USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 25 TYR OH : rot -52:sc= 0.979 USER MOD Set 1.2: A 45 TYR OH : rot 148:sc= 1.22 USER MOD Single : A 8 THR OG1 : rot 36:sc= 0.203 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 1.24 (180deg=1.11) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 81:sc= 1.24 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 170:sc=-0.00641 (180deg=-0.151) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -92:sc= 0.061 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.436 K(o=-0.44,f=-1.1) USER MOD Single : A 57 LYS NZ :NH3+ 167:sc= 1.34 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 6.453 -2.577 -6.931 1.00 0.00 N ATOM 107 CA THR A 8 5.670 -3.755 -6.828 1.00 0.00 C ATOM 108 C THR A 8 6.366 -4.719 -5.865 1.00 0.00 C ATOM 109 O THR A 8 7.555 -5.020 -6.014 1.00 0.00 O ATOM 110 CB THR A 8 5.538 -4.379 -8.217 1.00 0.00 C ATOM 111 OG1 THR A 8 4.996 -3.384 -9.112 1.00 0.00 O ATOM 112 CG2 THR A 8 4.627 -5.596 -8.193 1.00 0.00 C ATOM 0 HA THR A 8 4.674 -3.530 -6.447 1.00 0.00 H new ATOM 0 HB THR A 8 6.521 -4.708 -8.554 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.344 -2.501 -8.868 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.554 -6.016 -9.196 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.037 -6.344 -7.515 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.635 -5.301 -7.850 1.00 0.00 H new ATOM 120 N GLY A 9 5.655 -5.122 -4.848 1.00 0.00 N ATOM 121 CA GLY A 9 6.214 -6.000 -3.860 1.00 0.00 C ATOM 122 C GLY A 9 6.670 -5.247 -2.635 1.00 0.00 C ATOM 123 O GLY A 9 6.961 -5.846 -1.617 1.00 0.00 O ATOM 0 H GLY A 9 4.685 -4.855 -4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.471 -6.744 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.058 -6.540 -4.290 1.00 0.00 H new ATOM 127 N THR A 10 6.724 -3.933 -2.731 1.00 0.00 N ATOM 128 CA THR A 10 7.127 -3.108 -1.612 1.00 0.00 C ATOM 129 C THR A 10 5.975 -2.984 -0.625 1.00 0.00 C ATOM 130 O THR A 10 4.827 -2.721 -1.022 1.00 0.00 O ATOM 131 CB THR A 10 7.550 -1.713 -2.096 1.00 0.00 C ATOM 132 OG1 THR A 10 8.653 -1.833 -3.017 1.00 0.00 O ATOM 133 CG2 THR A 10 7.940 -0.796 -0.941 1.00 0.00 C ATOM 0 H THR A 10 6.492 -3.413 -3.577 1.00 0.00 H new ATOM 0 HA THR A 10 7.978 -3.578 -1.119 1.00 0.00 H new ATOM 0 HB THR A 10 6.692 -1.263 -2.595 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.920 -0.942 -3.326 1.00 0.00 H new ATOM 0 HG21 THR A 10 8.231 0.179 -1.333 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.091 -0.677 -0.268 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.777 -1.233 -0.396 1.00 0.00 H new ATOM 141 N LYS A 11 6.269 -3.207 0.628 1.00 0.00 N ATOM 142 CA LYS A 11 5.278 -3.121 1.670 1.00 0.00 C ATOM 143 C LYS A 11 5.141 -1.693 2.169 1.00 0.00 C ATOM 144 O LYS A 11 6.070 -1.109 2.719 1.00 0.00 O ATOM 145 CB LYS A 11 5.567 -4.101 2.830 1.00 0.00 C ATOM 146 CG LYS A 11 6.916 -3.907 3.533 1.00 0.00 C ATOM 147 CD LYS A 11 7.102 -4.883 4.689 1.00 0.00 C ATOM 148 CE LYS A 11 6.067 -4.676 5.795 1.00 0.00 C ATOM 149 NZ LYS A 11 6.185 -3.353 6.453 1.00 0.00 N ATOM 0 H LYS A 11 7.203 -3.454 0.957 1.00 0.00 H new ATOM 0 HA LYS A 11 4.324 -3.421 1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.773 -4.005 3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.521 -5.119 2.443 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.723 -4.040 2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.987 -2.885 3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.031 -5.904 4.314 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.103 -4.765 5.104 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.067 -4.779 5.374 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.180 -5.460 6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.482 -3.281 7.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.140 -3.247 6.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.016 -2.601 5.754 1.00 0.00 H new ATOM 163 N VAL A 12 4.007 -1.136 1.943 1.00 0.00 N ATOM 164 CA VAL A 12 3.711 0.201 2.367 1.00 0.00 C ATOM 165 C VAL A 12 2.714 0.144 3.494 1.00 0.00 C ATOM 166 O VAL A 12 2.322 -0.950 3.933 1.00 0.00 O ATOM 167 CB VAL A 12 3.113 1.033 1.219 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.097 1.129 0.078 1.00 0.00 C ATOM 169 CG2 VAL A 12 1.786 0.431 0.745 1.00 0.00 C ATOM 0 H VAL A 12 3.241 -1.596 1.451 1.00 0.00 H new ATOM 0 HA VAL A 12 4.639 0.673 2.689 1.00 0.00 H new ATOM 0 HB VAL A 12 2.911 2.039 1.588 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.663 1.720 -0.728 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.012 1.608 0.426 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.327 0.129 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.382 1.036 -0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.954 -0.586 0.391 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.077 0.415 1.573 1.00 0.00 H new ATOM 179 N LYS A 13 2.326 1.268 3.991 1.00 0.00 N ATOM 180 CA LYS A 13 1.300 1.287 4.964 1.00 0.00 C ATOM 181 C LYS A 13 0.145 2.041 4.381 1.00 0.00 C ATOM 182 O LYS A 13 0.341 3.023 3.689 1.00 0.00 O ATOM 183 CB LYS A 13 1.759 1.930 6.244 1.00 0.00 C ATOM 184 CG LYS A 13 0.914 1.529 7.436 1.00 0.00 C ATOM 185 CD LYS A 13 1.381 2.172 8.722 1.00 0.00 C ATOM 186 CE LYS A 13 2.890 2.136 8.859 1.00 0.00 C ATOM 187 NZ LYS A 13 3.342 2.566 10.197 1.00 0.00 N ATOM 0 H LYS A 13 2.705 2.181 3.738 1.00 0.00 H new ATOM 0 HA LYS A 13 1.012 0.266 5.216 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.797 1.656 6.431 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.731 3.014 6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.124 1.807 7.251 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.939 0.445 7.546 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.038 3.206 8.756 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.928 1.658 9.570 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.246 1.124 8.666 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.337 2.781 8.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.380 2.525 10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.026 3.541 10.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.938 1.936 10.919 1.00 0.00 H new ATOM 201 N VAL A 14 -1.019 1.585 4.628 1.00 0.00 N ATOM 202 CA VAL A 14 -2.190 2.167 4.086 1.00 0.00 C ATOM 203 C VAL A 14 -3.078 2.702 5.200 1.00 0.00 C ATOM 204 O VAL A 14 -3.350 2.010 6.193 1.00 0.00 O ATOM 205 CB VAL A 14 -2.965 1.133 3.211 1.00 0.00 C ATOM 206 CG1 VAL A 14 -4.266 1.705 2.709 1.00 0.00 C ATOM 207 CG2 VAL A 14 -2.107 0.674 2.030 1.00 0.00 C ATOM 0 H VAL A 14 -1.194 0.778 5.226 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.898 3.000 3.447 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.190 0.273 3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.781 0.960 2.103 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.893 1.980 3.557 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.065 2.589 2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.666 -0.047 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.848 1.534 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.195 0.207 2.402 1.00 0.00 H new ATOM 217 N LYS A 15 -3.508 3.918 5.023 1.00 0.00 N ATOM 218 CA LYS A 15 -4.416 4.586 5.921 1.00 0.00 C ATOM 219 C LYS A 15 -5.764 4.633 5.204 1.00 0.00 C ATOM 220 O LYS A 15 -5.960 5.396 4.247 1.00 0.00 O ATOM 221 CB LYS A 15 -3.917 6.016 6.165 1.00 0.00 C ATOM 222 CG LYS A 15 -4.701 6.826 7.184 1.00 0.00 C ATOM 223 CD LYS A 15 -4.418 8.316 6.998 1.00 0.00 C ATOM 224 CE LYS A 15 -5.120 9.180 8.037 1.00 0.00 C ATOM 225 NZ LYS A 15 -4.454 9.131 9.355 1.00 0.00 N ATOM 0 H LYS A 15 -3.230 4.492 4.227 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.491 4.073 6.880 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.878 5.967 6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.930 6.552 5.216 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.768 6.633 7.071 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.427 6.519 8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.343 8.488 7.055 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.737 8.621 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.150 10.212 7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.153 8.849 8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.969 9.735 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.447 8.151 9.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.476 9.472 9.263 1.00 0.00 H new ATOM 239 N TYR A 16 -6.663 3.798 5.630 1.00 0.00 N ATOM 240 CA TYR A 16 -7.926 3.632 4.961 1.00 0.00 C ATOM 241 C TYR A 16 -9.030 4.235 5.809 1.00 0.00 C ATOM 242 O TYR A 16 -9.392 3.688 6.849 1.00 0.00 O ATOM 243 CB TYR A 16 -8.151 2.139 4.776 1.00 0.00 C ATOM 244 CG TYR A 16 -9.207 1.738 3.782 1.00 0.00 C ATOM 245 CD1 TYR A 16 -8.867 1.547 2.457 1.00 0.00 C ATOM 246 CD2 TYR A 16 -10.513 1.479 4.167 1.00 0.00 C ATOM 247 CE1 TYR A 16 -9.787 1.127 1.537 1.00 0.00 C ATOM 248 CE2 TYR A 16 -11.442 1.037 3.250 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.070 0.867 1.932 1.00 0.00 C ATOM 250 OH TYR A 16 -11.975 0.377 1.014 1.00 0.00 O ATOM 0 H TYR A 16 -6.545 3.209 6.454 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.928 4.134 3.994 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.207 1.687 4.472 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.413 1.711 5.744 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.851 1.734 2.141 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.806 1.625 5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.502 1.001 0.503 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.454 0.825 3.561 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.847 -0.589 0.913 1.00 0.00 H new ATOM 351 N LYS A 23 -9.241 1.990 9.332 1.00 0.00 N ATOM 352 CA LYS A 23 -8.173 1.218 9.926 1.00 0.00 C ATOM 353 C LYS A 23 -6.901 1.458 9.155 1.00 0.00 C ATOM 354 O LYS A 23 -6.943 1.883 7.988 1.00 0.00 O ATOM 355 CB LYS A 23 -8.473 -0.314 10.036 1.00 0.00 C ATOM 356 CG LYS A 23 -8.765 -1.052 8.744 1.00 0.00 C ATOM 357 CD LYS A 23 -10.178 -0.817 8.272 1.00 0.00 C ATOM 358 CE LYS A 23 -10.442 -1.567 7.007 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.835 -1.416 6.543 1.00 0.00 N ATOM 0 HA LYS A 23 -8.069 1.563 10.955 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.619 -0.793 10.514 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.326 -0.445 10.702 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.066 -0.727 7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.604 -2.120 8.891 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.882 -1.133 9.042 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.340 0.249 8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.763 -1.214 6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.227 -2.624 7.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.968 -1.954 5.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.484 -1.776 7.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.035 -0.411 6.367 1.00 0.00 H new ATOM 373 N ILE A 24 -5.790 1.238 9.801 1.00 0.00 N ATOM 374 CA ILE A 24 -4.501 1.400 9.191 1.00 0.00 C ATOM 375 C ILE A 24 -3.845 0.024 9.116 1.00 0.00 C ATOM 376 O ILE A 24 -3.753 -0.689 10.116 1.00 0.00 O ATOM 377 CB ILE A 24 -3.562 2.419 9.971 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.073 3.895 9.923 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.135 2.363 9.444 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.348 4.184 10.703 1.00 0.00 C ATOM 0 H ILE A 24 -5.754 0.938 10.775 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.641 1.828 8.198 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.586 2.099 11.013 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.284 4.545 10.301 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.238 4.168 8.881 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.515 3.070 9.996 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.739 1.356 9.573 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.128 2.623 8.385 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.608 5.237 10.598 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.160 3.570 10.314 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -5.191 3.952 11.756 1.00 0.00 H new ATOM 392 N TYR A 25 -3.418 -0.348 7.956 1.00 0.00 N ATOM 393 CA TYR A 25 -2.822 -1.649 7.731 1.00 0.00 C ATOM 394 C TYR A 25 -1.697 -1.565 6.751 1.00 0.00 C ATOM 395 O TYR A 25 -1.533 -0.561 6.089 1.00 0.00 O ATOM 396 CB TYR A 25 -3.856 -2.739 7.331 1.00 0.00 C ATOM 397 CG TYR A 25 -4.984 -2.315 6.421 1.00 0.00 C ATOM 398 CD1 TYR A 25 -4.803 -1.407 5.388 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.244 -2.845 6.609 1.00 0.00 C ATOM 400 CE1 TYR A 25 -5.849 -1.044 4.575 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.288 -2.493 5.799 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.090 -1.595 4.788 1.00 0.00 C ATOM 403 OH TYR A 25 -8.133 -1.261 3.976 1.00 0.00 O ATOM 0 H TYR A 25 -3.467 0.237 7.122 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.413 -1.969 8.689 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.318 -3.554 6.846 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.292 -3.143 8.244 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.826 -0.979 5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.409 -3.550 7.410 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.698 -0.333 3.776 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.266 -2.923 5.958 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.212 -0.285 3.930 1.00 0.00 H new ATOM 413 N GLU A 26 -0.912 -2.590 6.683 1.00 0.00 N ATOM 414 CA GLU A 26 0.221 -2.615 5.805 1.00 0.00 C ATOM 415 C GLU A 26 -0.042 -3.572 4.661 1.00 0.00 C ATOM 416 O GLU A 26 -0.599 -4.660 4.865 1.00 0.00 O ATOM 417 CB GLU A 26 1.462 -3.011 6.585 1.00 0.00 C ATOM 418 CG GLU A 26 1.837 -2.032 7.670 1.00 0.00 C ATOM 419 CD GLU A 26 2.953 -2.542 8.519 1.00 0.00 C ATOM 420 OE1 GLU A 26 4.108 -2.582 8.043 1.00 0.00 O ATOM 421 OE2 GLU A 26 2.701 -2.906 9.684 1.00 0.00 O ATOM 0 H GLU A 26 -1.035 -3.439 7.235 1.00 0.00 H new ATOM 0 HA GLU A 26 0.387 -1.623 5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.301 -3.991 7.033 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.298 -3.110 5.893 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.129 -1.084 7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.967 -1.833 8.296 1.00 0.00 H new ATOM 428 N ALA A 27 0.340 -3.177 3.478 1.00 0.00 N ATOM 429 CA ALA A 27 0.085 -3.953 2.292 1.00 0.00 C ATOM 430 C ALA A 27 1.240 -3.814 1.348 1.00 0.00 C ATOM 431 O ALA A 27 2.020 -2.891 1.466 1.00 0.00 O ATOM 432 CB ALA A 27 -1.183 -3.467 1.619 1.00 0.00 C ATOM 0 H ALA A 27 0.839 -2.304 3.307 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.037 -5.000 2.568 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.369 -4.059 0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.023 -3.574 2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.070 -2.418 1.344 1.00 0.00 H new ATOM 438 N SER A 28 1.345 -4.708 0.421 1.00 0.00 N ATOM 439 CA SER A 28 2.402 -4.674 -0.537 1.00 0.00 C ATOM 440 C SER A 28 1.836 -4.169 -1.862 1.00 0.00 C ATOM 441 O SER A 28 0.715 -4.527 -2.240 1.00 0.00 O ATOM 442 CB SER A 28 2.964 -6.079 -0.687 1.00 0.00 C ATOM 443 OG SER A 28 3.158 -6.677 0.594 1.00 0.00 O ATOM 0 H SER A 28 0.697 -5.487 0.306 1.00 0.00 H new ATOM 0 HA SER A 28 3.203 -4.007 -0.218 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.283 -6.689 -1.280 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.911 -6.043 -1.226 1.00 0.00 H new ATOM 0 HG SER A 28 3.518 -7.581 0.482 1.00 0.00 H new ATOM 449 N ILE A 29 2.572 -3.325 -2.534 1.00 0.00 N ATOM 450 CA ILE A 29 2.124 -2.756 -3.793 1.00 0.00 C ATOM 451 C ILE A 29 2.017 -3.825 -4.867 1.00 0.00 C ATOM 452 O ILE A 29 2.939 -4.618 -5.070 1.00 0.00 O ATOM 453 CB ILE A 29 3.042 -1.592 -4.265 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.090 -0.496 -3.195 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.569 -1.012 -5.604 1.00 0.00 C ATOM 456 CD1 ILE A 29 1.716 0.011 -2.782 1.00 0.00 C ATOM 0 H ILE A 29 3.494 -3.009 -2.234 1.00 0.00 H new ATOM 0 HA ILE A 29 1.131 -2.340 -3.621 1.00 0.00 H new ATOM 0 HB ILE A 29 4.045 -1.991 -4.414 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.606 -0.881 -2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.680 0.341 -3.570 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.233 -0.201 -5.904 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.584 -1.793 -6.364 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.554 -0.629 -5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.827 0.785 -2.022 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.205 0.426 -3.651 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.130 -0.814 -2.377 1.00 0.00 H new ATOM 468 N LYS A 30 0.877 -3.873 -5.503 1.00 0.00 N ATOM 469 CA LYS A 30 0.620 -4.814 -6.552 1.00 0.00 C ATOM 470 C LYS A 30 0.775 -4.099 -7.889 1.00 0.00 C ATOM 471 O LYS A 30 1.672 -4.421 -8.667 1.00 0.00 O ATOM 472 CB LYS A 30 -0.802 -5.366 -6.389 1.00 0.00 C ATOM 473 CG LYS A 30 -1.251 -6.412 -7.403 1.00 0.00 C ATOM 474 CD LYS A 30 -0.556 -7.739 -7.221 1.00 0.00 C ATOM 475 CE LYS A 30 -1.132 -8.776 -8.173 1.00 0.00 C ATOM 476 NZ LYS A 30 -0.960 -8.403 -9.593 1.00 0.00 N ATOM 0 H LYS A 30 0.094 -3.251 -5.302 1.00 0.00 H new ATOM 0 HA LYS A 30 1.322 -5.647 -6.510 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.886 -5.800 -5.393 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.499 -4.529 -6.432 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.328 -6.556 -7.317 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.059 -6.041 -8.410 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.513 -7.624 -7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.671 -8.078 -6.191 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.650 -9.737 -7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.193 -8.908 -7.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.213 -9.211 -10.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.577 -7.596 -9.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.031 -8.139 -9.765 1.00 0.00 H new ATOM 490 N SER A 31 -0.057 -3.096 -8.121 1.00 0.00 N ATOM 491 CA SER A 31 -0.041 -2.344 -9.361 1.00 0.00 C ATOM 492 C SER A 31 -0.432 -0.890 -9.076 1.00 0.00 C ATOM 493 O SER A 31 -0.995 -0.601 -8.023 1.00 0.00 O ATOM 494 CB SER A 31 -1.038 -2.973 -10.354 1.00 0.00 C ATOM 495 OG SER A 31 -0.743 -4.354 -10.584 1.00 0.00 O ATOM 0 H SER A 31 -0.762 -2.782 -7.454 1.00 0.00 H new ATOM 0 HA SER A 31 0.958 -2.368 -9.795 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.052 -2.876 -9.965 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.005 -2.430 -11.298 1.00 0.00 H new ATOM 0 HG SER A 31 -1.393 -4.726 -11.216 1.00 0.00 H new ATOM 501 N THR A 32 -0.120 0.014 -9.978 1.00 0.00 N ATOM 502 CA THR A 32 -0.510 1.399 -9.823 1.00 0.00 C ATOM 503 C THR A 32 -1.228 1.813 -11.083 1.00 0.00 C ATOM 504 O THR A 32 -0.789 1.460 -12.188 1.00 0.00 O ATOM 505 CB THR A 32 0.703 2.310 -9.667 1.00 0.00 C ATOM 506 OG1 THR A 32 1.729 1.635 -8.930 1.00 0.00 O ATOM 507 CG2 THR A 32 0.316 3.543 -8.896 1.00 0.00 C ATOM 0 H THR A 32 0.405 -0.186 -10.830 1.00 0.00 H new ATOM 0 HA THR A 32 -1.133 1.489 -8.933 1.00 0.00 H new ATOM 0 HB THR A 32 1.064 2.578 -10.660 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.636 1.841 -7.976 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.185 4.191 -8.787 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.469 4.076 -9.432 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.049 3.256 -7.910 1.00 0.00 H new ATOM 515 N GLU A 33 -2.289 2.541 -10.946 1.00 0.00 N ATOM 516 CA GLU A 33 -3.073 2.963 -12.091 1.00 0.00 C ATOM 517 C GLU A 33 -3.590 4.354 -11.923 1.00 0.00 C ATOM 518 O GLU A 33 -3.646 4.885 -10.820 1.00 0.00 O ATOM 519 CB GLU A 33 -4.238 2.023 -12.396 1.00 0.00 C ATOM 520 CG GLU A 33 -3.825 0.668 -12.930 1.00 0.00 C ATOM 521 CD GLU A 33 -4.991 -0.202 -13.281 1.00 0.00 C ATOM 522 OE1 GLU A 33 -5.702 0.110 -14.256 1.00 0.00 O ATOM 523 OE2 GLU A 33 -5.215 -1.214 -12.613 1.00 0.00 O ATOM 0 H GLU A 33 -2.646 2.865 -10.047 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.388 2.933 -12.938 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.821 1.879 -11.486 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.895 2.502 -13.123 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.203 0.806 -13.814 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.212 0.161 -12.185 1.00 0.00 H new ATOM 530 N ILE A 34 -3.966 4.931 -13.016 1.00 0.00 N ATOM 531 CA ILE A 34 -4.482 6.263 -13.038 1.00 0.00 C ATOM 532 C ILE A 34 -5.958 6.169 -13.330 1.00 0.00 C ATOM 533 O ILE A 34 -6.366 5.472 -14.274 1.00 0.00 O ATOM 534 CB ILE A 34 -3.796 7.165 -14.124 1.00 0.00 C ATOM 535 CG1 ILE A 34 -2.297 7.422 -13.851 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.516 8.496 -14.263 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.394 6.211 -13.909 1.00 0.00 C ATOM 0 H ILE A 34 -3.924 4.486 -13.933 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.281 6.729 -12.073 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.867 6.604 -15.056 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.937 8.154 -14.574 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.201 7.875 -12.864 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.020 9.101 -15.022 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.551 8.321 -14.558 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.495 9.022 -13.309 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.367 6.512 -13.702 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.715 5.482 -13.165 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.447 5.764 -14.902 1.00 0.00 H new ATOM 549 N ASP A 35 -6.734 6.826 -12.539 1.00 0.00 N ATOM 550 CA ASP A 35 -8.165 6.818 -12.681 1.00 0.00 C ATOM 551 C ASP A 35 -8.687 8.222 -12.524 1.00 0.00 C ATOM 552 O ASP A 35 -8.475 8.851 -11.491 1.00 0.00 O ATOM 553 CB ASP A 35 -8.804 5.892 -11.642 1.00 0.00 C ATOM 554 CG ASP A 35 -10.308 5.772 -11.793 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.768 4.930 -12.570 1.00 0.00 O ATOM 556 OD2 ASP A 35 -11.055 6.480 -11.103 1.00 0.00 O ATOM 0 H ASP A 35 -6.397 7.394 -11.762 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.425 6.444 -13.671 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.357 4.901 -11.724 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.574 6.264 -10.643 1.00 0.00 H new ATOM 561 N ASP A 36 -9.266 8.735 -13.595 1.00 0.00 N ATOM 562 CA ASP A 36 -9.913 10.056 -13.642 1.00 0.00 C ATOM 563 C ASP A 36 -8.914 11.185 -13.297 1.00 0.00 C ATOM 564 O ASP A 36 -9.252 12.187 -12.680 1.00 0.00 O ATOM 565 CB ASP A 36 -11.155 10.078 -12.716 1.00 0.00 C ATOM 566 CG ASP A 36 -12.057 11.281 -12.940 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.870 11.264 -13.912 1.00 0.00 O ATOM 568 OD2 ASP A 36 -12.006 12.235 -12.154 1.00 0.00 O ATOM 0 H ASP A 36 -9.306 8.239 -14.486 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.253 10.239 -14.661 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.732 9.167 -12.874 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.824 10.070 -11.677 1.00 0.00 H new ATOM 573 N GLY A 37 -7.676 11.010 -13.707 1.00 0.00 N ATOM 574 CA GLY A 37 -6.684 12.050 -13.508 1.00 0.00 C ATOM 575 C GLY A 37 -5.827 11.863 -12.276 1.00 0.00 C ATOM 576 O GLY A 37 -4.798 12.539 -12.120 1.00 0.00 O ATOM 0 H GLY A 37 -7.333 10.170 -14.174 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.037 12.091 -14.384 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.191 13.012 -13.441 1.00 0.00 H new ATOM 580 N GLU A 38 -6.207 10.965 -11.408 1.00 0.00 N ATOM 581 CA GLU A 38 -5.454 10.765 -10.192 1.00 0.00 C ATOM 582 C GLU A 38 -4.866 9.362 -10.132 1.00 0.00 C ATOM 583 O GLU A 38 -5.406 8.433 -10.736 1.00 0.00 O ATOM 584 CB GLU A 38 -6.308 11.125 -8.977 1.00 0.00 C ATOM 585 CG GLU A 38 -7.578 10.323 -8.817 1.00 0.00 C ATOM 586 CD GLU A 38 -8.517 10.965 -7.843 1.00 0.00 C ATOM 587 OE1 GLU A 38 -8.199 11.029 -6.650 1.00 0.00 O ATOM 588 OE2 GLU A 38 -9.600 11.447 -8.261 1.00 0.00 O ATOM 0 H GLU A 38 -7.024 10.364 -11.514 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.598 11.440 -10.183 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.703 10.999 -8.079 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.571 12.181 -9.039 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.070 10.222 -9.785 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.333 9.317 -8.478 1.00 0.00 H new ATOM 595 N VAL A 39 -3.758 9.215 -9.441 1.00 0.00 N ATOM 596 CA VAL A 39 -3.058 7.944 -9.399 1.00 0.00 C ATOM 597 C VAL A 39 -3.407 7.198 -8.128 1.00 0.00 C ATOM 598 O VAL A 39 -3.263 7.733 -7.012 1.00 0.00 O ATOM 599 CB VAL A 39 -1.510 8.109 -9.460 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.821 6.761 -9.739 1.00 0.00 C ATOM 601 CG2 VAL A 39 -1.096 9.168 -10.477 1.00 0.00 C ATOM 0 H VAL A 39 -3.319 9.959 -8.899 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.379 7.386 -10.279 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.178 8.457 -8.482 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.259 6.905 -9.776 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.066 6.056 -8.944 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.168 6.366 -10.694 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.010 9.254 -10.491 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.450 8.880 -11.467 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.533 10.128 -10.201 1.00 0.00 H new ATOM 611 N LEU A 40 -3.866 5.995 -8.285 1.00 0.00 N ATOM 612 CA LEU A 40 -4.180 5.163 -7.174 1.00 0.00 C ATOM 613 C LEU A 40 -3.397 3.899 -7.263 1.00 0.00 C ATOM 614 O LEU A 40 -2.916 3.515 -8.336 1.00 0.00 O ATOM 615 CB LEU A 40 -5.664 4.831 -7.047 1.00 0.00 C ATOM 616 CG LEU A 40 -6.626 5.983 -6.791 1.00 0.00 C ATOM 617 CD1 LEU A 40 -7.068 6.627 -8.084 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.797 5.507 -5.959 1.00 0.00 C ATOM 0 H LEU A 40 -4.033 5.564 -9.194 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.914 5.730 -6.282 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.976 4.331 -7.964 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.779 4.111 -6.236 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.106 6.755 -6.223 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.754 7.446 -7.867 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.198 7.014 -8.614 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.572 5.887 -8.706 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.479 6.338 -5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.322 4.714 -6.491 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.434 5.125 -5.005 1.00 0.00 H new ATOM 630 N TYR A 41 -3.280 3.254 -6.171 1.00 0.00 N ATOM 631 CA TYR A 41 -2.528 2.055 -6.084 1.00 0.00 C ATOM 632 C TYR A 41 -3.436 0.911 -5.784 1.00 0.00 C ATOM 633 O TYR A 41 -4.427 1.053 -5.061 1.00 0.00 O ATOM 634 CB TYR A 41 -1.444 2.156 -5.003 1.00 0.00 C ATOM 635 CG TYR A 41 -0.324 3.143 -5.298 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.543 4.516 -5.276 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.952 2.694 -5.596 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.477 5.405 -5.544 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.977 3.582 -5.861 1.00 0.00 C ATOM 640 CZ TYR A 41 1.733 4.937 -5.833 1.00 0.00 C ATOM 641 OH TYR A 41 2.759 5.832 -6.094 1.00 0.00 O ATOM 0 H TYR A 41 -3.709 3.544 -5.292 1.00 0.00 H new ATOM 0 HA TYR A 41 -2.037 1.891 -7.043 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.917 2.438 -4.062 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -1.007 1.168 -4.856 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.528 4.893 -5.045 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.149 1.632 -5.622 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.287 6.468 -5.526 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.967 3.214 -6.089 1.00 0.00 H new ATOM 0 HH TYR A 41 3.585 5.338 -6.279 1.00 0.00 H new ATOM 651 N LEU A 42 -3.110 -0.192 -6.346 1.00 0.00 N ATOM 652 CA LEU A 42 -3.787 -1.415 -6.122 1.00 0.00 C ATOM 653 C LEU A 42 -2.816 -2.222 -5.300 1.00 0.00 C ATOM 654 O LEU A 42 -1.685 -2.497 -5.737 1.00 0.00 O ATOM 655 CB LEU A 42 -4.128 -2.068 -7.497 1.00 0.00 C ATOM 656 CG LEU A 42 -4.976 -3.369 -7.529 1.00 0.00 C ATOM 657 CD1 LEU A 42 -4.169 -4.591 -7.168 1.00 0.00 C ATOM 658 CD2 LEU A 42 -6.166 -3.256 -6.607 1.00 0.00 C ATOM 0 H LEU A 42 -2.333 -0.272 -7.002 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.740 -1.320 -5.601 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.651 -1.321 -8.094 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.186 -2.278 -8.003 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.321 -3.490 -8.556 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.808 -5.473 -7.205 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.348 -4.707 -7.876 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.766 -4.477 -6.161 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.745 -4.179 -6.646 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.821 -3.087 -5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.792 -2.421 -6.922 1.00 0.00 H new ATOM 670 N VAL A 43 -3.197 -2.533 -4.105 1.00 0.00 N ATOM 671 CA VAL A 43 -2.297 -3.154 -3.172 1.00 0.00 C ATOM 672 C VAL A 43 -2.805 -4.539 -2.781 1.00 0.00 C ATOM 673 O VAL A 43 -4.016 -4.787 -2.769 1.00 0.00 O ATOM 674 CB VAL A 43 -2.117 -2.250 -1.890 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.714 -0.832 -2.283 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.378 -2.220 -1.021 1.00 0.00 C ATOM 0 H VAL A 43 -4.136 -2.367 -3.742 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.326 -3.266 -3.654 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.320 -2.696 -1.295 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.595 -0.225 -1.385 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.771 -0.860 -2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.487 -0.396 -2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.206 -1.586 -0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.210 -1.822 -1.601 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.617 -3.231 -0.691 1.00 0.00 H new ATOM 686 N HIS A 44 -1.881 -5.425 -2.490 1.00 0.00 N ATOM 687 CA HIS A 44 -2.205 -6.767 -2.062 1.00 0.00 C ATOM 688 C HIS A 44 -1.642 -6.917 -0.678 1.00 0.00 C ATOM 689 O HIS A 44 -0.472 -6.605 -0.447 1.00 0.00 O ATOM 690 CB HIS A 44 -1.647 -7.880 -3.033 1.00 0.00 C ATOM 691 CG HIS A 44 -0.130 -8.055 -3.101 1.00 0.00 C ATOM 692 ND1 HIS A 44 0.532 -9.159 -2.593 1.00 0.00 N ATOM 693 CD2 HIS A 44 0.838 -7.283 -3.658 1.00 0.00 C ATOM 694 CE1 HIS A 44 1.822 -9.048 -2.828 1.00 0.00 C ATOM 695 NE2 HIS A 44 2.034 -7.926 -3.473 1.00 0.00 N ATOM 0 H HIS A 44 -0.880 -5.235 -2.543 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.286 -6.907 -2.074 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.084 -8.834 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.007 -7.662 -4.038 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.692 -6.336 -4.156 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.579 -9.761 -2.538 1.00 0.00 H new ATOM 0 HE2 HIS A 44 2.943 -7.586 -3.787 1.00 0.00 H new ATOM 704 N TYR A 45 -2.442 -7.339 0.238 1.00 0.00 N ATOM 705 CA TYR A 45 -2.009 -7.409 1.603 1.00 0.00 C ATOM 706 C TYR A 45 -1.127 -8.616 1.814 1.00 0.00 C ATOM 707 O TYR A 45 -1.617 -9.735 1.917 1.00 0.00 O ATOM 708 CB TYR A 45 -3.222 -7.416 2.547 1.00 0.00 C ATOM 709 CG TYR A 45 -4.092 -6.179 2.394 1.00 0.00 C ATOM 710 CD1 TYR A 45 -5.115 -6.130 1.452 1.00 0.00 C ATOM 711 CD2 TYR A 45 -3.869 -5.054 3.171 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.890 -4.999 1.293 1.00 0.00 C ATOM 713 CE2 TYR A 45 -4.636 -3.919 3.013 1.00 0.00 C ATOM 714 CZ TYR A 45 -5.645 -3.896 2.076 1.00 0.00 C ATOM 715 OH TYR A 45 -6.395 -2.757 1.913 1.00 0.00 O ATOM 0 H TYR A 45 -3.402 -7.643 0.074 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.415 -6.525 1.835 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.823 -8.304 2.353 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.875 -7.485 3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -5.306 -6.994 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.083 -5.066 3.911 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.682 -4.981 0.559 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -4.446 -3.049 3.624 1.00 0.00 H new ATOM 0 HH TYR A 45 -6.488 -2.300 2.775 1.00 0.00 H new ATOM 864 N GLU A 54 -7.101 -4.072 -3.033 1.00 0.00 N ATOM 865 CA GLU A 54 -7.763 -2.842 -2.615 1.00 0.00 C ATOM 866 C GLU A 54 -7.087 -1.621 -3.209 1.00 0.00 C ATOM 867 O GLU A 54 -5.873 -1.632 -3.467 1.00 0.00 O ATOM 868 CB GLU A 54 -7.884 -2.788 -1.076 1.00 0.00 C ATOM 869 CG GLU A 54 -8.801 -1.708 -0.552 1.00 0.00 C ATOM 870 CD GLU A 54 -9.601 -2.181 0.628 1.00 0.00 C ATOM 871 OE1 GLU A 54 -9.021 -2.700 1.595 1.00 0.00 O ATOM 872 OE2 GLU A 54 -10.848 -2.037 0.610 1.00 0.00 O ATOM 0 HA GLU A 54 -8.779 -2.837 -3.009 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.242 -3.754 -0.719 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.891 -2.640 -0.652 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.211 -0.837 -0.266 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.477 -1.388 -1.345 1.00 0.00 H new ATOM 879 N TRP A 55 -7.887 -0.600 -3.457 1.00 0.00 N ATOM 880 CA TRP A 55 -7.451 0.613 -4.096 1.00 0.00 C ATOM 881 C TRP A 55 -7.373 1.742 -3.127 1.00 0.00 C ATOM 882 O TRP A 55 -8.361 2.088 -2.474 1.00 0.00 O ATOM 883 CB TRP A 55 -8.409 1.004 -5.204 1.00 0.00 C ATOM 884 CG TRP A 55 -8.377 0.091 -6.361 1.00 0.00 C ATOM 885 CD1 TRP A 55 -9.018 -1.101 -6.488 1.00 0.00 C ATOM 886 CD2 TRP A 55 -7.648 0.300 -7.563 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.745 -1.635 -7.727 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.897 -0.793 -8.398 1.00 0.00 C ATOM 889 CE3 TRP A 55 -6.810 1.320 -8.010 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -7.334 -0.901 -9.663 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -6.249 1.214 -9.255 1.00 0.00 C ATOM 892 CH2 TRP A 55 -6.514 0.111 -10.070 1.00 0.00 C ATOM 0 H TRP A 55 -8.877 -0.598 -3.212 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.459 0.419 -4.505 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -9.422 1.034 -4.803 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.170 2.013 -5.541 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.643 -1.557 -5.735 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -9.114 -2.515 -8.087 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.607 2.178 -7.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -7.537 -1.751 -10.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -5.593 1.994 -9.611 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.058 0.058 -11.048 1.00 0.00 H new ATOM 903 N VAL A 56 -6.222 2.313 -3.035 1.00 0.00 N ATOM 904 CA VAL A 56 -6.001 3.459 -2.207 1.00 0.00 C ATOM 905 C VAL A 56 -5.177 4.465 -2.963 1.00 0.00 C ATOM 906 O VAL A 56 -4.323 4.098 -3.770 1.00 0.00 O ATOM 907 CB VAL A 56 -5.346 3.117 -0.840 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.329 2.354 0.033 1.00 0.00 C ATOM 909 CG2 VAL A 56 -4.069 2.302 -1.029 1.00 0.00 C ATOM 0 H VAL A 56 -5.393 1.996 -3.538 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.977 3.881 -1.966 1.00 0.00 H new ATOM 0 HB VAL A 56 -5.080 4.053 -0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.860 2.119 0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.215 2.966 0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.618 1.429 -0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.633 2.078 -0.055 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.305 1.371 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.356 2.875 -1.622 1.00 0.00 H new ATOM 919 N LYS A 57 -5.452 5.716 -2.757 1.00 0.00 N ATOM 920 CA LYS A 57 -4.743 6.748 -3.457 1.00 0.00 C ATOM 921 C LYS A 57 -3.388 6.979 -2.791 1.00 0.00 C ATOM 922 O LYS A 57 -3.203 6.624 -1.633 1.00 0.00 O ATOM 923 CB LYS A 57 -5.583 8.032 -3.505 1.00 0.00 C ATOM 924 CG LYS A 57 -5.008 9.124 -4.392 1.00 0.00 C ATOM 925 CD LYS A 57 -5.922 10.320 -4.454 1.00 0.00 C ATOM 926 CE LYS A 57 -5.325 11.403 -5.320 1.00 0.00 C ATOM 927 NZ LYS A 57 -6.267 12.510 -5.543 1.00 0.00 N ATOM 0 H LYS A 57 -6.164 6.050 -2.108 1.00 0.00 H new ATOM 0 HA LYS A 57 -4.565 6.439 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -6.584 7.784 -3.857 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.689 8.421 -2.492 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.033 9.429 -4.011 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.850 8.733 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.892 10.022 -4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.094 10.705 -3.449 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.420 11.786 -4.849 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.030 10.979 -6.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.759 13.322 -5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.012 12.205 -6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.697 12.787 -4.638 1.00 0.00 H new ATOM 941 N ALA A 58 -2.469 7.590 -3.519 1.00 0.00 N ATOM 942 CA ALA A 58 -1.103 7.848 -3.067 1.00 0.00 C ATOM 943 C ALA A 58 -1.066 8.592 -1.733 1.00 0.00 C ATOM 944 O ALA A 58 -0.233 8.316 -0.867 1.00 0.00 O ATOM 945 CB ALA A 58 -0.385 8.656 -4.123 1.00 0.00 C ATOM 0 H ALA A 58 -2.651 7.930 -4.463 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.609 6.889 -2.914 1.00 0.00 H new ATOM 0 HB1 ALA A 58 0.636 8.855 -3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.365 8.096 -5.058 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -0.907 9.600 -4.276 1.00 0.00 H new ATOM 951 N ASP A 59 -2.012 9.493 -1.565 1.00 0.00 N ATOM 952 CA ASP A 59 -2.114 10.346 -0.367 1.00 0.00 C ATOM 953 C ASP A 59 -2.606 9.545 0.847 1.00 0.00 C ATOM 954 O ASP A 59 -2.587 10.023 1.976 1.00 0.00 O ATOM 955 CB ASP A 59 -3.092 11.511 -0.621 1.00 0.00 C ATOM 956 CG ASP A 59 -2.720 12.381 -1.808 1.00 0.00 C ATOM 957 OD1 ASP A 59 -3.107 12.046 -2.951 1.00 0.00 O ATOM 958 OD2 ASP A 59 -2.079 13.439 -1.622 1.00 0.00 O ATOM 0 H ASP A 59 -2.744 9.666 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.117 10.734 -0.157 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -4.091 11.105 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.139 12.134 0.272 1.00 0.00 H new ATOM 963 N ARG A 60 -3.050 8.341 0.604 1.00 0.00 N ATOM 964 CA ARG A 60 -3.600 7.465 1.631 1.00 0.00 C ATOM 965 C ARG A 60 -2.582 6.402 2.012 1.00 0.00 C ATOM 966 O ARG A 60 -2.870 5.499 2.798 1.00 0.00 O ATOM 967 CB ARG A 60 -4.863 6.802 1.072 1.00 0.00 C ATOM 968 CG ARG A 60 -6.004 7.772 0.832 1.00 0.00 C ATOM 969 CD ARG A 60 -6.937 7.848 2.026 1.00 0.00 C ATOM 970 NE ARG A 60 -7.685 6.585 2.183 1.00 0.00 N ATOM 971 CZ ARG A 60 -9.019 6.495 2.245 1.00 0.00 C ATOM 972 NH1 ARG A 60 -9.747 7.567 2.501 1.00 0.00 N ATOM 973 NH2 ARG A 60 -9.618 5.312 2.119 1.00 0.00 N ATOM 0 H ARG A 60 -3.044 7.924 -0.327 1.00 0.00 H new ATOM 0 HA ARG A 60 -3.842 8.043 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -4.617 6.305 0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.194 6.029 1.765 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.601 8.763 0.621 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.566 7.462 -0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.363 8.052 2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -7.634 8.676 1.897 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.148 5.721 2.249 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -9.293 8.468 2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -10.763 7.494 2.547 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -9.060 4.471 1.975 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.635 5.248 2.167 1.00 0.00 H new ATOM 987 N ILE A 61 -1.405 6.511 1.456 1.00 0.00 N ATOM 988 CA ILE A 61 -0.373 5.550 1.675 1.00 0.00 C ATOM 989 C ILE A 61 0.800 6.196 2.404 1.00 0.00 C ATOM 990 O ILE A 61 1.151 7.344 2.131 1.00 0.00 O ATOM 991 CB ILE A 61 0.111 4.977 0.315 1.00 0.00 C ATOM 992 CG1 ILE A 61 -1.049 4.309 -0.419 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.253 3.999 0.503 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.667 3.703 -1.739 1.00 0.00 C ATOM 0 H ILE A 61 -1.140 7.276 0.836 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.771 4.741 2.287 1.00 0.00 H new ATOM 0 HB ILE A 61 0.480 5.807 -0.288 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.469 3.531 0.218 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.835 5.046 -0.583 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.568 3.617 -0.468 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.091 4.505 0.983 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.923 3.170 1.130 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.545 3.248 -2.198 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.275 4.479 -2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.096 2.941 -1.582 1.00 0.00 H new ATOM 1006 N ILE A 62 1.386 5.468 3.320 1.00 0.00 N ATOM 1007 CA ILE A 62 2.568 5.907 4.012 1.00 0.00 C ATOM 1008 C ILE A 62 3.694 5.068 3.474 1.00 0.00 C ATOM 1009 O ILE A 62 3.700 3.834 3.641 1.00 0.00 O ATOM 1010 CB ILE A 62 2.540 5.699 5.579 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.296 6.308 6.267 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.820 6.250 6.229 1.00 0.00 C ATOM 1013 CD1 ILE A 62 0.021 5.493 6.131 1.00 0.00 C ATOM 0 H ILE A 62 1.053 4.548 3.608 1.00 0.00 H new ATOM 0 HA ILE A 62 2.666 6.980 3.848 1.00 0.00 H new ATOM 0 HB ILE A 62 2.484 4.621 5.730 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.514 6.439 7.327 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.120 7.301 5.853 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.776 6.095 7.307 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.687 5.730 5.822 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.905 7.316 6.019 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.793 6.003 6.646 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.230 5.383 5.076 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.170 4.508 6.573 1.00 0.00 H new ATOM 1025 N TRP A 63 4.582 5.697 2.778 1.00 0.00 N ATOM 1026 CA TRP A 63 5.712 5.023 2.221 1.00 0.00 C ATOM 1027 C TRP A 63 6.822 4.968 3.239 1.00 0.00 C ATOM 1028 O TRP A 63 7.088 5.975 3.911 1.00 0.00 O ATOM 1029 CB TRP A 63 6.198 5.745 0.962 1.00 0.00 C ATOM 1030 CG TRP A 63 5.234 5.683 -0.175 1.00 0.00 C ATOM 1031 CD1 TRP A 63 4.212 6.548 -0.446 1.00 0.00 C ATOM 1032 CD2 TRP A 63 5.208 4.691 -1.198 1.00 0.00 C ATOM 1033 NE1 TRP A 63 3.549 6.143 -1.577 1.00 0.00 N ATOM 1034 CE2 TRP A 63 4.146 5.005 -2.057 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.989 3.567 -1.470 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 3.840 4.229 -3.163 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 5.684 2.796 -2.572 1.00 0.00 C ATOM 1038 CH2 TRP A 63 4.620 3.130 -3.407 1.00 0.00 C ATOM 0 H TRP A 63 4.546 6.696 2.578 1.00 0.00 H new ATOM 0 HA TRP A 63 5.418 4.009 1.950 1.00 0.00 H new ATOM 0 HB2 TRP A 63 6.393 6.790 1.205 1.00 0.00 H new ATOM 0 HB3 TRP A 63 7.146 5.309 0.647 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.963 7.419 0.142 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.744 6.611 -1.993 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.818 3.305 -0.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 3.014 4.482 -3.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 6.278 1.921 -2.791 1.00 0.00 H new ATOM 0 HH2 TRP A 63 4.406 2.509 -4.265 1.00 0.00 H new ATOM 1049 N PRO A 64 7.451 3.792 3.440 1.00 0.00 N ATOM 1050 CA PRO A 64 8.615 3.705 4.294 1.00 0.00 C ATOM 1051 C PRO A 64 9.716 4.535 3.653 1.00 0.00 C ATOM 1052 O PRO A 64 10.187 4.222 2.549 1.00 0.00 O ATOM 1053 CB PRO A 64 8.978 2.210 4.274 1.00 0.00 C ATOM 1054 CG PRO A 64 7.739 1.524 3.814 1.00 0.00 C ATOM 1055 CD PRO A 64 7.060 2.484 2.888 1.00 0.00 C ATOM 0 HA PRO A 64 8.461 4.068 5.310 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.812 2.014 3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.279 1.863 5.262 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.976 0.590 3.304 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.095 1.273 4.657 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.397 2.361 1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.978 2.351 2.888 1.00 0.00 H new