USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 459 hydrogens (18 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 23 HIS HE2 : A 23 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 102 ZNZN :(H bumps) USER MOD Set 1.1: A 3 LYS NZ :NH3+ -170:sc= 2.41 (180deg=1.26) USER MOD Set 1.2: A 53 GLN : amide:sc= 1.78 K(o=4.2,f=-1.6) USER MOD Single : A 1 ILE N :NH3+ -108:sc= 0.0371 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.893 K(o=0.89,f=-0.5) USER MOD Single : A 5 ASN : amide:sc= -0.0623 K(o=-0.062,f=-1.2) USER MOD Single : A 8 ASN : amide:sc= -0.0415 K(o=-0.041,f=-4.5!) USER MOD Single : A 9 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= 1.08 (180deg=0.851) USER MOD Single : A 17 ASN : amide:sc= 0.422 K(o=0.42,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= 0.269 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0.165 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 144:sc= 2.58 (180deg=0.705) USER MOD Single : A 41 LYS NZ :NH3+ -157:sc= 1.14 (180deg=0.492) USER MOD Single : A 45 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.4) USER MOD Single : A 46 MET CE :methyl -173:sc= -0.0438 (180deg=-0.131) USER MOD Single : A 47 LYS NZ :NH3+ -158:sc= 0.0258 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 103 1HF O4 : rot 180:sc= 0 USER MOD Single : A 104 1HF O4 : rot -112:sc= 0.848 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -8.600 -13.820 17.390 1.00 0.00 N ATOM 2 CA ILE A 1 -7.631 -13.046 18.220 1.00 0.00 C ATOM 3 C ILE A 1 -8.136 -11.613 18.454 1.00 0.00 C ATOM 4 O ILE A 1 -8.837 -11.062 17.604 1.00 0.00 O ATOM 5 CB ILE A 1 -6.193 -13.098 17.630 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.149 -12.610 18.657 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.057 -12.350 16.288 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.682 -12.910 18.315 1.00 0.00 C ATOM 0 H1 ILE A 1 -9.083 -14.523 17.985 1.00 0.00 H new ATOM 0 H2 ILE A 1 -9.303 -13.171 16.981 1.00 0.00 H new ATOM 0 H3 ILE A 1 -8.091 -14.306 16.624 1.00 0.00 H new ATOM 0 HA ILE A 1 -7.565 -13.521 19.199 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.992 -14.147 17.411 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.261 -11.532 18.776 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.377 -13.063 19.622 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.030 -12.425 15.932 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.729 -12.795 15.554 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.316 -11.301 16.428 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -3.038 -12.523 19.104 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.542 -13.987 18.228 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.424 -12.433 17.370 1.00 0.00 H new ATOM 22 N GLN A 2 -7.795 -11.001 19.594 1.00 0.00 N ATOM 23 CA GLN A 2 -8.140 -9.617 19.947 1.00 0.00 C ATOM 24 C GLN A 2 -7.121 -9.043 20.946 1.00 0.00 C ATOM 25 O GLN A 2 -6.376 -9.788 21.583 1.00 0.00 O ATOM 26 CB GLN A 2 -9.587 -9.534 20.480 1.00 0.00 C ATOM 27 CG GLN A 2 -9.820 -10.278 21.811 1.00 0.00 C ATOM 28 CD GLN A 2 -11.281 -10.256 22.278 1.00 0.00 C ATOM 29 OE1 GLN A 2 -12.213 -9.921 21.555 1.00 0.00 O ATOM 30 NE2 GLN A 2 -11.545 -10.626 23.514 1.00 0.00 N ATOM 0 H GLN A 2 -7.254 -11.470 20.320 1.00 0.00 H new ATOM 0 HA GLN A 2 -8.093 -9.003 19.048 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.853 -8.485 20.613 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.262 -9.941 19.727 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.498 -11.313 21.700 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.194 -9.830 22.583 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.787 -10.909 24.135 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.508 -10.630 23.851 1.00 0.00 H new ATOM 39 N LYS A 3 -7.086 -7.714 21.090 1.00 0.00 N ATOM 40 CA LYS A 3 -6.153 -7.007 21.982 1.00 0.00 C ATOM 41 C LYS A 3 -6.349 -7.332 23.482 1.00 0.00 C ATOM 42 O LYS A 3 -7.429 -7.745 23.910 1.00 0.00 O ATOM 43 CB LYS A 3 -6.241 -5.491 21.700 1.00 0.00 C ATOM 44 CG LYS A 3 -7.576 -4.873 22.152 1.00 0.00 C ATOM 45 CD LYS A 3 -7.693 -3.399 21.745 1.00 0.00 C ATOM 46 CE LYS A 3 -9.049 -2.823 22.175 1.00 0.00 C ATOM 47 NZ LYS A 3 -9.122 -2.586 23.640 1.00 0.00 N ATOM 0 H LYS A 3 -7.713 -7.088 20.584 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.148 -7.365 21.760 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.421 -4.984 22.209 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.109 -5.317 20.632 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.402 -5.436 21.717 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.667 -4.959 23.235 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.887 -2.825 22.203 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.578 -3.305 20.665 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.226 -1.885 21.648 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.843 -3.509 21.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.101 -2.360 23.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.814 -3.441 24.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.502 -1.791 23.894 1.00 0.00 H new ATOM 61 N GLY A 4 -5.307 -7.096 24.290 1.00 0.00 N ATOM 62 CA GLY A 4 -5.325 -7.228 25.759 1.00 0.00 C ATOM 63 C GLY A 4 -5.066 -8.645 26.285 1.00 0.00 C ATOM 64 O GLY A 4 -5.090 -8.848 27.498 1.00 0.00 O ATOM 0 H GLY A 4 -4.399 -6.799 23.932 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.574 -6.558 26.178 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.294 -6.891 26.127 1.00 0.00 H new ATOM 68 N ASN A 5 -4.813 -9.613 25.397 1.00 0.00 N ATOM 69 CA ASN A 5 -4.534 -11.021 25.722 1.00 0.00 C ATOM 70 C ASN A 5 -3.025 -11.368 25.794 1.00 0.00 C ATOM 71 O ASN A 5 -2.665 -12.542 25.919 1.00 0.00 O ATOM 72 CB ASN A 5 -5.275 -11.918 24.710 1.00 0.00 C ATOM 73 CG ASN A 5 -4.615 -12.001 23.330 1.00 0.00 C ATOM 74 OD1 ASN A 5 -3.812 -11.167 22.931 1.00 0.00 O ATOM 75 ND2 ASN A 5 -4.917 -13.038 22.568 1.00 0.00 N ATOM 0 H ASN A 5 -4.796 -9.433 24.393 1.00 0.00 H new ATOM 0 HA ASN A 5 -4.903 -11.205 26.731 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.351 -12.924 25.123 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.292 -11.545 24.590 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.482 -13.141 21.651 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.585 -13.735 22.897 1.00 0.00 H new ATOM 82 N PHE A 6 -2.146 -10.366 25.671 1.00 0.00 N ATOM 83 CA PHE A 6 -0.686 -10.510 25.636 1.00 0.00 C ATOM 84 C PHE A 6 -0.098 -10.704 27.054 1.00 0.00 C ATOM 85 O PHE A 6 -0.821 -10.976 28.016 1.00 0.00 O ATOM 86 CB PHE A 6 -0.089 -9.276 24.921 1.00 0.00 C ATOM 87 CG PHE A 6 -0.802 -8.823 23.656 1.00 0.00 C ATOM 88 CD1 PHE A 6 -0.633 -9.533 22.453 1.00 0.00 C ATOM 89 CD2 PHE A 6 -1.609 -7.669 23.675 1.00 0.00 C ATOM 90 CE1 PHE A 6 -1.262 -9.088 21.276 1.00 0.00 C ATOM 91 CE2 PHE A 6 -2.224 -7.213 22.493 1.00 0.00 C ATOM 92 CZ PHE A 6 -2.054 -7.926 21.294 1.00 0.00 C ATOM 0 H PHE A 6 -2.445 -9.394 25.590 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.419 -11.408 25.079 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.078 -8.444 25.625 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.949 -9.494 24.670 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.019 -10.421 22.433 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.757 -7.131 24.600 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.136 -9.640 20.356 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.826 -6.316 22.508 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.531 -7.582 20.388 1.00 0.00 H new ATOM 102 N ARG A 7 1.216 -10.483 27.215 1.00 0.00 N ATOM 103 CA ARG A 7 1.909 -10.448 28.519 1.00 0.00 C ATOM 104 C ARG A 7 1.596 -9.189 29.359 1.00 0.00 C ATOM 105 O ARG A 7 2.178 -9.003 30.431 1.00 0.00 O ATOM 106 CB ARG A 7 3.429 -10.606 28.312 1.00 0.00 C ATOM 107 CG ARG A 7 3.864 -11.835 27.493 1.00 0.00 C ATOM 108 CD ARG A 7 3.384 -13.166 28.087 1.00 0.00 C ATOM 109 NE ARG A 7 3.904 -14.308 27.314 1.00 0.00 N ATOM 110 CZ ARG A 7 3.621 -15.591 27.514 1.00 0.00 C ATOM 111 NH1 ARG A 7 2.809 -15.988 28.473 1.00 0.00 N ATOM 112 NH2 ARG A 7 4.160 -16.505 26.737 1.00 0.00 N ATOM 0 H ARG A 7 1.843 -10.320 26.427 1.00 0.00 H new ATOM 0 HA ARG A 7 1.526 -11.289 29.097 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.805 -9.710 27.818 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.908 -10.655 29.290 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.480 -11.740 26.477 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.952 -11.849 27.422 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.712 -13.245 29.124 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.294 -13.193 28.094 1.00 0.00 H new ATOM 0 HE ARG A 7 4.544 -14.092 26.550 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.375 -15.302 29.091 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.614 -16.981 28.598 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.792 -16.228 25.986 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.946 -17.491 26.886 1.00 0.00 H new ATOM 126 N ASN A 8 0.648 -8.356 28.914 1.00 0.00 N ATOM 127 CA ASN A 8 0.256 -7.053 29.475 1.00 0.00 C ATOM 128 C ASN A 8 -0.407 -7.080 30.875 1.00 0.00 C ATOM 129 O ASN A 8 -0.938 -6.062 31.318 1.00 0.00 O ATOM 130 CB ASN A 8 -0.620 -6.320 28.441 1.00 0.00 C ATOM 131 CG ASN A 8 -1.948 -7.017 28.149 1.00 0.00 C ATOM 132 OD1 ASN A 8 -2.073 -7.744 27.176 1.00 0.00 O ATOM 133 ND2 ASN A 8 -2.964 -6.831 28.969 1.00 0.00 N ATOM 0 H ASN A 8 0.092 -8.590 28.091 1.00 0.00 H new ATOM 0 HA ASN A 8 1.183 -6.511 29.664 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.822 -5.311 28.801 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.061 -6.221 27.511 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.855 -7.295 28.791 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.859 -6.224 29.782 1.00 0.00 H new ATOM 140 N GLN A 9 -0.431 -8.228 31.558 1.00 0.00 N ATOM 141 CA GLN A 9 -0.879 -8.366 32.952 1.00 0.00 C ATOM 142 C GLN A 9 0.211 -8.975 33.866 1.00 0.00 C ATOM 143 O GLN A 9 -0.057 -9.225 35.043 1.00 0.00 O ATOM 144 CB GLN A 9 -2.169 -9.209 32.996 1.00 0.00 C ATOM 145 CG GLN A 9 -3.304 -8.643 32.125 1.00 0.00 C ATOM 146 CD GLN A 9 -4.640 -9.319 32.434 1.00 0.00 C ATOM 147 OE1 GLN A 9 -4.989 -10.357 31.884 1.00 0.00 O ATOM 148 NE2 GLN A 9 -5.428 -8.774 33.338 1.00 0.00 N ATOM 0 H GLN A 9 -0.132 -9.113 31.148 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.082 -7.368 33.340 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.942 -10.223 32.668 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.514 -9.277 34.028 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.391 -7.569 32.292 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.060 -8.783 31.072 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.149 -7.910 33.803 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.317 -9.216 33.573 1.00 0.00 H new ATOM 157 N ARG A 10 1.426 -9.229 33.347 1.00 0.00 N ATOM 158 CA ARG A 10 2.514 -9.917 34.050 1.00 0.00 C ATOM 159 C ARG A 10 3.881 -9.285 33.741 1.00 0.00 C ATOM 160 O ARG A 10 4.471 -8.645 34.613 1.00 0.00 O ATOM 161 CB ARG A 10 2.446 -11.413 33.688 1.00 0.00 C ATOM 162 CG ARG A 10 3.529 -12.228 34.407 1.00 0.00 C ATOM 163 CD ARG A 10 3.398 -13.724 34.098 1.00 0.00 C ATOM 164 NE ARG A 10 4.462 -14.496 34.764 1.00 0.00 N ATOM 165 CZ ARG A 10 4.635 -15.813 34.706 1.00 0.00 C ATOM 166 NH1 ARG A 10 3.828 -16.595 34.017 1.00 0.00 N ATOM 167 NH2 ARG A 10 5.637 -16.369 35.352 1.00 0.00 N ATOM 0 H ARG A 10 1.681 -8.951 32.399 1.00 0.00 H new ATOM 0 HA ARG A 10 2.392 -9.810 35.128 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.463 -11.805 33.950 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.559 -11.531 32.610 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.514 -11.876 34.102 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.453 -12.069 35.483 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.423 -14.083 34.427 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.449 -13.882 33.021 1.00 0.00 H new ATOM 0 HE ARG A 10 5.131 -13.968 35.324 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.041 -16.193 33.507 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.990 -17.602 33.994 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.278 -15.790 35.895 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.773 -17.379 35.310 1.00 0.00 H new ATOM 181 N LYS A 11 4.405 -9.461 32.520 1.00 0.00 N ATOM 182 CA LYS A 11 5.757 -9.003 32.139 1.00 0.00 C ATOM 183 C LYS A 11 5.778 -7.551 31.621 1.00 0.00 C ATOM 184 O LYS A 11 6.792 -6.861 31.762 1.00 0.00 O ATOM 185 CB LYS A 11 6.359 -9.955 31.086 1.00 0.00 C ATOM 186 CG LYS A 11 6.408 -11.426 31.540 1.00 0.00 C ATOM 187 CD LYS A 11 7.085 -12.351 30.516 1.00 0.00 C ATOM 188 CE LYS A 11 8.585 -12.049 30.363 1.00 0.00 C ATOM 189 NZ LYS A 11 9.249 -13.000 29.434 1.00 0.00 N ATOM 0 H LYS A 11 3.905 -9.926 31.763 1.00 0.00 H new ATOM 0 HA LYS A 11 6.365 -9.020 33.044 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.774 -9.886 30.169 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.369 -9.624 30.845 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.943 -11.490 32.488 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.393 -11.778 31.723 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.955 -13.388 30.824 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.594 -12.241 29.549 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.715 -11.031 29.995 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.067 -12.099 31.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.259 -12.763 29.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.147 -13.969 29.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.806 -12.935 28.495 1.00 0.00 H new ATOM 203 N THR A 12 4.666 -7.096 31.032 1.00 0.00 N ATOM 204 CA THR A 12 4.459 -5.753 30.454 1.00 0.00 C ATOM 205 C THR A 12 3.116 -5.183 30.919 1.00 0.00 C ATOM 206 O THR A 12 2.408 -5.805 31.713 1.00 0.00 O ATOM 207 CB THR A 12 4.532 -5.822 28.914 1.00 0.00 C ATOM 208 OG1 THR A 12 3.628 -6.796 28.441 1.00 0.00 O ATOM 209 CG2 THR A 12 5.933 -6.172 28.416 1.00 0.00 C ATOM 0 H THR A 12 3.838 -7.684 30.938 1.00 0.00 H new ATOM 0 HA THR A 12 5.249 -5.087 30.801 1.00 0.00 H new ATOM 0 HB THR A 12 4.273 -4.834 28.534 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.674 -6.838 27.463 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.933 -6.209 27.327 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.639 -5.414 28.754 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.228 -7.144 28.812 1.00 0.00 H new ATOM 217 N VAL A 13 2.753 -4.010 30.403 1.00 0.00 N ATOM 218 CA VAL A 13 1.424 -3.394 30.530 1.00 0.00 C ATOM 219 C VAL A 13 1.129 -2.620 29.240 1.00 0.00 C ATOM 220 O VAL A 13 2.048 -2.074 28.629 1.00 0.00 O ATOM 221 CB VAL A 13 1.315 -2.534 31.813 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.076 -1.202 31.731 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.152 -2.272 32.173 1.00 0.00 C ATOM 0 H VAL A 13 3.400 -3.436 29.862 1.00 0.00 H new ATOM 0 HA VAL A 13 0.658 -4.160 30.649 1.00 0.00 H new ATOM 0 HB VAL A 13 1.790 -3.120 32.599 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.953 -0.655 32.666 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.135 -1.398 31.561 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.680 -0.607 30.908 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.202 -1.666 33.078 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.639 -1.742 31.354 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.660 -3.221 32.344 1.00 0.00 H new ATOM 233 N LYS A 14 -0.127 -2.626 28.787 1.00 0.00 N ATOM 234 CA LYS A 14 -0.521 -2.133 27.462 1.00 0.00 C ATOM 235 C LYS A 14 -1.922 -1.509 27.476 1.00 0.00 C ATOM 236 O LYS A 14 -2.874 -2.126 27.955 1.00 0.00 O ATOM 237 CB LYS A 14 -0.417 -3.326 26.496 1.00 0.00 C ATOM 238 CG LYS A 14 -0.518 -2.972 25.008 1.00 0.00 C ATOM 239 CD LYS A 14 -0.110 -4.190 24.163 1.00 0.00 C ATOM 240 CE LYS A 14 -0.177 -3.880 22.663 1.00 0.00 C ATOM 241 NZ LYS A 14 0.618 -4.842 21.859 1.00 0.00 N ATOM 0 H LYS A 14 -0.911 -2.978 29.337 1.00 0.00 H new ATOM 0 HA LYS A 14 0.139 -1.328 27.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.533 -3.831 26.669 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.206 -4.039 26.738 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.537 -2.671 24.763 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.129 -2.125 24.780 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.902 -4.495 24.428 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.766 -5.030 24.392 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.216 -3.905 22.334 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.190 -2.869 22.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.326 -4.786 20.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.628 -4.609 21.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.457 -5.807 22.213 1.00 0.00 H new ATOM 255 N CYS A 15 -2.054 -0.288 26.960 1.00 0.00 N ATOM 256 CA CYS A 15 -3.281 0.514 27.016 1.00 0.00 C ATOM 257 C CYS A 15 -4.450 -0.110 26.254 1.00 0.00 C ATOM 258 O CYS A 15 -4.282 -0.623 25.145 1.00 0.00 O ATOM 259 CB CYS A 15 -2.960 1.894 26.467 1.00 0.00 C ATOM 260 SG CYS A 15 -4.338 3.060 26.345 1.00 0.00 S ATOM 0 H CYS A 15 -1.291 0.186 26.477 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.608 0.568 28.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.191 2.341 27.097 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.528 1.773 25.474 1.00 0.00 H new ATOM 265 N PHE A 16 -5.648 -0.052 26.841 1.00 0.00 N ATOM 266 CA PHE A 16 -6.878 -0.525 26.209 1.00 0.00 C ATOM 267 C PHE A 16 -7.470 0.503 25.227 1.00 0.00 C ATOM 268 O PHE A 16 -8.205 0.099 24.324 1.00 0.00 O ATOM 269 CB PHE A 16 -7.904 -0.884 27.296 1.00 0.00 C ATOM 270 CG PHE A 16 -7.534 -1.942 28.328 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.486 -2.869 28.138 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.306 -2.013 29.502 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.217 -3.840 29.122 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.050 -2.993 30.474 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.003 -3.909 30.285 1.00 0.00 C ATOM 0 H PHE A 16 -5.791 0.328 27.777 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.632 -1.410 25.623 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.150 0.031 27.834 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.814 -1.214 26.796 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.890 -2.833 27.238 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.106 -1.304 29.657 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.402 -4.535 28.982 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.657 -3.042 31.366 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.802 -4.664 31.031 1.00 0.00 H new ATOM 285 N ASN A 17 -7.167 1.800 25.379 1.00 0.00 N ATOM 286 CA ASN A 17 -7.707 2.874 24.536 1.00 0.00 C ATOM 287 C ASN A 17 -6.923 3.020 23.218 1.00 0.00 C ATOM 288 O ASN A 17 -7.483 2.789 22.143 1.00 0.00 O ATOM 289 CB ASN A 17 -7.739 4.199 25.327 1.00 0.00 C ATOM 290 CG ASN A 17 -8.319 5.357 24.512 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.175 5.181 23.655 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.869 6.577 24.737 1.00 0.00 N ATOM 0 H ASN A 17 -6.531 2.136 26.102 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.728 2.610 24.260 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.332 4.064 26.232 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.728 4.453 25.644 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.234 7.363 24.199 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.156 6.734 25.449 1.00 0.00 H new ATOM 299 N CYS A 18 -5.636 3.391 23.281 1.00 0.00 N ATOM 300 CA CYS A 18 -4.808 3.637 22.081 1.00 0.00 C ATOM 301 C CYS A 18 -4.028 2.404 21.595 1.00 0.00 C ATOM 302 O CYS A 18 -3.597 2.365 20.438 1.00 0.00 O ATOM 303 CB CYS A 18 -3.872 4.834 22.295 1.00 0.00 C ATOM 304 SG CYS A 18 -2.376 4.560 23.287 1.00 0.00 S ATOM 0 H CYS A 18 -5.137 3.530 24.160 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.510 3.874 21.281 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.564 5.200 21.315 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.447 5.631 22.766 1.00 0.00 H new ATOM 309 N GLY A 19 -3.882 1.381 22.448 1.00 0.00 N ATOM 310 CA GLY A 19 -3.279 0.082 22.122 1.00 0.00 C ATOM 311 C GLY A 19 -1.782 -0.035 22.419 1.00 0.00 C ATOM 312 O GLY A 19 -1.227 -1.113 22.233 1.00 0.00 O ATOM 0 H GLY A 19 -4.192 1.438 23.418 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.805 -0.694 22.678 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.440 -0.120 21.063 1.00 0.00 H new ATOM 316 N LYS A 20 -1.104 1.036 22.846 1.00 0.00 N ATOM 317 CA LYS A 20 0.361 1.064 22.995 1.00 0.00 C ATOM 318 C LYS A 20 0.842 0.603 24.388 1.00 0.00 C ATOM 319 O LYS A 20 0.159 0.770 25.402 1.00 0.00 O ATOM 320 CB LYS A 20 0.887 2.475 22.659 1.00 0.00 C ATOM 321 CG LYS A 20 0.991 2.804 21.159 1.00 0.00 C ATOM 322 CD LYS A 20 -0.341 2.748 20.399 1.00 0.00 C ATOM 323 CE LYS A 20 -0.211 3.323 18.985 1.00 0.00 C ATOM 324 NZ LYS A 20 -1.504 3.236 18.255 1.00 0.00 N ATOM 0 H LYS A 20 -1.556 1.914 23.100 1.00 0.00 H new ATOM 0 HA LYS A 20 0.775 0.343 22.290 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.233 3.209 23.130 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.873 2.593 23.108 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.416 3.802 21.048 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.689 2.107 20.695 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.684 1.715 20.342 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.098 3.305 20.950 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.111 4.363 19.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.558 2.779 18.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.424 2.538 17.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.255 2.944 18.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.739 4.166 17.853 1.00 0.00 H new ATOM 338 N GLU A 21 2.036 0.012 24.429 1.00 0.00 N ATOM 339 CA GLU A 21 2.750 -0.451 25.614 1.00 0.00 C ATOM 340 C GLU A 21 3.178 0.658 26.593 1.00 0.00 C ATOM 341 O GLU A 21 3.149 1.854 26.287 1.00 0.00 O ATOM 342 CB GLU A 21 3.953 -1.260 25.136 1.00 0.00 C ATOM 343 CG GLU A 21 3.436 -2.568 24.528 1.00 0.00 C ATOM 344 CD GLU A 21 3.228 -2.587 23.002 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.099 -1.510 22.374 1.00 0.00 O ATOM 346 OE2 GLU A 21 3.133 -3.701 22.437 1.00 0.00 O ATOM 0 H GLU A 21 2.564 -0.167 23.575 1.00 0.00 H new ATOM 0 HA GLU A 21 2.060 -1.058 26.200 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.522 -0.696 24.397 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.627 -1.467 25.967 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.136 -3.363 24.786 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.486 -2.812 25.004 1.00 0.00 H new ATOM 353 N GLY A 22 3.601 0.228 27.786 1.00 0.00 N ATOM 354 CA GLY A 22 4.259 1.060 28.803 1.00 0.00 C ATOM 355 C GLY A 22 3.324 1.893 29.682 1.00 0.00 C ATOM 356 O GLY A 22 3.813 2.646 30.523 1.00 0.00 O ATOM 0 H GLY A 22 3.492 -0.742 28.082 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.853 0.412 29.448 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.953 1.734 28.301 1.00 0.00 H new ATOM 360 N HIS A 23 2.004 1.776 29.515 1.00 0.00 N ATOM 361 CA HIS A 23 1.005 2.562 30.242 1.00 0.00 C ATOM 362 C HIS A 23 -0.404 1.918 30.241 1.00 0.00 C ATOM 363 O HIS A 23 -0.647 0.883 29.614 1.00 0.00 O ATOM 364 CB HIS A 23 1.002 4.004 29.683 1.00 0.00 C ATOM 365 CG HIS A 23 0.357 4.153 28.335 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.945 3.905 27.120 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.931 4.542 28.088 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.031 4.145 26.163 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.131 4.544 26.703 1.00 0.00 N ATOM 0 H HIS A 23 1.591 1.117 28.855 1.00 0.00 H new ATOM 0 HA HIS A 23 1.286 2.587 31.295 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.486 4.653 30.391 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.031 4.357 29.619 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.905 3.594 26.970 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.667 4.803 28.834 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.208 4.032 25.104 1.00 0.00 H new ATOM 377 N ILE A 24 -1.333 2.568 30.950 1.00 0.00 N ATOM 378 CA ILE A 24 -2.759 2.224 31.077 1.00 0.00 C ATOM 379 C ILE A 24 -3.626 3.433 30.702 1.00 0.00 C ATOM 380 O ILE A 24 -3.165 4.569 30.820 1.00 0.00 O ATOM 381 CB ILE A 24 -3.073 1.755 32.522 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.774 2.841 33.590 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.315 0.451 32.823 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.197 2.441 35.009 1.00 0.00 C ATOM 0 H ILE A 24 -1.097 3.403 31.486 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.988 1.406 30.394 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.145 1.569 32.580 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.706 3.058 33.586 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.287 3.762 33.313 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.539 0.126 33.839 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.625 -0.321 32.119 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.243 0.622 32.725 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.957 3.248 35.701 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.270 2.252 35.029 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.664 1.538 35.306 1.00 0.00 H new ATOM 396 N ALA A 25 -4.888 3.230 30.320 1.00 0.00 N ATOM 397 CA ALA A 25 -5.775 4.310 29.867 1.00 0.00 C ATOM 398 C ALA A 25 -6.003 5.433 30.906 1.00 0.00 C ATOM 399 O ALA A 25 -6.260 6.582 30.537 1.00 0.00 O ATOM 400 CB ALA A 25 -7.106 3.679 29.436 1.00 0.00 C ATOM 0 H ALA A 25 -5.328 2.310 30.315 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.285 4.811 29.033 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.785 4.460 29.094 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.928 2.973 28.625 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.551 3.156 30.282 1.00 0.00 H new ATOM 406 N LYS A 26 -5.860 5.133 32.204 1.00 0.00 N ATOM 407 CA LYS A 26 -5.898 6.115 33.303 1.00 0.00 C ATOM 408 C LYS A 26 -4.719 7.109 33.255 1.00 0.00 C ATOM 409 O LYS A 26 -4.868 8.286 33.586 1.00 0.00 O ATOM 410 CB LYS A 26 -5.915 5.325 34.626 1.00 0.00 C ATOM 411 CG LYS A 26 -6.414 6.158 35.816 1.00 0.00 C ATOM 412 CD LYS A 26 -6.476 5.297 37.086 1.00 0.00 C ATOM 413 CE LYS A 26 -7.149 6.072 38.226 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.166 5.290 39.490 1.00 0.00 N ATOM 0 H LYS A 26 -5.711 4.178 32.530 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.793 6.729 33.209 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.552 4.448 34.511 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.909 4.963 34.839 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.750 7.007 35.977 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.402 6.563 35.595 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.030 4.380 36.885 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.469 5.003 37.383 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.622 7.012 38.387 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.170 6.324 37.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.629 5.847 40.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.691 4.404 39.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.190 5.071 39.776 1.00 0.00 H new ATOM 428 N ASN A 27 -3.558 6.625 32.811 1.00 0.00 N ATOM 429 CA ASN A 27 -2.297 7.359 32.665 1.00 0.00 C ATOM 430 C ASN A 27 -2.126 7.941 31.239 1.00 0.00 C ATOM 431 O ASN A 27 -1.425 8.933 31.040 1.00 0.00 O ATOM 432 CB ASN A 27 -1.190 6.350 33.019 1.00 0.00 C ATOM 433 CG ASN A 27 0.202 6.934 33.233 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.418 8.136 33.316 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.192 6.067 33.361 1.00 0.00 N ATOM 0 H ASN A 27 -3.466 5.650 32.526 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.263 8.228 33.322 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.484 5.821 33.926 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.133 5.609 32.222 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.142 6.399 33.530 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.006 5.067 33.291 1.00 0.00 H new ATOM 442 N CYS A 28 -2.800 7.344 30.248 1.00 0.00 N ATOM 443 CA CYS A 28 -2.806 7.747 28.834 1.00 0.00 C ATOM 444 C CYS A 28 -3.162 9.223 28.599 1.00 0.00 C ATOM 445 O CYS A 28 -3.933 9.823 29.358 1.00 0.00 O ATOM 446 CB CYS A 28 -3.788 6.863 28.066 1.00 0.00 C ATOM 447 SG CYS A 28 -3.713 7.089 26.272 1.00 0.00 S ATOM 0 H CYS A 28 -3.385 6.526 30.418 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.785 7.620 28.475 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.585 5.818 28.301 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.801 7.076 28.409 1.00 0.00 H new ATOM 452 N ARG A 29 -2.588 9.811 27.542 1.00 0.00 N ATOM 453 CA ARG A 29 -2.825 11.190 27.079 1.00 0.00 C ATOM 454 C ARG A 29 -3.541 11.258 25.710 1.00 0.00 C ATOM 455 O ARG A 29 -3.815 12.358 25.224 1.00 0.00 O ATOM 456 CB ARG A 29 -1.480 11.945 27.012 1.00 0.00 C ATOM 457 CG ARG A 29 -0.655 12.011 28.316 1.00 0.00 C ATOM 458 CD ARG A 29 -1.274 12.842 29.452 1.00 0.00 C ATOM 459 NE ARG A 29 -2.383 12.137 30.115 1.00 0.00 N ATOM 460 CZ ARG A 29 -2.960 12.429 31.271 1.00 0.00 C ATOM 461 NH1 ARG A 29 -2.600 13.461 32.003 1.00 0.00 N ATOM 462 NH2 ARG A 29 -3.934 11.652 31.692 1.00 0.00 N ATOM 0 H ARG A 29 -1.914 9.318 26.957 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.492 11.662 27.800 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.865 11.476 26.244 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.679 12.965 26.683 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.498 10.995 28.677 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.327 12.422 28.083 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.505 13.079 30.187 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.635 13.789 29.052 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.753 11.323 29.624 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.849 14.074 31.686 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.072 13.648 32.887 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.225 10.851 31.132 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.398 11.851 32.578 1.00 0.00 H new ATOM 476 N ALA A 30 -3.843 10.121 25.068 1.00 0.00 N ATOM 477 CA ALA A 30 -4.573 10.068 23.793 1.00 0.00 C ATOM 478 C ALA A 30 -6.066 10.442 23.972 1.00 0.00 C ATOM 479 O ALA A 30 -6.593 10.303 25.084 1.00 0.00 O ATOM 480 CB ALA A 30 -4.404 8.658 23.202 1.00 0.00 C ATOM 0 H ALA A 30 -3.584 9.201 25.424 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.161 10.805 23.103 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.938 8.594 22.254 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.345 8.457 23.036 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.809 7.922 23.896 1.00 0.00 H new ATOM 486 N PRO A 31 -6.768 10.882 22.905 1.00 0.00 N ATOM 487 CA PRO A 31 -8.201 11.160 22.960 1.00 0.00 C ATOM 488 C PRO A 31 -8.997 9.883 23.255 1.00 0.00 C ATOM 489 O PRO A 31 -8.640 8.789 22.811 1.00 0.00 O ATOM 490 CB PRO A 31 -8.566 11.783 21.608 1.00 0.00 C ATOM 491 CG PRO A 31 -7.494 11.240 20.666 1.00 0.00 C ATOM 492 CD PRO A 31 -6.262 11.153 21.564 1.00 0.00 C ATOM 0 HA PRO A 31 -8.450 11.846 23.769 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.567 11.491 21.288 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.549 12.872 21.650 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.768 10.266 20.261 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.329 11.903 19.817 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.591 10.361 21.232 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.694 12.083 21.541 1.00 0.00 H new ATOM 500 N ARG A 32 -10.078 10.036 24.025 1.00 0.00 N ATOM 501 CA ARG A 32 -10.916 8.936 24.515 1.00 0.00 C ATOM 502 C ARG A 32 -12.193 8.788 23.676 1.00 0.00 C ATOM 503 O ARG A 32 -12.840 9.767 23.299 1.00 0.00 O ATOM 504 CB ARG A 32 -11.204 9.133 26.009 1.00 0.00 C ATOM 505 CG ARG A 32 -9.923 9.088 26.864 1.00 0.00 C ATOM 506 CD ARG A 32 -10.239 9.233 28.357 1.00 0.00 C ATOM 507 NE ARG A 32 -9.059 8.932 29.189 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.864 9.334 30.439 1.00 0.00 C ATOM 509 NH1 ARG A 32 -9.772 10.022 31.100 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.739 9.034 31.053 1.00 0.00 N ATOM 0 H ARG A 32 -10.404 10.952 24.333 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.377 7.995 24.403 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.703 10.091 26.157 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.892 8.359 26.349 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.402 8.146 26.691 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.249 9.887 26.554 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.581 10.248 28.561 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.055 8.562 28.624 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.326 8.363 28.765 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.657 10.261 30.652 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.591 10.316 32.060 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.022 8.495 30.568 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.585 9.341 32.013 1.00 0.00 H new ATOM 524 N LYS A 33 -12.522 7.533 23.362 1.00 0.00 N ATOM 525 CA LYS A 33 -13.565 7.123 22.403 1.00 0.00 C ATOM 526 C LYS A 33 -15.009 7.408 22.876 1.00 0.00 C ATOM 527 O LYS A 33 -15.254 7.756 24.031 1.00 0.00 O ATOM 528 CB LYS A 33 -13.358 5.624 22.083 1.00 0.00 C ATOM 529 CG LYS A 33 -11.981 5.351 21.455 1.00 0.00 C ATOM 530 CD LYS A 33 -11.752 3.860 21.180 1.00 0.00 C ATOM 531 CE LYS A 33 -10.306 3.662 20.704 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.990 2.235 20.447 1.00 0.00 N ATOM 0 H LYS A 33 -12.050 6.734 23.786 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.453 7.731 21.505 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.461 5.041 22.998 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.140 5.288 21.402 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.893 5.908 20.522 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.201 5.719 22.121 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.936 3.277 22.083 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.451 3.504 20.423 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.143 4.238 19.793 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.621 4.054 21.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.089 1.991 20.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.748 1.637 20.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.912 2.076 19.422 1.00 0.00 H new ATOM 546 N LYS A 34 -15.994 7.189 21.997 1.00 0.00 N ATOM 547 CA LYS A 34 -17.437 7.315 22.290 1.00 0.00 C ATOM 548 C LYS A 34 -18.048 6.030 22.912 1.00 0.00 C ATOM 549 O LYS A 34 -19.234 5.735 22.742 1.00 0.00 O ATOM 550 CB LYS A 34 -18.139 7.788 20.995 1.00 0.00 C ATOM 551 CG LYS A 34 -19.454 8.544 21.263 1.00 0.00 C ATOM 552 CD LYS A 34 -20.192 8.940 19.974 1.00 0.00 C ATOM 553 CE LYS A 34 -19.397 9.949 19.131 1.00 0.00 C ATOM 554 NZ LYS A 34 -20.153 10.371 17.923 1.00 0.00 N ATOM 0 H LYS A 34 -15.810 6.911 21.033 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.596 8.060 23.069 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.462 8.435 20.437 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.346 6.923 20.364 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -20.108 7.920 21.872 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -19.239 9.442 21.843 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -20.385 8.047 19.380 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -21.161 9.368 20.230 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -19.161 10.824 19.737 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -18.448 9.505 18.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -19.586 11.052 17.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -20.356 9.539 17.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -21.047 10.818 18.211 1.00 0.00 H new ATOM 568 N GLY A 35 -17.230 5.221 23.597 1.00 0.00 N ATOM 569 CA GLY A 35 -17.618 3.917 24.149 1.00 0.00 C ATOM 570 C GLY A 35 -16.519 3.193 24.923 1.00 0.00 C ATOM 571 O GLY A 35 -15.415 3.709 25.109 1.00 0.00 O ATOM 0 H GLY A 35 -16.257 5.461 23.787 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.474 4.058 24.809 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.948 3.277 23.331 1.00 0.00 H new ATOM 575 N CYS A 36 -16.854 1.987 25.373 1.00 0.00 N ATOM 576 CA CYS A 36 -16.025 1.095 26.187 1.00 0.00 C ATOM 577 C CYS A 36 -14.729 0.664 25.496 1.00 0.00 C ATOM 578 O CYS A 36 -14.739 0.290 24.321 1.00 0.00 O ATOM 579 CB CYS A 36 -16.875 -0.126 26.519 1.00 0.00 C ATOM 580 SG CYS A 36 -16.083 -1.484 27.415 1.00 0.00 S ATOM 0 H CYS A 36 -17.766 1.579 25.168 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.711 1.632 27.082 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.730 0.210 27.106 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.268 -0.525 25.584 1.00 0.00 H new ATOM 585 N TRP A 37 -13.612 0.660 26.226 1.00 0.00 N ATOM 586 CA TRP A 37 -12.338 0.123 25.732 1.00 0.00 C ATOM 587 C TRP A 37 -12.232 -1.406 25.863 1.00 0.00 C ATOM 588 O TRP A 37 -11.442 -2.020 25.146 1.00 0.00 O ATOM 589 CB TRP A 37 -11.181 0.787 26.485 1.00 0.00 C ATOM 590 CG TRP A 37 -11.147 2.281 26.471 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.324 3.072 25.389 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.937 3.184 27.596 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.244 4.396 25.767 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.012 4.521 27.117 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.711 3.010 28.978 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.887 5.625 27.965 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.605 4.114 29.844 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.699 5.423 29.340 1.00 0.00 C ATOM 0 H TRP A 37 -13.563 1.028 27.176 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.287 0.350 24.667 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.215 0.456 27.523 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.245 0.420 26.064 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.501 2.721 24.383 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.344 5.183 25.126 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.618 2.011 29.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.935 6.627 27.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.451 3.955 30.901 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.627 6.268 30.008 1.00 0.00 H new ATOM 609 N LYS A 38 -12.994 -2.029 26.767 1.00 0.00 N ATOM 610 CA LYS A 38 -12.899 -3.463 27.071 1.00 0.00 C ATOM 611 C LYS A 38 -13.738 -4.345 26.124 1.00 0.00 C ATOM 612 O LYS A 38 -13.320 -5.462 25.822 1.00 0.00 O ATOM 613 CB LYS A 38 -13.228 -3.656 28.564 1.00 0.00 C ATOM 614 CG LYS A 38 -13.067 -5.110 29.034 1.00 0.00 C ATOM 615 CD LYS A 38 -13.004 -5.260 30.562 1.00 0.00 C ATOM 616 CE LYS A 38 -14.162 -4.622 31.344 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.488 -5.154 30.954 1.00 0.00 N ATOM 0 H LYS A 38 -13.705 -1.546 27.317 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.882 -3.808 26.888 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.578 -3.014 29.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.252 -3.332 28.749 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.901 -5.700 28.654 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.158 -5.525 28.599 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.970 -6.322 30.803 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.069 -4.823 30.913 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.009 -4.790 32.410 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.149 -3.544 31.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.100 -5.209 31.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.922 -4.523 30.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.375 -6.104 30.545 1.00 0.00 H new ATOM 631 N CYS A 39 -14.867 -3.844 25.608 1.00 0.00 N ATOM 632 CA CYS A 39 -15.677 -4.549 24.585 1.00 0.00 C ATOM 633 C CYS A 39 -15.950 -3.784 23.278 1.00 0.00 C ATOM 634 O CYS A 39 -16.246 -4.417 22.261 1.00 0.00 O ATOM 635 CB CYS A 39 -17.003 -5.022 25.181 1.00 0.00 C ATOM 636 SG CYS A 39 -18.336 -3.790 25.256 1.00 0.00 S ATOM 0 H CYS A 39 -15.252 -2.940 25.882 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.046 -5.388 24.293 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.356 -5.873 24.598 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.814 -5.384 26.192 1.00 0.00 H new ATOM 641 N GLY A 40 -15.832 -2.450 23.270 1.00 0.00 N ATOM 642 CA GLY A 40 -15.984 -1.605 22.074 1.00 0.00 C ATOM 643 C GLY A 40 -17.369 -0.980 21.873 1.00 0.00 C ATOM 644 O GLY A 40 -17.492 -0.077 21.043 1.00 0.00 O ATOM 0 H GLY A 40 -15.624 -1.914 24.113 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.247 -0.803 22.122 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.745 -2.204 21.196 1.00 0.00 H new ATOM 648 N LYS A 41 -18.413 -1.414 22.593 1.00 0.00 N ATOM 649 CA LYS A 41 -19.766 -0.837 22.459 1.00 0.00 C ATOM 650 C LYS A 41 -19.924 0.503 23.211 1.00 0.00 C ATOM 651 O LYS A 41 -19.202 0.803 24.165 1.00 0.00 O ATOM 652 CB LYS A 41 -20.857 -1.860 22.848 1.00 0.00 C ATOM 653 CG LYS A 41 -21.056 -2.980 21.805 1.00 0.00 C ATOM 654 CD LYS A 41 -20.245 -4.251 22.090 1.00 0.00 C ATOM 655 CE LYS A 41 -20.861 -5.052 23.248 1.00 0.00 C ATOM 656 NZ LYS A 41 -19.897 -6.039 23.781 1.00 0.00 N ATOM 0 H LYS A 41 -18.350 -2.166 23.279 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.903 -0.601 21.404 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.596 -2.310 23.806 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.802 -1.335 22.989 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -22.114 -3.239 21.762 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.781 -2.599 20.821 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.208 -4.871 21.194 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -19.217 -3.983 22.335 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -21.168 -4.372 24.043 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -21.759 -5.565 22.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -20.413 -6.804 24.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -19.338 -6.435 22.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -19.261 -5.572 24.459 1.00 0.00 H new ATOM 670 N GLU A 42 -20.869 1.324 22.756 1.00 0.00 N ATOM 671 CA GLU A 42 -21.161 2.665 23.271 1.00 0.00 C ATOM 672 C GLU A 42 -22.045 2.657 24.537 1.00 0.00 C ATOM 673 O GLU A 42 -22.522 1.611 24.988 1.00 0.00 O ATOM 674 CB GLU A 42 -21.768 3.535 22.146 1.00 0.00 C ATOM 675 CG GLU A 42 -23.118 3.059 21.576 1.00 0.00 C ATOM 676 CD GLU A 42 -22.953 2.070 20.409 1.00 0.00 C ATOM 677 OE1 GLU A 42 -22.642 0.882 20.660 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.130 2.476 19.237 1.00 0.00 O ATOM 0 H GLU A 42 -21.481 1.063 21.983 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.217 3.106 23.590 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.894 4.549 22.526 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.050 3.588 21.328 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.696 2.585 22.369 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.690 3.923 21.237 1.00 0.00 H new ATOM 685 N GLY A 43 -22.267 3.843 25.117 1.00 0.00 N ATOM 686 CA GLY A 43 -23.258 4.081 26.178 1.00 0.00 C ATOM 687 C GLY A 43 -22.832 3.711 27.602 1.00 0.00 C ATOM 688 O GLY A 43 -23.655 3.815 28.512 1.00 0.00 O ATOM 0 H GLY A 43 -21.752 4.684 24.857 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.526 5.138 26.165 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.161 3.520 25.935 1.00 0.00 H new ATOM 692 N HIS A 44 -21.585 3.289 27.821 1.00 0.00 N ATOM 693 CA HIS A 44 -21.081 2.847 29.124 1.00 0.00 C ATOM 694 C HIS A 44 -19.545 2.989 29.264 1.00 0.00 C ATOM 695 O HIS A 44 -18.815 3.073 28.271 1.00 0.00 O ATOM 696 CB HIS A 44 -21.565 1.400 29.367 1.00 0.00 C ATOM 697 CG HIS A 44 -20.935 0.352 28.490 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.251 0.068 27.184 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.937 -0.508 28.853 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.453 -0.935 26.774 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.636 -1.336 27.760 1.00 0.00 N ATOM 0 H HIS A 44 -20.883 3.244 27.083 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.484 3.501 29.897 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.373 1.141 30.408 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.645 1.368 29.224 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -21.964 0.535 26.624 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.459 -0.545 29.821 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.468 -1.361 25.782 1.00 0.00 H new ATOM 709 N GLN A 45 -19.062 3.003 30.512 1.00 0.00 N ATOM 710 CA GLN A 45 -17.639 2.904 30.861 1.00 0.00 C ATOM 711 C GLN A 45 -17.308 1.452 31.229 1.00 0.00 C ATOM 712 O GLN A 45 -18.151 0.732 31.769 1.00 0.00 O ATOM 713 CB GLN A 45 -17.304 3.827 32.046 1.00 0.00 C ATOM 714 CG GLN A 45 -17.341 5.319 31.671 1.00 0.00 C ATOM 715 CD GLN A 45 -16.864 6.243 32.800 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.701 5.860 33.954 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.619 7.505 32.516 1.00 0.00 N ATOM 0 H GLN A 45 -19.666 3.086 31.330 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.044 3.215 30.002 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.011 3.643 32.855 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.313 3.577 32.426 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.718 5.481 30.791 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.360 5.591 31.394 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.747 7.848 31.564 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.301 8.140 33.248 1.00 0.00 H new ATOM 726 N MET A 46 -16.070 1.019 30.976 1.00 0.00 N ATOM 727 CA MET A 46 -15.686 -0.394 31.071 1.00 0.00 C ATOM 728 C MET A 46 -15.762 -1.026 32.478 1.00 0.00 C ATOM 729 O MET A 46 -15.768 -2.252 32.587 1.00 0.00 O ATOM 730 CB MET A 46 -14.316 -0.587 30.413 1.00 0.00 C ATOM 731 CG MET A 46 -13.164 0.123 31.119 1.00 0.00 C ATOM 732 SD MET A 46 -11.554 -0.418 30.509 1.00 0.00 S ATOM 733 CE MET A 46 -10.488 0.448 31.685 1.00 0.00 C ATOM 0 H MET A 46 -15.306 1.636 30.700 1.00 0.00 H new ATOM 0 HA MET A 46 -16.448 -0.952 30.527 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.096 -1.654 30.370 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.369 -0.231 29.384 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.261 1.199 30.977 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.226 -0.064 32.191 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.446 0.331 31.386 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.745 1.507 31.698 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.629 0.029 32.681 1.00 0.00 H new ATOM 743 N LYS A 47 -15.875 -0.238 33.555 1.00 0.00 N ATOM 744 CA LYS A 47 -16.169 -0.745 34.911 1.00 0.00 C ATOM 745 C LYS A 47 -17.630 -1.195 35.124 1.00 0.00 C ATOM 746 O LYS A 47 -17.894 -2.006 36.013 1.00 0.00 O ATOM 747 CB LYS A 47 -15.754 0.275 35.989 1.00 0.00 C ATOM 748 CG LYS A 47 -16.163 1.729 35.713 1.00 0.00 C ATOM 749 CD LYS A 47 -15.935 2.623 36.936 1.00 0.00 C ATOM 750 CE LYS A 47 -16.319 4.071 36.604 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.943 5.012 37.692 1.00 0.00 N ATOM 0 H LYS A 47 -15.765 0.775 33.515 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.565 -1.647 35.013 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.187 -0.032 36.941 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.671 0.236 36.104 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.591 2.114 34.869 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.214 1.764 35.428 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.530 2.263 37.776 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.890 2.576 37.242 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.829 4.373 35.679 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.393 4.130 36.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -16.522 5.873 37.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -16.106 4.560 38.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.938 5.262 37.602 1.00 0.00 H new ATOM 765 N ASP A 48 -18.579 -0.714 34.313 1.00 0.00 N ATOM 766 CA ASP A 48 -19.984 -1.162 34.325 1.00 0.00 C ATOM 767 C ASP A 48 -20.191 -2.461 33.512 1.00 0.00 C ATOM 768 O ASP A 48 -21.241 -3.100 33.581 1.00 0.00 O ATOM 769 CB ASP A 48 -20.854 -0.018 33.776 1.00 0.00 C ATOM 770 CG ASP A 48 -22.362 -0.273 33.955 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.819 -0.383 35.118 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.089 -0.318 32.934 1.00 0.00 O ATOM 0 H ASP A 48 -18.394 0.009 33.618 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.275 -1.400 35.348 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.585 0.910 34.280 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.637 0.120 32.717 1.00 0.00 H new ATOM 777 N CYS A 49 -19.176 -2.849 32.737 1.00 0.00 N ATOM 778 CA CYS A 49 -19.190 -3.928 31.749 1.00 0.00 C ATOM 779 C CYS A 49 -18.603 -5.242 32.286 1.00 0.00 C ATOM 780 O CYS A 49 -17.552 -5.240 32.938 1.00 0.00 O ATOM 781 CB CYS A 49 -18.393 -3.402 30.559 1.00 0.00 C ATOM 782 SG CYS A 49 -18.120 -4.537 29.196 1.00 0.00 S ATOM 0 H CYS A 49 -18.267 -2.389 32.786 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.214 -4.182 31.475 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.906 -2.522 30.170 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.421 -3.069 30.923 1.00 0.00 H new ATOM 787 N THR A 50 -19.261 -6.373 31.997 1.00 0.00 N ATOM 788 CA THR A 50 -18.953 -7.703 32.564 1.00 0.00 C ATOM 789 C THR A 50 -17.982 -8.537 31.730 1.00 0.00 C ATOM 790 O THR A 50 -17.170 -9.261 32.305 1.00 0.00 O ATOM 791 CB THR A 50 -20.252 -8.495 32.770 1.00 0.00 C ATOM 792 OG1 THR A 50 -21.000 -8.477 31.571 1.00 0.00 O ATOM 793 CG2 THR A 50 -21.106 -7.892 33.887 1.00 0.00 C ATOM 0 H THR A 50 -20.045 -6.394 31.345 1.00 0.00 H new ATOM 0 HA THR A 50 -18.453 -7.510 33.513 1.00 0.00 H new ATOM 0 HB THR A 50 -19.985 -9.514 33.049 1.00 0.00 H new ATOM 0 HG1 THR A 50 -21.830 -8.983 31.696 1.00 0.00 H new ATOM 0 HG21 THR A 50 -22.017 -8.478 34.005 1.00 0.00 H new ATOM 0 HG22 THR A 50 -20.544 -7.903 34.821 1.00 0.00 H new ATOM 0 HG23 THR A 50 -21.366 -6.865 33.632 1.00 0.00 H new ATOM 801 N GLU A 51 -18.048 -8.445 30.402 1.00 0.00 N ATOM 802 CA GLU A 51 -17.231 -9.251 29.479 1.00 0.00 C ATOM 803 C GLU A 51 -15.753 -8.810 29.455 1.00 0.00 C ATOM 804 O GLU A 51 -15.426 -7.674 29.811 1.00 0.00 O ATOM 805 CB GLU A 51 -17.872 -9.305 28.081 1.00 0.00 C ATOM 806 CG GLU A 51 -17.988 -7.950 27.374 1.00 0.00 C ATOM 807 CD GLU A 51 -18.720 -8.098 26.034 1.00 0.00 C ATOM 808 OE1 GLU A 51 -18.085 -8.491 25.028 1.00 0.00 O ATOM 809 OE2 GLU A 51 -19.937 -7.804 25.961 1.00 0.00 O ATOM 0 H GLU A 51 -18.678 -7.801 29.925 1.00 0.00 H new ATOM 0 HA GLU A 51 -17.214 -10.272 29.859 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -17.286 -9.977 27.454 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -18.868 -9.739 28.170 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -18.524 -7.247 28.011 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -16.994 -7.535 27.207 1.00 0.00 H new ATOM 816 N ARG A 52 -14.848 -9.721 29.075 1.00 0.00 N ATOM 817 CA ARG A 52 -13.388 -9.556 29.208 1.00 0.00 C ATOM 818 C ARG A 52 -12.649 -9.580 27.856 1.00 0.00 C ATOM 819 O ARG A 52 -13.127 -10.160 26.878 1.00 0.00 O ATOM 820 CB ARG A 52 -12.828 -10.666 30.125 1.00 0.00 C ATOM 821 CG ARG A 52 -13.533 -10.842 31.486 1.00 0.00 C ATOM 822 CD ARG A 52 -13.669 -9.574 32.342 1.00 0.00 C ATOM 823 NE ARG A 52 -12.364 -8.997 32.712 1.00 0.00 N ATOM 824 CZ ARG A 52 -12.177 -7.914 33.460 1.00 0.00 C ATOM 825 NH1 ARG A 52 -13.185 -7.236 33.969 1.00 0.00 N ATOM 826 NH2 ARG A 52 -10.955 -7.496 33.711 1.00 0.00 N ATOM 0 H ARG A 52 -15.112 -10.613 28.657 1.00 0.00 H new ATOM 0 HA ARG A 52 -13.216 -8.572 29.643 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -12.878 -11.613 29.588 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -11.774 -10.460 30.309 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -14.530 -11.244 31.307 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.987 -11.589 32.062 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -14.248 -8.831 31.794 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -14.228 -9.810 33.248 1.00 0.00 H new ATOM 0 HE ARG A 52 -11.531 -9.471 32.363 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -14.143 -7.538 33.793 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -13.007 -6.409 34.539 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -10.155 -8.002 33.332 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -10.808 -6.665 34.284 1.00 0.00 H new ATOM 840 N GLN A 53 -11.446 -8.993 27.820 1.00 0.00 N ATOM 841 CA GLN A 53 -10.531 -9.039 26.664 1.00 0.00 C ATOM 842 C GLN A 53 -9.766 -10.373 26.563 1.00 0.00 C ATOM 843 O GLN A 53 -9.458 -10.811 25.454 1.00 0.00 O ATOM 844 CB GLN A 53 -9.535 -7.866 26.753 1.00 0.00 C ATOM 845 CG GLN A 53 -10.178 -6.542 26.301 1.00 0.00 C ATOM 846 CD GLN A 53 -9.283 -5.324 26.529 1.00 0.00 C ATOM 847 OE1 GLN A 53 -8.861 -4.637 25.606 1.00 0.00 O ATOM 848 NE2 GLN A 53 -8.976 -4.991 27.765 1.00 0.00 N ATOM 0 H GLN A 53 -11.071 -8.462 28.606 1.00 0.00 H new ATOM 0 HA GLN A 53 -11.138 -8.954 25.763 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -9.179 -7.767 27.778 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -8.664 -8.079 26.133 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -10.424 -6.609 25.241 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -11.116 -6.400 26.838 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -9.319 -5.552 28.545 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -8.395 -4.172 27.943 1.00 0.00 H new ATOM 857 N ALA A 54 -9.485 -11.032 27.692 1.00 0.00 N ATOM 858 CA ALA A 54 -8.804 -12.329 27.766 1.00 0.00 C ATOM 859 C ALA A 54 -9.671 -13.391 28.472 1.00 0.00 C ATOM 860 O ALA A 54 -10.528 -13.057 29.298 1.00 0.00 O ATOM 861 CB ALA A 54 -7.465 -12.122 28.488 1.00 0.00 C ATOM 0 H ALA A 54 -9.734 -10.665 28.610 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.627 -12.708 26.759 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.938 -13.073 28.556 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -6.857 -11.410 27.930 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.648 -11.736 29.491 1.00 0.00 H new ATOM 867 N ASN A 55 -9.428 -14.671 28.163 1.00 0.00 N ATOM 868 CA ASN A 55 -10.164 -15.839 28.674 1.00 0.00 C ATOM 869 C ASN A 55 -9.351 -17.144 28.539 1.00 0.00 C ATOM 870 O ASN A 55 -9.273 -17.901 29.532 1.00 0.00 O ATOM 871 CB ASN A 55 -11.530 -15.934 27.956 1.00 0.00 C ATOM 872 CG ASN A 55 -12.391 -17.087 28.453 1.00 0.00 C ATOM 873 OD1 ASN A 55 -12.602 -18.084 27.775 1.00 0.00 O ATOM 874 ND2 ASN A 55 -12.921 -16.986 29.653 1.00 0.00 N ATOM 875 OXT ASN A 55 -8.784 -17.393 27.448 1.00 0.00 O ATOM 0 H ASN A 55 -8.680 -14.935 27.522 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.334 -15.704 29.742 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -12.072 -14.998 28.095 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -11.363 -16.049 26.885 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -13.507 -17.738 30.017 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -12.746 -16.156 30.219 1.00 0.00 H new TER 882 ASN A 55 HETATM 883 ZN ZN A 101 -3.057 4.906 25.545 1.00 0.00 ZN HETATM 884 ZN ZN A 102 -17.989 -2.910 27.434 1.00 0.00 ZN HETATM 885 C9 1HF A 103 -8.902 2.784 34.967 1.00 0.00 C HETATM 886 C10 1HF A 103 -9.450 4.042 35.078 1.00 0.00 C HETATM 887 C13 1HF A 103 -9.251 6.184 32.359 1.00 0.00 C HETATM 888 C6 1HF A 103 -5.808 -0.846 31.816 1.00 0.00 C HETATM 889 C4 1HF A 103 -5.273 -2.812 33.426 1.00 0.00 C HETATM 890 C3 1HF A 103 -4.416 -3.911 33.587 1.00 0.00 C HETATM 891 N1 1HF A 103 -7.153 -0.335 33.758 1.00 0.00 N HETATM 892 C2 1HF A 103 -3.444 -4.207 32.617 1.00 0.00 C HETATM 893 C 1HF A 103 -4.192 -2.354 31.330 1.00 0.00 C HETATM 894 C1 1HF A 103 -3.337 -3.431 31.460 1.00 0.00 C HETATM 895 C5 1HF A 103 -5.123 -2.028 32.285 1.00 0.00 C HETATM 896 N 1HF A 103 -6.709 -0.088 32.358 1.00 0.00 N HETATM 897 C7 1HF A 103 -7.789 0.668 34.250 1.00 0.00 C HETATM 898 C8 1HF A 103 -5.218 -0.496 30.494 1.00 0.00 C HETATM 899 O 1HF A 103 -5.422 0.430 29.724 1.00 0.00 O HETATM 900 N2 1HF A 103 -4.275 -1.423 30.283 1.00 0.00 N HETATM 901 S 1HF A 103 -8.159 2.214 33.502 1.00 0.00 S HETATM 902 C11 1HF A 103 -9.502 5.013 34.142 1.00 0.00 C HETATM 903 C12 1HF A 103 -8.851 1.776 36.017 1.00 0.00 C HETATM 904 O1 1HF A 103 -9.250 1.847 37.162 1.00 0.00 O HETATM 905 N3 1HF A 103 -8.256 0.696 35.536 1.00 0.00 N HETATM 906 O2 1HF A 103 -8.987 4.937 32.870 1.00 0.00 O HETATM 907 C14 1HF A 103 -9.920 6.996 33.235 1.00 0.00 C HETATM 908 C15 1HF A 103 -10.080 6.223 34.421 1.00 0.00 C HETATM 909 S1 1HF A 103 -4.542 -4.958 35.035 1.00 0.00 S HETATM 910 O3 1HF A 103 -4.606 -6.321 34.482 1.00 0.00 O HETATM 911 O4 1HF A 103 -3.288 -4.709 35.766 1.00 0.00 O HETATM 912 O5 1HF A 103 -5.751 -4.528 35.756 1.00 0.00 O HETATM 0 H9 1HF A 103 -9.898 4.284 36.042 1.00 0.00 H new HETATM 0 H8 1HF A 103 -8.144 -0.125 36.131 1.00 0.00 H new HETATM 0 H7 1HF A 103 -2.605 -3.667 30.688 1.00 0.00 H new HETATM 0 H6 1HF A 103 -2.768 -5.049 32.768 1.00 0.00 H new HETATM 0 H4 1HF A 103 -6.033 -2.579 34.171 1.00 0.00 H new HETATM 0 H2 1HF A 103 -3.273 -5.249 36.584 1.00 0.00 H new HETATM 0 H12 1HF A 103 -8.957 6.496 31.357 1.00 0.00 H new HETATM 0 H11 1HF A 103 -10.259 8.018 33.062 1.00 0.00 H new HETATM 0 H10 1HF A 103 -10.559 6.529 35.351 1.00 0.00 H new HETATM 0 H1 1HF A 103 -3.683 -1.450 29.453 1.00 0.00 H new HETATM 922 C9 1HF A 104 -12.706 3.133 35.124 1.00 0.00 C HETATM 923 C10 1HF A 104 -12.353 2.111 35.976 1.00 0.00 C HETATM 924 C13 1HF A 104 -12.335 -1.127 34.733 1.00 0.00 C HETATM 925 C6 1HF A 104 -14.008 4.707 29.788 1.00 0.00 C HETATM 926 C4 1HF A 104 -13.954 7.298 29.931 1.00 0.00 C HETATM 927 C3 1HF A 104 -13.993 8.453 29.141 1.00 0.00 C HETATM 928 N1 1HF A 104 -13.785 5.159 32.139 1.00 0.00 N HETATM 929 C2 1HF A 104 -14.066 8.355 27.741 1.00 0.00 C HETATM 930 C 1HF A 104 -14.126 5.979 27.924 1.00 0.00 C HETATM 931 C1 1HF A 104 -14.096 7.104 27.118 1.00 0.00 C HETATM 932 C5 1HF A 104 -14.035 6.062 29.292 1.00 0.00 C HETATM 933 N 1HF A 104 -13.930 4.228 30.989 1.00 0.00 N HETATM 934 C7 1HF A 104 -13.398 4.560 33.206 1.00 0.00 C HETATM 935 C8 1HF A 104 -14.123 3.799 28.614 1.00 0.00 C HETATM 936 O 1HF A 104 -14.184 2.582 28.539 1.00 0.00 O HETATM 937 N2 1HF A 104 -14.188 4.619 27.554 1.00 0.00 N HETATM 938 S 1HF A 104 -12.981 2.873 33.429 1.00 0.00 S HETATM 939 C11 1HF A 104 -12.220 0.800 35.687 1.00 0.00 C HETATM 940 C12 1HF A 104 -12.930 4.523 35.493 1.00 0.00 C HETATM 941 O1 1HF A 104 -12.866 5.041 36.589 1.00 0.00 O HETATM 942 N3 1HF A 104 -13.282 5.194 34.411 1.00 0.00 N HETATM 943 O2 1HF A 104 -12.443 0.217 34.464 1.00 0.00 O HETATM 944 C14 1HF A 104 -12.020 -1.386 36.040 1.00 0.00 C HETATM 945 C15 1HF A 104 -11.948 -0.108 36.673 1.00 0.00 C HETATM 946 S1 1HF A 104 -13.897 10.050 29.946 1.00 0.00 S HETATM 947 O3 1HF A 104 -14.810 9.935 31.093 1.00 0.00 O HETATM 948 O4 1HF A 104 -12.482 10.140 30.341 1.00 0.00 O HETATM 949 O5 1HF A 104 -14.288 11.044 28.933 1.00 0.00 O HETATM 0 H9 1HF A 104 -12.157 2.396 37.010 1.00 0.00 H new HETATM 0 H8 1HF A 104 -13.469 6.195 34.476 1.00 0.00 H new HETATM 0 H7 1HF A 104 -14.096 7.017 26.031 1.00 0.00 H new HETATM 0 H6 1HF A 104 -14.099 9.261 27.136 1.00 0.00 H new HETATM 0 H4 1HF A 104 -13.863 7.363 31.015 1.00 0.00 H new HETATM 0 H2 1HF A 104 -12.412 10.106 31.318 1.00 0.00 H new HETATM 0 H12 1HF A 104 -12.484 -1.905 33.984 1.00 0.00 H new HETATM 0 H11 1HF A 104 -11.858 -2.361 36.500 1.00 0.00 H new HETATM 0 H10 1HF A 104 -11.724 0.100 37.719 1.00 0.00 H new HETATM 0 H1 1HF A 104 -14.273 4.296 26.590 1.00 0.00 H new