USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=25 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 Set 1.1: A 72 TYR OH : rot 165:sc= 0.977 USER MOD Set 1.2: A 77 LYS NZ :NH3+ -170:sc= 1.06 (180deg=-0.338) USER MOD Set 2.1: A 37 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.177) USER MOD Set 2.2: A 38 LYS NZ :NH3+ -114:sc= -3.14! (180deg=-4.77!) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ -131:sc=0.000277 (180deg=-1.59!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot -35:sc= 0.34 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -148:sc= -0.0177 (180deg=-0.289) USER MOD Single : A 27 HIS : no HD1:sc= -0.0177 X(o=-0.018,f=-0.0066) USER MOD Single : A 31 SER OG : rot 180:sc= -0.175 USER MOD Single : A 42 MET CE :methyl -143:sc= -0.0741 (180deg=-0.616) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.284 F(o=-1.4,f=-0.28) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.334 F(o=-0.99,f=-0.33) USER MOD Single : A 46 THR OG1 : rot -147:sc= 0.351 USER MOD Single : A 51 LYS NZ :NH3+ -148:sc= -0.069 (180deg=-1.24) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.127 F(o=-1.4,f=-0.13) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ -169:sc=-0.00222 (180deg=-0.195) USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0644 (180deg=-0.535) USER MOD Single : A 60 LYS NZ :NH3+ -165:sc= -0.0252 (180deg=-0.309) USER MOD Single : A 62 LYS NZ :NH3+ -158:sc= -0.102 (180deg=-0.681) USER MOD Single : A 64 LYS NZ :NH3+ 156:sc= -0.0562 (180deg=-0.672) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 155:sc= -0.141 (180deg=-0.823) USER MOD Single : A 82 BME O1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 3 -1.883 -11.993 4.261 1.00 0.00 N ATOM 2 CA ASN A 3 -1.896 -12.507 2.857 1.00 0.00 C ATOM 3 C ASN A 3 -1.873 -11.388 1.810 1.00 0.00 C ATOM 4 O ASN A 3 -2.870 -10.729 1.599 1.00 0.00 O ATOM 5 CB ASN A 3 -3.159 -13.375 2.653 1.00 0.00 C ATOM 6 CG ASN A 3 -2.853 -14.829 3.024 1.00 0.00 C ATOM 7 OD1 ASN A 3 -2.463 -15.141 4.134 1.00 0.00 O ATOM 8 ND2 ASN A 3 -3.020 -15.745 2.107 1.00 0.00 N ATOM 0 HA ASN A 3 -0.988 -13.093 2.715 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.975 -12.997 3.269 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.489 -13.316 1.616 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.823 -16.723 2.321 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.347 -15.482 1.177 1.00 0.00 H new ATOM 15 N ALA A 4 -0.718 -11.219 1.204 1.00 0.00 N ATOM 16 CA ALA A 4 -0.497 -10.182 0.149 1.00 0.00 C ATOM 17 C ALA A 4 -0.469 -8.776 0.759 1.00 0.00 C ATOM 18 O ALA A 4 -1.504 -8.204 1.043 1.00 0.00 O ATOM 19 CB ALA A 4 -1.614 -10.257 -0.933 1.00 0.00 C ATOM 0 H ALA A 4 0.109 -11.781 1.408 1.00 0.00 H new ATOM 0 HA ALA A 4 0.468 -10.382 -0.316 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.437 -9.495 -1.692 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.604 -11.243 -1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.584 -10.086 -0.467 1.00 0.00 H new ATOM 25 N PRO A 5 0.720 -8.257 0.956 1.00 0.00 N ATOM 26 CA PRO A 5 0.939 -6.807 1.205 1.00 0.00 C ATOM 27 C PRO A 5 0.478 -6.022 -0.033 1.00 0.00 C ATOM 28 O PRO A 5 1.158 -6.005 -1.040 1.00 0.00 O ATOM 29 CB PRO A 5 2.444 -6.701 1.498 1.00 0.00 C ATOM 30 CG PRO A 5 2.833 -8.141 1.930 1.00 0.00 C ATOM 31 CD PRO A 5 2.004 -9.012 0.985 1.00 0.00 C ATOM 0 HA PRO A 5 0.373 -6.387 2.037 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.002 -6.382 0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.649 -5.977 2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.902 -8.323 1.816 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.587 -8.330 2.975 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.456 -9.094 -0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.878 -10.026 1.363 1.00 0.00 H new ATOM 39 N LYS A 6 -0.668 -5.396 0.078 1.00 0.00 N ATOM 40 CA LYS A 6 -1.228 -4.588 -1.054 1.00 0.00 C ATOM 41 C LYS A 6 -0.283 -3.415 -1.326 1.00 0.00 C ATOM 42 O LYS A 6 0.780 -3.332 -0.737 1.00 0.00 O ATOM 43 CB LYS A 6 -2.647 -4.062 -0.668 1.00 0.00 C ATOM 44 CG LYS A 6 -3.771 -5.069 -1.014 1.00 0.00 C ATOM 45 CD LYS A 6 -3.629 -6.392 -0.240 1.00 0.00 C ATOM 46 CE LYS A 6 -4.856 -7.278 -0.538 1.00 0.00 C ATOM 47 NZ LYS A 6 -4.762 -8.561 0.215 1.00 0.00 N ATOM 0 H LYS A 6 -1.249 -5.410 0.917 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.318 -5.201 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.673 -3.848 0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.835 -3.122 -1.186 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.739 -4.621 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.756 -5.274 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.713 -6.905 -0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.555 -6.197 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.769 -6.752 -0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.917 -7.480 -1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.940 -9.356 -0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.811 -8.654 0.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.469 -8.569 0.977 1.00 0.00 H new ATOM 61 N ARG A 7 -0.681 -2.526 -2.200 1.00 0.00 N ATOM 62 CA ARG A 7 0.224 -1.381 -2.480 1.00 0.00 C ATOM 63 C ARG A 7 -0.093 -0.248 -1.484 1.00 0.00 C ATOM 64 O ARG A 7 -1.246 0.099 -1.319 1.00 0.00 O ATOM 65 CB ARG A 7 0.009 -0.852 -3.926 1.00 0.00 C ATOM 66 CG ARG A 7 0.281 -1.925 -5.020 1.00 0.00 C ATOM 67 CD ARG A 7 -0.904 -2.906 -5.166 1.00 0.00 C ATOM 68 NE ARG A 7 -0.648 -3.745 -6.373 1.00 0.00 N ATOM 69 CZ ARG A 7 -1.456 -3.677 -7.398 1.00 0.00 C ATOM 70 NH1 ARG A 7 -2.558 -4.376 -7.388 1.00 0.00 N ATOM 71 NH2 ARG A 7 -1.133 -2.910 -8.403 1.00 0.00 N ATOM 0 H ARG A 7 -1.562 -2.542 -2.714 1.00 0.00 H new ATOM 0 HA ARG A 7 1.257 -1.712 -2.376 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.015 -0.493 -4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.664 0.003 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.465 -1.433 -5.975 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.184 -2.481 -4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.996 -3.531 -4.278 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.842 -2.361 -5.270 1.00 0.00 H new ATOM 0 HE ARG A 7 0.157 -4.371 -6.398 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.780 -4.966 -6.586 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.197 -4.332 -8.182 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.263 -2.377 -8.379 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.750 -2.843 -9.212 1.00 0.00 H new ATOM 85 N PRO A 8 0.925 0.297 -0.844 1.00 0.00 N ATOM 86 CA PRO A 8 0.775 1.450 0.099 1.00 0.00 C ATOM 87 C PRO A 8 0.292 2.721 -0.645 1.00 0.00 C ATOM 88 O PRO A 8 0.081 2.665 -1.841 1.00 0.00 O ATOM 89 CB PRO A 8 2.181 1.566 0.733 1.00 0.00 C ATOM 90 CG PRO A 8 3.116 1.052 -0.375 1.00 0.00 C ATOM 91 CD PRO A 8 2.352 -0.135 -0.959 1.00 0.00 C ATOM 0 HA PRO A 8 0.012 1.313 0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.413 2.594 1.010 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.264 0.966 1.639 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.306 1.817 -1.128 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.084 0.750 0.024 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.634 -0.327 -1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.543 -1.052 -0.401 1.00 0.00 H new ATOM 99 N PRO A 9 0.115 3.812 0.076 1.00 0.00 N ATOM 100 CA PRO A 9 -0.047 5.201 -0.464 1.00 0.00 C ATOM 101 C PRO A 9 0.484 5.602 -1.863 1.00 0.00 C ATOM 102 O PRO A 9 1.104 4.833 -2.570 1.00 0.00 O ATOM 103 CB PRO A 9 0.537 6.028 0.667 1.00 0.00 C ATOM 104 CG PRO A 9 -0.117 5.341 1.887 1.00 0.00 C ATOM 105 CD PRO A 9 0.054 3.840 1.576 1.00 0.00 C ATOM 0 HA PRO A 9 -1.096 5.355 -0.718 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.625 5.978 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.268 7.082 0.591 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.376 5.619 2.818 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.167 5.615 1.989 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.961 3.435 2.025 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.780 3.251 1.957 1.00 0.00 H new ATOM 113 N SER A 10 0.218 6.841 -2.211 1.00 0.00 N ATOM 114 CA SER A 10 0.649 7.394 -3.536 1.00 0.00 C ATOM 115 C SER A 10 1.836 8.368 -3.418 1.00 0.00 C ATOM 116 O SER A 10 2.856 8.179 -4.051 1.00 0.00 O ATOM 117 CB SER A 10 -0.557 8.120 -4.171 1.00 0.00 C ATOM 118 OG SER A 10 -1.594 7.149 -4.242 1.00 0.00 O ATOM 0 H SER A 10 -0.288 7.502 -1.622 1.00 0.00 H new ATOM 0 HA SER A 10 0.986 6.564 -4.157 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.862 8.975 -3.568 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.308 8.501 -5.162 1.00 0.00 H new ATOM 0 HG SER A 10 -2.394 7.553 -4.638 1.00 0.00 H new ATOM 124 N ALA A 11 1.629 9.366 -2.597 1.00 0.00 N ATOM 125 CA ALA A 11 2.597 10.472 -2.291 1.00 0.00 C ATOM 126 C ALA A 11 1.673 11.582 -1.797 1.00 0.00 C ATOM 127 O ALA A 11 1.887 12.230 -0.789 1.00 0.00 O ATOM 128 CB ALA A 11 3.318 10.969 -3.542 1.00 0.00 C ATOM 0 H ALA A 11 0.753 9.465 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 11 3.373 10.157 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.008 11.769 -3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.874 10.147 -3.992 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.587 11.347 -4.257 1.00 0.00 H new ATOM 134 N PHE A 12 0.636 11.748 -2.572 1.00 0.00 N ATOM 135 CA PHE A 12 -0.401 12.762 -2.279 1.00 0.00 C ATOM 136 C PHE A 12 -1.094 12.301 -1.023 1.00 0.00 C ATOM 137 O PHE A 12 -1.515 13.117 -0.242 1.00 0.00 O ATOM 138 CB PHE A 12 -1.317 12.823 -3.523 1.00 0.00 C ATOM 139 CG PHE A 12 -2.847 12.767 -3.435 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.599 13.307 -2.411 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.497 12.156 -4.490 1.00 0.00 C ATOM 142 CE1 PHE A 12 -4.974 13.232 -2.447 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.867 12.090 -4.523 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.614 12.623 -3.501 1.00 0.00 C ATOM 0 H PHE A 12 0.466 11.205 -3.418 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.028 13.771 -2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.070 13.748 -4.044 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.014 12.001 -4.172 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.108 13.790 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.921 11.726 -5.296 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.554 13.655 -1.641 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.361 11.616 -5.358 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.692 12.564 -3.525 1.00 0.00 H new ATOM 154 N PHE A 13 -1.191 11.011 -0.850 1.00 0.00 N ATOM 155 CA PHE A 13 -1.867 10.478 0.367 1.00 0.00 C ATOM 156 C PHE A 13 -1.374 11.188 1.653 1.00 0.00 C ATOM 157 O PHE A 13 -2.164 11.613 2.470 1.00 0.00 O ATOM 158 CB PHE A 13 -1.592 8.983 0.479 1.00 0.00 C ATOM 159 CG PHE A 13 -2.746 8.368 1.285 1.00 0.00 C ATOM 160 CD1 PHE A 13 -3.953 8.101 0.660 1.00 0.00 C ATOM 161 CD2 PHE A 13 -2.610 8.090 2.632 1.00 0.00 C ATOM 162 CE1 PHE A 13 -5.009 7.570 1.371 1.00 0.00 C ATOM 163 CE2 PHE A 13 -3.665 7.557 3.343 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.865 7.297 2.714 1.00 0.00 C ATOM 0 H PHE A 13 -0.834 10.306 -1.495 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.937 10.663 0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.528 8.528 -0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.638 8.803 0.975 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.068 8.310 -0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.673 8.291 3.130 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.947 7.368 0.876 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.551 7.343 4.395 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.690 6.880 3.273 1.00 0.00 H new ATOM 174 N LEU A 14 -0.076 11.308 1.797 1.00 0.00 N ATOM 175 CA LEU A 14 0.488 11.977 3.010 1.00 0.00 C ATOM 176 C LEU A 14 -0.160 13.369 3.140 1.00 0.00 C ATOM 177 O LEU A 14 -0.779 13.717 4.127 1.00 0.00 O ATOM 178 CB LEU A 14 2.043 12.121 2.870 1.00 0.00 C ATOM 179 CG LEU A 14 2.879 10.786 2.707 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.457 9.657 3.659 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.946 10.266 1.257 1.00 0.00 C ATOM 0 H LEU A 14 0.616 10.972 1.127 1.00 0.00 H new ATOM 0 HA LEU A 14 0.277 11.381 3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.248 12.756 2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.415 12.648 3.749 1.00 0.00 H new ATOM 0 HG LEU A 14 3.885 11.090 2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.079 8.780 3.482 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.580 9.986 4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.412 9.403 3.481 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.535 9.349 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.938 10.062 0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.413 11.019 0.622 1.00 0.00 H new ATOM 193 N PHE A 15 0.016 14.121 2.093 1.00 0.00 N ATOM 194 CA PHE A 15 -0.529 15.506 1.993 1.00 0.00 C ATOM 195 C PHE A 15 -2.056 15.539 2.311 1.00 0.00 C ATOM 196 O PHE A 15 -2.524 16.304 3.133 1.00 0.00 O ATOM 197 CB PHE A 15 -0.136 15.935 0.560 1.00 0.00 C ATOM 198 CG PHE A 15 -1.039 16.962 -0.126 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.210 18.241 0.371 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.671 16.593 -1.303 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.005 19.136 -0.317 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.459 17.489 -1.979 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.625 18.756 -1.491 1.00 0.00 C ATOM 0 H PHE A 15 0.536 13.822 1.268 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.128 16.208 2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.875 16.340 0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.102 15.042 -0.064 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.726 18.537 1.290 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.542 15.593 -1.690 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.142 20.137 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.948 17.195 -2.896 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.243 19.462 -2.026 1.00 0.00 H new ATOM 213 N CYS A 16 -2.787 14.696 1.634 1.00 0.00 N ATOM 214 CA CYS A 16 -4.273 14.563 1.793 1.00 0.00 C ATOM 215 C CYS A 16 -4.636 14.527 3.265 1.00 0.00 C ATOM 216 O CYS A 16 -5.467 15.282 3.723 1.00 0.00 O ATOM 217 CB CYS A 16 -4.786 13.250 1.122 1.00 0.00 C ATOM 218 SG CYS A 16 -4.736 11.700 2.057 1.00 0.00 S ATOM 0 H CYS A 16 -2.396 14.059 0.940 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.741 15.422 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.820 13.418 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.209 13.101 0.209 1.00 0.00 H new ATOM 223 N SER A 17 -3.985 13.630 3.958 1.00 0.00 N ATOM 224 CA SER A 17 -4.237 13.477 5.412 1.00 0.00 C ATOM 225 C SER A 17 -3.970 14.785 6.151 1.00 0.00 C ATOM 226 O SER A 17 -4.826 15.265 6.868 1.00 0.00 O ATOM 227 CB SER A 17 -3.326 12.382 5.937 1.00 0.00 C ATOM 228 OG SER A 17 -3.856 12.066 7.217 1.00 0.00 O ATOM 0 H SER A 17 -3.286 12.995 3.572 1.00 0.00 H new ATOM 0 HA SER A 17 -5.281 13.213 5.578 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.330 11.513 5.280 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.293 12.724 6.008 1.00 0.00 H new ATOM 0 HG SER A 17 -3.318 11.357 7.628 1.00 0.00 H new ATOM 234 N GLU A 18 -2.778 15.287 5.929 1.00 0.00 N ATOM 235 CA GLU A 18 -2.280 16.560 6.538 1.00 0.00 C ATOM 236 C GLU A 18 -3.413 17.558 6.760 1.00 0.00 C ATOM 237 O GLU A 18 -3.492 18.179 7.804 1.00 0.00 O ATOM 238 CB GLU A 18 -1.209 17.186 5.609 1.00 0.00 C ATOM 239 CG GLU A 18 -0.482 18.397 6.255 1.00 0.00 C ATOM 240 CD GLU A 18 0.476 17.944 7.374 1.00 0.00 C ATOM 241 OE1 GLU A 18 -0.028 17.613 8.435 1.00 0.00 O ATOM 242 OE2 GLU A 18 1.665 17.952 7.098 1.00 0.00 O ATOM 0 H GLU A 18 -2.096 14.839 5.317 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.846 16.326 7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.474 16.425 5.346 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.683 17.506 4.681 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.077 18.938 5.491 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -1.218 19.091 6.662 1.00 0.00 H new ATOM 249 N TYR A 19 -4.250 17.669 5.751 1.00 0.00 N ATOM 250 CA TYR A 19 -5.401 18.628 5.857 1.00 0.00 C ATOM 251 C TYR A 19 -6.763 18.111 5.368 1.00 0.00 C ATOM 252 O TYR A 19 -7.630 18.903 5.046 1.00 0.00 O ATOM 253 CB TYR A 19 -5.035 19.910 5.075 1.00 0.00 C ATOM 254 CG TYR A 19 -5.045 19.745 3.547 1.00 0.00 C ATOM 255 CD1 TYR A 19 -4.808 18.547 2.899 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.308 20.866 2.792 1.00 0.00 C ATOM 257 CE1 TYR A 19 -4.836 18.490 1.531 1.00 0.00 C ATOM 258 CE2 TYR A 19 -5.337 20.807 1.419 1.00 0.00 C ATOM 259 CZ TYR A 19 -5.102 19.616 0.777 1.00 0.00 C ATOM 260 OH TYR A 19 -5.137 19.564 -0.600 1.00 0.00 O ATOM 0 H TYR A 19 -4.189 17.149 4.876 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.540 18.802 6.924 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.735 20.700 5.348 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.044 20.241 5.386 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.601 17.655 3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.495 21.808 3.287 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.647 17.550 1.034 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.545 21.698 0.845 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.466 18.926 -0.920 1.00 0.00 H new ATOM 270 N ARG A 20 -6.941 16.813 5.324 1.00 0.00 N ATOM 271 CA ARG A 20 -8.255 16.270 4.853 1.00 0.00 C ATOM 272 C ARG A 20 -9.412 16.947 5.630 1.00 0.00 C ATOM 273 O ARG A 20 -10.299 17.488 5.006 1.00 0.00 O ATOM 274 CB ARG A 20 -8.310 14.729 5.065 1.00 0.00 C ATOM 275 CG ARG A 20 -9.612 14.144 4.433 1.00 0.00 C ATOM 276 CD ARG A 20 -10.196 13.084 5.380 1.00 0.00 C ATOM 277 NE ARG A 20 -9.178 12.011 5.590 1.00 0.00 N ATOM 278 CZ ARG A 20 -9.535 10.755 5.591 1.00 0.00 C ATOM 279 NH1 ARG A 20 -10.240 10.318 6.598 1.00 0.00 N ATOM 280 NH2 ARG A 20 -9.179 9.984 4.600 1.00 0.00 N ATOM 0 H ARG A 20 -6.246 16.115 5.589 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.361 16.483 3.789 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.436 14.261 4.613 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.279 14.500 6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.338 14.939 4.264 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.393 13.701 3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.467 13.538 6.333 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.108 12.662 4.957 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.199 12.261 5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.496 10.952 7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.535 9.342 6.629 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.626 10.364 3.832 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.454 9.002 4.594 1.00 0.00 H new ATOM 294 N PRO A 21 -9.395 16.936 6.947 1.00 0.00 N ATOM 295 CA PRO A 21 -10.566 17.367 7.773 1.00 0.00 C ATOM 296 C PRO A 21 -10.710 18.903 7.763 1.00 0.00 C ATOM 297 O PRO A 21 -11.632 19.451 8.335 1.00 0.00 O ATOM 298 CB PRO A 21 -10.271 16.809 9.177 1.00 0.00 C ATOM 299 CG PRO A 21 -9.104 15.809 8.938 1.00 0.00 C ATOM 300 CD PRO A 21 -8.288 16.510 7.851 1.00 0.00 C ATOM 0 HA PRO A 21 -11.517 16.995 7.391 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.985 17.600 9.870 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.143 16.312 9.602 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.519 15.644 9.843 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.465 14.834 8.610 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.714 17.353 8.236 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.581 15.841 7.361 1.00 0.00 H new ATOM 308 N LYS A 22 -9.784 19.539 7.088 1.00 0.00 N ATOM 309 CA LYS A 22 -9.765 21.024 6.984 1.00 0.00 C ATOM 310 C LYS A 22 -10.471 21.457 5.696 1.00 0.00 C ATOM 311 O LYS A 22 -11.139 22.471 5.693 1.00 0.00 O ATOM 312 CB LYS A 22 -8.279 21.465 7.008 1.00 0.00 C ATOM 313 CG LYS A 22 -8.096 22.755 7.858 1.00 0.00 C ATOM 314 CD LYS A 22 -6.922 22.568 8.861 1.00 0.00 C ATOM 315 CE LYS A 22 -5.578 22.377 8.128 1.00 0.00 C ATOM 316 NZ LYS A 22 -4.486 22.170 9.122 1.00 0.00 N ATOM 0 H LYS A 22 -9.022 19.074 6.593 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.296 21.495 7.811 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.664 20.664 7.419 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.932 21.643 5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.896 23.605 7.206 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.016 22.978 8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.860 23.437 9.516 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.118 21.703 9.495 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.638 21.521 7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.361 23.250 7.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.582 22.042 8.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.423 23.000 9.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.690 21.324 9.691 1.00 0.00 H new ATOM 330 N ILE A 23 -10.331 20.692 4.636 1.00 0.00 N ATOM 331 CA ILE A 23 -11.009 21.085 3.365 1.00 0.00 C ATOM 332 C ILE A 23 -12.427 20.576 3.540 1.00 0.00 C ATOM 333 O ILE A 23 -13.386 21.202 3.144 1.00 0.00 O ATOM 334 CB ILE A 23 -10.324 20.424 2.122 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.939 18.931 2.340 1.00 0.00 C ATOM 336 CG2 ILE A 23 -9.076 21.266 1.777 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.497 18.294 1.005 1.00 0.00 C ATOM 0 H ILE A 23 -9.787 19.830 4.599 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.963 22.159 3.183 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.039 20.414 1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.133 18.859 3.070 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.789 18.384 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.572 20.833 0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.379 22.287 1.546 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.395 21.273 2.628 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.230 17.250 1.171 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.315 18.350 0.287 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.633 18.831 0.614 1.00 0.00 H new ATOM 349 N LYS A 24 -12.487 19.431 4.156 1.00 0.00 N ATOM 350 CA LYS A 24 -13.750 18.724 4.464 1.00 0.00 C ATOM 351 C LYS A 24 -14.590 19.657 5.354 1.00 0.00 C ATOM 352 O LYS A 24 -15.792 19.766 5.209 1.00 0.00 O ATOM 353 CB LYS A 24 -13.351 17.466 5.186 1.00 0.00 C ATOM 354 CG LYS A 24 -14.586 16.589 5.514 1.00 0.00 C ATOM 355 CD LYS A 24 -14.189 15.412 6.441 1.00 0.00 C ATOM 356 CE LYS A 24 -13.105 14.530 5.799 1.00 0.00 C ATOM 357 NZ LYS A 24 -13.558 14.003 4.479 1.00 0.00 N ATOM 0 H LYS A 24 -11.657 18.932 4.475 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.342 18.468 3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -12.652 16.898 4.572 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.830 17.723 6.108 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.352 17.196 5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.019 16.202 4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.826 15.803 7.392 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -15.069 14.807 6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.190 15.108 5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.866 13.700 6.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.139 13.065 4.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -14.595 13.925 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.256 14.651 3.724 1.00 0.00 H new ATOM 371 N GLY A 25 -13.877 20.298 6.250 1.00 0.00 N ATOM 372 CA GLY A 25 -14.494 21.250 7.221 1.00 0.00 C ATOM 373 C GLY A 25 -15.192 22.417 6.523 1.00 0.00 C ATOM 374 O GLY A 25 -16.309 22.775 6.845 1.00 0.00 O ATOM 0 H GLY A 25 -12.867 20.196 6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.214 20.717 7.842 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.723 21.636 7.888 1.00 0.00 H new ATOM 378 N GLU A 26 -14.476 22.966 5.583 1.00 0.00 N ATOM 379 CA GLU A 26 -14.955 24.119 4.772 1.00 0.00 C ATOM 380 C GLU A 26 -16.072 23.715 3.806 1.00 0.00 C ATOM 381 O GLU A 26 -17.074 24.396 3.683 1.00 0.00 O ATOM 382 CB GLU A 26 -13.753 24.665 3.993 1.00 0.00 C ATOM 383 CG GLU A 26 -12.622 25.094 4.958 1.00 0.00 C ATOM 384 CD GLU A 26 -12.914 26.474 5.578 1.00 0.00 C ATOM 385 OE1 GLU A 26 -13.823 26.540 6.391 1.00 0.00 O ATOM 386 OE2 GLU A 26 -12.206 27.391 5.202 1.00 0.00 O ATOM 0 H GLU A 26 -13.539 22.648 5.334 1.00 0.00 H new ATOM 0 HA GLU A 26 -15.374 24.878 5.433 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -13.382 23.904 3.307 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -14.063 25.517 3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -12.514 24.352 5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -11.674 25.127 4.420 1.00 0.00 H new ATOM 393 N HIS A 27 -15.844 22.607 3.153 1.00 0.00 N ATOM 394 CA HIS A 27 -16.795 22.039 2.161 1.00 0.00 C ATOM 395 C HIS A 27 -17.277 20.640 2.599 1.00 0.00 C ATOM 396 O HIS A 27 -16.833 19.638 2.070 1.00 0.00 O ATOM 397 CB HIS A 27 -16.047 21.992 0.808 1.00 0.00 C ATOM 398 CG HIS A 27 -15.395 23.362 0.581 1.00 0.00 C ATOM 399 ND1 HIS A 27 -16.039 24.461 0.369 1.00 0.00 N ATOM 400 CD2 HIS A 27 -14.060 23.734 0.558 1.00 0.00 C ATOM 401 CE1 HIS A 27 -15.200 25.435 0.227 1.00 0.00 C ATOM 402 NE2 HIS A 27 -13.958 25.031 0.337 1.00 0.00 N ATOM 0 H HIS A 27 -14.998 22.051 3.275 1.00 0.00 H new ATOM 0 HA HIS A 27 -17.692 22.653 2.077 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -15.291 21.207 0.817 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -16.738 21.760 -0.002 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -13.227 23.062 0.700 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -15.488 26.459 0.040 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.108 25.591 0.268 1.00 0.00 H new ATOM 410 N PRO A 28 -18.179 20.605 3.560 1.00 0.00 N ATOM 411 CA PRO A 28 -18.917 19.369 3.954 1.00 0.00 C ATOM 412 C PRO A 28 -20.045 19.089 2.940 1.00 0.00 C ATOM 413 O PRO A 28 -21.177 18.816 3.291 1.00 0.00 O ATOM 414 CB PRO A 28 -19.397 19.695 5.367 1.00 0.00 C ATOM 415 CG PRO A 28 -19.741 21.202 5.244 1.00 0.00 C ATOM 416 CD PRO A 28 -18.582 21.769 4.390 1.00 0.00 C ATOM 0 HA PRO A 28 -18.329 18.451 3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -20.264 19.099 5.652 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.625 19.511 6.114 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.707 21.355 4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.792 21.683 6.221 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.906 22.609 3.776 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.760 22.126 5.011 1.00 0.00 H new ATOM 424 N GLY A 29 -19.652 19.179 1.699 1.00 0.00 N ATOM 425 CA GLY A 29 -20.532 18.960 0.526 1.00 0.00 C ATOM 426 C GLY A 29 -19.864 17.925 -0.384 1.00 0.00 C ATOM 427 O GLY A 29 -20.526 17.252 -1.149 1.00 0.00 O ATOM 0 H GLY A 29 -18.692 19.411 1.442 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -21.513 18.608 0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.689 19.895 -0.012 1.00 0.00 H new ATOM 431 N LEU A 30 -18.558 17.835 -0.273 1.00 0.00 N ATOM 432 CA LEU A 30 -17.765 16.882 -1.089 1.00 0.00 C ATOM 433 C LEU A 30 -17.989 15.428 -0.623 1.00 0.00 C ATOM 434 O LEU A 30 -18.501 15.170 0.450 1.00 0.00 O ATOM 435 CB LEU A 30 -16.265 17.238 -0.950 1.00 0.00 C ATOM 436 CG LEU A 30 -15.948 18.723 -1.254 1.00 0.00 C ATOM 437 CD1 LEU A 30 -14.424 18.958 -1.169 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.463 19.192 -2.630 1.00 0.00 C ATOM 0 H LEU A 30 -18.003 18.401 0.368 1.00 0.00 H new ATOM 0 HA LEU A 30 -18.085 16.959 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.938 17.006 0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.687 16.607 -1.624 1.00 0.00 H new ATOM 0 HG LEU A 30 -16.474 19.312 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -14.205 20.004 -1.383 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -14.073 18.712 -0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.917 18.324 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -16.206 20.241 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -16.002 18.593 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.546 19.074 -2.673 1.00 0.00 H new ATOM 450 N SER A 31 -17.578 14.540 -1.483 1.00 0.00 N ATOM 451 CA SER A 31 -17.664 13.070 -1.286 1.00 0.00 C ATOM 452 C SER A 31 -16.217 12.595 -1.165 1.00 0.00 C ATOM 453 O SER A 31 -15.302 13.380 -1.290 1.00 0.00 O ATOM 454 CB SER A 31 -18.322 12.436 -2.519 1.00 0.00 C ATOM 455 OG SER A 31 -18.429 11.051 -2.222 1.00 0.00 O ATOM 0 H SER A 31 -17.157 14.798 -2.376 1.00 0.00 H new ATOM 0 HA SER A 31 -18.253 12.799 -0.410 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.302 12.873 -2.709 1.00 0.00 H new ATOM 0 HB3 SER A 31 -17.720 12.600 -3.413 1.00 0.00 H new ATOM 0 HG SER A 31 -18.847 10.586 -2.977 1.00 0.00 H new ATOM 461 N ILE A 32 -16.038 11.325 -0.937 1.00 0.00 N ATOM 462 CA ILE A 32 -14.656 10.763 -0.808 1.00 0.00 C ATOM 463 C ILE A 32 -14.028 10.737 -2.225 1.00 0.00 C ATOM 464 O ILE A 32 -12.879 10.402 -2.423 1.00 0.00 O ATOM 465 CB ILE A 32 -14.838 9.358 -0.193 1.00 0.00 C ATOM 466 CG1 ILE A 32 -13.616 8.858 0.619 1.00 0.00 C ATOM 467 CG2 ILE A 32 -15.258 8.308 -1.266 1.00 0.00 C ATOM 468 CD1 ILE A 32 -12.290 8.782 -0.161 1.00 0.00 C ATOM 0 H ILE A 32 -16.791 10.644 -0.833 1.00 0.00 H new ATOM 0 HA ILE A 32 -13.986 11.344 -0.174 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.651 9.468 0.525 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.476 9.517 1.476 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -13.844 7.867 1.013 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -15.376 7.333 -0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -16.203 8.609 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -14.489 8.248 -2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -11.500 8.421 0.498 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -12.401 8.098 -1.002 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -12.029 9.773 -0.532 1.00 0.00 H new ATOM 480 N GLY A 33 -14.846 11.109 -3.169 1.00 0.00 N ATOM 481 CA GLY A 33 -14.437 11.159 -4.596 1.00 0.00 C ATOM 482 C GLY A 33 -14.257 12.610 -5.040 1.00 0.00 C ATOM 483 O GLY A 33 -13.728 12.841 -6.107 1.00 0.00 O ATOM 0 H GLY A 33 -15.812 11.389 -3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.506 10.610 -4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.190 10.672 -5.215 1.00 0.00 H new ATOM 487 N ASP A 34 -14.679 13.539 -4.212 1.00 0.00 N ATOM 488 CA ASP A 34 -14.554 14.989 -4.541 1.00 0.00 C ATOM 489 C ASP A 34 -13.403 15.522 -3.715 1.00 0.00 C ATOM 490 O ASP A 34 -12.578 16.244 -4.216 1.00 0.00 O ATOM 491 CB ASP A 34 -15.843 15.736 -4.177 1.00 0.00 C ATOM 492 CG ASP A 34 -17.056 15.206 -4.964 1.00 0.00 C ATOM 493 OD1 ASP A 34 -16.941 15.127 -6.177 1.00 0.00 O ATOM 494 OD2 ASP A 34 -18.038 14.914 -4.304 1.00 0.00 O ATOM 0 H ASP A 34 -15.111 13.346 -3.309 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.380 15.130 -5.608 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.032 15.635 -3.108 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.716 16.799 -4.379 1.00 0.00 H new ATOM 499 N VAL A 35 -13.367 15.156 -2.467 1.00 0.00 N ATOM 500 CA VAL A 35 -12.278 15.600 -1.549 1.00 0.00 C ATOM 501 C VAL A 35 -10.962 15.082 -2.161 1.00 0.00 C ATOM 502 O VAL A 35 -9.923 15.708 -2.076 1.00 0.00 O ATOM 503 CB VAL A 35 -12.546 14.967 -0.155 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.357 15.206 0.788 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.790 15.597 0.490 1.00 0.00 C ATOM 0 H VAL A 35 -14.064 14.552 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.228 16.682 -1.429 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.696 13.898 -0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.566 14.755 1.758 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.460 14.756 0.364 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.201 16.278 0.912 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.964 15.143 1.465 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.633 16.669 0.612 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.657 15.427 -0.149 1.00 0.00 H new ATOM 515 N ALA A 36 -11.103 13.942 -2.781 1.00 0.00 N ATOM 516 CA ALA A 36 -9.983 13.235 -3.445 1.00 0.00 C ATOM 517 C ALA A 36 -9.692 13.833 -4.812 1.00 0.00 C ATOM 518 O ALA A 36 -8.546 13.986 -5.174 1.00 0.00 O ATOM 519 CB ALA A 36 -10.384 11.780 -3.566 1.00 0.00 C ATOM 0 H ALA A 36 -11.996 13.454 -2.854 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.069 13.335 -2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.584 11.221 -4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.563 11.368 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.294 11.702 -4.161 1.00 0.00 H new ATOM 525 N LYS A 37 -10.729 14.142 -5.538 1.00 0.00 N ATOM 526 CA LYS A 37 -10.547 14.746 -6.893 1.00 0.00 C ATOM 527 C LYS A 37 -9.936 16.155 -6.785 1.00 0.00 C ATOM 528 O LYS A 37 -9.046 16.528 -7.522 1.00 0.00 O ATOM 529 CB LYS A 37 -11.956 14.742 -7.548 1.00 0.00 C ATOM 530 CG LYS A 37 -12.317 15.949 -8.439 1.00 0.00 C ATOM 531 CD LYS A 37 -11.345 16.132 -9.616 1.00 0.00 C ATOM 532 CE LYS A 37 -12.058 16.822 -10.791 1.00 0.00 C ATOM 533 NZ LYS A 37 -12.787 18.050 -10.359 1.00 0.00 N ATOM 0 H LYS A 37 -11.699 14.003 -5.253 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.846 14.182 -7.509 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.048 13.837 -8.149 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.699 14.673 -6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -13.328 15.820 -8.825 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.321 16.855 -7.832 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.488 16.728 -9.301 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.960 15.163 -9.933 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.326 17.085 -11.555 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.761 16.125 -11.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.050 18.610 -11.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.646 17.779 -9.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.173 18.619 -9.741 1.00 0.00 H new ATOM 547 N LYS A 38 -10.445 16.887 -5.832 1.00 0.00 N ATOM 548 CA LYS A 38 -10.023 18.276 -5.554 1.00 0.00 C ATOM 549 C LYS A 38 -8.583 18.310 -5.109 1.00 0.00 C ATOM 550 O LYS A 38 -7.738 18.878 -5.764 1.00 0.00 O ATOM 551 CB LYS A 38 -10.942 18.840 -4.440 1.00 0.00 C ATOM 552 CG LYS A 38 -10.707 20.349 -4.192 1.00 0.00 C ATOM 553 CD LYS A 38 -11.728 21.249 -4.944 1.00 0.00 C ATOM 554 CE LYS A 38 -11.692 21.054 -6.479 1.00 0.00 C ATOM 555 NZ LYS A 38 -12.392 19.798 -6.881 1.00 0.00 N ATOM 0 H LYS A 38 -11.176 16.551 -5.205 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.107 18.881 -6.457 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.984 18.677 -4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.767 18.291 -3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.770 20.551 -3.123 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.697 20.611 -4.507 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.732 21.032 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.523 22.294 -4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.162 21.908 -6.968 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.657 21.022 -6.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.703 19.130 -7.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.845 19.371 -6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.116 20.017 -7.594 1.00 0.00 H new ATOM 569 N LEU A 39 -8.340 17.668 -4.005 1.00 0.00 N ATOM 570 CA LEU A 39 -6.963 17.653 -3.474 1.00 0.00 C ATOM 571 C LEU A 39 -6.046 16.723 -4.272 1.00 0.00 C ATOM 572 O LEU A 39 -4.847 16.913 -4.272 1.00 0.00 O ATOM 573 CB LEU A 39 -7.189 17.321 -1.971 1.00 0.00 C ATOM 574 CG LEU A 39 -6.687 15.998 -1.444 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.151 16.083 -1.274 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.331 15.757 -0.047 1.00 0.00 C ATOM 0 H LEU A 39 -9.031 17.159 -3.455 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.411 18.588 -3.572 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.722 18.111 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.261 17.370 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.943 15.190 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.774 15.134 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.690 16.297 -2.238 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.906 16.879 -0.570 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.983 14.805 0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.045 16.563 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.416 15.734 -0.146 1.00 0.00 H new ATOM 588 N GLY A 40 -6.604 15.767 -4.962 1.00 0.00 N ATOM 589 CA GLY A 40 -5.739 14.837 -5.758 1.00 0.00 C ATOM 590 C GLY A 40 -5.195 15.619 -6.936 1.00 0.00 C ATOM 591 O GLY A 40 -4.194 15.253 -7.520 1.00 0.00 O ATOM 0 H GLY A 40 -7.607 15.587 -5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.925 14.451 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.314 13.977 -6.101 1.00 0.00 H new ATOM 595 N GLU A 41 -5.889 16.683 -7.239 1.00 0.00 N ATOM 596 CA GLU A 41 -5.482 17.551 -8.357 1.00 0.00 C ATOM 597 C GLU A 41 -4.526 18.573 -7.746 1.00 0.00 C ATOM 598 O GLU A 41 -3.469 18.807 -8.296 1.00 0.00 O ATOM 599 CB GLU A 41 -6.738 18.183 -8.907 1.00 0.00 C ATOM 600 CG GLU A 41 -6.405 19.166 -10.016 1.00 0.00 C ATOM 601 CD GLU A 41 -5.707 18.430 -11.179 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.405 17.683 -11.845 1.00 0.00 O ATOM 603 OE2 GLU A 41 -4.516 18.649 -11.330 1.00 0.00 O ATOM 0 H GLU A 41 -6.730 16.983 -6.747 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.984 17.036 -9.178 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.403 17.409 -9.289 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.272 18.697 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -7.316 19.647 -10.373 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.757 19.955 -9.632 1.00 0.00 H new ATOM 610 N MET A 42 -4.925 19.147 -6.632 1.00 0.00 N ATOM 611 CA MET A 42 -4.071 20.162 -5.928 1.00 0.00 C ATOM 612 C MET A 42 -2.667 19.600 -5.802 1.00 0.00 C ATOM 613 O MET A 42 -1.690 20.306 -5.923 1.00 0.00 O ATOM 614 CB MET A 42 -4.593 20.417 -4.555 1.00 0.00 C ATOM 615 CG MET A 42 -5.898 21.224 -4.618 1.00 0.00 C ATOM 616 SD MET A 42 -5.811 22.901 -5.300 1.00 0.00 S ATOM 617 CE MET A 42 -6.402 22.566 -6.979 1.00 0.00 C ATOM 0 H MET A 42 -5.816 18.953 -6.176 1.00 0.00 H new ATOM 0 HA MET A 42 -4.078 21.092 -6.497 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.768 19.470 -4.044 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.850 20.961 -3.972 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.616 20.657 -5.210 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.301 21.292 -3.607 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.856 23.188 -7.688 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.240 21.515 -7.219 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.466 22.793 -7.042 1.00 0.00 H new ATOM 627 N TRP A 43 -2.650 18.323 -5.533 1.00 0.00 N ATOM 628 CA TRP A 43 -1.391 17.564 -5.381 1.00 0.00 C ATOM 629 C TRP A 43 -0.549 17.792 -6.622 1.00 0.00 C ATOM 630 O TRP A 43 0.591 18.207 -6.539 1.00 0.00 O ATOM 631 CB TRP A 43 -1.743 16.103 -5.242 1.00 0.00 C ATOM 632 CG TRP A 43 -0.480 15.269 -5.361 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.274 14.394 -6.366 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.569 15.251 -4.517 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.904 13.893 -6.067 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.502 14.338 -4.972 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.793 15.952 -3.341 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.669 14.126 -4.239 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.946 15.744 -2.607 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.891 14.827 -3.057 1.00 0.00 C ATOM 0 H TRP A 43 -3.492 17.761 -5.409 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.830 17.886 -4.504 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.222 15.923 -4.280 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.457 15.814 -6.013 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.915 14.163 -7.204 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.342 13.186 -6.658 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.060 16.666 -2.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.403 13.416 -4.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.112 16.290 -1.690 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.795 14.659 -2.490 1.00 0.00 H new ATOM 651 N ASN A 44 -1.178 17.525 -7.737 1.00 0.00 N ATOM 652 CA ASN A 44 -0.470 17.692 -9.037 1.00 0.00 C ATOM 653 C ASN A 44 -0.056 19.154 -9.276 1.00 0.00 C ATOM 654 O ASN A 44 0.688 19.443 -10.196 1.00 0.00 O ATOM 655 CB ASN A 44 -1.397 17.185 -10.174 1.00 0.00 C ATOM 656 CG ASN A 44 -1.740 15.706 -9.892 1.00 0.00 C ATOM 657 OD1 ASN A 44 -2.988 15.319 -9.911 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -0.871 14.893 -9.651 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.143 17.201 -7.802 1.00 0.00 H new ATOM 0 HA ASN A 44 0.449 17.106 -9.020 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.306 17.784 -10.219 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.902 17.283 -11.140 1.00 0.00 H new ATOM 0 HD21 ASN A 44 0.107 15.182 -9.633 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.119 13.921 -9.466 1.00 0.00 H new ATOM 665 N ASN A 45 -0.571 20.019 -8.432 1.00 0.00 N ATOM 666 CA ASN A 45 -0.270 21.486 -8.512 1.00 0.00 C ATOM 667 C ASN A 45 0.139 22.022 -7.118 1.00 0.00 C ATOM 668 O ASN A 45 -0.145 23.164 -6.805 1.00 0.00 O ATOM 669 CB ASN A 45 -1.530 22.234 -8.994 1.00 0.00 C ATOM 670 CG ASN A 45 -2.239 21.437 -10.086 1.00 0.00 C ATOM 671 OD1 ASN A 45 -3.419 20.966 -9.796 1.00 0.00 O flip ATOM 672 ND2 ASN A 45 -1.740 21.235 -11.176 1.00 0.00 N flip ATOM 0 H ASN A 45 -1.202 19.763 -7.673 1.00 0.00 H new ATOM 0 HA ASN A 45 0.551 21.646 -9.211 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.207 22.396 -8.155 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -1.253 23.217 -9.374 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.816 21.609 -11.391 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -2.246 20.692 -11.876 1.00 0.00 H new ATOM 679 N THR A 46 0.799 21.218 -6.311 1.00 0.00 N ATOM 680 CA THR A 46 1.195 21.712 -4.950 1.00 0.00 C ATOM 681 C THR A 46 2.424 22.609 -5.089 1.00 0.00 C ATOM 682 O THR A 46 2.492 23.661 -4.482 1.00 0.00 O ATOM 683 CB THR A 46 1.482 20.476 -4.016 1.00 0.00 C ATOM 684 OG1 THR A 46 1.853 21.050 -2.770 1.00 0.00 O ATOM 685 CG2 THR A 46 2.703 19.610 -4.398 1.00 0.00 C ATOM 0 H THR A 46 1.075 20.261 -6.530 1.00 0.00 H new ATOM 0 HA THR A 46 0.392 22.297 -4.500 1.00 0.00 H new ATOM 0 HB THR A 46 0.599 19.838 -4.053 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.507 20.471 -2.325 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.804 18.790 -3.687 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.563 19.206 -5.401 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.605 20.222 -4.376 1.00 0.00 H new ATOM 693 N ALA A 47 3.341 22.143 -5.895 1.00 0.00 N ATOM 694 CA ALA A 47 4.617 22.865 -6.170 1.00 0.00 C ATOM 695 C ALA A 47 5.474 21.936 -7.022 1.00 0.00 C ATOM 696 O ALA A 47 5.971 22.335 -8.056 1.00 0.00 O ATOM 697 CB ALA A 47 5.398 23.176 -4.871 1.00 0.00 C ATOM 0 H ALA A 47 3.253 21.257 -6.392 1.00 0.00 H new ATOM 0 HA ALA A 47 4.393 23.811 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 47 6.320 23.702 -5.118 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.787 23.801 -4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.638 22.244 -4.359 1.00 0.00 H new ATOM 703 N ALA A 48 5.583 20.735 -6.506 1.00 0.00 N ATOM 704 CA ALA A 48 6.360 19.586 -7.081 1.00 0.00 C ATOM 705 C ALA A 48 7.524 19.504 -6.089 1.00 0.00 C ATOM 706 O ALA A 48 7.950 18.448 -5.661 1.00 0.00 O ATOM 707 CB ALA A 48 6.931 19.860 -8.500 1.00 0.00 C ATOM 0 H ALA A 48 5.122 20.487 -5.631 1.00 0.00 H new ATOM 0 HA ALA A 48 5.746 18.693 -7.199 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.479 18.984 -8.847 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.112 20.071 -9.187 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.603 20.717 -8.462 1.00 0.00 H new ATOM 713 N ASP A 49 7.982 20.688 -5.752 1.00 0.00 N ATOM 714 CA ASP A 49 9.107 20.877 -4.798 1.00 0.00 C ATOM 715 C ASP A 49 8.559 20.793 -3.350 1.00 0.00 C ATOM 716 O ASP A 49 9.278 20.973 -2.387 1.00 0.00 O ATOM 717 CB ASP A 49 9.727 22.258 -5.114 1.00 0.00 C ATOM 718 CG ASP A 49 10.883 22.596 -4.156 1.00 0.00 C ATOM 719 OD1 ASP A 49 11.853 21.855 -4.189 1.00 0.00 O ATOM 720 OD2 ASP A 49 10.729 23.576 -3.444 1.00 0.00 O ATOM 0 H ASP A 49 7.601 21.561 -6.118 1.00 0.00 H new ATOM 0 HA ASP A 49 9.873 20.108 -4.893 1.00 0.00 H new ATOM 0 HB2 ASP A 49 10.091 22.267 -6.141 1.00 0.00 H new ATOM 0 HB3 ASP A 49 8.958 23.027 -5.042 1.00 0.00 H new ATOM 725 N ASP A 50 7.280 20.511 -3.272 1.00 0.00 N ATOM 726 CA ASP A 50 6.536 20.370 -1.984 1.00 0.00 C ATOM 727 C ASP A 50 6.087 18.899 -1.921 1.00 0.00 C ATOM 728 O ASP A 50 5.729 18.400 -0.872 1.00 0.00 O ATOM 729 CB ASP A 50 5.326 21.335 -1.996 1.00 0.00 C ATOM 730 CG ASP A 50 4.489 21.197 -0.710 1.00 0.00 C ATOM 731 OD1 ASP A 50 3.712 20.260 -0.652 1.00 0.00 O ATOM 732 OD2 ASP A 50 4.676 22.040 0.150 1.00 0.00 O ATOM 0 H ASP A 50 6.695 20.366 -4.095 1.00 0.00 H new ATOM 0 HA ASP A 50 7.141 20.620 -1.113 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.678 22.362 -2.095 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.700 21.127 -2.864 1.00 0.00 H new ATOM 737 N LYS A 51 6.126 18.243 -3.058 1.00 0.00 N ATOM 738 CA LYS A 51 5.725 16.815 -3.138 1.00 0.00 C ATOM 739 C LYS A 51 6.912 16.063 -2.576 1.00 0.00 C ATOM 740 O LYS A 51 6.734 15.277 -1.678 1.00 0.00 O ATOM 741 CB LYS A 51 5.525 16.319 -4.581 1.00 0.00 C ATOM 742 CG LYS A 51 4.337 16.979 -5.269 1.00 0.00 C ATOM 743 CD LYS A 51 4.223 16.355 -6.672 1.00 0.00 C ATOM 744 CE LYS A 51 3.019 16.931 -7.404 1.00 0.00 C ATOM 745 NZ LYS A 51 2.998 16.463 -8.819 1.00 0.00 N ATOM 0 H LYS A 51 6.425 18.650 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 51 4.780 16.670 -2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.429 16.516 -5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.381 15.239 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.422 16.816 -4.699 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.482 18.057 -5.337 1.00 0.00 H new ATOM 0 HD2 LYS A 51 5.132 16.551 -7.241 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.125 15.272 -6.590 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.101 16.629 -6.901 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.055 18.020 -7.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.579 17.199 -9.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.970 16.269 -9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 2.431 15.594 -8.889 1.00 0.00 H new ATOM 759 N GLN A 52 8.071 16.329 -3.136 1.00 0.00 N ATOM 760 CA GLN A 52 9.362 15.689 -2.717 1.00 0.00 C ATOM 761 C GLN A 52 9.342 15.062 -1.296 1.00 0.00 C ATOM 762 O GLN A 52 9.528 13.868 -1.203 1.00 0.00 O ATOM 763 CB GLN A 52 10.486 16.776 -2.841 1.00 0.00 C ATOM 764 CG GLN A 52 11.778 16.153 -3.418 1.00 0.00 C ATOM 765 CD GLN A 52 11.604 15.706 -4.888 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.483 15.932 -5.523 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.504 15.139 -5.475 1.00 0.00 N flip ATOM 0 H GLN A 52 8.177 16.995 -3.902 1.00 0.00 H new ATOM 0 HA GLN A 52 9.548 14.841 -3.376 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.147 17.587 -3.485 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.690 17.210 -1.862 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.589 16.878 -3.354 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.068 15.295 -2.811 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.386 14.953 -4.998 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.377 14.849 -6.445 1.00 0.00 H new ATOM 776 N PRO A 53 9.113 15.822 -0.239 1.00 0.00 N ATOM 777 CA PRO A 53 9.036 15.293 1.162 1.00 0.00 C ATOM 778 C PRO A 53 8.113 14.076 1.325 1.00 0.00 C ATOM 779 O PRO A 53 8.457 13.089 1.947 1.00 0.00 O ATOM 780 CB PRO A 53 8.573 16.495 1.998 1.00 0.00 C ATOM 781 CG PRO A 53 7.904 17.417 0.954 1.00 0.00 C ATOM 782 CD PRO A 53 8.862 17.295 -0.234 1.00 0.00 C ATOM 0 HA PRO A 53 10.002 14.903 1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.873 16.197 2.778 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.410 16.988 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.897 17.086 0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.822 18.444 1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.413 17.641 -1.165 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.777 17.870 -0.088 1.00 0.00 H new ATOM 790 N TYR A 54 6.961 14.215 0.729 1.00 0.00 N ATOM 791 CA TYR A 54 5.911 13.149 0.769 1.00 0.00 C ATOM 792 C TYR A 54 6.222 12.040 -0.251 1.00 0.00 C ATOM 793 O TYR A 54 6.189 10.863 0.046 1.00 0.00 O ATOM 794 CB TYR A 54 4.549 13.784 0.440 1.00 0.00 C ATOM 795 CG TYR A 54 4.161 14.901 1.430 1.00 0.00 C ATOM 796 CD1 TYR A 54 4.076 14.659 2.788 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.875 16.173 0.965 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.710 15.665 3.660 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.512 17.178 1.838 1.00 0.00 C ATOM 800 CZ TYR A 54 3.425 16.933 3.194 1.00 0.00 C ATOM 801 OH TYR A 54 3.056 17.937 4.067 1.00 0.00 O ATOM 0 H TYR A 54 6.694 15.045 0.200 1.00 0.00 H new ATOM 0 HA TYR A 54 5.891 12.704 1.764 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.577 14.193 -0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.780 13.011 0.450 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.298 13.674 3.171 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.937 16.381 -0.093 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.646 15.458 4.718 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.294 18.165 1.457 1.00 0.00 H new ATOM 0 HH TYR A 54 2.894 18.763 3.566 1.00 0.00 H new ATOM 811 N GLU A 55 6.511 12.469 -1.448 1.00 0.00 N ATOM 812 CA GLU A 55 6.841 11.536 -2.566 1.00 0.00 C ATOM 813 C GLU A 55 7.957 10.541 -2.201 1.00 0.00 C ATOM 814 O GLU A 55 7.804 9.341 -2.330 1.00 0.00 O ATOM 815 CB GLU A 55 7.244 12.407 -3.776 1.00 0.00 C ATOM 816 CG GLU A 55 6.423 11.995 -5.002 1.00 0.00 C ATOM 817 CD GLU A 55 6.816 12.865 -6.211 1.00 0.00 C ATOM 818 OE1 GLU A 55 7.969 12.780 -6.603 1.00 0.00 O ATOM 819 OE2 GLU A 55 5.937 13.572 -6.679 1.00 0.00 O ATOM 0 H GLU A 55 6.533 13.456 -1.706 1.00 0.00 H new ATOM 0 HA GLU A 55 5.972 10.920 -2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.076 13.460 -3.551 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.308 12.291 -3.982 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.594 10.943 -5.229 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.359 12.107 -4.793 1.00 0.00 H new ATOM 826 N LYS A 56 9.060 11.079 -1.749 1.00 0.00 N ATOM 827 CA LYS A 56 10.233 10.247 -1.355 1.00 0.00 C ATOM 828 C LYS A 56 9.794 9.215 -0.296 1.00 0.00 C ATOM 829 O LYS A 56 10.337 8.130 -0.209 1.00 0.00 O ATOM 830 CB LYS A 56 11.322 11.192 -0.796 1.00 0.00 C ATOM 831 CG LYS A 56 12.709 10.538 -0.981 1.00 0.00 C ATOM 832 CD LYS A 56 13.806 11.444 -0.373 1.00 0.00 C ATOM 833 CE LYS A 56 15.195 10.970 -0.853 1.00 0.00 C ATOM 834 NZ LYS A 56 15.412 9.529 -0.527 1.00 0.00 N ATOM 0 H LYS A 56 9.198 12.083 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 56 10.633 9.702 -2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.288 12.151 -1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 56 11.139 11.392 0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.726 9.560 -0.501 1.00 0.00 H new ATOM 0 HG3 LYS A 56 12.906 10.376 -2.041 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.642 12.480 -0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.756 11.412 0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.282 11.120 -1.929 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.971 11.574 -0.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.410 9.283 -0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.169 9.358 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.808 8.941 -1.136 1.00 0.00 H new ATOM 848 N LYS A 57 8.801 9.587 0.478 1.00 0.00 N ATOM 849 CA LYS A 57 8.293 8.668 1.543 1.00 0.00 C ATOM 850 C LYS A 57 7.583 7.507 0.841 1.00 0.00 C ATOM 851 O LYS A 57 7.913 6.360 1.068 1.00 0.00 O ATOM 852 CB LYS A 57 7.298 9.425 2.474 1.00 0.00 C ATOM 853 CG LYS A 57 7.760 9.255 3.941 1.00 0.00 C ATOM 854 CD LYS A 57 9.019 10.135 4.186 1.00 0.00 C ATOM 855 CE LYS A 57 9.865 9.541 5.323 1.00 0.00 C ATOM 856 NZ LYS A 57 10.470 8.255 4.872 1.00 0.00 N ATOM 0 H LYS A 57 8.322 10.486 0.417 1.00 0.00 H new ATOM 0 HA LYS A 57 9.113 8.300 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.263 10.482 2.209 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.289 9.031 2.348 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.960 9.545 4.623 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.988 8.209 4.144 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.613 10.196 3.274 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.718 11.152 4.439 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.648 10.242 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.245 9.374 6.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.334 8.067 5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.791 7.481 5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.707 8.319 3.861 1.00 0.00 H new ATOM 870 N ALA A 58 6.621 7.846 0.013 1.00 0.00 N ATOM 871 CA ALA A 58 5.844 6.809 -0.755 1.00 0.00 C ATOM 872 C ALA A 58 6.803 5.714 -1.247 1.00 0.00 C ATOM 873 O ALA A 58 6.585 4.538 -1.038 1.00 0.00 O ATOM 874 CB ALA A 58 5.151 7.475 -1.959 1.00 0.00 C ATOM 0 H ALA A 58 6.335 8.808 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 58 5.089 6.363 -0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 58 4.588 6.725 -2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.471 8.250 -1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.902 7.922 -2.610 1.00 0.00 H new ATOM 880 N ALA A 59 7.850 6.165 -1.897 1.00 0.00 N ATOM 881 CA ALA A 59 8.900 5.244 -2.442 1.00 0.00 C ATOM 882 C ALA A 59 9.333 4.231 -1.357 1.00 0.00 C ATOM 883 O ALA A 59 9.189 3.039 -1.528 1.00 0.00 O ATOM 884 CB ALA A 59 10.113 6.081 -2.900 1.00 0.00 C ATOM 0 H ALA A 59 8.025 7.154 -2.076 1.00 0.00 H new ATOM 0 HA ALA A 59 8.496 4.691 -3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 59 10.882 5.419 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 59 9.800 6.781 -3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.514 6.635 -2.051 1.00 0.00 H new ATOM 890 N LYS A 60 9.857 4.739 -0.264 1.00 0.00 N ATOM 891 CA LYS A 60 10.321 3.878 0.873 1.00 0.00 C ATOM 892 C LYS A 60 9.261 2.830 1.245 1.00 0.00 C ATOM 893 O LYS A 60 9.570 1.670 1.420 1.00 0.00 O ATOM 894 CB LYS A 60 10.626 4.789 2.082 1.00 0.00 C ATOM 895 CG LYS A 60 11.400 3.982 3.168 1.00 0.00 C ATOM 896 CD LYS A 60 10.573 3.913 4.470 1.00 0.00 C ATOM 897 CE LYS A 60 11.348 3.127 5.547 1.00 0.00 C ATOM 898 NZ LYS A 60 11.568 1.718 5.108 1.00 0.00 N ATOM 0 H LYS A 60 9.985 5.739 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 60 11.219 3.338 0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.218 5.647 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.697 5.179 2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.606 2.975 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.363 4.453 3.365 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.358 4.920 4.827 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.614 3.432 4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.307 3.609 5.738 1.00 0.00 H new ATOM 0 HE3 LYS A 60 10.793 3.140 6.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 11.856 1.141 5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.687 1.337 4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 12.315 1.692 4.385 1.00 0.00 H new ATOM 912 N LEU A 61 8.032 3.265 1.362 1.00 0.00 N ATOM 913 CA LEU A 61 6.930 2.310 1.720 1.00 0.00 C ATOM 914 C LEU A 61 6.877 1.221 0.646 1.00 0.00 C ATOM 915 O LEU A 61 6.984 0.058 0.975 1.00 0.00 O ATOM 916 CB LEU A 61 5.613 3.102 1.799 1.00 0.00 C ATOM 917 CG LEU A 61 5.812 4.281 2.796 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.491 5.015 2.960 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.337 3.783 4.173 1.00 0.00 C ATOM 0 H LEU A 61 7.741 4.233 1.227 1.00 0.00 H new ATOM 0 HA LEU A 61 7.100 1.833 2.685 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.337 3.480 0.814 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.801 2.456 2.132 1.00 0.00 H new ATOM 0 HG LEU A 61 6.564 4.959 2.394 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.619 5.843 3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.167 5.401 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.739 4.328 3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.464 4.633 4.843 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.620 3.085 4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.295 3.282 4.037 1.00 0.00 H new ATOM 931 N LYS A 62 6.708 1.605 -0.599 1.00 0.00 N ATOM 932 CA LYS A 62 6.664 0.600 -1.721 1.00 0.00 C ATOM 933 C LYS A 62 7.805 -0.411 -1.482 1.00 0.00 C ATOM 934 O LYS A 62 7.608 -1.604 -1.461 1.00 0.00 O ATOM 935 CB LYS A 62 6.874 1.329 -3.065 1.00 0.00 C ATOM 936 CG LYS A 62 5.617 2.145 -3.444 1.00 0.00 C ATOM 937 CD LYS A 62 4.547 1.225 -4.100 1.00 0.00 C ATOM 938 CE LYS A 62 4.976 0.832 -5.538 1.00 0.00 C ATOM 939 NZ LYS A 62 5.117 2.053 -6.388 1.00 0.00 N ATOM 0 H LYS A 62 6.598 2.576 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 62 5.703 0.086 -1.751 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.737 1.992 -2.994 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.093 0.603 -3.848 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.202 2.619 -2.554 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.889 2.945 -4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.411 0.327 -3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.586 1.738 -4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.921 0.290 -5.508 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.237 0.160 -5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.033 1.790 -7.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.369 2.733 -6.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.047 2.487 -6.221 1.00 0.00 H new ATOM 953 N GLU A 63 8.983 0.133 -1.303 1.00 0.00 N ATOM 954 CA GLU A 63 10.230 -0.658 -1.049 1.00 0.00 C ATOM 955 C GLU A 63 9.936 -1.694 0.068 1.00 0.00 C ATOM 956 O GLU A 63 10.199 -2.873 -0.077 1.00 0.00 O ATOM 957 CB GLU A 63 11.350 0.355 -0.625 1.00 0.00 C ATOM 958 CG GLU A 63 12.776 -0.133 -0.972 1.00 0.00 C ATOM 959 CD GLU A 63 13.795 0.916 -0.469 1.00 0.00 C ATOM 960 OE1 GLU A 63 13.906 1.031 0.743 1.00 0.00 O ATOM 961 OE2 GLU A 63 14.405 1.550 -1.317 1.00 0.00 O ATOM 0 H GLU A 63 9.138 1.141 -1.324 1.00 0.00 H new ATOM 0 HA GLU A 63 10.561 -1.203 -1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 63 11.171 1.311 -1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 63 11.284 0.531 0.449 1.00 0.00 H new ATOM 0 HG2 GLU A 63 12.968 -1.100 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 63 12.876 -0.272 -2.048 1.00 0.00 H new ATOM 968 N LYS A 64 9.378 -1.216 1.159 1.00 0.00 N ATOM 969 CA LYS A 64 9.043 -2.114 2.319 1.00 0.00 C ATOM 970 C LYS A 64 8.230 -3.327 1.821 1.00 0.00 C ATOM 971 O LYS A 64 8.581 -4.477 2.009 1.00 0.00 O ATOM 972 CB LYS A 64 8.228 -1.287 3.347 1.00 0.00 C ATOM 973 CG LYS A 64 8.213 -1.978 4.724 1.00 0.00 C ATOM 974 CD LYS A 64 7.312 -1.150 5.673 1.00 0.00 C ATOM 975 CE LYS A 64 7.528 -1.600 7.127 1.00 0.00 C ATOM 976 NZ LYS A 64 8.919 -1.266 7.552 1.00 0.00 N ATOM 0 H LYS A 64 9.138 -0.234 1.298 1.00 0.00 H new ATOM 0 HA LYS A 64 9.951 -2.490 2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 64 8.659 -0.290 3.441 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.206 -1.160 2.989 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.835 -2.996 4.634 1.00 0.00 H new ATOM 0 HG3 LYS A 64 9.224 -2.048 5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.543 -0.089 5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.265 -1.276 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.809 -1.108 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.357 -2.673 7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.955 -1.182 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 9.567 -2.019 7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 9.207 -0.364 7.121 1.00 0.00 H new ATOM 990 N TYR A 65 7.151 -2.980 1.173 1.00 0.00 N ATOM 991 CA TYR A 65 6.199 -3.968 0.595 1.00 0.00 C ATOM 992 C TYR A 65 6.964 -4.976 -0.245 1.00 0.00 C ATOM 993 O TYR A 65 6.845 -6.163 -0.045 1.00 0.00 O ATOM 994 CB TYR A 65 5.162 -3.136 -0.215 1.00 0.00 C ATOM 995 CG TYR A 65 4.470 -3.851 -1.404 1.00 0.00 C ATOM 996 CD1 TYR A 65 4.178 -5.201 -1.426 1.00 0.00 C ATOM 997 CD2 TYR A 65 4.120 -3.090 -2.506 1.00 0.00 C ATOM 998 CE1 TYR A 65 3.552 -5.771 -2.519 1.00 0.00 C ATOM 999 CE2 TYR A 65 3.496 -3.659 -3.596 1.00 0.00 C ATOM 1000 CZ TYR A 65 3.208 -5.005 -3.609 1.00 0.00 C ATOM 1001 OH TYR A 65 2.584 -5.579 -4.699 1.00 0.00 O ATOM 0 H TYR A 65 6.881 -2.009 1.015 1.00 0.00 H new ATOM 0 HA TYR A 65 5.674 -4.556 1.348 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.389 -2.794 0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.664 -2.247 -0.598 1.00 0.00 H new ATOM 0 HD1 TYR A 65 4.442 -5.818 -0.580 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.339 -2.033 -2.512 1.00 0.00 H new ATOM 0 HE1 TYR A 65 3.331 -6.828 -2.517 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.232 -3.045 -4.444 1.00 0.00 H new ATOM 0 HH TYR A 65 2.413 -4.892 -5.377 1.00 0.00 H new ATOM 1011 N GLU A 66 7.733 -4.462 -1.159 1.00 0.00 N ATOM 1012 CA GLU A 66 8.558 -5.291 -2.076 1.00 0.00 C ATOM 1013 C GLU A 66 9.332 -6.398 -1.352 1.00 0.00 C ATOM 1014 O GLU A 66 9.583 -7.441 -1.920 1.00 0.00 O ATOM 1015 CB GLU A 66 9.540 -4.393 -2.795 1.00 0.00 C ATOM 1016 CG GLU A 66 8.795 -3.317 -3.630 1.00 0.00 C ATOM 1017 CD GLU A 66 8.446 -3.853 -5.028 1.00 0.00 C ATOM 1018 OE1 GLU A 66 7.636 -4.763 -5.088 1.00 0.00 O ATOM 1019 OE2 GLU A 66 9.012 -3.317 -5.965 1.00 0.00 O ATOM 0 H GLU A 66 7.827 -3.458 -1.314 1.00 0.00 H new ATOM 0 HA GLU A 66 7.877 -5.779 -2.774 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.194 -3.908 -2.070 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.175 -4.991 -3.448 1.00 0.00 H new ATOM 0 HG2 GLU A 66 7.884 -3.016 -3.113 1.00 0.00 H new ATOM 0 HG3 GLU A 66 9.417 -2.427 -3.722 1.00 0.00 H new ATOM 1026 N LYS A 67 9.683 -6.138 -0.117 1.00 0.00 N ATOM 1027 CA LYS A 67 10.450 -7.150 0.677 1.00 0.00 C ATOM 1028 C LYS A 67 9.545 -8.201 1.324 1.00 0.00 C ATOM 1029 O LYS A 67 9.940 -9.327 1.558 1.00 0.00 O ATOM 1030 CB LYS A 67 11.253 -6.474 1.824 1.00 0.00 C ATOM 1031 CG LYS A 67 11.878 -5.104 1.449 1.00 0.00 C ATOM 1032 CD LYS A 67 12.487 -5.099 0.028 1.00 0.00 C ATOM 1033 CE LYS A 67 13.472 -3.929 -0.088 1.00 0.00 C ATOM 1034 NZ LYS A 67 14.103 -3.911 -1.439 1.00 0.00 N ATOM 0 H LYS A 67 9.472 -5.270 0.376 1.00 0.00 H new ATOM 0 HA LYS A 67 11.117 -7.631 -0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.593 -6.336 2.681 1.00 0.00 H new ATOM 0 HB3 LYS A 67 12.049 -7.148 2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.114 -4.329 1.516 1.00 0.00 H new ATOM 0 HG3 LYS A 67 12.652 -4.851 2.173 1.00 0.00 H new ATOM 0 HD2 LYS A 67 12.998 -6.042 -0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 67 11.699 -5.004 -0.719 1.00 0.00 H new ATOM 0 HE2 LYS A 67 12.951 -2.988 0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 67 14.242 -4.016 0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 14.767 -3.113 -1.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 14.617 -4.802 -1.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 13.366 -3.805 -2.165 1.00 0.00 H new ATOM 1048 N ASP A 68 8.343 -7.780 1.580 1.00 0.00 N ATOM 1049 CA ASP A 68 7.315 -8.635 2.213 1.00 0.00 C ATOM 1050 C ASP A 68 6.605 -9.450 1.164 1.00 0.00 C ATOM 1051 O ASP A 68 6.049 -10.487 1.460 1.00 0.00 O ATOM 1052 CB ASP A 68 6.315 -7.756 2.910 1.00 0.00 C ATOM 1053 CG ASP A 68 6.993 -6.912 4.006 1.00 0.00 C ATOM 1054 OD1 ASP A 68 7.547 -7.516 4.909 1.00 0.00 O ATOM 1055 OD2 ASP A 68 6.915 -5.701 3.870 1.00 0.00 O ATOM 0 H ASP A 68 8.021 -6.836 1.365 1.00 0.00 H new ATOM 0 HA ASP A 68 7.792 -9.307 2.927 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.835 -7.099 2.185 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.531 -8.370 3.352 1.00 0.00 H new ATOM 1060 N ILE A 69 6.652 -8.946 -0.037 1.00 0.00 N ATOM 1061 CA ILE A 69 5.981 -9.677 -1.142 1.00 0.00 C ATOM 1062 C ILE A 69 7.003 -10.651 -1.674 1.00 0.00 C ATOM 1063 O ILE A 69 6.687 -11.765 -2.028 1.00 0.00 O ATOM 1064 CB ILE A 69 5.519 -8.650 -2.204 1.00 0.00 C ATOM 1065 CG1 ILE A 69 4.906 -9.329 -3.420 1.00 0.00 C ATOM 1066 CG2 ILE A 69 6.671 -7.837 -2.740 1.00 0.00 C ATOM 1067 CD1 ILE A 69 3.892 -10.369 -2.994 1.00 0.00 C ATOM 0 H ILE A 69 7.117 -8.076 -0.297 1.00 0.00 H new ATOM 0 HA ILE A 69 5.092 -10.223 -0.827 1.00 0.00 H new ATOM 0 HB ILE A 69 4.793 -8.022 -1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 69 4.427 -8.585 -4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 69 5.689 -9.799 -4.014 1.00 0.00 H new ATOM 0 HG21 ILE A 69 6.302 -7.129 -3.482 1.00 0.00 H new ATOM 0 HG22 ILE A 69 7.144 -7.293 -1.922 1.00 0.00 H new ATOM 0 HG23 ILE A 69 7.401 -8.501 -3.203 1.00 0.00 H new ATOM 0 HD11 ILE A 69 3.465 -10.844 -3.877 1.00 0.00 H new ATOM 0 HD12 ILE A 69 4.381 -11.123 -2.378 1.00 0.00 H new ATOM 0 HD13 ILE A 69 3.099 -9.890 -2.420 1.00 0.00 H new ATOM 1079 N ALA A 70 8.217 -10.189 -1.709 1.00 0.00 N ATOM 1080 CA ALA A 70 9.330 -11.053 -2.200 1.00 0.00 C ATOM 1081 C ALA A 70 9.358 -12.273 -1.261 1.00 0.00 C ATOM 1082 O ALA A 70 9.672 -13.372 -1.670 1.00 0.00 O ATOM 1083 CB ALA A 70 10.660 -10.290 -2.120 1.00 0.00 C ATOM 0 H ALA A 70 8.491 -9.250 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 70 9.185 -11.350 -3.239 1.00 0.00 H new ATOM 0 HB1 ALA A 70 11.467 -10.928 -2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 70 10.603 -9.393 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.855 -10.007 -1.086 1.00 0.00 H new ATOM 1089 N ALA A 71 9.007 -12.013 -0.022 1.00 0.00 N ATOM 1090 CA ALA A 71 8.973 -13.073 1.022 1.00 0.00 C ATOM 1091 C ALA A 71 7.673 -13.882 0.852 1.00 0.00 C ATOM 1092 O ALA A 71 7.685 -15.097 0.911 1.00 0.00 O ATOM 1093 CB ALA A 71 9.021 -12.397 2.398 1.00 0.00 C ATOM 0 H ALA A 71 8.738 -11.087 0.310 1.00 0.00 H new ATOM 0 HA ALA A 71 9.823 -13.749 0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.997 -13.158 3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.939 -11.816 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.161 -11.736 2.509 1.00 0.00 H new ATOM 1099 N TYR A 72 6.588 -13.173 0.647 1.00 0.00 N ATOM 1100 CA TYR A 72 5.240 -13.808 0.459 1.00 0.00 C ATOM 1101 C TYR A 72 5.283 -14.876 -0.650 1.00 0.00 C ATOM 1102 O TYR A 72 4.815 -15.988 -0.492 1.00 0.00 O ATOM 1103 CB TYR A 72 4.260 -12.706 0.093 1.00 0.00 C ATOM 1104 CG TYR A 72 2.868 -13.250 -0.265 1.00 0.00 C ATOM 1105 CD1 TYR A 72 2.020 -13.742 0.707 1.00 0.00 C ATOM 1106 CD2 TYR A 72 2.449 -13.247 -1.579 1.00 0.00 C ATOM 1107 CE1 TYR A 72 0.774 -14.219 0.365 1.00 0.00 C ATOM 1108 CE2 TYR A 72 1.205 -13.722 -1.922 1.00 0.00 C ATOM 1109 CZ TYR A 72 0.358 -14.217 -0.949 1.00 0.00 C ATOM 1110 OH TYR A 72 -0.892 -14.697 -1.287 1.00 0.00 O ATOM 0 H TYR A 72 6.579 -12.154 0.601 1.00 0.00 H new ATOM 0 HA TYR A 72 4.932 -14.308 1.377 1.00 0.00 H new ATOM 0 HB2 TYR A 72 4.171 -12.011 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 72 4.653 -12.140 -0.752 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.335 -13.753 1.740 1.00 0.00 H new ATOM 0 HD2 TYR A 72 3.106 -12.867 -2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 72 0.117 -14.598 1.134 1.00 0.00 H new ATOM 0 HE2 TYR A 72 0.889 -13.708 -2.955 1.00 0.00 H new ATOM 0 HH TYR A 72 -1.119 -14.408 -2.195 1.00 0.00 H new ATOM 1120 N ARG A 73 5.870 -14.453 -1.742 1.00 0.00 N ATOM 1121 CA ARG A 73 6.039 -15.286 -2.961 1.00 0.00 C ATOM 1122 C ARG A 73 7.036 -16.393 -2.655 1.00 0.00 C ATOM 1123 O ARG A 73 6.968 -17.475 -3.205 1.00 0.00 O ATOM 1124 CB ARG A 73 6.575 -14.407 -4.101 1.00 0.00 C ATOM 1125 CG ARG A 73 5.543 -13.336 -4.508 1.00 0.00 C ATOM 1126 CD ARG A 73 6.223 -12.280 -5.415 1.00 0.00 C ATOM 1127 NE ARG A 73 6.839 -12.967 -6.593 1.00 0.00 N ATOM 1128 CZ ARG A 73 8.127 -12.872 -6.801 1.00 0.00 C ATOM 1129 NH1 ARG A 73 8.580 -11.870 -7.506 1.00 0.00 N ATOM 1130 NH2 ARG A 73 8.917 -13.780 -6.302 1.00 0.00 N ATOM 0 H ARG A 73 6.257 -13.514 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 73 5.085 -15.720 -3.260 1.00 0.00 H new ATOM 0 HB2 ARG A 73 7.501 -13.924 -3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 73 6.816 -15.030 -4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 73 4.710 -13.801 -5.035 1.00 0.00 H new ATOM 0 HG3 ARG A 73 5.131 -12.857 -3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 73 5.491 -11.545 -5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 73 6.985 -11.739 -4.855 1.00 0.00 H new ATOM 0 HE ARG A 73 6.256 -13.508 -7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 73 7.933 -11.178 -7.884 1.00 0.00 H new ATOM 0 HH12 ARG A 73 9.581 -11.779 -7.679 1.00 0.00 H new ATOM 0 HH21 ARG A 73 8.529 -14.551 -5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 73 9.924 -13.720 -6.455 1.00 0.00 H new ATOM 1144 N ALA A 74 7.936 -16.057 -1.768 1.00 0.00 N ATOM 1145 CA ALA A 74 8.988 -17.024 -1.357 1.00 0.00 C ATOM 1146 C ALA A 74 8.538 -17.952 -0.214 1.00 0.00 C ATOM 1147 O ALA A 74 9.348 -18.407 0.573 1.00 0.00 O ATOM 1148 CB ALA A 74 10.208 -16.204 -0.948 1.00 0.00 C ATOM 0 H ALA A 74 7.985 -15.147 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 74 9.215 -17.688 -2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 74 11.009 -16.874 -0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 74 10.544 -15.605 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 74 9.943 -15.546 -0.120 1.00 0.00 H new ATOM 1154 N LYS A 75 7.251 -18.205 -0.159 1.00 0.00 N ATOM 1155 CA LYS A 75 6.689 -19.101 0.900 1.00 0.00 C ATOM 1156 C LYS A 75 5.642 -20.040 0.282 1.00 0.00 C ATOM 1157 O LYS A 75 5.805 -21.245 0.299 1.00 0.00 O ATOM 1158 CB LYS A 75 6.033 -18.250 2.029 1.00 0.00 C ATOM 1159 CG LYS A 75 5.606 -19.216 3.169 1.00 0.00 C ATOM 1160 CD LYS A 75 5.044 -18.456 4.392 1.00 0.00 C ATOM 1161 CE LYS A 75 4.749 -19.486 5.505 1.00 0.00 C ATOM 1162 NZ LYS A 75 6.008 -20.182 5.909 1.00 0.00 N ATOM 0 H LYS A 75 6.562 -17.826 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 75 7.497 -19.694 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 75 6.736 -17.506 2.403 1.00 0.00 H new ATOM 0 HB3 LYS A 75 5.169 -17.708 1.645 1.00 0.00 H new ATOM 0 HG2 LYS A 75 4.852 -19.908 2.794 1.00 0.00 H new ATOM 0 HG3 LYS A 75 6.463 -19.815 3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 75 5.762 -17.714 4.741 1.00 0.00 H new ATOM 0 HD3 LYS A 75 4.136 -17.918 4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 75 4.309 -18.985 6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 75 4.019 -20.215 5.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 5.914 -20.532 6.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 6.183 -20.983 5.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.805 -19.516 5.856 1.00 0.00 H new ATOM 1176 N GLY A 76 4.606 -19.440 -0.244 1.00 0.00 N ATOM 1177 CA GLY A 76 3.488 -20.191 -0.882 1.00 0.00 C ATOM 1178 C GLY A 76 2.274 -20.028 0.020 1.00 0.00 C ATOM 1179 O GLY A 76 1.547 -20.972 0.248 1.00 0.00 O ATOM 0 H GLY A 76 4.487 -18.427 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 76 3.282 -19.803 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 76 3.746 -21.244 -0.996 1.00 0.00 H new ATOM 1183 N LYS A 77 2.117 -18.816 0.497 1.00 0.00 N ATOM 1184 CA LYS A 77 0.990 -18.424 1.410 1.00 0.00 C ATOM 1185 C LYS A 77 1.195 -19.123 2.781 1.00 0.00 C ATOM 1186 O LYS A 77 1.705 -20.227 2.809 1.00 0.00 O ATOM 1187 CB LYS A 77 -0.383 -18.860 0.807 1.00 0.00 C ATOM 1188 CG LYS A 77 -0.580 -18.216 -0.588 1.00 0.00 C ATOM 1189 CD LYS A 77 -1.828 -18.825 -1.284 1.00 0.00 C ATOM 1190 CE LYS A 77 -2.072 -18.109 -2.627 1.00 0.00 C ATOM 1191 NZ LYS A 77 -2.461 -16.689 -2.390 1.00 0.00 N ATOM 0 H LYS A 77 2.752 -18.048 0.281 1.00 0.00 H new ATOM 0 HA LYS A 77 0.987 -17.341 1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.424 -19.946 0.724 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -1.193 -18.560 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -0.701 -17.138 -0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.305 -18.381 -1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.679 -19.892 -1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.702 -18.722 -0.641 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.170 -18.150 -3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -2.857 -18.621 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -2.786 -16.264 -3.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.229 -16.652 -1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -1.640 -16.159 -2.033 1.00 0.00 H new ATOM 1205 N PRO A 78 0.808 -18.512 3.883 1.00 0.00 N ATOM 1206 CA PRO A 78 0.830 -19.195 5.208 1.00 0.00 C ATOM 1207 C PRO A 78 -0.368 -20.142 5.395 1.00 0.00 C ATOM 1208 O PRO A 78 -0.766 -20.404 6.515 1.00 0.00 O ATOM 1209 CB PRO A 78 0.846 -18.028 6.230 1.00 0.00 C ATOM 1210 CG PRO A 78 1.062 -16.756 5.357 1.00 0.00 C ATOM 1211 CD PRO A 78 0.358 -17.105 4.038 1.00 0.00 C ATOM 0 HA PRO A 78 1.693 -19.850 5.327 1.00 0.00 H new ATOM 0 HB2 PRO A 78 -0.089 -17.974 6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 78 1.646 -18.150 6.961 1.00 0.00 H new ATOM 0 HG2 PRO A 78 0.628 -15.871 5.822 1.00 0.00 H new ATOM 0 HG3 PRO A 78 2.121 -16.549 5.204 1.00 0.00 H new ATOM 0 HD2 PRO A 78 -0.726 -17.017 4.106 1.00 0.00 H new ATOM 0 HD3 PRO A 78 0.678 -16.470 3.212 1.00 0.00 H new ATOM 1219 N ASP A 79 -0.909 -20.632 4.304 1.00 0.00 N ATOM 1220 CA ASP A 79 -2.076 -21.561 4.414 1.00 0.00 C ATOM 1221 C ASP A 79 -2.004 -22.695 3.369 1.00 0.00 C ATOM 1222 O ASP A 79 -3.021 -23.113 2.846 1.00 0.00 O ATOM 1223 CB ASP A 79 -3.367 -20.711 4.244 1.00 0.00 C ATOM 1224 CG ASP A 79 -4.522 -21.325 5.066 1.00 0.00 C ATOM 1225 OD1 ASP A 79 -4.422 -21.238 6.279 1.00 0.00 O ATOM 1226 OD2 ASP A 79 -5.434 -21.845 4.441 1.00 0.00 O ATOM 0 H ASP A 79 -0.597 -20.431 3.354 1.00 0.00 H new ATOM 0 HA ASP A 79 -2.072 -22.051 5.387 1.00 0.00 H new ATOM 0 HB2 ASP A 79 -3.183 -19.687 4.570 1.00 0.00 H new ATOM 0 HB3 ASP A 79 -3.645 -20.665 3.191 1.00 0.00 H new ATOM 1231 N ALA A 80 -0.808 -23.162 3.097 1.00 0.00 N ATOM 1232 CA ALA A 80 -0.627 -24.267 2.101 1.00 0.00 C ATOM 1233 C ALA A 80 -0.433 -25.588 2.868 1.00 0.00 C ATOM 1234 O ALA A 80 0.561 -26.278 2.729 1.00 0.00 O ATOM 1235 CB ALA A 80 0.605 -23.951 1.239 1.00 0.00 C ATOM 0 H ALA A 80 0.054 -22.824 3.524 1.00 0.00 H new ATOM 0 HA ALA A 80 -1.498 -24.359 1.452 1.00 0.00 H new ATOM 0 HB1 ALA A 80 0.751 -24.746 0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 80 0.453 -23.005 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 80 1.486 -23.878 1.877 1.00 0.00 H new ATOM 1241 N ALA A 81 -1.430 -25.881 3.667 1.00 0.00 N ATOM 1242 CA ALA A 81 -1.438 -27.124 4.505 1.00 0.00 C ATOM 1243 C ALA A 81 -2.626 -28.045 4.145 1.00 0.00 C ATOM 1244 O ALA A 81 -3.420 -27.630 3.314 1.00 0.00 O ATOM 1245 CB ALA A 81 -1.515 -26.695 5.978 1.00 0.00 C ATOM 1246 OXT ALA A 81 -2.673 -29.118 4.724 1.00 0.00 O ATOM 0 H ALA A 81 -2.259 -25.297 3.777 1.00 0.00 H new ATOM 0 HA ALA A 81 -0.529 -27.697 4.318 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -1.523 -27.580 6.615 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -0.650 -26.079 6.223 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -2.427 -26.122 6.143 1.00 0.00 H new TER 1252 ALA A 81 HETATM 1253 C1 BME A 82 -7.023 10.571 0.108 1.00 0.00 C HETATM 1254 C2 BME A 82 -7.384 10.351 1.584 1.00 0.00 C HETATM 1255 O1 BME A 82 -7.728 9.548 -0.580 1.00 0.00 O HETATM 1256 S2 BME A 82 -6.605 11.461 2.783 1.00 0.00 S HETATM 0 HO1 BME A 82 -7.551 9.619 -1.541 1.00 0.00 H new HETATM 0 H22 BME A 82 -8.465 10.442 1.688 1.00 0.00 H new HETATM 0 H21 BME A 82 -7.124 9.326 1.849 1.00 0.00 H new HETATM 0 H12 BME A 82 -7.326 11.561 -0.233 1.00 0.00 H new HETATM 0 H11 BME A 82 -5.948 10.493 -0.055 1.00 0.00 H new