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 52 THR OG1 : rot 180:sc= 0.075 USER MOD Set 1.2: A 64 THR OG1 : rot 55:sc= 0.141 USER MOD Set 2.1: A 50 THR OG1 : rot 3:sc= 0.419 USER MOD Set 2.2: A 62 THR OG1 : rot 87:sc=5.57e-05 USER MOD Set 3.1: A 37 ASN : amide:sc= -1.09 K(o=-2.7,f=-3.7!) USER MOD Set 3.2: A 38 THR OG1 : rot 180:sc= -1.58 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0495 USER MOD Single : A 10 SER OG : rot -53:sc= 0.131 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 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 :FLIP amide:sc= -0.541! F(o=-1.2,f=-0.54!) USER MOD Single : A 23 ASN :FLIP amide:sc= -1.25 F(o=-3.1!,f=-1.2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.615 F(o=-3.8!,f=-0.61) USER MOD Single : A 30 SER OG : rot 70:sc= -3.72! USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 32 HIS : no HE2:sc= 0.00364 X(o=0.0036,f=-0.043) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot -52:sc= 0.469 USER MOD Single : A 42 SER OG : rot -127:sc= -0.216 USER MOD Single : A 43 THR OG1 : rot 131:sc= -0.345 USER MOD Single : A 46 ASN : amide:sc= 0.154 X(o=0.15,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.0246 X(o=-0.025,f=0) USER MOD Single : A 53 ASN : amide:sc= -1.87 X(o=-1.9,f=-2.1) USER MOD Single : A 54 SER OG : rot 180:sc= -1.56 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0638 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 ASN :FLIP amide:sc= 0.0471! F(o=-3.8,f=0.047!) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 SER OG : rot 83:sc= 1.08 USER MOD Single : A 79 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N CYS A 8 -5.532 15.615 -7.565 1.00 0.00 N ATOM 81 CA CYS A 8 -5.085 15.960 -6.219 1.00 0.00 C ATOM 82 C CYS A 8 -4.550 17.387 -6.172 1.00 0.00 C ATOM 83 O CYS A 8 -3.566 17.714 -6.836 1.00 0.00 O ATOM 84 CB CYS A 8 -4.008 14.977 -5.753 1.00 0.00 C ATOM 85 SG CYS A 8 -4.667 13.381 -5.171 1.00 0.00 S ATOM 0 HA CYS A 8 -5.941 15.894 -5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.316 14.795 -6.575 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.434 15.437 -4.949 1.00 0.00 H new ATOM 90 N THR A 9 -5.205 18.232 -5.383 1.00 0.00 N ATOM 91 CA THR A 9 -4.799 19.626 -5.247 1.00 0.00 C ATOM 92 C THR A 9 -3.553 19.750 -4.376 1.00 0.00 C ATOM 93 O THR A 9 -2.532 20.285 -4.808 1.00 0.00 O ATOM 94 CB THR A 9 -5.938 20.456 -4.650 1.00 0.00 C ATOM 95 OG1 THR A 9 -7.178 19.786 -4.796 1.00 0.00 O ATOM 96 CG2 THR A 9 -6.078 21.823 -5.283 1.00 0.00 C ATOM 0 H THR A 9 -6.021 17.975 -4.827 1.00 0.00 H new ATOM 0 HA THR A 9 -4.563 20.007 -6.241 1.00 0.00 H new ATOM 0 HB THR A 9 -5.680 20.585 -3.599 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.893 20.332 -4.407 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.903 22.358 -4.814 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.155 22.385 -5.143 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.277 21.712 -6.349 1.00 0.00 H new ATOM 104 N SER A 10 -3.644 19.254 -3.147 1.00 0.00 N ATOM 105 CA SER A 10 -2.523 19.311 -2.214 1.00 0.00 C ATOM 106 C SER A 10 -2.541 18.118 -1.263 1.00 0.00 C ATOM 107 O SER A 10 -2.165 18.237 -0.097 1.00 0.00 O ATOM 108 CB SER A 10 -2.565 20.613 -1.414 1.00 0.00 C ATOM 109 OG SER A 10 -1.310 20.885 -0.815 1.00 0.00 O ATOM 0 H SER A 10 -4.482 18.808 -2.773 1.00 0.00 H new ATOM 0 HA SER A 10 -1.601 19.276 -2.794 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.845 21.437 -2.070 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.332 20.545 -0.643 1.00 0.00 H new ATOM 0 HG SER A 10 -1.022 20.108 -0.292 1.00 0.00 H new ATOM 115 N CYS A 11 -2.983 16.971 -1.767 1.00 0.00 N ATOM 116 CA CYS A 11 -3.051 15.758 -0.961 1.00 0.00 C ATOM 117 C CYS A 11 -1.678 15.108 -0.833 1.00 0.00 C ATOM 118 O CYS A 11 -1.016 14.829 -1.832 1.00 0.00 O ATOM 119 CB CYS A 11 -4.040 14.767 -1.577 1.00 0.00 C ATOM 120 SG CYS A 11 -5.651 15.498 -2.014 1.00 0.00 S ATOM 0 H CYS A 11 -3.299 16.856 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.395 16.035 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.594 14.335 -2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.203 13.949 -0.875 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.417 14.583 -2.529 1.00 0.00 H new ATOM 125 N THR A 12 -1.256 14.868 0.405 1.00 0.00 N ATOM 126 CA THR A 12 0.037 14.247 0.667 1.00 0.00 C ATOM 127 C THR A 12 -0.107 13.079 1.639 1.00 0.00 C ATOM 128 O THR A 12 0.675 12.130 1.600 1.00 0.00 O ATOM 129 CB THR A 12 1.021 15.277 1.229 1.00 0.00 C ATOM 130 OG1 THR A 12 2.325 14.727 1.319 1.00 0.00 O ATOM 131 CG2 THR A 12 0.642 15.784 2.604 1.00 0.00 C ATOM 0 H THR A 12 -1.792 15.095 1.243 1.00 0.00 H new ATOM 0 HA THR A 12 0.425 13.865 -0.277 1.00 0.00 H new ATOM 0 HB THR A 12 0.990 16.114 0.531 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.940 15.400 1.679 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.382 16.510 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.338 16.259 2.559 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.609 14.949 3.303 1.00 0.00 H new ATOM 139 N GLY A 13 -1.109 13.156 2.510 1.00 0.00 N ATOM 140 CA GLY A 13 -1.332 12.100 3.477 1.00 0.00 C ATOM 141 C GLY A 13 -2.230 11.002 2.940 1.00 0.00 C ATOM 142 O GLY A 13 -1.746 9.991 2.428 1.00 0.00 O ATOM 0 H GLY A 13 -1.770 13.931 2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.374 11.671 3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.779 12.524 4.376 1.00 0.00 H new ATOM 146 N ALA A 14 -3.539 11.200 3.055 1.00 0.00 N ATOM 147 CA ALA A 14 -4.507 10.220 2.577 1.00 0.00 C ATOM 148 C ALA A 14 -5.317 10.774 1.411 1.00 0.00 C ATOM 149 O ALA A 14 -5.900 11.854 1.506 1.00 0.00 O ATOM 150 CB ALA A 14 -5.430 9.797 3.709 1.00 0.00 C ATOM 0 H ALA A 14 -3.954 12.031 3.476 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.960 9.346 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.148 9.065 3.339 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.841 9.354 4.512 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.963 10.669 4.089 1.00 0.00 H new ATOM 156 N CYS A 15 -5.347 10.031 0.310 1.00 0.00 N ATOM 157 CA CYS A 15 -6.085 10.454 -0.877 1.00 0.00 C ATOM 158 C CYS A 15 -7.549 10.032 -0.795 1.00 0.00 C ATOM 159 O CYS A 15 -7.866 8.926 -0.357 1.00 0.00 O ATOM 160 CB CYS A 15 -5.452 9.867 -2.142 1.00 0.00 C ATOM 161 SG CYS A 15 -3.639 9.710 -2.073 1.00 0.00 S ATOM 0 H CYS A 15 -4.870 9.134 0.214 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.038 11.542 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.883 8.883 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.718 10.496 -2.992 1.00 0.00 H new ATOM 166 N THR A 16 -8.436 10.923 -1.229 1.00 0.00 N ATOM 167 CA THR A 16 -9.868 10.652 -1.219 1.00 0.00 C ATOM 168 C THR A 16 -10.523 11.195 -2.487 1.00 0.00 C ATOM 169 O THR A 16 -10.677 12.406 -2.644 1.00 0.00 O ATOM 170 CB THR A 16 -10.521 11.277 0.015 1.00 0.00 C ATOM 171 OG1 THR A 16 -9.783 10.964 1.183 1.00 0.00 O ATOM 172 CG2 THR A 16 -11.945 10.818 0.236 1.00 0.00 C ATOM 0 H THR A 16 -8.186 11.842 -1.593 1.00 0.00 H new ATOM 0 HA THR A 16 -10.012 9.572 -1.184 1.00 0.00 H new ATOM 0 HB THR A 16 -10.528 12.351 -0.174 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.214 11.373 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 16 -12.348 11.299 1.127 1.00 0.00 H new ATOM 0 HG22 THR A 16 -12.552 11.087 -0.628 1.00 0.00 H new ATOM 0 HG23 THR A 16 -11.962 9.736 0.369 1.00 0.00 H new ATOM 180 N GLY A 17 -10.898 10.297 -3.393 1.00 0.00 N ATOM 181 CA GLY A 17 -11.519 10.717 -4.636 1.00 0.00 C ATOM 182 C GLY A 17 -10.577 11.553 -5.481 1.00 0.00 C ATOM 183 O GLY A 17 -10.840 12.727 -5.742 1.00 0.00 O ATOM 0 H GLY A 17 -10.783 9.289 -3.289 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.832 9.839 -5.201 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.418 11.292 -4.417 1.00 0.00 H new ATOM 187 N CYS A 18 -9.475 10.943 -5.901 1.00 0.00 N ATOM 188 CA CYS A 18 -8.477 11.628 -6.716 1.00 0.00 C ATOM 189 C CYS A 18 -7.806 10.649 -7.676 1.00 0.00 C ATOM 190 O CYS A 18 -8.123 10.609 -8.865 1.00 0.00 O ATOM 191 CB CYS A 18 -7.429 12.292 -5.814 1.00 0.00 C ATOM 192 SG CYS A 18 -5.898 12.792 -6.672 1.00 0.00 S ATOM 0 H CYS A 18 -9.249 9.971 -5.690 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.976 12.398 -7.304 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.874 13.172 -5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.171 11.603 -5.010 1.00 0.00 H new ATOM 197 N GLY A 19 -6.880 9.860 -7.143 1.00 0.00 N ATOM 198 CA GLY A 19 -6.174 8.885 -7.950 1.00 0.00 C ATOM 199 C GLY A 19 -4.699 9.202 -8.099 1.00 0.00 C ATOM 200 O GLY A 19 -3.846 8.413 -7.694 1.00 0.00 O ATOM 0 H GLY A 19 -6.605 9.879 -6.161 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.285 7.899 -7.500 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.632 8.838 -8.938 1.00 0.00 H new ATOM 204 N ASN A 20 -4.394 10.358 -8.682 1.00 0.00 N ATOM 205 CA ASN A 20 -3.008 10.767 -8.878 1.00 0.00 C ATOM 206 C ASN A 20 -2.476 11.490 -7.645 1.00 0.00 C ATOM 207 O ASN A 20 -2.608 12.708 -7.522 1.00 0.00 O ATOM 208 CB ASN A 20 -2.884 11.669 -10.108 1.00 0.00 C ATOM 209 CG ASN A 20 -3.909 12.787 -10.114 1.00 0.00 C ATOM 210 OD1 ASN A 20 -4.983 12.600 -10.870 1.00 0.00 O flip ATOM 211 ND2 ASN A 20 -3.737 13.806 -9.445 1.00 0.00 N flip ATOM 0 H ASN A 20 -5.085 11.025 -9.025 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.411 9.869 -9.038 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.883 12.098 -10.140 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.002 11.067 -11.009 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.896 13.908 -8.878 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.436 14.549 -9.458 1.00 0.00 H new ATOM 218 N CYS A 21 -1.874 10.732 -6.735 1.00 0.00 N ATOM 219 CA CYS A 21 -1.323 11.301 -5.511 1.00 0.00 C ATOM 220 C CYS A 21 0.198 11.412 -5.594 1.00 0.00 C ATOM 221 O CYS A 21 0.829 10.784 -6.444 1.00 0.00 O ATOM 222 CB CYS A 21 -1.723 10.453 -4.303 1.00 0.00 C ATOM 223 SG CYS A 21 -2.973 11.236 -3.233 1.00 0.00 S ATOM 0 H CYS A 21 -1.755 9.723 -6.822 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.733 12.304 -5.391 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.108 9.496 -4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.833 10.240 -3.710 1.00 0.00 H new ATOM 228 N PRO A 22 0.806 12.225 -4.713 1.00 0.00 N ATOM 229 CA PRO A 22 2.250 12.426 -4.695 1.00 0.00 C ATOM 230 C PRO A 22 2.999 11.349 -3.901 1.00 0.00 C ATOM 231 O PRO A 22 3.552 10.418 -4.486 1.00 0.00 O ATOM 232 CB PRO A 22 2.397 13.802 -4.048 1.00 0.00 C ATOM 233 CG PRO A 22 1.186 13.982 -3.187 1.00 0.00 C ATOM 234 CD PRO A 22 0.128 13.020 -3.676 1.00 0.00 C ATOM 0 HA PRO A 22 2.685 12.361 -5.692 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.310 13.859 -3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.458 14.585 -4.804 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.427 13.787 -2.142 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.825 15.009 -3.244 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.238 12.388 -2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.734 13.550 -4.082 1.00 0.00 H new ATOM 242 N ASN A 23 3.026 11.477 -2.574 1.00 0.00 N ATOM 243 CA ASN A 23 3.722 10.504 -1.731 1.00 0.00 C ATOM 244 C ASN A 23 2.784 9.871 -0.705 1.00 0.00 C ATOM 245 O ASN A 23 3.238 9.242 0.251 1.00 0.00 O ATOM 246 CB ASN A 23 4.898 11.163 -1.003 1.00 0.00 C ATOM 247 CG ASN A 23 5.629 12.172 -1.866 1.00 0.00 C ATOM 248 OD1 ASN A 23 4.997 13.316 -2.092 1.00 0.00 O flip ATOM 249 ND2 ASN A 23 6.745 11.926 -2.323 1.00 0.00 N flip ATOM 0 H ASN A 23 2.578 12.238 -2.063 1.00 0.00 H new ATOM 0 HA ASN A 23 4.094 9.719 -2.390 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.532 11.658 -0.104 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.598 10.392 -0.680 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.193 11.032 -2.122 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.222 12.616 -2.902 1.00 0.00 H new ATOM 256 N ALA A 24 1.479 10.038 -0.900 1.00 0.00 N ATOM 257 CA ALA A 24 0.495 9.476 0.022 1.00 0.00 C ATOM 258 C ALA A 24 0.783 8.005 0.311 1.00 0.00 C ATOM 259 O ALA A 24 1.054 7.225 -0.603 1.00 0.00 O ATOM 260 CB ALA A 24 -0.910 9.637 -0.534 1.00 0.00 C ATOM 0 H ALA A 24 1.079 10.555 -1.683 1.00 0.00 H new ATOM 0 HA ALA A 24 0.567 10.026 0.961 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.629 9.213 0.166 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.125 10.696 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.985 9.118 -1.490 1.00 0.00 H new ATOM 266 N VAL A 25 0.718 7.634 1.585 1.00 0.00 N ATOM 267 CA VAL A 25 0.968 6.255 1.993 1.00 0.00 C ATOM 268 C VAL A 25 -0.290 5.414 1.842 1.00 0.00 C ATOM 269 O VAL A 25 -0.231 4.250 1.450 1.00 0.00 O ATOM 270 CB VAL A 25 1.455 6.150 3.457 1.00 0.00 C ATOM 271 CG1 VAL A 25 2.521 5.076 3.586 1.00 0.00 C ATOM 272 CG2 VAL A 25 1.978 7.487 3.963 1.00 0.00 C ATOM 0 H VAL A 25 0.495 8.267 2.353 1.00 0.00 H new ATOM 0 HA VAL A 25 1.756 5.882 1.339 1.00 0.00 H new ATOM 0 HB VAL A 25 0.602 5.871 4.075 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.853 5.015 4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.108 4.115 3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.369 5.326 2.948 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.313 7.380 4.995 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.814 7.809 3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.182 8.231 3.915 1.00 0.00 H new ATOM 282 N THR A 26 -1.429 6.017 2.159 1.00 0.00 N ATOM 283 CA THR A 26 -2.710 5.328 2.063 1.00 0.00 C ATOM 284 C THR A 26 -3.644 6.059 1.106 1.00 0.00 C ATOM 285 O THR A 26 -3.805 7.277 1.189 1.00 0.00 O ATOM 286 CB THR A 26 -3.360 5.212 3.445 1.00 0.00 C ATOM 287 OG1 THR A 26 -2.490 5.693 4.454 1.00 0.00 O ATOM 288 CG2 THR A 26 -3.741 3.794 3.807 1.00 0.00 C ATOM 0 H THR A 26 -1.492 6.982 2.485 1.00 0.00 H new ATOM 0 HA THR A 26 -2.529 4.326 1.674 1.00 0.00 H new ATOM 0 HB THR A 26 -4.267 5.814 3.388 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.926 5.611 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.196 3.781 4.797 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.452 3.410 3.076 1.00 0.00 H new ATOM 0 HG23 THR A 26 -2.849 3.167 3.809 1.00 0.00 H new ATOM 296 N CYS A 27 -4.259 5.309 0.198 1.00 0.00 N ATOM 297 CA CYS A 27 -5.176 5.889 -0.771 1.00 0.00 C ATOM 298 C CYS A 27 -6.594 5.386 -0.542 1.00 0.00 C ATOM 299 O CYS A 27 -6.873 4.196 -0.686 1.00 0.00 O ATOM 300 CB CYS A 27 -4.734 5.557 -2.198 1.00 0.00 C ATOM 301 SG CYS A 27 -3.252 6.463 -2.748 1.00 0.00 S ATOM 0 H CYS A 27 -4.138 4.300 0.114 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.162 6.971 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.539 4.487 -2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.555 5.776 -2.881 1.00 0.00 H new ATOM 306 N THR A 28 -7.491 6.301 -0.196 1.00 0.00 N ATOM 307 CA THR A 28 -8.882 5.951 0.039 1.00 0.00 C ATOM 308 C THR A 28 -9.704 6.240 -1.209 1.00 0.00 C ATOM 309 O THR A 28 -10.091 7.380 -1.456 1.00 0.00 O ATOM 310 CB THR A 28 -9.441 6.735 1.227 1.00 0.00 C ATOM 311 OG1 THR A 28 -8.649 6.523 2.384 1.00 0.00 O ATOM 312 CG2 THR A 28 -10.866 6.360 1.572 1.00 0.00 C ATOM 0 H THR A 28 -7.278 7.291 -0.072 1.00 0.00 H new ATOM 0 HA THR A 28 -8.940 4.887 0.270 1.00 0.00 H new ATOM 0 HB THR A 28 -9.421 7.781 0.920 1.00 0.00 H new ATOM 0 HG1 THR A 28 -9.021 7.034 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 28 -11.202 6.952 2.423 1.00 0.00 H new ATOM 0 HG22 THR A 28 -11.511 6.556 0.716 1.00 0.00 H new ATOM 0 HG23 THR A 28 -10.912 5.301 1.826 1.00 0.00 H new ATOM 320 N ASN A 29 -9.943 5.199 -2.003 1.00 0.00 N ATOM 321 CA ASN A 29 -10.691 5.325 -3.237 1.00 0.00 C ATOM 322 C ASN A 29 -9.845 6.011 -4.296 1.00 0.00 C ATOM 323 O ASN A 29 -8.821 6.620 -3.990 1.00 0.00 O ATOM 324 CB ASN A 29 -12.002 6.090 -3.022 1.00 0.00 C ATOM 325 CG ASN A 29 -12.974 5.333 -2.137 1.00 0.00 C ATOM 326 OD1 ASN A 29 -12.920 5.594 -0.837 1.00 0.00 O flip ATOM 327 ND2 ASN A 29 -13.766 4.523 -2.619 1.00 0.00 N flip ATOM 0 H ASN A 29 -9.622 4.251 -1.804 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.944 4.322 -3.580 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.785 7.059 -2.573 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.469 6.284 -3.988 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.773 4.353 -3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -14.415 4.022 -2.013 1.00 0.00 H new ATOM 334 N SER A 30 -10.280 5.887 -5.542 1.00 0.00 N ATOM 335 CA SER A 30 -9.582 6.474 -6.689 1.00 0.00 C ATOM 336 C SER A 30 -8.435 5.582 -7.147 1.00 0.00 C ATOM 337 O SER A 30 -7.771 4.949 -6.332 1.00 0.00 O ATOM 338 CB SER A 30 -9.056 7.869 -6.364 1.00 0.00 C ATOM 339 OG SER A 30 -9.669 8.836 -7.196 1.00 0.00 O ATOM 0 H SER A 30 -11.127 5.377 -5.792 1.00 0.00 H new ATOM 0 HA SER A 30 -10.306 6.558 -7.499 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.253 8.104 -5.318 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.975 7.897 -6.499 1.00 0.00 H new ATOM 0 HG SER A 30 -10.611 8.933 -6.945 1.00 0.00 H new ATOM 345 N GLN A 31 -8.213 5.532 -8.457 1.00 0.00 N ATOM 346 CA GLN A 31 -7.155 4.697 -9.022 1.00 0.00 C ATOM 347 C GLN A 31 -5.902 5.507 -9.331 1.00 0.00 C ATOM 348 O GLN A 31 -5.926 6.734 -9.317 1.00 0.00 O ATOM 349 CB GLN A 31 -7.642 4.008 -10.299 1.00 0.00 C ATOM 350 CG GLN A 31 -8.443 4.916 -11.219 1.00 0.00 C ATOM 351 CD GLN A 31 -9.936 4.662 -11.139 1.00 0.00 C ATOM 352 OE1 GLN A 31 -10.682 5.455 -10.565 1.00 0.00 O ATOM 353 NE2 GLN A 31 -10.378 3.551 -11.718 1.00 0.00 N ATOM 0 H GLN A 31 -8.749 6.058 -9.147 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.902 3.946 -8.274 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.780 3.623 -10.844 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.256 3.150 -10.026 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -8.241 5.956 -10.962 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.109 4.771 -12.246 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.723 2.923 -12.183 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -11.373 3.326 -11.698 1.00 0.00 H new ATOM 362 N HIS A 32 -4.805 4.798 -9.607 1.00 0.00 N ATOM 363 CA HIS A 32 -3.515 5.422 -9.916 1.00 0.00 C ATOM 364 C HIS A 32 -2.718 5.659 -8.639 1.00 0.00 C ATOM 365 O HIS A 32 -2.073 6.696 -8.478 1.00 0.00 O ATOM 366 CB HIS A 32 -3.695 6.743 -10.673 1.00 0.00 C ATOM 367 CG HIS A 32 -2.645 6.980 -11.714 1.00 0.00 C ATOM 368 ND1 HIS A 32 -1.331 7.260 -11.406 1.00 0.00 N ATOM 369 CD2 HIS A 32 -2.720 6.975 -13.066 1.00 0.00 C ATOM 370 CE1 HIS A 32 -0.643 7.419 -12.523 1.00 0.00 C ATOM 371 NE2 HIS A 32 -1.463 7.251 -13.544 1.00 0.00 N ATOM 0 H HIS A 32 -4.785 3.778 -9.623 1.00 0.00 H new ATOM 0 HA HIS A 32 -2.965 4.736 -10.560 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.676 6.750 -11.149 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.681 7.567 -9.959 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -0.949 7.333 -10.463 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.604 6.789 -13.658 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.410 7.647 -12.589 1.00 0.00 H new ATOM 380 N CYS A 33 -2.764 4.686 -7.734 1.00 0.00 N ATOM 381 CA CYS A 33 -2.047 4.779 -6.469 1.00 0.00 C ATOM 382 C CYS A 33 -1.103 3.591 -6.294 1.00 0.00 C ATOM 383 O CYS A 33 -1.093 2.938 -5.250 1.00 0.00 O ATOM 384 CB CYS A 33 -3.037 4.841 -5.304 1.00 0.00 C ATOM 385 SG CYS A 33 -3.448 6.532 -4.767 1.00 0.00 S ATOM 0 H CYS A 33 -3.292 3.822 -7.855 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.453 5.693 -6.478 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.955 4.330 -5.594 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.621 4.294 -4.458 1.00 0.00 H new ATOM 390 N VAL A 34 -0.313 3.312 -7.327 1.00 0.00 N ATOM 391 CA VAL A 34 0.632 2.200 -7.294 1.00 0.00 C ATOM 392 C VAL A 34 1.557 2.292 -6.083 1.00 0.00 C ATOM 393 O VAL A 34 2.062 1.280 -5.598 1.00 0.00 O ATOM 394 CB VAL A 34 1.483 2.152 -8.579 1.00 0.00 C ATOM 395 CG1 VAL A 34 2.307 3.422 -8.726 1.00 0.00 C ATOM 396 CG2 VAL A 34 2.377 0.921 -8.581 1.00 0.00 C ATOM 0 H VAL A 34 -0.309 3.842 -8.199 1.00 0.00 H new ATOM 0 HA VAL A 34 0.042 1.286 -7.222 1.00 0.00 H new ATOM 0 HB VAL A 34 0.811 2.086 -9.435 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.900 3.367 -9.639 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.641 4.284 -8.777 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.971 3.526 -7.868 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.970 0.904 -9.495 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.042 0.953 -7.718 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.760 0.023 -8.532 1.00 0.00 H new ATOM 406 N LYS A 35 1.777 3.510 -5.601 1.00 0.00 N ATOM 407 CA LYS A 35 2.640 3.735 -4.451 1.00 0.00 C ATOM 408 C LYS A 35 1.824 3.826 -3.164 1.00 0.00 C ATOM 409 O LYS A 35 2.189 4.554 -2.239 1.00 0.00 O ATOM 410 CB LYS A 35 3.445 5.019 -4.648 1.00 0.00 C ATOM 411 CG LYS A 35 4.572 5.197 -3.647 1.00 0.00 C ATOM 412 CD LYS A 35 5.640 6.132 -4.186 1.00 0.00 C ATOM 413 CE LYS A 35 6.890 6.109 -3.322 1.00 0.00 C ATOM 414 NZ LYS A 35 6.656 6.731 -1.989 1.00 0.00 N ATOM 0 H LYS A 35 1.367 4.359 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 35 3.322 2.889 -4.365 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.862 5.024 -5.655 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.771 5.873 -4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.174 5.595 -2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.015 4.228 -3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.896 5.844 -5.206 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.247 7.148 -4.231 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.220 5.079 -3.189 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.694 6.638 -3.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.533 6.695 -1.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.365 7.722 -2.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.906 6.211 -1.490 1.00 0.00 H new ATOM 428 N ALA A 36 0.719 3.090 -3.112 1.00 0.00 N ATOM 429 CA ALA A 36 -0.145 3.097 -1.938 1.00 0.00 C ATOM 430 C ALA A 36 0.051 1.841 -1.096 1.00 0.00 C ATOM 431 O ALA A 36 0.288 0.754 -1.625 1.00 0.00 O ATOM 432 CB ALA A 36 -1.601 3.232 -2.353 1.00 0.00 C ATOM 0 H ALA A 36 0.401 2.483 -3.867 1.00 0.00 H new ATOM 0 HA ALA A 36 0.130 3.956 -1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.234 3.236 -1.465 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.738 4.165 -2.900 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.877 2.393 -2.991 1.00 0.00 H new ATOM 438 N ASN A 37 -0.053 2.003 0.217 1.00 0.00 N ATOM 439 CA ASN A 37 0.108 0.891 1.146 1.00 0.00 C ATOM 440 C ASN A 37 -1.237 0.213 1.414 1.00 0.00 C ATOM 441 O ASN A 37 -1.290 -0.973 1.741 1.00 0.00 O ATOM 442 CB ASN A 37 0.749 1.395 2.450 1.00 0.00 C ATOM 443 CG ASN A 37 0.152 0.779 3.703 1.00 0.00 C ATOM 444 OD1 ASN A 37 0.001 -0.438 3.800 1.00 0.00 O ATOM 445 ND2 ASN A 37 -0.189 1.623 4.671 1.00 0.00 N ATOM 0 H ASN A 37 -0.249 2.898 0.665 1.00 0.00 H new ATOM 0 HA ASN A 37 0.768 0.146 0.702 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.818 1.182 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.641 2.478 2.502 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.594 1.269 5.538 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.046 2.625 4.548 1.00 0.00 H new ATOM 452 N THR A 38 -2.319 0.974 1.271 1.00 0.00 N ATOM 453 CA THR A 38 -3.662 0.446 1.495 1.00 0.00 C ATOM 454 C THR A 38 -4.649 1.029 0.488 1.00 0.00 C ATOM 455 O THR A 38 -4.734 2.246 0.320 1.00 0.00 O ATOM 456 CB THR A 38 -4.124 0.753 2.920 1.00 0.00 C ATOM 457 OG1 THR A 38 -3.015 1.008 3.764 1.00 0.00 O ATOM 458 CG2 THR A 38 -4.927 -0.368 3.543 1.00 0.00 C ATOM 0 H THR A 38 -2.292 1.957 1.001 1.00 0.00 H new ATOM 0 HA THR A 38 -3.628 -0.635 1.359 1.00 0.00 H new ATOM 0 HB THR A 38 -4.763 1.632 2.833 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.332 1.204 4.670 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.223 -0.085 4.553 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.817 -0.555 2.943 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.320 -1.272 3.583 1.00 0.00 H new ATOM 466 N CYS A 39 -5.390 0.153 -0.185 1.00 0.00 N ATOM 467 CA CYS A 39 -6.370 0.581 -1.182 1.00 0.00 C ATOM 468 C CYS A 39 -7.759 0.026 -0.857 1.00 0.00 C ATOM 469 O CYS A 39 -8.083 -1.107 -1.212 1.00 0.00 O ATOM 470 CB CYS A 39 -5.940 0.134 -2.589 1.00 0.00 C ATOM 471 SG CYS A 39 -4.223 -0.484 -2.701 1.00 0.00 S ATOM 0 H CYS A 39 -5.331 -0.857 -0.059 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.419 1.670 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.617 -0.650 -2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.055 0.974 -3.274 1.00 0.00 H new ATOM 476 N THR A 40 -8.573 0.833 -0.180 1.00 0.00 N ATOM 477 CA THR A 40 -9.927 0.426 0.199 1.00 0.00 C ATOM 478 C THR A 40 -10.942 0.805 -0.879 1.00 0.00 C ATOM 479 O THR A 40 -11.987 1.388 -0.589 1.00 0.00 O ATOM 480 CB THR A 40 -10.316 1.082 1.522 1.00 0.00 C ATOM 481 OG1 THR A 40 -11.571 0.603 1.973 1.00 0.00 O ATOM 482 CG2 THR A 40 -10.406 2.587 1.420 1.00 0.00 C ATOM 0 H THR A 40 -8.319 1.775 0.119 1.00 0.00 H new ATOM 0 HA THR A 40 -9.934 -0.658 0.310 1.00 0.00 H new ATOM 0 HB THR A 40 -9.526 0.821 2.226 1.00 0.00 H new ATOM 0 HG1 THR A 40 -12.234 0.701 1.258 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.686 3.001 2.389 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.439 2.990 1.119 1.00 0.00 H new ATOM 0 HG23 THR A 40 -11.158 2.857 0.679 1.00 0.00 H new ATOM 490 N GLY A 41 -10.620 0.478 -2.121 1.00 0.00 N ATOM 491 CA GLY A 41 -11.500 0.794 -3.232 1.00 0.00 C ATOM 492 C GLY A 41 -10.789 1.595 -4.286 1.00 0.00 C ATOM 493 O GLY A 41 -11.189 2.712 -4.602 1.00 0.00 O ATOM 0 H GLY A 41 -9.760 -0.004 -2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.881 -0.129 -3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.362 1.353 -2.868 1.00 0.00 H new ATOM 497 N SER A 42 -9.731 1.030 -4.832 1.00 0.00 N ATOM 498 CA SER A 42 -8.966 1.712 -5.843 1.00 0.00 C ATOM 499 C SER A 42 -8.361 0.679 -6.767 1.00 0.00 C ATOM 500 O SER A 42 -8.846 -0.441 -6.825 1.00 0.00 O ATOM 501 CB SER A 42 -7.868 2.546 -5.179 1.00 0.00 C ATOM 502 OG SER A 42 -8.422 3.588 -4.396 1.00 0.00 O ATOM 0 H SER A 42 -9.386 0.101 -4.590 1.00 0.00 H new ATOM 0 HA SER A 42 -9.607 2.381 -6.417 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.249 1.905 -4.551 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.216 2.969 -5.943 1.00 0.00 H new ATOM 0 HG SER A 42 -8.020 4.443 -4.657 1.00 0.00 H new ATOM 508 N THR A 43 -7.299 1.035 -7.471 1.00 0.00 N ATOM 509 CA THR A 43 -6.645 0.089 -8.356 1.00 0.00 C ATOM 510 C THR A 43 -5.127 0.272 -8.277 1.00 0.00 C ATOM 511 O THR A 43 -4.606 0.517 -7.192 1.00 0.00 O ATOM 512 CB THR A 43 -7.182 0.239 -9.781 1.00 0.00 C ATOM 513 OG1 THR A 43 -6.409 1.163 -10.528 1.00 0.00 O ATOM 514 CG2 THR A 43 -8.628 0.700 -9.832 1.00 0.00 C ATOM 0 H THR A 43 -6.876 1.963 -7.447 1.00 0.00 H new ATOM 0 HA THR A 43 -6.868 -0.930 -8.040 1.00 0.00 H new ATOM 0 HB THR A 43 -7.117 -0.760 -10.213 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.171 0.767 -11.392 1.00 0.00 H new ATOM 0 HG21 THR A 43 -8.946 0.786 -10.871 1.00 0.00 H new ATOM 0 HG22 THR A 43 -9.259 -0.025 -9.318 1.00 0.00 H new ATOM 0 HG23 THR A 43 -8.718 1.670 -9.344 1.00 0.00 H new ATOM 522 N ASP A 44 -4.421 0.165 -9.409 1.00 0.00 N ATOM 523 CA ASP A 44 -2.957 0.329 -9.439 1.00 0.00 C ATOM 524 C ASP A 44 -2.348 0.302 -8.034 1.00 0.00 C ATOM 525 O ASP A 44 -2.083 1.347 -7.444 1.00 0.00 O ATOM 526 CB ASP A 44 -2.589 1.643 -10.138 1.00 0.00 C ATOM 527 CG ASP A 44 -1.487 1.462 -11.164 1.00 0.00 C ATOM 528 OD1 ASP A 44 -1.380 0.355 -11.733 1.00 0.00 O ATOM 529 OD2 ASP A 44 -0.732 2.429 -11.400 1.00 0.00 O ATOM 0 H ASP A 44 -4.837 -0.035 -10.319 1.00 0.00 H new ATOM 0 HA ASP A 44 -2.546 -0.513 -9.996 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -3.473 2.052 -10.627 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -2.272 2.372 -9.392 1.00 0.00 H new ATOM 534 N CYS A 45 -2.145 -0.900 -7.498 1.00 0.00 N ATOM 535 CA CYS A 45 -1.585 -1.058 -6.159 1.00 0.00 C ATOM 536 C CYS A 45 -0.520 -2.152 -6.136 1.00 0.00 C ATOM 537 O CYS A 45 -0.817 -3.313 -5.855 1.00 0.00 O ATOM 538 CB CYS A 45 -2.697 -1.401 -5.168 1.00 0.00 C ATOM 539 SG CYS A 45 -3.629 0.048 -4.567 1.00 0.00 S ATOM 0 H CYS A 45 -2.360 -1.778 -7.971 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.117 -0.116 -5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.391 -2.095 -5.642 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.261 -1.920 -4.314 1.00 0.00 H new ATOM 544 N ASN A 46 0.719 -1.776 -6.433 1.00 0.00 N ATOM 545 CA ASN A 46 1.821 -2.731 -6.448 1.00 0.00 C ATOM 546 C ASN A 46 2.516 -2.805 -5.089 1.00 0.00 C ATOM 547 O ASN A 46 2.931 -3.879 -4.655 1.00 0.00 O ATOM 548 CB ASN A 46 2.832 -2.356 -7.534 1.00 0.00 C ATOM 549 CG ASN A 46 4.006 -3.315 -7.592 1.00 0.00 C ATOM 550 OD1 ASN A 46 5.160 -2.910 -7.449 1.00 0.00 O ATOM 551 ND2 ASN A 46 3.717 -4.592 -7.803 1.00 0.00 N ATOM 0 H ASN A 46 0.985 -0.819 -6.666 1.00 0.00 H new ATOM 0 HA ASN A 46 1.405 -3.715 -6.667 1.00 0.00 H new ATOM 0 HB2 ASN A 46 2.331 -2.341 -8.502 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.200 -1.347 -7.350 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.466 -5.283 -7.852 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.746 -4.883 -7.916 1.00 0.00 H new ATOM 558 N THR A 47 2.646 -1.662 -4.422 1.00 0.00 N ATOM 559 CA THR A 47 3.301 -1.614 -3.118 1.00 0.00 C ATOM 560 C THR A 47 2.328 -1.959 -1.990 1.00 0.00 C ATOM 561 O THR A 47 2.737 -2.433 -0.930 1.00 0.00 O ATOM 562 CB THR A 47 3.916 -0.232 -2.880 1.00 0.00 C ATOM 563 OG1 THR A 47 4.802 -0.263 -1.777 1.00 0.00 O ATOM 564 CG2 THR A 47 2.889 0.848 -2.612 1.00 0.00 C ATOM 0 H THR A 47 2.309 -0.761 -4.760 1.00 0.00 H new ATOM 0 HA THR A 47 4.094 -2.362 -3.118 1.00 0.00 H new ATOM 0 HB THR A 47 4.440 0.012 -3.804 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.186 0.628 -1.641 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.395 1.800 -2.453 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.218 0.932 -3.467 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.313 0.590 -1.723 1.00 0.00 H new ATOM 572 N ALA A 48 1.041 -1.715 -2.221 1.00 0.00 N ATOM 573 CA ALA A 48 0.015 -1.996 -1.220 1.00 0.00 C ATOM 574 C ALA A 48 0.026 -3.464 -0.802 1.00 0.00 C ATOM 575 O ALA A 48 0.034 -4.361 -1.646 1.00 0.00 O ATOM 576 CB ALA A 48 -1.357 -1.606 -1.749 1.00 0.00 C ATOM 0 H ALA A 48 0.683 -1.323 -3.092 1.00 0.00 H new ATOM 0 HA ALA A 48 0.239 -1.399 -0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.113 -1.821 -0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.368 -0.541 -1.981 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.575 -2.177 -2.652 1.00 0.00 H new ATOM 582 N GLN A 49 0.014 -3.700 0.508 1.00 0.00 N ATOM 583 CA GLN A 49 0.012 -5.058 1.047 1.00 0.00 C ATOM 584 C GLN A 49 -1.413 -5.604 1.157 1.00 0.00 C ATOM 585 O GLN A 49 -1.629 -6.689 1.695 1.00 0.00 O ATOM 586 CB GLN A 49 0.687 -5.086 2.420 1.00 0.00 C ATOM 587 CG GLN A 49 2.013 -4.342 2.463 1.00 0.00 C ATOM 588 CD GLN A 49 2.119 -3.404 3.650 1.00 0.00 C ATOM 589 OE1 GLN A 49 2.428 -2.222 3.497 1.00 0.00 O ATOM 590 NE2 GLN A 49 1.862 -3.928 4.844 1.00 0.00 N ATOM 0 H GLN A 49 0.005 -2.967 1.217 1.00 0.00 H new ATOM 0 HA GLN A 49 0.572 -5.693 0.360 1.00 0.00 H new ATOM 0 HB2 GLN A 49 0.012 -4.650 3.156 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.852 -6.123 2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.829 -5.064 2.501 1.00 0.00 H new ATOM 0 HG3 GLN A 49 2.135 -3.772 1.542 1.00 0.00 H new ATOM 0 HE21 GLN A 49 1.609 -4.913 4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 49 1.917 -3.345 5.679 1.00 0.00 H new ATOM 599 N THR A 50 -2.377 -4.844 0.645 1.00 0.00 N ATOM 600 CA THR A 50 -3.776 -5.242 0.678 1.00 0.00 C ATOM 601 C THR A 50 -4.630 -4.205 -0.044 1.00 0.00 C ATOM 602 O THR A 50 -4.175 -3.088 -0.293 1.00 0.00 O ATOM 603 CB THR A 50 -4.244 -5.416 2.125 1.00 0.00 C ATOM 604 OG1 THR A 50 -5.377 -6.265 2.188 1.00 0.00 O ATOM 605 CG2 THR A 50 -4.608 -4.115 2.810 1.00 0.00 C ATOM 0 H THR A 50 -2.210 -3.942 0.199 1.00 0.00 H new ATOM 0 HA THR A 50 -3.885 -6.198 0.166 1.00 0.00 H new ATOM 0 HB THR A 50 -3.391 -5.850 2.646 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.590 -6.593 1.289 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.930 -4.319 3.831 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.739 -3.458 2.828 1.00 0.00 H new ATOM 0 HG23 THR A 50 -5.418 -3.631 2.264 1.00 0.00 H new ATOM 613 N CYS A 51 -5.860 -4.570 -0.386 1.00 0.00 N ATOM 614 CA CYS A 51 -6.742 -3.645 -1.086 1.00 0.00 C ATOM 615 C CYS A 51 -8.156 -4.199 -1.227 1.00 0.00 C ATOM 616 O CYS A 51 -8.481 -5.261 -0.698 1.00 0.00 O ATOM 617 CB CYS A 51 -6.173 -3.336 -2.471 1.00 0.00 C ATOM 618 SG CYS A 51 -6.010 -4.800 -3.542 1.00 0.00 S ATOM 0 H CYS A 51 -6.265 -5.486 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.800 -2.733 -0.492 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -6.816 -2.607 -2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -5.194 -2.871 -2.356 1.00 0.00 H new ATOM 623 N THR A 52 -8.987 -3.460 -1.955 1.00 0.00 N ATOM 624 CA THR A 52 -10.369 -3.847 -2.195 1.00 0.00 C ATOM 625 C THR A 52 -10.879 -3.183 -3.474 1.00 0.00 C ATOM 626 O THR A 52 -10.731 -1.975 -3.654 1.00 0.00 O ATOM 627 CB THR A 52 -11.243 -3.469 -0.986 1.00 0.00 C ATOM 628 OG1 THR A 52 -11.742 -4.632 -0.351 1.00 0.00 O ATOM 629 CG2 THR A 52 -12.435 -2.592 -1.323 1.00 0.00 C ATOM 0 H THR A 52 -8.720 -2.578 -2.393 1.00 0.00 H new ATOM 0 HA THR A 52 -10.424 -4.928 -2.325 1.00 0.00 H new ATOM 0 HB THR A 52 -10.580 -2.900 -0.335 1.00 0.00 H new ATOM 0 HG1 THR A 52 -12.294 -4.374 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.995 -2.374 -0.414 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.087 -1.659 -1.767 1.00 0.00 H new ATOM 0 HG23 THR A 52 -13.080 -3.112 -2.031 1.00 0.00 H new ATOM 637 N ASN A 53 -11.467 -3.977 -4.360 1.00 0.00 N ATOM 638 CA ASN A 53 -11.983 -3.458 -5.623 1.00 0.00 C ATOM 639 C ASN A 53 -10.851 -2.908 -6.489 1.00 0.00 C ATOM 640 O ASN A 53 -11.065 -2.020 -7.314 1.00 0.00 O ATOM 641 CB ASN A 53 -13.024 -2.364 -5.369 1.00 0.00 C ATOM 642 CG ASN A 53 -14.034 -2.759 -4.308 1.00 0.00 C ATOM 643 OD1 ASN A 53 -14.433 -3.920 -4.214 1.00 0.00 O ATOM 644 ND2 ASN A 53 -14.453 -1.790 -3.502 1.00 0.00 N ATOM 0 H ASN A 53 -11.599 -4.980 -4.229 1.00 0.00 H new ATOM 0 HA ASN A 53 -12.458 -4.282 -6.155 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.517 -1.449 -5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -13.547 -2.141 -6.299 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -15.132 -1.994 -2.769 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -14.095 -0.842 -3.616 1.00 0.00 H new ATOM 651 N SER A 54 -9.649 -3.444 -6.296 1.00 0.00 N ATOM 652 CA SER A 54 -8.481 -3.010 -7.060 1.00 0.00 C ATOM 653 C SER A 54 -8.264 -3.916 -8.270 1.00 0.00 C ATOM 654 O SER A 54 -9.048 -4.835 -8.512 1.00 0.00 O ATOM 655 CB SER A 54 -7.237 -3.018 -6.167 1.00 0.00 C ATOM 656 OG SER A 54 -6.756 -1.702 -5.949 1.00 0.00 O ATOM 0 H SER A 54 -9.457 -4.180 -5.617 1.00 0.00 H new ATOM 0 HA SER A 54 -8.657 -1.995 -7.415 1.00 0.00 H new ATOM 0 HB2 SER A 54 -7.475 -3.484 -5.211 1.00 0.00 H new ATOM 0 HB3 SER A 54 -6.457 -3.621 -6.631 1.00 0.00 H new ATOM 0 HG SER A 54 -5.962 -1.735 -5.375 1.00 0.00 H new ATOM 662 N LYS A 55 -7.202 -3.658 -9.028 1.00 0.00 N ATOM 663 CA LYS A 55 -6.902 -4.466 -10.208 1.00 0.00 C ATOM 664 C LYS A 55 -5.398 -4.562 -10.452 1.00 0.00 C ATOM 665 O LYS A 55 -4.965 -4.884 -11.559 1.00 0.00 O ATOM 666 CB LYS A 55 -7.583 -3.882 -11.454 1.00 0.00 C ATOM 667 CG LYS A 55 -8.753 -2.954 -11.154 1.00 0.00 C ATOM 668 CD LYS A 55 -9.141 -2.137 -12.377 1.00 0.00 C ATOM 669 CE LYS A 55 -7.984 -1.281 -12.869 1.00 0.00 C ATOM 670 NZ LYS A 55 -7.486 -1.734 -14.198 1.00 0.00 N ATOM 0 H LYS A 55 -6.540 -2.903 -8.850 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.289 -5.467 -10.020 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.841 -3.335 -12.036 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.936 -4.703 -12.078 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.609 -3.541 -10.820 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.488 -2.284 -10.336 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.464 -2.806 -13.175 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -9.990 -1.498 -12.134 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.304 -0.241 -12.936 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -7.171 -1.318 -12.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.698 -1.126 -14.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -7.157 -2.718 -14.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -8.255 -1.675 -14.896 1.00 0.00 H new ATOM 684 N ASP A 56 -4.604 -4.286 -9.422 1.00 0.00 N ATOM 685 CA ASP A 56 -3.152 -4.350 -9.548 1.00 0.00 C ATOM 686 C ASP A 56 -2.497 -4.754 -8.231 1.00 0.00 C ATOM 687 O ASP A 56 -1.357 -4.382 -7.957 1.00 0.00 O ATOM 688 CB ASP A 56 -2.601 -3.005 -10.023 1.00 0.00 C ATOM 689 CG ASP A 56 -2.288 -3.000 -11.507 1.00 0.00 C ATOM 690 OD1 ASP A 56 -2.811 -3.875 -12.228 1.00 0.00 O ATOM 691 OD2 ASP A 56 -1.520 -2.120 -11.947 1.00 0.00 O ATOM 0 H ASP A 56 -4.939 -4.018 -8.497 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.914 -5.113 -10.289 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -3.326 -2.221 -9.805 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.697 -2.768 -9.463 1.00 0.00 H new ATOM 696 N CYS A 57 -3.223 -5.514 -7.418 1.00 0.00 N ATOM 697 CA CYS A 57 -2.708 -5.960 -6.130 1.00 0.00 C ATOM 698 C CYS A 57 -1.861 -7.220 -6.283 1.00 0.00 C ATOM 699 O CYS A 57 -2.317 -8.327 -6.000 1.00 0.00 O ATOM 700 CB CYS A 57 -3.862 -6.210 -5.158 1.00 0.00 C ATOM 701 SG CYS A 57 -4.012 -4.945 -3.855 1.00 0.00 S ATOM 0 H CYS A 57 -4.169 -5.833 -7.628 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.071 -5.172 -5.728 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -4.795 -6.252 -5.720 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.727 -7.185 -4.691 1.00 0.00 H new ATOM 706 N PHE A 58 -0.623 -7.038 -6.731 1.00 0.00 N ATOM 707 CA PHE A 58 0.296 -8.155 -6.922 1.00 0.00 C ATOM 708 C PHE A 58 0.911 -8.592 -5.595 1.00 0.00 C ATOM 709 O PHE A 58 0.967 -9.782 -5.288 1.00 0.00 O ATOM 710 CB PHE A 58 1.411 -7.772 -7.897 1.00 0.00 C ATOM 711 CG PHE A 58 0.939 -7.115 -9.133 1.00 0.00 C ATOM 712 CD1 PHE A 58 0.711 -5.755 -9.155 1.00 0.00 C ATOM 713 CD2 PHE A 58 0.751 -7.854 -10.282 1.00 0.00 C ATOM 714 CE1 PHE A 58 0.297 -5.140 -10.307 1.00 0.00 C ATOM 715 CE2 PHE A 58 0.342 -7.245 -11.439 1.00 0.00 C ATOM 716 CZ PHE A 58 0.117 -5.888 -11.446 1.00 0.00 C ATOM 0 H PHE A 58 -0.232 -6.126 -6.969 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.276 -8.986 -7.335 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.109 -7.106 -7.389 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.966 -8.670 -8.166 1.00 0.00 H new ATOM 0 HD1 PHE A 58 0.860 -5.171 -8.259 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.927 -8.919 -10.270 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.113 -4.076 -10.320 1.00 0.00 H new ATOM 0 HE2 PHE A 58 0.197 -7.826 -12.338 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.205 -5.405 -12.357 1.00 0.00 H new ATOM 726 N GLU A 59 1.380 -7.621 -4.816 1.00 0.00 N ATOM 727 CA GLU A 59 2.000 -7.908 -3.527 1.00 0.00 C ATOM 728 C GLU A 59 1.053 -7.590 -2.374 1.00 0.00 C ATOM 729 O GLU A 59 1.461 -7.020 -1.362 1.00 0.00 O ATOM 730 CB GLU A 59 3.295 -7.107 -3.373 1.00 0.00 C ATOM 731 CG GLU A 59 4.139 -7.541 -2.187 1.00 0.00 C ATOM 732 CD GLU A 59 5.357 -8.342 -2.601 1.00 0.00 C ATOM 733 OE1 GLU A 59 5.875 -8.103 -3.712 1.00 0.00 O ATOM 734 OE2 GLU A 59 5.794 -9.208 -1.814 1.00 0.00 O ATOM 0 H GLU A 59 1.342 -6.630 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 59 2.229 -8.973 -3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.885 -7.206 -4.284 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.049 -6.051 -3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.460 -6.659 -1.632 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.528 -8.139 -1.510 1.00 0.00 H new ATOM 741 N ALA A 60 -0.211 -7.965 -2.529 1.00 0.00 N ATOM 742 CA ALA A 60 -1.209 -7.720 -1.495 1.00 0.00 C ATOM 743 C ALA A 60 -1.571 -9.009 -0.770 1.00 0.00 C ATOM 744 O ALA A 60 -1.405 -10.105 -1.306 1.00 0.00 O ATOM 745 CB ALA A 60 -2.451 -7.080 -2.095 1.00 0.00 C ATOM 0 H ALA A 60 -0.569 -8.439 -3.359 1.00 0.00 H new ATOM 0 HA ALA A 60 -0.780 -7.031 -0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.186 -6.904 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.183 -6.131 -2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.876 -7.745 -2.847 1.00 0.00 H new ATOM 751 N ASN A 61 -2.060 -8.869 0.456 1.00 0.00 N ATOM 752 CA ASN A 61 -2.440 -10.022 1.263 1.00 0.00 C ATOM 753 C ASN A 61 -3.950 -10.253 1.234 1.00 0.00 C ATOM 754 O ASN A 61 -4.411 -11.386 1.358 1.00 0.00 O ATOM 755 CB ASN A 61 -1.969 -9.834 2.706 1.00 0.00 C ATOM 756 CG ASN A 61 -0.500 -10.167 2.882 1.00 0.00 C ATOM 757 OD1 ASN A 61 0.354 -9.667 2.149 1.00 0.00 O ATOM 758 ND2 ASN A 61 -0.199 -11.017 3.857 1.00 0.00 N ATOM 0 H ASN A 61 -2.203 -7.968 0.913 1.00 0.00 H new ATOM 0 HA ASN A 61 -1.957 -10.901 0.836 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.144 -8.802 3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.564 -10.467 3.365 1.00 0.00 H new ATOM 0 HD21 ASN A 61 0.773 -11.280 4.023 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -0.939 -11.407 4.440 1.00 0.00 H new ATOM 765 N THR A 62 -4.717 -9.177 1.077 1.00 0.00 N ATOM 766 CA THR A 62 -6.174 -9.284 1.042 1.00 0.00 C ATOM 767 C THR A 62 -6.767 -8.412 -0.061 1.00 0.00 C ATOM 768 O THR A 62 -6.477 -7.218 -0.143 1.00 0.00 O ATOM 769 CB THR A 62 -6.766 -8.885 2.395 1.00 0.00 C ATOM 770 OG1 THR A 62 -5.813 -9.055 3.428 1.00 0.00 O ATOM 771 CG2 THR A 62 -7.997 -9.680 2.769 1.00 0.00 C ATOM 0 H THR A 62 -4.358 -8.228 0.973 1.00 0.00 H new ATOM 0 HA THR A 62 -6.428 -10.322 0.829 1.00 0.00 H new ATOM 0 HB THR A 62 -7.050 -7.838 2.288 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.264 -8.246 3.503 1.00 0.00 H new ATOM 0 HG21 THR A 62 -8.365 -9.346 3.739 1.00 0.00 H new ATOM 0 HG22 THR A 62 -8.770 -9.529 2.016 1.00 0.00 H new ATOM 0 HG23 THR A 62 -7.744 -10.739 2.822 1.00 0.00 H new ATOM 779 N CYS A 63 -7.602 -9.015 -0.906 1.00 0.00 N ATOM 780 CA CYS A 63 -8.237 -8.285 -1.999 1.00 0.00 C ATOM 781 C CYS A 63 -9.579 -8.911 -2.366 1.00 0.00 C ATOM 782 O CYS A 63 -9.633 -9.909 -3.085 1.00 0.00 O ATOM 783 CB CYS A 63 -7.322 -8.262 -3.222 1.00 0.00 C ATOM 784 SG CYS A 63 -6.662 -9.897 -3.682 1.00 0.00 S ATOM 0 H CYS A 63 -7.853 -10.002 -0.854 1.00 0.00 H new ATOM 0 HA CYS A 63 -8.413 -7.262 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -7.873 -7.853 -4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -6.489 -7.586 -3.028 1.00 0.00 H new ATOM 789 N THR A 64 -10.661 -8.318 -1.871 1.00 0.00 N ATOM 790 CA THR A 64 -12.002 -8.817 -2.149 1.00 0.00 C ATOM 791 C THR A 64 -12.620 -8.083 -3.335 1.00 0.00 C ATOM 792 O THR A 64 -12.614 -6.852 -3.387 1.00 0.00 O ATOM 793 CB THR A 64 -12.894 -8.659 -0.916 1.00 0.00 C ATOM 794 OG1 THR A 64 -12.436 -7.598 -0.097 1.00 0.00 O ATOM 795 CG2 THR A 64 -12.956 -9.904 -0.059 1.00 0.00 C ATOM 0 H THR A 64 -10.634 -7.491 -1.275 1.00 0.00 H new ATOM 0 HA THR A 64 -11.924 -9.875 -2.399 1.00 0.00 H new ATOM 0 HB THR A 64 -13.891 -8.455 -1.306 1.00 0.00 H new ATOM 0 HG1 THR A 64 -12.367 -6.779 -0.631 1.00 0.00 H new ATOM 0 HG21 THR A 64 -13.605 -9.724 0.798 1.00 0.00 H new ATOM 0 HG22 THR A 64 -13.353 -10.731 -0.647 1.00 0.00 H new ATOM 0 HG23 THR A 64 -11.955 -10.155 0.291 1.00 0.00 H new ATOM 803 N ASP A 65 -13.147 -8.844 -4.289 1.00 0.00 N ATOM 804 CA ASP A 65 -13.763 -8.264 -5.476 1.00 0.00 C ATOM 805 C ASP A 65 -12.750 -7.435 -6.257 1.00 0.00 C ATOM 806 O ASP A 65 -13.053 -6.333 -6.715 1.00 0.00 O ATOM 807 CB ASP A 65 -14.959 -7.394 -5.081 1.00 0.00 C ATOM 808 CG ASP A 65 -15.831 -7.036 -6.270 1.00 0.00 C ATOM 809 OD1 ASP A 65 -15.333 -7.110 -7.413 1.00 0.00 O ATOM 810 OD2 ASP A 65 -17.009 -6.683 -6.058 1.00 0.00 O ATOM 0 H ASP A 65 -13.160 -9.864 -4.263 1.00 0.00 H new ATOM 0 HA ASP A 65 -14.111 -9.077 -6.113 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -15.559 -7.921 -4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -14.600 -6.480 -4.609 1.00 0.00 H new ATOM 815 N SER A 66 -11.543 -7.973 -6.401 1.00 0.00 N ATOM 816 CA SER A 66 -10.481 -7.283 -7.122 1.00 0.00 C ATOM 817 C SER A 66 -9.810 -8.212 -8.126 1.00 0.00 C ATOM 818 O SER A 66 -9.843 -9.433 -7.976 1.00 0.00 O ATOM 819 CB SER A 66 -9.442 -6.743 -6.138 1.00 0.00 C ATOM 820 OG SER A 66 -10.030 -6.463 -4.879 1.00 0.00 O ATOM 0 H SER A 66 -11.277 -8.884 -6.028 1.00 0.00 H new ATOM 0 HA SER A 66 -10.926 -6.451 -7.668 1.00 0.00 H new ATOM 0 HB2 SER A 66 -8.640 -7.471 -6.015 1.00 0.00 H new ATOM 0 HB3 SER A 66 -8.990 -5.837 -6.542 1.00 0.00 H new ATOM 0 HG SER A 66 -9.345 -6.121 -4.267 1.00 0.00 H new ATOM 826 N THR A 67 -9.205 -7.625 -9.152 1.00 0.00 N ATOM 827 CA THR A 67 -8.530 -8.388 -10.186 1.00 0.00 C ATOM 828 C THR A 67 -7.026 -8.409 -9.953 1.00 0.00 C ATOM 829 O THR A 67 -6.470 -7.507 -9.326 1.00 0.00 O ATOM 830 CB THR A 67 -8.848 -7.805 -11.568 1.00 0.00 C ATOM 831 OG1 THR A 67 -7.666 -7.471 -12.276 1.00 0.00 O ATOM 832 CG2 THR A 67 -9.716 -6.571 -11.520 1.00 0.00 C ATOM 0 H THR A 67 -9.170 -6.615 -9.287 1.00 0.00 H new ATOM 0 HA THR A 67 -8.893 -9.415 -10.145 1.00 0.00 H new ATOM 0 HB THR A 67 -9.396 -8.597 -12.078 1.00 0.00 H new ATOM 0 HG1 THR A 67 -7.903 -7.104 -13.153 1.00 0.00 H new ATOM 0 HG21 THR A 67 -9.899 -6.215 -12.534 1.00 0.00 H new ATOM 0 HG22 THR A 67 -10.666 -6.813 -11.043 1.00 0.00 H new ATOM 0 HG23 THR A 67 -9.211 -5.793 -10.948 1.00 0.00 H new ATOM 840 N ASN A 68 -6.371 -9.442 -10.467 1.00 0.00 N ATOM 841 CA ASN A 68 -4.926 -9.577 -10.321 1.00 0.00 C ATOM 842 C ASN A 68 -4.520 -9.625 -8.846 1.00 0.00 C ATOM 843 O ASN A 68 -4.271 -8.592 -8.226 1.00 0.00 O ATOM 844 CB ASN A 68 -4.216 -8.415 -11.029 1.00 0.00 C ATOM 845 CG ASN A 68 -2.750 -8.302 -10.654 1.00 0.00 C ATOM 846 OD1 ASN A 68 -2.454 -7.448 -9.682 1.00 0.00 O flip ATOM 847 ND2 ASN A 68 -1.894 -8.974 -11.232 1.00 0.00 N flip ATOM 0 H ASN A 68 -6.816 -10.198 -10.988 1.00 0.00 H new ATOM 0 HA ASN A 68 -4.624 -10.517 -10.783 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.301 -8.547 -12.108 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.722 -7.482 -10.782 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -2.167 -9.619 -11.974 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -0.913 -8.886 -10.968 1.00 0.00 H new ATOM 854 N CYS A 69 -4.445 -10.835 -8.301 1.00 0.00 N ATOM 855 CA CYS A 69 -4.057 -11.034 -6.911 1.00 0.00 C ATOM 856 C CYS A 69 -3.131 -12.241 -6.795 1.00 0.00 C ATOM 857 O CYS A 69 -3.588 -13.371 -6.618 1.00 0.00 O ATOM 858 CB CYS A 69 -5.292 -11.233 -6.032 1.00 0.00 C ATOM 859 SG CYS A 69 -6.185 -9.693 -5.645 1.00 0.00 S ATOM 0 H CYS A 69 -4.650 -11.697 -8.806 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.528 -10.145 -6.568 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.974 -11.920 -6.533 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.988 -11.708 -5.099 1.00 0.00 H new ATOM 864 N TYR A 70 -1.832 -11.993 -6.914 1.00 0.00 N ATOM 865 CA TYR A 70 -0.839 -13.055 -6.843 1.00 0.00 C ATOM 866 C TYR A 70 -0.568 -13.471 -5.403 1.00 0.00 C ATOM 867 O TYR A 70 0.296 -12.909 -4.729 1.00 0.00 O ATOM 868 CB TYR A 70 0.460 -12.607 -7.516 1.00 0.00 C ATOM 869 CG TYR A 70 0.344 -12.464 -9.019 1.00 0.00 C ATOM 870 CD1 TYR A 70 -0.343 -13.406 -9.776 1.00 0.00 C ATOM 871 CD2 TYR A 70 0.922 -11.388 -9.681 1.00 0.00 C ATOM 872 CE1 TYR A 70 -0.451 -13.279 -11.148 1.00 0.00 C ATOM 873 CE2 TYR A 70 0.819 -11.254 -11.053 1.00 0.00 C ATOM 874 CZ TYR A 70 0.131 -12.202 -11.780 1.00 0.00 C ATOM 875 OH TYR A 70 0.026 -12.071 -13.147 1.00 0.00 O ATOM 0 H TYR A 70 -1.442 -11.062 -7.061 1.00 0.00 H new ATOM 0 HA TYR A 70 -1.238 -13.921 -7.371 1.00 0.00 H new ATOM 0 HB2 TYR A 70 0.769 -11.652 -7.091 1.00 0.00 H new ATOM 0 HB3 TYR A 70 1.246 -13.327 -7.287 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -0.800 -14.252 -9.284 1.00 0.00 H new ATOM 0 HD2 TYR A 70 1.461 -10.643 -9.114 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -0.989 -14.020 -11.721 1.00 0.00 H new ATOM 0 HE2 TYR A 70 1.275 -10.412 -11.552 1.00 0.00 H new ATOM 0 HH TYR A 70 0.490 -11.257 -13.434 1.00 0.00 H new ATOM 885 N LYS A 71 -1.312 -14.472 -4.943 1.00 0.00 N ATOM 886 CA LYS A 71 -1.166 -14.995 -3.585 1.00 0.00 C ATOM 887 C LYS A 71 -1.824 -14.078 -2.559 1.00 0.00 C ATOM 888 O LYS A 71 -1.152 -13.291 -1.892 1.00 0.00 O ATOM 889 CB LYS A 71 0.314 -15.195 -3.239 1.00 0.00 C ATOM 890 CG LYS A 71 0.580 -16.418 -2.376 1.00 0.00 C ATOM 891 CD LYS A 71 0.142 -17.703 -3.065 1.00 0.00 C ATOM 892 CE LYS A 71 0.790 -17.857 -4.433 1.00 0.00 C ATOM 893 NZ LYS A 71 0.401 -19.134 -5.091 1.00 0.00 N ATOM 0 H LYS A 71 -2.029 -14.942 -5.495 1.00 0.00 H new ATOM 0 HA LYS A 71 -1.672 -15.960 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 71 0.885 -15.282 -4.163 1.00 0.00 H new ATOM 0 HB3 LYS A 71 0.680 -14.309 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 71 1.643 -16.475 -2.144 1.00 0.00 H new ATOM 0 HG3 LYS A 71 0.052 -16.316 -1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 71 0.402 -18.558 -2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 71 -0.943 -17.706 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.502 -17.019 -5.068 1.00 0.00 H new ATOM 0 HE3 LYS A 71 1.874 -17.819 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 0.863 -19.201 -6.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 0.699 -19.935 -4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 -0.631 -19.160 -5.215 1.00 0.00 H new ATOM 907 N ALA A 72 -3.143 -14.191 -2.434 1.00 0.00 N ATOM 908 CA ALA A 72 -3.897 -13.382 -1.485 1.00 0.00 C ATOM 909 C ALA A 72 -4.760 -14.261 -0.585 1.00 0.00 C ATOM 910 O ALA A 72 -5.022 -15.421 -0.901 1.00 0.00 O ATOM 911 CB ALA A 72 -4.758 -12.366 -2.219 1.00 0.00 C ATOM 0 H ALA A 72 -3.712 -14.837 -2.980 1.00 0.00 H new ATOM 0 HA ALA A 72 -3.186 -12.846 -0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -5.314 -11.770 -1.495 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -4.121 -11.712 -2.814 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -5.457 -12.887 -2.874 1.00 0.00 H new ATOM 917 N THR A 73 -5.198 -13.703 0.539 1.00 0.00 N ATOM 918 CA THR A 73 -6.030 -14.439 1.486 1.00 0.00 C ATOM 919 C THR A 73 -7.506 -14.329 1.117 1.00 0.00 C ATOM 920 O THR A 73 -8.287 -15.248 1.365 1.00 0.00 O ATOM 921 CB THR A 73 -5.808 -13.915 2.906 1.00 0.00 C ATOM 922 OG1 THR A 73 -6.528 -14.693 3.846 1.00 0.00 O ATOM 923 CG2 THR A 73 -6.230 -12.473 3.087 1.00 0.00 C ATOM 0 H THR A 73 -4.991 -12.744 0.817 1.00 0.00 H new ATOM 0 HA THR A 73 -5.741 -15.489 1.443 1.00 0.00 H new ATOM 0 HB THR A 73 -4.733 -13.986 3.073 1.00 0.00 H new ATOM 0 HG1 THR A 73 -6.372 -14.343 4.748 1.00 0.00 H new ATOM 0 HG21 THR A 73 -6.045 -12.166 4.116 1.00 0.00 H new ATOM 0 HG22 THR A 73 -5.657 -11.839 2.411 1.00 0.00 H new ATOM 0 HG23 THR A 73 -7.292 -12.374 2.864 1.00 0.00 H new ATOM 931 N ALA A 74 -7.882 -13.199 0.529 1.00 0.00 N ATOM 932 CA ALA A 74 -9.265 -12.971 0.130 1.00 0.00 C ATOM 933 C ALA A 74 -9.439 -13.137 -1.376 1.00 0.00 C ATOM 934 O ALA A 74 -9.719 -12.174 -2.089 1.00 0.00 O ATOM 935 CB ALA A 74 -9.717 -11.586 0.568 1.00 0.00 C ATOM 0 H ALA A 74 -7.249 -12.427 0.318 1.00 0.00 H new ATOM 0 HA ALA A 74 -9.888 -13.718 0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -10.752 -11.428 0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -9.641 -11.504 1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -9.083 -10.832 0.102 1.00 0.00 H new ATOM 941 N CYS A 75 -9.275 -14.366 -1.855 1.00 0.00 N ATOM 942 CA CYS A 75 -9.418 -14.656 -3.276 1.00 0.00 C ATOM 943 C CYS A 75 -10.858 -15.047 -3.603 1.00 0.00 C ATOM 944 O CYS A 75 -11.166 -16.226 -3.775 1.00 0.00 O ATOM 945 CB CYS A 75 -8.473 -15.790 -3.688 1.00 0.00 C ATOM 946 SG CYS A 75 -6.716 -15.495 -3.296 1.00 0.00 S ATOM 0 H CYS A 75 -9.043 -15.176 -1.280 1.00 0.00 H new ATOM 0 HA CYS A 75 -9.160 -13.755 -3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.792 -16.708 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.570 -15.954 -4.761 1.00 0.00 H new ATOM 951 N THR A 76 -11.739 -14.054 -3.680 1.00 0.00 N ATOM 952 CA THR A 76 -13.146 -14.305 -3.980 1.00 0.00 C ATOM 953 C THR A 76 -13.498 -13.848 -5.391 1.00 0.00 C ATOM 954 O THR A 76 -13.668 -12.655 -5.645 1.00 0.00 O ATOM 955 CB THR A 76 -14.039 -13.593 -2.962 1.00 0.00 C ATOM 956 OG1 THR A 76 -15.387 -13.587 -3.396 1.00 0.00 O ATOM 957 CG2 THR A 76 -13.633 -12.157 -2.711 1.00 0.00 C ATOM 0 H THR A 76 -11.505 -13.071 -3.539 1.00 0.00 H new ATOM 0 HA THR A 76 -13.317 -15.380 -3.917 1.00 0.00 H new ATOM 0 HB THR A 76 -13.924 -14.154 -2.035 1.00 0.00 H new ATOM 0 HG1 THR A 76 -15.943 -13.129 -2.731 1.00 0.00 H new ATOM 0 HG21 THR A 76 -14.307 -11.711 -1.980 1.00 0.00 H new ATOM 0 HG22 THR A 76 -12.613 -12.129 -2.329 1.00 0.00 H new ATOM 0 HG23 THR A 76 -13.687 -11.595 -3.644 1.00 0.00 H new ATOM 965 N ASN A 77 -13.612 -14.805 -6.309 1.00 0.00 N ATOM 966 CA ASN A 77 -13.947 -14.503 -7.698 1.00 0.00 C ATOM 967 C ASN A 77 -12.998 -13.456 -8.274 1.00 0.00 C ATOM 968 O ASN A 77 -13.397 -12.620 -9.086 1.00 0.00 O ATOM 969 CB ASN A 77 -15.392 -14.009 -7.797 1.00 0.00 C ATOM 970 CG ASN A 77 -16.390 -15.150 -7.840 1.00 0.00 C ATOM 971 OD1 ASN A 77 -16.961 -15.529 -6.817 1.00 0.00 O ATOM 972 ND2 ASN A 77 -16.605 -15.705 -9.027 1.00 0.00 N ATOM 0 H ASN A 77 -13.477 -15.797 -6.115 1.00 0.00 H new ATOM 0 HA ASN A 77 -13.841 -15.419 -8.279 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -15.613 -13.368 -6.944 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -15.504 -13.398 -8.693 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -17.265 -16.477 -9.117 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -16.110 -15.359 -9.849 1.00 0.00 H new ATOM 979 N SER A 78 -11.742 -13.509 -7.847 1.00 0.00 N ATOM 980 CA SER A 78 -10.729 -12.568 -8.312 1.00 0.00 C ATOM 981 C SER A 78 -10.177 -12.990 -9.673 1.00 0.00 C ATOM 982 O SER A 78 -10.334 -14.138 -10.088 1.00 0.00 O ATOM 983 CB SER A 78 -9.594 -12.483 -7.294 1.00 0.00 C ATOM 984 OG SER A 78 -8.619 -11.535 -7.688 1.00 0.00 O ATOM 0 H SER A 78 -11.399 -14.197 -7.176 1.00 0.00 H new ATOM 0 HA SER A 78 -11.193 -11.588 -8.419 1.00 0.00 H new ATOM 0 HB2 SER A 78 -9.997 -12.209 -6.319 1.00 0.00 H new ATOM 0 HB3 SER A 78 -9.128 -13.462 -7.183 1.00 0.00 H new ATOM 0 HG SER A 78 -8.906 -10.638 -7.416 1.00 0.00 H new ATOM 990 N SER A 79 -9.537 -12.051 -10.367 1.00 0.00 N ATOM 991 CA SER A 79 -8.973 -12.328 -11.685 1.00 0.00 C ATOM 992 C SER A 79 -7.630 -13.052 -11.593 1.00 0.00 C ATOM 993 O SER A 79 -7.370 -13.984 -12.354 1.00 0.00 O ATOM 994 CB SER A 79 -8.812 -11.027 -12.468 1.00 0.00 C ATOM 995 OG SER A 79 -9.421 -11.122 -13.745 1.00 0.00 O ATOM 0 H SER A 79 -9.397 -11.095 -10.040 1.00 0.00 H new ATOM 0 HA SER A 79 -9.667 -12.987 -12.207 1.00 0.00 H new ATOM 0 HB2 SER A 79 -9.258 -10.205 -11.909 1.00 0.00 H new ATOM 0 HB3 SER A 79 -7.753 -10.797 -12.583 1.00 0.00 H new ATOM 0 HG SER A 79 -9.306 -10.276 -14.226 1.00 0.00 H new ATOM 1001 N GLY A 80 -6.777 -12.616 -10.672 1.00 0.00 N ATOM 1002 CA GLY A 80 -5.472 -13.239 -10.525 1.00 0.00 C ATOM 1003 C GLY A 80 -5.406 -14.205 -9.356 1.00 0.00 C ATOM 1004 O GLY A 80 -4.540 -15.079 -9.317 1.00 0.00 O ATOM 0 H GLY A 80 -6.963 -11.847 -10.028 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.224 -13.771 -11.443 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -4.718 -12.463 -10.392 1.00 0.00 H new ATOM 1008 N CYS A 81 -6.324 -14.055 -8.405 1.00 0.00 N ATOM 1009 CA CYS A 81 -6.365 -14.928 -7.237 1.00 0.00 C ATOM 1010 C CYS A 81 -7.059 -16.243 -7.586 1.00 0.00 C ATOM 1011 O CYS A 81 -8.010 -16.258 -8.366 1.00 0.00 O ATOM 1012 CB CYS A 81 -7.102 -14.236 -6.084 1.00 0.00 C ATOM 1013 SG CYS A 81 -6.111 -14.022 -4.566 1.00 0.00 S ATOM 0 H CYS A 81 -7.049 -13.337 -8.421 1.00 0.00 H new ATOM 0 HA CYS A 81 -5.343 -15.141 -6.924 1.00 0.00 H new ATOM 0 HB2 CYS A 81 -7.440 -13.256 -6.422 1.00 0.00 H new ATOM 0 HB3 CYS A 81 -7.994 -14.814 -5.841 1.00 0.00 H new ATOM 1018 N PRO A 82 -6.589 -17.370 -7.014 1.00 0.00 N ATOM 1019 CA PRO A 82 -7.159 -18.692 -7.263 1.00 0.00 C ATOM 1020 C PRO A 82 -8.669 -18.662 -7.487 1.00 0.00 C ATOM 1021 O PRO A 82 -9.450 -18.690 -6.536 1.00 0.00 O ATOM 1022 CB PRO A 82 -6.822 -19.439 -5.977 1.00 0.00 C ATOM 1023 CG PRO A 82 -5.522 -18.853 -5.525 1.00 0.00 C ATOM 1024 CD PRO A 82 -5.453 -17.445 -6.075 1.00 0.00 C ATOM 0 HA PRO A 82 -6.763 -19.147 -8.171 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -7.600 -19.304 -5.225 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -6.733 -20.511 -6.154 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -5.461 -18.845 -4.437 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.684 -19.449 -5.887 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -5.541 -16.702 -5.282 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -4.505 -17.260 -6.580 1.00 0.00 H new