USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 393 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 42 SER OG : rot -149:sc= 1.22 USER MOD Set 1.2: A 44 HIS : no HE2:sc= 1.14 K(o=2.4,f=-4.7!) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.0206 USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.898 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -164:sc= -0.0372 (180deg=-0.327) USER MOD Single : A 23 GLN : amide:sc= -0.0497 X(o=-0.05,f=-0.032) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.474 K(o=-0.47,f=-7.2!) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -100:sc= -0.166 USER MOD Single : A 46 THR OG1 : rot -68:sc= -0.467 USER MOD Single : A 48 GLN : amide:sc= 0.358 X(o=0.36,f=-0.044) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.17) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 51:sc= 0.498 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.544 -8.030 0.203 1.00 40.40 N ATOM 158 CA GLU A 10 -10.057 -7.518 1.491 1.00 74.14 C ATOM 159 C GLU A 10 -8.583 -7.095 1.378 1.00 33.05 C ATOM 160 O GLU A 10 -7.714 -7.921 1.095 1.00 34.31 O ATOM 161 CB GLU A 10 -10.233 -8.584 2.581 1.00 44.50 C ATOM 162 CG GLU A 10 -9.768 -8.144 3.967 1.00 35.24 C ATOM 163 CD GLU A 10 -9.985 -9.220 5.021 1.00 5.50 C ATOM 164 OE1 GLU A 10 -9.369 -10.301 4.905 1.00 3.11 O ATOM 165 OE2 GLU A 10 -10.769 -8.998 5.969 1.00 54.11 O ATOM 0 HA GLU A 10 -10.643 -6.640 1.765 1.00 74.14 H new ATOM 0 HB2 GLU A 10 -11.285 -8.863 2.635 1.00 44.50 H new ATOM 0 HB3 GLU A 10 -9.681 -9.478 2.292 1.00 44.50 H new ATOM 0 HG2 GLU A 10 -8.710 -7.887 3.927 1.00 35.24 H new ATOM 0 HG3 GLU A 10 -10.305 -7.241 4.258 1.00 35.24 H new ATOM 172 N ALA A 11 -8.306 -5.810 1.589 1.00 72.31 N ATOM 173 CA ALA A 11 -6.952 -5.266 1.399 1.00 0.24 C ATOM 174 C ALA A 11 -6.355 -4.699 2.697 1.00 44.54 C ATOM 175 O ALA A 11 -7.057 -4.496 3.687 1.00 54.31 O ATOM 176 CB ALA A 11 -6.966 -4.187 0.320 1.00 45.24 C ATOM 0 H ALA A 11 -8.996 -5.122 1.891 1.00 72.31 H new ATOM 0 HA ALA A 11 -6.317 -6.095 1.086 1.00 0.24 H new ATOM 0 HB1 ALA A 11 -5.959 -3.792 0.188 1.00 45.24 H new ATOM 0 HB2 ALA A 11 -7.313 -4.617 -0.620 1.00 45.24 H new ATOM 0 HB3 ALA A 11 -7.636 -3.381 0.620 1.00 45.24 H new ATOM 182 N TYR A 12 -5.049 -4.440 2.663 1.00 54.32 N ATOM 183 CA TYR A 12 -4.319 -3.874 3.801 1.00 32.30 C ATOM 184 C TYR A 12 -3.163 -2.980 3.321 1.00 63.53 C ATOM 185 O TYR A 12 -2.597 -3.199 2.247 1.00 63.20 O ATOM 186 CB TYR A 12 -3.790 -5.001 4.707 1.00 45.11 C ATOM 187 CG TYR A 12 -3.031 -6.090 3.960 1.00 34.42 C ATOM 188 CD1 TYR A 12 -3.705 -7.184 3.425 1.00 12.21 C ATOM 189 CD2 TYR A 12 -1.651 -6.027 3.791 1.00 24.42 C ATOM 190 CE1 TYR A 12 -3.030 -8.179 2.747 1.00 41.21 C ATOM 191 CE2 TYR A 12 -0.968 -7.021 3.109 1.00 45.51 C ATOM 192 CZ TYR A 12 -1.664 -8.093 2.591 1.00 3.32 C ATOM 193 OH TYR A 12 -0.986 -9.090 1.916 1.00 50.15 O ATOM 0 H TYR A 12 -4.465 -4.616 1.846 1.00 54.32 H new ATOM 0 HA TYR A 12 -5.007 -3.255 4.377 1.00 32.30 H new ATOM 0 HB2 TYR A 12 -3.135 -4.568 5.463 1.00 45.11 H new ATOM 0 HB3 TYR A 12 -4.630 -5.454 5.235 1.00 45.11 H new ATOM 0 HD1 TYR A 12 -4.776 -7.256 3.543 1.00 12.21 H new ATOM 0 HD2 TYR A 12 -1.104 -5.190 4.198 1.00 24.42 H new ATOM 0 HE1 TYR A 12 -3.570 -9.021 2.341 1.00 41.21 H new ATOM 0 HE2 TYR A 12 0.103 -6.957 2.984 1.00 45.51 H new ATOM 0 HH TYR A 12 -0.030 -8.877 1.893 1.00 50.15 H new ATOM 203 N ILE A 13 -2.822 -1.974 4.119 1.00 22.33 N ATOM 204 CA ILE A 13 -1.762 -1.022 3.766 1.00 44.01 C ATOM 205 C ILE A 13 -0.458 -1.331 4.521 1.00 53.45 C ATOM 206 O ILE A 13 -0.437 -1.390 5.750 1.00 30.12 O ATOM 207 CB ILE A 13 -2.198 0.436 4.075 1.00 62.11 C ATOM 208 CG1 ILE A 13 -3.552 0.741 3.411 1.00 73.15 C ATOM 209 CG2 ILE A 13 -1.127 1.426 3.611 1.00 22.54 C ATOM 210 CD1 ILE A 13 -4.127 2.097 3.780 1.00 64.14 C ATOM 0 H ILE A 13 -3.264 -1.792 5.020 1.00 22.33 H new ATOM 0 HA ILE A 13 -1.583 -1.125 2.696 1.00 44.01 H new ATOM 0 HB ILE A 13 -2.314 0.544 5.153 1.00 62.11 H new ATOM 0 HG12 ILE A 13 -3.434 0.690 2.329 1.00 73.15 H new ATOM 0 HG13 ILE A 13 -4.266 -0.034 3.691 1.00 73.15 H new ATOM 0 HG21 ILE A 13 -1.450 2.443 3.836 1.00 22.54 H new ATOM 0 HG22 ILE A 13 -0.191 1.219 4.130 1.00 22.54 H new ATOM 0 HG23 ILE A 13 -0.977 1.322 2.536 1.00 22.54 H new ATOM 0 HD11 ILE A 13 -5.081 2.238 3.273 1.00 64.14 H new ATOM 0 HD12 ILE A 13 -4.279 2.147 4.858 1.00 64.14 H new ATOM 0 HD13 ILE A 13 -3.434 2.881 3.474 1.00 64.14 H new ATOM 222 N VAL A 14 0.626 -1.531 3.775 1.00 52.53 N ATOM 223 CA VAL A 14 1.939 -1.830 4.363 1.00 5.21 C ATOM 224 C VAL A 14 2.881 -0.619 4.270 1.00 22.21 C ATOM 225 O VAL A 14 3.116 -0.085 3.185 1.00 33.23 O ATOM 226 CB VAL A 14 2.602 -3.043 3.657 1.00 3.11 C ATOM 227 CG1 VAL A 14 3.956 -3.373 4.290 1.00 11.24 C ATOM 228 CG2 VAL A 14 1.675 -4.259 3.686 1.00 11.21 C ATOM 0 H VAL A 14 0.625 -1.492 2.756 1.00 52.53 H new ATOM 0 HA VAL A 14 1.771 -2.071 5.413 1.00 5.21 H new ATOM 0 HB VAL A 14 2.777 -2.774 2.615 1.00 3.11 H new ATOM 0 HG11 VAL A 14 4.399 -4.226 3.777 1.00 11.24 H new ATOM 0 HG12 VAL A 14 4.619 -2.512 4.201 1.00 11.24 H new ATOM 0 HG13 VAL A 14 3.816 -3.616 5.343 1.00 11.24 H new ATOM 0 HG21 VAL A 14 2.159 -5.098 3.186 1.00 11.21 H new ATOM 0 HG22 VAL A 14 1.460 -4.528 4.720 1.00 11.21 H new ATOM 0 HG23 VAL A 14 0.744 -4.019 3.173 1.00 11.21 H new ATOM 238 N THR A 15 3.417 -0.190 5.410 1.00 23.11 N ATOM 239 CA THR A 15 4.355 0.941 5.448 1.00 24.51 C ATOM 240 C THR A 15 5.804 0.468 5.284 1.00 54.02 C ATOM 241 O THR A 15 6.346 -0.222 6.149 1.00 44.52 O ATOM 242 CB THR A 15 4.238 1.736 6.774 1.00 33.15 C ATOM 243 OG1 THR A 15 4.616 0.910 7.889 1.00 21.53 O ATOM 244 CG2 THR A 15 2.816 2.240 6.981 1.00 15.11 C ATOM 0 H THR A 15 3.221 -0.604 6.321 1.00 23.11 H new ATOM 0 HA THR A 15 4.088 1.592 4.616 1.00 24.51 H new ATOM 0 HB THR A 15 4.911 2.591 6.711 1.00 33.15 H new ATOM 0 HG1 THR A 15 5.339 0.306 7.618 1.00 21.53 H new ATOM 0 HG21 THR A 15 2.759 2.795 7.918 1.00 15.11 H new ATOM 0 HG22 THR A 15 2.538 2.894 6.155 1.00 15.11 H new ATOM 0 HG23 THR A 15 2.132 1.393 7.019 1.00 15.11 H new ATOM 252 N ILE A 16 6.434 0.841 4.172 1.00 35.50 N ATOM 253 CA ILE A 16 7.823 0.452 3.901 1.00 52.42 C ATOM 254 C ILE A 16 8.758 1.670 3.919 1.00 11.20 C ATOM 255 O ILE A 16 8.308 2.810 3.786 1.00 53.35 O ATOM 256 CB ILE A 16 7.954 -0.248 2.522 1.00 62.23 C ATOM 257 CG1 ILE A 16 7.710 0.756 1.382 1.00 61.12 C ATOM 258 CG2 ILE A 16 6.980 -1.422 2.418 1.00 33.34 C ATOM 259 CD1 ILE A 16 7.967 0.189 0.004 1.00 21.31 C ATOM 0 H ILE A 16 6.008 1.412 3.442 1.00 35.50 H new ATOM 0 HA ILE A 16 8.112 -0.241 4.691 1.00 52.42 H new ATOM 0 HB ILE A 16 8.969 -0.635 2.430 1.00 62.23 H new ATOM 0 HG12 ILE A 16 6.679 1.107 1.434 1.00 61.12 H new ATOM 0 HG13 ILE A 16 8.351 1.625 1.532 1.00 61.12 H new ATOM 0 HG21 ILE A 16 7.088 -1.899 1.444 1.00 33.34 H new ATOM 0 HG22 ILE A 16 7.198 -2.146 3.203 1.00 33.34 H new ATOM 0 HG23 ILE A 16 5.959 -1.059 2.533 1.00 33.34 H new ATOM 0 HD11 ILE A 16 7.774 0.955 -0.747 1.00 21.31 H new ATOM 0 HD12 ILE A 16 9.005 -0.136 -0.068 1.00 21.31 H new ATOM 0 HD13 ILE A 16 7.308 -0.662 -0.168 1.00 21.31 H new ATOM 271 N GLU A 17 10.058 1.429 4.064 1.00 15.41 N ATOM 272 CA GLU A 17 11.054 2.506 4.013 1.00 54.41 C ATOM 273 C GLU A 17 12.121 2.228 2.943 1.00 22.21 C ATOM 274 O GLU A 17 12.692 1.138 2.880 1.00 54.42 O ATOM 275 CB GLU A 17 11.717 2.702 5.389 1.00 52.42 C ATOM 276 CG GLU A 17 12.389 1.452 5.950 1.00 43.41 C ATOM 277 CD GLU A 17 13.130 1.713 7.256 1.00 65.24 C ATOM 278 OE1 GLU A 17 12.475 2.100 8.249 1.00 34.22 O ATOM 279 OE2 GLU A 17 14.367 1.530 7.298 1.00 44.52 O ATOM 0 H GLU A 17 10.450 0.500 4.218 1.00 15.41 H new ATOM 0 HA GLU A 17 10.533 3.425 3.742 1.00 54.41 H new ATOM 0 HB2 GLU A 17 12.461 3.495 5.311 1.00 52.42 H new ATOM 0 HB3 GLU A 17 10.962 3.042 6.097 1.00 52.42 H new ATOM 0 HG2 GLU A 17 11.635 0.682 6.114 1.00 43.41 H new ATOM 0 HG3 GLU A 17 13.090 1.060 5.213 1.00 43.41 H new ATOM 286 N LYS A 18 12.376 3.217 2.093 1.00 23.43 N ATOM 287 CA LYS A 18 13.405 3.104 1.048 1.00 45.13 C ATOM 288 C LYS A 18 14.368 4.301 1.087 1.00 52.23 C ATOM 289 O LYS A 18 14.187 5.235 1.868 1.00 72.34 O ATOM 290 CB LYS A 18 12.760 3.001 -0.345 1.00 25.32 C ATOM 291 CG LYS A 18 11.976 1.711 -0.581 1.00 45.11 C ATOM 292 CD LYS A 18 11.510 1.596 -2.032 1.00 72.10 C ATOM 293 CE LYS A 18 10.789 0.277 -2.293 1.00 13.53 C ATOM 294 NZ LYS A 18 10.401 0.119 -3.721 1.00 1.32 N ATOM 0 H LYS A 18 11.886 4.112 2.102 1.00 23.43 H new ATOM 0 HA LYS A 18 13.973 2.194 1.244 1.00 45.13 H new ATOM 0 HB2 LYS A 18 12.091 3.850 -0.486 1.00 25.32 H new ATOM 0 HB3 LYS A 18 13.541 3.081 -1.101 1.00 25.32 H new ATOM 0 HG2 LYS A 18 12.600 0.854 -0.329 1.00 45.11 H new ATOM 0 HG3 LYS A 18 11.112 1.682 0.083 1.00 45.11 H new ATOM 0 HD2 LYS A 18 10.844 2.427 -2.267 1.00 72.10 H new ATOM 0 HD3 LYS A 18 12.369 1.678 -2.697 1.00 72.10 H new ATOM 0 HE2 LYS A 18 11.434 -0.551 -2.000 1.00 13.53 H new ATOM 0 HE3 LYS A 18 9.897 0.223 -1.668 1.00 13.53 H new ATOM 0 HZ1 LYS A 18 9.915 -0.791 -3.850 1.00 1.32 H new ATOM 0 HZ2 LYS A 18 9.764 0.894 -3.995 1.00 1.32 H new ATOM 0 HZ3 LYS A 18 11.253 0.144 -4.317 1.00 1.32 H new ATOM 308 N GLY A 19 15.399 4.257 0.247 1.00 41.30 N ATOM 309 CA GLY A 19 16.356 5.357 0.168 1.00 64.42 C ATOM 310 C GLY A 19 17.544 5.202 1.117 1.00 52.01 C ATOM 311 O GLY A 19 18.093 4.109 1.264 1.00 32.34 O ATOM 0 H GLY A 19 15.592 3.479 -0.383 1.00 41.30 H new ATOM 0 HA2 GLY A 19 16.726 5.433 -0.855 1.00 64.42 H new ATOM 0 HA3 GLY A 19 15.842 6.292 0.392 1.00 64.42 H new ATOM 315 N LYS A 20 17.934 6.300 1.761 1.00 53.14 N ATOM 316 CA LYS A 20 19.100 6.315 2.652 1.00 21.55 C ATOM 317 C LYS A 20 18.726 5.871 4.079 1.00 1.40 C ATOM 318 O LYS A 20 17.674 6.244 4.588 1.00 5.02 O ATOM 319 CB LYS A 20 19.700 7.729 2.687 1.00 24.12 C ATOM 320 CG LYS A 20 20.120 8.250 1.315 1.00 11.55 C ATOM 321 CD LYS A 20 21.291 7.462 0.728 1.00 73.42 C ATOM 322 CE LYS A 20 22.578 7.678 1.518 1.00 1.31 C ATOM 323 NZ LYS A 20 22.986 9.109 1.526 1.00 75.03 N ATOM 0 H LYS A 20 17.458 7.199 1.684 1.00 53.14 H new ATOM 0 HA LYS A 20 19.834 5.609 2.264 1.00 21.55 H new ATOM 0 HB2 LYS A 20 18.970 8.414 3.118 1.00 24.12 H new ATOM 0 HB3 LYS A 20 20.567 7.730 3.348 1.00 24.12 H new ATOM 0 HG2 LYS A 20 19.271 8.197 0.633 1.00 11.55 H new ATOM 0 HG3 LYS A 20 20.397 9.301 1.397 1.00 11.55 H new ATOM 0 HD2 LYS A 20 21.045 6.400 0.719 1.00 73.42 H new ATOM 0 HD3 LYS A 20 21.447 7.762 -0.308 1.00 73.42 H new ATOM 0 HE2 LYS A 20 22.438 7.334 2.543 1.00 1.31 H new ATOM 0 HE3 LYS A 20 23.376 7.075 1.085 1.00 1.31 H new ATOM 0 HZ1 LYS A 20 23.979 9.185 1.826 1.00 75.03 H new ATOM 0 HZ2 LYS A 20 22.882 9.505 0.570 1.00 75.03 H new ATOM 0 HZ3 LYS A 20 22.383 9.638 2.187 1.00 75.03 H new ATOM 337 N PRO A 21 19.584 5.067 4.746 1.00 42.03 N ATOM 338 CA PRO A 21 19.339 4.620 6.135 1.00 24.34 C ATOM 339 C PRO A 21 19.009 5.784 7.088 1.00 1.23 C ATOM 340 O PRO A 21 18.087 5.692 7.902 1.00 73.40 O ATOM 341 CB PRO A 21 20.663 3.957 6.528 1.00 21.21 C ATOM 342 CG PRO A 21 21.238 3.486 5.237 1.00 13.42 C ATOM 343 CD PRO A 21 20.852 4.524 4.213 1.00 4.32 C ATOM 0 HA PRO A 21 18.476 3.958 6.202 1.00 24.34 H new ATOM 0 HB2 PRO A 21 21.328 4.662 7.026 1.00 21.21 H new ATOM 0 HB3 PRO A 21 20.503 3.128 7.218 1.00 21.21 H new ATOM 0 HG2 PRO A 21 22.321 3.387 5.304 1.00 13.42 H new ATOM 0 HG3 PRO A 21 20.844 2.506 4.968 1.00 13.42 H new ATOM 0 HD2 PRO A 21 21.613 5.298 4.117 1.00 4.32 H new ATOM 0 HD3 PRO A 21 20.718 4.085 3.224 1.00 4.32 H new ATOM 351 N GLY A 22 19.778 6.867 6.999 1.00 20.13 N ATOM 352 CA GLY A 22 19.480 8.061 7.782 1.00 24.41 C ATOM 353 C GLY A 22 18.217 8.770 7.294 1.00 23.23 C ATOM 354 O GLY A 22 17.256 8.946 8.050 1.00 5.44 O ATOM 0 H GLY A 22 20.601 6.942 6.401 1.00 20.13 H new ATOM 0 HA2 GLY A 22 19.358 7.786 8.830 1.00 24.41 H new ATOM 0 HA3 GLY A 22 20.324 8.748 7.729 1.00 24.41 H new ATOM 358 N GLN A 23 18.214 9.162 6.023 1.00 24.15 N ATOM 359 CA GLN A 23 17.062 9.837 5.412 1.00 64.14 C ATOM 360 C GLN A 23 16.215 8.842 4.605 1.00 11.54 C ATOM 361 O GLN A 23 16.384 8.701 3.391 1.00 72.41 O ATOM 362 CB GLN A 23 17.533 10.990 4.507 1.00 2.12 C ATOM 363 CG GLN A 23 18.331 12.064 5.239 1.00 44.14 C ATOM 364 CD GLN A 23 17.507 12.816 6.273 1.00 64.45 C ATOM 365 OE1 GLN A 23 16.879 13.823 5.968 1.00 1.45 O ATOM 366 NE2 GLN A 23 17.502 12.340 7.503 1.00 10.45 N ATOM 0 H GLN A 23 19.001 9.025 5.388 1.00 24.15 H new ATOM 0 HA GLN A 23 16.445 10.248 6.211 1.00 64.14 H new ATOM 0 HB2 GLN A 23 18.145 10.581 3.703 1.00 2.12 H new ATOM 0 HB3 GLN A 23 16.663 11.452 4.041 1.00 2.12 H new ATOM 0 HG2 GLN A 23 19.186 11.601 5.731 1.00 44.14 H new ATOM 0 HG3 GLN A 23 18.727 12.773 4.512 1.00 44.14 H new ATOM 0 HE21 GLN A 23 18.035 11.499 7.727 1.00 10.45 H new ATOM 0 HE22 GLN A 23 16.965 12.812 8.230 1.00 10.45 H new ATOM 375 N THR A 24 15.338 8.124 5.301 1.00 70.41 N ATOM 376 CA THR A 24 14.445 7.144 4.661 1.00 12.35 C ATOM 377 C THR A 24 13.154 7.791 4.136 1.00 21.34 C ATOM 378 O THR A 24 12.675 8.791 4.675 1.00 22.32 O ATOM 379 CB THR A 24 14.052 6.002 5.631 1.00 53.21 C ATOM 380 OG1 THR A 24 13.469 6.541 6.831 1.00 23.43 O ATOM 381 CG2 THR A 24 15.255 5.137 5.994 1.00 65.45 C ATOM 0 H THR A 24 15.221 8.198 6.312 1.00 70.41 H new ATOM 0 HA THR A 24 15.012 6.737 3.824 1.00 12.35 H new ATOM 0 HB THR A 24 13.321 5.377 5.119 1.00 53.21 H new ATOM 0 HG1 THR A 24 13.224 5.808 7.434 1.00 23.43 H new ATOM 0 HG21 THR A 24 14.942 4.346 6.676 1.00 65.45 H new ATOM 0 HG22 THR A 24 15.670 4.693 5.089 1.00 65.45 H new ATOM 0 HG23 THR A 24 16.014 5.753 6.477 1.00 65.45 H new ATOM 389 N VAL A 25 12.604 7.213 3.072 1.00 31.50 N ATOM 390 CA VAL A 25 11.314 7.642 2.521 1.00 2.34 C ATOM 391 C VAL A 25 10.248 6.554 2.738 1.00 71.12 C ATOM 392 O VAL A 25 10.367 5.443 2.218 1.00 25.41 O ATOM 393 CB VAL A 25 11.416 7.961 1.007 1.00 34.14 C ATOM 394 CG1 VAL A 25 10.083 8.480 0.467 1.00 13.41 C ATOM 395 CG2 VAL A 25 12.540 8.961 0.737 1.00 50.22 C ATOM 0 H VAL A 25 13.034 6.438 2.567 1.00 31.50 H new ATOM 0 HA VAL A 25 11.025 8.551 3.048 1.00 2.34 H new ATOM 0 HB VAL A 25 11.654 7.036 0.482 1.00 34.14 H new ATOM 0 HG11 VAL A 25 10.181 8.696 -0.597 1.00 13.41 H new ATOM 0 HG12 VAL A 25 9.312 7.724 0.614 1.00 13.41 H new ATOM 0 HG13 VAL A 25 9.805 9.390 0.998 1.00 13.41 H new ATOM 0 HG21 VAL A 25 12.593 9.170 -0.332 1.00 50.22 H new ATOM 0 HG22 VAL A 25 12.342 9.886 1.278 1.00 50.22 H new ATOM 0 HG23 VAL A 25 13.489 8.541 1.072 1.00 50.22 H new ATOM 405 N THR A 26 9.220 6.877 3.523 1.00 14.22 N ATOM 406 CA THR A 26 8.144 5.922 3.833 1.00 61.55 C ATOM 407 C THR A 26 7.098 5.855 2.712 1.00 71.33 C ATOM 408 O THR A 26 6.436 6.846 2.410 1.00 33.50 O ATOM 409 CB THR A 26 7.432 6.277 5.165 1.00 23.54 C ATOM 410 OG1 THR A 26 8.375 6.254 6.253 1.00 11.14 O ATOM 411 CG2 THR A 26 6.295 5.300 5.464 1.00 61.34 C ATOM 0 H THR A 26 9.105 7.792 3.958 1.00 14.22 H new ATOM 0 HA THR A 26 8.622 4.947 3.929 1.00 61.55 H new ATOM 0 HB THR A 26 7.013 7.278 5.060 1.00 23.54 H new ATOM 0 HG1 THR A 26 7.916 6.481 7.089 1.00 11.14 H new ATOM 0 HG21 THR A 26 5.816 5.576 6.404 1.00 61.34 H new ATOM 0 HG22 THR A 26 5.562 5.337 4.658 1.00 61.34 H new ATOM 0 HG23 THR A 26 6.695 4.289 5.544 1.00 61.34 H new ATOM 419 N TRP A 27 6.954 4.679 2.103 1.00 5.32 N ATOM 420 CA TRP A 27 5.959 4.471 1.042 1.00 74.21 C ATOM 421 C TRP A 27 4.830 3.542 1.509 1.00 41.22 C ATOM 422 O TRP A 27 5.081 2.477 2.076 1.00 33.41 O ATOM 423 CB TRP A 27 6.629 3.893 -0.213 1.00 50.15 C ATOM 424 CG TRP A 27 7.546 4.858 -0.901 1.00 20.43 C ATOM 425 CD1 TRP A 27 8.902 4.939 -0.777 1.00 55.31 C ATOM 426 CD2 TRP A 27 7.162 5.894 -1.809 1.00 23.11 C ATOM 427 NE1 TRP A 27 9.385 5.957 -1.561 1.00 63.35 N ATOM 428 CE2 TRP A 27 8.336 6.561 -2.201 1.00 51.40 C ATOM 429 CE3 TRP A 27 5.938 6.317 -2.333 1.00 33.23 C ATOM 430 CZ2 TRP A 27 8.323 7.632 -3.088 1.00 62.32 C ATOM 431 CZ3 TRP A 27 5.926 7.382 -3.211 1.00 14.22 C ATOM 432 CH2 TRP A 27 7.111 8.030 -3.579 1.00 55.22 C ATOM 0 H TRP A 27 7.511 3.854 2.323 1.00 5.32 H new ATOM 0 HA TRP A 27 5.523 5.440 0.801 1.00 74.21 H new ATOM 0 HB2 TRP A 27 7.193 3.003 0.064 1.00 50.15 H new ATOM 0 HB3 TRP A 27 5.857 3.576 -0.914 1.00 50.15 H new ATOM 0 HD1 TRP A 27 9.507 4.297 -0.154 1.00 55.31 H new ATOM 0 HE1 TRP A 27 10.366 6.221 -1.652 1.00 63.35 H new ATOM 0 HE3 TRP A 27 5.020 5.821 -2.057 1.00 33.23 H new ATOM 0 HZ2 TRP A 27 9.236 8.131 -3.378 1.00 62.32 H new ATOM 0 HZ3 TRP A 27 4.986 7.721 -3.621 1.00 14.22 H new ATOM 0 HH2 TRP A 27 7.067 8.862 -4.266 1.00 55.22 H new ATOM 443 N TYR A 28 3.586 3.953 1.275 1.00 1.34 N ATOM 444 CA TYR A 28 2.423 3.137 1.632 1.00 52.10 C ATOM 445 C TYR A 28 2.016 2.224 0.467 1.00 13.30 C ATOM 446 O TYR A 28 1.586 2.698 -0.587 1.00 14.10 O ATOM 447 CB TYR A 28 1.252 4.044 2.032 1.00 70.23 C ATOM 448 CG TYR A 28 1.526 4.875 3.273 1.00 14.43 C ATOM 449 CD1 TYR A 28 2.161 6.111 3.189 1.00 33.20 C ATOM 450 CD2 TYR A 28 1.163 4.413 4.533 1.00 22.10 C ATOM 451 CE1 TYR A 28 2.422 6.860 4.322 1.00 62.44 C ATOM 452 CE2 TYR A 28 1.421 5.156 5.667 1.00 11.32 C ATOM 453 CZ TYR A 28 2.050 6.376 5.560 1.00 15.04 C ATOM 454 OH TYR A 28 2.311 7.111 6.698 1.00 72.34 O ATOM 0 H TYR A 28 3.355 4.846 0.840 1.00 1.34 H new ATOM 0 HA TYR A 28 2.691 2.505 2.479 1.00 52.10 H new ATOM 0 HB2 TYR A 28 1.019 4.711 1.202 1.00 70.23 H new ATOM 0 HB3 TYR A 28 0.369 3.429 2.204 1.00 70.23 H new ATOM 0 HD1 TYR A 28 2.455 6.492 2.222 1.00 33.20 H new ATOM 0 HD2 TYR A 28 0.671 3.456 4.626 1.00 22.10 H new ATOM 0 HE1 TYR A 28 2.914 7.818 4.239 1.00 62.44 H new ATOM 0 HE2 TYR A 28 1.130 4.781 6.637 1.00 11.32 H new ATOM 0 HH TYR A 28 1.983 6.626 7.483 1.00 72.34 H new ATOM 464 N GLN A 29 2.152 0.915 0.668 1.00 15.21 N ATOM 465 CA GLN A 29 1.818 -0.072 -0.366 1.00 73.11 C ATOM 466 C GLN A 29 0.483 -0.766 -0.073 1.00 1.11 C ATOM 467 O GLN A 29 0.324 -1.410 0.962 1.00 33.31 O ATOM 468 CB GLN A 29 2.918 -1.137 -0.473 1.00 51.33 C ATOM 469 CG GLN A 29 4.277 -0.599 -0.899 1.00 5.31 C ATOM 470 CD GLN A 29 5.260 -1.710 -1.231 1.00 73.24 C ATOM 471 OE1 GLN A 29 5.191 -2.808 -0.683 1.00 11.41 O ATOM 472 NE2 GLN A 29 6.174 -1.441 -2.139 1.00 75.04 N ATOM 0 H GLN A 29 2.492 0.508 1.539 1.00 15.21 H new ATOM 0 HA GLN A 29 1.734 0.469 -1.308 1.00 73.11 H new ATOM 0 HB2 GLN A 29 3.023 -1.631 0.493 1.00 51.33 H new ATOM 0 HB3 GLN A 29 2.602 -1.897 -1.187 1.00 51.33 H new ATOM 0 HG2 GLN A 29 4.153 0.046 -1.769 1.00 5.31 H new ATOM 0 HG3 GLN A 29 4.687 0.019 -0.100 1.00 5.31 H new ATOM 0 HE21 GLN A 29 6.204 -0.519 -2.575 1.00 75.04 H new ATOM 0 HE22 GLN A 29 6.852 -2.154 -2.407 1.00 75.04 H new ATOM 481 N LEU A 30 -0.468 -0.641 -0.992 1.00 2.03 N ATOM 482 CA LEU A 30 -1.745 -1.350 -0.876 1.00 71.41 C ATOM 483 C LEU A 30 -1.622 -2.786 -1.406 1.00 73.44 C ATOM 484 O LEU A 30 -1.455 -2.999 -2.607 1.00 4.30 O ATOM 485 CB LEU A 30 -2.853 -0.612 -1.639 1.00 41.40 C ATOM 486 CG LEU A 30 -4.235 -1.288 -1.590 1.00 42.11 C ATOM 487 CD1 LEU A 30 -4.772 -1.315 -0.161 1.00 64.31 C ATOM 488 CD2 LEU A 30 -5.212 -0.584 -2.523 1.00 55.21 C ATOM 0 H LEU A 30 -0.383 -0.058 -1.825 1.00 2.03 H new ATOM 0 HA LEU A 30 -2.008 -1.384 0.181 1.00 71.41 H new ATOM 0 HB2 LEU A 30 -2.943 0.396 -1.234 1.00 41.40 H new ATOM 0 HB3 LEU A 30 -2.551 -0.511 -2.681 1.00 41.40 H new ATOM 0 HG LEU A 30 -4.124 -2.318 -1.930 1.00 42.11 H new ATOM 0 HD11 LEU A 30 -5.750 -1.797 -0.149 1.00 64.31 H new ATOM 0 HD12 LEU A 30 -4.085 -1.872 0.475 1.00 64.31 H new ATOM 0 HD13 LEU A 30 -4.866 -0.295 0.212 1.00 64.31 H new ATOM 0 HD21 LEU A 30 -6.183 -1.078 -2.473 1.00 55.21 H new ATOM 0 HD22 LEU A 30 -5.319 0.457 -2.220 1.00 55.21 H new ATOM 0 HD23 LEU A 30 -4.835 -0.627 -3.545 1.00 55.21 H new ATOM 500 N ARG A 31 -1.697 -3.764 -0.510 1.00 64.30 N ATOM 501 CA ARG A 31 -1.638 -5.178 -0.898 1.00 31.33 C ATOM 502 C ARG A 31 -2.882 -5.931 -0.405 1.00 71.31 C ATOM 503 O ARG A 31 -3.639 -5.424 0.425 1.00 44.34 O ATOM 504 CB ARG A 31 -0.368 -5.844 -0.340 1.00 23.44 C ATOM 505 CG ARG A 31 0.935 -5.198 -0.812 1.00 55.35 C ATOM 506 CD ARG A 31 2.156 -5.987 -0.347 1.00 42.24 C ATOM 507 NE ARG A 31 3.417 -5.356 -0.747 1.00 3.31 N ATOM 508 CZ ARG A 31 4.472 -6.017 -1.151 1.00 22.04 C ATOM 509 NH1 ARG A 31 4.428 -7.305 -1.290 1.00 23.14 N ATOM 510 NH2 ARG A 31 5.565 -5.383 -1.424 1.00 31.22 N ATOM 0 H ARG A 31 -1.799 -3.608 0.493 1.00 64.30 H new ATOM 0 HA ARG A 31 -1.609 -5.224 -1.987 1.00 31.33 H new ATOM 0 HB2 ARG A 31 -0.403 -5.813 0.749 1.00 23.44 H new ATOM 0 HB3 ARG A 31 -0.365 -6.895 -0.629 1.00 23.44 H new ATOM 0 HG2 ARG A 31 0.936 -5.133 -1.900 1.00 55.35 H new ATOM 0 HG3 ARG A 31 0.994 -4.178 -0.432 1.00 55.35 H new ATOM 0 HD2 ARG A 31 2.130 -6.084 0.738 1.00 42.24 H new ATOM 0 HD3 ARG A 31 2.111 -6.995 -0.758 1.00 42.24 H new ATOM 0 HE ARG A 31 3.476 -4.338 -0.708 1.00 3.31 H new ATOM 0 HH11 ARG A 31 3.567 -7.811 -1.084 1.00 23.14 H new ATOM 0 HH12 ARG A 31 5.255 -7.812 -1.605 1.00 23.14 H new ATOM 0 HH21 ARG A 31 5.605 -4.369 -1.324 1.00 31.22 H new ATOM 0 HH22 ARG A 31 6.388 -5.897 -1.739 1.00 31.22 H new ATOM 524 N ALA A 32 -3.088 -7.136 -0.920 1.00 22.01 N ATOM 525 CA ALA A 32 -4.228 -7.971 -0.514 1.00 64.51 C ATOM 526 C ALA A 32 -3.804 -9.432 -0.331 1.00 73.25 C ATOM 527 O ALA A 32 -2.672 -9.797 -0.636 1.00 35.41 O ATOM 528 CB ALA A 32 -5.349 -7.870 -1.541 1.00 12.45 C ATOM 0 H ALA A 32 -2.484 -7.564 -1.621 1.00 22.01 H new ATOM 0 HA ALA A 32 -4.593 -7.603 0.445 1.00 64.51 H new ATOM 0 HB1 ALA A 32 -6.187 -8.493 -1.228 1.00 12.45 H new ATOM 0 HB2 ALA A 32 -5.677 -6.834 -1.620 1.00 12.45 H new ATOM 0 HB3 ALA A 32 -4.986 -8.211 -2.511 1.00 12.45 H new ATOM 534 N ASP A 33 -4.707 -10.262 0.195 1.00 12.22 N ATOM 535 CA ASP A 33 -4.450 -11.704 0.323 1.00 71.42 C ATOM 536 C ASP A 33 -4.923 -12.452 -0.936 1.00 54.01 C ATOM 537 O ASP A 33 -4.586 -13.616 -1.153 1.00 1.05 O ATOM 538 CB ASP A 33 -5.144 -12.262 1.571 1.00 11.12 C ATOM 539 CG ASP A 33 -4.766 -11.498 2.830 1.00 14.13 C ATOM 540 OD1 ASP A 33 -3.619 -11.645 3.302 1.00 63.02 O ATOM 541 OD2 ASP A 33 -5.612 -10.740 3.349 1.00 3.23 O ATOM 0 H ASP A 33 -5.620 -9.965 0.539 1.00 12.22 H new ATOM 0 HA ASP A 33 -3.376 -11.854 0.428 1.00 71.42 H new ATOM 0 HB2 ASP A 33 -6.224 -12.219 1.433 1.00 11.12 H new ATOM 0 HB3 ASP A 33 -4.879 -13.312 1.693 1.00 11.12 H new ATOM 546 N HIS A 34 -5.725 -11.772 -1.752 1.00 10.22 N ATOM 547 CA HIS A 34 -6.159 -12.289 -3.053 1.00 22.44 C ATOM 548 C HIS A 34 -5.742 -11.318 -4.181 1.00 20.30 C ATOM 549 O HIS A 34 -5.986 -10.113 -4.082 1.00 53.13 O ATOM 550 CB HIS A 34 -7.678 -12.496 -3.069 1.00 33.34 C ATOM 551 CG HIS A 34 -8.163 -13.501 -2.063 1.00 62.14 C ATOM 552 ND1 HIS A 34 -8.242 -14.855 -2.320 1.00 11.21 N ATOM 553 CD2 HIS A 34 -8.594 -13.343 -0.788 1.00 63.14 C ATOM 554 CE1 HIS A 34 -8.699 -15.479 -1.252 1.00 72.21 C ATOM 555 NE2 HIS A 34 -8.920 -14.588 -0.312 1.00 73.22 N ATOM 0 H HIS A 34 -6.094 -10.847 -1.532 1.00 10.22 H new ATOM 0 HA HIS A 34 -5.676 -13.251 -3.221 1.00 22.44 H new ATOM 0 HB2 HIS A 34 -8.168 -11.541 -2.880 1.00 33.34 H new ATOM 0 HB3 HIS A 34 -7.981 -12.818 -4.065 1.00 33.34 H new ATOM 0 HD2 HIS A 34 -8.667 -12.411 -0.247 1.00 63.14 H new ATOM 0 HE1 HIS A 34 -8.864 -16.543 -1.165 1.00 72.21 H new ATOM 0 HE2 HIS A 34 -9.277 -14.790 0.622 1.00 73.22 H new ATOM 564 N PRO A 35 -5.109 -11.807 -5.277 1.00 52.33 N ATOM 565 CA PRO A 35 -4.786 -13.238 -5.491 1.00 64.33 C ATOM 566 C PRO A 35 -3.773 -13.808 -4.478 1.00 25.55 C ATOM 567 O PRO A 35 -3.962 -14.909 -3.959 1.00 22.22 O ATOM 568 CB PRO A 35 -4.190 -13.269 -6.912 1.00 41.13 C ATOM 569 CG PRO A 35 -4.614 -11.982 -7.539 1.00 42.21 C ATOM 570 CD PRO A 35 -4.676 -10.985 -6.416 1.00 1.43 C ATOM 0 HA PRO A 35 -5.674 -13.857 -5.361 1.00 64.33 H new ATOM 0 HB2 PRO A 35 -3.104 -13.354 -6.882 1.00 41.13 H new ATOM 0 HB3 PRO A 35 -4.561 -14.124 -7.477 1.00 41.13 H new ATOM 0 HG2 PRO A 35 -3.905 -11.667 -8.304 1.00 42.21 H new ATOM 0 HG3 PRO A 35 -5.584 -12.084 -8.026 1.00 42.21 H new ATOM 0 HD2 PRO A 35 -3.707 -10.519 -6.234 1.00 1.43 H new ATOM 0 HD3 PRO A 35 -5.382 -10.181 -6.627 1.00 1.43 H new ATOM 578 N LYS A 36 -2.700 -13.061 -4.206 1.00 32.05 N ATOM 579 CA LYS A 36 -1.672 -13.491 -3.241 1.00 13.10 C ATOM 580 C LYS A 36 -1.230 -12.319 -2.344 1.00 63.24 C ATOM 581 O LYS A 36 -1.313 -11.165 -2.754 1.00 72.24 O ATOM 582 CB LYS A 36 -0.445 -14.053 -3.978 1.00 43.31 C ATOM 583 CG LYS A 36 -0.733 -15.296 -4.817 1.00 51.11 C ATOM 584 CD LYS A 36 0.538 -15.864 -5.442 1.00 73.50 C ATOM 585 CE LYS A 36 1.232 -14.855 -6.351 1.00 50.31 C ATOM 586 NZ LYS A 36 2.523 -15.370 -6.876 1.00 74.14 N ATOM 0 H LYS A 36 -2.516 -12.155 -4.638 1.00 32.05 H new ATOM 0 HA LYS A 36 -2.111 -14.269 -2.616 1.00 13.10 H new ATOM 0 HB2 LYS A 36 -0.038 -13.277 -4.626 1.00 43.31 H new ATOM 0 HB3 LYS A 36 0.326 -14.293 -3.246 1.00 43.31 H new ATOM 0 HG2 LYS A 36 -1.202 -16.056 -4.192 1.00 51.11 H new ATOM 0 HG3 LYS A 36 -1.445 -15.047 -5.604 1.00 51.11 H new ATOM 0 HD2 LYS A 36 1.224 -16.171 -4.652 1.00 73.50 H new ATOM 0 HD3 LYS A 36 0.291 -16.758 -6.015 1.00 73.50 H new ATOM 0 HE2 LYS A 36 0.575 -14.607 -7.185 1.00 50.31 H new ATOM 0 HE3 LYS A 36 1.408 -13.932 -5.799 1.00 50.31 H new ATOM 0 HZ1 LYS A 36 2.960 -14.652 -7.489 1.00 74.14 H new ATOM 0 HZ2 LYS A 36 3.161 -15.582 -6.082 1.00 74.14 H new ATOM 0 HZ3 LYS A 36 2.353 -16.237 -7.425 1.00 74.14 H new ATOM 600 N PRO A 37 -0.744 -12.601 -1.111 1.00 33.34 N ATOM 601 CA PRO A 37 -0.199 -11.560 -0.206 1.00 75.10 C ATOM 602 C PRO A 37 0.849 -10.651 -0.880 1.00 20.21 C ATOM 603 O PRO A 37 1.034 -9.493 -0.497 1.00 73.41 O ATOM 604 CB PRO A 37 0.449 -12.384 0.913 1.00 65.43 C ATOM 605 CG PRO A 37 -0.347 -13.644 0.949 1.00 41.51 C ATOM 606 CD PRO A 37 -0.709 -13.939 -0.486 1.00 45.11 C ATOM 0 HA PRO A 37 -0.976 -10.873 0.130 1.00 75.10 H new ATOM 0 HB2 PRO A 37 1.500 -12.583 0.703 1.00 65.43 H new ATOM 0 HB3 PRO A 37 0.408 -11.860 1.868 1.00 65.43 H new ATOM 0 HG2 PRO A 37 0.231 -14.460 1.383 1.00 41.51 H new ATOM 0 HG3 PRO A 37 -1.241 -13.525 1.562 1.00 41.51 H new ATOM 0 HD2 PRO A 37 0.028 -14.586 -0.962 1.00 45.11 H new ATOM 0 HD3 PRO A 37 -1.672 -14.444 -0.562 1.00 45.11 H new ATOM 614 N ASP A 38 1.530 -11.189 -1.885 1.00 52.03 N ATOM 615 CA ASP A 38 2.541 -10.440 -2.638 1.00 25.04 C ATOM 616 C ASP A 38 1.905 -9.420 -3.602 1.00 54.04 C ATOM 617 O ASP A 38 2.536 -8.433 -3.972 1.00 22.44 O ATOM 618 CB ASP A 38 3.420 -11.416 -3.423 1.00 21.13 C ATOM 619 CG ASP A 38 4.107 -12.421 -2.518 1.00 22.44 C ATOM 620 OD1 ASP A 38 3.514 -13.489 -2.242 1.00 14.43 O ATOM 621 OD2 ASP A 38 5.245 -12.152 -2.077 1.00 14.15 O ATOM 0 H ASP A 38 1.402 -12.150 -2.203 1.00 52.03 H new ATOM 0 HA ASP A 38 3.145 -9.883 -1.922 1.00 25.04 H new ATOM 0 HB2 ASP A 38 2.809 -11.946 -4.154 1.00 21.13 H new ATOM 0 HB3 ASP A 38 4.172 -10.858 -3.981 1.00 21.13 H new ATOM 626 N SER A 39 0.656 -9.667 -3.994 1.00 2.31 N ATOM 627 CA SER A 39 -0.050 -8.830 -4.979 1.00 41.14 C ATOM 628 C SER A 39 -0.129 -7.357 -4.543 1.00 54.33 C ATOM 629 O SER A 39 -0.893 -6.998 -3.644 1.00 24.41 O ATOM 630 CB SER A 39 -1.462 -9.379 -5.231 1.00 65.11 C ATOM 631 OG SER A 39 -1.418 -10.711 -5.734 1.00 74.30 O ATOM 0 H SER A 39 0.102 -10.448 -3.643 1.00 2.31 H new ATOM 0 HA SER A 39 0.526 -8.867 -5.903 1.00 41.14 H new ATOM 0 HB2 SER A 39 -2.034 -9.357 -4.303 1.00 65.11 H new ATOM 0 HB3 SER A 39 -1.983 -8.737 -5.941 1.00 65.11 H new ATOM 0 HG SER A 39 -1.543 -10.698 -6.706 1.00 74.30 H new ATOM 637 N LEU A 40 0.676 -6.517 -5.188 1.00 41.03 N ATOM 638 CA LEU A 40 0.703 -5.077 -4.908 1.00 62.51 C ATOM 639 C LEU A 40 -0.204 -4.303 -5.881 1.00 5.44 C ATOM 640 O LEU A 40 -0.063 -4.411 -7.098 1.00 1.22 O ATOM 641 CB LEU A 40 2.149 -4.559 -4.998 1.00 20.24 C ATOM 642 CG LEU A 40 2.331 -3.041 -4.830 1.00 54.35 C ATOM 643 CD1 LEU A 40 1.758 -2.566 -3.496 1.00 55.20 C ATOM 644 CD2 LEU A 40 3.806 -2.667 -4.947 1.00 21.32 C ATOM 0 H LEU A 40 1.327 -6.810 -5.917 1.00 41.03 H new ATOM 0 HA LEU A 40 0.323 -4.915 -3.899 1.00 62.51 H new ATOM 0 HB2 LEU A 40 2.743 -5.063 -4.236 1.00 20.24 H new ATOM 0 HB3 LEU A 40 2.559 -4.850 -5.965 1.00 20.24 H new ATOM 0 HG LEU A 40 1.782 -2.541 -5.628 1.00 54.35 H new ATOM 0 HD11 LEU A 40 1.899 -1.489 -3.402 1.00 55.20 H new ATOM 0 HD12 LEU A 40 0.694 -2.797 -3.454 1.00 55.20 H new ATOM 0 HD13 LEU A 40 2.272 -3.072 -2.679 1.00 55.20 H new ATOM 0 HD21 LEU A 40 3.919 -1.590 -4.826 1.00 21.32 H new ATOM 0 HD22 LEU A 40 4.374 -3.181 -4.172 1.00 21.32 H new ATOM 0 HD23 LEU A 40 4.180 -2.963 -5.927 1.00 21.32 H new ATOM 656 N ILE A 41 -1.137 -3.524 -5.333 1.00 1.24 N ATOM 657 CA ILE A 41 -2.073 -2.738 -6.146 1.00 51.34 C ATOM 658 C ILE A 41 -1.479 -1.372 -6.542 1.00 31.44 C ATOM 659 O ILE A 41 -1.488 -0.991 -7.718 1.00 2.14 O ATOM 660 CB ILE A 41 -3.411 -2.510 -5.394 1.00 42.34 C ATOM 661 CG1 ILE A 41 -4.003 -3.852 -4.922 1.00 42.41 C ATOM 662 CG2 ILE A 41 -4.408 -1.754 -6.274 1.00 4.44 C ATOM 663 CD1 ILE A 41 -4.310 -4.825 -6.044 1.00 73.41 C ATOM 0 H ILE A 41 -1.267 -3.419 -4.327 1.00 1.24 H new ATOM 0 HA ILE A 41 -2.259 -3.315 -7.052 1.00 51.34 H new ATOM 0 HB ILE A 41 -3.208 -1.899 -4.515 1.00 42.34 H new ATOM 0 HG12 ILE A 41 -3.304 -4.322 -4.230 1.00 42.41 H new ATOM 0 HG13 ILE A 41 -4.919 -3.656 -4.365 1.00 42.41 H new ATOM 0 HG21 ILE A 41 -5.338 -1.606 -5.725 1.00 4.44 H new ATOM 0 HG22 ILE A 41 -3.990 -0.785 -6.548 1.00 4.44 H new ATOM 0 HG23 ILE A 41 -4.607 -2.331 -7.177 1.00 4.44 H new ATOM 0 HD11 ILE A 41 -4.723 -5.743 -5.626 1.00 73.41 H new ATOM 0 HD12 ILE A 41 -5.034 -4.378 -6.725 1.00 73.41 H new ATOM 0 HD13 ILE A 41 -3.394 -5.054 -6.588 1.00 73.41 H new ATOM 675 N SER A 42 -0.968 -0.635 -5.551 1.00 34.24 N ATOM 676 CA SER A 42 -0.397 0.704 -5.787 1.00 4.43 C ATOM 677 C SER A 42 0.367 1.230 -4.563 1.00 53.44 C ATOM 678 O SER A 42 0.030 0.912 -3.418 1.00 23.34 O ATOM 679 CB SER A 42 -1.514 1.697 -6.155 1.00 40.20 C ATOM 680 OG SER A 42 -1.023 3.028 -6.265 1.00 64.12 O ATOM 0 H SER A 42 -0.936 -0.938 -4.578 1.00 34.24 H new ATOM 0 HA SER A 42 0.310 0.613 -6.612 1.00 4.43 H new ATOM 0 HB2 SER A 42 -1.969 1.398 -7.099 1.00 40.20 H new ATOM 0 HB3 SER A 42 -2.297 1.660 -5.398 1.00 40.20 H new ATOM 0 HG SER A 42 -1.728 3.659 -6.008 1.00 64.12 H new ATOM 686 N GLU A 43 1.401 2.038 -4.815 1.00 34.02 N ATOM 687 CA GLU A 43 2.152 2.715 -3.750 1.00 0.34 C ATOM 688 C GLU A 43 1.814 4.213 -3.728 1.00 43.11 C ATOM 689 O GLU A 43 1.674 4.839 -4.778 1.00 73.41 O ATOM 690 CB GLU A 43 3.670 2.553 -3.949 1.00 72.21 C ATOM 691 CG GLU A 43 4.132 1.119 -4.205 1.00 63.24 C ATOM 692 CD GLU A 43 4.275 0.789 -5.689 1.00 4.43 C ATOM 693 OE1 GLU A 43 3.281 0.912 -6.436 1.00 4.24 O ATOM 694 OE2 GLU A 43 5.389 0.405 -6.106 1.00 62.33 O ATOM 0 H GLU A 43 1.740 2.241 -5.755 1.00 34.02 H new ATOM 0 HA GLU A 43 1.866 2.255 -2.804 1.00 0.34 H new ATOM 0 HB2 GLU A 43 3.981 3.176 -4.788 1.00 72.21 H new ATOM 0 HB3 GLU A 43 4.181 2.932 -3.064 1.00 72.21 H new ATOM 0 HG2 GLU A 43 5.090 0.959 -3.710 1.00 63.24 H new ATOM 0 HG3 GLU A 43 3.420 0.429 -3.753 1.00 63.24 H new ATOM 701 N HIS A 44 1.685 4.787 -2.534 1.00 10.11 N ATOM 702 CA HIS A 44 1.384 6.220 -2.394 1.00 2.04 C ATOM 703 C HIS A 44 2.182 6.861 -1.248 1.00 23.11 C ATOM 704 O HIS A 44 2.535 6.193 -0.274 1.00 24.52 O ATOM 705 CB HIS A 44 -0.121 6.430 -2.174 1.00 51.45 C ATOM 706 CG HIS A 44 -0.951 6.143 -3.391 1.00 42.31 C ATOM 707 ND1 HIS A 44 -1.298 7.109 -4.313 1.00 35.03 N ATOM 708 CD2 HIS A 44 -1.501 4.990 -3.840 1.00 53.22 C ATOM 709 CE1 HIS A 44 -2.021 6.563 -5.268 1.00 21.33 C ATOM 710 NE2 HIS A 44 -2.159 5.280 -5.008 1.00 24.31 N ATOM 0 H HIS A 44 1.783 4.289 -1.649 1.00 10.11 H new ATOM 0 HA HIS A 44 1.683 6.710 -3.320 1.00 2.04 H new ATOM 0 HB2 HIS A 44 -0.454 5.789 -1.358 1.00 51.45 H new ATOM 0 HB3 HIS A 44 -0.294 7.460 -1.861 1.00 51.45 H new ATOM 0 HD1 HIS A 44 -1.035 8.093 -4.262 1.00 35.03 H new ATOM 0 HD2 HIS A 44 -1.434 4.022 -3.366 1.00 53.22 H new ATOM 0 HE1 HIS A 44 -2.432 7.081 -6.122 1.00 21.33 H new ATOM 719 N PRO A 45 2.480 8.176 -1.361 1.00 13.43 N ATOM 720 CA PRO A 45 3.196 8.925 -0.316 1.00 64.33 C ATOM 721 C PRO A 45 2.352 9.134 0.951 1.00 50.32 C ATOM 722 O PRO A 45 2.874 9.109 2.065 1.00 24.14 O ATOM 723 CB PRO A 45 3.507 10.286 -0.970 1.00 71.32 C ATOM 724 CG PRO A 45 3.171 10.136 -2.421 1.00 72.11 C ATOM 725 CD PRO A 45 2.164 9.026 -2.520 1.00 62.21 C ATOM 0 HA PRO A 45 4.083 8.383 0.013 1.00 64.33 H new ATOM 0 HB2 PRO A 45 2.918 11.081 -0.514 1.00 71.32 H new ATOM 0 HB3 PRO A 45 4.556 10.551 -0.838 1.00 71.32 H new ATOM 0 HG2 PRO A 45 2.764 11.064 -2.822 1.00 72.11 H new ATOM 0 HG3 PRO A 45 4.063 9.902 -3.002 1.00 72.11 H new ATOM 0 HD2 PRO A 45 1.143 9.404 -2.474 1.00 62.21 H new ATOM 0 HD3 PRO A 45 2.260 8.479 -3.458 1.00 62.21 H new ATOM 733 N THR A 46 1.048 9.365 0.774 1.00 22.54 N ATOM 734 CA THR A 46 0.135 9.579 1.914 1.00 2.54 C ATOM 735 C THR A 46 -0.751 8.354 2.169 1.00 24.31 C ATOM 736 O THR A 46 -1.115 7.626 1.241 1.00 74.54 O ATOM 737 CB THR A 46 -0.798 10.796 1.696 1.00 24.30 C ATOM 738 OG1 THR A 46 -1.724 10.527 0.633 1.00 22.44 O ATOM 739 CG2 THR A 46 0.002 12.054 1.374 1.00 2.44 C ATOM 0 H THR A 46 0.597 9.410 -0.140 1.00 22.54 H new ATOM 0 HA THR A 46 0.781 9.761 2.773 1.00 2.54 H new ATOM 0 HB THR A 46 -1.348 10.965 2.622 1.00 24.30 H new ATOM 0 HG1 THR A 46 -1.240 10.481 -0.218 1.00 22.44 H new ATOM 0 HG21 THR A 46 -0.680 12.891 1.226 1.00 2.44 H new ATOM 0 HG22 THR A 46 0.677 12.277 2.200 1.00 2.44 H new ATOM 0 HG23 THR A 46 0.582 11.894 0.465 1.00 2.44 H new ATOM 747 N ALA A 47 -1.107 8.136 3.434 1.00 35.01 N ATOM 748 CA ALA A 47 -2.022 7.050 3.801 1.00 1.21 C ATOM 749 C ALA A 47 -3.427 7.290 3.228 1.00 61.02 C ATOM 750 O ALA A 47 -4.141 6.346 2.900 1.00 11.13 O ATOM 751 CB ALA A 47 -2.086 6.897 5.317 1.00 73.44 C ATOM 0 H ALA A 47 -0.778 8.694 4.222 1.00 35.01 H new ATOM 0 HA ALA A 47 -1.636 6.126 3.371 1.00 1.21 H new ATOM 0 HB1 ALA A 47 -2.769 6.087 5.572 1.00 73.44 H new ATOM 0 HB2 ALA A 47 -1.092 6.668 5.702 1.00 73.44 H new ATOM 0 HB3 ALA A 47 -2.442 7.826 5.762 1.00 73.44 H new ATOM 757 N GLN A 48 -3.809 8.565 3.100 1.00 73.52 N ATOM 758 CA GLN A 48 -5.125 8.942 2.563 1.00 54.41 C ATOM 759 C GLN A 48 -5.348 8.364 1.155 1.00 45.25 C ATOM 760 O GLN A 48 -6.388 7.756 0.879 1.00 53.11 O ATOM 761 CB GLN A 48 -5.267 10.474 2.536 1.00 35.03 C ATOM 762 CG GLN A 48 -6.613 10.969 2.007 1.00 63.42 C ATOM 763 CD GLN A 48 -7.797 10.438 2.805 1.00 53.35 C ATOM 764 OE1 GLN A 48 -8.210 11.030 3.796 1.00 53.32 O ATOM 765 NE2 GLN A 48 -8.356 9.322 2.376 1.00 61.54 N ATOM 0 H GLN A 48 -3.224 9.358 3.362 1.00 73.52 H new ATOM 0 HA GLN A 48 -5.886 8.521 3.220 1.00 54.41 H new ATOM 0 HB2 GLN A 48 -5.122 10.859 3.545 1.00 35.03 H new ATOM 0 HB3 GLN A 48 -4.471 10.891 1.919 1.00 35.03 H new ATOM 0 HG2 GLN A 48 -6.627 12.059 2.028 1.00 63.42 H new ATOM 0 HG3 GLN A 48 -6.720 10.669 0.965 1.00 63.42 H new ATOM 0 HE21 GLN A 48 -7.989 8.853 1.548 1.00 61.54 H new ATOM 0 HE22 GLN A 48 -9.155 8.928 2.873 1.00 61.54 H new ATOM 774 N GLU A 49 -4.368 8.554 0.274 1.00 15.04 N ATOM 775 CA GLU A 49 -4.418 7.979 -1.076 1.00 24.34 C ATOM 776 C GLU A 49 -4.533 6.449 -1.018 1.00 73.22 C ATOM 777 O GLU A 49 -5.302 5.836 -1.759 1.00 33.42 O ATOM 778 CB GLU A 49 -3.160 8.354 -1.863 1.00 0.52 C ATOM 779 CG GLU A 49 -2.977 9.846 -2.095 1.00 0.22 C ATOM 780 CD GLU A 49 -1.652 10.158 -2.773 1.00 21.24 C ATOM 781 OE1 GLU A 49 -1.566 10.000 -4.012 1.00 65.12 O ATOM 782 OE2 GLU A 49 -0.693 10.534 -2.069 1.00 45.21 O ATOM 0 H GLU A 49 -3.529 9.101 0.467 1.00 15.04 H new ATOM 0 HA GLU A 49 -5.298 8.384 -1.575 1.00 24.34 H new ATOM 0 HB2 GLU A 49 -2.288 7.973 -1.331 1.00 0.52 H new ATOM 0 HB3 GLU A 49 -3.189 7.851 -2.829 1.00 0.52 H new ATOM 0 HG2 GLU A 49 -3.796 10.221 -2.709 1.00 0.22 H new ATOM 0 HG3 GLU A 49 -3.029 10.370 -1.141 1.00 0.22 H new ATOM 789 N ALA A 50 -3.745 5.842 -0.131 1.00 14.23 N ATOM 790 CA ALA A 50 -3.776 4.392 0.068 1.00 10.14 C ATOM 791 C ALA A 50 -5.150 3.922 0.583 1.00 42.43 C ATOM 792 O ALA A 50 -5.628 2.847 0.222 1.00 35.02 O ATOM 793 CB ALA A 50 -2.661 3.977 1.023 1.00 50.34 C ATOM 0 H ALA A 50 -3.076 6.332 0.463 1.00 14.23 H new ATOM 0 HA ALA A 50 -3.613 3.909 -0.895 1.00 10.14 H new ATOM 0 HB1 ALA A 50 -2.689 2.897 1.167 1.00 50.34 H new ATOM 0 HB2 ALA A 50 -1.697 4.262 0.602 1.00 50.34 H new ATOM 0 HB3 ALA A 50 -2.800 4.475 1.983 1.00 50.34 H new ATOM 799 N MET A 51 -5.787 4.747 1.417 1.00 0.14 N ATOM 800 CA MET A 51 -7.134 4.456 1.920 1.00 10.42 C ATOM 801 C MET A 51 -8.175 4.535 0.797 1.00 43.01 C ATOM 802 O MET A 51 -9.063 3.692 0.710 1.00 3.10 O ATOM 803 CB MET A 51 -7.518 5.425 3.046 1.00 44.04 C ATOM 804 CG MET A 51 -6.687 5.260 4.311 1.00 33.12 C ATOM 805 SD MET A 51 -7.163 6.431 5.599 1.00 14.24 S ATOM 806 CE MET A 51 -6.017 5.990 6.905 1.00 1.54 C ATOM 0 H MET A 51 -5.392 5.623 1.759 1.00 0.14 H new ATOM 0 HA MET A 51 -7.121 3.440 2.314 1.00 10.42 H new ATOM 0 HB2 MET A 51 -7.412 6.448 2.684 1.00 44.04 H new ATOM 0 HB3 MET A 51 -8.570 5.282 3.293 1.00 44.04 H new ATOM 0 HG2 MET A 51 -6.800 4.243 4.687 1.00 33.12 H new ATOM 0 HG3 MET A 51 -5.632 5.396 4.071 1.00 33.12 H new ATOM 0 HE1 MET A 51 -6.189 6.629 7.771 1.00 1.54 H new ATOM 0 HE2 MET A 51 -6.170 4.948 7.187 1.00 1.54 H new ATOM 0 HE3 MET A 51 -4.994 6.124 6.552 1.00 1.54 H new ATOM 816 N ASP A 52 -8.056 5.556 -0.055 1.00 2.52 N ATOM 817 CA ASP A 52 -8.946 5.713 -1.214 1.00 2.42 C ATOM 818 C ASP A 52 -8.890 4.463 -2.110 1.00 1.21 C ATOM 819 O ASP A 52 -9.920 3.898 -2.486 1.00 3.21 O ATOM 820 CB ASP A 52 -8.549 6.958 -2.017 1.00 11.54 C ATOM 821 CG ASP A 52 -9.518 7.255 -3.152 1.00 70.33 C ATOM 822 OD1 ASP A 52 -9.356 6.676 -4.246 1.00 30.14 O ATOM 823 OD2 ASP A 52 -10.450 8.065 -2.944 1.00 4.10 O ATOM 0 H ASP A 52 -7.352 6.289 0.034 1.00 2.52 H new ATOM 0 HA ASP A 52 -9.968 5.835 -0.854 1.00 2.42 H new ATOM 0 HB2 ASP A 52 -8.503 7.818 -1.349 1.00 11.54 H new ATOM 0 HB3 ASP A 52 -7.548 6.819 -2.426 1.00 11.54 H new ATOM 828 N ALA A 53 -7.673 4.033 -2.434 1.00 14.22 N ATOM 829 CA ALA A 53 -7.466 2.814 -3.221 1.00 65.15 C ATOM 830 C ALA A 53 -7.963 1.565 -2.470 1.00 15.14 C ATOM 831 O ALA A 53 -8.507 0.639 -3.073 1.00 61.43 O ATOM 832 CB ALA A 53 -5.992 2.678 -3.590 1.00 45.22 C ATOM 0 H ALA A 53 -6.812 4.509 -2.165 1.00 14.22 H new ATOM 0 HA ALA A 53 -8.053 2.894 -4.136 1.00 65.15 H new ATOM 0 HB1 ALA A 53 -5.846 1.770 -4.175 1.00 45.22 H new ATOM 0 HB2 ALA A 53 -5.683 3.542 -4.178 1.00 45.22 H new ATOM 0 HB3 ALA A 53 -5.393 2.625 -2.681 1.00 45.22 H new ATOM 838 N LYS A 54 -7.775 1.550 -1.147 1.00 0.21 N ATOM 839 CA LYS A 54 -8.261 0.449 -0.303 1.00 73.41 C ATOM 840 C LYS A 54 -9.794 0.347 -0.376 1.00 54.23 C ATOM 841 O LYS A 54 -10.357 -0.750 -0.472 1.00 13.24 O ATOM 842 CB LYS A 54 -7.804 0.655 1.148 1.00 63.22 C ATOM 843 CG LYS A 54 -8.057 -0.540 2.063 1.00 74.11 C ATOM 844 CD LYS A 54 -7.554 -0.275 3.481 1.00 1.13 C ATOM 845 CE LYS A 54 -7.678 -1.509 4.370 1.00 35.12 C ATOM 846 NZ LYS A 54 -9.089 -1.946 4.536 1.00 64.04 N ATOM 0 H LYS A 54 -7.290 2.287 -0.635 1.00 0.21 H new ATOM 0 HA LYS A 54 -7.840 -0.486 -0.673 1.00 73.41 H new ATOM 0 HB2 LYS A 54 -6.738 0.881 1.152 1.00 63.22 H new ATOM 0 HB3 LYS A 54 -8.316 1.526 1.557 1.00 63.22 H new ATOM 0 HG2 LYS A 54 -9.124 -0.760 2.089 1.00 74.11 H new ATOM 0 HG3 LYS A 54 -7.560 -1.421 1.658 1.00 74.11 H new ATOM 0 HD2 LYS A 54 -6.512 0.041 3.443 1.00 1.13 H new ATOM 0 HD3 LYS A 54 -8.121 0.546 3.919 1.00 1.13 H new ATOM 0 HE2 LYS A 54 -7.096 -2.324 3.940 1.00 35.12 H new ATOM 0 HE3 LYS A 54 -7.249 -1.293 5.349 1.00 35.12 H new ATOM 0 HZ1 LYS A 54 -9.152 -2.625 5.321 1.00 64.04 H new ATOM 0 HZ2 LYS A 54 -9.686 -1.120 4.744 1.00 64.04 H new ATOM 0 HZ3 LYS A 54 -9.418 -2.399 3.659 1.00 64.04 H new ATOM 860 N LYS A 55 -10.465 1.502 -0.327 1.00 34.12 N ATOM 861 CA LYS A 55 -11.911 1.566 -0.565 1.00 21.01 C ATOM 862 C LYS A 55 -12.240 0.974 -1.934 1.00 43.10 C ATOM 863 O LYS A 55 -13.028 0.048 -2.055 1.00 32.30 O ATOM 864 CB LYS A 55 -12.420 3.017 -0.541 1.00 35.13 C ATOM 865 CG LYS A 55 -12.172 3.784 0.751 1.00 65.20 C ATOM 866 CD LYS A 55 -12.701 5.211 0.623 1.00 71.43 C ATOM 867 CE LYS A 55 -12.376 6.072 1.836 1.00 11.12 C ATOM 868 NZ LYS A 55 -12.886 7.460 1.668 1.00 35.21 N ATOM 0 H LYS A 55 -10.032 2.403 -0.125 1.00 34.12 H new ATOM 0 HA LYS A 55 -12.397 1.000 0.229 1.00 21.01 H new ATOM 0 HB2 LYS A 55 -11.950 3.561 -1.360 1.00 35.13 H new ATOM 0 HB3 LYS A 55 -13.492 3.010 -0.737 1.00 35.13 H new ATOM 0 HG2 LYS A 55 -12.663 3.279 1.583 1.00 65.20 H new ATOM 0 HG3 LYS A 55 -11.105 3.802 0.974 1.00 65.20 H new ATOM 0 HD2 LYS A 55 -12.276 5.672 -0.269 1.00 71.43 H new ATOM 0 HD3 LYS A 55 -13.782 5.182 0.483 1.00 71.43 H new ATOM 0 HE2 LYS A 55 -12.815 5.627 2.729 1.00 11.12 H new ATOM 0 HE3 LYS A 55 -11.297 6.095 1.989 1.00 11.12 H new ATOM 0 HZ1 LYS A 55 -12.649 8.021 2.511 1.00 35.21 H new ATOM 0 HZ2 LYS A 55 -12.448 7.892 0.830 1.00 35.21 H new ATOM 0 HZ3 LYS A 55 -13.919 7.438 1.546 1.00 35.21 H new ATOM 882 N ARG A 56 -11.588 1.516 -2.954 1.00 44.31 N ATOM 883 CA ARG A 56 -11.856 1.171 -4.351 1.00 50.14 C ATOM 884 C ARG A 56 -11.620 -0.327 -4.647 1.00 41.13 C ATOM 885 O ARG A 56 -12.192 -0.883 -5.589 1.00 54.14 O ATOM 886 CB ARG A 56 -10.982 2.050 -5.251 1.00 15.15 C ATOM 887 CG ARG A 56 -11.518 2.208 -6.668 1.00 34.41 C ATOM 888 CD ARG A 56 -10.782 3.306 -7.429 1.00 64.44 C ATOM 889 NE ARG A 56 -10.715 4.555 -6.663 1.00 32.41 N ATOM 890 CZ ARG A 56 -11.536 5.562 -6.808 1.00 25.12 C ATOM 891 NH1 ARG A 56 -12.508 5.510 -7.661 1.00 62.40 N ATOM 892 NH2 ARG A 56 -11.382 6.622 -6.088 1.00 62.34 N ATOM 0 H ARG A 56 -10.852 2.213 -2.838 1.00 44.31 H new ATOM 0 HA ARG A 56 -12.910 1.357 -4.555 1.00 50.14 H new ATOM 0 HB2 ARG A 56 -10.887 3.036 -4.797 1.00 15.15 H new ATOM 0 HB3 ARG A 56 -9.980 1.623 -5.298 1.00 15.15 H new ATOM 0 HG2 ARG A 56 -11.417 1.264 -7.203 1.00 34.41 H new ATOM 0 HG3 ARG A 56 -12.582 2.441 -6.631 1.00 34.41 H new ATOM 0 HD2 ARG A 56 -9.772 2.970 -7.664 1.00 64.44 H new ATOM 0 HD3 ARG A 56 -11.286 3.489 -8.378 1.00 64.44 H new ATOM 0 HE ARG A 56 -9.975 4.644 -5.967 1.00 32.41 H new ATOM 0 HH11 ARG A 56 -12.642 4.675 -8.232 1.00 62.40 H new ATOM 0 HH12 ARG A 56 -13.140 6.304 -7.763 1.00 62.40 H new ATOM 0 HH21 ARG A 56 -10.622 6.672 -5.409 1.00 62.34 H new ATOM 0 HH22 ARG A 56 -12.020 7.410 -6.198 1.00 62.34 H new ATOM 906 N TYR A 57 -10.755 -0.969 -3.859 1.00 52.30 N ATOM 907 CA TYR A 57 -10.506 -2.412 -3.994 1.00 32.20 C ATOM 908 C TYR A 57 -11.651 -3.242 -3.384 1.00 0.25 C ATOM 909 O TYR A 57 -12.229 -4.107 -4.050 1.00 22.22 O ATOM 910 CB TYR A 57 -9.168 -2.785 -3.332 1.00 1.24 C ATOM 911 CG TYR A 57 -8.865 -4.277 -3.351 1.00 54.44 C ATOM 912 CD1 TYR A 57 -8.348 -4.894 -4.489 1.00 31.14 C ATOM 913 CD2 TYR A 57 -9.106 -5.069 -2.233 1.00 21.21 C ATOM 914 CE1 TYR A 57 -8.081 -6.253 -4.506 1.00 23.40 C ATOM 915 CE2 TYR A 57 -8.839 -6.423 -2.244 1.00 20.23 C ATOM 916 CZ TYR A 57 -8.330 -7.012 -3.380 1.00 42.31 C ATOM 917 OH TYR A 57 -8.077 -8.364 -3.389 1.00 61.14 O ATOM 0 H TYR A 57 -10.215 -0.517 -3.121 1.00 52.30 H new ATOM 0 HA TYR A 57 -10.456 -2.644 -5.058 1.00 32.20 H new ATOM 0 HB2 TYR A 57 -8.362 -2.254 -3.839 1.00 1.24 H new ATOM 0 HB3 TYR A 57 -9.176 -2.439 -2.298 1.00 1.24 H new ATOM 0 HD1 TYR A 57 -8.153 -4.303 -5.372 1.00 31.14 H new ATOM 0 HD2 TYR A 57 -9.510 -4.616 -1.340 1.00 21.21 H new ATOM 0 HE1 TYR A 57 -7.680 -6.716 -5.395 1.00 23.40 H new ATOM 0 HE2 TYR A 57 -9.029 -7.019 -1.364 1.00 20.23 H new ATOM 0 HH TYR A 57 -7.166 -8.524 -3.714 1.00 61.14 H new ATOM 927 N GLU A 58 -11.970 -2.983 -2.116 1.00 65.43 N ATOM 928 CA GLU A 58 -13.032 -3.723 -1.420 1.00 24.21 C ATOM 929 C GLU A 58 -14.427 -3.276 -1.895 1.00 51.13 C ATOM 930 O GLU A 58 -15.272 -4.108 -2.238 1.00 52.44 O ATOM 931 CB GLU A 58 -12.876 -3.549 0.097 1.00 14.12 C ATOM 932 CG GLU A 58 -11.557 -4.115 0.630 1.00 31.31 C ATOM 933 CD GLU A 58 -11.317 -3.815 2.099 1.00 22.45 C ATOM 934 OE1 GLU A 58 -11.820 -4.562 2.960 1.00 54.00 O ATOM 935 OE2 GLU A 58 -10.612 -2.831 2.403 1.00 62.31 O ATOM 0 H GLU A 58 -11.512 -2.270 -1.548 1.00 65.43 H new ATOM 0 HA GLU A 58 -12.937 -4.782 -1.661 1.00 24.21 H new ATOM 0 HB2 GLU A 58 -12.937 -2.489 0.344 1.00 14.12 H new ATOM 0 HB3 GLU A 58 -13.707 -4.042 0.601 1.00 14.12 H new ATOM 0 HG2 GLU A 58 -11.548 -5.195 0.482 1.00 31.31 H new ATOM 0 HG3 GLU A 58 -10.733 -3.707 0.045 1.00 31.31 H new ATOM 942 N ASP A 59 -14.653 -1.963 -1.909 1.00 63.24 N ATOM 943 CA ASP A 59 -15.821 -1.371 -2.568 1.00 64.12 C ATOM 944 C ASP A 59 -15.521 -1.192 -4.065 1.00 71.13 C ATOM 945 O ASP A 59 -14.867 -0.228 -4.465 1.00 44.54 O ATOM 946 CB ASP A 59 -16.169 -0.021 -1.934 1.00 21.35 C ATOM 947 CG ASP A 59 -16.671 -0.168 -0.511 1.00 13.41 C ATOM 948 OD1 ASP A 59 -17.859 -0.507 -0.332 1.00 51.14 O ATOM 949 OD2 ASP A 59 -15.887 0.045 0.436 1.00 73.42 O ATOM 0 H ASP A 59 -14.036 -1.281 -1.467 1.00 63.24 H new ATOM 0 HA ASP A 59 -16.676 -2.035 -2.445 1.00 64.12 H new ATOM 0 HB2 ASP A 59 -15.287 0.620 -1.942 1.00 21.35 H new ATOM 0 HB3 ASP A 59 -16.930 0.476 -2.536 1.00 21.35 H new