USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 442 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 67 THR OG1 : rot -91:sc= -1.66 USER MOD Set 1.2: A 68 ASN :FLIP amide:sc= 0.861 F(o=-5.9,f=-2.7) USER MOD Set 1.3: A 79 SER OG : rot 141:sc= -1.87! USER MOD Set 2.1: A 76 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 77 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 54 SER OG : rot 149:sc= -0.405 USER MOD Set 3.2: A 66 SER OG : rot 171:sc= 0.273 USER MOD Set 4.1: A 61 ASN :FLIP amide:sc= -0.23 F(o=-0.94,f=-0.23) USER MOD Set 4.2: A 62 THR OG1 : rot 180:sc= 0 USER MOD Set 5.1: A 52 THR OG1 : rot 180:sc= 1.03 USER MOD Set 5.2: A 64 THR OG1 : rot 79:sc= 1.26 USER MOD Set 6.1: A 10 SER OG : rot 180:sc= 0 USER MOD Set 6.2: A 11 CYS SG : rot 117:sc= 1.21 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0429 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0363 X(o=-0.036,f=-0.15) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.916 F(o=-2.6!,f=-0.92) USER MOD Single : A 26 THR OG1 : rot 180:sc= -2.1! USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.52! C(o=-3.5!,f=-4.6!) USER MOD Single : A 30 SER OG : rot 26:sc= -2.89! USER MOD Single : A 31 GLN : amide:sc= -1.76 K(o=-1.8,f=-4.3!) USER MOD Single : A 32 HIS : no HD1:sc= -0.0222 X(o=-0.022,f=-0.12) USER MOD Single : A 35 LYS NZ :NH3+ -155:sc= -0.408 (180deg=-1.37!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -150:sc= -2.12 USER MOD Single : A 43 THR OG1 : rot -22:sc= 0.674 USER MOD Single : A 46 ASN : amide:sc= -0.923 X(o=-0.92,f=-1.3!) USER MOD Single : A 47 THR OG1 : rot -55:sc= -0.356 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 50 THR OG1 : rot 20:sc= -1.14! USER MOD Single : A 53 ASN : amide:sc=-0.00265 X(o=-0.0026,f=-0.11) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ -150:sc= -0.413 (180deg=-1.54!) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0.158 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -4.062 14.966 -8.554 1.00 0.00 N ATOM 81 CA CYS A 8 -4.020 15.394 -7.161 1.00 0.00 C ATOM 82 C CYS A 8 -2.884 16.386 -6.929 1.00 0.00 C ATOM 83 O CYS A 8 -1.851 16.042 -6.354 1.00 0.00 O ATOM 84 CB CYS A 8 -3.865 14.181 -6.238 1.00 0.00 C ATOM 85 SG CYS A 8 -5.276 13.922 -5.114 1.00 0.00 S ATOM 0 HA CYS A 8 -4.960 15.895 -6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.730 13.288 -6.848 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.958 14.302 -5.645 1.00 0.00 H new ATOM 90 N THR A 9 -3.084 17.621 -7.378 1.00 0.00 N ATOM 91 CA THR A 9 -2.078 18.666 -7.217 1.00 0.00 C ATOM 92 C THR A 9 -2.371 19.531 -5.992 1.00 0.00 C ATOM 93 O THR A 9 -1.750 20.575 -5.799 1.00 0.00 O ATOM 94 CB THR A 9 -2.019 19.539 -8.472 1.00 0.00 C ATOM 95 OG1 THR A 9 -3.252 19.502 -9.167 1.00 0.00 O ATOM 96 CG2 THR A 9 -0.933 19.123 -9.440 1.00 0.00 C ATOM 0 H THR A 9 -3.933 17.923 -7.856 1.00 0.00 H new ATOM 0 HA THR A 9 -1.112 18.184 -7.069 1.00 0.00 H new ATOM 0 HB THR A 9 -1.798 20.545 -8.114 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.195 20.068 -9.965 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.946 19.783 -10.307 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.038 19.189 -8.948 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.107 18.096 -9.763 1.00 0.00 H new ATOM 104 N SER A 10 -3.319 19.091 -5.166 1.00 0.00 N ATOM 105 CA SER A 10 -3.686 19.830 -3.963 1.00 0.00 C ATOM 106 C SER A 10 -3.391 19.010 -2.711 1.00 0.00 C ATOM 107 O SER A 10 -2.963 19.548 -1.690 1.00 0.00 O ATOM 108 CB SER A 10 -5.167 20.207 -4.003 1.00 0.00 C ATOM 109 OG SER A 10 -5.909 19.281 -4.778 1.00 0.00 O ATOM 0 H SER A 10 -3.845 18.229 -5.309 1.00 0.00 H new ATOM 0 HA SER A 10 -3.088 20.741 -3.929 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.565 20.238 -2.989 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.279 21.208 -4.420 1.00 0.00 H new ATOM 0 HG SER A 10 -6.853 19.544 -4.786 1.00 0.00 H new ATOM 115 N CYS A 11 -3.625 17.704 -2.797 1.00 0.00 N ATOM 116 CA CYS A 11 -3.386 16.809 -1.671 1.00 0.00 C ATOM 117 C CYS A 11 -1.919 16.393 -1.611 1.00 0.00 C ATOM 118 O CYS A 11 -1.186 16.527 -2.591 1.00 0.00 O ATOM 119 CB CYS A 11 -4.274 15.565 -1.777 1.00 0.00 C ATOM 120 SG CYS A 11 -5.950 15.889 -2.422 1.00 0.00 S ATOM 0 H CYS A 11 -3.980 17.243 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.635 17.346 -0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.783 14.837 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.359 15.109 -0.791 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.110 15.260 -3.548 1.00 0.00 H new ATOM 125 N THR A 12 -1.497 15.888 -0.456 1.00 0.00 N ATOM 126 CA THR A 12 -0.119 15.452 -0.270 1.00 0.00 C ATOM 127 C THR A 12 -0.064 14.222 0.627 1.00 0.00 C ATOM 128 O THR A 12 0.639 13.256 0.330 1.00 0.00 O ATOM 129 CB THR A 12 0.719 16.579 0.336 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.041 17.322 1.272 1.00 0.00 O ATOM 131 CG2 THR A 12 1.252 17.549 -0.697 1.00 0.00 C ATOM 0 H THR A 12 -2.091 15.771 0.365 1.00 0.00 H new ATOM 0 HA THR A 12 0.292 15.192 -1.245 1.00 0.00 H new ATOM 0 HB THR A 12 1.563 16.085 0.817 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.513 18.037 1.649 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.837 18.323 -0.201 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.884 17.014 -1.406 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.419 18.009 -1.229 1.00 0.00 H new ATOM 139 N GLY A 13 -0.813 14.264 1.724 1.00 0.00 N ATOM 140 CA GLY A 13 -0.837 13.148 2.647 1.00 0.00 C ATOM 141 C GLY A 13 -1.629 11.969 2.114 1.00 0.00 C ATOM 142 O GLY A 13 -1.074 11.083 1.464 1.00 0.00 O ATOM 0 H GLY A 13 -1.404 15.052 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.185 12.831 2.855 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.269 13.473 3.594 1.00 0.00 H new ATOM 146 N ALA A 14 -2.929 11.960 2.390 1.00 0.00 N ATOM 147 CA ALA A 14 -3.799 10.882 1.934 1.00 0.00 C ATOM 148 C ALA A 14 -4.649 11.328 0.749 1.00 0.00 C ATOM 149 O ALA A 14 -5.182 12.438 0.739 1.00 0.00 O ATOM 150 CB ALA A 14 -4.689 10.407 3.074 1.00 0.00 C ATOM 0 H ALA A 14 -3.403 12.686 2.927 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.171 10.054 1.606 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.334 9.602 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.068 10.042 3.892 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.303 11.236 3.426 1.00 0.00 H new ATOM 156 N CYS A 15 -4.770 10.458 -0.249 1.00 0.00 N ATOM 157 CA CYS A 15 -5.557 10.769 -1.439 1.00 0.00 C ATOM 158 C CYS A 15 -6.891 10.028 -1.417 1.00 0.00 C ATOM 159 O CYS A 15 -6.935 8.811 -1.239 1.00 0.00 O ATOM 160 CB CYS A 15 -4.789 10.414 -2.723 1.00 0.00 C ATOM 161 SG CYS A 15 -3.023 10.018 -2.486 1.00 0.00 S ATOM 0 H CYS A 15 -4.335 9.535 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.747 11.842 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.276 9.561 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.868 11.250 -3.418 1.00 0.00 H new ATOM 166 N THR A 16 -7.976 10.771 -1.606 1.00 0.00 N ATOM 167 CA THR A 16 -9.314 10.188 -1.616 1.00 0.00 C ATOM 168 C THR A 16 -10.102 10.679 -2.828 1.00 0.00 C ATOM 169 O THR A 16 -10.154 11.878 -3.101 1.00 0.00 O ATOM 170 CB THR A 16 -10.060 10.538 -0.328 1.00 0.00 C ATOM 171 OG1 THR A 16 -11.315 9.883 -0.283 1.00 0.00 O ATOM 172 CG2 THR A 16 -10.311 12.022 -0.163 1.00 0.00 C ATOM 0 H THR A 16 -7.956 11.780 -1.755 1.00 0.00 H new ATOM 0 HA THR A 16 -9.214 9.104 -1.679 1.00 0.00 H new ATOM 0 HB THR A 16 -9.410 10.205 0.481 1.00 0.00 H new ATOM 0 HG1 THR A 16 -11.777 10.118 0.549 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.844 12.199 0.771 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.359 12.552 -0.144 1.00 0.00 H new ATOM 0 HG23 THR A 16 -10.911 12.384 -0.997 1.00 0.00 H new ATOM 180 N GLY A 17 -10.707 9.746 -3.557 1.00 0.00 N ATOM 181 CA GLY A 17 -11.472 10.110 -4.734 1.00 0.00 C ATOM 182 C GLY A 17 -10.620 10.820 -5.768 1.00 0.00 C ATOM 183 O GLY A 17 -11.123 11.624 -6.555 1.00 0.00 O ATOM 0 H GLY A 17 -10.681 8.747 -3.354 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.906 9.213 -5.176 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.301 10.755 -4.442 1.00 0.00 H new ATOM 187 N CYS A 18 -9.326 10.524 -5.759 1.00 0.00 N ATOM 188 CA CYS A 18 -8.388 11.135 -6.692 1.00 0.00 C ATOM 189 C CYS A 18 -7.894 10.110 -7.711 1.00 0.00 C ATOM 190 O CYS A 18 -8.520 9.068 -7.911 1.00 0.00 O ATOM 191 CB CYS A 18 -7.201 11.724 -5.923 1.00 0.00 C ATOM 192 SG CYS A 18 -6.808 13.449 -6.359 1.00 0.00 S ATOM 0 H CYS A 18 -8.901 9.860 -5.112 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.902 11.933 -7.229 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.412 11.670 -4.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.322 11.106 -6.106 1.00 0.00 H new ATOM 197 N GLY A 19 -6.766 10.409 -8.349 1.00 0.00 N ATOM 198 CA GLY A 19 -6.198 9.504 -9.331 1.00 0.00 C ATOM 199 C GLY A 19 -4.681 9.590 -9.392 1.00 0.00 C ATOM 200 O GLY A 19 -4.062 9.077 -10.323 1.00 0.00 O ATOM 0 H GLY A 19 -6.233 11.266 -8.202 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.492 8.482 -9.091 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.612 9.732 -10.313 1.00 0.00 H new ATOM 204 N ASN A 20 -4.082 10.239 -8.394 1.00 0.00 N ATOM 205 CA ASN A 20 -2.632 10.387 -8.334 1.00 0.00 C ATOM 206 C ASN A 20 -2.174 10.645 -6.901 1.00 0.00 C ATOM 207 O ASN A 20 -2.854 11.329 -6.136 1.00 0.00 O ATOM 208 CB ASN A 20 -2.169 11.527 -9.241 1.00 0.00 C ATOM 209 CG ASN A 20 -0.662 11.701 -9.230 1.00 0.00 C ATOM 210 OD1 ASN A 20 0.086 10.729 -9.341 1.00 0.00 O ATOM 211 ND2 ASN A 20 -0.210 12.942 -9.096 1.00 0.00 N ATOM 0 H ASN A 20 -4.581 10.670 -7.616 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.184 9.456 -8.682 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.502 11.334 -10.261 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.641 12.456 -8.922 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.794 13.120 -9.082 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.867 13.717 -9.007 1.00 0.00 H new ATOM 218 N CYS A 21 -1.019 10.096 -6.547 1.00 0.00 N ATOM 219 CA CYS A 21 -0.468 10.271 -5.206 1.00 0.00 C ATOM 220 C CYS A 21 1.046 10.471 -5.260 1.00 0.00 C ATOM 221 O CYS A 21 1.769 9.630 -5.794 1.00 0.00 O ATOM 222 CB CYS A 21 -0.803 9.063 -4.330 1.00 0.00 C ATOM 223 SG CYS A 21 -2.588 8.810 -4.059 1.00 0.00 S ATOM 0 H CYS A 21 -0.445 9.526 -7.168 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.919 11.162 -4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.386 8.167 -4.791 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.313 9.182 -3.364 1.00 0.00 H new ATOM 228 N PRO A 22 1.552 11.588 -4.703 1.00 0.00 N ATOM 229 CA PRO A 22 2.986 11.874 -4.698 1.00 0.00 C ATOM 230 C PRO A 22 3.747 11.001 -3.700 1.00 0.00 C ATOM 231 O PRO A 22 4.424 10.049 -4.088 1.00 0.00 O ATOM 232 CB PRO A 22 3.060 13.352 -4.310 1.00 0.00 C ATOM 233 CG PRO A 22 1.794 13.641 -3.572 1.00 0.00 C ATOM 234 CD PRO A 22 0.765 12.646 -4.042 1.00 0.00 C ATOM 0 HA PRO A 22 3.450 11.661 -5.661 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.931 13.549 -3.685 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.151 13.984 -5.193 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.948 13.556 -2.496 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.460 14.660 -3.766 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.187 12.249 -3.208 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.056 13.104 -4.732 1.00 0.00 H new ATOM 242 N ASN A 23 3.624 11.319 -2.414 1.00 0.00 N ATOM 243 CA ASN A 23 4.293 10.549 -1.368 1.00 0.00 C ATOM 244 C ASN A 23 3.273 9.913 -0.426 1.00 0.00 C ATOM 245 O ASN A 23 3.631 9.392 0.631 1.00 0.00 O ATOM 246 CB ASN A 23 5.249 11.439 -0.569 1.00 0.00 C ATOM 247 CG ASN A 23 6.067 12.357 -1.453 1.00 0.00 C ATOM 248 OD1 ASN A 23 5.426 13.394 -1.977 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 7.260 12.138 -1.663 1.00 0.00 N flip ATOM 0 H ASN A 23 3.069 12.103 -2.071 1.00 0.00 H new ATOM 0 HA ASN A 23 4.866 9.758 -1.851 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.676 12.038 0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.921 10.811 0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.712 11.328 -1.239 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.796 12.767 -2.261 1.00 0.00 H new ATOM 256 N ALA A 24 2.000 9.959 -0.814 1.00 0.00 N ATOM 257 CA ALA A 24 0.927 9.392 -0.006 1.00 0.00 C ATOM 258 C ALA A 24 1.220 7.944 0.373 1.00 0.00 C ATOM 259 O ALA A 24 1.588 7.131 -0.475 1.00 0.00 O ATOM 260 CB ALA A 24 -0.396 9.482 -0.752 1.00 0.00 C ATOM 0 H ALA A 24 1.688 10.385 -1.687 1.00 0.00 H new ATOM 0 HA ALA A 24 0.859 9.972 0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.189 9.055 -0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.624 10.527 -0.965 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.324 8.929 -1.688 1.00 0.00 H new ATOM 266 N VAL A 25 1.053 7.629 1.653 1.00 0.00 N ATOM 267 CA VAL A 25 1.295 6.280 2.149 1.00 0.00 C ATOM 268 C VAL A 25 0.010 5.455 2.152 1.00 0.00 C ATOM 269 O VAL A 25 0.053 4.225 2.130 1.00 0.00 O ATOM 270 CB VAL A 25 1.886 6.306 3.573 1.00 0.00 C ATOM 271 CG1 VAL A 25 0.926 6.981 4.541 1.00 0.00 C ATOM 272 CG2 VAL A 25 2.225 4.898 4.040 1.00 0.00 C ATOM 0 H VAL A 25 0.750 8.292 2.367 1.00 0.00 H new ATOM 0 HA VAL A 25 2.015 5.816 1.474 1.00 0.00 H new ATOM 0 HB VAL A 25 2.808 6.887 3.550 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.362 6.989 5.540 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.743 8.005 4.217 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.016 6.433 4.561 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.641 4.939 5.047 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.321 4.289 4.045 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.956 4.456 3.363 1.00 0.00 H new ATOM 282 N THR A 26 -1.131 6.139 2.179 1.00 0.00 N ATOM 283 CA THR A 26 -2.422 5.465 2.183 1.00 0.00 C ATOM 284 C THR A 26 -3.496 6.340 1.544 1.00 0.00 C ATOM 285 O THR A 26 -3.594 7.533 1.833 1.00 0.00 O ATOM 286 CB THR A 26 -2.830 5.101 3.612 1.00 0.00 C ATOM 287 OG1 THR A 26 -1.737 5.248 4.502 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.341 3.682 3.744 1.00 0.00 C ATOM 0 H THR A 26 -1.186 7.157 2.198 1.00 0.00 H new ATOM 0 HA THR A 26 -2.326 4.551 1.597 1.00 0.00 H new ATOM 0 HB THR A 26 -3.638 5.788 3.864 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.020 5.012 5.410 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.613 3.488 4.782 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.217 3.550 3.109 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.562 2.985 3.437 1.00 0.00 H new ATOM 296 N CYS A 27 -4.302 5.736 0.679 1.00 0.00 N ATOM 297 CA CYS A 27 -5.375 6.455 0.000 1.00 0.00 C ATOM 298 C CYS A 27 -6.628 5.593 -0.090 1.00 0.00 C ATOM 299 O CYS A 27 -6.547 4.378 -0.276 1.00 0.00 O ATOM 300 CB CYS A 27 -4.947 6.887 -1.410 1.00 0.00 C ATOM 301 SG CYS A 27 -3.555 5.941 -2.111 1.00 0.00 S ATOM 0 H CYS A 27 -4.233 4.749 0.431 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.595 7.347 0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -5.803 6.795 -2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.674 7.942 -1.384 1.00 0.00 H new ATOM 306 N THR A 28 -7.785 6.231 0.033 1.00 0.00 N ATOM 307 CA THR A 28 -9.055 5.524 -0.046 1.00 0.00 C ATOM 308 C THR A 28 -9.638 5.652 -1.448 1.00 0.00 C ATOM 309 O THR A 28 -10.076 6.732 -1.848 1.00 0.00 O ATOM 310 CB THR A 28 -10.042 6.079 0.984 1.00 0.00 C ATOM 311 OG1 THR A 28 -9.356 6.761 2.019 1.00 0.00 O ATOM 312 CG2 THR A 28 -10.898 5.010 1.627 1.00 0.00 C ATOM 0 H THR A 28 -7.869 7.236 0.188 1.00 0.00 H new ATOM 0 HA THR A 28 -8.880 4.470 0.172 1.00 0.00 H new ATOM 0 HB THR A 28 -10.691 6.756 0.428 1.00 0.00 H new ATOM 0 HG1 THR A 28 -10.004 7.110 2.666 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.575 5.470 2.347 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.478 4.498 0.859 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.259 4.291 2.139 1.00 0.00 H new ATOM 320 N ASN A 29 -9.623 4.550 -2.196 1.00 0.00 N ATOM 321 CA ASN A 29 -10.126 4.524 -3.549 1.00 0.00 C ATOM 322 C ASN A 29 -9.065 5.082 -4.494 1.00 0.00 C ATOM 323 O ASN A 29 -7.871 5.023 -4.205 1.00 0.00 O ATOM 324 CB ASN A 29 -11.445 5.312 -3.647 1.00 0.00 C ATOM 325 CG ASN A 29 -12.553 4.521 -4.312 1.00 0.00 C ATOM 326 OD1 ASN A 29 -13.063 3.552 -3.751 1.00 0.00 O ATOM 327 ND2 ASN A 29 -12.934 4.932 -5.516 1.00 0.00 N ATOM 0 H ASN A 29 -9.259 3.654 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.340 3.496 -3.841 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.764 5.604 -2.646 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.273 6.231 -4.208 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.677 4.439 -6.012 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.484 5.741 -5.945 1.00 0.00 H new ATOM 334 N SER A 30 -9.519 5.610 -5.609 1.00 0.00 N ATOM 335 CA SER A 30 -8.646 6.192 -6.640 1.00 0.00 C ATOM 336 C SER A 30 -8.092 5.120 -7.573 1.00 0.00 C ATOM 337 O SER A 30 -8.228 3.926 -7.320 1.00 0.00 O ATOM 338 CB SER A 30 -7.482 6.966 -6.003 1.00 0.00 C ATOM 339 OG SER A 30 -6.777 7.720 -6.973 1.00 0.00 O ATOM 0 H SER A 30 -10.511 5.655 -5.841 1.00 0.00 H new ATOM 0 HA SER A 30 -9.257 6.881 -7.224 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.865 7.631 -5.229 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.801 6.268 -5.516 1.00 0.00 H new ATOM 0 HG SER A 30 -7.376 7.936 -7.718 1.00 0.00 H new ATOM 345 N GLN A 31 -7.484 5.560 -8.670 1.00 0.00 N ATOM 346 CA GLN A 31 -6.927 4.642 -9.657 1.00 0.00 C ATOM 347 C GLN A 31 -5.463 4.958 -9.948 1.00 0.00 C ATOM 348 O GLN A 31 -5.097 5.263 -11.083 1.00 0.00 O ATOM 349 CB GLN A 31 -7.737 4.694 -10.960 1.00 0.00 C ATOM 350 CG GLN A 31 -8.338 6.058 -11.273 1.00 0.00 C ATOM 351 CD GLN A 31 -7.393 6.945 -12.060 1.00 0.00 C ATOM 352 OE1 GLN A 31 -7.111 8.075 -11.667 1.00 0.00 O ATOM 353 NE2 GLN A 31 -6.898 6.434 -13.182 1.00 0.00 N ATOM 0 H GLN A 31 -7.364 6.547 -8.898 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.985 3.637 -9.238 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -7.092 4.396 -11.787 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.541 3.960 -10.903 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.260 5.924 -11.839 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.606 6.556 -10.341 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.159 5.491 -13.471 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.257 6.984 -13.754 1.00 0.00 H new ATOM 362 N HIS A 32 -4.627 4.877 -8.917 1.00 0.00 N ATOM 363 CA HIS A 32 -3.199 5.147 -9.067 1.00 0.00 C ATOM 364 C HIS A 32 -2.511 5.204 -7.706 1.00 0.00 C ATOM 365 O HIS A 32 -1.721 6.107 -7.430 1.00 0.00 O ATOM 366 CB HIS A 32 -2.976 6.456 -9.833 1.00 0.00 C ATOM 367 CG HIS A 32 -2.237 6.268 -11.122 1.00 0.00 C ATOM 368 ND1 HIS A 32 -0.999 5.665 -11.197 1.00 0.00 N ATOM 369 CD2 HIS A 32 -2.569 6.601 -12.392 1.00 0.00 C ATOM 370 CE1 HIS A 32 -0.602 5.635 -12.457 1.00 0.00 C ATOM 371 NE2 HIS A 32 -1.536 6.196 -13.202 1.00 0.00 N ATOM 0 H HIS A 32 -4.912 4.627 -7.970 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.758 4.330 -9.639 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.942 6.917 -10.040 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.420 7.149 -9.201 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.477 7.093 -12.709 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.329 5.222 -12.816 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.497 6.310 -14.215 1.00 0.00 H new ATOM 380 N CYS A 33 -2.813 4.225 -6.859 1.00 0.00 N ATOM 381 CA CYS A 33 -2.224 4.154 -5.527 1.00 0.00 C ATOM 382 C CYS A 33 -1.275 2.964 -5.424 1.00 0.00 C ATOM 383 O CYS A 33 -1.287 2.229 -4.436 1.00 0.00 O ATOM 384 CB CYS A 33 -3.323 4.044 -4.468 1.00 0.00 C ATOM 385 SG CYS A 33 -4.104 5.633 -4.042 1.00 0.00 S ATOM 0 H CYS A 33 -3.463 3.469 -7.072 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.655 5.067 -5.352 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.091 3.358 -4.826 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.900 3.605 -3.564 1.00 0.00 H new ATOM 390 N VAL A 34 -0.458 2.778 -6.455 1.00 0.00 N ATOM 391 CA VAL A 34 0.495 1.676 -6.488 1.00 0.00 C ATOM 392 C VAL A 34 1.519 1.784 -5.361 1.00 0.00 C ATOM 393 O VAL A 34 2.093 0.782 -4.935 1.00 0.00 O ATOM 394 CB VAL A 34 1.240 1.617 -7.834 1.00 0.00 C ATOM 395 CG1 VAL A 34 0.338 1.048 -8.919 1.00 0.00 C ATOM 396 CG2 VAL A 34 1.752 2.996 -8.223 1.00 0.00 C ATOM 0 H VAL A 34 -0.437 3.378 -7.280 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.085 0.763 -6.357 1.00 0.00 H new ATOM 0 HB VAL A 34 2.099 0.955 -7.724 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.882 1.014 -9.863 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.027 0.040 -8.643 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.542 1.681 -9.030 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.276 2.934 -9.177 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.911 3.684 -8.315 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.436 3.360 -7.456 1.00 0.00 H new ATOM 406 N LYS A 35 1.750 3.004 -4.887 1.00 0.00 N ATOM 407 CA LYS A 35 2.711 3.238 -3.816 1.00 0.00 C ATOM 408 C LYS A 35 2.035 3.276 -2.446 1.00 0.00 C ATOM 409 O LYS A 35 2.705 3.391 -1.420 1.00 0.00 O ATOM 410 CB LYS A 35 3.453 4.551 -4.065 1.00 0.00 C ATOM 411 CG LYS A 35 4.571 4.818 -3.074 1.00 0.00 C ATOM 412 CD LYS A 35 5.352 6.065 -3.449 1.00 0.00 C ATOM 413 CE LYS A 35 6.089 6.643 -2.252 1.00 0.00 C ATOM 414 NZ LYS A 35 5.207 6.754 -1.057 1.00 0.00 N ATOM 0 H LYS A 35 1.285 3.845 -5.228 1.00 0.00 H new ATOM 0 HA LYS A 35 3.418 2.408 -3.815 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.868 4.538 -5.073 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.740 5.374 -4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.154 4.934 -2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.244 3.961 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.067 5.825 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.671 6.814 -3.854 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.945 6.012 -2.014 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.480 7.628 -2.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.567 7.499 -0.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.241 6.993 -1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.196 5.847 -0.548 1.00 0.00 H new ATOM 428 N ALA A 36 0.708 3.183 -2.430 1.00 0.00 N ATOM 429 CA ALA A 36 -0.042 3.212 -1.179 1.00 0.00 C ATOM 430 C ALA A 36 -0.018 1.857 -0.482 1.00 0.00 C ATOM 431 O ALA A 36 0.045 0.813 -1.132 1.00 0.00 O ATOM 432 CB ALA A 36 -1.476 3.645 -1.439 1.00 0.00 C ATOM 0 H ALA A 36 0.132 3.087 -3.266 1.00 0.00 H new ATOM 0 HA ALA A 36 0.436 3.935 -0.518 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.027 3.663 -0.499 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.481 4.641 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.950 2.942 -2.124 1.00 0.00 H new ATOM 438 N ASN A 37 -0.070 1.880 0.847 1.00 0.00 N ATOM 439 CA ASN A 37 -0.057 0.654 1.637 1.00 0.00 C ATOM 440 C ASN A 37 -1.455 0.049 1.723 1.00 0.00 C ATOM 441 O ASN A 37 -1.617 -1.171 1.716 1.00 0.00 O ATOM 442 CB ASN A 37 0.477 0.933 3.043 1.00 0.00 C ATOM 443 CG ASN A 37 1.980 0.767 3.135 1.00 0.00 C ATOM 444 OD1 ASN A 37 2.729 1.347 2.348 1.00 0.00 O ATOM 445 ND2 ASN A 37 2.430 -0.028 4.099 1.00 0.00 N ATOM 0 H ASN A 37 -0.122 2.736 1.399 1.00 0.00 H new ATOM 0 HA ASN A 37 0.600 -0.061 1.142 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.208 1.948 3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.004 0.259 3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.433 -0.178 4.210 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.773 -0.488 4.729 1.00 0.00 H new ATOM 452 N THR A 38 -2.462 0.913 1.801 1.00 0.00 N ATOM 453 CA THR A 38 -3.848 0.466 1.884 1.00 0.00 C ATOM 454 C THR A 38 -4.719 1.235 0.898 1.00 0.00 C ATOM 455 O THR A 38 -4.629 2.458 0.797 1.00 0.00 O ATOM 456 CB THR A 38 -4.382 0.650 3.306 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.352 0.456 4.258 1.00 0.00 O ATOM 458 CG2 THR A 38 -5.508 -0.302 3.649 1.00 0.00 C ATOM 0 H THR A 38 -2.344 1.926 1.808 1.00 0.00 H new ATOM 0 HA THR A 38 -3.882 -0.593 1.628 1.00 0.00 H new ATOM 0 HB THR A 38 -4.765 1.670 3.341 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.713 0.580 5.161 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.841 -0.119 4.671 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.340 -0.144 2.963 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.155 -1.330 3.561 1.00 0.00 H new ATOM 466 N CYS A 39 -5.559 0.511 0.164 1.00 0.00 N ATOM 467 CA CYS A 39 -6.438 1.132 -0.821 1.00 0.00 C ATOM 468 C CYS A 39 -7.773 0.399 -0.918 1.00 0.00 C ATOM 469 O CYS A 39 -7.840 -0.725 -1.413 1.00 0.00 O ATOM 470 CB CYS A 39 -5.763 1.167 -2.197 1.00 0.00 C ATOM 471 SG CYS A 39 -4.618 -0.216 -2.513 1.00 0.00 S ATOM 0 H CYS A 39 -5.649 -0.503 0.232 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.632 2.152 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.535 1.166 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.216 2.105 -2.296 1.00 0.00 H new ATOM 476 N THR A 40 -8.834 1.053 -0.453 1.00 0.00 N ATOM 477 CA THR A 40 -10.172 0.474 -0.499 1.00 0.00 C ATOM 478 C THR A 40 -10.958 1.055 -1.670 1.00 0.00 C ATOM 479 O THR A 40 -11.369 2.215 -1.637 1.00 0.00 O ATOM 480 CB THR A 40 -10.914 0.740 0.812 1.00 0.00 C ATOM 481 OG1 THR A 40 -10.071 0.490 1.924 1.00 0.00 O ATOM 482 CG2 THR A 40 -12.157 -0.108 0.979 1.00 0.00 C ATOM 0 H THR A 40 -8.792 1.985 -0.040 1.00 0.00 H new ATOM 0 HA THR A 40 -10.078 -0.603 -0.636 1.00 0.00 H new ATOM 0 HB THR A 40 -11.212 1.788 0.769 1.00 0.00 H new ATOM 0 HG1 THR A 40 -10.562 0.667 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 40 -12.635 0.130 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 40 -12.850 0.097 0.163 1.00 0.00 H new ATOM 0 HG23 THR A 40 -11.882 -1.163 0.966 1.00 0.00 H new ATOM 490 N GLY A 41 -11.150 0.249 -2.709 1.00 0.00 N ATOM 491 CA GLY A 41 -11.870 0.715 -3.879 1.00 0.00 C ATOM 492 C GLY A 41 -10.969 1.470 -4.822 1.00 0.00 C ATOM 493 O GLY A 41 -11.384 2.458 -5.427 1.00 0.00 O ATOM 0 H GLY A 41 -10.821 -0.715 -2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.310 -0.136 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.693 1.359 -3.568 1.00 0.00 H new ATOM 497 N SER A 42 -9.731 1.019 -4.948 1.00 0.00 N ATOM 498 CA SER A 42 -8.787 1.690 -5.818 1.00 0.00 C ATOM 499 C SER A 42 -8.173 0.705 -6.786 1.00 0.00 C ATOM 500 O SER A 42 -7.716 -0.364 -6.395 1.00 0.00 O ATOM 501 CB SER A 42 -7.692 2.374 -4.996 1.00 0.00 C ATOM 502 OG SER A 42 -8.137 2.641 -3.677 1.00 0.00 O ATOM 0 H SER A 42 -9.362 0.200 -4.464 1.00 0.00 H new ATOM 0 HA SER A 42 -9.323 2.452 -6.385 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.807 1.739 -4.963 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.398 3.305 -5.480 1.00 0.00 H new ATOM 0 HG SER A 42 -7.680 3.437 -3.332 1.00 0.00 H new ATOM 508 N THR A 43 -8.193 1.064 -8.052 1.00 0.00 N ATOM 509 CA THR A 43 -7.676 0.202 -9.094 1.00 0.00 C ATOM 510 C THR A 43 -6.298 0.624 -9.550 1.00 0.00 C ATOM 511 O THR A 43 -6.117 1.332 -10.540 1.00 0.00 O ATOM 512 CB THR A 43 -8.650 0.100 -10.239 1.00 0.00 C ATOM 513 OG1 THR A 43 -8.311 0.970 -11.305 1.00 0.00 O ATOM 514 CG2 THR A 43 -10.075 0.396 -9.822 1.00 0.00 C ATOM 0 H THR A 43 -8.564 1.953 -8.386 1.00 0.00 H new ATOM 0 HA THR A 43 -7.562 -0.796 -8.671 1.00 0.00 H new ATOM 0 HB THR A 43 -8.584 -0.935 -10.573 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.746 1.696 -10.968 1.00 0.00 H new ATOM 0 HG21 THR A 43 -10.733 0.308 -10.687 1.00 0.00 H new ATOM 0 HG22 THR A 43 -10.385 -0.315 -9.056 1.00 0.00 H new ATOM 0 HG23 THR A 43 -10.134 1.409 -9.423 1.00 0.00 H new ATOM 522 N ASP A 44 -5.345 0.165 -8.774 1.00 0.00 N ATOM 523 CA ASP A 44 -3.916 0.438 -8.988 1.00 0.00 C ATOM 524 C ASP A 44 -3.132 0.337 -7.673 1.00 0.00 C ATOM 525 O ASP A 44 -2.762 1.355 -7.088 1.00 0.00 O ATOM 526 CB ASP A 44 -3.706 1.831 -9.597 1.00 0.00 C ATOM 527 CG ASP A 44 -3.492 1.779 -11.097 1.00 0.00 C ATOM 528 OD1 ASP A 44 -3.930 0.793 -11.725 1.00 0.00 O ATOM 529 OD2 ASP A 44 -2.885 2.724 -11.642 1.00 0.00 O ATOM 0 H ASP A 44 -5.528 -0.420 -7.959 1.00 0.00 H new ATOM 0 HA ASP A 44 -3.544 -0.315 -9.683 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -4.572 2.455 -9.378 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.845 2.305 -9.126 1.00 0.00 H new ATOM 534 N CYS A 45 -2.876 -0.889 -7.212 1.00 0.00 N ATOM 535 CA CYS A 45 -2.133 -1.099 -5.972 1.00 0.00 C ATOM 536 C CYS A 45 -1.097 -2.206 -6.141 1.00 0.00 C ATOM 537 O CYS A 45 -1.437 -3.352 -6.420 1.00 0.00 O ATOM 538 CB CYS A 45 -3.093 -1.443 -4.830 1.00 0.00 C ATOM 539 SG CYS A 45 -4.363 -0.175 -4.526 1.00 0.00 S ATOM 0 H CYS A 45 -3.172 -1.747 -7.678 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.610 -0.175 -5.727 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.585 -2.389 -5.055 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.517 -1.592 -3.917 1.00 0.00 H new ATOM 544 N ASN A 46 0.171 -1.852 -5.971 1.00 0.00 N ATOM 545 CA ASN A 46 1.258 -2.815 -6.103 1.00 0.00 C ATOM 546 C ASN A 46 1.993 -2.971 -4.775 1.00 0.00 C ATOM 547 O ASN A 46 2.428 -4.064 -4.419 1.00 0.00 O ATOM 548 CB ASN A 46 2.231 -2.374 -7.203 1.00 0.00 C ATOM 549 CG ASN A 46 3.464 -3.255 -7.283 1.00 0.00 C ATOM 550 OD1 ASN A 46 3.424 -4.348 -7.849 1.00 0.00 O ATOM 551 ND2 ASN A 46 4.567 -2.782 -6.714 1.00 0.00 N ATOM 0 H ASN A 46 0.472 -0.905 -5.741 1.00 0.00 H new ATOM 0 HA ASN A 46 0.835 -3.780 -6.381 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.717 -2.388 -8.164 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.537 -1.344 -7.020 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.427 -3.330 -6.735 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.554 -1.871 -6.256 1.00 0.00 H new ATOM 558 N THR A 47 2.118 -1.868 -4.045 1.00 0.00 N ATOM 559 CA THR A 47 2.791 -1.878 -2.753 1.00 0.00 C ATOM 560 C THR A 47 1.795 -2.116 -1.620 1.00 0.00 C ATOM 561 O THR A 47 2.179 -2.526 -0.524 1.00 0.00 O ATOM 562 CB THR A 47 3.529 -0.557 -2.529 1.00 0.00 C ATOM 563 OG1 THR A 47 2.620 0.530 -2.525 1.00 0.00 O ATOM 564 CG2 THR A 47 4.581 -0.270 -3.579 1.00 0.00 C ATOM 0 H THR A 47 1.761 -0.955 -4.327 1.00 0.00 H new ATOM 0 HA THR A 47 3.513 -2.695 -2.755 1.00 0.00 H new ATOM 0 HB THR A 47 4.024 -0.664 -1.564 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.101 0.526 -3.357 1.00 0.00 H new ATOM 0 HG21 THR A 47 5.065 0.682 -3.359 1.00 0.00 H new ATOM 0 HG22 THR A 47 5.326 -1.066 -3.574 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.111 -0.219 -4.561 1.00 0.00 H new ATOM 572 N ALA A 48 0.517 -1.851 -1.884 1.00 0.00 N ATOM 573 CA ALA A 48 -0.524 -2.032 -0.877 1.00 0.00 C ATOM 574 C ALA A 48 -0.593 -3.479 -0.395 1.00 0.00 C ATOM 575 O ALA A 48 -0.372 -4.414 -1.165 1.00 0.00 O ATOM 576 CB ALA A 48 -1.871 -1.595 -1.431 1.00 0.00 C ATOM 0 H ALA A 48 0.179 -1.511 -2.784 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.271 -1.409 -0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.640 -1.735 -0.671 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.825 -0.543 -1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.115 -2.194 -2.308 1.00 0.00 H new ATOM 582 N GLN A 49 -0.907 -3.654 0.887 1.00 0.00 N ATOM 583 CA GLN A 49 -1.014 -4.986 1.481 1.00 0.00 C ATOM 584 C GLN A 49 -2.429 -5.543 1.343 1.00 0.00 C ATOM 585 O GLN A 49 -2.746 -6.597 1.893 1.00 0.00 O ATOM 586 CB GLN A 49 -0.615 -4.937 2.957 1.00 0.00 C ATOM 587 CG GLN A 49 0.779 -4.378 3.194 1.00 0.00 C ATOM 588 CD GLN A 49 0.832 -3.418 4.367 1.00 0.00 C ATOM 589 OE1 GLN A 49 0.051 -2.469 4.442 1.00 0.00 O ATOM 590 NE2 GLN A 49 1.755 -3.661 5.291 1.00 0.00 N ATOM 0 H GLN A 49 -1.092 -2.889 1.536 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.335 -5.648 0.944 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.338 -4.328 3.500 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.669 -5.943 3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 49 1.471 -5.201 3.372 1.00 0.00 H new ATOM 0 HG3 GLN A 49 1.118 -3.865 2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.382 -4.459 5.188 1.00 0.00 H new ATOM 0 HE22 GLN A 49 1.837 -3.049 6.103 1.00 0.00 H new ATOM 599 N THR A 50 -3.276 -4.832 0.605 1.00 0.00 N ATOM 600 CA THR A 50 -4.649 -5.256 0.393 1.00 0.00 C ATOM 601 C THR A 50 -5.357 -4.315 -0.576 1.00 0.00 C ATOM 602 O THR A 50 -4.834 -3.251 -0.912 1.00 0.00 O ATOM 603 CB THR A 50 -5.387 -5.308 1.729 1.00 0.00 C ATOM 604 OG1 THR A 50 -6.584 -6.051 1.615 1.00 0.00 O ATOM 605 CG2 THR A 50 -5.742 -3.947 2.279 1.00 0.00 C ATOM 0 H THR A 50 -3.031 -3.956 0.143 1.00 0.00 H new ATOM 0 HA THR A 50 -4.646 -6.254 -0.046 1.00 0.00 H new ATOM 0 HB THR A 50 -4.690 -5.785 2.418 1.00 0.00 H new ATOM 0 HG1 THR A 50 -6.535 -6.631 0.827 1.00 0.00 H new ATOM 0 HG21 THR A 50 -6.264 -4.063 3.229 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.831 -3.368 2.434 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.387 -3.426 1.572 1.00 0.00 H new ATOM 613 N CYS A 51 -6.541 -4.709 -1.029 1.00 0.00 N ATOM 614 CA CYS A 51 -7.301 -3.888 -1.963 1.00 0.00 C ATOM 615 C CYS A 51 -8.703 -4.447 -2.190 1.00 0.00 C ATOM 616 O CYS A 51 -8.884 -5.653 -2.366 1.00 0.00 O ATOM 617 CB CYS A 51 -6.560 -3.793 -3.298 1.00 0.00 C ATOM 618 SG CYS A 51 -6.213 -5.412 -4.068 1.00 0.00 S ATOM 0 H CYS A 51 -6.993 -5.585 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 51 -7.401 -2.894 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.152 -3.192 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.619 -3.266 -3.143 1.00 0.00 H new ATOM 623 N THR A 52 -9.690 -3.556 -2.198 1.00 0.00 N ATOM 624 CA THR A 52 -11.080 -3.938 -2.417 1.00 0.00 C ATOM 625 C THR A 52 -11.626 -3.214 -3.647 1.00 0.00 C ATOM 626 O THR A 52 -11.321 -2.044 -3.870 1.00 0.00 O ATOM 627 CB THR A 52 -11.920 -3.620 -1.170 1.00 0.00 C ATOM 628 OG1 THR A 52 -12.186 -4.801 -0.436 1.00 0.00 O ATOM 629 CG2 THR A 52 -13.252 -2.961 -1.468 1.00 0.00 C ATOM 0 H THR A 52 -9.550 -2.556 -2.054 1.00 0.00 H new ATOM 0 HA THR A 52 -11.136 -5.012 -2.596 1.00 0.00 H new ATOM 0 HB THR A 52 -11.315 -2.915 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.720 -4.581 0.355 1.00 0.00 H new ATOM 0 HG21 THR A 52 -13.781 -2.771 -0.534 1.00 0.00 H new ATOM 0 HG22 THR A 52 -13.083 -2.018 -1.988 1.00 0.00 H new ATOM 0 HG23 THR A 52 -13.851 -3.620 -2.097 1.00 0.00 H new ATOM 637 N ASN A 53 -12.420 -3.917 -4.451 1.00 0.00 N ATOM 638 CA ASN A 53 -12.984 -3.328 -5.663 1.00 0.00 C ATOM 639 C ASN A 53 -11.879 -2.709 -6.517 1.00 0.00 C ATOM 640 O ASN A 53 -12.114 -1.772 -7.280 1.00 0.00 O ATOM 641 CB ASN A 53 -14.029 -2.268 -5.305 1.00 0.00 C ATOM 642 CG ASN A 53 -15.281 -2.383 -6.151 1.00 0.00 C ATOM 643 OD1 ASN A 53 -15.910 -3.440 -6.210 1.00 0.00 O ATOM 644 ND2 ASN A 53 -15.650 -1.293 -6.814 1.00 0.00 N ATOM 0 H ASN A 53 -12.686 -4.888 -4.287 1.00 0.00 H new ATOM 0 HA ASN A 53 -13.469 -4.118 -6.237 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -14.295 -2.365 -4.252 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.596 -1.276 -5.435 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -16.484 -1.311 -7.401 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -15.099 -0.438 -6.736 1.00 0.00 H new ATOM 651 N SER A 54 -10.671 -3.242 -6.368 1.00 0.00 N ATOM 652 CA SER A 54 -9.506 -2.760 -7.101 1.00 0.00 C ATOM 653 C SER A 54 -9.263 -3.596 -8.351 1.00 0.00 C ATOM 654 O SER A 54 -10.055 -4.476 -8.687 1.00 0.00 O ATOM 655 CB SER A 54 -8.276 -2.842 -6.201 1.00 0.00 C ATOM 656 OG SER A 54 -8.066 -4.170 -5.765 1.00 0.00 O ATOM 0 H SER A 54 -10.472 -4.019 -5.737 1.00 0.00 H new ATOM 0 HA SER A 54 -9.690 -1.729 -7.401 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.399 -2.488 -6.742 1.00 0.00 H new ATOM 0 HB3 SER A 54 -8.405 -2.187 -5.339 1.00 0.00 H new ATOM 0 HG SER A 54 -7.107 -4.324 -5.634 1.00 0.00 H new ATOM 662 N LYS A 55 -8.147 -3.327 -9.023 1.00 0.00 N ATOM 663 CA LYS A 55 -7.782 -4.067 -10.223 1.00 0.00 C ATOM 664 C LYS A 55 -6.265 -4.207 -10.337 1.00 0.00 C ATOM 665 O LYS A 55 -5.742 -4.539 -11.400 1.00 0.00 O ATOM 666 CB LYS A 55 -8.295 -3.322 -11.452 1.00 0.00 C ATOM 667 CG LYS A 55 -9.799 -3.083 -11.452 1.00 0.00 C ATOM 668 CD LYS A 55 -10.567 -4.340 -11.827 1.00 0.00 C ATOM 669 CE LYS A 55 -11.956 -4.007 -12.350 1.00 0.00 C ATOM 670 NZ LYS A 55 -12.903 -3.684 -11.247 1.00 0.00 N ATOM 0 H LYS A 55 -7.481 -2.602 -8.756 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.228 -5.060 -10.162 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -7.785 -2.361 -11.520 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.028 -3.888 -12.344 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.114 -2.745 -10.465 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.041 -2.285 -12.154 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.014 -4.893 -12.586 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.651 -4.990 -10.956 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.893 -3.160 -13.034 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.340 -4.851 -12.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.838 -3.463 -11.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.983 -4.501 -10.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.550 -2.862 -10.716 1.00 0.00 H new ATOM 684 N ASP A 56 -5.568 -3.966 -9.233 1.00 0.00 N ATOM 685 CA ASP A 56 -4.124 -4.081 -9.197 1.00 0.00 C ATOM 686 C ASP A 56 -3.659 -4.431 -7.791 1.00 0.00 C ATOM 687 O ASP A 56 -3.787 -3.625 -6.870 1.00 0.00 O ATOM 688 CB ASP A 56 -3.472 -2.790 -9.683 1.00 0.00 C ATOM 689 CG ASP A 56 -3.224 -2.796 -11.178 1.00 0.00 C ATOM 690 OD1 ASP A 56 -2.211 -3.386 -11.610 1.00 0.00 O ATOM 691 OD2 ASP A 56 -4.041 -2.208 -11.918 1.00 0.00 O ATOM 0 H ASP A 56 -5.988 -3.688 -8.346 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.819 -4.884 -9.868 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -4.111 -1.945 -9.427 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.526 -2.645 -9.161 1.00 0.00 H new ATOM 696 N CYS A 57 -3.126 -5.622 -7.631 1.00 0.00 N ATOM 697 CA CYS A 57 -2.638 -6.076 -6.333 1.00 0.00 C ATOM 698 C CYS A 57 -1.557 -7.137 -6.505 1.00 0.00 C ATOM 699 O CYS A 57 -1.849 -8.310 -6.730 1.00 0.00 O ATOM 700 CB CYS A 57 -3.792 -6.609 -5.479 1.00 0.00 C ATOM 701 SG CYS A 57 -4.188 -5.553 -4.044 1.00 0.00 S ATOM 0 H CYS A 57 -3.016 -6.302 -8.383 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.197 -5.224 -5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.680 -6.707 -6.104 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.540 -7.609 -5.125 1.00 0.00 H new ATOM 706 N PHE A 58 -0.303 -6.708 -6.413 1.00 0.00 N ATOM 707 CA PHE A 58 0.830 -7.607 -6.574 1.00 0.00 C ATOM 708 C PHE A 58 1.410 -8.024 -5.225 1.00 0.00 C ATOM 709 O PHE A 58 2.129 -9.019 -5.132 1.00 0.00 O ATOM 710 CB PHE A 58 1.912 -6.936 -7.423 1.00 0.00 C ATOM 711 CG PHE A 58 1.484 -6.616 -8.802 1.00 0.00 C ATOM 712 CD1 PHE A 58 0.379 -5.817 -9.030 1.00 0.00 C ATOM 713 CD2 PHE A 58 2.202 -7.102 -9.874 1.00 0.00 C ATOM 714 CE1 PHE A 58 0.002 -5.510 -10.311 1.00 0.00 C ATOM 715 CE2 PHE A 58 1.827 -6.802 -11.155 1.00 0.00 C ATOM 716 CZ PHE A 58 0.728 -6.004 -11.369 1.00 0.00 C ATOM 0 H PHE A 58 -0.047 -5.738 -6.227 1.00 0.00 H new ATOM 0 HA PHE A 58 0.476 -8.506 -7.079 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.228 -6.017 -6.930 1.00 0.00 H new ATOM 0 HB3 PHE A 58 2.783 -7.590 -7.467 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.189 -5.433 -8.195 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.067 -7.725 -9.701 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.860 -4.884 -10.489 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.390 -7.189 -11.992 1.00 0.00 H new ATOM 0 HZ PHE A 58 0.432 -5.763 -12.379 1.00 0.00 H new ATOM 726 N GLU A 59 1.102 -7.259 -4.182 1.00 0.00 N ATOM 727 CA GLU A 59 1.605 -7.559 -2.846 1.00 0.00 C ATOM 728 C GLU A 59 0.533 -7.318 -1.786 1.00 0.00 C ATOM 729 O GLU A 59 0.751 -6.580 -0.825 1.00 0.00 O ATOM 730 CB GLU A 59 2.837 -6.702 -2.543 1.00 0.00 C ATOM 731 CG GLU A 59 3.569 -7.116 -1.276 1.00 0.00 C ATOM 732 CD GLU A 59 3.744 -5.968 -0.300 1.00 0.00 C ATOM 733 OE1 GLU A 59 4.723 -5.207 -0.449 1.00 0.00 O ATOM 734 OE2 GLU A 59 2.902 -5.832 0.612 1.00 0.00 O ATOM 0 H GLU A 59 0.509 -6.431 -4.236 1.00 0.00 H new ATOM 0 HA GLU A 59 1.882 -8.613 -2.819 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.526 -6.760 -3.386 1.00 0.00 H new ATOM 0 HB3 GLU A 59 2.531 -5.660 -2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.018 -7.921 -0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.548 -7.515 -1.541 1.00 0.00 H new ATOM 741 N ALA A 60 -0.627 -7.945 -1.962 1.00 0.00 N ATOM 742 CA ALA A 60 -1.724 -7.791 -1.013 1.00 0.00 C ATOM 743 C ALA A 60 -2.011 -9.091 -0.274 1.00 0.00 C ATOM 744 O ALA A 60 -1.629 -10.172 -0.722 1.00 0.00 O ATOM 745 CB ALA A 60 -2.979 -7.309 -1.721 1.00 0.00 C ATOM 0 H ALA A 60 -0.831 -8.561 -2.749 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.419 -7.045 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.786 -7.200 -0.997 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.783 -6.346 -2.194 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -3.269 -8.034 -2.481 1.00 0.00 H new ATOM 751 N ASN A 61 -2.690 -8.973 0.861 1.00 0.00 N ATOM 752 CA ASN A 61 -3.036 -10.136 1.668 1.00 0.00 C ATOM 753 C ASN A 61 -4.541 -10.393 1.655 1.00 0.00 C ATOM 754 O ASN A 61 -4.979 -11.540 1.735 1.00 0.00 O ATOM 755 CB ASN A 61 -2.549 -9.949 3.106 1.00 0.00 C ATOM 756 CG ASN A 61 -2.884 -11.133 3.994 1.00 0.00 C ATOM 757 OD1 ASN A 61 -4.129 -11.194 4.454 1.00 0.00 O flip ATOM 758 ND2 ASN A 61 -2.035 -11.982 4.263 1.00 0.00 N flip ATOM 0 H ASN A 61 -3.012 -8.084 1.243 1.00 0.00 H new ATOM 0 HA ASN A 61 -2.540 -11.003 1.232 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -1.470 -9.796 3.103 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.998 -9.048 3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -1.091 -11.896 3.888 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -2.276 -12.772 4.861 1.00 0.00 H new ATOM 765 N THR A 62 -5.335 -9.329 1.554 1.00 0.00 N ATOM 766 CA THR A 62 -6.789 -9.474 1.533 1.00 0.00 C ATOM 767 C THR A 62 -7.380 -8.905 0.247 1.00 0.00 C ATOM 768 O THR A 62 -7.492 -7.692 0.083 1.00 0.00 O ATOM 769 CB THR A 62 -7.413 -8.791 2.752 1.00 0.00 C ATOM 770 OG1 THR A 62 -6.914 -9.355 3.952 1.00 0.00 O ATOM 771 CG2 THR A 62 -8.923 -8.895 2.793 1.00 0.00 C ATOM 0 H THR A 62 -5.001 -8.368 1.486 1.00 0.00 H new ATOM 0 HA THR A 62 -7.020 -10.538 1.570 1.00 0.00 H new ATOM 0 HB THR A 62 -7.140 -7.740 2.663 1.00 0.00 H new ATOM 0 HG1 THR A 62 -7.323 -8.904 4.720 1.00 0.00 H new ATOM 0 HG21 THR A 62 -9.298 -8.390 3.683 1.00 0.00 H new ATOM 0 HG22 THR A 62 -9.344 -8.426 1.904 1.00 0.00 H new ATOM 0 HG23 THR A 62 -9.215 -9.945 2.822 1.00 0.00 H new ATOM 779 N CYS A 63 -7.754 -9.795 -0.666 1.00 0.00 N ATOM 780 CA CYS A 63 -8.333 -9.389 -1.940 1.00 0.00 C ATOM 781 C CYS A 63 -9.817 -9.735 -1.998 1.00 0.00 C ATOM 782 O CYS A 63 -10.188 -10.886 -2.230 1.00 0.00 O ATOM 783 CB CYS A 63 -7.595 -10.066 -3.095 1.00 0.00 C ATOM 784 SG CYS A 63 -5.993 -9.300 -3.502 1.00 0.00 S ATOM 0 H CYS A 63 -7.666 -10.804 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.227 -8.308 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.431 -11.114 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -8.231 -10.046 -3.980 1.00 0.00 H new ATOM 789 N THR A 64 -10.663 -8.732 -1.788 1.00 0.00 N ATOM 790 CA THR A 64 -12.107 -8.930 -1.818 1.00 0.00 C ATOM 791 C THR A 64 -12.733 -8.186 -2.992 1.00 0.00 C ATOM 792 O THR A 64 -12.722 -6.956 -3.039 1.00 0.00 O ATOM 793 CB THR A 64 -12.736 -8.458 -0.505 1.00 0.00 C ATOM 794 OG1 THR A 64 -11.993 -7.390 0.054 1.00 0.00 O ATOM 795 CG2 THR A 64 -12.829 -9.550 0.540 1.00 0.00 C ATOM 0 H THR A 64 -10.373 -7.773 -1.595 1.00 0.00 H new ATOM 0 HA THR A 64 -12.300 -9.996 -1.942 1.00 0.00 H new ATOM 0 HB THR A 64 -13.745 -8.140 -0.767 1.00 0.00 H new ATOM 0 HG1 THR A 64 -12.218 -6.557 -0.410 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.284 -9.149 1.446 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.440 -10.368 0.158 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.830 -9.920 0.769 1.00 0.00 H new ATOM 803 N ASP A 65 -13.279 -8.943 -3.941 1.00 0.00 N ATOM 804 CA ASP A 65 -13.910 -8.356 -5.118 1.00 0.00 C ATOM 805 C ASP A 65 -12.894 -7.575 -5.950 1.00 0.00 C ATOM 806 O ASP A 65 -13.137 -6.429 -6.330 1.00 0.00 O ATOM 807 CB ASP A 65 -15.063 -7.440 -4.702 1.00 0.00 C ATOM 808 CG ASP A 65 -16.055 -8.137 -3.792 1.00 0.00 C ATOM 809 OD1 ASP A 65 -16.393 -9.307 -4.067 1.00 0.00 O ATOM 810 OD2 ASP A 65 -16.493 -7.513 -2.802 1.00 0.00 O ATOM 0 H ASP A 65 -13.297 -9.963 -3.917 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.304 -9.167 -5.730 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -14.662 -6.563 -4.194 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -15.580 -7.083 -5.593 1.00 0.00 H new ATOM 815 N SER A 66 -11.759 -8.205 -6.235 1.00 0.00 N ATOM 816 CA SER A 66 -10.708 -7.571 -7.025 1.00 0.00 C ATOM 817 C SER A 66 -10.178 -8.526 -8.090 1.00 0.00 C ATOM 818 O SER A 66 -10.594 -9.681 -8.163 1.00 0.00 O ATOM 819 CB SER A 66 -9.564 -7.112 -6.119 1.00 0.00 C ATOM 820 OG SER A 66 -10.060 -6.521 -4.930 1.00 0.00 O ATOM 0 H SER A 66 -11.543 -9.154 -5.931 1.00 0.00 H new ATOM 0 HA SER A 66 -11.137 -6.701 -7.523 1.00 0.00 H new ATOM 0 HB2 SER A 66 -8.930 -7.963 -5.869 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.939 -6.395 -6.652 1.00 0.00 H new ATOM 0 HG SER A 66 -9.320 -6.375 -4.304 1.00 0.00 H new ATOM 826 N THR A 67 -9.263 -8.035 -8.918 1.00 0.00 N ATOM 827 CA THR A 67 -8.680 -8.844 -9.981 1.00 0.00 C ATOM 828 C THR A 67 -7.187 -8.565 -10.116 1.00 0.00 C ATOM 829 O THR A 67 -6.702 -7.522 -9.676 1.00 0.00 O ATOM 830 CB THR A 67 -9.386 -8.553 -11.304 1.00 0.00 C ATOM 831 OG1 THR A 67 -8.763 -9.243 -12.372 1.00 0.00 O ATOM 832 CG2 THR A 67 -9.404 -7.085 -11.658 1.00 0.00 C ATOM 0 H THR A 67 -8.909 -7.080 -8.873 1.00 0.00 H new ATOM 0 HA THR A 67 -8.812 -9.895 -9.726 1.00 0.00 H new ATOM 0 HB THR A 67 -10.412 -8.892 -11.163 1.00 0.00 H new ATOM 0 HG1 THR A 67 -8.071 -8.674 -12.769 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.920 -6.946 -12.608 1.00 0.00 H new ATOM 0 HG22 THR A 67 -9.924 -6.529 -10.878 1.00 0.00 H new ATOM 0 HG23 THR A 67 -8.381 -6.719 -11.744 1.00 0.00 H new ATOM 840 N ASN A 68 -6.457 -9.498 -10.725 1.00 0.00 N ATOM 841 CA ASN A 68 -5.018 -9.331 -10.907 1.00 0.00 C ATOM 842 C ASN A 68 -4.305 -9.250 -9.561 1.00 0.00 C ATOM 843 O ASN A 68 -3.347 -8.494 -9.401 1.00 0.00 O ATOM 844 CB ASN A 68 -4.721 -8.065 -11.723 1.00 0.00 C ATOM 845 CG ASN A 68 -5.754 -7.807 -12.804 1.00 0.00 C ATOM 846 OD1 ASN A 68 -6.192 -8.870 -13.471 1.00 0.00 O flip ATOM 847 ND2 ASN A 68 -6.155 -6.668 -13.037 1.00 0.00 N flip ATOM 0 H ASN A 68 -6.835 -10.369 -11.097 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.648 -10.201 -11.449 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.681 -7.207 -11.052 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -3.737 -8.157 -12.182 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -5.792 -5.880 -12.501 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -6.851 -6.511 -13.766 1.00 0.00 H new ATOM 854 N CYS A 69 -4.774 -10.033 -8.594 1.00 0.00 N ATOM 855 CA CYS A 69 -4.172 -10.041 -7.266 1.00 0.00 C ATOM 856 C CYS A 69 -2.983 -10.996 -7.218 1.00 0.00 C ATOM 857 O CYS A 69 -3.039 -12.051 -6.584 1.00 0.00 O ATOM 858 CB CYS A 69 -5.207 -10.428 -6.209 1.00 0.00 C ATOM 859 SG CYS A 69 -6.101 -9.004 -5.506 1.00 0.00 S ATOM 0 H CYS A 69 -5.565 -10.667 -8.705 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.814 -9.034 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.927 -11.115 -6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.707 -10.966 -5.403 1.00 0.00 H new ATOM 864 N TYR A 70 -1.908 -10.616 -7.898 1.00 0.00 N ATOM 865 CA TYR A 70 -0.700 -11.423 -7.950 1.00 0.00 C ATOM 866 C TYR A 70 -0.098 -11.610 -6.563 1.00 0.00 C ATOM 867 O TYR A 70 0.725 -10.809 -6.122 1.00 0.00 O ATOM 868 CB TYR A 70 0.331 -10.779 -8.879 1.00 0.00 C ATOM 869 CG TYR A 70 -0.064 -10.798 -10.338 1.00 0.00 C ATOM 870 CD1 TYR A 70 -0.504 -11.969 -10.943 1.00 0.00 C ATOM 871 CD2 TYR A 70 0.008 -9.646 -11.110 1.00 0.00 C ATOM 872 CE1 TYR A 70 -0.862 -11.989 -12.279 1.00 0.00 C ATOM 873 CE2 TYR A 70 -0.348 -9.659 -12.445 1.00 0.00 C ATOM 874 CZ TYR A 70 -0.782 -10.832 -13.025 1.00 0.00 C ATOM 875 OH TYR A 70 -1.135 -10.849 -14.355 1.00 0.00 O ATOM 0 H TYR A 70 -1.851 -9.745 -8.425 1.00 0.00 H new ATOM 0 HA TYR A 70 -0.974 -12.404 -8.339 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.490 -9.746 -8.569 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.283 -11.297 -8.764 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -0.567 -12.877 -10.362 1.00 0.00 H new ATOM 0 HD2 TYR A 70 0.348 -8.725 -10.660 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -1.203 -12.907 -12.736 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -0.287 -8.754 -13.032 1.00 0.00 H new ATOM 0 HH TYR A 70 -1.022 -9.953 -14.735 1.00 0.00 H new ATOM 885 N LYS A 71 -0.512 -12.685 -5.895 1.00 0.00 N ATOM 886 CA LYS A 71 -0.021 -13.027 -4.553 1.00 0.00 C ATOM 887 C LYS A 71 -0.956 -12.523 -3.455 1.00 0.00 C ATOM 888 O LYS A 71 -0.638 -11.571 -2.743 1.00 0.00 O ATOM 889 CB LYS A 71 1.393 -12.481 -4.319 1.00 0.00 C ATOM 890 CG LYS A 71 2.154 -13.210 -3.223 1.00 0.00 C ATOM 891 CD LYS A 71 3.060 -12.265 -2.451 1.00 0.00 C ATOM 892 CE LYS A 71 3.140 -12.647 -0.982 1.00 0.00 C ATOM 893 NZ LYS A 71 1.789 -12.791 -0.372 1.00 0.00 N ATOM 0 H LYS A 71 -1.196 -13.345 -6.264 1.00 0.00 H new ATOM 0 HA LYS A 71 0.008 -14.115 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 71 1.958 -12.549 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.327 -11.424 -4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.447 -13.679 -2.538 1.00 0.00 H new ATOM 0 HG3 LYS A 71 2.750 -14.010 -3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.059 -12.280 -2.887 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.687 -11.245 -2.543 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.686 -13.585 -0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 71 3.704 -11.888 -0.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.836 -12.547 0.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 1.122 -12.153 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 1.464 -13.773 -0.476 1.00 0.00 H new ATOM 907 N ALA A 72 -2.102 -13.182 -3.313 1.00 0.00 N ATOM 908 CA ALA A 72 -3.076 -12.817 -2.288 1.00 0.00 C ATOM 909 C ALA A 72 -3.598 -14.065 -1.580 1.00 0.00 C ATOM 910 O ALA A 72 -4.038 -15.016 -2.228 1.00 0.00 O ATOM 911 CB ALA A 72 -4.223 -12.028 -2.902 1.00 0.00 C ATOM 0 H ALA A 72 -2.380 -13.972 -3.895 1.00 0.00 H new ATOM 0 HA ALA A 72 -2.583 -12.185 -1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -4.940 -11.764 -2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -3.835 -11.119 -3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -4.717 -12.635 -3.660 1.00 0.00 H new ATOM 917 N THR A 73 -3.537 -14.067 -0.250 1.00 0.00 N ATOM 918 CA THR A 73 -3.997 -15.215 0.528 1.00 0.00 C ATOM 919 C THR A 73 -5.523 -15.271 0.590 1.00 0.00 C ATOM 920 O THR A 73 -6.105 -16.341 0.767 1.00 0.00 O ATOM 921 CB THR A 73 -3.408 -15.174 1.943 1.00 0.00 C ATOM 922 OG1 THR A 73 -3.501 -16.445 2.560 1.00 0.00 O ATOM 923 CG2 THR A 73 -4.080 -14.171 2.859 1.00 0.00 C ATOM 0 H THR A 73 -3.176 -13.293 0.308 1.00 0.00 H new ATOM 0 HA THR A 73 -3.648 -16.118 0.026 1.00 0.00 H new ATOM 0 HB THR A 73 -2.370 -14.869 1.807 1.00 0.00 H new ATOM 0 HG1 THR A 73 -3.119 -16.400 3.461 1.00 0.00 H new ATOM 0 HG21 THR A 73 -3.608 -14.202 3.841 1.00 0.00 H new ATOM 0 HG22 THR A 73 -3.979 -13.170 2.439 1.00 0.00 H new ATOM 0 HG23 THR A 73 -5.137 -14.419 2.957 1.00 0.00 H new ATOM 931 N ALA A 74 -6.164 -14.116 0.443 1.00 0.00 N ATOM 932 CA ALA A 74 -7.620 -14.041 0.482 1.00 0.00 C ATOM 933 C ALA A 74 -8.174 -13.518 -0.838 1.00 0.00 C ATOM 934 O ALA A 74 -8.132 -12.316 -1.106 1.00 0.00 O ATOM 935 CB ALA A 74 -8.071 -13.157 1.634 1.00 0.00 C ATOM 0 H ALA A 74 -5.699 -13.220 0.296 1.00 0.00 H new ATOM 0 HA ALA A 74 -8.010 -15.047 0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -9.160 -13.110 1.652 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -7.711 -13.573 2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -7.666 -12.153 1.503 1.00 0.00 H new ATOM 941 N CYS A 75 -8.688 -14.425 -1.662 1.00 0.00 N ATOM 942 CA CYS A 75 -9.243 -14.048 -2.956 1.00 0.00 C ATOM 943 C CYS A 75 -10.600 -14.705 -3.186 1.00 0.00 C ATOM 944 O CYS A 75 -10.692 -15.917 -3.381 1.00 0.00 O ATOM 945 CB CYS A 75 -8.271 -14.427 -4.076 1.00 0.00 C ATOM 946 SG CYS A 75 -7.268 -13.031 -4.677 1.00 0.00 S ATOM 0 H CYS A 75 -8.732 -15.423 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.388 -12.968 -2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -7.606 -15.213 -3.718 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.836 -14.843 -4.910 1.00 0.00 H new ATOM 951 N THR A 76 -11.653 -13.893 -3.159 1.00 0.00 N ATOM 952 CA THR A 76 -13.010 -14.388 -3.365 1.00 0.00 C ATOM 953 C THR A 76 -13.554 -13.938 -4.717 1.00 0.00 C ATOM 954 O THR A 76 -13.908 -12.773 -4.899 1.00 0.00 O ATOM 955 CB THR A 76 -13.928 -13.900 -2.243 1.00 0.00 C ATOM 956 OG1 THR A 76 -15.226 -14.448 -2.381 1.00 0.00 O ATOM 957 CG2 THR A 76 -14.067 -12.393 -2.195 1.00 0.00 C ATOM 0 H THR A 76 -11.592 -12.888 -2.996 1.00 0.00 H new ATOM 0 HA THR A 76 -12.979 -15.477 -3.352 1.00 0.00 H new ATOM 0 HB THR A 76 -13.456 -14.234 -1.319 1.00 0.00 H new ATOM 0 HG1 THR A 76 -15.797 -14.125 -1.653 1.00 0.00 H new ATOM 0 HG21 THR A 76 -14.731 -12.115 -1.377 1.00 0.00 H new ATOM 0 HG22 THR A 76 -13.087 -11.942 -2.036 1.00 0.00 H new ATOM 0 HG23 THR A 76 -14.483 -12.036 -3.137 1.00 0.00 H new ATOM 965 N ASN A 77 -13.617 -14.870 -5.663 1.00 0.00 N ATOM 966 CA ASN A 77 -14.117 -14.568 -7.000 1.00 0.00 C ATOM 967 C ASN A 77 -13.281 -13.475 -7.657 1.00 0.00 C ATOM 968 O ASN A 77 -13.791 -12.675 -8.443 1.00 0.00 O ATOM 969 CB ASN A 77 -15.583 -14.139 -6.933 1.00 0.00 C ATOM 970 CG ASN A 77 -16.515 -15.308 -6.683 1.00 0.00 C ATOM 971 OD1 ASN A 77 -16.818 -16.081 -7.592 1.00 0.00 O ATOM 972 ND2 ASN A 77 -16.975 -15.444 -5.444 1.00 0.00 N ATOM 0 H ASN A 77 -13.329 -15.839 -5.529 1.00 0.00 H new ATOM 0 HA ASN A 77 -14.039 -15.471 -7.605 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -15.707 -13.402 -6.139 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -15.859 -13.651 -7.868 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -17.605 -16.213 -5.216 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -16.698 -14.780 -4.721 1.00 0.00 H new ATOM 979 N SER A 78 -11.995 -13.446 -7.328 1.00 0.00 N ATOM 980 CA SER A 78 -11.082 -12.452 -7.881 1.00 0.00 C ATOM 981 C SER A 78 -10.287 -13.034 -9.046 1.00 0.00 C ATOM 982 O SER A 78 -9.964 -14.221 -9.056 1.00 0.00 O ATOM 983 CB SER A 78 -10.125 -11.953 -6.797 1.00 0.00 C ATOM 984 OG SER A 78 -10.818 -11.205 -5.811 1.00 0.00 O ATOM 0 H SER A 78 -11.560 -14.101 -6.679 1.00 0.00 H new ATOM 0 HA SER A 78 -11.674 -11.614 -8.250 1.00 0.00 H new ATOM 0 HB2 SER A 78 -9.625 -12.801 -6.330 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.349 -11.335 -7.249 1.00 0.00 H new ATOM 0 HG SER A 78 -10.185 -10.898 -5.128 1.00 0.00 H new ATOM 990 N SER A 79 -9.971 -12.191 -10.025 1.00 0.00 N ATOM 991 CA SER A 79 -9.210 -12.631 -11.189 1.00 0.00 C ATOM 992 C SER A 79 -7.717 -12.471 -10.952 1.00 0.00 C ATOM 993 O SER A 79 -7.296 -11.811 -10.002 1.00 0.00 O ATOM 994 CB SER A 79 -9.637 -11.856 -12.438 1.00 0.00 C ATOM 995 OG SER A 79 -10.611 -10.876 -12.127 1.00 0.00 O ATOM 0 H SER A 79 -10.229 -11.204 -10.035 1.00 0.00 H new ATOM 0 HA SER A 79 -9.420 -13.689 -11.349 1.00 0.00 H new ATOM 0 HB2 SER A 79 -8.767 -11.377 -12.887 1.00 0.00 H new ATOM 0 HB3 SER A 79 -10.038 -12.548 -13.179 1.00 0.00 H new ATOM 0 HG SER A 79 -10.433 -10.062 -12.643 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.917 -13.083 -11.818 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.476 -13.000 -11.682 1.00 0.00 C ATOM 1003 C GLY A 80 -4.996 -13.386 -10.294 1.00 0.00 C ATOM 1004 O GLY A 80 -3.909 -12.988 -9.875 1.00 0.00 O ATOM 0 H GLY A 80 -7.241 -13.635 -12.612 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.007 -13.652 -12.419 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -5.152 -11.983 -11.905 1.00 0.00 H new ATOM 1008 N CYS A 81 -5.810 -14.157 -9.578 1.00 0.00 N ATOM 1009 CA CYS A 81 -5.464 -14.585 -8.228 1.00 0.00 C ATOM 1010 C CYS A 81 -6.267 -15.823 -7.825 1.00 0.00 C ATOM 1011 O CYS A 81 -7.446 -15.942 -8.161 1.00 0.00 O ATOM 1012 CB CYS A 81 -5.725 -13.443 -7.244 1.00 0.00 C ATOM 1013 SG CYS A 81 -5.634 -13.917 -5.488 1.00 0.00 S ATOM 0 H CYS A 81 -6.712 -14.497 -9.911 1.00 0.00 H new ATOM 0 HA CYS A 81 -4.406 -14.847 -8.206 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -5.002 -12.649 -7.430 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -6.713 -13.028 -7.444 1.00 0.00 H new ATOM 1018 N PRO A 82 -5.642 -16.762 -7.091 1.00 0.00 N ATOM 1019 CA PRO A 82 -6.316 -17.986 -6.643 1.00 0.00 C ATOM 1020 C PRO A 82 -7.519 -17.689 -5.755 1.00 0.00 C ATOM 1021 O PRO A 82 -8.099 -16.608 -5.826 1.00 0.00 O ATOM 1022 CB PRO A 82 -5.236 -18.734 -5.850 1.00 0.00 C ATOM 1023 CG PRO A 82 -3.942 -18.138 -6.292 1.00 0.00 C ATOM 1024 CD PRO A 82 -4.240 -16.709 -6.640 1.00 0.00 C ATOM 0 HA PRO A 82 -6.711 -18.558 -7.482 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -5.380 -18.611 -4.777 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.267 -19.804 -6.055 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.194 -18.199 -5.501 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.540 -18.673 -7.152 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -4.117 -16.050 -5.780 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -3.578 -16.338 -7.423 1.00 0.00 H new