USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 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 170:sc= 0 USER MOD Set 1.2: A 47 HIS : no HD1:sc= -0.808 K(o=-0.81,f=-1.4!) USER MOD Single : A 10 GLN : amide:sc= -0.0057 K(o=-0.0057,f=-1.1) USER MOD Single : A 13 MET CE :methyl 145:sc= -0.247 (180deg=-1.04) USER MOD Single : A 15 LYS NZ :NH3+ -112:sc= 0.733 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.145 F(o=-2!,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN :FLIP amide:sc= -0.384 F(o=-1.4,f=-0.38) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.157 F(o=-3.4!,f=-0.16) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS :FLIP no HE2:sc= 0.283 F(o=-1,f=0.28) USER MOD Single : A 63 SER OG : rot 89:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 157 N GLN A 10 18.782 -3.188 2.243 1.00 1.16 N ATOM 158 CA GLN A 10 18.065 -2.192 2.991 1.00 1.03 C ATOM 159 C GLN A 10 16.673 -2.013 2.401 1.00 0.82 C ATOM 160 O GLN A 10 15.817 -1.336 2.968 1.00 0.75 O ATOM 161 CB GLN A 10 18.811 -0.857 2.976 1.00 1.41 C ATOM 162 CG GLN A 10 20.267 -0.949 3.412 1.00 2.13 C ATOM 163 CD GLN A 10 21.018 0.352 3.193 1.00 2.70 C ATOM 164 OE1 GLN A 10 20.701 1.118 2.283 1.00 3.22 O ATOM 165 NE2 GLN A 10 22.022 0.607 4.017 1.00 3.25 N ATOM 0 HA GLN A 10 17.984 -2.527 4.025 1.00 1.03 H new ATOM 0 HB2 GLN A 10 18.771 -0.443 1.969 1.00 1.41 H new ATOM 0 HB3 GLN A 10 18.292 -0.156 3.630 1.00 1.41 H new ATOM 0 HG2 GLN A 10 20.311 -1.218 4.467 1.00 2.13 H new ATOM 0 HG3 GLN A 10 20.760 -1.748 2.858 1.00 2.13 H new ATOM 0 HE21 GLN A 10 22.253 -0.054 4.759 1.00 3.25 H new ATOM 0 HE22 GLN A 10 22.564 1.464 3.910 1.00 3.25 H new ATOM 174 N THR A 11 16.454 -2.666 1.271 1.00 0.79 N ATOM 175 CA THR A 11 15.239 -2.496 0.500 1.00 0.66 C ATOM 176 C THR A 11 14.122 -3.392 1.003 1.00 0.52 C ATOM 177 O THR A 11 12.976 -3.226 0.602 1.00 0.46 O ATOM 178 CB THR A 11 15.519 -2.757 -0.992 1.00 0.82 C ATOM 179 OG1 THR A 11 16.601 -1.918 -1.417 1.00 0.98 O ATOM 180 CG2 THR A 11 14.299 -2.478 -1.857 1.00 0.80 C ATOM 0 H THR A 11 17.115 -3.328 0.865 1.00 0.79 H new ATOM 0 HA THR A 11 14.905 -1.466 0.623 1.00 0.66 H new ATOM 0 HB THR A 11 15.776 -3.810 -1.108 1.00 0.82 H new ATOM 0 HG1 THR A 11 16.892 -2.189 -2.313 1.00 0.98 H new ATOM 0 HG21 THR A 11 14.541 -2.675 -2.901 1.00 0.80 H new ATOM 0 HG22 THR A 11 13.478 -3.124 -1.547 1.00 0.80 H new ATOM 0 HG23 THR A 11 14.003 -1.435 -1.743 1.00 0.80 H new ATOM 188 N GLU A 12 14.411 -4.342 1.882 1.00 0.56 N ATOM 189 CA GLU A 12 13.339 -5.037 2.565 1.00 0.47 C ATOM 190 C GLU A 12 12.589 -4.075 3.453 1.00 0.37 C ATOM 191 O GLU A 12 11.389 -4.217 3.699 1.00 0.37 O ATOM 192 CB GLU A 12 13.897 -6.184 3.391 1.00 0.60 C ATOM 193 CG GLU A 12 14.457 -7.320 2.556 1.00 1.46 C ATOM 194 CD GLU A 12 15.011 -8.443 3.403 1.00 2.08 C ATOM 195 OE1 GLU A 12 14.218 -9.131 4.082 1.00 2.44 O ATOM 196 OE2 GLU A 12 16.241 -8.654 3.388 1.00 2.71 O ATOM 0 H GLU A 12 15.354 -4.640 2.132 1.00 0.56 H new ATOM 0 HA GLU A 12 12.653 -5.445 1.822 1.00 0.47 H new ATOM 0 HB2 GLU A 12 14.683 -5.802 4.043 1.00 0.60 H new ATOM 0 HB3 GLU A 12 13.109 -6.573 4.036 1.00 0.60 H new ATOM 0 HG2 GLU A 12 13.673 -7.711 1.908 1.00 1.46 H new ATOM 0 HG3 GLU A 12 15.244 -6.936 1.907 1.00 1.46 H new ATOM 203 N MET A 13 13.317 -3.070 3.882 1.00 0.45 N ATOM 204 CA MET A 13 12.767 -2.026 4.703 1.00 0.51 C ATOM 205 C MET A 13 12.010 -1.107 3.788 1.00 0.38 C ATOM 206 O MET A 13 10.933 -0.621 4.119 1.00 0.36 O ATOM 207 CB MET A 13 13.858 -1.263 5.457 1.00 0.71 C ATOM 208 CG MET A 13 14.628 -2.123 6.446 1.00 1.52 C ATOM 209 SD MET A 13 15.810 -1.172 7.421 1.00 2.46 S ATOM 210 CE MET A 13 14.714 -0.009 8.235 1.00 3.07 C ATOM 0 H MET A 13 14.308 -2.957 3.669 1.00 0.45 H new ATOM 0 HA MET A 13 12.113 -2.451 5.464 1.00 0.51 H new ATOM 0 HB2 MET A 13 14.557 -0.838 4.737 1.00 0.71 H new ATOM 0 HB3 MET A 13 13.404 -0.428 5.991 1.00 0.71 H new ATOM 0 HG2 MET A 13 13.925 -2.617 7.116 1.00 1.52 H new ATOM 0 HG3 MET A 13 15.157 -2.907 5.905 1.00 1.52 H new ATOM 0 HE1 MET A 13 15.084 0.198 9.239 1.00 3.07 H new ATOM 0 HE2 MET A 13 14.678 0.918 7.663 1.00 3.07 H new ATOM 0 HE3 MET A 13 13.713 -0.436 8.298 1.00 3.07 H new ATOM 220 N ASP A 14 12.598 -0.876 2.619 1.00 0.36 N ATOM 221 CA ASP A 14 11.915 -0.177 1.560 1.00 0.31 C ATOM 222 C ASP A 14 10.530 -0.787 1.297 1.00 0.22 C ATOM 223 O ASP A 14 9.520 -0.088 1.313 1.00 0.23 O ATOM 224 CB ASP A 14 12.744 -0.166 0.271 1.00 0.41 C ATOM 225 CG ASP A 14 13.867 0.851 0.285 1.00 0.60 C ATOM 226 OD1 ASP A 14 14.963 0.525 0.788 1.00 1.43 O ATOM 227 OD2 ASP A 14 13.656 1.985 -0.185 1.00 1.02 O ATOM 0 H ASP A 14 13.548 -1.167 2.390 1.00 0.36 H new ATOM 0 HA ASP A 14 11.782 0.854 1.887 1.00 0.31 H new ATOM 0 HB2 ASP A 14 13.165 -1.159 0.110 1.00 0.41 H new ATOM 0 HB3 ASP A 14 12.086 0.042 -0.573 1.00 0.41 H new ATOM 232 N LYS A 15 10.504 -2.102 1.065 1.00 0.19 N ATOM 233 CA LYS A 15 9.270 -2.854 0.831 1.00 0.21 C ATOM 234 C LYS A 15 8.253 -2.652 1.949 1.00 0.23 C ATOM 235 O LYS A 15 7.137 -2.208 1.689 1.00 0.25 O ATOM 236 CB LYS A 15 9.597 -4.345 0.718 1.00 0.26 C ATOM 237 CG LYS A 15 10.522 -4.688 -0.441 1.00 0.77 C ATOM 238 CD LYS A 15 11.111 -6.085 -0.291 1.00 0.95 C ATOM 239 CE LYS A 15 10.058 -7.173 -0.420 1.00 1.54 C ATOM 240 NZ LYS A 15 9.617 -7.364 -1.826 1.00 2.07 N ATOM 0 H LYS A 15 11.345 -2.678 1.034 1.00 0.19 H new ATOM 0 HA LYS A 15 8.830 -2.483 -0.095 1.00 0.21 H new ATOM 0 HB2 LYS A 15 10.058 -4.677 1.648 1.00 0.26 H new ATOM 0 HB3 LYS A 15 8.668 -4.903 0.606 1.00 0.26 H new ATOM 0 HG2 LYS A 15 9.971 -4.623 -1.379 1.00 0.77 H new ATOM 0 HG3 LYS A 15 11.328 -3.956 -0.494 1.00 0.77 H new ATOM 0 HD2 LYS A 15 11.880 -6.236 -1.048 1.00 0.95 H new ATOM 0 HD3 LYS A 15 11.599 -6.169 0.680 1.00 0.95 H new ATOM 0 HE2 LYS A 15 10.459 -8.111 -0.036 1.00 1.54 H new ATOM 0 HE3 LYS A 15 9.197 -6.918 0.198 1.00 1.54 H new ATOM 0 HZ1 LYS A 15 8.629 -7.054 -1.925 1.00 2.07 H new ATOM 0 HZ2 LYS A 15 10.221 -6.802 -2.459 1.00 2.07 H new ATOM 0 HZ3 LYS A 15 9.691 -8.370 -2.080 1.00 2.07 H new ATOM 254 N VAL A 16 8.629 -2.947 3.191 1.00 0.25 N ATOM 255 CA VAL A 16 7.700 -2.851 4.288 1.00 0.30 C ATOM 256 C VAL A 16 7.213 -1.421 4.479 1.00 0.31 C ATOM 257 O VAL A 16 6.048 -1.193 4.803 1.00 0.34 O ATOM 258 CB VAL A 16 8.311 -3.378 5.592 1.00 0.36 C ATOM 259 CG1 VAL A 16 8.405 -4.894 5.569 1.00 1.38 C ATOM 260 CG2 VAL A 16 9.672 -2.769 5.869 1.00 1.07 C ATOM 0 H VAL A 16 9.567 -3.252 3.451 1.00 0.25 H new ATOM 0 HA VAL A 16 6.844 -3.477 4.034 1.00 0.30 H new ATOM 0 HB VAL A 16 7.646 -3.078 6.402 1.00 0.36 H new ATOM 0 HG11 VAL A 16 8.841 -5.246 6.504 1.00 1.38 H new ATOM 0 HG12 VAL A 16 7.408 -5.319 5.451 1.00 1.38 H new ATOM 0 HG13 VAL A 16 9.033 -5.207 4.735 1.00 1.38 H new ATOM 0 HG21 VAL A 16 10.067 -3.171 6.802 1.00 1.07 H new ATOM 0 HG22 VAL A 16 10.352 -3.012 5.053 1.00 1.07 H new ATOM 0 HG23 VAL A 16 9.576 -1.686 5.952 1.00 1.07 H new ATOM 270 N ASN A 17 8.108 -0.466 4.269 1.00 0.31 N ATOM 271 CA ASN A 17 7.753 0.947 4.328 1.00 0.33 C ATOM 272 C ASN A 17 6.733 1.310 3.257 1.00 0.31 C ATOM 273 O ASN A 17 5.687 1.886 3.570 1.00 0.33 O ATOM 274 CB ASN A 17 8.989 1.839 4.188 1.00 0.35 C ATOM 275 CG ASN A 17 9.786 1.946 5.476 1.00 0.44 C ATOM 276 OD1 ASN A 17 9.109 1.831 6.612 1.00 1.21 O flip ATOM 277 ND2 ASN A 17 11.000 2.155 5.452 1.00 1.03 N flip ATOM 0 H ASN A 17 9.089 -0.644 4.055 1.00 0.31 H new ATOM 0 HA ASN A 17 7.306 1.120 5.307 1.00 0.33 H new ATOM 0 HB2 ASN A 17 9.630 1.442 3.401 1.00 0.35 H new ATOM 0 HB3 ASN A 17 8.679 2.836 3.874 1.00 0.35 H new ATOM 0 HD21 ASN A 17 11.486 2.237 4.559 1.00 1.03 H new ATOM 0 HD22 ASN A 17 11.519 2.246 6.325 1.00 1.03 H new ATOM 284 N VAL A 18 7.019 0.982 1.990 1.00 0.27 N ATOM 285 CA VAL A 18 6.108 1.306 0.918 1.00 0.27 C ATOM 286 C VAL A 18 4.791 0.555 1.095 1.00 0.29 C ATOM 287 O VAL A 18 3.724 1.053 0.741 1.00 0.32 O ATOM 288 CB VAL A 18 6.723 1.037 -0.458 1.00 0.25 C ATOM 289 CG1 VAL A 18 5.745 1.420 -1.557 1.00 0.29 C ATOM 290 CG2 VAL A 18 8.009 1.837 -0.600 1.00 0.27 C ATOM 0 H VAL A 18 7.868 0.498 1.698 1.00 0.27 H new ATOM 0 HA VAL A 18 5.904 2.376 0.966 1.00 0.27 H new ATOM 0 HB VAL A 18 6.946 -0.026 -0.550 1.00 0.25 H new ATOM 0 HG11 VAL A 18 6.196 1.223 -2.530 1.00 0.29 H new ATOM 0 HG12 VAL A 18 4.833 0.832 -1.454 1.00 0.29 H new ATOM 0 HG13 VAL A 18 5.504 2.480 -1.476 1.00 0.29 H new ATOM 0 HG21 VAL A 18 8.449 1.647 -1.579 1.00 0.27 H new ATOM 0 HG22 VAL A 18 7.789 2.900 -0.501 1.00 0.27 H new ATOM 0 HG23 VAL A 18 8.711 1.538 0.178 1.00 0.27 H new ATOM 300 N ASP A 19 4.878 -0.629 1.695 1.00 0.29 N ATOM 301 CA ASP A 19 3.696 -1.429 2.005 1.00 0.32 C ATOM 302 C ASP A 19 2.835 -0.742 3.058 1.00 0.33 C ATOM 303 O ASP A 19 1.638 -0.557 2.856 1.00 0.37 O ATOM 304 CB ASP A 19 4.096 -2.827 2.496 1.00 0.35 C ATOM 305 CG ASP A 19 2.908 -3.642 2.982 1.00 0.50 C ATOM 306 OD1 ASP A 19 2.189 -4.211 2.136 1.00 0.88 O ATOM 307 OD2 ASP A 19 2.677 -3.702 4.211 1.00 0.85 O ATOM 0 H ASP A 19 5.759 -1.058 1.978 1.00 0.29 H new ATOM 0 HA ASP A 19 3.116 -1.530 1.088 1.00 0.32 H new ATOM 0 HB2 ASP A 19 4.592 -3.363 1.687 1.00 0.35 H new ATOM 0 HB3 ASP A 19 4.820 -2.730 3.305 1.00 0.35 H new ATOM 312 N LEU A 20 3.459 -0.354 4.170 1.00 0.33 N ATOM 313 CA LEU A 20 2.751 0.297 5.270 1.00 0.36 C ATOM 314 C LEU A 20 2.009 1.537 4.788 1.00 0.35 C ATOM 315 O LEU A 20 0.806 1.681 5.025 1.00 0.37 O ATOM 316 CB LEU A 20 3.721 0.675 6.394 1.00 0.38 C ATOM 317 CG LEU A 20 4.277 -0.502 7.200 1.00 1.09 C ATOM 318 CD1 LEU A 20 5.335 -0.025 8.183 1.00 1.86 C ATOM 319 CD2 LEU A 20 3.154 -1.213 7.938 1.00 1.85 C ATOM 0 H LEU A 20 4.458 -0.480 4.332 1.00 0.33 H new ATOM 0 HA LEU A 20 2.022 -0.414 5.658 1.00 0.36 H new ATOM 0 HB2 LEU A 20 4.557 1.225 5.961 1.00 0.38 H new ATOM 0 HB3 LEU A 20 3.212 1.355 7.078 1.00 0.38 H new ATOM 0 HG LEU A 20 4.741 -1.205 6.508 1.00 1.09 H new ATOM 0 HD11 LEU A 20 5.718 -0.876 8.746 1.00 1.86 H new ATOM 0 HD12 LEU A 20 6.152 0.447 7.637 1.00 1.86 H new ATOM 0 HD13 LEU A 20 4.894 0.697 8.871 1.00 1.86 H new ATOM 0 HD21 LEU A 20 3.564 -2.048 8.507 1.00 1.85 H new ATOM 0 HD22 LEU A 20 2.666 -0.515 8.618 1.00 1.85 H new ATOM 0 HD23 LEU A 20 2.426 -1.587 7.219 1.00 1.85 H new ATOM 331 N ALA A 21 2.720 2.423 4.100 1.00 0.34 N ATOM 332 CA ALA A 21 2.121 3.648 3.596 1.00 0.36 C ATOM 333 C ALA A 21 0.987 3.337 2.633 1.00 0.34 C ATOM 334 O ALA A 21 -0.126 3.830 2.795 1.00 0.35 O ATOM 335 CB ALA A 21 3.175 4.503 2.916 1.00 0.40 C ATOM 0 H ALA A 21 3.710 2.314 3.880 1.00 0.34 H new ATOM 0 HA ALA A 21 1.708 4.203 4.438 1.00 0.36 H new ATOM 0 HB1 ALA A 21 2.716 5.418 2.542 1.00 0.40 H new ATOM 0 HB2 ALA A 21 3.956 4.756 3.633 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.611 3.950 2.084 1.00 0.40 H new ATOM 341 N ALA A 22 1.264 2.477 1.662 1.00 0.33 N ATOM 342 CA ALA A 22 0.277 2.124 0.650 1.00 0.33 C ATOM 343 C ALA A 22 -0.910 1.381 1.254 1.00 0.30 C ATOM 344 O ALA A 22 -1.987 1.346 0.668 1.00 0.30 O ATOM 345 CB ALA A 22 0.913 1.291 -0.447 1.00 0.36 C ATOM 0 H ALA A 22 2.165 2.011 1.554 1.00 0.33 H new ATOM 0 HA ALA A 22 -0.096 3.054 0.220 1.00 0.33 H new ATOM 0 HB1 ALA A 22 0.161 1.037 -1.194 1.00 0.36 H new ATOM 0 HB2 ALA A 22 1.714 1.861 -0.918 1.00 0.36 H new ATOM 0 HB3 ALA A 22 1.322 0.376 -0.018 1.00 0.36 H new ATOM 351 N ALA A 23 -0.712 0.798 2.429 1.00 0.31 N ATOM 352 CA ALA A 23 -1.762 0.056 3.094 1.00 0.30 C ATOM 353 C ALA A 23 -2.705 1.032 3.734 1.00 0.30 C ATOM 354 O ALA A 23 -3.925 0.931 3.602 1.00 0.27 O ATOM 355 CB ALA A 23 -1.183 -0.858 4.159 1.00 0.32 C ATOM 0 H ALA A 23 0.171 0.828 2.938 1.00 0.31 H new ATOM 0 HA ALA A 23 -2.286 -0.558 2.362 1.00 0.30 H new ATOM 0 HB1 ALA A 23 -1.990 -1.406 4.646 1.00 0.32 H new ATOM 0 HB2 ALA A 23 -0.493 -1.563 3.697 1.00 0.32 H new ATOM 0 HB3 ALA A 23 -0.651 -0.262 4.900 1.00 0.32 H new ATOM 361 N GLY A 24 -2.106 2.007 4.391 1.00 0.35 N ATOM 362 CA GLY A 24 -2.862 2.995 5.091 1.00 0.41 C ATOM 363 C GLY A 24 -3.607 3.896 4.135 1.00 0.39 C ATOM 364 O GLY A 24 -4.777 4.231 4.350 1.00 0.40 O ATOM 0 H GLY A 24 -1.094 2.125 4.447 1.00 0.35 H new ATOM 0 HA2 GLY A 24 -3.570 2.507 5.761 1.00 0.41 H new ATOM 0 HA3 GLY A 24 -2.196 3.593 5.713 1.00 0.41 H new ATOM 368 N VAL A 25 -2.921 4.270 3.062 1.00 0.40 N ATOM 369 CA VAL A 25 -3.510 5.084 2.014 1.00 0.43 C ATOM 370 C VAL A 25 -4.643 4.332 1.322 1.00 0.35 C ATOM 371 O VAL A 25 -5.716 4.887 1.114 1.00 0.34 O ATOM 372 CB VAL A 25 -2.450 5.508 0.972 1.00 0.58 C ATOM 373 CG1 VAL A 25 -3.080 6.310 -0.149 1.00 1.21 C ATOM 374 CG2 VAL A 25 -1.344 6.309 1.636 1.00 1.00 C ATOM 0 H VAL A 25 -1.947 4.018 2.897 1.00 0.40 H new ATOM 0 HA VAL A 25 -3.912 5.982 2.482 1.00 0.43 H new ATOM 0 HB VAL A 25 -2.019 4.604 0.542 1.00 0.58 H new ATOM 0 HG11 VAL A 25 -2.312 6.596 -0.868 1.00 1.21 H new ATOM 0 HG12 VAL A 25 -3.837 5.705 -0.648 1.00 1.21 H new ATOM 0 HG13 VAL A 25 -3.544 7.207 0.262 1.00 1.21 H new ATOM 0 HG21 VAL A 25 -0.606 6.600 0.888 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -1.767 7.203 2.095 1.00 1.00 H new ATOM 0 HG23 VAL A 25 -0.864 5.700 2.402 1.00 1.00 H new ATOM 384 N ALA A 26 -4.385 3.077 0.951 1.00 0.36 N ATOM 385 CA ALA A 26 -5.407 2.227 0.337 1.00 0.40 C ATOM 386 C ALA A 26 -6.689 2.193 1.160 1.00 0.37 C ATOM 387 O ALA A 26 -7.779 2.360 0.613 1.00 0.46 O ATOM 388 CB ALA A 26 -4.886 0.814 0.131 1.00 0.46 C ATOM 0 H ALA A 26 -3.477 2.626 1.065 1.00 0.36 H new ATOM 0 HA ALA A 26 -5.642 2.664 -0.633 1.00 0.40 H new ATOM 0 HB1 ALA A 26 -5.664 0.202 -0.326 1.00 0.46 H new ATOM 0 HB2 ALA A 26 -4.014 0.839 -0.522 1.00 0.46 H new ATOM 0 HB3 ALA A 26 -4.606 0.385 1.093 1.00 0.46 H new ATOM 394 N PHE A 27 -6.561 1.974 2.469 1.00 0.32 N ATOM 395 CA PHE A 27 -7.727 1.961 3.351 1.00 0.39 C ATOM 396 C PHE A 27 -8.467 3.295 3.281 1.00 0.46 C ATOM 397 O PHE A 27 -9.650 3.334 2.950 1.00 0.70 O ATOM 398 CB PHE A 27 -7.329 1.659 4.800 1.00 0.43 C ATOM 399 CG PHE A 27 -6.825 0.255 5.013 1.00 0.54 C ATOM 400 CD1 PHE A 27 -7.432 -0.819 4.381 1.00 1.08 C ATOM 401 CD2 PHE A 27 -5.741 0.011 5.842 1.00 1.03 C ATOM 402 CE1 PHE A 27 -6.970 -2.108 4.569 1.00 1.18 C ATOM 403 CE2 PHE A 27 -5.273 -1.277 6.034 1.00 1.17 C ATOM 404 CZ PHE A 27 -5.889 -2.337 5.397 1.00 0.93 C ATOM 0 H PHE A 27 -5.671 1.805 2.938 1.00 0.32 H new ATOM 0 HA PHE A 27 -8.390 1.167 3.008 1.00 0.39 H new ATOM 0 HB2 PHE A 27 -6.556 2.363 5.109 1.00 0.43 H new ATOM 0 HB3 PHE A 27 -8.191 1.828 5.446 1.00 0.43 H new ATOM 0 HD1 PHE A 27 -8.278 -0.646 3.732 1.00 1.08 H new ATOM 0 HD2 PHE A 27 -5.256 0.835 6.344 1.00 1.03 H new ATOM 0 HE1 PHE A 27 -7.454 -2.934 4.069 1.00 1.18 H new ATOM 0 HE2 PHE A 27 -4.427 -1.454 6.681 1.00 1.17 H new ATOM 0 HZ PHE A 27 -5.526 -3.343 5.546 1.00 0.93 H new ATOM 414 N LYS A 28 -7.760 4.374 3.610 1.00 0.39 N ATOM 415 CA LYS A 28 -8.325 5.722 3.497 1.00 0.49 C ATOM 416 C LYS A 28 -9.037 5.916 2.162 1.00 0.53 C ATOM 417 O LYS A 28 -10.272 6.046 2.122 1.00 0.72 O ATOM 418 CB LYS A 28 -7.235 6.780 3.670 1.00 0.52 C ATOM 419 CG LYS A 28 -6.726 6.897 5.095 1.00 0.73 C ATOM 420 CD LYS A 28 -5.884 8.147 5.274 1.00 1.40 C ATOM 421 CE LYS A 28 -5.452 8.327 6.718 1.00 1.99 C ATOM 422 NZ LYS A 28 -4.774 9.630 6.934 1.00 2.26 N ATOM 0 H LYS A 28 -6.801 4.345 3.955 1.00 0.39 H new ATOM 0 HA LYS A 28 -9.060 5.839 4.294 1.00 0.49 H new ATOM 0 HB2 LYS A 28 -6.399 6.540 3.013 1.00 0.52 H new ATOM 0 HB3 LYS A 28 -7.624 7.747 3.351 1.00 0.52 H new ATOM 0 HG2 LYS A 28 -7.570 6.921 5.785 1.00 0.73 H new ATOM 0 HG3 LYS A 28 -6.134 6.017 5.346 1.00 0.73 H new ATOM 0 HD2 LYS A 28 -5.003 8.088 4.635 1.00 1.40 H new ATOM 0 HD3 LYS A 28 -6.453 9.019 4.952 1.00 1.40 H new ATOM 0 HE2 LYS A 28 -6.324 8.259 7.369 1.00 1.99 H new ATOM 0 HE3 LYS A 28 -4.780 7.517 7.000 1.00 1.99 H new ATOM 0 HZ1 LYS A 28 -4.495 9.715 7.932 1.00 2.26 H new ATOM 0 HZ2 LYS A 28 -3.928 9.685 6.332 1.00 2.26 H new ATOM 0 HZ3 LYS A 28 -5.424 10.404 6.690 1.00 2.26 H new ATOM 436 N GLU A 29 -8.274 5.858 1.080 1.00 0.51 N ATOM 437 CA GLU A 29 -8.776 6.155 -0.236 1.00 0.72 C ATOM 438 C GLU A 29 -9.984 5.303 -0.575 1.00 0.83 C ATOM 439 O GLU A 29 -11.095 5.828 -0.734 1.00 1.02 O ATOM 440 CB GLU A 29 -7.651 5.907 -1.241 1.00 0.85 C ATOM 441 CG GLU A 29 -7.950 6.360 -2.651 1.00 1.25 C ATOM 442 CD GLU A 29 -8.649 5.305 -3.491 1.00 1.49 C ATOM 443 OE1 GLU A 29 -8.035 4.250 -3.765 1.00 1.60 O ATOM 444 OE2 GLU A 29 -9.811 5.530 -3.895 1.00 2.07 O ATOM 0 H GLU A 29 -7.287 5.602 1.100 1.00 0.51 H new ATOM 0 HA GLU A 29 -9.098 7.196 -0.273 1.00 0.72 H new ATOM 0 HB2 GLU A 29 -6.753 6.417 -0.893 1.00 0.85 H new ATOM 0 HB3 GLU A 29 -7.426 4.841 -1.257 1.00 0.85 H new ATOM 0 HG2 GLU A 29 -8.573 7.254 -2.613 1.00 1.25 H new ATOM 0 HG3 GLU A 29 -7.017 6.642 -3.139 1.00 1.25 H new ATOM 451 N ARG A 30 -9.778 3.989 -0.567 1.00 0.75 N ATOM 452 CA ARG A 30 -10.743 3.068 -1.135 1.00 0.92 C ATOM 453 C ARG A 30 -12.014 3.000 -0.313 1.00 1.01 C ATOM 454 O ARG A 30 -13.107 2.866 -0.866 1.00 1.17 O ATOM 455 CB ARG A 30 -10.152 1.669 -1.291 1.00 0.95 C ATOM 456 CG ARG A 30 -11.052 0.733 -2.086 1.00 1.25 C ATOM 457 CD ARG A 30 -11.082 1.078 -3.576 1.00 1.86 C ATOM 458 NE ARG A 30 -11.173 2.521 -3.828 1.00 2.39 N ATOM 459 CZ ARG A 30 -12.274 3.161 -4.222 1.00 2.99 C ATOM 460 NH1 ARG A 30 -13.376 2.484 -4.532 1.00 3.23 N ATOM 461 NH2 ARG A 30 -12.248 4.485 -4.325 1.00 3.68 N ATOM 0 H ARG A 30 -8.950 3.543 -0.172 1.00 0.75 H new ATOM 0 HA ARG A 30 -10.997 3.455 -2.122 1.00 0.92 H new ATOM 0 HB2 ARG A 30 -9.184 1.742 -1.786 1.00 0.95 H new ATOM 0 HB3 ARG A 30 -9.974 1.243 -0.304 1.00 0.95 H new ATOM 0 HG2 ARG A 30 -10.706 -0.293 -1.960 1.00 1.25 H new ATOM 0 HG3 ARG A 30 -12.064 0.779 -1.685 1.00 1.25 H new ATOM 0 HD2 ARG A 30 -10.183 0.687 -4.052 1.00 1.86 H new ATOM 0 HD3 ARG A 30 -11.932 0.579 -4.042 1.00 1.86 H new ATOM 0 HE ARG A 30 -10.329 3.077 -3.691 1.00 2.39 H new ATOM 0 HH11 ARG A 30 -13.384 1.466 -4.469 1.00 3.23 H new ATOM 0 HH12 ARG A 30 -14.213 2.983 -4.832 1.00 3.23 H new ATOM 0 HH21 ARG A 30 -11.394 4.997 -4.104 1.00 3.68 H new ATOM 0 HH22 ARG A 30 -13.082 4.990 -4.625 1.00 3.68 H new ATOM 475 N TYR A 31 -11.880 3.080 1.003 1.00 0.98 N ATOM 476 CA TYR A 31 -13.040 3.019 1.867 1.00 1.16 C ATOM 477 C TYR A 31 -13.974 4.194 1.613 1.00 1.45 C ATOM 478 O TYR A 31 -15.160 3.976 1.353 1.00 1.82 O ATOM 479 CB TYR A 31 -12.637 2.925 3.333 1.00 1.06 C ATOM 480 CG TYR A 31 -12.395 1.496 3.760 1.00 0.98 C ATOM 481 CD1 TYR A 31 -13.398 0.548 3.624 1.00 1.52 C ATOM 482 CD2 TYR A 31 -11.181 1.091 4.290 1.00 0.84 C ATOM 483 CE1 TYR A 31 -13.202 -0.759 4.011 1.00 1.59 C ATOM 484 CE2 TYR A 31 -10.974 -0.217 4.678 1.00 0.92 C ATOM 485 CZ TYR A 31 -11.986 -1.138 4.538 1.00 1.15 C ATOM 486 OH TYR A 31 -11.780 -2.440 4.942 1.00 1.31 O ATOM 0 H TYR A 31 -10.989 3.186 1.487 1.00 0.98 H new ATOM 0 HA TYR A 31 -13.588 2.108 1.626 1.00 1.16 H new ATOM 0 HB2 TYR A 31 -11.734 3.512 3.500 1.00 1.06 H new ATOM 0 HB3 TYR A 31 -13.420 3.362 3.953 1.00 1.06 H new ATOM 0 HD1 TYR A 31 -14.350 0.840 3.207 1.00 1.52 H new ATOM 0 HD2 TYR A 31 -10.383 1.811 4.401 1.00 0.84 H new ATOM 0 HE1 TYR A 31 -13.996 -1.483 3.902 1.00 1.59 H new ATOM 0 HE2 TYR A 31 -10.022 -0.516 5.090 1.00 0.92 H new ATOM 0 HH TYR A 31 -10.868 -2.535 5.288 1.00 1.31 H new ATOM 496 N ASN A 32 -13.450 5.430 1.649 1.00 1.44 N ATOM 497 CA ASN A 32 -14.283 6.609 1.362 1.00 1.86 C ATOM 498 C ASN A 32 -13.526 7.912 1.605 1.00 1.63 C ATOM 499 O ASN A 32 -14.134 8.946 1.894 1.00 2.11 O ATOM 500 CB ASN A 32 -15.545 6.614 2.239 1.00 2.65 C ATOM 501 CG ASN A 32 -16.620 7.580 1.755 1.00 3.48 C ATOM 502 OD1 ASN A 32 -16.745 7.732 0.444 1.00 3.97 O flip ATOM 503 ND2 ASN A 32 -17.345 8.172 2.559 1.00 4.04 N flip ATOM 0 H ASN A 32 -12.476 5.637 1.869 1.00 1.44 H new ATOM 0 HA ASN A 32 -14.557 6.545 0.309 1.00 1.86 H new ATOM 0 HB2 ASN A 32 -15.960 5.607 2.269 1.00 2.65 H new ATOM 0 HB3 ASN A 32 -15.267 6.875 3.260 1.00 2.65 H new ATOM 0 HD21 ASN A 32 -17.218 8.029 3.561 1.00 4.04 H new ATOM 0 HD22 ASN A 32 -18.071 8.804 2.222 1.00 4.04 H new ATOM 510 N MET A 33 -12.214 7.902 1.476 1.00 1.33 N ATOM 511 CA MET A 33 -11.459 9.098 1.824 1.00 1.71 C ATOM 512 C MET A 33 -10.610 9.565 0.660 1.00 1.41 C ATOM 513 O MET A 33 -9.865 8.789 0.074 1.00 1.51 O ATOM 514 CB MET A 33 -10.585 8.854 3.057 1.00 2.55 C ATOM 515 CG MET A 33 -10.072 10.133 3.697 1.00 3.32 C ATOM 516 SD MET A 33 -11.410 11.175 4.313 1.00 4.25 S ATOM 517 CE MET A 33 -10.496 12.600 4.895 1.00 5.24 C ATOM 0 H MET A 33 -11.661 7.112 1.145 1.00 1.33 H new ATOM 0 HA MET A 33 -12.176 9.884 2.060 1.00 1.71 H new ATOM 0 HB2 MET A 33 -11.159 8.293 3.794 1.00 2.55 H new ATOM 0 HB3 MET A 33 -9.736 8.232 2.774 1.00 2.55 H new ATOM 0 HG2 MET A 33 -9.402 9.882 4.519 1.00 3.32 H new ATOM 0 HG3 MET A 33 -9.486 10.692 2.968 1.00 3.32 H new ATOM 0 HE1 MET A 33 -11.189 13.334 5.305 1.00 5.24 H new ATOM 0 HE2 MET A 33 -9.794 12.291 5.670 1.00 5.24 H new ATOM 0 HE3 MET A 33 -9.947 13.044 4.065 1.00 5.24 H new ATOM 527 N PRO A 34 -10.718 10.849 0.307 1.00 1.34 N ATOM 528 CA PRO A 34 -9.930 11.455 -0.770 1.00 1.43 C ATOM 529 C PRO A 34 -8.455 11.618 -0.398 1.00 1.29 C ATOM 530 O PRO A 34 -7.839 12.639 -0.711 1.00 1.91 O ATOM 531 CB PRO A 34 -10.581 12.833 -0.970 1.00 1.79 C ATOM 532 CG PRO A 34 -11.871 12.777 -0.221 1.00 1.69 C ATOM 533 CD PRO A 34 -11.647 11.816 0.903 1.00 1.49 C ATOM 0 HA PRO A 34 -9.933 10.833 -1.665 1.00 1.43 H new ATOM 0 HB2 PRO A 34 -9.940 13.629 -0.589 1.00 1.79 H new ATOM 0 HB3 PRO A 34 -10.750 13.038 -2.027 1.00 1.79 H new ATOM 0 HG2 PRO A 34 -12.148 13.762 0.156 1.00 1.69 H new ATOM 0 HG3 PRO A 34 -12.684 12.442 -0.866 1.00 1.69 H new ATOM 0 HD2 PRO A 34 -11.219 12.306 1.777 1.00 1.49 H new ATOM 0 HD3 PRO A 34 -12.575 11.343 1.225 1.00 1.49 H new ATOM 541 N VAL A 35 -7.893 10.604 0.256 1.00 0.78 N ATOM 542 CA VAL A 35 -6.485 10.614 0.606 1.00 0.60 C ATOM 543 C VAL A 35 -5.677 10.560 -0.687 1.00 0.73 C ATOM 544 O VAL A 35 -5.994 9.786 -1.599 1.00 1.16 O ATOM 545 CB VAL A 35 -6.107 9.432 1.547 1.00 0.70 C ATOM 546 CG1 VAL A 35 -5.953 8.131 0.781 1.00 1.25 C ATOM 547 CG2 VAL A 35 -4.834 9.754 2.315 1.00 1.38 C ATOM 0 H VAL A 35 -8.396 9.767 0.552 1.00 0.78 H new ATOM 0 HA VAL A 35 -6.259 11.527 1.158 1.00 0.60 H new ATOM 0 HB VAL A 35 -6.924 9.299 2.256 1.00 0.70 H new ATOM 0 HG11 VAL A 35 -5.689 7.331 1.472 1.00 1.25 H new ATOM 0 HG12 VAL A 35 -6.893 7.887 0.285 1.00 1.25 H new ATOM 0 HG13 VAL A 35 -5.166 8.239 0.034 1.00 1.25 H new ATOM 0 HG21 VAL A 35 -4.582 8.919 2.969 1.00 1.38 H new ATOM 0 HG22 VAL A 35 -4.018 9.924 1.612 1.00 1.38 H new ATOM 0 HG23 VAL A 35 -4.988 10.651 2.915 1.00 1.38 H new ATOM 557 N ILE A 36 -4.671 11.406 -0.804 1.00 0.73 N ATOM 558 CA ILE A 36 -3.956 11.541 -2.059 1.00 0.96 C ATOM 559 C ILE A 36 -2.846 10.504 -2.173 1.00 0.82 C ATOM 560 O ILE A 36 -1.692 10.769 -1.824 1.00 0.79 O ATOM 561 CB ILE A 36 -3.378 12.962 -2.227 1.00 1.32 C ATOM 562 CG1 ILE A 36 -4.475 14.006 -2.028 1.00 1.56 C ATOM 563 CG2 ILE A 36 -2.763 13.126 -3.607 1.00 1.57 C ATOM 564 CD1 ILE A 36 -3.962 15.430 -1.978 1.00 2.20 C ATOM 0 H ILE A 36 -4.332 12.006 -0.052 1.00 0.73 H new ATOM 0 HA ILE A 36 -4.674 11.368 -2.861 1.00 0.96 H new ATOM 0 HB ILE A 36 -2.603 13.108 -1.474 1.00 1.32 H new ATOM 0 HG12 ILE A 36 -5.198 13.919 -2.839 1.00 1.56 H new ATOM 0 HG13 ILE A 36 -5.007 13.789 -1.102 1.00 1.56 H new ATOM 0 HG21 ILE A 36 -2.360 14.134 -3.708 1.00 1.57 H new ATOM 0 HG22 ILE A 36 -1.961 12.400 -3.736 1.00 1.57 H new ATOM 0 HG23 ILE A 36 -3.527 12.962 -4.367 1.00 1.57 H new ATOM 0 HD11 ILE A 36 -4.799 16.113 -1.835 1.00 2.20 H new ATOM 0 HD12 ILE A 36 -3.261 15.535 -1.150 1.00 2.20 H new ATOM 0 HD13 ILE A 36 -3.456 15.667 -2.914 1.00 2.20 H new ATOM 576 N ALA A 37 -3.228 9.298 -2.589 1.00 0.82 N ATOM 577 CA ALA A 37 -2.281 8.223 -2.887 1.00 0.81 C ATOM 578 C ALA A 37 -1.070 8.704 -3.680 1.00 0.90 C ATOM 579 O ALA A 37 0.061 8.404 -3.318 1.00 0.79 O ATOM 580 CB ALA A 37 -2.985 7.106 -3.646 1.00 1.04 C ATOM 0 H ALA A 37 -4.204 9.037 -2.729 1.00 0.82 H new ATOM 0 HA ALA A 37 -1.911 7.852 -1.931 1.00 0.81 H new ATOM 0 HB1 ALA A 37 -2.273 6.310 -3.864 1.00 1.04 H new ATOM 0 HB2 ALA A 37 -3.798 6.709 -3.038 1.00 1.04 H new ATOM 0 HB3 ALA A 37 -3.388 7.498 -4.580 1.00 1.04 H new ATOM 586 N GLU A 38 -1.311 9.441 -4.760 1.00 1.18 N ATOM 587 CA GLU A 38 -0.219 9.926 -5.606 1.00 1.35 C ATOM 588 C GLU A 38 0.762 10.805 -4.817 1.00 1.26 C ATOM 589 O GLU A 38 1.947 10.860 -5.132 1.00 1.29 O ATOM 590 CB GLU A 38 -0.747 10.671 -6.833 1.00 1.71 C ATOM 591 CG GLU A 38 -1.355 12.010 -6.506 1.00 2.03 C ATOM 592 CD GLU A 38 -1.766 12.789 -7.737 1.00 2.46 C ATOM 593 OE1 GLU A 38 -0.873 13.297 -8.450 1.00 2.71 O ATOM 594 OE2 GLU A 38 -2.981 12.894 -8.005 1.00 2.74 O ATOM 0 H GLU A 38 -2.243 9.715 -5.070 1.00 1.18 H new ATOM 0 HA GLU A 38 0.326 9.049 -5.955 1.00 1.35 H new ATOM 0 HB2 GLU A 38 0.070 10.814 -7.541 1.00 1.71 H new ATOM 0 HB3 GLU A 38 -1.495 10.053 -7.330 1.00 1.71 H new ATOM 0 HG2 GLU A 38 -2.227 11.861 -5.869 1.00 2.03 H new ATOM 0 HG3 GLU A 38 -0.638 12.598 -5.933 1.00 2.03 H new ATOM 601 N ALA A 39 0.278 11.473 -3.780 1.00 1.23 N ATOM 602 CA ALA A 39 1.146 12.296 -2.942 1.00 1.29 C ATOM 603 C ALA A 39 1.858 11.452 -1.898 1.00 1.09 C ATOM 604 O ALA A 39 2.928 11.813 -1.432 1.00 1.19 O ATOM 605 CB ALA A 39 0.377 13.432 -2.287 1.00 1.45 C ATOM 0 H ALA A 39 -0.702 11.464 -3.498 1.00 1.23 H new ATOM 0 HA ALA A 39 1.900 12.740 -3.592 1.00 1.29 H new ATOM 0 HB1 ALA A 39 1.055 14.023 -1.671 1.00 1.45 H new ATOM 0 HB2 ALA A 39 -0.060 14.067 -3.057 1.00 1.45 H new ATOM 0 HB3 ALA A 39 -0.416 13.022 -1.662 1.00 1.45 H new ATOM 611 N VAL A 40 1.267 10.342 -1.487 1.00 0.85 N ATOM 612 CA VAL A 40 2.002 9.381 -0.683 1.00 0.71 C ATOM 613 C VAL A 40 3.067 8.715 -1.544 1.00 0.63 C ATOM 614 O VAL A 40 4.149 8.368 -1.070 1.00 0.65 O ATOM 615 CB VAL A 40 1.062 8.337 -0.076 1.00 0.58 C ATOM 616 CG1 VAL A 40 1.816 7.434 0.889 1.00 1.14 C ATOM 617 CG2 VAL A 40 -0.081 9.049 0.629 1.00 0.98 C ATOM 0 H VAL A 40 0.301 10.088 -1.691 1.00 0.85 H new ATOM 0 HA VAL A 40 2.483 9.905 0.143 1.00 0.71 H new ATOM 0 HB VAL A 40 0.658 7.707 -0.869 1.00 0.58 H new ATOM 0 HG11 VAL A 40 1.131 6.699 1.310 1.00 1.14 H new ATOM 0 HG12 VAL A 40 2.617 6.921 0.357 1.00 1.14 H new ATOM 0 HG13 VAL A 40 2.242 8.035 1.693 1.00 1.14 H new ATOM 0 HG21 VAL A 40 -0.756 8.312 1.064 1.00 0.98 H new ATOM 0 HG22 VAL A 40 0.319 9.686 1.418 1.00 0.98 H new ATOM 0 HG23 VAL A 40 -0.627 9.661 -0.089 1.00 0.98 H new ATOM 627 N GLU A 41 2.748 8.570 -2.826 1.00 0.67 N ATOM 628 CA GLU A 41 3.717 8.161 -3.831 1.00 0.70 C ATOM 629 C GLU A 41 4.866 9.171 -3.852 1.00 0.78 C ATOM 630 O GLU A 41 6.026 8.796 -4.022 1.00 0.72 O ATOM 631 CB GLU A 41 3.035 8.083 -5.203 1.00 0.88 C ATOM 632 CG GLU A 41 3.950 7.691 -6.352 1.00 1.01 C ATOM 633 CD GLU A 41 4.203 6.199 -6.434 1.00 1.29 C ATOM 634 OE1 GLU A 41 3.348 5.483 -6.998 1.00 1.41 O ATOM 635 OE2 GLU A 41 5.269 5.746 -5.970 1.00 1.75 O ATOM 0 H GLU A 41 1.811 8.733 -3.195 1.00 0.67 H new ATOM 0 HA GLU A 41 4.115 7.175 -3.591 1.00 0.70 H new ATOM 0 HB2 GLU A 41 2.219 7.363 -5.146 1.00 0.88 H new ATOM 0 HB3 GLU A 41 2.590 9.053 -5.427 1.00 0.88 H new ATOM 0 HG2 GLU A 41 3.510 8.030 -7.290 1.00 1.01 H new ATOM 0 HG3 GLU A 41 4.903 8.209 -6.242 1.00 1.01 H new ATOM 642 N ARG A 42 4.532 10.463 -3.690 1.00 1.04 N ATOM 643 CA ARG A 42 5.548 11.506 -3.503 1.00 1.20 C ATOM 644 C ARG A 42 6.565 11.140 -2.415 1.00 1.08 C ATOM 645 O ARG A 42 7.751 11.452 -2.535 1.00 1.12 O ATOM 646 CB ARG A 42 4.926 12.857 -3.133 1.00 1.56 C ATOM 647 CG ARG A 42 4.693 13.795 -4.305 1.00 1.84 C ATOM 648 CD ARG A 42 3.725 13.207 -5.304 1.00 1.95 C ATOM 649 NE ARG A 42 2.832 14.217 -5.866 1.00 1.93 N ATOM 650 CZ ARG A 42 2.012 13.995 -6.892 1.00 2.25 C ATOM 651 NH1 ARG A 42 2.046 12.836 -7.537 1.00 2.86 N ATOM 652 NH2 ARG A 42 1.171 14.939 -7.287 1.00 2.43 N ATOM 0 H ARG A 42 3.571 10.806 -3.685 1.00 1.04 H new ATOM 0 HA ARG A 42 6.056 11.585 -4.464 1.00 1.20 H new ATOM 0 HB2 ARG A 42 3.973 12.678 -2.635 1.00 1.56 H new ATOM 0 HB3 ARG A 42 5.575 13.354 -2.412 1.00 1.56 H new ATOM 0 HG2 ARG A 42 4.306 14.746 -3.939 1.00 1.84 H new ATOM 0 HG3 ARG A 42 5.642 14.005 -4.798 1.00 1.84 H new ATOM 0 HD2 ARG A 42 4.282 12.728 -6.109 1.00 1.95 H new ATOM 0 HD3 ARG A 42 3.133 12.430 -4.820 1.00 1.95 H new ATOM 0 HE ARG A 42 2.837 15.147 -5.448 1.00 1.93 H new ATOM 0 HH11 ARG A 42 2.702 12.110 -7.248 1.00 2.86 H new ATOM 0 HH12 ARG A 42 1.416 12.671 -8.322 1.00 2.86 H new ATOM 0 HH21 ARG A 42 1.151 15.838 -6.805 1.00 2.43 H new ATOM 0 HH22 ARG A 42 0.544 14.767 -8.073 1.00 2.43 H new ATOM 666 N GLU A 43 6.101 10.490 -1.345 1.00 1.02 N ATOM 667 CA GLU A 43 6.942 10.217 -0.179 1.00 1.15 C ATOM 668 C GLU A 43 7.702 8.902 -0.321 1.00 1.03 C ATOM 669 O GLU A 43 8.731 8.696 0.327 1.00 1.43 O ATOM 670 CB GLU A 43 6.088 10.159 1.096 1.00 1.38 C ATOM 671 CG GLU A 43 5.378 11.457 1.434 1.00 1.70 C ATOM 672 CD GLU A 43 4.541 11.346 2.693 1.00 2.14 C ATOM 673 OE1 GLU A 43 5.123 11.247 3.793 1.00 2.40 O ATOM 674 OE2 GLU A 43 3.295 11.363 2.594 1.00 2.63 O ATOM 0 H GLU A 43 5.145 10.143 -1.263 1.00 1.02 H new ATOM 0 HA GLU A 43 7.664 11.031 -0.111 1.00 1.15 H new ATOM 0 HB2 GLU A 43 5.344 9.370 0.985 1.00 1.38 H new ATOM 0 HB3 GLU A 43 6.726 9.879 1.934 1.00 1.38 H new ATOM 0 HG2 GLU A 43 6.116 12.250 1.560 1.00 1.70 H new ATOM 0 HG3 GLU A 43 4.739 11.746 0.600 1.00 1.70 H new ATOM 681 N GLN A 44 7.199 8.013 -1.158 1.00 0.74 N ATOM 682 CA GLN A 44 7.789 6.689 -1.296 1.00 0.80 C ATOM 683 C GLN A 44 8.651 6.609 -2.550 1.00 0.65 C ATOM 684 O GLN A 44 8.308 7.181 -3.583 1.00 0.70 O ATOM 685 CB GLN A 44 6.692 5.622 -1.333 1.00 0.97 C ATOM 686 CG GLN A 44 5.764 5.663 -0.126 1.00 1.65 C ATOM 687 CD GLN A 44 6.489 5.473 1.198 1.00 2.74 C ATOM 688 OE1 GLN A 44 7.549 4.680 1.197 1.00 3.44 O flip ATOM 689 NE2 GLN A 44 6.085 6.021 2.221 1.00 3.29 N flip ATOM 0 H GLN A 44 6.386 8.180 -1.752 1.00 0.74 H new ATOM 0 HA GLN A 44 8.428 6.506 -0.432 1.00 0.80 H new ATOM 0 HB2 GLN A 44 6.101 5.751 -2.240 1.00 0.97 H new ATOM 0 HB3 GLN A 44 7.156 4.637 -1.392 1.00 0.97 H new ATOM 0 HG2 GLN A 44 5.240 6.619 -0.111 1.00 1.65 H new ATOM 0 HG3 GLN A 44 5.007 4.886 -0.232 1.00 1.65 H new ATOM 0 HE21 GLN A 44 5.265 6.626 2.186 1.00 3.29 H new ATOM 0 HE22 GLN A 44 6.570 5.871 3.106 1.00 3.29 H new ATOM 698 N PRO A 45 9.797 5.921 -2.471 1.00 0.69 N ATOM 699 CA PRO A 45 10.706 5.766 -3.609 1.00 0.75 C ATOM 700 C PRO A 45 10.108 4.901 -4.713 1.00 0.63 C ATOM 701 O PRO A 45 9.272 4.032 -4.454 1.00 0.61 O ATOM 702 CB PRO A 45 11.938 5.071 -3.009 1.00 0.96 C ATOM 703 CG PRO A 45 11.787 5.197 -1.530 1.00 1.08 C ATOM 704 CD PRO A 45 10.311 5.255 -1.268 1.00 0.87 C ATOM 0 HA PRO A 45 10.928 6.726 -4.075 1.00 0.75 H new ATOM 0 HB2 PRO A 45 11.984 4.025 -3.311 1.00 0.96 H new ATOM 0 HB3 PRO A 45 12.860 5.542 -3.351 1.00 0.96 H new ATOM 0 HG2 PRO A 45 12.241 4.349 -1.018 1.00 1.08 H new ATOM 0 HG3 PRO A 45 12.284 6.095 -1.162 1.00 1.08 H new ATOM 0 HD2 PRO A 45 9.883 4.261 -1.141 1.00 0.87 H new ATOM 0 HD3 PRO A 45 10.082 5.819 -0.364 1.00 0.87 H new ATOM 712 N GLU A 46 10.572 5.121 -5.939 1.00 0.63 N ATOM 713 CA GLU A 46 10.105 4.361 -7.094 1.00 0.62 C ATOM 714 C GLU A 46 10.481 2.890 -6.958 1.00 0.52 C ATOM 715 O GLU A 46 9.876 2.019 -7.586 1.00 0.54 O ATOM 716 CB GLU A 46 10.694 4.936 -8.383 1.00 0.73 C ATOM 717 CG GLU A 46 10.428 4.083 -9.609 1.00 0.80 C ATOM 718 CD GLU A 46 10.926 4.725 -10.882 1.00 1.16 C ATOM 719 OE1 GLU A 46 12.123 4.582 -11.194 1.00 1.48 O ATOM 720 OE2 GLU A 46 10.121 5.383 -11.573 1.00 1.64 O ATOM 0 H GLU A 46 11.276 5.825 -6.159 1.00 0.63 H new ATOM 0 HA GLU A 46 9.019 4.439 -7.137 1.00 0.62 H new ATOM 0 HB2 GLU A 46 10.282 5.932 -8.548 1.00 0.73 H new ATOM 0 HB3 GLU A 46 11.771 5.053 -8.259 1.00 0.73 H new ATOM 0 HG2 GLU A 46 10.909 3.113 -9.483 1.00 0.80 H new ATOM 0 HG3 GLU A 46 9.357 3.899 -9.694 1.00 0.80 H new ATOM 727 N HIS A 47 11.495 2.632 -6.138 1.00 0.48 N ATOM 728 CA HIS A 47 11.969 1.280 -5.872 1.00 0.47 C ATOM 729 C HIS A 47 10.798 0.334 -5.590 1.00 0.35 C ATOM 730 O HIS A 47 10.811 -0.824 -6.009 1.00 0.43 O ATOM 731 CB HIS A 47 12.929 1.295 -4.677 1.00 0.56 C ATOM 732 CG HIS A 47 13.973 0.218 -4.711 1.00 0.71 C ATOM 733 ND1 HIS A 47 15.250 0.403 -4.234 1.00 1.18 N ATOM 734 CD2 HIS A 47 13.932 -1.054 -5.176 1.00 0.71 C ATOM 735 CE1 HIS A 47 15.952 -0.697 -4.410 1.00 1.22 C ATOM 736 NE2 HIS A 47 15.176 -1.599 -4.979 1.00 0.95 N ATOM 0 H HIS A 47 12.011 3.356 -5.639 1.00 0.48 H new ATOM 0 HA HIS A 47 12.494 0.918 -6.756 1.00 0.47 H new ATOM 0 HB2 HIS A 47 13.425 2.265 -4.636 1.00 0.56 H new ATOM 0 HB3 HIS A 47 12.350 1.195 -3.759 1.00 0.56 H new ATOM 0 HD2 HIS A 47 13.079 -1.547 -5.619 1.00 0.71 H new ATOM 0 HE1 HIS A 47 16.987 -0.837 -4.135 1.00 1.22 H new ATOM 0 HE2 HIS A 47 15.455 -2.547 -5.231 1.00 0.95 H new ATOM 745 N LEU A 48 9.785 0.839 -4.894 1.00 0.25 N ATOM 746 CA LEU A 48 8.571 0.072 -4.650 1.00 0.21 C ATOM 747 C LEU A 48 7.366 0.770 -5.252 1.00 0.27 C ATOM 748 O LEU A 48 6.288 0.679 -4.699 1.00 0.31 O ATOM 749 CB LEU A 48 8.277 -0.117 -3.153 1.00 0.26 C ATOM 750 CG LEU A 48 9.140 -1.105 -2.371 1.00 0.27 C ATOM 751 CD1 LEU A 48 9.322 -2.397 -3.151 1.00 0.28 C ATOM 752 CD2 LEU A 48 10.459 -0.457 -2.034 1.00 0.26 C ATOM 0 H LEU A 48 9.781 1.775 -4.490 1.00 0.25 H new ATOM 0 HA LEU A 48 8.742 -0.901 -5.111 1.00 0.21 H new ATOM 0 HB2 LEU A 48 8.364 0.856 -2.670 1.00 0.26 H new ATOM 0 HB3 LEU A 48 7.238 -0.431 -3.054 1.00 0.26 H new ATOM 0 HG LEU A 48 8.641 -1.369 -1.439 1.00 0.27 H new ATOM 0 HD11 LEU A 48 9.940 -3.086 -2.575 1.00 0.28 H new ATOM 0 HD12 LEU A 48 8.348 -2.851 -3.336 1.00 0.28 H new ATOM 0 HD13 LEU A 48 9.809 -2.182 -4.102 1.00 0.28 H new ATOM 0 HD21 LEU A 48 11.077 -1.160 -1.476 1.00 0.26 H new ATOM 0 HD22 LEU A 48 10.971 -0.174 -2.954 1.00 0.26 H new ATOM 0 HD23 LEU A 48 10.283 0.432 -1.429 1.00 0.26 H new ATOM 764 N ARG A 49 7.523 1.466 -6.368 1.00 0.31 N ATOM 765 CA ARG A 49 6.374 2.143 -6.964 1.00 0.41 C ATOM 766 C ARG A 49 5.368 1.120 -7.488 1.00 0.41 C ATOM 767 O ARG A 49 4.177 1.196 -7.197 1.00 0.43 O ATOM 768 CB ARG A 49 6.787 3.104 -8.079 1.00 0.54 C ATOM 769 CG ARG A 49 5.595 3.787 -8.732 1.00 1.23 C ATOM 770 CD ARG A 49 5.947 5.154 -9.289 1.00 1.31 C ATOM 771 NE ARG A 49 6.820 5.091 -10.458 1.00 1.89 N ATOM 772 CZ ARG A 49 6.738 5.945 -11.477 1.00 2.35 C ATOM 773 NH1 ARG A 49 5.786 6.869 -11.493 1.00 2.52 N ATOM 774 NH2 ARG A 49 7.606 5.878 -12.475 1.00 3.17 N ATOM 0 H ARG A 49 8.404 1.578 -6.869 1.00 0.31 H new ATOM 0 HA ARG A 49 5.905 2.738 -6.181 1.00 0.41 H new ATOM 0 HB2 ARG A 49 7.457 3.861 -7.672 1.00 0.54 H new ATOM 0 HB3 ARG A 49 7.348 2.557 -8.837 1.00 0.54 H new ATOM 0 HG2 ARG A 49 5.214 3.157 -9.536 1.00 1.23 H new ATOM 0 HG3 ARG A 49 4.793 3.891 -8.001 1.00 1.23 H new ATOM 0 HD2 ARG A 49 5.029 5.678 -9.557 1.00 1.31 H new ATOM 0 HD3 ARG A 49 6.434 5.742 -8.511 1.00 1.31 H new ATOM 0 HE ARG A 49 7.527 4.357 -10.496 1.00 1.89 H new ATOM 0 HH11 ARG A 49 5.117 6.925 -10.725 1.00 2.52 H new ATOM 0 HH12 ARG A 49 5.723 7.523 -12.273 1.00 2.52 H new ATOM 0 HH21 ARG A 49 8.341 5.171 -12.465 1.00 3.17 H new ATOM 0 HH22 ARG A 49 7.540 6.534 -13.253 1.00 3.17 H new ATOM 788 N SER A 50 5.862 0.158 -8.255 1.00 0.42 N ATOM 789 CA SER A 50 5.040 -0.956 -8.722 1.00 0.44 C ATOM 790 C SER A 50 4.394 -1.669 -7.524 1.00 0.37 C ATOM 791 O SER A 50 3.245 -2.092 -7.577 1.00 0.36 O ATOM 792 CB SER A 50 5.892 -1.939 -9.533 1.00 0.48 C ATOM 793 OG SER A 50 5.094 -2.942 -10.137 1.00 1.37 O ATOM 0 H SER A 50 6.832 0.124 -8.570 1.00 0.42 H new ATOM 0 HA SER A 50 4.251 -0.568 -9.367 1.00 0.44 H new ATOM 0 HB2 SER A 50 6.441 -1.397 -10.303 1.00 0.48 H new ATOM 0 HB3 SER A 50 6.632 -2.404 -8.882 1.00 0.48 H new ATOM 0 HG SER A 50 5.666 -3.552 -10.648 1.00 1.37 H new ATOM 799 N TRP A 51 5.157 -1.755 -6.447 1.00 0.33 N ATOM 800 CA TRP A 51 4.733 -2.372 -5.189 1.00 0.28 C ATOM 801 C TRP A 51 3.734 -1.490 -4.439 1.00 0.29 C ATOM 802 O TRP A 51 2.831 -2.002 -3.792 1.00 0.30 O ATOM 803 CB TRP A 51 6.017 -2.641 -4.390 1.00 0.25 C ATOM 804 CG TRP A 51 5.926 -2.794 -2.912 1.00 0.23 C ATOM 805 CD1 TRP A 51 5.811 -1.846 -1.925 1.00 0.23 C ATOM 806 CD2 TRP A 51 6.113 -4.022 -2.262 1.00 0.23 C ATOM 807 NE1 TRP A 51 5.876 -2.452 -0.705 1.00 0.25 N ATOM 808 CE2 TRP A 51 6.065 -3.790 -0.889 1.00 0.24 C ATOM 809 CE3 TRP A 51 6.305 -5.305 -2.732 1.00 0.25 C ATOM 810 CZ2 TRP A 51 6.212 -4.804 0.030 1.00 0.27 C ATOM 811 CZ3 TRP A 51 6.447 -6.314 -1.836 1.00 0.27 C ATOM 812 CH2 TRP A 51 6.408 -6.068 -0.455 1.00 0.28 C ATOM 0 H TRP A 51 6.110 -1.392 -6.416 1.00 0.33 H new ATOM 0 HA TRP A 51 4.197 -3.306 -5.361 1.00 0.28 H new ATOM 0 HB2 TRP A 51 6.469 -3.550 -4.788 1.00 0.25 H new ATOM 0 HB3 TRP A 51 6.710 -1.825 -4.595 1.00 0.25 H new ATOM 0 HD1 TRP A 51 5.688 -0.786 -2.089 1.00 0.23 H new ATOM 0 HE1 TRP A 51 5.796 -1.982 0.197 1.00 0.25 H new ATOM 0 HE3 TRP A 51 6.342 -5.502 -3.793 1.00 0.25 H new ATOM 0 HZ2 TRP A 51 6.174 -4.610 1.092 1.00 0.27 H new ATOM 0 HZ3 TRP A 51 6.592 -7.323 -2.192 1.00 0.27 H new ATOM 0 HH2 TRP A 51 6.535 -6.889 0.235 1.00 0.28 H new ATOM 823 N PHE A 52 3.918 -0.179 -4.502 1.00 0.32 N ATOM 824 CA PHE A 52 2.924 0.769 -4.004 1.00 0.34 C ATOM 825 C PHE A 52 1.597 0.557 -4.724 1.00 0.35 C ATOM 826 O PHE A 52 0.559 0.386 -4.084 1.00 0.35 O ATOM 827 CB PHE A 52 3.402 2.213 -4.193 1.00 0.35 C ATOM 828 CG PHE A 52 2.628 3.216 -3.378 1.00 0.37 C ATOM 829 CD1 PHE A 52 1.494 3.820 -3.899 1.00 0.44 C ATOM 830 CD2 PHE A 52 3.035 3.556 -2.098 1.00 0.38 C ATOM 831 CE1 PHE A 52 0.782 4.745 -3.158 1.00 0.47 C ATOM 832 CE2 PHE A 52 2.327 4.479 -1.354 1.00 0.41 C ATOM 833 CZ PHE A 52 1.201 5.057 -1.864 1.00 0.44 C ATOM 0 H PHE A 52 4.752 0.257 -4.896 1.00 0.32 H new ATOM 0 HA PHE A 52 2.785 0.593 -2.937 1.00 0.34 H new ATOM 0 HB2 PHE A 52 4.457 2.276 -3.925 1.00 0.35 H new ATOM 0 HB3 PHE A 52 3.325 2.477 -5.248 1.00 0.35 H new ATOM 0 HD1 PHE A 52 1.163 3.565 -4.895 1.00 0.44 H new ATOM 0 HD2 PHE A 52 3.916 3.094 -1.677 1.00 0.38 H new ATOM 0 HE1 PHE A 52 -0.091 5.222 -3.577 1.00 0.47 H new ATOM 0 HE2 PHE A 52 2.666 4.745 -0.364 1.00 0.41 H new ATOM 0 HZ PHE A 52 0.634 5.756 -1.266 1.00 0.44 H new ATOM 843 N ARG A 53 1.644 0.556 -6.058 1.00 0.38 N ATOM 844 CA ARG A 53 0.467 0.241 -6.868 1.00 0.40 C ATOM 845 C ARG A 53 -0.108 -1.072 -6.415 1.00 0.34 C ATOM 846 O ARG A 53 -1.278 -1.179 -6.086 1.00 0.31 O ATOM 847 CB ARG A 53 0.818 0.063 -8.332 1.00 0.46 C ATOM 848 CG ARG A 53 1.689 1.168 -8.896 1.00 0.86 C ATOM 849 CD ARG A 53 2.265 0.790 -10.243 1.00 1.50 C ATOM 850 NE ARG A 53 1.237 0.616 -11.268 1.00 2.07 N ATOM 851 CZ ARG A 53 1.445 0.014 -12.440 1.00 2.80 C ATOM 852 NH1 ARG A 53 2.645 -0.475 -12.736 1.00 3.09 N ATOM 853 NH2 ARG A 53 0.454 -0.086 -13.314 1.00 3.68 N ATOM 0 H ARG A 53 2.482 0.769 -6.598 1.00 0.38 H new ATOM 0 HA ARG A 53 -0.231 1.070 -6.750 1.00 0.40 H new ATOM 0 HB2 ARG A 53 1.331 -0.890 -8.459 1.00 0.46 H new ATOM 0 HB3 ARG A 53 -0.103 0.009 -8.912 1.00 0.46 H new ATOM 0 HG2 ARG A 53 1.102 2.081 -8.994 1.00 0.86 H new ATOM 0 HG3 ARG A 53 2.500 1.384 -8.200 1.00 0.86 H new ATOM 0 HD2 ARG A 53 2.965 1.562 -10.564 1.00 1.50 H new ATOM 0 HD3 ARG A 53 2.833 -0.135 -10.144 1.00 1.50 H new ATOM 0 HE ARG A 53 0.303 0.977 -11.075 1.00 2.07 H new ATOM 0 HH11 ARG A 53 3.410 -0.390 -12.066 1.00 3.09 H new ATOM 0 HH12 ARG A 53 2.801 -0.935 -13.633 1.00 3.09 H new ATOM 0 HH21 ARG A 53 -0.464 0.297 -13.090 1.00 3.68 H new ATOM 0 HH22 ARG A 53 0.610 -0.546 -14.211 1.00 3.68 H new ATOM 867 N GLU A 54 0.766 -2.066 -6.412 1.00 0.33 N ATOM 868 CA GLU A 54 0.398 -3.426 -6.110 1.00 0.31 C ATOM 869 C GLU A 54 -0.205 -3.547 -4.709 1.00 0.28 C ATOM 870 O GLU A 54 -1.128 -4.330 -4.478 1.00 0.28 O ATOM 871 CB GLU A 54 1.621 -4.333 -6.268 1.00 0.39 C ATOM 872 CG GLU A 54 1.566 -5.575 -5.409 1.00 1.11 C ATOM 873 CD GLU A 54 2.648 -6.572 -5.738 1.00 1.27 C ATOM 874 OE1 GLU A 54 2.611 -7.154 -6.841 1.00 1.64 O ATOM 875 OE2 GLU A 54 3.531 -6.794 -4.882 1.00 1.70 O ATOM 0 H GLU A 54 1.757 -1.943 -6.622 1.00 0.33 H new ATOM 0 HA GLU A 54 -0.372 -3.744 -6.813 1.00 0.31 H new ATOM 0 HB2 GLU A 54 1.712 -4.628 -7.313 1.00 0.39 H new ATOM 0 HB3 GLU A 54 2.518 -3.767 -6.017 1.00 0.39 H new ATOM 0 HG2 GLU A 54 1.651 -5.288 -4.361 1.00 1.11 H new ATOM 0 HG3 GLU A 54 0.593 -6.051 -5.531 1.00 1.11 H new ATOM 882 N ARG A 55 0.318 -2.761 -3.785 1.00 0.29 N ATOM 883 CA ARG A 55 -0.207 -2.722 -2.434 1.00 0.31 C ATOM 884 C ARG A 55 -1.616 -2.171 -2.463 1.00 0.28 C ATOM 885 O ARG A 55 -2.530 -2.741 -1.869 1.00 0.28 O ATOM 886 CB ARG A 55 0.663 -1.849 -1.541 1.00 0.42 C ATOM 887 CG ARG A 55 1.304 -2.594 -0.388 1.00 0.95 C ATOM 888 CD ARG A 55 2.645 -3.198 -0.770 1.00 1.13 C ATOM 889 NE ARG A 55 2.539 -4.337 -1.684 1.00 1.01 N ATOM 890 CZ ARG A 55 2.567 -5.606 -1.276 1.00 1.16 C ATOM 891 NH1 ARG A 55 2.519 -5.886 0.023 1.00 1.83 N ATOM 892 NH2 ARG A 55 2.638 -6.595 -2.161 1.00 1.56 N ATOM 0 H ARG A 55 1.110 -2.139 -3.948 1.00 0.29 H new ATOM 0 HA ARG A 55 -0.210 -3.734 -2.029 1.00 0.31 H new ATOM 0 HB2 ARG A 55 1.447 -1.394 -2.147 1.00 0.42 H new ATOM 0 HB3 ARG A 55 0.056 -1.036 -1.142 1.00 0.42 H new ATOM 0 HG2 ARG A 55 1.440 -1.913 0.452 1.00 0.95 H new ATOM 0 HG3 ARG A 55 0.634 -3.385 -0.051 1.00 0.95 H new ATOM 0 HD2 ARG A 55 3.261 -2.428 -1.234 1.00 1.13 H new ATOM 0 HD3 ARG A 55 3.161 -3.517 0.136 1.00 1.13 H new ATOM 0 HE ARG A 55 2.439 -4.150 -2.682 1.00 1.01 H new ATOM 0 HH11 ARG A 55 2.461 -5.130 0.706 1.00 1.83 H new ATOM 0 HH12 ARG A 55 2.540 -6.856 0.337 1.00 1.83 H new ATOM 0 HH21 ARG A 55 2.671 -6.385 -3.159 1.00 1.56 H new ATOM 0 HH22 ARG A 55 2.659 -7.564 -1.843 1.00 1.56 H new ATOM 906 N LEU A 56 -1.781 -1.063 -3.173 1.00 0.29 N ATOM 907 CA LEU A 56 -3.094 -0.489 -3.394 1.00 0.28 C ATOM 908 C LEU A 56 -4.001 -1.537 -4.026 1.00 0.26 C ATOM 909 O LEU A 56 -5.144 -1.691 -3.627 1.00 0.29 O ATOM 910 CB LEU A 56 -2.999 0.747 -4.298 1.00 0.31 C ATOM 911 CG LEU A 56 -2.126 1.890 -3.768 1.00 0.33 C ATOM 912 CD1 LEU A 56 -2.060 3.017 -4.786 1.00 0.37 C ATOM 913 CD2 LEU A 56 -2.663 2.405 -2.444 1.00 0.34 C ATOM 0 H LEU A 56 -1.016 -0.545 -3.606 1.00 0.29 H new ATOM 0 HA LEU A 56 -3.512 -0.176 -2.437 1.00 0.28 H new ATOM 0 HB2 LEU A 56 -2.610 0.437 -5.268 1.00 0.31 H new ATOM 0 HB3 LEU A 56 -4.005 1.130 -4.466 1.00 0.31 H new ATOM 0 HG LEU A 56 -1.119 1.507 -3.604 1.00 0.33 H new ATOM 0 HD11 LEU A 56 -1.437 3.822 -4.397 1.00 0.37 H new ATOM 0 HD12 LEU A 56 -1.631 2.643 -5.716 1.00 0.37 H new ATOM 0 HD13 LEU A 56 -3.065 3.395 -4.976 1.00 0.37 H new ATOM 0 HD21 LEU A 56 -2.029 3.216 -2.085 1.00 0.34 H new ATOM 0 HD22 LEU A 56 -3.680 2.773 -2.582 1.00 0.34 H new ATOM 0 HD23 LEU A 56 -2.666 1.596 -1.713 1.00 0.34 H new ATOM 925 N ILE A 57 -3.455 -2.284 -4.977 1.00 0.25 N ATOM 926 CA ILE A 57 -4.173 -3.332 -5.667 1.00 0.26 C ATOM 927 C ILE A 57 -4.823 -4.313 -4.685 1.00 0.27 C ATOM 928 O ILE A 57 -6.049 -4.468 -4.661 1.00 0.32 O ATOM 929 CB ILE A 57 -3.202 -4.075 -6.605 1.00 0.28 C ATOM 930 CG1 ILE A 57 -2.795 -3.168 -7.767 1.00 0.39 C ATOM 931 CG2 ILE A 57 -3.797 -5.365 -7.117 1.00 0.34 C ATOM 932 CD1 ILE A 57 -3.954 -2.717 -8.636 1.00 0.99 C ATOM 0 H ILE A 57 -2.490 -2.173 -5.290 1.00 0.25 H new ATOM 0 HA ILE A 57 -4.975 -2.878 -6.249 1.00 0.26 H new ATOM 0 HB ILE A 57 -2.313 -4.334 -6.030 1.00 0.28 H new ATOM 0 HG12 ILE A 57 -2.290 -2.288 -7.368 1.00 0.39 H new ATOM 0 HG13 ILE A 57 -2.072 -3.695 -8.389 1.00 0.39 H new ATOM 0 HG21 ILE A 57 -3.082 -5.859 -7.775 1.00 0.34 H new ATOM 0 HG22 ILE A 57 -4.028 -6.018 -6.276 1.00 0.34 H new ATOM 0 HG23 ILE A 57 -4.711 -5.150 -7.671 1.00 0.34 H new ATOM 0 HD11 ILE A 57 -3.581 -2.078 -9.436 1.00 0.99 H new ATOM 0 HD12 ILE A 57 -4.446 -3.589 -9.067 1.00 0.99 H new ATOM 0 HD13 ILE A 57 -4.668 -2.160 -8.030 1.00 0.99 H new ATOM 944 N ALA A 58 -4.000 -4.927 -3.843 1.00 0.28 N ATOM 945 CA ALA A 58 -4.468 -5.967 -2.933 1.00 0.34 C ATOM 946 C ALA A 58 -5.270 -5.391 -1.768 1.00 0.40 C ATOM 947 O ALA A 58 -6.274 -5.966 -1.357 1.00 0.48 O ATOM 948 CB ALA A 58 -3.290 -6.777 -2.414 1.00 0.40 C ATOM 0 H ALA A 58 -3.003 -4.723 -3.771 1.00 0.28 H new ATOM 0 HA ALA A 58 -5.136 -6.620 -3.496 1.00 0.34 H new ATOM 0 HB1 ALA A 58 -3.651 -7.550 -1.736 1.00 0.40 H new ATOM 0 HB2 ALA A 58 -2.771 -7.243 -3.252 1.00 0.40 H new ATOM 0 HB3 ALA A 58 -2.603 -6.119 -1.882 1.00 0.40 H new ATOM 954 N HIS A 59 -4.843 -4.246 -1.252 1.00 0.40 N ATOM 955 CA HIS A 59 -5.496 -3.650 -0.095 1.00 0.50 C ATOM 956 C HIS A 59 -6.831 -3.027 -0.492 1.00 0.55 C ATOM 957 O HIS A 59 -7.769 -3.013 0.296 1.00 0.65 O ATOM 958 CB HIS A 59 -4.594 -2.613 0.589 1.00 0.55 C ATOM 959 CG HIS A 59 -3.422 -3.206 1.330 1.00 0.64 C ATOM 960 ND1 HIS A 59 -2.142 -3.435 0.943 1.00 0.90 N flip ATOM 961 CD2 HIS A 59 -3.498 -3.625 2.643 1.00 0.73 C flip ATOM 962 CE1 HIS A 59 -1.481 -3.975 2.017 1.00 0.95 C flip ATOM 963 NE2 HIS A 59 -2.318 -4.079 3.028 1.00 0.82 N flip ATOM 0 H HIS A 59 -4.052 -3.714 -1.614 1.00 0.40 H new ATOM 0 HA HIS A 59 -5.686 -4.446 0.624 1.00 0.50 H new ATOM 0 HB2 HIS A 59 -4.220 -1.920 -0.165 1.00 0.55 H new ATOM 0 HB3 HIS A 59 -5.194 -2.030 1.288 1.00 0.55 H new ATOM 0 HD1 HIS A 59 -1.745 -3.241 0.024 1.00 0.90 H new ATOM 0 HD2 HIS A 59 -4.384 -3.588 3.260 1.00 0.73 H new ATOM 0 HE1 HIS A 59 -0.442 -4.268 2.031 1.00 0.95 H new ATOM 972 N ARG A 60 -6.926 -2.525 -1.721 1.00 0.52 N ATOM 973 CA ARG A 60 -8.201 -2.050 -2.244 1.00 0.64 C ATOM 974 C ARG A 60 -9.156 -3.222 -2.389 1.00 0.65 C ATOM 975 O ARG A 60 -10.322 -3.132 -2.005 1.00 0.78 O ATOM 976 CB ARG A 60 -8.029 -1.332 -3.585 1.00 0.73 C ATOM 977 CG ARG A 60 -7.538 0.105 -3.451 1.00 1.22 C ATOM 978 CD ARG A 60 -7.187 0.708 -4.802 1.00 1.44 C ATOM 979 NE ARG A 60 -8.244 0.501 -5.788 1.00 1.87 N ATOM 980 CZ ARG A 60 -9.008 1.473 -6.282 1.00 2.56 C ATOM 981 NH1 ARG A 60 -8.856 2.724 -5.865 1.00 2.86 N ATOM 982 NH2 ARG A 60 -9.940 1.185 -7.180 1.00 3.46 N ATOM 0 H ARG A 60 -6.142 -2.438 -2.367 1.00 0.52 H new ATOM 0 HA ARG A 60 -8.613 -1.327 -1.540 1.00 0.64 H new ATOM 0 HB2 ARG A 60 -7.324 -1.892 -4.199 1.00 0.73 H new ATOM 0 HB3 ARG A 60 -8.983 -1.333 -4.113 1.00 0.73 H new ATOM 0 HG2 ARG A 60 -8.308 0.709 -2.972 1.00 1.22 H new ATOM 0 HG3 ARG A 60 -6.662 0.131 -2.802 1.00 1.22 H new ATOM 0 HD2 ARG A 60 -7.005 1.776 -4.685 1.00 1.44 H new ATOM 0 HD3 ARG A 60 -6.260 0.265 -5.166 1.00 1.44 H new ATOM 0 HE ARG A 60 -8.408 -0.450 -6.120 1.00 1.87 H new ATOM 0 HH11 ARG A 60 -8.151 2.945 -5.162 1.00 2.86 H new ATOM 0 HH12 ARG A 60 -9.445 3.464 -6.247 1.00 2.86 H new ATOM 0 HH21 ARG A 60 -10.069 0.222 -7.490 1.00 3.46 H new ATOM 0 HH22 ARG A 60 -10.528 1.927 -7.561 1.00 3.46 H new ATOM 996 N LEU A 61 -8.646 -4.335 -2.918 1.00 0.58 N ATOM 997 CA LEU A 61 -9.421 -5.571 -2.969 1.00 0.67 C ATOM 998 C LEU A 61 -9.829 -5.994 -1.563 1.00 0.70 C ATOM 999 O LEU A 61 -10.894 -6.577 -1.357 1.00 0.82 O ATOM 1000 CB LEU A 61 -8.618 -6.694 -3.630 1.00 0.70 C ATOM 1001 CG LEU A 61 -8.258 -6.468 -5.098 1.00 1.19 C ATOM 1002 CD1 LEU A 61 -7.447 -7.640 -5.627 1.00 1.83 C ATOM 1003 CD2 LEU A 61 -9.513 -6.267 -5.936 1.00 1.81 C ATOM 0 H LEU A 61 -7.708 -4.404 -3.313 1.00 0.58 H new ATOM 0 HA LEU A 61 -10.314 -5.384 -3.565 1.00 0.67 H new ATOM 0 HB2 LEU A 61 -7.697 -6.839 -3.066 1.00 0.70 H new ATOM 0 HB3 LEU A 61 -9.188 -7.620 -3.552 1.00 0.70 H new ATOM 0 HG LEU A 61 -7.653 -5.564 -5.169 1.00 1.19 H new ATOM 0 HD11 LEU A 61 -7.197 -7.467 -6.674 1.00 1.83 H new ATOM 0 HD12 LEU A 61 -6.530 -7.739 -5.047 1.00 1.83 H new ATOM 0 HD13 LEU A 61 -8.032 -8.556 -5.541 1.00 1.83 H new ATOM 0 HD21 LEU A 61 -9.233 -6.108 -6.977 1.00 1.81 H new ATOM 0 HD22 LEU A 61 -10.146 -7.151 -5.861 1.00 1.81 H new ATOM 0 HD23 LEU A 61 -10.059 -5.398 -5.570 1.00 1.81 H new ATOM 1015 N ALA A 62 -8.977 -5.697 -0.594 1.00 0.67 N ATOM 1016 CA ALA A 62 -9.268 -6.019 0.791 1.00 0.83 C ATOM 1017 C ALA A 62 -10.241 -5.020 1.412 1.00 0.94 C ATOM 1018 O ALA A 62 -10.895 -5.327 2.404 1.00 1.16 O ATOM 1019 CB ALA A 62 -7.982 -6.075 1.599 1.00 0.89 C ATOM 0 H ALA A 62 -8.080 -5.234 -0.742 1.00 0.67 H new ATOM 0 HA ALA A 62 -9.746 -6.999 0.809 1.00 0.83 H new ATOM 0 HB1 ALA A 62 -8.214 -6.317 2.636 1.00 0.89 H new ATOM 0 HB2 ALA A 62 -7.326 -6.841 1.186 1.00 0.89 H new ATOM 0 HB3 ALA A 62 -7.483 -5.107 1.556 1.00 0.89 H new ATOM 1025 N SER A 63 -10.335 -3.823 0.842 1.00 0.87 N ATOM 1026 CA SER A 63 -11.176 -2.795 1.414 1.00 1.05 C ATOM 1027 C SER A 63 -12.632 -2.862 0.939 1.00 1.16 C ATOM 1028 O SER A 63 -13.551 -2.869 1.755 1.00 1.33 O ATOM 1029 CB SER A 63 -10.589 -1.434 1.062 1.00 1.09 C ATOM 1030 OG SER A 63 -9.281 -1.290 1.582 1.00 1.62 O ATOM 0 H SER A 63 -9.842 -3.549 -0.008 1.00 0.87 H new ATOM 0 HA SER A 63 -11.196 -2.955 2.492 1.00 1.05 H new ATOM 0 HB2 SER A 63 -10.568 -1.314 -0.021 1.00 1.09 H new ATOM 0 HB3 SER A 63 -11.229 -0.646 1.458 1.00 1.09 H new ATOM 0 HG SER A 63 -8.631 -1.630 0.932 1.00 1.62 H new