USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 397 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 16 CYS SG : rot -101:sc= -1.01! USER MOD Set 1.2: A 34 CYS SG : rot -117:sc= 0.856! USER MOD Set 1.3: A 38 TYR OH : rot -113:sc= 0.661 USER MOD Set 1.4: A 43 CYS SG : rot 119:sc= 0.468! USER MOD Set 2.1: A 13 LYS NZ :NH3+ 145:sc= -5.11! (180deg=-3.68!) USER MOD Set 2.2: A 15 TYR OH : rot 94:sc= -3.81! USER MOD Set 2.3: A 21 CYS SG : rot 19:sc= 1.22 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -117:sc=-0.000477 (180deg=-0.232) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -1.54 USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.162) USER MOD Single : A 11 GLN : amide:sc= -0.0896 X(o=-0.09,f=-0.34) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= -0.319 (180deg=-0.692) USER MOD Single : A 28 GLN : amide:sc= -1.44 K(o=-1.4,f=-4.2!) USER MOD Single : A 29 THR OG1 : rot 88:sc= 1.16 USER MOD Single : A 31 SER OG : rot 180:sc= -0.321 USER MOD Single : A 32 CYS SG : rot 43:sc= 0.394! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.769 18.302 -9.789 1.00 0.00 N ATOM 2 CA ARG A 1 0.666 18.825 -8.932 1.00 0.00 C ATOM 3 C ARG A 1 -0.577 17.941 -9.073 1.00 0.00 C ATOM 4 O ARG A 1 -1.054 17.368 -8.114 1.00 0.00 O ATOM 5 CB ARG A 1 0.387 20.232 -9.461 1.00 0.00 C ATOM 6 CG ARG A 1 1.044 21.264 -8.542 1.00 0.00 C ATOM 7 CD ARG A 1 0.146 22.498 -8.433 1.00 0.00 C ATOM 8 NE ARG A 1 0.365 23.246 -9.701 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.342 24.311 -9.962 1.00 0.00 C ATOM 10 NH1 ARG A 1 -0.154 25.404 -9.275 1.00 0.00 N ATOM 11 NH2 ARG A 1 -1.240 24.283 -10.909 1.00 0.00 N ATOM 0 H1 ARG A 1 2.607 18.909 -9.685 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.006 17.332 -9.497 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.464 18.299 -10.783 1.00 0.00 H new ATOM 0 HA ARG A 1 0.932 18.833 -7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.774 20.334 -10.475 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.688 20.406 -9.511 1.00 0.00 H new ATOM 0 HG2 ARG A 1 1.209 20.834 -7.554 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.021 21.546 -8.935 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.900 22.216 -8.317 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.411 23.104 -7.566 1.00 0.00 H new ATOM 0 HE ARG A 1 1.068 22.926 -10.367 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.546 25.426 -8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.707 26.236 -9.479 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.389 23.428 -11.445 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -1.793 25.116 -11.113 1.00 0.00 H new ATOM 27 N LYS A 2 -1.105 17.828 -10.262 1.00 0.00 N ATOM 28 CA LYS A 2 -2.315 16.980 -10.460 1.00 0.00 C ATOM 29 C LYS A 2 -2.057 15.562 -9.943 1.00 0.00 C ATOM 30 O LYS A 2 -1.009 14.990 -10.168 1.00 0.00 O ATOM 31 CB LYS A 2 -2.544 16.965 -11.972 1.00 0.00 C ATOM 32 CG LYS A 2 -2.704 18.401 -12.478 1.00 0.00 C ATOM 33 CD LYS A 2 -1.804 18.616 -13.697 1.00 0.00 C ATOM 34 CE LYS A 2 -1.820 20.095 -14.089 1.00 0.00 C ATOM 35 NZ LYS A 2 -3.137 20.304 -14.752 1.00 0.00 N ATOM 0 H LYS A 2 -0.752 18.285 -11.103 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.181 17.363 -9.920 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.705 16.483 -12.473 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.434 16.383 -12.210 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.744 18.591 -12.743 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.442 19.107 -11.690 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.786 18.300 -13.471 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.150 18.004 -14.530 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.712 20.736 -13.214 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.997 20.334 -14.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.987 20.581 -15.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.687 19.422 -14.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.659 21.056 -14.258 1.00 0.00 H new ATOM 49 N GLY A 3 -3.004 14.991 -9.250 1.00 0.00 N ATOM 50 CA GLY A 3 -2.810 13.612 -8.720 1.00 0.00 C ATOM 51 C GLY A 3 -1.717 13.626 -7.651 1.00 0.00 C ATOM 52 O GLY A 3 -1.700 14.471 -6.777 1.00 0.00 O ATOM 0 H GLY A 3 -3.903 15.419 -9.028 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.743 13.239 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.534 12.936 -9.529 1.00 0.00 H new ATOM 56 N HIS A 4 -0.802 12.698 -7.712 1.00 0.00 N ATOM 57 CA HIS A 4 0.290 12.661 -6.698 1.00 0.00 C ATOM 58 C HIS A 4 -0.301 12.552 -5.289 1.00 0.00 C ATOM 59 O HIS A 4 -0.493 13.540 -4.610 1.00 0.00 O ATOM 60 CB HIS A 4 1.033 13.985 -6.868 1.00 0.00 C ATOM 61 CG HIS A 4 2.449 13.834 -6.386 1.00 0.00 C ATOM 62 ND1 HIS A 4 3.538 14.007 -7.226 1.00 0.00 N ATOM 63 CD2 HIS A 4 2.971 13.524 -5.155 1.00 0.00 C ATOM 64 CE1 HIS A 4 4.650 13.804 -6.495 1.00 0.00 C ATOM 65 NE2 HIS A 4 4.361 13.507 -5.226 1.00 0.00 N ATOM 0 H HIS A 4 -0.763 11.964 -8.419 1.00 0.00 H new ATOM 0 HA HIS A 4 0.950 11.804 -6.832 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.025 14.286 -7.916 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.529 14.771 -6.306 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.391 13.324 -4.266 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.654 13.873 -6.887 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.018 13.310 -4.471 1.00 0.00 H new ATOM 73 N PHE A 5 -0.591 11.360 -4.847 1.00 0.00 N ATOM 74 CA PHE A 5 -1.171 11.190 -3.484 1.00 0.00 C ATOM 75 C PHE A 5 -0.054 10.991 -2.456 1.00 0.00 C ATOM 76 O PHE A 5 1.076 11.384 -2.667 1.00 0.00 O ATOM 77 CB PHE A 5 -2.044 9.938 -3.575 1.00 0.00 C ATOM 78 CG PHE A 5 -2.884 9.998 -4.828 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.885 10.969 -4.954 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.663 9.083 -5.864 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.664 11.024 -6.116 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.442 9.138 -7.025 1.00 0.00 C ATOM 83 CZ PHE A 5 -4.443 10.109 -7.152 1.00 0.00 C ATOM 0 H PHE A 5 -0.452 10.496 -5.370 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.743 12.062 -3.168 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.418 9.046 -3.587 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.686 9.865 -2.697 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.056 11.675 -4.155 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.891 8.334 -5.767 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.436 11.773 -6.213 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.271 8.431 -7.824 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.044 10.152 -8.048 1.00 0.00 H new ATOM 93 N SER A 6 -0.362 10.382 -1.343 1.00 0.00 N ATOM 94 CA SER A 6 0.681 10.158 -0.302 1.00 0.00 C ATOM 95 C SER A 6 0.668 8.697 0.156 1.00 0.00 C ATOM 96 O SER A 6 -0.374 8.124 0.408 1.00 0.00 O ATOM 97 CB SER A 6 0.297 11.084 0.850 1.00 0.00 C ATOM 98 OG SER A 6 1.005 12.309 0.726 1.00 0.00 O ATOM 0 H SER A 6 -1.291 10.030 -1.110 1.00 0.00 H new ATOM 0 HA SER A 6 1.685 10.365 -0.673 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.777 11.269 0.840 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.530 10.611 1.804 1.00 0.00 H new ATOM 0 HG SER A 6 0.759 12.905 1.464 1.00 0.00 H new ATOM 104 N ARG A 7 1.819 8.090 0.265 1.00 0.00 N ATOM 105 CA ARG A 7 1.875 6.667 0.708 1.00 0.00 C ATOM 106 C ARG A 7 2.006 6.594 2.232 1.00 0.00 C ATOM 107 O ARG A 7 2.808 7.285 2.828 1.00 0.00 O ATOM 108 CB ARG A 7 3.120 6.092 0.034 1.00 0.00 C ATOM 109 CG ARG A 7 2.702 5.149 -1.097 1.00 0.00 C ATOM 110 CD ARG A 7 3.514 5.467 -2.353 1.00 0.00 C ATOM 111 NE ARG A 7 4.908 5.062 -2.021 1.00 0.00 N ATOM 112 CZ ARG A 7 5.185 3.810 -1.778 1.00 0.00 C ATOM 113 NH1 ARG A 7 4.943 3.305 -0.599 1.00 0.00 N ATOM 114 NH2 ARG A 7 5.703 3.062 -2.715 1.00 0.00 N ATOM 0 H ARG A 7 2.723 8.518 0.066 1.00 0.00 H new ATOM 0 HA ARG A 7 0.975 6.114 0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.737 6.899 -0.361 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.726 5.555 0.764 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.864 4.113 -0.799 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.637 5.259 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.138 4.918 -3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.459 6.527 -2.601 1.00 0.00 H new ATOM 0 HE ARG A 7 5.647 5.764 -1.983 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.537 3.889 0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.159 2.326 -0.409 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.891 3.456 -3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.920 2.084 -2.525 1.00 0.00 H new ATOM 128 N CYS A 8 1.226 5.762 2.865 1.00 0.00 N ATOM 129 CA CYS A 8 1.308 5.646 4.350 1.00 0.00 C ATOM 130 C CYS A 8 2.576 4.887 4.752 1.00 0.00 C ATOM 131 O CYS A 8 3.078 4.074 4.001 1.00 0.00 O ATOM 132 CB CYS A 8 0.060 4.859 4.752 1.00 0.00 C ATOM 133 SG CYS A 8 -0.870 5.798 5.990 1.00 0.00 S ATOM 0 H CYS A 8 0.536 5.158 2.420 1.00 0.00 H new ATOM 0 HA CYS A 8 1.353 6.618 4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.563 4.672 3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.344 3.887 5.155 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.933 5.132 6.332 1.00 0.00 H new ATOM 138 N PRO A 9 3.050 5.181 5.931 1.00 0.00 N ATOM 139 CA PRO A 9 4.274 4.518 6.447 1.00 0.00 C ATOM 140 C PRO A 9 3.975 3.065 6.826 1.00 0.00 C ATOM 141 O PRO A 9 2.844 2.697 7.071 1.00 0.00 O ATOM 142 CB PRO A 9 4.632 5.341 7.682 1.00 0.00 C ATOM 143 CG PRO A 9 3.344 5.960 8.122 1.00 0.00 C ATOM 144 CD PRO A 9 2.499 6.146 6.887 1.00 0.00 C ATOM 0 HA PRO A 9 5.083 4.480 5.717 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.056 4.713 8.466 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.376 6.102 7.447 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.836 5.321 8.844 1.00 0.00 H new ATOM 0 HG3 PRO A 9 3.524 6.916 8.614 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.446 5.950 7.090 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.565 7.166 6.508 1.00 0.00 H new ATOM 152 N LYS A 10 4.981 2.236 6.873 1.00 0.00 N ATOM 153 CA LYS A 10 4.754 0.807 7.234 1.00 0.00 C ATOM 154 C LYS A 10 4.342 0.690 8.705 1.00 0.00 C ATOM 155 O LYS A 10 3.667 -0.240 9.097 1.00 0.00 O ATOM 156 CB LYS A 10 6.099 0.120 6.997 1.00 0.00 C ATOM 157 CG LYS A 10 5.863 -1.295 6.468 1.00 0.00 C ATOM 158 CD LYS A 10 6.965 -2.224 6.983 1.00 0.00 C ATOM 159 CE LYS A 10 7.489 -3.084 5.832 1.00 0.00 C ATOM 160 NZ LYS A 10 6.377 -4.023 5.517 1.00 0.00 N ATOM 0 H LYS A 10 5.950 2.486 6.677 1.00 0.00 H new ATOM 0 HA LYS A 10 3.956 0.355 6.645 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.691 0.693 6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.669 0.082 7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.887 -1.657 6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.856 -1.291 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.778 -1.638 7.412 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.576 -2.860 7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.746 -2.472 4.967 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.391 -3.623 6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.724 -4.772 4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.022 -4.449 6.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.607 -3.504 5.049 1.00 0.00 H new ATOM 174 N GLN A 11 4.746 1.625 9.520 1.00 0.00 N ATOM 175 CA GLN A 11 4.379 1.563 10.964 1.00 0.00 C ATOM 176 C GLN A 11 2.877 1.806 11.143 1.00 0.00 C ATOM 177 O GLN A 11 2.346 1.690 12.229 1.00 0.00 O ATOM 178 CB GLN A 11 5.186 2.681 11.626 1.00 0.00 C ATOM 179 CG GLN A 11 5.487 2.303 13.077 1.00 0.00 C ATOM 180 CD GLN A 11 7.001 2.225 13.281 1.00 0.00 C ATOM 181 OE1 GLN A 11 7.733 3.081 12.825 1.00 0.00 O ATOM 182 NE2 GLN A 11 7.505 1.225 13.952 1.00 0.00 N ATOM 0 H GLN A 11 5.313 2.428 9.250 1.00 0.00 H new ATOM 0 HA GLN A 11 4.595 0.589 11.402 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.116 2.844 11.081 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.628 3.617 11.591 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.056 3.041 13.753 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.027 1.344 13.317 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.891 0.506 14.335 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.513 1.162 14.093 1.00 0.00 H new ATOM 191 N TYR A 12 2.188 2.144 10.086 1.00 0.00 N ATOM 192 CA TYR A 12 0.722 2.392 10.202 1.00 0.00 C ATOM 193 C TYR A 12 -0.054 1.427 9.302 1.00 0.00 C ATOM 194 O TYR A 12 -1.259 1.515 9.176 1.00 0.00 O ATOM 195 CB TYR A 12 0.525 3.835 9.736 1.00 0.00 C ATOM 196 CG TYR A 12 0.208 4.710 10.924 1.00 0.00 C ATOM 197 CD1 TYR A 12 -1.121 4.882 11.332 1.00 0.00 C ATOM 198 CD2 TYR A 12 1.241 5.349 11.619 1.00 0.00 C ATOM 199 CE1 TYR A 12 -1.416 5.693 12.433 1.00 0.00 C ATOM 200 CE2 TYR A 12 0.946 6.161 12.722 1.00 0.00 C ATOM 201 CZ TYR A 12 -0.383 6.333 13.128 1.00 0.00 C ATOM 202 OH TYR A 12 -0.674 7.132 14.214 1.00 0.00 O ATOM 0 H TYR A 12 2.576 2.259 9.150 1.00 0.00 H new ATOM 0 HA TYR A 12 0.358 2.238 11.218 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.426 4.193 9.237 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.284 3.886 9.008 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.918 4.388 10.796 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.266 5.216 11.305 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.441 5.825 12.747 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.743 6.654 13.259 1.00 0.00 H new ATOM 0 HH TYR A 12 0.157 7.499 14.582 1.00 0.00 H new ATOM 212 N LYS A 13 0.627 0.508 8.676 1.00 0.00 N ATOM 213 CA LYS A 13 -0.074 -0.461 7.784 1.00 0.00 C ATOM 214 C LYS A 13 -0.687 -1.592 8.615 1.00 0.00 C ATOM 215 O LYS A 13 -0.193 -2.702 8.629 1.00 0.00 O ATOM 216 CB LYS A 13 1.018 -1.006 6.861 1.00 0.00 C ATOM 217 CG LYS A 13 0.517 -1.001 5.415 1.00 0.00 C ATOM 218 CD LYS A 13 1.171 0.153 4.654 1.00 0.00 C ATOM 219 CE LYS A 13 0.982 1.453 5.436 1.00 0.00 C ATOM 220 NZ LYS A 13 -0.456 1.797 5.267 1.00 0.00 N ATOM 0 H LYS A 13 1.637 0.385 8.742 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.888 0.002 7.226 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.918 -0.397 6.947 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.289 -2.019 7.159 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.754 -1.949 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.568 -0.896 5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.233 -0.047 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.728 0.245 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.236 1.322 6.488 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.625 2.243 5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.812 2.239 6.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.563 2.461 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.999 0.932 5.070 1.00 0.00 H new ATOM 234 N HIS A 14 -1.769 -1.329 9.295 1.00 0.00 N ATOM 235 CA HIS A 14 -2.397 -2.400 10.118 1.00 0.00 C ATOM 236 C HIS A 14 -3.325 -3.232 9.243 1.00 0.00 C ATOM 237 O HIS A 14 -3.563 -4.395 9.500 1.00 0.00 O ATOM 238 CB HIS A 14 -3.190 -1.660 11.196 1.00 0.00 C ATOM 239 CG HIS A 14 -2.286 -1.341 12.354 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.637 -0.122 12.471 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.914 -2.071 13.454 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.914 -0.155 13.604 1.00 0.00 C ATOM 243 NE2 HIS A 14 -1.047 -1.320 14.244 1.00 0.00 N ATOM 0 H HIS A 14 -2.242 -0.426 9.317 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.666 -3.080 10.555 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.612 -0.742 10.786 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.027 -2.273 11.532 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.243 -3.076 13.674 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.300 0.662 13.954 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.608 -1.599 15.122 1.00 0.00 H new ATOM 251 N TYR A 15 -3.821 -2.656 8.188 1.00 0.00 N ATOM 252 CA TYR A 15 -4.698 -3.432 7.274 1.00 0.00 C ATOM 253 C TYR A 15 -3.834 -4.089 6.195 1.00 0.00 C ATOM 254 O TYR A 15 -4.331 -4.740 5.298 1.00 0.00 O ATOM 255 CB TYR A 15 -5.663 -2.415 6.658 1.00 0.00 C ATOM 256 CG TYR A 15 -4.895 -1.224 6.134 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.998 -1.380 5.069 1.00 0.00 C ATOM 258 CD2 TYR A 15 -5.083 0.037 6.712 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.291 -0.273 4.583 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.377 1.143 6.226 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.481 0.988 5.162 1.00 0.00 C ATOM 262 OH TYR A 15 -2.786 2.079 4.682 1.00 0.00 O ATOM 0 H TYR A 15 -3.658 -1.686 7.919 1.00 0.00 H new ATOM 0 HA TYR A 15 -5.246 -4.222 7.787 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -6.226 -2.880 5.848 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -6.388 -2.091 7.405 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.852 -2.353 4.623 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.774 0.156 7.534 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.599 -0.392 3.762 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.523 2.116 6.672 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.329 2.544 4.011 1.00 0.00 H new ATOM 272 N CYS A 16 -2.533 -3.926 6.279 1.00 0.00 N ATOM 273 CA CYS A 16 -1.639 -4.545 5.258 1.00 0.00 C ATOM 274 C CYS A 16 -0.208 -4.636 5.796 1.00 0.00 C ATOM 275 O CYS A 16 0.407 -3.639 6.120 1.00 0.00 O ATOM 276 CB CYS A 16 -1.700 -3.608 4.052 1.00 0.00 C ATOM 277 SG CYS A 16 -3.042 -4.124 2.953 1.00 0.00 S ATOM 0 H CYS A 16 -2.058 -3.393 7.008 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.948 -5.558 5.000 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.861 -2.582 4.383 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.751 -3.625 3.517 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.550 -4.784 1.947 1.00 0.00 H new ATOM 282 N ILE A 17 0.329 -5.822 5.893 1.00 0.00 N ATOM 283 CA ILE A 17 1.721 -5.965 6.408 1.00 0.00 C ATOM 284 C ILE A 17 2.722 -5.541 5.329 1.00 0.00 C ATOM 285 O ILE A 17 3.354 -4.509 5.426 1.00 0.00 O ATOM 286 CB ILE A 17 1.875 -7.451 6.731 1.00 0.00 C ATOM 287 CG1 ILE A 17 0.796 -7.871 7.733 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.256 -7.702 7.338 1.00 0.00 C ATOM 289 CD1 ILE A 17 0.855 -6.961 8.961 1.00 0.00 C ATOM 0 H ILE A 17 -0.134 -6.695 5.639 1.00 0.00 H new ATOM 0 HA ILE A 17 1.908 -5.340 7.282 1.00 0.00 H new ATOM 0 HB ILE A 17 1.769 -8.033 5.815 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.189 -7.810 7.270 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.945 -8.909 8.030 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.365 -8.762 7.568 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.026 -7.404 6.626 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.363 -7.119 8.253 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.086 -7.261 9.673 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.836 -7.044 9.429 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.685 -5.928 8.657 1.00 0.00 H new ATOM 301 N LYS A 18 2.868 -6.329 4.299 1.00 0.00 N ATOM 302 CA LYS A 18 3.825 -5.966 3.213 1.00 0.00 C ATOM 303 C LYS A 18 3.074 -5.351 2.028 1.00 0.00 C ATOM 304 O LYS A 18 2.980 -5.935 0.966 1.00 0.00 O ATOM 305 CB LYS A 18 4.491 -7.283 2.808 1.00 0.00 C ATOM 306 CG LYS A 18 3.451 -8.220 2.186 1.00 0.00 C ATOM 307 CD LYS A 18 3.848 -9.674 2.447 1.00 0.00 C ATOM 308 CE LYS A 18 4.047 -9.894 3.949 1.00 0.00 C ATOM 309 NZ LYS A 18 5.509 -10.117 4.115 1.00 0.00 N ATOM 0 H LYS A 18 2.367 -7.207 4.162 1.00 0.00 H new ATOM 0 HA LYS A 18 4.557 -5.228 3.539 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.294 -7.091 2.096 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.944 -7.755 3.680 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.467 -8.020 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.379 -8.039 1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.076 -10.345 2.071 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.766 -9.912 1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.712 -9.030 4.522 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.474 -10.752 4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.801 -9.811 5.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.722 -11.128 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.027 -9.568 3.400 1.00 0.00 H new ATOM 323 N GLY A 19 2.538 -4.174 2.204 1.00 0.00 N ATOM 324 CA GLY A 19 1.793 -3.520 1.089 1.00 0.00 C ATOM 325 C GLY A 19 1.702 -2.014 1.345 1.00 0.00 C ATOM 326 O GLY A 19 1.514 -1.575 2.463 1.00 0.00 O ATOM 0 H GLY A 19 2.583 -3.637 3.070 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.298 -3.708 0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.793 -3.946 1.007 1.00 0.00 H new ATOM 330 N ARG A 20 1.829 -1.219 0.317 1.00 0.00 N ATOM 331 CA ARG A 20 1.744 0.259 0.501 1.00 0.00 C ATOM 332 C ARG A 20 0.325 0.741 0.192 1.00 0.00 C ATOM 333 O ARG A 20 -0.331 0.236 -0.696 1.00 0.00 O ATOM 334 CB ARG A 20 2.741 0.843 -0.503 1.00 0.00 C ATOM 335 CG ARG A 20 2.170 0.728 -1.918 1.00 0.00 C ATOM 336 CD ARG A 20 3.303 0.428 -2.904 1.00 0.00 C ATOM 337 NE ARG A 20 3.615 -1.014 -2.702 1.00 0.00 N ATOM 338 CZ ARG A 20 4.642 -1.550 -3.302 1.00 0.00 C ATOM 339 NH1 ARG A 20 4.690 -1.583 -4.606 1.00 0.00 N ATOM 340 NH2 ARG A 20 5.620 -2.051 -2.599 1.00 0.00 N ATOM 0 H ARG A 20 1.988 -1.529 -0.642 1.00 0.00 H new ATOM 0 HA ARG A 20 1.972 0.565 1.522 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.943 1.887 -0.265 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.691 0.312 -0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.421 -0.063 -1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.668 1.655 -2.195 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.996 0.626 -3.931 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.174 1.052 -2.706 1.00 0.00 H new ATOM 0 HE ARG A 20 3.026 -1.583 -2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.925 -1.190 -5.155 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.492 -2.002 -5.076 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.582 -2.024 -1.580 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.423 -2.470 -3.068 1.00 0.00 H new ATOM 354 N CYS A 21 -0.156 1.714 0.917 1.00 0.00 N ATOM 355 CA CYS A 21 -1.535 2.218 0.658 1.00 0.00 C ATOM 356 C CYS A 21 -1.509 3.721 0.365 1.00 0.00 C ATOM 357 O CYS A 21 -1.007 4.507 1.142 1.00 0.00 O ATOM 358 CB CYS A 21 -2.308 1.936 1.946 1.00 0.00 C ATOM 359 SG CYS A 21 -3.893 2.810 1.904 1.00 0.00 S ATOM 0 H CYS A 21 0.344 2.180 1.674 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.992 1.737 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.475 0.864 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.726 2.258 2.810 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.184 3.123 0.676 1.00 0.00 H new ATOM 364 N ARG A 22 -2.057 4.122 -0.749 1.00 0.00 N ATOM 365 CA ARG A 22 -2.076 5.572 -1.096 1.00 0.00 C ATOM 366 C ARG A 22 -3.396 6.199 -0.642 1.00 0.00 C ATOM 367 O ARG A 22 -4.459 5.824 -1.097 1.00 0.00 O ATOM 368 CB ARG A 22 -1.956 5.618 -2.620 1.00 0.00 C ATOM 369 CG ARG A 22 -0.715 4.840 -3.062 1.00 0.00 C ATOM 370 CD ARG A 22 -1.144 3.568 -3.797 1.00 0.00 C ATOM 371 NE ARG A 22 -1.512 4.021 -5.166 1.00 0.00 N ATOM 372 CZ ARG A 22 -1.381 3.210 -6.181 1.00 0.00 C ATOM 373 NH1 ARG A 22 -0.281 2.523 -6.328 1.00 0.00 N ATOM 374 NH2 ARG A 22 -2.349 3.085 -7.046 1.00 0.00 N ATOM 0 H ARG A 22 -2.494 3.507 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.273 6.126 -0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.848 5.190 -3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.889 6.652 -2.958 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.098 5.459 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.106 4.584 -2.195 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.336 2.837 -3.827 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.988 3.090 -3.299 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.867 4.966 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.475 2.620 -5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.178 1.889 -7.120 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.209 3.621 -6.930 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.246 2.451 -7.839 1.00 0.00 H new ATOM 388 N PHE A 23 -3.341 7.146 0.253 1.00 0.00 N ATOM 389 CA PHE A 23 -4.598 7.787 0.735 1.00 0.00 C ATOM 390 C PHE A 23 -4.803 9.139 0.047 1.00 0.00 C ATOM 391 O PHE A 23 -4.059 10.075 0.262 1.00 0.00 O ATOM 392 CB PHE A 23 -4.397 7.974 2.238 1.00 0.00 C ATOM 393 CG PHE A 23 -5.739 7.996 2.930 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.702 8.941 2.557 1.00 0.00 C ATOM 395 CD2 PHE A 23 -6.020 7.072 3.943 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.947 8.962 3.197 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.265 7.093 4.584 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.229 8.038 4.211 1.00 0.00 C ATOM 0 H PHE A 23 -2.482 7.504 0.671 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.479 7.184 0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.784 7.165 2.637 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.862 8.904 2.431 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.485 9.654 1.775 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.277 6.343 4.230 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.690 9.691 2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.482 6.380 5.366 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.189 8.054 4.705 1.00 0.00 H new ATOM 408 N VAL A 24 -5.809 9.249 -0.778 1.00 0.00 N ATOM 409 CA VAL A 24 -6.062 10.542 -1.476 1.00 0.00 C ATOM 410 C VAL A 24 -6.904 11.463 -0.590 1.00 0.00 C ATOM 411 O VAL A 24 -8.017 11.134 -0.219 1.00 0.00 O ATOM 412 CB VAL A 24 -6.828 10.167 -2.745 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.863 11.366 -3.694 1.00 0.00 C ATOM 414 CG2 VAL A 24 -6.128 8.994 -3.433 1.00 0.00 C ATOM 0 H VAL A 24 -6.466 8.500 -0.999 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.140 11.076 -1.703 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.847 9.881 -2.483 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.409 11.098 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.360 12.203 -3.204 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.845 11.652 -3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.673 8.725 -4.338 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.109 9.281 -3.694 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.102 8.139 -2.758 1.00 0.00 H new ATOM 424 N VAL A 25 -6.377 12.609 -0.245 1.00 0.00 N ATOM 425 CA VAL A 25 -7.137 13.558 0.622 1.00 0.00 C ATOM 426 C VAL A 25 -8.201 14.293 -0.197 1.00 0.00 C ATOM 427 O VAL A 25 -9.385 14.099 0.000 1.00 0.00 O ATOM 428 CB VAL A 25 -6.089 14.540 1.144 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.760 15.559 2.067 1.00 0.00 C ATOM 430 CG2 VAL A 25 -5.018 13.775 1.924 1.00 0.00 C ATOM 0 H VAL A 25 -5.451 12.929 -0.527 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.660 13.048 1.432 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.627 15.059 0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.013 16.260 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.524 16.104 1.513 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.222 15.040 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.270 14.475 2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.480 13.257 2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.540 13.048 1.268 1.00 0.00 H new ATOM 440 N ALA A 26 -7.793 15.134 -1.113 1.00 0.00 N ATOM 441 CA ALA A 26 -8.789 15.875 -1.943 1.00 0.00 C ATOM 442 C ALA A 26 -9.918 14.928 -2.348 1.00 0.00 C ATOM 443 O ALA A 26 -11.085 15.249 -2.240 1.00 0.00 O ATOM 444 CB ALA A 26 -8.012 16.346 -3.173 1.00 0.00 C ATOM 0 H ALA A 26 -6.816 15.339 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.241 16.712 -1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.678 16.901 -3.834 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -7.191 16.992 -2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.612 15.482 -3.703 1.00 0.00 H new ATOM 450 N GLU A 27 -9.573 13.754 -2.795 1.00 0.00 N ATOM 451 CA GLU A 27 -10.612 12.765 -3.188 1.00 0.00 C ATOM 452 C GLU A 27 -10.579 11.591 -2.207 1.00 0.00 C ATOM 453 O GLU A 27 -9.901 10.610 -2.432 1.00 0.00 O ATOM 454 CB GLU A 27 -10.219 12.307 -4.593 1.00 0.00 C ATOM 455 CG GLU A 27 -11.477 12.131 -5.445 1.00 0.00 C ATOM 456 CD GLU A 27 -11.123 11.383 -6.731 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.422 11.953 -7.551 1.00 0.00 O ATOM 458 OE2 GLU A 27 -11.559 10.252 -6.874 1.00 0.00 O ATOM 0 H GLU A 27 -8.610 13.436 -2.905 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.620 13.179 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.555 13.039 -5.053 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.669 11.367 -4.540 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.233 11.578 -4.887 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.906 13.104 -5.684 1.00 0.00 H new ATOM 465 N GLN A 28 -11.293 11.702 -1.115 1.00 0.00 N ATOM 466 CA GLN A 28 -11.304 10.610 -0.093 1.00 0.00 C ATOM 467 C GLN A 28 -11.203 9.236 -0.758 1.00 0.00 C ATOM 468 O GLN A 28 -12.195 8.637 -1.124 1.00 0.00 O ATOM 469 CB GLN A 28 -12.646 10.758 0.626 1.00 0.00 C ATOM 470 CG GLN A 28 -13.785 10.646 -0.390 1.00 0.00 C ATOM 471 CD GLN A 28 -14.615 9.396 -0.093 1.00 0.00 C ATOM 472 OE1 GLN A 28 -14.541 8.847 0.989 1.00 0.00 O ATOM 473 NE2 GLN A 28 -15.408 8.919 -1.013 1.00 0.00 N ATOM 0 H GLN A 28 -11.873 12.509 -0.886 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.457 10.685 0.589 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.748 9.987 1.389 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.693 11.720 1.136 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -14.416 11.534 -0.344 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.381 10.595 -1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -15.471 9.379 -1.921 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -15.965 8.086 -0.824 1.00 0.00 H new ATOM 482 N THR A 29 -10.009 8.733 -0.921 1.00 0.00 N ATOM 483 CA THR A 29 -9.849 7.397 -1.566 1.00 0.00 C ATOM 484 C THR A 29 -8.679 6.635 -0.941 1.00 0.00 C ATOM 485 O THR A 29 -7.571 6.681 -1.439 1.00 0.00 O ATOM 486 CB THR A 29 -9.567 7.700 -3.038 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.686 8.366 -3.606 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.312 6.393 -3.789 1.00 0.00 C ATOM 0 H THR A 29 -9.141 9.187 -0.637 1.00 0.00 H new ATOM 0 HA THR A 29 -10.733 6.772 -1.438 1.00 0.00 H new ATOM 0 HB THR A 29 -8.687 8.338 -3.116 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.597 9.332 -3.467 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.111 6.609 -4.838 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.453 5.884 -3.352 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.190 5.752 -3.713 1.00 0.00 H new ATOM 496 N PRO A 30 -8.969 5.954 0.134 1.00 0.00 N ATOM 497 CA PRO A 30 -7.932 5.165 0.839 1.00 0.00 C ATOM 498 C PRO A 30 -7.643 3.869 0.073 1.00 0.00 C ATOM 499 O PRO A 30 -8.194 2.828 0.367 1.00 0.00 O ATOM 500 CB PRO A 30 -8.570 4.863 2.191 1.00 0.00 C ATOM 501 CG PRO A 30 -10.047 4.929 1.954 1.00 0.00 C ATOM 502 CD PRO A 30 -10.279 5.859 0.787 1.00 0.00 C ATOM 0 HA PRO A 30 -6.980 5.688 0.930 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.274 3.879 2.555 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.259 5.588 2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.445 3.937 1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.562 5.294 2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.034 5.464 0.108 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.629 6.836 1.120 1.00 0.00 H new ATOM 510 N SER A 31 -6.785 3.926 -0.909 1.00 0.00 N ATOM 511 CA SER A 31 -6.467 2.697 -1.692 1.00 0.00 C ATOM 512 C SER A 31 -5.288 1.956 -1.059 1.00 0.00 C ATOM 513 O SER A 31 -4.249 2.528 -0.802 1.00 0.00 O ATOM 514 CB SER A 31 -6.097 3.202 -3.085 1.00 0.00 C ATOM 515 OG SER A 31 -7.216 3.870 -3.655 1.00 0.00 O ATOM 0 H SER A 31 -6.291 4.769 -1.203 1.00 0.00 H new ATOM 0 HA SER A 31 -7.302 1.997 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.246 3.880 -3.024 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.795 2.368 -3.719 1.00 0.00 H new ATOM 0 HG SER A 31 -6.981 4.197 -4.549 1.00 0.00 H new ATOM 521 N CYS A 32 -5.440 0.684 -0.807 1.00 0.00 N ATOM 522 CA CYS A 32 -4.326 -0.092 -0.192 1.00 0.00 C ATOM 523 C CYS A 32 -3.693 -1.024 -1.231 1.00 0.00 C ATOM 524 O CYS A 32 -4.178 -2.109 -1.483 1.00 0.00 O ATOM 525 CB CYS A 32 -4.976 -0.903 0.929 1.00 0.00 C ATOM 526 SG CYS A 32 -6.302 -1.928 0.246 1.00 0.00 S ATOM 0 H CYS A 32 -6.287 0.149 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.532 0.554 0.182 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.231 -1.532 1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.376 -0.234 1.691 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.903 -2.468 -0.867 1.00 0.00 H new ATOM 531 N VAL A 33 -2.613 -0.607 -1.834 1.00 0.00 N ATOM 532 CA VAL A 33 -1.948 -1.468 -2.853 1.00 0.00 C ATOM 533 C VAL A 33 -0.914 -2.375 -2.179 1.00 0.00 C ATOM 534 O VAL A 33 0.012 -1.913 -1.543 1.00 0.00 O ATOM 535 CB VAL A 33 -1.262 -0.493 -3.810 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.466 -1.278 -4.854 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.322 0.358 -4.512 1.00 0.00 C ATOM 0 H VAL A 33 -2.163 0.292 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.654 -2.117 -3.371 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.587 0.154 -3.250 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.023 -0.583 -5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.287 -1.887 -4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.141 -1.924 -5.416 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.836 1.054 -5.195 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.996 -0.290 -5.073 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.891 0.917 -3.769 1.00 0.00 H new ATOM 547 N CYS A 34 -1.071 -3.664 -2.308 1.00 0.00 N ATOM 548 CA CYS A 34 -0.102 -4.602 -1.668 1.00 0.00 C ATOM 549 C CYS A 34 1.087 -4.856 -2.599 1.00 0.00 C ATOM 550 O CYS A 34 0.998 -4.681 -3.798 1.00 0.00 O ATOM 551 CB CYS A 34 -0.886 -5.897 -1.442 1.00 0.00 C ATOM 552 SG CYS A 34 -2.524 -5.515 -0.769 1.00 0.00 S ATOM 0 H CYS A 34 -1.827 -4.109 -2.828 1.00 0.00 H new ATOM 0 HA CYS A 34 0.301 -4.201 -0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.987 -6.440 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.343 -6.546 -0.755 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.639 -6.038 0.416 1.00 0.00 H new ATOM 557 N ASP A 35 2.203 -5.268 -2.056 1.00 0.00 N ATOM 558 CA ASP A 35 3.394 -5.533 -2.915 1.00 0.00 C ATOM 559 C ASP A 35 2.998 -6.405 -4.111 1.00 0.00 C ATOM 560 O ASP A 35 2.552 -7.524 -3.954 1.00 0.00 O ATOM 561 CB ASP A 35 4.378 -6.277 -2.012 1.00 0.00 C ATOM 562 CG ASP A 35 5.501 -5.326 -1.590 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.194 -4.304 -0.999 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.647 -5.638 -1.864 1.00 0.00 O ATOM 0 H ASP A 35 2.341 -5.432 -1.059 1.00 0.00 H new ATOM 0 HA ASP A 35 3.825 -4.616 -3.318 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.862 -6.661 -1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.793 -7.136 -2.538 1.00 0.00 H new ATOM 569 N GLU A 36 3.156 -5.900 -5.304 1.00 0.00 N ATOM 570 CA GLU A 36 2.786 -6.697 -6.508 1.00 0.00 C ATOM 571 C GLU A 36 3.326 -8.126 -6.388 1.00 0.00 C ATOM 572 O GLU A 36 2.658 -9.082 -6.729 1.00 0.00 O ATOM 573 CB GLU A 36 3.446 -5.973 -7.681 1.00 0.00 C ATOM 574 CG GLU A 36 2.705 -6.314 -8.975 1.00 0.00 C ATOM 575 CD GLU A 36 3.223 -5.427 -10.109 1.00 0.00 C ATOM 576 OE1 GLU A 36 4.186 -5.818 -10.748 1.00 0.00 O ATOM 577 OE2 GLU A 36 2.648 -4.372 -10.318 1.00 0.00 O ATOM 0 H GLU A 36 3.526 -4.969 -5.497 1.00 0.00 H new ATOM 0 HA GLU A 36 1.706 -6.776 -6.632 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.429 -4.896 -7.513 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.493 -6.267 -7.761 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.852 -7.365 -9.225 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.633 -6.165 -8.843 1.00 0.00 H new ATOM 584 N GLY A 37 4.530 -8.279 -5.908 1.00 0.00 N ATOM 585 CA GLY A 37 5.109 -9.645 -5.772 1.00 0.00 C ATOM 586 C GLY A 37 4.763 -10.212 -4.393 1.00 0.00 C ATOM 587 O GLY A 37 5.591 -10.808 -3.732 1.00 0.00 O ATOM 0 H GLY A 37 5.137 -7.518 -5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.718 -10.297 -6.553 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.191 -9.607 -5.900 1.00 0.00 H new ATOM 591 N TYR A 38 3.547 -10.035 -3.955 1.00 0.00 N ATOM 592 CA TYR A 38 3.155 -10.568 -2.619 1.00 0.00 C ATOM 593 C TYR A 38 1.996 -11.564 -2.764 1.00 0.00 C ATOM 594 O TYR A 38 1.475 -11.774 -3.841 1.00 0.00 O ATOM 595 CB TYR A 38 2.748 -9.328 -1.799 1.00 0.00 C ATOM 596 CG TYR A 38 1.249 -9.116 -1.847 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.586 -9.057 -3.079 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.524 -8.984 -0.656 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.800 -8.865 -3.120 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.863 -8.794 -0.698 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.524 -8.734 -1.930 1.00 0.00 C ATOM 602 OH TYR A 38 -2.891 -8.547 -1.972 1.00 0.00 O ATOM 0 H TYR A 38 2.810 -9.546 -4.462 1.00 0.00 H new ATOM 0 HA TYR A 38 3.961 -11.115 -2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.069 -9.450 -0.765 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.257 -8.446 -2.189 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.144 -9.160 -3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.034 -9.029 0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.311 -8.818 -4.071 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.422 -8.694 0.220 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.109 -7.650 -1.643 1.00 0.00 H new ATOM 612 N ILE A 39 1.589 -12.174 -1.684 1.00 0.00 N ATOM 613 CA ILE A 39 0.466 -13.152 -1.754 1.00 0.00 C ATOM 614 C ILE A 39 -0.300 -13.172 -0.428 1.00 0.00 C ATOM 615 O ILE A 39 0.284 -13.166 0.637 1.00 0.00 O ATOM 616 CB ILE A 39 1.134 -14.504 -2.007 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.802 -14.494 -3.383 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.080 -15.611 -1.961 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.300 -15.902 -3.718 1.00 0.00 C ATOM 0 H ILE A 39 1.986 -12.037 -0.755 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.253 -12.900 -2.533 1.00 0.00 H new ATOM 0 HB ILE A 39 1.886 -14.686 -1.239 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.094 -14.157 -4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.635 -13.791 -3.390 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.556 -16.575 -2.141 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.396 -15.619 -0.981 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.673 -15.429 -2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.776 -15.896 -4.698 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.022 -16.221 -2.966 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.457 -16.593 -3.728 1.00 0.00 H new ATOM 631 N GLY A 40 -1.604 -13.198 -0.486 1.00 0.00 N ATOM 632 CA GLY A 40 -2.404 -13.221 0.772 1.00 0.00 C ATOM 633 C GLY A 40 -3.425 -12.082 0.754 1.00 0.00 C ATOM 634 O GLY A 40 -3.346 -11.177 -0.053 1.00 0.00 O ATOM 0 H GLY A 40 -2.149 -13.204 -1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.915 -14.179 0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.746 -13.119 1.635 1.00 0.00 H new ATOM 638 N ALA A 41 -4.384 -12.121 1.640 1.00 0.00 N ATOM 639 CA ALA A 41 -5.411 -11.040 1.677 1.00 0.00 C ATOM 640 C ALA A 41 -4.909 -9.868 2.524 1.00 0.00 C ATOM 641 O ALA A 41 -5.131 -8.717 2.203 1.00 0.00 O ATOM 642 CB ALA A 41 -6.638 -11.684 2.322 1.00 0.00 C ATOM 0 H ALA A 41 -4.501 -12.854 2.339 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.634 -10.644 0.686 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.442 -10.951 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.965 -12.530 1.717 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.383 -12.031 3.323 1.00 0.00 H new ATOM 648 N ARG A 42 -4.231 -10.153 3.602 1.00 0.00 N ATOM 649 CA ARG A 42 -3.712 -9.057 4.470 1.00 0.00 C ATOM 650 C ARG A 42 -2.232 -8.806 4.168 1.00 0.00 C ATOM 651 O ARG A 42 -1.523 -8.198 4.945 1.00 0.00 O ATOM 652 CB ARG A 42 -3.891 -9.566 5.900 1.00 0.00 C ATOM 653 CG ARG A 42 -5.281 -9.179 6.410 1.00 0.00 C ATOM 654 CD ARG A 42 -6.123 -10.441 6.605 1.00 0.00 C ATOM 655 NE ARG A 42 -7.263 -10.295 5.658 1.00 0.00 N ATOM 656 CZ ARG A 42 -8.480 -10.174 6.114 1.00 0.00 C ATOM 657 NH1 ARG A 42 -8.845 -9.072 6.711 1.00 0.00 N ATOM 658 NH2 ARG A 42 -9.330 -11.153 5.972 1.00 0.00 N ATOM 0 H ARG A 42 -4.014 -11.098 3.920 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.235 -8.115 4.307 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.770 -10.649 5.930 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.123 -9.141 6.547 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.196 -8.636 7.352 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.768 -8.511 5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.544 -11.339 6.390 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.473 -10.527 7.634 1.00 0.00 H new ATOM 0 HE ARG A 42 -7.093 -10.290 4.652 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -8.179 -8.307 6.821 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.796 -8.976 7.068 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.044 -12.013 5.505 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.281 -11.058 6.328 1.00 0.00 H new ATOM 672 N CYS A 43 -1.763 -9.272 3.042 1.00 0.00 N ATOM 673 CA CYS A 43 -0.330 -9.065 2.683 1.00 0.00 C ATOM 674 C CYS A 43 0.574 -9.782 3.689 1.00 0.00 C ATOM 675 O CYS A 43 1.567 -9.245 4.138 1.00 0.00 O ATOM 676 CB CYS A 43 -0.107 -7.551 2.750 1.00 0.00 C ATOM 677 SG CYS A 43 -1.489 -6.691 1.957 1.00 0.00 S ATOM 0 H CYS A 43 -2.311 -9.788 2.354 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.095 -9.464 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.017 -7.233 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.828 -7.290 2.255 1.00 0.00 H new ATOM 0 HG CYS A 43 -2.076 -5.921 2.825 1.00 0.00 H new ATOM 682 N GLU A 44 0.234 -10.991 4.048 1.00 0.00 N ATOM 683 CA GLU A 44 1.069 -11.744 5.028 1.00 0.00 C ATOM 684 C GLU A 44 2.089 -12.625 4.300 1.00 0.00 C ATOM 685 O GLU A 44 3.183 -12.849 4.780 1.00 0.00 O ATOM 686 CB GLU A 44 0.077 -12.606 5.809 1.00 0.00 C ATOM 687 CG GLU A 44 0.770 -13.203 7.036 1.00 0.00 C ATOM 688 CD GLU A 44 0.482 -14.704 7.104 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.471 -15.134 6.476 1.00 0.00 O ATOM 690 OE2 GLU A 44 1.220 -15.398 7.785 1.00 0.00 O ATOM 0 H GLU A 44 -0.587 -11.490 3.705 1.00 0.00 H new ATOM 0 HA GLU A 44 1.638 -11.080 5.679 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.778 -12.005 6.118 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.308 -13.403 5.172 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.845 -13.030 6.980 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.415 -12.712 7.942 1.00 0.00 H new ATOM 697 N ARG A 45 1.743 -13.129 3.146 1.00 0.00 N ATOM 698 CA ARG A 45 2.699 -13.995 2.397 1.00 0.00 C ATOM 699 C ARG A 45 3.479 -13.162 1.377 1.00 0.00 C ATOM 700 O ARG A 45 3.056 -12.097 0.980 1.00 0.00 O ATOM 701 CB ARG A 45 1.825 -15.030 1.689 1.00 0.00 C ATOM 702 CG ARG A 45 2.289 -16.437 2.071 1.00 0.00 C ATOM 703 CD ARG A 45 1.409 -16.976 3.201 1.00 0.00 C ATOM 704 NE ARG A 45 0.921 -18.294 2.711 1.00 0.00 N ATOM 705 CZ ARG A 45 1.770 -19.260 2.481 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.914 -19.284 3.106 1.00 0.00 N ATOM 707 NH2 ARG A 45 1.471 -20.199 1.626 1.00 0.00 N ATOM 0 H ARG A 45 0.843 -12.979 2.691 1.00 0.00 H new ATOM 0 HA ARG A 45 3.434 -14.463 3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.781 -14.892 1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.887 -14.896 0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.233 -17.097 1.206 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.332 -16.414 2.387 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.976 -17.084 4.126 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.579 -16.301 3.412 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.076 -18.443 2.555 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.146 -18.549 3.774 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.577 -20.038 2.927 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.575 -20.178 1.138 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.133 -20.954 1.445 1.00 0.00 H new ATOM 721 N VAL A 46 4.614 -13.641 0.948 1.00 0.00 N ATOM 722 CA VAL A 46 5.416 -12.874 -0.048 1.00 0.00 C ATOM 723 C VAL A 46 6.171 -13.832 -0.972 1.00 0.00 C ATOM 724 O VAL A 46 6.540 -14.924 -0.585 1.00 0.00 O ATOM 725 CB VAL A 46 6.397 -12.046 0.783 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.241 -12.977 1.655 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.314 -11.256 -0.154 1.00 0.00 C ATOM 0 H VAL A 46 5.021 -14.529 1.243 1.00 0.00 H new ATOM 0 HA VAL A 46 4.791 -12.247 -0.684 1.00 0.00 H new ATOM 0 HB VAL A 46 5.843 -11.356 1.420 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.940 -12.386 2.247 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.589 -13.542 2.321 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.796 -13.667 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.014 -10.665 0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.868 -11.947 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.714 -10.593 -0.777 1.00 0.00 H new ATOM 737 N ASP A 47 6.403 -13.434 -2.192 1.00 0.00 N ATOM 738 CA ASP A 47 7.135 -14.321 -3.142 1.00 0.00 C ATOM 739 C ASP A 47 8.363 -13.599 -3.701 1.00 0.00 C ATOM 740 O ASP A 47 8.601 -13.589 -4.892 1.00 0.00 O ATOM 741 CB ASP A 47 6.132 -14.618 -4.258 1.00 0.00 C ATOM 742 CG ASP A 47 6.088 -16.126 -4.517 1.00 0.00 C ATOM 743 OD1 ASP A 47 5.748 -16.854 -3.600 1.00 0.00 O ATOM 744 OD2 ASP A 47 6.396 -16.526 -5.627 1.00 0.00 O ATOM 0 H ASP A 47 6.117 -12.532 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 47 7.494 -15.232 -2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.142 -14.257 -3.977 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.417 -14.090 -5.168 1.00 0.00 H new ATOM 749 N LEU A 48 9.145 -12.993 -2.849 1.00 0.00 N ATOM 750 CA LEU A 48 10.357 -12.271 -3.330 1.00 0.00 C ATOM 751 C LEU A 48 11.616 -12.876 -2.703 1.00 0.00 C ATOM 752 O LEU A 48 12.393 -13.539 -3.361 1.00 0.00 O ATOM 753 CB LEU A 48 10.168 -10.827 -2.867 1.00 0.00 C ATOM 754 CG LEU A 48 10.539 -9.873 -4.003 1.00 0.00 C ATOM 755 CD1 LEU A 48 9.266 -9.393 -4.703 1.00 0.00 C ATOM 756 CD2 LEU A 48 11.290 -8.669 -3.432 1.00 0.00 C ATOM 0 H LEU A 48 8.997 -12.967 -1.840 1.00 0.00 H new ATOM 0 HA LEU A 48 10.477 -12.339 -4.411 1.00 0.00 H new ATOM 0 HB2 LEU A 48 9.134 -10.664 -2.564 1.00 0.00 H new ATOM 0 HB3 LEU A 48 10.791 -10.630 -1.994 1.00 0.00 H new ATOM 0 HG LEU A 48 11.175 -10.392 -4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 48 9.530 -8.713 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 48 8.729 -10.250 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 48 8.630 -8.874 -3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 48 11.555 -7.988 -4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 48 10.654 -8.150 -2.715 1.00 0.00 H new ATOM 0 HD23 LEU A 48 12.197 -9.009 -2.933 1.00 0.00 H new ATOM 768 N PHE A 49 11.822 -12.653 -1.435 1.00 0.00 N ATOM 769 CA PHE A 49 13.030 -13.216 -0.764 1.00 0.00 C ATOM 770 C PHE A 49 12.849 -14.717 -0.525 1.00 0.00 C ATOM 771 O PHE A 49 13.726 -15.509 -0.806 1.00 0.00 O ATOM 772 CB PHE A 49 13.129 -12.467 0.566 1.00 0.00 C ATOM 773 CG PHE A 49 14.070 -11.297 0.417 1.00 0.00 C ATOM 774 CD1 PHE A 49 14.143 -10.608 -0.799 1.00 0.00 C ATOM 775 CD2 PHE A 49 14.869 -10.900 1.496 1.00 0.00 C ATOM 776 CE1 PHE A 49 15.016 -9.522 -0.936 1.00 0.00 C ATOM 777 CE2 PHE A 49 15.742 -9.814 1.359 1.00 0.00 C ATOM 778 CZ PHE A 49 15.816 -9.125 0.142 1.00 0.00 C ATOM 0 H PHE A 49 11.207 -12.105 -0.833 1.00 0.00 H new ATOM 0 HA PHE A 49 13.931 -13.097 -1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 49 12.143 -12.117 0.873 1.00 0.00 H new ATOM 0 HB3 PHE A 49 13.487 -13.138 1.347 1.00 0.00 H new ATOM 0 HD1 PHE A 49 13.526 -10.914 -1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 49 14.812 -11.432 2.434 1.00 0.00 H new ATOM 0 HE1 PHE A 49 15.072 -8.990 -1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 49 16.358 -9.508 2.191 1.00 0.00 H new ATOM 0 HZ PHE A 49 16.490 -8.288 0.035 1.00 0.00 H new ATOM 788 N TYR A 50 11.719 -15.113 -0.008 1.00 0.00 N ATOM 789 CA TYR A 50 11.483 -16.563 0.247 1.00 0.00 C ATOM 790 C TYR A 50 11.329 -17.316 -1.077 1.00 0.00 C ATOM 791 O TYR A 50 10.202 -17.488 -1.510 1.00 0.00 O ATOM 792 CB TYR A 50 10.182 -16.618 1.050 1.00 0.00 C ATOM 793 CG TYR A 50 9.873 -18.051 1.410 1.00 0.00 C ATOM 794 CD1 TYR A 50 10.832 -18.831 2.068 1.00 0.00 C ATOM 795 CD2 TYR A 50 8.626 -18.600 1.088 1.00 0.00 C ATOM 796 CE1 TYR A 50 10.545 -20.160 2.401 1.00 0.00 C ATOM 797 CE2 TYR A 50 8.339 -19.929 1.422 1.00 0.00 C ATOM 798 CZ TYR A 50 9.298 -20.709 2.079 1.00 0.00 C ATOM 799 OH TYR A 50 9.015 -22.018 2.408 1.00 0.00 O ATOM 800 OXT TYR A 50 12.341 -17.706 -1.635 1.00 0.00 O ATOM 0 H TYR A 50 10.949 -14.496 0.249 1.00 0.00 H new ATOM 0 HA TYR A 50 12.312 -17.028 0.781 1.00 0.00 H new ATOM 0 HB2 TYR A 50 10.275 -16.017 1.954 1.00 0.00 H new ATOM 0 HB3 TYR A 50 9.364 -16.194 0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 50 11.793 -18.407 2.319 1.00 0.00 H new ATOM 0 HD2 TYR A 50 7.885 -17.998 0.582 1.00 0.00 H new ATOM 0 HE1 TYR A 50 11.286 -20.762 2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 50 7.377 -20.353 1.173 1.00 0.00 H new ATOM 0 HH TYR A 50 8.107 -22.240 2.114 1.00 0.00 H new TER 810 TYR A 50