USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 39 GLN : amide:sc= -0.0826 K(o=-0.083,f=-2!) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 MET CE :methyl 175:sc= -3.03 (180deg=-3.16) USER MOD Set 2.2: A 13 THR OG1 : rot 150:sc= 0.679 USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= 1.07 USER MOD Set 3.2: A 38 LYS NZ :NH3+ 153:sc= 1.18 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 25:sc= 0.301 USER MOD Single : A 10 SER OG : rot -170:sc= 0 USER MOD Single : A 14 CYS SG : rot -70:sc= 1.24 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -84:sc= 0.17 USER MOD Single : A 18 GLN : amide:sc= -0.0141 X(o=-0.014,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0118 (180deg=-0.161) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 45 TYR OH : rot -43:sc= 0.202 USER MOD Single : A 57 SER OG : rot 170:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= 0.243 K(o=0.24,f=-2.9!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N THR A 9 4.296 -2.463 7.889 1.00 0.00 N ATOM 77 CA THR A 9 3.264 -3.196 7.166 1.00 0.00 C ATOM 78 C THR A 9 3.653 -3.397 5.706 1.00 0.00 C ATOM 79 O THR A 9 3.923 -2.435 4.988 1.00 0.00 O ATOM 80 CB THR A 9 1.909 -2.468 7.230 1.00 0.00 C ATOM 81 OG1 THR A 9 1.669 -1.994 8.560 1.00 0.00 O ATOM 82 CG2 THR A 9 0.778 -3.391 6.803 1.00 0.00 C ATOM 0 HA THR A 9 3.168 -4.168 7.650 1.00 0.00 H new ATOM 0 HB THR A 9 1.944 -1.621 6.544 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.524 -1.866 9.021 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.169 -2.854 6.856 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.948 -3.726 5.780 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.743 -4.255 7.466 1.00 0.00 H new ATOM 90 N SER A 10 3.679 -4.654 5.273 1.00 0.00 N ATOM 91 CA SER A 10 4.037 -4.981 3.898 1.00 0.00 C ATOM 92 C SER A 10 2.793 -5.080 3.021 1.00 0.00 C ATOM 93 O SER A 10 1.781 -5.655 3.422 1.00 0.00 O ATOM 94 CB SER A 10 4.814 -6.298 3.851 1.00 0.00 C ATOM 95 OG SER A 10 3.943 -7.409 3.965 1.00 0.00 O ATOM 0 H SER A 10 3.456 -5.462 5.855 1.00 0.00 H new ATOM 0 HA SER A 10 4.668 -4.180 3.513 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.370 -6.362 2.916 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.545 -6.321 4.659 1.00 0.00 H new ATOM 0 HG SER A 10 4.470 -8.226 4.091 1.00 0.00 H new ATOM 101 N TYR A 11 2.876 -4.515 1.822 1.00 0.00 N ATOM 102 CA TYR A 11 1.756 -4.536 0.887 1.00 0.00 C ATOM 103 C TYR A 11 2.096 -5.360 -0.351 1.00 0.00 C ATOM 104 O TYR A 11 3.234 -5.795 -0.527 1.00 0.00 O ATOM 105 CB TYR A 11 1.379 -3.112 0.478 1.00 0.00 C ATOM 106 CG TYR A 11 0.788 -2.295 1.605 1.00 0.00 C ATOM 107 CD1 TYR A 11 1.524 -2.019 2.751 1.00 0.00 C ATOM 108 CD2 TYR A 11 -0.507 -1.797 1.523 1.00 0.00 C ATOM 109 CE1 TYR A 11 0.987 -1.274 3.783 1.00 0.00 C ATOM 110 CE2 TYR A 11 -1.051 -1.049 2.550 1.00 0.00 C ATOM 111 CZ TYR A 11 -0.300 -0.791 3.677 1.00 0.00 C ATOM 112 OH TYR A 11 -0.838 -0.047 4.703 1.00 0.00 O ATOM 0 H TYR A 11 3.707 -4.037 1.474 1.00 0.00 H new ATOM 0 HA TYR A 11 0.906 -5.000 1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.266 -2.605 0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.662 -3.156 -0.342 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.533 -2.393 2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.098 -1.998 0.642 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.572 -1.071 4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.059 -0.669 2.470 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.752 0.218 4.470 1.00 0.00 H new ATOM 122 N MET A 12 1.101 -5.568 -1.206 1.00 0.00 N ATOM 123 CA MET A 12 1.294 -6.338 -2.430 1.00 0.00 C ATOM 124 C MET A 12 1.120 -5.454 -3.661 1.00 0.00 C ATOM 125 O MET A 12 0.295 -4.540 -3.671 1.00 0.00 O ATOM 126 CB MET A 12 0.308 -7.506 -2.484 1.00 0.00 C ATOM 127 CG MET A 12 0.360 -8.287 -3.787 1.00 0.00 C ATOM 128 SD MET A 12 1.541 -9.648 -3.735 1.00 0.00 S ATOM 129 CE MET A 12 2.330 -9.474 -5.333 1.00 0.00 C ATOM 0 H MET A 12 0.153 -5.215 -1.075 1.00 0.00 H new ATOM 0 HA MET A 12 2.311 -6.730 -2.426 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.515 -8.184 -1.656 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.703 -7.124 -2.339 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.632 -8.680 -4.010 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.626 -7.612 -4.600 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.147 -10.190 -5.415 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.601 -9.663 -6.121 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.722 -8.462 -5.437 1.00 0.00 H new ATOM 139 N THR A 13 1.903 -5.732 -4.699 1.00 0.00 N ATOM 140 CA THR A 13 1.837 -4.961 -5.934 1.00 0.00 C ATOM 141 C THR A 13 0.941 -5.644 -6.961 1.00 0.00 C ATOM 142 O THR A 13 1.172 -6.795 -7.334 1.00 0.00 O ATOM 143 CB THR A 13 3.236 -4.759 -6.546 1.00 0.00 C ATOM 144 OG1 THR A 13 3.717 -5.994 -7.088 1.00 0.00 O ATOM 145 CG2 THR A 13 4.214 -4.243 -5.500 1.00 0.00 C ATOM 0 H THR A 13 2.590 -6.486 -4.709 1.00 0.00 H new ATOM 0 HA THR A 13 1.417 -3.989 -5.677 1.00 0.00 H new ATOM 0 HB THR A 13 3.157 -4.020 -7.343 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.312 -5.810 -7.844 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.195 -4.108 -5.955 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.860 -3.289 -5.110 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.288 -4.963 -4.685 1.00 0.00 H new ATOM 153 N CYS A 14 -0.083 -4.928 -7.414 1.00 0.00 N ATOM 154 CA CYS A 14 -1.015 -5.466 -8.399 1.00 0.00 C ATOM 155 C CYS A 14 -0.670 -4.972 -9.800 1.00 0.00 C ATOM 156 O CYS A 14 -1.136 -5.526 -10.796 1.00 0.00 O ATOM 157 CB CYS A 14 -2.449 -5.070 -8.044 1.00 0.00 C ATOM 158 SG CYS A 14 -2.774 -3.296 -8.158 1.00 0.00 S ATOM 0 H CYS A 14 -0.289 -3.975 -7.115 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.932 -6.553 -8.386 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.135 -5.598 -8.707 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.666 -5.404 -7.029 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.152 -2.678 -7.198 1.00 0.00 H new ATOM 164 N SER A 15 0.146 -3.926 -9.869 1.00 0.00 N ATOM 165 CA SER A 15 0.549 -3.354 -11.148 1.00 0.00 C ATOM 166 C SER A 15 2.001 -2.887 -11.102 1.00 0.00 C ATOM 167 O SER A 15 2.542 -2.614 -10.031 1.00 0.00 O ATOM 168 CB SER A 15 -0.364 -2.183 -11.517 1.00 0.00 C ATOM 169 OG SER A 15 -0.415 -1.998 -12.921 1.00 0.00 O ATOM 0 H SER A 15 0.541 -3.457 -9.054 1.00 0.00 H new ATOM 0 HA SER A 15 0.459 -4.129 -11.909 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.368 -2.366 -11.135 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.003 -1.272 -11.040 1.00 0.00 H new ATOM 0 HG SER A 15 -1.006 -1.245 -13.130 1.00 0.00 H new ATOM 175 N ALA A 16 2.625 -2.797 -12.272 1.00 0.00 N ATOM 176 CA ALA A 16 4.012 -2.361 -12.366 1.00 0.00 C ATOM 177 C ALA A 16 4.116 -0.841 -12.298 1.00 0.00 C ATOM 178 O ALA A 16 3.584 -0.134 -13.154 1.00 0.00 O ATOM 179 CB ALA A 16 4.642 -2.878 -13.651 1.00 0.00 C ATOM 0 H ALA A 16 2.191 -3.020 -13.168 1.00 0.00 H new ATOM 0 HA ALA A 16 4.555 -2.774 -11.516 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.678 -2.545 -13.708 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.610 -3.968 -13.659 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.089 -2.493 -14.508 1.00 0.00 H new ATOM 185 N TYR A 17 4.804 -0.346 -11.276 1.00 0.00 N ATOM 186 CA TYR A 17 4.975 1.091 -11.094 1.00 0.00 C ATOM 187 C TYR A 17 6.346 1.543 -11.587 1.00 0.00 C ATOM 188 O TYR A 17 7.342 0.840 -11.415 1.00 0.00 O ATOM 189 CB TYR A 17 4.802 1.465 -9.621 1.00 0.00 C ATOM 190 CG TYR A 17 5.479 2.762 -9.242 1.00 0.00 C ATOM 191 CD1 TYR A 17 6.835 2.798 -8.940 1.00 0.00 C ATOM 192 CD2 TYR A 17 4.764 3.952 -9.186 1.00 0.00 C ATOM 193 CE1 TYR A 17 7.458 3.981 -8.592 1.00 0.00 C ATOM 194 CE2 TYR A 17 5.378 5.140 -8.841 1.00 0.00 C ATOM 195 CZ TYR A 17 6.725 5.149 -8.544 1.00 0.00 C ATOM 196 OH TYR A 17 7.342 6.330 -8.199 1.00 0.00 O ATOM 0 H TYR A 17 5.253 -0.918 -10.561 1.00 0.00 H new ATOM 0 HA TYR A 17 4.211 1.599 -11.683 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.738 1.541 -9.397 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.201 0.662 -9.002 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.412 1.886 -8.978 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.709 3.948 -9.416 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.512 3.991 -8.359 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.807 6.056 -8.804 1.00 0.00 H new ATOM 0 HH TYR A 17 7.375 6.409 -7.223 1.00 0.00 H new ATOM 206 N GLN A 18 6.389 2.722 -12.200 1.00 0.00 N ATOM 207 CA GLN A 18 7.637 3.268 -12.718 1.00 0.00 C ATOM 208 C GLN A 18 8.201 4.326 -11.775 1.00 0.00 C ATOM 209 O GLN A 18 7.460 5.137 -11.220 1.00 0.00 O ATOM 210 CB GLN A 18 7.417 3.871 -14.107 1.00 0.00 C ATOM 211 CG GLN A 18 6.601 5.154 -14.091 1.00 0.00 C ATOM 212 CD GLN A 18 6.702 5.926 -15.391 1.00 0.00 C ATOM 213 OE1 GLN A 18 5.723 6.060 -16.125 1.00 0.00 O ATOM 214 NE2 GLN A 18 7.891 6.440 -15.684 1.00 0.00 N ATOM 0 H GLN A 18 5.574 3.317 -12.350 1.00 0.00 H new ATOM 0 HA GLN A 18 8.357 2.453 -12.793 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.386 4.072 -14.564 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.913 3.138 -14.737 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.556 4.913 -13.896 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.941 5.786 -13.270 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.676 6.305 -15.047 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.019 6.970 -16.546 1.00 0.00 H new ATOM 223 N LYS A 19 9.518 4.311 -11.598 1.00 0.00 N ATOM 224 CA LYS A 19 10.183 5.269 -10.723 1.00 0.00 C ATOM 225 C LYS A 19 10.295 6.634 -11.395 1.00 0.00 C ATOM 226 O LYS A 19 10.939 6.774 -12.435 1.00 0.00 O ATOM 227 CB LYS A 19 11.575 4.761 -10.341 1.00 0.00 C ATOM 228 CG LYS A 19 12.364 4.209 -11.515 1.00 0.00 C ATOM 229 CD LYS A 19 13.842 4.084 -11.184 1.00 0.00 C ATOM 230 CE LYS A 19 14.534 5.438 -11.203 1.00 0.00 C ATOM 231 NZ LYS A 19 14.670 5.972 -12.587 1.00 0.00 N ATOM 0 H LYS A 19 10.146 3.646 -12.049 1.00 0.00 H new ATOM 0 HA LYS A 19 9.582 5.377 -9.820 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.138 5.576 -9.887 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.474 3.983 -9.584 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.969 3.232 -11.793 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.238 4.862 -12.379 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.958 3.629 -10.201 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.322 3.419 -11.902 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.968 6.144 -10.595 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.521 5.348 -10.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.369 6.742 -12.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.985 5.212 -13.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.751 6.335 -12.911 1.00 0.00 H new ATOM 245 N VAL A 20 9.666 7.638 -10.794 1.00 0.00 N ATOM 246 CA VAL A 20 9.698 8.993 -11.333 1.00 0.00 C ATOM 247 C VAL A 20 11.093 9.596 -11.222 1.00 0.00 C ATOM 248 O VAL A 20 11.611 10.167 -12.181 1.00 0.00 O ATOM 249 CB VAL A 20 8.695 9.909 -10.607 1.00 0.00 C ATOM 250 CG1 VAL A 20 8.814 11.339 -11.114 1.00 0.00 C ATOM 251 CG2 VAL A 20 7.276 9.390 -10.782 1.00 0.00 C ATOM 0 H VAL A 20 9.128 7.539 -9.933 1.00 0.00 H new ATOM 0 HA VAL A 20 9.419 8.922 -12.384 1.00 0.00 H new ATOM 0 HB VAL A 20 8.931 9.905 -9.543 1.00 0.00 H new ATOM 0 HG11 VAL A 20 8.098 11.972 -10.590 1.00 0.00 H new ATOM 0 HG12 VAL A 20 9.824 11.707 -10.932 1.00 0.00 H new ATOM 0 HG13 VAL A 20 8.606 11.364 -12.184 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.581 10.049 -10.263 1.00 0.00 H new ATOM 0 HG22 VAL A 20 7.027 9.363 -11.843 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.202 8.385 -10.366 1.00 0.00 H new ATOM 261 N GLN A 21 11.697 9.464 -10.045 1.00 0.00 N ATOM 262 CA GLN A 21 13.034 9.997 -9.809 1.00 0.00 C ATOM 263 C GLN A 21 13.988 8.895 -9.360 1.00 0.00 C ATOM 264 O GLN A 21 13.562 7.788 -9.032 1.00 0.00 O ATOM 265 CB GLN A 21 12.985 11.106 -8.756 1.00 0.00 C ATOM 266 CG GLN A 21 11.958 12.186 -9.057 1.00 0.00 C ATOM 267 CD GLN A 21 12.359 13.541 -8.510 1.00 0.00 C ATOM 268 OE1 GLN A 21 12.987 13.637 -7.455 1.00 0.00 O ATOM 269 NE2 GLN A 21 11.997 14.599 -9.226 1.00 0.00 N ATOM 0 H GLN A 21 11.282 8.993 -9.241 1.00 0.00 H new ATOM 0 HA GLN A 21 13.403 10.412 -10.747 1.00 0.00 H new ATOM 0 HB2 GLN A 21 12.761 10.664 -7.785 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.970 11.565 -8.678 1.00 0.00 H new ATOM 0 HG2 GLN A 21 11.820 12.260 -10.136 1.00 0.00 H new ATOM 0 HG3 GLN A 21 10.997 11.897 -8.632 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.477 14.473 -10.095 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.239 15.537 -8.907 1.00 0.00 H new ATOM 278 N ASP A 22 15.279 9.206 -9.349 1.00 0.00 N ATOM 279 CA ASP A 22 16.294 8.242 -8.939 1.00 0.00 C ATOM 280 C ASP A 22 15.947 7.630 -7.586 1.00 0.00 C ATOM 281 O ASP A 22 16.168 6.441 -7.356 1.00 0.00 O ATOM 282 CB ASP A 22 17.667 8.912 -8.873 1.00 0.00 C ATOM 283 CG ASP A 22 18.110 9.460 -10.216 1.00 0.00 C ATOM 284 OD1 ASP A 22 17.813 8.818 -11.245 1.00 0.00 O ATOM 285 OD2 ASP A 22 18.753 10.530 -10.237 1.00 0.00 O ATOM 0 H ASP A 22 15.648 10.118 -9.619 1.00 0.00 H new ATOM 0 HA ASP A 22 16.323 7.444 -9.681 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.638 9.723 -8.145 1.00 0.00 H new ATOM 0 HB3 ASP A 22 18.403 8.191 -8.518 1.00 0.00 H new ATOM 290 N SER A 23 15.403 8.450 -6.693 1.00 0.00 N ATOM 291 CA SER A 23 15.030 7.990 -5.360 1.00 0.00 C ATOM 292 C SER A 23 14.005 6.864 -5.441 1.00 0.00 C ATOM 293 O SER A 23 14.162 5.821 -4.806 1.00 0.00 O ATOM 294 CB SER A 23 14.467 9.150 -4.536 1.00 0.00 C ATOM 295 OG SER A 23 15.506 9.890 -3.920 1.00 0.00 O ATOM 0 H SER A 23 15.211 9.436 -6.868 1.00 0.00 H new ATOM 0 HA SER A 23 15.926 7.607 -4.871 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.881 9.806 -5.179 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.790 8.764 -3.774 1.00 0.00 H new ATOM 0 HG SER A 23 15.120 10.626 -3.401 1.00 0.00 H new ATOM 301 N GLU A 24 12.955 7.083 -6.227 1.00 0.00 N ATOM 302 CA GLU A 24 11.903 6.086 -6.391 1.00 0.00 C ATOM 303 C GLU A 24 12.441 4.836 -7.082 1.00 0.00 C ATOM 304 O GLU A 24 13.523 4.856 -7.669 1.00 0.00 O ATOM 305 CB GLU A 24 10.740 6.668 -7.197 1.00 0.00 C ATOM 306 CG GLU A 24 10.062 7.848 -6.521 1.00 0.00 C ATOM 307 CD GLU A 24 10.783 9.158 -6.773 1.00 0.00 C ATOM 308 OE1 GLU A 24 11.725 9.472 -6.015 1.00 0.00 O ATOM 309 OE2 GLU A 24 10.407 9.869 -7.728 1.00 0.00 O ATOM 0 H GLU A 24 12.810 7.941 -6.760 1.00 0.00 H new ATOM 0 HA GLU A 24 11.545 5.806 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.107 6.982 -8.174 1.00 0.00 H new ATOM 0 HB3 GLU A 24 10.001 5.885 -7.370 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.036 7.927 -6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.011 7.667 -5.447 1.00 0.00 H new ATOM 316 N ILE A 25 11.677 3.752 -7.008 1.00 0.00 N ATOM 317 CA ILE A 25 12.075 2.493 -7.626 1.00 0.00 C ATOM 318 C ILE A 25 10.881 1.792 -8.264 1.00 0.00 C ATOM 319 O ILE A 25 9.783 1.783 -7.707 1.00 0.00 O ATOM 320 CB ILE A 25 12.728 1.545 -6.603 1.00 0.00 C ATOM 321 CG1 ILE A 25 12.644 0.097 -7.091 1.00 0.00 C ATOM 322 CG2 ILE A 25 12.059 1.691 -5.244 1.00 0.00 C ATOM 323 CD1 ILE A 25 11.326 -0.573 -6.770 1.00 0.00 C ATOM 0 H ILE A 25 10.779 3.720 -6.526 1.00 0.00 H new ATOM 0 HA ILE A 25 12.804 2.737 -8.398 1.00 0.00 H new ATOM 0 HB ILE A 25 13.779 1.814 -6.500 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.800 0.076 -8.170 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.454 -0.477 -6.641 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.531 1.015 -4.531 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.165 2.718 -4.895 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.001 1.445 -5.331 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.337 -1.596 -7.145 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.177 -0.584 -5.690 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.513 -0.022 -7.243 1.00 0.00 H new ATOM 335 N SER A 26 11.103 1.203 -9.434 1.00 0.00 N ATOM 336 CA SER A 26 10.045 0.500 -10.150 1.00 0.00 C ATOM 337 C SER A 26 10.059 -0.988 -9.815 1.00 0.00 C ATOM 338 O SER A 26 11.116 -1.618 -9.779 1.00 0.00 O ATOM 339 CB SER A 26 10.202 0.697 -11.659 1.00 0.00 C ATOM 340 OG SER A 26 11.431 0.161 -12.118 1.00 0.00 O ATOM 0 H SER A 26 12.007 1.199 -9.907 1.00 0.00 H new ATOM 0 HA SER A 26 9.088 0.917 -9.835 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.374 0.215 -12.180 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.153 1.760 -11.897 1.00 0.00 H new ATOM 0 HG SER A 26 11.507 0.298 -13.085 1.00 0.00 H new ATOM 346 N PHE A 27 8.877 -1.545 -9.570 1.00 0.00 N ATOM 347 CA PHE A 27 8.753 -2.959 -9.237 1.00 0.00 C ATOM 348 C PHE A 27 7.715 -3.638 -10.127 1.00 0.00 C ATOM 349 O PHE A 27 6.708 -3.045 -10.513 1.00 0.00 O ATOM 350 CB PHE A 27 8.367 -3.126 -7.766 1.00 0.00 C ATOM 351 CG PHE A 27 7.317 -2.156 -7.308 1.00 0.00 C ATOM 352 CD1 PHE A 27 5.981 -2.366 -7.609 1.00 0.00 C ATOM 353 CD2 PHE A 27 7.665 -1.032 -6.575 1.00 0.00 C ATOM 354 CE1 PHE A 27 5.012 -1.475 -7.189 1.00 0.00 C ATOM 355 CE2 PHE A 27 6.701 -0.138 -6.152 1.00 0.00 C ATOM 356 CZ PHE A 27 5.373 -0.358 -6.460 1.00 0.00 C ATOM 0 H PHE A 27 7.992 -1.039 -9.596 1.00 0.00 H new ATOM 0 HA PHE A 27 9.719 -3.433 -9.408 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.006 -4.142 -7.607 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.257 -3.004 -7.149 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.693 -3.237 -8.179 1.00 0.00 H new ATOM 0 HD2 PHE A 27 8.702 -0.853 -6.332 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.974 -1.651 -7.430 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.986 0.733 -5.580 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.618 0.341 -6.132 1.00 0.00 H new ATOM 366 N PRO A 28 7.966 -4.912 -10.462 1.00 0.00 N ATOM 367 CA PRO A 28 7.067 -5.700 -11.310 1.00 0.00 C ATOM 368 C PRO A 28 5.757 -6.040 -10.606 1.00 0.00 C ATOM 369 O PRO A 28 5.619 -5.840 -9.400 1.00 0.00 O ATOM 370 CB PRO A 28 7.869 -6.973 -11.591 1.00 0.00 C ATOM 371 CG PRO A 28 8.809 -7.091 -10.441 1.00 0.00 C ATOM 372 CD PRO A 28 9.148 -5.682 -10.038 1.00 0.00 C ATOM 0 HA PRO A 28 6.775 -5.157 -12.209 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.217 -7.844 -11.660 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.407 -6.901 -12.536 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.349 -7.633 -9.615 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.705 -7.642 -10.725 1.00 0.00 H new ATOM 0 HD2 PRO A 28 9.317 -5.601 -8.964 1.00 0.00 H new ATOM 0 HD3 PRO A 28 10.055 -5.330 -10.530 1.00 0.00 H new ATOM 380 N ALA A 29 4.798 -6.556 -11.368 1.00 0.00 N ATOM 381 CA ALA A 29 3.501 -6.926 -10.817 1.00 0.00 C ATOM 382 C ALA A 29 3.509 -8.365 -10.312 1.00 0.00 C ATOM 383 O ALA A 29 3.425 -9.309 -11.097 1.00 0.00 O ATOM 384 CB ALA A 29 2.410 -6.738 -11.861 1.00 0.00 C ATOM 0 H ALA A 29 4.895 -6.727 -12.369 1.00 0.00 H new ATOM 0 HA ALA A 29 3.295 -6.272 -9.970 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.447 -7.018 -11.435 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.379 -5.694 -12.171 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.621 -7.367 -12.726 1.00 0.00 H new ATOM 390 N GLY A 30 3.612 -8.526 -8.996 1.00 0.00 N ATOM 391 CA GLY A 30 3.631 -9.853 -8.410 1.00 0.00 C ATOM 392 C GLY A 30 4.696 -10.000 -7.341 1.00 0.00 C ATOM 393 O GLY A 30 5.231 -11.089 -7.133 1.00 0.00 O ATOM 0 H GLY A 30 3.683 -7.761 -8.325 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.654 -10.070 -7.978 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.803 -10.590 -9.194 1.00 0.00 H new ATOM 397 N VAL A 31 5.006 -8.900 -6.662 1.00 0.00 N ATOM 398 CA VAL A 31 6.015 -8.911 -5.609 1.00 0.00 C ATOM 399 C VAL A 31 5.522 -8.175 -4.369 1.00 0.00 C ATOM 400 O VAL A 31 4.592 -7.373 -4.440 1.00 0.00 O ATOM 401 CB VAL A 31 7.331 -8.267 -6.086 1.00 0.00 C ATOM 402 CG1 VAL A 31 8.039 -9.174 -7.080 1.00 0.00 C ATOM 403 CG2 VAL A 31 7.064 -6.900 -6.696 1.00 0.00 C ATOM 0 H VAL A 31 4.573 -7.990 -6.822 1.00 0.00 H new ATOM 0 HA VAL A 31 6.200 -9.955 -5.358 1.00 0.00 H new ATOM 0 HB VAL A 31 7.984 -8.133 -5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.966 -8.703 -7.406 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.265 -10.129 -6.605 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.394 -9.342 -7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.004 -6.460 -7.028 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.393 -7.007 -7.548 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.603 -6.252 -5.950 1.00 0.00 H new ATOM 413 N GLU A 32 6.154 -8.453 -3.232 1.00 0.00 N ATOM 414 CA GLU A 32 5.779 -7.817 -1.975 1.00 0.00 C ATOM 415 C GLU A 32 6.809 -6.767 -1.568 1.00 0.00 C ATOM 416 O GLU A 32 8.007 -6.938 -1.792 1.00 0.00 O ATOM 417 CB GLU A 32 5.638 -8.865 -0.869 1.00 0.00 C ATOM 418 CG GLU A 32 4.711 -8.441 0.257 1.00 0.00 C ATOM 419 CD GLU A 32 5.047 -9.114 1.574 1.00 0.00 C ATOM 420 OE1 GLU A 32 6.108 -8.795 2.149 1.00 0.00 O ATOM 421 OE2 GLU A 32 4.248 -9.958 2.029 1.00 0.00 O ATOM 0 H GLU A 32 6.927 -9.114 -3.156 1.00 0.00 H new ATOM 0 HA GLU A 32 4.819 -7.322 -2.120 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.266 -9.793 -1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.624 -9.079 -0.456 1.00 0.00 H new ATOM 0 HG2 GLU A 32 4.767 -7.360 0.381 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.682 -8.677 -0.016 1.00 0.00 H new ATOM 428 N VAL A 33 6.332 -5.680 -0.969 1.00 0.00 N ATOM 429 CA VAL A 33 7.210 -4.602 -0.530 1.00 0.00 C ATOM 430 C VAL A 33 6.951 -4.241 0.928 1.00 0.00 C ATOM 431 O VAL A 33 5.918 -4.602 1.492 1.00 0.00 O ATOM 432 CB VAL A 33 7.031 -3.343 -1.399 1.00 0.00 C ATOM 433 CG1 VAL A 33 7.472 -3.614 -2.829 1.00 0.00 C ATOM 434 CG2 VAL A 33 5.586 -2.870 -1.359 1.00 0.00 C ATOM 0 H VAL A 33 5.343 -5.523 -0.777 1.00 0.00 H new ATOM 0 HA VAL A 33 8.233 -4.964 -0.635 1.00 0.00 H new ATOM 0 HB VAL A 33 7.660 -2.551 -0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.338 -2.713 -3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.523 -3.902 -2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.871 -4.421 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.477 -1.980 -1.978 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.935 -3.657 -1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.309 -2.633 -0.332 1.00 0.00 H new ATOM 444 N GLN A 34 7.894 -3.526 1.532 1.00 0.00 N ATOM 445 CA GLN A 34 7.767 -3.117 2.926 1.00 0.00 C ATOM 446 C GLN A 34 7.586 -1.606 3.035 1.00 0.00 C ATOM 447 O GLN A 34 8.435 -0.835 2.587 1.00 0.00 O ATOM 448 CB GLN A 34 8.998 -3.554 3.722 1.00 0.00 C ATOM 449 CG GLN A 34 8.766 -3.599 5.224 1.00 0.00 C ATOM 450 CD GLN A 34 9.885 -4.301 5.966 1.00 0.00 C ATOM 451 OE1 GLN A 34 11.063 -4.107 5.665 1.00 0.00 O ATOM 452 NE2 GLN A 34 9.523 -5.124 6.944 1.00 0.00 N ATOM 0 H GLN A 34 8.754 -3.218 1.078 1.00 0.00 H new ATOM 0 HA GLN A 34 6.884 -3.602 3.342 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.309 -4.541 3.381 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.819 -2.870 3.510 1.00 0.00 H new ATOM 0 HG2 GLN A 34 8.666 -2.582 5.603 1.00 0.00 H new ATOM 0 HG3 GLN A 34 7.824 -4.109 5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.535 -5.256 7.160 1.00 0.00 H new ATOM 0 HE22 GLN A 34 10.233 -5.624 7.479 1.00 0.00 H new ATOM 461 N VAL A 35 6.474 -1.190 3.633 1.00 0.00 N ATOM 462 CA VAL A 35 6.182 0.228 3.801 1.00 0.00 C ATOM 463 C VAL A 35 6.911 0.799 5.012 1.00 0.00 C ATOM 464 O VAL A 35 6.657 0.399 6.149 1.00 0.00 O ATOM 465 CB VAL A 35 4.670 0.475 3.962 1.00 0.00 C ATOM 466 CG1 VAL A 35 4.392 1.951 4.203 1.00 0.00 C ATOM 467 CG2 VAL A 35 3.916 -0.025 2.739 1.00 0.00 C ATOM 0 H VAL A 35 5.761 -1.815 4.009 1.00 0.00 H new ATOM 0 HA VAL A 35 6.531 0.732 2.900 1.00 0.00 H new ATOM 0 HB VAL A 35 4.319 -0.082 4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.319 2.106 4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.901 2.274 5.111 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.757 2.533 3.356 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.849 0.157 2.870 1.00 0.00 H new ATOM 0 HG22 VAL A 35 4.269 0.503 1.853 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.089 -1.094 2.617 1.00 0.00 H new ATOM 477 N LEU A 36 7.817 1.738 4.762 1.00 0.00 N ATOM 478 CA LEU A 36 8.583 2.366 5.833 1.00 0.00 C ATOM 479 C LEU A 36 7.818 3.541 6.433 1.00 0.00 C ATOM 480 O LEU A 36 7.483 3.535 7.617 1.00 0.00 O ATOM 481 CB LEU A 36 9.938 2.841 5.306 1.00 0.00 C ATOM 482 CG LEU A 36 10.836 1.765 4.696 1.00 0.00 C ATOM 483 CD1 LEU A 36 11.971 2.399 3.908 1.00 0.00 C ATOM 484 CD2 LEU A 36 11.385 0.850 5.781 1.00 0.00 C ATOM 0 H LEU A 36 8.039 2.081 3.827 1.00 0.00 H new ATOM 0 HA LEU A 36 8.744 1.624 6.615 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.763 3.610 4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 36 10.478 3.315 6.126 1.00 0.00 H new ATOM 0 HG LEU A 36 10.236 1.165 4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 36 12.599 1.617 3.482 1.00 0.00 H new ATOM 0 HD12 LEU A 36 11.559 3.011 3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 36 12.569 3.024 4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 36 12.022 0.090 5.328 1.00 0.00 H new ATOM 0 HD22 LEU A 36 11.968 1.437 6.491 1.00 0.00 H new ATOM 0 HD23 LEU A 36 10.558 0.367 6.302 1.00 0.00 H new ATOM 496 N GLU A 37 7.544 4.546 5.608 1.00 0.00 N ATOM 497 CA GLU A 37 6.817 5.727 6.058 1.00 0.00 C ATOM 498 C GLU A 37 5.687 6.072 5.092 1.00 0.00 C ATOM 499 O GLU A 37 5.731 5.715 3.914 1.00 0.00 O ATOM 500 CB GLU A 37 7.768 6.918 6.194 1.00 0.00 C ATOM 501 CG GLU A 37 7.298 7.961 7.195 1.00 0.00 C ATOM 502 CD GLU A 37 7.176 7.406 8.601 1.00 0.00 C ATOM 503 OE1 GLU A 37 8.159 6.817 9.095 1.00 0.00 O ATOM 504 OE2 GLU A 37 6.095 7.562 9.207 1.00 0.00 O ATOM 0 H GLU A 37 7.814 4.566 4.625 1.00 0.00 H new ATOM 0 HA GLU A 37 6.383 5.505 7.033 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.751 6.555 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.887 7.390 5.219 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.997 8.797 7.198 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.332 8.354 6.878 1.00 0.00 H new ATOM 511 N LYS A 38 4.675 6.769 5.598 1.00 0.00 N ATOM 512 CA LYS A 38 3.534 7.164 4.781 1.00 0.00 C ATOM 513 C LYS A 38 3.361 8.680 4.784 1.00 0.00 C ATOM 514 O LYS A 38 3.561 9.333 5.808 1.00 0.00 O ATOM 515 CB LYS A 38 2.257 6.494 5.295 1.00 0.00 C ATOM 516 CG LYS A 38 2.231 4.990 5.080 1.00 0.00 C ATOM 517 CD LYS A 38 0.899 4.391 5.497 1.00 0.00 C ATOM 518 CE LYS A 38 0.850 2.895 5.223 1.00 0.00 C ATOM 519 NZ LYS A 38 -0.028 2.182 6.191 1.00 0.00 N ATOM 0 H LYS A 38 4.622 7.072 6.571 1.00 0.00 H new ATOM 0 HA LYS A 38 3.722 6.839 3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.150 6.702 6.360 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.397 6.939 4.795 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.418 4.768 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.035 4.526 5.651 1.00 0.00 H new ATOM 0 HD2 LYS A 38 0.734 4.573 6.559 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.091 4.887 4.959 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.488 2.723 4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.858 2.483 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.404 1.319 5.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.522 1.926 7.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.816 2.802 6.466 1.00 0.00 H new ATOM 533 N GLN A 39 2.988 9.230 3.634 1.00 0.00 N ATOM 534 CA GLN A 39 2.788 10.669 3.505 1.00 0.00 C ATOM 535 C GLN A 39 1.338 10.988 3.156 1.00 0.00 C ATOM 536 O GLN A 39 0.783 10.435 2.207 1.00 0.00 O ATOM 537 CB GLN A 39 3.721 11.241 2.436 1.00 0.00 C ATOM 538 CG GLN A 39 5.148 11.442 2.918 1.00 0.00 C ATOM 539 CD GLN A 39 5.914 12.443 2.075 1.00 0.00 C ATOM 540 OE1 GLN A 39 5.328 13.181 1.283 1.00 0.00 O ATOM 541 NE2 GLN A 39 7.231 12.473 2.243 1.00 0.00 N ATOM 0 H GLN A 39 2.818 8.702 2.778 1.00 0.00 H new ATOM 0 HA GLN A 39 3.021 11.130 4.465 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.728 10.572 1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.324 12.197 2.093 1.00 0.00 H new ATOM 0 HG2 GLN A 39 5.133 11.781 3.954 1.00 0.00 H new ATOM 0 HG3 GLN A 39 5.670 10.485 2.903 1.00 0.00 H new ATOM 0 HE21 GLN A 39 7.674 11.843 2.911 1.00 0.00 H new ATOM 0 HE22 GLN A 39 7.799 13.127 1.704 1.00 0.00 H new ATOM 550 N GLU A 40 0.731 11.883 3.930 1.00 0.00 N ATOM 551 CA GLU A 40 -0.655 12.274 3.702 1.00 0.00 C ATOM 552 C GLU A 40 -0.961 12.345 2.208 1.00 0.00 C ATOM 553 O GLU A 40 -1.971 11.815 1.745 1.00 0.00 O ATOM 554 CB GLU A 40 -0.941 13.626 4.357 1.00 0.00 C ATOM 555 CG GLU A 40 -2.421 13.902 4.563 1.00 0.00 C ATOM 556 CD GLU A 40 -2.686 15.295 5.099 1.00 0.00 C ATOM 557 OE1 GLU A 40 -2.168 16.266 4.507 1.00 0.00 O ATOM 558 OE2 GLU A 40 -3.410 15.415 6.109 1.00 0.00 O ATOM 0 H GLU A 40 1.177 12.350 4.719 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.298 11.518 4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.435 13.667 5.321 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.515 14.417 3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.945 13.775 3.616 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.831 13.166 5.255 1.00 0.00 H new ATOM 565 N SER A 41 -0.082 13.004 1.460 1.00 0.00 N ATOM 566 CA SER A 41 -0.260 13.149 0.020 1.00 0.00 C ATOM 567 C SER A 41 -0.761 11.848 -0.599 1.00 0.00 C ATOM 568 O SER A 41 -1.694 11.847 -1.400 1.00 0.00 O ATOM 569 CB SER A 41 1.056 13.567 -0.638 1.00 0.00 C ATOM 570 OG SER A 41 2.107 12.685 -0.283 1.00 0.00 O ATOM 0 H SER A 41 0.761 13.446 1.827 1.00 0.00 H new ATOM 0 HA SER A 41 -1.007 13.924 -0.153 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.937 13.578 -1.721 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.311 14.582 -0.335 1.00 0.00 H new ATOM 0 HG SER A 41 2.937 12.973 -0.718 1.00 0.00 H new ATOM 576 N GLY A 42 -0.131 10.739 -0.221 1.00 0.00 N ATOM 577 CA GLY A 42 -0.525 9.446 -0.748 1.00 0.00 C ATOM 578 C GLY A 42 0.666 8.568 -1.080 1.00 0.00 C ATOM 579 O GLY A 42 0.590 7.343 -0.976 1.00 0.00 O ATOM 0 H GLY A 42 0.645 10.714 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.156 8.937 -0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.127 9.591 -1.645 1.00 0.00 H new ATOM 583 N TRP A 43 1.766 9.193 -1.482 1.00 0.00 N ATOM 584 CA TRP A 43 2.977 8.460 -1.832 1.00 0.00 C ATOM 585 C TRP A 43 3.630 7.862 -0.590 1.00 0.00 C ATOM 586 O TRP A 43 4.060 8.588 0.306 1.00 0.00 O ATOM 587 CB TRP A 43 3.966 9.380 -2.549 1.00 0.00 C ATOM 588 CG TRP A 43 3.497 9.813 -3.905 1.00 0.00 C ATOM 589 CD1 TRP A 43 2.634 10.834 -4.187 1.00 0.00 C ATOM 590 CD2 TRP A 43 3.864 9.237 -5.164 1.00 0.00 C ATOM 591 NE1 TRP A 43 2.443 10.927 -5.544 1.00 0.00 N ATOM 592 CE2 TRP A 43 3.186 9.959 -6.166 1.00 0.00 C ATOM 593 CE3 TRP A 43 4.700 8.183 -5.541 1.00 0.00 C ATOM 594 CZ2 TRP A 43 3.320 9.658 -7.519 1.00 0.00 C ATOM 595 CZ3 TRP A 43 4.831 7.885 -6.884 1.00 0.00 C ATOM 596 CH2 TRP A 43 4.145 8.620 -7.860 1.00 0.00 C ATOM 0 H TRP A 43 1.845 10.206 -1.574 1.00 0.00 H new ATOM 0 HA TRP A 43 2.698 7.646 -2.501 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.142 10.263 -1.934 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.922 8.866 -2.650 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.170 11.474 -3.451 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.845 11.607 -6.013 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.234 7.612 -4.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 2.792 10.223 -8.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.473 7.071 -7.187 1.00 0.00 H new ATOM 0 HH2 TRP A 43 4.269 8.363 -8.901 1.00 0.00 H new ATOM 607 N TRP A 44 3.700 6.537 -0.544 1.00 0.00 N ATOM 608 CA TRP A 44 4.301 5.843 0.589 1.00 0.00 C ATOM 609 C TRP A 44 5.686 5.315 0.232 1.00 0.00 C ATOM 610 O TRP A 44 5.907 4.824 -0.876 1.00 0.00 O ATOM 611 CB TRP A 44 3.403 4.690 1.042 1.00 0.00 C ATOM 612 CG TRP A 44 1.992 5.111 1.322 1.00 0.00 C ATOM 613 CD1 TRP A 44 1.541 6.384 1.521 1.00 0.00 C ATOM 614 CD2 TRP A 44 0.850 4.255 1.436 1.00 0.00 C ATOM 615 NE1 TRP A 44 0.187 6.372 1.752 1.00 0.00 N ATOM 616 CE2 TRP A 44 -0.261 5.079 1.705 1.00 0.00 C ATOM 617 CE3 TRP A 44 0.657 2.875 1.336 1.00 0.00 C ATOM 618 CZ2 TRP A 44 -1.544 4.565 1.874 1.00 0.00 C ATOM 619 CZ3 TRP A 44 -0.617 2.367 1.505 1.00 0.00 C ATOM 620 CH2 TRP A 44 -1.704 3.210 1.771 1.00 0.00 C ATOM 0 H TRP A 44 3.348 5.922 -1.278 1.00 0.00 H new ATOM 0 HA TRP A 44 4.405 6.556 1.407 1.00 0.00 H new ATOM 0 HB2 TRP A 44 3.398 3.918 0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 44 3.826 4.241 1.941 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.158 7.270 1.500 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -0.391 7.193 1.930 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.488 2.217 1.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -2.383 5.213 2.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.778 1.302 1.431 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -2.687 2.782 1.897 1.00 0.00 H new ATOM 631 N TYR A 45 6.615 5.417 1.175 1.00 0.00 N ATOM 632 CA TYR A 45 7.980 4.952 0.958 1.00 0.00 C ATOM 633 C TYR A 45 8.082 3.445 1.175 1.00 0.00 C ATOM 634 O TYR A 45 7.969 2.958 2.300 1.00 0.00 O ATOM 635 CB TYR A 45 8.945 5.679 1.896 1.00 0.00 C ATOM 636 CG TYR A 45 10.380 5.658 1.423 1.00 0.00 C ATOM 637 CD1 TYR A 45 10.702 5.954 0.103 1.00 0.00 C ATOM 638 CD2 TYR A 45 11.415 5.342 2.294 1.00 0.00 C ATOM 639 CE1 TYR A 45 12.012 5.935 -0.334 1.00 0.00 C ATOM 640 CE2 TYR A 45 12.729 5.322 1.866 1.00 0.00 C ATOM 641 CZ TYR A 45 13.022 5.619 0.551 1.00 0.00 C ATOM 642 OH TYR A 45 14.329 5.599 0.121 1.00 0.00 O ATOM 0 H TYR A 45 6.448 5.818 2.098 1.00 0.00 H new ATOM 0 HA TYR A 45 8.252 5.173 -0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.622 6.714 2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.890 5.223 2.884 1.00 0.00 H new ATOM 0 HD1 TYR A 45 9.914 6.203 -0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 45 11.189 5.108 3.324 1.00 0.00 H new ATOM 0 HE1 TYR A 45 12.244 6.166 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 45 13.522 5.075 2.557 1.00 0.00 H new ATOM 0 HH TYR A 45 14.379 5.163 -0.755 1.00 0.00 H new ATOM 652 N VAL A 46 8.298 2.711 0.088 1.00 0.00 N ATOM 653 CA VAL A 46 8.417 1.259 0.157 1.00 0.00 C ATOM 654 C VAL A 46 9.862 0.817 -0.049 1.00 0.00 C ATOM 655 O VAL A 46 10.718 1.615 -0.429 1.00 0.00 O ATOM 656 CB VAL A 46 7.526 0.572 -0.894 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.088 0.491 -0.405 1.00 0.00 C ATOM 658 CG2 VAL A 46 7.606 1.308 -2.223 1.00 0.00 C ATOM 0 H VAL A 46 8.394 3.098 -0.851 1.00 0.00 H new ATOM 0 HA VAL A 46 8.087 0.961 1.152 1.00 0.00 H new ATOM 0 HB VAL A 46 7.890 -0.444 -1.045 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.474 0.002 -1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.050 -0.084 0.520 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.708 1.496 -0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 46 6.970 0.809 -2.954 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.269 2.336 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.637 1.307 -2.578 1.00 0.00 H new ATOM 668 N ARG A 47 10.125 -0.461 0.204 1.00 0.00 N ATOM 669 CA ARG A 47 11.466 -1.011 0.047 1.00 0.00 C ATOM 670 C ARG A 47 11.433 -2.305 -0.761 1.00 0.00 C ATOM 671 O ARG A 47 10.772 -3.271 -0.378 1.00 0.00 O ATOM 672 CB ARG A 47 12.099 -1.268 1.416 1.00 0.00 C ATOM 673 CG ARG A 47 13.474 -1.911 1.341 1.00 0.00 C ATOM 674 CD ARG A 47 13.890 -2.494 2.682 1.00 0.00 C ATOM 675 NE ARG A 47 14.329 -1.461 3.616 1.00 0.00 N ATOM 676 CZ ARG A 47 14.721 -1.712 4.860 1.00 0.00 C ATOM 677 NH1 ARG A 47 14.730 -2.957 5.316 1.00 0.00 N ATOM 678 NH2 ARG A 47 15.107 -0.718 5.649 1.00 0.00 N ATOM 0 H ARG A 47 9.427 -1.135 0.519 1.00 0.00 H new ATOM 0 HA ARG A 47 12.069 -0.281 -0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 47 12.178 -0.323 1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.438 -1.911 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 47 13.468 -2.698 0.587 1.00 0.00 H new ATOM 0 HG3 ARG A 47 14.207 -1.170 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 47 13.053 -3.041 3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 47 14.696 -3.212 2.531 1.00 0.00 H new ATOM 0 HE ARG A 47 14.335 -0.493 3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 47 14.436 -3.724 4.711 1.00 0.00 H new ATOM 0 HH12 ARG A 47 15.031 -3.148 6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 47 15.103 0.241 5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 47 15.408 -0.912 6.604 1.00 0.00 H new ATOM 692 N PHE A 48 12.149 -2.316 -1.880 1.00 0.00 N ATOM 693 CA PHE A 48 12.200 -3.490 -2.743 1.00 0.00 C ATOM 694 C PHE A 48 13.626 -4.022 -2.854 1.00 0.00 C ATOM 695 O PHE A 48 14.394 -3.593 -3.714 1.00 0.00 O ATOM 696 CB PHE A 48 11.660 -3.151 -4.134 1.00 0.00 C ATOM 697 CG PHE A 48 11.483 -4.353 -5.018 1.00 0.00 C ATOM 698 CD1 PHE A 48 10.722 -5.432 -4.598 1.00 0.00 C ATOM 699 CD2 PHE A 48 12.077 -4.403 -6.268 1.00 0.00 C ATOM 700 CE1 PHE A 48 10.558 -6.539 -5.409 1.00 0.00 C ATOM 701 CE2 PHE A 48 11.917 -5.507 -7.084 1.00 0.00 C ATOM 702 CZ PHE A 48 11.156 -6.576 -6.654 1.00 0.00 C ATOM 0 H PHE A 48 12.702 -1.525 -2.211 1.00 0.00 H new ATOM 0 HA PHE A 48 11.576 -4.265 -2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 48 10.701 -2.643 -4.029 1.00 0.00 H new ATOM 0 HB3 PHE A 48 12.340 -2.451 -4.618 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.252 -5.408 -3.626 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.673 -3.569 -6.609 1.00 0.00 H new ATOM 0 HE1 PHE A 48 9.963 -7.374 -5.070 1.00 0.00 H new ATOM 0 HE2 PHE A 48 12.386 -5.534 -8.056 1.00 0.00 H new ATOM 0 HZ PHE A 48 11.028 -7.440 -7.290 1.00 0.00 H new ATOM 712 N GLY A 49 13.972 -4.959 -1.977 1.00 0.00 N ATOM 713 CA GLY A 49 15.304 -5.534 -1.992 1.00 0.00 C ATOM 714 C GLY A 49 16.340 -4.614 -1.377 1.00 0.00 C ATOM 715 O GLY A 49 16.212 -4.211 -0.222 1.00 0.00 O ATOM 0 H GLY A 49 13.353 -5.330 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 49 15.294 -6.479 -1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 49 15.587 -5.759 -3.020 1.00 0.00 H new ATOM 719 N GLU A 50 17.369 -4.282 -2.151 1.00 0.00 N ATOM 720 CA GLU A 50 18.432 -3.405 -1.673 1.00 0.00 C ATOM 721 C GLU A 50 18.187 -1.964 -2.111 1.00 0.00 C ATOM 722 O GLU A 50 19.125 -1.180 -2.259 1.00 0.00 O ATOM 723 CB GLU A 50 19.789 -3.884 -2.191 1.00 0.00 C ATOM 724 CG GLU A 50 20.944 -3.566 -1.256 1.00 0.00 C ATOM 725 CD GLU A 50 21.575 -2.218 -1.545 1.00 0.00 C ATOM 726 OE1 GLU A 50 21.761 -1.893 -2.737 1.00 0.00 O ATOM 727 OE2 GLU A 50 21.882 -1.487 -0.580 1.00 0.00 O ATOM 0 H GLU A 50 17.489 -4.607 -3.110 1.00 0.00 H new ATOM 0 HA GLU A 50 18.434 -3.439 -0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 50 19.748 -4.961 -2.351 1.00 0.00 H new ATOM 0 HB3 GLU A 50 19.981 -3.425 -3.161 1.00 0.00 H new ATOM 0 HG2 GLU A 50 20.588 -3.583 -0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 50 21.702 -4.344 -1.344 1.00 0.00 H new ATOM 734 N LEU A 51 16.920 -1.622 -2.317 1.00 0.00 N ATOM 735 CA LEU A 51 16.550 -0.276 -2.740 1.00 0.00 C ATOM 736 C LEU A 51 15.255 0.169 -2.068 1.00 0.00 C ATOM 737 O LEU A 51 14.473 -0.657 -1.599 1.00 0.00 O ATOM 738 CB LEU A 51 16.394 -0.222 -4.260 1.00 0.00 C ATOM 739 CG LEU A 51 17.593 -0.707 -5.076 1.00 0.00 C ATOM 740 CD1 LEU A 51 17.195 -0.934 -6.526 1.00 0.00 C ATOM 741 CD2 LEU A 51 18.739 0.289 -4.985 1.00 0.00 C ATOM 0 H LEU A 51 16.132 -2.258 -2.198 1.00 0.00 H new ATOM 0 HA LEU A 51 17.347 0.404 -2.439 1.00 0.00 H new ATOM 0 HB2 LEU A 51 15.526 -0.820 -4.537 1.00 0.00 H new ATOM 0 HB3 LEU A 51 16.177 0.807 -4.547 1.00 0.00 H new ATOM 0 HG LEU A 51 17.930 -1.656 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 51 18.061 -1.279 -7.091 1.00 0.00 H new ATOM 0 HD12 LEU A 51 16.408 -1.686 -6.574 1.00 0.00 H new ATOM 0 HD13 LEU A 51 16.831 0.000 -6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 51 19.583 -0.073 -5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 51 18.414 1.254 -5.374 1.00 0.00 H new ATOM 0 HD23 LEU A 51 19.042 0.401 -3.944 1.00 0.00 H new ATOM 753 N GLU A 52 15.034 1.479 -2.028 1.00 0.00 N ATOM 754 CA GLU A 52 13.833 2.033 -1.415 1.00 0.00 C ATOM 755 C GLU A 52 13.296 3.205 -2.231 1.00 0.00 C ATOM 756 O GLU A 52 14.017 4.161 -2.513 1.00 0.00 O ATOM 757 CB GLU A 52 14.126 2.486 0.017 1.00 0.00 C ATOM 758 CG GLU A 52 14.564 1.357 0.935 1.00 0.00 C ATOM 759 CD GLU A 52 15.334 1.853 2.143 1.00 0.00 C ATOM 760 OE1 GLU A 52 15.008 2.948 2.647 1.00 0.00 O ATOM 761 OE2 GLU A 52 16.264 1.146 2.584 1.00 0.00 O ATOM 0 H GLU A 52 15.671 2.176 -2.413 1.00 0.00 H new ATOM 0 HA GLU A 52 13.074 1.251 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 52 14.905 3.249 -0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.233 2.954 0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.686 0.805 1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 52 15.185 0.658 0.375 1.00 0.00 H new ATOM 768 N GLY A 53 12.024 3.123 -2.609 1.00 0.00 N ATOM 769 CA GLY A 53 11.411 4.182 -3.390 1.00 0.00 C ATOM 770 C GLY A 53 10.009 4.512 -2.919 1.00 0.00 C ATOM 771 O GLY A 53 9.414 3.763 -2.144 1.00 0.00 O ATOM 0 H GLY A 53 11.407 2.342 -2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 53 12.030 5.077 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.378 3.884 -4.438 1.00 0.00 H new ATOM 775 N TRP A 54 9.479 5.637 -3.387 1.00 0.00 N ATOM 776 CA TRP A 54 8.138 6.066 -3.008 1.00 0.00 C ATOM 777 C TRP A 54 7.112 5.626 -4.046 1.00 0.00 C ATOM 778 O TRP A 54 7.133 6.088 -5.187 1.00 0.00 O ATOM 779 CB TRP A 54 8.094 7.585 -2.841 1.00 0.00 C ATOM 780 CG TRP A 54 8.978 8.088 -1.739 1.00 0.00 C ATOM 781 CD1 TRP A 54 10.313 8.365 -1.821 1.00 0.00 C ATOM 782 CD2 TRP A 54 8.589 8.370 -0.391 1.00 0.00 C ATOM 783 NE1 TRP A 54 10.777 8.803 -0.604 1.00 0.00 N ATOM 784 CE2 TRP A 54 9.739 8.816 0.290 1.00 0.00 C ATOM 785 CE3 TRP A 54 7.381 8.292 0.308 1.00 0.00 C ATOM 786 CZ2 TRP A 54 9.715 9.180 1.633 1.00 0.00 C ATOM 787 CZ3 TRP A 54 7.359 8.654 1.641 1.00 0.00 C ATOM 788 CH2 TRP A 54 8.519 9.094 2.293 1.00 0.00 C ATOM 0 H TRP A 54 9.958 6.268 -4.029 1.00 0.00 H new ATOM 0 HA TRP A 54 7.889 5.596 -2.057 1.00 0.00 H new ATOM 0 HB2 TRP A 54 8.391 8.055 -3.778 1.00 0.00 H new ATOM 0 HB3 TRP A 54 7.067 7.892 -2.642 1.00 0.00 H new ATOM 0 HD1 TRP A 54 10.915 8.256 -2.711 1.00 0.00 H new ATOM 0 HE1 TRP A 54 11.739 9.075 -0.399 1.00 0.00 H new ATOM 0 HE3 TRP A 54 6.481 7.955 -0.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 10.608 9.518 2.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 6.431 8.597 2.191 1.00 0.00 H new ATOM 0 HH2 TRP A 54 8.468 9.370 3.336 1.00 0.00 H new ATOM 799 N ALA A 55 6.215 4.731 -3.644 1.00 0.00 N ATOM 800 CA ALA A 55 5.180 4.232 -4.540 1.00 0.00 C ATOM 801 C ALA A 55 3.791 4.627 -4.049 1.00 0.00 C ATOM 802 O ALA A 55 3.529 4.703 -2.848 1.00 0.00 O ATOM 803 CB ALA A 55 5.283 2.720 -4.675 1.00 0.00 C ATOM 0 H ALA A 55 6.185 4.337 -2.704 1.00 0.00 H new ATOM 0 HA ALA A 55 5.333 4.685 -5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.504 2.361 -5.347 1.00 0.00 H new ATOM 0 HB2 ALA A 55 6.260 2.457 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.159 2.258 -3.696 1.00 0.00 H new ATOM 809 N PRO A 56 2.879 4.885 -4.997 1.00 0.00 N ATOM 810 CA PRO A 56 1.501 5.278 -4.685 1.00 0.00 C ATOM 811 C PRO A 56 0.695 4.132 -4.083 1.00 0.00 C ATOM 812 O PRO A 56 0.794 2.989 -4.529 1.00 0.00 O ATOM 813 CB PRO A 56 0.928 5.677 -6.047 1.00 0.00 C ATOM 814 CG PRO A 56 1.742 4.918 -7.037 1.00 0.00 C ATOM 815 CD PRO A 56 3.121 4.815 -6.448 1.00 0.00 C ATOM 0 HA PRO A 56 1.462 6.075 -3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.129 5.420 -6.123 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.007 6.752 -6.210 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.319 3.929 -7.214 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.766 5.431 -7.998 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.609 3.882 -6.729 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.765 5.627 -6.788 1.00 0.00 H new ATOM 823 N SER A 57 -0.104 4.446 -3.068 1.00 0.00 N ATOM 824 CA SER A 57 -0.925 3.441 -2.403 1.00 0.00 C ATOM 825 C SER A 57 -1.963 2.865 -3.362 1.00 0.00 C ATOM 826 O SER A 57 -2.544 1.811 -3.106 1.00 0.00 O ATOM 827 CB SER A 57 -1.623 4.048 -1.184 1.00 0.00 C ATOM 828 OG SER A 57 -2.685 4.899 -1.575 1.00 0.00 O ATOM 0 H SER A 57 -0.200 5.388 -2.688 1.00 0.00 H new ATOM 0 HA SER A 57 -0.271 2.633 -2.075 1.00 0.00 H new ATOM 0 HB2 SER A 57 -2.007 3.251 -0.547 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.902 4.610 -0.591 1.00 0.00 H new ATOM 0 HG SER A 57 -3.214 5.145 -0.787 1.00 0.00 H new ATOM 834 N HIS A 58 -2.189 3.566 -4.469 1.00 0.00 N ATOM 835 CA HIS A 58 -3.156 3.126 -5.468 1.00 0.00 C ATOM 836 C HIS A 58 -2.723 1.805 -6.097 1.00 0.00 C ATOM 837 O HIS A 58 -3.559 0.988 -6.486 1.00 0.00 O ATOM 838 CB HIS A 58 -3.321 4.191 -6.553 1.00 0.00 C ATOM 839 CG HIS A 58 -3.595 5.560 -6.011 1.00 0.00 C ATOM 840 ND1 HIS A 58 -2.629 6.339 -5.411 1.00 0.00 N ATOM 841 CD2 HIS A 58 -4.735 6.289 -5.983 1.00 0.00 C ATOM 842 CE1 HIS A 58 -3.163 7.488 -5.035 1.00 0.00 C ATOM 843 NE2 HIS A 58 -4.441 7.483 -5.372 1.00 0.00 N ATOM 0 H HIS A 58 -1.716 4.440 -4.696 1.00 0.00 H new ATOM 0 HA HIS A 58 -4.114 2.975 -4.970 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.416 4.224 -7.159 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -4.137 3.901 -7.214 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.697 5.988 -6.370 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -2.644 8.294 -4.537 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -5.101 8.242 -5.205 1.00 0.00 H new ATOM 852 N TYR A 59 -1.414 1.603 -6.195 1.00 0.00 N ATOM 853 CA TYR A 59 -0.871 0.383 -6.780 1.00 0.00 C ATOM 854 C TYR A 59 -0.801 -0.734 -5.743 1.00 0.00 C ATOM 855 O TYR A 59 -1.031 -1.903 -6.055 1.00 0.00 O ATOM 856 CB TYR A 59 0.520 0.645 -7.358 1.00 0.00 C ATOM 857 CG TYR A 59 0.502 1.446 -8.640 1.00 0.00 C ATOM 858 CD1 TYR A 59 -0.074 2.710 -8.684 1.00 0.00 C ATOM 859 CD2 TYR A 59 1.059 0.940 -9.808 1.00 0.00 C ATOM 860 CE1 TYR A 59 -0.094 3.446 -9.853 1.00 0.00 C ATOM 861 CE2 TYR A 59 1.045 1.669 -10.981 1.00 0.00 C ATOM 862 CZ TYR A 59 0.467 2.921 -10.999 1.00 0.00 C ATOM 863 OH TYR A 59 0.450 3.650 -12.166 1.00 0.00 O ATOM 0 H TYR A 59 -0.709 2.268 -5.877 1.00 0.00 H new ATOM 0 HA TYR A 59 -1.537 0.068 -7.583 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.118 1.175 -6.617 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.013 -0.309 -7.543 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.514 3.124 -7.789 1.00 0.00 H new ATOM 0 HD2 TYR A 59 1.511 -0.041 -9.798 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.546 4.427 -9.870 1.00 0.00 H new ATOM 0 HE2 TYR A 59 1.484 1.261 -11.879 1.00 0.00 H new ATOM 0 HH TYR A 59 0.887 3.138 -12.878 1.00 0.00 H new ATOM 873 N LEU A 60 -0.481 -0.366 -4.507 1.00 0.00 N ATOM 874 CA LEU A 60 -0.381 -1.335 -3.422 1.00 0.00 C ATOM 875 C LEU A 60 -1.762 -1.824 -2.998 1.00 0.00 C ATOM 876 O LEU A 60 -2.724 -1.056 -2.976 1.00 0.00 O ATOM 877 CB LEU A 60 0.343 -0.716 -2.225 1.00 0.00 C ATOM 878 CG LEU A 60 1.749 -0.178 -2.494 1.00 0.00 C ATOM 879 CD1 LEU A 60 2.290 0.540 -1.268 1.00 0.00 C ATOM 880 CD2 LEU A 60 2.681 -1.307 -2.908 1.00 0.00 C ATOM 0 H LEU A 60 -0.286 0.597 -4.232 1.00 0.00 H new ATOM 0 HA LEU A 60 0.191 -2.190 -3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -0.268 0.100 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 60 0.408 -1.467 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 60 1.692 0.539 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.291 0.916 -1.479 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.635 1.374 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.332 -0.154 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.677 -0.906 -3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.732 -2.048 -2.110 1.00 0.00 H new ATOM 0 HD23 LEU A 60 2.302 -1.777 -3.816 1.00 0.00 H new ATOM 892 N VAL A 61 -1.853 -3.106 -2.662 1.00 0.00 N ATOM 893 CA VAL A 61 -3.116 -3.697 -2.235 1.00 0.00 C ATOM 894 C VAL A 61 -3.327 -3.521 -0.736 1.00 0.00 C ATOM 895 O VAL A 61 -2.513 -3.967 0.074 1.00 0.00 O ATOM 896 CB VAL A 61 -3.177 -5.198 -2.578 1.00 0.00 C ATOM 897 CG1 VAL A 61 -4.456 -5.818 -2.036 1.00 0.00 C ATOM 898 CG2 VAL A 61 -3.070 -5.405 -4.081 1.00 0.00 C ATOM 0 H VAL A 61 -1.067 -3.756 -2.677 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.907 -3.176 -2.774 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.331 -5.696 -2.104 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -4.482 -6.878 -2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -4.486 -5.702 -0.953 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -5.318 -5.319 -2.479 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.115 -6.471 -4.306 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -3.895 -4.894 -4.578 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.124 -4.998 -4.438 1.00 0.00 H new