USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 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 Set 1.1: A 45 TYR OH : rot -96:sc= 0.226 USER MOD Set 1.2: A 47 GLN : amide:sc= -1.77 K(o=-1.5,f=-2.2) USER MOD Single : A 1 LYS N :NH3+ 155:sc= 0.948 (180deg=-0.361!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 165:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.75! C(o=-3.7!,f=-5.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.93 K(o=-1.9,f=-1.2) USER MOD Single : A 20 ASN : amide:sc= -0.296 X(o=-0.3,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.46 K(o=-1.5,f=-0.033) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 77:sc= -0.314! USER MOD Single : A 41 THR OG1 : rot -51:sc= 0.0574 USER MOD Single : A 43 SER OG : rot -118:sc= -5.77! USER MOD Single : A 52 ASN : amide:sc= -0.647 K(o=-0.65,f=-0.1) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.487 13.725 -2.261 1.00 0.00 N ATOM 2 CA LYS A 1 -2.868 13.404 -3.666 1.00 0.00 C ATOM 3 C LYS A 1 -1.765 12.582 -4.338 1.00 0.00 C ATOM 4 O LYS A 1 -1.099 13.043 -5.243 1.00 0.00 O ATOM 5 CB LYS A 1 -3.022 14.759 -4.355 1.00 0.00 C ATOM 6 CG LYS A 1 -1.802 15.630 -4.049 1.00 0.00 C ATOM 7 CD LYS A 1 -1.444 16.458 -5.284 1.00 0.00 C ATOM 8 CE LYS A 1 -2.540 17.495 -5.539 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.032 18.322 -6.668 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.982 14.587 -1.955 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.753 12.934 -1.640 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.460 13.878 -2.206 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.782 12.813 -3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.123 14.622 -5.432 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.930 15.253 -4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.014 16.288 -3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.958 15.004 -3.761 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.485 16.955 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.335 15.808 -6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.485 17.016 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.721 18.104 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.730 19.057 -6.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.135 18.771 -6.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.876 17.717 -7.499 1.00 0.00 H new ATOM 25 N ILE A 2 -1.570 11.368 -3.903 1.00 0.00 N ATOM 26 CA ILE A 2 -0.514 10.517 -4.518 1.00 0.00 C ATOM 27 C ILE A 2 -1.084 9.141 -4.862 1.00 0.00 C ATOM 28 O ILE A 2 -2.101 8.726 -4.341 1.00 0.00 O ATOM 29 CB ILE A 2 0.575 10.392 -3.451 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.816 9.740 -4.066 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.069 9.526 -2.296 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.969 9.789 -3.062 1.00 0.00 C ATOM 0 H ILE A 2 -2.097 10.929 -3.148 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.127 10.946 -5.443 1.00 0.00 H new ATOM 0 HB ILE A 2 0.828 11.384 -3.076 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.600 8.707 -4.338 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.096 10.259 -4.983 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.848 9.439 -1.538 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.816 9.987 -1.856 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.186 8.534 -2.669 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.853 9.325 -3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.190 10.827 -2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.687 9.250 -2.157 1.00 0.00 H new ATOM 44 N ASP A 3 -0.431 8.430 -5.736 1.00 0.00 N ATOM 45 CA ASP A 3 -0.921 7.078 -6.123 1.00 0.00 C ATOM 46 C ASP A 3 0.247 6.091 -6.133 1.00 0.00 C ATOM 47 O ASP A 3 1.263 6.328 -6.755 1.00 0.00 O ATOM 48 CB ASP A 3 -1.489 7.249 -7.531 1.00 0.00 C ATOM 49 CG ASP A 3 -0.482 8.011 -8.396 1.00 0.00 C ATOM 50 OD1 ASP A 3 -0.212 9.159 -8.084 1.00 0.00 O ATOM 51 OD2 ASP A 3 0.001 7.432 -9.355 1.00 0.00 O ATOM 0 H ASP A 3 0.426 8.728 -6.202 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.668 6.690 -5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.699 6.274 -7.971 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.434 7.791 -7.491 1.00 0.00 H new ATOM 56 N GLY A 4 0.117 4.989 -5.449 1.00 0.00 N ATOM 57 CA GLY A 4 1.237 4.006 -5.432 1.00 0.00 C ATOM 58 C GLY A 4 0.841 2.768 -4.627 1.00 0.00 C ATOM 59 O GLY A 4 -0.291 2.614 -4.215 1.00 0.00 O ATOM 0 H GLY A 4 -0.706 4.728 -4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.494 3.719 -6.452 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.125 4.463 -4.996 1.00 0.00 H new ATOM 63 N TYR A 5 1.773 1.882 -4.404 1.00 0.00 N ATOM 64 CA TYR A 5 1.466 0.646 -3.628 1.00 0.00 C ATOM 65 C TYR A 5 1.994 0.779 -2.196 1.00 0.00 C ATOM 66 O TYR A 5 3.187 0.835 -1.981 1.00 0.00 O ATOM 67 CB TYR A 5 2.203 -0.477 -4.365 1.00 0.00 C ATOM 68 CG TYR A 5 1.946 -0.379 -5.855 1.00 0.00 C ATOM 69 CD1 TYR A 5 0.830 0.317 -6.335 1.00 0.00 C ATOM 70 CD2 TYR A 5 2.829 -0.988 -6.756 1.00 0.00 C ATOM 71 CE1 TYR A 5 0.597 0.403 -7.713 1.00 0.00 C ATOM 72 CE2 TYR A 5 2.595 -0.902 -8.133 1.00 0.00 C ATOM 73 CZ TYR A 5 1.478 -0.205 -8.612 1.00 0.00 C ATOM 74 OH TYR A 5 1.248 -0.120 -9.970 1.00 0.00 O ATOM 0 H TYR A 5 2.737 1.961 -4.727 1.00 0.00 H new ATOM 0 HA TYR A 5 0.395 0.456 -3.559 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.273 -0.411 -4.168 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.870 -1.446 -3.994 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.148 0.788 -5.642 1.00 0.00 H new ATOM 0 HD2 TYR A 5 3.691 -1.524 -6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.265 0.940 -8.082 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.276 -1.373 -8.827 1.00 0.00 H new ATOM 0 HH TYR A 5 2.059 -0.379 -10.456 1.00 0.00 H new ATOM 84 N PRO A 6 1.085 0.829 -1.262 1.00 0.00 N ATOM 85 CA PRO A 6 1.469 0.959 0.164 1.00 0.00 C ATOM 86 C PRO A 6 2.005 -0.374 0.698 1.00 0.00 C ATOM 87 O PRO A 6 1.523 -1.433 0.349 1.00 0.00 O ATOM 88 CB PRO A 6 0.162 1.336 0.853 1.00 0.00 C ATOM 89 CG PRO A 6 -0.919 0.810 -0.037 1.00 0.00 C ATOM 90 CD PRO A 6 -0.369 0.768 -1.442 1.00 0.00 C ATOM 0 HA PRO A 6 2.259 1.691 0.331 1.00 0.00 H new ATOM 0 HB2 PRO A 6 0.101 0.896 1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.079 2.416 0.976 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.229 -0.185 0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.800 1.450 0.011 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.668 -0.143 -1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.732 1.606 -2.037 1.00 0.00 H new ATOM 98 N VAL A 7 3.003 -0.326 1.539 1.00 0.00 N ATOM 99 CA VAL A 7 3.577 -1.587 2.094 1.00 0.00 C ATOM 100 C VAL A 7 3.936 -1.398 3.571 1.00 0.00 C ATOM 101 O VAL A 7 3.593 -0.406 4.181 1.00 0.00 O ATOM 102 CB VAL A 7 4.838 -1.838 1.268 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.454 -2.066 -0.195 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.761 -0.620 1.367 1.00 0.00 C ATOM 0 H VAL A 7 3.446 0.532 1.866 1.00 0.00 H new ATOM 0 HA VAL A 7 2.877 -2.421 2.040 1.00 0.00 H new ATOM 0 HB VAL A 7 5.353 -2.719 1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.354 -2.245 -0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.795 -2.931 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.939 -1.185 -0.578 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.661 -0.797 0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.244 0.260 0.984 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.035 -0.455 2.409 1.00 0.00 H new ATOM 114 N ASP A 8 4.628 -2.343 4.149 1.00 0.00 N ATOM 115 CA ASP A 8 5.013 -2.214 5.584 1.00 0.00 C ATOM 116 C ASP A 8 6.057 -1.106 5.748 1.00 0.00 C ATOM 117 O ASP A 8 6.065 -0.136 5.017 1.00 0.00 O ATOM 118 CB ASP A 8 5.607 -3.571 5.964 1.00 0.00 C ATOM 119 CG ASP A 8 6.847 -3.844 5.111 1.00 0.00 C ATOM 120 OD1 ASP A 8 6.831 -3.487 3.945 1.00 0.00 O ATOM 121 OD2 ASP A 8 7.792 -4.407 5.638 1.00 0.00 O ATOM 0 H ASP A 8 4.943 -3.198 3.690 1.00 0.00 H new ATOM 0 HA ASP A 8 4.165 -1.953 6.217 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.871 -3.581 7.021 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.868 -4.358 5.813 1.00 0.00 H new ATOM 126 N TYR A 9 6.940 -1.243 6.699 1.00 0.00 N ATOM 127 CA TYR A 9 7.981 -0.196 6.903 1.00 0.00 C ATOM 128 C TYR A 9 9.298 -0.620 6.245 1.00 0.00 C ATOM 129 O TYR A 9 10.190 0.181 6.051 1.00 0.00 O ATOM 130 CB TYR A 9 8.145 -0.092 8.420 1.00 0.00 C ATOM 131 CG TYR A 9 8.616 1.296 8.779 1.00 0.00 C ATOM 132 CD1 TYR A 9 7.730 2.376 8.706 1.00 0.00 C ATOM 133 CD2 TYR A 9 9.940 1.503 9.186 1.00 0.00 C ATOM 134 CE1 TYR A 9 8.166 3.664 9.038 1.00 0.00 C ATOM 135 CE2 TYR A 9 10.377 2.790 9.519 1.00 0.00 C ATOM 136 CZ TYR A 9 9.490 3.871 9.445 1.00 0.00 C ATOM 137 OH TYR A 9 9.920 5.140 9.773 1.00 0.00 O ATOM 0 H TYR A 9 6.986 -2.033 7.342 1.00 0.00 H new ATOM 0 HA TYR A 9 7.700 0.758 6.457 1.00 0.00 H new ATOM 0 HB2 TYR A 9 7.198 -0.306 8.915 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.863 -0.834 8.771 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.709 2.216 8.393 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.624 0.669 9.243 1.00 0.00 H new ATOM 0 HE1 TYR A 9 7.482 4.498 8.980 1.00 0.00 H new ATOM 0 HE2 TYR A 9 11.398 2.949 9.833 1.00 0.00 H new ATOM 0 HH TYR A 9 10.864 5.108 10.035 1.00 0.00 H new ATOM 147 N TRP A 10 9.425 -1.872 5.897 1.00 0.00 N ATOM 148 CA TRP A 10 10.685 -2.339 5.247 1.00 0.00 C ATOM 149 C TRP A 10 10.362 -3.198 4.020 1.00 0.00 C ATOM 150 O TRP A 10 11.153 -4.019 3.603 1.00 0.00 O ATOM 151 CB TRP A 10 11.396 -3.179 6.309 1.00 0.00 C ATOM 152 CG TRP A 10 11.445 -2.427 7.599 1.00 0.00 C ATOM 153 CD1 TRP A 10 12.409 -1.546 7.951 1.00 0.00 C ATOM 154 CD2 TRP A 10 10.511 -2.481 8.714 1.00 0.00 C ATOM 155 NE1 TRP A 10 12.123 -1.052 9.213 1.00 0.00 N ATOM 156 CE2 TRP A 10 10.962 -1.599 9.724 1.00 0.00 C ATOM 157 CE3 TRP A 10 9.326 -3.200 8.942 1.00 0.00 C ATOM 158 CZ2 TRP A 10 10.262 -1.437 10.919 1.00 0.00 C ATOM 159 CZ3 TRP A 10 8.618 -3.041 10.145 1.00 0.00 C ATOM 160 CH2 TRP A 10 9.085 -2.162 11.131 1.00 0.00 C ATOM 0 H TRP A 10 8.714 -2.590 6.034 1.00 0.00 H new ATOM 0 HA TRP A 10 11.301 -1.508 4.904 1.00 0.00 H new ATOM 0 HB2 TRP A 10 10.872 -4.125 6.448 1.00 0.00 H new ATOM 0 HB3 TRP A 10 12.407 -3.420 5.979 1.00 0.00 H new ATOM 0 HD1 TRP A 10 13.262 -1.273 7.347 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.699 -0.368 9.705 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.957 -3.879 8.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.626 -0.757 11.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.709 -3.600 10.311 1.00 0.00 H new ATOM 0 HH2 TRP A 10 8.537 -2.044 12.054 1.00 0.00 H new ATOM 171 N ASN A 11 9.206 -3.019 3.442 1.00 0.00 N ATOM 172 CA ASN A 11 8.840 -3.831 2.244 1.00 0.00 C ATOM 173 C ASN A 11 8.854 -5.324 2.593 1.00 0.00 C ATOM 174 O ASN A 11 8.834 -6.174 1.726 1.00 0.00 O ATOM 175 CB ASN A 11 9.920 -3.511 1.207 1.00 0.00 C ATOM 176 CG ASN A 11 9.432 -2.389 0.289 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.749 -1.484 0.726 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.757 -2.410 -0.975 1.00 0.00 N ATOM 0 H ASN A 11 8.500 -2.348 3.745 1.00 0.00 H new ATOM 0 HA ASN A 11 7.840 -3.601 1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.841 -3.211 1.707 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.150 -4.400 0.621 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.438 -1.667 -1.596 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.330 -3.170 -1.342 1.00 0.00 H new ATOM 185 N CYS A 12 8.891 -5.646 3.858 1.00 0.00 N ATOM 186 CA CYS A 12 8.912 -7.080 4.268 1.00 0.00 C ATOM 187 C CYS A 12 7.495 -7.661 4.289 1.00 0.00 C ATOM 188 O CYS A 12 7.098 -8.392 3.404 1.00 0.00 O ATOM 189 CB CYS A 12 9.503 -7.080 5.678 1.00 0.00 C ATOM 190 SG CYS A 12 11.193 -6.436 5.628 1.00 0.00 S ATOM 0 H CYS A 12 8.908 -4.976 4.627 1.00 0.00 H new ATOM 0 HA CYS A 12 9.491 -7.690 3.575 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.890 -6.469 6.340 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.500 -8.091 6.084 1.00 0.00 H new ATOM 195 N LYS A 13 6.738 -7.352 5.305 1.00 0.00 N ATOM 196 CA LYS A 13 5.352 -7.897 5.401 1.00 0.00 C ATOM 197 C LYS A 13 4.329 -6.902 4.844 1.00 0.00 C ATOM 198 O LYS A 13 4.673 -5.929 4.202 1.00 0.00 O ATOM 199 CB LYS A 13 5.120 -8.112 6.895 1.00 0.00 C ATOM 200 CG LYS A 13 5.392 -9.576 7.245 1.00 0.00 C ATOM 201 CD LYS A 13 6.049 -9.652 8.622 1.00 0.00 C ATOM 202 CE LYS A 13 6.726 -11.015 8.793 1.00 0.00 C ATOM 203 NZ LYS A 13 7.080 -11.089 10.238 1.00 0.00 N ATOM 0 H LYS A 13 7.019 -6.745 6.075 1.00 0.00 H new ATOM 0 HA LYS A 13 5.238 -8.814 4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.775 -7.460 7.474 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.095 -7.848 7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.460 -10.142 7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.041 -10.027 6.494 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.783 -8.854 8.730 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.301 -9.506 9.402 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.057 -11.827 8.508 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.613 -11.097 8.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.549 -11.996 10.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.723 -10.308 10.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.216 -11.015 10.811 1.00 0.00 H new ATOM 217 N ARG A 14 3.070 -7.147 5.089 1.00 0.00 N ATOM 218 CA ARG A 14 2.008 -6.229 4.584 1.00 0.00 C ATOM 219 C ARG A 14 2.077 -6.119 3.055 1.00 0.00 C ATOM 220 O ARG A 14 1.689 -7.027 2.350 1.00 0.00 O ATOM 221 CB ARG A 14 2.293 -4.881 5.245 1.00 0.00 C ATOM 222 CG ARG A 14 1.217 -3.876 4.832 1.00 0.00 C ATOM 223 CD ARG A 14 0.053 -3.940 5.822 1.00 0.00 C ATOM 224 NE ARG A 14 0.579 -3.313 7.066 1.00 0.00 N ATOM 225 CZ ARG A 14 -0.145 -3.302 8.151 1.00 0.00 C ATOM 226 NH1 ARG A 14 -1.066 -4.209 8.331 1.00 0.00 N ATOM 227 NH2 ARG A 14 0.052 -2.382 9.056 1.00 0.00 N ATOM 0 H ARG A 14 2.729 -7.948 5.620 1.00 0.00 H new ATOM 0 HA ARG A 14 1.007 -6.588 4.823 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.307 -4.991 6.329 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.277 -4.519 4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.634 -2.869 4.809 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.864 -4.098 3.825 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.817 -3.403 5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.260 -4.969 5.999 1.00 0.00 H new ATOM 0 HE ARG A 14 1.508 -2.891 7.070 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.220 -4.927 7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.632 -4.200 9.180 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.771 -1.673 8.914 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.513 -2.372 9.905 1.00 0.00 H new ATOM 241 N ILE A 15 2.556 -5.014 2.534 1.00 0.00 N ATOM 242 CA ILE A 15 2.633 -4.858 1.051 1.00 0.00 C ATOM 243 C ILE A 15 1.243 -5.037 0.435 1.00 0.00 C ATOM 244 O ILE A 15 0.552 -4.080 0.146 1.00 0.00 O ATOM 245 CB ILE A 15 3.582 -5.962 0.578 1.00 0.00 C ATOM 246 CG1 ILE A 15 5.005 -5.647 1.046 1.00 0.00 C ATOM 247 CG2 ILE A 15 3.557 -6.037 -0.951 1.00 0.00 C ATOM 248 CD1 ILE A 15 5.873 -6.900 0.913 1.00 0.00 C ATOM 0 H ILE A 15 2.895 -4.217 3.072 1.00 0.00 H new ATOM 0 HA ILE A 15 2.989 -3.871 0.756 1.00 0.00 H new ATOM 0 HB ILE A 15 3.263 -6.917 0.996 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.424 -4.836 0.451 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.992 -5.308 2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.233 -6.823 -1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.545 -6.260 -1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.876 -5.081 -1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.887 -6.677 1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.456 -7.698 1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.895 -7.218 -0.129 1.00 0.00 H new ATOM 260 N CYS A 16 0.830 -6.256 0.239 1.00 0.00 N ATOM 261 CA CYS A 16 -0.516 -6.509 -0.352 1.00 0.00 C ATOM 262 C CYS A 16 -1.213 -7.652 0.391 1.00 0.00 C ATOM 263 O CYS A 16 -0.771 -8.783 0.362 1.00 0.00 O ATOM 264 CB CYS A 16 -0.247 -6.907 -1.802 1.00 0.00 C ATOM 265 SG CYS A 16 -1.805 -7.371 -2.600 1.00 0.00 S ATOM 0 H CYS A 16 1.368 -7.093 0.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.165 -5.636 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.216 -6.078 -2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.454 -7.741 -1.837 1.00 0.00 H new ATOM 270 N TRP A 17 -2.300 -7.368 1.053 1.00 0.00 N ATOM 271 CA TRP A 17 -3.022 -8.444 1.791 1.00 0.00 C ATOM 272 C TRP A 17 -3.608 -9.453 0.801 1.00 0.00 C ATOM 273 O TRP A 17 -3.069 -9.674 -0.265 1.00 0.00 O ATOM 274 CB TRP A 17 -4.137 -7.723 2.551 1.00 0.00 C ATOM 275 CG TRP A 17 -4.071 -8.087 4.002 1.00 0.00 C ATOM 276 CD1 TRP A 17 -3.600 -9.259 4.488 1.00 0.00 C ATOM 277 CD2 TRP A 17 -4.479 -7.299 5.158 1.00 0.00 C ATOM 278 NE1 TRP A 17 -3.692 -9.240 5.868 1.00 0.00 N ATOM 279 CE2 TRP A 17 -4.228 -8.054 6.329 1.00 0.00 C ATOM 280 CE3 TRP A 17 -5.037 -6.016 5.304 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -4.520 -7.553 7.599 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -5.333 -5.510 6.581 1.00 0.00 C ATOM 283 CH2 TRP A 17 -5.075 -6.277 7.726 1.00 0.00 C ATOM 0 H TRP A 17 -2.719 -6.440 1.115 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.368 -9.000 2.463 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -4.034 -6.644 2.431 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -5.108 -7.999 2.140 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.215 -10.076 3.895 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -3.400 -10.008 6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -5.239 -5.416 4.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.318 -8.148 8.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -5.762 -4.524 6.681 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -5.305 -5.882 8.705 1.00 0.00 H new ATOM 294 N TYR A 18 -4.710 -10.066 1.140 1.00 0.00 N ATOM 295 CA TYR A 18 -5.325 -11.056 0.210 1.00 0.00 C ATOM 296 C TYR A 18 -6.849 -10.917 0.225 1.00 0.00 C ATOM 297 O TYR A 18 -7.566 -11.846 0.538 1.00 0.00 O ATOM 298 CB TYR A 18 -4.901 -12.424 0.745 1.00 0.00 C ATOM 299 CG TYR A 18 -4.246 -13.214 -0.365 1.00 0.00 C ATOM 300 CD1 TYR A 18 -3.109 -12.706 -1.007 1.00 0.00 C ATOM 301 CD2 TYR A 18 -4.777 -14.449 -0.754 1.00 0.00 C ATOM 302 CE1 TYR A 18 -2.504 -13.435 -2.038 1.00 0.00 C ATOM 303 CE2 TYR A 18 -4.171 -15.177 -1.785 1.00 0.00 C ATOM 304 CZ TYR A 18 -3.034 -14.671 -2.428 1.00 0.00 C ATOM 305 OH TYR A 18 -2.438 -15.388 -3.445 1.00 0.00 O ATOM 0 H TYR A 18 -5.210 -9.925 2.018 1.00 0.00 H new ATOM 0 HA TYR A 18 -5.004 -10.909 -0.821 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.209 -12.303 1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.768 -12.962 1.127 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.700 -11.753 -0.707 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.654 -14.840 -0.259 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.628 -13.044 -2.533 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.581 -16.130 -2.085 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.931 -16.223 -3.589 1.00 0.00 H new ATOM 315 N ASN A 19 -7.349 -9.759 -0.115 1.00 0.00 N ATOM 316 CA ASN A 19 -8.826 -9.556 -0.125 1.00 0.00 C ATOM 317 C ASN A 19 -9.187 -8.365 -1.016 1.00 0.00 C ATOM 318 O ASN A 19 -8.333 -7.757 -1.631 1.00 0.00 O ATOM 319 CB ASN A 19 -9.202 -9.275 1.330 1.00 0.00 C ATOM 320 CG ASN A 19 -10.092 -10.406 1.852 1.00 0.00 C ATOM 321 OD1 ASN A 19 -11.183 -10.614 1.358 1.00 0.00 O ATOM 322 ND2 ASN A 19 -9.671 -11.148 2.839 1.00 0.00 N ATOM 0 H ASN A 19 -6.798 -8.945 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.359 -10.421 -0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.303 -9.194 1.940 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.725 -8.322 1.404 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.257 -11.902 3.196 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.756 -10.974 3.254 1.00 0.00 H new ATOM 329 N ASN A 20 -10.446 -8.031 -1.095 1.00 0.00 N ATOM 330 CA ASN A 20 -10.861 -6.884 -1.953 1.00 0.00 C ATOM 331 C ASN A 20 -10.864 -5.576 -1.152 1.00 0.00 C ATOM 332 O ASN A 20 -10.455 -4.542 -1.640 1.00 0.00 O ATOM 333 CB ASN A 20 -12.276 -7.232 -2.415 1.00 0.00 C ATOM 334 CG ASN A 20 -12.781 -6.151 -3.371 1.00 0.00 C ATOM 335 OD1 ASN A 20 -12.414 -6.127 -4.529 1.00 0.00 O ATOM 336 ND2 ASN A 20 -13.615 -5.248 -2.933 1.00 0.00 N ATOM 0 H ASN A 20 -11.205 -8.502 -0.603 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.178 -6.733 -2.789 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -12.279 -8.202 -2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -12.941 -7.312 -1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -13.958 -4.523 -3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.924 -5.267 -1.961 1.00 0.00 H new ATOM 343 N LYS A 21 -11.331 -5.609 0.069 1.00 0.00 N ATOM 344 CA LYS A 21 -11.366 -4.359 0.885 1.00 0.00 C ATOM 345 C LYS A 21 -10.351 -4.428 2.030 1.00 0.00 C ATOM 346 O LYS A 21 -10.210 -3.499 2.799 1.00 0.00 O ATOM 347 CB LYS A 21 -12.790 -4.288 1.440 1.00 0.00 C ATOM 348 CG LYS A 21 -13.684 -3.532 0.454 1.00 0.00 C ATOM 349 CD LYS A 21 -14.840 -2.872 1.211 1.00 0.00 C ATOM 350 CE LYS A 21 -16.031 -3.830 1.265 1.00 0.00 C ATOM 351 NZ LYS A 21 -16.021 -4.376 2.650 1.00 0.00 N ATOM 0 H LYS A 21 -11.688 -6.443 0.535 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.109 -3.481 0.293 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.179 -5.293 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.790 -3.785 2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.103 -2.776 -0.074 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.073 -4.217 -0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.524 -2.611 2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.129 -1.944 0.717 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.965 -3.311 1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.932 -4.625 0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.810 -5.043 2.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.122 -4.870 2.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.123 -3.597 3.331 1.00 0.00 H new ATOM 365 N TYR A 22 -9.643 -5.517 2.153 1.00 0.00 N ATOM 366 CA TYR A 22 -8.643 -5.627 3.253 1.00 0.00 C ATOM 367 C TYR A 22 -7.643 -4.470 3.169 1.00 0.00 C ATOM 368 O TYR A 22 -7.416 -3.761 4.129 1.00 0.00 O ATOM 369 CB TYR A 22 -7.940 -6.963 3.021 1.00 0.00 C ATOM 370 CG TYR A 22 -8.448 -7.975 4.019 1.00 0.00 C ATOM 371 CD1 TYR A 22 -9.820 -8.241 4.110 1.00 0.00 C ATOM 372 CD2 TYR A 22 -7.548 -8.645 4.857 1.00 0.00 C ATOM 373 CE1 TYR A 22 -10.291 -9.179 5.037 1.00 0.00 C ATOM 374 CE2 TYR A 22 -8.019 -9.582 5.783 1.00 0.00 C ATOM 375 CZ TYR A 22 -9.390 -9.849 5.874 1.00 0.00 C ATOM 376 OH TYR A 22 -9.854 -10.772 6.789 1.00 0.00 O ATOM 0 H TYR A 22 -9.713 -6.332 1.543 1.00 0.00 H new ATOM 0 HA TYR A 22 -9.105 -5.580 4.239 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.125 -7.313 2.005 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.862 -6.842 3.125 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.515 -7.723 3.465 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.490 -8.438 4.788 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.349 -9.386 5.106 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.324 -10.100 6.428 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.098 -11.145 7.289 1.00 0.00 H new ATOM 386 N CYS A 23 -7.047 -4.272 2.024 1.00 0.00 N ATOM 387 CA CYS A 23 -6.067 -3.160 1.876 1.00 0.00 C ATOM 388 C CYS A 23 -6.803 -1.826 1.717 1.00 0.00 C ATOM 389 O CYS A 23 -6.225 -0.765 1.849 1.00 0.00 O ATOM 390 CB CYS A 23 -5.278 -3.495 0.610 1.00 0.00 C ATOM 391 SG CYS A 23 -3.638 -2.734 0.699 1.00 0.00 S ATOM 0 H CYS A 23 -7.197 -4.833 1.185 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.417 -3.061 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.183 -4.576 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.811 -3.133 -0.269 1.00 0.00 H new ATOM 396 N ASN A 24 -8.077 -1.873 1.436 1.00 0.00 N ATOM 397 CA ASN A 24 -8.854 -0.610 1.271 1.00 0.00 C ATOM 398 C ASN A 24 -9.150 0.005 2.640 1.00 0.00 C ATOM 399 O ASN A 24 -9.059 1.200 2.823 1.00 0.00 O ATOM 400 CB ASN A 24 -10.154 -1.032 0.583 1.00 0.00 C ATOM 401 CG ASN A 24 -11.073 0.182 0.446 1.00 0.00 C ATOM 402 OD1 ASN A 24 -12.231 0.125 0.811 1.00 0.00 O ATOM 403 ND2 ASN A 24 -10.603 1.285 -0.069 1.00 0.00 N ATOM 0 H ASN A 24 -8.614 -2.731 1.313 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.311 0.138 0.693 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.939 -1.452 -0.400 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.648 -1.812 1.162 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.208 2.101 -0.166 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.631 1.331 -0.375 1.00 0.00 H new ATOM 410 N ASP A 25 -9.501 -0.801 3.603 1.00 0.00 N ATOM 411 CA ASP A 25 -9.796 -0.250 4.957 1.00 0.00 C ATOM 412 C ASP A 25 -8.558 0.462 5.507 1.00 0.00 C ATOM 413 O ASP A 25 -8.650 1.512 6.111 1.00 0.00 O ATOM 414 CB ASP A 25 -10.146 -1.468 5.814 1.00 0.00 C ATOM 415 CG ASP A 25 -11.573 -1.916 5.502 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.871 -2.111 4.334 1.00 0.00 O ATOM 417 OD2 ASP A 25 -12.348 -2.057 6.435 1.00 0.00 O ATOM 0 H ASP A 25 -9.596 -1.813 3.513 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.606 0.479 4.945 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.447 -2.280 5.614 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.054 -1.221 6.872 1.00 0.00 H new ATOM 422 N LEU A 26 -7.400 -0.099 5.295 1.00 0.00 N ATOM 423 CA LEU A 26 -6.153 0.545 5.796 1.00 0.00 C ATOM 424 C LEU A 26 -5.808 1.760 4.930 1.00 0.00 C ATOM 425 O LEU A 26 -5.478 2.818 5.428 1.00 0.00 O ATOM 426 CB LEU A 26 -5.073 -0.528 5.663 1.00 0.00 C ATOM 427 CG LEU A 26 -4.571 -0.926 7.051 1.00 0.00 C ATOM 428 CD1 LEU A 26 -3.794 -2.240 6.956 1.00 0.00 C ATOM 429 CD2 LEU A 26 -3.651 0.170 7.592 1.00 0.00 C ATOM 0 H LEU A 26 -7.263 -0.978 4.795 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.252 0.899 6.822 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.474 -1.400 5.147 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.246 -0.153 5.060 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.421 -1.054 7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.436 -2.523 7.946 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.447 -3.022 6.569 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.944 -2.112 6.286 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.292 -0.112 8.582 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.802 0.297 6.920 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.203 1.108 7.660 1.00 0.00 H new ATOM 441 N CYS A 27 -5.889 1.615 3.635 1.00 0.00 N ATOM 442 CA CYS A 27 -5.572 2.756 2.735 1.00 0.00 C ATOM 443 C CYS A 27 -6.528 3.912 3.017 1.00 0.00 C ATOM 444 O CYS A 27 -6.123 5.053 3.129 1.00 0.00 O ATOM 445 CB CYS A 27 -5.772 2.205 1.324 1.00 0.00 C ATOM 446 SG CYS A 27 -4.169 1.674 0.668 1.00 0.00 S ATOM 0 H CYS A 27 -6.162 0.753 3.163 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.562 3.142 2.874 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.468 1.367 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.209 2.968 0.680 1.00 0.00 H new ATOM 451 N LYS A 28 -7.791 3.626 3.149 1.00 0.00 N ATOM 452 CA LYS A 28 -8.768 4.708 3.445 1.00 0.00 C ATOM 453 C LYS A 28 -8.391 5.383 4.763 1.00 0.00 C ATOM 454 O LYS A 28 -8.619 6.560 4.960 1.00 0.00 O ATOM 455 CB LYS A 28 -10.118 4.002 3.571 1.00 0.00 C ATOM 456 CG LYS A 28 -10.445 3.286 2.259 1.00 0.00 C ATOM 457 CD LYS A 28 -11.316 4.192 1.390 1.00 0.00 C ATOM 458 CE LYS A 28 -12.764 4.134 1.882 1.00 0.00 C ATOM 459 NZ LYS A 28 -13.147 5.554 2.117 1.00 0.00 N ATOM 0 H LYS A 28 -8.189 2.691 3.065 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.789 5.479 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.090 3.285 4.392 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.898 4.726 3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.526 3.032 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.965 2.350 2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.948 5.217 1.432 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.262 3.876 0.348 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.414 3.667 1.142 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.847 3.546 2.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.129 5.597 2.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.515 5.970 2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.065 6.087 1.228 1.00 0.00 H new ATOM 473 N GLY A 29 -7.808 4.642 5.667 1.00 0.00 N ATOM 474 CA GLY A 29 -7.405 5.235 6.971 1.00 0.00 C ATOM 475 C GLY A 29 -6.481 6.420 6.709 1.00 0.00 C ATOM 476 O GLY A 29 -6.512 7.414 7.407 1.00 0.00 O ATOM 0 H GLY A 29 -7.594 3.651 5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.285 5.559 7.526 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.898 4.490 7.584 1.00 0.00 H new ATOM 480 N LEU A 30 -5.660 6.324 5.699 1.00 0.00 N ATOM 481 CA LEU A 30 -4.739 7.451 5.382 1.00 0.00 C ATOM 482 C LEU A 30 -5.486 8.513 4.578 1.00 0.00 C ATOM 483 O LEU A 30 -5.169 9.680 4.658 1.00 0.00 O ATOM 484 CB LEU A 30 -3.618 6.828 4.548 1.00 0.00 C ATOM 485 CG LEU A 30 -2.755 5.934 5.438 1.00 0.00 C ATOM 486 CD1 LEU A 30 -2.169 4.794 4.603 1.00 0.00 C ATOM 487 CD2 LEU A 30 -1.615 6.760 6.039 1.00 0.00 C ATOM 0 H LEU A 30 -5.588 5.516 5.081 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.349 7.938 6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.040 6.245 3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.007 7.611 4.099 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.368 5.521 6.239 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.554 4.157 5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.979 4.204 4.173 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.556 5.207 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.999 6.123 6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.003 7.173 5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.030 7.573 6.635 1.00 0.00 H new ATOM 499 N LYS A 31 -6.483 8.083 3.822 1.00 0.00 N ATOM 500 CA LYS A 31 -7.340 8.995 2.970 1.00 0.00 C ATOM 501 C LYS A 31 -7.458 8.423 1.551 1.00 0.00 C ATOM 502 O LYS A 31 -8.014 9.044 0.668 1.00 0.00 O ATOM 503 CB LYS A 31 -6.675 10.378 2.918 1.00 0.00 C ATOM 504 CG LYS A 31 -7.444 11.282 1.952 1.00 0.00 C ATOM 505 CD LYS A 31 -7.722 12.626 2.630 1.00 0.00 C ATOM 506 CE LYS A 31 -8.046 13.679 1.568 1.00 0.00 C ATOM 507 NZ LYS A 31 -7.787 14.987 2.234 1.00 0.00 N ATOM 0 H LYS A 31 -6.747 7.100 3.759 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.339 9.076 3.399 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.659 10.823 3.913 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.638 10.282 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.866 11.434 1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.381 10.808 1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.555 12.528 3.326 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.855 12.937 3.213 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.420 13.555 0.684 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.082 13.602 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.987 15.761 1.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.402 15.080 3.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.791 15.034 2.531 1.00 0.00 H new ATOM 521 N ALA A 32 -6.941 7.244 1.320 1.00 0.00 N ATOM 522 CA ALA A 32 -7.031 6.647 -0.043 1.00 0.00 C ATOM 523 C ALA A 32 -8.392 5.970 -0.236 1.00 0.00 C ATOM 524 O ALA A 32 -8.698 4.981 0.398 1.00 0.00 O ATOM 525 CB ALA A 32 -5.904 5.615 -0.096 1.00 0.00 C ATOM 0 H ALA A 32 -6.462 6.671 2.015 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.936 7.395 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.902 5.128 -1.071 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.947 6.112 0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.058 4.867 0.682 1.00 0.00 H new ATOM 531 N ASP A 33 -9.209 6.497 -1.107 1.00 0.00 N ATOM 532 CA ASP A 33 -10.547 5.882 -1.341 1.00 0.00 C ATOM 533 C ASP A 33 -10.398 4.584 -2.136 1.00 0.00 C ATOM 534 O ASP A 33 -10.730 3.514 -1.669 1.00 0.00 O ATOM 535 CB ASP A 33 -11.327 6.922 -2.144 1.00 0.00 C ATOM 536 CG ASP A 33 -12.667 7.194 -1.459 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.691 8.008 -0.550 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.647 6.584 -1.853 1.00 0.00 O ATOM 0 H ASP A 33 -9.008 7.326 -1.666 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.054 5.626 -0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.752 7.845 -2.221 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.492 6.564 -3.160 1.00 0.00 H new ATOM 543 N SER A 34 -9.897 4.675 -3.334 1.00 0.00 N ATOM 544 CA SER A 34 -9.718 3.450 -4.166 1.00 0.00 C ATOM 545 C SER A 34 -8.441 2.716 -3.749 1.00 0.00 C ATOM 546 O SER A 34 -7.399 2.875 -4.353 1.00 0.00 O ATOM 547 CB SER A 34 -9.598 3.961 -5.600 1.00 0.00 C ATOM 548 OG SER A 34 -10.177 3.012 -6.487 1.00 0.00 O ATOM 0 H SER A 34 -9.602 5.546 -3.776 1.00 0.00 H new ATOM 0 HA SER A 34 -10.543 2.746 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.101 4.923 -5.699 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.550 4.122 -5.854 1.00 0.00 H new ATOM 0 HG SER A 34 -10.103 3.338 -7.408 1.00 0.00 H new ATOM 554 N GLY A 35 -8.509 1.918 -2.718 1.00 0.00 N ATOM 555 CA GLY A 35 -7.293 1.185 -2.265 1.00 0.00 C ATOM 556 C GLY A 35 -7.544 -0.324 -2.304 1.00 0.00 C ATOM 557 O GLY A 35 -8.208 -0.875 -1.448 1.00 0.00 O ATOM 0 H GLY A 35 -9.352 1.742 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.447 1.438 -2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.030 1.492 -1.253 1.00 0.00 H new ATOM 561 N TYR A 36 -7.009 -1.000 -3.283 1.00 0.00 N ATOM 562 CA TYR A 36 -7.206 -2.476 -3.369 1.00 0.00 C ATOM 563 C TYR A 36 -5.848 -3.175 -3.475 1.00 0.00 C ATOM 564 O TYR A 36 -4.812 -2.544 -3.428 1.00 0.00 O ATOM 565 CB TYR A 36 -8.026 -2.698 -4.640 1.00 0.00 C ATOM 566 CG TYR A 36 -7.301 -2.095 -5.818 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.454 -0.735 -6.110 1.00 0.00 C ATOM 568 CD2 TYR A 36 -6.476 -2.896 -6.615 1.00 0.00 C ATOM 569 CE1 TYR A 36 -6.781 -0.175 -7.202 1.00 0.00 C ATOM 570 CE2 TYR A 36 -5.803 -2.335 -7.707 1.00 0.00 C ATOM 571 CZ TYR A 36 -5.955 -0.975 -8.001 1.00 0.00 C ATOM 572 OH TYR A 36 -5.292 -0.423 -9.077 1.00 0.00 O ATOM 0 H TYR A 36 -6.443 -0.594 -4.028 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.709 -2.880 -2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.183 -3.764 -4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.011 -2.244 -4.534 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -8.091 -0.118 -5.493 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.359 -3.945 -6.388 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -6.899 0.874 -7.428 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.166 -2.952 -8.323 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.518 0.087 -8.758 1.00 0.00 H new ATOM 582 N CYS A 37 -5.841 -4.472 -3.616 1.00 0.00 N ATOM 583 CA CYS A 37 -4.544 -5.201 -3.722 1.00 0.00 C ATOM 584 C CYS A 37 -4.361 -5.755 -5.137 1.00 0.00 C ATOM 585 O CYS A 37 -5.313 -6.123 -5.796 1.00 0.00 O ATOM 586 CB CYS A 37 -4.648 -6.341 -2.707 1.00 0.00 C ATOM 587 SG CYS A 37 -3.208 -6.305 -1.611 1.00 0.00 S ATOM 0 H CYS A 37 -6.675 -5.058 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.689 -4.555 -3.523 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.564 -6.242 -2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.701 -7.299 -3.224 1.00 0.00 H new ATOM 592 N TRP A 38 -3.145 -5.822 -5.612 1.00 0.00 N ATOM 593 CA TRP A 38 -2.917 -6.360 -6.984 1.00 0.00 C ATOM 594 C TRP A 38 -2.958 -7.889 -6.956 1.00 0.00 C ATOM 595 O TRP A 38 -2.915 -8.499 -5.906 1.00 0.00 O ATOM 596 CB TRP A 38 -1.528 -5.865 -7.386 1.00 0.00 C ATOM 597 CG TRP A 38 -1.454 -5.755 -8.875 1.00 0.00 C ATOM 598 CD1 TRP A 38 -0.717 -6.557 -9.676 1.00 0.00 C ATOM 599 CD2 TRP A 38 -2.130 -4.810 -9.753 1.00 0.00 C ATOM 600 NE1 TRP A 38 -0.895 -6.163 -10.990 1.00 0.00 N ATOM 601 CE2 TRP A 38 -1.758 -5.090 -11.089 1.00 0.00 C ATOM 602 CE3 TRP A 38 -3.022 -3.746 -9.521 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -2.252 -4.342 -12.158 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -3.522 -2.991 -10.595 1.00 0.00 C ATOM 605 CH2 TRP A 38 -3.137 -3.288 -11.911 1.00 0.00 C ATOM 0 H TRP A 38 -2.305 -5.529 -5.112 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.679 -6.031 -7.690 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.328 -4.896 -6.928 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.765 -6.553 -7.022 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -0.091 -7.372 -9.344 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -0.444 -6.610 -11.788 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -3.324 -3.509 -8.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.953 -4.575 -13.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -4.207 -2.177 -10.407 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.524 -2.703 -12.732 1.00 0.00 H new ATOM 616 N GLY A 39 -3.044 -8.514 -8.097 1.00 0.00 N ATOM 617 CA GLY A 39 -3.093 -10.002 -8.122 1.00 0.00 C ATOM 618 C GLY A 39 -1.991 -10.541 -9.032 1.00 0.00 C ATOM 619 O GLY A 39 -2.244 -11.286 -9.959 1.00 0.00 O ATOM 0 H GLY A 39 -3.082 -8.061 -9.010 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.969 -10.396 -7.113 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.067 -10.337 -8.478 1.00 0.00 H new ATOM 623 N TRP A 40 -0.771 -10.174 -8.772 1.00 0.00 N ATOM 624 CA TRP A 40 0.353 -10.663 -9.614 1.00 0.00 C ATOM 625 C TRP A 40 1.666 -10.509 -8.845 1.00 0.00 C ATOM 626 O TRP A 40 2.274 -11.476 -8.430 1.00 0.00 O ATOM 627 CB TRP A 40 0.331 -9.765 -10.854 1.00 0.00 C ATOM 628 CG TRP A 40 1.653 -9.806 -11.543 1.00 0.00 C ATOM 629 CD1 TRP A 40 2.370 -8.719 -11.902 1.00 0.00 C ATOM 630 CD2 TRP A 40 2.425 -10.967 -11.965 1.00 0.00 C ATOM 631 NE1 TRP A 40 3.531 -9.137 -12.520 1.00 0.00 N ATOM 632 CE2 TRP A 40 3.614 -10.514 -12.582 1.00 0.00 C ATOM 633 CE3 TRP A 40 2.213 -12.353 -11.872 1.00 0.00 C ATOM 634 CZ2 TRP A 40 4.559 -11.404 -13.091 1.00 0.00 C ATOM 635 CZ3 TRP A 40 3.162 -13.254 -12.383 1.00 0.00 C ATOM 636 CH2 TRP A 40 4.333 -12.780 -12.991 1.00 0.00 C ATOM 0 H TRP A 40 -0.502 -9.553 -8.009 1.00 0.00 H new ATOM 0 HA TRP A 40 0.262 -11.715 -9.882 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -0.453 -10.094 -11.536 1.00 0.00 H new ATOM 0 HB3 TRP A 40 0.094 -8.741 -10.566 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.082 -7.692 -11.733 1.00 0.00 H new ATOM 0 HE1 TRP A 40 4.242 -8.505 -12.887 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.315 -12.728 -11.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.459 -11.033 -13.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 2.989 -14.317 -12.307 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.060 -13.477 -13.382 1.00 0.00 H new ATOM 647 N THR A 41 2.095 -9.297 -8.649 1.00 0.00 N ATOM 648 CA THR A 41 3.360 -9.057 -7.901 1.00 0.00 C ATOM 649 C THR A 41 3.623 -7.553 -7.792 1.00 0.00 C ATOM 650 O THR A 41 4.754 -7.110 -7.790 1.00 0.00 O ATOM 651 CB THR A 41 4.453 -9.741 -8.733 1.00 0.00 C ATOM 652 OG1 THR A 41 5.610 -9.927 -7.929 1.00 0.00 O ATOM 653 CG2 THR A 41 4.806 -8.873 -9.944 1.00 0.00 C ATOM 0 H THR A 41 1.621 -8.455 -8.977 1.00 0.00 H new ATOM 0 HA THR A 41 3.324 -9.449 -6.885 1.00 0.00 H new ATOM 0 HB THR A 41 4.089 -10.708 -9.081 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.850 -9.079 -7.501 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.582 -9.365 -10.530 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.919 -8.733 -10.562 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.168 -7.903 -9.603 1.00 0.00 H new ATOM 661 N LEU A 42 2.586 -6.759 -7.714 1.00 0.00 N ATOM 662 CA LEU A 42 2.792 -5.283 -7.619 1.00 0.00 C ATOM 663 C LEU A 42 2.331 -4.753 -6.257 1.00 0.00 C ATOM 664 O LEU A 42 2.061 -3.580 -6.099 1.00 0.00 O ATOM 665 CB LEU A 42 1.943 -4.690 -8.743 1.00 0.00 C ATOM 666 CG LEU A 42 2.733 -4.730 -10.052 1.00 0.00 C ATOM 667 CD1 LEU A 42 1.833 -5.241 -11.180 1.00 0.00 C ATOM 668 CD2 LEU A 42 3.224 -3.321 -10.391 1.00 0.00 C ATOM 0 H LEU A 42 1.613 -7.066 -7.712 1.00 0.00 H new ATOM 0 HA LEU A 42 3.844 -5.014 -7.714 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.015 -5.252 -8.848 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.668 -3.663 -8.503 1.00 0.00 H new ATOM 0 HG LEU A 42 3.587 -5.398 -9.940 1.00 0.00 H new ATOM 0 HD11 LEU A 42 2.398 -5.269 -12.112 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.481 -6.244 -10.939 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.978 -4.574 -11.294 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.787 -3.347 -11.324 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.369 -2.655 -10.502 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.866 -2.957 -9.589 1.00 0.00 H new ATOM 680 N SER A 43 2.252 -5.602 -5.270 1.00 0.00 N ATOM 681 CA SER A 43 1.824 -5.136 -3.920 1.00 0.00 C ATOM 682 C SER A 43 0.444 -4.472 -3.986 1.00 0.00 C ATOM 683 O SER A 43 -0.254 -4.552 -4.979 1.00 0.00 O ATOM 684 CB SER A 43 2.887 -4.120 -3.504 1.00 0.00 C ATOM 685 OG SER A 43 2.774 -3.867 -2.109 1.00 0.00 O ATOM 0 H SER A 43 2.465 -6.597 -5.339 1.00 0.00 H new ATOM 0 HA SER A 43 1.738 -5.959 -3.211 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.881 -4.501 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.761 -3.194 -4.065 1.00 0.00 H new ATOM 0 HG SER A 43 2.560 -2.922 -1.964 1.00 0.00 H new ATOM 691 N CYS A 44 0.047 -3.818 -2.925 1.00 0.00 N ATOM 692 CA CYS A 44 -1.284 -3.145 -2.911 1.00 0.00 C ATOM 693 C CYS A 44 -1.259 -1.907 -3.812 1.00 0.00 C ATOM 694 O CYS A 44 -0.221 -1.510 -4.302 1.00 0.00 O ATOM 695 CB CYS A 44 -1.506 -2.746 -1.450 1.00 0.00 C ATOM 696 SG CYS A 44 -3.225 -2.229 -1.213 1.00 0.00 S ATOM 0 H CYS A 44 0.589 -3.721 -2.066 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.080 -3.789 -3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.275 -3.586 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.831 -1.934 -1.178 1.00 0.00 H new ATOM 701 N TYR A 45 -2.388 -1.292 -4.039 1.00 0.00 N ATOM 702 CA TYR A 45 -2.409 -0.085 -4.911 1.00 0.00 C ATOM 703 C TYR A 45 -3.553 0.851 -4.514 1.00 0.00 C ATOM 704 O TYR A 45 -4.712 0.554 -4.721 1.00 0.00 O ATOM 705 CB TYR A 45 -2.625 -0.617 -6.330 1.00 0.00 C ATOM 706 CG TYR A 45 -2.558 0.519 -7.330 1.00 0.00 C ATOM 707 CD1 TYR A 45 -2.208 1.813 -6.914 1.00 0.00 C ATOM 708 CD2 TYR A 45 -2.846 0.275 -8.678 1.00 0.00 C ATOM 709 CE1 TYR A 45 -2.149 2.856 -7.845 1.00 0.00 C ATOM 710 CE2 TYR A 45 -2.786 1.320 -9.609 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.437 2.609 -9.192 1.00 0.00 C ATOM 712 OH TYR A 45 -2.377 3.639 -10.111 1.00 0.00 O ATOM 0 H TYR A 45 -3.292 -1.572 -3.660 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.488 0.491 -4.825 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -1.867 -1.364 -6.566 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.593 -1.113 -6.397 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.984 2.004 -5.875 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -3.115 -0.720 -9.001 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -1.881 3.852 -7.524 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -3.009 1.131 -10.649 1.00 0.00 H new ATOM 0 HH TYR A 45 -3.273 4.014 -10.240 1.00 0.00 H new ATOM 722 N CYS A 46 -3.233 1.985 -3.954 1.00 0.00 N ATOM 723 CA CYS A 46 -4.300 2.947 -3.555 1.00 0.00 C ATOM 724 C CYS A 46 -4.030 4.313 -4.188 1.00 0.00 C ATOM 725 O CYS A 46 -2.910 4.785 -4.218 1.00 0.00 O ATOM 726 CB CYS A 46 -4.215 3.040 -2.030 1.00 0.00 C ATOM 727 SG CYS A 46 -4.496 1.405 -1.307 1.00 0.00 S ATOM 0 H CYS A 46 -2.279 2.287 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.288 2.625 -3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.237 3.417 -1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.956 3.746 -1.657 1.00 0.00 H new ATOM 732 N GLN A 47 -5.047 4.954 -4.693 1.00 0.00 N ATOM 733 CA GLN A 47 -4.846 6.290 -5.319 1.00 0.00 C ATOM 734 C GLN A 47 -5.680 7.342 -4.583 1.00 0.00 C ATOM 735 O GLN A 47 -6.852 7.150 -4.325 1.00 0.00 O ATOM 736 CB GLN A 47 -5.336 6.134 -6.760 1.00 0.00 C ATOM 737 CG GLN A 47 -4.266 5.424 -7.591 1.00 0.00 C ATOM 738 CD GLN A 47 -4.920 4.321 -8.426 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.085 4.465 -9.622 1.00 0.00 O ATOM 740 NE2 GLN A 47 -5.305 3.220 -7.843 1.00 0.00 N ATOM 0 H GLN A 47 -6.008 4.611 -4.699 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.806 6.614 -5.277 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.264 5.563 -6.779 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.554 7.112 -7.189 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.762 6.138 -8.242 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.505 4.998 -6.937 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.167 3.099 -6.840 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.744 2.480 -8.390 1.00 0.00 H new ATOM 749 N GLY A 48 -5.089 8.453 -4.240 1.00 0.00 N ATOM 750 CA GLY A 48 -5.851 9.511 -3.519 1.00 0.00 C ATOM 751 C GLY A 48 -5.391 9.563 -2.061 1.00 0.00 C ATOM 752 O GLY A 48 -6.186 9.703 -1.153 1.00 0.00 O ATOM 0 H GLY A 48 -4.111 8.674 -4.428 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -5.693 10.478 -3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -6.920 9.302 -3.568 1.00 0.00 H new ATOM 756 N LEU A 49 -4.112 9.450 -1.832 1.00 0.00 N ATOM 757 CA LEU A 49 -3.593 9.490 -0.431 1.00 0.00 C ATOM 758 C LEU A 49 -2.624 10.666 -0.269 1.00 0.00 C ATOM 759 O LEU A 49 -2.284 11.320 -1.231 1.00 0.00 O ATOM 760 CB LEU A 49 -2.866 8.149 -0.209 1.00 0.00 C ATOM 761 CG LEU A 49 -2.364 7.567 -1.536 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.269 6.535 -1.256 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.526 6.887 -2.266 1.00 0.00 C ATOM 0 H LEU A 49 -3.401 9.331 -2.554 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.393 9.627 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.025 8.296 0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.542 7.440 0.270 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.962 8.368 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.911 6.120 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.442 7.015 -0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.674 5.734 -0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.170 6.473 -3.210 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.926 6.085 -1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.310 7.618 -2.463 1.00 0.00 H new ATOM 775 N PRO A 50 -2.210 10.899 0.949 1.00 0.00 N ATOM 776 CA PRO A 50 -1.266 12.011 1.229 1.00 0.00 C ATOM 777 C PRO A 50 0.110 11.713 0.623 1.00 0.00 C ATOM 778 O PRO A 50 0.470 10.572 0.408 1.00 0.00 O ATOM 779 CB PRO A 50 -1.202 12.052 2.755 1.00 0.00 C ATOM 780 CG PRO A 50 -1.584 10.674 3.188 1.00 0.00 C ATOM 781 CD PRO A 50 -2.570 10.165 2.170 1.00 0.00 C ATOM 0 HA PRO A 50 -1.581 12.961 0.799 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.202 12.313 3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.886 12.798 3.160 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.709 10.026 3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -2.027 10.689 4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.484 9.087 2.031 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.598 10.366 2.471 1.00 0.00 H new ATOM 789 N ASP A 51 0.876 12.732 0.340 1.00 0.00 N ATOM 790 CA ASP A 51 2.224 12.511 -0.259 1.00 0.00 C ATOM 791 C ASP A 51 3.103 11.689 0.689 1.00 0.00 C ATOM 792 O ASP A 51 4.082 11.094 0.280 1.00 0.00 O ATOM 793 CB ASP A 51 2.806 13.912 -0.451 1.00 0.00 C ATOM 794 CG ASP A 51 4.176 13.810 -1.123 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.211 13.555 -2.316 1.00 0.00 O ATOM 796 OD2 ASP A 51 5.167 13.986 -0.434 1.00 0.00 O ATOM 0 H ASP A 51 0.627 13.708 0.498 1.00 0.00 H new ATOM 0 HA ASP A 51 2.171 11.958 -1.197 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.134 14.515 -1.061 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.899 14.414 0.512 1.00 0.00 H new ATOM 801 N ASN A 52 2.766 11.650 1.947 1.00 0.00 N ATOM 802 CA ASN A 52 3.587 10.865 2.913 1.00 0.00 C ATOM 803 C ASN A 52 3.087 9.419 2.975 1.00 0.00 C ATOM 804 O ASN A 52 3.464 8.658 3.845 1.00 0.00 O ATOM 805 CB ASN A 52 3.390 11.563 4.259 1.00 0.00 C ATOM 806 CG ASN A 52 4.505 11.146 5.219 1.00 0.00 C ATOM 807 OD1 ASN A 52 4.251 10.833 6.365 1.00 0.00 O ATOM 808 ND2 ASN A 52 5.741 11.129 4.796 1.00 0.00 N ATOM 0 H ASN A 52 1.959 12.127 2.349 1.00 0.00 H new ATOM 0 HA ASN A 52 4.638 10.825 2.628 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.398 12.645 4.124 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.418 11.301 4.678 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.493 10.853 5.428 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.954 11.392 3.834 1.00 0.00 H new ATOM 815 N ALA A 53 2.240 9.034 2.059 1.00 0.00 N ATOM 816 CA ALA A 53 1.717 7.637 2.066 1.00 0.00 C ATOM 817 C ALA A 53 2.854 6.646 1.797 1.00 0.00 C ATOM 818 O ALA A 53 3.382 6.574 0.705 1.00 0.00 O ATOM 819 CB ALA A 53 0.688 7.595 0.935 1.00 0.00 C ATOM 0 H ALA A 53 1.888 9.626 1.307 1.00 0.00 H new ATOM 0 HA ALA A 53 1.279 7.363 3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.255 6.597 0.874 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -0.101 8.321 1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.175 7.838 -0.009 1.00 0.00 H new ATOM 825 N ARG A 54 3.235 5.882 2.785 1.00 0.00 N ATOM 826 CA ARG A 54 4.337 4.897 2.584 1.00 0.00 C ATOM 827 C ARG A 54 3.987 3.934 1.447 1.00 0.00 C ATOM 828 O ARG A 54 2.878 3.446 1.353 1.00 0.00 O ATOM 829 CB ARG A 54 4.443 4.145 3.911 1.00 0.00 C ATOM 830 CG ARG A 54 5.731 4.553 4.630 1.00 0.00 C ATOM 831 CD ARG A 54 6.490 3.299 5.070 1.00 0.00 C ATOM 832 NE ARG A 54 7.644 3.202 4.134 1.00 0.00 N ATOM 833 CZ ARG A 54 7.620 2.338 3.156 1.00 0.00 C ATOM 834 NH1 ARG A 54 7.560 1.060 3.416 1.00 0.00 N ATOM 835 NH2 ARG A 54 7.653 2.753 1.920 1.00 0.00 N ATOM 0 H ARG A 54 2.831 5.897 3.722 1.00 0.00 H new ATOM 0 HA ARG A 54 5.276 5.379 2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.579 4.368 4.537 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.439 3.070 3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 54 6.354 5.155 3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.496 5.171 5.496 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.826 3.383 6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.858 2.413 5.011 1.00 0.00 H new ATOM 0 HE ARG A 54 8.453 3.811 4.257 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.532 0.737 4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.541 0.384 2.652 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.698 3.752 1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.634 2.079 1.155 1.00 0.00 H new ATOM 849 N ILE A 55 4.924 3.657 0.580 1.00 0.00 N ATOM 850 CA ILE A 55 4.642 2.725 -0.551 1.00 0.00 C ATOM 851 C ILE A 55 5.938 2.062 -1.030 1.00 0.00 C ATOM 852 O ILE A 55 6.970 2.163 -0.397 1.00 0.00 O ATOM 853 CB ILE A 55 4.033 3.597 -1.655 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.780 4.930 -1.737 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.559 3.865 -1.341 1.00 0.00 C ATOM 856 CD1 ILE A 55 6.261 4.666 -1.999 1.00 0.00 C ATOM 0 H ILE A 55 5.871 4.035 0.606 1.00 0.00 H new ATOM 0 HA ILE A 55 3.967 1.920 -0.260 1.00 0.00 H new ATOM 0 HB ILE A 55 4.118 3.075 -2.608 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.362 5.545 -2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.657 5.486 -0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.127 4.485 -2.126 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.020 2.919 -1.288 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.479 4.382 -0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 55 6.795 5.615 -2.058 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.673 4.067 -1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.374 4.127 -2.940 1.00 0.00 H new ATOM 868 N LYS A 56 5.887 1.376 -2.140 1.00 0.00 N ATOM 869 CA LYS A 56 7.108 0.695 -2.660 1.00 0.00 C ATOM 870 C LYS A 56 8.292 1.665 -2.700 1.00 0.00 C ATOM 871 O LYS A 56 8.515 2.350 -3.679 1.00 0.00 O ATOM 872 CB LYS A 56 6.738 0.245 -4.074 1.00 0.00 C ATOM 873 CG LYS A 56 6.328 1.461 -4.905 1.00 0.00 C ATOM 874 CD LYS A 56 5.254 1.049 -5.915 1.00 0.00 C ATOM 875 CE LYS A 56 5.716 1.403 -7.330 1.00 0.00 C ATOM 876 NZ LYS A 56 6.161 0.112 -7.925 1.00 0.00 N ATOM 0 H LYS A 56 5.050 1.258 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 56 7.409 -0.140 -2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.585 -0.259 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.921 -0.475 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.948 2.248 -4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 56 7.195 1.869 -5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 56 5.063 -0.022 -5.841 1.00 0.00 H new ATOM 0 HD3 LYS A 56 4.316 1.556 -5.690 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.907 1.847 -7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 56 6.529 2.129 -7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.493 0.274 -8.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 6.937 -0.283 -7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 5.365 -0.557 -7.938 1.00 0.00 H new ATOM 890 N ARG A 57 9.058 1.723 -1.646 1.00 0.00 N ATOM 891 CA ARG A 57 10.232 2.640 -1.627 1.00 0.00 C ATOM 892 C ARG A 57 11.520 1.838 -1.430 1.00 0.00 C ATOM 893 O ARG A 57 12.611 2.370 -1.491 1.00 0.00 O ATOM 894 CB ARG A 57 9.992 3.573 -0.441 1.00 0.00 C ATOM 895 CG ARG A 57 10.766 4.876 -0.653 1.00 0.00 C ATOM 896 CD ARG A 57 11.021 5.548 0.699 1.00 0.00 C ATOM 897 NE ARG A 57 10.814 7.001 0.448 1.00 0.00 N ATOM 898 CZ ARG A 57 9.665 7.554 0.723 1.00 0.00 C ATOM 899 NH1 ARG A 57 8.555 6.925 0.447 1.00 0.00 N ATOM 900 NH2 ARG A 57 9.625 8.736 1.275 1.00 0.00 N ATOM 0 H ARG A 57 8.922 1.175 -0.797 1.00 0.00 H new ATOM 0 HA ARG A 57 10.340 3.193 -2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.927 3.782 -0.339 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.313 3.093 0.484 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.713 4.671 -1.153 1.00 0.00 H new ATOM 0 HG3 ARG A 57 10.201 5.545 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 57 10.335 5.177 1.461 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.032 5.348 1.055 1.00 0.00 H new ATOM 0 HE ARG A 57 11.571 7.564 0.061 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.586 6.001 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 57 7.657 7.358 0.662 1.00 0.00 H new ATOM 0 HH21 ARG A 57 10.492 9.227 1.491 1.00 0.00 H new ATOM 0 HH22 ARG A 57 8.727 9.168 1.490 1.00 0.00 H new ATOM 914 N SER A 58 11.401 0.559 -1.197 1.00 0.00 N ATOM 915 CA SER A 58 12.617 -0.281 -0.999 1.00 0.00 C ATOM 916 C SER A 58 12.663 -1.394 -2.051 1.00 0.00 C ATOM 917 O SER A 58 11.807 -1.487 -2.907 1.00 0.00 O ATOM 918 CB SER A 58 12.467 -0.869 0.402 1.00 0.00 C ATOM 919 OG SER A 58 12.345 0.188 1.344 1.00 0.00 O ATOM 0 H SER A 58 10.514 0.059 -1.135 1.00 0.00 H new ATOM 0 HA SER A 58 13.539 0.291 -1.102 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.589 -1.514 0.446 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.331 -1.489 0.643 1.00 0.00 H new ATOM 0 HG SER A 58 12.247 -0.186 2.244 1.00 0.00 H new ATOM 925 N GLY A 59 13.657 -2.237 -1.994 1.00 0.00 N ATOM 926 CA GLY A 59 13.757 -3.339 -2.991 1.00 0.00 C ATOM 927 C GLY A 59 13.701 -4.688 -2.272 1.00 0.00 C ATOM 928 O GLY A 59 13.131 -5.641 -2.764 1.00 0.00 O ATOM 0 H GLY A 59 14.404 -2.210 -1.300 1.00 0.00 H new ATOM 0 HA2 GLY A 59 12.943 -3.266 -3.712 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.688 -3.253 -3.551 1.00 0.00 H new ATOM 932 N ARG A 60 14.292 -4.779 -1.112 1.00 0.00 N ATOM 933 CA ARG A 60 14.272 -6.070 -0.365 1.00 0.00 C ATOM 934 C ARG A 60 13.864 -5.837 1.092 1.00 0.00 C ATOM 935 O ARG A 60 14.035 -4.762 1.633 1.00 0.00 O ATOM 936 CB ARG A 60 15.706 -6.600 -0.449 1.00 0.00 C ATOM 937 CG ARG A 60 16.601 -5.823 0.521 1.00 0.00 C ATOM 938 CD ARG A 60 18.051 -5.881 0.036 1.00 0.00 C ATOM 939 NE ARG A 60 18.837 -6.315 1.224 1.00 0.00 N ATOM 940 CZ ARG A 60 19.005 -7.586 1.466 1.00 0.00 C ATOM 941 NH1 ARG A 60 18.143 -8.230 2.205 1.00 0.00 N ATOM 942 NH2 ARG A 60 20.035 -8.214 0.969 1.00 0.00 N ATOM 0 H ARG A 60 14.787 -4.017 -0.649 1.00 0.00 H new ATOM 0 HA ARG A 60 13.553 -6.776 -0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 60 15.726 -7.662 -0.206 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.082 -6.499 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 60 16.270 -4.787 0.587 1.00 0.00 H new ATOM 0 HG3 ARG A 60 16.524 -6.247 1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 60 18.163 -6.584 -0.790 1.00 0.00 H new ATOM 0 HD3 ARG A 60 18.386 -4.909 -0.325 1.00 0.00 H new ATOM 0 HE ARG A 60 19.244 -5.619 1.848 1.00 0.00 H new ATOM 0 HH11 ARG A 60 17.337 -7.740 2.594 1.00 0.00 H new ATOM 0 HH12 ARG A 60 18.275 -9.224 2.394 1.00 0.00 H new ATOM 0 HH21 ARG A 60 20.709 -7.711 0.391 1.00 0.00 H new ATOM 0 HH22 ARG A 60 20.166 -9.208 1.158 1.00 0.00 H new ATOM 956 N CYS A 61 13.329 -6.840 1.732 1.00 0.00 N ATOM 957 CA CYS A 61 12.912 -6.687 3.154 1.00 0.00 C ATOM 958 C CYS A 61 13.990 -5.939 3.947 1.00 0.00 C ATOM 959 O CYS A 61 15.095 -6.418 4.113 1.00 0.00 O ATOM 960 CB CYS A 61 12.763 -8.118 3.671 1.00 0.00 C ATOM 961 SG CYS A 61 12.345 -8.084 5.430 1.00 0.00 S ATOM 0 H CYS A 61 13.162 -7.762 1.330 1.00 0.00 H new ATOM 0 HA CYS A 61 11.991 -6.114 3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 61 11.986 -8.639 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.690 -8.670 3.517 1.00 0.00 H new ATOM 966 N ARG A 62 13.678 -4.770 4.437 1.00 0.00 N ATOM 967 CA ARG A 62 14.683 -3.993 5.217 1.00 0.00 C ATOM 968 C ARG A 62 14.573 -4.329 6.707 1.00 0.00 C ATOM 969 O ARG A 62 14.530 -3.452 7.548 1.00 0.00 O ATOM 970 CB ARG A 62 14.326 -2.526 4.972 1.00 0.00 C ATOM 971 CG ARG A 62 15.448 -1.851 4.181 1.00 0.00 C ATOM 972 CD ARG A 62 16.217 -0.897 5.098 1.00 0.00 C ATOM 973 NE ARG A 62 15.785 0.465 4.682 1.00 0.00 N ATOM 974 CZ ARG A 62 14.541 0.828 4.827 1.00 0.00 C ATOM 975 NH1 ARG A 62 13.990 0.815 6.009 1.00 0.00 N ATOM 976 NH2 ARG A 62 13.845 1.203 3.787 1.00 0.00 N ATOM 0 H ARG A 62 12.769 -4.319 4.331 1.00 0.00 H new ATOM 0 HA ARG A 62 15.705 -4.221 4.915 1.00 0.00 H new ATOM 0 HB2 ARG A 62 13.387 -2.456 4.423 1.00 0.00 H new ATOM 0 HB3 ARG A 62 14.178 -2.013 5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 62 16.123 -2.603 3.773 1.00 0.00 H new ATOM 0 HG3 ARG A 62 15.032 -1.303 3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 62 15.983 -1.083 6.146 1.00 0.00 H new ATOM 0 HD3 ARG A 62 17.294 -1.022 4.984 1.00 0.00 H new ATOM 0 HE ARG A 62 16.462 1.115 4.283 1.00 0.00 H new ATOM 0 HH11 ARG A 62 14.532 0.521 6.821 1.00 0.00 H new ATOM 0 HH12 ARG A 62 13.017 1.099 6.121 1.00 0.00 H new ATOM 0 HH21 ARG A 62 14.275 1.212 2.862 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.872 1.487 3.900 1.00 0.00 H new ATOM 990 N ALA A 63 14.528 -5.589 7.040 1.00 0.00 N ATOM 991 CA ALA A 63 14.421 -5.978 8.477 1.00 0.00 C ATOM 992 C ALA A 63 14.505 -7.501 8.619 1.00 0.00 C ATOM 993 CB ALA A 63 13.048 -5.473 8.923 1.00 0.00 C ATOM 0 H ALA A 63 14.561 -6.367 6.381 1.00 0.00 H new ATOM 0 HA ALA A 63 15.225 -5.557 9.080 1.00 0.00 H new ATOM 0 HB1 ALA A 63 12.892 -5.721 9.973 1.00 0.00 H new ATOM 0 HB2 ALA A 63 12.999 -4.392 8.795 1.00 0.00 H new ATOM 0 HB3 ALA A 63 12.273 -5.946 8.320 1.00 0.00 H new