USER MOD reduce.3.24.130724 H: found=0, std=0, add=672, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 670 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 31 HIS HD1 : A 31 HIS ND1 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 74 HIS HD1 : A 74 HIS ND1 : A 103 ZNZN :(H bumps) USER MOD Set 1.1: A 89 SER OG : rot 98:sc= 1.49 USER MOD Set 1.2: A 93 HIS : no HD1:sc= -1.25 K(o=0.25,f=-0.62) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.1 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= -1.3 (180deg=-1.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -0.0341 (180deg=-0.331) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 1.32 (180deg=1.11) USER MOD Single : A 30 TYR OH : rot 165:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.65) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 169:sc= -0.0147 (180deg=-0.158) USER MOD Single : A 44 LYS NZ :NH3+ -167:sc= 1.18 (180deg=0.411) USER MOD Single : A 50 HIS : no HD1:sc= -1.79 K(o=-1.8,f=-2.9!) USER MOD Single : A 51 GLN : amide:sc= 0.429 X(o=0.43,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 170:sc= -0.0203 (180deg=-0.227) USER MOD Single : A 61 SER OG : rot -80:sc= -0.104 USER MOD Single : A 65 MET CE :methyl 163:sc= -0.0598 (180deg=-0.456) USER MOD Single : A 68 SER OG : rot 99:sc= 0.194 USER MOD Single : A 69 SER OG : rot 24:sc= 0.77 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN :FLIP amide:sc= -0.243 F(o=-2,f=-0.24) USER MOD Single : A 78 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 82 SER OG : rot 170:sc= 0.687 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0.0149 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.700 -12.010 15.288 1.00 6.55 N ATOM 2 CA GLY A 1 8.973 -11.368 15.704 1.00 6.13 C ATOM 3 C GLY A 1 8.807 -9.882 15.961 1.00 5.56 C ATOM 4 O GLY A 1 7.689 -9.365 15.948 1.00 5.62 O ATOM 0 H1 GLY A 1 7.491 -12.808 15.921 1.00 6.55 H new ATOM 0 H2 GLY A 1 6.928 -11.315 15.340 1.00 6.55 H new ATOM 0 H3 GLY A 1 7.789 -12.357 14.312 1.00 6.55 H new ATOM 0 HA2 GLY A 1 9.344 -11.852 16.607 1.00 6.13 H new ATOM 0 HA3 GLY A 1 9.725 -11.519 14.929 1.00 6.13 H new ATOM 10 N ALA A 2 9.917 -9.192 16.200 1.00 5.41 N ATOM 11 CA ALA A 2 9.891 -7.757 16.462 1.00 5.31 C ATOM 12 C ALA A 2 9.783 -6.970 15.162 1.00 4.43 C ATOM 13 O ALA A 2 10.800 -6.644 14.544 1.00 4.77 O ATOM 14 CB ALA A 2 11.137 -7.336 17.226 1.00 6.37 C ATOM 0 H ALA A 2 10.849 -9.605 16.218 1.00 5.41 H new ATOM 0 HA ALA A 2 9.013 -7.539 17.070 1.00 5.31 H new ATOM 0 HB1 ALA A 2 11.103 -6.263 17.414 1.00 6.37 H new ATOM 0 HB2 ALA A 2 11.179 -7.870 18.175 1.00 6.37 H new ATOM 0 HB3 ALA A 2 12.023 -7.573 16.637 1.00 6.37 H new ATOM 20 N MET A 3 8.546 -6.677 14.753 1.00 3.71 N ATOM 21 CA MET A 3 8.283 -5.952 13.509 1.00 3.29 C ATOM 22 C MET A 3 8.876 -6.706 12.325 1.00 2.27 C ATOM 23 O MET A 3 9.881 -6.291 11.741 1.00 2.62 O ATOM 24 CB MET A 3 8.845 -4.528 13.578 1.00 3.97 C ATOM 25 CG MET A 3 8.454 -3.648 12.399 1.00 4.59 C ATOM 26 SD MET A 3 6.668 -3.462 12.226 1.00 5.49 S ATOM 27 CE MET A 3 6.229 -2.873 13.859 1.00 6.18 C ATOM 0 H MET A 3 7.705 -6.933 15.271 1.00 3.71 H new ATOM 0 HA MET A 3 7.204 -5.882 13.373 1.00 3.29 H new ATOM 0 HB2 MET A 3 8.501 -4.057 14.499 1.00 3.97 H new ATOM 0 HB3 MET A 3 9.932 -4.580 13.634 1.00 3.97 H new ATOM 0 HG2 MET A 3 8.907 -2.664 12.520 1.00 4.59 H new ATOM 0 HG3 MET A 3 8.861 -4.075 11.482 1.00 4.59 H new ATOM 0 HE1 MET A 3 5.152 -2.711 13.910 1.00 6.18 H new ATOM 0 HE2 MET A 3 6.520 -3.614 14.603 1.00 6.18 H new ATOM 0 HE3 MET A 3 6.747 -1.935 14.059 1.00 6.18 H new ATOM 37 N GLU A 4 8.258 -7.831 11.997 1.00 1.66 N ATOM 38 CA GLU A 4 8.718 -8.664 10.901 1.00 1.27 C ATOM 39 C GLU A 4 8.548 -7.935 9.574 1.00 1.17 C ATOM 40 O GLU A 4 7.432 -7.764 9.085 1.00 1.64 O ATOM 41 CB GLU A 4 7.954 -9.990 10.878 1.00 2.01 C ATOM 42 CG GLU A 4 8.394 -10.927 9.768 1.00 2.51 C ATOM 43 CD GLU A 4 7.592 -12.208 9.738 1.00 3.17 C ATOM 44 OE1 GLU A 4 8.078 -13.231 10.260 1.00 3.76 O ATOM 45 OE2 GLU A 4 6.469 -12.196 9.195 1.00 3.52 O ATOM 0 H GLU A 4 7.432 -8.188 12.478 1.00 1.66 H new ATOM 0 HA GLU A 4 9.777 -8.876 11.050 1.00 1.27 H new ATOM 0 HB2 GLU A 4 8.084 -10.491 11.837 1.00 2.01 H new ATOM 0 HB3 GLU A 4 6.889 -9.784 10.767 1.00 2.01 H new ATOM 0 HG2 GLU A 4 8.297 -10.419 8.809 1.00 2.51 H new ATOM 0 HG3 GLU A 4 9.450 -11.166 9.896 1.00 2.51 H new ATOM 52 N ARG A 5 9.659 -7.490 9.017 1.00 0.96 N ATOM 53 CA ARG A 5 9.656 -6.800 7.740 1.00 0.91 C ATOM 54 C ARG A 5 9.300 -7.773 6.622 1.00 0.81 C ATOM 55 O ARG A 5 9.809 -8.899 6.580 1.00 0.84 O ATOM 56 CB ARG A 5 11.030 -6.179 7.495 1.00 0.98 C ATOM 57 CG ARG A 5 11.114 -5.318 6.245 1.00 1.45 C ATOM 58 CD ARG A 5 12.491 -4.695 6.110 1.00 1.50 C ATOM 59 NE ARG A 5 12.809 -3.831 7.246 1.00 2.16 N ATOM 60 CZ ARG A 5 14.034 -3.672 7.746 1.00 2.56 C ATOM 61 NH1 ARG A 5 15.067 -4.313 7.210 1.00 2.34 N ATOM 62 NH2 ARG A 5 14.222 -2.867 8.781 1.00 3.55 N ATOM 0 H ARG A 5 10.584 -7.596 9.434 1.00 0.96 H new ATOM 0 HA ARG A 5 8.908 -6.008 7.756 1.00 0.91 H new ATOM 0 HB2 ARG A 5 11.301 -5.572 8.359 1.00 0.98 H new ATOM 0 HB3 ARG A 5 11.769 -6.977 7.422 1.00 0.98 H new ATOM 0 HG2 ARG A 5 10.897 -5.924 5.366 1.00 1.45 H new ATOM 0 HG3 ARG A 5 10.358 -4.534 6.287 1.00 1.45 H new ATOM 0 HD2 ARG A 5 13.240 -5.483 6.031 1.00 1.50 H new ATOM 0 HD3 ARG A 5 12.539 -4.116 5.188 1.00 1.50 H new ATOM 0 HE ARG A 5 12.044 -3.317 7.684 1.00 2.16 H new ATOM 0 HH11 ARG A 5 14.925 -4.931 6.411 1.00 2.34 H new ATOM 0 HH12 ARG A 5 16.002 -4.187 7.597 1.00 2.34 H new ATOM 0 HH21 ARG A 5 13.431 -2.372 9.192 1.00 3.55 H new ATOM 0 HH22 ARG A 5 15.158 -2.742 9.167 1.00 3.55 H new ATOM 76 N GLU A 6 8.411 -7.346 5.739 1.00 0.77 N ATOM 77 CA GLU A 6 7.991 -8.162 4.612 1.00 0.72 C ATOM 78 C GLU A 6 9.150 -8.303 3.626 1.00 0.62 C ATOM 79 O GLU A 6 9.889 -7.348 3.387 1.00 0.73 O ATOM 80 CB GLU A 6 6.763 -7.522 3.954 1.00 0.85 C ATOM 81 CG GLU A 6 6.045 -8.409 2.951 1.00 1.17 C ATOM 82 CD GLU A 6 4.657 -7.892 2.629 1.00 1.78 C ATOM 83 OE1 GLU A 6 4.532 -6.989 1.781 1.00 2.22 O ATOM 84 OE2 GLU A 6 3.679 -8.380 3.243 1.00 2.46 O ATOM 0 H GLU A 6 7.963 -6.431 5.783 1.00 0.77 H new ATOM 0 HA GLU A 6 7.713 -9.161 4.949 1.00 0.72 H new ATOM 0 HB2 GLU A 6 6.058 -7.235 4.734 1.00 0.85 H new ATOM 0 HB3 GLU A 6 7.073 -6.606 3.451 1.00 0.85 H new ATOM 0 HG2 GLU A 6 6.632 -8.469 2.034 1.00 1.17 H new ATOM 0 HG3 GLU A 6 5.972 -9.421 3.349 1.00 1.17 H new ATOM 91 N ASP A 7 9.328 -9.499 3.081 1.00 0.54 N ATOM 92 CA ASP A 7 10.470 -9.782 2.213 1.00 0.53 C ATOM 93 C ASP A 7 10.036 -9.980 0.771 1.00 0.46 C ATOM 94 O ASP A 7 10.734 -10.616 -0.019 1.00 0.55 O ATOM 95 CB ASP A 7 11.229 -11.021 2.703 1.00 0.71 C ATOM 96 CG ASP A 7 10.363 -12.266 2.752 1.00 1.68 C ATOM 97 OD1 ASP A 7 9.654 -12.461 3.762 1.00 2.36 O ATOM 98 OD2 ASP A 7 10.389 -13.061 1.790 1.00 2.34 O ATOM 0 H ASP A 7 8.699 -10.289 3.222 1.00 0.54 H new ATOM 0 HA ASP A 7 11.133 -8.918 2.255 1.00 0.53 H new ATOM 0 HB2 ASP A 7 12.080 -11.202 2.046 1.00 0.71 H new ATOM 0 HB3 ASP A 7 11.630 -10.825 3.697 1.00 0.71 H new ATOM 103 N GLU A 8 8.899 -9.416 0.426 1.00 0.37 N ATOM 104 CA GLU A 8 8.363 -9.536 -0.914 1.00 0.34 C ATOM 105 C GLU A 8 7.551 -8.298 -1.251 1.00 0.28 C ATOM 106 O GLU A 8 7.002 -7.657 -0.361 1.00 0.29 O ATOM 107 CB GLU A 8 7.501 -10.794 -1.010 1.00 0.42 C ATOM 108 CG GLU A 8 6.947 -11.063 -2.397 1.00 0.46 C ATOM 109 CD GLU A 8 6.200 -12.372 -2.467 1.00 0.60 C ATOM 110 OE1 GLU A 8 6.802 -13.380 -2.889 1.00 0.71 O ATOM 111 OE2 GLU A 8 5.015 -12.408 -2.082 1.00 0.69 O ATOM 0 H GLU A 8 8.322 -8.864 1.061 1.00 0.37 H new ATOM 0 HA GLU A 8 9.179 -9.620 -1.631 1.00 0.34 H new ATOM 0 HB2 GLU A 8 8.094 -11.652 -0.695 1.00 0.42 H new ATOM 0 HB3 GLU A 8 6.670 -10.706 -0.310 1.00 0.42 H new ATOM 0 HG2 GLU A 8 6.280 -10.250 -2.684 1.00 0.46 H new ATOM 0 HG3 GLU A 8 7.765 -11.074 -3.117 1.00 0.46 H new ATOM 118 N CYS A 9 7.460 -7.971 -2.527 1.00 0.27 N ATOM 119 CA CYS A 9 6.754 -6.778 -2.941 1.00 0.25 C ATOM 120 C CYS A 9 5.271 -7.065 -3.037 1.00 0.32 C ATOM 121 O CYS A 9 4.832 -7.800 -3.919 1.00 0.38 O ATOM 122 CB CYS A 9 7.249 -6.303 -4.299 1.00 0.26 C ATOM 123 SG CYS A 9 6.346 -4.880 -4.948 1.00 0.30 S ATOM 0 H CYS A 9 7.865 -8.514 -3.290 1.00 0.27 H new ATOM 0 HA CYS A 9 6.938 -6.001 -2.199 1.00 0.25 H new ATOM 0 HB2 CYS A 9 8.305 -6.046 -4.221 1.00 0.26 H new ATOM 0 HB3 CYS A 9 7.173 -7.125 -5.011 1.00 0.26 H new ATOM 128 N PHE A 10 4.504 -6.468 -2.145 1.00 0.33 N ATOM 129 CA PHE A 10 3.058 -6.649 -2.129 1.00 0.41 C ATOM 130 C PHE A 10 2.422 -6.043 -3.386 1.00 0.48 C ATOM 131 O PHE A 10 1.287 -6.358 -3.737 1.00 0.57 O ATOM 132 CB PHE A 10 2.479 -6.015 -0.855 1.00 0.41 C ATOM 133 CG PHE A 10 0.985 -6.109 -0.738 1.00 0.46 C ATOM 134 CD1 PHE A 10 0.188 -4.993 -0.928 1.00 0.50 C ATOM 135 CD2 PHE A 10 0.376 -7.320 -0.444 1.00 0.50 C ATOM 136 CE1 PHE A 10 -1.186 -5.081 -0.826 1.00 0.56 C ATOM 137 CE2 PHE A 10 -0.997 -7.411 -0.340 1.00 0.57 C ATOM 138 CZ PHE A 10 -1.777 -6.276 -0.510 1.00 0.59 C ATOM 0 H PHE A 10 4.858 -5.849 -1.416 1.00 0.33 H new ATOM 0 HA PHE A 10 2.829 -7.715 -2.127 1.00 0.41 H new ATOM 0 HB2 PHE A 10 2.930 -6.496 0.013 1.00 0.41 H new ATOM 0 HB3 PHE A 10 2.768 -4.965 -0.823 1.00 0.41 H new ATOM 0 HD1 PHE A 10 0.646 -4.043 -1.159 1.00 0.50 H new ATOM 0 HD2 PHE A 10 0.983 -8.201 -0.295 1.00 0.50 H new ATOM 0 HE1 PHE A 10 -1.796 -4.206 -0.996 1.00 0.56 H new ATOM 0 HE2 PHE A 10 -1.463 -8.362 -0.127 1.00 0.57 H new ATOM 0 HZ PHE A 10 -2.849 -6.335 -0.393 1.00 0.59 H new ATOM 148 N SER A 11 3.173 -5.188 -4.072 1.00 0.46 N ATOM 149 CA SER A 11 2.697 -4.549 -5.290 1.00 0.54 C ATOM 150 C SER A 11 2.765 -5.508 -6.483 1.00 0.57 C ATOM 151 O SER A 11 1.889 -5.493 -7.347 1.00 0.69 O ATOM 152 CB SER A 11 3.517 -3.282 -5.577 1.00 0.54 C ATOM 153 OG SER A 11 3.042 -2.590 -6.721 1.00 0.96 O ATOM 0 H SER A 11 4.120 -4.921 -3.802 1.00 0.46 H new ATOM 0 HA SER A 11 1.653 -4.272 -5.142 1.00 0.54 H new ATOM 0 HB2 SER A 11 3.478 -2.621 -4.711 1.00 0.54 H new ATOM 0 HB3 SER A 11 4.563 -3.552 -5.725 1.00 0.54 H new ATOM 0 HG SER A 11 3.588 -1.790 -6.869 1.00 0.96 H new ATOM 159 N CYS A 12 3.796 -6.353 -6.523 1.00 0.48 N ATOM 160 CA CYS A 12 4.028 -7.198 -7.694 1.00 0.53 C ATOM 161 C CYS A 12 3.888 -8.689 -7.379 1.00 0.55 C ATOM 162 O CYS A 12 3.520 -9.483 -8.247 1.00 0.62 O ATOM 163 CB CYS A 12 5.424 -6.936 -8.260 1.00 0.51 C ATOM 164 SG CYS A 12 5.763 -5.202 -8.625 1.00 0.49 S ATOM 0 H CYS A 12 4.474 -6.470 -5.770 1.00 0.48 H new ATOM 0 HA CYS A 12 3.264 -6.939 -8.427 1.00 0.53 H new ATOM 0 HB2 CYS A 12 6.166 -7.297 -7.548 1.00 0.51 H new ATOM 0 HB3 CYS A 12 5.549 -7.519 -9.173 1.00 0.51 H new ATOM 169 N GLY A 13 4.167 -9.066 -6.138 1.00 0.51 N ATOM 170 CA GLY A 13 4.163 -10.470 -5.772 1.00 0.55 C ATOM 171 C GLY A 13 5.521 -11.108 -5.986 1.00 0.54 C ATOM 172 O GLY A 13 5.655 -12.331 -5.968 1.00 0.61 O ATOM 0 H GLY A 13 4.396 -8.425 -5.378 1.00 0.51 H new ATOM 0 HA2 GLY A 13 3.873 -10.573 -4.726 1.00 0.55 H new ATOM 0 HA3 GLY A 13 3.415 -10.998 -6.363 1.00 0.55 H new ATOM 176 N ASP A 14 6.528 -10.269 -6.195 1.00 0.49 N ATOM 177 CA ASP A 14 7.891 -10.736 -6.421 1.00 0.49 C ATOM 178 C ASP A 14 8.845 -10.080 -5.440 1.00 0.38 C ATOM 179 O ASP A 14 8.549 -9.020 -4.891 1.00 0.32 O ATOM 180 CB ASP A 14 8.345 -10.429 -7.851 1.00 0.55 C ATOM 181 CG ASP A 14 7.683 -11.317 -8.882 1.00 0.72 C ATOM 182 OD1 ASP A 14 6.884 -10.802 -9.692 1.00 0.81 O ATOM 183 OD2 ASP A 14 7.960 -12.538 -8.893 1.00 0.85 O ATOM 0 H ASP A 14 6.425 -9.254 -6.213 1.00 0.49 H new ATOM 0 HA ASP A 14 7.902 -11.816 -6.271 1.00 0.49 H new ATOM 0 HB2 ASP A 14 8.124 -9.387 -8.081 1.00 0.55 H new ATOM 0 HB3 ASP A 14 9.426 -10.548 -7.917 1.00 0.55 H new ATOM 188 N ALA A 15 9.982 -10.715 -5.219 1.00 0.41 N ATOM 189 CA ALA A 15 11.006 -10.175 -4.343 1.00 0.36 C ATOM 190 C ALA A 15 12.262 -9.837 -5.134 1.00 0.40 C ATOM 191 O ALA A 15 12.511 -10.414 -6.193 1.00 0.47 O ATOM 192 CB ALA A 15 11.324 -11.155 -3.233 1.00 0.42 C ATOM 0 H ALA A 15 10.221 -11.614 -5.639 1.00 0.41 H new ATOM 0 HA ALA A 15 10.626 -9.257 -3.894 1.00 0.36 H new ATOM 0 HB1 ALA A 15 12.093 -10.734 -2.586 1.00 0.42 H new ATOM 0 HB2 ALA A 15 10.424 -11.348 -2.649 1.00 0.42 H new ATOM 0 HB3 ALA A 15 11.684 -12.089 -3.664 1.00 0.42 H new ATOM 198 N GLY A 16 13.050 -8.915 -4.607 1.00 0.40 N ATOM 199 CA GLY A 16 14.220 -8.433 -5.311 1.00 0.48 C ATOM 200 C GLY A 16 14.720 -7.133 -4.716 1.00 0.49 C ATOM 201 O GLY A 16 15.031 -7.077 -3.527 1.00 1.04 O ATOM 0 H GLY A 16 12.898 -8.487 -3.694 1.00 0.40 H new ATOM 0 HA2 GLY A 16 15.009 -9.184 -5.267 1.00 0.48 H new ATOM 0 HA3 GLY A 16 13.979 -8.285 -6.364 1.00 0.48 H new ATOM 205 N GLN A 17 14.778 -6.082 -5.527 1.00 0.52 N ATOM 206 CA GLN A 17 15.196 -4.772 -5.046 1.00 0.49 C ATOM 207 C GLN A 17 14.047 -4.093 -4.311 1.00 0.39 C ATOM 208 O GLN A 17 13.248 -3.367 -4.909 1.00 0.41 O ATOM 209 CB GLN A 17 15.664 -3.887 -6.201 1.00 0.61 C ATOM 210 CG GLN A 17 16.213 -2.546 -5.741 1.00 0.67 C ATOM 211 CD GLN A 17 16.549 -1.617 -6.889 1.00 0.93 C ATOM 212 OE1 GLN A 17 15.918 -1.657 -7.946 1.00 1.56 O ATOM 213 NE2 GLN A 17 17.543 -0.769 -6.687 1.00 1.52 N ATOM 0 H GLN A 17 14.541 -6.112 -6.519 1.00 0.52 H new ATOM 0 HA GLN A 17 16.031 -4.915 -4.360 1.00 0.49 H new ATOM 0 HB2 GLN A 17 16.434 -4.414 -6.765 1.00 0.61 H new ATOM 0 HB3 GLN A 17 14.830 -3.717 -6.882 1.00 0.61 H new ATOM 0 HG2 GLN A 17 15.481 -2.063 -5.093 1.00 0.67 H new ATOM 0 HG3 GLN A 17 17.108 -2.713 -5.142 1.00 0.67 H new ATOM 0 HE21 GLN A 17 18.040 -0.769 -5.796 1.00 1.52 H new ATOM 0 HE22 GLN A 17 17.813 -0.115 -7.422 1.00 1.52 H new ATOM 222 N LEU A 18 13.961 -4.335 -3.016 1.00 0.34 N ATOM 223 CA LEU A 18 12.868 -3.808 -2.223 1.00 0.27 C ATOM 224 C LEU A 18 13.297 -2.584 -1.419 1.00 0.31 C ATOM 225 O LEU A 18 14.452 -2.459 -1.004 1.00 0.42 O ATOM 226 CB LEU A 18 12.327 -4.889 -1.287 1.00 0.24 C ATOM 227 CG LEU A 18 11.788 -6.136 -1.984 1.00 0.21 C ATOM 228 CD1 LEU A 18 11.565 -7.256 -0.986 1.00 0.25 C ATOM 229 CD2 LEU A 18 10.498 -5.816 -2.718 1.00 0.17 C ATOM 0 H LEU A 18 14.635 -4.893 -2.492 1.00 0.34 H new ATOM 0 HA LEU A 18 12.079 -3.497 -2.908 1.00 0.27 H new ATOM 0 HB2 LEU A 18 13.122 -5.188 -0.604 1.00 0.24 H new ATOM 0 HB3 LEU A 18 11.531 -4.458 -0.680 1.00 0.24 H new ATOM 0 HG LEU A 18 12.529 -6.469 -2.711 1.00 0.21 H new ATOM 0 HD11 LEU A 18 11.181 -8.134 -1.505 1.00 0.25 H new ATOM 0 HD12 LEU A 18 12.509 -7.505 -0.501 1.00 0.25 H new ATOM 0 HD13 LEU A 18 10.845 -6.935 -0.234 1.00 0.25 H new ATOM 0 HD21 LEU A 18 10.126 -6.715 -3.210 1.00 0.17 H new ATOM 0 HD22 LEU A 18 9.754 -5.458 -2.007 1.00 0.17 H new ATOM 0 HD23 LEU A 18 10.686 -5.045 -3.465 1.00 0.17 H new ATOM 241 N VAL A 19 12.358 -1.678 -1.228 1.00 0.29 N ATOM 242 CA VAL A 19 12.534 -0.533 -0.356 1.00 0.32 C ATOM 243 C VAL A 19 11.427 -0.544 0.695 1.00 0.30 C ATOM 244 O VAL A 19 10.244 -0.670 0.366 1.00 0.27 O ATOM 245 CB VAL A 19 12.535 0.801 -1.150 1.00 0.36 C ATOM 246 CG1 VAL A 19 11.318 0.912 -2.057 1.00 0.34 C ATOM 247 CG2 VAL A 19 12.616 1.996 -0.209 1.00 0.42 C ATOM 0 H VAL A 19 11.443 -1.716 -1.678 1.00 0.29 H new ATOM 0 HA VAL A 19 13.506 -0.605 0.132 1.00 0.32 H new ATOM 0 HB VAL A 19 13.422 0.803 -1.783 1.00 0.36 H new ATOM 0 HG11 VAL A 19 11.352 1.858 -2.597 1.00 0.34 H new ATOM 0 HG12 VAL A 19 11.319 0.087 -2.770 1.00 0.34 H new ATOM 0 HG13 VAL A 19 10.410 0.870 -1.455 1.00 0.34 H new ATOM 0 HG21 VAL A 19 12.615 2.918 -0.791 1.00 0.42 H new ATOM 0 HG22 VAL A 19 11.757 1.990 0.462 1.00 0.42 H new ATOM 0 HG23 VAL A 19 13.534 1.937 0.376 1.00 0.42 H new ATOM 257 N SER A 20 11.814 -0.449 1.955 1.00 0.34 N ATOM 258 CA SER A 20 10.878 -0.631 3.052 1.00 0.33 C ATOM 259 C SER A 20 10.390 0.702 3.602 1.00 0.33 C ATOM 260 O SER A 20 11.081 1.721 3.520 1.00 0.35 O ATOM 261 CB SER A 20 11.539 -1.457 4.160 1.00 0.39 C ATOM 262 OG SER A 20 10.637 -1.728 5.222 1.00 0.47 O ATOM 0 H SER A 20 12.771 -0.247 2.245 1.00 0.34 H new ATOM 0 HA SER A 20 10.007 -1.164 2.671 1.00 0.33 H new ATOM 0 HB2 SER A 20 11.905 -2.396 3.745 1.00 0.39 H new ATOM 0 HB3 SER A 20 12.405 -0.920 4.546 1.00 0.39 H new ATOM 0 HG SER A 20 11.091 -2.258 5.910 1.00 0.47 H new ATOM 268 N CYS A 21 9.189 0.672 4.164 1.00 0.33 N ATOM 269 CA CYS A 21 8.581 1.848 4.761 1.00 0.35 C ATOM 270 C CYS A 21 9.303 2.208 6.054 1.00 0.40 C ATOM 271 O CYS A 21 9.664 1.327 6.838 1.00 0.43 O ATOM 272 CB CYS A 21 7.106 1.570 5.046 1.00 0.37 C ATOM 273 SG CYS A 21 6.118 3.039 5.407 1.00 0.34 S ATOM 0 H CYS A 21 8.612 -0.167 4.218 1.00 0.33 H new ATOM 0 HA CYS A 21 8.662 2.686 4.069 1.00 0.35 H new ATOM 0 HB2 CYS A 21 6.673 1.060 4.185 1.00 0.37 H new ATOM 0 HB3 CYS A 21 7.036 0.885 5.891 1.00 0.37 H new ATOM 278 N LYS A 22 9.504 3.498 6.278 1.00 0.52 N ATOM 279 CA LYS A 22 10.234 3.960 7.448 1.00 0.61 C ATOM 280 C LYS A 22 9.276 4.342 8.574 1.00 0.63 C ATOM 281 O LYS A 22 9.661 5.009 9.535 1.00 0.78 O ATOM 282 CB LYS A 22 11.123 5.142 7.065 1.00 0.74 C ATOM 283 CG LYS A 22 12.187 4.777 6.042 1.00 1.35 C ATOM 284 CD LYS A 22 12.947 5.999 5.560 1.00 1.65 C ATOM 285 CE LYS A 22 14.094 5.619 4.636 1.00 2.25 C ATOM 286 NZ LYS A 22 15.113 4.785 5.326 1.00 2.79 N ATOM 0 H LYS A 22 9.172 4.243 5.665 1.00 0.52 H new ATOM 0 HA LYS A 22 10.863 3.148 7.813 1.00 0.61 H new ATOM 0 HB2 LYS A 22 10.501 5.943 6.665 1.00 0.74 H new ATOM 0 HB3 LYS A 22 11.606 5.531 7.961 1.00 0.74 H new ATOM 0 HG2 LYS A 22 12.885 4.065 6.482 1.00 1.35 H new ATOM 0 HG3 LYS A 22 11.719 4.281 5.192 1.00 1.35 H new ATOM 0 HD2 LYS A 22 12.265 6.669 5.037 1.00 1.65 H new ATOM 0 HD3 LYS A 22 13.337 6.547 6.418 1.00 1.65 H new ATOM 0 HE2 LYS A 22 13.702 5.075 3.777 1.00 2.25 H new ATOM 0 HE3 LYS A 22 14.565 6.524 4.253 1.00 2.25 H new ATOM 0 HZ1 LYS A 22 15.995 4.787 4.775 1.00 2.79 H new ATOM 0 HZ2 LYS A 22 15.296 5.173 6.273 1.00 2.79 H new ATOM 0 HZ3 LYS A 22 14.762 3.810 5.413 1.00 2.79 H new ATOM 300 N LYS A 23 8.032 3.904 8.449 1.00 0.60 N ATOM 301 CA LYS A 23 7.015 4.167 9.458 1.00 0.66 C ATOM 302 C LYS A 23 6.829 2.944 10.353 1.00 0.65 C ATOM 303 O LYS A 23 6.337 1.909 9.897 1.00 0.61 O ATOM 304 CB LYS A 23 5.684 4.530 8.791 1.00 0.75 C ATOM 305 CG LYS A 23 4.567 4.850 9.778 1.00 1.23 C ATOM 306 CD LYS A 23 3.279 5.241 9.066 1.00 1.50 C ATOM 307 CE LYS A 23 2.190 5.648 10.048 1.00 1.95 C ATOM 308 NZ LYS A 23 0.947 6.072 9.352 1.00 2.27 N ATOM 0 H LYS A 23 7.700 3.360 7.652 1.00 0.60 H new ATOM 0 HA LYS A 23 7.345 5.007 10.069 1.00 0.66 H new ATOM 0 HB2 LYS A 23 5.838 5.390 8.140 1.00 0.75 H new ATOM 0 HB3 LYS A 23 5.369 3.702 8.156 1.00 0.75 H new ATOM 0 HG2 LYS A 23 4.383 3.983 10.412 1.00 1.23 H new ATOM 0 HG3 LYS A 23 4.882 5.663 10.432 1.00 1.23 H new ATOM 0 HD2 LYS A 23 3.478 6.066 8.382 1.00 1.50 H new ATOM 0 HD3 LYS A 23 2.929 4.404 8.462 1.00 1.50 H new ATOM 0 HE2 LYS A 23 1.968 4.812 10.711 1.00 1.95 H new ATOM 0 HE3 LYS A 23 2.552 6.464 10.674 1.00 1.95 H new ATOM 0 HZ1 LYS A 23 0.230 6.341 10.055 1.00 2.27 H new ATOM 0 HZ2 LYS A 23 1.153 6.886 8.739 1.00 2.27 H new ATOM 0 HZ3 LYS A 23 0.587 5.286 8.774 1.00 2.27 H new ATOM 322 N PRO A 24 7.237 3.035 11.630 1.00 0.77 N ATOM 323 CA PRO A 24 7.061 1.944 12.594 1.00 0.83 C ATOM 324 C PRO A 24 5.606 1.496 12.683 1.00 0.80 C ATOM 325 O PRO A 24 4.698 2.319 12.844 1.00 0.86 O ATOM 326 CB PRO A 24 7.517 2.555 13.919 1.00 1.01 C ATOM 327 CG PRO A 24 8.447 3.649 13.528 1.00 1.18 C ATOM 328 CD PRO A 24 7.913 4.197 12.232 1.00 0.93 C ATOM 0 HA PRO A 24 7.623 1.053 12.313 1.00 0.83 H new ATOM 0 HB2 PRO A 24 6.672 2.939 14.490 1.00 1.01 H new ATOM 0 HB3 PRO A 24 8.016 1.816 14.546 1.00 1.01 H new ATOM 0 HG2 PRO A 24 8.484 4.423 14.294 1.00 1.18 H new ATOM 0 HG3 PRO A 24 9.463 3.273 13.405 1.00 1.18 H new ATOM 0 HD2 PRO A 24 7.222 5.024 12.398 1.00 0.93 H new ATOM 0 HD3 PRO A 24 8.712 4.573 11.594 1.00 0.93 H new ATOM 336 N GLY A 25 5.391 0.193 12.584 1.00 0.76 N ATOM 337 CA GLY A 25 4.044 -0.338 12.525 1.00 0.75 C ATOM 338 C GLY A 25 3.712 -0.828 11.132 1.00 0.65 C ATOM 339 O GLY A 25 2.870 -1.707 10.948 1.00 0.83 O ATOM 0 H GLY A 25 6.129 -0.510 12.543 1.00 0.76 H new ATOM 0 HA2 GLY A 25 3.941 -1.158 13.236 1.00 0.75 H new ATOM 0 HA3 GLY A 25 3.333 0.433 12.822 1.00 0.75 H new ATOM 343 N CYS A 26 4.394 -0.257 10.152 1.00 0.48 N ATOM 344 CA CYS A 26 4.219 -0.633 8.765 1.00 0.39 C ATOM 345 C CYS A 26 5.474 -1.347 8.271 1.00 0.34 C ATOM 346 O CYS A 26 6.501 -0.714 8.014 1.00 0.40 O ATOM 347 CB CYS A 26 3.958 0.632 7.952 1.00 0.44 C ATOM 348 SG CYS A 26 3.635 0.391 6.191 1.00 0.35 S ATOM 0 H CYS A 26 5.084 0.480 10.299 1.00 0.48 H new ATOM 0 HA CYS A 26 3.374 -1.312 8.654 1.00 0.39 H new ATOM 0 HB2 CYS A 26 3.105 1.151 8.389 1.00 0.44 H new ATOM 0 HB3 CYS A 26 4.820 1.291 8.056 1.00 0.44 H new ATOM 353 N PRO A 27 5.411 -2.676 8.150 1.00 0.37 N ATOM 354 CA PRO A 27 6.523 -3.490 7.687 1.00 0.45 C ATOM 355 C PRO A 27 6.415 -3.835 6.206 1.00 0.45 C ATOM 356 O PRO A 27 7.043 -4.783 5.732 1.00 0.66 O ATOM 357 CB PRO A 27 6.349 -4.744 8.540 1.00 0.57 C ATOM 358 CG PRO A 27 4.864 -4.901 8.672 1.00 0.57 C ATOM 359 CD PRO A 27 4.257 -3.522 8.505 1.00 0.44 C ATOM 0 HA PRO A 27 7.489 -2.994 7.783 1.00 0.45 H new ATOM 0 HB2 PRO A 27 6.800 -5.615 8.064 1.00 0.57 H new ATOM 0 HB3 PRO A 27 6.825 -4.631 9.514 1.00 0.57 H new ATOM 0 HG2 PRO A 27 4.480 -5.586 7.916 1.00 0.57 H new ATOM 0 HG3 PRO A 27 4.605 -5.321 9.644 1.00 0.57 H new ATOM 0 HD2 PRO A 27 3.496 -3.511 7.724 1.00 0.44 H new ATOM 0 HD3 PRO A 27 3.777 -3.181 9.423 1.00 0.44 H new ATOM 367 N LYS A 28 5.620 -3.055 5.484 1.00 0.30 N ATOM 368 CA LYS A 28 5.344 -3.340 4.082 1.00 0.30 C ATOM 369 C LYS A 28 6.507 -2.889 3.206 1.00 0.27 C ATOM 370 O LYS A 28 7.141 -1.863 3.479 1.00 0.31 O ATOM 371 CB LYS A 28 4.047 -2.646 3.643 1.00 0.32 C ATOM 372 CG LYS A 28 3.139 -3.527 2.791 1.00 0.42 C ATOM 373 CD LYS A 28 2.770 -4.809 3.521 1.00 0.52 C ATOM 374 CE LYS A 28 1.672 -5.569 2.799 1.00 0.70 C ATOM 375 NZ LYS A 28 1.447 -6.910 3.397 1.00 1.00 N ATOM 0 H LYS A 28 5.156 -2.222 5.846 1.00 0.30 H new ATOM 0 HA LYS A 28 5.221 -4.417 3.966 1.00 0.30 H new ATOM 0 HB2 LYS A 28 3.499 -2.324 4.529 1.00 0.32 H new ATOM 0 HB3 LYS A 28 4.299 -1.747 3.080 1.00 0.32 H new ATOM 0 HG2 LYS A 28 2.233 -2.978 2.535 1.00 0.42 H new ATOM 0 HG3 LYS A 28 3.640 -3.771 1.854 1.00 0.42 H new ATOM 0 HD2 LYS A 28 3.652 -5.443 3.612 1.00 0.52 H new ATOM 0 HD3 LYS A 28 2.443 -4.570 4.533 1.00 0.52 H new ATOM 0 HE2 LYS A 28 0.747 -4.994 2.836 1.00 0.70 H new ATOM 0 HE3 LYS A 28 1.937 -5.679 1.747 1.00 0.70 H new ATOM 0 HZ1 LYS A 28 0.777 -7.445 2.808 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 2.350 -7.424 3.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 1.057 -6.802 4.355 1.00 1.00 H new ATOM 389 N VAL A 29 6.775 -3.648 2.152 1.00 0.23 N ATOM 390 CA VAL A 29 7.925 -3.386 1.305 1.00 0.20 C ATOM 391 C VAL A 29 7.538 -3.511 -0.174 1.00 0.18 C ATOM 392 O VAL A 29 6.651 -4.292 -0.533 1.00 0.21 O ATOM 393 CB VAL A 29 9.085 -4.351 1.651 1.00 0.22 C ATOM 394 CG1 VAL A 29 8.907 -5.705 0.994 1.00 0.31 C ATOM 395 CG2 VAL A 29 10.427 -3.750 1.293 1.00 0.44 C ATOM 0 H VAL A 29 6.211 -4.448 1.865 1.00 0.23 H new ATOM 0 HA VAL A 29 8.265 -2.366 1.486 1.00 0.20 H new ATOM 0 HB VAL A 29 9.061 -4.504 2.730 1.00 0.22 H new ATOM 0 HG11 VAL A 29 9.742 -6.352 1.262 1.00 0.31 H new ATOM 0 HG12 VAL A 29 7.975 -6.155 1.335 1.00 0.31 H new ATOM 0 HG13 VAL A 29 8.876 -5.583 -0.089 1.00 0.31 H new ATOM 0 HG21 VAL A 29 11.220 -4.453 1.549 1.00 0.44 H new ATOM 0 HG22 VAL A 29 10.458 -3.541 0.224 1.00 0.44 H new ATOM 0 HG23 VAL A 29 10.570 -2.823 1.849 1.00 0.44 H new ATOM 405 N TYR A 30 8.183 -2.716 -1.020 1.00 0.19 N ATOM 406 CA TYR A 30 7.891 -2.696 -2.450 1.00 0.20 C ATOM 407 C TYR A 30 9.173 -2.437 -3.225 1.00 0.20 C ATOM 408 O TYR A 30 10.187 -2.084 -2.641 1.00 0.21 O ATOM 409 CB TYR A 30 6.892 -1.588 -2.795 1.00 0.29 C ATOM 410 CG TYR A 30 5.608 -1.605 -1.998 1.00 0.37 C ATOM 411 CD1 TYR A 30 4.615 -2.536 -2.265 1.00 0.44 C ATOM 412 CD2 TYR A 30 5.383 -0.676 -0.988 1.00 0.47 C ATOM 413 CE1 TYR A 30 3.434 -2.542 -1.551 1.00 0.55 C ATOM 414 CE2 TYR A 30 4.206 -0.680 -0.267 1.00 0.57 C ATOM 415 CZ TYR A 30 3.235 -1.613 -0.553 1.00 0.60 C ATOM 416 OH TYR A 30 2.060 -1.617 0.158 1.00 0.72 O ATOM 0 H TYR A 30 8.920 -2.070 -0.737 1.00 0.19 H new ATOM 0 HA TYR A 30 7.462 -3.662 -2.718 1.00 0.20 H new ATOM 0 HB2 TYR A 30 7.379 -0.624 -2.648 1.00 0.29 H new ATOM 0 HB3 TYR A 30 6.644 -1.662 -3.854 1.00 0.29 H new ATOM 0 HD1 TYR A 30 4.769 -3.268 -3.044 1.00 0.44 H new ATOM 0 HD2 TYR A 30 6.141 0.060 -0.764 1.00 0.47 H new ATOM 0 HE1 TYR A 30 2.669 -3.271 -1.773 1.00 0.55 H new ATOM 0 HE2 TYR A 30 4.048 0.045 0.518 1.00 0.57 H new ATOM 0 HH TYR A 30 2.165 -1.073 0.966 1.00 0.72 H new ATOM 426 N HIS A 31 9.131 -2.621 -4.534 1.00 0.23 N ATOM 427 CA HIS A 31 10.264 -2.266 -5.382 1.00 0.26 C ATOM 428 C HIS A 31 10.230 -0.774 -5.652 1.00 0.32 C ATOM 429 O HIS A 31 9.159 -0.176 -5.729 1.00 0.35 O ATOM 430 CB HIS A 31 10.224 -2.995 -6.732 1.00 0.28 C ATOM 431 CG HIS A 31 10.095 -4.477 -6.640 1.00 0.26 C ATOM 432 ND1 HIS A 31 9.012 -5.131 -7.168 1.00 0.30 N ATOM 433 CD2 HIS A 31 10.945 -5.380 -6.108 1.00 0.26 C ATOM 434 CE1 HIS A 31 9.223 -6.417 -6.945 1.00 0.31 C ATOM 435 NE2 HIS A 31 10.388 -6.621 -6.305 1.00 0.28 N ATOM 0 H HIS A 31 8.332 -3.011 -5.033 1.00 0.23 H new ATOM 0 HA HIS A 31 11.173 -2.559 -4.857 1.00 0.26 H new ATOM 0 HB2 HIS A 31 9.388 -2.607 -7.313 1.00 0.28 H new ATOM 0 HB3 HIS A 31 11.133 -2.757 -7.284 1.00 0.28 H new ATOM 0 HD2 HIS A 31 11.885 -5.168 -5.620 1.00 0.26 H new ATOM 0 HE1 HIS A 31 8.545 -7.204 -7.240 1.00 0.31 H new ATOM 0 HE2 HIS A 31 10.781 -7.519 -6.022 1.00 0.28 H new ATOM 443 N ALA A 32 11.396 -0.179 -5.805 1.00 0.38 N ATOM 444 CA ALA A 32 11.482 1.223 -6.169 1.00 0.45 C ATOM 445 C ALA A 32 10.921 1.443 -7.573 1.00 0.48 C ATOM 446 O ALA A 32 10.356 2.496 -7.872 1.00 0.55 O ATOM 447 CB ALA A 32 12.920 1.702 -6.075 1.00 0.53 C ATOM 0 H ALA A 32 12.296 -0.643 -5.683 1.00 0.38 H new ATOM 0 HA ALA A 32 10.882 1.807 -5.471 1.00 0.45 H new ATOM 0 HB1 ALA A 32 12.971 2.755 -6.351 1.00 0.53 H new ATOM 0 HB2 ALA A 32 13.279 1.576 -5.054 1.00 0.53 H new ATOM 0 HB3 ALA A 32 13.543 1.119 -6.753 1.00 0.53 H new ATOM 453 N ASP A 33 11.069 0.427 -8.419 1.00 0.48 N ATOM 454 CA ASP A 33 10.598 0.480 -9.804 1.00 0.55 C ATOM 455 C ASP A 33 9.079 0.648 -9.880 1.00 0.54 C ATOM 456 O ASP A 33 8.582 1.567 -10.532 1.00 0.62 O ATOM 457 CB ASP A 33 11.026 -0.786 -10.560 1.00 0.60 C ATOM 458 CG ASP A 33 10.375 -0.906 -11.927 1.00 1.35 C ATOM 459 OD1 ASP A 33 9.348 -1.610 -12.043 1.00 1.90 O ATOM 460 OD2 ASP A 33 10.895 -0.315 -12.896 1.00 2.01 O ATOM 0 H ASP A 33 11.517 -0.454 -8.167 1.00 0.48 H new ATOM 0 HA ASP A 33 11.053 1.352 -10.273 1.00 0.55 H new ATOM 0 HB2 ASP A 33 12.110 -0.784 -10.678 1.00 0.60 H new ATOM 0 HB3 ASP A 33 10.772 -1.663 -9.964 1.00 0.60 H new ATOM 465 N CYS A 34 8.347 -0.220 -9.190 1.00 0.48 N ATOM 466 CA CYS A 34 6.890 -0.213 -9.253 1.00 0.52 C ATOM 467 C CYS A 34 6.313 1.012 -8.550 1.00 0.56 C ATOM 468 O CYS A 34 5.220 1.475 -8.882 1.00 0.67 O ATOM 469 CB CYS A 34 6.333 -1.503 -8.638 1.00 0.50 C ATOM 470 SG CYS A 34 7.230 -2.050 -7.171 1.00 0.44 S ATOM 0 H CYS A 34 8.739 -0.938 -8.580 1.00 0.48 H new ATOM 0 HA CYS A 34 6.592 -0.163 -10.300 1.00 0.52 H new ATOM 0 HB2 CYS A 34 5.286 -1.349 -8.377 1.00 0.50 H new ATOM 0 HB3 CYS A 34 6.361 -2.294 -9.387 1.00 0.50 H new ATOM 475 N LEU A 35 7.058 1.543 -7.590 1.00 0.52 N ATOM 476 CA LEU A 35 6.632 2.733 -6.867 1.00 0.58 C ATOM 477 C LEU A 35 6.965 4.000 -7.645 1.00 0.67 C ATOM 478 O LEU A 35 6.575 5.099 -7.250 1.00 0.74 O ATOM 479 CB LEU A 35 7.307 2.796 -5.501 1.00 0.55 C ATOM 480 CG LEU A 35 6.973 1.664 -4.536 1.00 0.49 C ATOM 481 CD1 LEU A 35 7.801 1.816 -3.277 1.00 0.48 C ATOM 482 CD2 LEU A 35 5.491 1.653 -4.201 1.00 0.54 C ATOM 0 H LEU A 35 7.960 1.169 -7.294 1.00 0.52 H new ATOM 0 HA LEU A 35 5.551 2.670 -6.741 1.00 0.58 H new ATOM 0 HB2 LEU A 35 8.386 2.811 -5.652 1.00 0.55 H new ATOM 0 HB3 LEU A 35 7.038 3.741 -5.028 1.00 0.55 H new ATOM 0 HG LEU A 35 7.211 0.713 -5.013 1.00 0.49 H new ATOM 0 HD11 LEU A 35 7.564 1.007 -2.586 1.00 0.48 H new ATOM 0 HD12 LEU A 35 8.860 1.777 -3.531 1.00 0.48 H new ATOM 0 HD13 LEU A 35 7.576 2.773 -2.807 1.00 0.48 H new ATOM 0 HD21 LEU A 35 5.280 0.836 -3.511 1.00 0.54 H new ATOM 0 HD22 LEU A 35 5.216 2.600 -3.737 1.00 0.54 H new ATOM 0 HD23 LEU A 35 4.913 1.515 -5.114 1.00 0.54 H new ATOM 494 N ASN A 36 7.695 3.828 -8.749 1.00 0.68 N ATOM 495 CA ASN A 36 8.106 4.938 -9.605 1.00 0.77 C ATOM 496 C ASN A 36 9.044 5.875 -8.841 1.00 0.78 C ATOM 497 O ASN A 36 9.055 7.089 -9.044 1.00 0.87 O ATOM 498 CB ASN A 36 6.871 5.682 -10.146 1.00 0.86 C ATOM 499 CG ASN A 36 7.199 6.691 -11.235 1.00 1.46 C ATOM 500 OD1 ASN A 36 7.319 7.890 -10.975 1.00 2.09 O ATOM 501 ND2 ASN A 36 7.353 6.212 -12.460 1.00 2.13 N ATOM 0 H ASN A 36 8.017 2.916 -9.073 1.00 0.68 H new ATOM 0 HA ASN A 36 8.655 4.546 -10.461 1.00 0.77 H new ATOM 0 HB2 ASN A 36 6.161 4.954 -10.538 1.00 0.86 H new ATOM 0 HB3 ASN A 36 6.377 6.197 -9.322 1.00 0.86 H new ATOM 0 HD21 ASN A 36 7.579 6.842 -13.229 1.00 2.13 H new ATOM 0 HD22 ASN A 36 7.245 5.213 -12.634 1.00 2.13 H new ATOM 508 N LEU A 37 9.845 5.294 -7.958 1.00 0.71 N ATOM 509 CA LEU A 37 10.801 6.059 -7.172 1.00 0.75 C ATOM 510 C LEU A 37 12.063 6.319 -7.981 1.00 0.83 C ATOM 511 O LEU A 37 13.087 5.666 -7.786 1.00 0.88 O ATOM 512 CB LEU A 37 11.162 5.325 -5.878 1.00 0.69 C ATOM 513 CG LEU A 37 10.035 5.193 -4.851 1.00 0.69 C ATOM 514 CD1 LEU A 37 10.538 4.483 -3.603 1.00 0.69 C ATOM 515 CD2 LEU A 37 9.470 6.560 -4.490 1.00 0.78 C ATOM 0 H LEU A 37 9.851 4.292 -7.768 1.00 0.71 H new ATOM 0 HA LEU A 37 10.336 7.010 -6.914 1.00 0.75 H new ATOM 0 HB2 LEU A 37 11.513 4.326 -6.135 1.00 0.69 H new ATOM 0 HB3 LEU A 37 11.997 5.845 -5.408 1.00 0.69 H new ATOM 0 HG LEU A 37 9.236 4.599 -5.295 1.00 0.69 H new ATOM 0 HD11 LEU A 37 9.726 4.396 -2.881 1.00 0.69 H new ATOM 0 HD12 LEU A 37 10.895 3.488 -3.869 1.00 0.69 H new ATOM 0 HD13 LEU A 37 11.355 5.055 -3.163 1.00 0.69 H new ATOM 0 HD21 LEU A 37 8.670 6.442 -3.759 1.00 0.78 H new ATOM 0 HD22 LEU A 37 10.260 7.180 -4.067 1.00 0.78 H new ATOM 0 HD23 LEU A 37 9.074 7.038 -5.386 1.00 0.78 H new ATOM 527 N THR A 38 11.975 7.261 -8.905 1.00 0.91 N ATOM 528 CA THR A 38 13.119 7.641 -9.711 1.00 1.03 C ATOM 529 C THR A 38 14.140 8.387 -8.854 1.00 1.04 C ATOM 530 O THR A 38 15.353 8.234 -9.026 1.00 1.14 O ATOM 531 CB THR A 38 12.675 8.517 -10.894 1.00 1.16 C ATOM 532 OG1 THR A 38 11.520 7.929 -11.511 1.00 1.43 O ATOM 533 CG2 THR A 38 13.788 8.648 -11.922 1.00 1.59 C ATOM 0 H THR A 38 11.120 7.777 -9.115 1.00 0.91 H new ATOM 0 HA THR A 38 13.584 6.737 -10.105 1.00 1.03 H new ATOM 0 HB THR A 38 12.434 9.512 -10.519 1.00 1.16 H new ATOM 0 HG1 THR A 38 11.233 8.486 -12.265 1.00 1.43 H new ATOM 0 HG21 THR A 38 13.448 9.272 -12.748 1.00 1.59 H new ATOM 0 HG22 THR A 38 14.661 9.105 -11.457 1.00 1.59 H new ATOM 0 HG23 THR A 38 14.053 7.660 -12.299 1.00 1.59 H new ATOM 541 N LYS A 39 13.639 9.178 -7.916 1.00 0.99 N ATOM 542 CA LYS A 39 14.490 9.879 -6.969 1.00 1.02 C ATOM 543 C LYS A 39 14.469 9.147 -5.636 1.00 0.94 C ATOM 544 O LYS A 39 13.413 8.993 -5.027 1.00 0.96 O ATOM 545 CB LYS A 39 14.023 11.329 -6.779 1.00 1.12 C ATOM 546 CG LYS A 39 14.062 12.163 -8.054 1.00 1.57 C ATOM 547 CD LYS A 39 13.544 13.576 -7.823 1.00 1.98 C ATOM 548 CE LYS A 39 14.390 14.339 -6.812 1.00 2.58 C ATOM 549 NZ LYS A 39 15.813 14.443 -7.235 1.00 3.17 N ATOM 0 H LYS A 39 12.641 9.350 -7.791 1.00 0.99 H new ATOM 0 HA LYS A 39 15.507 9.900 -7.361 1.00 1.02 H new ATOM 0 HB2 LYS A 39 13.005 11.324 -6.391 1.00 1.12 H new ATOM 0 HB3 LYS A 39 14.649 11.806 -6.025 1.00 1.12 H new ATOM 0 HG2 LYS A 39 15.085 12.208 -8.428 1.00 1.57 H new ATOM 0 HG3 LYS A 39 13.462 11.678 -8.824 1.00 1.57 H new ATOM 0 HD2 LYS A 39 13.535 14.117 -8.769 1.00 1.98 H new ATOM 0 HD3 LYS A 39 12.513 13.531 -7.472 1.00 1.98 H new ATOM 0 HE2 LYS A 39 13.979 15.339 -6.678 1.00 2.58 H new ATOM 0 HE3 LYS A 39 14.336 13.840 -5.845 1.00 2.58 H new ATOM 0 HZ1 LYS A 39 16.309 15.121 -6.621 1.00 3.17 H new ATOM 0 HZ2 LYS A 39 16.267 13.510 -7.159 1.00 3.17 H new ATOM 0 HZ3 LYS A 39 15.859 14.771 -8.221 1.00 3.17 H new ATOM 563 N ARG A 40 15.631 8.682 -5.202 1.00 0.97 N ATOM 564 CA ARG A 40 15.735 7.916 -3.966 1.00 0.95 C ATOM 565 C ARG A 40 15.385 8.786 -2.760 1.00 0.91 C ATOM 566 O ARG A 40 16.070 9.773 -2.482 1.00 1.01 O ATOM 567 CB ARG A 40 17.148 7.359 -3.805 1.00 1.10 C ATOM 568 CG ARG A 40 17.582 6.450 -4.943 1.00 1.80 C ATOM 569 CD ARG A 40 19.032 6.023 -4.785 1.00 1.93 C ATOM 570 NE ARG A 40 19.927 7.173 -4.672 1.00 2.49 N ATOM 571 CZ ARG A 40 21.256 7.092 -4.662 1.00 2.88 C ATOM 572 NH1 ARG A 40 21.860 5.918 -4.801 1.00 2.66 N ATOM 573 NH2 ARG A 40 21.982 8.191 -4.518 1.00 3.84 N ATOM 0 H ARG A 40 16.517 8.821 -5.687 1.00 0.97 H new ATOM 0 HA ARG A 40 15.027 7.089 -4.019 1.00 0.95 H new ATOM 0 HB2 ARG A 40 17.849 8.190 -3.728 1.00 1.10 H new ATOM 0 HB3 ARG A 40 17.206 6.805 -2.868 1.00 1.10 H new ATOM 0 HG2 ARG A 40 16.942 5.568 -4.972 1.00 1.80 H new ATOM 0 HG3 ARG A 40 17.454 6.967 -5.894 1.00 1.80 H new ATOM 0 HD2 ARG A 40 19.132 5.396 -3.899 1.00 1.93 H new ATOM 0 HD3 ARG A 40 19.327 5.415 -5.640 1.00 1.93 H new ATOM 0 HE ARG A 40 19.506 8.099 -4.596 1.00 2.49 H new ATOM 0 HH11 ARG A 40 21.306 5.070 -4.917 1.00 2.66 H new ATOM 0 HH12 ARG A 40 22.879 5.864 -4.792 1.00 2.66 H new ATOM 0 HH21 ARG A 40 21.523 9.096 -4.415 1.00 3.84 H new ATOM 0 HH22 ARG A 40 23.000 8.132 -4.510 1.00 3.84 H new ATOM 587 N PRO A 41 14.317 8.433 -2.028 1.00 0.85 N ATOM 588 CA PRO A 41 13.861 9.209 -0.871 1.00 0.87 C ATOM 589 C PRO A 41 14.850 9.160 0.290 1.00 0.96 C ATOM 590 O PRO A 41 15.555 8.168 0.478 1.00 1.05 O ATOM 591 CB PRO A 41 12.542 8.538 -0.482 1.00 0.88 C ATOM 592 CG PRO A 41 12.648 7.151 -1.009 1.00 0.96 C ATOM 593 CD PRO A 41 13.468 7.250 -2.269 1.00 0.86 C ATOM 0 HA PRO A 41 13.758 10.267 -1.110 1.00 0.87 H new ATOM 0 HB2 PRO A 41 12.401 8.540 0.599 1.00 0.88 H new ATOM 0 HB3 PRO A 41 11.690 9.061 -0.915 1.00 0.88 H new ATOM 0 HG2 PRO A 41 13.125 6.493 -0.283 1.00 0.96 H new ATOM 0 HG3 PRO A 41 11.662 6.735 -1.216 1.00 0.96 H new ATOM 0 HD2 PRO A 41 14.065 6.353 -2.432 1.00 0.86 H new ATOM 0 HD3 PRO A 41 12.839 7.379 -3.150 1.00 0.86 H new ATOM 601 N ALA A 42 14.894 10.234 1.065 1.00 1.05 N ATOM 602 CA ALA A 42 15.827 10.344 2.174 1.00 1.18 C ATOM 603 C ALA A 42 15.111 10.810 3.440 1.00 1.15 C ATOM 604 O ALA A 42 14.134 11.559 3.368 1.00 1.21 O ATOM 605 CB ALA A 42 16.947 11.308 1.811 1.00 1.41 C ATOM 0 H ALA A 42 14.289 11.046 0.944 1.00 1.05 H new ATOM 0 HA ALA A 42 16.254 9.361 2.371 1.00 1.18 H new ATOM 0 HB1 ALA A 42 17.644 11.387 2.646 1.00 1.41 H new ATOM 0 HB2 ALA A 42 17.474 10.938 0.932 1.00 1.41 H new ATOM 0 HB3 ALA A 42 16.526 12.290 1.595 1.00 1.41 H new ATOM 611 N GLY A 43 15.589 10.362 4.594 1.00 1.17 N ATOM 612 CA GLY A 43 15.005 10.782 5.853 1.00 1.18 C ATOM 613 C GLY A 43 13.798 9.954 6.231 1.00 1.04 C ATOM 614 O GLY A 43 13.897 8.741 6.395 1.00 1.12 O ATOM 0 H GLY A 43 16.372 9.714 4.680 1.00 1.17 H new ATOM 0 HA2 GLY A 43 15.754 10.708 6.641 1.00 1.18 H new ATOM 0 HA3 GLY A 43 14.716 11.831 5.785 1.00 1.18 H new ATOM 618 N LYS A 44 12.658 10.608 6.368 1.00 1.00 N ATOM 619 CA LYS A 44 11.423 9.920 6.699 1.00 0.92 C ATOM 620 C LYS A 44 10.578 9.738 5.446 1.00 0.80 C ATOM 621 O LYS A 44 10.067 10.705 4.880 1.00 0.84 O ATOM 622 CB LYS A 44 10.632 10.704 7.744 1.00 1.04 C ATOM 623 CG LYS A 44 9.403 9.966 8.244 1.00 1.53 C ATOM 624 CD LYS A 44 9.768 8.858 9.219 1.00 1.94 C ATOM 625 CE LYS A 44 8.551 8.027 9.600 1.00 2.69 C ATOM 626 NZ LYS A 44 7.360 8.874 9.867 1.00 3.46 N ATOM 0 H LYS A 44 12.562 11.617 6.255 1.00 1.00 H new ATOM 0 HA LYS A 44 11.674 8.943 7.112 1.00 0.92 H new ATOM 0 HB2 LYS A 44 11.282 10.927 8.590 1.00 1.04 H new ATOM 0 HB3 LYS A 44 10.325 11.659 7.317 1.00 1.04 H new ATOM 0 HG2 LYS A 44 8.729 10.671 8.730 1.00 1.53 H new ATOM 0 HG3 LYS A 44 8.864 9.542 7.397 1.00 1.53 H new ATOM 0 HD2 LYS A 44 10.525 8.213 8.772 1.00 1.94 H new ATOM 0 HD3 LYS A 44 10.209 9.292 10.116 1.00 1.94 H new ATOM 0 HE2 LYS A 44 8.325 7.326 8.796 1.00 2.69 H new ATOM 0 HE3 LYS A 44 8.780 7.434 10.485 1.00 2.69 H new ATOM 0 HZ1 LYS A 44 6.625 8.303 10.331 1.00 3.46 H new ATOM 0 HZ2 LYS A 44 7.628 9.664 10.488 1.00 3.46 H new ATOM 0 HZ3 LYS A 44 6.992 9.249 8.969 1.00 3.46 H new ATOM 640 N TRP A 45 10.455 8.503 4.997 1.00 0.72 N ATOM 641 CA TRP A 45 9.664 8.201 3.821 1.00 0.62 C ATOM 642 C TRP A 45 8.441 7.363 4.184 1.00 0.53 C ATOM 643 O TRP A 45 8.564 6.304 4.807 1.00 0.53 O ATOM 644 CB TRP A 45 10.518 7.473 2.784 1.00 0.62 C ATOM 645 CG TRP A 45 9.757 7.088 1.553 1.00 0.55 C ATOM 646 CD1 TRP A 45 9.317 7.925 0.570 1.00 0.57 C ATOM 647 CD2 TRP A 45 9.345 5.771 1.175 1.00 0.48 C ATOM 648 NE1 TRP A 45 8.654 7.211 -0.396 1.00 0.51 N ATOM 649 CE2 TRP A 45 8.658 5.885 -0.048 1.00 0.46 C ATOM 650 CE3 TRP A 45 9.490 4.505 1.753 1.00 0.47 C ATOM 651 CZ2 TRP A 45 8.117 4.779 -0.702 1.00 0.43 C ATOM 652 CZ3 TRP A 45 8.954 3.411 1.103 1.00 0.44 C ATOM 653 CH2 TRP A 45 8.276 3.553 -0.112 1.00 0.42 C ATOM 0 H TRP A 45 10.894 7.691 5.431 1.00 0.72 H new ATOM 0 HA TRP A 45 9.315 9.141 3.394 1.00 0.62 H new ATOM 0 HB2 TRP A 45 11.355 8.111 2.500 1.00 0.62 H new ATOM 0 HB3 TRP A 45 10.940 6.576 3.237 1.00 0.62 H new ATOM 0 HD1 TRP A 45 9.468 8.994 0.554 1.00 0.57 H new ATOM 0 HE1 TRP A 45 8.228 7.603 -1.236 1.00 0.51 H new ATOM 0 HE3 TRP A 45 10.012 4.386 2.691 1.00 0.47 H new ATOM 0 HZ2 TRP A 45 7.592 4.885 -1.640 1.00 0.43 H new ATOM 0 HZ3 TRP A 45 9.060 2.429 1.540 1.00 0.44 H new ATOM 0 HH2 TRP A 45 7.869 2.677 -0.595 1.00 0.42 H new ATOM 664 N GLU A 46 7.270 7.848 3.796 1.00 0.51 N ATOM 665 CA GLU A 46 6.030 7.115 3.992 1.00 0.48 C ATOM 666 C GLU A 46 5.694 6.362 2.705 1.00 0.39 C ATOM 667 O GLU A 46 5.764 6.939 1.619 1.00 0.42 O ATOM 668 CB GLU A 46 4.879 8.076 4.319 1.00 0.60 C ATOM 669 CG GLU A 46 5.212 9.144 5.351 1.00 1.17 C ATOM 670 CD GLU A 46 5.515 8.585 6.725 1.00 1.33 C ATOM 671 OE1 GLU A 46 6.565 8.936 7.298 1.00 1.73 O ATOM 672 OE2 GLU A 46 4.719 7.761 7.221 1.00 1.82 O ATOM 0 H GLU A 46 7.154 8.753 3.340 1.00 0.51 H new ATOM 0 HA GLU A 46 6.157 6.421 4.823 1.00 0.48 H new ATOM 0 HB2 GLU A 46 4.562 8.567 3.399 1.00 0.60 H new ATOM 0 HB3 GLU A 46 4.030 7.495 4.679 1.00 0.60 H new ATOM 0 HG2 GLU A 46 6.071 9.718 5.004 1.00 1.17 H new ATOM 0 HG3 GLU A 46 4.375 9.838 5.427 1.00 1.17 H new ATOM 679 N CYS A 47 5.347 5.084 2.813 1.00 0.32 N ATOM 680 CA CYS A 47 4.956 4.312 1.636 1.00 0.28 C ATOM 681 C CYS A 47 3.634 4.851 1.086 1.00 0.26 C ATOM 682 O CYS A 47 2.784 5.309 1.851 1.00 0.27 O ATOM 683 CB CYS A 47 4.829 2.813 1.971 1.00 0.28 C ATOM 684 SG CYS A 47 3.384 2.365 2.971 1.00 0.26 S ATOM 0 H CYS A 47 5.328 4.565 3.691 1.00 0.32 H new ATOM 0 HA CYS A 47 5.732 4.417 0.878 1.00 0.28 H new ATOM 0 HB2 CYS A 47 4.794 2.250 1.038 1.00 0.28 H new ATOM 0 HB3 CYS A 47 5.729 2.498 2.500 1.00 0.28 H new ATOM 689 N PRO A 48 3.447 4.822 -0.251 1.00 0.27 N ATOM 690 CA PRO A 48 2.226 5.331 -0.898 1.00 0.29 C ATOM 691 C PRO A 48 0.982 4.530 -0.519 1.00 0.27 C ATOM 692 O PRO A 48 -0.126 4.846 -0.947 1.00 0.30 O ATOM 693 CB PRO A 48 2.513 5.205 -2.397 1.00 0.35 C ATOM 694 CG PRO A 48 3.609 4.204 -2.503 1.00 0.34 C ATOM 695 CD PRO A 48 4.418 4.321 -1.239 1.00 0.29 C ATOM 0 HA PRO A 48 2.009 6.353 -0.586 1.00 0.29 H new ATOM 0 HB2 PRO A 48 1.627 4.878 -2.941 1.00 0.35 H new ATOM 0 HB3 PRO A 48 2.812 6.163 -2.822 1.00 0.35 H new ATOM 0 HG2 PRO A 48 3.206 3.197 -2.614 1.00 0.34 H new ATOM 0 HG3 PRO A 48 4.228 4.398 -3.379 1.00 0.34 H new ATOM 0 HD2 PRO A 48 4.835 3.359 -0.939 1.00 0.29 H new ATOM 0 HD3 PRO A 48 5.256 5.007 -1.361 1.00 0.29 H new ATOM 703 N TRP A 49 1.182 3.497 0.292 1.00 0.24 N ATOM 704 CA TRP A 49 0.082 2.737 0.871 1.00 0.23 C ATOM 705 C TRP A 49 -0.525 3.540 2.025 1.00 0.23 C ATOM 706 O TRP A 49 -1.486 3.122 2.664 1.00 0.27 O ATOM 707 CB TRP A 49 0.599 1.379 1.365 1.00 0.22 C ATOM 708 CG TRP A 49 -0.461 0.330 1.543 1.00 0.22 C ATOM 709 CD1 TRP A 49 -1.524 0.084 0.721 1.00 0.25 C ATOM 710 CD2 TRP A 49 -0.539 -0.635 2.600 1.00 0.24 C ATOM 711 NE1 TRP A 49 -2.255 -0.976 1.200 1.00 0.27 N ATOM 712 CE2 TRP A 49 -1.674 -1.431 2.354 1.00 0.26 C ATOM 713 CE3 TRP A 49 0.239 -0.902 3.733 1.00 0.27 C ATOM 714 CZ2 TRP A 49 -2.048 -2.474 3.195 1.00 0.30 C ATOM 715 CZ3 TRP A 49 -0.135 -1.939 4.568 1.00 0.31 C ATOM 716 CH2 TRP A 49 -1.271 -2.715 4.294 1.00 0.32 C ATOM 0 H TRP A 49 2.107 3.165 0.565 1.00 0.24 H new ATOM 0 HA TRP A 49 -0.688 2.559 0.120 1.00 0.23 H new ATOM 0 HB2 TRP A 49 1.341 1.009 0.658 1.00 0.22 H new ATOM 0 HB3 TRP A 49 1.110 1.525 2.317 1.00 0.22 H new ATOM 0 HD1 TRP A 49 -1.756 0.641 -0.175 1.00 0.25 H new ATOM 0 HE1 TRP A 49 -3.094 -1.362 0.767 1.00 0.27 H new ATOM 0 HE3 TRP A 49 1.115 -0.309 3.951 1.00 0.27 H new ATOM 0 HZ2 TRP A 49 -2.922 -3.073 2.987 1.00 0.30 H new ATOM 0 HZ3 TRP A 49 0.457 -2.155 5.445 1.00 0.31 H new ATOM 0 HH2 TRP A 49 -1.537 -3.519 4.964 1.00 0.32 H new ATOM 727 N HIS A 50 0.084 4.691 2.304 1.00 0.23 N ATOM 728 CA HIS A 50 -0.463 5.649 3.256 1.00 0.24 C ATOM 729 C HIS A 50 -1.001 6.865 2.518 1.00 0.25 C ATOM 730 O HIS A 50 -1.346 7.875 3.137 1.00 0.29 O ATOM 731 CB HIS A 50 0.603 6.120 4.249 1.00 0.27 C ATOM 732 CG HIS A 50 1.295 5.023 4.993 1.00 0.28 C ATOM 733 ND1 HIS A 50 0.751 3.781 5.235 1.00 0.32 N ATOM 734 CD2 HIS A 50 2.528 5.008 5.551 1.00 0.30 C ATOM 735 CE1 HIS A 50 1.656 3.065 5.917 1.00 0.35 C ATOM 736 NE2 HIS A 50 2.754 3.769 6.134 1.00 0.34 N ATOM 0 H HIS A 50 0.964 4.982 1.879 1.00 0.23 H new ATOM 0 HA HIS A 50 -1.263 5.148 3.802 1.00 0.24 H new ATOM 0 HB2 HIS A 50 1.350 6.702 3.709 1.00 0.27 H new ATOM 0 HB3 HIS A 50 0.136 6.791 4.970 1.00 0.27 H new ATOM 0 HD2 HIS A 50 3.227 5.831 5.544 1.00 0.30 H new ATOM 0 HE1 HIS A 50 1.508 2.047 6.246 1.00 0.35 H new ATOM 0 HE2 HIS A 50 3.593 3.465 6.628 1.00 0.34 H new ATOM 744 N GLN A 51 -1.058 6.772 1.199 1.00 0.25 N ATOM 745 CA GLN A 51 -1.466 7.900 0.372 1.00 0.28 C ATOM 746 C GLN A 51 -2.695 7.546 -0.445 1.00 0.24 C ATOM 747 O GLN A 51 -2.743 6.512 -1.115 1.00 0.26 O ATOM 748 CB GLN A 51 -0.326 8.339 -0.553 1.00 0.38 C ATOM 749 CG GLN A 51 0.936 8.740 0.192 1.00 0.48 C ATOM 750 CD GLN A 51 0.818 10.084 0.892 1.00 0.55 C ATOM 751 OE1 GLN A 51 1.169 11.119 0.328 1.00 0.83 O ATOM 752 NE2 GLN A 51 0.313 10.087 2.119 1.00 0.86 N ATOM 0 H GLN A 51 -0.827 5.927 0.676 1.00 0.25 H new ATOM 0 HA GLN A 51 -1.713 8.730 1.034 1.00 0.28 H new ATOM 0 HB2 GLN A 51 -0.091 7.525 -1.239 1.00 0.38 H new ATOM 0 HB3 GLN A 51 -0.663 9.179 -1.159 1.00 0.38 H new ATOM 0 HG2 GLN A 51 1.174 7.973 0.930 1.00 0.48 H new ATOM 0 HG3 GLN A 51 1.769 8.776 -0.510 1.00 0.48 H new ATOM 0 HE21 GLN A 51 0.032 9.210 2.557 1.00 0.86 H new ATOM 0 HE22 GLN A 51 0.206 10.967 2.624 1.00 0.86 H new ATOM 761 N CYS A 52 -3.689 8.410 -0.373 1.00 0.23 N ATOM 762 CA CYS A 52 -4.940 8.216 -1.078 1.00 0.21 C ATOM 763 C CYS A 52 -4.708 8.253 -2.580 1.00 0.26 C ATOM 764 O CYS A 52 -4.249 9.255 -3.116 1.00 0.31 O ATOM 765 CB CYS A 52 -5.925 9.307 -0.669 1.00 0.22 C ATOM 766 SG CYS A 52 -7.556 9.207 -1.445 1.00 0.23 S ATOM 0 H CYS A 52 -3.651 9.268 0.177 1.00 0.23 H new ATOM 0 HA CYS A 52 -5.353 7.242 -0.818 1.00 0.21 H new ATOM 0 HB2 CYS A 52 -6.053 9.271 0.413 1.00 0.22 H new ATOM 0 HB3 CYS A 52 -5.487 10.277 -0.906 1.00 0.22 H new ATOM 771 N ASP A 53 -5.042 7.157 -3.248 1.00 0.28 N ATOM 772 CA ASP A 53 -4.818 7.028 -4.687 1.00 0.35 C ATOM 773 C ASP A 53 -5.569 8.107 -5.464 1.00 0.36 C ATOM 774 O ASP A 53 -5.179 8.467 -6.575 1.00 0.42 O ATOM 775 CB ASP A 53 -5.246 5.636 -5.174 1.00 0.39 C ATOM 776 CG ASP A 53 -4.939 5.413 -6.642 1.00 0.51 C ATOM 777 OD1 ASP A 53 -5.856 5.562 -7.479 1.00 0.56 O ATOM 778 OD2 ASP A 53 -3.776 5.086 -6.967 1.00 0.64 O ATOM 0 H ASP A 53 -5.471 6.339 -2.816 1.00 0.28 H new ATOM 0 HA ASP A 53 -3.751 7.157 -4.870 1.00 0.35 H new ATOM 0 HB2 ASP A 53 -4.738 4.875 -4.581 1.00 0.39 H new ATOM 0 HB3 ASP A 53 -6.316 5.509 -5.007 1.00 0.39 H new ATOM 783 N VAL A 54 -6.629 8.638 -4.864 1.00 0.33 N ATOM 784 CA VAL A 54 -7.453 9.637 -5.527 1.00 0.36 C ATOM 785 C VAL A 54 -6.849 11.034 -5.406 1.00 0.37 C ATOM 786 O VAL A 54 -6.566 11.676 -6.416 1.00 0.44 O ATOM 787 CB VAL A 54 -8.895 9.651 -4.976 1.00 0.34 C ATOM 788 CG1 VAL A 54 -9.724 10.730 -5.654 1.00 0.38 C ATOM 789 CG2 VAL A 54 -9.553 8.294 -5.159 1.00 0.33 C ATOM 0 H VAL A 54 -6.936 8.393 -3.923 1.00 0.33 H new ATOM 0 HA VAL A 54 -7.486 9.357 -6.580 1.00 0.36 H new ATOM 0 HB VAL A 54 -8.844 9.873 -3.910 1.00 0.34 H new ATOM 0 HG11 VAL A 54 -10.736 10.720 -5.249 1.00 0.38 H new ATOM 0 HG12 VAL A 54 -9.271 11.705 -5.473 1.00 0.38 H new ATOM 0 HG13 VAL A 54 -9.761 10.540 -6.727 1.00 0.38 H new ATOM 0 HG21 VAL A 54 -10.568 8.326 -4.764 1.00 0.33 H new ATOM 0 HG22 VAL A 54 -9.584 8.045 -6.220 1.00 0.33 H new ATOM 0 HG23 VAL A 54 -8.979 7.537 -4.625 1.00 0.33 H new ATOM 799 N CYS A 55 -6.629 11.502 -4.180 1.00 0.34 N ATOM 800 CA CYS A 55 -6.208 12.888 -3.987 1.00 0.36 C ATOM 801 C CYS A 55 -4.722 13.015 -3.643 1.00 0.35 C ATOM 802 O CYS A 55 -4.160 14.105 -3.719 1.00 0.41 O ATOM 803 CB CYS A 55 -7.068 13.578 -2.922 1.00 0.37 C ATOM 804 SG CYS A 55 -6.997 12.837 -1.272 1.00 0.32 S ATOM 0 H CYS A 55 -6.732 10.958 -3.324 1.00 0.34 H new ATOM 0 HA CYS A 55 -6.356 13.392 -4.942 1.00 0.36 H new ATOM 0 HB2 CYS A 55 -6.758 14.620 -2.848 1.00 0.37 H new ATOM 0 HB3 CYS A 55 -8.105 13.577 -3.259 1.00 0.37 H new ATOM 809 N GLY A 56 -4.086 11.911 -3.267 1.00 0.33 N ATOM 810 CA GLY A 56 -2.665 11.942 -2.963 1.00 0.36 C ATOM 811 C GLY A 56 -2.370 12.373 -1.538 1.00 0.38 C ATOM 812 O GLY A 56 -1.211 12.542 -1.166 1.00 0.49 O ATOM 0 H GLY A 56 -4.527 10.997 -3.167 1.00 0.33 H new ATOM 0 HA2 GLY A 56 -2.242 10.952 -3.132 1.00 0.36 H new ATOM 0 HA3 GLY A 56 -2.167 12.623 -3.653 1.00 0.36 H new ATOM 816 N LYS A 57 -3.412 12.568 -0.741 1.00 0.35 N ATOM 817 CA LYS A 57 -3.235 12.963 0.651 1.00 0.39 C ATOM 818 C LYS A 57 -3.213 11.752 1.572 1.00 0.33 C ATOM 819 O LYS A 57 -3.208 10.611 1.111 1.00 0.33 O ATOM 820 CB LYS A 57 -4.341 13.920 1.090 1.00 0.48 C ATOM 821 CG LYS A 57 -4.282 15.270 0.406 1.00 0.65 C ATOM 822 CD LYS A 57 -5.421 16.164 0.855 1.00 0.78 C ATOM 823 CE LYS A 57 -5.302 17.556 0.259 1.00 1.16 C ATOM 824 NZ LYS A 57 -5.231 17.525 -1.224 1.00 1.91 N ATOM 0 H LYS A 57 -4.384 12.460 -1.032 1.00 0.35 H new ATOM 0 HA LYS A 57 -2.274 13.472 0.723 1.00 0.39 H new ATOM 0 HB2 LYS A 57 -5.309 13.461 0.887 1.00 0.48 H new ATOM 0 HB3 LYS A 57 -4.277 14.065 2.168 1.00 0.48 H new ATOM 0 HG2 LYS A 57 -3.330 15.751 0.628 1.00 0.65 H new ATOM 0 HG3 LYS A 57 -4.327 15.135 -0.675 1.00 0.65 H new ATOM 0 HD2 LYS A 57 -6.372 15.720 0.560 1.00 0.78 H new ATOM 0 HD3 LYS A 57 -5.425 16.232 1.943 1.00 0.78 H new ATOM 0 HE2 LYS A 57 -6.158 18.156 0.568 1.00 1.16 H new ATOM 0 HE3 LYS A 57 -4.411 18.044 0.654 1.00 1.16 H new ATOM 0 HZ1 LYS A 57 -5.321 18.492 -1.596 1.00 1.91 H new ATOM 0 HZ2 LYS A 57 -4.318 17.124 -1.520 1.00 1.91 H new ATOM 0 HZ3 LYS A 57 -6.004 16.937 -1.596 1.00 1.91 H new ATOM 838 N GLU A 58 -3.209 12.017 2.870 1.00 0.35 N ATOM 839 CA GLU A 58 -3.187 10.969 3.885 1.00 0.37 C ATOM 840 C GLU A 58 -4.357 9.997 3.718 1.00 0.30 C ATOM 841 O GLU A 58 -5.497 10.401 3.482 1.00 0.36 O ATOM 842 CB GLU A 58 -3.211 11.593 5.283 1.00 0.51 C ATOM 843 CG GLU A 58 -4.418 12.479 5.535 1.00 0.88 C ATOM 844 CD GLU A 58 -4.383 13.138 6.897 1.00 1.30 C ATOM 845 OE1 GLU A 58 -3.674 14.152 7.055 1.00 1.50 O ATOM 846 OE2 GLU A 58 -5.065 12.642 7.817 1.00 2.03 O ATOM 0 H GLU A 58 -3.221 12.963 3.251 1.00 0.35 H new ATOM 0 HA GLU A 58 -2.265 10.401 3.760 1.00 0.37 H new ATOM 0 HB2 GLU A 58 -3.194 10.797 6.027 1.00 0.51 H new ATOM 0 HB3 GLU A 58 -2.304 12.181 5.425 1.00 0.51 H new ATOM 0 HG2 GLU A 58 -4.466 13.248 4.764 1.00 0.88 H new ATOM 0 HG3 GLU A 58 -5.326 11.883 5.447 1.00 0.88 H new ATOM 853 N ALA A 59 -4.058 8.715 3.825 1.00 0.26 N ATOM 854 CA ALA A 59 -5.065 7.676 3.700 1.00 0.21 C ATOM 855 C ALA A 59 -5.496 7.161 5.069 1.00 0.23 C ATOM 856 O ALA A 59 -4.687 7.079 5.996 1.00 0.30 O ATOM 857 CB ALA A 59 -4.532 6.537 2.856 1.00 0.22 C ATOM 0 H ALA A 59 -3.116 8.366 4.000 1.00 0.26 H new ATOM 0 HA ALA A 59 -5.939 8.105 3.211 1.00 0.21 H new ATOM 0 HB1 ALA A 59 -5.294 5.762 2.768 1.00 0.22 H new ATOM 0 HB2 ALA A 59 -4.275 6.908 1.864 1.00 0.22 H new ATOM 0 HB3 ALA A 59 -3.643 6.119 3.328 1.00 0.22 H new ATOM 863 N ALA A 60 -6.772 6.815 5.187 1.00 0.20 N ATOM 864 CA ALA A 60 -7.313 6.320 6.443 1.00 0.23 C ATOM 865 C ALA A 60 -7.597 4.828 6.361 1.00 0.23 C ATOM 866 O ALA A 60 -7.530 4.114 7.363 1.00 0.30 O ATOM 867 CB ALA A 60 -8.576 7.080 6.807 1.00 0.27 C ATOM 0 H ALA A 60 -7.450 6.869 4.427 1.00 0.20 H new ATOM 0 HA ALA A 60 -6.569 6.481 7.223 1.00 0.23 H new ATOM 0 HB1 ALA A 60 -8.971 6.700 7.749 1.00 0.27 H new ATOM 0 HB2 ALA A 60 -8.345 8.140 6.912 1.00 0.27 H new ATOM 0 HB3 ALA A 60 -9.320 6.947 6.022 1.00 0.27 H new ATOM 873 N SER A 61 -7.923 4.360 5.169 1.00 0.21 N ATOM 874 CA SER A 61 -8.181 2.950 4.955 1.00 0.23 C ATOM 875 C SER A 61 -7.314 2.430 3.813 1.00 0.20 C ATOM 876 O SER A 61 -7.076 3.137 2.829 1.00 0.30 O ATOM 877 CB SER A 61 -9.664 2.739 4.665 1.00 0.30 C ATOM 878 OG SER A 61 -10.090 3.555 3.590 1.00 0.35 O ATOM 0 H SER A 61 -8.015 4.938 4.334 1.00 0.21 H new ATOM 0 HA SER A 61 -7.925 2.389 5.854 1.00 0.23 H new ATOM 0 HB2 SER A 61 -9.846 1.691 4.426 1.00 0.30 H new ATOM 0 HB3 SER A 61 -10.249 2.969 5.555 1.00 0.30 H new ATOM 0 HG SER A 61 -10.251 4.466 3.914 1.00 0.35 H new ATOM 884 N PHE A 62 -6.842 1.200 3.947 1.00 0.21 N ATOM 885 CA PHE A 62 -5.866 0.652 3.017 1.00 0.20 C ATOM 886 C PHE A 62 -6.413 -0.603 2.346 1.00 0.19 C ATOM 887 O PHE A 62 -6.961 -1.474 3.021 1.00 0.22 O ATOM 888 CB PHE A 62 -4.578 0.308 3.779 1.00 0.26 C ATOM 889 CG PHE A 62 -4.231 1.305 4.856 1.00 0.30 C ATOM 890 CD1 PHE A 62 -4.284 0.941 6.194 1.00 0.68 C ATOM 891 CD2 PHE A 62 -3.870 2.604 4.538 1.00 0.29 C ATOM 892 CE1 PHE A 62 -3.986 1.853 7.188 1.00 0.76 C ATOM 893 CE2 PHE A 62 -3.569 3.518 5.529 1.00 0.29 C ATOM 894 CZ PHE A 62 -3.628 3.143 6.854 1.00 0.47 C ATOM 0 H PHE A 62 -7.120 0.561 4.692 1.00 0.21 H new ATOM 0 HA PHE A 62 -5.655 1.394 2.247 1.00 0.20 H new ATOM 0 HB2 PHE A 62 -4.684 -0.679 4.229 1.00 0.26 H new ATOM 0 HB3 PHE A 62 -3.752 0.248 3.071 1.00 0.26 H new ATOM 0 HD1 PHE A 62 -4.562 -0.068 6.462 1.00 0.68 H new ATOM 0 HD2 PHE A 62 -3.823 2.906 3.502 1.00 0.29 H new ATOM 0 HE1 PHE A 62 -4.033 1.557 8.225 1.00 0.76 H new ATOM 0 HE2 PHE A 62 -3.287 4.527 5.266 1.00 0.29 H new ATOM 0 HZ PHE A 62 -3.394 3.858 7.629 1.00 0.47 H new ATOM 904 N CYS A 63 -6.291 -0.691 1.023 1.00 0.18 N ATOM 905 CA CYS A 63 -6.662 -1.914 0.323 1.00 0.18 C ATOM 906 C CYS A 63 -5.648 -3.001 0.644 1.00 0.19 C ATOM 907 O CYS A 63 -4.452 -2.833 0.418 1.00 0.22 O ATOM 908 CB CYS A 63 -6.743 -1.707 -1.196 1.00 0.20 C ATOM 909 SG CYS A 63 -7.445 -3.123 -2.080 1.00 0.23 S ATOM 0 H CYS A 63 -5.944 0.058 0.424 1.00 0.18 H new ATOM 0 HA CYS A 63 -7.654 -2.210 0.663 1.00 0.18 H new ATOM 0 HB2 CYS A 63 -7.347 -0.824 -1.403 1.00 0.20 H new ATOM 0 HB3 CYS A 63 -5.743 -1.507 -1.582 1.00 0.20 H new ATOM 914 N GLU A 64 -6.128 -4.113 1.168 1.00 0.19 N ATOM 915 CA GLU A 64 -5.258 -5.213 1.551 1.00 0.23 C ATOM 916 C GLU A 64 -5.053 -6.159 0.376 1.00 0.25 C ATOM 917 O GLU A 64 -4.666 -7.313 0.550 1.00 0.29 O ATOM 918 CB GLU A 64 -5.851 -5.974 2.735 1.00 0.24 C ATOM 919 CG GLU A 64 -6.125 -5.103 3.951 1.00 0.24 C ATOM 920 CD GLU A 64 -6.740 -5.882 5.089 1.00 0.29 C ATOM 921 OE1 GLU A 64 -5.991 -6.333 5.979 1.00 0.42 O ATOM 922 OE2 GLU A 64 -7.981 -6.049 5.098 1.00 0.32 O ATOM 0 H GLU A 64 -7.119 -4.280 1.339 1.00 0.19 H new ATOM 0 HA GLU A 64 -4.293 -4.802 1.846 1.00 0.23 H new ATOM 0 HB2 GLU A 64 -6.782 -6.447 2.421 1.00 0.24 H new ATOM 0 HB3 GLU A 64 -5.167 -6.774 3.020 1.00 0.24 H new ATOM 0 HG2 GLU A 64 -5.193 -4.649 4.287 1.00 0.24 H new ATOM 0 HG3 GLU A 64 -6.793 -4.289 3.669 1.00 0.24 H new ATOM 929 N MET A 65 -5.341 -5.673 -0.824 1.00 0.27 N ATOM 930 CA MET A 65 -5.147 -6.468 -2.029 1.00 0.32 C ATOM 931 C MET A 65 -4.326 -5.710 -3.072 1.00 0.35 C ATOM 932 O MET A 65 -4.081 -6.222 -4.162 1.00 0.44 O ATOM 933 CB MET A 65 -6.497 -6.889 -2.614 1.00 0.34 C ATOM 934 CG MET A 65 -7.322 -7.764 -1.678 1.00 0.36 C ATOM 935 SD MET A 65 -8.917 -8.237 -2.375 1.00 0.70 S ATOM 936 CE MET A 65 -8.403 -9.242 -3.768 1.00 1.54 C ATOM 0 H MET A 65 -5.708 -4.736 -0.989 1.00 0.27 H new ATOM 0 HA MET A 65 -4.589 -7.362 -1.752 1.00 0.32 H new ATOM 0 HB2 MET A 65 -7.070 -5.996 -2.862 1.00 0.34 H new ATOM 0 HB3 MET A 65 -6.327 -7.428 -3.546 1.00 0.34 H new ATOM 0 HG2 MET A 65 -6.756 -8.664 -1.438 1.00 0.36 H new ATOM 0 HG3 MET A 65 -7.485 -7.231 -0.741 1.00 0.36 H new ATOM 0 HE1 MET A 65 -9.244 -9.844 -4.112 1.00 1.54 H new ATOM 0 HE2 MET A 65 -8.064 -8.596 -4.578 1.00 1.54 H new ATOM 0 HE3 MET A 65 -7.588 -9.898 -3.462 1.00 1.54 H new ATOM 946 N CYS A 66 -3.896 -4.492 -2.733 1.00 0.32 N ATOM 947 CA CYS A 66 -3.035 -3.703 -3.609 1.00 0.34 C ATOM 948 C CYS A 66 -2.571 -2.449 -2.870 1.00 0.33 C ATOM 949 O CYS A 66 -3.183 -2.061 -1.878 1.00 0.32 O ATOM 950 CB CYS A 66 -3.777 -3.309 -4.893 1.00 0.35 C ATOM 951 SG CYS A 66 -4.998 -1.997 -4.675 1.00 0.32 S ATOM 0 H CYS A 66 -4.133 -4.032 -1.854 1.00 0.32 H new ATOM 0 HA CYS A 66 -2.171 -4.306 -3.886 1.00 0.34 H new ATOM 0 HB2 CYS A 66 -3.047 -2.990 -5.637 1.00 0.35 H new ATOM 0 HB3 CYS A 66 -4.276 -4.191 -5.295 1.00 0.35 H new ATOM 956 N PRO A 67 -1.490 -1.794 -3.341 1.00 0.35 N ATOM 957 CA PRO A 67 -0.928 -0.598 -2.689 1.00 0.37 C ATOM 958 C PRO A 67 -1.805 0.653 -2.829 1.00 0.37 C ATOM 959 O PRO A 67 -1.330 1.771 -2.625 1.00 0.46 O ATOM 960 CB PRO A 67 0.408 -0.374 -3.423 1.00 0.41 C ATOM 961 CG PRO A 67 0.656 -1.630 -4.183 1.00 0.42 C ATOM 962 CD PRO A 67 -0.701 -2.173 -4.523 1.00 0.38 C ATOM 0 HA PRO A 67 -0.837 -0.757 -1.614 1.00 0.37 H new ATOM 0 HB2 PRO A 67 0.350 0.485 -4.092 1.00 0.41 H new ATOM 0 HB3 PRO A 67 1.215 -0.175 -2.718 1.00 0.41 H new ATOM 0 HG2 PRO A 67 1.237 -1.434 -5.085 1.00 0.42 H new ATOM 0 HG3 PRO A 67 1.225 -2.343 -3.586 1.00 0.42 H new ATOM 0 HD2 PRO A 67 -1.099 -1.732 -5.437 1.00 0.38 H new ATOM 0 HD3 PRO A 67 -0.682 -3.253 -4.672 1.00 0.38 H new ATOM 970 N SER A 68 -3.072 0.471 -3.181 1.00 0.33 N ATOM 971 CA SER A 68 -3.987 1.593 -3.336 1.00 0.33 C ATOM 972 C SER A 68 -4.770 1.842 -2.050 1.00 0.27 C ATOM 973 O SER A 68 -5.607 1.032 -1.649 1.00 0.40 O ATOM 974 CB SER A 68 -4.953 1.340 -4.496 1.00 0.37 C ATOM 975 OG SER A 68 -4.249 1.100 -5.706 1.00 0.46 O ATOM 0 H SER A 68 -3.488 -0.442 -3.364 1.00 0.33 H new ATOM 0 HA SER A 68 -3.394 2.481 -3.556 1.00 0.33 H new ATOM 0 HB2 SER A 68 -5.587 0.484 -4.265 1.00 0.37 H new ATOM 0 HB3 SER A 68 -5.611 2.200 -4.619 1.00 0.37 H new ATOM 0 HG SER A 68 -4.195 0.135 -5.867 1.00 0.46 H new ATOM 981 N SER A 69 -4.491 2.960 -1.405 1.00 0.21 N ATOM 982 CA SER A 69 -5.191 3.338 -0.189 1.00 0.17 C ATOM 983 C SER A 69 -6.024 4.592 -0.437 1.00 0.16 C ATOM 984 O SER A 69 -5.829 5.274 -1.442 1.00 0.18 O ATOM 985 CB SER A 69 -4.180 3.561 0.938 1.00 0.24 C ATOM 986 OG SER A 69 -3.144 4.439 0.528 1.00 0.38 O ATOM 0 H SER A 69 -3.780 3.627 -1.705 1.00 0.21 H new ATOM 0 HA SER A 69 -5.867 2.536 0.109 1.00 0.17 H new ATOM 0 HB2 SER A 69 -4.688 3.974 1.810 1.00 0.24 H new ATOM 0 HB3 SER A 69 -3.752 2.605 1.242 1.00 0.24 H new ATOM 0 HG SER A 69 -3.463 4.998 -0.211 1.00 0.38 H new ATOM 992 N PHE A 70 -6.955 4.898 0.463 1.00 0.15 N ATOM 993 CA PHE A 70 -7.849 6.034 0.264 1.00 0.15 C ATOM 994 C PHE A 70 -8.038 6.819 1.557 1.00 0.16 C ATOM 995 O PHE A 70 -7.942 6.267 2.656 1.00 0.18 O ATOM 996 CB PHE A 70 -9.212 5.560 -0.247 1.00 0.16 C ATOM 997 CG PHE A 70 -9.147 4.776 -1.528 1.00 0.18 C ATOM 998 CD1 PHE A 70 -8.916 5.418 -2.731 1.00 0.21 C ATOM 999 CD2 PHE A 70 -9.326 3.402 -1.527 1.00 0.21 C ATOM 1000 CE1 PHE A 70 -8.859 4.707 -3.914 1.00 0.24 C ATOM 1001 CE2 PHE A 70 -9.270 2.683 -2.707 1.00 0.24 C ATOM 1002 CZ PHE A 70 -9.021 3.318 -3.890 1.00 0.25 C ATOM 0 H PHE A 70 -7.109 4.381 1.329 1.00 0.15 H new ATOM 0 HA PHE A 70 -7.391 6.688 -0.478 1.00 0.15 H new ATOM 0 HB2 PHE A 70 -9.682 4.944 0.520 1.00 0.16 H new ATOM 0 HB3 PHE A 70 -9.854 6.428 -0.397 1.00 0.16 H new ATOM 0 HD1 PHE A 70 -8.778 6.489 -2.746 1.00 0.21 H new ATOM 0 HD2 PHE A 70 -9.511 2.888 -0.596 1.00 0.21 H new ATOM 0 HE1 PHE A 70 -8.691 5.219 -4.850 1.00 0.24 H new ATOM 0 HE2 PHE A 70 -9.424 1.614 -2.693 1.00 0.24 H new ATOM 0 HZ PHE A 70 -8.949 2.749 -4.805 1.00 0.25 H new ATOM 1012 N CYS A 71 -8.297 8.114 1.413 1.00 0.18 N ATOM 1013 CA CYS A 71 -8.560 8.975 2.557 1.00 0.22 C ATOM 1014 C CYS A 71 -10.005 8.805 3.008 1.00 0.23 C ATOM 1015 O CYS A 71 -10.775 8.124 2.337 1.00 0.22 O ATOM 1016 CB CYS A 71 -8.292 10.444 2.205 1.00 0.26 C ATOM 1017 SG CYS A 71 -9.490 11.161 1.055 1.00 0.26 S ATOM 0 H CYS A 71 -8.330 8.590 0.512 1.00 0.18 H new ATOM 0 HA CYS A 71 -7.891 8.688 3.368 1.00 0.22 H new ATOM 0 HB2 CYS A 71 -8.290 11.031 3.123 1.00 0.26 H new ATOM 0 HB3 CYS A 71 -7.295 10.526 1.772 1.00 0.26 H new ATOM 1022 N LYS A 72 -10.375 9.425 4.117 1.00 0.29 N ATOM 1023 CA LYS A 72 -11.739 9.310 4.629 1.00 0.33 C ATOM 1024 C LYS A 72 -12.768 9.739 3.585 1.00 0.34 C ATOM 1025 O LYS A 72 -13.823 9.116 3.450 1.00 0.38 O ATOM 1026 CB LYS A 72 -11.903 10.128 5.904 1.00 0.40 C ATOM 1027 CG LYS A 72 -11.145 9.545 7.081 1.00 0.46 C ATOM 1028 CD LYS A 72 -11.353 10.353 8.345 1.00 0.60 C ATOM 1029 CE LYS A 72 -10.654 9.707 9.523 1.00 0.71 C ATOM 1030 NZ LYS A 72 -10.805 10.505 10.763 1.00 1.23 N ATOM 0 H LYS A 72 -9.758 10.010 4.680 1.00 0.29 H new ATOM 0 HA LYS A 72 -11.917 8.260 4.860 1.00 0.33 H new ATOM 0 HB2 LYS A 72 -11.557 11.146 5.724 1.00 0.40 H new ATOM 0 HB3 LYS A 72 -12.962 10.191 6.155 1.00 0.40 H new ATOM 0 HG2 LYS A 72 -11.470 8.518 7.249 1.00 0.46 H new ATOM 0 HG3 LYS A 72 -10.081 9.508 6.845 1.00 0.46 H new ATOM 0 HD2 LYS A 72 -10.972 11.364 8.201 1.00 0.60 H new ATOM 0 HD3 LYS A 72 -12.419 10.441 8.554 1.00 0.60 H new ATOM 0 HE2 LYS A 72 -11.060 8.708 9.683 1.00 0.71 H new ATOM 0 HE3 LYS A 72 -9.595 9.588 9.295 1.00 0.71 H new ATOM 0 HZ1 LYS A 72 -10.312 10.028 11.545 1.00 1.23 H new ATOM 0 HZ2 LYS A 72 -10.395 11.450 10.620 1.00 1.23 H new ATOM 0 HZ3 LYS A 72 -11.814 10.598 10.995 1.00 1.23 H new ATOM 1044 N GLN A 73 -12.439 10.773 2.827 1.00 0.33 N ATOM 1045 CA GLN A 73 -13.336 11.278 1.795 1.00 0.36 C ATOM 1046 C GLN A 73 -13.494 10.270 0.662 1.00 0.31 C ATOM 1047 O GLN A 73 -14.607 9.995 0.213 1.00 0.38 O ATOM 1048 CB GLN A 73 -12.824 12.609 1.229 1.00 0.41 C ATOM 1049 CG GLN A 73 -12.993 13.796 2.171 1.00 1.17 C ATOM 1050 CD GLN A 73 -12.036 13.771 3.349 1.00 1.67 C ATOM 1051 OE1 GLN A 73 -10.819 13.296 3.124 1.00 2.36 O flip ATOM 1052 NE2 GLN A 73 -12.377 14.209 4.446 1.00 2.20 N flip ATOM 0 H GLN A 73 -11.558 11.280 2.906 1.00 0.33 H new ATOM 0 HA GLN A 73 -14.309 11.439 2.260 1.00 0.36 H new ATOM 0 HB2 GLN A 73 -11.768 12.503 0.982 1.00 0.41 H new ATOM 0 HB3 GLN A 73 -13.349 12.821 0.298 1.00 0.41 H new ATOM 0 HG2 GLN A 73 -12.844 14.719 1.611 1.00 1.17 H new ATOM 0 HG3 GLN A 73 -14.017 13.811 2.544 1.00 1.17 H new ATOM 0 HE21 GLN A 73 -13.323 14.566 4.581 1.00 2.20 H new ATOM 0 HE22 GLN A 73 -11.714 14.215 5.221 1.00 2.20 H new ATOM 1061 N HIS A 74 -12.383 9.697 0.226 1.00 0.24 N ATOM 1062 CA HIS A 74 -12.380 8.873 -0.981 1.00 0.21 C ATOM 1063 C HIS A 74 -12.346 7.379 -0.674 1.00 0.19 C ATOM 1064 O HIS A 74 -12.014 6.579 -1.542 1.00 0.20 O ATOM 1065 CB HIS A 74 -11.192 9.246 -1.878 1.00 0.22 C ATOM 1066 CG HIS A 74 -11.223 10.671 -2.334 1.00 0.26 C ATOM 1067 ND1 HIS A 74 -10.088 11.447 -2.389 1.00 0.28 N ATOM 1068 CD2 HIS A 74 -12.286 11.419 -2.707 1.00 0.30 C ATOM 1069 CE1 HIS A 74 -10.489 12.646 -2.776 1.00 0.33 C ATOM 1070 NE2 HIS A 74 -11.814 12.675 -2.983 1.00 0.34 N ATOM 0 H HIS A 74 -11.476 9.784 0.684 1.00 0.24 H new ATOM 0 HA HIS A 74 -13.316 9.076 -1.502 1.00 0.21 H new ATOM 0 HB2 HIS A 74 -10.264 9.065 -1.335 1.00 0.22 H new ATOM 0 HB3 HIS A 74 -11.184 8.592 -2.750 1.00 0.22 H new ATOM 0 HD2 HIS A 74 -13.312 11.089 -2.774 1.00 0.30 H new ATOM 0 HE1 HIS A 74 -9.833 13.494 -2.909 1.00 0.33 H new ATOM 0 HE2 HIS A 74 -12.364 13.478 -3.287 1.00 0.34 H new ATOM 1078 N ARG A 75 -12.674 6.997 0.552 1.00 0.20 N ATOM 1079 CA ARG A 75 -12.724 5.579 0.897 1.00 0.20 C ATOM 1080 C ARG A 75 -14.128 5.025 0.709 1.00 0.23 C ATOM 1081 O ARG A 75 -14.304 3.863 0.337 1.00 0.25 O ATOM 1082 CB ARG A 75 -12.241 5.333 2.331 1.00 0.25 C ATOM 1083 CG ARG A 75 -13.107 5.968 3.406 1.00 0.31 C ATOM 1084 CD ARG A 75 -12.529 5.736 4.794 1.00 0.39 C ATOM 1085 NE ARG A 75 -13.292 6.431 5.832 1.00 0.53 N ATOM 1086 CZ ARG A 75 -13.229 6.136 7.132 1.00 0.77 C ATOM 1087 NH1 ARG A 75 -12.491 5.113 7.550 1.00 0.98 N ATOM 1088 NH2 ARG A 75 -13.920 6.853 8.012 1.00 0.92 N ATOM 0 H ARG A 75 -12.906 7.634 1.314 1.00 0.20 H new ATOM 0 HA ARG A 75 -12.049 5.054 0.220 1.00 0.20 H new ATOM 0 HB2 ARG A 75 -12.196 4.258 2.506 1.00 0.25 H new ATOM 0 HB3 ARG A 75 -11.225 5.714 2.429 1.00 0.25 H new ATOM 0 HG2 ARG A 75 -13.193 7.039 3.220 1.00 0.31 H new ATOM 0 HG3 ARG A 75 -14.114 5.554 3.356 1.00 0.31 H new ATOM 0 HD2 ARG A 75 -12.518 4.667 5.007 1.00 0.39 H new ATOM 0 HD3 ARG A 75 -11.494 6.076 4.817 1.00 0.39 H new ATOM 0 HE ARG A 75 -13.911 7.189 5.543 1.00 0.53 H new ATOM 0 HH11 ARG A 75 -11.971 4.551 6.877 1.00 0.98 H new ATOM 0 HH12 ARG A 75 -12.445 4.890 8.544 1.00 0.98 H new ATOM 0 HH21 ARG A 75 -14.499 7.630 7.694 1.00 0.92 H new ATOM 0 HH22 ARG A 75 -13.871 6.626 9.005 1.00 0.92 H new ATOM 1102 N GLU A 76 -15.124 5.865 0.945 1.00 0.27 N ATOM 1103 CA GLU A 76 -16.508 5.451 0.824 1.00 0.34 C ATOM 1104 C GLU A 76 -16.861 5.186 -0.634 1.00 0.32 C ATOM 1105 O GLU A 76 -16.658 6.043 -1.494 1.00 0.34 O ATOM 1106 CB GLU A 76 -17.436 6.501 1.425 1.00 0.43 C ATOM 1107 CG GLU A 76 -17.337 6.595 2.939 1.00 0.55 C ATOM 1108 CD GLU A 76 -18.325 7.576 3.532 1.00 1.02 C ATOM 1109 OE1 GLU A 76 -19.516 7.220 3.663 1.00 1.21 O ATOM 1110 OE2 GLU A 76 -17.917 8.701 3.884 1.00 1.65 O ATOM 0 H GLU A 76 -14.996 6.838 1.222 1.00 0.27 H new ATOM 0 HA GLU A 76 -16.641 4.523 1.380 1.00 0.34 H new ATOM 0 HB2 GLU A 76 -17.202 7.473 0.991 1.00 0.43 H new ATOM 0 HB3 GLU A 76 -18.464 6.268 1.149 1.00 0.43 H new ATOM 0 HG2 GLU A 76 -17.507 5.609 3.371 1.00 0.55 H new ATOM 0 HG3 GLU A 76 -16.326 6.894 3.214 1.00 0.55 H new ATOM 1117 N GLY A 77 -17.366 3.992 -0.911 1.00 0.37 N ATOM 1118 CA GLY A 77 -17.710 3.630 -2.271 1.00 0.42 C ATOM 1119 C GLY A 77 -16.518 3.120 -3.059 1.00 0.40 C ATOM 1120 O GLY A 77 -16.679 2.527 -4.126 1.00 0.58 O ATOM 0 H GLY A 77 -17.544 3.266 -0.217 1.00 0.37 H new ATOM 0 HA2 GLY A 77 -18.484 2.863 -2.254 1.00 0.42 H new ATOM 0 HA3 GLY A 77 -18.132 4.498 -2.778 1.00 0.42 H new ATOM 1124 N MET A 78 -15.319 3.342 -2.532 1.00 0.29 N ATOM 1125 CA MET A 78 -14.099 2.920 -3.212 1.00 0.27 C ATOM 1126 C MET A 78 -13.499 1.687 -2.549 1.00 0.24 C ATOM 1127 O MET A 78 -12.998 0.793 -3.231 1.00 0.28 O ATOM 1128 CB MET A 78 -13.063 4.050 -3.236 1.00 0.29 C ATOM 1129 CG MET A 78 -13.502 5.269 -4.037 1.00 0.35 C ATOM 1130 SD MET A 78 -13.848 4.872 -5.761 1.00 0.58 S ATOM 1131 CE MET A 78 -14.304 6.488 -6.382 1.00 1.51 C ATOM 0 H MET A 78 -15.165 3.810 -1.639 1.00 0.29 H new ATOM 0 HA MET A 78 -14.369 2.669 -4.238 1.00 0.27 H new ATOM 0 HB2 MET A 78 -12.850 4.357 -2.212 1.00 0.29 H new ATOM 0 HB3 MET A 78 -12.132 3.668 -3.654 1.00 0.29 H new ATOM 0 HG2 MET A 78 -14.394 5.698 -3.580 1.00 0.35 H new ATOM 0 HG3 MET A 78 -12.723 6.030 -3.992 1.00 0.35 H new ATOM 0 HE1 MET A 78 -14.549 6.415 -7.442 1.00 1.51 H new ATOM 0 HE2 MET A 78 -15.171 6.857 -5.834 1.00 1.51 H new ATOM 0 HE3 MET A 78 -13.470 7.177 -6.249 1.00 1.51 H new ATOM 1141 N LEU A 79 -13.540 1.642 -1.224 1.00 0.24 N ATOM 1142 CA LEU A 79 -13.021 0.500 -0.494 1.00 0.22 C ATOM 1143 C LEU A 79 -14.154 -0.183 0.266 1.00 0.25 C ATOM 1144 O LEU A 79 -15.020 0.486 0.834 1.00 0.32 O ATOM 1145 CB LEU A 79 -11.936 0.976 0.480 1.00 0.24 C ATOM 1146 CG LEU A 79 -11.018 -0.108 1.048 1.00 0.22 C ATOM 1147 CD1 LEU A 79 -10.185 -0.748 -0.047 1.00 0.21 C ATOM 1148 CD2 LEU A 79 -10.114 0.485 2.111 1.00 0.27 C ATOM 0 H LEU A 79 -13.926 2.382 -0.637 1.00 0.24 H new ATOM 0 HA LEU A 79 -12.587 -0.218 -1.190 1.00 0.22 H new ATOM 0 HB2 LEU A 79 -11.319 1.716 -0.029 1.00 0.24 H new ATOM 0 HB3 LEU A 79 -12.422 1.485 1.313 1.00 0.24 H new ATOM 0 HG LEU A 79 -11.641 -0.882 1.496 1.00 0.22 H new ATOM 0 HD11 LEU A 79 -9.542 -1.515 0.386 1.00 0.21 H new ATOM 0 HD12 LEU A 79 -10.844 -1.202 -0.787 1.00 0.21 H new ATOM 0 HD13 LEU A 79 -9.570 0.013 -0.528 1.00 0.21 H new ATOM 0 HD21 LEU A 79 -9.463 -0.293 2.511 1.00 0.27 H new ATOM 0 HD22 LEU A 79 -9.506 1.276 1.672 1.00 0.27 H new ATOM 0 HD23 LEU A 79 -10.722 0.899 2.916 1.00 0.27 H new ATOM 1160 N PHE A 80 -14.140 -1.506 0.284 1.00 0.24 N ATOM 1161 CA PHE A 80 -15.170 -2.281 0.961 1.00 0.31 C ATOM 1162 C PHE A 80 -14.575 -3.581 1.482 1.00 0.31 C ATOM 1163 O PHE A 80 -13.468 -3.954 1.106 1.00 0.26 O ATOM 1164 CB PHE A 80 -16.345 -2.565 0.008 1.00 0.37 C ATOM 1165 CG PHE A 80 -15.959 -3.257 -1.276 1.00 0.37 C ATOM 1166 CD1 PHE A 80 -15.706 -2.523 -2.427 1.00 0.36 C ATOM 1167 CD2 PHE A 80 -15.854 -4.640 -1.335 1.00 0.42 C ATOM 1168 CE1 PHE A 80 -15.360 -3.156 -3.604 1.00 0.40 C ATOM 1169 CE2 PHE A 80 -15.507 -5.273 -2.512 1.00 0.46 C ATOM 1170 CZ PHE A 80 -15.260 -4.530 -3.648 1.00 0.45 C ATOM 0 H PHE A 80 -13.420 -2.071 -0.167 1.00 0.24 H new ATOM 0 HA PHE A 80 -15.551 -1.705 1.804 1.00 0.31 H new ATOM 0 HB2 PHE A 80 -17.079 -3.179 0.530 1.00 0.37 H new ATOM 0 HB3 PHE A 80 -16.834 -1.622 -0.236 1.00 0.37 H new ATOM 0 HD1 PHE A 80 -15.781 -1.446 -2.401 1.00 0.36 H new ATOM 0 HD2 PHE A 80 -16.046 -5.228 -0.450 1.00 0.42 H new ATOM 0 HE1 PHE A 80 -15.167 -2.573 -4.493 1.00 0.40 H new ATOM 0 HE2 PHE A 80 -15.429 -6.350 -2.543 1.00 0.46 H new ATOM 0 HZ PHE A 80 -14.989 -5.024 -4.569 1.00 0.45 H new ATOM 1180 N ILE A 81 -15.298 -4.261 2.354 1.00 0.38 N ATOM 1181 CA ILE A 81 -14.822 -5.521 2.899 1.00 0.38 C ATOM 1182 C ILE A 81 -15.189 -6.674 1.977 1.00 0.42 C ATOM 1183 O ILE A 81 -16.353 -6.841 1.603 1.00 0.47 O ATOM 1184 CB ILE A 81 -15.387 -5.789 4.309 1.00 0.45 C ATOM 1185 CG1 ILE A 81 -14.887 -4.737 5.300 1.00 0.46 C ATOM 1186 CG2 ILE A 81 -15.005 -7.183 4.783 1.00 0.48 C ATOM 1187 CD1 ILE A 81 -13.394 -4.776 5.535 1.00 0.44 C ATOM 0 H ILE A 81 -16.211 -3.965 2.699 1.00 0.38 H new ATOM 0 HA ILE A 81 -13.737 -5.446 2.977 1.00 0.38 H new ATOM 0 HB ILE A 81 -16.474 -5.726 4.257 1.00 0.45 H new ATOM 0 HG12 ILE A 81 -15.161 -3.748 4.934 1.00 0.46 H new ATOM 0 HG13 ILE A 81 -15.398 -4.877 6.252 1.00 0.46 H new ATOM 0 HG21 ILE A 81 -15.413 -7.353 5.779 1.00 0.48 H new ATOM 0 HG22 ILE A 81 -15.409 -7.925 4.094 1.00 0.48 H new ATOM 0 HG23 ILE A 81 -13.919 -7.271 4.815 1.00 0.48 H new ATOM 0 HD11 ILE A 81 -13.118 -4.000 6.249 1.00 0.44 H new ATOM 0 HD12 ILE A 81 -13.114 -5.752 5.932 1.00 0.44 H new ATOM 0 HD13 ILE A 81 -12.873 -4.604 4.593 1.00 0.44 H new ATOM 1199 N SER A 82 -14.186 -7.449 1.606 1.00 0.41 N ATOM 1200 CA SER A 82 -14.384 -8.623 0.781 1.00 0.47 C ATOM 1201 C SER A 82 -15.148 -9.681 1.559 1.00 0.54 C ATOM 1202 O SER A 82 -14.753 -10.058 2.658 1.00 0.61 O ATOM 1203 CB SER A 82 -13.027 -9.174 0.328 1.00 0.57 C ATOM 1204 OG SER A 82 -13.158 -10.439 -0.298 1.00 0.79 O ATOM 0 H SER A 82 -13.215 -7.282 1.868 1.00 0.41 H new ATOM 0 HA SER A 82 -14.965 -8.348 -0.099 1.00 0.47 H new ATOM 0 HB2 SER A 82 -12.562 -8.472 -0.364 1.00 0.57 H new ATOM 0 HB3 SER A 82 -12.364 -9.261 1.189 1.00 0.57 H new ATOM 0 HG SER A 82 -12.307 -10.687 -0.715 1.00 0.79 H new ATOM 1210 N LYS A 83 -16.251 -10.148 0.999 1.00 0.65 N ATOM 1211 CA LYS A 83 -17.026 -11.207 1.625 1.00 0.80 C ATOM 1212 C LYS A 83 -16.295 -12.537 1.501 1.00 0.81 C ATOM 1213 O LYS A 83 -16.594 -13.495 2.212 1.00 0.91 O ATOM 1214 CB LYS A 83 -18.411 -11.306 0.991 1.00 0.98 C ATOM 1215 CG LYS A 83 -19.270 -10.071 1.210 1.00 1.06 C ATOM 1216 CD LYS A 83 -20.610 -10.198 0.505 1.00 1.34 C ATOM 1217 CE LYS A 83 -21.467 -8.957 0.693 1.00 2.08 C ATOM 1218 NZ LYS A 83 -22.741 -9.046 -0.065 1.00 2.62 N ATOM 0 H LYS A 83 -16.630 -9.812 0.114 1.00 0.65 H new ATOM 0 HA LYS A 83 -17.146 -10.968 2.682 1.00 0.80 H new ATOM 0 HB2 LYS A 83 -18.300 -11.476 -0.080 1.00 0.98 H new ATOM 0 HB3 LYS A 83 -18.927 -12.175 1.400 1.00 0.98 H new ATOM 0 HG2 LYS A 83 -19.431 -9.922 2.278 1.00 1.06 H new ATOM 0 HG3 LYS A 83 -18.745 -9.190 0.841 1.00 1.06 H new ATOM 0 HD2 LYS A 83 -20.446 -10.369 -0.559 1.00 1.34 H new ATOM 0 HD3 LYS A 83 -21.142 -11.068 0.889 1.00 1.34 H new ATOM 0 HE2 LYS A 83 -21.683 -8.822 1.753 1.00 2.08 H new ATOM 0 HE3 LYS A 83 -20.911 -8.078 0.367 1.00 2.08 H new ATOM 0 HZ1 LYS A 83 -23.298 -8.181 0.089 1.00 2.62 H new ATOM 0 HZ2 LYS A 83 -22.535 -9.150 -1.079 1.00 2.62 H new ATOM 0 HZ3 LYS A 83 -23.284 -9.870 0.264 1.00 2.62 H new ATOM 1232 N LEU A 84 -15.340 -12.583 0.584 1.00 0.76 N ATOM 1233 CA LEU A 84 -14.558 -13.782 0.347 1.00 0.81 C ATOM 1234 C LEU A 84 -13.359 -13.862 1.291 1.00 0.76 C ATOM 1235 O LEU A 84 -13.196 -14.843 2.014 1.00 0.81 O ATOM 1236 CB LEU A 84 -14.091 -13.818 -1.106 1.00 0.90 C ATOM 1237 CG LEU A 84 -15.212 -13.888 -2.150 1.00 1.05 C ATOM 1238 CD1 LEU A 84 -14.643 -13.794 -3.555 1.00 1.34 C ATOM 1239 CD2 LEU A 84 -16.018 -15.172 -1.990 1.00 1.25 C ATOM 0 H LEU A 84 -15.088 -11.794 -0.012 1.00 0.76 H new ATOM 0 HA LEU A 84 -15.193 -14.646 0.543 1.00 0.81 H new ATOM 0 HB2 LEU A 84 -13.490 -12.929 -1.300 1.00 0.90 H new ATOM 0 HB3 LEU A 84 -13.437 -14.680 -1.240 1.00 0.90 H new ATOM 0 HG LEU A 84 -15.878 -13.040 -1.989 1.00 1.05 H new ATOM 0 HD11 LEU A 84 -15.455 -13.846 -4.281 1.00 1.34 H new ATOM 0 HD12 LEU A 84 -14.113 -12.849 -3.670 1.00 1.34 H new ATOM 0 HD13 LEU A 84 -13.952 -14.620 -3.724 1.00 1.34 H new ATOM 0 HD21 LEU A 84 -16.808 -15.202 -2.740 1.00 1.25 H new ATOM 0 HD22 LEU A 84 -15.361 -16.032 -2.120 1.00 1.25 H new ATOM 0 HD23 LEU A 84 -16.462 -15.202 -0.995 1.00 1.25 H new ATOM 1251 N ASP A 85 -12.531 -12.820 1.293 1.00 0.72 N ATOM 1252 CA ASP A 85 -11.289 -12.836 2.075 1.00 0.75 C ATOM 1253 C ASP A 85 -11.418 -12.080 3.389 1.00 0.66 C ATOM 1254 O ASP A 85 -10.626 -12.286 4.307 1.00 0.70 O ATOM 1255 CB ASP A 85 -10.117 -12.249 1.283 1.00 0.85 C ATOM 1256 CG ASP A 85 -9.442 -13.263 0.388 1.00 1.04 C ATOM 1257 OD1 ASP A 85 -8.616 -14.050 0.896 1.00 1.47 O ATOM 1258 OD2 ASP A 85 -9.707 -13.262 -0.829 1.00 1.42 O ATOM 0 H ASP A 85 -12.692 -11.960 0.769 1.00 0.72 H new ATOM 0 HA ASP A 85 -11.094 -13.886 2.294 1.00 0.75 H new ATOM 0 HB2 ASP A 85 -10.476 -11.418 0.675 1.00 0.85 H new ATOM 0 HB3 ASP A 85 -9.384 -11.841 1.979 1.00 0.85 H new ATOM 1263 N GLY A 86 -12.400 -11.197 3.474 1.00 0.59 N ATOM 1264 CA GLY A 86 -12.543 -10.355 4.650 1.00 0.56 C ATOM 1265 C GLY A 86 -11.616 -9.158 4.610 1.00 0.48 C ATOM 1266 O GLY A 86 -11.623 -8.318 5.513 1.00 0.50 O ATOM 0 H GLY A 86 -13.103 -11.046 2.751 1.00 0.59 H new ATOM 0 HA2 GLY A 86 -13.575 -10.012 4.726 1.00 0.56 H new ATOM 0 HA3 GLY A 86 -12.336 -10.943 5.544 1.00 0.56 H new ATOM 1270 N ARG A 87 -10.824 -9.081 3.552 1.00 0.43 N ATOM 1271 CA ARG A 87 -9.869 -7.999 3.374 1.00 0.39 C ATOM 1272 C ARG A 87 -10.565 -6.733 2.908 1.00 0.33 C ATOM 1273 O ARG A 87 -11.617 -6.789 2.270 1.00 0.36 O ATOM 1274 CB ARG A 87 -8.819 -8.382 2.331 1.00 0.46 C ATOM 1275 CG ARG A 87 -7.855 -9.469 2.771 1.00 0.58 C ATOM 1276 CD ARG A 87 -6.778 -9.688 1.721 1.00 0.96 C ATOM 1277 NE ARG A 87 -5.889 -10.800 2.048 1.00 1.25 N ATOM 1278 CZ ARG A 87 -4.685 -10.981 1.501 1.00 1.81 C ATOM 1279 NH1 ARG A 87 -4.189 -10.082 0.659 1.00 2.25 N ATOM 1280 NH2 ARG A 87 -3.965 -12.053 1.817 1.00 2.10 N ATOM 0 H ARG A 87 -10.825 -9.765 2.795 1.00 0.43 H new ATOM 0 HA ARG A 87 -9.393 -7.820 4.338 1.00 0.39 H new ATOM 0 HB2 ARG A 87 -9.329 -8.712 1.426 1.00 0.46 H new ATOM 0 HB3 ARG A 87 -8.247 -7.492 2.068 1.00 0.46 H new ATOM 0 HG2 ARG A 87 -7.395 -9.192 3.719 1.00 0.58 H new ATOM 0 HG3 ARG A 87 -8.399 -10.398 2.940 1.00 0.58 H new ATOM 0 HD2 ARG A 87 -7.250 -9.877 0.757 1.00 0.96 H new ATOM 0 HD3 ARG A 87 -6.189 -8.777 1.615 1.00 0.96 H new ATOM 0 HE ARG A 87 -6.208 -11.481 2.737 1.00 1.25 H new ATOM 0 HH11 ARG A 87 -4.729 -9.248 0.427 1.00 2.25 H new ATOM 0 HH12 ARG A 87 -3.268 -10.225 0.244 1.00 2.25 H new ATOM 0 HH21 ARG A 87 -4.333 -12.738 2.478 1.00 2.10 H new ATOM 0 HH22 ARG A 87 -3.045 -12.191 1.399 1.00 2.10 H new ATOM 1294 N LEU A 88 -9.975 -5.597 3.240 1.00 0.28 N ATOM 1295 CA LEU A 88 -10.387 -4.331 2.664 1.00 0.26 C ATOM 1296 C LEU A 88 -9.989 -4.312 1.196 1.00 0.24 C ATOM 1297 O LEU A 88 -8.804 -4.282 0.870 1.00 0.28 O ATOM 1298 CB LEU A 88 -9.721 -3.168 3.399 1.00 0.27 C ATOM 1299 CG LEU A 88 -10.194 -2.933 4.830 1.00 0.35 C ATOM 1300 CD1 LEU A 88 -9.076 -2.326 5.661 1.00 0.44 C ATOM 1301 CD2 LEU A 88 -11.405 -2.012 4.838 1.00 0.44 C ATOM 0 H LEU A 88 -9.207 -5.527 3.908 1.00 0.28 H new ATOM 0 HA LEU A 88 -11.467 -4.222 2.760 1.00 0.26 H new ATOM 0 HB2 LEU A 88 -8.645 -3.341 3.415 1.00 0.27 H new ATOM 0 HB3 LEU A 88 -9.889 -2.256 2.826 1.00 0.27 H new ATOM 0 HG LEU A 88 -10.476 -3.892 5.265 1.00 0.35 H new ATOM 0 HD11 LEU A 88 -9.427 -2.163 6.680 1.00 0.44 H new ATOM 0 HD12 LEU A 88 -8.223 -3.005 5.675 1.00 0.44 H new ATOM 0 HD13 LEU A 88 -8.774 -1.374 5.225 1.00 0.44 H new ATOM 0 HD21 LEU A 88 -11.733 -1.852 5.865 1.00 0.44 H new ATOM 0 HD22 LEU A 88 -11.138 -1.055 4.389 1.00 0.44 H new ATOM 0 HD23 LEU A 88 -12.213 -2.468 4.266 1.00 0.44 H new ATOM 1313 N SER A 89 -10.969 -4.353 0.319 1.00 0.22 N ATOM 1314 CA SER A 89 -10.711 -4.485 -1.102 1.00 0.23 C ATOM 1315 C SER A 89 -11.277 -3.292 -1.865 1.00 0.21 C ATOM 1316 O SER A 89 -12.394 -2.844 -1.598 1.00 0.22 O ATOM 1317 CB SER A 89 -11.315 -5.793 -1.617 1.00 0.28 C ATOM 1318 OG SER A 89 -10.941 -6.045 -2.960 1.00 0.55 O ATOM 0 H SER A 89 -11.957 -4.297 0.565 1.00 0.22 H new ATOM 0 HA SER A 89 -9.633 -4.506 -1.265 1.00 0.23 H new ATOM 0 HB2 SER A 89 -10.988 -6.619 -0.986 1.00 0.28 H new ATOM 0 HB3 SER A 89 -12.402 -5.747 -1.543 1.00 0.28 H new ATOM 0 HG SER A 89 -10.187 -6.671 -2.978 1.00 0.55 H new ATOM 1324 N CYS A 90 -10.485 -2.760 -2.785 1.00 0.22 N ATOM 1325 CA CYS A 90 -10.893 -1.599 -3.564 1.00 0.24 C ATOM 1326 C CYS A 90 -11.729 -2.032 -4.766 1.00 0.27 C ATOM 1327 O CYS A 90 -11.665 -3.181 -5.203 1.00 0.31 O ATOM 1328 CB CYS A 90 -9.665 -0.807 -4.033 1.00 0.25 C ATOM 1329 SG CYS A 90 -8.682 -1.637 -5.306 1.00 0.28 S ATOM 0 H CYS A 90 -9.555 -3.114 -3.011 1.00 0.22 H new ATOM 0 HA CYS A 90 -11.500 -0.955 -2.928 1.00 0.24 H new ATOM 0 HB2 CYS A 90 -9.995 0.158 -4.418 1.00 0.25 H new ATOM 0 HB3 CYS A 90 -9.027 -0.606 -3.172 1.00 0.25 H new ATOM 1334 N THR A 91 -12.497 -1.088 -5.303 1.00 0.30 N ATOM 1335 CA THR A 91 -13.406 -1.351 -6.412 1.00 0.36 C ATOM 1336 C THR A 91 -12.669 -1.627 -7.719 1.00 0.43 C ATOM 1337 O THR A 91 -13.292 -1.886 -8.750 1.00 0.54 O ATOM 1338 CB THR A 91 -14.363 -0.165 -6.613 1.00 0.39 C ATOM 1339 OG1 THR A 91 -13.629 1.067 -6.562 1.00 0.43 O ATOM 1340 CG2 THR A 91 -15.445 -0.161 -5.549 1.00 0.38 C ATOM 0 H THR A 91 -12.506 -0.120 -4.981 1.00 0.30 H new ATOM 0 HA THR A 91 -13.968 -2.247 -6.149 1.00 0.36 H new ATOM 0 HB THR A 91 -14.837 -0.266 -7.589 1.00 0.39 H new ATOM 0 HG1 THR A 91 -14.243 1.819 -6.692 1.00 0.43 H new ATOM 0 HG21 THR A 91 -16.111 0.687 -5.710 1.00 0.38 H new ATOM 0 HG22 THR A 91 -16.016 -1.087 -5.607 1.00 0.38 H new ATOM 0 HG23 THR A 91 -14.986 -0.079 -4.564 1.00 0.38 H new ATOM 1348 N GLU A 92 -11.346 -1.576 -7.673 1.00 0.43 N ATOM 1349 CA GLU A 92 -10.528 -1.856 -8.841 1.00 0.52 C ATOM 1350 C GLU A 92 -10.356 -3.363 -9.017 1.00 0.51 C ATOM 1351 O GLU A 92 -9.848 -3.828 -10.035 1.00 0.63 O ATOM 1352 CB GLU A 92 -9.162 -1.178 -8.706 1.00 0.56 C ATOM 1353 CG GLU A 92 -9.243 0.330 -8.511 1.00 0.66 C ATOM 1354 CD GLU A 92 -9.761 1.059 -9.735 1.00 1.38 C ATOM 1355 OE1 GLU A 92 -10.989 1.069 -9.952 1.00 2.13 O ATOM 1356 OE2 GLU A 92 -8.942 1.640 -10.479 1.00 1.54 O ATOM 0 H GLU A 92 -10.815 -1.342 -6.834 1.00 0.43 H new ATOM 0 HA GLU A 92 -11.030 -1.457 -9.723 1.00 0.52 H new ATOM 0 HB2 GLU A 92 -8.631 -1.617 -7.861 1.00 0.56 H new ATOM 0 HB3 GLU A 92 -8.572 -1.389 -9.598 1.00 0.56 H new ATOM 0 HG2 GLU A 92 -9.893 0.547 -7.664 1.00 0.66 H new ATOM 0 HG3 GLU A 92 -8.254 0.712 -8.259 1.00 0.66 H new ATOM 1363 N HIS A 93 -10.790 -4.122 -8.017 1.00 0.49 N ATOM 1364 CA HIS A 93 -10.705 -5.574 -8.069 1.00 0.53 C ATOM 1365 C HIS A 93 -12.092 -6.159 -8.280 1.00 0.67 C ATOM 1366 O HIS A 93 -12.932 -6.107 -7.381 1.00 0.85 O ATOM 1367 CB HIS A 93 -10.125 -6.145 -6.770 1.00 0.45 C ATOM 1368 CG HIS A 93 -8.837 -5.524 -6.326 1.00 0.37 C ATOM 1369 ND1 HIS A 93 -7.961 -4.864 -7.157 1.00 0.39 N ATOM 1370 CD2 HIS A 93 -8.295 -5.464 -5.089 1.00 0.33 C ATOM 1371 CE1 HIS A 93 -6.940 -4.424 -6.411 1.00 0.36 C ATOM 1372 NE2 HIS A 93 -7.095 -4.765 -5.141 1.00 0.32 N ATOM 0 H HIS A 93 -11.204 -3.754 -7.161 1.00 0.49 H new ATOM 0 HA HIS A 93 -10.047 -5.841 -8.896 1.00 0.53 H new ATOM 0 HB2 HIS A 93 -10.862 -6.024 -5.976 1.00 0.45 H new ATOM 0 HB3 HIS A 93 -9.969 -7.216 -6.899 1.00 0.45 H new ATOM 0 HD2 HIS A 93 -8.728 -5.893 -4.198 1.00 0.33 H new ATOM 0 HE1 HIS A 93 -6.100 -3.864 -6.795 1.00 0.36 H new ATOM 0 HE2 HIS A 93 -6.466 -4.558 -4.365 1.00 0.32 H new ATOM 1380 N ASP A 94 -12.345 -6.691 -9.460 1.00 0.83 N ATOM 1381 CA ASP A 94 -13.619 -7.334 -9.735 1.00 1.02 C ATOM 1382 C ASP A 94 -13.461 -8.843 -9.665 1.00 1.33 C ATOM 1383 O ASP A 94 -13.105 -9.454 -10.686 1.00 1.92 O ATOM 1384 CB ASP A 94 -14.171 -6.914 -11.102 1.00 1.54 C ATOM 1385 CG ASP A 94 -14.613 -5.465 -11.135 1.00 2.05 C ATOM 1386 OD1 ASP A 94 -15.648 -5.137 -10.510 1.00 2.40 O ATOM 1387 OD2 ASP A 94 -13.938 -4.642 -11.789 1.00 2.65 O ATOM 1388 OXT ASP A 94 -13.665 -9.413 -8.569 1.00 1.91 O ATOM 0 H ASP A 94 -11.690 -6.692 -10.242 1.00 0.83 H new ATOM 0 HA ASP A 94 -14.335 -7.014 -8.978 1.00 1.02 H new ATOM 0 HB2 ASP A 94 -13.407 -7.074 -11.862 1.00 1.54 H new ATOM 0 HB3 ASP A 94 -15.016 -7.553 -11.360 1.00 1.54 H new TER 1393 ASP A 94 HETATM 1394 ZN ZN A 101 7.170 -4.344 -7.023 1.00 0.35 ZN HETATM 1395 ZN ZN A 102 3.917 2.440 5.203 1.00 0.29 ZN HETATM 1396 ZN ZN A 103 -8.610 11.209 -1.065 1.00 0.26 ZN HETATM 1397 ZN ZN A 104 -7.057 -2.937 -4.338 1.00 0.27 ZN