USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 633 hydrogens (5 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 Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0425 (180deg=-0.306) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -83:sc= 0.943 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.036 USER MOD Single : A 22 LYS NZ :NH3+ 140:sc= -0.0593 (180deg=-0.588) USER MOD Single : A 24 LYS NZ :NH3+ -170:sc=-0.00261 (180deg=-0.153) USER MOD Single : A 27 HIS : no HD1:sc= -1.27 X(o=-1.3,f=-0.85) USER MOD Single : A 31 SER OG : rot 64:sc= 1.22 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -146:sc= -0.0516 (180deg=-0.396) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.175 F(o=-1.7,f=-0.18) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.277 F(o=-1,f=-0.28) USER MOD Single : A 46 THR OG1 : rot -136:sc= 0.154 USER MOD Single : A 51 LYS NZ :NH3+ -148:sc= 0 (180deg=-1.1) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.222 F(o=-1.9,f=-0.22) USER MOD Single : A 54 TYR OH : rot -32:sc= 0.127 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 164:sc= -0.0474 (180deg=-0.318) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 158:sc= -0.0798 (180deg=-0.572) USER MOD Single : A 64 LYS NZ :NH3+ -151:sc= -0.225 (180deg=-0.907) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 158:sc= -0.13 (180deg=-0.657) USER MOD Single : A 72 TYR OH : rot 180:sc= -0.279 USER MOD Single : A 75 LYS NZ :NH3+ -157:sc= -0.0633 (180deg=-0.606) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 BME O1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 3 -2.399 -8.516 6.825 1.00 0.00 N ATOM 2 CA ASN A 3 -1.084 -8.954 6.223 1.00 0.00 C ATOM 3 C ASN A 3 -1.173 -8.724 4.712 1.00 0.00 C ATOM 4 O ASN A 3 -2.231 -8.349 4.236 1.00 0.00 O ATOM 5 CB ASN A 3 -0.779 -10.467 6.473 1.00 0.00 C ATOM 6 CG ASN A 3 -0.746 -10.740 7.982 1.00 0.00 C ATOM 7 OD1 ASN A 3 0.057 -10.186 8.709 1.00 0.00 O ATOM 8 ND2 ASN A 3 -1.597 -11.587 8.497 1.00 0.00 N ATOM 0 HA ASN A 3 -0.285 -8.379 6.690 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.540 -11.086 5.997 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.177 -10.735 6.023 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.584 -11.778 9.499 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.275 -12.057 7.897 1.00 0.00 H new ATOM 15 N ALA A 4 -0.094 -8.940 3.992 1.00 0.00 N ATOM 16 CA ALA A 4 -0.089 -8.743 2.508 1.00 0.00 C ATOM 17 C ALA A 4 -0.335 -7.258 2.200 1.00 0.00 C ATOM 18 O ALA A 4 -1.466 -6.826 2.102 1.00 0.00 O ATOM 19 CB ALA A 4 -1.195 -9.628 1.850 1.00 0.00 C ATOM 0 H ALA A 4 0.797 -9.250 4.379 1.00 0.00 H new ATOM 0 HA ALA A 4 0.876 -9.040 2.099 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.185 -9.479 0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.002 -10.677 2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.170 -9.346 2.246 1.00 0.00 H new ATOM 25 N PRO A 5 0.735 -6.506 2.066 1.00 0.00 N ATOM 26 CA PRO A 5 0.661 -5.085 1.637 1.00 0.00 C ATOM 27 C PRO A 5 0.131 -5.074 0.196 1.00 0.00 C ATOM 28 O PRO A 5 0.826 -5.445 -0.729 1.00 0.00 O ATOM 29 CB PRO A 5 2.101 -4.564 1.793 1.00 0.00 C ATOM 30 CG PRO A 5 2.766 -5.588 2.762 1.00 0.00 C ATOM 31 CD PRO A 5 2.141 -6.925 2.330 1.00 0.00 C ATOM 0 HA PRO A 5 -0.009 -4.446 2.211 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.619 -4.527 0.834 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.119 -3.555 2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.851 -5.597 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.548 -5.358 3.805 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.622 -7.338 1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.206 -7.683 3.111 1.00 0.00 H new ATOM 39 N LYS A 6 -1.094 -4.648 0.055 1.00 0.00 N ATOM 40 CA LYS A 6 -1.741 -4.587 -1.293 1.00 0.00 C ATOM 41 C LYS A 6 -1.554 -3.173 -1.859 1.00 0.00 C ATOM 42 O LYS A 6 -2.501 -2.484 -2.186 1.00 0.00 O ATOM 43 CB LYS A 6 -3.249 -4.919 -1.132 1.00 0.00 C ATOM 44 CG LYS A 6 -3.448 -6.312 -0.490 1.00 0.00 C ATOM 45 CD LYS A 6 -4.932 -6.519 -0.091 1.00 0.00 C ATOM 46 CE LYS A 6 -5.854 -6.607 -1.324 1.00 0.00 C ATOM 47 NZ LYS A 6 -5.498 -7.797 -2.147 1.00 0.00 N ATOM 0 H LYS A 6 -1.685 -4.335 0.825 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.291 -5.306 -1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.728 -4.159 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.737 -4.891 -2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.142 -7.089 -1.191 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.812 -6.408 0.390 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.025 -7.432 0.498 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.255 -5.695 0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.894 -6.674 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.761 -5.701 -1.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.280 -8.016 -2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.638 -7.595 -2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.328 -8.612 -1.524 1.00 0.00 H new ATOM 61 N ARG A 7 -0.296 -2.808 -1.936 1.00 0.00 N ATOM 62 CA ARG A 7 0.163 -1.477 -2.454 1.00 0.00 C ATOM 63 C ARG A 7 -0.079 -0.381 -1.384 1.00 0.00 C ATOM 64 O ARG A 7 -1.195 0.090 -1.269 1.00 0.00 O ATOM 65 CB ARG A 7 -0.604 -1.074 -3.759 1.00 0.00 C ATOM 66 CG ARG A 7 0.133 0.137 -4.401 1.00 0.00 C ATOM 67 CD ARG A 7 -0.806 0.903 -5.344 1.00 0.00 C ATOM 68 NE ARG A 7 -1.298 -0.018 -6.412 1.00 0.00 N ATOM 69 CZ ARG A 7 -1.113 0.264 -7.678 1.00 0.00 C ATOM 70 NH1 ARG A 7 -1.345 1.475 -8.109 1.00 0.00 N ATOM 71 NH2 ARG A 7 -0.702 -0.686 -8.472 1.00 0.00 N ATOM 0 H ARG A 7 0.472 -3.413 -1.644 1.00 0.00 H new ATOM 0 HA ARG A 7 1.226 -1.563 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.636 -1.912 -4.455 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.636 -0.812 -3.528 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.496 0.804 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.006 -0.212 -4.953 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.648 1.311 -4.784 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.281 1.747 -5.790 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.784 -0.877 -6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.668 2.194 -7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.203 1.702 -9.093 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.533 -1.622 -8.103 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.550 -0.493 -9.462 1.00 0.00 H new ATOM 85 N PRO A 8 0.929 0.004 -0.626 1.00 0.00 N ATOM 86 CA PRO A 8 0.816 1.152 0.328 1.00 0.00 C ATOM 87 C PRO A 8 0.425 2.477 -0.391 1.00 0.00 C ATOM 88 O PRO A 8 0.265 2.460 -1.594 1.00 0.00 O ATOM 89 CB PRO A 8 2.202 1.181 1.011 1.00 0.00 C ATOM 90 CG PRO A 8 3.136 0.563 -0.049 1.00 0.00 C ATOM 91 CD PRO A 8 2.296 -0.597 -0.598 1.00 0.00 C ATOM 0 HA PRO A 8 0.015 1.038 1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.502 2.197 1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.206 0.604 1.936 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.396 1.280 -0.828 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.072 0.215 0.388 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.626 -0.908 -1.589 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.343 -1.476 0.044 1.00 0.00 H new ATOM 99 N PRO A 9 0.270 3.563 0.349 1.00 0.00 N ATOM 100 CA PRO A 9 0.069 4.966 -0.151 1.00 0.00 C ATOM 101 C PRO A 9 0.519 5.401 -1.572 1.00 0.00 C ATOM 102 O PRO A 9 1.108 4.655 -2.330 1.00 0.00 O ATOM 103 CB PRO A 9 0.714 5.830 0.977 1.00 0.00 C ATOM 104 CG PRO A 9 1.190 4.809 2.059 1.00 0.00 C ATOM 105 CD PRO A 9 0.287 3.601 1.838 1.00 0.00 C ATOM 0 HA PRO A 9 -0.999 5.093 -0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.550 6.415 0.594 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.006 6.536 1.392 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.241 4.552 1.932 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.080 5.212 3.066 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.696 2.689 2.274 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.707 3.740 2.263 1.00 0.00 H new ATOM 113 N SER A 10 0.222 6.642 -1.879 1.00 0.00 N ATOM 114 CA SER A 10 0.573 7.230 -3.215 1.00 0.00 C ATOM 115 C SER A 10 1.764 8.202 -3.195 1.00 0.00 C ATOM 116 O SER A 10 2.757 7.978 -3.859 1.00 0.00 O ATOM 117 CB SER A 10 -0.673 7.960 -3.750 1.00 0.00 C ATOM 118 OG SER A 10 -1.664 6.948 -3.840 1.00 0.00 O ATOM 0 H SER A 10 -0.258 7.285 -1.249 1.00 0.00 H new ATOM 0 HA SER A 10 0.883 6.405 -3.856 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.983 8.761 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.480 8.415 -4.722 1.00 0.00 H new ATOM 0 HG SER A 10 -2.499 7.337 -4.175 1.00 0.00 H new ATOM 124 N ALA A 11 1.598 9.240 -2.416 1.00 0.00 N ATOM 125 CA ALA A 11 2.581 10.352 -2.203 1.00 0.00 C ATOM 126 C ALA A 11 1.661 11.478 -1.735 1.00 0.00 C ATOM 127 O ALA A 11 1.930 12.185 -0.782 1.00 0.00 O ATOM 128 CB ALA A 11 3.264 10.796 -3.508 1.00 0.00 C ATOM 0 H ALA A 11 0.744 9.370 -1.873 1.00 0.00 H new ATOM 0 HA ALA A 11 3.387 10.071 -1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.965 11.603 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.802 9.953 -3.942 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.510 11.147 -4.212 1.00 0.00 H new ATOM 134 N PHE A 12 0.567 11.592 -2.447 1.00 0.00 N ATOM 135 CA PHE A 12 -0.438 12.627 -2.118 1.00 0.00 C ATOM 136 C PHE A 12 -1.215 12.098 -0.920 1.00 0.00 C ATOM 137 O PHE A 12 -1.941 12.832 -0.292 1.00 0.00 O ATOM 138 CB PHE A 12 -1.277 12.864 -3.426 1.00 0.00 C ATOM 139 CG PHE A 12 -2.810 12.825 -3.485 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.617 13.396 -2.528 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.407 12.219 -4.574 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.983 13.367 -2.651 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.780 12.195 -4.696 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.574 12.767 -3.731 1.00 0.00 C ATOM 0 H PHE A 12 0.333 11.004 -3.247 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.042 13.600 -1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.984 13.844 -3.801 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.926 12.128 -4.149 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.169 13.873 -1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.793 11.761 -5.335 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.598 13.822 -1.889 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.234 11.724 -5.555 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.650 12.744 -3.823 1.00 0.00 H new ATOM 154 N PHE A 13 -1.048 10.842 -0.595 1.00 0.00 N ATOM 155 CA PHE A 13 -1.798 10.317 0.577 1.00 0.00 C ATOM 156 C PHE A 13 -1.264 11.060 1.829 1.00 0.00 C ATOM 157 O PHE A 13 -2.030 11.466 2.679 1.00 0.00 O ATOM 158 CB PHE A 13 -1.566 8.801 0.683 1.00 0.00 C ATOM 159 CG PHE A 13 -2.715 8.238 1.537 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.744 8.414 2.910 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.758 7.562 0.927 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.798 7.925 3.655 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.813 7.075 1.673 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.833 7.256 3.038 1.00 0.00 C ATOM 0 H PHE A 13 -0.443 10.176 -1.076 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.871 10.482 0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.556 8.341 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.601 8.588 1.143 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.937 8.937 3.401 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.746 7.414 -0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.812 8.067 4.726 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.623 6.552 1.186 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.657 6.875 3.623 1.00 0.00 H new ATOM 174 N LEU A 14 0.033 11.242 1.925 1.00 0.00 N ATOM 175 CA LEU A 14 0.596 11.959 3.117 1.00 0.00 C ATOM 176 C LEU A 14 -0.103 13.343 3.158 1.00 0.00 C ATOM 177 O LEU A 14 -0.712 13.748 4.125 1.00 0.00 O ATOM 178 CB LEU A 14 2.138 12.133 2.961 1.00 0.00 C ATOM 179 CG LEU A 14 2.985 10.807 2.853 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.576 9.728 3.878 1.00 0.00 C ATOM 181 CD2 LEU A 14 3.029 10.228 1.424 1.00 0.00 C ATOM 0 H LEU A 14 0.720 10.929 1.239 1.00 0.00 H new ATOM 0 HA LEU A 14 0.423 11.401 4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.326 12.732 2.070 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.505 12.705 3.813 1.00 0.00 H new ATOM 0 HG LEU A 14 4.000 11.114 3.107 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.200 8.845 3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.708 10.117 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.531 9.460 3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.627 9.317 1.419 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.016 9.999 1.093 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.475 10.959 0.749 1.00 0.00 H new ATOM 193 N PHE A 15 0.026 14.025 2.054 1.00 0.00 N ATOM 194 CA PHE A 15 -0.566 15.381 1.843 1.00 0.00 C ATOM 195 C PHE A 15 -2.061 15.416 2.302 1.00 0.00 C ATOM 196 O PHE A 15 -2.460 16.214 3.130 1.00 0.00 O ATOM 197 CB PHE A 15 -0.318 15.625 0.337 1.00 0.00 C ATOM 198 CG PHE A 15 -1.005 16.828 -0.319 1.00 0.00 C ATOM 199 CD1 PHE A 15 -0.807 18.124 0.113 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.826 16.598 -1.411 1.00 0.00 C ATOM 201 CE1 PHE A 15 -1.429 19.159 -0.551 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.440 17.635 -2.067 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.241 18.918 -1.637 1.00 0.00 C ATOM 0 H PHE A 15 0.545 13.679 1.247 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.126 16.182 2.438 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.757 15.732 0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.627 14.729 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.171 18.325 0.963 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.985 15.586 -1.752 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.277 20.174 -0.215 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.076 17.439 -2.917 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.720 19.740 -2.148 1.00 0.00 H new ATOM 213 N CYS A 16 -2.829 14.525 1.728 1.00 0.00 N ATOM 214 CA CYS A 16 -4.296 14.383 2.023 1.00 0.00 C ATOM 215 C CYS A 16 -4.572 14.286 3.520 1.00 0.00 C ATOM 216 O CYS A 16 -5.485 14.923 4.005 1.00 0.00 O ATOM 217 CB CYS A 16 -4.884 13.112 1.346 1.00 0.00 C ATOM 218 SG CYS A 16 -4.537 11.466 2.008 1.00 0.00 S ATOM 0 H CYS A 16 -2.486 13.859 1.036 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.771 15.279 1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.968 13.229 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.549 13.117 0.309 1.00 0.00 H new ATOM 223 N SER A 17 -3.799 13.495 4.224 1.00 0.00 N ATOM 224 CA SER A 17 -4.037 13.378 5.693 1.00 0.00 C ATOM 225 C SER A 17 -3.936 14.769 6.342 1.00 0.00 C ATOM 226 O SER A 17 -4.720 15.127 7.202 1.00 0.00 O ATOM 227 CB SER A 17 -2.991 12.415 6.327 1.00 0.00 C ATOM 228 OG SER A 17 -1.753 13.114 6.365 1.00 0.00 O ATOM 0 H SER A 17 -3.030 12.937 3.853 1.00 0.00 H new ATOM 0 HA SER A 17 -5.034 12.973 5.865 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.298 12.119 7.330 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.901 11.502 5.739 1.00 0.00 H new ATOM 0 HG SER A 17 -1.307 13.037 5.496 1.00 0.00 H new ATOM 234 N GLU A 18 -2.951 15.499 5.884 1.00 0.00 N ATOM 235 CA GLU A 18 -2.688 16.879 6.386 1.00 0.00 C ATOM 236 C GLU A 18 -3.709 17.896 5.818 1.00 0.00 C ATOM 237 O GLU A 18 -3.720 19.050 6.202 1.00 0.00 O ATOM 238 CB GLU A 18 -1.248 17.229 5.973 1.00 0.00 C ATOM 239 CG GLU A 18 -0.807 18.578 6.570 1.00 0.00 C ATOM 240 CD GLU A 18 0.667 18.858 6.203 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.503 18.087 6.651 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.879 19.825 5.491 1.00 0.00 O ATOM 0 H GLU A 18 -2.301 15.185 5.163 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.800 16.925 7.469 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.571 16.443 6.306 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.179 17.270 4.886 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.443 19.378 6.192 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.924 18.562 7.654 1.00 0.00 H new ATOM 249 N TYR A 19 -4.544 17.436 4.921 1.00 0.00 N ATOM 250 CA TYR A 19 -5.588 18.297 4.282 1.00 0.00 C ATOM 251 C TYR A 19 -6.978 18.070 4.853 1.00 0.00 C ATOM 252 O TYR A 19 -7.721 19.019 4.989 1.00 0.00 O ATOM 253 CB TYR A 19 -5.588 18.007 2.773 1.00 0.00 C ATOM 254 CG TYR A 19 -4.794 19.108 2.076 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.496 19.358 2.462 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.354 19.848 1.055 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.761 20.335 1.838 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.621 20.823 0.427 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.314 21.078 0.813 1.00 0.00 C ATOM 260 OH TYR A 19 -2.574 22.058 0.181 1.00 0.00 O ATOM 0 H TYR A 19 -4.545 16.470 4.595 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.341 19.339 4.486 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.143 17.032 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.609 17.975 2.392 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.053 18.782 3.261 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.372 19.659 0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.745 20.524 2.150 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.065 21.396 -0.374 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.118 22.480 -0.516 1.00 0.00 H new ATOM 270 N ARG A 20 -7.281 16.832 5.154 1.00 0.00 N ATOM 271 CA ARG A 20 -8.605 16.424 5.725 1.00 0.00 C ATOM 272 C ARG A 20 -9.390 17.601 6.344 1.00 0.00 C ATOM 273 O ARG A 20 -10.351 18.043 5.753 1.00 0.00 O ATOM 274 CB ARG A 20 -8.347 15.309 6.785 1.00 0.00 C ATOM 275 CG ARG A 20 -8.689 13.915 6.217 1.00 0.00 C ATOM 276 CD ARG A 20 -8.199 12.851 7.215 1.00 0.00 C ATOM 277 NE ARG A 20 -8.690 11.515 6.769 1.00 0.00 N ATOM 278 CZ ARG A 20 -9.355 10.753 7.598 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.440 11.209 8.162 1.00 0.00 N ATOM 280 NH2 ARG A 20 -8.901 9.554 7.834 1.00 0.00 N ATOM 0 H ARG A 20 -6.636 16.053 5.021 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.232 16.053 4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.303 15.333 7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.948 15.501 7.674 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.764 13.822 6.061 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.213 13.773 5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.110 12.855 7.268 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.567 13.074 8.216 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.507 11.196 5.818 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.764 12.154 7.955 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.964 10.621 8.810 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.048 9.232 7.377 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.399 8.937 8.476 1.00 0.00 H new ATOM 294 N PRO A 21 -8.968 18.101 7.484 1.00 0.00 N ATOM 295 CA PRO A 21 -9.790 19.012 8.334 1.00 0.00 C ATOM 296 C PRO A 21 -10.135 20.352 7.646 1.00 0.00 C ATOM 297 O PRO A 21 -11.078 21.027 8.016 1.00 0.00 O ATOM 298 CB PRO A 21 -8.940 19.175 9.584 1.00 0.00 C ATOM 299 CG PRO A 21 -7.507 19.106 9.015 1.00 0.00 C ATOM 300 CD PRO A 21 -7.621 17.880 8.098 1.00 0.00 C ATOM 0 HA PRO A 21 -10.779 18.606 8.549 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.133 20.123 10.087 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.128 18.384 10.310 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.236 20.008 8.467 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.758 18.970 9.796 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.828 17.850 7.351 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.571 16.944 8.654 1.00 0.00 H new ATOM 308 N LYS A 22 -9.349 20.673 6.652 1.00 0.00 N ATOM 309 CA LYS A 22 -9.509 21.931 5.860 1.00 0.00 C ATOM 310 C LYS A 22 -10.660 21.829 4.860 1.00 0.00 C ATOM 311 O LYS A 22 -11.451 22.746 4.732 1.00 0.00 O ATOM 312 CB LYS A 22 -8.206 22.209 5.086 1.00 0.00 C ATOM 313 CG LYS A 22 -7.004 22.445 6.023 1.00 0.00 C ATOM 314 CD LYS A 22 -6.966 23.923 6.478 1.00 0.00 C ATOM 315 CE LYS A 22 -5.739 24.157 7.383 1.00 0.00 C ATOM 316 NZ LYS A 22 -4.482 23.797 6.659 1.00 0.00 N ATOM 0 H LYS A 22 -8.571 20.090 6.344 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.731 22.740 6.557 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.991 21.367 4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.344 23.083 4.450 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.076 21.791 6.892 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.077 22.191 5.509 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.920 24.580 5.609 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.880 24.171 7.017 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.701 25.201 7.693 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.828 23.559 8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.742 24.493 6.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.169 22.851 6.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.660 23.796 5.634 1.00 0.00 H new ATOM 330 N ILE A 23 -10.747 20.708 4.190 1.00 0.00 N ATOM 331 CA ILE A 23 -11.843 20.556 3.181 1.00 0.00 C ATOM 332 C ILE A 23 -13.077 20.086 3.912 1.00 0.00 C ATOM 333 O ILE A 23 -14.183 20.471 3.615 1.00 0.00 O ATOM 334 CB ILE A 23 -11.459 19.515 2.072 1.00 0.00 C ATOM 335 CG1 ILE A 23 -10.048 18.896 2.311 1.00 0.00 C ATOM 336 CG2 ILE A 23 -11.500 20.270 0.721 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.718 17.887 1.205 1.00 0.00 C ATOM 0 H ILE A 23 -10.123 19.907 4.292 1.00 0.00 H new ATOM 0 HA ILE A 23 -12.017 21.512 2.687 1.00 0.00 H new ATOM 0 HB ILE A 23 -12.160 18.681 2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.296 19.684 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.019 18.404 3.283 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.239 19.586 -0.086 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -12.503 20.663 0.554 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.787 21.094 0.743 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.730 17.462 1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.462 17.090 1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.727 18.391 0.238 1.00 0.00 H new ATOM 349 N LYS A 24 -12.797 19.250 4.861 1.00 0.00 N ATOM 350 CA LYS A 24 -13.803 18.633 5.751 1.00 0.00 C ATOM 351 C LYS A 24 -14.554 19.740 6.494 1.00 0.00 C ATOM 352 O LYS A 24 -15.694 19.581 6.882 1.00 0.00 O ATOM 353 CB LYS A 24 -13.028 17.750 6.690 1.00 0.00 C ATOM 354 CG LYS A 24 -13.957 16.953 7.636 1.00 0.00 C ATOM 355 CD LYS A 24 -13.130 16.273 8.758 1.00 0.00 C ATOM 356 CE LYS A 24 -12.049 15.334 8.184 1.00 0.00 C ATOM 357 NZ LYS A 24 -12.673 14.277 7.339 1.00 0.00 N ATOM 0 H LYS A 24 -11.843 18.952 5.066 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.549 18.047 5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.416 17.056 6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.346 18.360 7.282 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.698 17.620 8.075 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.503 16.199 7.070 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.657 17.037 9.375 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -13.796 15.706 9.408 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.337 15.908 7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.489 14.874 8.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.960 13.558 7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.453 13.830 7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.041 14.704 6.465 1.00 0.00 H new ATOM 371 N GLY A 25 -13.862 20.838 6.665 1.00 0.00 N ATOM 372 CA GLY A 25 -14.449 22.004 7.370 1.00 0.00 C ATOM 373 C GLY A 25 -15.380 22.752 6.417 1.00 0.00 C ATOM 374 O GLY A 25 -16.501 23.081 6.765 1.00 0.00 O ATOM 0 H GLY A 25 -12.904 20.972 6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.000 21.672 8.250 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.659 22.668 7.721 1.00 0.00 H new ATOM 378 N GLU A 26 -14.875 22.990 5.237 1.00 0.00 N ATOM 379 CA GLU A 26 -15.646 23.707 4.181 1.00 0.00 C ATOM 380 C GLU A 26 -16.911 22.954 3.750 1.00 0.00 C ATOM 381 O GLU A 26 -18.004 23.488 3.771 1.00 0.00 O ATOM 382 CB GLU A 26 -14.710 23.902 2.980 1.00 0.00 C ATOM 383 CG GLU A 26 -13.537 24.821 3.363 1.00 0.00 C ATOM 384 CD GLU A 26 -14.034 26.275 3.488 1.00 0.00 C ATOM 385 OE1 GLU A 26 -14.424 26.807 2.461 1.00 0.00 O ATOM 386 OE2 GLU A 26 -13.999 26.767 4.602 1.00 0.00 O ATOM 0 H GLU A 26 -13.936 22.710 4.954 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.987 24.661 4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -14.331 22.937 2.645 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -15.262 24.334 2.146 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -13.099 24.494 4.306 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -12.752 24.758 2.609 1.00 0.00 H new ATOM 393 N HIS A 27 -16.705 21.720 3.370 1.00 0.00 N ATOM 394 CA HIS A 27 -17.787 20.818 2.905 1.00 0.00 C ATOM 395 C HIS A 27 -17.451 19.403 3.403 1.00 0.00 C ATOM 396 O HIS A 27 -16.733 18.670 2.752 1.00 0.00 O ATOM 397 CB HIS A 27 -17.873 20.851 1.345 1.00 0.00 C ATOM 398 CG HIS A 27 -16.856 21.815 0.719 1.00 0.00 C ATOM 399 ND1 HIS A 27 -17.144 22.957 0.194 1.00 0.00 N ATOM 400 CD2 HIS A 27 -15.486 21.705 0.573 1.00 0.00 C ATOM 401 CE1 HIS A 27 -16.064 23.522 -0.241 1.00 0.00 C ATOM 402 NE2 HIS A 27 -15.008 22.778 -0.028 1.00 0.00 N ATOM 0 H HIS A 27 -15.782 21.286 3.366 1.00 0.00 H new ATOM 0 HA HIS A 27 -18.754 21.134 3.296 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -17.705 19.847 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -18.879 21.145 1.046 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -14.894 20.864 0.902 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -16.037 24.489 -0.721 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -14.038 22.981 -0.271 1.00 0.00 H new ATOM 410 N PRO A 28 -17.972 19.056 4.555 1.00 0.00 N ATOM 411 CA PRO A 28 -18.108 17.637 4.977 1.00 0.00 C ATOM 412 C PRO A 28 -19.345 17.013 4.305 1.00 0.00 C ATOM 413 O PRO A 28 -20.075 16.253 4.913 1.00 0.00 O ATOM 414 CB PRO A 28 -18.201 17.740 6.495 1.00 0.00 C ATOM 415 CG PRO A 28 -19.012 19.055 6.683 1.00 0.00 C ATOM 416 CD PRO A 28 -18.468 20.005 5.590 1.00 0.00 C ATOM 0 HA PRO A 28 -17.287 16.982 4.684 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -18.710 16.881 6.931 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -17.217 17.798 6.961 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.081 18.882 6.562 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -18.867 19.472 7.680 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -19.246 20.661 5.199 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.671 20.645 5.969 1.00 0.00 H new ATOM 424 N GLY A 29 -19.534 17.371 3.060 1.00 0.00 N ATOM 425 CA GLY A 29 -20.679 16.863 2.257 1.00 0.00 C ATOM 426 C GLY A 29 -20.263 16.683 0.794 1.00 0.00 C ATOM 427 O GLY A 29 -21.040 16.961 -0.099 1.00 0.00 O ATOM 0 H GLY A 29 -18.922 18.013 2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.024 15.912 2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -21.515 17.560 2.322 1.00 0.00 H new ATOM 431 N LEU A 30 -19.053 16.221 0.592 1.00 0.00 N ATOM 432 CA LEU A 30 -18.527 15.999 -0.787 1.00 0.00 C ATOM 433 C LEU A 30 -18.655 14.530 -1.247 1.00 0.00 C ATOM 434 O LEU A 30 -19.613 14.194 -1.915 1.00 0.00 O ATOM 435 CB LEU A 30 -17.051 16.409 -0.809 1.00 0.00 C ATOM 436 CG LEU A 30 -16.800 17.883 -0.559 1.00 0.00 C ATOM 437 CD1 LEU A 30 -15.294 18.151 -0.700 1.00 0.00 C ATOM 438 CD2 LEU A 30 -17.596 18.773 -1.546 1.00 0.00 C ATOM 0 H LEU A 30 -18.399 15.985 1.338 1.00 0.00 H new ATOM 0 HA LEU A 30 -19.121 16.600 -1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.516 15.830 -0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.628 16.141 -1.777 1.00 0.00 H new ATOM 0 HG LEU A 30 -17.138 18.134 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -15.094 19.208 -0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.748 17.552 0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -14.969 17.884 -1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.391 19.823 -1.336 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.295 18.542 -2.568 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -18.663 18.582 -1.429 1.00 0.00 H new ATOM 450 N SER A 31 -17.677 13.741 -0.863 1.00 0.00 N ATOM 451 CA SER A 31 -17.543 12.270 -1.162 1.00 0.00 C ATOM 452 C SER A 31 -16.049 11.954 -1.204 1.00 0.00 C ATOM 453 O SER A 31 -15.222 12.844 -1.234 1.00 0.00 O ATOM 454 CB SER A 31 -18.100 11.868 -2.552 1.00 0.00 C ATOM 455 OG SER A 31 -19.501 11.703 -2.381 1.00 0.00 O ATOM 0 H SER A 31 -16.899 14.092 -0.305 1.00 0.00 H new ATOM 0 HA SER A 31 -18.102 11.732 -0.396 1.00 0.00 H new ATOM 0 HB2 SER A 31 -17.886 12.636 -3.295 1.00 0.00 H new ATOM 0 HB3 SER A 31 -17.639 10.946 -2.905 1.00 0.00 H new ATOM 0 HG SER A 31 -19.904 12.561 -2.133 1.00 0.00 H new ATOM 461 N ILE A 32 -15.743 10.685 -1.228 1.00 0.00 N ATOM 462 CA ILE A 32 -14.321 10.221 -1.271 1.00 0.00 C ATOM 463 C ILE A 32 -13.802 10.356 -2.721 1.00 0.00 C ATOM 464 O ILE A 32 -12.666 10.075 -3.038 1.00 0.00 O ATOM 465 CB ILE A 32 -14.360 8.767 -0.763 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.054 8.295 -0.080 1.00 0.00 C ATOM 467 CG2 ILE A 32 -14.781 7.772 -1.880 1.00 0.00 C ATOM 468 CD1 ILE A 32 -11.788 8.424 -0.944 1.00 0.00 C ATOM 0 H ILE A 32 -16.432 9.933 -1.219 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.638 10.804 -0.653 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.125 8.769 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -12.912 8.870 0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.171 7.252 0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -14.795 6.759 -1.478 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -15.775 8.032 -2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.068 7.826 -2.703 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -10.925 8.069 -0.380 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -11.902 7.826 -1.848 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -11.638 9.469 -1.217 1.00 0.00 H new ATOM 480 N GLY A 33 -14.695 10.796 -3.555 1.00 0.00 N ATOM 481 CA GLY A 33 -14.399 11.005 -5.001 1.00 0.00 C ATOM 482 C GLY A 33 -14.308 12.504 -5.265 1.00 0.00 C ATOM 483 O GLY A 33 -13.833 12.918 -6.301 1.00 0.00 O ATOM 0 H GLY A 33 -15.652 11.028 -3.288 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.463 10.516 -5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.181 10.559 -5.616 1.00 0.00 H new ATOM 487 N ASP A 34 -14.759 13.276 -4.311 1.00 0.00 N ATOM 488 CA ASP A 34 -14.742 14.756 -4.422 1.00 0.00 C ATOM 489 C ASP A 34 -13.540 15.260 -3.632 1.00 0.00 C ATOM 490 O ASP A 34 -12.754 16.042 -4.118 1.00 0.00 O ATOM 491 CB ASP A 34 -16.084 15.234 -3.866 1.00 0.00 C ATOM 492 CG ASP A 34 -17.197 15.058 -4.913 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.394 13.928 -5.334 1.00 0.00 O ATOM 494 OD2 ASP A 34 -17.798 16.071 -5.233 1.00 0.00 O ATOM 0 H ASP A 34 -15.149 12.926 -3.436 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.635 15.132 -5.439 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.332 14.672 -2.966 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -16.011 16.283 -3.577 1.00 0.00 H new ATOM 499 N VAL A 35 -13.432 14.782 -2.430 1.00 0.00 N ATOM 500 CA VAL A 35 -12.321 15.143 -1.501 1.00 0.00 C ATOM 501 C VAL A 35 -10.997 14.721 -2.138 1.00 0.00 C ATOM 502 O VAL A 35 -9.959 15.308 -1.901 1.00 0.00 O ATOM 503 CB VAL A 35 -12.582 14.381 -0.176 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.339 14.293 0.731 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.718 15.059 0.603 1.00 0.00 C ATOM 0 H VAL A 35 -14.100 14.123 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.272 16.214 -1.305 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.855 13.364 -0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.590 13.748 1.641 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.540 13.771 0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.006 15.298 0.991 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.895 14.518 1.532 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.440 16.088 0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.626 15.053 0.001 1.00 0.00 H new ATOM 515 N ALA A 36 -11.118 13.708 -2.953 1.00 0.00 N ATOM 516 CA ALA A 36 -9.961 13.131 -3.655 1.00 0.00 C ATOM 517 C ALA A 36 -9.729 13.809 -4.977 1.00 0.00 C ATOM 518 O ALA A 36 -8.597 14.043 -5.343 1.00 0.00 O ATOM 519 CB ALA A 36 -10.251 11.659 -3.834 1.00 0.00 C ATOM 0 H ALA A 36 -12.005 13.250 -3.160 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.048 13.276 -3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.418 11.184 -4.352 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.384 11.193 -2.858 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.161 11.536 -4.421 1.00 0.00 H new ATOM 525 N LYS A 37 -10.793 14.108 -5.665 1.00 0.00 N ATOM 526 CA LYS A 37 -10.605 14.777 -6.967 1.00 0.00 C ATOM 527 C LYS A 37 -10.116 16.216 -6.760 1.00 0.00 C ATOM 528 O LYS A 37 -9.305 16.694 -7.526 1.00 0.00 O ATOM 529 CB LYS A 37 -11.940 14.745 -7.699 1.00 0.00 C ATOM 530 CG LYS A 37 -11.708 15.148 -9.145 1.00 0.00 C ATOM 531 CD LYS A 37 -13.028 15.058 -9.932 1.00 0.00 C ATOM 532 CE LYS A 37 -13.941 16.255 -9.607 1.00 0.00 C ATOM 533 NZ LYS A 37 -15.187 16.182 -10.422 1.00 0.00 N ATOM 0 H LYS A 37 -11.757 13.922 -5.388 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.848 14.264 -7.560 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.375 13.747 -7.649 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.648 15.425 -7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.316 16.164 -9.190 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.960 14.497 -9.597 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -12.818 15.035 -11.001 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.540 14.127 -9.687 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.190 16.255 -8.546 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.417 17.189 -9.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -15.797 16.993 -10.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -14.942 16.203 -11.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -15.692 15.299 -10.206 1.00 0.00 H new ATOM 547 N LYS A 38 -10.586 16.877 -5.736 1.00 0.00 N ATOM 548 CA LYS A 38 -10.164 18.276 -5.477 1.00 0.00 C ATOM 549 C LYS A 38 -8.735 18.328 -4.969 1.00 0.00 C ATOM 550 O LYS A 38 -7.891 18.945 -5.589 1.00 0.00 O ATOM 551 CB LYS A 38 -11.143 18.891 -4.440 1.00 0.00 C ATOM 552 CG LYS A 38 -10.619 20.239 -3.856 1.00 0.00 C ATOM 553 CD LYS A 38 -10.337 21.303 -4.945 1.00 0.00 C ATOM 554 CE LYS A 38 -11.633 21.688 -5.678 1.00 0.00 C ATOM 555 NZ LYS A 38 -11.347 22.772 -6.660 1.00 0.00 N ATOM 0 H LYS A 38 -11.252 16.499 -5.062 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.194 18.849 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.112 19.054 -4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.300 18.182 -3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.352 20.633 -3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.705 20.053 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.894 22.189 -4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.611 20.916 -5.659 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.045 20.819 -6.190 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.383 22.021 -4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.224 23.032 -7.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.972 23.603 -6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.645 22.438 -7.351 1.00 0.00 H new ATOM 569 N LEU A 39 -8.471 17.675 -3.872 1.00 0.00 N ATOM 570 CA LEU A 39 -7.085 17.715 -3.345 1.00 0.00 C ATOM 571 C LEU A 39 -6.130 16.915 -4.255 1.00 0.00 C ATOM 572 O LEU A 39 -4.972 17.267 -4.354 1.00 0.00 O ATOM 573 CB LEU A 39 -7.277 17.248 -1.859 1.00 0.00 C ATOM 574 CG LEU A 39 -6.634 15.957 -1.479 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.140 16.208 -1.214 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.252 15.453 -0.156 1.00 0.00 C ATOM 0 H LEU A 39 -9.140 17.128 -3.330 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.583 18.682 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.890 18.028 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.346 17.168 -1.662 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.779 15.231 -2.279 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.658 15.271 -0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.672 16.603 -2.116 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.030 16.928 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.786 14.509 0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.083 16.191 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.323 15.303 -0.289 1.00 0.00 H new ATOM 588 N GLY A 40 -6.588 15.881 -4.915 1.00 0.00 N ATOM 589 CA GLY A 40 -5.662 15.108 -5.811 1.00 0.00 C ATOM 590 C GLY A 40 -5.127 16.061 -6.890 1.00 0.00 C ATOM 591 O GLY A 40 -3.969 16.004 -7.255 1.00 0.00 O ATOM 0 H GLY A 40 -7.548 15.539 -4.877 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.839 14.688 -5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.189 14.272 -6.271 1.00 0.00 H new ATOM 595 N GLU A 41 -5.985 16.925 -7.375 1.00 0.00 N ATOM 596 CA GLU A 41 -5.543 17.889 -8.421 1.00 0.00 C ATOM 597 C GLU A 41 -4.491 18.803 -7.792 1.00 0.00 C ATOM 598 O GLU A 41 -3.424 18.984 -8.342 1.00 0.00 O ATOM 599 CB GLU A 41 -6.721 18.723 -8.877 1.00 0.00 C ATOM 600 CG GLU A 41 -7.685 17.873 -9.725 1.00 0.00 C ATOM 601 CD GLU A 41 -8.997 18.647 -9.974 1.00 0.00 C ATOM 602 OE1 GLU A 41 -9.639 18.990 -8.993 1.00 0.00 O ATOM 603 OE2 GLU A 41 -9.287 18.855 -11.141 1.00 0.00 O ATOM 0 H GLU A 41 -6.962 17.002 -7.093 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.134 17.358 -9.281 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.247 19.125 -8.011 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.368 19.574 -9.459 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.217 17.619 -10.676 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.899 16.934 -9.215 1.00 0.00 H new ATOM 610 N MET A 42 -4.839 19.337 -6.644 1.00 0.00 N ATOM 611 CA MET A 42 -3.926 20.256 -5.901 1.00 0.00 C ATOM 612 C MET A 42 -2.528 19.668 -5.794 1.00 0.00 C ATOM 613 O MET A 42 -1.546 20.348 -6.010 1.00 0.00 O ATOM 614 CB MET A 42 -4.477 20.476 -4.533 1.00 0.00 C ATOM 615 CG MET A 42 -5.826 21.211 -4.637 1.00 0.00 C ATOM 616 SD MET A 42 -5.788 22.933 -5.197 1.00 0.00 S ATOM 617 CE MET A 42 -6.271 22.685 -6.926 1.00 0.00 C ATOM 0 H MET A 42 -5.734 19.169 -6.185 1.00 0.00 H new ATOM 0 HA MET A 42 -3.858 21.200 -6.442 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.609 19.521 -4.024 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.777 21.061 -3.937 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.466 20.649 -5.317 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.302 21.185 -3.657 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.761 23.415 -7.555 1.00 0.00 H new ATOM 0 HE2 MET A 42 -5.994 21.679 -7.240 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.349 22.812 -7.024 1.00 0.00 H new ATOM 627 N TRP A 43 -2.507 18.413 -5.435 1.00 0.00 N ATOM 628 CA TRP A 43 -1.242 17.645 -5.285 1.00 0.00 C ATOM 629 C TRP A 43 -0.426 17.818 -6.551 1.00 0.00 C ATOM 630 O TRP A 43 0.728 18.196 -6.502 1.00 0.00 O ATOM 631 CB TRP A 43 -1.600 16.188 -5.071 1.00 0.00 C ATOM 632 CG TRP A 43 -0.362 15.317 -5.196 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.157 14.468 -6.222 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.662 15.243 -4.329 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.999 13.924 -5.909 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.581 14.315 -4.785 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.865 15.914 -3.135 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.723 14.052 -4.030 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.996 15.655 -2.376 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.930 14.722 -2.825 1.00 0.00 C ATOM 0 H TRP A 43 -3.347 17.871 -5.233 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.656 17.998 -4.436 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.047 16.057 -4.085 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.346 15.879 -5.803 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.783 14.282 -7.082 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.433 13.225 -6.512 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.142 16.640 -2.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.447 13.330 -4.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.153 16.173 -1.442 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.814 14.518 -2.239 1.00 0.00 H new ATOM 651 N ASN A 44 -1.085 17.543 -7.648 1.00 0.00 N ATOM 652 CA ASN A 44 -0.391 17.665 -8.968 1.00 0.00 C ATOM 653 C ASN A 44 0.191 19.071 -9.193 1.00 0.00 C ATOM 654 O ASN A 44 1.023 19.268 -10.061 1.00 0.00 O ATOM 655 CB ASN A 44 -1.388 17.301 -10.107 1.00 0.00 C ATOM 656 CG ASN A 44 -1.929 15.886 -9.835 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.213 15.667 -9.872 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.181 14.959 -9.587 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.059 17.244 -7.689 1.00 0.00 H new ATOM 0 HA ASN A 44 0.450 16.971 -8.973 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.206 18.021 -10.142 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.889 17.338 -11.076 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.173 15.112 -9.554 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.562 14.029 -9.412 1.00 0.00 H new ATOM 665 N ASN A 45 -0.284 19.996 -8.391 1.00 0.00 N ATOM 666 CA ASN A 45 0.168 21.429 -8.455 1.00 0.00 C ATOM 667 C ASN A 45 0.588 21.949 -7.052 1.00 0.00 C ATOM 668 O ASN A 45 0.375 23.111 -6.757 1.00 0.00 O ATOM 669 CB ASN A 45 -0.991 22.300 -8.994 1.00 0.00 C ATOM 670 CG ASN A 45 -1.753 21.536 -10.073 1.00 0.00 C ATOM 671 OD1 ASN A 45 -2.962 21.150 -9.779 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.262 21.285 -11.157 1.00 0.00 N flip ATOM 0 H ASN A 45 -0.986 19.814 -7.674 1.00 0.00 H new ATOM 0 HA ASN A 45 1.032 21.490 -9.117 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.665 22.568 -8.181 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.599 23.231 -9.403 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.314 21.594 -11.371 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.798 20.765 -11.852 1.00 0.00 H new ATOM 679 N THR A 46 1.176 21.116 -6.221 1.00 0.00 N ATOM 680 CA THR A 46 1.580 21.603 -4.857 1.00 0.00 C ATOM 681 C THR A 46 2.835 22.473 -4.983 1.00 0.00 C ATOM 682 O THR A 46 2.918 23.530 -4.387 1.00 0.00 O ATOM 683 CB THR A 46 1.841 20.370 -3.907 1.00 0.00 C ATOM 684 OG1 THR A 46 2.137 20.958 -2.646 1.00 0.00 O ATOM 685 CG2 THR A 46 3.111 19.548 -4.214 1.00 0.00 C ATOM 0 H THR A 46 1.391 20.139 -6.421 1.00 0.00 H new ATOM 0 HA THR A 46 0.780 22.204 -4.424 1.00 0.00 H new ATOM 0 HB THR A 46 0.978 19.710 -3.992 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.902 20.497 -2.242 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.193 18.726 -3.502 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.049 19.147 -5.226 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.988 20.189 -4.131 1.00 0.00 H new ATOM 693 N ALA A 47 3.759 21.981 -5.764 1.00 0.00 N ATOM 694 CA ALA A 47 5.057 22.670 -6.025 1.00 0.00 C ATOM 695 C ALA A 47 5.897 21.729 -6.881 1.00 0.00 C ATOM 696 O ALA A 47 6.436 22.135 -7.891 1.00 0.00 O ATOM 697 CB ALA A 47 5.830 22.947 -4.711 1.00 0.00 C ATOM 0 H ALA A 47 3.662 21.091 -6.252 1.00 0.00 H new ATOM 0 HA ALA A 47 4.866 23.625 -6.514 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.770 23.449 -4.941 1.00 0.00 H new ATOM 0 HB2 ALA A 47 5.228 23.583 -4.062 1.00 0.00 H new ATOM 0 HB3 ALA A 47 6.037 22.004 -4.205 1.00 0.00 H new ATOM 703 N ALA A 48 5.948 20.508 -6.397 1.00 0.00 N ATOM 704 CA ALA A 48 6.694 19.344 -6.992 1.00 0.00 C ATOM 705 C ALA A 48 7.919 19.229 -6.079 1.00 0.00 C ATOM 706 O ALA A 48 8.415 18.160 -5.778 1.00 0.00 O ATOM 707 CB ALA A 48 7.179 19.596 -8.446 1.00 0.00 C ATOM 0 H ALA A 48 5.459 20.254 -5.539 1.00 0.00 H new ATOM 0 HA ALA A 48 6.060 18.459 -7.049 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.708 18.716 -8.811 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.320 19.794 -9.087 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.850 20.455 -8.462 1.00 0.00 H new ATOM 713 N ASP A 49 8.346 20.397 -5.664 1.00 0.00 N ATOM 714 CA ASP A 49 9.518 20.567 -4.769 1.00 0.00 C ATOM 715 C ASP A 49 9.035 20.442 -3.309 1.00 0.00 C ATOM 716 O ASP A 49 9.822 20.475 -2.383 1.00 0.00 O ATOM 717 CB ASP A 49 10.110 21.956 -5.036 1.00 0.00 C ATOM 718 CG ASP A 49 10.279 22.145 -6.557 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.155 21.489 -7.098 1.00 0.00 O ATOM 720 OD2 ASP A 49 9.514 22.931 -7.091 1.00 0.00 O ATOM 0 H ASP A 49 7.902 21.277 -5.927 1.00 0.00 H new ATOM 0 HA ASP A 49 10.281 19.810 -4.949 1.00 0.00 H new ATOM 0 HB2 ASP A 49 9.456 22.728 -4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 49 11.072 22.058 -4.535 1.00 0.00 H new ATOM 725 N ASP A 50 7.738 20.303 -3.174 1.00 0.00 N ATOM 726 CA ASP A 50 7.066 20.162 -1.848 1.00 0.00 C ATOM 727 C ASP A 50 6.490 18.738 -1.781 1.00 0.00 C ATOM 728 O ASP A 50 5.984 18.319 -0.759 1.00 0.00 O ATOM 729 CB ASP A 50 5.935 21.201 -1.734 1.00 0.00 C ATOM 730 CG ASP A 50 5.227 21.065 -0.373 1.00 0.00 C ATOM 731 OD1 ASP A 50 5.889 21.324 0.620 1.00 0.00 O ATOM 732 OD2 ASP A 50 4.061 20.705 -0.402 1.00 0.00 O ATOM 0 H ASP A 50 7.094 20.281 -3.964 1.00 0.00 H new ATOM 0 HA ASP A 50 7.766 20.329 -1.029 1.00 0.00 H new ATOM 0 HB2 ASP A 50 6.342 22.206 -1.842 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.217 21.059 -2.542 1.00 0.00 H new ATOM 737 N LYS A 51 6.592 18.033 -2.881 1.00 0.00 N ATOM 738 CA LYS A 51 6.080 16.639 -2.941 1.00 0.00 C ATOM 739 C LYS A 51 7.241 15.828 -2.428 1.00 0.00 C ATOM 740 O LYS A 51 7.060 15.053 -1.522 1.00 0.00 O ATOM 741 CB LYS A 51 5.801 16.138 -4.361 1.00 0.00 C ATOM 742 CG LYS A 51 4.618 16.837 -4.998 1.00 0.00 C ATOM 743 CD LYS A 51 4.401 16.165 -6.357 1.00 0.00 C ATOM 744 CE LYS A 51 3.187 16.769 -7.045 1.00 0.00 C ATOM 745 NZ LYS A 51 3.030 16.187 -8.409 1.00 0.00 N ATOM 0 H LYS A 51 7.013 18.372 -3.746 1.00 0.00 H new ATOM 0 HA LYS A 51 5.141 16.566 -2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.686 16.292 -4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.614 15.064 -4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.730 16.745 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.815 17.902 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.285 16.294 -6.981 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.258 15.093 -6.224 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.291 16.578 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.299 17.851 -7.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.617 16.899 -9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.960 15.896 -8.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.402 15.359 -8.363 1.00 0.00 H new ATOM 759 N GLN A 52 8.382 16.038 -3.044 1.00 0.00 N ATOM 760 CA GLN A 52 9.653 15.336 -2.682 1.00 0.00 C ATOM 761 C GLN A 52 9.669 14.734 -1.256 1.00 0.00 C ATOM 762 O GLN A 52 9.864 13.545 -1.149 1.00 0.00 O ATOM 763 CB GLN A 52 10.821 16.355 -2.879 1.00 0.00 C ATOM 764 CG GLN A 52 12.036 15.658 -3.534 1.00 0.00 C ATOM 765 CD GLN A 52 11.734 15.187 -4.975 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.562 15.396 -5.519 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.580 14.611 -5.629 1.00 0.00 N flip ATOM 0 H GLN A 52 8.485 16.697 -3.816 1.00 0.00 H new ATOM 0 HA GLN A 52 9.761 14.471 -3.336 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.488 17.184 -3.504 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.110 16.777 -1.917 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.882 16.345 -3.548 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.331 14.801 -2.928 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.502 14.435 -5.229 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.369 14.303 -6.578 1.00 0.00 H new ATOM 776 N PRO A 53 9.464 15.502 -0.204 1.00 0.00 N ATOM 777 CA PRO A 53 9.307 14.959 1.183 1.00 0.00 C ATOM 778 C PRO A 53 8.287 13.811 1.317 1.00 0.00 C ATOM 779 O PRO A 53 8.605 12.733 1.782 1.00 0.00 O ATOM 780 CB PRO A 53 8.930 16.191 2.024 1.00 0.00 C ATOM 781 CG PRO A 53 8.353 17.170 0.970 1.00 0.00 C ATOM 782 CD PRO A 53 9.330 16.986 -0.195 1.00 0.00 C ATOM 0 HA PRO A 53 10.226 14.479 1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 53 8.196 15.946 2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.796 16.612 2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.331 16.915 0.691 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.337 18.198 1.332 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.933 17.372 -1.134 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.282 17.487 -0.021 1.00 0.00 H new ATOM 790 N TYR A 54 7.084 14.095 0.889 1.00 0.00 N ATOM 791 CA TYR A 54 5.971 13.094 0.954 1.00 0.00 C ATOM 792 C TYR A 54 6.284 11.929 0.018 1.00 0.00 C ATOM 793 O TYR A 54 6.194 10.769 0.370 1.00 0.00 O ATOM 794 CB TYR A 54 4.658 13.769 0.524 1.00 0.00 C ATOM 795 CG TYR A 54 4.253 14.908 1.482 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.123 14.686 2.840 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.999 16.176 0.993 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.747 15.704 3.689 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.624 17.197 1.842 1.00 0.00 C ATOM 800 CZ TYR A 54 3.493 16.969 3.199 1.00 0.00 C ATOM 801 OH TYR A 54 3.112 17.990 4.050 1.00 0.00 O ATOM 0 H TYR A 54 6.819 14.995 0.489 1.00 0.00 H new ATOM 0 HA TYR A 54 5.869 12.720 1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.768 14.166 -0.485 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.862 13.025 0.489 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.319 13.702 3.241 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.095 16.369 -0.065 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.650 15.510 4.747 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.431 18.182 1.443 1.00 0.00 H new ATOM 0 HH TYR A 54 2.591 17.619 4.793 1.00 0.00 H new ATOM 811 N GLU A 55 6.645 12.296 -1.178 1.00 0.00 N ATOM 812 CA GLU A 55 6.992 11.299 -2.227 1.00 0.00 C ATOM 813 C GLU A 55 8.048 10.306 -1.713 1.00 0.00 C ATOM 814 O GLU A 55 7.860 9.107 -1.777 1.00 0.00 O ATOM 815 CB GLU A 55 7.488 12.100 -3.445 1.00 0.00 C ATOM 816 CG GLU A 55 6.584 11.795 -4.649 1.00 0.00 C ATOM 817 CD GLU A 55 7.047 12.604 -5.876 1.00 0.00 C ATOM 818 OE1 GLU A 55 8.154 12.343 -6.321 1.00 0.00 O ATOM 819 OE2 GLU A 55 6.266 13.442 -6.302 1.00 0.00 O ATOM 0 H GLU A 55 6.716 13.268 -1.479 1.00 0.00 H new ATOM 0 HA GLU A 55 6.129 10.693 -2.503 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.473 13.167 -3.224 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.521 11.836 -3.674 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.613 10.729 -4.874 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.550 12.043 -4.409 1.00 0.00 H new ATOM 826 N LYS A 56 9.137 10.838 -1.225 1.00 0.00 N ATOM 827 CA LYS A 56 10.261 10.019 -0.677 1.00 0.00 C ATOM 828 C LYS A 56 9.711 8.920 0.249 1.00 0.00 C ATOM 829 O LYS A 56 10.221 7.816 0.268 1.00 0.00 O ATOM 830 CB LYS A 56 11.220 10.967 0.083 1.00 0.00 C ATOM 831 CG LYS A 56 12.540 10.223 0.446 1.00 0.00 C ATOM 832 CD LYS A 56 12.654 9.923 1.962 1.00 0.00 C ATOM 833 CE LYS A 56 12.851 11.239 2.751 1.00 0.00 C ATOM 834 NZ LYS A 56 13.080 10.945 4.194 1.00 0.00 N ATOM 0 H LYS A 56 9.300 11.844 -1.182 1.00 0.00 H new ATOM 0 HA LYS A 56 10.804 9.524 -1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.443 11.839 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.739 11.332 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.591 9.288 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.392 10.827 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 56 11.755 9.413 2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.492 9.251 2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 56 13.699 11.791 2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 56 11.973 11.875 2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.211 11.836 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.258 10.437 4.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 13.931 10.356 4.298 1.00 0.00 H new ATOM 848 N LYS A 57 8.673 9.251 0.985 1.00 0.00 N ATOM 849 CA LYS A 57 8.075 8.241 1.914 1.00 0.00 C ATOM 850 C LYS A 57 7.406 7.178 1.055 1.00 0.00 C ATOM 851 O LYS A 57 7.726 6.013 1.168 1.00 0.00 O ATOM 852 CB LYS A 57 7.018 8.893 2.831 1.00 0.00 C ATOM 853 CG LYS A 57 7.709 9.817 3.867 1.00 0.00 C ATOM 854 CD LYS A 57 7.167 9.500 5.285 1.00 0.00 C ATOM 855 CE LYS A 57 7.612 8.086 5.750 1.00 0.00 C ATOM 856 NZ LYS A 57 9.099 8.000 5.842 1.00 0.00 N ATOM 0 H LYS A 57 8.221 10.165 0.982 1.00 0.00 H new ATOM 0 HA LYS A 57 8.852 7.814 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.312 9.469 2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.445 8.121 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.789 9.671 3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.522 10.862 3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.527 10.248 5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.079 9.560 5.284 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.170 7.862 6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.243 7.336 5.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.364 7.164 6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.502 7.920 4.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.468 8.856 6.303 1.00 0.00 H new ATOM 870 N ALA A 58 6.488 7.609 0.222 1.00 0.00 N ATOM 871 CA ALA A 58 5.763 6.658 -0.686 1.00 0.00 C ATOM 872 C ALA A 58 6.750 5.625 -1.251 1.00 0.00 C ATOM 873 O ALA A 58 6.507 4.438 -1.194 1.00 0.00 O ATOM 874 CB ALA A 58 5.121 7.443 -1.836 1.00 0.00 C ATOM 0 H ALA A 58 6.207 8.585 0.130 1.00 0.00 H new ATOM 0 HA ALA A 58 4.987 6.139 -0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.594 6.755 -2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.416 8.169 -1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.896 7.964 -2.398 1.00 0.00 H new ATOM 880 N ALA A 59 7.837 6.139 -1.772 1.00 0.00 N ATOM 881 CA ALA A 59 8.909 5.281 -2.362 1.00 0.00 C ATOM 882 C ALA A 59 9.385 4.281 -1.291 1.00 0.00 C ATOM 883 O ALA A 59 9.252 3.089 -1.474 1.00 0.00 O ATOM 884 CB ALA A 59 10.067 6.193 -2.828 1.00 0.00 C ATOM 0 H ALA A 59 8.029 7.140 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 59 8.538 4.721 -3.220 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.859 5.582 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.699 6.895 -3.576 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.461 6.746 -1.975 1.00 0.00 H new ATOM 890 N LYS A 60 9.923 4.801 -0.213 1.00 0.00 N ATOM 891 CA LYS A 60 10.434 3.989 0.938 1.00 0.00 C ATOM 892 C LYS A 60 9.523 2.786 1.209 1.00 0.00 C ATOM 893 O LYS A 60 9.957 1.655 1.312 1.00 0.00 O ATOM 894 CB LYS A 60 10.496 4.888 2.192 1.00 0.00 C ATOM 895 CG LYS A 60 11.194 4.151 3.355 1.00 0.00 C ATOM 896 CD LYS A 60 10.824 4.839 4.682 1.00 0.00 C ATOM 897 CE LYS A 60 11.559 4.135 5.832 1.00 0.00 C ATOM 898 NZ LYS A 60 11.058 4.638 7.143 1.00 0.00 N ATOM 0 H LYS A 60 10.033 5.806 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 60 11.427 3.612 0.693 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.035 5.807 1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.488 5.176 2.490 1.00 0.00 H new ATOM 0 HG2 LYS A 60 10.887 3.105 3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.275 4.164 3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.099 5.893 4.649 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.747 4.795 4.841 1.00 0.00 H new ATOM 0 HE2 LYS A 60 11.408 3.058 5.765 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.631 4.312 5.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.561 4.156 7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.224 5.663 7.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 10.039 4.447 7.222 1.00 0.00 H new ATOM 912 N LEU A 61 8.254 3.085 1.313 1.00 0.00 N ATOM 913 CA LEU A 61 7.255 2.012 1.583 1.00 0.00 C ATOM 914 C LEU A 61 7.136 1.089 0.380 1.00 0.00 C ATOM 915 O LEU A 61 7.396 -0.084 0.540 1.00 0.00 O ATOM 916 CB LEU A 61 5.935 2.718 1.935 1.00 0.00 C ATOM 917 CG LEU A 61 6.243 3.736 3.078 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.956 4.439 3.479 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.921 3.049 4.306 1.00 0.00 C ATOM 0 H LEU A 61 7.868 4.025 1.223 1.00 0.00 H new ATOM 0 HA LEU A 61 7.553 1.372 2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.529 3.231 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.186 1.994 2.257 1.00 0.00 H new ATOM 0 HG LEU A 61 6.956 4.472 2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.164 5.152 4.277 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.547 4.968 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.233 3.702 3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.117 3.794 5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.259 2.280 4.704 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.861 2.593 3.995 1.00 0.00 H new ATOM 931 N LYS A 62 6.752 1.595 -0.767 1.00 0.00 N ATOM 932 CA LYS A 62 6.621 0.753 -2.011 1.00 0.00 C ATOM 933 C LYS A 62 7.764 -0.295 -2.033 1.00 0.00 C ATOM 934 O LYS A 62 7.563 -1.475 -2.240 1.00 0.00 O ATOM 935 CB LYS A 62 6.735 1.663 -3.261 1.00 0.00 C ATOM 936 CG LYS A 62 6.208 0.906 -4.508 1.00 0.00 C ATOM 937 CD LYS A 62 4.651 0.903 -4.540 1.00 0.00 C ATOM 938 CE LYS A 62 4.117 2.317 -4.877 1.00 0.00 C ATOM 939 NZ LYS A 62 4.570 2.725 -6.240 1.00 0.00 N ATOM 0 H LYS A 62 6.517 2.578 -0.902 1.00 0.00 H new ATOM 0 HA LYS A 62 5.655 0.248 -2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 62 6.162 2.578 -3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.773 1.958 -3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.593 1.376 -5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.577 -0.119 -4.499 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.297 0.187 -5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.261 0.580 -3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.028 2.324 -4.830 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.472 3.034 -4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.938 3.464 -6.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.541 3.094 -6.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.547 1.901 -6.874 1.00 0.00 H new ATOM 953 N GLU A 63 8.945 0.227 -1.802 1.00 0.00 N ATOM 954 CA GLU A 63 10.208 -0.562 -1.767 1.00 0.00 C ATOM 955 C GLU A 63 10.124 -1.640 -0.684 1.00 0.00 C ATOM 956 O GLU A 63 10.301 -2.806 -0.977 1.00 0.00 O ATOM 957 CB GLU A 63 11.370 0.445 -1.497 1.00 0.00 C ATOM 958 CG GLU A 63 12.759 -0.235 -1.408 1.00 0.00 C ATOM 959 CD GLU A 63 13.826 0.857 -1.161 1.00 0.00 C ATOM 960 OE1 GLU A 63 14.013 1.652 -2.073 1.00 0.00 O ATOM 961 OE2 GLU A 63 14.392 0.843 -0.079 1.00 0.00 O ATOM 0 H GLU A 63 9.085 1.222 -1.628 1.00 0.00 H new ATOM 0 HA GLU A 63 10.382 -1.080 -2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 63 11.388 1.191 -2.292 1.00 0.00 H new ATOM 0 HB3 GLU A 63 11.173 0.976 -0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.771 -0.966 -0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.976 -0.775 -2.330 1.00 0.00 H new ATOM 968 N LYS A 64 9.850 -1.247 0.538 1.00 0.00 N ATOM 969 CA LYS A 64 9.765 -2.276 1.625 1.00 0.00 C ATOM 970 C LYS A 64 8.761 -3.372 1.272 1.00 0.00 C ATOM 971 O LYS A 64 9.019 -4.546 1.453 1.00 0.00 O ATOM 972 CB LYS A 64 9.349 -1.594 2.942 1.00 0.00 C ATOM 973 CG LYS A 64 10.598 -0.921 3.539 1.00 0.00 C ATOM 974 CD LYS A 64 10.275 -0.401 4.951 1.00 0.00 C ATOM 975 CE LYS A 64 11.590 -0.018 5.654 1.00 0.00 C ATOM 976 NZ LYS A 64 12.454 -1.227 5.818 1.00 0.00 N ATOM 0 H LYS A 64 9.685 -0.283 0.826 1.00 0.00 H new ATOM 0 HA LYS A 64 10.745 -2.739 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.568 -0.856 2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.940 -2.326 3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 64 11.422 -1.633 3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 64 10.920 -0.098 2.902 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.613 0.463 4.892 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.750 -1.166 5.524 1.00 0.00 H new ATOM 0 HE2 LYS A 64 12.116 0.739 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 64 11.376 0.421 6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 13.053 -1.114 6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.855 -2.070 5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.057 -1.340 4.978 1.00 0.00 H new ATOM 990 N TYR A 65 7.638 -2.936 0.767 1.00 0.00 N ATOM 991 CA TYR A 65 6.559 -3.867 0.371 1.00 0.00 C ATOM 992 C TYR A 65 7.151 -4.912 -0.544 1.00 0.00 C ATOM 993 O TYR A 65 7.193 -6.067 -0.185 1.00 0.00 O ATOM 994 CB TYR A 65 5.435 -3.008 -0.302 1.00 0.00 C ATOM 995 CG TYR A 65 4.548 -3.802 -1.287 1.00 0.00 C ATOM 996 CD1 TYR A 65 4.093 -5.072 -0.992 1.00 0.00 C ATOM 997 CD2 TYR A 65 4.189 -3.241 -2.501 1.00 0.00 C ATOM 998 CE1 TYR A 65 3.302 -5.757 -1.885 1.00 0.00 C ATOM 999 CE2 TYR A 65 3.397 -3.932 -3.393 1.00 0.00 C ATOM 1000 CZ TYR A 65 2.946 -5.197 -3.091 1.00 0.00 C ATOM 1001 OH TYR A 65 2.149 -5.889 -3.980 1.00 0.00 O ATOM 0 H TYR A 65 7.425 -1.951 0.612 1.00 0.00 H new ATOM 0 HA TYR A 65 6.116 -4.399 1.213 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.804 -2.579 0.476 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.896 -2.175 -0.833 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.361 -5.531 -0.052 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.534 -2.249 -2.752 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.955 -6.749 -1.636 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.129 -3.478 -4.335 1.00 0.00 H new ATOM 0 HH TYR A 65 1.998 -5.341 -4.778 1.00 0.00 H new ATOM 1011 N GLU A 66 7.592 -4.468 -1.681 1.00 0.00 N ATOM 1012 CA GLU A 66 8.208 -5.366 -2.696 1.00 0.00 C ATOM 1013 C GLU A 66 9.170 -6.437 -2.149 1.00 0.00 C ATOM 1014 O GLU A 66 9.255 -7.520 -2.687 1.00 0.00 O ATOM 1015 CB GLU A 66 8.970 -4.522 -3.682 1.00 0.00 C ATOM 1016 CG GLU A 66 8.023 -3.565 -4.437 1.00 0.00 C ATOM 1017 CD GLU A 66 7.738 -4.118 -5.843 1.00 0.00 C ATOM 1018 OE1 GLU A 66 8.672 -4.114 -6.631 1.00 0.00 O ATOM 1019 OE2 GLU A 66 6.603 -4.518 -6.053 1.00 0.00 O ATOM 0 H GLU A 66 7.551 -3.488 -1.960 1.00 0.00 H new ATOM 0 HA GLU A 66 7.375 -5.911 -3.140 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.734 -3.946 -3.160 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.487 -5.165 -4.394 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.090 -3.451 -3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 66 8.473 -2.575 -4.510 1.00 0.00 H new ATOM 1026 N LYS A 67 9.853 -6.099 -1.089 1.00 0.00 N ATOM 1027 CA LYS A 67 10.835 -7.042 -0.460 1.00 0.00 C ATOM 1028 C LYS A 67 10.249 -8.034 0.526 1.00 0.00 C ATOM 1029 O LYS A 67 10.689 -9.162 0.654 1.00 0.00 O ATOM 1030 CB LYS A 67 11.920 -6.225 0.272 1.00 0.00 C ATOM 1031 CG LYS A 67 13.089 -5.878 -0.651 1.00 0.00 C ATOM 1032 CD LYS A 67 12.664 -4.993 -1.839 1.00 0.00 C ATOM 1033 CE LYS A 67 13.892 -4.716 -2.722 1.00 0.00 C ATOM 1034 NZ LYS A 67 14.442 -5.996 -3.253 1.00 0.00 N ATOM 0 H LYS A 67 9.774 -5.196 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 67 11.231 -7.633 -1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 67 11.481 -5.307 0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.288 -6.793 1.127 1.00 0.00 H new ATOM 0 HG2 LYS A 67 13.860 -5.364 -0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 67 13.534 -6.798 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 67 11.887 -5.490 -2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 67 12.241 -4.056 -1.478 1.00 0.00 H new ATOM 0 HE2 LYS A 67 13.615 -4.060 -3.547 1.00 0.00 H new ATOM 0 HE3 LYS A 67 14.655 -4.196 -2.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 15.002 -5.805 -4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 15.049 -6.438 -2.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.659 -6.639 -3.489 1.00 0.00 H new ATOM 1048 N ASP A 68 9.252 -7.545 1.182 1.00 0.00 N ATOM 1049 CA ASP A 68 8.521 -8.306 2.208 1.00 0.00 C ATOM 1050 C ASP A 68 7.467 -9.136 1.542 1.00 0.00 C ATOM 1051 O ASP A 68 7.022 -10.110 2.112 1.00 0.00 O ATOM 1052 CB ASP A 68 7.876 -7.329 3.157 1.00 0.00 C ATOM 1053 CG ASP A 68 8.894 -6.406 3.879 1.00 0.00 C ATOM 1054 OD1 ASP A 68 10.091 -6.567 3.688 1.00 0.00 O ATOM 1055 OD2 ASP A 68 8.391 -5.564 4.601 1.00 0.00 O ATOM 0 H ASP A 68 8.897 -6.599 1.040 1.00 0.00 H new ATOM 0 HA ASP A 68 9.200 -8.960 2.756 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.166 -6.713 2.605 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.305 -7.882 3.903 1.00 0.00 H new ATOM 1060 N ILE A 69 7.113 -8.718 0.357 1.00 0.00 N ATOM 1061 CA ILE A 69 6.073 -9.465 -0.388 1.00 0.00 C ATOM 1062 C ILE A 69 6.760 -10.527 -1.214 1.00 0.00 C ATOM 1063 O ILE A 69 6.180 -11.542 -1.500 1.00 0.00 O ATOM 1064 CB ILE A 69 5.281 -8.492 -1.278 1.00 0.00 C ATOM 1065 CG1 ILE A 69 4.174 -9.227 -2.034 1.00 0.00 C ATOM 1066 CG2 ILE A 69 6.169 -7.928 -2.349 1.00 0.00 C ATOM 1067 CD1 ILE A 69 3.404 -10.131 -1.090 1.00 0.00 C ATOM 0 H ILE A 69 7.496 -7.901 -0.119 1.00 0.00 H new ATOM 0 HA ILE A 69 5.369 -9.941 0.295 1.00 0.00 H new ATOM 0 HB ILE A 69 4.881 -7.721 -0.620 1.00 0.00 H new ATOM 0 HG12 ILE A 69 3.497 -8.506 -2.492 1.00 0.00 H new ATOM 0 HG13 ILE A 69 4.606 -9.817 -2.842 1.00 0.00 H new ATOM 0 HG21 ILE A 69 5.596 -7.241 -2.972 1.00 0.00 H new ATOM 0 HG22 ILE A 69 7.000 -7.394 -1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 69 6.556 -8.739 -2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 69 2.619 -10.648 -1.641 1.00 0.00 H new ATOM 0 HD12 ILE A 69 4.083 -10.863 -0.653 1.00 0.00 H new ATOM 0 HD13 ILE A 69 2.956 -9.532 -0.297 1.00 0.00 H new ATOM 1079 N ALA A 70 7.973 -10.225 -1.569 1.00 0.00 N ATOM 1080 CA ALA A 70 8.831 -11.138 -2.372 1.00 0.00 C ATOM 1081 C ALA A 70 9.200 -12.280 -1.410 1.00 0.00 C ATOM 1082 O ALA A 70 9.406 -13.406 -1.819 1.00 0.00 O ATOM 1083 CB ALA A 70 10.099 -10.414 -2.830 1.00 0.00 C ATOM 0 H ALA A 70 8.425 -9.344 -1.325 1.00 0.00 H new ATOM 0 HA ALA A 70 8.322 -11.494 -3.268 1.00 0.00 H new ATOM 0 HB1 ALA A 70 10.716 -11.096 -3.416 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.826 -9.554 -3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.660 -10.076 -1.959 1.00 0.00 H new ATOM 1089 N ALA A 71 9.267 -11.924 -0.149 1.00 0.00 N ATOM 1090 CA ALA A 71 9.605 -12.895 0.930 1.00 0.00 C ATOM 1091 C ALA A 71 8.310 -13.672 1.206 1.00 0.00 C ATOM 1092 O ALA A 71 8.319 -14.863 1.440 1.00 0.00 O ATOM 1093 CB ALA A 71 10.056 -12.128 2.179 1.00 0.00 C ATOM 0 H ALA A 71 9.096 -10.974 0.181 1.00 0.00 H new ATOM 0 HA ALA A 71 10.415 -13.568 0.648 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.304 -12.835 2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 71 10.934 -11.528 1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 71 9.251 -11.475 2.515 1.00 0.00 H new ATOM 1099 N TYR A 72 7.225 -12.947 1.170 1.00 0.00 N ATOM 1100 CA TYR A 72 5.867 -13.549 1.407 1.00 0.00 C ATOM 1101 C TYR A 72 5.505 -14.506 0.234 1.00 0.00 C ATOM 1102 O TYR A 72 4.877 -15.539 0.363 1.00 0.00 O ATOM 1103 CB TYR A 72 4.868 -12.416 1.464 1.00 0.00 C ATOM 1104 CG TYR A 72 3.866 -12.554 2.596 1.00 0.00 C ATOM 1105 CD1 TYR A 72 4.217 -12.160 3.868 1.00 0.00 C ATOM 1106 CD2 TYR A 72 2.611 -13.062 2.363 1.00 0.00 C ATOM 1107 CE1 TYR A 72 3.318 -12.272 4.899 1.00 0.00 C ATOM 1108 CE2 TYR A 72 1.709 -13.176 3.392 1.00 0.00 C ATOM 1109 CZ TYR A 72 2.053 -12.783 4.673 1.00 0.00 C ATOM 1110 OH TYR A 72 1.148 -12.901 5.710 1.00 0.00 O ATOM 0 H TYR A 72 7.215 -11.944 0.984 1.00 0.00 H new ATOM 0 HA TYR A 72 5.857 -14.118 2.336 1.00 0.00 H new ATOM 0 HB2 TYR A 72 5.404 -11.474 1.576 1.00 0.00 H new ATOM 0 HB3 TYR A 72 4.331 -12.367 0.517 1.00 0.00 H new ATOM 0 HD1 TYR A 72 5.203 -11.761 4.055 1.00 0.00 H new ATOM 0 HD2 TYR A 72 2.333 -13.373 1.367 1.00 0.00 H new ATOM 0 HE1 TYR A 72 3.600 -11.959 5.893 1.00 0.00 H new ATOM 0 HE2 TYR A 72 0.724 -13.575 3.200 1.00 0.00 H new ATOM 0 HH TYR A 72 0.309 -13.278 5.371 1.00 0.00 H new ATOM 1120 N ARG A 73 5.966 -14.068 -0.900 1.00 0.00 N ATOM 1121 CA ARG A 73 5.796 -14.721 -2.233 1.00 0.00 C ATOM 1122 C ARG A 73 6.689 -15.942 -2.335 1.00 0.00 C ATOM 1123 O ARG A 73 6.358 -16.895 -3.015 1.00 0.00 O ATOM 1124 CB ARG A 73 6.143 -13.642 -3.282 1.00 0.00 C ATOM 1125 CG ARG A 73 6.547 -14.192 -4.637 1.00 0.00 C ATOM 1126 CD ARG A 73 6.696 -13.029 -5.628 1.00 0.00 C ATOM 1127 NE ARG A 73 7.281 -13.572 -6.891 1.00 0.00 N ATOM 1128 CZ ARG A 73 8.430 -13.118 -7.315 1.00 0.00 C ATOM 1129 NH1 ARG A 73 8.461 -11.984 -7.957 1.00 0.00 N ATOM 1130 NH2 ARG A 73 9.507 -13.816 -7.080 1.00 0.00 N ATOM 0 H ARG A 73 6.503 -13.203 -0.960 1.00 0.00 H new ATOM 0 HA ARG A 73 4.780 -15.083 -2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 73 5.281 -12.988 -3.411 1.00 0.00 H new ATOM 0 HB3 ARG A 73 6.955 -13.026 -2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 73 7.486 -14.739 -4.556 1.00 0.00 H new ATOM 0 HG3 ARG A 73 5.797 -14.897 -4.995 1.00 0.00 H new ATOM 0 HD2 ARG A 73 5.728 -12.568 -5.824 1.00 0.00 H new ATOM 0 HD3 ARG A 73 7.340 -12.254 -5.212 1.00 0.00 H new ATOM 0 HE ARG A 73 6.787 -14.292 -7.418 1.00 0.00 H new ATOM 0 HH11 ARG A 73 7.597 -11.467 -8.121 1.00 0.00 H new ATOM 0 HH12 ARG A 73 9.349 -11.614 -8.296 1.00 0.00 H new ATOM 0 HH21 ARG A 73 9.442 -14.699 -6.573 1.00 0.00 H new ATOM 0 HH22 ARG A 73 10.414 -13.479 -7.403 1.00 0.00 H new ATOM 1144 N ALA A 74 7.796 -15.824 -1.648 1.00 0.00 N ATOM 1145 CA ALA A 74 8.843 -16.903 -1.582 1.00 0.00 C ATOM 1146 C ALA A 74 8.246 -18.323 -1.702 1.00 0.00 C ATOM 1147 O ALA A 74 8.806 -19.194 -2.340 1.00 0.00 O ATOM 1148 CB ALA A 74 9.584 -16.776 -0.260 1.00 0.00 C ATOM 0 H ALA A 74 8.031 -14.992 -1.107 1.00 0.00 H new ATOM 0 HA ALA A 74 9.516 -16.769 -2.429 1.00 0.00 H new ATOM 0 HB1 ALA A 74 10.348 -17.551 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.056 -15.795 -0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 74 8.880 -16.890 0.564 1.00 0.00 H new ATOM 1154 N LYS A 75 7.109 -18.480 -1.067 1.00 0.00 N ATOM 1155 CA LYS A 75 6.359 -19.773 -1.053 1.00 0.00 C ATOM 1156 C LYS A 75 5.246 -19.710 -2.104 1.00 0.00 C ATOM 1157 O LYS A 75 5.094 -20.613 -2.904 1.00 0.00 O ATOM 1158 CB LYS A 75 5.781 -19.976 0.380 1.00 0.00 C ATOM 1159 CG LYS A 75 4.860 -21.227 0.483 1.00 0.00 C ATOM 1160 CD LYS A 75 3.393 -20.898 0.094 1.00 0.00 C ATOM 1161 CE LYS A 75 2.563 -22.194 0.073 1.00 0.00 C ATOM 1162 NZ LYS A 75 3.069 -23.100 -0.998 1.00 0.00 N ATOM 0 H LYS A 75 6.655 -17.735 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 75 7.006 -20.616 -1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 75 6.603 -20.076 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 75 5.217 -19.089 0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 75 5.241 -22.013 -0.169 1.00 0.00 H new ATOM 0 HG3 LYS A 75 4.887 -21.616 1.501 1.00 0.00 H new ATOM 0 HD2 LYS A 75 2.966 -20.192 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 75 3.364 -20.419 -0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.623 -22.691 1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 75 1.512 -21.961 -0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 2.317 -23.762 -1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 3.357 -22.536 -1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 3.886 -23.635 -0.642 1.00 0.00 H new ATOM 1176 N GLY A 76 4.504 -18.634 -2.056 1.00 0.00 N ATOM 1177 CA GLY A 76 3.371 -18.392 -2.992 1.00 0.00 C ATOM 1178 C GLY A 76 2.129 -18.185 -2.147 1.00 0.00 C ATOM 1179 O GLY A 76 1.038 -18.539 -2.552 1.00 0.00 O ATOM 0 H GLY A 76 4.646 -17.885 -1.378 1.00 0.00 H new ATOM 0 HA2 GLY A 76 3.565 -17.517 -3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 76 3.241 -19.239 -3.666 1.00 0.00 H new ATOM 1183 N LYS A 77 2.352 -17.599 -0.992 1.00 0.00 N ATOM 1184 CA LYS A 77 1.269 -17.304 -0.007 1.00 0.00 C ATOM 1185 C LYS A 77 0.569 -18.619 0.411 1.00 0.00 C ATOM 1186 O LYS A 77 0.708 -19.628 -0.253 1.00 0.00 O ATOM 1187 CB LYS A 77 0.269 -16.312 -0.672 1.00 0.00 C ATOM 1188 CG LYS A 77 1.078 -15.097 -1.211 1.00 0.00 C ATOM 1189 CD LYS A 77 0.171 -14.053 -1.894 1.00 0.00 C ATOM 1190 CE LYS A 77 -0.720 -13.348 -0.859 1.00 0.00 C ATOM 1191 NZ LYS A 77 -1.524 -12.285 -1.528 1.00 0.00 N ATOM 0 H LYS A 77 3.279 -17.304 -0.685 1.00 0.00 H new ATOM 0 HA LYS A 77 1.677 -16.850 0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.269 -16.801 -1.484 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -0.477 -15.982 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 77 1.616 -14.626 -0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 77 1.826 -15.447 -1.922 1.00 0.00 H new ATOM 0 HD2 LYS A 77 0.783 -13.317 -2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -0.451 -14.540 -2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.381 -14.071 -0.382 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -0.105 -12.911 -0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -2.125 -11.810 -0.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.885 -11.589 -1.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -2.123 -12.713 -2.263 1.00 0.00 H new ATOM 1205 N PRO A 78 -0.169 -18.605 1.494 1.00 0.00 N ATOM 1206 CA PRO A 78 -1.040 -19.749 1.866 1.00 0.00 C ATOM 1207 C PRO A 78 -2.403 -19.614 1.162 1.00 0.00 C ATOM 1208 O PRO A 78 -3.414 -20.065 1.666 1.00 0.00 O ATOM 1209 CB PRO A 78 -1.091 -19.637 3.380 1.00 0.00 C ATOM 1210 CG PRO A 78 -1.192 -18.096 3.571 1.00 0.00 C ATOM 1211 CD PRO A 78 -0.232 -17.509 2.503 1.00 0.00 C ATOM 0 HA PRO A 78 -0.689 -20.734 1.560 1.00 0.00 H new ATOM 0 HB2 PRO A 78 -1.949 -20.160 3.802 1.00 0.00 H new ATOM 0 HB3 PRO A 78 -0.201 -20.052 3.853 1.00 0.00 H new ATOM 0 HG2 PRO A 78 -2.213 -17.744 3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 78 -0.895 -17.800 4.577 1.00 0.00 H new ATOM 0 HD2 PRO A 78 -0.617 -16.584 2.075 1.00 0.00 H new ATOM 0 HD3 PRO A 78 0.750 -17.283 2.919 1.00 0.00 H new ATOM 1219 N ASP A 79 -2.368 -18.991 0.009 1.00 0.00 N ATOM 1220 CA ASP A 79 -3.610 -18.778 -0.793 1.00 0.00 C ATOM 1221 C ASP A 79 -3.328 -19.009 -2.288 1.00 0.00 C ATOM 1222 O ASP A 79 -3.702 -18.215 -3.131 1.00 0.00 O ATOM 1223 CB ASP A 79 -4.099 -17.333 -0.512 1.00 0.00 C ATOM 1224 CG ASP A 79 -5.471 -17.063 -1.174 1.00 0.00 C ATOM 1225 OD1 ASP A 79 -6.415 -17.721 -0.768 1.00 0.00 O ATOM 1226 OD2 ASP A 79 -5.491 -16.215 -2.050 1.00 0.00 O ATOM 0 H ASP A 79 -1.519 -18.617 -0.415 1.00 0.00 H new ATOM 0 HA ASP A 79 -4.388 -19.488 -0.511 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -4.175 -17.176 0.564 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -3.365 -16.619 -0.887 1.00 0.00 H new ATOM 1231 N ALA A 80 -2.673 -20.104 -2.571 1.00 0.00 N ATOM 1232 CA ALA A 80 -2.342 -20.449 -3.985 1.00 0.00 C ATOM 1233 C ALA A 80 -3.454 -21.390 -4.470 1.00 0.00 C ATOM 1234 O ALA A 80 -4.110 -21.105 -5.453 1.00 0.00 O ATOM 1235 CB ALA A 80 -0.975 -21.146 -4.014 1.00 0.00 C ATOM 0 H ALA A 80 -2.351 -20.779 -1.878 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.284 -19.571 -4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -0.720 -21.404 -5.042 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -0.216 -20.476 -3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.016 -22.053 -3.412 1.00 0.00 H new ATOM 1241 N ALA A 81 -3.617 -22.479 -3.755 1.00 0.00 N ATOM 1242 CA ALA A 81 -4.659 -23.510 -4.075 1.00 0.00 C ATOM 1243 C ALA A 81 -5.991 -22.881 -4.549 1.00 0.00 C ATOM 1244 O ALA A 81 -6.410 -23.237 -5.638 1.00 0.00 O ATOM 1245 CB ALA A 81 -4.897 -24.362 -2.818 1.00 0.00 C ATOM 1246 OXT ALA A 81 -6.514 -22.078 -3.790 1.00 0.00 O ATOM 0 H ALA A 81 -3.052 -22.703 -2.936 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.294 -24.123 -4.899 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -5.652 -25.119 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.966 -24.849 -2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -5.241 -23.723 -2.005 1.00 0.00 H new TER 1252 ALA A 81 HETATM 1253 C1 BME A 82 -8.509 10.907 3.026 1.00 0.00 C HETATM 1254 C2 BME A 82 -7.140 10.221 3.009 1.00 0.00 C HETATM 1255 O1 BME A 82 -8.211 12.285 2.855 1.00 0.00 O HETATM 1256 S2 BME A 82 -6.138 10.340 1.507 1.00 0.00 S HETATM 0 HO1 BME A 82 -9.044 12.802 2.853 1.00 0.00 H new HETATM 0 H22 BME A 82 -6.554 10.629 3.833 1.00 0.00 H new HETATM 0 H21 BME A 82 -7.296 9.163 3.222 1.00 0.00 H new HETATM 0 H12 BME A 82 -9.150 10.536 2.226 1.00 0.00 H new HETATM 0 H11 BME A 82 -9.033 10.726 3.964 1.00 0.00 H new