USER MOD reduce.3.24.130724 H: found=0, std=0, add=726, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 724 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 80 HIS HD1 : A 80 HIS ND1 : A 109 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HD1 : A 82 HIS ND1 : A 110 ZNZN :(H bumps) USER MOD Set 1.1: A 27 SER OG : rot 180:sc= 0.643 USER MOD Set 1.2: A 30 SER OG : rot -48:sc= 0.722 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0741 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0469) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 32 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.38) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0568 K(o=-0.057,f=-3.3!) USER MOD Single : A 47 ASN : amide:sc= 0.297 K(o=0.3,f=-2.7!) USER MOD Single : A 48 HIS : no HD1:sc= -2.43! X(o=-2.4!,f=-2.1) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.25 K(o=-0.25,f=-3.5!) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 97:sc= 0.534 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.0414 USER MOD Single : A 76 ASN : amide:sc= -1.31 K(o=-1.3,f=-0.0025) USER MOD Single : A 77 HIS : no HD1:sc= -4.65 K(o=-4.7,f=-2.6) USER MOD Single : A 85 SER OG : rot 53:sc= 1.27 USER MOD Single : A 89 LYS NZ :NH3+ -171:sc=-0.000988 (180deg=-0.0737) USER MOD Single : A 90 THR OG1 : rot -23:sc= 0.195 USER MOD Single : A 92 GLN : amide:sc= -0.0748 X(o=-0.075,f=-0.16) USER MOD Single : A 98 ASN : amide:sc= -0.104 K(o=-0.1,f=-1.4!) USER MOD Single : A 104 GLN : amide:sc= -0.0785 X(o=-0.078,f=-0.38) USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 106 TYR OH : rot 180:sc= 0 USER MOD Single : A 108 HIS : no HE2:sc= 0.646 K(o=0.65,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 23.782 3.661 25.274 1.00 70.53 N ATOM 2 CA GLY A 9 24.122 3.734 23.878 1.00 22.32 C ATOM 3 C GLY A 9 24.679 2.426 23.398 1.00 31.13 C ATOM 4 O GLY A 9 25.522 1.825 24.065 1.00 2.04 O ATOM 0 HA2 GLY A 9 23.237 3.993 23.296 1.00 22.32 H new ATOM 0 HA3 GLY A 9 24.853 4.527 23.718 1.00 22.32 H new ATOM 8 N GLY A 10 24.201 1.963 22.268 1.00 71.21 N ATOM 9 CA GLY A 10 24.657 0.708 21.736 1.00 51.31 C ATOM 10 C GLY A 10 23.880 -0.457 22.303 1.00 53.43 C ATOM 11 O GLY A 10 22.993 -1.013 21.639 1.00 24.51 O ATOM 0 H GLY A 10 23.498 2.438 21.702 1.00 71.21 H new ATOM 0 HA2 GLY A 10 24.559 0.716 20.650 1.00 51.31 H new ATOM 0 HA3 GLY A 10 25.716 0.582 21.960 1.00 51.31 H new ATOM 15 N GLY A 11 24.183 -0.811 23.540 1.00 31.15 N ATOM 16 CA GLY A 11 23.546 -1.950 24.164 1.00 73.54 C ATOM 17 C GLY A 11 24.243 -3.239 23.797 1.00 45.33 C ATOM 18 O GLY A 11 23.660 -4.328 23.885 1.00 13.23 O ATOM 0 H GLY A 11 24.863 -0.327 24.127 1.00 31.15 H new ATOM 0 HA2 GLY A 11 23.554 -1.826 25.247 1.00 73.54 H new ATOM 0 HA3 GLY A 11 22.501 -1.999 23.856 1.00 73.54 H new ATOM 22 N GLY A 12 25.490 -3.117 23.387 1.00 21.33 N ATOM 23 CA GLY A 12 26.256 -4.267 22.988 1.00 55.31 C ATOM 24 C GLY A 12 26.101 -4.555 21.515 1.00 62.12 C ATOM 25 O GLY A 12 25.708 -3.675 20.740 1.00 41.14 O ATOM 0 H GLY A 12 25.989 -2.230 23.324 1.00 21.33 H new ATOM 0 HA2 GLY A 12 27.308 -4.101 23.218 1.00 55.31 H new ATOM 0 HA3 GLY A 12 25.937 -5.135 23.564 1.00 55.31 H new ATOM 29 N THR A 13 26.396 -5.769 21.122 1.00 71.50 N ATOM 30 CA THR A 13 26.294 -6.160 19.740 1.00 54.12 C ATOM 31 C THR A 13 25.241 -7.268 19.564 1.00 73.13 C ATOM 32 O THR A 13 25.373 -8.373 20.102 1.00 65.35 O ATOM 33 CB THR A 13 27.681 -6.585 19.167 1.00 20.31 C ATOM 34 OG1 THR A 13 27.546 -7.036 17.815 1.00 43.32 O ATOM 35 CG2 THR A 13 28.340 -7.673 20.010 1.00 42.11 C ATOM 0 H THR A 13 26.712 -6.510 21.748 1.00 71.50 H new ATOM 0 HA THR A 13 25.963 -5.294 19.166 1.00 54.12 H new ATOM 0 HB THR A 13 28.324 -5.705 19.196 1.00 20.31 H new ATOM 0 HG1 THR A 13 28.424 -7.298 17.468 1.00 43.32 H new ATOM 0 HG21 THR A 13 29.303 -7.938 19.574 1.00 42.11 H new ATOM 0 HG22 THR A 13 28.490 -7.306 21.025 1.00 42.11 H new ATOM 0 HG23 THR A 13 27.698 -8.554 20.034 1.00 42.11 H new ATOM 43 N ASN A 14 24.187 -6.947 18.836 1.00 41.10 N ATOM 44 CA ASN A 14 23.079 -7.875 18.611 1.00 20.03 C ATOM 45 C ASN A 14 23.184 -8.558 17.257 1.00 3.51 C ATOM 46 O ASN A 14 22.498 -9.541 16.997 1.00 22.44 O ATOM 47 CB ASN A 14 21.735 -7.140 18.704 1.00 44.02 C ATOM 48 CG ASN A 14 21.372 -6.715 20.114 1.00 5.30 C ATOM 49 OD1 ASN A 14 20.746 -7.465 20.861 1.00 60.13 O ATOM 50 ND2 ASN A 14 21.764 -5.513 20.494 1.00 21.25 N ATOM 0 H ASN A 14 24.069 -6.041 18.383 1.00 41.10 H new ATOM 0 HA ASN A 14 23.135 -8.638 19.388 1.00 20.03 H new ATOM 0 HB2 ASN A 14 21.768 -6.258 18.065 1.00 44.02 H new ATOM 0 HB3 ASN A 14 20.949 -7.787 18.315 1.00 44.02 H new ATOM 0 HD21 ASN A 14 21.549 -5.180 21.434 1.00 21.25 H new ATOM 0 HD22 ASN A 14 22.282 -4.917 19.848 1.00 21.25 H new ATOM 57 N SER A 15 24.036 -8.044 16.401 1.00 20.33 N ATOM 58 CA SER A 15 24.168 -8.577 15.062 1.00 21.23 C ATOM 59 C SER A 15 25.633 -8.514 14.623 1.00 52.11 C ATOM 60 O SER A 15 26.503 -8.140 15.411 1.00 65.11 O ATOM 61 CB SER A 15 23.258 -7.795 14.094 1.00 0.02 C ATOM 62 OG SER A 15 23.205 -8.407 12.808 1.00 45.31 O ATOM 0 H SER A 15 24.650 -7.256 16.607 1.00 20.33 H new ATOM 0 HA SER A 15 23.854 -9.621 15.050 1.00 21.23 H new ATOM 0 HB2 SER A 15 22.252 -7.734 14.510 1.00 0.02 H new ATOM 0 HB3 SER A 15 23.625 -6.773 13.996 1.00 0.02 H new ATOM 0 HG SER A 15 22.618 -7.886 12.222 1.00 45.31 H new ATOM 68 N GLY A 16 25.899 -8.897 13.390 1.00 54.12 N ATOM 69 CA GLY A 16 27.247 -8.867 12.884 1.00 22.43 C ATOM 70 C GLY A 16 27.429 -9.803 11.716 1.00 22.52 C ATOM 71 O GLY A 16 27.355 -9.394 10.552 1.00 62.45 O ATOM 0 H GLY A 16 25.200 -9.230 12.726 1.00 54.12 H new ATOM 0 HA2 GLY A 16 27.498 -7.851 12.578 1.00 22.43 H new ATOM 0 HA3 GLY A 16 27.940 -9.140 13.680 1.00 22.43 H new ATOM 75 N ALA A 17 27.653 -11.056 12.013 1.00 12.52 N ATOM 76 CA ALA A 17 27.867 -12.050 10.991 1.00 12.12 C ATOM 77 C ALA A 17 26.900 -13.204 11.160 1.00 14.44 C ATOM 78 O ALA A 17 26.608 -13.622 12.282 1.00 64.10 O ATOM 79 CB ALA A 17 29.304 -12.546 11.029 1.00 30.50 C ATOM 0 H ALA A 17 27.692 -11.417 12.966 1.00 12.52 H new ATOM 0 HA ALA A 17 27.685 -11.592 10.019 1.00 12.12 H new ATOM 0 HB1 ALA A 17 29.451 -13.296 10.252 1.00 30.50 H new ATOM 0 HB2 ALA A 17 29.982 -11.710 10.859 1.00 30.50 H new ATOM 0 HB3 ALA A 17 29.511 -12.988 12.004 1.00 30.50 H new ATOM 85 N GLY A 18 26.402 -13.714 10.054 1.00 1.01 N ATOM 86 CA GLY A 18 25.510 -14.846 10.102 1.00 60.15 C ATOM 87 C GLY A 18 24.054 -14.450 10.022 1.00 32.40 C ATOM 88 O GLY A 18 23.177 -15.312 10.009 1.00 21.24 O ATOM 0 H GLY A 18 26.600 -13.363 9.117 1.00 1.01 H new ATOM 0 HA2 GLY A 18 25.743 -15.522 9.279 1.00 60.15 H new ATOM 0 HA3 GLY A 18 25.681 -15.398 11.026 1.00 60.15 H new ATOM 92 N LYS A 19 23.793 -13.152 9.965 1.00 24.14 N ATOM 93 CA LYS A 19 22.429 -12.665 9.881 1.00 52.41 C ATOM 94 C LYS A 19 21.859 -12.941 8.497 1.00 52.51 C ATOM 95 O LYS A 19 22.396 -12.486 7.484 1.00 63.13 O ATOM 96 CB LYS A 19 22.360 -11.165 10.221 1.00 72.23 C ATOM 97 CG LYS A 19 20.959 -10.558 10.124 1.00 12.04 C ATOM 98 CD LYS A 19 19.989 -11.184 11.121 1.00 45.44 C ATOM 99 CE LYS A 19 20.358 -10.866 12.565 1.00 23.02 C ATOM 100 NZ LYS A 19 19.386 -11.455 13.518 1.00 22.41 N ATOM 0 H LYS A 19 24.506 -12.422 9.975 1.00 24.14 H new ATOM 0 HA LYS A 19 21.823 -13.197 10.615 1.00 52.41 H new ATOM 0 HB2 LYS A 19 22.738 -11.017 11.233 1.00 72.23 H new ATOM 0 HB3 LYS A 19 23.025 -10.622 9.550 1.00 72.23 H new ATOM 0 HG2 LYS A 19 21.017 -9.484 10.302 1.00 12.04 H new ATOM 0 HG3 LYS A 19 20.576 -10.693 9.113 1.00 12.04 H new ATOM 0 HD2 LYS A 19 18.980 -10.824 10.918 1.00 45.44 H new ATOM 0 HD3 LYS A 19 19.975 -12.265 10.981 1.00 45.44 H new ATOM 0 HE2 LYS A 19 21.356 -11.248 12.779 1.00 23.02 H new ATOM 0 HE3 LYS A 19 20.394 -9.785 12.703 1.00 23.02 H new ATOM 0 HZ1 LYS A 19 19.667 -11.219 14.491 1.00 22.41 H new ATOM 0 HZ2 LYS A 19 18.438 -11.071 13.329 1.00 22.41 H new ATOM 0 HZ3 LYS A 19 19.370 -12.489 13.403 1.00 22.41 H new ATOM 114 N LYS A 20 20.774 -13.678 8.466 1.00 30.44 N ATOM 115 CA LYS A 20 20.152 -14.080 7.237 1.00 40.13 C ATOM 116 C LYS A 20 18.920 -13.237 6.974 1.00 23.11 C ATOM 117 O LYS A 20 18.389 -12.587 7.878 1.00 54.23 O ATOM 118 CB LYS A 20 19.788 -15.566 7.269 1.00 54.23 C ATOM 119 CG LYS A 20 20.969 -16.503 7.542 1.00 1.21 C ATOM 120 CD LYS A 20 22.053 -16.408 6.476 1.00 32.11 C ATOM 121 CE LYS A 20 21.585 -16.961 5.143 1.00 72.34 C ATOM 122 NZ LYS A 20 22.669 -16.952 4.137 1.00 42.44 N ATOM 0 H LYS A 20 20.298 -14.016 9.302 1.00 30.44 H new ATOM 0 HA LYS A 20 20.863 -13.925 6.426 1.00 40.13 H new ATOM 0 HB2 LYS A 20 19.030 -15.725 8.036 1.00 54.23 H new ATOM 0 HB3 LYS A 20 19.338 -15.838 6.314 1.00 54.23 H new ATOM 0 HG2 LYS A 20 21.400 -16.264 8.515 1.00 1.21 H new ATOM 0 HG3 LYS A 20 20.608 -17.530 7.597 1.00 1.21 H new ATOM 0 HD2 LYS A 20 22.351 -15.367 6.353 1.00 32.11 H new ATOM 0 HD3 LYS A 20 22.936 -16.955 6.806 1.00 32.11 H new ATOM 0 HE2 LYS A 20 21.223 -17.980 5.279 1.00 72.34 H new ATOM 0 HE3 LYS A 20 20.745 -16.370 4.778 1.00 72.34 H new ATOM 0 HZ1 LYS A 20 22.312 -17.337 3.239 1.00 42.44 H new ATOM 0 HZ2 LYS A 20 22.998 -15.976 3.989 1.00 42.44 H new ATOM 0 HZ3 LYS A 20 23.460 -17.537 4.474 1.00 42.44 H new ATOM 136 N ARG A 21 18.499 -13.233 5.733 1.00 42.44 N ATOM 137 CA ARG A 21 17.376 -12.446 5.259 1.00 24.10 C ATOM 138 C ARG A 21 16.093 -12.907 5.950 1.00 32.21 C ATOM 139 O ARG A 21 15.246 -12.093 6.323 1.00 11.31 O ATOM 140 CB ARG A 21 17.229 -12.672 3.752 1.00 3.24 C ATOM 141 CG ARG A 21 16.337 -11.681 3.023 1.00 32.21 C ATOM 142 CD ARG A 21 17.013 -10.324 2.968 1.00 15.31 C ATOM 143 NE ARG A 21 16.309 -9.364 2.125 1.00 64.54 N ATOM 144 CZ ARG A 21 16.832 -8.216 1.716 1.00 35.20 C ATOM 145 NH1 ARG A 21 18.077 -7.896 2.054 1.00 3.15 N ATOM 146 NH2 ARG A 21 16.122 -7.398 0.950 1.00 31.31 N ATOM 0 H ARG A 21 18.937 -13.791 5.001 1.00 42.44 H new ATOM 0 HA ARG A 21 17.548 -11.392 5.478 1.00 24.10 H new ATOM 0 HB2 ARG A 21 18.220 -12.642 3.300 1.00 3.24 H new ATOM 0 HB3 ARG A 21 16.835 -13.675 3.590 1.00 3.24 H new ATOM 0 HG2 ARG A 21 16.132 -12.037 2.013 1.00 32.21 H new ATOM 0 HG3 ARG A 21 15.377 -11.599 3.533 1.00 32.21 H new ATOM 0 HD2 ARG A 21 17.090 -9.922 3.978 1.00 15.31 H new ATOM 0 HD3 ARG A 21 18.030 -10.447 2.596 1.00 15.31 H new ATOM 0 HE ARG A 21 15.358 -9.589 1.833 1.00 64.54 H new ATOM 0 HH11 ARG A 21 18.630 -8.533 2.628 1.00 3.15 H new ATOM 0 HH12 ARG A 21 18.480 -7.013 1.740 1.00 3.15 H new ATOM 0 HH21 ARG A 21 15.173 -7.652 0.675 1.00 31.31 H new ATOM 0 HH22 ARG A 21 16.525 -6.515 0.636 1.00 31.31 H new ATOM 160 N PHE A 22 15.986 -14.228 6.100 1.00 33.42 N ATOM 161 CA PHE A 22 14.793 -14.912 6.595 1.00 54.31 C ATOM 162 C PHE A 22 13.705 -14.823 5.548 1.00 14.33 C ATOM 163 O PHE A 22 12.881 -13.901 5.538 1.00 21.23 O ATOM 164 CB PHE A 22 14.319 -14.410 7.972 1.00 32.13 C ATOM 165 CG PHE A 22 13.252 -15.278 8.590 1.00 1.33 C ATOM 166 CD1 PHE A 22 13.586 -16.483 9.188 1.00 30.21 C ATOM 167 CD2 PHE A 22 11.919 -14.900 8.561 1.00 13.14 C ATOM 168 CE1 PHE A 22 12.615 -17.287 9.748 1.00 4.45 C ATOM 169 CE2 PHE A 22 10.942 -15.698 9.119 1.00 61.23 C ATOM 170 CZ PHE A 22 11.288 -16.896 9.714 1.00 50.34 C ATOM 0 H PHE A 22 16.748 -14.868 5.874 1.00 33.42 H new ATOM 0 HA PHE A 22 15.051 -15.958 6.763 1.00 54.31 H new ATOM 0 HB2 PHE A 22 15.174 -14.361 8.647 1.00 32.13 H new ATOM 0 HB3 PHE A 22 13.936 -13.395 7.869 1.00 32.13 H new ATOM 0 HD1 PHE A 22 14.619 -16.796 9.216 1.00 30.21 H new ATOM 0 HD2 PHE A 22 11.641 -13.967 8.094 1.00 13.14 H new ATOM 0 HE1 PHE A 22 12.891 -18.222 10.213 1.00 4.45 H new ATOM 0 HE2 PHE A 22 9.908 -15.387 9.091 1.00 61.23 H new ATOM 0 HZ PHE A 22 10.526 -17.525 10.151 1.00 50.34 H new ATOM 180 N GLU A 23 13.736 -15.767 4.652 1.00 74.24 N ATOM 181 CA GLU A 23 12.933 -15.746 3.461 1.00 22.45 C ATOM 182 C GLU A 23 11.618 -16.484 3.667 1.00 60.23 C ATOM 183 O GLU A 23 11.579 -17.562 4.279 1.00 65.23 O ATOM 184 CB GLU A 23 13.735 -16.375 2.318 1.00 12.25 C ATOM 185 CG GLU A 23 13.047 -16.367 0.972 1.00 63.01 C ATOM 186 CD GLU A 23 13.905 -16.993 -0.098 1.00 32.21 C ATOM 187 OE1 GLU A 23 13.930 -18.237 -0.200 1.00 12.02 O ATOM 188 OE2 GLU A 23 14.572 -16.250 -0.842 1.00 43.02 O ATOM 0 H GLU A 23 14.333 -16.591 4.730 1.00 74.24 H new ATOM 0 HA GLU A 23 12.685 -14.714 3.214 1.00 22.45 H new ATOM 0 HB2 GLU A 23 14.684 -15.846 2.227 1.00 12.25 H new ATOM 0 HB3 GLU A 23 13.969 -17.406 2.583 1.00 12.25 H new ATOM 0 HG2 GLU A 23 12.103 -16.907 1.043 1.00 63.01 H new ATOM 0 HG3 GLU A 23 12.807 -15.341 0.692 1.00 63.01 H new ATOM 195 N VAL A 24 10.552 -15.900 3.154 1.00 13.53 N ATOM 196 CA VAL A 24 9.244 -16.506 3.181 1.00 54.54 C ATOM 197 C VAL A 24 9.132 -17.443 1.991 1.00 35.32 C ATOM 198 O VAL A 24 9.524 -17.089 0.880 1.00 3.31 O ATOM 199 CB VAL A 24 8.122 -15.433 3.113 1.00 43.51 C ATOM 200 CG1 VAL A 24 6.744 -16.081 3.026 1.00 3.00 C ATOM 201 CG2 VAL A 24 8.194 -14.512 4.319 1.00 24.52 C ATOM 0 H VAL A 24 10.575 -14.985 2.704 1.00 13.53 H new ATOM 0 HA VAL A 24 9.121 -17.052 4.116 1.00 54.54 H new ATOM 0 HB VAL A 24 8.277 -14.844 2.209 1.00 43.51 H new ATOM 0 HG11 VAL A 24 5.979 -15.305 2.980 1.00 3.00 H new ATOM 0 HG12 VAL A 24 6.689 -16.699 2.130 1.00 3.00 H new ATOM 0 HG13 VAL A 24 6.578 -16.702 3.906 1.00 3.00 H new ATOM 0 HG21 VAL A 24 7.401 -13.767 4.255 1.00 24.52 H new ATOM 0 HG22 VAL A 24 8.070 -15.096 5.231 1.00 24.52 H new ATOM 0 HG23 VAL A 24 9.162 -14.011 4.337 1.00 24.52 H new ATOM 211 N LYS A 25 8.644 -18.643 2.227 1.00 11.35 N ATOM 212 CA LYS A 25 8.537 -19.632 1.178 1.00 62.31 C ATOM 213 C LYS A 25 7.493 -19.179 0.160 1.00 30.14 C ATOM 214 O LYS A 25 6.360 -18.864 0.523 1.00 70.54 O ATOM 215 CB LYS A 25 8.167 -20.992 1.781 1.00 72.35 C ATOM 216 CG LYS A 25 8.253 -22.163 0.812 1.00 4.03 C ATOM 217 CD LYS A 25 9.680 -22.368 0.314 1.00 31.03 C ATOM 218 CE LYS A 25 10.632 -22.724 1.449 1.00 15.30 C ATOM 219 NZ LYS A 25 12.029 -22.874 0.976 1.00 21.01 N ATOM 0 H LYS A 25 8.314 -18.957 3.140 1.00 11.35 H new ATOM 0 HA LYS A 25 9.495 -19.737 0.669 1.00 62.31 H new ATOM 0 HB2 LYS A 25 8.825 -21.190 2.627 1.00 72.35 H new ATOM 0 HB3 LYS A 25 7.151 -20.936 2.173 1.00 72.35 H new ATOM 0 HG2 LYS A 25 7.903 -23.071 1.304 1.00 4.03 H new ATOM 0 HG3 LYS A 25 7.592 -21.985 -0.036 1.00 4.03 H new ATOM 0 HD2 LYS A 25 9.693 -23.161 -0.433 1.00 31.03 H new ATOM 0 HD3 LYS A 25 10.026 -21.460 -0.179 1.00 31.03 H new ATOM 0 HE2 LYS A 25 10.590 -21.949 2.214 1.00 15.30 H new ATOM 0 HE3 LYS A 25 10.306 -23.653 1.918 1.00 15.30 H new ATOM 0 HZ1 LYS A 25 12.643 -23.116 1.779 1.00 21.01 H new ATOM 0 HZ2 LYS A 25 12.075 -23.631 0.264 1.00 21.01 H new ATOM 0 HZ3 LYS A 25 12.350 -21.980 0.552 1.00 21.01 H new ATOM 233 N LYS A 26 7.876 -19.152 -1.100 1.00 62.14 N ATOM 234 CA LYS A 26 7.025 -18.617 -2.155 1.00 4.11 C ATOM 235 C LYS A 26 5.962 -19.624 -2.567 1.00 14.20 C ATOM 236 O LYS A 26 6.194 -20.837 -2.522 1.00 71.11 O ATOM 237 CB LYS A 26 7.854 -18.196 -3.392 1.00 31.32 C ATOM 238 CG LYS A 26 8.866 -17.067 -3.154 1.00 74.20 C ATOM 239 CD LYS A 26 10.098 -17.555 -2.399 1.00 32.34 C ATOM 240 CE LYS A 26 11.091 -16.437 -2.142 1.00 32.53 C ATOM 241 NZ LYS A 26 11.693 -15.914 -3.392 1.00 22.11 N ATOM 0 H LYS A 26 8.779 -19.497 -1.425 1.00 62.14 H new ATOM 0 HA LYS A 26 6.533 -17.732 -1.750 1.00 4.11 H new ATOM 0 HB2 LYS A 26 8.390 -19.069 -3.763 1.00 31.32 H new ATOM 0 HB3 LYS A 26 7.167 -17.885 -4.180 1.00 31.32 H new ATOM 0 HG2 LYS A 26 9.171 -16.645 -4.112 1.00 74.20 H new ATOM 0 HG3 LYS A 26 8.389 -16.265 -2.590 1.00 74.20 H new ATOM 0 HD2 LYS A 26 9.791 -17.992 -1.449 1.00 32.34 H new ATOM 0 HD3 LYS A 26 10.583 -18.346 -2.971 1.00 32.34 H new ATOM 0 HE2 LYS A 26 10.590 -15.624 -1.616 1.00 32.53 H new ATOM 0 HE3 LYS A 26 11.882 -16.801 -1.486 1.00 32.53 H new ATOM 0 HZ1 LYS A 26 12.448 -15.238 -3.157 1.00 22.11 H new ATOM 0 HZ2 LYS A 26 12.092 -16.702 -3.941 1.00 22.11 H new ATOM 0 HZ3 LYS A 26 10.962 -15.435 -3.955 1.00 22.11 H new ATOM 255 N SER A 27 4.809 -19.125 -2.935 1.00 13.20 N ATOM 256 CA SER A 27 3.726 -19.955 -3.413 1.00 64.22 C ATOM 257 C SER A 27 3.007 -19.249 -4.557 1.00 14.13 C ATOM 258 O SER A 27 3.066 -18.021 -4.662 1.00 20.41 O ATOM 259 CB SER A 27 2.753 -20.255 -2.266 1.00 62.01 C ATOM 260 OG SER A 27 2.337 -19.061 -1.614 1.00 3.30 O ATOM 0 H SER A 27 4.592 -18.129 -2.912 1.00 13.20 H new ATOM 0 HA SER A 27 4.127 -20.899 -3.781 1.00 64.22 H new ATOM 0 HB2 SER A 27 1.882 -20.782 -2.654 1.00 62.01 H new ATOM 0 HB3 SER A 27 3.231 -20.918 -1.545 1.00 62.01 H new ATOM 0 HG SER A 27 1.716 -19.283 -0.889 1.00 3.30 H new ATOM 266 N ASN A 28 2.364 -20.016 -5.427 1.00 1.21 N ATOM 267 CA ASN A 28 1.630 -19.441 -6.553 1.00 64.12 C ATOM 268 C ASN A 28 0.439 -18.633 -6.059 1.00 11.00 C ATOM 269 O ASN A 28 0.146 -17.547 -6.563 1.00 61.52 O ATOM 270 CB ASN A 28 1.166 -20.529 -7.529 1.00 51.30 C ATOM 271 CG ASN A 28 0.383 -19.959 -8.706 1.00 62.01 C ATOM 272 OD1 ASN A 28 -0.844 -19.844 -8.662 1.00 1.51 O ATOM 273 ND2 ASN A 28 1.086 -19.603 -9.763 1.00 40.45 N ATOM 0 H ASN A 28 2.334 -21.034 -5.378 1.00 1.21 H new ATOM 0 HA ASN A 28 2.309 -18.776 -7.086 1.00 64.12 H new ATOM 0 HB2 ASN A 28 2.034 -21.072 -7.903 1.00 51.30 H new ATOM 0 HB3 ASN A 28 0.544 -21.249 -6.997 1.00 51.30 H new ATOM 0 HD21 ASN A 28 0.616 -19.217 -10.582 1.00 40.45 H new ATOM 0 HD22 ASN A 28 2.100 -19.713 -9.762 1.00 40.45 H new ATOM 280 N ALA A 29 -0.237 -19.165 -5.064 1.00 33.24 N ATOM 281 CA ALA A 29 -1.375 -18.491 -4.482 1.00 62.25 C ATOM 282 C ALA A 29 -1.002 -17.895 -3.138 1.00 4.03 C ATOM 283 O ALA A 29 -0.918 -18.607 -2.135 1.00 42.21 O ATOM 284 CB ALA A 29 -2.551 -19.446 -4.343 1.00 64.43 C ATOM 0 H ALA A 29 -0.016 -20.066 -4.640 1.00 33.24 H new ATOM 0 HA ALA A 29 -1.676 -17.681 -5.146 1.00 62.25 H new ATOM 0 HB1 ALA A 29 -3.398 -18.919 -3.903 1.00 64.43 H new ATOM 0 HB2 ALA A 29 -2.831 -19.824 -5.326 1.00 64.43 H new ATOM 0 HB3 ALA A 29 -2.269 -20.280 -3.700 1.00 64.43 H new ATOM 290 N SER A 30 -0.743 -16.612 -3.123 1.00 14.22 N ATOM 291 CA SER A 30 -0.393 -15.923 -1.902 1.00 22.41 C ATOM 292 C SER A 30 -1.371 -14.779 -1.665 1.00 40.32 C ATOM 293 O SER A 30 -1.137 -13.641 -2.088 1.00 62.21 O ATOM 294 CB SER A 30 1.039 -15.397 -1.984 1.00 44.41 C ATOM 295 OG SER A 30 1.934 -16.419 -2.411 1.00 51.23 O ATOM 0 H SER A 30 -0.768 -16.016 -3.951 1.00 14.22 H new ATOM 0 HA SER A 30 -0.453 -16.619 -1.065 1.00 22.41 H new ATOM 0 HB2 SER A 30 1.083 -14.557 -2.678 1.00 44.41 H new ATOM 0 HB3 SER A 30 1.349 -15.021 -1.009 1.00 44.41 H new ATOM 0 HG SER A 30 1.778 -17.231 -1.885 1.00 51.23 H new ATOM 301 N ALA A 31 -2.481 -15.094 -1.021 1.00 52.51 N ATOM 302 CA ALA A 31 -3.533 -14.126 -0.791 1.00 20.24 C ATOM 303 C ALA A 31 -3.304 -13.361 0.501 1.00 55.23 C ATOM 304 O ALA A 31 -3.703 -12.202 0.628 1.00 52.42 O ATOM 305 CB ALA A 31 -4.894 -14.808 -0.783 1.00 2.12 C ATOM 0 H ALA A 31 -2.676 -16.022 -0.646 1.00 52.51 H new ATOM 0 HA ALA A 31 -3.513 -13.406 -1.609 1.00 20.24 H new ATOM 0 HB1 ALA A 31 -5.672 -14.065 -0.609 1.00 2.12 H new ATOM 0 HB2 ALA A 31 -5.064 -15.293 -1.744 1.00 2.12 H new ATOM 0 HB3 ALA A 31 -4.922 -15.555 0.010 1.00 2.12 H new ATOM 311 N GLN A 32 -2.652 -14.006 1.457 1.00 53.31 N ATOM 312 CA GLN A 32 -2.391 -13.376 2.740 1.00 2.30 C ATOM 313 C GLN A 32 -1.132 -12.533 2.658 1.00 74.30 C ATOM 314 O GLN A 32 -0.022 -13.067 2.554 1.00 65.43 O ATOM 315 CB GLN A 32 -2.243 -14.415 3.868 1.00 63.52 C ATOM 316 CG GLN A 32 -3.509 -15.182 4.258 1.00 51.11 C ATOM 317 CD GLN A 32 -3.908 -16.259 3.267 1.00 54.34 C ATOM 318 OE1 GLN A 32 -3.427 -17.393 3.335 1.00 75.11 O ATOM 319 NE2 GLN A 32 -4.819 -15.942 2.383 1.00 50.42 N ATOM 0 H GLN A 32 -2.297 -14.958 1.369 1.00 53.31 H new ATOM 0 HA GLN A 32 -3.246 -12.743 2.975 1.00 2.30 H new ATOM 0 HB2 GLN A 32 -1.484 -15.138 3.569 1.00 63.52 H new ATOM 0 HB3 GLN A 32 -1.866 -13.905 4.755 1.00 63.52 H new ATOM 0 HG2 GLN A 32 -3.357 -15.640 5.235 1.00 51.11 H new ATOM 0 HG3 GLN A 32 -4.332 -14.475 4.362 1.00 51.11 H new ATOM 0 HE21 GLN A 32 -5.195 -14.994 2.355 1.00 50.42 H new ATOM 0 HE22 GLN A 32 -5.153 -16.643 1.722 1.00 50.42 H new ATOM 328 N SER A 33 -1.296 -11.233 2.714 1.00 0.32 N ATOM 329 CA SER A 33 -0.186 -10.326 2.613 1.00 23.21 C ATOM 330 C SER A 33 0.414 -10.058 3.991 1.00 43.44 C ATOM 331 O SER A 33 -0.279 -9.611 4.916 1.00 44.03 O ATOM 332 CB SER A 33 -0.648 -9.023 1.965 1.00 4.33 C ATOM 333 OG SER A 33 -1.362 -9.290 0.765 1.00 3.44 O ATOM 0 H SER A 33 -2.202 -10.778 2.831 1.00 0.32 H new ATOM 0 HA SER A 33 0.587 -10.777 1.991 1.00 23.21 H new ATOM 0 HB2 SER A 33 -1.283 -8.471 2.658 1.00 4.33 H new ATOM 0 HB3 SER A 33 0.214 -8.391 1.750 1.00 4.33 H new ATOM 0 HG SER A 33 -1.653 -8.445 0.363 1.00 3.44 H new ATOM 339 N ALA A 34 1.688 -10.338 4.131 1.00 20.24 N ATOM 340 CA ALA A 34 2.383 -10.136 5.390 1.00 53.12 C ATOM 341 C ALA A 34 3.462 -9.086 5.223 1.00 21.01 C ATOM 342 O ALA A 34 3.386 -7.995 5.794 1.00 14.13 O ATOM 343 CB ALA A 34 2.977 -11.447 5.892 1.00 74.40 C ATOM 0 H ALA A 34 2.273 -10.710 3.383 1.00 20.24 H new ATOM 0 HA ALA A 34 1.668 -9.785 6.134 1.00 53.12 H new ATOM 0 HB1 ALA A 34 3.493 -11.274 6.836 1.00 74.40 H new ATOM 0 HB2 ALA A 34 2.179 -12.174 6.042 1.00 74.40 H new ATOM 0 HB3 ALA A 34 3.684 -11.831 5.157 1.00 74.40 H new ATOM 349 N TRP A 35 4.448 -9.412 4.418 1.00 12.32 N ATOM 350 CA TRP A 35 5.542 -8.515 4.124 1.00 53.44 C ATOM 351 C TRP A 35 5.782 -8.578 2.622 1.00 73.11 C ATOM 352 O TRP A 35 6.910 -8.564 2.137 1.00 72.25 O ATOM 353 CB TRP A 35 6.790 -8.962 4.923 1.00 11.14 C ATOM 354 CG TRP A 35 7.952 -8.003 4.862 1.00 44.34 C ATOM 355 CD1 TRP A 35 9.152 -8.213 4.248 1.00 50.34 C ATOM 356 CD2 TRP A 35 8.014 -6.687 5.426 1.00 71.54 C ATOM 357 NE1 TRP A 35 9.958 -7.117 4.404 1.00 24.12 N ATOM 358 CE2 TRP A 35 9.285 -6.163 5.119 1.00 71.23 C ATOM 359 CE3 TRP A 35 7.121 -5.903 6.163 1.00 45.10 C ATOM 360 CZ2 TRP A 35 9.685 -4.893 5.522 1.00 23.45 C ATOM 361 CZ3 TRP A 35 7.518 -4.643 6.559 1.00 12.02 C ATOM 362 CH2 TRP A 35 8.790 -4.148 6.239 1.00 63.21 C ATOM 0 H TRP A 35 4.513 -10.314 3.946 1.00 12.32 H new ATOM 0 HA TRP A 35 5.319 -7.488 4.412 1.00 53.44 H new ATOM 0 HB2 TRP A 35 6.506 -9.102 5.966 1.00 11.14 H new ATOM 0 HB3 TRP A 35 7.117 -9.932 4.548 1.00 11.14 H new ATOM 0 HD1 TRP A 35 9.426 -9.112 3.717 1.00 50.34 H new ATOM 0 HE1 TRP A 35 10.908 -7.026 4.045 1.00 24.12 H new ATOM 0 HE3 TRP A 35 6.140 -6.277 6.417 1.00 45.10 H new ATOM 0 HZ2 TRP A 35 10.665 -4.510 5.278 1.00 23.45 H new ATOM 0 HZ3 TRP A 35 6.836 -4.026 7.126 1.00 12.02 H new ATOM 0 HH2 TRP A 35 9.069 -3.157 6.566 1.00 63.21 H new ATOM 373 N ASP A 36 4.686 -8.664 1.896 1.00 61.24 N ATOM 374 CA ASP A 36 4.710 -8.838 0.458 1.00 5.51 C ATOM 375 C ASP A 36 5.304 -7.624 -0.229 1.00 61.13 C ATOM 376 O ASP A 36 4.949 -6.485 0.076 1.00 52.31 O ATOM 377 CB ASP A 36 3.295 -9.101 -0.077 1.00 41.30 C ATOM 378 CG ASP A 36 2.716 -10.423 0.386 1.00 70.41 C ATOM 379 OD1 ASP A 36 2.711 -10.686 1.612 1.00 3.45 O ATOM 380 OD2 ASP A 36 2.240 -11.207 -0.469 1.00 63.31 O ATOM 0 H ASP A 36 3.747 -8.615 2.290 1.00 61.24 H new ATOM 0 HA ASP A 36 5.339 -9.701 0.238 1.00 5.51 H new ATOM 0 HB2 ASP A 36 2.637 -8.292 0.242 1.00 41.30 H new ATOM 0 HB3 ASP A 36 3.317 -9.083 -1.167 1.00 41.30 H new ATOM 385 N ILE A 37 6.206 -7.880 -1.151 1.00 33.31 N ATOM 386 CA ILE A 37 6.852 -6.824 -1.912 1.00 72.22 C ATOM 387 C ILE A 37 6.213 -6.668 -3.284 1.00 10.12 C ATOM 388 O ILE A 37 6.650 -5.846 -4.097 1.00 54.12 O ATOM 389 CB ILE A 37 8.372 -7.055 -2.060 1.00 15.43 C ATOM 390 CG1 ILE A 37 8.663 -8.384 -2.769 1.00 63.23 C ATOM 391 CG2 ILE A 37 9.055 -6.999 -0.697 1.00 74.54 C ATOM 392 CD1 ILE A 37 10.124 -8.601 -3.095 1.00 44.42 C ATOM 0 H ILE A 37 6.514 -8.821 -1.396 1.00 33.31 H new ATOM 0 HA ILE A 37 6.710 -5.902 -1.348 1.00 72.22 H new ATOM 0 HB ILE A 37 8.779 -6.256 -2.679 1.00 15.43 H new ATOM 0 HG12 ILE A 37 8.316 -9.203 -2.139 1.00 63.23 H new ATOM 0 HG13 ILE A 37 8.085 -8.425 -3.692 1.00 63.23 H new ATOM 0 HG21 ILE A 37 10.126 -7.164 -0.819 1.00 74.54 H new ATOM 0 HG22 ILE A 37 8.888 -6.021 -0.246 1.00 74.54 H new ATOM 0 HG23 ILE A 37 8.641 -7.772 -0.050 1.00 74.54 H new ATOM 0 HD11 ILE A 37 10.246 -9.562 -3.595 1.00 44.42 H new ATOM 0 HD12 ILE A 37 10.473 -7.804 -3.751 1.00 44.42 H new ATOM 0 HD13 ILE A 37 10.707 -8.594 -2.174 1.00 44.42 H new ATOM 404 N VAL A 38 5.192 -7.472 -3.537 1.00 0.15 N ATOM 405 CA VAL A 38 4.442 -7.398 -4.780 1.00 1.25 C ATOM 406 C VAL A 38 3.622 -6.117 -4.770 1.00 63.24 C ATOM 407 O VAL A 38 2.947 -5.823 -3.798 1.00 13.31 O ATOM 408 CB VAL A 38 3.497 -8.620 -4.934 1.00 21.34 C ATOM 409 CG1 VAL A 38 2.678 -8.529 -6.215 1.00 54.10 C ATOM 410 CG2 VAL A 38 4.290 -9.919 -4.894 1.00 24.45 C ATOM 0 H VAL A 38 4.862 -8.189 -2.891 1.00 0.15 H new ATOM 0 HA VAL A 38 5.138 -7.403 -5.619 1.00 1.25 H new ATOM 0 HB VAL A 38 2.802 -8.613 -4.094 1.00 21.34 H new ATOM 0 HG11 VAL A 38 2.027 -9.399 -6.293 1.00 54.10 H new ATOM 0 HG12 VAL A 38 2.072 -7.623 -6.196 1.00 54.10 H new ATOM 0 HG13 VAL A 38 3.348 -8.499 -7.074 1.00 54.10 H new ATOM 0 HG21 VAL A 38 3.610 -10.764 -5.003 1.00 24.45 H new ATOM 0 HG22 VAL A 38 5.014 -9.928 -5.708 1.00 24.45 H new ATOM 0 HG23 VAL A 38 4.814 -9.996 -3.941 1.00 24.45 H new ATOM 420 N VAL A 39 3.680 -5.365 -5.846 1.00 34.25 N ATOM 421 CA VAL A 39 3.063 -4.049 -5.873 1.00 61.52 C ATOM 422 C VAL A 39 1.659 -4.062 -6.474 1.00 63.20 C ATOM 423 O VAL A 39 1.182 -3.067 -7.017 1.00 71.41 O ATOM 424 CB VAL A 39 3.961 -3.006 -6.564 1.00 14.11 C ATOM 425 CG1 VAL A 39 5.238 -2.819 -5.768 1.00 51.01 C ATOM 426 CG2 VAL A 39 4.278 -3.403 -7.999 1.00 45.41 C ATOM 0 H VAL A 39 4.145 -5.636 -6.712 1.00 34.25 H new ATOM 0 HA VAL A 39 2.951 -3.750 -4.831 1.00 61.52 H new ATOM 0 HB VAL A 39 3.419 -2.061 -6.600 1.00 14.11 H new ATOM 0 HG11 VAL A 39 5.869 -2.080 -6.261 1.00 51.01 H new ATOM 0 HG12 VAL A 39 4.993 -2.474 -4.763 1.00 51.01 H new ATOM 0 HG13 VAL A 39 5.771 -3.768 -5.706 1.00 51.01 H new ATOM 0 HG21 VAL A 39 4.913 -2.644 -8.455 1.00 45.41 H new ATOM 0 HG22 VAL A 39 4.797 -4.362 -8.005 1.00 45.41 H new ATOM 0 HG23 VAL A 39 3.351 -3.488 -8.566 1.00 45.41 H new ATOM 436 N ASP A 40 1.004 -5.200 -6.369 1.00 31.41 N ATOM 437 CA ASP A 40 -0.422 -5.322 -6.702 1.00 41.41 C ATOM 438 C ASP A 40 -1.256 -4.807 -5.553 1.00 22.55 C ATOM 439 O ASP A 40 -2.469 -4.670 -5.644 1.00 24.34 O ATOM 440 CB ASP A 40 -0.766 -6.759 -6.998 1.00 2.10 C ATOM 441 CG ASP A 40 -2.256 -7.037 -7.180 1.00 62.15 C ATOM 442 OD1 ASP A 40 -2.841 -6.652 -8.214 1.00 1.31 O ATOM 443 OD2 ASP A 40 -2.855 -7.662 -6.281 1.00 64.24 O ATOM 0 H ASP A 40 1.433 -6.070 -6.053 1.00 31.41 H new ATOM 0 HA ASP A 40 -0.635 -4.727 -7.590 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.241 -7.065 -7.903 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -0.391 -7.382 -6.186 1.00 2.10 H new ATOM 448 N ASN A 41 -0.608 -4.548 -4.461 1.00 14.35 N ATOM 449 CA ASN A 41 -1.234 -3.878 -3.365 1.00 54.41 C ATOM 450 C ASN A 41 -0.351 -2.748 -2.903 1.00 51.12 C ATOM 451 O ASN A 41 0.871 -2.857 -2.912 1.00 1.33 O ATOM 452 CB ASN A 41 -1.589 -4.832 -2.195 1.00 50.22 C ATOM 453 CG ASN A 41 -0.392 -5.513 -1.551 1.00 52.54 C ATOM 454 OD1 ASN A 41 0.603 -5.795 -2.197 1.00 54.11 O ATOM 455 ND2 ASN A 41 -0.491 -5.789 -0.265 1.00 41.41 N ATOM 0 H ASN A 41 0.369 -4.795 -4.304 1.00 14.35 H new ATOM 0 HA ASN A 41 -2.185 -3.478 -3.717 1.00 54.41 H new ATOM 0 HB2 ASN A 41 -2.124 -4.267 -1.432 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -2.273 -5.598 -2.562 1.00 50.22 H new ATOM 0 HD21 ASN A 41 0.279 -6.252 0.218 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -1.338 -5.540 0.246 1.00 41.41 H new ATOM 462 N CYS A 42 -0.973 -1.652 -2.552 1.00 52.44 N ATOM 463 CA CYS A 42 -0.269 -0.524 -2.012 1.00 2.41 C ATOM 464 C CYS A 42 0.196 -0.931 -0.650 1.00 44.25 C ATOM 465 O CYS A 42 -0.612 -1.199 0.198 1.00 42.20 O ATOM 466 CB CYS A 42 -1.249 0.644 -1.869 1.00 11.05 C ATOM 467 SG CYS A 42 -0.510 2.239 -1.378 1.00 22.02 S ATOM 0 H CYS A 42 -1.981 -1.519 -2.633 1.00 52.44 H new ATOM 0 HA CYS A 42 0.563 -0.224 -2.649 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.765 0.780 -2.820 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -2.005 0.372 -1.132 1.00 11.05 H new ATOM 472 N ALA A 43 1.478 -0.969 -0.429 1.00 60.41 N ATOM 473 CA ALA A 43 1.984 -1.475 0.831 1.00 1.32 C ATOM 474 C ALA A 43 1.789 -0.450 1.922 1.00 33.15 C ATOM 475 O ALA A 43 1.811 -0.769 3.103 1.00 43.30 O ATOM 476 CB ALA A 43 3.453 -1.856 0.709 1.00 4.13 C ATOM 0 H ALA A 43 2.191 -0.662 -1.090 1.00 60.41 H new ATOM 0 HA ALA A 43 1.423 -2.372 1.093 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.812 -2.233 1.667 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.566 -2.629 -0.051 1.00 4.13 H new ATOM 0 HB3 ALA A 43 4.034 -0.979 0.424 1.00 4.13 H new ATOM 482 N ILE A 44 1.590 0.784 1.510 1.00 14.34 N ATOM 483 CA ILE A 44 1.530 1.898 2.425 1.00 24.42 C ATOM 484 C ILE A 44 0.239 1.859 3.256 1.00 12.21 C ATOM 485 O ILE A 44 0.257 2.058 4.476 1.00 21.31 O ATOM 486 CB ILE A 44 1.671 3.224 1.663 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.964 3.170 0.843 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.712 4.398 2.635 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.223 4.390 -0.011 1.00 21.02 C ATOM 0 H ILE A 44 1.466 1.041 0.531 1.00 14.34 H new ATOM 0 HA ILE A 44 2.365 1.820 3.121 1.00 24.42 H new ATOM 0 HB ILE A 44 0.814 3.366 1.005 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.804 3.035 1.524 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.932 2.292 0.198 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.812 5.329 2.077 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.791 4.421 3.217 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.563 4.284 3.307 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.159 4.262 -0.555 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.406 4.517 -0.721 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.291 5.272 0.626 1.00 21.02 H new ATOM 501 N CYS A 45 -0.866 1.578 2.585 1.00 70.12 N ATOM 502 CA CYS A 45 -2.158 1.428 3.243 1.00 30.14 C ATOM 503 C CYS A 45 -2.507 -0.044 3.340 1.00 22.52 C ATOM 504 O CYS A 45 -3.345 -0.451 4.142 1.00 3.22 O ATOM 505 CB CYS A 45 -3.242 2.158 2.442 1.00 73.01 C ATOM 506 SG CYS A 45 -3.365 1.612 0.713 1.00 23.10 S ATOM 0 H CYS A 45 -0.895 1.448 1.574 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.102 1.859 4.243 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.205 2.008 2.930 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -3.037 3.228 2.462 1.00 73.01 H new ATOM 511 N ARG A 46 -1.836 -0.826 2.512 1.00 13.40 N ATOM 512 CA ARG A 46 -2.050 -2.252 2.391 1.00 52.45 C ATOM 513 C ARG A 46 -3.409 -2.607 1.820 1.00 72.44 C ATOM 514 O ARG A 46 -4.091 -3.511 2.308 1.00 12.01 O ATOM 515 CB ARG A 46 -1.685 -3.017 3.661 1.00 45.02 C ATOM 516 CG ARG A 46 -0.179 -3.142 3.854 1.00 13.12 C ATOM 517 CD ARG A 46 0.178 -3.841 5.150 1.00 1.12 C ATOM 518 NE ARG A 46 -0.138 -3.028 6.321 1.00 52.34 N ATOM 519 CZ ARG A 46 -0.064 -3.454 7.582 1.00 33.12 C ATOM 520 NH1 ARG A 46 0.271 -4.713 7.840 1.00 34.25 N ATOM 521 NH2 ARG A 46 -0.327 -2.623 8.581 1.00 55.54 N ATOM 0 H ARG A 46 -1.108 -0.474 1.890 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.341 -2.601 1.641 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.118 -2.510 4.524 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.127 -4.013 3.621 1.00 45.02 H new ATOM 0 HG2 ARG A 46 0.248 -3.694 3.017 1.00 13.12 H new ATOM 0 HG3 ARG A 46 0.270 -2.149 3.844 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -0.360 -4.787 5.211 1.00 1.12 H new ATOM 0 HD3 ARG A 46 1.242 -4.079 5.151 1.00 1.12 H new ATOM 0 HE ARG A 46 -0.437 -2.066 6.163 1.00 52.34 H new ATOM 0 HH11 ARG A 46 0.472 -5.355 7.073 1.00 34.25 H new ATOM 0 HH12 ARG A 46 0.327 -5.038 8.805 1.00 34.25 H new ATOM 0 HH21 ARG A 46 -0.586 -1.656 8.385 1.00 55.54 H new ATOM 0 HH22 ARG A 46 -0.270 -2.951 9.545 1.00 55.54 H new ATOM 535 N ASN A 47 -3.784 -1.900 0.752 1.00 74.20 N ATOM 536 CA ASN A 47 -4.988 -2.248 -0.008 1.00 34.42 C ATOM 537 C ASN A 47 -4.603 -2.437 -1.466 1.00 62.31 C ATOM 538 O ASN A 47 -3.516 -2.033 -1.867 1.00 13.21 O ATOM 539 CB ASN A 47 -6.098 -1.190 0.118 1.00 12.30 C ATOM 540 CG ASN A 47 -7.453 -1.731 -0.347 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.744 -2.916 -0.184 1.00 43.04 O ATOM 542 ND2 ASN A 47 -8.268 -0.899 -0.944 1.00 42.32 N ATOM 0 H ASN A 47 -3.277 -1.090 0.396 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.395 -3.171 0.406 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -6.173 -0.864 1.155 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -5.834 -0.313 -0.474 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -9.170 -1.227 -1.288 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -8.001 0.078 -1.065 1.00 42.32 H new ATOM 549 N HIS A 48 -5.486 -3.025 -2.249 1.00 64.12 N ATOM 550 CA HIS A 48 -5.187 -3.410 -3.634 1.00 2.44 C ATOM 551 C HIS A 48 -4.746 -2.204 -4.496 1.00 51.34 C ATOM 552 O HIS A 48 -5.169 -1.060 -4.271 1.00 61.04 O ATOM 553 CB HIS A 48 -6.399 -4.118 -4.264 1.00 52.32 C ATOM 554 CG HIS A 48 -6.055 -5.091 -5.361 1.00 21.20 C ATOM 555 ND1 HIS A 48 -6.407 -6.428 -5.330 1.00 25.31 N ATOM 556 CD2 HIS A 48 -5.394 -4.915 -6.521 1.00 53.42 C ATOM 557 CE1 HIS A 48 -5.965 -7.016 -6.428 1.00 63.34 C ATOM 558 NE2 HIS A 48 -5.350 -6.119 -7.162 1.00 62.02 N ATOM 0 H HIS A 48 -6.435 -3.254 -1.952 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.346 -4.103 -3.606 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.940 -4.649 -3.481 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -7.076 -3.364 -4.664 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -4.974 -3.987 -6.880 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -6.089 -8.059 -6.679 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -4.910 -6.293 -8.066 1.00 62.02 H new ATOM 566 N ILE A 49 -3.877 -2.491 -5.465 1.00 10.24 N ATOM 567 CA ILE A 49 -3.281 -1.505 -6.352 1.00 25.23 C ATOM 568 C ILE A 49 -4.335 -0.695 -7.100 1.00 34.44 C ATOM 569 O ILE A 49 -5.396 -1.218 -7.459 1.00 43.34 O ATOM 570 CB ILE A 49 -2.307 -2.154 -7.401 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.484 -1.080 -8.104 1.00 23.43 C ATOM 572 CG2 ILE A 49 -3.041 -3.021 -8.416 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.515 -0.396 -7.174 1.00 3.12 C ATOM 0 H ILE A 49 -3.563 -3.442 -5.656 1.00 10.24 H new ATOM 0 HA ILE A 49 -2.710 -0.841 -5.703 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.634 -2.811 -6.850 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.934 -1.531 -8.930 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -2.155 -0.337 -8.536 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.324 -3.446 -9.118 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.562 -3.826 -7.898 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.763 -2.412 -8.960 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.046 0.359 -7.724 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -1.065 0.080 -6.362 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.175 -1.132 -6.762 1.00 3.12 H new ATOM 585 N MET A 50 -4.023 0.596 -7.313 1.00 12.21 N ATOM 586 CA MET A 50 -4.835 1.539 -8.117 1.00 30.14 C ATOM 587 C MET A 50 -6.334 1.461 -7.843 1.00 55.22 C ATOM 588 O MET A 50 -7.156 1.596 -8.747 1.00 11.43 O ATOM 589 CB MET A 50 -4.515 1.446 -9.630 1.00 31.23 C ATOM 590 CG MET A 50 -4.574 0.051 -10.234 1.00 72.42 C ATOM 591 SD MET A 50 -4.073 0.017 -11.957 1.00 70.45 S ATOM 592 CE MET A 50 -4.149 -1.742 -12.278 1.00 23.31 C ATOM 0 H MET A 50 -3.183 1.026 -6.925 1.00 12.21 H new ATOM 0 HA MET A 50 -4.533 2.530 -7.780 1.00 30.14 H new ATOM 0 HB2 MET A 50 -5.214 2.085 -10.170 1.00 31.23 H new ATOM 0 HB3 MET A 50 -3.517 1.852 -9.797 1.00 31.23 H new ATOM 0 HG2 MET A 50 -3.931 -0.616 -9.660 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.590 -0.334 -10.148 1.00 72.42 H new ATOM 0 HE1 MET A 50 -3.865 -1.936 -13.312 1.00 23.31 H new ATOM 0 HE2 MET A 50 -3.464 -2.264 -11.610 1.00 23.31 H new ATOM 0 HE3 MET A 50 -5.165 -2.099 -12.108 1.00 23.31 H new ATOM 602 N ASP A 51 -6.669 1.262 -6.590 1.00 40.33 N ATOM 603 CA ASP A 51 -8.052 1.235 -6.139 1.00 33.54 C ATOM 604 C ASP A 51 -8.207 2.324 -5.071 1.00 40.42 C ATOM 605 O ASP A 51 -7.288 3.140 -4.874 1.00 74.54 O ATOM 606 CB ASP A 51 -8.348 -0.164 -5.539 1.00 13.51 C ATOM 607 CG ASP A 51 -9.814 -0.448 -5.240 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.674 0.408 -5.524 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.115 -1.539 -4.730 1.00 72.30 O ATOM 0 H ASP A 51 -5.989 1.113 -5.845 1.00 40.33 H new ATOM 0 HA ASP A 51 -8.749 1.418 -6.957 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -7.982 -0.923 -6.231 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.778 -0.273 -4.616 1.00 13.51 H new ATOM 614 N LEU A 52 -9.332 2.354 -4.417 1.00 54.23 N ATOM 615 CA LEU A 52 -9.562 3.184 -3.252 1.00 61.34 C ATOM 616 C LEU A 52 -8.683 2.691 -2.109 1.00 5.14 C ATOM 617 O LEU A 52 -8.392 1.507 -2.021 1.00 1.31 O ATOM 618 CB LEU A 52 -11.036 3.071 -2.854 1.00 64.13 C ATOM 619 CG LEU A 52 -12.028 3.747 -3.799 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.445 3.288 -3.502 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.933 5.252 -3.619 1.00 2.24 C ATOM 0 H LEU A 52 -10.141 1.790 -4.680 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.319 4.223 -3.473 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.294 2.015 -2.780 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.159 3.499 -1.859 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.784 3.476 -4.826 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.138 3.780 -4.185 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.512 2.208 -3.633 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.703 3.546 -2.475 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.638 5.744 -4.290 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.172 5.511 -2.588 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.921 5.583 -3.850 1.00 2.24 H new ATOM 633 N CYS A 53 -8.218 3.592 -1.270 1.00 61.32 N ATOM 634 CA CYS A 53 -7.419 3.195 -0.122 1.00 63.12 C ATOM 635 C CYS A 53 -8.327 2.654 0.980 1.00 44.33 C ATOM 636 O CYS A 53 -9.544 2.604 0.822 1.00 13.54 O ATOM 637 CB CYS A 53 -6.611 4.383 0.397 1.00 54.21 C ATOM 638 SG CYS A 53 -5.681 5.279 -0.889 1.00 31.23 S ATOM 0 H CYS A 53 -8.375 4.596 -1.356 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.726 2.411 -0.428 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.288 5.080 0.891 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.911 4.028 1.154 1.00 54.21 H new ATOM 643 N ILE A 54 -7.730 2.305 2.100 1.00 52.22 N ATOM 644 CA ILE A 54 -8.435 1.656 3.201 1.00 13.23 C ATOM 645 C ILE A 54 -9.552 2.526 3.764 1.00 42.13 C ATOM 646 O ILE A 54 -10.677 2.067 3.955 1.00 53.34 O ATOM 647 CB ILE A 54 -7.440 1.343 4.337 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.712 2.621 4.748 1.00 70.13 C ATOM 649 CG2 ILE A 54 -6.464 0.295 3.897 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.794 2.480 5.910 1.00 23.13 C ATOM 0 H ILE A 54 -6.738 2.461 2.280 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.879 0.742 2.806 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.986 0.958 5.198 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -6.139 2.985 3.895 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.454 3.384 4.982 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.767 0.083 4.708 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -7.002 -0.616 3.634 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.912 0.654 3.029 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -5.326 3.441 6.123 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -6.359 2.150 6.782 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -5.023 1.745 5.678 1.00 23.13 H new ATOM 662 N GLU A 55 -9.241 3.773 4.013 1.00 60.10 N ATOM 663 CA GLU A 55 -10.202 4.684 4.564 1.00 34.42 C ATOM 664 C GLU A 55 -10.958 5.282 3.452 1.00 55.14 C ATOM 665 O GLU A 55 -12.121 5.552 3.572 1.00 64.13 O ATOM 666 CB GLU A 55 -9.531 5.792 5.344 1.00 0.24 C ATOM 667 CG GLU A 55 -8.594 5.293 6.421 1.00 64.12 C ATOM 668 CD GLU A 55 -8.092 6.395 7.314 1.00 14.54 C ATOM 669 OE1 GLU A 55 -7.639 7.437 6.785 1.00 61.42 O ATOM 670 OE2 GLU A 55 -8.145 6.237 8.549 1.00 54.14 O ATOM 0 H GLU A 55 -8.322 4.179 3.840 1.00 60.10 H new ATOM 0 HA GLU A 55 -10.855 4.136 5.243 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -8.973 6.425 4.654 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -10.297 6.418 5.802 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -9.108 4.547 7.027 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -7.744 4.794 5.955 1.00 64.12 H new ATOM 677 N CYS A 56 -10.272 5.456 2.347 1.00 70.21 N ATOM 678 CA CYS A 56 -10.803 6.191 1.205 1.00 55.55 C ATOM 679 C CYS A 56 -12.082 5.566 0.654 1.00 43.14 C ATOM 680 O CYS A 56 -12.995 6.280 0.248 1.00 2.25 O ATOM 681 CB CYS A 56 -9.747 6.293 0.125 1.00 44.53 C ATOM 682 SG CYS A 56 -8.278 7.229 0.642 1.00 65.31 S ATOM 0 H CYS A 56 -9.329 5.095 2.206 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.067 7.191 1.549 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.444 5.289 -0.173 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.181 6.769 -0.754 1.00 44.53 H new ATOM 687 N GLN A 57 -12.147 4.245 0.639 1.00 23.11 N ATOM 688 CA GLN A 57 -13.373 3.563 0.242 1.00 52.25 C ATOM 689 C GLN A 57 -14.534 3.843 1.211 1.00 54.21 C ATOM 690 O GLN A 57 -15.672 4.058 0.784 1.00 34.54 O ATOM 691 CB GLN A 57 -13.135 2.060 0.029 1.00 12.13 C ATOM 692 CG GLN A 57 -12.430 1.332 1.165 1.00 64.52 C ATOM 693 CD GLN A 57 -13.379 0.598 2.091 1.00 73.12 C ATOM 694 OE1 GLN A 57 -13.838 1.137 3.089 1.00 62.12 O ATOM 695 NE2 GLN A 57 -13.668 -0.641 1.767 1.00 54.31 N ATOM 0 H GLN A 57 -11.376 3.627 0.893 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.676 3.977 -0.720 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -14.098 1.580 -0.142 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -12.548 1.930 -0.880 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.721 0.619 0.745 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.853 2.052 1.745 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -13.265 -1.056 0.927 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -14.295 -1.189 2.356 1.00 54.31 H new ATOM 704 N ALA A 58 -14.237 3.844 2.498 1.00 64.14 N ATOM 705 CA ALA A 58 -15.227 4.167 3.533 1.00 43.45 C ATOM 706 C ALA A 58 -15.569 5.648 3.477 1.00 41.32 C ATOM 707 O ALA A 58 -16.725 6.054 3.633 1.00 75.22 O ATOM 708 CB ALA A 58 -14.672 3.818 4.904 1.00 4.41 C ATOM 0 H ALA A 58 -13.310 3.623 2.863 1.00 64.14 H new ATOM 0 HA ALA A 58 -16.131 3.585 3.355 1.00 43.45 H new ATOM 0 HB1 ALA A 58 -15.411 4.060 5.668 1.00 4.41 H new ATOM 0 HB2 ALA A 58 -14.444 2.753 4.944 1.00 4.41 H new ATOM 0 HB3 ALA A 58 -13.762 4.391 5.085 1.00 4.41 H new ATOM 714 N ASN A 59 -14.534 6.424 3.239 1.00 43.20 N ATOM 715 CA ASN A 59 -14.559 7.872 3.149 1.00 44.25 C ATOM 716 C ASN A 59 -15.446 8.301 2.001 1.00 13.24 C ATOM 717 O ASN A 59 -16.191 9.267 2.109 1.00 74.14 O ATOM 718 CB ASN A 59 -13.130 8.332 2.858 1.00 13.22 C ATOM 719 CG ASN A 59 -12.887 9.797 3.057 1.00 11.12 C ATOM 720 OD1 ASN A 59 -13.143 10.617 2.174 1.00 42.24 O ATOM 721 ND2 ASN A 59 -12.339 10.131 4.197 1.00 71.13 N ATOM 0 H ASN A 59 -13.599 6.042 3.095 1.00 43.20 H new ATOM 0 HA ASN A 59 -14.940 8.303 4.075 1.00 44.25 H new ATOM 0 HB2 ASN A 59 -12.447 7.775 3.499 1.00 13.22 H new ATOM 0 HB3 ASN A 59 -12.883 8.074 1.828 1.00 13.22 H new ATOM 0 HD21 ASN A 59 -12.105 11.106 4.384 1.00 71.13 H new ATOM 0 HD22 ASN A 59 -12.145 9.416 4.899 1.00 71.13 H new ATOM 728 N GLN A 60 -15.343 7.558 0.903 1.00 42.51 N ATOM 729 CA GLN A 60 -16.075 7.819 -0.319 1.00 40.54 C ATOM 730 C GLN A 60 -15.763 9.215 -0.843 1.00 33.41 C ATOM 731 O GLN A 60 -16.630 10.095 -0.913 1.00 25.52 O ATOM 732 CB GLN A 60 -17.587 7.581 -0.148 1.00 1.43 C ATOM 733 CG GLN A 60 -18.383 7.707 -1.437 1.00 21.34 C ATOM 734 CD GLN A 60 -19.858 7.412 -1.256 1.00 74.15 C ATOM 735 OE1 GLN A 60 -20.440 7.661 -0.199 1.00 14.51 O ATOM 736 NE2 GLN A 60 -20.469 6.872 -2.284 1.00 31.34 N ATOM 0 H GLN A 60 -14.734 6.742 0.843 1.00 42.51 H new ATOM 0 HA GLN A 60 -15.741 7.104 -1.070 1.00 40.54 H new ATOM 0 HB2 GLN A 60 -17.743 6.585 0.267 1.00 1.43 H new ATOM 0 HB3 GLN A 60 -17.977 8.294 0.579 1.00 1.43 H new ATOM 0 HG2 GLN A 60 -18.266 8.716 -1.832 1.00 21.34 H new ATOM 0 HG3 GLN A 60 -17.971 7.024 -2.180 1.00 21.34 H new ATOM 0 HE21 GLN A 60 -19.952 6.681 -3.142 1.00 31.34 H new ATOM 0 HE22 GLN A 60 -21.461 6.643 -2.225 1.00 31.34 H new ATOM 745 N ALA A 61 -14.503 9.419 -1.168 1.00 4.33 N ATOM 746 CA ALA A 61 -14.060 10.669 -1.728 1.00 22.33 C ATOM 747 C ALA A 61 -14.590 10.807 -3.142 1.00 51.25 C ATOM 748 O ALA A 61 -14.601 9.838 -3.904 1.00 21.15 O ATOM 749 CB ALA A 61 -12.539 10.741 -1.718 1.00 45.14 C ATOM 0 H ALA A 61 -13.765 8.725 -1.051 1.00 4.33 H new ATOM 0 HA ALA A 61 -14.444 11.491 -1.124 1.00 22.33 H new ATOM 0 HB1 ALA A 61 -12.217 11.691 -2.144 1.00 45.14 H new ATOM 0 HB2 ALA A 61 -12.178 10.662 -0.693 1.00 45.14 H new ATOM 0 HB3 ALA A 61 -12.132 9.921 -2.310 1.00 45.14 H new ATOM 755 N SER A 62 -15.041 11.981 -3.492 1.00 65.24 N ATOM 756 CA SER A 62 -15.554 12.196 -4.811 1.00 24.55 C ATOM 757 C SER A 62 -14.538 12.958 -5.652 1.00 24.12 C ATOM 758 O SER A 62 -14.403 14.184 -5.544 1.00 63.34 O ATOM 759 CB SER A 62 -16.904 12.926 -4.769 1.00 5.41 C ATOM 760 OG SER A 62 -17.579 12.834 -6.021 1.00 53.11 O ATOM 0 H SER A 62 -15.062 12.799 -2.882 1.00 65.24 H new ATOM 0 HA SER A 62 -15.726 11.226 -5.277 1.00 24.55 H new ATOM 0 HB2 SER A 62 -17.528 12.498 -3.984 1.00 5.41 H new ATOM 0 HB3 SER A 62 -16.746 13.974 -4.514 1.00 5.41 H new ATOM 0 HG SER A 62 -18.436 13.306 -5.966 1.00 53.11 H new ATOM 766 N ALA A 63 -13.817 12.215 -6.461 1.00 71.51 N ATOM 767 CA ALA A 63 -12.830 12.737 -7.384 1.00 20.54 C ATOM 768 C ALA A 63 -12.461 11.620 -8.324 1.00 11.15 C ATOM 769 O ALA A 63 -12.809 11.640 -9.500 1.00 61.13 O ATOM 770 CB ALA A 63 -11.596 13.252 -6.643 1.00 33.25 C ATOM 0 H ALA A 63 -13.903 11.199 -6.497 1.00 71.51 H new ATOM 0 HA ALA A 63 -13.240 13.584 -7.934 1.00 20.54 H new ATOM 0 HB1 ALA A 63 -10.874 13.637 -7.363 1.00 33.25 H new ATOM 0 HB2 ALA A 63 -11.888 14.050 -5.960 1.00 33.25 H new ATOM 0 HB3 ALA A 63 -11.145 12.437 -6.077 1.00 33.25 H new ATOM 776 N THR A 64 -11.762 10.648 -7.791 1.00 3.51 N ATOM 777 CA THR A 64 -11.506 9.411 -8.467 1.00 63.42 C ATOM 778 C THR A 64 -11.738 8.239 -7.510 1.00 53.05 C ATOM 779 O THR A 64 -11.148 8.188 -6.420 1.00 64.21 O ATOM 780 CB THR A 64 -10.074 9.374 -9.038 1.00 13.45 C ATOM 781 OG1 THR A 64 -9.164 10.021 -8.132 1.00 32.44 O ATOM 782 CG2 THR A 64 -10.009 10.037 -10.406 1.00 3.10 C ATOM 0 H THR A 64 -11.350 10.700 -6.859 1.00 3.51 H new ATOM 0 HA THR A 64 -12.197 9.326 -9.306 1.00 63.42 H new ATOM 0 HB THR A 64 -9.784 8.330 -9.154 1.00 13.45 H new ATOM 0 HG1 THR A 64 -8.726 9.347 -7.571 1.00 32.44 H new ATOM 0 HG21 THR A 64 -8.987 9.995 -10.782 1.00 3.10 H new ATOM 0 HG22 THR A 64 -10.671 9.514 -11.096 1.00 3.10 H new ATOM 0 HG23 THR A 64 -10.322 11.078 -10.321 1.00 3.10 H new ATOM 790 N SER A 65 -12.627 7.338 -7.887 1.00 34.22 N ATOM 791 CA SER A 65 -12.856 6.125 -7.118 1.00 44.21 C ATOM 792 C SER A 65 -12.441 4.910 -7.927 1.00 12.33 C ATOM 793 O SER A 65 -12.414 3.789 -7.416 1.00 13.51 O ATOM 794 CB SER A 65 -14.313 6.002 -6.720 1.00 34.11 C ATOM 795 OG SER A 65 -14.734 7.147 -6.003 1.00 3.12 O ATOM 0 H SER A 65 -13.205 7.423 -8.723 1.00 34.22 H new ATOM 0 HA SER A 65 -12.254 6.179 -6.211 1.00 44.21 H new ATOM 0 HB2 SER A 65 -14.929 5.878 -7.611 1.00 34.11 H new ATOM 0 HB3 SER A 65 -14.454 5.111 -6.108 1.00 34.11 H new ATOM 0 HG SER A 65 -15.677 7.050 -5.756 1.00 3.12 H new ATOM 801 N GLU A 66 -12.118 5.141 -9.200 1.00 52.22 N ATOM 802 CA GLU A 66 -11.590 4.099 -10.069 1.00 60.52 C ATOM 803 C GLU A 66 -10.246 3.702 -9.480 1.00 21.13 C ATOM 804 O GLU A 66 -9.826 2.545 -9.497 1.00 60.12 O ATOM 805 CB GLU A 66 -11.407 4.672 -11.477 1.00 53.20 C ATOM 806 CG GLU A 66 -11.123 3.637 -12.551 1.00 43.22 C ATOM 807 CD GLU A 66 -12.303 2.719 -12.785 1.00 74.22 C ATOM 808 OE1 GLU A 66 -13.464 3.175 -12.634 1.00 74.41 O ATOM 809 OE2 GLU A 66 -12.091 1.542 -13.128 1.00 1.23 O ATOM 0 H GLU A 66 -12.216 6.050 -9.651 1.00 52.22 H new ATOM 0 HA GLU A 66 -12.256 3.238 -10.136 1.00 60.52 H new ATOM 0 HB2 GLU A 66 -12.307 5.222 -11.751 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -10.588 5.391 -11.458 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -10.868 4.143 -13.482 1.00 43.22 H new ATOM 0 HG3 GLU A 66 -10.255 3.044 -12.262 1.00 43.22 H new ATOM 816 N GLU A 67 -9.605 4.715 -8.961 1.00 2.32 N ATOM 817 CA GLU A 67 -8.430 4.647 -8.187 1.00 44.13 C ATOM 818 C GLU A 67 -8.500 5.854 -7.291 1.00 32.12 C ATOM 819 O GLU A 67 -8.948 6.907 -7.742 1.00 41.25 O ATOM 820 CB GLU A 67 -7.180 4.739 -9.082 1.00 40.15 C ATOM 821 CG GLU A 67 -7.111 6.006 -9.928 1.00 3.23 C ATOM 822 CD GLU A 67 -5.820 6.131 -10.693 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.709 5.551 -11.791 1.00 45.40 O ATOM 824 OE2 GLU A 67 -4.902 6.820 -10.200 1.00 1.31 O ATOM 0 H GLU A 67 -9.929 5.674 -9.088 1.00 2.32 H new ATOM 0 HA GLU A 67 -8.359 3.709 -7.636 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.291 4.686 -8.453 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.155 3.872 -9.742 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -7.945 6.014 -10.629 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.230 6.875 -9.281 1.00 3.23 H new ATOM 831 N CYS A 68 -8.143 5.714 -6.035 1.00 72.24 N ATOM 832 CA CYS A 68 -8.029 6.890 -5.182 1.00 45.14 C ATOM 833 C CYS A 68 -7.063 7.846 -5.863 1.00 61.34 C ATOM 834 O CYS A 68 -7.397 8.995 -6.124 1.00 0.40 O ATOM 835 CB CYS A 68 -7.512 6.491 -3.788 1.00 50.14 C ATOM 836 SG CYS A 68 -7.106 7.888 -2.686 1.00 70.34 S ATOM 0 H CYS A 68 -7.930 4.825 -5.583 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.000 7.365 -5.043 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.265 5.871 -3.302 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.622 5.874 -3.910 1.00 50.14 H new ATOM 841 N THR A 69 -5.887 7.303 -6.147 1.00 63.32 N ATOM 842 CA THR A 69 -4.857 7.816 -7.048 1.00 43.21 C ATOM 843 C THR A 69 -3.720 6.805 -7.018 1.00 44.44 C ATOM 844 O THR A 69 -3.490 6.166 -5.978 1.00 3.10 O ATOM 845 CB THR A 69 -4.288 9.205 -6.662 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.063 9.298 -5.246 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.129 10.374 -7.168 1.00 73.35 C ATOM 0 H THR A 69 -5.603 6.421 -5.720 1.00 63.32 H new ATOM 0 HA THR A 69 -5.311 7.948 -8.030 1.00 43.21 H new ATOM 0 HB THR A 69 -3.328 9.288 -7.172 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.702 10.183 -5.029 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.669 11.313 -6.860 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.186 10.337 -8.256 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.133 10.307 -6.750 1.00 73.35 H new ATOM 855 N VAL A 70 -3.025 6.619 -8.109 1.00 44.43 N ATOM 856 CA VAL A 70 -1.923 5.680 -8.132 1.00 22.34 C ATOM 857 C VAL A 70 -0.702 6.276 -8.832 1.00 41.12 C ATOM 858 O VAL A 70 -0.833 7.099 -9.729 1.00 10.03 O ATOM 859 CB VAL A 70 -2.333 4.338 -8.791 1.00 14.03 C ATOM 860 CG1 VAL A 70 -2.498 4.477 -10.298 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.360 3.225 -8.434 1.00 2.11 C ATOM 0 H VAL A 70 -3.197 7.100 -8.992 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.652 5.474 -7.096 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.307 4.062 -8.387 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -2.786 3.515 -10.723 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.271 5.214 -10.513 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -1.555 4.801 -10.739 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.676 2.298 -8.912 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.361 3.490 -8.781 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.344 3.089 -7.353 1.00 2.11 H new ATOM 871 N ALA A 71 0.470 5.892 -8.379 1.00 42.23 N ATOM 872 CA ALA A 71 1.705 6.332 -8.982 1.00 74.24 C ATOM 873 C ALA A 71 2.656 5.170 -9.128 1.00 43.12 C ATOM 874 O ALA A 71 2.726 4.296 -8.254 1.00 4.24 O ATOM 875 CB ALA A 71 2.333 7.431 -8.149 1.00 43.24 C ATOM 0 H ALA A 71 0.593 5.266 -7.583 1.00 42.23 H new ATOM 0 HA ALA A 71 1.490 6.730 -9.974 1.00 74.24 H new ATOM 0 HB1 ALA A 71 3.264 7.754 -8.615 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.647 8.276 -8.085 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.540 7.055 -7.147 1.00 43.24 H new ATOM 881 N TRP A 72 3.377 5.150 -10.219 1.00 34.34 N ATOM 882 CA TRP A 72 4.307 4.101 -10.475 1.00 11.12 C ATOM 883 C TRP A 72 5.702 4.604 -10.188 1.00 73.13 C ATOM 884 O TRP A 72 6.030 5.756 -10.473 1.00 30.52 O ATOM 885 CB TRP A 72 4.249 3.670 -11.936 1.00 12.32 C ATOM 886 CG TRP A 72 2.864 3.479 -12.509 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.378 4.042 -13.652 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.797 2.693 -11.968 1.00 43.33 C ATOM 889 NE1 TRP A 72 1.086 3.645 -13.863 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.701 2.818 -12.843 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.665 1.902 -10.844 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.510 2.167 -12.611 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.465 1.259 -10.617 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.603 1.394 -11.496 1.00 64.54 C ATOM 0 H TRP A 72 3.330 5.862 -10.948 1.00 34.34 H new ATOM 0 HA TRP A 72 4.056 3.252 -9.839 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.771 4.415 -12.536 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.798 2.734 -12.042 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.933 4.706 -14.298 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.503 3.921 -14.653 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.488 1.788 -10.153 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.342 2.273 -13.291 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.354 0.639 -9.740 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.527 0.874 -11.289 1.00 64.54 H new ATOM 905 N GLY A 73 6.504 3.756 -9.638 1.00 31.13 N ATOM 906 CA GLY A 73 7.853 4.089 -9.347 1.00 21.35 C ATOM 907 C GLY A 73 8.768 3.552 -10.400 1.00 45.02 C ATOM 908 O GLY A 73 8.559 2.438 -10.893 1.00 74.01 O ATOM 0 H GLY A 73 6.238 2.807 -9.377 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.960 5.172 -9.283 1.00 21.35 H new ATOM 0 HA3 GLY A 73 8.131 3.683 -8.375 1.00 21.35 H new ATOM 912 N VAL A 74 9.791 4.317 -10.736 1.00 25.05 N ATOM 913 CA VAL A 74 10.758 3.930 -11.775 1.00 63.34 C ATOM 914 C VAL A 74 11.474 2.651 -11.351 1.00 52.21 C ATOM 915 O VAL A 74 11.920 1.847 -12.177 1.00 21.00 O ATOM 916 CB VAL A 74 11.804 5.049 -11.997 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.783 4.685 -13.107 1.00 24.03 C ATOM 918 CG2 VAL A 74 11.117 6.367 -12.299 1.00 41.11 C ATOM 0 H VAL A 74 9.984 5.221 -10.305 1.00 25.05 H new ATOM 0 HA VAL A 74 10.217 3.766 -12.707 1.00 63.34 H new ATOM 0 HB VAL A 74 12.376 5.158 -11.075 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.503 5.493 -13.236 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.310 3.768 -12.842 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.237 4.533 -14.038 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.868 7.142 -12.452 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.513 6.264 -13.200 1.00 41.11 H new ATOM 0 HG23 VAL A 74 10.476 6.643 -11.462 1.00 41.11 H new ATOM 928 N CYS A 75 11.509 2.454 -10.053 1.00 63.22 N ATOM 929 CA CYS A 75 12.137 1.320 -9.417 1.00 21.34 C ATOM 930 C CYS A 75 11.248 0.062 -9.521 1.00 65.15 C ATOM 931 O CYS A 75 11.410 -0.891 -8.751 1.00 14.31 O ATOM 932 CB CYS A 75 12.327 1.694 -7.967 1.00 64.03 C ATOM 933 SG CYS A 75 10.778 2.239 -7.174 1.00 72.11 S ATOM 0 H CYS A 75 11.086 3.102 -9.388 1.00 63.22 H new ATOM 0 HA CYS A 75 13.085 1.086 -9.902 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.727 0.837 -7.424 1.00 64.03 H new ATOM 0 HB3 CYS A 75 13.067 2.491 -7.895 1.00 64.03 H new ATOM 938 N ASN A 76 10.304 0.089 -10.472 1.00 41.24 N ATOM 939 CA ASN A 76 9.360 -0.985 -10.719 1.00 74.42 C ATOM 940 C ASN A 76 8.471 -1.211 -9.523 1.00 4.04 C ATOM 941 O ASN A 76 8.057 -2.327 -9.216 1.00 13.20 O ATOM 942 CB ASN A 76 10.036 -2.279 -11.163 1.00 21.14 C ATOM 943 CG ASN A 76 10.550 -2.251 -12.595 1.00 32.23 C ATOM 944 OD1 ASN A 76 10.492 -3.265 -13.298 1.00 74.23 O ATOM 945 ND2 ASN A 76 11.072 -1.124 -13.040 1.00 2.35 N ATOM 0 H ASN A 76 10.181 0.883 -11.101 1.00 41.24 H new ATOM 0 HA ASN A 76 8.735 -0.665 -11.553 1.00 74.42 H new ATOM 0 HB2 ASN A 76 10.870 -2.489 -10.493 1.00 21.14 H new ATOM 0 HB3 ASN A 76 9.328 -3.101 -11.058 1.00 21.14 H new ATOM 0 HD21 ASN A 76 11.442 -1.073 -13.989 1.00 2.35 H new ATOM 0 HD22 ASN A 76 11.105 -0.304 -12.435 1.00 2.35 H new ATOM 952 N HIS A 77 8.157 -0.130 -8.867 1.00 64.40 N ATOM 953 CA HIS A 77 7.265 -0.154 -7.745 1.00 52.22 C ATOM 954 C HIS A 77 5.975 0.522 -8.086 1.00 72.20 C ATOM 955 O HIS A 77 5.900 1.265 -9.053 1.00 51.23 O ATOM 956 CB HIS A 77 7.895 0.468 -6.506 1.00 64.10 C ATOM 957 CG HIS A 77 8.708 -0.496 -5.708 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.776 -0.128 -4.910 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.573 -1.832 -5.544 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.239 -1.211 -4.302 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.530 -2.233 -4.673 1.00 51.11 N ATOM 0 H HIS A 77 8.515 0.797 -9.097 1.00 64.40 H new ATOM 0 HA HIS A 77 7.058 -1.198 -7.510 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.528 1.302 -6.809 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.108 0.878 -5.874 1.00 64.10 H new ATOM 0 HD2 HIS A 77 7.837 -2.463 -6.020 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.069 -1.239 -3.612 1.00 51.34 H new ATOM 0 HE2 HIS A 77 9.672 -3.192 -4.357 1.00 51.11 H new ATOM 969 N ALA A 78 4.961 0.244 -7.324 1.00 64.45 N ATOM 970 CA ALA A 78 3.681 0.854 -7.523 1.00 43.22 C ATOM 971 C ALA A 78 3.017 1.074 -6.191 1.00 33.12 C ATOM 972 O ALA A 78 2.920 0.152 -5.381 1.00 75.23 O ATOM 973 CB ALA A 78 2.824 -0.024 -8.405 1.00 73.55 C ATOM 0 H ALA A 78 4.998 -0.414 -6.545 1.00 64.45 H new ATOM 0 HA ALA A 78 3.809 1.818 -8.016 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.852 0.446 -8.552 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.312 -0.157 -9.370 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.689 -0.996 -7.930 1.00 73.55 H new ATOM 979 N PHE A 79 2.596 2.289 -5.952 1.00 71.43 N ATOM 980 CA PHE A 79 1.914 2.644 -4.725 1.00 11.44 C ATOM 981 C PHE A 79 0.797 3.590 -5.058 1.00 24.45 C ATOM 982 O PHE A 79 0.720 4.094 -6.176 1.00 52.40 O ATOM 983 CB PHE A 79 2.871 3.311 -3.723 1.00 72.32 C ATOM 984 CG PHE A 79 4.039 2.448 -3.296 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.904 1.483 -2.300 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.272 2.597 -3.903 1.00 74.31 C ATOM 987 CE1 PHE A 79 4.987 0.696 -1.928 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.346 1.817 -3.535 1.00 60.30 C ATOM 989 CZ PHE A 79 6.203 0.867 -2.550 1.00 60.54 C ATOM 0 H PHE A 79 2.715 3.066 -6.602 1.00 71.43 H new ATOM 0 HA PHE A 79 1.527 1.736 -4.262 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.257 4.229 -4.166 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.305 3.598 -2.837 1.00 72.32 H new ATOM 0 HD1 PHE A 79 2.950 1.346 -1.813 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.395 3.338 -4.679 1.00 74.31 H new ATOM 0 HE1 PHE A 79 4.875 -0.048 -1.153 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.301 1.951 -4.020 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.046 0.255 -2.265 1.00 60.54 H new ATOM 999 N HIS A 80 -0.077 3.840 -4.120 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.085 4.824 -4.340 1.00 72.43 C ATOM 1001 C HIS A 80 -0.432 6.164 -4.306 1.00 55.41 C ATOM 1002 O HIS A 80 0.406 6.403 -3.453 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.150 4.782 -3.258 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.208 3.742 -3.428 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.737 3.042 -2.369 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.893 3.336 -4.523 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.711 2.257 -2.809 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.825 2.419 -4.105 1.00 64.41 N ATOM 0 H HIS A 80 -0.107 3.379 -3.210 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.564 4.629 -5.300 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.660 4.621 -2.298 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.631 5.759 -3.210 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.735 3.671 -5.537 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.310 1.595 -2.201 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.497 1.941 -4.705 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.813 7.031 -5.214 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.273 8.369 -5.250 1.00 72.31 C ATOM 1018 C PHE A 81 -0.569 9.055 -3.933 1.00 53.41 C ATOM 1019 O PHE A 81 0.276 9.727 -3.382 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.844 9.149 -6.424 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.349 10.566 -6.553 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.929 10.831 -7.017 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.171 11.631 -6.218 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.378 12.129 -7.145 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.725 12.933 -6.344 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.550 13.182 -6.807 1.00 14.02 C ATOM 0 H PHE A 81 -1.499 6.832 -5.942 1.00 1.11 H new ATOM 0 HA PHE A 81 0.807 8.325 -5.390 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.609 8.614 -7.344 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.930 9.167 -6.334 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.581 10.012 -7.282 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.170 11.441 -5.855 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.376 12.322 -7.509 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.374 13.755 -6.080 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.901 14.199 -6.905 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.778 8.856 -3.435 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.182 9.401 -2.152 1.00 22.30 C ATOM 1038 C HIS A 82 -1.261 8.913 -1.036 1.00 51.24 C ATOM 1039 O HIS A 82 -0.736 9.716 -0.259 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.636 8.979 -1.860 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.143 9.337 -0.487 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.144 8.621 0.157 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.768 10.313 0.378 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.351 9.157 1.357 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.534 10.172 1.504 1.00 22.11 N ATOM 0 H HIS A 82 -2.503 8.315 -3.907 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.113 10.488 -2.193 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.288 9.440 -2.602 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.718 7.900 -1.990 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -3.007 11.061 0.210 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.070 8.814 2.086 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.478 10.766 2.331 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.063 7.616 -0.971 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.270 7.024 0.076 1.00 22.11 C ATOM 1055 C CYS A 83 1.198 7.398 -0.073 1.00 0.32 C ATOM 1056 O CYS A 83 1.860 7.766 0.904 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.440 5.519 0.051 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.171 4.981 0.170 1.00 71.22 S ATOM 0 H CYS A 83 -1.446 6.947 -1.639 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.614 7.409 1.036 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.009 5.128 -0.871 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.124 5.084 0.876 1.00 62.41 H new ATOM 1063 N ILE A 84 1.700 7.319 -1.298 1.00 0.21 N ATOM 1064 CA ILE A 84 3.092 7.635 -1.560 1.00 73.30 C ATOM 1065 C ILE A 84 3.374 9.126 -1.310 1.00 41.04 C ATOM 1066 O ILE A 84 4.436 9.477 -0.838 1.00 22.45 O ATOM 1067 CB ILE A 84 3.565 7.186 -2.981 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.086 7.224 -3.091 1.00 1.11 C ATOM 1069 CG2 ILE A 84 2.959 8.046 -4.066 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.797 6.201 -2.228 1.00 23.22 C ATOM 0 H ILE A 84 1.165 7.040 -2.120 1.00 0.21 H new ATOM 0 HA ILE A 84 3.684 7.054 -0.853 1.00 73.30 H new ATOM 0 HB ILE A 84 3.223 6.160 -3.119 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.368 7.064 -4.132 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.434 8.220 -2.816 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.310 7.705 -5.040 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.872 7.971 -4.025 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.257 9.084 -3.916 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.874 6.295 -2.365 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.548 6.372 -1.181 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.481 5.199 -2.517 1.00 23.22 H new ATOM 1082 N SER A 85 2.405 9.995 -1.615 1.00 54.31 N ATOM 1083 CA SER A 85 2.554 11.431 -1.341 1.00 21.43 C ATOM 1084 C SER A 85 2.745 11.683 0.153 1.00 64.33 C ATOM 1085 O SER A 85 3.614 12.454 0.552 1.00 75.03 O ATOM 1086 CB SER A 85 1.346 12.224 -1.841 1.00 54.22 C ATOM 1087 OG SER A 85 1.222 12.155 -3.250 1.00 61.43 O ATOM 0 H SER A 85 1.518 9.735 -2.047 1.00 54.31 H new ATOM 0 HA SER A 85 3.440 11.770 -1.878 1.00 21.43 H new ATOM 0 HB2 SER A 85 0.439 11.837 -1.376 1.00 54.22 H new ATOM 0 HB3 SER A 85 1.442 13.266 -1.535 1.00 54.22 H new ATOM 0 HG SER A 85 1.230 11.217 -3.534 1.00 61.43 H new ATOM 1093 N ARG A 86 1.948 11.005 0.975 1.00 31.45 N ATOM 1094 CA ARG A 86 2.081 11.115 2.424 1.00 75.14 C ATOM 1095 C ARG A 86 3.458 10.606 2.834 1.00 10.43 C ATOM 1096 O ARG A 86 4.158 11.204 3.679 1.00 20.11 O ATOM 1097 CB ARG A 86 1.022 10.237 3.098 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.420 10.707 2.950 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.773 11.794 3.957 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.114 13.071 3.690 1.00 1.04 N ATOM 1101 CZ ARG A 86 0.368 13.887 4.636 1.00 54.40 C ATOM 1102 NH1 ARG A 86 0.436 13.483 5.902 1.00 42.43 N ATOM 1103 NH2 ARG A 86 0.799 15.097 4.310 1.00 64.41 N ATOM 0 H ARG A 86 1.207 10.377 0.664 1.00 31.45 H new ATOM 0 HA ARG A 86 1.953 12.155 2.725 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.100 9.229 2.690 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.255 10.170 4.161 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.576 11.085 1.940 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.093 9.859 3.081 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -1.853 11.944 3.955 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -0.500 11.455 4.956 1.00 53.14 H new ATOM 0 HE ARG A 86 -0.014 13.360 2.717 1.00 1.04 H new ATOM 0 HH11 ARG A 86 0.120 12.547 6.156 1.00 42.43 H new ATOM 0 HH12 ARG A 86 0.804 14.109 6.618 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.764 15.407 3.339 1.00 64.41 H new ATOM 0 HH22 ARG A 86 1.166 15.719 5.030 1.00 64.41 H new ATOM 1117 N TRP A 87 3.842 9.513 2.210 1.00 2.02 N ATOM 1118 CA TRP A 87 5.084 8.848 2.473 1.00 45.01 C ATOM 1119 C TRP A 87 6.255 9.752 2.133 1.00 20.34 C ATOM 1120 O TRP A 87 7.142 9.935 2.921 1.00 43.54 O ATOM 1121 CB TRP A 87 5.137 7.579 1.631 1.00 12.12 C ATOM 1122 CG TRP A 87 6.403 6.837 1.746 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.404 6.768 0.820 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.813 6.054 2.854 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.406 5.981 1.301 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.073 5.529 2.549 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.229 5.749 4.078 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 8.768 4.706 3.426 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 6.917 4.933 4.954 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.175 4.420 4.624 1.00 40.13 C ATOM 0 H TRP A 87 3.281 9.058 1.490 1.00 2.02 H new ATOM 0 HA TRP A 87 5.151 8.598 3.532 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.316 6.925 1.926 1.00 12.12 H new ATOM 0 HB3 TRP A 87 4.975 7.842 0.586 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.402 7.260 -0.142 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.271 5.762 0.807 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.257 6.142 4.338 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 9.739 4.308 3.171 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.476 4.687 5.909 1.00 62.33 H new ATOM 0 HH2 TRP A 87 8.689 3.785 5.330 1.00 40.13 H new ATOM 1141 N LEU A 88 6.206 10.323 0.960 1.00 2.31 N ATOM 1142 CA LEU A 88 7.263 11.159 0.429 1.00 34.20 C ATOM 1143 C LEU A 88 7.444 12.457 1.183 1.00 2.55 C ATOM 1144 O LEU A 88 8.539 13.017 1.235 1.00 1.05 O ATOM 1145 CB LEU A 88 7.066 11.370 -1.049 1.00 35.35 C ATOM 1146 CG LEU A 88 7.226 10.099 -1.866 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.768 10.321 -3.273 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.674 9.613 -1.836 1.00 34.10 C ATOM 0 H LEU A 88 5.413 10.221 0.327 1.00 2.31 H new ATOM 0 HA LEU A 88 8.202 10.625 0.576 1.00 34.20 H new ATOM 0 HB2 LEU A 88 6.071 11.781 -1.221 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.782 12.112 -1.401 1.00 35.35 H new ATOM 0 HG LEU A 88 6.602 9.324 -1.421 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.889 9.401 -3.845 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.717 10.612 -3.272 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.363 11.112 -3.729 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.764 8.702 -2.428 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.325 10.382 -2.252 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.968 9.408 -0.807 1.00 34.10 H new ATOM 1160 N LYS A 89 6.381 12.958 1.737 1.00 62.52 N ATOM 1161 CA LYS A 89 6.468 14.133 2.561 1.00 1.34 C ATOM 1162 C LYS A 89 7.302 13.863 3.812 1.00 64.34 C ATOM 1163 O LYS A 89 8.017 14.740 4.295 1.00 31.10 O ATOM 1164 CB LYS A 89 5.089 14.711 2.858 1.00 75.03 C ATOM 1165 CG LYS A 89 4.428 15.243 1.598 1.00 11.42 C ATOM 1166 CD LYS A 89 3.054 15.818 1.845 1.00 4.42 C ATOM 1167 CE LYS A 89 2.409 16.243 0.533 1.00 65.13 C ATOM 1168 NZ LYS A 89 3.117 17.381 -0.109 1.00 63.41 N ATOM 0 H LYS A 89 5.442 12.574 1.635 1.00 62.52 H new ATOM 0 HA LYS A 89 6.996 14.908 2.006 1.00 1.34 H new ATOM 0 HB2 LYS A 89 4.459 13.942 3.304 1.00 75.03 H new ATOM 0 HB3 LYS A 89 5.179 15.514 3.590 1.00 75.03 H new ATOM 0 HG2 LYS A 89 5.063 16.012 1.159 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.352 14.438 0.867 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.427 15.077 2.342 1.00 4.42 H new ATOM 0 HD3 LYS A 89 3.127 16.675 2.515 1.00 4.42 H new ATOM 0 HE2 LYS A 89 2.395 15.395 -0.152 1.00 65.13 H new ATOM 0 HE3 LYS A 89 1.371 16.522 0.716 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.556 17.730 -0.913 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.243 18.147 0.583 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 4.048 17.064 -0.448 1.00 63.41 H new ATOM 1182 N THR A 90 7.203 12.646 4.339 1.00 22.15 N ATOM 1183 CA THR A 90 7.996 12.277 5.506 1.00 50.13 C ATOM 1184 C THR A 90 9.264 11.419 5.151 1.00 51.40 C ATOM 1185 O THR A 90 10.169 11.257 5.981 1.00 63.14 O ATOM 1186 CB THR A 90 7.111 11.563 6.570 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.868 11.230 7.745 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.455 10.309 6.007 1.00 43.42 C ATOM 0 H THR A 90 6.592 11.910 3.984 1.00 22.15 H new ATOM 0 HA THR A 90 8.374 13.207 5.930 1.00 50.13 H new ATOM 0 HB THR A 90 6.327 12.267 6.848 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.819 11.175 7.517 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.846 9.839 6.779 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.823 10.578 5.160 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.225 9.612 5.678 1.00 43.42 H new ATOM 1196 N ARG A 91 9.335 10.907 3.919 1.00 21.43 N ATOM 1197 CA ARG A 91 10.386 9.971 3.487 1.00 21.21 C ATOM 1198 C ARG A 91 10.740 10.222 2.041 1.00 1.34 C ATOM 1199 O ARG A 91 9.926 10.679 1.287 1.00 45.31 O ATOM 1200 CB ARG A 91 9.935 8.507 3.630 1.00 21.34 C ATOM 1201 CG ARG A 91 9.678 8.049 5.056 1.00 65.04 C ATOM 1202 CD ARG A 91 10.972 8.006 5.849 1.00 61.20 C ATOM 1203 NE ARG A 91 10.759 7.679 7.256 1.00 50.23 N ATOM 1204 CZ ARG A 91 11.721 7.257 8.082 1.00 41.12 C ATOM 1205 NH1 ARG A 91 12.964 7.104 7.638 1.00 13.11 N ATOM 1206 NH2 ARG A 91 11.443 6.981 9.347 1.00 52.04 N ATOM 0 H ARG A 91 8.662 11.130 3.186 1.00 21.43 H new ATOM 0 HA ARG A 91 11.252 10.139 4.127 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.023 8.365 3.049 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.697 7.864 3.190 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.973 8.725 5.539 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.218 7.061 5.048 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.641 7.268 5.406 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.471 8.973 5.776 1.00 61.20 H new ATOM 0 HE ARG A 91 9.816 7.779 7.632 1.00 50.23 H new ATOM 0 HH11 ARG A 91 13.186 7.309 6.664 1.00 13.11 H new ATOM 0 HH12 ARG A 91 13.696 6.782 8.271 1.00 13.11 H new ATOM 0 HH21 ARG A 91 10.491 7.090 9.695 1.00 52.04 H new ATOM 0 HH22 ARG A 91 12.181 6.659 9.973 1.00 52.04 H new ATOM 1220 N GLN A 92 11.944 9.914 1.663 1.00 44.42 N ATOM 1221 CA GLN A 92 12.384 10.145 0.303 1.00 55.54 C ATOM 1222 C GLN A 92 12.754 8.869 -0.413 1.00 43.51 C ATOM 1223 O GLN A 92 13.227 8.887 -1.554 1.00 32.21 O ATOM 1224 CB GLN A 92 13.533 11.113 0.314 1.00 43.42 C ATOM 1225 CG GLN A 92 13.100 12.531 0.621 1.00 61.33 C ATOM 1226 CD GLN A 92 12.325 13.168 -0.509 1.00 13.41 C ATOM 1227 OE1 GLN A 92 11.105 13.099 -0.558 1.00 44.53 O ATOM 1228 NE2 GLN A 92 13.030 13.770 -1.436 1.00 73.15 N ATOM 0 H GLN A 92 12.648 9.500 2.274 1.00 44.42 H new ATOM 0 HA GLN A 92 11.550 10.571 -0.255 1.00 55.54 H new ATOM 0 HB2 GLN A 92 14.265 10.793 1.055 1.00 43.42 H new ATOM 0 HB3 GLN A 92 14.030 11.091 -0.656 1.00 43.42 H new ATOM 0 HG2 GLN A 92 12.485 12.531 1.521 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.981 13.136 0.837 1.00 61.33 H new ATOM 0 HE21 GLN A 92 14.047 13.807 -1.360 1.00 73.15 H new ATOM 0 HE22 GLN A 92 12.562 14.201 -2.233 1.00 73.15 H new ATOM 1237 N VAL A 93 12.517 7.771 0.238 1.00 53.44 N ATOM 1238 CA VAL A 93 12.933 6.482 -0.268 1.00 23.32 C ATOM 1239 C VAL A 93 11.769 5.525 -0.337 1.00 3.11 C ATOM 1240 O VAL A 93 10.788 5.705 0.357 1.00 62.13 O ATOM 1241 CB VAL A 93 14.041 5.873 0.628 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.332 6.649 0.470 1.00 35.13 C ATOM 1243 CG2 VAL A 93 13.600 5.918 2.084 1.00 11.44 C ATOM 0 H VAL A 93 12.031 7.734 1.134 1.00 53.44 H new ATOM 0 HA VAL A 93 13.325 6.637 -1.273 1.00 23.32 H new ATOM 0 HB VAL A 93 14.209 4.840 0.325 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.101 6.209 1.105 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.655 6.610 -0.570 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.171 7.687 0.761 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.380 5.490 2.714 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.423 6.952 2.379 1.00 11.44 H new ATOM 0 HG23 VAL A 93 12.681 5.344 2.204 1.00 11.44 H new ATOM 1253 N CYS A 94 11.880 4.522 -1.193 1.00 70.41 N ATOM 1254 CA CYS A 94 10.897 3.471 -1.288 1.00 31.45 C ATOM 1255 C CYS A 94 10.742 2.785 0.061 1.00 41.25 C ATOM 1256 O CYS A 94 11.733 2.491 0.715 1.00 50.20 O ATOM 1257 CB CYS A 94 11.368 2.415 -2.271 1.00 54.44 C ATOM 1258 SG CYS A 94 11.650 2.959 -3.982 1.00 71.52 S ATOM 0 H CYS A 94 12.661 4.419 -1.842 1.00 70.41 H new ATOM 0 HA CYS A 94 9.955 3.914 -1.611 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.297 1.988 -1.892 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.631 1.612 -2.287 1.00 54.44 H new ATOM 1263 N PRO A 95 9.510 2.517 0.484 1.00 34.00 N ATOM 1264 CA PRO A 95 9.254 1.780 1.728 1.00 50.51 C ATOM 1265 C PRO A 95 9.919 0.410 1.669 1.00 1.03 C ATOM 1266 O PRO A 95 10.483 -0.085 2.645 1.00 22.23 O ATOM 1267 CB PRO A 95 7.734 1.592 1.711 1.00 30.25 C ATOM 1268 CG PRO A 95 7.226 2.680 0.835 1.00 70.43 C ATOM 1269 CD PRO A 95 8.269 2.885 -0.214 1.00 44.42 C ATOM 0 HA PRO A 95 9.631 2.293 2.613 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.461 0.611 1.322 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.315 1.664 2.715 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.271 2.406 0.387 1.00 70.43 H new ATOM 0 HG3 PRO A 95 7.061 3.594 1.405 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.094 2.256 -1.087 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.293 3.917 -0.565 1.00 44.42 H new ATOM 1277 N LEU A 96 9.847 -0.174 0.486 1.00 12.12 N ATOM 1278 CA LEU A 96 10.291 -1.525 0.242 1.00 74.25 C ATOM 1279 C LEU A 96 11.778 -1.535 -0.102 1.00 70.10 C ATOM 1280 O LEU A 96 12.571 -2.236 0.516 1.00 55.44 O ATOM 1281 CB LEU A 96 9.493 -2.110 -0.941 1.00 3.23 C ATOM 1282 CG LEU A 96 7.961 -2.032 -0.858 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.334 -2.622 -2.108 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.431 -2.733 0.385 1.00 13.45 C ATOM 0 H LEU A 96 9.472 0.289 -0.342 1.00 12.12 H new ATOM 0 HA LEU A 96 10.129 -2.124 1.138 1.00 74.25 H new ATOM 0 HB2 LEU A 96 9.809 -1.597 -1.849 1.00 3.23 H new ATOM 0 HB3 LEU A 96 9.773 -3.157 -1.053 1.00 3.23 H new ATOM 0 HG LEU A 96 7.685 -0.980 -0.787 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.248 -2.560 -2.035 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.671 -2.065 -2.982 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.632 -3.666 -2.206 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.344 -2.657 0.410 1.00 13.45 H new ATOM 0 HD22 LEU A 96 7.721 -3.783 0.362 1.00 13.45 H new ATOM 0 HD23 LEU A 96 7.848 -2.261 1.275 1.00 13.45 H new ATOM 1296 N ASP A 97 12.137 -0.727 -1.099 1.00 62.04 N ATOM 1297 CA ASP A 97 13.516 -0.698 -1.638 1.00 74.45 C ATOM 1298 C ASP A 97 14.467 -0.024 -0.679 1.00 33.25 C ATOM 1299 O ASP A 97 15.630 -0.417 -0.557 1.00 42.30 O ATOM 1300 CB ASP A 97 13.590 0.042 -2.979 1.00 45.14 C ATOM 1301 CG ASP A 97 13.250 -0.774 -4.190 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.349 -2.008 -4.151 1.00 70.22 O ATOM 1303 OD2 ASP A 97 12.815 -0.158 -5.200 1.00 21.14 O ATOM 0 H ASP A 97 11.497 -0.078 -1.558 1.00 62.04 H new ATOM 0 HA ASP A 97 13.805 -1.739 -1.781 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.916 0.898 -2.939 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.599 0.436 -3.101 1.00 45.14 H new ATOM 1308 N ASN A 98 13.953 1.003 -0.007 1.00 35.04 N ATOM 1309 CA ASN A 98 14.768 1.952 0.773 1.00 30.41 C ATOM 1310 C ASN A 98 15.809 2.606 -0.142 1.00 11.25 C ATOM 1311 O ASN A 98 16.991 2.732 0.185 1.00 72.21 O ATOM 1312 CB ASN A 98 15.417 1.294 1.991 1.00 11.31 C ATOM 1313 CG ASN A 98 15.868 2.306 3.035 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.246 3.442 2.724 1.00 4.53 O ATOM 1315 ND2 ASN A 98 15.812 1.909 4.277 1.00 24.22 N ATOM 0 H ASN A 98 12.954 1.208 0.017 1.00 35.04 H new ATOM 0 HA ASN A 98 14.109 2.726 1.167 1.00 30.41 H new ATOM 0 HB2 ASN A 98 14.709 0.601 2.445 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.275 0.706 1.667 1.00 11.31 H new ATOM 0 HD21 ASN A 98 16.085 2.543 5.028 1.00 24.22 H new ATOM 0 HD22 ASN A 98 15.495 0.965 4.497 1.00 24.22 H new ATOM 1322 N ARG A 99 15.339 2.992 -1.309 1.00 42.13 N ATOM 1323 CA ARG A 99 16.132 3.680 -2.308 1.00 44.02 C ATOM 1324 C ARG A 99 15.336 4.898 -2.680 1.00 52.14 C ATOM 1325 O ARG A 99 14.121 4.845 -2.567 1.00 11.41 O ATOM 1326 CB ARG A 99 16.279 2.786 -3.530 1.00 74.13 C ATOM 1327 CG ARG A 99 16.959 1.474 -3.222 1.00 21.34 C ATOM 1328 CD ARG A 99 17.020 0.573 -4.433 1.00 61.45 C ATOM 1329 NE ARG A 99 17.581 -0.733 -4.101 1.00 34.35 N ATOM 1330 CZ ARG A 99 17.575 -1.791 -4.916 1.00 2.50 C ATOM 1331 NH1 ARG A 99 17.115 -1.681 -6.161 1.00 44.24 N ATOM 1332 NH2 ARG A 99 18.049 -2.947 -4.487 1.00 34.52 N ATOM 0 H ARG A 99 14.373 2.833 -1.597 1.00 42.13 H new ATOM 0 HA ARG A 99 17.126 3.935 -1.941 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.293 2.588 -3.949 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.850 3.314 -4.294 1.00 74.13 H new ATOM 0 HG2 ARG A 99 17.969 1.665 -2.860 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.424 0.967 -2.419 1.00 21.34 H new ATOM 0 HD2 ARG A 99 16.018 0.446 -4.844 1.00 61.45 H new ATOM 0 HD3 ARG A 99 17.625 1.044 -5.208 1.00 61.45 H new ATOM 0 HE ARG A 99 18.008 -0.846 -3.181 1.00 34.35 H new ATOM 0 HH11 ARG A 99 16.764 -0.784 -6.498 1.00 44.24 H new ATOM 0 HH12 ARG A 99 17.114 -2.493 -6.778 1.00 44.24 H new ATOM 0 HH21 ARG A 99 18.416 -3.027 -3.539 1.00 34.52 H new ATOM 0 HH22 ARG A 99 18.048 -3.759 -5.104 1.00 34.52 H new ATOM 1346 N GLU A 100 15.977 5.985 -3.103 1.00 51.15 N ATOM 1347 CA GLU A 100 15.231 7.215 -3.364 1.00 32.21 C ATOM 1348 C GLU A 100 14.112 6.961 -4.377 1.00 24.33 C ATOM 1349 O GLU A 100 14.344 6.416 -5.465 1.00 52.10 O ATOM 1350 CB GLU A 100 16.148 8.348 -3.837 1.00 23.43 C ATOM 1351 CG GLU A 100 15.422 9.679 -4.013 1.00 70.34 C ATOM 1352 CD GLU A 100 16.326 10.795 -4.484 1.00 0.12 C ATOM 1353 OE1 GLU A 100 16.616 10.855 -5.695 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.756 11.628 -3.648 1.00 53.42 O ATOM 0 H GLU A 100 16.982 6.042 -3.269 1.00 51.15 H new ATOM 0 HA GLU A 100 14.782 7.533 -2.423 1.00 32.21 H new ATOM 0 HB2 GLU A 100 16.957 8.476 -3.118 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.606 8.064 -4.784 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.611 9.551 -4.730 1.00 70.34 H new ATOM 0 HG3 GLU A 100 14.967 9.965 -3.065 1.00 70.34 H new ATOM 1361 N TRP A 101 12.906 7.341 -4.005 1.00 21.35 N ATOM 1362 CA TRP A 101 11.745 7.089 -4.816 1.00 64.20 C ATOM 1363 C TRP A 101 11.671 8.071 -5.975 1.00 25.11 C ATOM 1364 O TRP A 101 11.838 9.287 -5.796 1.00 43.01 O ATOM 1365 CB TRP A 101 10.459 7.160 -3.956 1.00 42.20 C ATOM 1366 CG TRP A 101 9.217 7.345 -4.769 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.687 8.527 -5.177 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.360 6.331 -5.276 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.563 8.315 -5.918 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.333 6.977 -5.993 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.356 4.944 -5.199 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.319 6.286 -6.627 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.346 4.255 -5.829 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.339 4.932 -6.535 1.00 2.41 C ATOM 0 H TRP A 101 12.710 7.832 -3.133 1.00 21.35 H new ATOM 0 HA TRP A 101 11.828 6.084 -5.230 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.370 6.245 -3.371 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.548 7.984 -3.248 1.00 42.20 H new ATOM 0 HD1 TRP A 101 9.098 9.499 -4.947 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.989 9.041 -6.346 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.128 4.419 -4.657 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.543 6.801 -7.173 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.327 3.176 -5.780 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.560 4.361 -7.018 1.00 2.41 H new ATOM 1385 N GLU A 102 11.448 7.542 -7.159 1.00 1.21 N ATOM 1386 CA GLU A 102 11.220 8.354 -8.324 1.00 54.12 C ATOM 1387 C GLU A 102 9.901 7.979 -8.973 1.00 24.24 C ATOM 1388 O GLU A 102 9.535 6.795 -9.026 1.00 1.34 O ATOM 1389 CB GLU A 102 12.358 8.201 -9.317 1.00 21.41 C ATOM 1390 CG GLU A 102 13.688 8.709 -8.803 1.00 2.43 C ATOM 1391 CD GLU A 102 14.774 8.592 -9.831 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.692 9.284 -10.873 1.00 14.55 O ATOM 1393 OE2 GLU A 102 15.730 7.820 -9.609 1.00 23.34 O ATOM 0 H GLU A 102 11.421 6.538 -7.336 1.00 1.21 H new ATOM 0 HA GLU A 102 11.176 9.398 -8.013 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.459 7.148 -9.581 1.00 21.41 H new ATOM 0 HB3 GLU A 102 12.104 8.736 -10.232 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.585 9.752 -8.502 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.970 8.147 -7.913 1.00 2.43 H new ATOM 1400 N PHE A 103 9.206 8.971 -9.483 1.00 51.42 N ATOM 1401 CA PHE A 103 7.927 8.758 -10.128 1.00 64.52 C ATOM 1402 C PHE A 103 8.138 8.435 -11.583 1.00 34.51 C ATOM 1403 O PHE A 103 8.661 9.252 -12.339 1.00 4.30 O ATOM 1404 CB PHE A 103 7.053 10.019 -10.053 1.00 2.43 C ATOM 1405 CG PHE A 103 6.493 10.348 -8.711 1.00 54.45 C ATOM 1406 CD1 PHE A 103 5.324 9.760 -8.285 1.00 63.52 C ATOM 1407 CD2 PHE A 103 7.117 11.261 -7.895 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.779 10.073 -7.058 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.584 11.590 -6.666 1.00 32.54 C ATOM 1410 CZ PHE A 103 5.409 10.993 -6.247 1.00 75.34 C ATOM 0 H PHE A 103 9.509 9.945 -9.463 1.00 51.42 H new ATOM 0 HA PHE A 103 7.431 7.936 -9.612 1.00 64.52 H new ATOM 0 HB2 PHE A 103 7.645 10.868 -10.396 1.00 2.43 H new ATOM 0 HB3 PHE A 103 6.225 9.905 -10.752 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.826 9.043 -8.921 1.00 63.52 H new ATOM 0 HD2 PHE A 103 8.036 11.727 -8.220 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.864 9.600 -6.734 1.00 54.42 H new ATOM 0 HE2 PHE A 103 7.082 12.310 -6.034 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.986 11.247 -5.286 1.00 75.34 H new ATOM 1420 N GLN A 104 7.761 7.241 -11.970 1.00 33.25 N ATOM 1421 CA GLN A 104 7.761 6.879 -13.365 1.00 40.22 C ATOM 1422 C GLN A 104 6.619 7.635 -14.014 1.00 43.44 C ATOM 1423 O GLN A 104 6.785 8.306 -15.033 1.00 22.10 O ATOM 1424 CB GLN A 104 7.542 5.371 -13.498 1.00 72.32 C ATOM 1425 CG GLN A 104 7.639 4.833 -14.916 1.00 33.24 C ATOM 1426 CD GLN A 104 9.029 4.981 -15.495 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.909 4.149 -15.252 1.00 61.13 O ATOM 1428 NE2 GLN A 104 9.238 6.018 -16.272 1.00 13.42 N ATOM 0 H GLN A 104 7.450 6.503 -11.338 1.00 33.25 H new ATOM 0 HA GLN A 104 8.708 7.128 -13.843 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.276 4.856 -12.879 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.558 5.125 -13.098 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.356 3.780 -14.923 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.926 5.359 -15.551 1.00 33.24 H new ATOM 0 HE21 GLN A 104 8.485 6.683 -16.448 1.00 13.42 H new ATOM 0 HE22 GLN A 104 10.153 6.159 -16.700 1.00 13.42 H new ATOM 1437 N LYS A 105 5.468 7.535 -13.355 1.00 72.13 N ATOM 1438 CA LYS A 105 4.250 8.274 -13.651 1.00 1.34 C ATOM 1439 C LYS A 105 3.504 8.486 -12.358 1.00 65.24 C ATOM 1440 O LYS A 105 3.754 7.781 -11.373 1.00 24.45 O ATOM 1441 CB LYS A 105 3.340 7.558 -14.668 1.00 61.55 C ATOM 1442 CG LYS A 105 3.916 7.444 -16.064 1.00 51.13 C ATOM 1443 CD LYS A 105 4.152 8.826 -16.648 1.00 34.31 C ATOM 1444 CE LYS A 105 4.701 8.758 -18.050 1.00 21.23 C ATOM 1445 NZ LYS A 105 4.979 10.106 -18.581 1.00 42.21 N ATOM 0 H LYS A 105 5.357 6.904 -12.561 1.00 72.13 H new ATOM 0 HA LYS A 105 4.533 9.222 -14.108 1.00 1.34 H new ATOM 0 HB2 LYS A 105 3.122 6.557 -14.297 1.00 61.55 H new ATOM 0 HB3 LYS A 105 2.391 8.091 -14.724 1.00 61.55 H new ATOM 0 HG2 LYS A 105 4.853 6.889 -16.034 1.00 51.13 H new ATOM 0 HG3 LYS A 105 3.233 6.883 -16.702 1.00 51.13 H new ATOM 0 HD2 LYS A 105 3.215 9.383 -16.652 1.00 34.31 H new ATOM 0 HD3 LYS A 105 4.847 9.375 -16.012 1.00 34.31 H new ATOM 0 HE2 LYS A 105 5.616 8.166 -18.056 1.00 21.23 H new ATOM 0 HE3 LYS A 105 3.988 8.249 -18.698 1.00 21.23 H new ATOM 0 HZ1 LYS A 105 5.356 10.028 -19.547 1.00 42.21 H new ATOM 0 HZ2 LYS A 105 4.100 10.661 -18.596 1.00 42.21 H new ATOM 0 HZ3 LYS A 105 5.678 10.581 -17.974 1.00 42.21 H new ATOM 1459 N TYR A 106 2.602 9.423 -12.344 1.00 0.33 N ATOM 1460 CA TYR A 106 1.862 9.737 -11.147 1.00 63.21 C ATOM 1461 C TYR A 106 0.396 9.902 -11.468 1.00 11.43 C ATOM 1462 O TYR A 106 0.024 9.989 -12.638 1.00 50.31 O ATOM 1463 CB TYR A 106 2.421 10.982 -10.447 1.00 62.54 C ATOM 1464 CG TYR A 106 2.418 12.246 -11.284 1.00 42.24 C ATOM 1465 CD1 TYR A 106 3.479 12.553 -12.126 1.00 20.21 C ATOM 1466 CD2 TYR A 106 1.357 13.136 -11.218 1.00 14.04 C ATOM 1467 CE1 TYR A 106 3.481 13.715 -12.876 1.00 44.01 C ATOM 1468 CE2 TYR A 106 1.349 14.294 -11.967 1.00 0.31 C ATOM 1469 CZ TYR A 106 2.414 14.579 -12.792 1.00 42.44 C ATOM 1470 OH TYR A 106 2.408 15.742 -13.534 1.00 32.44 O ATOM 0 H TYR A 106 2.356 9.991 -13.155 1.00 0.33 H new ATOM 0 HA TYR A 106 1.973 8.904 -10.453 1.00 63.21 H new ATOM 0 HB2 TYR A 106 1.841 11.162 -9.542 1.00 62.54 H new ATOM 0 HB3 TYR A 106 3.444 10.775 -10.133 1.00 62.54 H new ATOM 0 HD1 TYR A 106 4.316 11.874 -12.196 1.00 20.21 H new ATOM 0 HD2 TYR A 106 0.522 12.919 -10.569 1.00 14.04 H new ATOM 0 HE1 TYR A 106 4.315 13.943 -13.523 1.00 44.01 H new ATOM 0 HE2 TYR A 106 0.512 14.974 -11.907 1.00 0.31 H new ATOM 0 HH TYR A 106 1.581 16.238 -13.359 1.00 32.44 H new ATOM 1480 N GLY A 107 -0.430 9.906 -10.438 1.00 73.13 N ATOM 1481 CA GLY A 107 -1.857 10.006 -10.628 1.00 74.52 C ATOM 1482 C GLY A 107 -2.276 11.324 -11.233 1.00 50.34 C ATOM 1483 O GLY A 107 -2.310 12.349 -10.549 1.00 42.21 O ATOM 0 H GLY A 107 -0.133 9.841 -9.464 1.00 73.13 H new ATOM 0 HA2 GLY A 107 -2.191 9.193 -11.273 1.00 74.52 H new ATOM 0 HA3 GLY A 107 -2.357 9.877 -9.668 1.00 74.52 H new ATOM 1487 N HIS A 108 -2.563 11.303 -12.515 1.00 51.33 N ATOM 1488 CA HIS A 108 -3.060 12.464 -13.215 1.00 4.15 C ATOM 1489 C HIS A 108 -4.551 12.301 -13.507 1.00 2.41 C ATOM 1490 O HIS A 108 -4.914 11.723 -14.553 1.00 11.22 O ATOM 1491 CB HIS A 108 -2.223 12.753 -14.491 1.00 2.24 C ATOM 1492 CG HIS A 108 -2.116 11.606 -15.466 1.00 24.33 C ATOM 1493 ND1 HIS A 108 -1.453 10.430 -15.176 1.00 22.32 N ATOM 1494 CD2 HIS A 108 -2.593 11.459 -16.725 1.00 64.33 C ATOM 1495 CE1 HIS A 108 -1.529 9.616 -16.207 1.00 3.42 C ATOM 1496 NE2 HIS A 108 -2.213 10.214 -17.160 1.00 45.14 N ATOM 1497 OXT HIS A 108 -5.361 12.727 -12.659 1.00 2.41 O ATOM 0 H HIS A 108 -2.458 10.476 -13.103 1.00 51.33 H new ATOM 0 HA HIS A 108 -2.948 13.340 -12.577 1.00 4.15 H new ATOM 0 HB2 HIS A 108 -2.661 13.607 -15.007 1.00 2.24 H new ATOM 0 HB3 HIS A 108 -1.218 13.045 -14.188 1.00 2.24 H new ATOM 0 HD1 HIS A 108 -0.977 10.224 -14.298 1.00 22.32 H new ATOM 0 HD2 HIS A 108 -3.165 12.186 -17.282 1.00 64.33 H new ATOM 0 HE1 HIS A 108 -1.103 8.625 -16.262 1.00 3.42 H new TER 1505 HIS A 108 HETATM 1506 ZN ZN A 109 -2.488 3.028 -0.631 1.00 34.14 ZN HETATM 1507 ZN ZN A 110 -6.573 7.294 -0.669 1.00 74.21 ZN HETATM 1508 ZN ZN A 111 11.594 1.210 -5.428 1.00 43.31 ZN