.175 -2.402 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.692 2.620 -2.878 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.631 1.554 -1.927 1.00 0.34 H new ATOM 925 N ILE A 57 -3.387 -2.488 -5.001 1.00 0.25 N ATOM 926 CA ILE A 57 -4.123 -3.586 -5.589 1.00 0.26 C ATOM 927 C ILE A 57 -4.604 -4.580 -4.516 1.00 0.27 C ATOM 928 O ILE A 57 -5.810 -4.806 -4.349 1.00 0.32 O ATOM 929 CB ILE A 57 -3.234 -4.291 -6.644 1.00 0.28 C ATOM 930 CG1 ILE A 57 -3.378 -3.630 -8.024 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.558 -5.771 -6.748 1.00 0.34 C ATOM 932 CD1 ILE A 57 -3.433 -2.115 -8.015 1.00 0.99 C ATOM 0 H ILE A 57 -2.469 -2.339 -5.419 1.00 0.25 H new ATOM 0 HA ILE A 57 -5.014 -3.191 -6.077 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.202 -4.186 -6.310 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.540 -3.943 -8.647 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -4.285 -4.007 -8.496 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -2.915 -6.232 -7.497 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -3.391 -6.249 -5.783 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.601 -5.896 -7.039 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.535 -1.749 -9.036 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.288 -1.785 -7.424 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -2.516 -1.720 -7.578 1.00 0.99 H new ATOM 944 N ALA A 58 -3.662 -5.118 -3.748 1.00 0.28 N ATOM 945 CA ALA A 58 -3.966 -6.177 -2.793 1.00 0.34 C ATOM 946 C ALA A 58 -4.638 -5.641 -1.532 1.00 0.40 C ATOM 947 O ALA A 58 -5.408 -6.345 -0.888 1.00 0.48 O ATOM 948 CB ALA A 58 -2.700 -6.942 -2.440 1.00 0.40 C ATOM 0 H ALA A 58 -2.681 -4.838 -3.769 1.00 0.28 H new ATOM 0 HA ALA A 58 -4.675 -6.855 -3.269 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -2.938 -7.730 -1.726 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.279 -7.385 -3.343 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -1.974 -6.260 -1.998 1.00 0.40 H new ATOM 954 N HIS A 59 -4.358 -4.401 -1.181 1.00 0.40 N ATOM 955 CA HIS A 59 -4.948 -3.809 0.011 1.00 0.50 C ATOM 956 C HIS A 59 -6.369 -3.336 -0.270 1.00 0.55 C ATOM 957 O HIS A 59 -7.187 -3.267 0.639 1.00 0.65 O ATOM 958 CB HIS A 59 -4.092 -2.666 0.572 1.00 0.55 C ATOM 959 CG HIS A 59 -2.870 -3.135 1.322 1.00 0.64 C ATOM 960 ND1 HIS A 59 -2.933 -3.827 2.515 1.00 0.90 N ATOM 961 CD2 HIS A 59 -1.546 -3.003 1.044 1.00 0.73 C ATOM 962 CE1 HIS A 59 -1.708 -4.094 2.933 1.00 0.95 C ATOM 963 NE2 HIS A 59 -0.851 -3.607 2.062 1.00 0.82 N ATOM 0 H HIS A 59 -3.731 -3.785 -1.698 1.00 0.40 H new ATOM 0 HA HIS A 59 -4.985 -4.586 0.775 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -3.778 -2.022 -0.250 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -4.705 -2.058 1.238 1.00 0.55 H new ATOM 0 HD2 HIS A 59 -1.119 -2.513 0.181 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -1.453 -4.624 3.839 1.00 0.95 H new ATOM 0 HE2 HIS A 59 0.165 -3.668 2.132 1.00 0.82 H new ATOM 972 N ARG A 60 -6.663 -3.008 -1.524 1.00 0.52 N ATOM 973 CA ARG A 60 -8.034 -2.692 -1.911 1.00 0.64 C ATOM 974 C ARG A 60 -8.882 -3.957 -1.898 1.00 0.65 C ATOM 975 O ARG A 60 -9.956 -3.994 -1.280 1.00 0.78 O ATOM 976 CB ARG A 60 -8.094 -2.014 -3.283 1.00 0.73 C ATOM 977 CG ARG A 60 -7.730 -0.540 -3.231 1.00 1.22 C ATOM 978 CD ARG A 60 -7.861 0.128 -4.588 1.00 1.44 C ATOM 979 NE ARG A 60 -7.681 1.574 -4.493 1.00 1.87 N ATOM 980 CZ ARG A 60 -7.923 2.433 -5.482 1.00 2.56 C ATOM 981 NH1 ARG A 60 -8.311 2.004 -6.679 1.00 2.86 N ATOM 982 NH2 ARG A 60 -7.767 3.731 -5.267 1.00 3.46 N ATOM 0 H ARG A 60 -5.981 -2.954 -2.281 1.00 0.52 H new ATOM 0 HA ARG A 60 -8.435 -1.986 -1.184 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -7.416 -2.526 -3.966 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -9.099 -2.121 -3.692 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -8.375 -0.033 -2.514 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -6.707 -0.432 -2.871 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -7.121 -0.288 -5.272 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -8.842 -0.091 -5.009 1.00 1.44 H new ATOM 0 HE ARG A 60 -7.346 1.953 -3.607 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -8.427 1.005 -6.850 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -8.493 2.674 -7.427 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -7.464 4.064 -4.351 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -7.949 4.398 -6.017 1.00 3.46 H new ATOM 996 N LEU A 61 -8.391 -5.014 -2.541 1.00 0.58 N ATOM 997 CA LEU A 61 -9.094 -6.288 -2.488 1.00 0.67 C ATOM 998 C LEU A 61 -9.212 -6.736 -1.030 1.00 0.70 C ATOM 999 O LEU A 61 -10.197 -7.362 -0.634 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.407 -7.352 -3.375 1.00 0.70 C ATOM 1001 CG LEU A 61 -7.064 -7.918 -2.891 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -7.266 -9.059 -1.901 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -6.238 -8.389 -4.077 1.00 1.81 C ATOM 0 H LEU A 61 -7.532 -5.014 -3.091 1.00 0.58 H new ATOM 0 HA LEU A 61 -10.098 -6.163 -2.893 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -9.099 -8.185 -3.498 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -8.253 -6.918 -4.363 1.00 0.70 H new ATOM 0 HG LEU A 61 -6.528 -7.121 -2.376 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -6.296 -9.437 -1.578 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -7.820 -8.696 -1.035 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -7.827 -9.862 -2.380 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -5.288 -8.789 -3.723 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -6.782 -9.167 -4.613 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -6.052 -7.550 -4.747 1.00 1.81 H new ATOM 1015 N ALA A 62 -8.218 -6.364 -0.224 1.00 0.67 N ATOM 1016 CA ALA A 62 -8.236 -6.668 1.199 1.00 0.83 C ATOM 1017 C ALA A 62 -9.208 -5.771 1.965 1.00 0.94 C ATOM 1018 O ALA A 62 -9.735 -6.176 2.988 1.00 1.16 O ATOM 1019 CB ALA A 62 -6.845 -6.545 1.789 1.00 0.89 C ATOM 0 H ALA A 62 -7.393 -5.852 -0.536 1.00 0.67 H new ATOM 0 HA ALA A 62 -8.581 -7.697 1.302 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -6.880 -6.776 2.854 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -6.174 -7.243 1.288 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -6.480 -5.527 1.650 1.00 0.89 H new ATOM 1025 N SER A 63 -9.443 -4.557 1.480 1.00 0.87 N ATOM 1026 CA SER A 63 -10.338 -3.635 2.174 1.00 1.05 C ATOM 1027 C SER A 63 -11.797 -4.059 1.999 1.00 1.16 C ATOM 1028 O SER A 63 -12.655 -3.725 2.811 1.00 1.33 O ATOM 1029 CB SER A 63 -10.117 -2.192 1.701 1.00 1.09 C ATOM 1030 OG SER A 63 -10.432 -2.024 0.328 1.00 1.62 O ATOM 0 H SER A 63 -9.033 -4.191 0.621 1.00 0.87 H new ATOM 0 HA SER A 63 -10.104 -3.673 3.238 1.00 1.05 H new ATOM 0 HB2 SER A 63 -10.731 -1.518 2.298 1.00 1.09 H new ATOM 0 HB3 SER A 63 -9.078 -1.911 1.871 1.00 1.09 H new ATOM 0 HG SER A 63 -10.573 -2.901 -0.085 1.00 1.62 H new