USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 448 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 41 HIS HD1 : A 41 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 47 HIS HE2 : A 47 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 13 ASN : amide:sc= -3.07! K(o=-3.7!,f=-0.99) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.625 K(o=-3.7,f=-0.99) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.0803 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -150:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 45:sc= 1.3 USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= 1.23 (180deg=1.15) USER MOD Single : A 22 GLN : amide:sc= -1.13! C(o=-1.1!,f=-0.65!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -2.71! C(o=-2.7!,f=-3.8!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -0.433 K(o=-0.43,f=-1.3) USER MOD Single : A 56 THR OG1 : rot 44:sc= 0.839 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.216 -26.947 3.650 1.00 0.00 N ATOM 2 CA GLY A 1 -16.596 -25.671 3.347 1.00 0.00 C ATOM 3 C GLY A 1 -15.570 -25.774 2.236 1.00 0.00 C ATOM 4 O GLY A 1 -15.108 -26.867 1.908 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.221 -26.917 3.383 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.738 -27.701 3.116 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.134 -27.140 4.669 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.366 -24.955 3.061 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.117 -25.281 4.245 1.00 0.00 H new ATOM 8 N SER A 2 -15.212 -24.633 1.655 1.00 0.00 N ATOM 9 CA SER A 2 -14.238 -24.600 0.570 1.00 0.00 C ATOM 10 C SER A 2 -13.336 -23.376 0.687 1.00 0.00 C ATOM 11 O SER A 2 -13.562 -22.502 1.525 1.00 0.00 O ATOM 12 CB SER A 2 -14.950 -24.596 -0.784 1.00 0.00 C ATOM 13 OG SER A 2 -14.076 -25.004 -1.821 1.00 0.00 O ATOM 0 H SER A 2 -15.582 -23.719 1.918 1.00 0.00 H new ATOM 0 HA SER A 2 -13.619 -25.494 0.644 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.812 -25.263 -0.747 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.329 -23.596 -0.996 1.00 0.00 H new ATOM 0 HG SER A 2 -14.556 -24.995 -2.676 1.00 0.00 H new ATOM 19 N SER A 3 -12.312 -23.320 -0.158 1.00 0.00 N ATOM 20 CA SER A 3 -11.372 -22.204 -0.148 1.00 0.00 C ATOM 21 C SER A 3 -12.111 -20.873 -0.051 1.00 0.00 C ATOM 22 O SER A 3 -13.312 -20.796 -0.304 1.00 0.00 O ATOM 23 CB SER A 3 -10.505 -22.229 -1.409 1.00 0.00 C ATOM 24 OG SER A 3 -9.538 -23.263 -1.342 1.00 0.00 O ATOM 0 H SER A 3 -12.112 -24.034 -0.858 1.00 0.00 H new ATOM 0 HA SER A 3 -10.731 -22.308 0.727 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.136 -22.373 -2.286 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.006 -21.267 -1.530 1.00 0.00 H new ATOM 0 HG SER A 3 -8.998 -23.259 -2.160 1.00 0.00 H new ATOM 30 N GLY A 4 -11.381 -19.824 0.317 1.00 0.00 N ATOM 31 CA GLY A 4 -11.982 -18.509 0.442 1.00 0.00 C ATOM 32 C GLY A 4 -11.355 -17.494 -0.493 1.00 0.00 C ATOM 33 O GLY A 4 -10.796 -17.856 -1.529 1.00 0.00 O ATOM 0 H GLY A 4 -10.384 -19.862 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.050 -18.580 0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.880 -18.163 1.470 1.00 0.00 H new ATOM 37 N SER A 5 -11.449 -16.219 -0.129 1.00 0.00 N ATOM 38 CA SER A 5 -10.891 -15.148 -0.946 1.00 0.00 C ATOM 39 C SER A 5 -10.226 -14.089 -0.072 1.00 0.00 C ATOM 40 O SER A 5 -10.534 -13.963 1.113 1.00 0.00 O ATOM 41 CB SER A 5 -11.985 -14.507 -1.801 1.00 0.00 C ATOM 42 OG SER A 5 -13.081 -14.096 -1.002 1.00 0.00 O ATOM 0 H SER A 5 -11.906 -15.903 0.726 1.00 0.00 H new ATOM 0 HA SER A 5 -10.135 -15.580 -1.601 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.578 -13.648 -2.335 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.326 -15.218 -2.554 1.00 0.00 H new ATOM 0 HG SER A 5 -13.906 -14.143 -1.529 1.00 0.00 H new ATOM 48 N SER A 6 -9.311 -13.329 -0.667 1.00 0.00 N ATOM 49 CA SER A 6 -8.599 -12.282 0.057 1.00 0.00 C ATOM 50 C SER A 6 -9.103 -10.901 -0.350 1.00 0.00 C ATOM 51 O SER A 6 -9.481 -10.091 0.496 1.00 0.00 O ATOM 52 CB SER A 6 -7.095 -12.386 -0.203 1.00 0.00 C ATOM 53 OG SER A 6 -6.357 -11.692 0.788 1.00 0.00 O ATOM 0 H SER A 6 -9.046 -13.419 -1.648 1.00 0.00 H new ATOM 0 HA SER A 6 -8.787 -12.418 1.122 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.797 -13.434 -0.216 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.864 -11.977 -1.186 1.00 0.00 H new ATOM 0 HG SER A 6 -5.399 -11.775 0.600 1.00 0.00 H new ATOM 59 N GLY A 7 -9.104 -10.639 -1.654 1.00 0.00 N ATOM 60 CA GLY A 7 -9.563 -9.355 -2.152 1.00 0.00 C ATOM 61 C GLY A 7 -10.912 -9.447 -2.836 1.00 0.00 C ATOM 62 O GLY A 7 -11.085 -10.218 -3.781 1.00 0.00 O ATOM 0 H GLY A 7 -8.795 -11.293 -2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.626 -8.649 -1.324 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.830 -8.958 -2.854 1.00 0.00 H new ATOM 66 N ARG A 8 -11.871 -8.662 -2.358 1.00 0.00 N ATOM 67 CA ARG A 8 -13.213 -8.660 -2.928 1.00 0.00 C ATOM 68 C ARG A 8 -13.232 -7.935 -4.271 1.00 0.00 C ATOM 69 O ARG A 8 -13.668 -8.488 -5.281 1.00 0.00 O ATOM 70 CB ARG A 8 -14.199 -7.997 -1.964 1.00 0.00 C ATOM 71 CG ARG A 8 -15.656 -8.202 -2.347 1.00 0.00 C ATOM 72 CD ARG A 8 -16.073 -9.656 -2.193 1.00 0.00 C ATOM 73 NE ARG A 8 -15.727 -10.452 -3.369 1.00 0.00 N ATOM 74 CZ ARG A 8 -15.588 -11.773 -3.347 1.00 0.00 C ATOM 75 NH1 ARG A 8 -15.764 -12.443 -2.217 1.00 0.00 N ATOM 76 NH2 ARG A 8 -15.272 -12.426 -4.458 1.00 0.00 N ATOM 0 H ARG A 8 -11.744 -8.019 -1.577 1.00 0.00 H new ATOM 0 HA ARG A 8 -13.514 -9.695 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -14.036 -8.393 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.990 -6.928 -1.922 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -16.290 -7.572 -1.722 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -15.810 -7.885 -3.379 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.590 -10.080 -1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -17.148 -9.709 -2.023 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.585 -9.967 -4.255 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -16.007 -11.944 -1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.657 -13.457 -2.203 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -15.136 -11.914 -5.329 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.165 -13.440 -4.441 1.00 0.00 H new ATOM 90 N LYS A 9 -12.758 -6.694 -4.274 1.00 0.00 N ATOM 91 CA LYS A 9 -12.719 -5.893 -5.491 1.00 0.00 C ATOM 92 C LYS A 9 -11.281 -5.642 -5.933 1.00 0.00 C ATOM 93 O LYS A 9 -10.630 -4.710 -5.458 1.00 0.00 O ATOM 94 CB LYS A 9 -13.436 -4.559 -5.271 1.00 0.00 C ATOM 95 CG LYS A 9 -14.892 -4.710 -4.865 1.00 0.00 C ATOM 96 CD LYS A 9 -15.808 -4.746 -6.076 1.00 0.00 C ATOM 97 CE LYS A 9 -16.039 -6.169 -6.559 1.00 0.00 C ATOM 98 NZ LYS A 9 -17.376 -6.330 -7.196 1.00 0.00 N ATOM 0 H LYS A 9 -12.395 -6.221 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.230 -6.449 -6.277 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.909 -3.996 -4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.382 -3.972 -6.188 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.016 -5.625 -4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -15.177 -3.882 -4.216 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -16.764 -4.287 -5.824 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.372 -4.154 -6.881 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.262 -6.440 -7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.953 -6.856 -5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.494 -7.314 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -18.119 -6.096 -6.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.449 -5.693 -8.015 1.00 0.00 H new ATOM 112 N ILE A 10 -10.792 -6.478 -6.842 1.00 0.00 N ATOM 113 CA ILE A 10 -9.431 -6.344 -7.348 1.00 0.00 C ATOM 114 C ILE A 10 -9.068 -4.879 -7.570 1.00 0.00 C ATOM 115 O ILE A 10 -7.914 -4.483 -7.404 1.00 0.00 O ATOM 116 CB ILE A 10 -9.244 -7.113 -8.670 1.00 0.00 C ATOM 117 CG1 ILE A 10 -10.240 -6.615 -9.720 1.00 0.00 C ATOM 118 CG2 ILE A 10 -9.410 -8.607 -8.441 1.00 0.00 C ATOM 119 CD1 ILE A 10 -10.025 -7.219 -11.090 1.00 0.00 C ATOM 0 H ILE A 10 -11.317 -7.255 -7.243 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.770 -6.769 -6.592 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.235 -6.932 -9.039 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.252 -6.843 -9.386 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.165 -5.530 -9.794 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -9.275 -9.137 -9.384 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.666 -8.950 -7.722 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.409 -8.807 -8.052 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.766 -6.821 -11.783 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.025 -6.969 -11.445 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.129 -8.302 -11.030 1.00 0.00 H new ATOM 131 N PHE A 11 -10.062 -4.079 -7.943 1.00 0.00 N ATOM 132 CA PHE A 11 -9.848 -2.657 -8.186 1.00 0.00 C ATOM 133 C PHE A 11 -8.971 -2.045 -7.097 1.00 0.00 C ATOM 134 O PHE A 11 -8.028 -1.307 -7.384 1.00 0.00 O ATOM 135 CB PHE A 11 -11.188 -1.922 -8.251 1.00 0.00 C ATOM 136 CG PHE A 11 -12.052 -2.352 -9.401 1.00 0.00 C ATOM 137 CD1 PHE A 11 -11.568 -2.321 -10.699 1.00 0.00 C ATOM 138 CD2 PHE A 11 -13.350 -2.787 -9.185 1.00 0.00 C ATOM 139 CE1 PHE A 11 -12.361 -2.716 -11.760 1.00 0.00 C ATOM 140 CE2 PHE A 11 -14.147 -3.184 -10.242 1.00 0.00 C ATOM 141 CZ PHE A 11 -13.652 -3.147 -11.531 1.00 0.00 C ATOM 0 H PHE A 11 -11.023 -4.391 -8.083 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.336 -2.550 -9.142 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -11.729 -2.086 -7.319 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -11.002 -0.851 -8.327 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.559 -1.984 -10.884 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -13.743 -2.816 -8.179 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -11.971 -2.687 -12.767 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -15.156 -3.523 -10.060 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.274 -3.455 -12.358 1.00 0.00 H new ATOM 151 N THR A 12 -9.289 -2.357 -5.844 1.00 0.00 N ATOM 152 CA THR A 12 -8.533 -1.838 -4.712 1.00 0.00 C ATOM 153 C THR A 12 -7.119 -2.407 -4.687 1.00 0.00 C ATOM 154 O THR A 12 -6.868 -3.444 -4.076 1.00 0.00 O ATOM 155 CB THR A 12 -9.228 -2.162 -3.376 1.00 0.00 C ATOM 156 OG1 THR A 12 -9.382 -3.579 -3.235 1.00 0.00 O ATOM 157 CG2 THR A 12 -10.591 -1.490 -3.297 1.00 0.00 C ATOM 0 H THR A 12 -10.066 -2.967 -5.588 1.00 0.00 H new ATOM 0 HA THR A 12 -8.484 -0.756 -4.835 1.00 0.00 H new ATOM 0 HB THR A 12 -8.605 -1.781 -2.567 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.546 -4.025 -3.485 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.062 -1.734 -2.345 1.00 0.00 H new ATOM 0 HG22 THR A 12 -10.469 -0.410 -3.376 1.00 0.00 H new ATOM 0 HG23 THR A 12 -11.219 -1.845 -4.114 1.00 0.00 H new ATOM 165 N ASN A 13 -6.199 -1.720 -5.356 1.00 0.00 N ATOM 166 CA ASN A 13 -4.808 -2.157 -5.410 1.00 0.00 C ATOM 167 C ASN A 13 -4.167 -2.104 -4.027 1.00 0.00 C ATOM 168 O ASN A 13 -4.751 -1.579 -3.078 1.00 0.00 O ATOM 169 CB ASN A 13 -4.015 -1.286 -6.386 1.00 0.00 C ATOM 170 CG ASN A 13 -4.525 0.142 -6.432 1.00 0.00 C ATOM 171 OD1 ASN A 13 -3.937 1.042 -5.833 1.00 0.00 O ATOM 172 ND2 ASN A 13 -5.625 0.354 -7.144 1.00 0.00 N ATOM 0 H ASN A 13 -6.391 -0.859 -5.868 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.791 -3.189 -5.759 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.964 -1.285 -6.096 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.070 -1.721 -7.384 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.016 1.294 -7.211 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.079 -0.423 -7.624 1.00 0.00 H new ATOM 179 N LYS A 14 -2.961 -2.651 -3.918 1.00 0.00 N ATOM 180 CA LYS A 14 -2.238 -2.665 -2.652 1.00 0.00 C ATOM 181 C LYS A 14 -0.849 -2.054 -2.812 1.00 0.00 C ATOM 182 O LYS A 14 -0.055 -2.499 -3.641 1.00 0.00 O ATOM 183 CB LYS A 14 -2.118 -4.097 -2.126 1.00 0.00 C ATOM 184 CG LYS A 14 -1.168 -4.235 -0.948 1.00 0.00 C ATOM 185 CD LYS A 14 -0.502 -5.600 -0.926 1.00 0.00 C ATOM 186 CE LYS A 14 0.667 -5.634 0.046 1.00 0.00 C ATOM 187 NZ LYS A 14 1.901 -5.052 -0.549 1.00 0.00 N ATOM 0 H LYS A 14 -2.463 -3.091 -4.692 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.799 -2.066 -1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.106 -4.450 -1.829 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.778 -4.745 -2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.405 -3.458 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.715 -4.081 -0.018 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.233 -6.358 -0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.152 -5.851 -1.927 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.404 -5.083 0.949 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.860 -6.664 0.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.691 -5.155 0.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.128 -5.550 -1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.747 -4.043 -0.750 1.00 0.00 H new ATOM 201 N CYS A 15 -0.563 -1.032 -2.013 1.00 0.00 N ATOM 202 CA CYS A 15 0.730 -0.359 -2.064 1.00 0.00 C ATOM 203 C CYS A 15 1.871 -1.372 -2.055 1.00 0.00 C ATOM 204 O CYS A 15 1.840 -2.349 -1.308 1.00 0.00 O ATOM 205 CB CYS A 15 0.876 0.601 -0.882 1.00 0.00 C ATOM 206 SG CYS A 15 2.347 1.672 -0.972 1.00 0.00 S ATOM 0 H CYS A 15 -1.209 -0.651 -1.322 1.00 0.00 H new ATOM 0 HA CYS A 15 0.779 0.209 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.014 1.228 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.917 0.021 0.040 1.00 0.00 H new ATOM 211 N GLU A 16 2.876 -1.131 -2.891 1.00 0.00 N ATOM 212 CA GLU A 16 4.026 -2.023 -2.979 1.00 0.00 C ATOM 213 C GLU A 16 5.118 -1.601 -1.999 1.00 0.00 C ATOM 214 O GLU A 16 6.278 -1.987 -2.143 1.00 0.00 O ATOM 215 CB GLU A 16 4.582 -2.035 -4.405 1.00 0.00 C ATOM 216 CG GLU A 16 3.653 -2.687 -5.415 1.00 0.00 C ATOM 217 CD GLU A 16 4.383 -3.171 -6.652 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.579 -3.512 -6.540 1.00 0.00 O ATOM 219 OE2 GLU A 16 3.758 -3.209 -7.732 1.00 0.00 O ATOM 0 H GLU A 16 2.917 -0.326 -3.516 1.00 0.00 H new ATOM 0 HA GLU A 16 3.695 -3.028 -2.717 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.782 -1.010 -4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.537 -2.561 -4.409 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.145 -3.529 -4.945 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.883 -1.973 -5.708 1.00 0.00 H new ATOM 226 N ARG A 17 4.737 -0.806 -1.005 1.00 0.00 N ATOM 227 CA ARG A 17 5.683 -0.330 -0.003 1.00 0.00 C ATOM 228 C ARG A 17 5.691 -1.247 1.217 1.00 0.00 C ATOM 229 O ARG A 17 4.658 -1.465 1.849 1.00 0.00 O ATOM 230 CB ARG A 17 5.333 1.098 0.422 1.00 0.00 C ATOM 231 CG ARG A 17 6.177 1.613 1.577 1.00 0.00 C ATOM 232 CD ARG A 17 7.481 2.221 1.085 1.00 0.00 C ATOM 233 NE ARG A 17 8.455 2.371 2.163 1.00 0.00 N ATOM 234 CZ ARG A 17 9.283 1.405 2.544 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.255 0.226 1.939 1.00 0.00 N ATOM 236 NH2 ARG A 17 10.142 1.618 3.533 1.00 0.00 N ATOM 0 H ARG A 17 3.780 -0.478 -0.872 1.00 0.00 H new ATOM 0 HA ARG A 17 6.678 -0.337 -0.448 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.457 1.763 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.281 1.136 0.706 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.614 2.360 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.392 0.795 2.265 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.902 1.591 0.301 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.281 3.195 0.639 1.00 0.00 H new ATOM 0 HE ARG A 17 8.502 3.266 2.650 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.596 0.059 1.178 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.892 -0.514 2.234 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.167 2.524 4.001 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.778 0.876 3.825 1.00 0.00 H new ATOM 250 N ALA A 18 6.863 -1.783 1.540 1.00 0.00 N ATOM 251 CA ALA A 18 7.006 -2.675 2.684 1.00 0.00 C ATOM 252 C ALA A 18 6.359 -2.079 3.929 1.00 0.00 C ATOM 253 O ALA A 18 6.519 -0.894 4.216 1.00 0.00 O ATOM 254 CB ALA A 18 8.476 -2.973 2.941 1.00 0.00 C ATOM 0 H ALA A 18 7.728 -1.615 1.025 1.00 0.00 H new ATOM 0 HA ALA A 18 6.493 -3.608 2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.568 -3.640 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.910 -3.450 2.062 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.005 -2.043 3.147 1.00 0.00 H new ATOM 260 N GLY A 19 5.627 -2.910 4.666 1.00 0.00 N ATOM 261 CA GLY A 19 4.967 -2.446 5.872 1.00 0.00 C ATOM 262 C GLY A 19 3.674 -1.711 5.578 1.00 0.00 C ATOM 263 O GLY A 19 2.676 -1.890 6.278 1.00 0.00 O ATOM 0 H GLY A 19 5.480 -3.896 4.449 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.758 -3.298 6.519 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.640 -1.787 6.420 1.00 0.00 H new ATOM 267 N CYS A 20 3.689 -0.881 4.541 1.00 0.00 N ATOM 268 CA CYS A 20 2.510 -0.114 4.157 1.00 0.00 C ATOM 269 C CYS A 20 1.440 -1.024 3.560 1.00 0.00 C ATOM 270 O CYS A 20 1.683 -1.719 2.574 1.00 0.00 O ATOM 271 CB CYS A 20 2.889 0.975 3.151 1.00 0.00 C ATOM 272 SG CYS A 20 1.610 2.251 2.919 1.00 0.00 S ATOM 0 H CYS A 20 4.506 -0.722 3.951 1.00 0.00 H new ATOM 0 HA CYS A 20 2.104 0.355 5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.810 1.455 3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.100 0.508 2.189 1.00 0.00 H new ATOM 277 N ARG A 21 0.257 -1.012 4.165 1.00 0.00 N ATOM 278 CA ARG A 21 -0.849 -1.837 3.694 1.00 0.00 C ATOM 279 C ARG A 21 -1.981 -0.969 3.152 1.00 0.00 C ATOM 280 O ARG A 21 -3.153 -1.331 3.248 1.00 0.00 O ATOM 281 CB ARG A 21 -1.371 -2.724 4.826 1.00 0.00 C ATOM 282 CG ARG A 21 -0.519 -3.958 5.074 1.00 0.00 C ATOM 283 CD ARG A 21 -0.731 -5.007 3.994 1.00 0.00 C ATOM 284 NE ARG A 21 -1.888 -5.853 4.273 1.00 0.00 N ATOM 285 CZ ARG A 21 -2.054 -7.065 3.755 1.00 0.00 C ATOM 286 NH1 ARG A 21 -1.141 -7.571 2.937 1.00 0.00 N ATOM 287 NH2 ARG A 21 -3.134 -7.775 4.056 1.00 0.00 N ATOM 0 H ARG A 21 0.040 -0.441 4.982 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.479 -2.470 2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.421 -2.137 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.389 -3.036 4.592 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.533 -3.675 5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.765 -4.382 6.048 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.866 -4.514 3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.161 -5.628 3.912 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.608 -5.494 4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.309 -7.029 2.704 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.271 -8.502 2.541 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.838 -7.390 4.686 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.260 -8.705 3.657 1.00 0.00 H new ATOM 301 N GLN A 22 -1.621 0.177 2.582 1.00 0.00 N ATOM 302 CA GLN A 22 -2.606 1.096 2.026 1.00 0.00 C ATOM 303 C GLN A 22 -3.380 0.440 0.887 1.00 0.00 C ATOM 304 O GLN A 22 -2.873 -0.458 0.215 1.00 0.00 O ATOM 305 CB GLN A 22 -1.922 2.370 1.526 1.00 0.00 C ATOM 306 CG GLN A 22 -1.845 3.469 2.573 1.00 0.00 C ATOM 307 CD GLN A 22 -3.127 3.609 3.368 1.00 0.00 C ATOM 308 OE1 GLN A 22 -4.072 4.269 2.934 1.00 0.00 O ATOM 309 NE2 GLN A 22 -3.168 2.987 4.541 1.00 0.00 N ATOM 0 H GLN A 22 -0.654 0.491 2.493 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.309 1.357 2.817 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.913 2.125 1.194 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.462 2.745 0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.021 3.259 3.254 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.620 4.417 2.083 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.362 2.451 4.862 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.005 3.046 5.120 1.00 0.00 H new ATOM 318 N ARG A 23 -4.611 0.895 0.676 1.00 0.00 N ATOM 319 CA ARG A 23 -5.456 0.351 -0.380 1.00 0.00 C ATOM 320 C ARG A 23 -6.137 1.470 -1.162 1.00 0.00 C ATOM 321 O ARG A 23 -7.231 1.910 -0.810 1.00 0.00 O ATOM 322 CB ARG A 23 -6.510 -0.586 0.212 1.00 0.00 C ATOM 323 CG ARG A 23 -6.015 -2.009 0.417 1.00 0.00 C ATOM 324 CD ARG A 23 -7.108 -2.904 0.978 1.00 0.00 C ATOM 325 NE ARG A 23 -8.237 -3.030 0.061 1.00 0.00 N ATOM 326 CZ ARG A 23 -9.406 -3.562 0.402 1.00 0.00 C ATOM 327 NH1 ARG A 23 -9.597 -4.014 1.634 1.00 0.00 N ATOM 328 NH2 ARG A 23 -10.385 -3.642 -0.489 1.00 0.00 N ATOM 0 H ARG A 23 -5.045 1.639 1.222 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.821 -0.213 -1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.844 -0.185 1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.379 -0.604 -0.446 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.664 -2.413 -0.532 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.163 -2.004 1.096 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.697 -3.892 1.185 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.456 -2.499 1.928 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.122 -2.691 -0.894 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.846 -3.954 2.322 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.495 -4.422 1.894 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.241 -3.295 -1.437 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.282 -4.051 -0.226 1.00 0.00 H new ATOM 342 N GLU A 24 -5.481 1.927 -2.225 1.00 0.00 N ATOM 343 CA GLU A 24 -6.023 2.996 -3.055 1.00 0.00 C ATOM 344 C GLU A 24 -6.960 2.434 -4.121 1.00 0.00 C ATOM 345 O GLU A 24 -6.615 1.489 -4.830 1.00 0.00 O ATOM 346 CB GLU A 24 -4.890 3.781 -3.719 1.00 0.00 C ATOM 347 CG GLU A 24 -4.107 4.654 -2.753 1.00 0.00 C ATOM 348 CD GLU A 24 -3.730 3.922 -1.479 1.00 0.00 C ATOM 349 OE1 GLU A 24 -2.945 2.955 -1.562 1.00 0.00 O ATOM 350 OE2 GLU A 24 -4.220 4.316 -0.401 1.00 0.00 O ATOM 0 H GLU A 24 -4.574 1.574 -2.531 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.592 3.668 -2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.206 3.080 -4.198 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.307 4.409 -4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.202 5.011 -3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.700 5.533 -2.501 1.00 0.00 H new ATOM 357 N MET A 25 -8.146 3.024 -4.228 1.00 0.00 N ATOM 358 CA MET A 25 -9.133 2.584 -5.207 1.00 0.00 C ATOM 359 C MET A 25 -8.576 2.686 -6.624 1.00 0.00 C ATOM 360 O MET A 25 -8.789 1.799 -7.450 1.00 0.00 O ATOM 361 CB MET A 25 -10.410 3.418 -5.087 1.00 0.00 C ATOM 362 CG MET A 25 -11.594 2.828 -5.836 1.00 0.00 C ATOM 363 SD MET A 25 -12.888 4.042 -6.157 1.00 0.00 S ATOM 364 CE MET A 25 -13.892 3.160 -7.349 1.00 0.00 C ATOM 0 H MET A 25 -8.447 3.808 -3.649 1.00 0.00 H new ATOM 0 HA MET A 25 -9.370 1.540 -5.003 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.671 3.519 -4.033 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.215 4.422 -5.465 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.249 2.411 -6.782 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.010 2.003 -5.258 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.736 3.783 -7.646 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.290 2.922 -8.226 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.262 2.237 -6.902 1.00 0.00 H new ATOM 374 N MET A 26 -7.862 3.773 -6.897 1.00 0.00 N ATOM 375 CA MET A 26 -7.274 3.990 -8.214 1.00 0.00 C ATOM 376 C MET A 26 -5.825 3.516 -8.247 1.00 0.00 C ATOM 377 O MET A 26 -5.104 3.621 -7.254 1.00 0.00 O ATOM 378 CB MET A 26 -7.348 5.471 -8.591 1.00 0.00 C ATOM 379 CG MET A 26 -6.354 6.340 -7.838 1.00 0.00 C ATOM 380 SD MET A 26 -5.901 7.828 -8.750 1.00 0.00 S ATOM 381 CE MET A 26 -6.773 9.080 -7.812 1.00 0.00 C ATOM 0 H MET A 26 -7.677 4.517 -6.224 1.00 0.00 H new ATOM 0 HA MET A 26 -7.844 3.409 -8.939 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.170 5.574 -9.661 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.357 5.837 -8.398 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.781 6.624 -6.876 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.456 5.759 -7.629 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.591 10.059 -8.255 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.842 8.868 -7.828 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.418 9.076 -6.782 1.00 0.00 H new ATOM 391 N LYS A 27 -5.403 2.995 -9.394 1.00 0.00 N ATOM 392 CA LYS A 27 -4.040 2.506 -9.557 1.00 0.00 C ATOM 393 C LYS A 27 -3.050 3.665 -9.625 1.00 0.00 C ATOM 394 O LYS A 27 -3.248 4.619 -10.378 1.00 0.00 O ATOM 395 CB LYS A 27 -3.930 1.653 -10.823 1.00 0.00 C ATOM 396 CG LYS A 27 -2.740 0.709 -10.820 1.00 0.00 C ATOM 397 CD LYS A 27 -2.937 -0.441 -11.793 1.00 0.00 C ATOM 398 CE LYS A 27 -2.836 0.027 -13.237 1.00 0.00 C ATOM 399 NZ LYS A 27 -1.423 0.089 -13.702 1.00 0.00 N ATOM 0 H LYS A 27 -5.987 2.901 -10.225 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.795 1.892 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.844 1.071 -10.939 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.859 2.311 -11.689 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.837 1.260 -11.084 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.590 0.315 -9.815 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.188 -1.210 -11.605 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.912 -0.898 -11.625 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.400 -0.650 -13.879 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.293 1.012 -13.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.397 0.412 -14.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.890 0.754 -13.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.994 -0.856 -13.635 1.00 0.00 H new ATOM 413 N LEU A 28 -1.985 3.574 -8.836 1.00 0.00 N ATOM 414 CA LEU A 28 -0.963 4.615 -8.808 1.00 0.00 C ATOM 415 C LEU A 28 0.430 4.014 -8.964 1.00 0.00 C ATOM 416 O LEU A 28 1.031 3.551 -7.994 1.00 0.00 O ATOM 417 CB LEU A 28 -1.048 5.405 -7.501 1.00 0.00 C ATOM 418 CG LEU A 28 -2.320 6.228 -7.294 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.633 6.364 -5.813 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.178 7.599 -7.940 1.00 0.00 C ATOM 0 H LEU A 28 -1.807 2.791 -8.208 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.143 5.290 -9.645 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.953 4.705 -6.670 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.192 6.078 -7.451 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.149 5.707 -7.772 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.541 6.953 -5.686 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.778 5.375 -5.379 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.804 6.862 -5.310 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.092 8.172 -7.783 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.337 8.128 -7.491 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.003 7.481 -9.009 1.00 0.00 H new ATOM 432 N THR A 29 0.941 4.028 -10.192 1.00 0.00 N ATOM 433 CA THR A 29 2.263 3.486 -10.475 1.00 0.00 C ATOM 434 C THR A 29 3.300 4.597 -10.590 1.00 0.00 C ATOM 435 O THR A 29 3.080 5.597 -11.274 1.00 0.00 O ATOM 436 CB THR A 29 2.266 2.660 -11.775 1.00 0.00 C ATOM 437 OG1 THR A 29 1.218 1.685 -11.739 1.00 0.00 O ATOM 438 CG2 THR A 29 3.605 1.966 -11.974 1.00 0.00 C ATOM 0 H THR A 29 0.458 4.409 -11.006 1.00 0.00 H new ATOM 0 HA THR A 29 2.522 2.836 -9.640 1.00 0.00 H new ATOM 0 HB THR A 29 2.100 3.340 -12.611 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.226 1.165 -12.570 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.582 1.389 -12.899 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.397 2.713 -12.032 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.797 1.298 -11.134 1.00 0.00 H new ATOM 446 N CYS A 30 4.432 4.416 -9.918 1.00 0.00 N ATOM 447 CA CYS A 30 5.504 5.404 -9.944 1.00 0.00 C ATOM 448 C CYS A 30 5.991 5.640 -11.371 1.00 0.00 C ATOM 449 O CYS A 30 5.691 4.862 -12.276 1.00 0.00 O ATOM 450 CB CYS A 30 6.669 4.947 -9.065 1.00 0.00 C ATOM 451 SG CYS A 30 7.875 6.259 -8.687 1.00 0.00 S ATOM 0 H CYS A 30 4.631 3.594 -9.348 1.00 0.00 H new ATOM 0 HA CYS A 30 5.109 6.342 -9.553 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.272 4.553 -8.130 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.185 4.126 -9.563 1.00 0.00 H new ATOM 456 N GLU A 31 6.745 6.718 -11.563 1.00 0.00 N ATOM 457 CA GLU A 31 7.273 7.056 -12.880 1.00 0.00 C ATOM 458 C GLU A 31 8.750 6.688 -12.984 1.00 0.00 C ATOM 459 O GLU A 31 9.314 6.646 -14.077 1.00 0.00 O ATOM 460 CB GLU A 31 7.087 8.548 -13.161 1.00 0.00 C ATOM 461 CG GLU A 31 8.067 9.435 -12.412 1.00 0.00 C ATOM 462 CD GLU A 31 7.545 9.867 -11.056 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.284 8.984 -10.212 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.399 11.088 -10.838 1.00 0.00 O ATOM 0 H GLU A 31 7.004 7.372 -10.824 1.00 0.00 H new ATOM 0 HA GLU A 31 6.720 6.482 -13.623 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.196 8.724 -14.231 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.071 8.836 -12.892 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.008 8.901 -12.281 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.283 10.319 -13.012 1.00 0.00 H new ATOM 471 N ARG A 32 9.370 6.422 -11.839 1.00 0.00 N ATOM 472 CA ARG A 32 10.781 6.059 -11.801 1.00 0.00 C ATOM 473 C ARG A 32 10.952 4.545 -11.721 1.00 0.00 C ATOM 474 O ARG A 32 11.601 3.936 -12.572 1.00 0.00 O ATOM 475 CB ARG A 32 11.468 6.724 -10.606 1.00 0.00 C ATOM 476 CG ARG A 32 11.685 8.218 -10.783 1.00 0.00 C ATOM 477 CD ARG A 32 12.191 8.863 -9.501 1.00 0.00 C ATOM 478 NE ARG A 32 12.090 10.319 -9.545 1.00 0.00 N ATOM 479 CZ ARG A 32 13.017 11.104 -10.083 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.107 10.575 -10.621 1.00 0.00 N ATOM 481 NH2 ARG A 32 12.854 12.421 -10.084 1.00 0.00 N ATOM 0 H ARG A 32 8.917 6.451 -10.926 1.00 0.00 H new ATOM 0 HA ARG A 32 11.246 6.411 -12.722 1.00 0.00 H new ATOM 0 HB2 ARG A 32 10.867 6.556 -9.712 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.431 6.243 -10.437 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.402 8.390 -11.586 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.750 8.690 -11.084 1.00 0.00 H new ATOM 0 HD2 ARG A 32 11.618 8.485 -8.654 1.00 0.00 H new ATOM 0 HD3 ARG A 32 13.230 8.576 -9.336 1.00 0.00 H new ATOM 0 HE ARG A 32 11.263 10.757 -9.141 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.235 9.563 -10.623 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.817 11.180 -11.033 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.016 12.832 -9.671 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.566 13.023 -10.497 1.00 0.00 H new ATOM 495 N CYS A 33 10.365 3.942 -10.692 1.00 0.00 N ATOM 496 CA CYS A 33 10.451 2.500 -10.500 1.00 0.00 C ATOM 497 C CYS A 33 9.305 1.786 -11.211 1.00 0.00 C ATOM 498 O CYS A 33 9.379 0.587 -11.481 1.00 0.00 O ATOM 499 CB CYS A 33 10.430 2.161 -9.008 1.00 0.00 C ATOM 500 SG CYS A 33 9.039 2.905 -8.096 1.00 0.00 S ATOM 0 H CYS A 33 9.824 4.431 -9.978 1.00 0.00 H new ATOM 0 HA CYS A 33 11.392 2.157 -10.931 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.388 1.078 -8.893 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.365 2.493 -8.558 1.00 0.00 H new ATOM 505 N SER A 34 8.247 2.531 -11.511 1.00 0.00 N ATOM 506 CA SER A 34 7.083 1.970 -12.187 1.00 0.00 C ATOM 507 C SER A 34 6.427 0.890 -11.333 1.00 0.00 C ATOM 508 O SER A 34 6.221 -0.236 -11.787 1.00 0.00 O ATOM 509 CB SER A 34 7.487 1.388 -13.544 1.00 0.00 C ATOM 510 OG SER A 34 7.989 2.398 -14.402 1.00 0.00 O ATOM 0 H SER A 34 8.171 3.525 -11.297 1.00 0.00 H new ATOM 0 HA SER A 34 6.362 2.773 -12.343 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.245 0.617 -13.402 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.626 0.907 -14.008 1.00 0.00 H new ATOM 0 HG SER A 34 8.242 2.001 -15.262 1.00 0.00 H new ATOM 516 N ARG A 35 6.101 1.241 -10.093 1.00 0.00 N ATOM 517 CA ARG A 35 5.469 0.303 -9.174 1.00 0.00 C ATOM 518 C ARG A 35 4.247 0.931 -8.511 1.00 0.00 C ATOM 519 O ARG A 35 4.170 2.149 -8.356 1.00 0.00 O ATOM 520 CB ARG A 35 6.467 -0.148 -8.106 1.00 0.00 C ATOM 521 CG ARG A 35 7.482 -1.161 -8.609 1.00 0.00 C ATOM 522 CD ARG A 35 8.335 -1.707 -7.475 1.00 0.00 C ATOM 523 NE ARG A 35 9.210 -2.788 -7.919 1.00 0.00 N ATOM 524 CZ ARG A 35 10.078 -3.405 -7.124 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.186 -3.048 -5.852 1.00 0.00 N ATOM 526 NH2 ARG A 35 10.840 -4.380 -7.602 1.00 0.00 N ATOM 0 H ARG A 35 6.264 2.169 -9.702 1.00 0.00 H new ATOM 0 HA ARG A 35 5.144 -0.565 -9.747 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.996 0.725 -7.724 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.919 -0.580 -7.269 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.963 -1.982 -9.103 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.124 -0.694 -9.356 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.938 -0.902 -7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.687 -2.070 -6.677 1.00 0.00 H new ATOM 0 HE ARG A 35 9.152 -3.086 -8.893 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.602 -2.298 -5.481 1.00 0.00 H new ATOM 0 HH12 ARG A 35 10.853 -3.523 -5.244 1.00 0.00 H new ATOM 0 HH21 ARG A 35 10.760 -4.657 -8.580 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.506 -4.853 -6.991 1.00 0.00 H new ATOM 540 N ASN A 36 3.294 0.090 -8.122 1.00 0.00 N ATOM 541 CA ASN A 36 2.074 0.563 -7.476 1.00 0.00 C ATOM 542 C ASN A 36 2.361 1.043 -6.057 1.00 0.00 C ATOM 543 O ASN A 36 3.203 0.479 -5.358 1.00 0.00 O ATOM 544 CB ASN A 36 1.023 -0.549 -7.448 1.00 0.00 C ATOM 545 CG ASN A 36 -0.350 -0.036 -7.062 1.00 0.00 C ATOM 546 OD1 ASN A 36 -1.075 0.515 -7.891 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.715 -0.215 -5.798 1.00 0.00 N ATOM 0 H ASN A 36 3.343 -0.922 -8.243 1.00 0.00 H new ATOM 0 HA ASN A 36 1.689 1.403 -8.054 1.00 0.00 H new ATOM 0 HB2 ASN A 36 0.969 -1.019 -8.430 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.332 -1.320 -6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.628 0.109 -5.480 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.082 -0.677 -5.145 1.00 0.00 H new ATOM 554 N PHE A 37 1.655 2.088 -5.637 1.00 0.00 N ATOM 555 CA PHE A 37 1.834 2.644 -4.301 1.00 0.00 C ATOM 556 C PHE A 37 0.621 3.474 -3.891 1.00 0.00 C ATOM 557 O PHE A 37 -0.323 3.639 -4.664 1.00 0.00 O ATOM 558 CB PHE A 37 3.097 3.506 -4.249 1.00 0.00 C ATOM 559 CG PHE A 37 4.345 2.764 -4.634 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.874 1.792 -3.799 1.00 0.00 C ATOM 561 CD2 PHE A 37 4.989 3.037 -5.830 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.023 1.109 -4.150 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.138 2.356 -6.186 1.00 0.00 C ATOM 564 CZ PHE A 37 6.655 1.390 -5.345 1.00 0.00 C ATOM 0 H PHE A 37 0.954 2.567 -6.203 1.00 0.00 H new ATOM 0 HA PHE A 37 1.939 1.815 -3.601 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.972 4.360 -4.914 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.216 3.902 -3.240 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.383 1.566 -2.864 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.589 3.791 -6.492 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.426 0.356 -3.490 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.631 2.579 -7.121 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.552 0.856 -5.622 1.00 0.00 H new ATOM 574 N CYS A 38 0.654 3.996 -2.669 1.00 0.00 N ATOM 575 CA CYS A 38 -0.441 4.808 -2.154 1.00 0.00 C ATOM 576 C CYS A 38 -0.105 6.294 -2.243 1.00 0.00 C ATOM 577 O CYS A 38 1.065 6.678 -2.226 1.00 0.00 O ATOM 578 CB CYS A 38 -0.747 4.429 -0.704 1.00 0.00 C ATOM 579 SG CYS A 38 0.567 4.877 0.475 1.00 0.00 S ATOM 0 H CYS A 38 1.428 3.871 -2.017 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.322 4.615 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.674 4.916 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.918 3.354 -0.649 1.00 0.00 H new ATOM 584 N ILE A 39 -1.138 7.124 -2.336 1.00 0.00 N ATOM 585 CA ILE A 39 -0.952 8.567 -2.425 1.00 0.00 C ATOM 586 C ILE A 39 0.221 9.025 -1.564 1.00 0.00 C ATOM 587 O ILE A 39 0.998 9.892 -1.964 1.00 0.00 O ATOM 588 CB ILE A 39 -2.220 9.326 -1.992 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.315 9.178 -3.050 1.00 0.00 C ATOM 590 CG2 ILE A 39 -1.902 10.794 -1.752 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.655 9.727 -2.612 1.00 0.00 C ATOM 0 H ILE A 39 -2.112 6.822 -2.352 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.742 8.794 -3.470 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.583 8.896 -1.058 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.002 9.690 -3.960 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.428 8.123 -3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.808 11.317 -1.447 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.151 10.880 -0.967 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.519 11.238 -2.671 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.384 9.589 -3.411 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.990 9.199 -1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.558 10.790 -2.390 1.00 0.00 H new ATOM 603 N LYS A 40 0.343 8.435 -0.380 1.00 0.00 N ATOM 604 CA LYS A 40 1.422 8.779 0.538 1.00 0.00 C ATOM 605 C LYS A 40 2.774 8.358 -0.029 1.00 0.00 C ATOM 606 O LYS A 40 3.753 9.100 0.058 1.00 0.00 O ATOM 607 CB LYS A 40 1.197 8.109 1.896 1.00 0.00 C ATOM 608 CG LYS A 40 0.251 8.878 2.803 1.00 0.00 C ATOM 609 CD LYS A 40 -1.196 8.484 2.561 1.00 0.00 C ATOM 610 CE LYS A 40 -1.500 7.103 3.123 1.00 0.00 C ATOM 611 NZ LYS A 40 -1.929 7.167 4.547 1.00 0.00 N ATOM 0 H LYS A 40 -0.292 7.716 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 40 1.423 9.861 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.800 7.107 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.157 7.995 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.511 8.690 3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.371 9.948 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.856 9.219 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.403 8.496 1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.283 6.633 2.528 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.614 6.473 3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.127 6.207 4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.172 7.592 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.789 7.747 4.625 1.00 0.00 H new ATOM 625 N HIS A 41 2.821 7.164 -0.612 1.00 0.00 N ATOM 626 CA HIS A 41 4.053 6.646 -1.196 1.00 0.00 C ATOM 627 C HIS A 41 3.984 6.669 -2.720 1.00 0.00 C ATOM 628 O HIS A 41 4.706 5.935 -3.395 1.00 0.00 O ATOM 629 CB HIS A 41 4.315 5.221 -0.707 1.00 0.00 C ATOM 630 CG HIS A 41 4.516 5.124 0.774 1.00 0.00 C ATOM 631 ND1 HIS A 41 4.080 4.051 1.524 1.00 0.00 N ATOM 632 CD2 HIS A 41 5.111 5.972 1.644 1.00 0.00 C ATOM 633 CE1 HIS A 41 4.398 4.245 2.791 1.00 0.00 C ATOM 634 NE2 HIS A 41 5.025 5.403 2.891 1.00 0.00 N ATOM 0 H HIS A 41 2.020 6.537 -0.692 1.00 0.00 H new ATOM 0 HA HIS A 41 4.874 7.288 -0.877 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.476 4.587 -0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.198 4.829 -1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.569 6.920 1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 41 4.182 3.571 3.607 1.00 0.00 H new ATOM 0 HE2 HIS A 41 5.387 5.809 3.754 1.00 0.00 H new ATOM 642 N ARG A 42 3.110 7.515 -3.255 1.00 0.00 N ATOM 643 CA ARG A 42 2.944 7.632 -4.699 1.00 0.00 C ATOM 644 C ARG A 42 4.077 8.451 -5.311 1.00 0.00 C ATOM 645 O ARG A 42 4.519 8.181 -6.429 1.00 0.00 O ATOM 646 CB ARG A 42 1.598 8.277 -5.029 1.00 0.00 C ATOM 647 CG ARG A 42 1.604 9.071 -6.325 1.00 0.00 C ATOM 648 CD ARG A 42 1.731 8.160 -7.536 1.00 0.00 C ATOM 649 NE ARG A 42 2.413 8.818 -8.647 1.00 0.00 N ATOM 650 CZ ARG A 42 1.818 9.672 -9.473 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.536 9.969 -9.313 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.506 10.230 -10.461 1.00 0.00 N ATOM 0 H ARG A 42 2.506 8.130 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 42 2.972 6.629 -5.125 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.838 7.498 -5.093 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.310 8.936 -4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.685 9.653 -6.401 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.431 9.781 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.279 7.260 -7.257 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.739 7.843 -7.857 1.00 0.00 H new ATOM 0 HE ARG A 42 3.400 8.611 -8.797 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.004 9.542 -8.555 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.081 10.625 -9.948 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.493 10.003 -10.587 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.048 10.885 -11.095 1.00 0.00 H new ATOM 666 N HIS A 43 4.543 9.453 -4.572 1.00 0.00 N ATOM 667 CA HIS A 43 5.624 10.311 -5.042 1.00 0.00 C ATOM 668 C HIS A 43 6.978 9.636 -4.848 1.00 0.00 C ATOM 669 O HIS A 43 7.216 8.941 -3.859 1.00 0.00 O ATOM 670 CB HIS A 43 5.598 11.650 -4.304 1.00 0.00 C ATOM 671 CG HIS A 43 5.978 12.816 -5.165 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.245 13.361 -5.176 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.251 13.539 -6.048 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.279 14.371 -6.027 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.082 14.499 -6.570 1.00 0.00 N ATOM 0 H HIS A 43 4.189 9.690 -3.645 1.00 0.00 H new ATOM 0 HA HIS A 43 5.476 10.489 -6.107 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.598 11.815 -3.903 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.278 11.600 -3.453 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.211 13.389 -6.296 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.139 14.987 -6.242 1.00 0.00 H new ATOM 0 HE2 HIS A 43 5.818 15.198 -7.265 1.00 0.00 H new ATOM 683 N PRO A 44 7.887 9.841 -5.812 1.00 0.00 N ATOM 684 CA PRO A 44 9.232 9.261 -5.769 1.00 0.00 C ATOM 685 C PRO A 44 10.099 9.887 -4.683 1.00 0.00 C ATOM 686 O PRO A 44 11.255 9.503 -4.498 1.00 0.00 O ATOM 687 CB PRO A 44 9.800 9.577 -7.155 1.00 0.00 C ATOM 688 CG PRO A 44 9.051 10.784 -7.604 1.00 0.00 C ATOM 689 CD PRO A 44 7.672 10.658 -7.019 1.00 0.00 C ATOM 0 HA PRO A 44 9.209 8.197 -5.536 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.872 9.770 -7.109 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.656 8.743 -7.842 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.539 11.696 -7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.010 10.835 -8.692 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.249 11.632 -6.775 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.983 10.176 -7.713 1.00 0.00 H new ATOM 697 N LEU A 45 9.535 10.852 -3.965 1.00 0.00 N ATOM 698 CA LEU A 45 10.258 11.532 -2.895 1.00 0.00 C ATOM 699 C LEU A 45 9.596 11.277 -1.544 1.00 0.00 C ATOM 700 O LEU A 45 9.853 11.988 -0.572 1.00 0.00 O ATOM 701 CB LEU A 45 10.320 13.035 -3.170 1.00 0.00 C ATOM 702 CG LEU A 45 10.686 13.441 -4.598 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.715 14.956 -4.731 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.029 12.844 -4.995 1.00 0.00 C ATOM 0 H LEU A 45 8.580 11.181 -4.104 1.00 0.00 H new ATOM 0 HA LEU A 45 11.272 11.133 -2.863 1.00 0.00 H new ATOM 0 HB2 LEU A 45 9.350 13.469 -2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 45 11.047 13.479 -2.490 1.00 0.00 H new ATOM 0 HG LEU A 45 9.924 13.051 -5.273 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.977 15.226 -5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 45 9.733 15.361 -4.489 1.00 0.00 H new ATOM 0 HD13 LEU A 45 11.456 15.367 -4.046 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.273 13.143 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.802 13.204 -4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.975 11.757 -4.939 1.00 0.00 H new ATOM 716 N ASP A 46 8.745 10.259 -1.491 1.00 0.00 N ATOM 717 CA ASP A 46 8.048 9.908 -0.259 1.00 0.00 C ATOM 718 C ASP A 46 8.295 8.448 0.108 1.00 0.00 C ATOM 719 O ASP A 46 8.152 8.056 1.267 1.00 0.00 O ATOM 720 CB ASP A 46 6.547 10.163 -0.406 1.00 0.00 C ATOM 721 CG ASP A 46 6.187 11.624 -0.215 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.577 12.448 -1.068 1.00 0.00 O ATOM 723 OD2 ASP A 46 5.515 11.942 0.788 1.00 0.00 O ATOM 0 H ASP A 46 8.521 9.662 -2.287 1.00 0.00 H new ATOM 0 HA ASP A 46 8.438 10.536 0.542 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.221 9.838 -1.394 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.006 9.560 0.323 1.00 0.00 H new ATOM 728 N HIS A 47 8.665 7.648 -0.886 1.00 0.00 N ATOM 729 CA HIS A 47 8.931 6.230 -0.668 1.00 0.00 C ATOM 730 C HIS A 47 10.386 5.896 -0.981 1.00 0.00 C ATOM 731 O HIS A 47 10.692 4.812 -1.479 1.00 0.00 O ATOM 732 CB HIS A 47 8.003 5.376 -1.532 1.00 0.00 C ATOM 733 CG HIS A 47 8.313 5.448 -2.996 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.655 6.294 -3.864 1.00 0.00 N ATOM 735 CD2 HIS A 47 9.217 4.774 -3.743 1.00 0.00 C ATOM 736 CE1 HIS A 47 8.141 6.136 -5.082 1.00 0.00 C ATOM 737 NE2 HIS A 47 9.091 5.219 -5.036 1.00 0.00 N ATOM 0 H HIS A 47 8.788 7.957 -1.850 1.00 0.00 H new ATOM 0 HA HIS A 47 8.743 6.008 0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.069 4.338 -1.206 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.974 5.696 -1.371 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.910 6.941 -3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.909 4.025 -3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.817 6.666 -5.965 1.00 0.00 H new ATOM 745 N ASP A 48 11.280 6.834 -0.687 1.00 0.00 N ATOM 746 CA ASP A 48 12.704 6.639 -0.936 1.00 0.00 C ATOM 747 C ASP A 48 12.928 5.900 -2.252 1.00 0.00 C ATOM 748 O ASP A 48 13.712 4.953 -2.318 1.00 0.00 O ATOM 749 CB ASP A 48 13.343 5.862 0.215 1.00 0.00 C ATOM 750 CG ASP A 48 13.743 6.761 1.369 1.00 0.00 C ATOM 751 OD1 ASP A 48 14.396 7.795 1.116 1.00 0.00 O ATOM 752 OD2 ASP A 48 13.404 6.430 2.525 1.00 0.00 O ATOM 0 H ASP A 48 11.044 7.737 -0.276 1.00 0.00 H new ATOM 0 HA ASP A 48 13.174 7.620 -1.006 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.643 5.107 0.572 1.00 0.00 H new ATOM 0 HB3 ASP A 48 14.223 5.333 -0.152 1.00 0.00 H new ATOM 757 N CYS A 49 12.235 6.339 -3.297 1.00 0.00 N ATOM 758 CA CYS A 49 12.357 5.720 -4.611 1.00 0.00 C ATOM 759 C CYS A 49 13.816 5.407 -4.932 1.00 0.00 C ATOM 760 O CYS A 49 14.726 6.079 -4.448 1.00 0.00 O ATOM 761 CB CYS A 49 11.772 6.637 -5.687 1.00 0.00 C ATOM 762 SG CYS A 49 11.616 5.856 -7.325 1.00 0.00 S ATOM 0 H CYS A 49 11.582 7.122 -3.259 1.00 0.00 H new ATOM 0 HA CYS A 49 11.798 4.785 -4.597 1.00 0.00 H new ATOM 0 HB2 CYS A 49 10.788 6.977 -5.364 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.402 7.522 -5.777 1.00 0.00 H new ATOM 767 N SER A 50 14.029 4.382 -5.751 1.00 0.00 N ATOM 768 CA SER A 50 15.377 3.978 -6.134 1.00 0.00 C ATOM 769 C SER A 50 15.594 4.162 -7.633 1.00 0.00 C ATOM 770 O SER A 50 16.618 4.690 -8.063 1.00 0.00 O ATOM 771 CB SER A 50 15.624 2.519 -5.747 1.00 0.00 C ATOM 772 OG SER A 50 16.033 2.412 -4.394 1.00 0.00 O ATOM 0 H SER A 50 13.286 3.817 -6.162 1.00 0.00 H new ATOM 0 HA SER A 50 16.085 4.613 -5.601 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.714 1.939 -5.902 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.388 2.092 -6.396 1.00 0.00 H new ATOM 0 HG SER A 50 16.183 1.470 -4.171 1.00 0.00 H new ATOM 778 N GLY A 51 14.620 3.721 -8.424 1.00 0.00 N ATOM 779 CA GLY A 51 14.723 3.845 -9.866 1.00 0.00 C ATOM 780 C GLY A 51 15.243 2.581 -10.521 1.00 0.00 C ATOM 781 O GLY A 51 16.260 2.030 -10.101 1.00 0.00 O ATOM 0 H GLY A 51 13.762 3.280 -8.092 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.743 4.087 -10.278 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.385 4.676 -10.110 1.00 0.00 H new ATOM 785 N GLU A 52 14.542 2.119 -11.553 1.00 0.00 N ATOM 786 CA GLU A 52 14.939 0.910 -12.265 1.00 0.00 C ATOM 787 C GLU A 52 16.170 1.167 -13.130 1.00 0.00 C ATOM 788 O GLU A 52 16.373 2.274 -13.626 1.00 0.00 O ATOM 789 CB GLU A 52 13.787 0.403 -13.135 1.00 0.00 C ATOM 790 CG GLU A 52 13.892 -1.072 -13.484 1.00 0.00 C ATOM 791 CD GLU A 52 13.819 -1.968 -12.262 1.00 0.00 C ATOM 792 OE1 GLU A 52 14.874 -2.205 -11.637 1.00 0.00 O ATOM 793 OE2 GLU A 52 12.708 -2.431 -11.931 1.00 0.00 O ATOM 0 H GLU A 52 13.698 2.563 -11.914 1.00 0.00 H new ATOM 0 HA GLU A 52 15.189 0.149 -11.526 1.00 0.00 H new ATOM 0 HB2 GLU A 52 12.845 0.579 -12.615 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.755 0.984 -14.056 1.00 0.00 H new ATOM 0 HG2 GLU A 52 13.089 -1.337 -14.172 1.00 0.00 H new ATOM 0 HG3 GLU A 52 14.832 -1.252 -14.006 1.00 0.00 H new ATOM 800 N GLY A 53 16.989 0.134 -13.304 1.00 0.00 N ATOM 801 CA GLY A 53 18.190 0.268 -14.108 1.00 0.00 C ATOM 802 C GLY A 53 18.307 -0.817 -15.160 1.00 0.00 C ATOM 803 O GLY A 53 18.748 -1.929 -14.869 1.00 0.00 O ATOM 0 H GLY A 53 16.842 -0.792 -12.903 1.00 0.00 H new ATOM 0 HA2 GLY A 53 18.191 1.243 -14.595 1.00 0.00 H new ATOM 0 HA3 GLY A 53 19.064 0.235 -13.458 1.00 0.00 H new ATOM 807 N HIS A 54 17.910 -0.495 -16.387 1.00 0.00 N ATOM 808 CA HIS A 54 17.972 -1.452 -17.486 1.00 0.00 C ATOM 809 C HIS A 54 19.393 -1.562 -18.031 1.00 0.00 C ATOM 810 O HIS A 54 20.020 -0.570 -18.405 1.00 0.00 O ATOM 811 CB HIS A 54 17.016 -1.038 -18.605 1.00 0.00 C ATOM 812 CG HIS A 54 16.947 -2.024 -19.730 1.00 0.00 C ATOM 813 ND1 HIS A 54 16.406 -3.285 -19.594 1.00 0.00 N ATOM 814 CD2 HIS A 54 17.354 -1.927 -21.017 1.00 0.00 C ATOM 815 CE1 HIS A 54 16.485 -3.922 -20.748 1.00 0.00 C ATOM 816 NE2 HIS A 54 17.056 -3.120 -21.629 1.00 0.00 N ATOM 0 H HIS A 54 17.542 0.421 -16.645 1.00 0.00 H new ATOM 0 HA HIS A 54 17.671 -2.427 -17.103 1.00 0.00 H new ATOM 0 HB2 HIS A 54 16.018 -0.905 -18.188 1.00 0.00 H new ATOM 0 HB3 HIS A 54 17.328 -0.071 -18.999 1.00 0.00 H new ATOM 0 HD2 HIS A 54 17.825 -1.071 -21.477 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.141 -4.928 -20.939 1.00 0.00 H new ATOM 0 HE2 HIS A 54 17.245 -3.349 -22.605 1.00 0.00 H new ATOM 824 N PRO A 55 19.915 -2.797 -18.077 1.00 0.00 N ATOM 825 CA PRO A 55 21.268 -3.066 -18.574 1.00 0.00 C ATOM 826 C PRO A 55 21.385 -2.854 -20.080 1.00 0.00 C ATOM 827 O PRO A 55 20.935 -3.683 -20.872 1.00 0.00 O ATOM 828 CB PRO A 55 21.488 -4.539 -18.223 1.00 0.00 C ATOM 829 CG PRO A 55 20.119 -5.122 -18.158 1.00 0.00 C ATOM 830 CD PRO A 55 19.226 -4.025 -17.648 1.00 0.00 C ATOM 0 HA PRO A 55 22.005 -2.394 -18.134 1.00 0.00 H new ATOM 0 HB2 PRO A 55 22.096 -5.039 -18.977 1.00 0.00 H new ATOM 0 HB3 PRO A 55 22.009 -4.646 -17.272 1.00 0.00 H new ATOM 0 HG2 PRO A 55 19.794 -5.465 -19.140 1.00 0.00 H new ATOM 0 HG3 PRO A 55 20.094 -5.986 -17.494 1.00 0.00 H new ATOM 0 HD2 PRO A 55 18.224 -4.093 -18.072 1.00 0.00 H new ATOM 0 HD3 PRO A 55 19.117 -4.067 -16.564 1.00 0.00 H new ATOM 838 N THR A 56 21.992 -1.738 -20.471 1.00 0.00 N ATOM 839 CA THR A 56 22.168 -1.416 -21.881 1.00 0.00 C ATOM 840 C THR A 56 23.445 -2.041 -22.432 1.00 0.00 C ATOM 841 O THR A 56 24.536 -1.499 -22.261 1.00 0.00 O ATOM 842 CB THR A 56 22.215 0.106 -22.109 1.00 0.00 C ATOM 843 OG1 THR A 56 23.275 0.684 -21.339 1.00 0.00 O ATOM 844 CG2 THR A 56 20.892 0.752 -21.726 1.00 0.00 C ATOM 0 H THR A 56 22.370 -1.041 -19.829 1.00 0.00 H new ATOM 0 HA THR A 56 21.308 -1.828 -22.409 1.00 0.00 H new ATOM 0 HB THR A 56 22.396 0.287 -23.169 1.00 0.00 H new ATOM 0 HG1 THR A 56 24.076 0.124 -21.413 1.00 0.00 H new ATOM 0 HG21 THR A 56 20.949 1.827 -21.896 1.00 0.00 H new ATOM 0 HG22 THR A 56 20.092 0.331 -22.335 1.00 0.00 H new ATOM 0 HG23 THR A 56 20.685 0.561 -20.673 1.00 0.00 H new ATOM 852 N SER A 57 23.300 -3.183 -23.096 1.00 0.00 N ATOM 853 CA SER A 57 24.443 -3.883 -23.671 1.00 0.00 C ATOM 854 C SER A 57 24.906 -3.204 -24.956 1.00 0.00 C ATOM 855 O SER A 57 24.469 -3.559 -26.051 1.00 0.00 O ATOM 856 CB SER A 57 24.085 -5.344 -23.952 1.00 0.00 C ATOM 857 OG SER A 57 25.056 -5.956 -24.784 1.00 0.00 O ATOM 0 H SER A 57 22.403 -3.643 -23.249 1.00 0.00 H new ATOM 0 HA SER A 57 25.259 -3.849 -22.949 1.00 0.00 H new ATOM 0 HB2 SER A 57 24.010 -5.891 -23.012 1.00 0.00 H new ATOM 0 HB3 SER A 57 23.107 -5.397 -24.430 1.00 0.00 H new ATOM 0 HG SER A 57 24.805 -6.889 -24.948 1.00 0.00 H new ATOM 863 N SER A 58 25.794 -2.226 -24.814 1.00 0.00 N ATOM 864 CA SER A 58 26.315 -1.493 -25.963 1.00 0.00 C ATOM 865 C SER A 58 27.818 -1.712 -26.111 1.00 0.00 C ATOM 866 O SER A 58 28.617 -1.124 -25.383 1.00 0.00 O ATOM 867 CB SER A 58 26.017 0.001 -25.819 1.00 0.00 C ATOM 868 OG SER A 58 24.621 0.242 -25.793 1.00 0.00 O ATOM 0 H SER A 58 26.168 -1.922 -23.915 1.00 0.00 H new ATOM 0 HA SER A 58 25.821 -1.870 -26.858 1.00 0.00 H new ATOM 0 HB2 SER A 58 26.472 0.379 -24.903 1.00 0.00 H new ATOM 0 HB3 SER A 58 26.468 0.547 -26.648 1.00 0.00 H new ATOM 0 HG SER A 58 24.457 1.204 -25.699 1.00 0.00 H new ATOM 874 N GLY A 59 28.195 -2.563 -27.060 1.00 0.00 N ATOM 875 CA GLY A 59 29.600 -2.845 -27.288 1.00 0.00 C ATOM 876 C GLY A 59 29.870 -3.351 -28.691 1.00 0.00 C ATOM 877 O GLY A 59 29.048 -3.202 -29.596 1.00 0.00 O ATOM 0 H GLY A 59 27.552 -3.062 -27.675 1.00 0.00 H new ATOM 0 HA2 GLY A 59 30.182 -1.940 -27.113 1.00 0.00 H new ATOM 0 HA3 GLY A 59 29.940 -3.587 -26.566 1.00 0.00 H new ATOM 881 N PRO A 60 31.047 -3.963 -28.888 1.00 0.00 N ATOM 882 CA PRO A 60 31.451 -4.503 -30.189 1.00 0.00 C ATOM 883 C PRO A 60 30.636 -5.730 -30.586 1.00 0.00 C ATOM 884 O PRO A 60 29.800 -6.206 -29.818 1.00 0.00 O ATOM 885 CB PRO A 60 32.918 -4.883 -29.976 1.00 0.00 C ATOM 886 CG PRO A 60 33.038 -5.125 -28.511 1.00 0.00 C ATOM 887 CD PRO A 60 32.074 -4.175 -27.854 1.00 0.00 C ATOM 0 HA PRO A 60 31.295 -3.785 -30.994 1.00 0.00 H new ATOM 0 HB2 PRO A 60 33.183 -5.773 -30.547 1.00 0.00 H new ATOM 0 HB3 PRO A 60 33.585 -4.085 -30.301 1.00 0.00 H new ATOM 0 HG2 PRO A 60 32.796 -6.159 -28.265 1.00 0.00 H new ATOM 0 HG3 PRO A 60 34.057 -4.946 -28.168 1.00 0.00 H new ATOM 0 HD2 PRO A 60 31.648 -4.600 -26.945 1.00 0.00 H new ATOM 0 HD3 PRO A 60 32.559 -3.241 -27.572 1.00 0.00 H new ATOM 895 N SER A 61 30.884 -6.236 -31.790 1.00 0.00 N ATOM 896 CA SER A 61 30.171 -7.405 -32.290 1.00 0.00 C ATOM 897 C SER A 61 31.089 -8.623 -32.335 1.00 0.00 C ATOM 898 O SER A 61 30.713 -9.713 -31.905 1.00 0.00 O ATOM 899 CB SER A 61 29.605 -7.126 -33.683 1.00 0.00 C ATOM 900 OG SER A 61 28.359 -6.456 -33.603 1.00 0.00 O ATOM 0 H SER A 61 31.574 -5.854 -32.437 1.00 0.00 H new ATOM 0 HA SER A 61 29.348 -7.618 -31.608 1.00 0.00 H new ATOM 0 HB2 SER A 61 30.311 -6.520 -34.251 1.00 0.00 H new ATOM 0 HB3 SER A 61 29.483 -8.064 -34.224 1.00 0.00 H new ATOM 0 HG SER A 61 28.019 -6.288 -34.507 1.00 0.00 H new ATOM 906 N SER A 62 32.294 -8.428 -32.861 1.00 0.00 N ATOM 907 CA SER A 62 33.265 -9.511 -32.968 1.00 0.00 C ATOM 908 C SER A 62 33.279 -10.356 -31.697 1.00 0.00 C ATOM 909 O SER A 62 33.243 -9.828 -30.587 1.00 0.00 O ATOM 910 CB SER A 62 34.662 -8.946 -33.234 1.00 0.00 C ATOM 911 OG SER A 62 34.733 -8.343 -34.514 1.00 0.00 O ATOM 0 H SER A 62 32.621 -7.531 -33.220 1.00 0.00 H new ATOM 0 HA SER A 62 32.973 -10.148 -33.803 1.00 0.00 H new ATOM 0 HB2 SER A 62 34.913 -8.212 -32.468 1.00 0.00 H new ATOM 0 HB3 SER A 62 35.400 -9.745 -33.163 1.00 0.00 H new ATOM 0 HG SER A 62 35.635 -7.988 -34.659 1.00 0.00 H new ATOM 917 N GLY A 63 33.330 -11.673 -31.871 1.00 0.00 N ATOM 918 CA GLY A 63 33.347 -12.571 -30.731 1.00 0.00 C ATOM 919 C GLY A 63 33.038 -14.004 -31.117 1.00 0.00 C ATOM 920 O GLY A 63 32.149 -14.224 -31.938 1.00 0.00 O ATOM 0 H GLY A 63 33.360 -12.134 -32.780 1.00 0.00 H new ATOM 0 HA2 GLY A 63 34.326 -12.530 -30.254 1.00 0.00 H new ATOM 0 HA3 GLY A 63 32.619 -12.231 -29.994 1.00 0.00 H new TER 924 GLY A 63 HETATM 925 ZN ZN A 201 2.064 3.129 0.816 1.00 0.00 ZN HETATM 926 ZN ZN A 401 9.422 5.074 -7.338 1.00 0.00 ZN