USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 438 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: C 35 HIS HD1 : C 35 HIS ND1 : C 101 ZNZN :(H bumps) USER MOD Set 1.1: C 28 THR OG1 : rot -77:sc= 0.892 USER MOD Set 1.2: C 29 HIS : no HD1:sc= -0.0923 X(o=0.8,f=0.57) USER MOD Set 2.1: C 1 GLY N :NH3+ 177:sc= 1.21 (180deg=0) USER MOD Set 2.2: C 7 GLN : amide:sc= 0.892 K(o=2.1,f=-6.3) USER MOD Single : C 3 MET CE :methyl -139:sc= -0.0543 (180deg=-0.411) USER MOD Single : C 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 8 ASN : amide:sc= -0.004 K(o=-0.004,f=-1.2) USER MOD Single : C 22 THR OG1 : rot -68:sc= 1.15 USER MOD Single : C 39 HIS : no HD1:sc= -0.0209 X(o=-0.021,f=0) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot 5:sc= 0.253 USER MOD Single : C 61 THR OG1 : rot 180:sc= 0.00931 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 20.165 2.386 2.816 1.00 20.38 N ATOM 2 CA GLY C 1 20.164 1.481 1.644 1.00 19.89 C ATOM 3 C GLY C 1 21.560 1.260 1.106 1.00 19.10 C ATOM 4 O GLY C 1 22.526 1.777 1.666 1.00 18.87 O ATOM 0 H1 GLY C 1 19.187 2.554 3.126 1.00 20.38 H new ATOM 0 H2 GLY C 1 20.703 1.949 3.591 1.00 20.38 H new ATOM 0 H3 GLY C 1 20.606 3.291 2.555 1.00 20.38 H new ATOM 0 HA2 GLY C 1 19.726 0.523 1.925 1.00 19.89 H new ATOM 0 HA3 GLY C 1 19.534 1.902 0.860 1.00 19.89 H new ATOM 10 N ALA C 2 21.661 0.480 0.028 1.00 18.81 N ATOM 11 CA ALA C 2 22.941 0.189 -0.623 1.00 18.18 C ATOM 12 C ALA C 2 23.872 -0.594 0.300 1.00 17.47 C ATOM 13 O ALA C 2 25.092 -0.602 0.114 1.00 17.29 O ATOM 14 CB ALA C 2 23.609 1.470 -1.101 1.00 18.51 C ATOM 0 H ALA C 2 20.860 0.033 -0.418 1.00 18.81 H new ATOM 0 HA ALA C 2 22.734 -0.435 -1.492 1.00 18.18 H new ATOM 0 HB1 ALA C 2 24.557 1.229 -1.581 1.00 18.51 H new ATOM 0 HB2 ALA C 2 22.959 1.975 -1.816 1.00 18.51 H new ATOM 0 HB3 ALA C 2 23.790 2.126 -0.249 1.00 18.51 H new ATOM 20 N MET C 3 23.293 -1.258 1.287 1.00 17.21 N ATOM 21 CA MET C 3 24.062 -2.045 2.235 1.00 16.67 C ATOM 22 C MET C 3 23.482 -3.450 2.331 1.00 16.02 C ATOM 23 O MET C 3 22.654 -3.738 3.199 1.00 15.80 O ATOM 24 CB MET C 3 24.064 -1.375 3.612 1.00 16.93 C ATOM 25 CG MET C 3 24.890 -2.115 4.653 1.00 17.23 C ATOM 26 SD MET C 3 24.745 -1.396 6.301 1.00 17.56 S ATOM 27 CE MET C 3 25.401 0.249 6.021 1.00 18.06 C ATOM 0 H MET C 3 22.287 -1.267 1.452 1.00 17.21 H new ATOM 0 HA MET C 3 25.092 -2.109 1.884 1.00 16.67 H new ATOM 0 HB2 MET C 3 24.448 -0.360 3.511 1.00 16.93 H new ATOM 0 HB3 MET C 3 23.037 -1.293 3.968 1.00 16.93 H new ATOM 0 HG2 MET C 3 24.573 -3.157 4.687 1.00 17.23 H new ATOM 0 HG3 MET C 3 25.937 -2.110 4.350 1.00 17.23 H new ATOM 0 HE1 MET C 3 26.033 0.536 6.861 1.00 18.06 H new ATOM 0 HE2 MET C 3 25.991 0.254 5.104 1.00 18.06 H new ATOM 0 HE3 MET C 3 24.578 0.958 5.927 1.00 18.06 H new ATOM 37 N GLU C 4 23.907 -4.311 1.421 1.00 15.89 N ATOM 38 CA GLU C 4 23.431 -5.684 1.388 1.00 15.45 C ATOM 39 C GLU C 4 23.966 -6.455 2.590 1.00 14.85 C ATOM 40 O GLU C 4 25.178 -6.500 2.821 1.00 14.73 O ATOM 41 CB GLU C 4 23.865 -6.360 0.084 1.00 15.88 C ATOM 42 CG GLU C 4 23.226 -7.720 -0.143 1.00 16.30 C ATOM 43 CD GLU C 4 21.720 -7.638 -0.266 1.00 16.61 C ATOM 44 OE1 GLU C 4 21.035 -7.574 0.776 1.00 16.83 O ATOM 45 OE2 GLU C 4 21.211 -7.636 -1.406 1.00 16.78 O ATOM 0 H GLU C 4 24.583 -4.082 0.693 1.00 15.89 H new ATOM 0 HA GLU C 4 22.342 -5.681 1.434 1.00 15.45 H new ATOM 0 HB2 GLU C 4 23.616 -5.708 -0.753 1.00 15.88 H new ATOM 0 HB3 GLU C 4 24.949 -6.474 0.088 1.00 15.88 H new ATOM 0 HG2 GLU C 4 23.638 -8.165 -1.049 1.00 16.30 H new ATOM 0 HG3 GLU C 4 23.485 -8.382 0.683 1.00 16.30 H new ATOM 52 N GLY C 5 23.062 -7.038 3.361 1.00 14.66 N ATOM 53 CA GLY C 5 23.460 -7.785 4.534 1.00 14.26 C ATOM 54 C GLY C 5 22.762 -7.297 5.781 1.00 13.87 C ATOM 55 O GLY C 5 21.970 -8.023 6.383 1.00 13.77 O ATOM 0 H GLY C 5 22.056 -7.007 3.194 1.00 14.66 H new ATOM 0 HA2 GLY C 5 23.237 -8.841 4.384 1.00 14.26 H new ATOM 0 HA3 GLY C 5 24.539 -7.703 4.667 1.00 14.26 H new ATOM 59 N GLN C 6 23.052 -6.065 6.172 1.00 13.82 N ATOM 60 CA GLN C 6 22.417 -5.473 7.340 1.00 13.64 C ATOM 61 C GLN C 6 21.095 -4.829 6.946 1.00 12.68 C ATOM 62 O GLN C 6 20.052 -5.107 7.541 1.00 12.45 O ATOM 63 CB GLN C 6 23.337 -4.434 7.985 1.00 14.30 C ATOM 64 CG GLN C 6 22.780 -3.842 9.272 1.00 14.92 C ATOM 65 CD GLN C 6 23.703 -2.808 9.883 1.00 15.49 C ATOM 66 OE1 GLN C 6 24.578 -3.136 10.686 1.00 15.79 O ATOM 67 NE2 GLN C 6 23.510 -1.550 9.517 1.00 15.80 N ATOM 0 H GLN C 6 23.721 -5.457 5.699 1.00 13.82 H new ATOM 0 HA GLN C 6 22.225 -6.262 8.067 1.00 13.64 H new ATOM 0 HB2 GLN C 6 24.302 -4.896 8.195 1.00 14.30 H new ATOM 0 HB3 GLN C 6 23.517 -3.629 7.273 1.00 14.30 H new ATOM 0 HG2 GLN C 6 21.812 -3.385 9.068 1.00 14.92 H new ATOM 0 HG3 GLN C 6 22.609 -4.642 9.992 1.00 14.92 H new ATOM 0 HE21 GLN C 6 22.774 -1.320 8.849 1.00 15.80 H new ATOM 0 HE22 GLN C 6 24.097 -0.811 9.903 1.00 15.80 H new ATOM 76 N GLN C 7 21.141 -3.977 5.933 1.00 12.28 N ATOM 77 CA GLN C 7 19.947 -3.302 5.456 1.00 11.51 C ATOM 78 C GLN C 7 19.323 -4.095 4.315 1.00 10.75 C ATOM 79 O GLN C 7 19.534 -3.791 3.138 1.00 10.49 O ATOM 80 CB GLN C 7 20.280 -1.882 4.992 1.00 11.80 C ATOM 81 CG GLN C 7 20.911 -1.019 6.073 1.00 12.20 C ATOM 82 CD GLN C 7 21.246 0.375 5.581 1.00 12.74 C ATOM 83 OE1 GLN C 7 21.517 0.580 4.399 1.00 12.97 O ATOM 84 NE2 GLN C 7 21.235 1.344 6.482 1.00 13.13 N ATOM 0 H GLN C 7 21.993 -3.738 5.426 1.00 12.28 H new ATOM 0 HA GLN C 7 19.233 -3.237 6.277 1.00 11.51 H new ATOM 0 HB2 GLN C 7 20.959 -1.937 4.141 1.00 11.80 H new ATOM 0 HB3 GLN C 7 19.367 -1.400 4.641 1.00 11.80 H new ATOM 0 HG2 GLN C 7 20.229 -0.948 6.920 1.00 12.20 H new ATOM 0 HG3 GLN C 7 21.819 -1.501 6.434 1.00 12.20 H new ATOM 0 HE21 GLN C 7 21.005 1.135 7.453 1.00 13.13 H new ATOM 0 HE22 GLN C 7 21.456 2.300 6.205 1.00 13.13 H new ATOM 93 N ASN C 8 18.556 -5.114 4.669 1.00 10.61 N ATOM 94 CA ASN C 8 17.922 -5.980 3.681 1.00 10.12 C ATOM 95 C ASN C 8 16.614 -5.378 3.185 1.00 9.04 C ATOM 96 O ASN C 8 15.620 -6.081 3.009 1.00 8.88 O ATOM 97 CB ASN C 8 17.667 -7.373 4.264 1.00 10.85 C ATOM 98 CG ASN C 8 18.948 -8.146 4.512 1.00 11.31 C ATOM 99 OD1 ASN C 8 19.951 -7.947 3.829 1.00 11.47 O ATOM 100 ND2 ASN C 8 18.921 -9.039 5.489 1.00 11.74 N ATOM 0 H ASN C 8 18.355 -5.364 5.637 1.00 10.61 H new ATOM 0 HA ASN C 8 18.604 -6.072 2.836 1.00 10.12 H new ATOM 0 HB2 ASN C 8 17.119 -7.276 5.201 1.00 10.85 H new ATOM 0 HB3 ASN C 8 17.033 -7.938 3.581 1.00 10.85 H new ATOM 0 HD21 ASN C 8 19.752 -9.592 5.698 1.00 11.74 H new ATOM 0 HD22 ASN C 8 18.069 -9.174 6.033 1.00 11.74 H new ATOM 107 N LEU C 9 16.626 -4.072 2.955 1.00 8.49 N ATOM 108 CA LEU C 9 15.451 -3.368 2.473 1.00 7.55 C ATOM 109 C LEU C 9 15.211 -3.692 1.007 1.00 6.52 C ATOM 110 O LEU C 9 16.009 -3.329 0.141 1.00 6.53 O ATOM 111 CB LEU C 9 15.621 -1.858 2.663 1.00 7.88 C ATOM 112 CG LEU C 9 14.424 -0.999 2.237 1.00 8.24 C ATOM 113 CD1 LEU C 9 13.188 -1.353 3.051 1.00 8.67 C ATOM 114 CD2 LEU C 9 14.753 0.478 2.383 1.00 8.72 C ATOM 0 H LEU C 9 17.443 -3.478 3.096 1.00 8.49 H new ATOM 0 HA LEU C 9 14.586 -3.695 3.050 1.00 7.55 H new ATOM 0 HB2 LEU C 9 15.829 -1.663 3.715 1.00 7.88 H new ATOM 0 HB3 LEU C 9 16.496 -1.535 2.100 1.00 7.88 H new ATOM 0 HG LEU C 9 14.211 -1.205 1.188 1.00 8.24 H new ATOM 0 HD11 LEU C 9 12.352 -0.731 2.732 1.00 8.67 H new ATOM 0 HD12 LEU C 9 12.939 -2.403 2.897 1.00 8.67 H new ATOM 0 HD13 LEU C 9 13.387 -1.179 4.108 1.00 8.67 H new ATOM 0 HD21 LEU C 9 13.893 1.074 2.077 1.00 8.72 H new ATOM 0 HD22 LEU C 9 14.994 0.696 3.424 1.00 8.72 H new ATOM 0 HD23 LEU C 9 15.608 0.724 1.754 1.00 8.72 H new ATOM 126 N ALA C 10 14.124 -4.396 0.743 1.00 5.93 N ATOM 127 CA ALA C 10 13.771 -4.773 -0.613 1.00 5.15 C ATOM 128 C ALA C 10 13.169 -3.588 -1.360 1.00 4.09 C ATOM 129 O ALA C 10 12.201 -2.982 -0.898 1.00 3.79 O ATOM 130 CB ALA C 10 12.799 -5.942 -0.595 1.00 5.31 C ATOM 0 H ALA C 10 13.468 -4.719 1.454 1.00 5.93 H new ATOM 0 HA ALA C 10 14.677 -5.080 -1.136 1.00 5.15 H new ATOM 0 HB1 ALA C 10 12.541 -6.216 -1.618 1.00 5.31 H new ATOM 0 HB2 ALA C 10 13.263 -6.793 -0.097 1.00 5.31 H new ATOM 0 HB3 ALA C 10 11.895 -5.655 -0.057 1.00 5.31 H new ATOM 136 N PRO C 11 13.738 -3.243 -2.529 1.00 4.05 N ATOM 137 CA PRO C 11 13.270 -2.114 -3.343 1.00 3.68 C ATOM 138 C PRO C 11 11.859 -2.330 -3.880 1.00 2.90 C ATOM 139 O PRO C 11 11.218 -1.399 -4.370 1.00 3.43 O ATOM 140 CB PRO C 11 14.279 -2.048 -4.493 1.00 4.66 C ATOM 141 CG PRO C 11 14.882 -3.409 -4.556 1.00 5.25 C ATOM 142 CD PRO C 11 14.892 -3.920 -3.144 1.00 5.02 C ATOM 0 HA PRO C 11 13.214 -1.194 -2.761 1.00 3.68 H new ATOM 0 HB2 PRO C 11 13.790 -1.789 -5.432 1.00 4.66 H new ATOM 0 HB3 PRO C 11 15.038 -1.288 -4.309 1.00 4.66 H new ATOM 0 HG2 PRO C 11 14.300 -4.064 -5.204 1.00 5.25 H new ATOM 0 HG3 PRO C 11 15.892 -3.370 -4.965 1.00 5.25 H new ATOM 0 HD2 PRO C 11 14.788 -5.004 -3.108 1.00 5.02 H new ATOM 0 HD3 PRO C 11 15.823 -3.672 -2.633 1.00 5.02 H new ATOM 150 N GLY C 12 11.389 -3.563 -3.789 1.00 2.28 N ATOM 151 CA GLY C 12 10.032 -3.872 -4.179 1.00 2.25 C ATOM 152 C GLY C 12 9.031 -3.339 -3.180 1.00 1.93 C ATOM 153 O GLY C 12 7.888 -3.042 -3.527 1.00 2.19 O ATOM 0 H GLY C 12 11.928 -4.360 -3.450 1.00 2.28 H new ATOM 0 HA2 GLY C 12 9.829 -3.445 -5.161 1.00 2.25 H new ATOM 0 HA3 GLY C 12 9.916 -4.952 -4.270 1.00 2.25 H new ATOM 157 N ALA C 13 9.468 -3.201 -1.938 1.00 1.67 N ATOM 158 CA ALA C 13 8.623 -2.660 -0.892 1.00 1.63 C ATOM 159 C ALA C 13 8.861 -1.161 -0.754 1.00 1.27 C ATOM 160 O ALA C 13 9.496 -0.700 0.193 1.00 1.33 O ATOM 161 CB ALA C 13 8.888 -3.375 0.424 1.00 2.07 C ATOM 0 H ALA C 13 10.406 -3.458 -1.632 1.00 1.67 H new ATOM 0 HA ALA C 13 7.579 -2.820 -1.160 1.00 1.63 H new ATOM 0 HB1 ALA C 13 8.246 -2.958 1.200 1.00 2.07 H new ATOM 0 HB2 ALA C 13 8.676 -4.438 0.310 1.00 2.07 H new ATOM 0 HB3 ALA C 13 9.932 -3.242 0.706 1.00 2.07 H new ATOM 167 N ARG C 14 8.344 -0.404 -1.710 1.00 1.06 N ATOM 168 CA ARG C 14 8.528 1.039 -1.725 1.00 0.77 C ATOM 169 C ARG C 14 7.277 1.727 -2.255 1.00 0.65 C ATOM 170 O ARG C 14 6.606 1.210 -3.148 1.00 0.73 O ATOM 171 CB ARG C 14 9.732 1.408 -2.598 1.00 0.75 C ATOM 172 CG ARG C 14 10.058 2.895 -2.594 1.00 1.01 C ATOM 173 CD ARG C 14 11.188 3.229 -3.554 1.00 1.12 C ATOM 174 NE ARG C 14 12.419 2.504 -3.236 1.00 1.74 N ATOM 175 CZ ARG C 14 13.644 2.955 -3.512 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.812 4.151 -4.067 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.705 2.213 -3.230 1.00 3.18 N ATOM 0 H ARG C 14 7.792 -0.766 -2.488 1.00 1.06 H new ATOM 0 HA ARG C 14 8.710 1.376 -0.704 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.604 0.853 -2.252 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.538 1.090 -3.622 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.169 3.463 -2.868 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.335 3.203 -1.586 1.00 1.01 H new ATOM 0 HD2 ARG C 14 10.880 2.989 -4.572 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.382 4.301 -3.524 1.00 1.12 H new ATOM 0 HE ARG C 14 12.335 1.598 -2.775 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.001 4.731 -4.285 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.752 4.489 -4.275 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.586 1.295 -2.801 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.641 2.560 -3.442 1.00 3.18 H new ATOM 191 N CYS C 15 6.968 2.886 -1.697 1.00 0.53 N ATOM 192 CA CYS C 15 5.839 3.681 -2.146 1.00 0.46 C ATOM 193 C CYS C 15 6.192 4.363 -3.468 1.00 0.42 C ATOM 194 O CYS C 15 6.938 5.344 -3.498 1.00 0.40 O ATOM 195 CB CYS C 15 5.499 4.706 -1.061 1.00 0.46 C ATOM 196 SG CYS C 15 4.143 5.837 -1.439 1.00 0.48 S ATOM 0 H CYS C 15 7.490 3.300 -0.924 1.00 0.53 H new ATOM 0 HA CYS C 15 4.966 3.050 -2.316 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.253 4.168 -0.145 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.392 5.296 -0.854 1.00 0.46 H new ATOM 201 N GLY C 16 5.638 3.844 -4.557 1.00 0.56 N ATOM 202 CA GLY C 16 6.029 4.282 -5.884 1.00 0.65 C ATOM 203 C GLY C 16 5.405 5.597 -6.297 1.00 0.54 C ATOM 204 O GLY C 16 5.811 6.193 -7.292 1.00 0.61 O ATOM 0 H GLY C 16 4.919 3.121 -4.544 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.114 4.377 -5.921 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.751 3.515 -6.607 1.00 0.65 H new ATOM 208 N VAL C 17 4.413 6.052 -5.547 1.00 0.52 N ATOM 209 CA VAL C 17 3.768 7.325 -5.841 1.00 0.65 C ATOM 210 C VAL C 17 4.734 8.487 -5.611 1.00 0.66 C ATOM 211 O VAL C 17 4.803 9.418 -6.414 1.00 0.86 O ATOM 212 CB VAL C 17 2.500 7.534 -4.986 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.870 8.891 -5.264 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.494 6.424 -5.241 1.00 0.94 C ATOM 0 H VAL C 17 4.038 5.563 -4.734 1.00 0.52 H new ATOM 0 HA VAL C 17 3.475 7.300 -6.891 1.00 0.65 H new ATOM 0 HB VAL C 17 2.795 7.504 -3.937 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.979 9.011 -4.648 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.584 9.679 -5.027 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.595 8.956 -6.317 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.607 6.589 -4.629 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.213 6.422 -6.294 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.939 5.463 -4.983 1.00 0.94 H new ATOM 224 N CYS C 18 5.495 8.418 -4.527 1.00 0.55 N ATOM 225 CA CYS C 18 6.421 9.490 -4.190 1.00 0.70 C ATOM 226 C CYS C 18 7.864 9.068 -4.457 1.00 0.68 C ATOM 227 O CYS C 18 8.724 9.903 -4.746 1.00 0.84 O ATOM 228 CB CYS C 18 6.254 9.897 -2.726 1.00 0.82 C ATOM 229 SG CYS C 18 6.633 8.577 -1.555 1.00 0.82 S ATOM 0 H CYS C 18 5.490 7.637 -3.871 1.00 0.55 H new ATOM 0 HA CYS C 18 6.192 10.347 -4.823 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.901 10.750 -2.520 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.228 10.229 -2.566 1.00 0.82 H new ATOM 234 N GLY C 19 8.124 7.768 -4.360 1.00 0.60 N ATOM 235 CA GLY C 19 9.458 7.257 -4.601 1.00 0.67 C ATOM 236 C GLY C 19 10.200 6.973 -3.313 1.00 0.68 C ATOM 237 O GLY C 19 11.357 6.552 -3.330 1.00 0.77 O ATOM 0 H GLY C 19 7.432 7.059 -4.118 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.394 6.343 -5.191 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.021 7.979 -5.192 1.00 0.67 H new ATOM 241 N ASP C 20 9.536 7.195 -2.191 1.00 0.70 N ATOM 242 CA ASP C 20 10.160 6.995 -0.893 1.00 0.70 C ATOM 243 C ASP C 20 9.629 5.755 -0.197 1.00 0.52 C ATOM 244 O ASP C 20 8.467 5.381 -0.361 1.00 0.44 O ATOM 245 CB ASP C 20 9.953 8.213 0.007 1.00 0.80 C ATOM 246 CG ASP C 20 10.893 9.348 -0.332 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.124 9.156 -0.252 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.403 10.446 -0.675 1.00 2.10 O ATOM 0 H ASP C 20 8.568 7.513 -2.152 1.00 0.70 H new ATOM 0 HA ASP C 20 11.226 6.858 -1.073 1.00 0.70 H new ATOM 0 HB2 ASP C 20 8.923 8.558 -0.085 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.100 7.922 1.047 1.00 0.80 H new ATOM 253 N GLY C 21 10.496 5.119 0.568 1.00 0.55 N ATOM 254 CA GLY C 21 10.095 3.984 1.370 1.00 0.51 C ATOM 255 C GLY C 21 10.223 4.294 2.843 1.00 0.45 C ATOM 256 O GLY C 21 9.984 3.441 3.695 1.00 0.51 O ATOM 0 H GLY C 21 11.481 5.370 0.649 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.064 3.716 1.139 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.712 3.121 1.121 1.00 0.51 H new ATOM 260 N THR C 22 10.618 5.527 3.139 1.00 0.44 N ATOM 261 CA THR C 22 10.766 5.979 4.509 1.00 0.46 C ATOM 262 C THR C 22 9.399 6.183 5.153 1.00 0.39 C ATOM 263 O THR C 22 8.490 6.751 4.534 1.00 0.41 O ATOM 264 CB THR C 22 11.592 7.289 4.581 1.00 0.60 C ATOM 265 OG1 THR C 22 11.854 7.641 5.946 1.00 1.06 O ATOM 266 CG2 THR C 22 10.879 8.444 3.890 1.00 0.90 C ATOM 0 H THR C 22 10.842 6.234 2.439 1.00 0.44 H new ATOM 0 HA THR C 22 11.305 5.208 5.059 1.00 0.46 H new ATOM 0 HB THR C 22 12.533 7.106 4.061 1.00 0.60 H new ATOM 0 HG1 THR C 22 11.016 7.901 6.383 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.490 9.344 3.962 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.719 8.197 2.840 1.00 0.90 H new ATOM 0 HG23 THR C 22 9.917 8.619 4.372 1.00 0.90 H new ATOM 274 N ASP C 23 9.254 5.689 6.383 1.00 0.41 N ATOM 275 CA ASP C 23 8.009 5.826 7.137 1.00 0.45 C ATOM 276 C ASP C 23 6.852 5.259 6.333 1.00 0.38 C ATOM 277 O ASP C 23 5.798 5.885 6.189 1.00 0.42 O ATOM 278 CB ASP C 23 7.751 7.295 7.490 1.00 0.59 C ATOM 279 CG ASP C 23 8.868 7.897 8.318 1.00 1.39 C ATOM 280 OD1 ASP C 23 9.900 8.298 7.736 1.00 2.23 O ATOM 281 OD2 ASP C 23 8.719 7.981 9.557 1.00 1.75 O ATOM 0 H ASP C 23 9.989 5.187 6.881 1.00 0.41 H new ATOM 0 HA ASP C 23 8.099 5.265 8.067 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.633 7.871 6.572 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.813 7.374 8.039 1.00 0.59 H new ATOM 286 N VAL C 24 7.070 4.069 5.796 1.00 0.33 N ATOM 287 CA VAL C 24 6.123 3.452 4.890 1.00 0.31 C ATOM 288 C VAL C 24 5.108 2.610 5.662 1.00 0.32 C ATOM 289 O VAL C 24 5.412 2.070 6.731 1.00 0.39 O ATOM 290 CB VAL C 24 6.861 2.588 3.838 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.274 1.235 4.400 1.00 1.14 C ATOM 292 CG2 VAL C 24 6.028 2.433 2.583 1.00 1.16 C ATOM 0 H VAL C 24 7.903 3.509 5.976 1.00 0.33 H new ATOM 0 HA VAL C 24 5.584 4.242 4.368 1.00 0.31 H new ATOM 0 HB VAL C 24 7.778 3.114 3.571 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.788 0.662 3.628 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.942 1.382 5.249 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.388 0.691 4.726 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.569 1.822 1.860 1.00 1.16 H new ATOM 0 HG22 VAL C 24 5.083 1.950 2.831 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.832 3.415 2.153 1.00 1.16 H new ATOM 302 N LEU C 25 3.898 2.526 5.136 1.00 0.29 N ATOM 303 CA LEU C 25 2.839 1.762 5.772 1.00 0.30 C ATOM 304 C LEU C 25 2.693 0.407 5.100 1.00 0.30 C ATOM 305 O LEU C 25 3.067 0.233 3.937 1.00 0.34 O ATOM 306 CB LEU C 25 1.512 2.524 5.702 1.00 0.31 C ATOM 307 CG LEU C 25 1.504 3.899 6.375 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.162 4.582 6.171 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.812 3.774 7.858 1.00 0.48 C ATOM 0 H LEU C 25 3.624 2.980 4.265 1.00 0.29 H new ATOM 0 HA LEU C 25 3.103 1.613 6.819 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.241 2.651 4.654 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.736 1.910 6.160 1.00 0.31 H new ATOM 0 HG LEU C 25 2.280 4.509 5.913 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.173 5.558 6.656 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.023 4.708 5.104 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.628 3.970 6.606 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.801 4.763 8.316 1.00 0.48 H new ATOM 0 HD22 LEU C 25 1.060 3.145 8.334 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.796 3.324 7.989 1.00 0.48 H new ATOM 321 N ARG C 26 2.157 -0.546 5.841 1.00 0.31 N ATOM 322 CA ARG C 26 1.920 -1.887 5.334 1.00 0.33 C ATOM 323 C ARG C 26 0.423 -2.154 5.290 1.00 0.29 C ATOM 324 O ARG C 26 -0.342 -1.551 6.044 1.00 0.35 O ATOM 325 CB ARG C 26 2.613 -2.920 6.230 1.00 0.42 C ATOM 326 CG ARG C 26 4.131 -2.809 6.241 1.00 0.98 C ATOM 327 CD ARG C 26 4.735 -3.138 4.883 1.00 0.95 C ATOM 328 NE ARG C 26 4.388 -4.489 4.441 1.00 1.64 N ATOM 329 CZ ARG C 26 5.188 -5.275 3.717 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.395 -4.857 3.350 1.00 2.24 N ATOM 331 NH2 ARG C 26 4.780 -6.487 3.366 1.00 3.18 N ATOM 0 H ARG C 26 1.873 -0.413 6.812 1.00 0.31 H new ATOM 0 HA ARG C 26 2.330 -1.969 4.328 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.243 -2.808 7.249 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.334 -3.920 5.897 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.419 -1.798 6.531 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.539 -3.485 6.993 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.386 -2.415 4.146 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.819 -3.041 4.936 1.00 0.95 H new ATOM 0 HE ARG C 26 3.473 -4.855 4.704 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.717 -3.928 3.622 1.00 2.24 H new ATOM 0 HH12 ARG C 26 6.999 -5.465 2.797 1.00 2.24 H new ATOM 0 HH21 ARG C 26 3.857 -6.816 3.649 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.389 -7.090 2.813 1.00 3.18 H new ATOM 345 N CYS C 27 -0.001 -3.044 4.405 1.00 0.29 N ATOM 346 CA CYS C 27 -1.414 -3.349 4.273 1.00 0.24 C ATOM 347 C CYS C 27 -1.804 -4.487 5.214 1.00 0.24 C ATOM 348 O CYS C 27 -1.047 -5.434 5.418 1.00 0.30 O ATOM 349 CB CYS C 27 -1.768 -3.707 2.825 1.00 0.29 C ATOM 350 SG CYS C 27 -3.540 -3.582 2.487 1.00 0.37 S ATOM 0 H CYS C 27 0.609 -3.563 3.773 1.00 0.29 H new ATOM 0 HA CYS C 27 -1.979 -2.458 4.548 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.226 -3.046 2.149 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.433 -4.723 2.614 1.00 0.29 H new ATOM 355 N THR C 28 -2.990 -4.376 5.792 1.00 0.25 N ATOM 356 CA THR C 28 -3.480 -5.359 6.748 1.00 0.31 C ATOM 357 C THR C 28 -4.066 -6.587 6.061 1.00 0.33 C ATOM 358 O THR C 28 -4.084 -7.673 6.632 1.00 0.44 O ATOM 359 CB THR C 28 -4.554 -4.740 7.653 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.473 -3.975 6.856 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.922 -3.853 8.711 1.00 0.72 C ATOM 0 H THR C 28 -3.637 -3.608 5.614 1.00 0.25 H new ATOM 0 HA THR C 28 -2.622 -5.672 7.342 1.00 0.31 H new ATOM 0 HB THR C 28 -5.091 -5.544 8.157 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.063 -3.118 6.616 1.00 0.75 H new ATOM 0 HG21 THR C 28 -4.702 -3.425 9.341 1.00 0.72 H new ATOM 0 HG22 THR C 28 -3.244 -4.446 9.325 1.00 0.72 H new ATOM 0 HG23 THR C 28 -3.365 -3.050 8.228 1.00 0.72 H new ATOM 369 N HIS C 29 -4.555 -6.416 4.840 1.00 0.31 N ATOM 370 CA HIS C 29 -5.199 -7.515 4.128 1.00 0.36 C ATOM 371 C HIS C 29 -4.279 -8.116 3.074 1.00 0.34 C ATOM 372 O HIS C 29 -4.540 -9.205 2.565 1.00 0.40 O ATOM 373 CB HIS C 29 -6.508 -7.056 3.475 1.00 0.41 C ATOM 374 CG HIS C 29 -7.627 -6.815 4.442 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.918 -7.237 4.216 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.651 -6.170 5.632 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.684 -6.865 5.222 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.939 -6.216 6.095 1.00 1.43 N ATOM 0 H HIS C 29 -4.520 -5.536 4.325 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.423 -8.285 4.866 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.320 -6.138 2.918 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.823 -7.808 2.752 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.810 -5.705 6.125 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.742 -7.059 5.315 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.268 -5.814 6.972 1.00 1.43 H new ATOM 387 N CYS C 30 -3.208 -7.410 2.738 1.00 0.29 N ATOM 388 CA CYS C 30 -2.257 -7.916 1.758 1.00 0.33 C ATOM 389 C CYS C 30 -0.865 -7.366 2.051 1.00 0.31 C ATOM 390 O CYS C 30 -0.662 -6.677 3.050 1.00 0.31 O ATOM 391 CB CYS C 30 -2.697 -7.554 0.332 1.00 0.42 C ATOM 392 SG CYS C 30 -2.308 -5.866 -0.177 1.00 0.79 S ATOM 0 H CYS C 30 -2.977 -6.495 3.125 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.226 -9.003 1.831 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.225 -8.246 -0.365 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.774 -7.704 0.250 1.00 0.42 H new ATOM 397 N ALA C 31 0.077 -7.656 1.174 1.00 0.34 N ATOM 398 CA ALA C 31 1.453 -7.231 1.353 1.00 0.37 C ATOM 399 C ALA C 31 1.760 -6.053 0.448 1.00 0.36 C ATOM 400 O ALA C 31 1.746 -6.183 -0.777 1.00 0.42 O ATOM 401 CB ALA C 31 2.406 -8.381 1.062 1.00 0.47 C ATOM 0 H ALA C 31 -0.088 -8.190 0.321 1.00 0.34 H new ATOM 0 HA ALA C 31 1.589 -6.922 2.389 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.434 -8.046 1.201 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.199 -9.207 1.743 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.269 -8.716 0.034 1.00 0.47 H new ATOM 407 N ALA C 32 2.039 -4.906 1.049 1.00 0.32 N ATOM 408 CA ALA C 32 2.302 -3.698 0.287 1.00 0.35 C ATOM 409 C ALA C 32 2.955 -2.636 1.156 1.00 0.33 C ATOM 410 O ALA C 32 2.543 -2.415 2.294 1.00 0.40 O ATOM 411 CB ALA C 32 1.011 -3.159 -0.311 1.00 0.37 C ATOM 0 H ALA C 32 2.089 -4.788 2.061 1.00 0.32 H new ATOM 0 HA ALA C 32 2.990 -3.952 -0.520 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.224 -2.253 -0.879 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.575 -3.908 -0.972 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.308 -2.928 0.489 1.00 0.37 H new ATOM 417 N ALA C 33 3.987 -2.002 0.620 1.00 0.38 N ATOM 418 CA ALA C 33 4.611 -0.863 1.270 1.00 0.38 C ATOM 419 C ALA C 33 4.247 0.406 0.519 1.00 0.37 C ATOM 420 O ALA C 33 4.669 0.608 -0.622 1.00 0.42 O ATOM 421 CB ALA C 33 6.119 -1.047 1.325 1.00 0.45 C ATOM 0 H ALA C 33 4.412 -2.261 -0.271 1.00 0.38 H new ATOM 0 HA ALA C 33 4.246 -0.784 2.294 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.573 -0.186 1.815 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.355 -1.950 1.887 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.512 -1.137 0.312 1.00 0.45 H new ATOM 427 N PHE C 34 3.457 1.251 1.158 1.00 0.34 N ATOM 428 CA PHE C 34 2.972 2.468 0.530 1.00 0.36 C ATOM 429 C PHE C 34 2.605 3.493 1.592 1.00 0.32 C ATOM 430 O PHE C 34 2.572 3.181 2.778 1.00 0.36 O ATOM 431 CB PHE C 34 1.747 2.161 -0.340 1.00 0.45 C ATOM 432 CG PHE C 34 0.543 1.703 0.442 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.474 0.415 0.950 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.517 2.567 0.674 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.626 -0.002 1.671 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.620 2.154 1.396 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.674 0.868 1.894 1.00 0.61 C ATOM 0 H PHE C 34 3.136 1.116 2.117 1.00 0.34 H new ATOM 0 HA PHE C 34 3.762 2.875 -0.100 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.482 3.054 -0.906 1.00 0.45 H new ATOM 0 HB3 PHE C 34 2.012 1.391 -1.065 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.291 -0.270 0.779 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.480 3.574 0.286 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.667 -1.008 2.061 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.439 2.836 1.570 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.536 0.543 2.458 1.00 0.61 H new ATOM 447 N HIS C 35 2.345 4.714 1.162 1.00 0.32 N ATOM 448 CA HIS C 35 1.841 5.738 2.062 1.00 0.32 C ATOM 449 C HIS C 35 0.374 5.985 1.762 1.00 0.33 C ATOM 450 O HIS C 35 -0.010 6.175 0.603 1.00 0.36 O ATOM 451 CB HIS C 35 2.618 7.050 1.908 1.00 0.33 C ATOM 452 CG HIS C 35 4.085 6.938 2.180 1.00 0.32 C ATOM 453 ND1 HIS C 35 4.993 7.629 1.430 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.742 6.217 3.117 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.182 7.320 1.911 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.085 6.464 2.942 1.00 0.42 N ATOM 0 H HIS C 35 2.474 5.021 0.198 1.00 0.32 H new ATOM 0 HA HIS C 35 1.967 5.387 3.086 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.477 7.424 0.894 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.192 7.791 2.584 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.298 5.571 3.860 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.114 7.706 1.525 1.00 0.42 H new ATOM 0 HE2 HIS C 35 6.854 6.074 3.487 1.00 0.42 H new ATOM 464 N TRP C 36 -0.436 5.977 2.811 1.00 0.33 N ATOM 465 CA TRP C 36 -1.863 6.236 2.690 1.00 0.34 C ATOM 466 C TRP C 36 -2.095 7.615 2.089 1.00 0.28 C ATOM 467 O TRP C 36 -3.000 7.809 1.286 1.00 0.37 O ATOM 468 CB TRP C 36 -2.535 6.129 4.066 1.00 0.47 C ATOM 469 CG TRP C 36 -3.985 6.518 4.071 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.495 7.769 4.272 1.00 0.50 C ATOM 471 CD2 TRP C 36 -5.111 5.655 3.874 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.864 7.737 4.204 1.00 0.54 N ATOM 473 CE2 TRP C 36 -6.268 6.454 3.961 1.00 0.54 C ATOM 474 CE3 TRP C 36 -5.256 4.289 3.630 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.549 5.929 3.811 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -6.528 3.769 3.483 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.659 4.588 3.572 1.00 0.68 C ATOM 0 H TRP C 36 -0.125 5.792 3.765 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.305 5.491 2.028 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -2.444 5.104 4.425 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.997 6.763 4.771 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.906 8.655 4.458 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.481 8.541 4.317 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -4.389 3.649 3.557 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.424 6.559 3.881 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -6.651 2.712 3.296 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.639 4.151 3.449 1.00 0.68 H new ATOM 488 N ARG C 37 -1.244 8.561 2.460 1.00 0.35 N ATOM 489 CA ARG C 37 -1.362 9.932 1.983 1.00 0.44 C ATOM 490 C ARG C 37 -1.001 10.041 0.502 1.00 0.41 C ATOM 491 O ARG C 37 -1.458 10.950 -0.189 1.00 0.51 O ATOM 492 CB ARG C 37 -0.470 10.850 2.812 1.00 0.61 C ATOM 493 CG ARG C 37 -0.815 10.844 4.291 1.00 0.70 C ATOM 494 CD ARG C 37 0.084 11.781 5.072 1.00 1.05 C ATOM 495 NE ARG C 37 -0.128 13.177 4.701 1.00 1.72 N ATOM 496 CZ ARG C 37 0.664 14.175 5.078 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.756 13.924 5.793 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.370 15.419 4.728 1.00 3.33 N ATOM 0 H ARG C 37 -0.460 8.403 3.093 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.401 10.241 2.096 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.569 10.546 2.687 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.553 11.868 2.430 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.855 11.140 4.425 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.718 9.832 4.685 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -0.102 11.657 6.139 1.00 1.05 H new ATOM 0 HD3 ARG C 37 1.126 11.513 4.897 1.00 1.05 H new ATOM 0 HE ARG C 37 -0.934 13.400 4.116 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.986 12.965 6.053 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.364 14.691 6.082 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.463 15.609 4.170 1.00 3.33 H new ATOM 0 HH22 ARG C 37 0.976 16.187 5.016 1.00 3.33 H new ATOM 512 N CYS C 38 -0.182 9.116 0.016 1.00 0.37 N ATOM 513 CA CYS C 38 0.196 9.105 -1.391 1.00 0.36 C ATOM 514 C CYS C 38 -0.862 8.394 -2.232 1.00 0.36 C ATOM 515 O CYS C 38 -1.019 8.678 -3.417 1.00 0.42 O ATOM 516 CB CYS C 38 1.553 8.429 -1.587 1.00 0.34 C ATOM 517 SG CYS C 38 2.955 9.335 -0.889 1.00 0.54 S ATOM 0 H CYS C 38 0.231 8.368 0.572 1.00 0.37 H new ATOM 0 HA CYS C 38 0.270 10.141 -1.721 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.518 7.437 -1.137 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.723 8.289 -2.654 1.00 0.34 H new ATOM 522 N HIS C 39 -1.583 7.466 -1.616 1.00 0.35 N ATOM 523 CA HIS C 39 -2.624 6.720 -2.317 1.00 0.39 C ATOM 524 C HIS C 39 -3.964 7.434 -2.218 1.00 0.46 C ATOM 525 O HIS C 39 -4.809 7.317 -3.108 1.00 0.61 O ATOM 526 CB HIS C 39 -2.747 5.300 -1.757 1.00 0.43 C ATOM 527 CG HIS C 39 -1.818 4.316 -2.396 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.126 2.983 -2.542 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.586 4.475 -2.936 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.128 2.367 -3.142 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.178 3.247 -3.395 1.00 0.56 N ATOM 0 H HIS C 39 -1.468 7.211 -0.635 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.338 6.659 -3.367 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.554 5.324 -0.685 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.773 4.955 -1.888 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.028 5.398 -2.995 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.093 1.316 -3.386 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.711 3.048 -3.855 1.00 0.56 H new ATOM 540 N PHE C 40 -4.151 8.171 -1.136 1.00 0.41 N ATOM 541 CA PHE C 40 -5.386 8.905 -0.905 1.00 0.49 C ATOM 542 C PHE C 40 -5.081 10.373 -0.605 1.00 0.54 C ATOM 543 O PHE C 40 -5.231 10.827 0.532 1.00 0.72 O ATOM 544 CB PHE C 40 -6.161 8.282 0.264 1.00 0.51 C ATOM 545 CG PHE C 40 -6.495 6.827 0.073 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.554 5.849 0.339 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.749 6.441 -0.373 1.00 0.71 C ATOM 548 CE1 PHE C 40 -5.857 4.513 0.164 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.058 5.108 -0.548 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.111 4.142 -0.278 1.00 0.77 C ATOM 0 H PHE C 40 -3.457 8.278 -0.397 1.00 0.41 H new ATOM 0 HA PHE C 40 -5.998 8.849 -1.805 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.573 8.392 1.175 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.086 8.840 0.411 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.572 6.133 0.687 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.494 7.193 -0.586 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -5.113 3.759 0.373 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.039 4.821 -0.896 1.00 0.80 H new ATOM 0 HZ PHE C 40 -7.350 3.097 -0.412 1.00 0.77 H new ATOM 560 N PRO C 41 -4.647 11.138 -1.621 1.00 0.89 N ATOM 561 CA PRO C 41 -4.252 12.535 -1.458 1.00 1.04 C ATOM 562 C PRO C 41 -5.438 13.493 -1.529 1.00 1.30 C ATOM 563 O PRO C 41 -5.261 14.703 -1.664 1.00 1.93 O ATOM 564 CB PRO C 41 -3.297 12.781 -2.641 1.00 1.81 C ATOM 565 CG PRO C 41 -3.299 11.522 -3.458 1.00 2.12 C ATOM 566 CD PRO C 41 -4.490 10.718 -3.013 1.00 1.43 C ATOM 0 HA PRO C 41 -3.801 12.713 -0.482 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -3.629 13.631 -3.237 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -2.292 13.012 -2.287 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -3.363 11.751 -4.522 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -2.376 10.962 -3.308 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -5.376 10.941 -3.607 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -4.311 9.646 -3.097 1.00 1.43 H new ATOM 574 N ALA C 42 -6.647 12.953 -1.441 1.00 1.64 N ATOM 575 CA ALA C 42 -7.855 13.767 -1.503 1.00 2.34 C ATOM 576 C ALA C 42 -8.219 14.328 -0.132 1.00 1.92 C ATOM 577 O ALA C 42 -9.255 14.969 0.034 1.00 2.41 O ATOM 578 CB ALA C 42 -9.015 12.959 -2.062 1.00 3.30 C ATOM 0 H ALA C 42 -6.818 11.954 -1.326 1.00 1.64 H new ATOM 0 HA ALA C 42 -7.654 14.606 -2.169 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -9.908 13.583 -2.101 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -8.768 12.616 -3.067 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -9.202 12.098 -1.420 1.00 3.30 H new ATOM 584 N GLY C 43 -7.364 14.079 0.850 1.00 1.37 N ATOM 585 CA GLY C 43 -7.651 14.507 2.203 1.00 1.46 C ATOM 586 C GLY C 43 -8.315 13.409 3.003 1.00 1.21 C ATOM 587 O GLY C 43 -8.934 13.665 4.036 1.00 1.41 O ATOM 0 H GLY C 43 -6.477 13.588 0.733 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -6.726 14.808 2.694 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -8.299 15.383 2.179 1.00 1.46 H new ATOM 591 N THR C 44 -8.192 12.185 2.513 1.00 0.90 N ATOM 592 CA THR C 44 -8.788 11.032 3.162 1.00 0.76 C ATOM 593 C THR C 44 -8.007 10.651 4.418 1.00 0.65 C ATOM 594 O THR C 44 -6.782 10.513 4.383 1.00 0.73 O ATOM 595 CB THR C 44 -8.829 9.833 2.198 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.310 10.261 0.913 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.730 8.729 2.734 1.00 0.99 C ATOM 0 H THR C 44 -7.679 11.966 1.659 1.00 0.90 H new ATOM 0 HA THR C 44 -9.806 11.298 3.448 1.00 0.76 H new ATOM 0 HB THR C 44 -7.818 9.438 2.103 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.333 9.496 0.301 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.740 7.895 2.033 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.353 8.388 3.698 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.743 9.113 2.856 1.00 0.99 H new ATOM 605 N SER C 45 -8.719 10.479 5.521 1.00 0.67 N ATOM 606 CA SER C 45 -8.103 10.113 6.786 1.00 0.69 C ATOM 607 C SER C 45 -8.025 8.593 6.900 1.00 0.61 C ATOM 608 O SER C 45 -8.971 7.890 6.537 1.00 0.66 O ATOM 609 CB SER C 45 -8.929 10.687 7.934 1.00 0.91 C ATOM 610 OG SER C 45 -9.262 12.045 7.687 1.00 1.60 O ATOM 0 H SER C 45 -9.732 10.588 5.565 1.00 0.67 H new ATOM 0 HA SER C 45 -7.093 10.520 6.834 1.00 0.69 H new ATOM 0 HB2 SER C 45 -9.840 10.102 8.060 1.00 0.91 H new ATOM 0 HB3 SER C 45 -8.368 10.609 8.866 1.00 0.91 H new ATOM 0 HG SER C 45 -9.793 12.393 8.434 1.00 1.60 H new ATOM 616 N ARG C 46 -6.899 8.087 7.389 1.00 0.66 N ATOM 617 CA ARG C 46 -6.679 6.651 7.440 1.00 0.70 C ATOM 618 C ARG C 46 -7.537 6.001 8.529 1.00 0.82 C ATOM 619 O ARG C 46 -7.663 6.531 9.637 1.00 0.97 O ATOM 620 CB ARG C 46 -5.188 6.343 7.640 1.00 0.86 C ATOM 621 CG ARG C 46 -4.644 6.652 9.025 1.00 1.10 C ATOM 622 CD ARG C 46 -3.142 6.419 9.081 1.00 1.09 C ATOM 623 NE ARG C 46 -2.601 6.554 10.433 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.301 6.665 10.709 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.410 6.749 9.724 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.895 6.713 11.969 1.00 2.68 N ATOM 0 H ARG C 46 -6.129 8.648 7.754 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.986 6.222 6.486 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -5.020 5.287 7.428 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.615 6.910 6.907 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.866 7.687 9.285 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -5.142 6.024 9.764 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.919 5.422 8.702 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.643 7.129 8.422 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.258 6.564 11.213 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.720 6.729 8.753 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.583 6.834 9.941 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.576 6.665 12.727 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.099 6.798 12.182 1.00 2.68 H new ATOM 640 N PRO C 47 -8.157 4.851 8.208 1.00 0.82 N ATOM 641 CA PRO C 47 -9.082 4.159 9.111 1.00 1.01 C ATOM 642 C PRO C 47 -8.375 3.526 10.303 1.00 1.13 C ATOM 643 O PRO C 47 -7.224 3.103 10.201 1.00 1.14 O ATOM 644 CB PRO C 47 -9.702 3.078 8.222 1.00 1.02 C ATOM 645 CG PRO C 47 -8.679 2.815 7.175 1.00 0.83 C ATOM 646 CD PRO C 47 -7.998 4.132 6.931 1.00 0.70 C ATOM 0 HA PRO C 47 -9.809 4.844 9.548 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -9.925 2.176 8.793 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -10.640 3.417 7.782 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.965 2.061 7.506 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -9.141 2.438 6.262 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.947 3.998 6.676 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.460 4.675 6.106 1.00 0.70 H new ATOM 654 N GLY C 48 -9.076 3.450 11.424 1.00 1.31 N ATOM 655 CA GLY C 48 -8.502 2.872 12.621 1.00 1.49 C ATOM 656 C GLY C 48 -8.844 1.408 12.776 1.00 1.61 C ATOM 657 O GLY C 48 -8.751 0.850 13.868 1.00 1.90 O ATOM 0 H GLY C 48 -10.036 3.780 11.526 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -7.419 2.988 12.594 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -8.859 3.420 13.493 1.00 1.49 H new ATOM 661 N THR C 49 -9.246 0.786 11.681 1.00 1.53 N ATOM 662 CA THR C 49 -9.578 -0.627 11.682 1.00 1.70 C ATOM 663 C THR C 49 -8.623 -1.399 10.782 1.00 1.25 C ATOM 664 O THR C 49 -9.016 -2.339 10.086 1.00 1.89 O ATOM 665 CB THR C 49 -11.026 -0.853 11.214 1.00 2.25 C ATOM 666 OG1 THR C 49 -11.275 -0.111 10.010 1.00 2.72 O ATOM 667 CG2 THR C 49 -12.015 -0.433 12.292 1.00 2.75 C ATOM 0 H THR C 49 -9.351 1.242 10.774 1.00 1.53 H new ATOM 0 HA THR C 49 -9.481 -0.992 12.705 1.00 1.70 H new ATOM 0 HB THR C 49 -11.160 -1.917 11.017 1.00 2.25 H new ATOM 0 HG1 THR C 49 -12.198 -0.262 9.718 1.00 2.72 H new ATOM 0 HG21 THR C 49 -13.032 -0.602 11.938 1.00 2.75 H new ATOM 0 HG22 THR C 49 -11.842 -1.021 13.194 1.00 2.75 H new ATOM 0 HG23 THR C 49 -11.880 0.625 12.517 1.00 2.75 H new ATOM 675 N GLY C 50 -7.368 -0.987 10.794 1.00 0.82 N ATOM 676 CA GLY C 50 -6.378 -1.610 9.949 1.00 0.74 C ATOM 677 C GLY C 50 -6.153 -0.825 8.676 1.00 0.57 C ATOM 678 O GLY C 50 -7.112 -0.462 7.985 1.00 0.60 O ATOM 0 H GLY C 50 -7.016 -0.228 11.378 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.438 -1.697 10.494 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.697 -2.622 9.700 1.00 0.74 H new ATOM 682 N LEU C 51 -4.894 -0.550 8.373 1.00 0.50 N ATOM 683 CA LEU C 51 -4.537 0.199 7.180 1.00 0.41 C ATOM 684 C LEU C 51 -4.775 -0.662 5.940 1.00 0.32 C ATOM 685 O LEU C 51 -4.257 -1.775 5.831 1.00 0.33 O ATOM 686 CB LEU C 51 -3.067 0.638 7.267 1.00 0.50 C ATOM 687 CG LEU C 51 -2.688 1.923 6.517 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.827 1.753 5.014 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.533 3.092 6.999 1.00 0.86 C ATOM 0 H LEU C 51 -4.098 -0.837 8.942 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.161 1.090 7.106 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.812 0.770 8.319 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.446 -0.174 6.888 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.641 2.134 6.733 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.551 2.682 4.516 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.171 0.951 4.676 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.860 1.504 4.770 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.250 3.994 6.456 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.587 2.877 6.821 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.369 3.244 8.066 1.00 0.86 H new ATOM 701 N ARG C 52 -5.576 -0.151 5.020 1.00 0.32 N ATOM 702 CA ARG C 52 -5.897 -0.877 3.802 1.00 0.33 C ATOM 703 C ARG C 52 -5.376 -0.138 2.583 1.00 0.32 C ATOM 704 O ARG C 52 -5.493 1.078 2.492 1.00 0.42 O ATOM 705 CB ARG C 52 -7.410 -1.054 3.651 1.00 0.48 C ATOM 706 CG ARG C 52 -8.058 -1.905 4.726 1.00 0.66 C ATOM 707 CD ARG C 52 -9.531 -2.124 4.420 1.00 0.79 C ATOM 708 NE ARG C 52 -10.201 -2.920 5.444 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.263 -3.695 5.211 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.746 -3.824 3.980 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.834 -4.350 6.213 1.00 2.65 N ATOM 0 H ARG C 52 -6.017 0.766 5.094 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.421 -1.855 3.874 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.879 -0.070 3.653 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.615 -1.503 2.679 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.548 -2.866 4.793 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.951 -1.419 5.696 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -10.028 -1.158 4.332 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.629 -2.622 3.455 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.836 -2.882 6.396 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.305 -3.329 3.205 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.558 -4.418 3.810 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.462 -4.261 7.158 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.645 -4.943 6.038 1.00 2.65 H new ATOM 725 N CYS C 53 -4.789 -0.875 1.655 1.00 0.33 N ATOM 726 CA CYS C 53 -4.479 -0.319 0.353 1.00 0.41 C ATOM 727 C CYS C 53 -5.786 -0.181 -0.427 1.00 0.45 C ATOM 728 O CYS C 53 -6.775 -0.818 -0.051 1.00 0.47 O ATOM 729 CB CYS C 53 -3.482 -1.208 -0.396 1.00 0.47 C ATOM 730 SG CYS C 53 -4.203 -2.712 -1.086 1.00 0.49 S ATOM 0 H CYS C 53 -4.520 -1.851 1.779 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.011 0.659 0.466 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.033 -0.630 -1.204 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.676 -1.484 0.284 1.00 0.47 H new ATOM 735 N ARG C 54 -5.816 0.613 -1.492 1.00 0.58 N ATOM 736 CA ARG C 54 -7.090 0.923 -2.143 1.00 0.68 C ATOM 737 C ARG C 54 -7.783 -0.346 -2.648 1.00 0.64 C ATOM 738 O ARG C 54 -9.011 -0.438 -2.624 1.00 0.68 O ATOM 739 CB ARG C 54 -6.921 1.946 -3.277 1.00 0.87 C ATOM 740 CG ARG C 54 -6.149 1.442 -4.482 1.00 1.28 C ATOM 741 CD ARG C 54 -6.196 2.450 -5.617 1.00 1.82 C ATOM 742 NE ARG C 54 -5.518 1.960 -6.814 1.00 2.43 N ATOM 743 CZ ARG C 54 -5.335 2.686 -7.916 1.00 3.20 C ATOM 744 NH1 ARG C 54 -5.752 3.948 -7.965 1.00 3.47 N ATOM 745 NH2 ARG C 54 -4.726 2.152 -8.967 1.00 4.09 N ATOM 0 H ARG C 54 -4.996 1.046 -1.917 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.730 1.377 -1.387 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.909 2.269 -3.606 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -6.414 2.826 -2.881 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -5.113 1.252 -4.202 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.568 0.493 -4.816 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -7.235 2.678 -5.857 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -5.732 3.382 -5.294 1.00 1.82 H new ATOM 0 HE ARG C 54 -5.163 1.004 -6.806 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -6.214 4.364 -7.157 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -5.610 4.500 -8.811 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -4.399 1.187 -8.931 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -4.585 2.707 -9.811 1.00 4.09 H new ATOM 759 N SER C 55 -6.992 -1.338 -3.045 1.00 0.62 N ATOM 760 CA SER C 55 -7.532 -2.601 -3.532 1.00 0.65 C ATOM 761 C SER C 55 -8.283 -3.333 -2.414 1.00 0.60 C ATOM 762 O SER C 55 -9.392 -3.826 -2.619 1.00 0.68 O ATOM 763 CB SER C 55 -6.403 -3.475 -4.090 1.00 0.72 C ATOM 764 OG SER C 55 -6.904 -4.667 -4.675 1.00 1.54 O ATOM 0 H SER C 55 -5.973 -1.291 -3.039 1.00 0.62 H new ATOM 0 HA SER C 55 -8.240 -2.393 -4.334 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.841 -2.912 -4.835 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.708 -3.727 -3.289 1.00 0.72 H new ATOM 0 HG SER C 55 -6.158 -5.200 -5.022 1.00 1.54 H new ATOM 770 N CYS C 56 -7.686 -3.378 -1.223 1.00 0.52 N ATOM 771 CA CYS C 56 -8.309 -4.050 -0.083 1.00 0.54 C ATOM 772 C CYS C 56 -9.492 -3.253 0.469 1.00 0.61 C ATOM 773 O CYS C 56 -10.313 -3.788 1.214 1.00 0.72 O ATOM 774 CB CYS C 56 -7.294 -4.311 1.028 1.00 0.50 C ATOM 775 SG CYS C 56 -6.026 -5.528 0.606 1.00 0.65 S ATOM 0 H CYS C 56 -6.777 -2.960 -1.023 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.684 -5.006 -0.448 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.807 -3.371 1.287 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.825 -4.651 1.917 1.00 0.50 H new ATOM 780 N SER C 57 -9.573 -1.972 0.134 1.00 0.62 N ATOM 781 CA SER C 57 -10.712 -1.171 0.552 1.00 0.74 C ATOM 782 C SER C 57 -11.825 -1.257 -0.486 1.00 0.89 C ATOM 783 O SER C 57 -12.968 -0.880 -0.226 1.00 1.13 O ATOM 784 CB SER C 57 -10.298 0.285 0.797 1.00 0.78 C ATOM 785 OG SER C 57 -9.653 0.845 -0.335 1.00 1.25 O ATOM 0 H SER C 57 -8.875 -1.473 -0.417 1.00 0.62 H new ATOM 0 HA SER C 57 -11.089 -1.570 1.494 1.00 0.74 H new ATOM 0 HB2 SER C 57 -11.179 0.877 1.044 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.630 0.334 1.657 1.00 0.78 H new ATOM 0 HG SER C 57 -9.670 0.201 -1.073 1.00 1.25 H new ATOM 791 N GLY C 58 -11.490 -1.783 -1.656 1.00 0.86 N ATOM 792 CA GLY C 58 -12.466 -1.933 -2.711 1.00 1.06 C ATOM 793 C GLY C 58 -12.031 -1.251 -3.986 1.00 1.50 C ATOM 794 O GLY C 58 -10.942 -1.509 -4.495 1.00 2.19 O ATOM 0 H GLY C 58 -10.553 -2.110 -1.892 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.630 -2.993 -2.905 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.419 -1.517 -2.385 1.00 1.06 H new ATOM 798 N ASP C 59 -12.876 -0.372 -4.493 1.00 2.14 N ATOM 799 CA ASP C 59 -12.577 0.358 -5.716 1.00 3.08 C ATOM 800 C ASP C 59 -12.836 1.843 -5.512 1.00 3.78 C ATOM 801 O ASP C 59 -13.583 2.234 -4.613 1.00 4.32 O ATOM 802 CB ASP C 59 -13.416 -0.168 -6.885 1.00 3.95 C ATOM 803 CG ASP C 59 -14.903 0.047 -6.687 1.00 4.66 C ATOM 804 OD1 ASP C 59 -15.555 -0.814 -6.057 1.00 5.15 O ATOM 805 OD2 ASP C 59 -15.431 1.075 -7.164 1.00 5.12 O ATOM 0 H ASP C 59 -13.779 -0.144 -4.076 1.00 2.14 H new ATOM 0 HA ASP C 59 -11.525 0.208 -5.957 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -13.101 0.328 -7.803 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -13.222 -1.233 -7.015 1.00 3.95 H new ATOM 810 N VAL C 60 -12.205 2.664 -6.332 1.00 4.28 N ATOM 811 CA VAL C 60 -12.361 4.105 -6.241 1.00 5.35 C ATOM 812 C VAL C 60 -13.158 4.621 -7.432 1.00 6.12 C ATOM 813 O VAL C 60 -12.873 4.268 -8.578 1.00 6.50 O ATOM 814 CB VAL C 60 -10.991 4.817 -6.191 1.00 5.93 C ATOM 815 CG1 VAL C 60 -11.169 6.309 -5.965 1.00 6.76 C ATOM 816 CG2 VAL C 60 -10.107 4.212 -5.108 1.00 6.03 C ATOM 0 H VAL C 60 -11.576 2.355 -7.073 1.00 4.28 H new ATOM 0 HA VAL C 60 -12.897 4.324 -5.317 1.00 5.35 H new ATOM 0 HB VAL C 60 -10.499 4.673 -7.153 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -10.192 6.791 -5.933 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -11.756 6.733 -6.779 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -11.686 6.475 -5.020 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -9.147 4.729 -5.091 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -10.594 4.319 -4.139 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -9.946 3.155 -5.318 1.00 6.03 H new ATOM 826 N THR C 61 -14.164 5.433 -7.159 1.00 6.63 N ATOM 827 CA THR C 61 -15.008 5.976 -8.206 1.00 7.54 C ATOM 828 C THR C 61 -14.513 7.343 -8.672 1.00 8.48 C ATOM 829 O THR C 61 -14.217 8.220 -7.856 1.00 8.83 O ATOM 830 CB THR C 61 -16.462 6.098 -7.723 1.00 7.91 C ATOM 831 OG1 THR C 61 -16.497 6.677 -6.411 1.00 7.75 O ATOM 832 CG2 THR C 61 -17.137 4.738 -7.702 1.00 8.22 C ATOM 0 H THR C 61 -14.416 5.731 -6.217 1.00 6.63 H new ATOM 0 HA THR C 61 -14.962 5.285 -9.048 1.00 7.54 H new ATOM 0 HB THR C 61 -17.001 6.743 -8.417 1.00 7.91 H new ATOM 0 HG1 THR C 61 -17.427 6.753 -6.112 1.00 7.75 H new ATOM 0 HG21 THR C 61 -18.165 4.847 -7.357 1.00 8.22 H new ATOM 0 HG22 THR C 61 -17.134 4.315 -8.707 1.00 8.22 H new ATOM 0 HG23 THR C 61 -16.597 4.074 -7.027 1.00 8.22 H new ATOM 840 N PRO C 62 -14.397 7.532 -9.998 1.00 9.10 N ATOM 841 CA PRO C 62 -14.026 8.821 -10.582 1.00 10.15 C ATOM 842 C PRO C 62 -15.099 9.873 -10.325 1.00 10.94 C ATOM 843 O PRO C 62 -16.293 9.565 -10.337 1.00 11.04 O ATOM 844 CB PRO C 62 -13.918 8.532 -12.086 1.00 10.68 C ATOM 845 CG PRO C 62 -13.865 7.048 -12.209 1.00 10.16 C ATOM 846 CD PRO C 62 -14.614 6.505 -11.028 1.00 9.07 C ATOM 0 HA PRO C 62 -13.104 9.215 -10.154 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -14.773 8.939 -12.625 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -13.025 8.992 -12.510 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -14.319 6.718 -13.143 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -12.834 6.694 -12.213 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -15.673 6.372 -11.248 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -14.228 5.534 -10.717 1.00 9.07 H new ATOM 854 N ALA C 63 -14.672 11.104 -10.082 1.00 11.65 N ATOM 855 CA ALA C 63 -15.596 12.198 -9.816 1.00 12.54 C ATOM 856 C ALA C 63 -16.430 12.510 -11.055 1.00 13.45 C ATOM 857 O ALA C 63 -15.882 12.867 -12.101 1.00 13.86 O ATOM 858 CB ALA C 63 -14.834 13.431 -9.357 1.00 13.10 C ATOM 0 H ALA C 63 -13.688 11.371 -10.064 1.00 11.65 H new ATOM 0 HA ALA C 63 -16.274 11.894 -9.019 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -15.537 14.241 -9.162 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -14.284 13.200 -8.445 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -14.135 13.737 -10.135 1.00 13.10 H new ATOM 864 N PRO C 64 -17.764 12.370 -10.951 1.00 13.89 N ATOM 865 CA PRO C 64 -18.683 12.567 -12.081 1.00 14.85 C ATOM 866 C PRO C 64 -18.553 13.948 -12.711 1.00 15.87 C ATOM 867 O PRO C 64 -18.473 14.955 -12.005 1.00 16.55 O ATOM 868 CB PRO C 64 -20.072 12.406 -11.454 1.00 15.07 C ATOM 869 CG PRO C 64 -19.846 11.616 -10.214 1.00 14.50 C ATOM 870 CD PRO C 64 -18.484 12.006 -9.718 1.00 13.64 C ATOM 0 HA PRO C 64 -18.476 11.863 -12.887 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -20.518 13.375 -11.229 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -20.753 11.891 -12.131 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -20.610 11.834 -9.468 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -19.895 10.546 -10.418 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -18.534 12.842 -9.020 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -17.996 11.183 -9.195 1.00 13.64 H new ATOM 878 N VAL C 65 -18.525 13.992 -14.036 1.00 16.09 N ATOM 879 CA VAL C 65 -18.432 15.257 -14.758 1.00 17.13 C ATOM 880 C VAL C 65 -19.802 15.697 -15.266 1.00 17.88 C ATOM 881 O VAL C 65 -19.939 16.743 -15.900 1.00 18.07 O ATOM 882 CB VAL C 65 -17.450 15.169 -15.950 1.00 17.14 C ATOM 883 CG1 VAL C 65 -16.045 14.852 -15.464 1.00 17.22 C ATOM 884 CG2 VAL C 65 -17.913 14.133 -16.964 1.00 16.99 C ATOM 0 H VAL C 65 -18.565 13.167 -14.634 1.00 16.09 H new ATOM 0 HA VAL C 65 -18.053 15.995 -14.051 1.00 17.13 H new ATOM 0 HB VAL C 65 -17.433 16.140 -16.445 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -15.369 14.794 -16.317 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -15.708 15.637 -14.787 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -16.049 13.897 -14.939 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -17.205 14.092 -17.791 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -17.969 13.155 -16.485 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -18.897 14.409 -17.342 1.00 16.99 H new ATOM 894 N GLU C 66 -20.812 14.887 -14.990 1.00 18.42 N ATOM 895 CA GLU C 66 -22.172 15.189 -15.407 1.00 19.24 C ATOM 896 C GLU C 66 -23.033 15.503 -14.195 1.00 19.89 C ATOM 897 O GLU C 66 -23.414 14.556 -13.474 1.00 20.26 O ATOM 898 CB GLU C 66 -22.763 14.014 -16.180 1.00 19.51 C ATOM 899 CG GLU C 66 -21.951 13.627 -17.400 1.00 19.47 C ATOM 900 CD GLU C 66 -22.425 12.334 -18.015 1.00 19.59 C ATOM 901 OE1 GLU C 66 -22.059 11.258 -17.507 1.00 19.53 O ATOM 902 OE2 GLU C 66 -23.169 12.388 -19.016 1.00 19.84 O ATOM 903 OXT GLU C 66 -23.319 16.695 -13.966 1.00 20.13 O ATOM 0 H GLU C 66 -20.714 14.011 -14.476 1.00 18.42 H new ATOM 0 HA GLU C 66 -22.151 16.061 -16.060 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -22.840 13.153 -15.516 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -23.776 14.267 -16.492 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -22.011 14.423 -18.142 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -20.902 13.531 -17.120 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.698 7.873 -0.532 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.013 -4.444 0.416 1.00 0.49 ZN