USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 493 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 Single : A 0 MET CE :methyl -161:sc= -0.0533 (180deg=-0.887) USER MOD Single : A 0 MET N :NH3+ -135:sc=-0.00146 (180deg=-0.559) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.97 K(o=2,f=-7.9!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0645) USER MOD Single : A 19 ASN : amide:sc= -0.197 K(o=-0.2,f=-3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -161:sc= -0.315 (180deg=-1.17) USER MOD Single : A 26 MET CE :methyl -164:sc= 0 (180deg=-0.141) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0263 (180deg=-0.319) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.762 K(o=0.76,f=-3.6!) USER MOD Single : A 46 SER OG : rot -44:sc= 1.46 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.0306 K(o=0.031,f=-3.6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.27 USER MOD Single : A 60 ASN : amide:sc= -3.07! C(o=-3.1!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -11.878 10.968 2.094 1.00 0.00 N ATOM 2 CA MET A 0 -11.022 10.894 0.924 1.00 0.00 C ATOM 3 C MET A 0 -11.207 9.562 0.193 1.00 0.00 C ATOM 4 O MET A 0 -12.289 8.980 0.221 1.00 0.00 O ATOM 5 CB MET A 0 -9.562 11.084 1.329 1.00 0.00 C ATOM 6 CG MET A 0 -9.271 12.400 2.037 1.00 0.00 C ATOM 7 SD MET A 0 -9.504 13.833 0.965 1.00 0.00 S ATOM 8 CE MET A 0 -8.145 13.621 -0.182 1.00 0.00 C ATOM 0 H1 MET A 0 -12.339 11.900 2.129 1.00 0.00 H new ATOM 0 H2 MET A 0 -12.603 10.225 2.041 1.00 0.00 H new ATOM 0 H3 MET A 0 -11.306 10.833 2.952 1.00 0.00 H new ATOM 0 HA MET A 0 -11.305 11.694 0.240 1.00 0.00 H new ATOM 0 HB2 MET A 0 -9.269 10.262 1.982 1.00 0.00 H new ATOM 0 HB3 MET A 0 -8.939 11.020 0.437 1.00 0.00 H new ATOM 0 HG2 MET A 0 -9.922 12.492 2.906 1.00 0.00 H new ATOM 0 HG3 MET A 0 -8.245 12.390 2.406 1.00 0.00 H new ATOM 0 HE1 MET A 0 -7.941 14.567 -0.683 1.00 0.00 H new ATOM 0 HE2 MET A 0 -7.257 13.299 0.362 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.409 12.867 -0.924 1.00 0.00 H new ATOM 21 N LEU A 1 -10.132 9.119 -0.444 1.00 0.00 N ATOM 22 CA LEU A 1 -10.162 7.867 -1.181 1.00 0.00 C ATOM 23 C LEU A 1 -10.125 6.699 -0.194 1.00 0.00 C ATOM 24 O LEU A 1 -10.121 6.906 1.019 1.00 0.00 O ATOM 25 CB LEU A 1 -8.990 7.793 -2.166 1.00 0.00 C ATOM 26 CG LEU A 1 -8.998 8.856 -3.272 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.721 8.762 -4.096 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.223 8.666 -4.152 1.00 0.00 C ATOM 0 H LEU A 1 -9.235 9.605 -0.465 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.083 7.810 -1.761 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.059 7.882 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -8.989 6.807 -2.631 1.00 0.00 H new ATOM 0 HG LEU A 1 -9.041 9.848 -2.822 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.736 9.521 -4.879 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.858 8.924 -3.450 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.653 7.774 -4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.228 9.422 -4.937 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.197 7.674 -4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.124 8.766 -3.547 1.00 0.00 H new ATOM 40 N LYS A 2 -10.098 5.497 -0.749 1.00 0.00 N ATOM 41 CA LYS A 2 -10.082 4.295 0.065 1.00 0.00 C ATOM 42 C LYS A 2 -8.973 3.363 -0.427 1.00 0.00 C ATOM 43 O LYS A 2 -8.835 3.138 -1.628 1.00 0.00 O ATOM 44 CB LYS A 2 -11.440 3.591 0.022 1.00 0.00 C ATOM 45 CG LYS A 2 -11.976 3.342 -1.382 1.00 0.00 C ATOM 46 CD LYS A 2 -13.334 2.658 -1.343 1.00 0.00 C ATOM 47 CE LYS A 2 -13.872 2.413 -2.746 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.237 1.823 -2.723 1.00 0.00 N ATOM 0 H LYS A 2 -10.087 5.330 -1.755 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.884 4.570 1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.357 2.636 0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.164 4.191 0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.059 4.289 -1.915 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.271 2.724 -1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.250 1.709 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.038 3.275 -0.784 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.893 3.354 -3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.197 1.745 -3.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.566 1.672 -3.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.213 0.913 -2.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.887 2.471 -2.234 1.00 0.00 H new ATOM 61 N CYS A 3 -8.212 2.845 0.526 1.00 0.00 N ATOM 62 CA CYS A 3 -7.193 1.857 0.215 1.00 0.00 C ATOM 63 C CYS A 3 -7.444 0.621 1.081 1.00 0.00 C ATOM 64 O CYS A 3 -8.228 0.669 2.028 1.00 0.00 O ATOM 65 CB CYS A 3 -5.784 2.418 0.414 1.00 0.00 C ATOM 66 SG CYS A 3 -5.400 3.904 -0.579 1.00 0.00 S ATOM 0 H CYS A 3 -8.281 3.091 1.514 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.258 1.581 -0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.650 2.659 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.061 1.639 0.171 1.00 0.00 H new ATOM 71 N ASN A 4 -6.763 -0.459 0.726 1.00 0.00 N ATOM 72 CA ASN A 4 -7.036 -1.750 1.335 1.00 0.00 C ATOM 73 C ASN A 4 -6.061 -1.981 2.490 1.00 0.00 C ATOM 74 O ASN A 4 -4.892 -1.606 2.405 1.00 0.00 O ATOM 75 CB ASN A 4 -6.956 -2.879 0.323 1.00 0.00 C ATOM 76 CG ASN A 4 -8.119 -2.922 -0.629 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.243 -2.537 -0.286 1.00 0.00 O ATOM 78 ND2 ASN A 4 -7.874 -3.465 -1.794 1.00 0.00 N ATOM 0 H ASN A 4 -6.023 -0.466 0.024 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.056 -1.743 1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.034 -2.778 -0.249 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.898 -3.829 0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.629 -3.587 -2.469 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.928 -3.766 -2.028 1.00 0.00 H new ATOM 85 N LYS A 5 -6.576 -2.597 3.544 1.00 0.00 N ATOM 86 CA LYS A 5 -5.732 -3.031 4.643 1.00 0.00 C ATOM 87 C LYS A 5 -5.023 -4.332 4.251 1.00 0.00 C ATOM 88 O LYS A 5 -5.229 -4.848 3.155 1.00 0.00 O ATOM 89 CB LYS A 5 -6.555 -3.225 5.917 1.00 0.00 C ATOM 90 CG LYS A 5 -7.218 -1.956 6.437 1.00 0.00 C ATOM 91 CD LYS A 5 -8.110 -2.248 7.634 1.00 0.00 C ATOM 92 CE LYS A 5 -7.295 -2.719 8.830 1.00 0.00 C ATOM 93 NZ LYS A 5 -8.153 -2.987 10.017 1.00 0.00 N ATOM 0 H LYS A 5 -7.568 -2.806 3.660 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.986 -2.263 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.326 -3.972 5.727 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.907 -3.627 6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.453 -1.233 6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.809 -1.501 5.643 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.668 -1.351 7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.842 -3.010 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.751 -3.625 8.564 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.552 -1.963 9.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.560 -3.305 10.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.653 -2.116 10.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.846 -3.727 9.784 1.00 0.00 H new ATOM 106 N LEU A 6 -4.202 -4.820 5.171 1.00 0.00 N ATOM 107 CA LEU A 6 -3.641 -6.152 5.038 1.00 0.00 C ATOM 108 C LEU A 6 -4.769 -7.155 4.792 1.00 0.00 C ATOM 109 O LEU A 6 -4.623 -8.075 3.989 1.00 0.00 O ATOM 110 CB LEU A 6 -2.774 -6.490 6.253 1.00 0.00 C ATOM 111 CG LEU A 6 -2.115 -7.872 6.245 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.207 -8.040 5.025 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.368 -8.133 7.554 1.00 0.00 C ATOM 0 H LEU A 6 -3.913 -4.316 6.010 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.977 -6.201 4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.991 -5.737 6.336 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.391 -6.409 7.148 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.901 -8.623 6.168 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.752 -9.030 5.044 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.796 -7.929 4.115 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.425 -7.281 5.046 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.910 -9.121 7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.593 -7.378 7.687 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.068 -8.086 8.388 1.00 0.00 H new ATOM 125 N VAL A 7 -5.869 -6.943 5.499 1.00 0.00 N ATOM 126 CA VAL A 7 -7.085 -7.697 5.235 1.00 0.00 C ATOM 127 C VAL A 7 -7.775 -7.125 3.995 1.00 0.00 C ATOM 128 O VAL A 7 -8.128 -5.947 3.964 1.00 0.00 O ATOM 129 CB VAL A 7 -8.052 -7.662 6.433 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.337 -8.407 6.100 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.396 -8.261 7.667 1.00 0.00 C ATOM 0 H VAL A 7 -5.945 -6.261 6.254 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.808 -8.738 5.066 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.299 -6.622 6.646 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.010 -8.373 6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.818 -7.937 5.242 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.105 -9.445 5.862 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.095 -8.227 8.503 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.120 -9.296 7.466 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.502 -7.689 7.918 1.00 0.00 H new ATOM 141 N PRO A 8 -7.952 -8.009 2.978 1.00 0.00 N ATOM 142 CA PRO A 8 -8.324 -7.554 1.648 1.00 0.00 C ATOM 143 C PRO A 8 -9.825 -7.268 1.568 1.00 0.00 C ATOM 144 O PRO A 8 -10.315 -6.786 0.546 1.00 0.00 O ATOM 145 CB PRO A 8 -7.902 -8.705 0.730 1.00 0.00 C ATOM 146 CG PRO A 8 -7.930 -9.910 1.607 1.00 0.00 C ATOM 147 CD PRO A 8 -7.490 -9.426 2.963 1.00 0.00 C ATOM 0 HA PRO A 8 -7.844 -6.617 1.367 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.585 -8.811 -0.113 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.908 -8.538 0.316 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.930 -10.342 1.649 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.263 -10.686 1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.944 -10.007 3.766 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.410 -9.500 3.087 1.00 0.00 H new ATOM 155 N ILE A 9 -10.515 -7.579 2.657 1.00 0.00 N ATOM 156 CA ILE A 9 -11.949 -7.361 2.721 1.00 0.00 C ATOM 157 C ILE A 9 -12.243 -6.221 3.698 1.00 0.00 C ATOM 158 O ILE A 9 -13.359 -6.104 4.203 1.00 0.00 O ATOM 159 CB ILE A 9 -12.704 -8.630 3.156 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.239 -9.078 4.544 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.504 -9.743 2.140 1.00 0.00 C ATOM 162 CD1 ILE A 9 -13.121 -10.130 5.174 1.00 0.00 C ATOM 0 H ILE A 9 -10.106 -7.980 3.501 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.297 -7.100 1.722 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.768 -8.400 3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.224 -9.467 4.468 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.200 -8.209 5.201 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.045 -10.632 2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.882 -9.422 1.169 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.442 -9.974 2.058 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.727 -10.396 6.155 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -14.133 -9.739 5.283 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.141 -11.016 4.539 1.00 0.00 H new ATOM 174 N ALA A 10 -11.224 -5.407 3.934 1.00 0.00 N ATOM 175 CA ALA A 10 -11.379 -4.240 4.784 1.00 0.00 C ATOM 176 C ALA A 10 -10.519 -3.099 4.238 1.00 0.00 C ATOM 177 O ALA A 10 -9.343 -3.295 3.936 1.00 0.00 O ATOM 178 CB ALA A 10 -11.017 -4.606 6.225 1.00 0.00 C ATOM 0 H ALA A 10 -10.287 -5.534 3.551 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.415 -3.900 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.133 -3.730 6.863 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.676 -5.400 6.575 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.983 -4.949 6.265 1.00 0.00 H new ATOM 184 N TYR A 11 -11.138 -1.933 4.130 1.00 0.00 N ATOM 185 CA TYR A 11 -10.443 -0.760 3.628 1.00 0.00 C ATOM 186 C TYR A 11 -10.391 0.342 4.687 1.00 0.00 C ATOM 187 O TYR A 11 -11.194 0.351 5.619 1.00 0.00 O ATOM 188 CB TYR A 11 -11.123 -0.242 2.358 1.00 0.00 C ATOM 189 CG TYR A 11 -12.553 0.204 2.566 1.00 0.00 C ATOM 190 CD1 TYR A 11 -12.849 1.521 2.890 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.604 -0.691 2.436 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.153 1.934 3.082 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.912 -0.290 2.625 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.183 1.025 2.948 1.00 0.00 C ATOM 195 OH TYR A 11 -16.484 1.429 3.136 1.00 0.00 O ATOM 0 H TYR A 11 -12.114 -1.775 4.382 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.420 -1.050 3.388 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.546 0.594 1.964 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.104 -1.027 1.602 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.046 2.235 2.994 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.396 -1.720 2.182 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.365 2.962 3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.718 -1.001 2.521 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.086 0.667 3.003 1.00 0.00 H new ATOM 205 N LYS A 12 -9.438 1.245 4.508 1.00 0.00 N ATOM 206 CA LYS A 12 -9.360 2.426 5.350 1.00 0.00 C ATOM 207 C LYS A 12 -9.535 3.676 4.485 1.00 0.00 C ATOM 208 O LYS A 12 -9.158 3.682 3.315 1.00 0.00 O ATOM 209 CB LYS A 12 -8.030 2.471 6.104 1.00 0.00 C ATOM 210 CG LYS A 12 -7.849 1.357 7.128 1.00 0.00 C ATOM 211 CD LYS A 12 -6.419 1.306 7.644 1.00 0.00 C ATOM 212 CE LYS A 12 -6.136 2.446 8.610 1.00 0.00 C ATOM 213 NZ LYS A 12 -4.798 2.316 9.248 1.00 0.00 N ATOM 0 H LYS A 12 -8.714 1.182 3.792 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.158 2.388 6.092 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.215 2.420 5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.946 3.432 6.612 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.533 1.512 7.962 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.109 0.400 6.676 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.245 0.353 8.143 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.726 1.358 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.193 3.395 8.077 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.905 2.467 9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.645 3.113 9.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.751 1.422 9.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.061 2.322 8.514 1.00 0.00 H new ATOM 226 N THR A 13 -10.107 4.704 5.094 1.00 0.00 N ATOM 227 CA THR A 13 -10.213 5.997 4.441 1.00 0.00 C ATOM 228 C THR A 13 -8.859 6.711 4.451 1.00 0.00 C ATOM 229 O THR A 13 -8.192 6.770 5.482 1.00 0.00 O ATOM 230 CB THR A 13 -11.269 6.890 5.119 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.537 6.223 5.113 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.396 8.217 4.387 1.00 0.00 C ATOM 0 H THR A 13 -10.502 4.667 6.034 1.00 0.00 H new ATOM 0 HA THR A 13 -10.525 5.818 3.412 1.00 0.00 H new ATOM 0 HB THR A 13 -10.955 7.082 6.145 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.208 6.791 5.546 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.147 8.834 4.880 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.436 8.733 4.400 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.697 8.036 3.355 1.00 0.00 H new ATOM 240 N CYS A 14 -8.494 7.234 3.289 1.00 0.00 N ATOM 241 CA CYS A 14 -7.194 7.861 3.126 1.00 0.00 C ATOM 242 C CYS A 14 -7.200 9.185 3.893 1.00 0.00 C ATOM 243 O CYS A 14 -8.245 9.816 4.042 1.00 0.00 O ATOM 244 CB CYS A 14 -6.839 8.058 1.651 1.00 0.00 C ATOM 245 SG CYS A 14 -6.524 6.512 0.725 1.00 0.00 S ATOM 0 H CYS A 14 -9.076 7.236 2.452 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.421 7.209 3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.652 8.597 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.954 8.691 1.586 1.00 0.00 H new ATOM 250 N PRO A 15 -5.990 9.578 4.372 1.00 0.00 N ATOM 251 CA PRO A 15 -5.815 10.882 4.988 1.00 0.00 C ATOM 252 C PRO A 15 -5.838 11.993 3.936 1.00 0.00 C ATOM 253 O PRO A 15 -5.539 11.753 2.769 1.00 0.00 O ATOM 254 CB PRO A 15 -4.460 10.780 5.695 1.00 0.00 C ATOM 255 CG PRO A 15 -3.661 9.859 4.838 1.00 0.00 C ATOM 256 CD PRO A 15 -4.645 8.846 4.315 1.00 0.00 C ATOM 0 HA PRO A 15 -6.616 11.137 5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.983 11.756 5.781 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.568 10.388 6.706 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.181 10.399 4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.868 9.378 5.411 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.400 8.538 3.298 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.654 7.944 4.927 1.00 0.00 H new ATOM 264 N GLU A 16 -6.201 13.184 4.389 1.00 0.00 N ATOM 265 CA GLU A 16 -6.257 14.336 3.504 1.00 0.00 C ATOM 266 C GLU A 16 -4.888 14.584 2.867 1.00 0.00 C ATOM 267 O GLU A 16 -3.870 14.589 3.559 1.00 0.00 O ATOM 268 CB GLU A 16 -6.725 15.578 4.266 1.00 0.00 C ATOM 269 CG GLU A 16 -6.858 16.828 3.410 1.00 0.00 C ATOM 270 CD GLU A 16 -7.370 17.990 4.214 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.628 17.813 5.380 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.397 19.081 3.694 1.00 0.00 O ATOM 0 H GLU A 16 -6.459 13.377 5.357 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.977 14.128 2.712 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.689 15.364 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.022 15.779 5.075 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.889 17.080 2.979 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.535 16.632 2.579 1.00 0.00 H new ATOM 280 N GLY A 17 -4.907 14.783 1.557 1.00 0.00 N ATOM 281 CA GLY A 17 -3.691 15.110 0.833 1.00 0.00 C ATOM 282 C GLY A 17 -3.073 13.858 0.205 1.00 0.00 C ATOM 283 O GLY A 17 -2.204 13.959 -0.660 1.00 0.00 O ATOM 0 H GLY A 17 -5.745 14.724 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.912 15.840 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.974 15.573 1.510 1.00 0.00 H new ATOM 287 N LYS A 18 -3.549 12.711 0.662 1.00 0.00 N ATOM 288 CA LYS A 18 -3.108 11.442 0.103 1.00 0.00 C ATOM 289 C LYS A 18 -4.121 10.973 -0.944 1.00 0.00 C ATOM 290 O LYS A 18 -5.310 11.269 -0.838 1.00 0.00 O ATOM 291 CB LYS A 18 -2.939 10.392 1.203 1.00 0.00 C ATOM 292 CG LYS A 18 -1.720 10.602 2.090 1.00 0.00 C ATOM 293 CD LYS A 18 -1.706 11.999 2.691 1.00 0.00 C ATOM 294 CE LYS A 18 -0.687 12.110 3.815 1.00 0.00 C ATOM 295 NZ LYS A 18 0.682 11.743 3.364 1.00 0.00 N ATOM 0 H LYS A 18 -4.235 12.631 1.412 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.137 11.579 -0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.832 10.391 1.828 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.872 9.407 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.717 9.860 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.812 10.446 1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.474 12.728 1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.698 12.243 3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.681 13.130 4.199 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.984 11.461 4.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.371 12.007 4.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.729 10.717 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.904 12.247 2.482 1.00 0.00 H new ATOM 308 N ASN A 19 -3.612 10.248 -1.929 1.00 0.00 N ATOM 309 CA ASN A 19 -4.410 9.904 -3.094 1.00 0.00 C ATOM 310 C ASN A 19 -4.166 8.437 -3.459 1.00 0.00 C ATOM 311 O ASN A 19 -5.111 7.690 -3.706 1.00 0.00 O ATOM 312 CB ASN A 19 -4.109 10.813 -4.272 1.00 0.00 C ATOM 313 CG ASN A 19 -4.936 10.516 -5.492 1.00 0.00 C ATOM 314 OD1 ASN A 19 -4.770 9.477 -6.141 1.00 0.00 O ATOM 315 ND2 ASN A 19 -5.768 11.460 -5.853 1.00 0.00 N ATOM 0 H ASN A 19 -2.657 9.889 -1.945 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.462 10.046 -2.847 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.277 11.848 -3.973 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.054 10.723 -4.529 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.317 11.357 -6.706 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.867 12.299 -5.281 1.00 0.00 H new ATOM 322 N LEU A 20 -2.891 8.073 -3.482 1.00 0.00 N ATOM 323 CA LEU A 20 -2.490 6.797 -4.052 1.00 0.00 C ATOM 324 C LEU A 20 -2.613 5.707 -2.988 1.00 0.00 C ATOM 325 O LEU A 20 -2.578 5.994 -1.792 1.00 0.00 O ATOM 326 CB LEU A 20 -1.057 6.876 -4.595 1.00 0.00 C ATOM 327 CG LEU A 20 -0.785 8.043 -5.553 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.674 8.032 -5.987 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.707 7.937 -6.759 1.00 0.00 C ATOM 0 H LEU A 20 -2.124 8.638 -3.116 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.147 6.552 -4.887 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.370 6.951 -3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.829 5.943 -5.110 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.982 8.986 -5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.858 8.864 -6.667 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.315 8.131 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.896 7.093 -6.494 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.513 8.766 -7.439 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.524 6.994 -7.275 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.745 7.974 -6.428 1.00 0.00 H new ATOM 341 N CYS A 21 -2.756 4.476 -3.461 1.00 0.00 N ATOM 342 CA CYS A 21 -2.783 3.330 -2.568 1.00 0.00 C ATOM 343 C CYS A 21 -1.485 2.542 -2.759 1.00 0.00 C ATOM 344 O CYS A 21 -1.103 2.233 -3.888 1.00 0.00 O ATOM 345 CB CYS A 21 -4.019 2.460 -2.803 1.00 0.00 C ATOM 346 SG CYS A 21 -5.617 3.294 -2.488 1.00 0.00 S ATOM 0 H CYS A 21 -2.854 4.248 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.851 3.671 -1.535 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.007 2.107 -3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.953 1.579 -2.164 1.00 0.00 H new ATOM 351 N TYR A 22 -0.843 2.240 -1.641 1.00 0.00 N ATOM 352 CA TYR A 22 0.458 1.594 -1.675 1.00 0.00 C ATOM 353 C TYR A 22 0.423 0.251 -0.943 1.00 0.00 C ATOM 354 O TYR A 22 -0.369 0.062 -0.020 1.00 0.00 O ATOM 355 CB TYR A 22 1.522 2.506 -1.058 1.00 0.00 C ATOM 356 CG TYR A 22 1.518 2.517 0.455 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.262 1.595 1.175 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.771 3.451 1.157 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.263 1.600 2.557 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.763 3.466 2.538 1.00 0.00 C ATOM 361 CZ TYR A 22 1.511 2.539 3.235 1.00 0.00 C ATOM 362 OH TYR A 22 1.508 2.549 4.611 1.00 0.00 O ATOM 0 H TYR A 22 -1.200 2.431 -0.705 1.00 0.00 H new ATOM 0 HA TYR A 22 0.715 1.407 -2.718 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.505 2.189 -1.407 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.369 3.523 -1.419 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.851 0.860 0.647 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.186 4.179 0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.848 0.875 3.103 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.175 4.199 3.070 1.00 0.00 H new ATOM 0 HH TYR A 22 0.930 3.272 4.932 1.00 0.00 H new ATOM 372 N LYS A 23 1.292 -0.648 -1.382 1.00 0.00 N ATOM 373 CA LYS A 23 1.499 -1.898 -0.671 1.00 0.00 C ATOM 374 C LYS A 23 2.998 -2.156 -0.525 1.00 0.00 C ATOM 375 O LYS A 23 3.780 -1.823 -1.415 1.00 0.00 O ATOM 376 CB LYS A 23 0.819 -3.058 -1.401 1.00 0.00 C ATOM 377 CG LYS A 23 1.295 -3.267 -2.832 1.00 0.00 C ATOM 378 CD LYS A 23 0.656 -4.499 -3.455 1.00 0.00 C ATOM 379 CE LYS A 23 -0.854 -4.492 -3.272 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.506 -5.624 -3.983 1.00 0.00 N ATOM 0 H LYS A 23 1.861 -0.535 -2.221 1.00 0.00 H new ATOM 0 HA LYS A 23 1.051 -1.822 0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.989 -3.975 -0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.257 -2.884 -1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.053 -2.388 -3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.380 -3.372 -2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.895 -4.537 -4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.075 -5.397 -3.001 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.091 -4.547 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.260 -3.550 -3.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.534 -5.582 -3.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.302 -5.558 -5.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.138 -6.524 -3.613 1.00 0.00 H new ATOM 393 N MET A 24 3.358 -2.745 0.606 1.00 0.00 N ATOM 394 CA MET A 24 4.757 -2.999 0.907 1.00 0.00 C ATOM 395 C MET A 24 5.048 -4.502 0.936 1.00 0.00 C ATOM 396 O MET A 24 4.263 -5.279 1.478 1.00 0.00 O ATOM 397 CB MET A 24 5.132 -2.355 2.241 1.00 0.00 C ATOM 398 CG MET A 24 4.972 -0.842 2.277 1.00 0.00 C ATOM 399 SD MET A 24 5.737 -0.097 3.730 1.00 0.00 S ATOM 400 CE MET A 24 4.678 -0.726 5.030 1.00 0.00 C ATOM 0 H MET A 24 2.704 -3.054 1.326 1.00 0.00 H new ATOM 0 HA MET A 24 5.364 -2.555 0.118 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.516 -2.792 3.027 1.00 0.00 H new ATOM 0 HB3 MET A 24 6.168 -2.604 2.472 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.414 -0.412 1.378 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.911 -0.592 2.261 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.794 -0.112 5.923 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.639 -0.694 4.701 1.00 0.00 H new ATOM 0 HE3 MET A 24 4.955 -1.755 5.259 1.00 0.00 H new ATOM 410 N PHE A 25 6.179 -4.863 0.349 1.00 0.00 N ATOM 411 CA PHE A 25 6.649 -6.237 0.415 1.00 0.00 C ATOM 412 C PHE A 25 7.941 -6.338 1.227 1.00 0.00 C ATOM 413 O PHE A 25 8.561 -5.323 1.541 1.00 0.00 O ATOM 414 CB PHE A 25 6.928 -6.681 -1.023 1.00 0.00 C ATOM 415 CG PHE A 25 5.700 -6.659 -1.932 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.023 -7.810 -2.191 1.00 0.00 C ATOM 417 CD2 PHE A 25 5.283 -5.487 -2.484 1.00 0.00 C ATOM 418 CE1 PHE A 25 3.882 -7.789 -3.036 1.00 0.00 C ATOM 419 CE2 PHE A 25 4.142 -5.466 -3.329 1.00 0.00 C ATOM 420 CZ PHE A 25 3.465 -6.616 -3.586 1.00 0.00 C ATOM 0 H PHE A 25 6.783 -4.229 -0.174 1.00 0.00 H new ATOM 0 HA PHE A 25 5.900 -6.864 0.898 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.694 -6.034 -1.450 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.337 -7.691 -1.007 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.354 -8.741 -1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.820 -4.573 -2.279 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.345 -8.703 -3.242 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.812 -4.536 -3.768 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.596 -6.599 -4.227 1.00 0.00 H new ATOM 430 N MET A 26 8.306 -7.569 1.546 1.00 0.00 N ATOM 431 CA MET A 26 9.650 -7.853 2.023 1.00 0.00 C ATOM 432 C MET A 26 10.383 -8.799 1.070 1.00 0.00 C ATOM 433 O MET A 26 9.780 -9.712 0.511 1.00 0.00 O ATOM 434 CB MET A 26 9.593 -8.448 3.429 1.00 0.00 C ATOM 435 CG MET A 26 9.004 -7.521 4.482 1.00 0.00 C ATOM 436 SD MET A 26 8.945 -8.277 6.119 1.00 0.00 S ATOM 437 CE MET A 26 8.235 -6.945 7.081 1.00 0.00 C ATOM 0 H MET A 26 7.695 -8.383 1.484 1.00 0.00 H new ATOM 0 HA MET A 26 10.206 -6.916 2.058 1.00 0.00 H new ATOM 0 HB2 MET A 26 9.003 -9.364 3.399 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.602 -8.728 3.733 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.597 -6.608 4.529 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.996 -7.232 4.183 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.393 -7.138 8.142 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.713 -6.004 6.808 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.166 -6.880 6.879 1.00 0.00 H new ATOM 447 N MET A 27 11.676 -8.546 0.914 1.00 0.00 N ATOM 448 CA MET A 27 12.466 -9.272 -0.066 1.00 0.00 C ATOM 449 C MET A 27 12.233 -10.779 0.050 1.00 0.00 C ATOM 450 O MET A 27 12.377 -11.509 -0.930 1.00 0.00 O ATOM 451 CB MET A 27 13.948 -8.946 0.108 1.00 0.00 C ATOM 452 CG MET A 27 14.354 -7.570 -0.400 1.00 0.00 C ATOM 453 SD MET A 27 14.052 -7.366 -2.167 1.00 0.00 S ATOM 454 CE MET A 27 15.260 -8.497 -2.850 1.00 0.00 C ATOM 0 H MET A 27 12.194 -7.850 1.449 1.00 0.00 H new ATOM 0 HA MET A 27 12.150 -8.958 -1.061 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.202 -9.019 1.166 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.537 -9.701 -0.413 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.803 -6.807 0.150 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.412 -7.409 -0.195 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.387 -8.295 -3.914 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.214 -8.363 -2.339 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.916 -9.522 -2.713 1.00 0.00 H new ATOM 464 N SER A 28 11.877 -11.202 1.254 1.00 0.00 N ATOM 465 CA SER A 28 11.417 -12.563 1.465 1.00 0.00 C ATOM 466 C SER A 28 10.149 -12.820 0.648 1.00 0.00 C ATOM 467 O SER A 28 10.198 -13.472 -0.393 1.00 0.00 O ATOM 468 CB SER A 28 11.168 -12.812 2.940 1.00 0.00 C ATOM 469 OG SER A 28 10.715 -14.115 3.185 1.00 0.00 O ATOM 0 H SER A 28 11.898 -10.625 2.095 1.00 0.00 H new ATOM 0 HA SER A 28 12.190 -13.255 1.130 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.089 -12.638 3.497 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.432 -12.097 3.309 1.00 0.00 H new ATOM 0 HG SER A 28 10.568 -14.235 4.147 1.00 0.00 H new ATOM 475 N ASP A 29 9.042 -12.292 1.152 1.00 0.00 N ATOM 476 CA ASP A 29 7.748 -12.546 0.543 1.00 0.00 C ATOM 477 C ASP A 29 7.452 -11.454 -0.486 1.00 0.00 C ATOM 478 O ASP A 29 6.787 -10.466 -0.177 1.00 0.00 O ATOM 479 CB ASP A 29 6.646 -12.604 1.605 1.00 0.00 C ATOM 480 CG ASP A 29 5.279 -13.010 1.072 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.180 -13.290 -0.099 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.384 -13.187 1.862 1.00 0.00 O ATOM 0 H ASP A 29 9.015 -11.690 1.975 1.00 0.00 H new ATOM 0 HA ASP A 29 7.773 -13.514 0.043 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.944 -13.309 2.382 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.562 -11.625 2.078 1.00 0.00 H new ATOM 488 N LEU A 30 7.959 -11.669 -1.692 1.00 0.00 N ATOM 489 CA LEU A 30 7.674 -10.766 -2.794 1.00 0.00 C ATOM 490 C LEU A 30 6.273 -11.057 -3.336 1.00 0.00 C ATOM 491 O LEU A 30 5.673 -10.212 -4.003 1.00 0.00 O ATOM 492 CB LEU A 30 8.732 -10.912 -3.896 1.00 0.00 C ATOM 493 CG LEU A 30 9.946 -9.986 -3.763 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.869 -9.209 -2.455 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.224 -10.809 -3.826 1.00 0.00 C ATOM 0 H LEU A 30 8.565 -12.455 -1.929 1.00 0.00 H new ATOM 0 HA LEU A 30 7.708 -9.736 -2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.082 -11.944 -3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.258 -10.726 -4.860 1.00 0.00 H new ATOM 0 HG LEU A 30 9.949 -9.271 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.736 -8.554 -2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.959 -8.610 -2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.857 -9.907 -1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.087 -10.149 -3.731 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.230 -11.534 -3.012 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.272 -11.334 -4.780 1.00 0.00 H new ATOM 507 N THR A 31 5.790 -12.252 -3.029 1.00 0.00 N ATOM 508 CA THR A 31 4.551 -12.730 -3.615 1.00 0.00 C ATOM 509 C THR A 31 3.356 -11.978 -3.024 1.00 0.00 C ATOM 510 O THR A 31 2.460 -11.556 -3.755 1.00 0.00 O ATOM 511 CB THR A 31 4.366 -14.243 -3.391 1.00 0.00 C ATOM 512 OG1 THR A 31 5.457 -14.953 -3.991 1.00 0.00 O ATOM 513 CG2 THR A 31 3.058 -14.718 -4.006 1.00 0.00 C ATOM 0 H THR A 31 6.235 -12.903 -2.382 1.00 0.00 H new ATOM 0 HA THR A 31 4.605 -12.545 -4.688 1.00 0.00 H new ATOM 0 HB THR A 31 4.342 -14.436 -2.319 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.340 -15.915 -3.847 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.945 -15.789 -3.838 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.225 -14.188 -3.544 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.066 -14.518 -5.077 1.00 0.00 H new ATOM 521 N ILE A 32 3.382 -11.833 -1.709 1.00 0.00 N ATOM 522 CA ILE A 32 2.260 -11.243 -0.998 1.00 0.00 C ATOM 523 C ILE A 32 2.756 -10.074 -0.146 1.00 0.00 C ATOM 524 O ILE A 32 3.677 -10.231 0.653 1.00 0.00 O ATOM 525 CB ILE A 32 1.542 -12.271 -0.103 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.901 -13.368 -0.959 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.495 -11.586 0.760 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.192 -12.867 -1.875 1.00 0.00 C ATOM 0 H ILE A 32 4.163 -12.114 -1.116 1.00 0.00 H new ATOM 0 HA ILE A 32 1.541 -10.891 -1.738 1.00 0.00 H new ATOM 0 HB ILE A 32 2.279 -12.733 0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.675 -13.846 -1.560 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.489 -14.134 -0.302 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.002 -12.327 1.386 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.976 -10.841 1.393 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.241 -11.098 0.121 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.597 -13.701 -2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.986 -12.415 -1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.218 -12.123 -2.558 1.00 0.00 H new ATOM 540 N PRO A 33 2.108 -8.896 -0.354 1.00 0.00 N ATOM 541 CA PRO A 33 2.458 -7.706 0.403 1.00 0.00 C ATOM 542 C PRO A 33 2.021 -7.836 1.864 1.00 0.00 C ATOM 543 O PRO A 33 1.125 -8.618 2.180 1.00 0.00 O ATOM 544 CB PRO A 33 1.725 -6.574 -0.324 1.00 0.00 C ATOM 545 CG PRO A 33 0.548 -7.238 -0.953 1.00 0.00 C ATOM 546 CD PRO A 33 1.025 -8.611 -1.345 1.00 0.00 C ATOM 0 HA PRO A 33 3.533 -7.530 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.416 -5.791 0.369 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.363 -6.104 -1.072 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.288 -7.297 -0.257 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.200 -6.680 -1.822 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.223 -9.347 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.401 -8.629 -2.368 1.00 0.00 H new ATOM 554 N VAL A 34 2.673 -7.058 2.715 1.00 0.00 N ATOM 555 CA VAL A 34 2.630 -7.314 4.145 1.00 0.00 C ATOM 556 C VAL A 34 1.895 -6.167 4.843 1.00 0.00 C ATOM 557 O VAL A 34 1.373 -6.339 5.944 1.00 0.00 O ATOM 558 CB VAL A 34 4.042 -7.466 4.743 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.800 -8.581 4.040 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.807 -6.156 4.641 1.00 0.00 C ATOM 0 H VAL A 34 3.234 -6.251 2.442 1.00 0.00 H new ATOM 0 HA VAL A 34 2.101 -8.254 4.304 1.00 0.00 H new ATOM 0 HB VAL A 34 3.944 -7.727 5.797 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.795 -8.675 4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.261 -9.520 4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.888 -8.348 2.979 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.802 -6.281 5.068 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.895 -5.867 3.594 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.273 -5.379 5.188 1.00 0.00 H new ATOM 570 N LYS A 35 1.876 -5.023 4.173 1.00 0.00 N ATOM 571 CA LYS A 35 1.158 -3.869 4.684 1.00 0.00 C ATOM 572 C LYS A 35 0.638 -3.036 3.510 1.00 0.00 C ATOM 573 O LYS A 35 1.279 -2.965 2.463 1.00 0.00 O ATOM 574 CB LYS A 35 2.058 -3.027 5.590 1.00 0.00 C ATOM 575 CG LYS A 35 2.357 -3.658 6.943 1.00 0.00 C ATOM 576 CD LYS A 35 2.852 -2.622 7.940 1.00 0.00 C ATOM 577 CE LYS A 35 1.703 -1.791 8.493 1.00 0.00 C ATOM 578 NZ LYS A 35 2.138 -0.916 9.615 1.00 0.00 N ATOM 0 H LYS A 35 2.347 -4.872 3.281 1.00 0.00 H new ATOM 0 HA LYS A 35 0.313 -4.210 5.283 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.000 -2.841 5.074 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.586 -2.058 5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.457 -4.137 7.330 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.108 -4.439 6.824 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.369 -3.121 8.759 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.577 -1.967 7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.283 -1.177 7.696 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.909 -2.454 8.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.326 -0.367 9.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.515 -1.503 10.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.878 -0.266 9.281 1.00 0.00 H new ATOM 591 N ARG A 36 -0.519 -2.428 3.725 1.00 0.00 N ATOM 592 CA ARG A 36 -1.133 -1.602 2.698 1.00 0.00 C ATOM 593 C ARG A 36 -1.848 -0.409 3.334 1.00 0.00 C ATOM 594 O ARG A 36 -2.383 -0.516 4.436 1.00 0.00 O ATOM 595 CB ARG A 36 -2.058 -2.403 1.792 1.00 0.00 C ATOM 596 CG ARG A 36 -1.378 -3.507 0.998 1.00 0.00 C ATOM 597 CD ARG A 36 -1.491 -4.858 1.607 1.00 0.00 C ATOM 598 NE ARG A 36 -2.850 -5.368 1.691 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.458 -6.088 0.728 1.00 0.00 C ATOM 600 NH1 ARG A 36 -2.850 -6.352 -0.406 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.695 -6.502 0.946 1.00 0.00 N ATOM 0 H ARG A 36 -1.048 -2.490 4.595 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.339 -1.220 2.057 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.845 -2.846 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.542 -1.719 1.095 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.808 -3.536 -0.003 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.323 -3.260 0.885 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.889 -5.557 1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.065 -4.828 2.610 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.380 -5.167 2.539 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.903 -6.010 -0.568 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.325 -6.899 -1.124 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.162 -6.274 1.824 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.182 -7.049 0.236 1.00 0.00 H new ATOM 614 N GLY A 37 -1.835 0.702 2.609 1.00 0.00 N ATOM 615 CA GLY A 37 -2.417 1.933 3.119 1.00 0.00 C ATOM 616 C GLY A 37 -2.471 3.004 2.028 1.00 0.00 C ATOM 617 O GLY A 37 -2.329 2.699 0.845 1.00 0.00 O ATOM 0 H GLY A 37 -1.432 0.775 1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.422 1.737 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.829 2.296 3.962 1.00 0.00 H new ATOM 621 N CYS A 38 -2.680 4.237 2.466 1.00 0.00 N ATOM 622 CA CYS A 38 -2.758 5.355 1.541 1.00 0.00 C ATOM 623 C CYS A 38 -1.442 6.133 1.618 1.00 0.00 C ATOM 624 O CYS A 38 -0.753 6.094 2.636 1.00 0.00 O ATOM 625 CB CYS A 38 -3.923 6.183 2.083 1.00 0.00 C ATOM 626 SG CYS A 38 -5.524 5.340 2.040 1.00 0.00 S ATOM 0 H CYS A 38 -2.798 4.486 3.448 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.909 5.074 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.703 6.467 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.996 7.105 1.507 1.00 0.00 H new ATOM 631 N ILE A 39 -1.134 6.821 0.528 1.00 0.00 N ATOM 632 CA ILE A 39 -0.031 7.768 0.528 1.00 0.00 C ATOM 633 C ILE A 39 -0.205 8.747 -0.634 1.00 0.00 C ATOM 634 O ILE A 39 -0.948 8.474 -1.576 1.00 0.00 O ATOM 635 CB ILE A 39 1.332 7.062 0.414 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.466 8.031 0.762 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.523 6.495 -0.984 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.745 7.347 1.187 1.00 0.00 C ATOM 0 H ILE A 39 -1.628 6.742 -0.361 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.046 8.303 1.477 1.00 0.00 H new ATOM 0 HB ILE A 39 1.354 6.236 1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.672 8.660 -0.104 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.134 8.691 1.564 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.492 5.999 -1.046 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.733 5.775 -1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.482 7.304 -1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.500 8.098 1.417 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.556 6.740 2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.102 6.709 0.379 1.00 0.00 H new ATOM 650 N ASP A 40 0.490 9.869 -0.531 1.00 0.00 N ATOM 651 CA ASP A 40 0.393 10.909 -1.541 1.00 0.00 C ATOM 652 C ASP A 40 1.431 10.652 -2.635 1.00 0.00 C ATOM 653 O ASP A 40 1.104 10.654 -3.820 1.00 0.00 O ATOM 654 CB ASP A 40 0.591 12.294 -0.920 1.00 0.00 C ATOM 655 CG ASP A 40 1.850 12.429 -0.074 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.461 11.427 0.211 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.276 13.538 0.146 1.00 0.00 O ATOM 0 H ASP A 40 1.125 10.082 0.239 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.604 10.885 -1.981 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.623 13.036 -1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.275 12.529 -0.301 1.00 0.00 H new ATOM 663 N VAL A 41 2.663 10.435 -2.196 1.00 0.00 N ATOM 664 CA VAL A 41 3.758 10.214 -3.125 1.00 0.00 C ATOM 665 C VAL A 41 4.291 8.789 -2.947 1.00 0.00 C ATOM 666 O VAL A 41 4.605 8.377 -1.832 1.00 0.00 O ATOM 667 CB VAL A 41 4.900 11.227 -2.917 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.030 10.965 -3.901 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.384 12.649 -3.067 1.00 0.00 C ATOM 0 H VAL A 41 2.926 10.408 -1.211 1.00 0.00 H new ATOM 0 HA VAL A 41 3.377 10.351 -4.137 1.00 0.00 H new ATOM 0 HB VAL A 41 5.288 11.106 -1.906 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.828 11.690 -3.740 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.418 9.958 -3.749 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.654 11.059 -4.920 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.204 13.351 -2.917 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.970 12.782 -4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.607 12.834 -2.325 1.00 0.00 H new ATOM 679 N CYS A 42 4.376 8.080 -4.062 1.00 0.00 N ATOM 680 CA CYS A 42 4.790 6.687 -4.033 1.00 0.00 C ATOM 681 C CYS A 42 6.275 6.634 -3.677 1.00 0.00 C ATOM 682 O CYS A 42 7.110 7.190 -4.389 1.00 0.00 O ATOM 683 CB CYS A 42 4.496 5.982 -5.360 1.00 0.00 C ATOM 684 SG CYS A 42 4.912 4.201 -5.391 1.00 0.00 S ATOM 0 H CYS A 42 4.165 8.443 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 42 4.217 6.151 -3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.437 6.097 -5.590 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.051 6.484 -6.153 1.00 0.00 H new ATOM 689 N PRO A 43 6.571 5.942 -2.542 1.00 0.00 N ATOM 690 CA PRO A 43 7.940 5.814 -2.078 1.00 0.00 C ATOM 691 C PRO A 43 8.743 4.884 -2.991 1.00 0.00 C ATOM 692 O PRO A 43 8.228 3.868 -3.458 1.00 0.00 O ATOM 693 CB PRO A 43 7.801 5.257 -0.658 1.00 0.00 C ATOM 694 CG PRO A 43 6.496 4.536 -0.668 1.00 0.00 C ATOM 695 CD PRO A 43 5.614 5.320 -1.603 1.00 0.00 C ATOM 0 HA PRO A 43 8.485 6.758 -2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.624 4.586 -0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.808 6.055 0.084 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.617 3.509 -1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.065 4.489 0.332 1.00 0.00 H new ATOM 0 HD2 PRO A 43 4.905 4.674 -2.122 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.030 6.070 -1.069 1.00 0.00 H new ATOM 703 N LYS A 44 9.993 5.263 -3.219 1.00 0.00 N ATOM 704 CA LYS A 44 10.870 4.476 -4.067 1.00 0.00 C ATOM 705 C LYS A 44 11.226 3.171 -3.353 1.00 0.00 C ATOM 706 O LYS A 44 11.119 3.077 -2.131 1.00 0.00 O ATOM 707 CB LYS A 44 12.133 5.261 -4.423 1.00 0.00 C ATOM 708 CG LYS A 44 11.889 6.484 -5.297 1.00 0.00 C ATOM 709 CD LYS A 44 13.186 7.218 -5.598 1.00 0.00 C ATOM 710 CE LYS A 44 12.951 8.407 -6.518 1.00 0.00 C ATOM 711 NZ LYS A 44 14.212 9.138 -6.817 1.00 0.00 N ATOM 0 H LYS A 44 10.418 6.105 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 44 10.352 4.246 -4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.620 5.580 -3.501 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.827 4.595 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.417 6.178 -6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.195 7.159 -4.796 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.637 7.560 -4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.895 6.532 -6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.503 8.062 -7.450 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.238 9.089 -6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.007 9.940 -7.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.627 9.490 -5.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.884 8.495 -7.283 1.00 0.00 H new ATOM 724 N ASN A 45 11.644 2.194 -4.147 1.00 0.00 N ATOM 725 CA ASN A 45 11.886 0.860 -3.626 1.00 0.00 C ATOM 726 C ASN A 45 13.163 0.868 -2.785 1.00 0.00 C ATOM 727 O ASN A 45 14.118 1.574 -3.108 1.00 0.00 O ATOM 728 CB ASN A 45 11.977 -0.171 -4.737 1.00 0.00 C ATOM 729 CG ASN A 45 10.674 -0.410 -5.449 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.591 -0.201 -4.890 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.772 -0.924 -6.648 1.00 0.00 N ATOM 0 H ASN A 45 11.821 2.301 -5.146 1.00 0.00 H new ATOM 0 HA ASN A 45 11.041 0.576 -2.999 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.723 0.155 -5.462 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.330 -1.113 -4.318 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.930 -1.172 -7.167 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.691 -1.076 -7.064 1.00 0.00 H new ATOM 738 N SER A 46 13.139 0.078 -1.723 1.00 0.00 N ATOM 739 CA SER A 46 14.311 -0.074 -0.877 1.00 0.00 C ATOM 740 C SER A 46 14.893 -1.479 -1.036 1.00 0.00 C ATOM 741 O SER A 46 14.332 -2.311 -1.748 1.00 0.00 O ATOM 742 CB SER A 46 13.954 0.200 0.572 1.00 0.00 C ATOM 743 OG SER A 46 13.093 -0.774 1.095 1.00 0.00 O ATOM 0 H SER A 46 12.327 -0.464 -1.428 1.00 0.00 H new ATOM 0 HA SER A 46 15.066 0.650 -1.184 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.865 0.236 1.169 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.483 1.180 0.650 1.00 0.00 H new ATOM 0 HG SER A 46 12.392 -0.977 0.440 1.00 0.00 H new ATOM 749 N LEU A 47 16.011 -1.704 -0.360 1.00 0.00 N ATOM 750 CA LEU A 47 16.707 -2.974 -0.464 1.00 0.00 C ATOM 751 C LEU A 47 15.954 -4.030 0.348 1.00 0.00 C ATOM 752 O LEU A 47 16.006 -5.217 0.030 1.00 0.00 O ATOM 753 CB LEU A 47 18.156 -2.837 0.020 1.00 0.00 C ATOM 754 CG LEU A 47 19.036 -1.895 -0.812 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.401 -1.742 -0.157 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.174 -2.445 -2.224 1.00 0.00 C ATOM 0 H LEU A 47 16.452 -1.027 0.262 1.00 0.00 H new ATOM 0 HA LEU A 47 16.737 -3.286 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.146 -2.483 1.051 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.615 -3.826 0.027 1.00 0.00 H new ATOM 0 HG LEU A 47 18.570 -0.911 -0.862 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.018 -1.072 -0.755 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.280 -1.328 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.884 -2.717 -0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.799 -1.776 -2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.634 -3.433 -2.186 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.188 -2.521 -2.683 1.00 0.00 H new ATOM 768 N LEU A 48 15.272 -3.560 1.383 1.00 0.00 N ATOM 769 CA LEU A 48 14.661 -4.459 2.347 1.00 0.00 C ATOM 770 C LEU A 48 13.207 -4.713 1.948 1.00 0.00 C ATOM 771 O LEU A 48 12.763 -5.860 1.911 1.00 0.00 O ATOM 772 CB LEU A 48 14.750 -3.872 3.761 1.00 0.00 C ATOM 773 CG LEU A 48 16.173 -3.652 4.289 1.00 0.00 C ATOM 774 CD1 LEU A 48 16.126 -2.991 5.660 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.901 -4.987 4.360 1.00 0.00 C ATOM 0 H LEU A 48 15.129 -2.568 1.575 1.00 0.00 H new ATOM 0 HA LEU A 48 15.197 -5.408 2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.223 -2.918 3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.224 -4.536 4.447 1.00 0.00 H new ATOM 0 HG LEU A 48 16.714 -2.992 3.611 1.00 0.00 H new ATOM 0 HD11 LEU A 48 17.142 -2.839 6.026 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.621 -2.028 5.583 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.582 -3.632 6.354 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.912 -4.830 4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.365 -5.659 5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.948 -5.429 3.365 1.00 0.00 H new ATOM 787 N VAL A 49 12.504 -3.627 1.664 1.00 0.00 N ATOM 788 CA VAL A 49 11.087 -3.711 1.355 1.00 0.00 C ATOM 789 C VAL A 49 10.826 -3.053 -0.002 1.00 0.00 C ATOM 790 O VAL A 49 11.493 -2.082 -0.363 1.00 0.00 O ATOM 791 CB VAL A 49 10.222 -3.038 2.437 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.336 -3.790 3.755 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.632 -1.585 2.618 1.00 0.00 C ATOM 0 H VAL A 49 12.890 -2.683 1.641 1.00 0.00 H new ATOM 0 HA VAL A 49 10.810 -4.765 1.322 1.00 0.00 H new ATOM 0 HB VAL A 49 9.182 -3.066 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.718 -3.300 4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.996 -4.817 3.619 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.375 -3.792 4.084 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.011 -1.125 3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.678 -1.537 2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.502 -1.050 1.677 1.00 0.00 H new ATOM 803 N LYS A 50 9.854 -3.604 -0.714 1.00 0.00 N ATOM 804 CA LYS A 50 9.494 -3.077 -2.019 1.00 0.00 C ATOM 805 C LYS A 50 8.177 -2.305 -1.907 1.00 0.00 C ATOM 806 O LYS A 50 7.298 -2.679 -1.132 1.00 0.00 O ATOM 807 CB LYS A 50 9.376 -4.204 -3.047 1.00 0.00 C ATOM 808 CG LYS A 50 8.981 -3.742 -4.443 1.00 0.00 C ATOM 809 CD LYS A 50 8.843 -4.919 -5.397 1.00 0.00 C ATOM 810 CE LYS A 50 8.411 -4.463 -6.783 1.00 0.00 C ATOM 811 NZ LYS A 50 8.244 -5.607 -7.719 1.00 0.00 N ATOM 0 H LYS A 50 9.305 -4.409 -0.412 1.00 0.00 H new ATOM 0 HA LYS A 50 10.278 -2.401 -2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.331 -4.726 -3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.639 -4.926 -2.694 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.038 -3.198 -4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.730 -3.048 -4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.794 -5.447 -5.466 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.114 -5.626 -5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.471 -3.916 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.152 -3.771 -7.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.949 -5.253 -8.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.147 -6.115 -7.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.519 -6.255 -7.350 1.00 0.00 H new ATOM 824 N TYR A 51 8.082 -1.241 -2.691 1.00 0.00 N ATOM 825 CA TYR A 51 6.913 -0.379 -2.645 1.00 0.00 C ATOM 826 C TYR A 51 6.175 -0.384 -3.984 1.00 0.00 C ATOM 827 O TYR A 51 6.776 -0.136 -5.029 1.00 0.00 O ATOM 828 CB TYR A 51 7.318 1.049 -2.269 1.00 0.00 C ATOM 829 CG TYR A 51 7.909 1.172 -0.881 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.279 1.098 -0.681 1.00 0.00 C ATOM 831 CD2 TYR A 51 7.093 1.365 0.224 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.824 1.211 0.583 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.628 1.479 1.493 1.00 0.00 C ATOM 834 CZ TYR A 51 8.994 1.402 1.669 1.00 0.00 C ATOM 835 OH TYR A 51 9.531 1.515 2.931 1.00 0.00 O ATOM 0 H TYR A 51 8.796 -0.956 -3.362 1.00 0.00 H new ATOM 0 HA TYR A 51 6.237 -0.766 -1.882 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.043 1.414 -2.996 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.443 1.695 -2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.932 0.949 -1.529 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.023 1.427 0.091 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.893 1.150 0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.979 1.628 2.344 1.00 0.00 H new ATOM 0 HH TYR A 51 8.811 1.647 3.582 1.00 0.00 H new ATOM 845 N VAL A 52 4.882 -0.668 -3.911 1.00 0.00 N ATOM 846 CA VAL A 52 4.028 -0.574 -5.082 1.00 0.00 C ATOM 847 C VAL A 52 2.854 0.359 -4.778 1.00 0.00 C ATOM 848 O VAL A 52 2.221 0.243 -3.727 1.00 0.00 O ATOM 849 CB VAL A 52 3.499 -1.953 -5.519 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.625 -1.820 -6.757 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.653 -2.908 -5.782 1.00 0.00 C ATOM 0 H VAL A 52 4.406 -0.963 -3.059 1.00 0.00 H new ATOM 0 HA VAL A 52 4.623 -0.175 -5.903 1.00 0.00 H new ATOM 0 HB VAL A 52 2.892 -2.361 -4.711 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.260 -2.804 -7.052 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.778 -1.170 -6.537 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.210 -1.391 -7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.260 -3.877 -6.090 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.286 -2.505 -6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.241 -3.027 -4.872 1.00 0.00 H new ATOM 861 N CYS A 53 2.597 1.262 -5.713 1.00 0.00 N ATOM 862 CA CYS A 53 1.486 2.186 -5.577 1.00 0.00 C ATOM 863 C CYS A 53 0.565 2.012 -6.785 1.00 0.00 C ATOM 864 O CYS A 53 0.994 1.530 -7.833 1.00 0.00 O ATOM 865 CB CYS A 53 1.966 3.632 -5.428 1.00 0.00 C ATOM 866 SG CYS A 53 3.307 3.872 -4.205 1.00 0.00 S ATOM 0 H CYS A 53 3.141 1.373 -6.569 1.00 0.00 H new ATOM 0 HA CYS A 53 0.933 1.961 -4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.311 3.988 -6.399 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.118 4.254 -5.143 1.00 0.00 H new ATOM 871 N CYS A 54 -0.685 2.416 -6.600 1.00 0.00 N ATOM 872 CA CYS A 54 -1.631 2.450 -7.704 1.00 0.00 C ATOM 873 C CYS A 54 -2.681 3.520 -7.402 1.00 0.00 C ATOM 874 O CYS A 54 -3.016 3.756 -6.241 1.00 0.00 O ATOM 875 CB CYS A 54 -2.265 1.078 -7.946 1.00 0.00 C ATOM 876 SG CYS A 54 -2.798 0.199 -6.432 1.00 0.00 S ATOM 0 H CYS A 54 -1.064 2.722 -5.704 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.110 2.704 -8.627 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.129 1.203 -8.599 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.550 0.452 -8.479 1.00 0.00 H new ATOM 881 N ASN A 55 -3.172 4.137 -8.465 1.00 0.00 N ATOM 882 CA ASN A 55 -3.813 5.437 -8.347 1.00 0.00 C ATOM 883 C ASN A 55 -5.330 5.263 -8.448 1.00 0.00 C ATOM 884 O ASN A 55 -6.026 6.142 -8.955 1.00 0.00 O ATOM 885 CB ASN A 55 -3.310 6.413 -9.394 1.00 0.00 C ATOM 886 CG ASN A 55 -3.584 5.979 -10.808 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.996 4.841 -11.060 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.279 6.851 -11.735 1.00 0.00 N ATOM 0 H ASN A 55 -3.140 3.762 -9.413 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.559 5.860 -7.375 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.775 7.384 -9.225 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.236 6.547 -9.266 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.377 6.604 -12.720 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.943 7.778 -11.473 1.00 0.00 H new ATOM 895 N THR A 56 -5.797 4.123 -7.961 1.00 0.00 N ATOM 896 CA THR A 56 -7.226 3.877 -7.869 1.00 0.00 C ATOM 897 C THR A 56 -7.580 3.286 -6.504 1.00 0.00 C ATOM 898 O THR A 56 -6.693 2.938 -5.726 1.00 0.00 O ATOM 899 CB THR A 56 -7.710 2.926 -8.980 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.989 1.690 -8.901 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.490 3.550 -10.349 1.00 0.00 C ATOM 0 H THR A 56 -5.211 3.359 -7.626 1.00 0.00 H new ATOM 0 HA THR A 56 -7.729 4.836 -7.993 1.00 0.00 H new ATOM 0 HB THR A 56 -8.776 2.743 -8.843 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.299 1.085 -9.607 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.838 2.864 -11.122 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.046 4.485 -10.416 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.428 3.749 -10.492 1.00 0.00 H new ATOM 909 N ASP A 57 -8.877 3.188 -6.254 1.00 0.00 N ATOM 910 CA ASP A 57 -9.360 2.822 -4.933 1.00 0.00 C ATOM 911 C ASP A 57 -9.243 1.307 -4.754 1.00 0.00 C ATOM 912 O ASP A 57 -9.571 0.544 -5.660 1.00 0.00 O ATOM 913 CB ASP A 57 -10.807 3.280 -4.734 1.00 0.00 C ATOM 914 CG ASP A 57 -10.975 4.786 -4.578 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.335 5.349 -3.722 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.616 5.381 -5.411 1.00 0.00 O ATOM 0 H ASP A 57 -9.609 3.356 -6.944 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.750 3.321 -4.180 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.401 2.947 -5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.213 2.788 -3.850 1.00 0.00 H new ATOM 922 N ARG A 58 -8.772 0.919 -3.578 1.00 0.00 N ATOM 923 CA ARG A 58 -8.748 -0.487 -3.210 1.00 0.00 C ATOM 924 C ARG A 58 -8.036 -1.306 -4.291 1.00 0.00 C ATOM 925 O ARG A 58 -8.399 -2.455 -4.542 1.00 0.00 O ATOM 926 CB ARG A 58 -10.138 -1.029 -2.910 1.00 0.00 C ATOM 927 CG ARG A 58 -10.871 -0.319 -1.783 1.00 0.00 C ATOM 928 CD ARG A 58 -12.133 -0.980 -1.361 1.00 0.00 C ATOM 929 NE ARG A 58 -11.955 -2.308 -0.795 1.00 0.00 N ATOM 930 CZ ARG A 58 -12.959 -3.171 -0.540 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.211 -2.838 -0.762 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.651 -4.353 -0.036 1.00 0.00 N ATOM 0 H ARG A 58 -8.404 1.553 -2.868 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.182 -0.580 -2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.741 -0.963 -3.815 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.054 -2.087 -2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.207 -0.248 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.096 0.700 -2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.631 -0.349 -0.625 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.797 -1.051 -2.222 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.005 -2.607 -0.576 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.435 -1.915 -1.133 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -14.958 -3.503 -0.564 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.676 -4.590 0.149 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.388 -5.028 0.168 1.00 0.00 H new ATOM 945 N CYS A 59 -7.039 -0.683 -4.899 1.00 0.00 N ATOM 946 CA CYS A 59 -6.313 -1.318 -5.987 1.00 0.00 C ATOM 947 C CYS A 59 -5.167 -2.135 -5.384 1.00 0.00 C ATOM 948 O CYS A 59 -4.731 -3.125 -5.970 1.00 0.00 O ATOM 949 CB CYS A 59 -5.784 -0.133 -6.797 1.00 0.00 C ATOM 950 SG CYS A 59 -4.612 0.919 -5.908 1.00 0.00 S ATOM 0 H CYS A 59 -6.716 0.254 -4.660 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.908 -1.996 -6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.302 -0.511 -7.698 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.628 0.477 -7.119 1.00 0.00 H new ATOM 955 N ASN A 60 -4.712 -1.691 -4.222 1.00 0.00 N ATOM 956 CA ASN A 60 -3.625 -2.369 -3.535 1.00 0.00 C ATOM 957 C ASN A 60 -4.207 -3.402 -2.568 1.00 0.00 C ATOM 958 O ASN A 60 -5.279 -3.953 -2.812 1.00 0.00 O ATOM 959 CB ASN A 60 -2.786 -1.382 -2.722 1.00 0.00 C ATOM 960 CG ASN A 60 -3.576 -0.839 -1.530 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.759 -1.095 -1.369 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.860 -0.080 -0.706 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.616 -3.680 -1.561 1.00 0.00 O ATOM 0 H ASN A 60 -5.076 -0.870 -3.738 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.995 -2.844 -4.287 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -1.881 -1.875 -2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.471 -0.556 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.297 0.328 0.120 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.874 0.094 -0.900 1.00 0.00 H new TER 970 ASN A 60