USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 638 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 41 LYS NZ :NH3+ -118:sc= -0.002 (180deg=0) USER MOD Set 1.2: A 80 MET CE :methyl -149:sc= -0.918 (180deg=-1.15) USER MOD Set 2.1: A 42 LYS NZ :NH3+ 164:sc= -0.144 (180deg=-0.594) USER MOD Set 2.2: A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 110:sc= -0.149 USER MOD Single : A 13 GLN : amide:sc= -0.381 K(o=-0.38,f=-1.7!) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.106 (180deg=-0.417) USER MOD Single : A 17 THR OG1 : rot 140:sc= -0.342 USER MOD Single : A 18 LYS NZ :NH3+ -119:sc= 1.18 (180deg=-1.58!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.553 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 CYS SG : rot 9:sc= -0.329 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0401 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 150:sc= 0.55 (180deg=0.186) USER MOD Single : A 57 GLN : amide:sc= 1.22 K(o=1.2,f=-0.036) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0417 USER MOD Single : A 62 CYS SG : rot -47:sc= -1.09 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 HIS : no HE2:sc= -0.148 X(o=-0.15,f=-0.19) USER MOD Single : A 70 SER OG : rot 32:sc= 0.33 USER MOD Single : A 77 TYR OH : rot 150:sc= -0.765 USER MOD Single : A 78 SER OG : rot -170:sc= 0 USER MOD Single : A 79 CYS SG : rot 127:sc= -0.243 USER MOD Single : A 81 CYS SG : rot -74:sc= -4.12! USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 86 THR OG1 : rot 120:sc= -0.221 USER MOD Single : A 87 SER OG : rot 180:sc= 0 USER MOD Single : A 89 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N ALA A 9 11.406 24.240 -2.598 1.00 0.00 N ATOM 81 CA ALA A 9 10.901 23.621 -1.378 1.00 0.00 C ATOM 82 C ALA A 9 11.777 22.447 -0.955 1.00 0.00 C ATOM 83 O ALA A 9 12.163 21.619 -1.781 1.00 0.00 O ATOM 84 CB ALA A 9 9.462 23.166 -1.574 1.00 0.00 C ATOM 0 HA ALA A 9 10.930 24.366 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.098 22.706 -0.656 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.839 24.026 -1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.417 22.440 -2.386 1.00 0.00 H new ATOM 90 N ARG A 10 12.088 22.381 0.335 1.00 0.00 N ATOM 91 CA ARG A 10 12.920 21.309 0.867 1.00 0.00 C ATOM 92 C ARG A 10 12.163 20.503 1.918 1.00 0.00 C ATOM 93 O ARG A 10 11.323 21.040 2.640 1.00 0.00 O ATOM 94 CB ARG A 10 14.202 21.882 1.474 1.00 0.00 C ATOM 95 CG ARG A 10 13.954 22.826 2.639 1.00 0.00 C ATOM 96 CD ARG A 10 15.116 22.817 3.620 1.00 0.00 C ATOM 97 NE ARG A 10 14.907 23.750 4.724 1.00 0.00 N ATOM 98 CZ ARG A 10 15.761 23.899 5.731 1.00 0.00 C ATOM 99 NH1 ARG A 10 16.875 23.182 5.773 1.00 0.00 N ATOM 100 NH2 ARG A 10 15.501 24.769 6.699 1.00 0.00 N ATOM 0 H ARG A 10 11.776 23.058 1.032 1.00 0.00 H new ATOM 0 HA ARG A 10 13.182 20.644 0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 10 14.833 21.060 1.811 1.00 0.00 H new ATOM 0 HB3 ARG A 10 14.756 22.412 0.699 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.802 23.838 2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.039 22.536 3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.248 21.810 4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.036 23.076 3.095 1.00 0.00 H new ATOM 0 HE ARG A 10 14.060 24.318 4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.079 22.513 5.031 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.528 23.299 6.548 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.645 25.323 6.670 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.157 24.883 7.472 1.00 0.00 H new ATOM 114 N PHE A 11 12.466 19.211 1.998 1.00 0.00 N ATOM 115 CA PHE A 11 11.813 18.331 2.959 1.00 0.00 C ATOM 116 C PHE A 11 12.156 18.737 4.389 1.00 0.00 C ATOM 117 O PHE A 11 13.278 19.157 4.676 1.00 0.00 O ATOM 118 CB PHE A 11 12.228 16.878 2.716 1.00 0.00 C ATOM 119 CG PHE A 11 11.522 16.240 1.555 1.00 0.00 C ATOM 120 CD1 PHE A 11 10.196 15.853 1.660 1.00 0.00 C ATOM 121 CD2 PHE A 11 12.185 16.025 0.357 1.00 0.00 C ATOM 122 CE1 PHE A 11 9.543 15.265 0.593 1.00 0.00 C ATOM 123 CE2 PHE A 11 11.538 15.438 -0.713 1.00 0.00 C ATOM 124 CZ PHE A 11 10.215 15.057 -0.595 1.00 0.00 C ATOM 0 H PHE A 11 13.160 18.751 1.409 1.00 0.00 H new ATOM 0 HA PHE A 11 10.735 18.422 2.823 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.303 16.840 2.543 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.029 16.296 3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.666 16.013 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 11 13.219 16.320 0.259 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.509 14.969 0.688 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.066 15.277 -1.641 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.708 14.597 -1.430 1.00 0.00 H new ATOM 134 N THR A 12 11.182 18.611 5.285 1.00 0.00 N ATOM 135 CA THR A 12 11.379 18.966 6.684 1.00 0.00 C ATOM 136 C THR A 12 11.269 17.740 7.583 1.00 0.00 C ATOM 137 O THR A 12 11.881 17.685 8.649 1.00 0.00 O ATOM 138 CB THR A 12 10.355 20.021 7.146 1.00 0.00 C ATOM 139 OG1 THR A 12 9.024 19.532 6.946 1.00 0.00 O ATOM 140 CG2 THR A 12 10.541 21.325 6.385 1.00 0.00 C ATOM 0 H THR A 12 10.248 18.265 5.066 1.00 0.00 H new ATOM 0 HA THR A 12 12.382 19.384 6.765 1.00 0.00 H new ATOM 0 HB THR A 12 10.516 20.212 8.207 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.608 19.350 7.815 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.807 22.054 6.728 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.545 21.710 6.562 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.404 21.147 5.318 1.00 0.00 H new ATOM 148 N GLN A 13 10.485 16.760 7.146 1.00 0.00 N ATOM 149 CA GLN A 13 10.295 15.534 7.913 1.00 0.00 C ATOM 150 C GLN A 13 10.585 14.306 7.057 1.00 0.00 C ATOM 151 O GLN A 13 9.796 13.947 6.182 1.00 0.00 O ATOM 152 CB GLN A 13 8.868 15.465 8.460 1.00 0.00 C ATOM 153 CG GLN A 13 8.711 16.098 9.833 1.00 0.00 C ATOM 154 CD GLN A 13 7.385 15.759 10.484 1.00 0.00 C ATOM 155 OE1 GLN A 13 6.322 16.124 9.980 1.00 0.00 O ATOM 156 NE2 GLN A 13 7.440 15.057 11.609 1.00 0.00 N ATOM 0 H GLN A 13 9.971 16.791 6.265 1.00 0.00 H new ATOM 0 HA GLN A 13 10.996 15.545 8.748 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.196 15.962 7.761 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.558 14.421 8.513 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.524 15.764 10.478 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.800 17.181 9.742 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.343 14.776 11.991 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.579 14.799 12.092 1.00 0.00 H new ATOM 165 N ASP A 14 11.720 13.666 7.313 1.00 0.00 N ATOM 166 CA ASP A 14 12.114 12.477 6.566 1.00 0.00 C ATOM 167 C ASP A 14 10.906 11.590 6.281 1.00 0.00 C ATOM 168 O ASP A 14 10.179 11.199 7.196 1.00 0.00 O ATOM 169 CB ASP A 14 13.170 11.688 7.341 1.00 0.00 C ATOM 170 CG ASP A 14 14.129 12.589 8.094 1.00 0.00 C ATOM 171 OD1 ASP A 14 14.958 13.253 7.437 1.00 0.00 O ATOM 172 OD2 ASP A 14 14.051 12.631 9.340 1.00 0.00 O ATOM 0 H ASP A 14 12.384 13.951 8.033 1.00 0.00 H new ATOM 0 HA ASP A 14 12.538 12.799 5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.675 11.019 8.045 1.00 0.00 H new ATOM 0 HB3 ASP A 14 13.732 11.062 6.648 1.00 0.00 H new ATOM 177 N LEU A 15 10.696 11.277 5.008 1.00 0.00 N ATOM 178 CA LEU A 15 9.575 10.436 4.601 1.00 0.00 C ATOM 179 C LEU A 15 9.658 9.062 5.258 1.00 0.00 C ATOM 180 O LEU A 15 10.747 8.521 5.454 1.00 0.00 O ATOM 181 CB LEU A 15 9.550 10.286 3.079 1.00 0.00 C ATOM 182 CG LEU A 15 8.262 9.719 2.481 1.00 0.00 C ATOM 183 CD1 LEU A 15 8.082 10.198 1.049 1.00 0.00 C ATOM 184 CD2 LEU A 15 8.270 8.199 2.541 1.00 0.00 C ATOM 0 H LEU A 15 11.287 11.593 4.239 1.00 0.00 H new ATOM 0 HA LEU A 15 8.654 10.919 4.927 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.733 11.264 2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.378 9.642 2.784 1.00 0.00 H new ATOM 0 HG LEU A 15 7.420 10.081 3.071 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.160 9.784 0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.029 11.287 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.927 9.867 0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.346 7.813 2.111 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.120 7.817 1.976 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.350 7.876 3.579 1.00 0.00 H new ATOM 196 N LYS A 16 8.502 8.502 5.594 1.00 0.00 N ATOM 197 CA LYS A 16 8.442 7.189 6.226 1.00 0.00 C ATOM 198 C LYS A 16 7.322 6.346 5.624 1.00 0.00 C ATOM 199 O LYS A 16 6.493 6.847 4.864 1.00 0.00 O ATOM 200 CB LYS A 16 8.230 7.335 7.734 1.00 0.00 C ATOM 201 CG LYS A 16 9.524 7.391 8.528 1.00 0.00 C ATOM 202 CD LYS A 16 10.263 6.064 8.484 1.00 0.00 C ATOM 203 CE LYS A 16 9.423 4.939 9.069 1.00 0.00 C ATOM 204 NZ LYS A 16 8.876 5.293 10.408 1.00 0.00 N ATOM 0 H LYS A 16 7.592 8.937 5.439 1.00 0.00 H new ATOM 0 HA LYS A 16 9.391 6.683 6.046 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.657 8.242 7.926 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.631 6.497 8.091 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.163 8.178 8.128 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.306 7.653 9.563 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.525 5.826 7.453 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.198 6.148 9.039 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.602 4.709 8.391 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.030 4.038 9.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.486 4.441 10.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.636 5.682 11.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.124 6.003 10.299 1.00 0.00 H new ATOM 218 N THR A 17 7.303 5.062 5.968 1.00 0.00 N ATOM 219 CA THR A 17 6.286 4.150 5.462 1.00 0.00 C ATOM 220 C THR A 17 5.772 3.232 6.566 1.00 0.00 C ATOM 221 O THR A 17 6.215 3.313 7.712 1.00 0.00 O ATOM 222 CB THR A 17 6.828 3.289 4.306 1.00 0.00 C ATOM 223 OG1 THR A 17 5.811 2.394 3.842 1.00 0.00 O ATOM 224 CG2 THR A 17 8.046 2.493 4.749 1.00 0.00 C ATOM 0 H THR A 17 7.981 4.630 6.596 1.00 0.00 H new ATOM 0 HA THR A 17 5.466 4.766 5.093 1.00 0.00 H new ATOM 0 HB THR A 17 7.123 3.955 3.495 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.844 2.340 2.864 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.411 1.893 3.916 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.830 3.178 5.074 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.771 1.838 5.576 1.00 0.00 H new ATOM 232 N LYS A 18 4.834 2.359 6.215 1.00 0.00 N ATOM 233 CA LYS A 18 4.260 1.424 7.175 1.00 0.00 C ATOM 234 C LYS A 18 4.387 -0.012 6.678 1.00 0.00 C ATOM 235 O LYS A 18 4.719 -0.249 5.517 1.00 0.00 O ATOM 236 CB LYS A 18 2.788 1.759 7.427 1.00 0.00 C ATOM 237 CG LYS A 18 1.887 1.471 6.239 1.00 0.00 C ATOM 238 CD LYS A 18 1.316 0.064 6.300 1.00 0.00 C ATOM 239 CE LYS A 18 -0.021 0.036 7.025 1.00 0.00 C ATOM 240 NZ LYS A 18 -0.291 -1.293 7.640 1.00 0.00 N ATOM 0 H LYS A 18 4.455 2.280 5.271 1.00 0.00 H new ATOM 0 HA LYS A 18 4.813 1.517 8.110 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.436 1.188 8.286 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.704 2.814 7.689 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.072 2.195 6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.451 1.596 5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.191 -0.323 5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.021 -0.594 6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.030 0.803 7.799 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.819 0.281 6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.155 -1.698 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.511 -1.930 7.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.417 -1.181 8.666 1.00 0.00 H new ATOM 254 N GLU A 19 4.120 -0.966 7.564 1.00 0.00 N ATOM 255 CA GLU A 19 4.204 -2.379 7.214 1.00 0.00 C ATOM 256 C GLU A 19 2.813 -2.993 7.091 1.00 0.00 C ATOM 257 O GLU A 19 1.952 -2.783 7.945 1.00 0.00 O ATOM 258 CB GLU A 19 5.019 -3.140 8.262 1.00 0.00 C ATOM 259 CG GLU A 19 4.452 -3.034 9.668 1.00 0.00 C ATOM 260 CD GLU A 19 5.024 -1.861 10.441 1.00 0.00 C ATOM 261 OE1 GLU A 19 5.791 -1.077 9.845 1.00 0.00 O ATOM 262 OE2 GLU A 19 4.704 -1.728 11.640 1.00 0.00 O ATOM 0 H GLU A 19 3.844 -0.786 8.529 1.00 0.00 H new ATOM 0 HA GLU A 19 4.704 -2.458 6.248 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.070 -4.191 7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.041 -2.760 8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.368 -2.933 9.612 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.659 -3.957 10.210 1.00 0.00 H new ATOM 269 N ALA A 20 2.600 -3.753 6.021 1.00 0.00 N ATOM 270 CA ALA A 20 1.315 -4.399 5.786 1.00 0.00 C ATOM 271 C ALA A 20 1.498 -5.765 5.134 1.00 0.00 C ATOM 272 O ALA A 20 2.589 -6.104 4.677 1.00 0.00 O ATOM 273 CB ALA A 20 0.429 -3.514 4.922 1.00 0.00 C ATOM 0 H ALA A 20 3.301 -3.936 5.303 1.00 0.00 H new ATOM 0 HA ALA A 20 0.830 -4.548 6.751 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.527 -4.009 4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.262 -2.563 5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.917 -3.335 3.964 1.00 0.00 H new ATOM 279 N SER A 21 0.423 -6.546 5.095 1.00 0.00 N ATOM 280 CA SER A 21 0.467 -7.878 4.502 1.00 0.00 C ATOM 281 C SER A 21 -0.037 -7.849 3.063 1.00 0.00 C ATOM 282 O SER A 21 -0.843 -6.995 2.694 1.00 0.00 O ATOM 283 CB SER A 21 -0.372 -8.855 5.329 1.00 0.00 C ATOM 284 OG SER A 21 0.145 -8.987 6.641 1.00 0.00 O ATOM 0 H SER A 21 -0.489 -6.280 5.467 1.00 0.00 H new ATOM 0 HA SER A 21 1.504 -8.213 4.498 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.403 -8.505 5.375 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.387 -9.830 4.841 1.00 0.00 H new ATOM 0 HG SER A 21 -0.409 -9.615 7.149 1.00 0.00 H new ATOM 290 N GLU A 22 0.444 -8.788 2.255 1.00 0.00 N ATOM 291 CA GLU A 22 0.043 -8.870 0.855 1.00 0.00 C ATOM 292 C GLU A 22 -1.446 -8.577 0.698 1.00 0.00 C ATOM 293 O GLU A 22 -2.277 -9.118 1.426 1.00 0.00 O ATOM 294 CB GLU A 22 0.364 -10.255 0.289 1.00 0.00 C ATOM 295 CG GLU A 22 1.780 -10.380 -0.247 1.00 0.00 C ATOM 296 CD GLU A 22 2.028 -11.707 -0.936 1.00 0.00 C ATOM 297 OE1 GLU A 22 1.700 -12.755 -0.342 1.00 0.00 O ATOM 298 OE2 GLU A 22 2.550 -11.698 -2.071 1.00 0.00 O ATOM 0 H GLU A 22 1.112 -9.502 2.545 1.00 0.00 H new ATOM 0 HA GLU A 22 0.604 -8.119 0.298 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.213 -11.001 1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.340 -10.483 -0.511 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.971 -9.569 -0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.487 -10.264 0.574 1.00 0.00 H new ATOM 305 N GLY A 23 -1.776 -7.715 -0.259 1.00 0.00 N ATOM 306 CA GLY A 23 -3.165 -7.364 -0.495 1.00 0.00 C ATOM 307 C GLY A 23 -3.569 -6.087 0.216 1.00 0.00 C ATOM 308 O GLY A 23 -4.356 -5.300 -0.308 1.00 0.00 O ATOM 0 H GLY A 23 -1.107 -7.253 -0.875 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.330 -7.248 -1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.805 -8.181 -0.160 1.00 0.00 H new ATOM 312 N ALA A 24 -3.029 -5.882 1.413 1.00 0.00 N ATOM 313 CA ALA A 24 -3.338 -4.692 2.196 1.00 0.00 C ATOM 314 C ALA A 24 -2.926 -3.425 1.454 1.00 0.00 C ATOM 315 O ALA A 24 -2.491 -3.479 0.303 1.00 0.00 O ATOM 316 CB ALA A 24 -2.650 -4.759 3.551 1.00 0.00 C ATOM 0 H ALA A 24 -2.376 -6.524 1.861 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.417 -4.658 2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.889 -3.864 4.125 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.996 -5.640 4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.571 -4.821 3.409 1.00 0.00 H new ATOM 322 N THR A 25 -3.065 -2.283 2.120 1.00 0.00 N ATOM 323 CA THR A 25 -2.709 -1.001 1.524 1.00 0.00 C ATOM 324 C THR A 25 -1.830 -0.183 2.462 1.00 0.00 C ATOM 325 O THR A 25 -2.214 0.103 3.596 1.00 0.00 O ATOM 326 CB THR A 25 -3.963 -0.180 1.167 1.00 0.00 C ATOM 327 OG1 THR A 25 -4.728 -0.864 0.168 1.00 0.00 O ATOM 328 CG2 THR A 25 -3.579 1.202 0.661 1.00 0.00 C ATOM 0 H THR A 25 -3.422 -2.220 3.073 1.00 0.00 H new ATOM 0 HA THR A 25 -2.155 -1.220 0.611 1.00 0.00 H new ATOM 0 HB THR A 25 -4.564 -0.065 2.069 1.00 0.00 H new ATOM 0 HG1 THR A 25 -5.524 -0.337 -0.052 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.481 1.763 0.415 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.022 1.731 1.434 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.959 1.104 -0.230 1.00 0.00 H new ATOM 336 N ALA A 26 -0.649 0.192 1.983 1.00 0.00 N ATOM 337 CA ALA A 26 0.284 0.980 2.779 1.00 0.00 C ATOM 338 C ALA A 26 -0.083 2.460 2.749 1.00 0.00 C ATOM 339 O ALA A 26 -0.966 2.877 1.998 1.00 0.00 O ATOM 340 CB ALA A 26 1.707 0.777 2.279 1.00 0.00 C ATOM 0 H ALA A 26 -0.315 -0.037 1.047 1.00 0.00 H new ATOM 0 HA ALA A 26 0.221 0.638 3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.393 1.371 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.974 -0.277 2.358 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.775 1.091 1.237 1.00 0.00 H new ATOM 346 N THR A 27 0.599 3.251 3.570 1.00 0.00 N ATOM 347 CA THR A 27 0.344 4.684 3.639 1.00 0.00 C ATOM 348 C THR A 27 1.586 5.443 4.091 1.00 0.00 C ATOM 349 O THR A 27 1.944 5.423 5.270 1.00 0.00 O ATOM 350 CB THR A 27 -0.817 5.002 4.602 1.00 0.00 C ATOM 351 OG1 THR A 27 -1.969 4.228 4.251 1.00 0.00 O ATOM 352 CG2 THR A 27 -1.162 6.483 4.562 1.00 0.00 C ATOM 0 H THR A 27 1.333 2.923 4.197 1.00 0.00 H new ATOM 0 HA THR A 27 0.072 5.005 2.634 1.00 0.00 H new ATOM 0 HB THR A 27 -0.503 4.746 5.614 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.702 4.434 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.984 6.684 5.249 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.291 7.068 4.857 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.459 6.760 3.551 1.00 0.00 H new ATOM 360 N LEU A 28 2.239 6.113 3.149 1.00 0.00 N ATOM 361 CA LEU A 28 3.443 6.881 3.450 1.00 0.00 C ATOM 362 C LEU A 28 3.117 8.361 3.619 1.00 0.00 C ATOM 363 O LEU A 28 2.235 8.892 2.945 1.00 0.00 O ATOM 364 CB LEU A 28 4.479 6.699 2.340 1.00 0.00 C ATOM 365 CG LEU A 28 4.868 5.256 2.014 1.00 0.00 C ATOM 366 CD1 LEU A 28 3.974 4.697 0.918 1.00 0.00 C ATOM 367 CD2 LEU A 28 6.331 5.177 1.604 1.00 0.00 C ATOM 0 H LEU A 28 1.956 6.141 2.170 1.00 0.00 H new ATOM 0 HA LEU A 28 3.856 6.509 4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.095 7.164 1.432 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.381 7.243 2.620 1.00 0.00 H new ATOM 0 HG LEU A 28 4.730 4.652 2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.265 3.670 0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.936 4.717 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.079 5.303 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.590 4.143 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.495 5.795 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.958 5.536 2.420 1.00 0.00 H new ATOM 379 N GLN A 29 3.835 9.021 4.522 1.00 0.00 N ATOM 380 CA GLN A 29 3.622 10.441 4.777 1.00 0.00 C ATOM 381 C GLN A 29 4.941 11.205 4.737 1.00 0.00 C ATOM 382 O GLN A 29 5.983 10.686 5.140 1.00 0.00 O ATOM 383 CB GLN A 29 2.945 10.640 6.134 1.00 0.00 C ATOM 384 CG GLN A 29 1.469 10.278 6.137 1.00 0.00 C ATOM 385 CD GLN A 29 0.860 10.318 7.525 1.00 0.00 C ATOM 386 OE1 GLN A 29 0.834 11.364 8.174 1.00 0.00 O ATOM 387 NE2 GLN A 29 0.366 9.176 7.988 1.00 0.00 N ATOM 0 H GLN A 29 4.569 8.596 5.089 1.00 0.00 H new ATOM 0 HA GLN A 29 2.973 10.832 3.994 1.00 0.00 H new ATOM 0 HB2 GLN A 29 3.460 10.035 6.880 1.00 0.00 H new ATOM 0 HB3 GLN A 29 3.056 11.681 6.437 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.929 10.967 5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 29 1.343 9.280 5.718 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.409 8.333 7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.056 9.142 8.916 1.00 0.00 H new ATOM 396 N CYS A 30 4.890 12.439 4.248 1.00 0.00 N ATOM 397 CA CYS A 30 6.082 13.274 4.153 1.00 0.00 C ATOM 398 C CYS A 30 5.719 14.752 4.258 1.00 0.00 C ATOM 399 O CYS A 30 4.682 15.184 3.756 1.00 0.00 O ATOM 400 CB CYS A 30 6.813 13.008 2.837 1.00 0.00 C ATOM 401 SG CYS A 30 6.084 13.840 1.406 1.00 0.00 S ATOM 0 H CYS A 30 4.036 12.883 3.911 1.00 0.00 H new ATOM 0 HA CYS A 30 6.741 13.020 4.983 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.850 13.326 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.826 11.934 2.652 1.00 0.00 H new ATOM 0 HG CYS A 30 5.172 14.675 1.808 1.00 0.00 H new ATOM 407 N GLU A 31 6.580 15.522 4.917 1.00 0.00 N ATOM 408 CA GLU A 31 6.348 16.951 5.090 1.00 0.00 C ATOM 409 C GLU A 31 7.276 17.765 4.192 1.00 0.00 C ATOM 410 O GLU A 31 8.351 17.303 3.808 1.00 0.00 O ATOM 411 CB GLU A 31 6.556 17.351 6.552 1.00 0.00 C ATOM 412 CG GLU A 31 5.757 18.575 6.968 1.00 0.00 C ATOM 413 CD GLU A 31 5.734 18.774 8.471 1.00 0.00 C ATOM 414 OE1 GLU A 31 6.778 18.541 9.115 1.00 0.00 O ATOM 415 OE2 GLU A 31 4.673 19.161 9.002 1.00 0.00 O ATOM 0 H GLU A 31 7.443 15.180 5.339 1.00 0.00 H new ATOM 0 HA GLU A 31 5.317 17.163 4.806 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.280 16.513 7.192 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.615 17.545 6.720 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.182 19.460 6.495 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.735 18.478 6.602 1.00 0.00 H new ATOM 422 N LEU A 32 6.852 18.980 3.861 1.00 0.00 N ATOM 423 CA LEU A 32 7.644 19.860 3.007 1.00 0.00 C ATOM 424 C LEU A 32 7.776 21.247 3.629 1.00 0.00 C ATOM 425 O LEU A 32 6.932 21.665 4.422 1.00 0.00 O ATOM 426 CB LEU A 32 7.005 19.968 1.622 1.00 0.00 C ATOM 427 CG LEU A 32 6.988 18.686 0.788 1.00 0.00 C ATOM 428 CD1 LEU A 32 6.082 18.849 -0.422 1.00 0.00 C ATOM 429 CD2 LEU A 32 8.398 18.312 0.356 1.00 0.00 C ATOM 0 H LEU A 32 5.965 19.378 4.170 1.00 0.00 H new ATOM 0 HA LEU A 32 8.641 19.430 2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.978 20.312 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 32 7.534 20.737 1.059 1.00 0.00 H new ATOM 0 HG LEU A 32 6.593 17.879 1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.082 17.927 -1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.067 19.068 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.446 19.669 -1.041 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.367 17.398 -0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.821 19.118 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.018 18.152 1.238 1.00 0.00 H new ATOM 441 N SER A 33 8.839 21.955 3.262 1.00 0.00 N ATOM 442 CA SER A 33 9.082 23.294 3.785 1.00 0.00 C ATOM 443 C SER A 33 7.960 24.247 3.383 1.00 0.00 C ATOM 444 O SER A 33 7.621 25.173 4.121 1.00 0.00 O ATOM 445 CB SER A 33 10.424 23.827 3.278 1.00 0.00 C ATOM 446 OG SER A 33 10.682 25.125 3.784 1.00 0.00 O ATOM 0 H SER A 33 9.545 21.624 2.605 1.00 0.00 H new ATOM 0 HA SER A 33 9.111 23.232 4.873 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.224 23.151 3.578 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.420 23.852 2.188 1.00 0.00 H new ATOM 0 HG SER A 33 11.546 25.442 3.446 1.00 0.00 H new ATOM 452 N LYS A 34 7.386 24.012 2.208 1.00 0.00 N ATOM 453 CA LYS A 34 6.301 24.847 1.706 1.00 0.00 C ATOM 454 C LYS A 34 5.544 24.139 0.586 1.00 0.00 C ATOM 455 O LYS A 34 6.081 23.250 -0.074 1.00 0.00 O ATOM 456 CB LYS A 34 6.849 26.183 1.201 1.00 0.00 C ATOM 457 CG LYS A 34 7.709 26.056 -0.045 1.00 0.00 C ATOM 458 CD LYS A 34 7.803 27.374 -0.794 1.00 0.00 C ATOM 459 CE LYS A 34 8.601 27.228 -2.081 1.00 0.00 C ATOM 460 NZ LYS A 34 8.790 28.536 -2.767 1.00 0.00 N ATOM 0 H LYS A 34 7.654 23.250 1.585 1.00 0.00 H new ATOM 0 HA LYS A 34 5.609 25.033 2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.015 26.852 0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.437 26.647 1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.709 25.723 0.234 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.290 25.293 -0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.801 27.735 -1.025 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.272 28.123 -0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.574 26.791 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.088 26.538 -2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.338 28.394 -3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.862 28.941 -3.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.302 29.187 -2.138 1.00 0.00 H new ATOM 474 N VAL A 35 4.294 24.542 0.376 1.00 0.00 N ATOM 475 CA VAL A 35 3.465 23.948 -0.666 1.00 0.00 C ATOM 476 C VAL A 35 4.182 23.958 -2.011 1.00 0.00 C ATOM 477 O VAL A 35 4.394 25.015 -2.605 1.00 0.00 O ATOM 478 CB VAL A 35 2.123 24.691 -0.806 1.00 0.00 C ATOM 479 CG1 VAL A 35 1.273 24.057 -1.896 1.00 0.00 C ATOM 480 CG2 VAL A 35 1.380 24.703 0.522 1.00 0.00 C ATOM 0 H VAL A 35 3.834 25.277 0.913 1.00 0.00 H new ATOM 0 HA VAL A 35 3.272 22.917 -0.369 1.00 0.00 H new ATOM 0 HB VAL A 35 2.327 25.723 -1.092 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.329 24.595 -1.980 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.805 24.105 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.075 23.015 -1.644 1.00 0.00 H new ATOM 0 HG21 VAL A 35 0.434 25.232 0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.186 23.679 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.987 25.207 1.274 1.00 0.00 H new ATOM 490 N ALA A 36 4.553 22.774 -2.486 1.00 0.00 N ATOM 491 CA ALA A 36 5.245 22.646 -3.763 1.00 0.00 C ATOM 492 C ALA A 36 4.938 21.305 -4.421 1.00 0.00 C ATOM 493 O ALA A 36 4.648 20.311 -3.755 1.00 0.00 O ATOM 494 CB ALA A 36 6.745 22.810 -3.570 1.00 0.00 C ATOM 0 H ALA A 36 4.386 21.890 -2.006 1.00 0.00 H new ATOM 0 HA ALA A 36 4.887 23.436 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.248 22.712 -4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.952 23.794 -3.151 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.110 22.041 -2.889 1.00 0.00 H new ATOM 500 N PRO A 37 5.001 21.274 -5.761 1.00 0.00 N ATOM 501 CA PRO A 37 4.732 20.061 -6.538 1.00 0.00 C ATOM 502 C PRO A 37 5.822 19.008 -6.365 1.00 0.00 C ATOM 503 O PRO A 37 7.011 19.308 -6.473 1.00 0.00 O ATOM 504 CB PRO A 37 4.701 20.565 -7.983 1.00 0.00 C ATOM 505 CG PRO A 37 5.538 21.797 -7.973 1.00 0.00 C ATOM 506 CD PRO A 37 5.340 22.421 -6.619 1.00 0.00 C ATOM 0 HA PRO A 37 3.811 19.571 -6.223 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.101 19.820 -8.671 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.682 20.781 -8.305 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.588 21.557 -8.142 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.235 22.481 -8.766 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.241 22.928 -6.275 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.542 23.163 -6.631 1.00 0.00 H new ATOM 514 N VAL A 38 5.409 17.774 -6.096 1.00 0.00 N ATOM 515 CA VAL A 38 6.350 16.676 -5.909 1.00 0.00 C ATOM 516 C VAL A 38 6.033 15.515 -6.844 1.00 0.00 C ATOM 517 O VAL A 38 5.011 15.519 -7.529 1.00 0.00 O ATOM 518 CB VAL A 38 6.339 16.168 -4.455 1.00 0.00 C ATOM 519 CG1 VAL A 38 6.899 17.225 -3.516 1.00 0.00 C ATOM 520 CG2 VAL A 38 4.931 15.768 -4.042 1.00 0.00 C ATOM 0 H VAL A 38 4.428 17.509 -6.003 1.00 0.00 H new ATOM 0 HA VAL A 38 7.341 17.066 -6.142 1.00 0.00 H new ATOM 0 HB VAL A 38 6.976 15.286 -4.391 1.00 0.00 H new ATOM 0 HG11 VAL A 38 6.883 16.848 -2.493 1.00 0.00 H new ATOM 0 HG12 VAL A 38 7.925 17.458 -3.801 1.00 0.00 H new ATOM 0 HG13 VAL A 38 6.291 18.127 -3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 38 4.941 15.411 -3.012 1.00 0.00 H new ATOM 0 HG22 VAL A 38 4.270 16.631 -4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 38 4.571 14.974 -4.697 1.00 0.00 H new ATOM 530 N GLU A 39 6.916 14.522 -6.866 1.00 0.00 N ATOM 531 CA GLU A 39 6.729 13.353 -7.718 1.00 0.00 C ATOM 532 C GLU A 39 7.256 12.093 -7.037 1.00 0.00 C ATOM 533 O GLU A 39 8.452 11.974 -6.769 1.00 0.00 O ATOM 534 CB GLU A 39 7.436 13.554 -9.060 1.00 0.00 C ATOM 535 CG GLU A 39 7.425 12.319 -9.945 1.00 0.00 C ATOM 536 CD GLU A 39 7.562 12.655 -11.418 1.00 0.00 C ATOM 537 OE1 GLU A 39 8.673 13.040 -11.838 1.00 0.00 O ATOM 538 OE2 GLU A 39 6.557 12.534 -12.150 1.00 0.00 O ATOM 0 H GLU A 39 7.767 14.503 -6.304 1.00 0.00 H new ATOM 0 HA GLU A 39 5.660 13.231 -7.893 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.959 14.377 -9.593 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.469 13.850 -8.876 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.240 11.658 -9.650 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.496 11.771 -9.786 1.00 0.00 H new ATOM 545 N TRP A 40 6.356 11.157 -6.760 1.00 0.00 N ATOM 546 CA TRP A 40 6.729 9.906 -6.110 1.00 0.00 C ATOM 547 C TRP A 40 7.367 8.944 -7.106 1.00 0.00 C ATOM 548 O TRP A 40 7.004 8.921 -8.282 1.00 0.00 O ATOM 549 CB TRP A 40 5.503 9.256 -5.468 1.00 0.00 C ATOM 550 CG TRP A 40 4.868 10.103 -4.407 1.00 0.00 C ATOM 551 CD1 TRP A 40 4.110 11.223 -4.598 1.00 0.00 C ATOM 552 CD2 TRP A 40 4.937 9.900 -2.992 1.00 0.00 C ATOM 553 NE1 TRP A 40 3.704 11.728 -3.386 1.00 0.00 N ATOM 554 CE2 TRP A 40 4.198 10.934 -2.385 1.00 0.00 C ATOM 555 CE3 TRP A 40 5.550 8.944 -2.177 1.00 0.00 C ATOM 556 CZ2 TRP A 40 4.058 11.037 -1.004 1.00 0.00 C ATOM 557 CZ3 TRP A 40 5.410 9.048 -0.807 1.00 0.00 C ATOM 558 CH2 TRP A 40 4.668 10.088 -0.231 1.00 0.00 C ATOM 0 H TRP A 40 5.362 11.240 -6.975 1.00 0.00 H new ATOM 0 HA TRP A 40 7.460 10.133 -5.334 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.766 9.044 -6.242 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.794 8.299 -5.034 1.00 0.00 H new ATOM 0 HD1 TRP A 40 3.866 11.649 -5.560 1.00 0.00 H new ATOM 0 HE1 TRP A 40 3.128 12.559 -3.253 1.00 0.00 H new ATOM 0 HE3 TRP A 40 6.123 8.138 -2.611 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.487 11.838 -0.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.881 8.315 -0.168 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.576 10.141 0.844 1.00 0.00 H new ATOM 569 N LYS A 41 8.320 8.151 -6.628 1.00 0.00 N ATOM 570 CA LYS A 41 9.009 7.185 -7.476 1.00 0.00 C ATOM 571 C LYS A 41 9.148 5.841 -6.768 1.00 0.00 C ATOM 572 O LYS A 41 9.281 5.783 -5.545 1.00 0.00 O ATOM 573 CB LYS A 41 10.391 7.713 -7.868 1.00 0.00 C ATOM 574 CG LYS A 41 10.390 8.527 -9.150 1.00 0.00 C ATOM 575 CD LYS A 41 11.711 8.401 -9.890 1.00 0.00 C ATOM 576 CE LYS A 41 11.648 9.063 -11.259 1.00 0.00 C ATOM 577 NZ LYS A 41 12.998 9.466 -11.742 1.00 0.00 N ATOM 0 H LYS A 41 8.633 8.158 -5.657 1.00 0.00 H new ATOM 0 HA LYS A 41 8.413 7.041 -8.377 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.779 8.329 -7.057 1.00 0.00 H new ATOM 0 HB3 LYS A 41 11.073 6.871 -7.983 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.577 8.192 -9.794 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.201 9.575 -8.917 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.505 8.858 -9.300 1.00 0.00 H new ATOM 0 HD3 LYS A 41 11.966 7.347 -10.005 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.196 8.376 -11.974 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.003 9.940 -11.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.030 10.499 -11.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.716 9.176 -11.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.192 9.005 -12.654 1.00 0.00 H new ATOM 591 N LYS A 42 9.117 4.763 -7.544 1.00 0.00 N ATOM 592 CA LYS A 42 9.242 3.419 -6.992 1.00 0.00 C ATOM 593 C LYS A 42 10.552 2.771 -7.430 1.00 0.00 C ATOM 594 O LYS A 42 10.708 1.553 -7.356 1.00 0.00 O ATOM 595 CB LYS A 42 8.060 2.552 -7.432 1.00 0.00 C ATOM 596 CG LYS A 42 8.018 1.193 -6.756 1.00 0.00 C ATOM 597 CD LYS A 42 6.652 0.543 -6.897 1.00 0.00 C ATOM 598 CE LYS A 42 6.710 -0.947 -6.596 1.00 0.00 C ATOM 599 NZ LYS A 42 5.528 -1.670 -7.142 1.00 0.00 N ATOM 0 H LYS A 42 9.006 4.794 -8.558 1.00 0.00 H new ATOM 0 HA LYS A 42 9.241 3.498 -5.905 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.132 3.083 -7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.106 2.410 -8.512 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.777 0.545 -7.193 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.262 1.303 -5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.947 1.025 -6.220 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.278 0.697 -7.909 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.621 -1.368 -7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.762 -1.098 -5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.724 -2.691 -7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.701 -1.488 -6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.333 -1.337 -8.108 1.00 0.00 H new ATOM 613 N GLY A 43 11.492 3.595 -7.885 1.00 0.00 N ATOM 614 CA GLY A 43 12.776 3.083 -8.326 1.00 0.00 C ATOM 615 C GLY A 43 13.343 3.868 -9.492 1.00 0.00 C ATOM 616 O GLY A 43 13.204 5.089 -9.573 1.00 0.00 O ATOM 0 H GLY A 43 11.387 4.607 -7.956 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.481 3.113 -7.495 1.00 0.00 H new ATOM 0 HA3 GLY A 43 12.667 2.037 -8.614 1.00 0.00 H new ATOM 620 N PRO A 44 14.001 3.160 -10.423 1.00 0.00 N ATOM 621 CA PRO A 44 14.605 3.778 -11.607 1.00 0.00 C ATOM 622 C PRO A 44 13.559 4.287 -12.593 1.00 0.00 C ATOM 623 O PRO A 44 13.895 4.774 -13.671 1.00 0.00 O ATOM 624 CB PRO A 44 15.415 2.637 -12.228 1.00 0.00 C ATOM 625 CG PRO A 44 14.737 1.395 -11.763 1.00 0.00 C ATOM 626 CD PRO A 44 14.205 1.702 -10.391 1.00 0.00 C ATOM 0 HA PRO A 44 15.202 4.653 -11.350 1.00 0.00 H new ATOM 0 HB2 PRO A 44 15.420 2.702 -13.316 1.00 0.00 H new ATOM 0 HB3 PRO A 44 16.455 2.666 -11.902 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.931 1.114 -12.440 1.00 0.00 H new ATOM 0 HG3 PRO A 44 15.434 0.558 -11.733 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.274 1.170 -10.193 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.910 1.412 -9.612 1.00 0.00 H new ATOM 634 N GLU A 45 12.290 4.171 -12.215 1.00 0.00 N ATOM 635 CA GLU A 45 11.195 4.619 -13.067 1.00 0.00 C ATOM 636 C GLU A 45 10.364 5.691 -12.367 1.00 0.00 C ATOM 637 O GLU A 45 10.615 6.031 -11.210 1.00 0.00 O ATOM 638 CB GLU A 45 10.303 3.438 -13.453 1.00 0.00 C ATOM 639 CG GLU A 45 10.730 2.747 -14.737 1.00 0.00 C ATOM 640 CD GLU A 45 11.092 3.728 -15.835 1.00 0.00 C ATOM 641 OE1 GLU A 45 10.206 4.503 -16.253 1.00 0.00 O ATOM 642 OE2 GLU A 45 12.260 3.721 -16.277 1.00 0.00 O ATOM 0 H GLU A 45 11.995 3.771 -11.324 1.00 0.00 H new ATOM 0 HA GLU A 45 11.626 5.050 -13.971 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.306 2.711 -12.641 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.277 3.789 -13.563 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.586 2.105 -14.532 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.923 2.101 -15.083 1.00 0.00 H new ATOM 649 N THR A 46 9.373 6.221 -13.077 1.00 0.00 N ATOM 650 CA THR A 46 8.506 7.255 -12.526 1.00 0.00 C ATOM 651 C THR A 46 7.093 6.728 -12.307 1.00 0.00 C ATOM 652 O THR A 46 6.565 5.978 -13.129 1.00 0.00 O ATOM 653 CB THR A 46 8.445 8.487 -13.449 1.00 0.00 C ATOM 654 OG1 THR A 46 9.745 8.764 -13.984 1.00 0.00 O ATOM 655 CG2 THR A 46 7.933 9.704 -12.694 1.00 0.00 C ATOM 0 H THR A 46 9.151 5.951 -14.035 1.00 0.00 H new ATOM 0 HA THR A 46 8.934 7.549 -11.568 1.00 0.00 H new ATOM 0 HB THR A 46 7.756 8.268 -14.265 1.00 0.00 H new ATOM 0 HG1 THR A 46 9.697 9.547 -14.571 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.899 10.561 -13.366 1.00 0.00 H new ATOM 0 HG22 THR A 46 6.932 9.501 -12.313 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.601 9.923 -11.861 1.00 0.00 H new ATOM 663 N LEU A 47 6.485 7.126 -11.195 1.00 0.00 N ATOM 664 CA LEU A 47 5.130 6.694 -10.868 1.00 0.00 C ATOM 665 C LEU A 47 4.109 7.756 -11.263 1.00 0.00 C ATOM 666 O LEU A 47 4.471 8.834 -11.735 1.00 0.00 O ATOM 667 CB LEU A 47 5.017 6.393 -9.372 1.00 0.00 C ATOM 668 CG LEU A 47 5.638 5.077 -8.903 1.00 0.00 C ATOM 669 CD1 LEU A 47 5.270 4.800 -7.454 1.00 0.00 C ATOM 670 CD2 LEU A 47 5.193 3.929 -9.797 1.00 0.00 C ATOM 0 H LEU A 47 6.908 7.747 -10.505 1.00 0.00 H new ATOM 0 HA LEU A 47 4.919 5.786 -11.433 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.485 7.209 -8.821 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.961 6.390 -9.101 1.00 0.00 H new ATOM 0 HG LEU A 47 6.722 5.165 -8.971 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.721 3.859 -7.138 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.639 5.609 -6.824 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.186 4.732 -7.360 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.645 3.000 -9.448 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.107 3.840 -9.762 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.508 4.123 -10.822 1.00 0.00 H new ATOM 682 N ARG A 48 2.833 7.444 -11.066 1.00 0.00 N ATOM 683 CA ARG A 48 1.759 8.372 -11.401 1.00 0.00 C ATOM 684 C ARG A 48 0.524 8.106 -10.546 1.00 0.00 C ATOM 685 O ARG A 48 0.397 7.045 -9.934 1.00 0.00 O ATOM 686 CB ARG A 48 1.401 8.257 -12.884 1.00 0.00 C ATOM 687 CG ARG A 48 2.198 9.193 -13.778 1.00 0.00 C ATOM 688 CD ARG A 48 1.787 10.642 -13.574 1.00 0.00 C ATOM 689 NE ARG A 48 0.615 10.996 -14.371 1.00 0.00 N ATOM 690 CZ ARG A 48 0.642 11.148 -15.691 1.00 0.00 C ATOM 691 NH1 ARG A 48 1.776 10.978 -16.357 1.00 0.00 N ATOM 692 NH2 ARG A 48 -0.466 11.470 -16.346 1.00 0.00 N ATOM 0 H ARG A 48 2.517 6.556 -10.676 1.00 0.00 H new ATOM 0 HA ARG A 48 2.110 9.384 -11.196 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.565 7.230 -13.210 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.339 8.465 -13.010 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.262 9.082 -13.566 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.050 8.915 -14.822 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.573 10.813 -12.519 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.618 11.295 -13.841 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.273 11.134 -13.888 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.629 10.730 -15.856 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.795 11.095 -17.370 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.340 11.601 -15.836 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.444 11.586 -17.359 1.00 0.00 H new ATOM 706 N ASP A 49 -0.384 9.075 -10.509 1.00 0.00 N ATOM 707 CA ASP A 49 -1.610 8.946 -9.730 1.00 0.00 C ATOM 708 C ASP A 49 -2.727 8.338 -10.572 1.00 0.00 C ATOM 709 O ASP A 49 -3.189 8.942 -11.538 1.00 0.00 O ATOM 710 CB ASP A 49 -2.044 10.310 -9.192 1.00 0.00 C ATOM 711 CG ASP A 49 -2.503 11.247 -10.293 1.00 0.00 C ATOM 712 OD1 ASP A 49 -1.637 11.793 -11.006 1.00 0.00 O ATOM 713 OD2 ASP A 49 -3.730 11.433 -10.440 1.00 0.00 O ATOM 0 H ASP A 49 -0.294 9.959 -11.010 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.409 8.281 -8.890 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.853 10.174 -8.474 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.213 10.766 -8.653 1.00 0.00 H new ATOM 756 N TYR A 53 -2.686 3.371 -7.514 1.00 0.00 N ATOM 757 CA TYR A 53 -1.820 4.270 -6.760 1.00 0.00 C ATOM 758 C TYR A 53 -2.539 5.578 -6.441 1.00 0.00 C ATOM 759 O TYR A 53 -3.131 6.205 -7.320 1.00 0.00 O ATOM 760 CB TYR A 53 -0.540 4.558 -7.546 1.00 0.00 C ATOM 761 CG TYR A 53 0.349 3.347 -7.718 1.00 0.00 C ATOM 762 CD1 TYR A 53 1.136 2.884 -6.671 1.00 0.00 C ATOM 763 CD2 TYR A 53 0.404 2.667 -8.928 1.00 0.00 C ATOM 764 CE1 TYR A 53 1.951 1.779 -6.823 1.00 0.00 C ATOM 765 CE2 TYR A 53 1.214 1.560 -9.090 1.00 0.00 C ATOM 766 CZ TYR A 53 1.986 1.120 -8.034 1.00 0.00 C ATOM 767 OH TYR A 53 2.796 0.018 -8.192 1.00 0.00 O ATOM 0 HA TYR A 53 -1.560 3.780 -5.822 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.807 4.945 -8.529 1.00 0.00 H new ATOM 0 HB3 TYR A 53 0.021 5.341 -7.036 1.00 0.00 H new ATOM 0 HD1 TYR A 53 1.110 3.397 -5.721 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.197 3.010 -9.757 1.00 0.00 H new ATOM 0 HE1 TYR A 53 2.557 1.433 -5.999 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.243 1.042 -10.037 1.00 0.00 H new ATOM 0 HH TYR A 53 2.702 -0.329 -9.104 1.00 0.00 H new ATOM 777 N SER A 54 -2.481 5.984 -5.177 1.00 0.00 N ATOM 778 CA SER A 54 -3.128 7.215 -4.739 1.00 0.00 C ATOM 779 C SER A 54 -2.128 8.140 -4.051 1.00 0.00 C ATOM 780 O SER A 54 -1.515 7.774 -3.047 1.00 0.00 O ATOM 781 CB SER A 54 -4.284 6.899 -3.789 1.00 0.00 C ATOM 782 OG SER A 54 -5.306 7.876 -3.885 1.00 0.00 O ATOM 0 H SER A 54 -1.992 5.478 -4.438 1.00 0.00 H new ATOM 0 HA SER A 54 -3.520 7.723 -5.620 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.693 5.916 -4.024 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.915 6.854 -2.764 1.00 0.00 H new ATOM 0 HG SER A 54 -6.034 7.650 -3.269 1.00 0.00 H new ATOM 788 N LEU A 55 -1.968 9.340 -4.599 1.00 0.00 N ATOM 789 CA LEU A 55 -1.043 10.319 -4.039 1.00 0.00 C ATOM 790 C LEU A 55 -1.723 11.672 -3.863 1.00 0.00 C ATOM 791 O LEU A 55 -1.917 12.412 -4.828 1.00 0.00 O ATOM 792 CB LEU A 55 0.184 10.465 -4.942 1.00 0.00 C ATOM 793 CG LEU A 55 0.621 9.204 -5.688 1.00 0.00 C ATOM 794 CD1 LEU A 55 -0.304 8.931 -6.863 1.00 0.00 C ATOM 795 CD2 LEU A 55 2.062 9.337 -6.161 1.00 0.00 C ATOM 0 H LEU A 55 -2.467 9.658 -5.430 1.00 0.00 H new ATOM 0 HA LEU A 55 -0.725 9.963 -3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.020 11.245 -5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.019 10.811 -4.333 1.00 0.00 H new ATOM 0 HG LEU A 55 0.561 8.360 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.023 8.030 -7.382 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.322 8.791 -6.500 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -0.277 9.776 -7.551 1.00 0.00 H new ATOM 0 HD21 LEU A 55 2.356 8.431 -6.690 1.00 0.00 H new ATOM 0 HD22 LEU A 55 2.147 10.192 -6.831 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.715 9.484 -5.301 1.00 0.00 H new ATOM 807 N LYS A 56 -2.081 11.992 -2.624 1.00 0.00 N ATOM 808 CA LYS A 56 -2.736 13.259 -2.319 1.00 0.00 C ATOM 809 C LYS A 56 -1.744 14.257 -1.731 1.00 0.00 C ATOM 810 O LYS A 56 -0.699 13.871 -1.207 1.00 0.00 O ATOM 811 CB LYS A 56 -3.892 13.036 -1.342 1.00 0.00 C ATOM 812 CG LYS A 56 -3.442 12.821 0.093 1.00 0.00 C ATOM 813 CD LYS A 56 -4.563 12.259 0.951 1.00 0.00 C ATOM 814 CE LYS A 56 -4.854 10.806 0.607 1.00 0.00 C ATOM 815 NZ LYS A 56 -5.907 10.228 1.486 1.00 0.00 N ATOM 0 H LYS A 56 -1.928 11.391 -1.814 1.00 0.00 H new ATOM 0 HA LYS A 56 -3.129 13.670 -3.249 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.560 13.897 -1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.469 12.170 -1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.592 12.139 0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.100 13.767 0.514 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.291 12.337 2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.465 12.855 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.171 10.736 -0.434 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.940 10.220 0.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -6.431 9.496 0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -5.464 9.805 2.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -6.563 10.979 1.782 1.00 0.00 H new ATOM 829 N GLN A 57 -2.079 15.540 -1.821 1.00 0.00 N ATOM 830 CA GLN A 57 -1.217 16.593 -1.297 1.00 0.00 C ATOM 831 C GLN A 57 -1.976 17.480 -0.316 1.00 0.00 C ATOM 832 O GLN A 57 -2.765 18.335 -0.720 1.00 0.00 O ATOM 833 CB GLN A 57 -0.656 17.439 -2.441 1.00 0.00 C ATOM 834 CG GLN A 57 0.188 18.613 -1.972 1.00 0.00 C ATOM 835 CD GLN A 57 1.235 19.023 -2.989 1.00 0.00 C ATOM 836 OE1 GLN A 57 0.934 19.200 -4.170 1.00 0.00 O ATOM 837 NE2 GLN A 57 2.474 19.175 -2.536 1.00 0.00 N ATOM 0 H GLN A 57 -2.941 15.875 -2.252 1.00 0.00 H new ATOM 0 HA GLN A 57 -0.391 16.121 -0.766 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -0.052 16.804 -3.089 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -1.483 17.815 -3.044 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -0.462 19.462 -1.763 1.00 0.00 H new ATOM 0 HG3 GLN A 57 0.680 18.351 -1.035 1.00 0.00 H new ATOM 0 HE21 GLN A 57 2.679 19.018 -1.549 1.00 0.00 H new ATOM 0 HE22 GLN A 57 3.221 19.449 -3.175 1.00 0.00 H new ATOM 846 N ASP A 58 -1.733 17.272 0.973 1.00 0.00 N ATOM 847 CA ASP A 58 -2.394 18.054 2.012 1.00 0.00 C ATOM 848 C ASP A 58 -1.543 19.256 2.410 1.00 0.00 C ATOM 849 O ASP A 58 -0.750 19.184 3.348 1.00 0.00 O ATOM 850 CB ASP A 58 -2.673 17.182 3.237 1.00 0.00 C ATOM 851 CG ASP A 58 -4.021 16.492 3.161 1.00 0.00 C ATOM 852 OD1 ASP A 58 -5.038 17.195 2.988 1.00 0.00 O ATOM 853 OD2 ASP A 58 -4.058 15.249 3.275 1.00 0.00 O ATOM 0 H ASP A 58 -1.083 16.568 1.324 1.00 0.00 H new ATOM 0 HA ASP A 58 -3.341 18.418 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.888 16.431 3.331 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.634 17.799 4.135 1.00 0.00 H new ATOM 858 N GLY A 59 -1.714 20.361 1.690 1.00 0.00 N ATOM 859 CA GLY A 59 -0.954 21.562 1.984 1.00 0.00 C ATOM 860 C GLY A 59 0.527 21.393 1.710 1.00 0.00 C ATOM 861 O GLY A 59 0.973 21.509 0.568 1.00 0.00 O ATOM 0 H GLY A 59 -2.365 20.446 0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.339 22.387 1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.098 21.832 3.030 1.00 0.00 H new ATOM 865 N THR A 60 1.294 21.119 2.761 1.00 0.00 N ATOM 866 CA THR A 60 2.734 20.936 2.629 1.00 0.00 C ATOM 867 C THR A 60 3.128 19.483 2.868 1.00 0.00 C ATOM 868 O THR A 60 4.305 19.170 3.045 1.00 0.00 O ATOM 869 CB THR A 60 3.506 21.834 3.614 1.00 0.00 C ATOM 870 OG1 THR A 60 2.964 21.695 4.932 1.00 0.00 O ATOM 871 CG2 THR A 60 3.440 23.291 3.184 1.00 0.00 C ATOM 0 H THR A 60 0.942 21.019 3.713 1.00 0.00 H new ATOM 0 HA THR A 60 2.997 21.217 1.609 1.00 0.00 H new ATOM 0 HB THR A 60 4.550 21.520 3.616 1.00 0.00 H new ATOM 0 HG1 THR A 60 3.461 22.268 5.552 1.00 0.00 H new ATOM 0 HG21 THR A 60 3.992 23.906 3.895 1.00 0.00 H new ATOM 0 HG22 THR A 60 3.881 23.398 2.193 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.400 23.615 3.156 1.00 0.00 H new ATOM 879 N ARG A 61 2.136 18.599 2.871 1.00 0.00 N ATOM 880 CA ARG A 61 2.380 17.178 3.088 1.00 0.00 C ATOM 881 C ARG A 61 1.833 16.349 1.929 1.00 0.00 C ATOM 882 O ARG A 61 1.039 16.837 1.125 1.00 0.00 O ATOM 883 CB ARG A 61 1.739 16.724 4.401 1.00 0.00 C ATOM 884 CG ARG A 61 2.368 17.350 5.634 1.00 0.00 C ATOM 885 CD ARG A 61 1.694 18.663 5.999 1.00 0.00 C ATOM 886 NE ARG A 61 2.077 19.124 7.330 1.00 0.00 N ATOM 887 CZ ARG A 61 1.691 18.529 8.454 1.00 0.00 C ATOM 888 NH1 ARG A 61 0.916 17.454 8.406 1.00 0.00 N ATOM 889 NH2 ARG A 61 2.082 19.008 9.628 1.00 0.00 N ATOM 0 H ARG A 61 1.156 18.841 2.726 1.00 0.00 H new ATOM 0 HA ARG A 61 3.458 17.024 3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.677 16.969 4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 61 1.814 15.639 4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.295 16.657 6.472 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.429 17.522 5.454 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.957 19.422 5.263 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.612 18.539 5.956 1.00 0.00 H new ATOM 0 HE ARG A 61 2.674 19.948 7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 61 0.615 17.082 7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.621 16.999 9.270 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.679 19.834 9.669 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.785 18.551 10.490 1.00 0.00 H new ATOM 903 N CYS A 62 2.264 15.095 1.851 1.00 0.00 N ATOM 904 CA CYS A 62 1.819 14.198 0.790 1.00 0.00 C ATOM 905 C CYS A 62 1.642 12.778 1.317 1.00 0.00 C ATOM 906 O CYS A 62 2.564 12.200 1.892 1.00 0.00 O ATOM 907 CB CYS A 62 2.821 14.205 -0.365 1.00 0.00 C ATOM 908 SG CYS A 62 3.097 15.837 -1.094 1.00 0.00 S ATOM 0 H CYS A 62 2.921 14.676 2.509 1.00 0.00 H new ATOM 0 HA CYS A 62 0.855 14.554 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 62 3.773 13.813 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 62 2.468 13.527 -1.142 1.00 0.00 H new ATOM 0 HG CYS A 62 1.953 16.418 -1.304 1.00 0.00 H new ATOM 914 N GLU A 63 0.450 12.223 1.119 1.00 0.00 N ATOM 915 CA GLU A 63 0.152 10.871 1.576 1.00 0.00 C ATOM 916 C GLU A 63 -0.007 9.919 0.395 1.00 0.00 C ATOM 917 O GLU A 63 -0.914 10.073 -0.424 1.00 0.00 O ATOM 918 CB GLU A 63 -1.121 10.866 2.425 1.00 0.00 C ATOM 919 CG GLU A 63 -1.420 9.521 3.066 1.00 0.00 C ATOM 920 CD GLU A 63 -2.681 9.542 3.908 1.00 0.00 C ATOM 921 OE1 GLU A 63 -3.783 9.439 3.330 1.00 0.00 O ATOM 922 OE2 GLU A 63 -2.564 9.663 5.146 1.00 0.00 O ATOM 0 H GLU A 63 -0.324 12.689 0.646 1.00 0.00 H new ATOM 0 HA GLU A 63 0.988 10.528 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.029 11.619 3.207 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.965 11.157 1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.521 8.766 2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -0.576 9.225 3.689 1.00 0.00 H new ATOM 929 N LEU A 64 0.881 8.935 0.312 1.00 0.00 N ATOM 930 CA LEU A 64 0.841 7.957 -0.769 1.00 0.00 C ATOM 931 C LEU A 64 0.208 6.651 -0.300 1.00 0.00 C ATOM 932 O LEU A 64 0.462 6.193 0.814 1.00 0.00 O ATOM 933 CB LEU A 64 2.253 7.692 -1.297 1.00 0.00 C ATOM 934 CG LEU A 64 2.426 6.434 -2.149 1.00 0.00 C ATOM 935 CD1 LEU A 64 1.889 6.663 -3.553 1.00 0.00 C ATOM 936 CD2 LEU A 64 3.889 6.019 -2.196 1.00 0.00 C ATOM 0 H LEU A 64 1.638 8.793 0.981 1.00 0.00 H new ATOM 0 HA LEU A 64 0.230 8.367 -1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 64 2.566 8.553 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.931 7.626 -0.446 1.00 0.00 H new ATOM 0 HG LEU A 64 1.855 5.626 -1.691 1.00 0.00 H new ATOM 0 HD11 LEU A 64 2.020 5.757 -4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.829 6.912 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.432 7.484 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.993 5.122 -2.807 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.482 6.824 -2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.241 5.813 -1.185 1.00 0.00 H new ATOM 948 N GLN A 65 -0.615 6.056 -1.157 1.00 0.00 N ATOM 949 CA GLN A 65 -1.283 4.802 -0.829 1.00 0.00 C ATOM 950 C GLN A 65 -1.084 3.774 -1.938 1.00 0.00 C ATOM 951 O GLN A 65 -1.139 4.106 -3.123 1.00 0.00 O ATOM 952 CB GLN A 65 -2.776 5.040 -0.600 1.00 0.00 C ATOM 953 CG GLN A 65 -3.108 5.512 0.806 1.00 0.00 C ATOM 954 CD GLN A 65 -4.556 5.936 0.953 1.00 0.00 C ATOM 955 OE1 GLN A 65 -4.940 7.031 0.541 1.00 0.00 O ATOM 956 NE2 GLN A 65 -5.370 5.068 1.544 1.00 0.00 N ATOM 0 H GLN A 65 -0.835 6.422 -2.083 1.00 0.00 H new ATOM 0 HA GLN A 65 -0.840 4.412 0.087 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.131 5.781 -1.316 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.318 4.116 -0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -2.894 4.711 1.514 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.460 6.349 1.067 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -5.009 4.171 1.870 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -6.356 5.298 1.671 1.00 0.00 H new ATOM 965 N ILE A 66 -0.852 2.526 -1.546 1.00 0.00 N ATOM 966 CA ILE A 66 -0.646 1.449 -2.507 1.00 0.00 C ATOM 967 C ILE A 66 -1.667 0.334 -2.311 1.00 0.00 C ATOM 968 O ILE A 66 -1.522 -0.507 -1.422 1.00 0.00 O ATOM 969 CB ILE A 66 0.771 0.858 -2.394 1.00 0.00 C ATOM 970 CG1 ILE A 66 1.821 1.937 -2.667 1.00 0.00 C ATOM 971 CG2 ILE A 66 0.938 -0.306 -3.360 1.00 0.00 C ATOM 972 CD1 ILE A 66 3.143 1.682 -1.978 1.00 0.00 C ATOM 0 H ILE A 66 -0.802 2.235 -0.570 1.00 0.00 H new ATOM 0 HA ILE A 66 -0.772 1.883 -3.499 1.00 0.00 H new ATOM 0 HB ILE A 66 0.914 0.487 -1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 66 1.988 2.006 -3.742 1.00 0.00 H new ATOM 0 HG13 ILE A 66 1.432 2.902 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.945 -0.713 -3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 66 0.210 -1.082 -3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.779 0.042 -4.381 1.00 0.00 H new ATOM 0 HD11 ILE A 66 3.839 2.487 -2.216 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.990 1.642 -0.900 1.00 0.00 H new ATOM 0 HD13 ILE A 66 3.555 0.733 -2.321 1.00 0.00 H new ATOM 984 N HIS A 67 -2.700 0.331 -3.147 1.00 0.00 N ATOM 985 CA HIS A 67 -3.746 -0.683 -3.067 1.00 0.00 C ATOM 986 C HIS A 67 -3.295 -1.981 -3.730 1.00 0.00 C ATOM 987 O HIS A 67 -2.649 -1.962 -4.778 1.00 0.00 O ATOM 988 CB HIS A 67 -5.028 -0.178 -3.728 1.00 0.00 C ATOM 989 CG HIS A 67 -5.433 1.193 -3.280 1.00 0.00 C ATOM 990 ND1 HIS A 67 -6.385 1.416 -2.308 1.00 0.00 N ATOM 991 CD2 HIS A 67 -5.006 2.415 -3.675 1.00 0.00 C ATOM 992 CE1 HIS A 67 -6.529 2.717 -2.126 1.00 0.00 C ATOM 993 NE2 HIS A 67 -5.703 3.346 -2.943 1.00 0.00 N ATOM 0 H HIS A 67 -2.836 1.019 -3.888 1.00 0.00 H new ATOM 0 HA HIS A 67 -3.944 -0.883 -2.014 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -4.892 -0.172 -4.809 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -5.837 -0.876 -3.512 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -6.898 0.690 -1.808 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -4.257 2.620 -4.426 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -7.207 3.186 -1.428 1.00 0.00 H new ATOM 1002 N ASP A 68 -3.640 -3.106 -3.113 1.00 0.00 N ATOM 1003 CA ASP A 68 -3.271 -4.413 -3.644 1.00 0.00 C ATOM 1004 C ASP A 68 -1.782 -4.681 -3.445 1.00 0.00 C ATOM 1005 O ASP A 68 -1.081 -5.076 -4.377 1.00 0.00 O ATOM 1006 CB ASP A 68 -3.623 -4.502 -5.130 1.00 0.00 C ATOM 1007 CG ASP A 68 -3.879 -5.927 -5.580 1.00 0.00 C ATOM 1008 OD1 ASP A 68 -2.910 -6.606 -5.981 1.00 0.00 O ATOM 1009 OD2 ASP A 68 -5.048 -6.364 -5.531 1.00 0.00 O ATOM 0 H ASP A 68 -4.175 -3.139 -2.245 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.834 -5.170 -3.099 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -4.508 -3.897 -5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -2.809 -4.079 -5.719 1.00 0.00 H new ATOM 1014 N LEU A 69 -1.305 -4.461 -2.225 1.00 0.00 N ATOM 1015 CA LEU A 69 0.101 -4.677 -1.903 1.00 0.00 C ATOM 1016 C LEU A 69 0.547 -6.075 -2.319 1.00 0.00 C ATOM 1017 O LEU A 69 -0.262 -7.001 -2.384 1.00 0.00 O ATOM 1018 CB LEU A 69 0.338 -4.478 -0.405 1.00 0.00 C ATOM 1019 CG LEU A 69 0.649 -3.049 0.042 1.00 0.00 C ATOM 1020 CD1 LEU A 69 0.610 -2.943 1.559 1.00 0.00 C ATOM 1021 CD2 LEU A 69 2.005 -2.607 -0.490 1.00 0.00 C ATOM 0 H LEU A 69 -1.871 -4.133 -1.442 1.00 0.00 H new ATOM 0 HA LEU A 69 0.691 -3.948 -2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -0.547 -4.820 0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.164 -5.121 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 69 -0.114 -2.387 -0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.834 -1.919 1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.382 -3.217 1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 69 1.350 -3.617 1.990 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.210 -1.588 -0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.780 -3.273 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.998 -2.643 -1.579 1.00 0.00 H new ATOM 1033 N SER A 70 1.838 -6.221 -2.597 1.00 0.00 N ATOM 1034 CA SER A 70 2.391 -7.506 -3.008 1.00 0.00 C ATOM 1035 C SER A 70 3.876 -7.592 -2.667 1.00 0.00 C ATOM 1036 O SER A 70 4.619 -6.625 -2.830 1.00 0.00 O ATOM 1037 CB SER A 70 2.188 -7.715 -4.510 1.00 0.00 C ATOM 1038 OG SER A 70 0.938 -8.327 -4.775 1.00 0.00 O ATOM 0 H SER A 70 2.521 -5.465 -2.545 1.00 0.00 H new ATOM 0 HA SER A 70 1.865 -8.291 -2.465 1.00 0.00 H new ATOM 0 HB2 SER A 70 2.243 -6.756 -5.025 1.00 0.00 H new ATOM 0 HB3 SER A 70 2.992 -8.336 -4.906 1.00 0.00 H new ATOM 0 HG SER A 70 0.285 -8.042 -4.102 1.00 0.00 H new ATOM 1044 N VAL A 71 4.301 -8.759 -2.194 1.00 0.00 N ATOM 1045 CA VAL A 71 5.696 -8.975 -1.830 1.00 0.00 C ATOM 1046 C VAL A 71 6.634 -8.299 -2.825 1.00 0.00 C ATOM 1047 O VAL A 71 7.706 -7.822 -2.457 1.00 0.00 O ATOM 1048 CB VAL A 71 6.033 -10.476 -1.762 1.00 0.00 C ATOM 1049 CG1 VAL A 71 5.499 -11.085 -0.475 1.00 0.00 C ATOM 1050 CG2 VAL A 71 5.476 -11.203 -2.977 1.00 0.00 C ATOM 0 H VAL A 71 3.699 -9.570 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 71 5.838 -8.534 -0.843 1.00 0.00 H new ATOM 0 HB VAL A 71 7.117 -10.588 -1.766 1.00 0.00 H new ATOM 0 HG11 VAL A 71 5.747 -12.146 -0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 71 5.951 -10.582 0.380 1.00 0.00 H new ATOM 0 HG13 VAL A 71 4.416 -10.964 -0.437 1.00 0.00 H new ATOM 0 HG21 VAL A 71 5.724 -12.263 -2.912 1.00 0.00 H new ATOM 0 HG22 VAL A 71 4.393 -11.085 -3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 71 5.912 -10.783 -3.884 1.00 0.00 H new ATOM 1060 N ALA A 72 6.221 -8.263 -4.088 1.00 0.00 N ATOM 1061 CA ALA A 72 7.022 -7.644 -5.136 1.00 0.00 C ATOM 1062 C ALA A 72 7.101 -6.133 -4.947 1.00 0.00 C ATOM 1063 O ALA A 72 8.165 -5.533 -5.099 1.00 0.00 O ATOM 1064 CB ALA A 72 6.448 -7.977 -6.505 1.00 0.00 C ATOM 0 H ALA A 72 5.336 -8.655 -4.410 1.00 0.00 H new ATOM 0 HA ALA A 72 8.033 -8.045 -5.071 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.056 -7.508 -7.278 1.00 0.00 H new ATOM 0 HB2 ALA A 72 6.450 -9.058 -6.647 1.00 0.00 H new ATOM 0 HB3 ALA A 72 5.426 -7.604 -6.571 1.00 0.00 H new ATOM 1070 N ASP A 73 5.968 -5.523 -4.615 1.00 0.00 N ATOM 1071 CA ASP A 73 5.909 -4.081 -4.405 1.00 0.00 C ATOM 1072 C ASP A 73 6.939 -3.640 -3.370 1.00 0.00 C ATOM 1073 O ASP A 73 7.594 -2.611 -3.530 1.00 0.00 O ATOM 1074 CB ASP A 73 4.507 -3.667 -3.956 1.00 0.00 C ATOM 1075 CG ASP A 73 3.591 -3.361 -5.125 1.00 0.00 C ATOM 1076 OD1 ASP A 73 3.423 -4.243 -5.993 1.00 0.00 O ATOM 1077 OD2 ASP A 73 3.044 -2.240 -5.173 1.00 0.00 O ATOM 0 H ASP A 73 5.078 -6.005 -4.486 1.00 0.00 H new ATOM 0 HA ASP A 73 6.139 -3.591 -5.351 1.00 0.00 H new ATOM 0 HB2 ASP A 73 4.071 -4.465 -3.356 1.00 0.00 H new ATOM 0 HB3 ASP A 73 4.579 -2.788 -3.315 1.00 0.00 H new ATOM 1082 N ALA A 74 7.076 -4.427 -2.307 1.00 0.00 N ATOM 1083 CA ALA A 74 8.027 -4.118 -1.246 1.00 0.00 C ATOM 1084 C ALA A 74 9.384 -3.727 -1.821 1.00 0.00 C ATOM 1085 O ALA A 74 10.172 -4.585 -2.217 1.00 0.00 O ATOM 1086 CB ALA A 74 8.172 -5.305 -0.306 1.00 0.00 C ATOM 0 H ALA A 74 6.541 -5.282 -2.158 1.00 0.00 H new ATOM 0 HA ALA A 74 7.642 -3.267 -0.683 1.00 0.00 H new ATOM 0 HB1 ALA A 74 8.885 -5.061 0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.205 -5.537 0.140 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.531 -6.170 -0.864 1.00 0.00 H new ATOM 1092 N GLY A 75 9.650 -2.425 -1.865 1.00 0.00 N ATOM 1093 CA GLY A 75 10.912 -1.943 -2.395 1.00 0.00 C ATOM 1094 C GLY A 75 11.352 -0.642 -1.753 1.00 0.00 C ATOM 1095 O GLY A 75 11.402 -0.533 -0.528 1.00 0.00 O ATOM 0 H GLY A 75 9.014 -1.696 -1.543 1.00 0.00 H new ATOM 0 HA2 GLY A 75 11.681 -2.700 -2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 75 10.819 -1.800 -3.472 1.00 0.00 H new ATOM 1099 N GLU A 76 11.673 0.346 -2.582 1.00 0.00 N ATOM 1100 CA GLU A 76 12.113 1.645 -2.087 1.00 0.00 C ATOM 1101 C GLU A 76 11.420 2.778 -2.840 1.00 0.00 C ATOM 1102 O GLU A 76 11.678 2.999 -4.023 1.00 0.00 O ATOM 1103 CB GLU A 76 13.631 1.780 -2.224 1.00 0.00 C ATOM 1104 CG GLU A 76 14.151 3.166 -1.883 1.00 0.00 C ATOM 1105 CD GLU A 76 15.512 3.444 -2.491 1.00 0.00 C ATOM 1106 OE1 GLU A 76 15.742 3.030 -3.646 1.00 0.00 O ATOM 1107 OE2 GLU A 76 16.348 4.077 -1.811 1.00 0.00 O ATOM 0 H GLU A 76 11.637 0.272 -3.599 1.00 0.00 H new ATOM 0 HA GLU A 76 11.843 1.714 -1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 76 14.113 1.050 -1.573 1.00 0.00 H new ATOM 0 HB3 GLU A 76 13.919 1.534 -3.246 1.00 0.00 H new ATOM 0 HG2 GLU A 76 13.440 3.914 -2.235 1.00 0.00 H new ATOM 0 HG3 GLU A 76 14.213 3.271 -0.800 1.00 0.00 H new ATOM 1114 N TYR A 77 10.541 3.490 -2.145 1.00 0.00 N ATOM 1115 CA TYR A 77 9.808 4.598 -2.748 1.00 0.00 C ATOM 1116 C TYR A 77 10.475 5.932 -2.426 1.00 0.00 C ATOM 1117 O TYR A 77 10.617 6.302 -1.260 1.00 0.00 O ATOM 1118 CB TYR A 77 8.360 4.607 -2.255 1.00 0.00 C ATOM 1119 CG TYR A 77 7.537 3.450 -2.773 1.00 0.00 C ATOM 1120 CD1 TYR A 77 7.664 2.180 -2.223 1.00 0.00 C ATOM 1121 CD2 TYR A 77 6.633 3.625 -3.814 1.00 0.00 C ATOM 1122 CE1 TYR A 77 6.915 1.119 -2.694 1.00 0.00 C ATOM 1123 CE2 TYR A 77 5.878 2.570 -4.289 1.00 0.00 C ATOM 1124 CZ TYR A 77 6.023 1.319 -3.726 1.00 0.00 C ATOM 1125 OH TYR A 77 5.274 0.266 -4.198 1.00 0.00 O ATOM 0 H TYR A 77 10.318 3.321 -1.164 1.00 0.00 H new ATOM 0 HA TYR A 77 9.816 4.460 -3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 77 8.356 4.586 -1.165 1.00 0.00 H new ATOM 0 HB3 TYR A 77 7.888 5.542 -2.557 1.00 0.00 H new ATOM 0 HD1 TYR A 77 8.360 2.020 -1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 77 6.519 4.602 -4.259 1.00 0.00 H new ATOM 0 HE1 TYR A 77 7.028 0.138 -2.256 1.00 0.00 H new ATOM 0 HE2 TYR A 77 5.178 2.724 -5.097 1.00 0.00 H new ATOM 0 HH TYR A 77 4.417 0.600 -4.537 1.00 0.00 H new ATOM 1135 N SER A 78 10.883 6.649 -3.468 1.00 0.00 N ATOM 1136 CA SER A 78 11.539 7.940 -3.297 1.00 0.00 C ATOM 1137 C SER A 78 10.673 9.066 -3.855 1.00 0.00 C ATOM 1138 O SER A 78 10.027 8.912 -4.892 1.00 0.00 O ATOM 1139 CB SER A 78 12.903 7.939 -3.991 1.00 0.00 C ATOM 1140 OG SER A 78 13.605 6.736 -3.732 1.00 0.00 O ATOM 0 H SER A 78 10.771 6.358 -4.439 1.00 0.00 H new ATOM 0 HA SER A 78 11.683 8.109 -2.230 1.00 0.00 H new ATOM 0 HB2 SER A 78 12.768 8.061 -5.066 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.491 8.789 -3.645 1.00 0.00 H new ATOM 0 HG SER A 78 14.528 6.821 -4.050 1.00 0.00 H new ATOM 1146 N CYS A 79 10.666 10.198 -3.159 1.00 0.00 N ATOM 1147 CA CYS A 79 9.879 11.351 -3.582 1.00 0.00 C ATOM 1148 C CYS A 79 10.770 12.573 -3.783 1.00 0.00 C ATOM 1149 O CYS A 79 11.446 13.019 -2.857 1.00 0.00 O ATOM 1150 CB CYS A 79 8.794 11.661 -2.551 1.00 0.00 C ATOM 1151 SG CYS A 79 7.559 12.856 -3.114 1.00 0.00 S ATOM 0 H CYS A 79 11.196 10.342 -2.300 1.00 0.00 H new ATOM 0 HA CYS A 79 9.406 11.107 -4.533 1.00 0.00 H new ATOM 0 HB2 CYS A 79 8.289 10.733 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 79 9.267 12.042 -1.646 1.00 0.00 H new ATOM 0 HG CYS A 79 6.369 12.355 -2.960 1.00 0.00 H new ATOM 1157 N MET A 80 10.767 13.107 -5.000 1.00 0.00 N ATOM 1158 CA MET A 80 11.576 14.277 -5.323 1.00 0.00 C ATOM 1159 C MET A 80 10.753 15.556 -5.205 1.00 0.00 C ATOM 1160 O MET A 80 9.657 15.653 -5.759 1.00 0.00 O ATOM 1161 CB MET A 80 12.149 14.154 -6.736 1.00 0.00 C ATOM 1162 CG MET A 80 13.019 12.923 -6.933 1.00 0.00 C ATOM 1163 SD MET A 80 13.809 12.884 -8.554 1.00 0.00 S ATOM 1164 CE MET A 80 13.692 11.140 -8.945 1.00 0.00 C ATOM 0 H MET A 80 10.214 12.749 -5.778 1.00 0.00 H new ATOM 0 HA MET A 80 12.398 14.327 -4.609 1.00 0.00 H new ATOM 0 HB2 MET A 80 11.327 14.127 -7.452 1.00 0.00 H new ATOM 0 HB3 MET A 80 12.737 15.044 -6.960 1.00 0.00 H new ATOM 0 HG2 MET A 80 13.786 12.897 -6.159 1.00 0.00 H new ATOM 0 HG3 MET A 80 12.409 12.028 -6.808 1.00 0.00 H new ATOM 0 HE1 MET A 80 14.541 10.848 -9.563 1.00 0.00 H new ATOM 0 HE2 MET A 80 13.697 10.559 -8.023 1.00 0.00 H new ATOM 0 HE3 MET A 80 12.766 10.950 -9.488 1.00 0.00 H new ATOM 1174 N CYS A 81 11.286 16.533 -4.480 1.00 0.00 N ATOM 1175 CA CYS A 81 10.600 17.806 -4.289 1.00 0.00 C ATOM 1176 C CYS A 81 11.550 18.976 -4.522 1.00 0.00 C ATOM 1177 O CYS A 81 12.277 19.389 -3.619 1.00 0.00 O ATOM 1178 CB CYS A 81 10.011 17.884 -2.880 1.00 0.00 C ATOM 1179 SG CYS A 81 9.268 19.484 -2.479 1.00 0.00 S ATOM 0 H CYS A 81 12.191 16.468 -4.015 1.00 0.00 H new ATOM 0 HA CYS A 81 9.791 17.868 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 81 9.255 17.106 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 81 10.797 17.669 -2.156 1.00 0.00 H new ATOM 0 HG CYS A 81 10.207 20.358 -2.268 1.00 0.00 H new ATOM 1185 N GLY A 82 11.540 19.506 -5.742 1.00 0.00 N ATOM 1186 CA GLY A 82 12.406 20.622 -6.073 1.00 0.00 C ATOM 1187 C GLY A 82 13.837 20.191 -6.326 1.00 0.00 C ATOM 1188 O GLY A 82 14.219 19.926 -7.466 1.00 0.00 O ATOM 0 H GLY A 82 10.947 19.182 -6.506 1.00 0.00 H new ATOM 0 HA2 GLY A 82 12.020 21.127 -6.959 1.00 0.00 H new ATOM 0 HA3 GLY A 82 12.387 21.347 -5.259 1.00 0.00 H new ATOM 1192 N GLN A 83 14.630 20.122 -5.262 1.00 0.00 N ATOM 1193 CA GLN A 83 16.027 19.722 -5.376 1.00 0.00 C ATOM 1194 C GLN A 83 16.337 18.554 -4.445 1.00 0.00 C ATOM 1195 O GLN A 83 17.068 17.634 -4.811 1.00 0.00 O ATOM 1196 CB GLN A 83 16.946 20.903 -5.055 1.00 0.00 C ATOM 1197 CG GLN A 83 18.387 20.687 -5.486 1.00 0.00 C ATOM 1198 CD GLN A 83 18.633 21.091 -6.926 1.00 0.00 C ATOM 1199 OE1 GLN A 83 18.606 22.275 -7.263 1.00 0.00 O ATOM 1200 NE2 GLN A 83 18.875 20.108 -7.784 1.00 0.00 N ATOM 0 H GLN A 83 14.329 20.338 -4.312 1.00 0.00 H new ATOM 0 HA GLN A 83 16.204 19.401 -6.403 1.00 0.00 H new ATOM 0 HB2 GLN A 83 16.559 21.797 -5.544 1.00 0.00 H new ATOM 0 HB3 GLN A 83 16.921 21.091 -3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 83 19.047 21.260 -4.834 1.00 0.00 H new ATOM 0 HG3 GLN A 83 18.647 19.636 -5.358 1.00 0.00 H new ATOM 0 HE21 GLN A 83 18.888 19.141 -7.461 1.00 0.00 H new ATOM 0 HE22 GLN A 83 19.048 20.320 -8.767 1.00 0.00 H new ATOM 1209 N GLU A 84 15.777 18.600 -3.240 1.00 0.00 N ATOM 1210 CA GLU A 84 15.995 17.545 -2.257 1.00 0.00 C ATOM 1211 C GLU A 84 15.353 16.237 -2.710 1.00 0.00 C ATOM 1212 O GLU A 84 14.611 16.205 -3.692 1.00 0.00 O ATOM 1213 CB GLU A 84 15.429 17.960 -0.897 1.00 0.00 C ATOM 1214 CG GLU A 84 16.218 19.069 -0.222 1.00 0.00 C ATOM 1215 CD GLU A 84 17.458 18.556 0.484 1.00 0.00 C ATOM 1216 OE1 GLU A 84 17.382 17.475 1.105 1.00 0.00 O ATOM 1217 OE2 GLU A 84 18.504 19.236 0.416 1.00 0.00 O ATOM 0 H GLU A 84 15.170 19.355 -2.921 1.00 0.00 H new ATOM 0 HA GLU A 84 17.070 17.388 -2.163 1.00 0.00 H new ATOM 0 HB2 GLU A 84 14.397 18.287 -1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 84 15.408 17.090 -0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 84 16.509 19.809 -0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 84 15.578 19.578 0.499 1.00 0.00 H new ATOM 1224 N ARG A 85 15.643 15.161 -1.987 1.00 0.00 N ATOM 1225 CA ARG A 85 15.095 13.850 -2.315 1.00 0.00 C ATOM 1226 C ARG A 85 15.076 12.946 -1.086 1.00 0.00 C ATOM 1227 O ARG A 85 16.003 12.961 -0.275 1.00 0.00 O ATOM 1228 CB ARG A 85 15.914 13.196 -3.429 1.00 0.00 C ATOM 1229 CG ARG A 85 15.625 11.715 -3.609 1.00 0.00 C ATOM 1230 CD ARG A 85 16.227 11.182 -4.899 1.00 0.00 C ATOM 1231 NE ARG A 85 15.688 9.872 -5.255 1.00 0.00 N ATOM 1232 CZ ARG A 85 16.245 9.068 -6.154 1.00 0.00 C ATOM 1233 NH1 ARG A 85 17.351 9.437 -6.784 1.00 0.00 N ATOM 1234 NH2 ARG A 85 15.694 7.891 -6.424 1.00 0.00 N ATOM 0 H ARG A 85 16.254 15.171 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 85 14.070 13.988 -2.659 1.00 0.00 H new ATOM 0 HB2 ARG A 85 15.713 13.713 -4.367 1.00 0.00 H new ATOM 0 HB3 ARG A 85 16.974 13.327 -3.213 1.00 0.00 H new ATOM 0 HG2 ARG A 85 16.027 11.159 -2.762 1.00 0.00 H new ATOM 0 HG3 ARG A 85 14.547 11.552 -3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 85 16.032 11.886 -5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 85 17.309 11.112 -4.792 1.00 0.00 H new ATOM 0 HE ARG A 85 14.838 9.557 -4.788 1.00 0.00 H new ATOM 0 HH11 ARG A 85 17.777 10.341 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 85 17.776 8.817 -7.474 1.00 0.00 H new ATOM 0 HH21 ARG A 85 14.843 7.604 -5.941 1.00 0.00 H new ATOM 0 HH22 ARG A 85 16.122 7.274 -7.114 1.00 0.00 H new ATOM 1248 N THR A 86 14.013 12.159 -0.953 1.00 0.00 N ATOM 1249 CA THR A 86 13.872 11.249 0.177 1.00 0.00 C ATOM 1250 C THR A 86 13.416 9.869 -0.281 1.00 0.00 C ATOM 1251 O THR A 86 12.933 9.704 -1.402 1.00 0.00 O ATOM 1252 CB THR A 86 12.868 11.791 1.212 1.00 0.00 C ATOM 1253 OG1 THR A 86 12.797 10.907 2.336 1.00 0.00 O ATOM 1254 CG2 THR A 86 11.486 11.947 0.596 1.00 0.00 C ATOM 0 H THR A 86 13.237 12.134 -1.614 1.00 0.00 H new ATOM 0 HA THR A 86 14.855 11.168 0.642 1.00 0.00 H new ATOM 0 HB THR A 86 13.214 12.771 1.542 1.00 0.00 H new ATOM 0 HG1 THR A 86 13.059 11.389 3.148 1.00 0.00 H new ATOM 0 HG21 THR A 86 10.795 12.331 1.346 1.00 0.00 H new ATOM 0 HG22 THR A 86 11.537 12.644 -0.241 1.00 0.00 H new ATOM 0 HG23 THR A 86 11.135 10.978 0.241 1.00 0.00 H new ATOM 1262 N SER A 87 13.571 8.879 0.592 1.00 0.00 N ATOM 1263 CA SER A 87 13.178 7.511 0.275 1.00 0.00 C ATOM 1264 C SER A 87 12.679 6.787 1.522 1.00 0.00 C ATOM 1265 O SER A 87 13.025 7.150 2.645 1.00 0.00 O ATOM 1266 CB SER A 87 14.355 6.748 -0.335 1.00 0.00 C ATOM 1267 OG SER A 87 15.444 6.683 0.569 1.00 0.00 O ATOM 0 H SER A 87 13.966 8.999 1.525 1.00 0.00 H new ATOM 0 HA SER A 87 12.366 7.551 -0.451 1.00 0.00 H new ATOM 0 HB2 SER A 87 14.039 5.739 -0.602 1.00 0.00 H new ATOM 0 HB3 SER A 87 14.672 7.237 -1.256 1.00 0.00 H new ATOM 0 HG SER A 87 16.183 6.189 0.156 1.00 0.00 H new ATOM 1273 N ALA A 88 11.862 5.759 1.314 1.00 0.00 N ATOM 1274 CA ALA A 88 11.316 4.981 2.419 1.00 0.00 C ATOM 1275 C ALA A 88 11.102 3.527 2.014 1.00 0.00 C ATOM 1276 O ALA A 88 10.439 3.240 1.017 1.00 0.00 O ATOM 1277 CB ALA A 88 10.010 5.595 2.902 1.00 0.00 C ATOM 0 H ALA A 88 11.564 5.446 0.390 1.00 0.00 H new ATOM 0 HA ALA A 88 12.037 5.000 3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 88 9.613 5.004 3.727 1.00 0.00 H new ATOM 0 HB2 ALA A 88 10.191 6.615 3.240 1.00 0.00 H new ATOM 0 HB3 ALA A 88 9.289 5.606 2.085 1.00 0.00 H new ATOM 1283 N THR A 89 11.668 2.611 2.794 1.00 0.00 N ATOM 1284 CA THR A 89 11.540 1.186 2.515 1.00 0.00 C ATOM 1285 C THR A 89 10.245 0.626 3.094 1.00 0.00 C ATOM 1286 O THR A 89 10.065 0.583 4.311 1.00 0.00 O ATOM 1287 CB THR A 89 12.730 0.393 3.088 1.00 0.00 C ATOM 1288 OG1 THR A 89 13.958 0.899 2.554 1.00 0.00 O ATOM 1289 CG2 THR A 89 12.601 -1.088 2.761 1.00 0.00 C ATOM 0 H THR A 89 12.219 2.831 3.624 1.00 0.00 H new ATOM 0 HA THR A 89 11.527 1.076 1.431 1.00 0.00 H new ATOM 0 HB THR A 89 12.729 0.511 4.172 1.00 0.00 H new ATOM 0 HG1 THR A 89 14.710 0.391 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 89 13.452 -1.628 3.176 1.00 0.00 H new ATOM 0 HG22 THR A 89 11.679 -1.477 3.193 1.00 0.00 H new ATOM 0 HG23 THR A 89 12.579 -1.221 1.679 1.00 0.00 H new ATOM 1297 N LEU A 90 9.346 0.198 2.214 1.00 0.00 N ATOM 1298 CA LEU A 90 8.067 -0.360 2.638 1.00 0.00 C ATOM 1299 C LEU A 90 8.213 -1.831 3.014 1.00 0.00 C ATOM 1300 O LEU A 90 8.989 -2.566 2.403 1.00 0.00 O ATOM 1301 CB LEU A 90 7.028 -0.207 1.526 1.00 0.00 C ATOM 1302 CG LEU A 90 5.779 -1.081 1.649 1.00 0.00 C ATOM 1303 CD1 LEU A 90 4.720 -0.383 2.489 1.00 0.00 C ATOM 1304 CD2 LEU A 90 5.231 -1.424 0.272 1.00 0.00 C ATOM 0 H LEU A 90 9.479 0.227 1.203 1.00 0.00 H new ATOM 0 HA LEU A 90 7.732 0.190 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 90 6.715 0.836 1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 90 7.509 -0.428 0.573 1.00 0.00 H new ATOM 0 HG LEU A 90 6.055 -2.009 2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 90 3.839 -1.020 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 90 5.116 -0.190 3.486 1.00 0.00 H new ATOM 0 HD13 LEU A 90 4.446 0.561 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 90 4.342 -2.046 0.379 1.00 0.00 H new ATOM 0 HD22 LEU A 90 4.970 -0.506 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 90 5.987 -1.966 -0.296 1.00 0.00 H new ATOM 1316 N THR A 91 7.460 -2.256 4.024 1.00 0.00 N ATOM 1317 CA THR A 91 7.504 -3.640 4.481 1.00 0.00 C ATOM 1318 C THR A 91 6.273 -4.411 4.018 1.00 0.00 C ATOM 1319 O THR A 91 5.140 -3.984 4.242 1.00 0.00 O ATOM 1320 CB THR A 91 7.600 -3.721 6.016 1.00 0.00 C ATOM 1321 OG1 THR A 91 8.840 -3.160 6.460 1.00 0.00 O ATOM 1322 CG2 THR A 91 7.491 -5.163 6.489 1.00 0.00 C ATOM 0 H THR A 91 6.812 -1.662 4.541 1.00 0.00 H new ATOM 0 HA THR A 91 8.396 -4.090 4.044 1.00 0.00 H new ATOM 0 HB THR A 91 6.773 -3.152 6.440 1.00 0.00 H new ATOM 0 HG1 THR A 91 8.892 -3.214 7.437 1.00 0.00 H new ATOM 0 HG21 THR A 91 7.561 -5.196 7.576 1.00 0.00 H new ATOM 0 HG22 THR A 91 6.533 -5.578 6.175 1.00 0.00 H new ATOM 0 HG23 THR A 91 8.300 -5.750 6.055 1.00 0.00 H new ATOM 1330 N VAL A 92 6.502 -5.550 3.373 1.00 0.00 N ATOM 1331 CA VAL A 92 5.412 -6.383 2.880 1.00 0.00 C ATOM 1332 C VAL A 92 5.511 -7.801 3.431 1.00 0.00 C ATOM 1333 O VAL A 92 6.555 -8.446 3.327 1.00 0.00 O ATOM 1334 CB VAL A 92 5.400 -6.441 1.341 1.00 0.00 C ATOM 1335 CG1 VAL A 92 4.181 -7.202 0.844 1.00 0.00 C ATOM 1336 CG2 VAL A 92 5.439 -5.037 0.756 1.00 0.00 C ATOM 0 H VAL A 92 7.434 -5.917 3.179 1.00 0.00 H new ATOM 0 HA VAL A 92 4.485 -5.926 3.225 1.00 0.00 H new ATOM 0 HB VAL A 92 6.290 -6.974 1.007 1.00 0.00 H new ATOM 0 HG11 VAL A 92 4.190 -7.232 -0.246 1.00 0.00 H new ATOM 0 HG12 VAL A 92 4.203 -8.219 1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 92 3.275 -6.701 1.185 1.00 0.00 H new ATOM 0 HG21 VAL A 92 5.430 -5.096 -0.332 1.00 0.00 H new ATOM 0 HG22 VAL A 92 4.568 -4.477 1.096 1.00 0.00 H new ATOM 0 HG23 VAL A 92 6.347 -4.531 1.084 1.00 0.00 H new ATOM 1346 N ARG A 93 4.419 -8.281 4.015 1.00 0.00 N ATOM 1347 CA ARG A 93 4.383 -9.624 4.582 1.00 0.00 C ATOM 1348 C ARG A 93 3.607 -10.576 3.677 1.00 0.00 C ATOM 1349 O ARG A 93 2.437 -10.344 3.372 1.00 0.00 O ATOM 1350 CB ARG A 93 3.749 -9.596 5.974 1.00 0.00 C ATOM 1351 CG ARG A 93 4.299 -10.655 6.916 1.00 0.00 C ATOM 1352 CD ARG A 93 4.006 -10.315 8.369 1.00 0.00 C ATOM 1353 NE ARG A 93 2.713 -10.837 8.803 1.00 0.00 N ATOM 1354 CZ ARG A 93 2.038 -10.356 9.841 1.00 0.00 C ATOM 1355 NH1 ARG A 93 2.530 -9.348 10.547 1.00 0.00 N ATOM 1356 NH2 ARG A 93 0.867 -10.885 10.175 1.00 0.00 N ATOM 0 H ARG A 93 3.547 -7.760 4.108 1.00 0.00 H new ATOM 0 HA ARG A 93 5.409 -9.984 4.664 1.00 0.00 H new ATOM 0 HB2 ARG A 93 3.906 -8.612 6.416 1.00 0.00 H new ATOM 0 HB3 ARG A 93 2.672 -9.733 5.876 1.00 0.00 H new ATOM 0 HG2 ARG A 93 3.861 -11.623 6.672 1.00 0.00 H new ATOM 0 HG3 ARG A 93 5.376 -10.747 6.773 1.00 0.00 H new ATOM 0 HD2 ARG A 93 4.793 -10.724 9.003 1.00 0.00 H new ATOM 0 HD3 ARG A 93 4.022 -9.233 8.498 1.00 0.00 H new ATOM 0 HE ARG A 93 2.306 -11.613 8.281 1.00 0.00 H new ATOM 0 HH11 ARG A 93 3.430 -8.939 10.294 1.00 0.00 H new ATOM 0 HH12 ARG A 93 2.009 -8.981 11.343 1.00 0.00 H new ATOM 0 HH21 ARG A 93 0.485 -11.661 9.634 1.00 0.00 H new ATOM 0 HH22 ARG A 93 0.349 -10.515 10.972 1.00 0.00 H new ATOM 1370 N ALA A 94 4.266 -11.649 3.251 1.00 0.00 N ATOM 1371 CA ALA A 94 3.638 -12.636 2.383 1.00 0.00 C ATOM 1372 C ALA A 94 2.402 -13.241 3.042 1.00 0.00 C ATOM 1373 O ALA A 94 2.317 -13.320 4.268 1.00 0.00 O ATOM 1374 CB ALA A 94 4.632 -13.729 2.020 1.00 0.00 C ATOM 0 H ALA A 94 5.235 -11.856 3.493 1.00 0.00 H new ATOM 0 HA ALA A 94 3.321 -12.130 1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 94 4.149 -14.459 1.371 1.00 0.00 H new ATOM 0 HB2 ALA A 94 5.483 -13.289 1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 94 4.977 -14.223 2.928 1.00 0.00 H new ATOM 1380 N LEU A 95 1.447 -13.664 2.222 1.00 0.00 N ATOM 1381 CA LEU A 95 0.215 -14.261 2.726 1.00 0.00 C ATOM 1382 C LEU A 95 0.517 -15.453 3.629 1.00 0.00 C ATOM 1383 O LEU A 95 1.579 -16.071 3.547 1.00 0.00 O ATOM 1384 CB LEU A 95 -0.675 -14.701 1.562 1.00 0.00 C ATOM 1385 CG LEU A 95 -1.459 -13.592 0.860 1.00 0.00 C ATOM 1386 CD1 LEU A 95 -2.592 -14.180 0.033 1.00 0.00 C ATOM 1387 CD2 LEU A 95 -1.999 -12.596 1.876 1.00 0.00 C ATOM 0 H LEU A 95 1.502 -13.605 1.205 1.00 0.00 H new ATOM 0 HA LEU A 95 -0.311 -13.508 3.313 1.00 0.00 H new ATOM 0 HB2 LEU A 95 -0.050 -15.201 0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 95 -1.384 -15.441 1.933 1.00 0.00 H new ATOM 0 HG LEU A 95 -0.782 -13.065 0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 95 -3.139 -13.376 -0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 95 -2.182 -14.853 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 95 -3.269 -14.733 0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 95 -2.554 -11.814 1.359 1.00 0.00 H new ATOM 0 HD22 LEU A 95 -2.661 -13.110 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 95 -1.169 -12.150 2.425 1.00 0.00 H new