USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=15 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 150:sc= -0.202 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.224 K(o=-0.43,f=1.3) USER MOD Single : A 12 TYR OH : rot 180:sc= -0.44 USER MOD Single : A 15 THR OG1 : rot 24:sc= 0.474 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0.0319 (180deg=-0.279) USER MOD Single : A 20 LYS NZ :NH3+ -133:sc= -1.23 (180deg=-3.74!) USER MOD Single : A 23 GLN : amide:sc= -0.0579 X(o=-0.058,f=-0.058) 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= -2.22! X(o=-2.2!,f=-1.9) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ -171:sc=-0.00608 (180deg=-0.108) USER MOD Single : A 39 SER OG : rot 61:sc= 1.29 USER MOD Single : A 46 THR OG1 : rot -82:sc=-0.00141 USER MOD Single : A 48 GLN : amide:sc= -2.58! K(o=-2.6!,f=-0.082) USER MOD Single : A 51 MET CE :methyl 159:sc= -0.124 (180deg=-0.631) USER MOD Single : A 54 LYS NZ :NH3+ 150:sc= 1.56 (180deg=0.374!) USER MOD Single : A 55 LYS NZ :NH3+ 138:sc= -0.931 (180deg=-2.34!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.408 -8.186 -0.188 1.00 2.33 N ATOM 158 CA GLU A 10 -9.974 -7.251 0.855 1.00 72.34 C ATOM 159 C GLU A 10 -8.529 -6.778 0.631 1.00 73.23 C ATOM 160 O GLU A 10 -7.678 -7.537 0.159 1.00 3.11 O ATOM 161 CB GLU A 10 -10.107 -7.889 2.245 1.00 41.51 C ATOM 162 CG GLU A 10 -9.277 -9.158 2.437 1.00 42.22 C ATOM 163 CD GLU A 10 -9.287 -9.642 3.877 1.00 63.51 C ATOM 164 OE1 GLU A 10 -8.490 -9.121 4.687 1.00 63.13 O ATOM 165 OE2 GLU A 10 -10.098 -10.533 4.214 1.00 32.12 O ATOM 0 HA GLU A 10 -10.626 -6.379 0.798 1.00 72.34 H new ATOM 0 HB2 GLU A 10 -9.811 -7.158 2.997 1.00 41.51 H new ATOM 0 HB3 GLU A 10 -11.156 -8.124 2.425 1.00 41.51 H new ATOM 0 HG2 GLU A 10 -9.665 -9.944 1.789 1.00 42.22 H new ATOM 0 HG3 GLU A 10 -8.249 -8.968 2.127 1.00 42.22 H new ATOM 172 N ALA A 11 -8.268 -5.522 0.975 1.00 10.35 N ATOM 173 CA ALA A 11 -6.933 -4.930 0.838 1.00 14.34 C ATOM 174 C ALA A 11 -6.476 -4.266 2.142 1.00 51.12 C ATOM 175 O ALA A 11 -7.297 -3.809 2.939 1.00 72.12 O ATOM 176 CB ALA A 11 -6.923 -3.916 -0.301 1.00 64.21 C ATOM 0 H ALA A 11 -8.968 -4.885 1.355 1.00 10.35 H new ATOM 0 HA ALA A 11 -6.233 -5.733 0.610 1.00 14.34 H new ATOM 0 HB1 ALA A 11 -5.927 -3.483 -0.394 1.00 64.21 H new ATOM 0 HB2 ALA A 11 -7.191 -4.413 -1.233 1.00 64.21 H new ATOM 0 HB3 ALA A 11 -7.644 -3.126 -0.091 1.00 64.21 H new ATOM 182 N TYR A 12 -5.164 -4.205 2.350 1.00 41.32 N ATOM 183 CA TYR A 12 -4.595 -3.609 3.566 1.00 33.05 C ATOM 184 C TYR A 12 -3.304 -2.822 3.266 1.00 42.44 C ATOM 185 O TYR A 12 -2.740 -2.925 2.175 1.00 51.51 O ATOM 186 CB TYR A 12 -4.329 -4.699 4.614 1.00 52.54 C ATOM 187 CG TYR A 12 -3.521 -5.877 4.093 1.00 12.42 C ATOM 188 CD1 TYR A 12 -2.132 -5.880 4.153 1.00 23.05 C ATOM 189 CD2 TYR A 12 -4.156 -6.989 3.544 1.00 54.23 C ATOM 190 CE1 TYR A 12 -1.401 -6.954 3.683 1.00 44.21 C ATOM 191 CE2 TYR A 12 -3.430 -8.064 3.075 1.00 2.13 C ATOM 192 CZ TYR A 12 -2.054 -8.041 3.146 1.00 73.24 C ATOM 193 OH TYR A 12 -1.328 -9.114 2.682 1.00 12.42 O ATOM 0 H TYR A 12 -4.469 -4.561 1.693 1.00 41.32 H new ATOM 0 HA TYR A 12 -5.323 -2.902 3.963 1.00 33.05 H new ATOM 0 HB2 TYR A 12 -3.801 -4.255 5.458 1.00 52.54 H new ATOM 0 HB3 TYR A 12 -5.284 -5.066 4.992 1.00 52.54 H new ATOM 0 HD1 TYR A 12 -1.616 -5.029 4.574 1.00 23.05 H new ATOM 0 HD2 TYR A 12 -5.234 -7.010 3.485 1.00 54.23 H new ATOM 0 HE1 TYR A 12 -0.322 -6.941 3.736 1.00 44.21 H new ATOM 0 HE2 TYR A 12 -3.937 -8.919 2.654 1.00 2.13 H new ATOM 0 HH TYR A 12 -1.939 -9.797 2.336 1.00 12.42 H new ATOM 203 N ILE A 13 -2.833 -2.053 4.248 1.00 61.13 N ATOM 204 CA ILE A 13 -1.677 -1.162 4.059 1.00 43.52 C ATOM 205 C ILE A 13 -0.435 -1.656 4.824 1.00 63.12 C ATOM 206 O ILE A 13 -0.530 -2.084 5.975 1.00 14.03 O ATOM 207 CB ILE A 13 -2.013 0.278 4.530 1.00 35.02 C ATOM 208 CG1 ILE A 13 -3.278 0.790 3.823 1.00 21.40 C ATOM 209 CG2 ILE A 13 -0.836 1.219 4.276 1.00 1.31 C ATOM 210 CD1 ILE A 13 -3.738 2.155 4.294 1.00 51.31 C ATOM 0 H ILE A 13 -3.232 -2.026 5.186 1.00 61.13 H new ATOM 0 HA ILE A 13 -1.452 -1.164 2.992 1.00 43.52 H new ATOM 0 HB ILE A 13 -2.202 0.254 5.603 1.00 35.02 H new ATOM 0 HG12 ILE A 13 -3.090 0.831 2.750 1.00 21.40 H new ATOM 0 HG13 ILE A 13 -4.084 0.073 3.978 1.00 21.40 H new ATOM 0 HG21 ILE A 13 -1.093 2.223 4.614 1.00 1.31 H new ATOM 0 HG22 ILE A 13 0.038 0.865 4.823 1.00 1.31 H new ATOM 0 HG23 ILE A 13 -0.612 1.241 3.210 1.00 1.31 H new ATOM 0 HD11 ILE A 13 -4.635 2.445 3.747 1.00 51.31 H new ATOM 0 HD12 ILE A 13 -3.959 2.116 5.361 1.00 51.31 H new ATOM 0 HD13 ILE A 13 -2.951 2.887 4.113 1.00 51.31 H new ATOM 222 N VAL A 14 0.727 -1.599 4.171 1.00 32.55 N ATOM 223 CA VAL A 14 2.009 -1.952 4.807 1.00 11.41 C ATOM 224 C VAL A 14 3.033 -0.815 4.637 1.00 70.53 C ATOM 225 O VAL A 14 3.219 -0.294 3.537 1.00 12.13 O ATOM 226 CB VAL A 14 2.589 -3.265 4.216 1.00 23.54 C ATOM 227 CG1 VAL A 14 3.985 -3.562 4.773 1.00 52.40 C ATOM 228 CG2 VAL A 14 1.644 -4.439 4.480 1.00 44.01 C ATOM 0 H VAL A 14 0.812 -1.311 3.196 1.00 32.55 H new ATOM 0 HA VAL A 14 1.815 -2.104 5.869 1.00 11.41 H new ATOM 0 HB VAL A 14 2.683 -3.129 3.139 1.00 23.54 H new ATOM 0 HG11 VAL A 14 4.361 -4.488 4.338 1.00 52.40 H new ATOM 0 HG12 VAL A 14 4.659 -2.743 4.521 1.00 52.40 H new ATOM 0 HG13 VAL A 14 3.930 -3.666 5.857 1.00 52.40 H new ATOM 0 HG21 VAL A 14 2.069 -5.350 4.058 1.00 44.01 H new ATOM 0 HG22 VAL A 14 1.511 -4.565 5.555 1.00 44.01 H new ATOM 0 HG23 VAL A 14 0.678 -4.240 4.016 1.00 44.01 H new ATOM 238 N THR A 15 3.697 -0.430 5.726 1.00 35.31 N ATOM 239 CA THR A 15 4.657 0.687 5.693 1.00 63.40 C ATOM 240 C THR A 15 6.083 0.221 5.361 1.00 12.50 C ATOM 241 O THR A 15 6.648 -0.629 6.052 1.00 43.13 O ATOM 242 CB THR A 15 4.702 1.446 7.044 1.00 42.01 C ATOM 243 OG1 THR A 15 5.195 0.589 8.087 1.00 3.30 O ATOM 244 CG2 THR A 15 3.323 1.969 7.425 1.00 2.43 C ATOM 0 H THR A 15 3.593 -0.869 6.641 1.00 35.31 H new ATOM 0 HA THR A 15 4.302 1.352 4.905 1.00 63.40 H new ATOM 0 HB THR A 15 5.377 2.294 6.925 1.00 42.01 H new ATOM 0 HG1 THR A 15 5.743 -0.122 7.694 1.00 3.30 H new ATOM 0 HG21 THR A 15 3.384 2.497 8.377 1.00 2.43 H new ATOM 0 HG22 THR A 15 2.967 2.652 6.653 1.00 2.43 H new ATOM 0 HG23 THR A 15 2.630 1.133 7.518 1.00 2.43 H new ATOM 252 N ILE A 16 6.657 0.786 4.301 1.00 43.44 N ATOM 253 CA ILE A 16 8.062 0.546 3.946 1.00 54.41 C ATOM 254 C ILE A 16 8.834 1.873 3.878 1.00 22.31 C ATOM 255 O ILE A 16 8.249 2.949 4.005 1.00 32.10 O ATOM 256 CB ILE A 16 8.206 -0.177 2.580 1.00 62.30 C ATOM 257 CG1 ILE A 16 7.737 0.732 1.429 1.00 61.22 C ATOM 258 CG2 ILE A 16 7.426 -1.494 2.582 1.00 0.32 C ATOM 259 CD1 ILE A 16 8.034 0.181 0.050 1.00 72.40 C ATOM 0 H ILE A 16 6.170 1.418 3.666 1.00 43.44 H new ATOM 0 HA ILE A 16 8.475 -0.095 4.725 1.00 54.41 H new ATOM 0 HB ILE A 16 9.261 -0.405 2.424 1.00 62.30 H new ATOM 0 HG12 ILE A 16 6.663 0.893 1.521 1.00 61.22 H new ATOM 0 HG13 ILE A 16 8.215 1.706 1.531 1.00 61.22 H new ATOM 0 HG21 ILE A 16 7.540 -1.986 1.616 1.00 0.32 H new ATOM 0 HG22 ILE A 16 7.812 -2.144 3.367 1.00 0.32 H new ATOM 0 HG23 ILE A 16 6.371 -1.292 2.764 1.00 0.32 H new ATOM 0 HD11 ILE A 16 7.673 0.879 -0.706 1.00 72.40 H new ATOM 0 HD12 ILE A 16 9.110 0.046 -0.064 1.00 72.40 H new ATOM 0 HD13 ILE A 16 7.533 -0.779 -0.074 1.00 72.40 H new ATOM 271 N GLU A 17 10.144 1.800 3.661 1.00 23.13 N ATOM 272 CA GLU A 17 10.968 3.009 3.539 1.00 63.22 C ATOM 273 C GLU A 17 11.938 2.926 2.349 1.00 31.23 C ATOM 274 O GLU A 17 12.542 1.881 2.095 1.00 74.42 O ATOM 275 CB GLU A 17 11.748 3.252 4.840 1.00 64.54 C ATOM 276 CG GLU A 17 12.644 2.087 5.256 1.00 63.22 C ATOM 277 CD GLU A 17 13.378 2.348 6.560 1.00 23.01 C ATOM 278 OE1 GLU A 17 12.761 2.197 7.638 1.00 21.52 O ATOM 279 OE2 GLU A 17 14.574 2.712 6.514 1.00 23.01 O ATOM 0 H GLU A 17 10.659 0.925 3.566 1.00 23.13 H new ATOM 0 HA GLU A 17 10.295 3.847 3.357 1.00 63.22 H new ATOM 0 HB2 GLU A 17 12.362 4.145 4.722 1.00 64.54 H new ATOM 0 HB3 GLU A 17 11.040 3.457 5.643 1.00 64.54 H new ATOM 0 HG2 GLU A 17 12.038 1.187 5.359 1.00 63.22 H new ATOM 0 HG3 GLU A 17 13.371 1.893 4.467 1.00 63.22 H new ATOM 286 N LYS A 18 12.065 4.030 1.617 1.00 1.12 N ATOM 287 CA LYS A 18 13.035 4.138 0.520 1.00 23.32 C ATOM 288 C LYS A 18 13.961 5.350 0.744 1.00 35.32 C ATOM 289 O LYS A 18 13.787 6.104 1.701 1.00 13.30 O ATOM 290 CB LYS A 18 12.314 4.266 -0.839 1.00 14.31 C ATOM 291 CG LYS A 18 11.404 3.084 -1.195 1.00 55.22 C ATOM 292 CD LYS A 18 10.944 3.146 -2.658 1.00 10.53 C ATOM 293 CE LYS A 18 10.047 1.965 -3.047 1.00 40.21 C ATOM 294 NZ LYS A 18 8.649 2.123 -2.558 1.00 1.33 N ATOM 0 H LYS A 18 11.506 4.871 1.762 1.00 1.12 H new ATOM 0 HA LYS A 18 13.637 3.229 0.506 1.00 23.32 H new ATOM 0 HB2 LYS A 18 11.717 5.178 -0.834 1.00 14.31 H new ATOM 0 HB3 LYS A 18 13.063 4.380 -1.623 1.00 14.31 H new ATOM 0 HG2 LYS A 18 11.936 2.149 -1.019 1.00 55.22 H new ATOM 0 HG3 LYS A 18 10.534 3.084 -0.539 1.00 55.22 H new ATOM 0 HD2 LYS A 18 10.404 4.078 -2.825 1.00 10.53 H new ATOM 0 HD3 LYS A 18 11.818 3.163 -3.309 1.00 10.53 H new ATOM 0 HE2 LYS A 18 10.039 1.861 -4.132 1.00 40.21 H new ATOM 0 HE3 LYS A 18 10.468 1.045 -2.642 1.00 40.21 H new ATOM 0 HZ1 LYS A 18 8.111 1.256 -2.758 1.00 1.33 H new ATOM 0 HZ2 LYS A 18 8.657 2.297 -1.533 1.00 1.33 H new ATOM 0 HZ3 LYS A 18 8.201 2.927 -3.042 1.00 1.33 H new ATOM 308 N GLY A 19 14.939 5.539 -0.138 1.00 31.01 N ATOM 309 CA GLY A 19 15.868 6.665 -0.012 1.00 50.32 C ATOM 310 C GLY A 19 17.218 6.281 0.595 1.00 4.11 C ATOM 311 O GLY A 19 17.750 5.205 0.311 1.00 43.50 O ATOM 0 H GLY A 19 15.110 4.935 -0.942 1.00 31.01 H new ATOM 0 HA2 GLY A 19 16.033 7.101 -0.997 1.00 50.32 H new ATOM 0 HA3 GLY A 19 15.408 7.437 0.605 1.00 50.32 H new ATOM 315 N LYS A 20 17.775 7.169 1.421 1.00 72.04 N ATOM 316 CA LYS A 20 19.089 6.951 2.051 1.00 45.13 C ATOM 317 C LYS A 20 18.948 6.558 3.533 1.00 41.33 C ATOM 318 O LYS A 20 18.032 7.019 4.213 1.00 74.05 O ATOM 319 CB LYS A 20 19.940 8.227 1.931 1.00 13.41 C ATOM 320 CG LYS A 20 20.332 8.571 0.499 1.00 60.31 C ATOM 321 CD LYS A 20 21.023 9.936 0.379 1.00 24.22 C ATOM 322 CE LYS A 20 22.354 10.013 1.131 1.00 54.11 C ATOM 323 NZ LYS A 20 22.178 10.111 2.606 1.00 33.34 N ATOM 0 H LYS A 20 17.336 8.054 1.674 1.00 72.04 H new ATOM 0 HA LYS A 20 19.579 6.128 1.530 1.00 45.13 H new ATOM 0 HB2 LYS A 20 19.386 9.063 2.357 1.00 13.41 H new ATOM 0 HB3 LYS A 20 20.845 8.107 2.527 1.00 13.41 H new ATOM 0 HG2 LYS A 20 20.997 7.798 0.114 1.00 60.31 H new ATOM 0 HG3 LYS A 20 19.440 8.565 -0.128 1.00 60.31 H new ATOM 0 HD2 LYS A 20 21.196 10.156 -0.674 1.00 24.22 H new ATOM 0 HD3 LYS A 20 20.354 10.708 0.760 1.00 24.22 H new ATOM 0 HE2 LYS A 20 22.949 9.130 0.899 1.00 54.11 H new ATOM 0 HE3 LYS A 20 22.916 10.878 0.778 1.00 54.11 H new ATOM 0 HZ1 LYS A 20 22.787 10.867 2.979 1.00 33.34 H new ATOM 0 HZ2 LYS A 20 21.184 10.328 2.823 1.00 33.34 H new ATOM 0 HZ3 LYS A 20 22.439 9.206 3.048 1.00 33.34 H new ATOM 337 N PRO A 21 19.859 5.699 4.046 1.00 35.12 N ATOM 338 CA PRO A 21 19.856 5.274 5.461 1.00 23.14 C ATOM 339 C PRO A 21 19.658 6.443 6.440 1.00 35.14 C ATOM 340 O PRO A 21 20.398 7.429 6.409 1.00 5.03 O ATOM 341 CB PRO A 21 21.247 4.649 5.634 1.00 3.51 C ATOM 342 CG PRO A 21 21.586 4.115 4.283 1.00 33.20 C ATOM 343 CD PRO A 21 20.960 5.064 3.287 1.00 3.23 C ATOM 0 HA PRO A 21 19.031 4.596 5.681 1.00 23.14 H new ATOM 0 HB2 PRO A 21 21.977 5.389 5.963 1.00 3.51 H new ATOM 0 HB3 PRO A 21 21.236 3.857 6.383 1.00 3.51 H new ATOM 0 HG2 PRO A 21 22.666 4.062 4.145 1.00 33.20 H new ATOM 0 HG3 PRO A 21 21.198 3.104 4.155 1.00 33.20 H new ATOM 0 HD2 PRO A 21 21.679 5.803 2.932 1.00 3.23 H new ATOM 0 HD3 PRO A 21 20.588 4.535 2.410 1.00 3.23 H new ATOM 351 N GLY A 22 18.657 6.329 7.312 1.00 0.22 N ATOM 352 CA GLY A 22 18.325 7.422 8.218 1.00 44.34 C ATOM 353 C GLY A 22 17.356 8.418 7.590 1.00 33.42 C ATOM 354 O GLY A 22 16.208 8.543 8.029 1.00 62.40 O ATOM 0 H GLY A 22 18.070 5.501 7.408 1.00 0.22 H new ATOM 0 HA2 GLY A 22 17.886 7.016 9.129 1.00 44.34 H new ATOM 0 HA3 GLY A 22 19.239 7.941 8.509 1.00 44.34 H new ATOM 358 N GLN A 23 17.811 9.118 6.551 1.00 41.34 N ATOM 359 CA GLN A 23 16.966 10.075 5.827 1.00 2.33 C ATOM 360 C GLN A 23 16.100 9.351 4.780 1.00 41.25 C ATOM 361 O GLN A 23 16.303 9.494 3.570 1.00 22.11 O ATOM 362 CB GLN A 23 17.830 11.156 5.150 1.00 23.04 C ATOM 363 CG GLN A 23 18.735 11.931 6.109 1.00 74.33 C ATOM 364 CD GLN A 23 17.965 12.641 7.209 1.00 74.20 C ATOM 365 OE1 GLN A 23 17.542 13.782 7.059 1.00 71.34 O ATOM 366 NE2 GLN A 23 17.792 11.978 8.334 1.00 53.05 N ATOM 0 H GLN A 23 18.762 9.042 6.189 1.00 41.34 H new ATOM 0 HA GLN A 23 16.306 10.559 6.547 1.00 2.33 H new ATOM 0 HB2 GLN A 23 18.449 10.684 4.387 1.00 23.04 H new ATOM 0 HB3 GLN A 23 17.174 11.861 4.638 1.00 23.04 H new ATOM 0 HG2 GLN A 23 19.451 11.243 6.560 1.00 74.33 H new ATOM 0 HG3 GLN A 23 19.310 12.665 5.544 1.00 74.33 H new ATOM 0 HE21 GLN A 23 18.156 11.030 8.428 1.00 53.05 H new ATOM 0 HE22 GLN A 23 17.294 12.413 9.111 1.00 53.05 H new ATOM 375 N THR A 24 15.144 8.558 5.255 1.00 74.40 N ATOM 376 CA THR A 24 14.293 7.745 4.369 1.00 33.54 C ATOM 377 C THR A 24 12.890 8.340 4.204 1.00 11.33 C ATOM 378 O THR A 24 12.435 9.142 5.022 1.00 22.41 O ATOM 379 CB THR A 24 14.136 6.297 4.897 1.00 25.45 C ATOM 380 OG1 THR A 24 13.539 6.307 6.204 1.00 30.32 O ATOM 381 CG2 THR A 24 15.482 5.580 4.956 1.00 72.24 C ATOM 0 H THR A 24 14.933 8.456 6.248 1.00 74.40 H new ATOM 0 HA THR A 24 14.800 7.739 3.404 1.00 33.54 H new ATOM 0 HB THR A 24 13.489 5.759 4.204 1.00 25.45 H new ATOM 0 HG1 THR A 24 13.443 5.387 6.527 1.00 30.32 H new ATOM 0 HG21 THR A 24 15.338 4.566 5.330 1.00 72.24 H new ATOM 0 HG22 THR A 24 15.917 5.540 3.957 1.00 72.24 H new ATOM 0 HG23 THR A 24 16.154 6.121 5.623 1.00 72.24 H new ATOM 389 N VAL A 25 12.211 7.939 3.135 1.00 32.15 N ATOM 390 CA VAL A 25 10.815 8.321 2.899 1.00 2.55 C ATOM 391 C VAL A 25 9.895 7.103 3.076 1.00 41.22 C ATOM 392 O VAL A 25 10.122 6.053 2.469 1.00 75.21 O ATOM 393 CB VAL A 25 10.628 8.900 1.474 1.00 55.03 C ATOM 394 CG1 VAL A 25 9.168 9.275 1.214 1.00 35.11 C ATOM 395 CG2 VAL A 25 11.545 10.104 1.257 1.00 20.51 C ATOM 0 H VAL A 25 12.606 7.343 2.408 1.00 32.15 H new ATOM 0 HA VAL A 25 10.552 9.089 3.626 1.00 2.55 H new ATOM 0 HB VAL A 25 10.903 8.125 0.759 1.00 55.03 H new ATOM 0 HG11 VAL A 25 9.070 9.678 0.206 1.00 35.11 H new ATOM 0 HG12 VAL A 25 8.542 8.389 1.313 1.00 35.11 H new ATOM 0 HG13 VAL A 25 8.851 10.026 1.938 1.00 35.11 H new ATOM 0 HG21 VAL A 25 11.399 10.496 0.251 1.00 20.51 H new ATOM 0 HG22 VAL A 25 11.307 10.878 1.986 1.00 20.51 H new ATOM 0 HG23 VAL A 25 12.584 9.797 1.379 1.00 20.51 H new ATOM 405 N THR A 26 8.869 7.240 3.910 1.00 64.42 N ATOM 406 CA THR A 26 7.946 6.133 4.193 1.00 45.53 C ATOM 407 C THR A 26 6.908 5.960 3.077 1.00 22.33 C ATOM 408 O THR A 26 6.077 6.837 2.840 1.00 1.23 O ATOM 409 CB THR A 26 7.203 6.335 5.539 1.00 1.21 C ATOM 410 OG1 THR A 26 8.152 6.507 6.605 1.00 42.20 O ATOM 411 CG2 THR A 26 6.295 5.146 5.857 1.00 61.03 C ATOM 0 H THR A 26 8.651 8.105 4.405 1.00 64.42 H new ATOM 0 HA THR A 26 8.560 5.235 4.254 1.00 45.53 H new ATOM 0 HB THR A 26 6.585 7.228 5.447 1.00 1.21 H new ATOM 0 HG1 THR A 26 7.674 6.636 7.451 1.00 42.20 H new ATOM 0 HG21 THR A 26 5.789 5.319 6.807 1.00 61.03 H new ATOM 0 HG22 THR A 26 5.554 5.032 5.066 1.00 61.03 H new ATOM 0 HG23 THR A 26 6.895 4.238 5.925 1.00 61.03 H new ATOM 419 N TRP A 27 6.963 4.818 2.399 1.00 63.34 N ATOM 420 CA TRP A 27 6.001 4.494 1.340 1.00 41.02 C ATOM 421 C TRP A 27 4.949 3.496 1.841 1.00 54.11 C ATOM 422 O TRP A 27 5.280 2.481 2.452 1.00 60.44 O ATOM 423 CB TRP A 27 6.720 3.915 0.115 1.00 74.11 C ATOM 424 CG TRP A 27 7.519 4.927 -0.649 1.00 13.52 C ATOM 425 CD1 TRP A 27 8.771 5.378 -0.355 1.00 44.13 C ATOM 426 CD2 TRP A 27 7.111 5.618 -1.835 1.00 2.31 C ATOM 427 NE1 TRP A 27 9.173 6.297 -1.293 1.00 44.33 N ATOM 428 CE2 TRP A 27 8.170 6.464 -2.209 1.00 55.41 C ATOM 429 CE3 TRP A 27 5.952 5.599 -2.618 1.00 63.20 C ATOM 430 CZ2 TRP A 27 8.106 7.286 -3.332 1.00 45.30 C ATOM 431 CZ3 TRP A 27 5.890 6.416 -3.732 1.00 12.42 C ATOM 432 CH2 TRP A 27 6.962 7.248 -4.080 1.00 20.20 C ATOM 0 H TRP A 27 7.665 4.096 2.562 1.00 63.34 H new ATOM 0 HA TRP A 27 5.499 5.418 1.054 1.00 41.02 H new ATOM 0 HB2 TRP A 27 7.382 3.112 0.439 1.00 74.11 H new ATOM 0 HB3 TRP A 27 5.982 3.470 -0.552 1.00 74.11 H new ATOM 0 HD1 TRP A 27 9.361 5.059 0.492 1.00 44.13 H new ATOM 0 HE1 TRP A 27 10.073 6.777 -1.305 1.00 44.33 H new ATOM 0 HE3 TRP A 27 5.122 4.959 -2.358 1.00 63.20 H new ATOM 0 HZ2 TRP A 27 8.930 7.930 -3.602 1.00 45.30 H new ATOM 0 HZ3 TRP A 27 5.000 6.413 -4.344 1.00 12.42 H new ATOM 0 HH2 TRP A 27 6.883 7.873 -4.958 1.00 20.20 H new ATOM 443 N TYR A 28 3.684 3.790 1.574 1.00 73.01 N ATOM 444 CA TYR A 28 2.586 2.919 1.992 1.00 43.34 C ATOM 445 C TYR A 28 2.152 1.993 0.843 1.00 10.14 C ATOM 446 O TYR A 28 1.642 2.451 -0.186 1.00 11.42 O ATOM 447 CB TYR A 28 1.411 3.776 2.478 1.00 31.42 C ATOM 448 CG TYR A 28 1.775 4.676 3.649 1.00 34.44 C ATOM 449 CD1 TYR A 28 2.325 5.936 3.438 1.00 3.02 C ATOM 450 CD2 TYR A 28 1.586 4.256 4.961 1.00 31.00 C ATOM 451 CE1 TYR A 28 2.671 6.750 4.498 1.00 0.41 C ATOM 452 CE2 TYR A 28 1.931 5.065 6.027 1.00 53.34 C ATOM 453 CZ TYR A 28 2.475 6.311 5.790 1.00 51.03 C ATOM 454 OH TYR A 28 2.823 7.121 6.848 1.00 4.03 O ATOM 0 H TYR A 28 3.389 4.626 1.069 1.00 73.01 H new ATOM 0 HA TYR A 28 2.927 2.286 2.812 1.00 43.34 H new ATOM 0 HB2 TYR A 28 1.051 4.391 1.653 1.00 31.42 H new ATOM 0 HB3 TYR A 28 0.589 3.123 2.771 1.00 31.42 H new ATOM 0 HD1 TYR A 28 2.484 6.283 2.428 1.00 3.02 H new ATOM 0 HD2 TYR A 28 1.162 3.281 5.150 1.00 31.00 H new ATOM 0 HE1 TYR A 28 3.094 7.727 4.316 1.00 0.41 H new ATOM 0 HE2 TYR A 28 1.776 4.724 7.040 1.00 53.34 H new ATOM 0 HH TYR A 28 2.620 6.664 7.691 1.00 4.03 H new ATOM 464 N GLN A 29 2.362 0.691 1.028 1.00 13.41 N ATOM 465 CA GLN A 29 2.023 -0.310 0.009 1.00 24.44 C ATOM 466 C GLN A 29 0.638 -0.922 0.254 1.00 25.51 C ATOM 467 O GLN A 29 0.384 -1.515 1.305 1.00 60.13 O ATOM 468 CB GLN A 29 3.077 -1.432 -0.016 1.00 13.14 C ATOM 469 CG GLN A 29 4.456 -0.973 -0.467 1.00 25.12 C ATOM 470 CD GLN A 29 5.446 -2.118 -0.609 1.00 73.20 C ATOM 471 OE1 GLN A 29 5.388 -3.112 0.108 1.00 63.45 O ATOM 472 NE2 GLN A 29 6.363 -1.988 -1.546 1.00 63.02 N ATOM 0 H GLN A 29 2.768 0.299 1.878 1.00 13.41 H new ATOM 0 HA GLN A 29 2.009 0.202 -0.953 1.00 24.44 H new ATOM 0 HB2 GLN A 29 3.157 -1.864 0.981 1.00 13.14 H new ATOM 0 HB3 GLN A 29 2.734 -2.225 -0.680 1.00 13.14 H new ATOM 0 HG2 GLN A 29 4.366 -0.457 -1.423 1.00 25.12 H new ATOM 0 HG3 GLN A 29 4.845 -0.250 0.250 1.00 25.12 H new ATOM 0 HE21 GLN A 29 6.384 -1.149 -2.126 1.00 63.02 H new ATOM 0 HE22 GLN A 29 7.051 -2.726 -1.692 1.00 63.02 H new ATOM 481 N LEU A 30 -0.252 -0.776 -0.723 1.00 52.41 N ATOM 482 CA LEU A 30 -1.575 -1.396 -0.668 1.00 21.43 C ATOM 483 C LEU A 30 -1.512 -2.838 -1.186 1.00 61.23 C ATOM 484 O LEU A 30 -1.393 -3.074 -2.392 1.00 62.04 O ATOM 485 CB LEU A 30 -2.582 -0.586 -1.496 1.00 52.13 C ATOM 486 CG LEU A 30 -4.024 -1.116 -1.473 1.00 52.35 C ATOM 487 CD1 LEU A 30 -4.580 -1.095 -0.055 1.00 55.13 C ATOM 488 CD2 LEU A 30 -4.910 -0.308 -2.417 1.00 34.20 C ATOM 0 H LEU A 30 -0.081 -0.231 -1.568 1.00 52.41 H new ATOM 0 HA LEU A 30 -1.904 -1.409 0.371 1.00 21.43 H new ATOM 0 HB2 LEU A 30 -2.584 0.442 -1.133 1.00 52.13 H new ATOM 0 HB3 LEU A 30 -2.239 -0.558 -2.530 1.00 52.13 H new ATOM 0 HG LEU A 30 -4.016 -2.150 -1.819 1.00 52.35 H new ATOM 0 HD11 LEU A 30 -5.602 -1.474 -0.059 1.00 55.13 H new ATOM 0 HD12 LEU A 30 -3.963 -1.723 0.587 1.00 55.13 H new ATOM 0 HD13 LEU A 30 -4.574 -0.073 0.323 1.00 55.13 H new ATOM 0 HD21 LEU A 30 -5.927 -0.699 -2.386 1.00 34.20 H new ATOM 0 HD22 LEU A 30 -4.914 0.737 -2.107 1.00 34.20 H new ATOM 0 HD23 LEU A 30 -4.523 -0.384 -3.433 1.00 34.20 H new ATOM 500 N ARG A 31 -1.577 -3.797 -0.269 1.00 12.23 N ATOM 501 CA ARG A 31 -1.471 -5.217 -0.610 1.00 70.13 C ATOM 502 C ARG A 31 -2.811 -5.937 -0.388 1.00 15.43 C ATOM 503 O ARG A 31 -3.506 -5.680 0.592 1.00 25.11 O ATOM 504 CB ARG A 31 -0.383 -5.882 0.249 1.00 35.30 C ATOM 505 CG ARG A 31 0.952 -5.137 0.249 1.00 63.24 C ATOM 506 CD ARG A 31 1.948 -5.744 1.239 1.00 21.14 C ATOM 507 NE ARG A 31 2.597 -6.956 0.730 1.00 14.44 N ATOM 508 CZ ARG A 31 2.177 -8.174 0.941 1.00 22.23 C ATOM 509 NH1 ARG A 31 1.089 -8.396 1.597 1.00 21.34 N ATOM 510 NH2 ARG A 31 2.855 -9.174 0.483 1.00 23.54 N ATOM 0 H ARG A 31 -1.704 -3.617 0.727 1.00 12.23 H new ATOM 0 HA ARG A 31 -1.205 -5.295 -1.664 1.00 70.13 H new ATOM 0 HB2 ARG A 31 -0.743 -5.962 1.275 1.00 35.30 H new ATOM 0 HB3 ARG A 31 -0.220 -6.898 -0.111 1.00 35.30 H new ATOM 0 HG2 ARG A 31 1.379 -5.158 -0.754 1.00 63.24 H new ATOM 0 HG3 ARG A 31 0.783 -4.090 0.501 1.00 63.24 H new ATOM 0 HD2 ARG A 31 2.711 -5.003 1.478 1.00 21.14 H new ATOM 0 HD3 ARG A 31 1.430 -5.979 2.169 1.00 21.14 H new ATOM 0 HE ARG A 31 3.440 -6.839 0.169 1.00 14.44 H new ATOM 0 HH11 ARG A 31 0.543 -7.614 1.959 1.00 21.34 H new ATOM 0 HH12 ARG A 31 0.774 -9.353 1.753 1.00 21.34 H new ATOM 0 HH21 ARG A 31 3.715 -9.010 -0.041 1.00 23.54 H new ATOM 0 HH22 ARG A 31 2.531 -10.127 0.645 1.00 23.54 H new ATOM 524 N ALA A 32 -3.163 -6.840 -1.296 1.00 72.41 N ATOM 525 CA ALA A 32 -4.398 -7.622 -1.167 1.00 73.54 C ATOM 526 C ALA A 32 -4.096 -9.096 -0.853 1.00 72.45 C ATOM 527 O ALA A 32 -3.071 -9.636 -1.273 1.00 53.23 O ATOM 528 CB ALA A 32 -5.228 -7.504 -2.438 1.00 21.40 C ATOM 0 H ALA A 32 -2.615 -7.052 -2.130 1.00 72.41 H new ATOM 0 HA ALA A 32 -4.971 -7.217 -0.333 1.00 73.54 H new ATOM 0 HB1 ALA A 32 -6.142 -8.088 -2.331 1.00 21.40 H new ATOM 0 HB2 ALA A 32 -5.484 -6.458 -2.610 1.00 21.40 H new ATOM 0 HB3 ALA A 32 -4.653 -7.881 -3.284 1.00 21.40 H new ATOM 534 N ASP A 33 -5.002 -9.740 -0.118 1.00 14.41 N ATOM 535 CA ASP A 33 -4.805 -11.124 0.335 1.00 43.25 C ATOM 536 C ASP A 33 -5.059 -12.154 -0.789 1.00 74.33 C ATOM 537 O ASP A 33 -4.561 -13.280 -0.740 1.00 4.32 O ATOM 538 CB ASP A 33 -5.719 -11.399 1.541 1.00 4.12 C ATOM 539 CG ASP A 33 -5.470 -12.760 2.165 1.00 43.34 C ATOM 540 OD1 ASP A 33 -4.338 -13.004 2.633 1.00 11.24 O ATOM 541 OD2 ASP A 33 -6.397 -13.596 2.178 1.00 75.20 O ATOM 0 H ASP A 33 -5.885 -9.326 0.180 1.00 14.41 H new ATOM 0 HA ASP A 33 -3.761 -11.237 0.629 1.00 43.25 H new ATOM 0 HB2 ASP A 33 -5.565 -10.625 2.293 1.00 4.12 H new ATOM 0 HB3 ASP A 33 -6.760 -11.333 1.225 1.00 4.12 H new ATOM 546 N HIS A 34 -5.833 -11.766 -1.800 1.00 1.41 N ATOM 547 CA HIS A 34 -6.140 -12.657 -2.931 1.00 64.34 C ATOM 548 C HIS A 34 -5.840 -11.969 -4.278 1.00 33.25 C ATOM 549 O HIS A 34 -5.973 -10.750 -4.395 1.00 53.12 O ATOM 550 CB HIS A 34 -7.608 -13.104 -2.879 1.00 22.45 C ATOM 551 CG HIS A 34 -7.935 -13.947 -1.679 1.00 11.34 C ATOM 552 ND1 HIS A 34 -7.773 -15.317 -1.654 1.00 25.32 N ATOM 553 CD2 HIS A 34 -8.414 -13.609 -0.457 1.00 11.25 C ATOM 554 CE1 HIS A 34 -8.139 -15.782 -0.477 1.00 42.41 C ATOM 555 NE2 HIS A 34 -8.529 -14.769 0.265 1.00 33.03 N ATOM 0 H HIS A 34 -6.262 -10.843 -1.865 1.00 1.41 H new ATOM 0 HA HIS A 34 -5.501 -13.536 -2.848 1.00 64.34 H new ATOM 0 HB2 HIS A 34 -8.248 -12.222 -2.879 1.00 22.45 H new ATOM 0 HB3 HIS A 34 -7.841 -13.667 -3.783 1.00 22.45 H new ATOM 0 HD2 HIS A 34 -8.659 -12.614 -0.116 1.00 11.25 H new ATOM 0 HE1 HIS A 34 -8.122 -16.818 -0.173 1.00 42.41 H new ATOM 0 HE2 HIS A 34 -8.864 -14.836 1.226 1.00 33.03 H new ATOM 564 N PRO A 35 -5.430 -12.734 -5.324 1.00 20.44 N ATOM 565 CA PRO A 35 -5.252 -14.205 -5.262 1.00 21.33 C ATOM 566 C PRO A 35 -4.046 -14.638 -4.406 1.00 3.22 C ATOM 567 O PRO A 35 -4.130 -15.593 -3.633 1.00 62.12 O ATOM 568 CB PRO A 35 -5.048 -14.596 -6.734 1.00 73.41 C ATOM 569 CG PRO A 35 -4.480 -13.374 -7.375 1.00 21.45 C ATOM 570 CD PRO A 35 -5.116 -12.203 -6.669 1.00 0.33 C ATOM 0 HA PRO A 35 -6.103 -14.693 -4.787 1.00 21.33 H new ATOM 0 HB2 PRO A 35 -4.370 -15.444 -6.828 1.00 73.41 H new ATOM 0 HB3 PRO A 35 -5.989 -14.887 -7.201 1.00 73.41 H new ATOM 0 HG2 PRO A 35 -3.395 -13.348 -7.274 1.00 21.45 H new ATOM 0 HG3 PRO A 35 -4.701 -13.354 -8.442 1.00 21.45 H new ATOM 0 HD2 PRO A 35 -4.438 -11.351 -6.615 1.00 0.33 H new ATOM 0 HD3 PRO A 35 -6.014 -11.863 -7.185 1.00 0.33 H new ATOM 578 N LYS A 36 -2.927 -13.932 -4.551 1.00 73.52 N ATOM 579 CA LYS A 36 -1.741 -14.173 -3.719 1.00 64.13 C ATOM 580 C LYS A 36 -1.612 -13.081 -2.646 1.00 11.04 C ATOM 581 O LYS A 36 -1.943 -11.923 -2.895 1.00 42.31 O ATOM 582 CB LYS A 36 -0.470 -14.205 -4.589 1.00 72.10 C ATOM 583 CG LYS A 36 -0.421 -15.363 -5.588 1.00 32.42 C ATOM 584 CD LYS A 36 -0.359 -16.727 -4.892 1.00 44.34 C ATOM 585 CE LYS A 36 0.936 -16.914 -4.101 1.00 74.44 C ATOM 586 NZ LYS A 36 2.141 -16.919 -4.978 1.00 34.34 N ATOM 0 H LYS A 36 -2.812 -13.186 -5.237 1.00 73.52 H new ATOM 0 HA LYS A 36 -1.856 -15.140 -3.229 1.00 64.13 H new ATOM 0 HB2 LYS A 36 -0.394 -13.265 -5.136 1.00 72.10 H new ATOM 0 HB3 LYS A 36 0.401 -14.266 -3.937 1.00 72.10 H new ATOM 0 HG2 LYS A 36 -1.301 -15.324 -6.230 1.00 32.42 H new ATOM 0 HG3 LYS A 36 0.449 -15.247 -6.234 1.00 32.42 H new ATOM 0 HD2 LYS A 36 -1.211 -16.829 -4.220 1.00 44.34 H new ATOM 0 HD3 LYS A 36 -0.445 -17.518 -5.638 1.00 44.34 H new ATOM 0 HE2 LYS A 36 1.028 -16.115 -3.366 1.00 74.44 H new ATOM 0 HE3 LYS A 36 0.889 -17.852 -3.548 1.00 74.44 H new ATOM 0 HZ1 LYS A 36 2.974 -17.199 -4.422 1.00 34.34 H new ATOM 0 HZ2 LYS A 36 2.001 -17.595 -5.756 1.00 34.34 H new ATOM 0 HZ3 LYS A 36 2.290 -15.967 -5.369 1.00 34.34 H new ATOM 600 N PRO A 37 -1.112 -13.420 -1.441 1.00 74.13 N ATOM 601 CA PRO A 37 -0.955 -12.438 -0.346 1.00 32.52 C ATOM 602 C PRO A 37 0.033 -11.303 -0.687 1.00 21.53 C ATOM 603 O PRO A 37 0.185 -10.348 0.073 1.00 74.42 O ATOM 604 CB PRO A 37 -0.435 -13.289 0.826 1.00 30.12 C ATOM 605 CG PRO A 37 0.167 -14.498 0.187 1.00 4.21 C ATOM 606 CD PRO A 37 -0.666 -14.769 -1.036 1.00 41.11 C ATOM 0 HA PRO A 37 -1.891 -11.922 -0.132 1.00 32.52 H new ATOM 0 HB2 PRO A 37 0.304 -12.743 1.413 1.00 30.12 H new ATOM 0 HB3 PRO A 37 -1.243 -13.562 1.505 1.00 30.12 H new ATOM 0 HG2 PRO A 37 1.209 -14.322 -0.080 1.00 4.21 H new ATOM 0 HG3 PRO A 37 0.152 -15.349 0.868 1.00 4.21 H new ATOM 0 HD2 PRO A 37 -0.085 -15.254 -1.820 1.00 41.11 H new ATOM 0 HD3 PRO A 37 -1.509 -15.423 -0.813 1.00 41.11 H new ATOM 614 N ASP A 38 0.703 -11.419 -1.835 1.00 62.23 N ATOM 615 CA ASP A 38 1.654 -10.402 -2.302 1.00 10.13 C ATOM 616 C ASP A 38 1.067 -9.535 -3.430 1.00 41.03 C ATOM 617 O ASP A 38 1.804 -8.819 -4.118 1.00 50.52 O ATOM 618 CB ASP A 38 2.935 -11.081 -2.789 1.00 2.33 C ATOM 619 CG ASP A 38 3.684 -11.774 -1.667 1.00 63.14 C ATOM 620 OD1 ASP A 38 3.321 -12.917 -1.320 1.00 23.31 O ATOM 621 OD2 ASP A 38 4.638 -11.178 -1.122 1.00 33.04 O ATOM 0 H ASP A 38 0.605 -12.215 -2.466 1.00 62.23 H new ATOM 0 HA ASP A 38 1.874 -9.745 -1.461 1.00 10.13 H new ATOM 0 HB2 ASP A 38 2.686 -11.810 -3.560 1.00 2.33 H new ATOM 0 HB3 ASP A 38 3.584 -10.337 -3.251 1.00 2.33 H new ATOM 626 N SER A 39 -0.252 -9.592 -3.614 1.00 71.12 N ATOM 627 CA SER A 39 -0.919 -8.806 -4.664 1.00 71.23 C ATOM 628 C SER A 39 -0.805 -7.301 -4.384 1.00 30.42 C ATOM 629 O SER A 39 -1.670 -6.711 -3.734 1.00 51.43 O ATOM 630 CB SER A 39 -2.403 -9.196 -4.784 1.00 30.25 C ATOM 631 OG SER A 39 -2.555 -10.575 -5.081 1.00 2.02 O ATOM 0 H SER A 39 -0.881 -10.169 -3.056 1.00 71.12 H new ATOM 0 HA SER A 39 -0.416 -9.028 -5.605 1.00 71.23 H new ATOM 0 HB2 SER A 39 -2.918 -8.965 -3.852 1.00 30.25 H new ATOM 0 HB3 SER A 39 -2.875 -8.600 -5.565 1.00 30.25 H new ATOM 0 HG SER A 39 -2.170 -11.110 -4.356 1.00 2.02 H new ATOM 637 N LEU A 40 0.283 -6.689 -4.844 1.00 24.24 N ATOM 638 CA LEU A 40 0.488 -5.248 -4.678 1.00 33.43 C ATOM 639 C LEU A 40 -0.442 -4.448 -5.601 1.00 64.10 C ATOM 640 O LEU A 40 -0.209 -4.347 -6.809 1.00 12.20 O ATOM 641 CB LEU A 40 1.953 -4.880 -4.955 1.00 3.30 C ATOM 642 CG LEU A 40 2.307 -3.392 -4.784 1.00 21.14 C ATOM 643 CD1 LEU A 40 2.055 -2.938 -3.346 1.00 2.21 C ATOM 644 CD2 LEU A 40 3.755 -3.137 -5.193 1.00 40.45 C ATOM 0 H LEU A 40 1.038 -7.167 -5.335 1.00 24.24 H new ATOM 0 HA LEU A 40 0.248 -4.991 -3.646 1.00 33.43 H new ATOM 0 HB2 LEU A 40 2.588 -5.465 -4.290 1.00 3.30 H new ATOM 0 HB3 LEU A 40 2.198 -5.179 -5.974 1.00 3.30 H new ATOM 0 HG LEU A 40 1.661 -2.806 -5.438 1.00 21.14 H new ATOM 0 HD11 LEU A 40 2.312 -1.883 -3.247 1.00 2.21 H new ATOM 0 HD12 LEU A 40 1.003 -3.080 -3.099 1.00 2.21 H new ATOM 0 HD13 LEU A 40 2.670 -3.527 -2.666 1.00 2.21 H new ATOM 0 HD21 LEU A 40 3.988 -2.080 -5.066 1.00 40.45 H new ATOM 0 HD22 LEU A 40 4.420 -3.733 -4.568 1.00 40.45 H new ATOM 0 HD23 LEU A 40 3.892 -3.416 -6.238 1.00 40.45 H new ATOM 656 N ILE A 41 -1.504 -3.893 -5.026 1.00 54.22 N ATOM 657 CA ILE A 41 -2.475 -3.111 -5.793 1.00 20.31 C ATOM 658 C ILE A 41 -1.884 -1.757 -6.221 1.00 63.44 C ATOM 659 O ILE A 41 -2.050 -1.334 -7.366 1.00 4.05 O ATOM 660 CB ILE A 41 -3.773 -2.877 -4.980 1.00 33.14 C ATOM 661 CG1 ILE A 41 -4.331 -4.217 -4.465 1.00 52.32 C ATOM 662 CG2 ILE A 41 -4.818 -2.142 -5.820 1.00 34.31 C ATOM 663 CD1 ILE A 41 -4.608 -5.233 -5.557 1.00 32.54 C ATOM 0 H ILE A 41 -1.717 -3.969 -4.031 1.00 54.22 H new ATOM 0 HA ILE A 41 -2.718 -3.687 -6.686 1.00 20.31 H new ATOM 0 HB ILE A 41 -3.532 -2.250 -4.122 1.00 33.14 H new ATOM 0 HG12 ILE A 41 -3.622 -4.645 -3.756 1.00 52.32 H new ATOM 0 HG13 ILE A 41 -5.254 -4.027 -3.917 1.00 52.32 H new ATOM 0 HG21 ILE A 41 -5.720 -1.990 -5.227 1.00 34.31 H new ATOM 0 HG22 ILE A 41 -4.421 -1.176 -6.131 1.00 34.31 H new ATOM 0 HG23 ILE A 41 -5.059 -2.736 -6.702 1.00 34.31 H new ATOM 0 HD11 ILE A 41 -4.998 -6.148 -5.112 1.00 32.54 H new ATOM 0 HD12 ILE A 41 -5.341 -4.827 -6.254 1.00 32.54 H new ATOM 0 HD13 ILE A 41 -3.684 -5.455 -6.091 1.00 32.54 H new ATOM 675 N SER A 42 -1.183 -1.094 -5.299 1.00 70.11 N ATOM 676 CA SER A 42 -0.563 0.211 -5.583 1.00 53.22 C ATOM 677 C SER A 42 0.307 0.703 -4.416 1.00 34.40 C ATOM 678 O SER A 42 0.034 0.403 -3.254 1.00 3.51 O ATOM 679 CB SER A 42 -1.640 1.268 -5.882 1.00 25.11 C ATOM 680 OG SER A 42 -1.072 2.564 -6.003 1.00 74.05 O ATOM 0 H SER A 42 -1.028 -1.435 -4.350 1.00 70.11 H new ATOM 0 HA SER A 42 0.076 0.072 -6.455 1.00 53.22 H new ATOM 0 HB2 SER A 42 -2.160 1.009 -6.804 1.00 25.11 H new ATOM 0 HB3 SER A 42 -2.384 1.268 -5.085 1.00 25.11 H new ATOM 0 HG SER A 42 -1.608 3.099 -6.625 1.00 74.05 H new ATOM 686 N GLU A 43 1.353 1.463 -4.741 1.00 31.12 N ATOM 687 CA GLU A 43 2.189 2.130 -3.734 1.00 54.52 C ATOM 688 C GLU A 43 1.936 3.645 -3.742 1.00 44.43 C ATOM 689 O GLU A 43 1.884 4.272 -4.802 1.00 30.13 O ATOM 690 CB GLU A 43 3.683 1.864 -3.997 1.00 40.01 C ATOM 691 CG GLU A 43 4.110 0.413 -3.809 1.00 21.45 C ATOM 692 CD GLU A 43 5.609 0.214 -4.005 1.00 44.33 C ATOM 693 OE1 GLU A 43 6.393 0.599 -3.105 1.00 43.24 O ATOM 694 OE2 GLU A 43 6.014 -0.323 -5.055 1.00 34.12 O ATOM 0 H GLU A 43 1.646 1.635 -5.703 1.00 31.12 H new ATOM 0 HA GLU A 43 1.922 1.723 -2.759 1.00 54.52 H new ATOM 0 HB2 GLU A 43 3.919 2.170 -5.016 1.00 40.01 H new ATOM 0 HB3 GLU A 43 4.274 2.492 -3.330 1.00 40.01 H new ATOM 0 HG2 GLU A 43 3.831 0.082 -2.809 1.00 21.45 H new ATOM 0 HG3 GLU A 43 3.568 -0.216 -4.515 1.00 21.45 H new ATOM 701 N HIS A 44 1.775 4.233 -2.563 1.00 5.42 N ATOM 702 CA HIS A 44 1.569 5.681 -2.441 1.00 65.33 C ATOM 703 C HIS A 44 2.411 6.271 -1.297 1.00 73.33 C ATOM 704 O HIS A 44 2.615 5.624 -0.271 1.00 31.42 O ATOM 705 CB HIS A 44 0.082 5.997 -2.220 1.00 4.33 C ATOM 706 CG HIS A 44 -0.782 5.706 -3.412 1.00 75.23 C ATOM 707 ND1 HIS A 44 -1.829 4.811 -3.383 1.00 4.31 N ATOM 708 CD2 HIS A 44 -0.770 6.223 -4.666 1.00 63.34 C ATOM 709 CE1 HIS A 44 -2.419 4.785 -4.564 1.00 64.23 C ATOM 710 NE2 HIS A 44 -1.799 5.633 -5.357 1.00 73.31 N ATOM 0 H HIS A 44 1.782 3.734 -1.674 1.00 5.42 H new ATOM 0 HA HIS A 44 1.894 6.142 -3.374 1.00 65.33 H new ATOM 0 HB2 HIS A 44 -0.280 5.419 -1.370 1.00 4.33 H new ATOM 0 HB3 HIS A 44 -0.021 7.050 -1.956 1.00 4.33 H new ATOM 0 HD2 HIS A 44 -0.080 6.961 -5.049 1.00 63.34 H new ATOM 0 HE1 HIS A 44 -3.266 4.172 -4.833 1.00 64.23 H new ATOM 0 HE2 HIS A 44 -2.044 5.822 -6.329 1.00 73.31 H new ATOM 719 N PRO A 45 2.914 7.513 -1.462 1.00 31.24 N ATOM 720 CA PRO A 45 3.729 8.181 -0.430 1.00 31.55 C ATOM 721 C PRO A 45 2.896 8.661 0.771 1.00 32.25 C ATOM 722 O PRO A 45 3.439 8.980 1.830 1.00 50.24 O ATOM 723 CB PRO A 45 4.326 9.376 -1.187 1.00 14.21 C ATOM 724 CG PRO A 45 3.315 9.689 -2.239 1.00 24.24 C ATOM 725 CD PRO A 45 2.737 8.363 -2.661 1.00 12.20 C ATOM 0 HA PRO A 45 4.471 7.510 0.003 1.00 31.55 H new ATOM 0 HB2 PRO A 45 4.487 10.226 -0.524 1.00 14.21 H new ATOM 0 HB3 PRO A 45 5.292 9.126 -1.626 1.00 14.21 H new ATOM 0 HG2 PRO A 45 2.538 10.348 -1.851 1.00 24.24 H new ATOM 0 HG3 PRO A 45 3.776 10.201 -3.084 1.00 24.24 H new ATOM 0 HD2 PRO A 45 1.687 8.453 -2.938 1.00 12.20 H new ATOM 0 HD3 PRO A 45 3.261 7.953 -3.525 1.00 12.20 H new ATOM 733 N THR A 46 1.574 8.721 0.599 1.00 73.02 N ATOM 734 CA THR A 46 0.669 9.132 1.680 1.00 51.05 C ATOM 735 C THR A 46 -0.269 7.991 2.087 1.00 74.34 C ATOM 736 O THR A 46 -0.743 7.225 1.240 1.00 54.03 O ATOM 737 CB THR A 46 -0.203 10.347 1.279 1.00 5.13 C ATOM 738 OG1 THR A 46 -1.149 9.968 0.266 1.00 50.50 O ATOM 739 CG2 THR A 46 0.657 11.502 0.773 1.00 43.01 C ATOM 0 H THR A 46 1.104 8.491 -0.277 1.00 73.02 H new ATOM 0 HA THR A 46 1.311 9.407 2.517 1.00 51.05 H new ATOM 0 HB THR A 46 -0.738 10.681 2.168 1.00 5.13 H new ATOM 0 HG1 THR A 46 -0.715 9.990 -0.612 1.00 50.50 H new ATOM 0 HG21 THR A 46 0.016 12.340 0.499 1.00 43.01 H new ATOM 0 HG22 THR A 46 1.346 11.813 1.558 1.00 43.01 H new ATOM 0 HG23 THR A 46 1.224 11.178 -0.100 1.00 43.01 H new ATOM 747 N ALA A 47 -0.542 7.885 3.383 1.00 20.40 N ATOM 748 CA ALA A 47 -1.477 6.884 3.899 1.00 12.30 C ATOM 749 C ALA A 47 -2.896 7.140 3.374 1.00 0.22 C ATOM 750 O ALA A 47 -3.644 6.206 3.091 1.00 53.13 O ATOM 751 CB ALA A 47 -1.462 6.887 5.425 1.00 51.32 C ATOM 0 H ALA A 47 -0.129 8.481 4.100 1.00 20.40 H new ATOM 0 HA ALA A 47 -1.159 5.902 3.548 1.00 12.30 H new ATOM 0 HB1 ALA A 47 -2.161 6.138 5.797 1.00 51.32 H new ATOM 0 HB2 ALA A 47 -0.458 6.654 5.779 1.00 51.32 H new ATOM 0 HB3 ALA A 47 -1.756 7.871 5.790 1.00 51.32 H new ATOM 757 N GLN A 48 -3.250 8.416 3.229 1.00 53.12 N ATOM 758 CA GLN A 48 -4.567 8.809 2.715 1.00 1.22 C ATOM 759 C GLN A 48 -4.853 8.168 1.346 1.00 44.22 C ATOM 760 O GLN A 48 -5.917 7.582 1.140 1.00 31.14 O ATOM 761 CB GLN A 48 -4.663 10.343 2.615 1.00 21.22 C ATOM 762 CG GLN A 48 -6.051 10.860 2.212 1.00 64.52 C ATOM 763 CD GLN A 48 -6.102 11.480 0.817 1.00 11.40 C ATOM 764 OE1 GLN A 48 -6.898 12.378 0.560 1.00 54.32 O ATOM 765 NE2 GLN A 48 -5.275 11.006 -0.097 1.00 73.35 N ATOM 0 H GLN A 48 -2.642 9.201 3.461 1.00 53.12 H new ATOM 0 HA GLN A 48 -5.320 8.448 3.416 1.00 1.22 H new ATOM 0 HB2 GLN A 48 -4.391 10.777 3.577 1.00 21.22 H new ATOM 0 HB3 GLN A 48 -3.931 10.695 1.888 1.00 21.22 H new ATOM 0 HG2 GLN A 48 -6.762 10.035 2.258 1.00 64.52 H new ATOM 0 HG3 GLN A 48 -6.376 11.603 2.941 1.00 64.52 H new ATOM 0 HE21 GLN A 48 -4.623 10.259 0.143 1.00 73.35 H new ATOM 0 HE22 GLN A 48 -5.288 11.387 -1.043 1.00 73.35 H new ATOM 774 N GLU A 49 -3.900 8.277 0.414 1.00 73.53 N ATOM 775 CA GLU A 49 -4.046 7.657 -0.913 1.00 52.20 C ATOM 776 C GLU A 49 -4.147 6.132 -0.802 1.00 40.31 C ATOM 777 O GLU A 49 -4.899 5.495 -1.535 1.00 35.43 O ATOM 778 CB GLU A 49 -2.867 8.019 -1.826 1.00 11.11 C ATOM 779 CG GLU A 49 -2.809 9.482 -2.242 1.00 1.40 C ATOM 780 CD GLU A 49 -1.601 9.779 -3.117 1.00 44.10 C ATOM 781 OE1 GLU A 49 -0.475 9.831 -2.579 1.00 40.12 O ATOM 782 OE2 GLU A 49 -1.770 9.936 -4.345 1.00 32.10 O ATOM 0 H GLU A 49 -3.025 8.784 0.549 1.00 73.53 H new ATOM 0 HA GLU A 49 -4.967 8.045 -1.348 1.00 52.20 H new ATOM 0 HB2 GLU A 49 -1.938 7.764 -1.316 1.00 11.11 H new ATOM 0 HB3 GLU A 49 -2.917 7.402 -2.723 1.00 11.11 H new ATOM 0 HG2 GLU A 49 -3.720 9.742 -2.781 1.00 1.40 H new ATOM 0 HG3 GLU A 49 -2.775 10.111 -1.352 1.00 1.40 H new ATOM 789 N ALA A 50 -3.373 5.551 0.111 1.00 53.12 N ATOM 790 CA ALA A 50 -3.404 4.105 0.342 1.00 71.45 C ATOM 791 C ALA A 50 -4.783 3.652 0.853 1.00 72.32 C ATOM 792 O ALA A 50 -5.306 2.621 0.432 1.00 15.10 O ATOM 793 CB ALA A 50 -2.304 3.700 1.319 1.00 32.25 C ATOM 0 H ALA A 50 -2.716 6.057 0.704 1.00 53.12 H new ATOM 0 HA ALA A 50 -3.224 3.605 -0.610 1.00 71.45 H new ATOM 0 HB1 ALA A 50 -2.340 2.623 1.481 1.00 32.25 H new ATOM 0 HB2 ALA A 50 -1.333 3.973 0.907 1.00 32.25 H new ATOM 0 HB3 ALA A 50 -2.453 4.215 2.268 1.00 32.25 H new ATOM 799 N MET A 51 -5.370 4.445 1.751 1.00 64.22 N ATOM 800 CA MET A 51 -6.701 4.157 2.297 1.00 22.00 C ATOM 801 C MET A 51 -7.793 4.341 1.233 1.00 50.03 C ATOM 802 O MET A 51 -8.696 3.513 1.100 1.00 62.43 O ATOM 803 CB MET A 51 -6.994 5.067 3.499 1.00 55.22 C ATOM 804 CG MET A 51 -6.012 4.901 4.652 1.00 15.51 C ATOM 805 SD MET A 51 -6.447 5.902 6.087 1.00 3.33 S ATOM 806 CE MET A 51 -7.986 5.126 6.585 1.00 62.44 C ATOM 0 H MET A 51 -4.944 5.296 2.118 1.00 64.22 H new ATOM 0 HA MET A 51 -6.707 3.116 2.620 1.00 22.00 H new ATOM 0 HB2 MET A 51 -6.979 6.106 3.168 1.00 55.22 H new ATOM 0 HB3 MET A 51 -8.002 4.862 3.860 1.00 55.22 H new ATOM 0 HG2 MET A 51 -5.975 3.852 4.944 1.00 15.51 H new ATOM 0 HG3 MET A 51 -5.012 5.173 4.314 1.00 15.51 H new ATOM 0 HE1 MET A 51 -8.190 5.359 7.630 1.00 62.44 H new ATOM 0 HE2 MET A 51 -8.800 5.501 5.964 1.00 62.44 H new ATOM 0 HE3 MET A 51 -7.905 4.046 6.464 1.00 62.44 H new ATOM 816 N ASP A 52 -7.703 5.431 0.475 1.00 70.45 N ATOM 817 CA ASP A 52 -8.684 5.728 -0.573 1.00 2.34 C ATOM 818 C ASP A 52 -8.622 4.683 -1.704 1.00 65.22 C ATOM 819 O ASP A 52 -9.653 4.240 -2.216 1.00 2.24 O ATOM 820 CB ASP A 52 -8.445 7.135 -1.129 1.00 33.12 C ATOM 821 CG ASP A 52 -9.607 7.615 -1.977 1.00 10.21 C ATOM 822 OD1 ASP A 52 -9.686 7.239 -3.161 1.00 64.53 O ATOM 823 OD2 ASP A 52 -10.471 8.349 -1.453 1.00 62.45 O ATOM 0 H ASP A 52 -6.961 6.125 0.565 1.00 70.45 H new ATOM 0 HA ASP A 52 -9.680 5.684 -0.133 1.00 2.34 H new ATOM 0 HB2 ASP A 52 -8.287 7.829 -0.304 1.00 33.12 H new ATOM 0 HB3 ASP A 52 -7.534 7.139 -1.727 1.00 33.12 H new ATOM 828 N ALA A 53 -7.409 4.296 -2.088 1.00 45.11 N ATOM 829 CA ALA A 53 -7.215 3.234 -3.078 1.00 61.53 C ATOM 830 C ALA A 53 -7.719 1.889 -2.539 1.00 22.22 C ATOM 831 O ALA A 53 -8.277 1.075 -3.281 1.00 42.20 O ATOM 832 CB ALA A 53 -5.744 3.136 -3.474 1.00 21.44 C ATOM 0 H ALA A 53 -6.544 4.700 -1.730 1.00 45.11 H new ATOM 0 HA ALA A 53 -7.796 3.484 -3.966 1.00 61.53 H new ATOM 0 HB1 ALA A 53 -5.617 2.342 -4.210 1.00 21.44 H new ATOM 0 HB2 ALA A 53 -5.419 4.084 -3.903 1.00 21.44 H new ATOM 0 HB3 ALA A 53 -5.144 2.912 -2.592 1.00 21.44 H new ATOM 838 N LYS A 54 -7.520 1.669 -1.239 1.00 71.22 N ATOM 839 CA LYS A 54 -8.038 0.480 -0.556 1.00 23.32 C ATOM 840 C LYS A 54 -9.561 0.365 -0.712 1.00 24.31 C ATOM 841 O LYS A 54 -10.076 -0.692 -1.085 1.00 63.43 O ATOM 842 CB LYS A 54 -7.649 0.519 0.932 1.00 41.32 C ATOM 843 CG LYS A 54 -8.437 -0.446 1.819 1.00 11.23 C ATOM 844 CD LYS A 54 -7.861 -0.513 3.234 1.00 33.34 C ATOM 845 CE LYS A 54 -8.850 -1.113 4.229 1.00 63.43 C ATOM 846 NZ LYS A 54 -9.395 -2.420 3.780 1.00 33.35 N ATOM 0 H LYS A 54 -7.000 2.303 -0.633 1.00 71.22 H new ATOM 0 HA LYS A 54 -7.592 -0.401 -1.018 1.00 23.32 H new ATOM 0 HB2 LYS A 54 -6.587 0.291 1.023 1.00 41.32 H new ATOM 0 HB3 LYS A 54 -7.791 1.533 1.305 1.00 41.32 H new ATOM 0 HG2 LYS A 54 -9.479 -0.129 1.865 1.00 11.23 H new ATOM 0 HG3 LYS A 54 -8.426 -1.441 1.374 1.00 11.23 H new ATOM 0 HD2 LYS A 54 -6.949 -1.110 3.226 1.00 33.34 H new ATOM 0 HD3 LYS A 54 -7.583 0.489 3.560 1.00 33.34 H new ATOM 0 HE2 LYS A 54 -8.357 -1.242 5.192 1.00 63.43 H new ATOM 0 HE3 LYS A 54 -9.673 -0.415 4.383 1.00 63.43 H new ATOM 0 HZ1 LYS A 54 -9.620 -3.006 4.609 1.00 33.35 H new ATOM 0 HZ2 LYS A 54 -10.259 -2.263 3.222 1.00 33.35 H new ATOM 0 HZ3 LYS A 54 -8.688 -2.908 3.194 1.00 33.35 H new ATOM 860 N LYS A 55 -10.277 1.458 -0.441 1.00 43.53 N ATOM 861 CA LYS A 55 -11.739 1.455 -0.562 1.00 14.42 C ATOM 862 C LYS A 55 -12.168 1.163 -2.010 1.00 3.42 C ATOM 863 O LYS A 55 -13.059 0.349 -2.245 1.00 42.02 O ATOM 864 CB LYS A 55 -12.347 2.791 -0.071 1.00 34.42 C ATOM 865 CG LYS A 55 -12.477 3.874 -1.142 1.00 22.34 C ATOM 866 CD LYS A 55 -13.061 5.173 -0.584 1.00 22.25 C ATOM 867 CE LYS A 55 -13.465 6.141 -1.694 1.00 53.42 C ATOM 868 NZ LYS A 55 -12.321 6.519 -2.567 1.00 52.22 N ATOM 0 H LYS A 55 -9.876 2.346 -0.140 1.00 43.53 H new ATOM 0 HA LYS A 55 -12.122 0.659 0.076 1.00 14.42 H new ATOM 0 HB2 LYS A 55 -13.335 2.592 0.345 1.00 34.42 H new ATOM 0 HB3 LYS A 55 -11.731 3.177 0.741 1.00 34.42 H new ATOM 0 HG2 LYS A 55 -11.497 4.075 -1.574 1.00 22.34 H new ATOM 0 HG3 LYS A 55 -13.112 3.510 -1.949 1.00 22.34 H new ATOM 0 HD2 LYS A 55 -13.931 4.944 0.032 1.00 22.25 H new ATOM 0 HD3 LYS A 55 -12.327 5.651 0.065 1.00 22.25 H new ATOM 0 HE2 LYS A 55 -14.246 5.685 -2.302 1.00 53.42 H new ATOM 0 HE3 LYS A 55 -13.891 7.040 -1.250 1.00 53.42 H new ATOM 0 HZ1 LYS A 55 -12.629 6.523 -3.560 1.00 52.22 H new ATOM 0 HZ2 LYS A 55 -11.983 7.467 -2.305 1.00 52.22 H new ATOM 0 HZ3 LYS A 55 -11.550 5.831 -2.446 1.00 52.22 H new ATOM 882 N ARG A 56 -11.499 1.800 -2.979 1.00 31.15 N ATOM 883 CA ARG A 56 -11.842 1.626 -4.396 1.00 21.21 C ATOM 884 C ARG A 56 -11.581 0.186 -4.866 1.00 72.41 C ATOM 885 O ARG A 56 -12.314 -0.343 -5.701 1.00 30.31 O ATOM 886 CB ARG A 56 -11.066 2.614 -5.280 1.00 22.51 C ATOM 887 CG ARG A 56 -11.469 2.538 -6.751 1.00 44.31 C ATOM 888 CD ARG A 56 -10.711 3.536 -7.619 1.00 12.40 C ATOM 889 NE ARG A 56 -11.166 3.478 -9.004 1.00 15.00 N ATOM 890 CZ ARG A 56 -10.809 4.312 -9.941 1.00 71.42 C ATOM 891 NH1 ARG A 56 -9.958 5.259 -9.706 1.00 22.34 N ATOM 892 NH2 ARG A 56 -11.305 4.188 -11.127 1.00 54.12 N ATOM 0 H ARG A 56 -10.721 2.437 -2.809 1.00 31.15 H new ATOM 0 HA ARG A 56 -12.908 1.832 -4.494 1.00 21.21 H new ATOM 0 HB2 ARG A 56 -11.231 3.628 -4.915 1.00 22.51 H new ATOM 0 HB3 ARG A 56 -9.998 2.413 -5.190 1.00 22.51 H new ATOM 0 HG2 ARG A 56 -11.288 1.529 -7.122 1.00 44.31 H new ATOM 0 HG3 ARG A 56 -12.539 2.724 -6.841 1.00 44.31 H new ATOM 0 HD2 ARG A 56 -10.852 4.544 -7.228 1.00 12.40 H new ATOM 0 HD3 ARG A 56 -9.643 3.324 -7.575 1.00 12.40 H new ATOM 0 HE ARG A 56 -11.811 2.730 -9.258 1.00 15.00 H new ATOM 0 HH11 ARG A 56 -9.554 5.362 -8.775 1.00 22.34 H new ATOM 0 HH12 ARG A 56 -9.691 5.902 -10.452 1.00 22.34 H new ATOM 0 HH21 ARG A 56 -11.971 3.442 -11.326 1.00 54.12 H new ATOM 0 HH22 ARG A 56 -11.031 4.836 -11.865 1.00 54.12 H new ATOM 906 N TYR A 57 -10.529 -0.438 -4.338 1.00 71.03 N ATOM 907 CA TYR A 57 -10.250 -1.845 -4.635 1.00 51.34 C ATOM 908 C TYR A 57 -11.368 -2.748 -4.103 1.00 62.23 C ATOM 909 O TYR A 57 -11.857 -3.628 -4.808 1.00 73.32 O ATOM 910 CB TYR A 57 -8.903 -2.284 -4.038 1.00 33.22 C ATOM 911 CG TYR A 57 -8.684 -3.791 -4.102 1.00 41.52 C ATOM 912 CD1 TYR A 57 -8.263 -4.409 -5.274 1.00 44.51 C ATOM 913 CD2 TYR A 57 -8.929 -4.594 -2.991 1.00 11.43 C ATOM 914 CE1 TYR A 57 -8.088 -5.780 -5.336 1.00 21.30 C ATOM 915 CE2 TYR A 57 -8.751 -5.963 -3.044 1.00 14.51 C ATOM 916 CZ TYR A 57 -8.335 -6.552 -4.219 1.00 31.15 C ATOM 917 OH TYR A 57 -8.168 -7.920 -4.276 1.00 43.52 O ATOM 0 H TYR A 57 -9.860 0.003 -3.707 1.00 71.03 H new ATOM 0 HA TYR A 57 -10.199 -1.944 -5.719 1.00 51.34 H new ATOM 0 HB2 TYR A 57 -8.095 -1.782 -4.571 1.00 33.22 H new ATOM 0 HB3 TYR A 57 -8.849 -1.959 -2.999 1.00 33.22 H new ATOM 0 HD1 TYR A 57 -8.069 -3.809 -6.151 1.00 44.51 H new ATOM 0 HD2 TYR A 57 -9.264 -4.138 -2.071 1.00 11.43 H new ATOM 0 HE1 TYR A 57 -7.760 -6.244 -6.254 1.00 21.30 H new ATOM 0 HE2 TYR A 57 -8.937 -6.569 -2.169 1.00 14.51 H new ATOM 0 HH TYR A 57 -8.383 -8.312 -3.404 1.00 43.52 H new ATOM 927 N GLU A 58 -11.759 -2.526 -2.852 1.00 20.53 N ATOM 928 CA GLU A 58 -12.786 -3.344 -2.208 1.00 43.23 C ATOM 929 C GLU A 58 -14.189 -3.048 -2.783 1.00 24.40 C ATOM 930 O GLU A 58 -15.095 -3.884 -2.697 1.00 50.31 O ATOM 931 CB GLU A 58 -12.719 -3.148 -0.683 1.00 3.22 C ATOM 932 CG GLU A 58 -11.342 -3.515 -0.110 1.00 31.34 C ATOM 933 CD GLU A 58 -11.210 -3.322 1.394 1.00 50.22 C ATOM 934 OE1 GLU A 58 -11.436 -2.198 1.886 1.00 0.45 O ATOM 935 OE2 GLU A 58 -10.841 -4.289 2.099 1.00 14.22 O ATOM 0 H GLU A 58 -11.381 -1.785 -2.261 1.00 20.53 H new ATOM 0 HA GLU A 58 -12.592 -4.395 -2.421 1.00 43.23 H new ATOM 0 HB2 GLU A 58 -12.946 -2.110 -0.442 1.00 3.22 H new ATOM 0 HB3 GLU A 58 -13.484 -3.761 -0.206 1.00 3.22 H new ATOM 0 HG2 GLU A 58 -11.129 -4.557 -0.349 1.00 31.34 H new ATOM 0 HG3 GLU A 58 -10.583 -2.912 -0.609 1.00 31.34 H new ATOM 942 N ASP A 59 -14.358 -1.869 -3.394 1.00 30.24 N ATOM 943 CA ASP A 59 -15.550 -1.582 -4.207 1.00 2.22 C ATOM 944 C ASP A 59 -15.590 -2.502 -5.445 1.00 71.33 C ATOM 945 O ASP A 59 -14.546 -2.887 -5.973 1.00 20.12 O ATOM 946 CB ASP A 59 -15.556 -0.112 -4.672 1.00 13.41 C ATOM 947 CG ASP A 59 -16.054 0.851 -3.609 1.00 63.02 C ATOM 948 OD1 ASP A 59 -17.257 0.799 -3.273 1.00 55.04 O ATOM 949 OD2 ASP A 59 -15.266 1.690 -3.129 1.00 10.13 O ATOM 0 H ASP A 59 -13.689 -1.101 -3.342 1.00 30.24 H new ATOM 0 HA ASP A 59 -16.428 -1.764 -3.587 1.00 2.22 H new ATOM 0 HB2 ASP A 59 -14.546 0.173 -4.966 1.00 13.41 H new ATOM 0 HB3 ASP A 59 -16.184 -0.021 -5.558 1.00 13.41 H new