USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 72 SER OG : rot -81:sc= 0.0695 USER MOD Single : A 75 THR OG1 : rot 150:sc= -0.713 USER MOD Single : A 78 ASN : amide:sc= -0.0669 X(o=-0.067,f=-0.51) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ -162:sc=-0.00125 (180deg=-0.506) USER MOD Single : A 85 ASN : amide:sc= -0.553 K(o=-0.55,f=-2.8!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0 USER MOD Single : A 106 THR OG1 : rot 91:sc= 1.26 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= -0.0643 K(o=-0.064,f=-0.76) USER MOD Single : A 111 SER OG : rot -109:sc= 0.773 USER MOD Single : A 119 ASN : amide:sc= -0.01 X(o=-0.01,f=0) USER MOD Single : A 120 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.120 -10.976 0.481 1.00 0.00 N ATOM 2 CA LEU A 71 16.571 -11.305 -0.866 1.00 0.00 C ATOM 3 C LEU A 71 17.182 -10.086 -1.552 1.00 0.00 C ATOM 4 O LEU A 71 16.835 -8.948 -1.239 1.00 0.00 O ATOM 5 CB LEU A 71 15.406 -11.848 -1.698 1.00 0.00 C ATOM 6 CG LEU A 71 15.475 -13.345 -2.008 1.00 0.00 C ATOM 7 CD1 LEU A 71 14.791 -14.148 -0.913 1.00 0.00 C ATOM 8 CD2 LEU A 71 14.842 -13.637 -3.360 1.00 0.00 C ATOM 0 HA LEU A 71 17.340 -12.074 -0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 71 14.475 -11.644 -1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.364 -11.299 -2.639 1.00 0.00 H new ATOM 0 HG LEU A 71 16.523 -13.642 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 71 14.850 -15.210 -1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 71 15.287 -13.961 0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 71 13.745 -13.849 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 71 14.899 -14.706 -3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 71 13.798 -13.325 -3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 71 15.375 -13.089 -4.137 1.00 0.00 H new ATOM 20 N SER A 72 18.091 -10.333 -2.489 1.00 0.00 N ATOM 21 CA SER A 72 18.749 -9.257 -3.221 1.00 0.00 C ATOM 22 C SER A 72 17.918 -8.840 -4.429 1.00 0.00 C ATOM 23 O SER A 72 17.486 -9.682 -5.217 1.00 0.00 O ATOM 24 CB SER A 72 20.143 -9.695 -3.670 1.00 0.00 C ATOM 25 OG SER A 72 20.209 -11.102 -3.831 1.00 0.00 O ATOM 0 H SER A 72 18.389 -11.270 -2.760 1.00 0.00 H new ATOM 0 HA SER A 72 18.845 -8.400 -2.554 1.00 0.00 H new ATOM 0 HB2 SER A 72 20.396 -9.206 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 72 20.882 -9.375 -2.936 1.00 0.00 H new ATOM 0 HG SER A 72 20.341 -11.525 -2.957 1.00 0.00 H new ATOM 31 N CYS A 73 17.696 -7.538 -4.567 1.00 0.00 N ATOM 32 CA CYS A 73 16.912 -7.011 -5.679 1.00 0.00 C ATOM 33 C CYS A 73 17.698 -5.957 -6.454 1.00 0.00 C ATOM 34 O CYS A 73 18.637 -5.357 -5.931 1.00 0.00 O ATOM 35 CB CYS A 73 15.603 -6.410 -5.165 1.00 0.00 C ATOM 36 SG CYS A 73 14.402 -6.009 -6.474 1.00 0.00 S ATOM 0 H CYS A 73 18.047 -6.828 -3.924 1.00 0.00 H new ATOM 0 HA CYS A 73 16.687 -7.837 -6.354 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.143 -7.111 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 73 15.828 -5.503 -4.604 1.00 0.00 H new ATOM 41 N LEU A 74 17.304 -5.738 -7.705 1.00 0.00 N ATOM 42 CA LEU A 74 17.965 -4.756 -8.557 1.00 0.00 C ATOM 43 C LEU A 74 17.100 -3.511 -8.723 1.00 0.00 C ATOM 44 O LEU A 74 15.940 -3.599 -9.124 1.00 0.00 O ATOM 45 CB LEU A 74 18.271 -5.365 -9.927 1.00 0.00 C ATOM 46 CG LEU A 74 19.552 -6.206 -9.990 1.00 0.00 C ATOM 47 CD1 LEU A 74 19.255 -7.593 -10.539 1.00 0.00 C ATOM 48 CD2 LEU A 74 20.607 -5.509 -10.836 1.00 0.00 C ATOM 0 H LEU A 74 16.529 -6.228 -8.151 1.00 0.00 H new ATOM 0 HA LEU A 74 18.900 -4.465 -8.078 1.00 0.00 H new ATOM 0 HB2 LEU A 74 17.429 -5.989 -10.227 1.00 0.00 H new ATOM 0 HB3 LEU A 74 18.347 -4.560 -10.657 1.00 0.00 H new ATOM 0 HG LEU A 74 19.941 -6.315 -8.978 1.00 0.00 H new ATOM 0 HD11 LEU A 74 20.176 -8.175 -10.576 1.00 0.00 H new ATOM 0 HD12 LEU A 74 18.535 -8.094 -9.892 1.00 0.00 H new ATOM 0 HD13 LEU A 74 18.840 -7.506 -11.543 1.00 0.00 H new ATOM 0 HD21 LEU A 74 21.509 -6.120 -10.869 1.00 0.00 H new ATOM 0 HD22 LEU A 74 20.227 -5.368 -11.848 1.00 0.00 H new ATOM 0 HD23 LEU A 74 20.842 -4.539 -10.398 1.00 0.00 H new ATOM 60 N THR A 75 17.674 -2.354 -8.412 1.00 0.00 N ATOM 61 CA THR A 75 16.957 -1.089 -8.527 1.00 0.00 C ATOM 62 C THR A 75 16.560 -0.824 -9.977 1.00 0.00 C ATOM 63 O THR A 75 17.025 -1.509 -10.888 1.00 0.00 O ATOM 64 CB THR A 75 17.825 0.056 -8.002 1.00 0.00 C ATOM 65 OG1 THR A 75 18.919 0.296 -8.870 1.00 0.00 O ATOM 66 CG2 THR A 75 18.385 -0.202 -6.619 1.00 0.00 C ATOM 0 H THR A 75 18.634 -2.266 -8.078 1.00 0.00 H new ATOM 0 HA THR A 75 16.049 -1.151 -7.927 1.00 0.00 H new ATOM 0 HB THR A 75 17.163 0.920 -7.953 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.166 1.243 -8.830 1.00 0.00 H new ATOM 0 HG21 THR A 75 18.991 0.649 -6.307 1.00 0.00 H new ATOM 0 HG22 THR A 75 17.565 -0.341 -5.915 1.00 0.00 H new ATOM 0 HG23 THR A 75 19.003 -1.100 -6.638 1.00 0.00 H new ATOM 74 N PRO A 76 15.691 0.175 -10.218 1.00 0.00 N ATOM 75 CA PRO A 76 15.242 0.516 -11.573 1.00 0.00 C ATOM 76 C PRO A 76 16.412 0.722 -12.530 1.00 0.00 C ATOM 77 O PRO A 76 16.273 0.555 -13.742 1.00 0.00 O ATOM 78 CB PRO A 76 14.472 1.823 -11.373 1.00 0.00 C ATOM 79 CG PRO A 76 13.999 1.765 -9.962 1.00 0.00 C ATOM 80 CD PRO A 76 15.078 1.050 -9.199 1.00 0.00 C ATOM 0 HA PRO A 76 14.644 -0.278 -12.021 1.00 0.00 H new ATOM 0 HB2 PRO A 76 15.111 2.690 -11.542 1.00 0.00 H new ATOM 0 HB3 PRO A 76 13.637 1.902 -12.069 1.00 0.00 H new ATOM 0 HG2 PRO A 76 13.835 2.766 -9.563 1.00 0.00 H new ATOM 0 HG3 PRO A 76 13.050 1.233 -9.889 1.00 0.00 H new ATOM 0 HD2 PRO A 76 15.803 1.747 -8.779 1.00 0.00 H new ATOM 0 HD3 PRO A 76 14.670 0.475 -8.368 1.00 0.00 H new ATOM 88 N ASP A 77 17.567 1.079 -11.976 1.00 0.00 N ATOM 89 CA ASP A 77 18.765 1.302 -12.778 1.00 0.00 C ATOM 90 C ASP A 77 19.676 0.073 -12.761 1.00 0.00 C ATOM 91 O ASP A 77 20.813 0.129 -13.227 1.00 0.00 O ATOM 92 CB ASP A 77 19.527 2.525 -12.260 1.00 0.00 C ATOM 93 CG ASP A 77 19.512 3.676 -13.245 1.00 0.00 C ATOM 94 OD1 ASP A 77 18.424 4.247 -13.476 1.00 0.00 O ATOM 95 OD2 ASP A 77 20.587 4.008 -13.788 1.00 0.00 O ATOM 0 H ASP A 77 17.698 1.220 -10.974 1.00 0.00 H new ATOM 0 HA ASP A 77 18.454 1.482 -13.807 1.00 0.00 H new ATOM 0 HB2 ASP A 77 19.087 2.851 -11.318 1.00 0.00 H new ATOM 0 HB3 ASP A 77 20.559 2.244 -12.050 1.00 0.00 H new ATOM 100 N ASN A 78 19.169 -1.037 -12.223 1.00 0.00 N ATOM 101 CA ASN A 78 19.936 -2.277 -12.147 1.00 0.00 C ATOM 102 C ASN A 78 21.076 -2.154 -11.142 1.00 0.00 C ATOM 103 O ASN A 78 22.168 -2.678 -11.360 1.00 0.00 O ATOM 104 CB ASN A 78 20.492 -2.651 -13.525 1.00 0.00 C ATOM 105 CG ASN A 78 19.438 -2.577 -14.612 1.00 0.00 C ATOM 106 OD1 ASN A 78 18.255 -2.808 -14.364 1.00 0.00 O ATOM 107 ND2 ASN A 78 19.865 -2.254 -15.828 1.00 0.00 N ATOM 0 H ASN A 78 18.229 -1.101 -11.833 1.00 0.00 H new ATOM 0 HA ASN A 78 19.263 -3.066 -11.811 1.00 0.00 H new ATOM 0 HB2 ASN A 78 21.316 -1.983 -13.775 1.00 0.00 H new ATOM 0 HB3 ASN A 78 20.901 -3.661 -13.487 1.00 0.00 H new ATOM 0 HD21 ASN A 78 19.202 -2.189 -16.601 1.00 0.00 H new ATOM 0 HD22 ASN A 78 20.855 -2.071 -15.989 1.00 0.00 H new ATOM 114 N LYS A 79 20.811 -1.468 -10.038 1.00 0.00 N ATOM 115 CA LYS A 79 21.810 -1.283 -8.995 1.00 0.00 C ATOM 116 C LYS A 79 21.588 -2.280 -7.858 1.00 0.00 C ATOM 117 O LYS A 79 20.461 -2.461 -7.397 1.00 0.00 O ATOM 118 CB LYS A 79 21.761 0.147 -8.455 1.00 0.00 C ATOM 119 CG LYS A 79 22.986 0.534 -7.643 1.00 0.00 C ATOM 120 CD LYS A 79 22.806 0.207 -6.170 1.00 0.00 C ATOM 121 CE LYS A 79 24.101 -0.291 -5.548 1.00 0.00 C ATOM 122 NZ LYS A 79 24.187 0.042 -4.099 1.00 0.00 N ATOM 0 H LYS A 79 19.911 -1.030 -9.842 1.00 0.00 H new ATOM 0 HA LYS A 79 22.794 -1.460 -9.429 1.00 0.00 H new ATOM 0 HB2 LYS A 79 21.656 0.839 -9.291 1.00 0.00 H new ATOM 0 HB3 LYS A 79 20.873 0.261 -7.834 1.00 0.00 H new ATOM 0 HG2 LYS A 79 23.860 0.009 -8.029 1.00 0.00 H new ATOM 0 HG3 LYS A 79 23.178 1.601 -7.759 1.00 0.00 H new ATOM 0 HD2 LYS A 79 22.463 1.095 -5.638 1.00 0.00 H new ATOM 0 HD3 LYS A 79 22.031 -0.551 -6.056 1.00 0.00 H new ATOM 0 HE2 LYS A 79 24.173 -1.371 -5.677 1.00 0.00 H new ATOM 0 HE3 LYS A 79 24.949 0.150 -6.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 25.085 -0.315 -3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 24.144 1.074 -3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 23.393 -0.400 -3.593 1.00 0.00 H new ATOM 136 N PRO A 80 22.659 -2.945 -7.391 1.00 0.00 N ATOM 137 CA PRO A 80 22.561 -3.927 -6.307 1.00 0.00 C ATOM 138 C PRO A 80 21.837 -3.374 -5.084 1.00 0.00 C ATOM 139 O PRO A 80 22.207 -2.329 -4.550 1.00 0.00 O ATOM 140 CB PRO A 80 24.021 -4.234 -5.969 1.00 0.00 C ATOM 141 CG PRO A 80 24.772 -3.936 -7.220 1.00 0.00 C ATOM 142 CD PRO A 80 24.043 -2.798 -7.879 1.00 0.00 C ATOM 0 HA PRO A 80 21.985 -4.803 -6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.373 -3.619 -5.140 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.147 -5.275 -5.670 1.00 0.00 H new ATOM 0 HG2 PRO A 80 25.804 -3.663 -7.000 1.00 0.00 H new ATOM 0 HG3 PRO A 80 24.805 -4.808 -7.873 1.00 0.00 H new ATOM 0 HD2 PRO A 80 24.467 -1.834 -7.598 1.00 0.00 H new ATOM 0 HD3 PRO A 80 24.094 -2.864 -8.966 1.00 0.00 H new ATOM 150 N GLY A 81 20.803 -4.085 -4.647 1.00 0.00 N ATOM 151 CA GLY A 81 20.040 -3.656 -3.490 1.00 0.00 C ATOM 152 C GLY A 81 19.501 -4.824 -2.691 1.00 0.00 C ATOM 153 O GLY A 81 19.977 -5.952 -2.830 1.00 0.00 O ATOM 0 H GLY A 81 20.479 -4.953 -5.075 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.672 -3.041 -2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.211 -3.029 -3.817 1.00 0.00 H new ATOM 157 N LYS A 82 18.509 -4.557 -1.849 1.00 0.00 N ATOM 158 CA LYS A 82 17.908 -5.598 -1.025 1.00 0.00 C ATOM 159 C LYS A 82 16.386 -5.515 -1.064 1.00 0.00 C ATOM 160 O LYS A 82 15.817 -4.443 -1.265 1.00 0.00 O ATOM 161 CB LYS A 82 18.399 -5.482 0.419 1.00 0.00 C ATOM 162 CG LYS A 82 19.846 -5.911 0.606 1.00 0.00 C ATOM 163 CD LYS A 82 20.551 -5.053 1.645 1.00 0.00 C ATOM 164 CE LYS A 82 19.971 -5.271 3.033 1.00 0.00 C ATOM 165 NZ LYS A 82 18.940 -4.251 3.371 1.00 0.00 N ATOM 0 H LYS A 82 18.105 -3.630 -1.719 1.00 0.00 H new ATOM 0 HA LYS A 82 18.211 -6.564 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 82 18.289 -4.449 0.749 1.00 0.00 H new ATOM 0 HB3 LYS A 82 17.762 -6.091 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 82 19.880 -6.957 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 82 20.374 -5.840 -0.345 1.00 0.00 H new ATOM 0 HD2 LYS A 82 21.615 -5.290 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 82 20.460 -4.002 1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 82 19.529 -6.266 3.090 1.00 0.00 H new ATOM 0 HE3 LYS A 82 20.772 -5.235 3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 18.791 -4.236 4.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 19.262 -3.314 3.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 18.047 -4.490 2.895 1.00 0.00 H new ATOM 179 N CYS A 83 15.732 -6.656 -0.872 1.00 0.00 N ATOM 180 CA CYS A 83 14.275 -6.715 -0.884 1.00 0.00 C ATOM 181 C CYS A 83 13.732 -6.979 0.515 1.00 0.00 C ATOM 182 O CYS A 83 14.121 -7.947 1.172 1.00 0.00 O ATOM 183 CB CYS A 83 13.795 -7.805 -1.844 1.00 0.00 C ATOM 184 SG CYS A 83 11.982 -7.929 -1.981 1.00 0.00 S ATOM 0 H CYS A 83 16.189 -7.553 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 83 13.900 -5.750 -1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.211 -7.612 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.190 -8.765 -1.513 1.00 0.00 H new ATOM 189 N VAL A 84 12.830 -6.113 0.966 1.00 0.00 N ATOM 190 CA VAL A 84 12.229 -6.249 2.288 1.00 0.00 C ATOM 191 C VAL A 84 10.744 -5.911 2.252 1.00 0.00 C ATOM 192 O VAL A 84 10.280 -5.200 1.361 1.00 0.00 O ATOM 193 CB VAL A 84 12.926 -5.342 3.319 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.343 -5.824 3.587 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.928 -3.896 2.845 1.00 0.00 C ATOM 0 H VAL A 84 12.499 -5.308 0.434 1.00 0.00 H new ATOM 0 HA VAL A 84 12.356 -7.289 2.588 1.00 0.00 H new ATOM 0 HB VAL A 84 12.368 -5.393 4.254 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.818 -5.170 4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.314 -6.842 3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.915 -5.807 2.659 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.425 -3.271 3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.459 -3.825 1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.901 -3.555 2.712 1.00 0.00 H new ATOM 205 N ASN A 85 9.999 -6.430 3.225 1.00 0.00 N ATOM 206 CA ASN A 85 8.562 -6.186 3.306 1.00 0.00 C ATOM 207 C ASN A 85 8.248 -4.693 3.237 1.00 0.00 C ATOM 208 O ASN A 85 9.152 -3.861 3.153 1.00 0.00 O ATOM 209 CB ASN A 85 7.997 -6.777 4.599 1.00 0.00 C ATOM 210 CG ASN A 85 6.589 -7.312 4.424 1.00 0.00 C ATOM 211 OD1 ASN A 85 5.681 -6.961 5.176 1.00 0.00 O ATOM 212 ND2 ASN A 85 6.401 -8.168 3.426 1.00 0.00 N ATOM 0 H ASN A 85 10.368 -7.023 3.969 1.00 0.00 H new ATOM 0 HA ASN A 85 8.092 -6.673 2.451 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.648 -7.581 4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 85 7.998 -6.012 5.376 1.00 0.00 H new ATOM 0 HD21 ASN A 85 5.475 -8.562 3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 85 7.183 -8.432 2.826 1.00 0.00 H new ATOM 219 N ILE A 86 6.961 -4.366 3.273 1.00 0.00 N ATOM 220 CA ILE A 86 6.521 -2.975 3.214 1.00 0.00 C ATOM 221 C ILE A 86 6.518 -2.329 4.600 1.00 0.00 C ATOM 222 O ILE A 86 6.112 -1.176 4.756 1.00 0.00 O ATOM 223 CB ILE A 86 5.111 -2.865 2.598 1.00 0.00 C ATOM 224 CG1 ILE A 86 4.048 -3.378 3.575 1.00 0.00 C ATOM 225 CG2 ILE A 86 5.055 -3.643 1.294 1.00 0.00 C ATOM 226 CD1 ILE A 86 3.221 -2.277 4.201 1.00 0.00 C ATOM 0 H ILE A 86 6.203 -5.045 3.343 1.00 0.00 H new ATOM 0 HA ILE A 86 7.232 -2.444 2.581 1.00 0.00 H new ATOM 0 HB ILE A 86 4.901 -1.815 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.385 -4.065 3.050 1.00 0.00 H new ATOM 0 HG13 ILE A 86 4.537 -3.948 4.365 1.00 0.00 H new ATOM 0 HG21 ILE A 86 4.057 -3.561 0.864 1.00 0.00 H new ATOM 0 HG22 ILE A 86 5.785 -3.235 0.595 1.00 0.00 H new ATOM 0 HG23 ILE A 86 5.283 -4.692 1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 86 2.489 -2.713 4.881 1.00 0.00 H new ATOM 0 HD12 ILE A 86 3.873 -1.602 4.755 1.00 0.00 H new ATOM 0 HD13 ILE A 86 2.703 -1.721 3.419 1.00 0.00 H new ATOM 238 N LYS A 87 6.969 -3.076 5.599 1.00 0.00 N ATOM 239 CA LYS A 87 7.016 -2.576 6.969 1.00 0.00 C ATOM 240 C LYS A 87 8.416 -2.723 7.559 1.00 0.00 C ATOM 241 O LYS A 87 8.585 -2.755 8.777 1.00 0.00 O ATOM 242 CB LYS A 87 6.004 -3.321 7.840 1.00 0.00 C ATOM 243 CG LYS A 87 6.223 -4.825 7.874 1.00 0.00 C ATOM 244 CD LYS A 87 4.988 -5.556 8.376 1.00 0.00 C ATOM 245 CE LYS A 87 5.121 -5.931 9.843 1.00 0.00 C ATOM 246 NZ LYS A 87 4.354 -7.163 10.174 1.00 0.00 N ATOM 0 H LYS A 87 7.308 -4.031 5.487 1.00 0.00 H new ATOM 0 HA LYS A 87 6.761 -1.516 6.949 1.00 0.00 H new ATOM 0 HB2 LYS A 87 6.056 -2.931 8.857 1.00 0.00 H new ATOM 0 HB3 LYS A 87 4.999 -3.117 7.471 1.00 0.00 H new ATOM 0 HG2 LYS A 87 6.476 -5.180 6.875 1.00 0.00 H new ATOM 0 HG3 LYS A 87 7.071 -5.056 8.519 1.00 0.00 H new ATOM 0 HD2 LYS A 87 4.110 -4.925 8.239 1.00 0.00 H new ATOM 0 HD3 LYS A 87 4.830 -6.456 7.782 1.00 0.00 H new ATOM 0 HE2 LYS A 87 6.173 -6.083 10.085 1.00 0.00 H new ATOM 0 HE3 LYS A 87 4.767 -5.106 10.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 4.471 -7.384 11.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 3.346 -7.010 9.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 4.708 -7.956 9.602 1.00 0.00 H new ATOM 260 N LYS A 88 9.413 -2.811 6.686 1.00 0.00 N ATOM 261 CA LYS A 88 10.799 -2.953 7.118 1.00 0.00 C ATOM 262 C LYS A 88 11.656 -1.820 6.566 1.00 0.00 C ATOM 263 O LYS A 88 12.554 -1.320 7.244 1.00 0.00 O ATOM 264 CB LYS A 88 11.361 -4.300 6.666 1.00 0.00 C ATOM 265 CG LYS A 88 12.365 -4.897 7.638 1.00 0.00 C ATOM 266 CD LYS A 88 12.556 -6.388 7.401 1.00 0.00 C ATOM 267 CE LYS A 88 12.556 -7.165 8.707 1.00 0.00 C ATOM 268 NZ LYS A 88 11.825 -8.457 8.587 1.00 0.00 N ATOM 0 H LYS A 88 9.288 -2.787 5.674 1.00 0.00 H new ATOM 0 HA LYS A 88 10.822 -2.906 8.207 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.537 -5.001 6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 88 11.838 -4.177 5.694 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.322 -4.386 7.533 1.00 0.00 H new ATOM 0 HG3 LYS A 88 12.025 -4.731 8.660 1.00 0.00 H new ATOM 0 HD2 LYS A 88 11.760 -6.760 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 88 13.497 -6.556 6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 88 13.584 -7.357 9.015 1.00 0.00 H new ATOM 0 HE3 LYS A 88 12.097 -6.560 9.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 11.849 -8.955 9.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 10.837 -8.273 8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 12.278 -9.046 7.859 1.00 0.00 H new ATOM 282 N CYS A 89 11.373 -1.417 5.331 1.00 0.00 N ATOM 283 CA CYS A 89 12.120 -0.341 4.690 1.00 0.00 C ATOM 284 C CYS A 89 11.743 1.011 5.288 1.00 0.00 C ATOM 285 O CYS A 89 10.568 1.372 5.342 1.00 0.00 O ATOM 286 CB CYS A 89 11.860 -0.337 3.182 1.00 0.00 C ATOM 287 SG CYS A 89 13.229 0.351 2.194 1.00 0.00 S ATOM 0 H CYS A 89 10.633 -1.819 4.755 1.00 0.00 H new ATOM 0 HA CYS A 89 13.182 -0.513 4.866 1.00 0.00 H new ATOM 0 HB2 CYS A 89 11.667 -1.359 2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 89 10.956 0.238 2.981 1.00 0.00 H new ATOM 292 N THR A 90 12.749 1.754 5.738 1.00 0.00 N ATOM 293 CA THR A 90 12.525 3.065 6.336 1.00 0.00 C ATOM 294 C THR A 90 11.859 4.013 5.344 1.00 0.00 C ATOM 295 O THR A 90 11.058 4.866 5.727 1.00 0.00 O ATOM 296 CB THR A 90 13.848 3.660 6.822 1.00 0.00 C ATOM 297 OG1 THR A 90 13.630 4.902 7.468 1.00 0.00 O ATOM 298 CG2 THR A 90 14.846 3.890 5.709 1.00 0.00 C ATOM 0 H THR A 90 13.728 1.470 5.700 1.00 0.00 H new ATOM 0 HA THR A 90 11.858 2.937 7.188 1.00 0.00 H new ATOM 0 HB THR A 90 14.261 2.923 7.510 1.00 0.00 H new ATOM 0 HG1 THR A 90 14.487 5.267 7.773 1.00 0.00 H new ATOM 0 HG21 THR A 90 15.761 4.313 6.123 1.00 0.00 H new ATOM 0 HG22 THR A 90 15.073 2.942 5.222 1.00 0.00 H new ATOM 0 HG23 THR A 90 14.424 4.581 4.979 1.00 0.00 H new ATOM 306 N HIS A 91 12.196 3.861 4.068 1.00 0.00 N ATOM 307 CA HIS A 91 11.630 4.707 3.023 1.00 0.00 C ATOM 308 C HIS A 91 10.116 4.544 2.952 1.00 0.00 C ATOM 309 O HIS A 91 9.386 5.512 2.742 1.00 0.00 O ATOM 310 CB HIS A 91 12.258 4.373 1.667 1.00 0.00 C ATOM 311 CG HIS A 91 13.295 5.361 1.229 1.00 0.00 C ATOM 312 ND1 HIS A 91 14.611 5.304 1.637 1.00 0.00 N ATOM 313 CD2 HIS A 91 13.203 6.436 0.410 1.00 0.00 C ATOM 314 CE1 HIS A 91 15.283 6.302 1.091 1.00 0.00 C ATOM 315 NE2 HIS A 91 14.453 7.002 0.341 1.00 0.00 N ATOM 0 H HIS A 91 12.857 3.161 3.732 1.00 0.00 H new ATOM 0 HA HIS A 91 11.854 5.745 3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 91 12.710 3.383 1.719 1.00 0.00 H new ATOM 0 HB3 HIS A 91 11.472 4.325 0.913 1.00 0.00 H new ATOM 0 HD2 HIS A 91 12.313 6.783 -0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 91 16.333 6.510 1.234 1.00 0.00 H new ATOM 0 HE2 HIS A 91 14.700 7.829 -0.202 1.00 0.00 H new ATOM 324 N LEU A 92 9.652 3.312 3.126 1.00 0.00 N ATOM 325 CA LEU A 92 8.224 3.021 3.084 1.00 0.00 C ATOM 326 C LEU A 92 7.512 3.637 4.280 1.00 0.00 C ATOM 327 O LEU A 92 6.409 4.170 4.155 1.00 0.00 O ATOM 328 CB LEU A 92 7.991 1.508 3.055 1.00 0.00 C ATOM 329 CG LEU A 92 7.878 0.900 1.654 1.00 0.00 C ATOM 330 CD1 LEU A 92 9.081 0.017 1.355 1.00 0.00 C ATOM 331 CD2 LEU A 92 6.588 0.105 1.519 1.00 0.00 C ATOM 0 H LEU A 92 10.244 2.499 3.297 1.00 0.00 H new ATOM 0 HA LEU A 92 7.813 3.460 2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 92 8.810 1.019 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 92 7.078 1.285 3.607 1.00 0.00 H new ATOM 0 HG LEU A 92 7.859 1.713 0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 92 8.982 -0.406 0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 92 9.992 0.613 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 92 9.131 -0.789 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 92 6.525 -0.319 0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 92 6.577 -0.699 2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 92 5.736 0.763 1.688 1.00 0.00 H new ATOM 343 N ALA A 93 8.151 3.560 5.441 1.00 0.00 N ATOM 344 CA ALA A 93 7.585 4.109 6.668 1.00 0.00 C ATOM 345 C ALA A 93 7.463 5.627 6.582 1.00 0.00 C ATOM 346 O ALA A 93 6.549 6.219 7.157 1.00 0.00 O ATOM 347 CB ALA A 93 8.435 3.711 7.864 1.00 0.00 C ATOM 0 H ALA A 93 9.064 3.121 5.559 1.00 0.00 H new ATOM 0 HA ALA A 93 6.584 3.697 6.796 1.00 0.00 H new ATOM 0 HB1 ALA A 93 8.001 4.127 8.773 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.467 2.624 7.942 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.447 4.096 7.735 1.00 0.00 H new ATOM 353 N GLU A 94 8.391 6.252 5.865 1.00 0.00 N ATOM 354 CA GLU A 94 8.387 7.702 5.707 1.00 0.00 C ATOM 355 C GLU A 94 7.217 8.151 4.840 1.00 0.00 C ATOM 356 O GLU A 94 6.601 9.186 5.096 1.00 0.00 O ATOM 357 CB GLU A 94 9.709 8.172 5.094 1.00 0.00 C ATOM 358 CG GLU A 94 10.497 9.108 5.995 1.00 0.00 C ATOM 359 CD GLU A 94 11.992 9.030 5.750 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.501 7.909 5.543 1.00 0.00 O ATOM 361 OE2 GLU A 94 12.653 10.089 5.765 1.00 0.00 O ATOM 0 H GLU A 94 9.155 5.777 5.384 1.00 0.00 H new ATOM 0 HA GLU A 94 8.274 8.152 6.693 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.323 7.301 4.863 1.00 0.00 H new ATOM 0 HB3 GLU A 94 9.503 8.677 4.150 1.00 0.00 H new ATOM 0 HG2 GLU A 94 10.159 10.132 5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 94 10.290 8.864 7.037 1.00 0.00 H new ATOM 368 N ILE A 95 6.916 7.366 3.812 1.00 0.00 N ATOM 369 CA ILE A 95 5.820 7.683 2.904 1.00 0.00 C ATOM 370 C ILE A 95 4.472 7.501 3.590 1.00 0.00 C ATOM 371 O ILE A 95 3.537 8.270 3.362 1.00 0.00 O ATOM 372 CB ILE A 95 5.865 6.801 1.640 1.00 0.00 C ATOM 373 CG1 ILE A 95 7.256 6.846 1.007 1.00 0.00 C ATOM 374 CG2 ILE A 95 4.809 7.252 0.641 1.00 0.00 C ATOM 375 CD1 ILE A 95 7.617 5.588 0.249 1.00 0.00 C ATOM 0 H ILE A 95 7.415 6.506 3.586 1.00 0.00 H new ATOM 0 HA ILE A 95 5.939 8.727 2.613 1.00 0.00 H new ATOM 0 HB ILE A 95 5.651 5.772 1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 95 7.310 7.697 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 95 7.997 7.014 1.789 1.00 0.00 H new ATOM 0 HG21 ILE A 95 4.853 6.620 -0.246 1.00 0.00 H new ATOM 0 HG22 ILE A 95 3.821 7.172 1.095 1.00 0.00 H new ATOM 0 HG23 ILE A 95 4.995 8.288 0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 95 8.617 5.692 -0.173 1.00 0.00 H new ATOM 0 HD12 ILE A 95 7.596 4.735 0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 95 6.899 5.429 -0.555 1.00 0.00 H new ATOM 387 N GLU A 96 4.378 6.479 4.434 1.00 0.00 N ATOM 388 CA GLU A 96 3.143 6.193 5.157 1.00 0.00 C ATOM 389 C GLU A 96 2.873 7.255 6.216 1.00 0.00 C ATOM 390 O GLU A 96 1.721 7.552 6.532 1.00 0.00 O ATOM 391 CB GLU A 96 3.220 4.811 5.810 1.00 0.00 C ATOM 392 CG GLU A 96 2.727 3.687 4.915 1.00 0.00 C ATOM 393 CD GLU A 96 3.288 2.336 5.312 1.00 0.00 C ATOM 394 OE1 GLU A 96 4.500 2.111 5.106 1.00 0.00 O ATOM 395 OE2 GLU A 96 2.517 1.501 5.832 1.00 0.00 O ATOM 0 H GLU A 96 5.142 5.834 4.635 1.00 0.00 H new ATOM 0 HA GLU A 96 2.321 6.205 4.441 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.253 4.610 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 96 2.631 4.819 6.727 1.00 0.00 H new ATOM 0 HG2 GLU A 96 1.638 3.649 4.952 1.00 0.00 H new ATOM 0 HG3 GLU A 96 3.003 3.902 3.883 1.00 0.00 H new ATOM 402 N GLU A 97 3.942 7.824 6.764 1.00 0.00 N ATOM 403 CA GLU A 97 3.818 8.853 7.791 1.00 0.00 C ATOM 404 C GLU A 97 3.391 10.185 7.182 1.00 0.00 C ATOM 405 O GLU A 97 2.688 10.971 7.816 1.00 0.00 O ATOM 406 CB GLU A 97 5.145 9.023 8.535 1.00 0.00 C ATOM 407 CG GLU A 97 5.003 9.719 9.878 1.00 0.00 C ATOM 408 CD GLU A 97 5.366 11.190 9.814 1.00 0.00 C ATOM 409 OE1 GLU A 97 6.575 11.504 9.835 1.00 0.00 O ATOM 410 OE2 GLU A 97 4.442 12.026 9.744 1.00 0.00 O ATOM 0 H GLU A 97 4.903 7.590 6.515 1.00 0.00 H new ATOM 0 HA GLU A 97 3.050 8.534 8.496 1.00 0.00 H new ATOM 0 HB2 GLU A 97 5.594 8.042 8.689 1.00 0.00 H new ATOM 0 HB3 GLU A 97 5.832 9.593 7.910 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.976 9.617 10.229 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.641 9.223 10.609 1.00 0.00 H new ATOM 417 N ASP A 98 3.819 10.432 5.947 1.00 0.00 N ATOM 418 CA ASP A 98 3.480 11.670 5.254 1.00 0.00 C ATOM 419 C ASP A 98 2.786 11.379 3.924 1.00 0.00 C ATOM 420 O ASP A 98 3.430 10.978 2.957 1.00 0.00 O ATOM 421 CB ASP A 98 4.741 12.500 5.009 1.00 0.00 C ATOM 422 CG ASP A 98 5.470 12.838 6.295 1.00 0.00 C ATOM 423 OD1 ASP A 98 6.296 12.014 6.743 1.00 0.00 O ATOM 424 OD2 ASP A 98 5.216 13.926 6.854 1.00 0.00 O ATOM 0 H ASP A 98 4.401 9.792 5.407 1.00 0.00 H new ATOM 0 HA ASP A 98 2.794 12.235 5.886 1.00 0.00 H new ATOM 0 HB2 ASP A 98 5.412 11.951 4.348 1.00 0.00 H new ATOM 0 HB3 ASP A 98 4.471 13.422 4.494 1.00 0.00 H new ATOM 429 N PRO A 99 1.456 11.578 3.856 1.00 0.00 N ATOM 430 CA PRO A 99 0.685 11.334 2.633 1.00 0.00 C ATOM 431 C PRO A 99 0.970 12.372 1.553 1.00 0.00 C ATOM 432 O PRO A 99 0.077 13.110 1.135 1.00 0.00 O ATOM 433 CB PRO A 99 -0.768 11.432 3.103 1.00 0.00 C ATOM 434 CG PRO A 99 -0.719 12.327 4.292 1.00 0.00 C ATOM 435 CD PRO A 99 0.600 12.057 4.961 1.00 0.00 C ATOM 0 HA PRO A 99 0.934 10.376 2.178 1.00 0.00 H new ATOM 0 HB2 PRO A 99 -1.410 11.843 2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 99 -1.168 10.451 3.361 1.00 0.00 H new ATOM 0 HG2 PRO A 99 -0.799 13.373 3.996 1.00 0.00 H new ATOM 0 HG3 PRO A 99 -1.549 12.122 4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 99 1.007 12.956 5.423 1.00 0.00 H new ATOM 0 HD3 PRO A 99 0.505 11.309 5.748 1.00 0.00 H new ATOM 443 N ILE A 100 2.220 12.424 1.104 1.00 0.00 N ATOM 444 CA ILE A 100 2.624 13.373 0.072 1.00 0.00 C ATOM 445 C ILE A 100 3.735 12.796 -0.799 1.00 0.00 C ATOM 446 O ILE A 100 4.256 11.717 -0.523 1.00 0.00 O ATOM 447 CB ILE A 100 3.102 14.703 0.684 1.00 0.00 C ATOM 448 CG1 ILE A 100 4.157 14.445 1.764 1.00 0.00 C ATOM 449 CG2 ILE A 100 1.923 15.475 1.259 1.00 0.00 C ATOM 450 CD1 ILE A 100 5.570 14.732 1.307 1.00 0.00 C ATOM 0 H ILE A 100 2.971 11.820 1.439 1.00 0.00 H new ATOM 0 HA ILE A 100 1.745 13.564 -0.544 1.00 0.00 H new ATOM 0 HB ILE A 100 3.557 15.305 -0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 100 3.933 15.061 2.635 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.091 13.405 2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 100 2.276 16.413 1.688 1.00 0.00 H new ATOM 0 HG22 ILE A 100 1.205 15.686 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 100 1.442 14.880 2.035 1.00 0.00 H new ATOM 0 HD11 ILE A 100 6.265 14.528 2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 100 5.813 14.097 0.455 1.00 0.00 H new ATOM 0 HD13 ILE A 100 5.652 15.779 1.014 1.00 0.00 H new ATOM 462 N GLY A 101 4.093 13.526 -1.851 1.00 0.00 N ATOM 463 CA GLY A 101 5.140 13.072 -2.746 1.00 0.00 C ATOM 464 C GLY A 101 4.647 12.034 -3.736 1.00 0.00 C ATOM 465 O GLY A 101 4.842 10.835 -3.537 1.00 0.00 O ATOM 0 H GLY A 101 3.676 14.423 -2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 101 5.544 13.926 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 101 5.957 12.652 -2.160 1.00 0.00 H new ATOM 469 N GLU A 102 4.008 12.497 -4.806 1.00 0.00 N ATOM 470 CA GLU A 102 3.485 11.601 -5.831 1.00 0.00 C ATOM 471 C GLU A 102 4.613 10.827 -6.506 1.00 0.00 C ATOM 472 O GLU A 102 4.429 9.687 -6.932 1.00 0.00 O ATOM 473 CB GLU A 102 2.697 12.393 -6.876 1.00 0.00 C ATOM 474 CG GLU A 102 1.210 12.485 -6.576 1.00 0.00 C ATOM 475 CD GLU A 102 0.354 12.317 -7.815 1.00 0.00 C ATOM 476 OE1 GLU A 102 0.737 12.849 -8.879 1.00 0.00 O ATOM 477 OE2 GLU A 102 -0.701 11.654 -7.724 1.00 0.00 O ATOM 0 H GLU A 102 3.840 13.487 -4.985 1.00 0.00 H new ATOM 0 HA GLU A 102 2.818 10.887 -5.348 1.00 0.00 H new ATOM 0 HB2 GLU A 102 3.109 13.400 -6.943 1.00 0.00 H new ATOM 0 HB3 GLU A 102 2.834 11.927 -7.852 1.00 0.00 H new ATOM 0 HG2 GLU A 102 0.942 11.720 -5.847 1.00 0.00 H new ATOM 0 HG3 GLU A 102 0.995 13.450 -6.118 1.00 0.00 H new ATOM 484 N ASP A 103 5.780 11.455 -6.600 1.00 0.00 N ATOM 485 CA ASP A 103 6.939 10.827 -7.224 1.00 0.00 C ATOM 486 C ASP A 103 7.508 9.723 -6.337 1.00 0.00 C ATOM 487 O ASP A 103 8.108 8.766 -6.829 1.00 0.00 O ATOM 488 CB ASP A 103 8.017 11.873 -7.511 1.00 0.00 C ATOM 489 CG ASP A 103 9.059 11.374 -8.494 1.00 0.00 C ATOM 490 OD1 ASP A 103 9.894 10.534 -8.098 1.00 0.00 O ATOM 491 OD2 ASP A 103 9.039 11.824 -9.659 1.00 0.00 O ATOM 0 H ASP A 103 5.949 12.399 -6.252 1.00 0.00 H new ATOM 0 HA ASP A 103 6.615 10.379 -8.164 1.00 0.00 H new ATOM 0 HB2 ASP A 103 7.549 12.774 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 103 8.506 12.152 -6.578 1.00 0.00 H new ATOM 496 N GLU A 104 7.317 9.861 -5.029 1.00 0.00 N ATOM 497 CA GLU A 104 7.816 8.875 -4.076 1.00 0.00 C ATOM 498 C GLU A 104 6.982 7.598 -4.122 1.00 0.00 C ATOM 499 O GLU A 104 7.518 6.492 -4.047 1.00 0.00 O ATOM 500 CB GLU A 104 7.809 9.453 -2.660 1.00 0.00 C ATOM 501 CG GLU A 104 9.020 9.051 -1.834 1.00 0.00 C ATOM 502 CD GLU A 104 10.314 9.622 -2.381 1.00 0.00 C ATOM 503 OE1 GLU A 104 10.325 10.812 -2.759 1.00 0.00 O ATOM 504 OE2 GLU A 104 11.317 8.879 -2.431 1.00 0.00 O ATOM 0 H GLU A 104 6.821 10.645 -4.605 1.00 0.00 H new ATOM 0 HA GLU A 104 8.840 8.626 -4.354 1.00 0.00 H new ATOM 0 HB2 GLU A 104 7.765 10.540 -2.720 1.00 0.00 H new ATOM 0 HB3 GLU A 104 6.905 9.126 -2.147 1.00 0.00 H new ATOM 0 HG2 GLU A 104 8.883 9.389 -0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 104 9.091 7.964 -1.805 1.00 0.00 H new ATOM 511 N THR A 105 5.670 7.759 -4.242 1.00 0.00 N ATOM 512 CA THR A 105 4.763 6.617 -4.296 1.00 0.00 C ATOM 513 C THR A 105 4.885 5.888 -5.630 1.00 0.00 C ATOM 514 O THR A 105 4.677 4.675 -5.706 1.00 0.00 O ATOM 515 CB THR A 105 3.320 7.072 -4.075 1.00 0.00 C ATOM 516 OG1 THR A 105 2.450 5.956 -3.992 1.00 0.00 O ATOM 517 CG2 THR A 105 2.796 7.979 -5.168 1.00 0.00 C ATOM 0 H THR A 105 5.210 8.667 -4.304 1.00 0.00 H new ATOM 0 HA THR A 105 5.041 5.926 -3.500 1.00 0.00 H new ATOM 0 HB THR A 105 3.339 7.634 -3.141 1.00 0.00 H new ATOM 0 HG1 THR A 105 1.532 6.267 -3.849 1.00 0.00 H new ATOM 0 HG21 THR A 105 1.767 8.262 -4.944 1.00 0.00 H new ATOM 0 HG22 THR A 105 3.414 8.875 -5.225 1.00 0.00 H new ATOM 0 HG23 THR A 105 2.829 7.454 -6.123 1.00 0.00 H new ATOM 525 N THR A 106 5.225 6.631 -6.677 1.00 0.00 N ATOM 526 CA THR A 106 5.376 6.054 -8.006 1.00 0.00 C ATOM 527 C THR A 106 6.687 5.283 -8.115 1.00 0.00 C ATOM 528 O THR A 106 6.758 4.250 -8.778 1.00 0.00 O ATOM 529 CB THR A 106 5.324 7.152 -9.069 1.00 0.00 C ATOM 530 OG1 THR A 106 4.151 7.935 -8.925 1.00 0.00 O ATOM 531 CG2 THR A 106 5.346 6.616 -10.486 1.00 0.00 C ATOM 0 H THR A 106 5.401 7.635 -6.630 1.00 0.00 H new ATOM 0 HA THR A 106 4.552 5.360 -8.172 1.00 0.00 H new ATOM 0 HB THR A 106 6.221 7.750 -8.910 1.00 0.00 H new ATOM 0 HG1 THR A 106 4.337 8.699 -8.340 1.00 0.00 H new ATOM 0 HG21 THR A 106 5.307 7.447 -11.190 1.00 0.00 H new ATOM 0 HG22 THR A 106 6.262 6.048 -10.646 1.00 0.00 H new ATOM 0 HG23 THR A 106 4.485 5.967 -10.643 1.00 0.00 H new ATOM 539 N TYR A 107 7.719 5.791 -7.452 1.00 0.00 N ATOM 540 CA TYR A 107 9.027 5.149 -7.469 1.00 0.00 C ATOM 541 C TYR A 107 8.993 3.840 -6.686 1.00 0.00 C ATOM 542 O TYR A 107 9.679 2.879 -7.032 1.00 0.00 O ATOM 543 CB TYR A 107 10.088 6.081 -6.882 1.00 0.00 C ATOM 544 CG TYR A 107 11.461 5.897 -7.487 1.00 0.00 C ATOM 545 CD1 TYR A 107 12.178 4.724 -7.287 1.00 0.00 C ATOM 546 CD2 TYR A 107 12.041 6.897 -8.259 1.00 0.00 C ATOM 547 CE1 TYR A 107 13.432 4.551 -7.840 1.00 0.00 C ATOM 548 CE2 TYR A 107 13.296 6.732 -8.814 1.00 0.00 C ATOM 549 CZ TYR A 107 13.987 5.557 -8.602 1.00 0.00 C ATOM 550 OH TYR A 107 15.237 5.389 -9.154 1.00 0.00 O ATOM 0 H TYR A 107 7.675 6.645 -6.896 1.00 0.00 H new ATOM 0 HA TYR A 107 9.285 4.930 -8.505 1.00 0.00 H new ATOM 0 HB2 TYR A 107 9.772 7.114 -7.028 1.00 0.00 H new ATOM 0 HB3 TYR A 107 10.150 5.915 -5.806 1.00 0.00 H new ATOM 0 HD1 TYR A 107 11.748 3.934 -6.689 1.00 0.00 H new ATOM 0 HD2 TYR A 107 11.502 7.818 -8.428 1.00 0.00 H new ATOM 0 HE1 TYR A 107 13.975 3.632 -7.676 1.00 0.00 H new ATOM 0 HE2 TYR A 107 13.733 7.519 -9.411 1.00 0.00 H new ATOM 0 HH TYR A 107 15.481 6.191 -9.662 1.00 0.00 H new ATOM 560 N LEU A 108 8.189 3.812 -5.628 1.00 0.00 N ATOM 561 CA LEU A 108 8.063 2.623 -4.795 1.00 0.00 C ATOM 562 C LEU A 108 7.419 1.481 -5.572 1.00 0.00 C ATOM 563 O LEU A 108 7.809 0.323 -5.429 1.00 0.00 O ATOM 564 CB LEU A 108 7.237 2.935 -3.544 1.00 0.00 C ATOM 565 CG LEU A 108 7.573 2.084 -2.319 1.00 0.00 C ATOM 566 CD1 LEU A 108 9.010 2.324 -1.879 1.00 0.00 C ATOM 567 CD2 LEU A 108 6.610 2.384 -1.181 1.00 0.00 C ATOM 0 H LEU A 108 7.615 4.600 -5.328 1.00 0.00 H new ATOM 0 HA LEU A 108 9.064 2.314 -4.493 1.00 0.00 H new ATOM 0 HB2 LEU A 108 7.376 3.985 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 108 6.181 2.802 -3.781 1.00 0.00 H new ATOM 0 HG LEU A 108 7.468 1.034 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 108 9.231 1.710 -1.006 1.00 0.00 H new ATOM 0 HD12 LEU A 108 9.688 2.059 -2.690 1.00 0.00 H new ATOM 0 HD13 LEU A 108 9.142 3.376 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 108 6.864 1.769 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 108 6.683 3.437 -0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 108 5.591 2.161 -1.498 1.00 0.00 H new ATOM 579 N LYS A 109 6.432 1.816 -6.395 1.00 0.00 N ATOM 580 CA LYS A 109 5.735 0.817 -7.199 1.00 0.00 C ATOM 581 C LYS A 109 6.634 0.293 -8.312 1.00 0.00 C ATOM 582 O LYS A 109 6.526 -0.864 -8.721 1.00 0.00 O ATOM 583 CB LYS A 109 4.457 1.410 -7.797 1.00 0.00 C ATOM 584 CG LYS A 109 3.314 0.412 -7.902 1.00 0.00 C ATOM 585 CD LYS A 109 3.261 -0.233 -9.278 1.00 0.00 C ATOM 586 CE LYS A 109 2.149 0.357 -10.130 1.00 0.00 C ATOM 587 NZ LYS A 109 2.216 -0.118 -11.540 1.00 0.00 N ATOM 0 H LYS A 109 6.096 2.770 -6.524 1.00 0.00 H new ATOM 0 HA LYS A 109 5.469 -0.015 -6.547 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.137 2.253 -7.185 1.00 0.00 H new ATOM 0 HB3 LYS A 109 4.678 1.802 -8.790 1.00 0.00 H new ATOM 0 HG2 LYS A 109 3.433 -0.360 -7.142 1.00 0.00 H new ATOM 0 HG3 LYS A 109 2.369 0.917 -7.699 1.00 0.00 H new ATOM 0 HD2 LYS A 109 4.218 -0.096 -9.782 1.00 0.00 H new ATOM 0 HD3 LYS A 109 3.108 -1.307 -9.171 1.00 0.00 H new ATOM 0 HE2 LYS A 109 1.183 0.088 -9.702 1.00 0.00 H new ATOM 0 HE3 LYS A 109 2.215 1.445 -10.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 1.441 0.308 -12.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 3.127 0.160 -11.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 2.127 -1.154 -11.562 1.00 0.00 H new ATOM 601 N ASN A 110 7.528 1.150 -8.796 1.00 0.00 N ATOM 602 CA ASN A 110 8.451 0.772 -9.858 1.00 0.00 C ATOM 603 C ASN A 110 9.564 -0.119 -9.315 1.00 0.00 C ATOM 604 O ASN A 110 10.107 -0.958 -10.033 1.00 0.00 O ATOM 605 CB ASN A 110 9.048 2.020 -10.510 1.00 0.00 C ATOM 606 CG ASN A 110 9.136 1.896 -12.019 1.00 0.00 C ATOM 607 OD1 ASN A 110 9.185 0.793 -12.562 1.00 0.00 O ATOM 608 ND2 ASN A 110 9.157 3.033 -12.706 1.00 0.00 N ATOM 0 H ASN A 110 7.632 2.111 -8.469 1.00 0.00 H new ATOM 0 HA ASN A 110 7.896 0.211 -10.610 1.00 0.00 H new ATOM 0 HB2 ASN A 110 8.439 2.887 -10.254 1.00 0.00 H new ATOM 0 HB3 ASN A 110 10.044 2.198 -10.104 1.00 0.00 H new ATOM 0 HD21 ASN A 110 9.216 3.013 -13.724 1.00 0.00 H new ATOM 0 HD22 ASN A 110 9.114 3.926 -12.215 1.00 0.00 H new ATOM 615 N SER A 111 9.896 0.069 -8.041 1.00 0.00 N ATOM 616 CA SER A 111 10.942 -0.718 -7.399 1.00 0.00 C ATOM 617 C SER A 111 10.335 -1.786 -6.497 1.00 0.00 C ATOM 618 O SER A 111 10.816 -2.025 -5.387 1.00 0.00 O ATOM 619 CB SER A 111 11.869 0.189 -6.589 1.00 0.00 C ATOM 620 OG SER A 111 12.989 -0.530 -6.101 1.00 0.00 O ATOM 0 H SER A 111 9.455 0.760 -7.433 1.00 0.00 H new ATOM 0 HA SER A 111 11.524 -1.212 -8.177 1.00 0.00 H new ATOM 0 HB2 SER A 111 12.208 1.017 -7.212 1.00 0.00 H new ATOM 0 HB3 SER A 111 11.319 0.623 -5.754 1.00 0.00 H new ATOM 0 HG SER A 111 12.912 -0.636 -5.130 1.00 0.00 H new ATOM 626 N VAL A 112 9.278 -2.429 -6.980 1.00 0.00 N ATOM 627 CA VAL A 112 8.605 -3.471 -6.221 1.00 0.00 C ATOM 628 C VAL A 112 9.213 -4.835 -6.513 1.00 0.00 C ATOM 629 O VAL A 112 9.654 -5.107 -7.630 1.00 0.00 O ATOM 630 CB VAL A 112 7.096 -3.514 -6.534 1.00 0.00 C ATOM 631 CG1 VAL A 112 6.423 -2.228 -6.082 1.00 0.00 C ATOM 632 CG2 VAL A 112 6.861 -3.761 -8.017 1.00 0.00 C ATOM 0 H VAL A 112 8.869 -2.245 -7.896 1.00 0.00 H new ATOM 0 HA VAL A 112 8.739 -3.232 -5.166 1.00 0.00 H new ATOM 0 HB VAL A 112 6.652 -4.342 -5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 112 5.358 -2.275 -6.310 1.00 0.00 H new ATOM 0 HG12 VAL A 112 6.559 -2.105 -5.008 1.00 0.00 H new ATOM 0 HG13 VAL A 112 6.869 -1.381 -6.604 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.790 -3.788 -8.216 1.00 0.00 H new ATOM 0 HG22 VAL A 112 7.318 -2.959 -8.596 1.00 0.00 H new ATOM 0 HG23 VAL A 112 7.307 -4.714 -8.302 1.00 0.00 H new ATOM 642 N CYS A 113 9.235 -5.687 -5.498 1.00 0.00 N ATOM 643 CA CYS A 113 9.790 -7.029 -5.632 1.00 0.00 C ATOM 644 C CYS A 113 8.889 -7.907 -6.497 1.00 0.00 C ATOM 645 O CYS A 113 8.353 -8.914 -6.036 1.00 0.00 O ATOM 646 CB CYS A 113 9.986 -7.661 -4.250 1.00 0.00 C ATOM 647 SG CYS A 113 11.668 -8.294 -3.953 1.00 0.00 S ATOM 0 H CYS A 113 8.874 -5.473 -4.569 1.00 0.00 H new ATOM 0 HA CYS A 113 10.760 -6.951 -6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 113 9.748 -6.920 -3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 113 9.275 -8.479 -4.132 1.00 0.00 H new ATOM 652 N ALA A 114 8.727 -7.516 -7.757 1.00 0.00 N ATOM 653 CA ALA A 114 7.893 -8.265 -8.689 1.00 0.00 C ATOM 654 C ALA A 114 8.377 -9.706 -8.823 1.00 0.00 C ATOM 655 O ALA A 114 9.540 -10.007 -8.558 1.00 0.00 O ATOM 656 CB ALA A 114 7.875 -7.578 -10.049 1.00 0.00 C ATOM 0 H ALA A 114 9.163 -6.684 -8.156 1.00 0.00 H new ATOM 0 HA ALA A 114 6.877 -8.289 -8.294 1.00 0.00 H new ATOM 0 HB1 ALA A 114 7.249 -8.147 -10.736 1.00 0.00 H new ATOM 0 HB2 ALA A 114 7.474 -6.570 -9.942 1.00 0.00 H new ATOM 0 HB3 ALA A 114 8.890 -7.524 -10.443 1.00 0.00 H new ATOM 710 N ASN A 119 3.553 -9.676 -1.389 1.00 0.00 N ATOM 711 CA ASN A 119 3.670 -8.236 -1.167 1.00 0.00 C ATOM 712 C ASN A 119 5.059 -7.863 -0.652 1.00 0.00 C ATOM 713 O ASN A 119 5.300 -7.855 0.555 1.00 0.00 O ATOM 714 CB ASN A 119 2.605 -7.768 -0.175 1.00 0.00 C ATOM 715 CG ASN A 119 1.275 -7.481 -0.846 1.00 0.00 C ATOM 716 OD1 ASN A 119 0.295 -8.198 -0.637 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.235 -6.430 -1.655 1.00 0.00 N ATOM 0 HA ASN A 119 3.518 -7.737 -2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 119 2.465 -8.531 0.591 1.00 0.00 H new ATOM 0 HB3 ASN A 119 2.955 -6.869 0.332 1.00 0.00 H new ATOM 0 HD21 ASN A 119 0.368 -6.188 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 119 2.072 -5.864 -1.798 1.00 0.00 H new ATOM 724 N SER A 120 5.970 -7.561 -1.572 1.00 0.00 N ATOM 725 CA SER A 120 7.332 -7.193 -1.203 1.00 0.00 C ATOM 726 C SER A 120 7.812 -5.985 -2.001 1.00 0.00 C ATOM 727 O SER A 120 7.255 -5.659 -3.050 1.00 0.00 O ATOM 728 CB SER A 120 8.278 -8.375 -1.427 1.00 0.00 C ATOM 729 OG SER A 120 7.923 -9.475 -0.608 1.00 0.00 O ATOM 0 H SER A 120 5.790 -7.564 -2.576 1.00 0.00 H new ATOM 0 HA SER A 120 7.333 -6.926 -0.146 1.00 0.00 H new ATOM 0 HB2 SER A 120 8.250 -8.674 -2.475 1.00 0.00 H new ATOM 0 HB3 SER A 120 9.302 -8.071 -1.210 1.00 0.00 H new ATOM 0 HG SER A 120 8.542 -10.217 -0.771 1.00 0.00 H new ATOM 735 N VAL A 121 8.849 -5.326 -1.495 1.00 0.00 N ATOM 736 CA VAL A 121 9.410 -4.153 -2.155 1.00 0.00 C ATOM 737 C VAL A 121 10.929 -4.260 -2.259 1.00 0.00 C ATOM 738 O VAL A 121 11.553 -5.047 -1.547 1.00 0.00 O ATOM 739 CB VAL A 121 9.049 -2.857 -1.403 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.401 -1.636 -2.238 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.574 -2.850 -1.031 1.00 0.00 C ATOM 0 H VAL A 121 9.319 -5.585 -0.628 1.00 0.00 H new ATOM 0 HA VAL A 121 8.979 -4.114 -3.155 1.00 0.00 H new ATOM 0 HB VAL A 121 9.633 -2.818 -0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.138 -0.732 -1.689 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.471 -1.635 -2.448 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.847 -1.665 -3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.337 -1.928 -0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 121 6.970 -2.914 -1.936 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.357 -3.704 -0.389 1.00 0.00 H new ATOM 751 N CYS A 122 11.519 -3.470 -3.150 1.00 0.00 N ATOM 752 CA CYS A 122 12.964 -3.482 -3.343 1.00 0.00 C ATOM 753 C CYS A 122 13.593 -2.177 -2.867 1.00 0.00 C ATOM 754 O CYS A 122 13.219 -1.095 -3.320 1.00 0.00 O ATOM 755 CB CYS A 122 13.307 -3.718 -4.815 1.00 0.00 C ATOM 756 SG CYS A 122 12.780 -5.339 -5.453 1.00 0.00 S ATOM 0 H CYS A 122 11.019 -2.814 -3.750 1.00 0.00 H new ATOM 0 HA CYS A 122 13.372 -4.299 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.842 -2.935 -5.415 1.00 0.00 H new ATOM 0 HB3 CYS A 122 14.385 -3.622 -4.945 1.00 0.00 H new ATOM 761 N CYS A 123 14.552 -2.289 -1.955 1.00 0.00 N ATOM 762 CA CYS A 123 15.240 -1.122 -1.417 1.00 0.00 C ATOM 763 C CYS A 123 16.742 -1.225 -1.651 1.00 0.00 C ATOM 764 O CYS A 123 17.393 -2.151 -1.165 1.00 0.00 O ATOM 765 CB CYS A 123 14.953 -0.979 0.080 1.00 0.00 C ATOM 766 SG CYS A 123 13.191 -0.740 0.482 1.00 0.00 S ATOM 0 H CYS A 123 14.871 -3.179 -1.572 1.00 0.00 H new ATOM 0 HA CYS A 123 14.868 -0.239 -1.936 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.314 -1.869 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.521 -0.134 0.469 1.00 0.00 H new ATOM 771 N GLY A 124 17.290 -0.272 -2.397 1.00 0.00 N ATOM 772 CA GLY A 124 18.714 -0.277 -2.681 1.00 0.00 C ATOM 773 C GLY A 124 19.397 1.003 -2.245 1.00 0.00 C ATOM 774 O GLY A 124 20.478 1.314 -2.788 1.00 0.00 O ATOM 775 OXT GLY A 124 18.852 1.697 -1.360 1.00 0.00 O ATOM 0 H GLY A 124 16.774 0.504 -2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.179 -1.123 -2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.867 -0.421 -3.751 1.00 0.00 H new