USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 28:sc= 0.796 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -74:sc= 0.407 USER MOD Single : A 12 ASN : amide:sc= 0.233 K(o=0.23,f=-0.76) USER MOD Single : A 14 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.18) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.075 USER MOD Single : A 28 THR OG1 : rot 86:sc= 0.0805 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -84:sc= 1.28 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.184 K(o=-0.18,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -3.830 -4.875 2.767 1.00 0.00 N ATOM 17 CA THR A 2 -2.978 -3.919 2.002 1.00 0.00 C ATOM 18 C THR A 2 -1.717 -4.625 1.496 1.00 0.00 C ATOM 19 O THR A 2 -1.046 -5.320 2.233 1.00 0.00 O ATOM 20 CB THR A 2 -2.611 -2.826 3.005 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.722 -2.568 3.850 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.230 -1.551 2.253 1.00 0.00 C ATOM 0 HA THR A 2 -3.491 -3.516 1.129 1.00 0.00 H new ATOM 0 HB THR A 2 -1.766 -3.155 3.609 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.272 -3.376 3.923 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.968 -0.771 2.968 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.376 -1.752 1.606 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.074 -1.220 1.648 1.00 0.00 H new ATOM 30 N CYS A 3 -1.387 -4.453 0.245 1.00 0.00 N ATOM 31 CA CYS A 3 -0.167 -5.121 -0.297 1.00 0.00 C ATOM 32 C CYS A 3 0.504 -4.245 -1.357 1.00 0.00 C ATOM 33 O CYS A 3 -0.122 -3.407 -1.976 1.00 0.00 O ATOM 34 CB CYS A 3 -0.671 -6.421 -0.922 1.00 0.00 C ATOM 35 SG CYS A 3 -1.077 -7.598 0.390 1.00 0.00 S ATOM 0 H CYS A 3 -1.905 -3.882 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 3 0.577 -5.299 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.550 -6.226 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.090 -6.841 -1.580 1.00 0.00 H new ATOM 40 N CYS A 4 1.775 -4.440 -1.573 1.00 0.00 N ATOM 41 CA CYS A 4 2.497 -3.631 -2.595 1.00 0.00 C ATOM 42 C CYS A 4 3.371 -4.542 -3.460 1.00 0.00 C ATOM 43 O CYS A 4 3.487 -5.722 -3.195 1.00 0.00 O ATOM 44 CB CYS A 4 3.365 -2.661 -1.794 1.00 0.00 C ATOM 45 SG CYS A 4 2.793 -0.969 -2.074 1.00 0.00 S ATOM 0 H CYS A 4 2.347 -5.128 -1.084 1.00 0.00 H new ATOM 0 HA CYS A 4 1.816 -3.107 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.314 -2.902 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.409 -2.758 -2.093 1.00 0.00 H new ATOM 50 N PRO A 5 3.962 -3.959 -4.466 1.00 0.00 N ATOM 51 CA PRO A 5 4.842 -4.726 -5.378 1.00 0.00 C ATOM 52 C PRO A 5 6.156 -5.057 -4.676 1.00 0.00 C ATOM 53 O PRO A 5 6.270 -6.042 -3.974 1.00 0.00 O ATOM 54 CB PRO A 5 5.084 -3.763 -6.537 1.00 0.00 C ATOM 55 CG PRO A 5 4.878 -2.400 -5.956 1.00 0.00 C ATOM 56 CD PRO A 5 3.871 -2.543 -4.843 1.00 0.00 C ATOM 0 HA PRO A 5 4.409 -5.673 -5.700 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.092 -3.873 -6.938 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.392 -3.951 -7.358 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.817 -1.996 -5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.517 -1.707 -6.716 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.108 -1.890 -4.003 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.867 -2.282 -5.177 1.00 0.00 H new ATOM 64 N SER A 6 7.145 -4.230 -4.854 1.00 0.00 N ATOM 65 CA SER A 6 8.456 -4.481 -4.192 1.00 0.00 C ATOM 66 C SER A 6 8.360 -4.134 -2.703 1.00 0.00 C ATOM 67 O SER A 6 7.689 -3.195 -2.319 1.00 0.00 O ATOM 68 CB SER A 6 9.440 -3.549 -4.898 1.00 0.00 C ATOM 69 OG SER A 6 10.594 -3.383 -4.085 1.00 0.00 O ATOM 0 H SER A 6 7.104 -3.389 -5.430 1.00 0.00 H new ATOM 0 HA SER A 6 8.766 -5.524 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.720 -3.963 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.972 -2.583 -5.087 1.00 0.00 H new ATOM 0 HG SER A 6 11.228 -2.787 -4.535 1.00 0.00 H new ATOM 75 N ILE A 7 9.021 -4.882 -1.862 1.00 0.00 N ATOM 76 CA ILE A 7 8.961 -4.589 -0.400 1.00 0.00 C ATOM 77 C ILE A 7 9.074 -3.082 -0.160 1.00 0.00 C ATOM 78 O ILE A 7 8.303 -2.501 0.578 1.00 0.00 O ATOM 79 CB ILE A 7 10.159 -5.322 0.202 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.960 -6.832 0.047 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.276 -4.975 1.687 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.302 -7.545 0.220 1.00 0.00 C ATOM 0 H ILE A 7 9.599 -5.681 -2.122 1.00 0.00 H new ATOM 0 HA ILE A 7 8.022 -4.912 0.049 1.00 0.00 H new ATOM 0 HB ILE A 7 11.069 -5.018 -0.315 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.246 -7.193 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.542 -7.055 -0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.131 -5.498 2.117 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.414 -3.900 1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.366 -5.280 2.205 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.160 -8.620 0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.002 -7.192 -0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.702 -7.332 1.211 1.00 0.00 H new ATOM 94 N VAL A 8 10.027 -2.443 -0.781 1.00 0.00 N ATOM 95 CA VAL A 8 10.188 -0.973 -0.590 1.00 0.00 C ATOM 96 C VAL A 8 8.847 -0.266 -0.804 1.00 0.00 C ATOM 97 O VAL A 8 8.405 0.513 0.017 1.00 0.00 O ATOM 98 CB VAL A 8 11.197 -0.542 -1.654 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.167 0.980 -1.801 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.601 -0.985 -1.233 1.00 0.00 C ATOM 0 H VAL A 8 10.701 -2.875 -1.413 1.00 0.00 H new ATOM 0 HA VAL A 8 10.526 -0.721 0.415 1.00 0.00 H new ATOM 0 HB VAL A 8 10.939 -1.004 -2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.887 1.286 -2.560 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.168 1.297 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.425 1.443 -0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.322 -0.678 -1.991 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.858 -0.523 -0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.624 -2.070 -1.128 1.00 0.00 H new ATOM 110 N ALA A 9 8.193 -0.534 -1.902 1.00 0.00 N ATOM 111 CA ALA A 9 6.880 0.119 -2.167 1.00 0.00 C ATOM 112 C ALA A 9 5.973 0.000 -0.940 1.00 0.00 C ATOM 113 O ALA A 9 5.200 0.888 -0.638 1.00 0.00 O ATOM 114 CB ALA A 9 6.287 -0.649 -3.348 1.00 0.00 C ATOM 0 H ALA A 9 8.512 -1.177 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 9 6.984 1.182 -2.383 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.315 -0.227 -3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.955 -0.571 -4.205 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.167 -1.698 -3.077 1.00 0.00 H new ATOM 120 N ARG A 10 6.062 -1.092 -0.229 1.00 0.00 N ATOM 121 CA ARG A 10 5.205 -1.266 0.978 1.00 0.00 C ATOM 122 C ARG A 10 5.585 -0.239 2.049 1.00 0.00 C ATOM 123 O ARG A 10 4.770 0.554 2.479 1.00 0.00 O ATOM 124 CB ARG A 10 5.497 -2.685 1.466 1.00 0.00 C ATOM 125 CG ARG A 10 4.491 -3.069 2.552 1.00 0.00 C ATOM 126 CD ARG A 10 5.169 -3.981 3.576 1.00 0.00 C ATOM 127 NE ARG A 10 4.317 -5.200 3.628 1.00 0.00 N ATOM 128 CZ ARG A 10 3.580 -5.436 4.677 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.738 -4.532 5.102 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.685 -6.574 5.305 1.00 0.00 N ATOM 0 H ARG A 10 6.690 -1.870 -0.432 1.00 0.00 H new ATOM 0 HA ARG A 10 4.147 -1.119 0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.436 -3.387 0.634 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.512 -2.744 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.110 -2.173 3.043 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.635 -3.577 2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.188 -4.224 3.275 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.231 -3.501 4.553 1.00 0.00 H new ATOM 0 HE ARG A 10 4.310 -5.851 2.843 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.657 -3.641 4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.162 -4.718 5.923 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.344 -7.279 4.975 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.108 -6.759 6.126 1.00 0.00 H new ATOM 144 N SER A 11 6.815 -0.247 2.483 1.00 0.00 N ATOM 145 CA SER A 11 7.248 0.728 3.525 1.00 0.00 C ATOM 146 C SER A 11 6.673 2.115 3.227 1.00 0.00 C ATOM 147 O SER A 11 6.170 2.791 4.103 1.00 0.00 O ATOM 148 CB SER A 11 8.773 0.753 3.434 1.00 0.00 C ATOM 149 OG SER A 11 9.170 1.722 2.473 1.00 0.00 O ATOM 0 H SER A 11 7.541 -0.887 2.161 1.00 0.00 H new ATOM 0 HA SER A 11 6.901 0.448 4.520 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.203 0.991 4.407 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.148 -0.231 3.152 1.00 0.00 H new ATOM 0 HG SER A 11 8.994 1.380 1.572 1.00 0.00 H new ATOM 155 N ASN A 12 6.744 2.546 1.997 1.00 0.00 N ATOM 156 CA ASN A 12 6.202 3.890 1.644 1.00 0.00 C ATOM 157 C ASN A 12 4.720 3.980 2.016 1.00 0.00 C ATOM 158 O ASN A 12 4.293 4.901 2.684 1.00 0.00 O ATOM 159 CB ASN A 12 6.383 4.003 0.130 1.00 0.00 C ATOM 160 CG ASN A 12 7.875 4.066 -0.201 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.475 5.122 -0.155 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.503 2.973 -0.538 1.00 0.00 N ATOM 0 H ASN A 12 7.154 2.026 1.221 1.00 0.00 H new ATOM 0 HA ASN A 12 6.710 4.693 2.178 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.925 3.148 -0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.879 4.895 -0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.497 3.005 -0.763 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.000 2.087 -0.577 1.00 0.00 H new ATOM 169 N PHE A 13 3.931 3.032 1.588 1.00 0.00 N ATOM 170 CA PHE A 13 2.476 3.064 1.917 1.00 0.00 C ATOM 171 C PHE A 13 2.279 3.175 3.431 1.00 0.00 C ATOM 172 O PHE A 13 1.404 3.876 3.904 1.00 0.00 O ATOM 173 CB PHE A 13 1.921 1.736 1.402 1.00 0.00 C ATOM 174 CG PHE A 13 0.448 1.650 1.724 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.030 1.502 3.052 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.499 1.720 0.695 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.335 1.424 3.351 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.863 1.641 0.994 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.282 1.493 2.322 1.00 0.00 C ATOM 0 H PHE A 13 4.231 2.236 1.025 1.00 0.00 H new ATOM 0 HA PHE A 13 1.971 3.918 1.466 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.074 1.658 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.454 0.904 1.861 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.761 1.448 3.845 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.176 1.835 -0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.658 1.311 4.375 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.593 1.694 0.200 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.335 1.432 2.552 1.00 0.00 H new ATOM 189 N ASN A 14 3.089 2.495 4.195 1.00 0.00 N ATOM 190 CA ASN A 14 2.948 2.570 5.676 1.00 0.00 C ATOM 191 C ASN A 14 3.327 3.972 6.144 1.00 0.00 C ATOM 192 O ASN A 14 2.913 4.428 7.191 1.00 0.00 O ATOM 193 CB ASN A 14 3.924 1.531 6.227 1.00 0.00 C ATOM 194 CG ASN A 14 3.434 0.129 5.865 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.285 -0.201 6.086 1.00 0.00 O ATOM 196 ND2 ASN A 14 4.260 -0.717 5.314 1.00 0.00 N ATOM 0 H ASN A 14 3.840 1.892 3.859 1.00 0.00 H new ATOM 0 HA ASN A 14 1.931 2.375 6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.920 1.697 5.815 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.006 1.631 7.309 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.942 -1.655 5.069 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.224 -0.441 5.128 1.00 0.00 H new ATOM 203 N VAL A 15 4.104 4.660 5.358 1.00 0.00 N ATOM 204 CA VAL A 15 4.513 6.042 5.725 1.00 0.00 C ATOM 205 C VAL A 15 3.429 7.024 5.262 1.00 0.00 C ATOM 206 O VAL A 15 3.005 7.894 5.995 1.00 0.00 O ATOM 207 CB VAL A 15 5.849 6.246 4.984 1.00 0.00 C ATOM 208 CG1 VAL A 15 5.760 7.406 3.986 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.952 6.541 6.003 1.00 0.00 C ATOM 0 H VAL A 15 4.476 4.322 4.471 1.00 0.00 H new ATOM 0 HA VAL A 15 4.632 6.205 6.796 1.00 0.00 H new ATOM 0 HB VAL A 15 6.077 5.335 4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.718 7.525 3.480 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.984 7.194 3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.515 8.325 4.518 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.899 6.686 5.483 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.702 7.444 6.559 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.042 5.703 6.694 1.00 0.00 H new ATOM 219 N CYS A 16 2.981 6.877 4.044 1.00 0.00 N ATOM 220 CA CYS A 16 1.925 7.787 3.514 1.00 0.00 C ATOM 221 C CYS A 16 0.657 7.682 4.365 1.00 0.00 C ATOM 222 O CYS A 16 -0.226 8.512 4.281 1.00 0.00 O ATOM 223 CB CYS A 16 1.655 7.295 2.092 1.00 0.00 C ATOM 224 SG CYS A 16 0.762 8.572 1.172 1.00 0.00 S ATOM 0 H CYS A 16 3.303 6.163 3.391 1.00 0.00 H new ATOM 0 HA CYS A 16 2.235 8.832 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.595 7.061 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.071 6.375 2.119 1.00 0.00 H new ATOM 229 N ARG A 17 0.560 6.674 5.188 1.00 0.00 N ATOM 230 CA ARG A 17 -0.654 6.530 6.045 1.00 0.00 C ATOM 231 C ARG A 17 -0.474 7.322 7.344 1.00 0.00 C ATOM 232 O ARG A 17 -1.389 7.461 8.131 1.00 0.00 O ATOM 233 CB ARG A 17 -0.757 5.032 6.339 1.00 0.00 C ATOM 234 CG ARG A 17 -1.340 4.309 5.123 1.00 0.00 C ATOM 235 CD ARG A 17 -2.860 4.196 5.273 1.00 0.00 C ATOM 236 NE ARG A 17 -3.069 3.562 6.605 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.644 4.236 7.564 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.862 4.679 7.412 1.00 0.00 N ATOM 239 NH2 ARG A 17 -3.000 4.466 8.677 1.00 0.00 N ATOM 0 H ARG A 17 1.265 5.946 5.305 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.553 6.911 5.560 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.228 4.629 6.577 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.389 4.865 7.211 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.094 4.853 4.211 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.899 3.317 5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.336 5.175 5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.292 3.591 4.476 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.763 2.603 6.767 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.366 4.499 6.543 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.310 5.205 8.162 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.048 4.119 8.797 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.449 4.993 9.426 1.00 0.00 H new ATOM 253 N LEU A 18 0.704 7.840 7.572 1.00 0.00 N ATOM 254 CA LEU A 18 0.952 8.619 8.819 1.00 0.00 C ATOM 255 C LEU A 18 0.443 10.064 8.684 1.00 0.00 C ATOM 256 O LEU A 18 -0.170 10.580 9.598 1.00 0.00 O ATOM 257 CB LEU A 18 2.472 8.594 9.008 1.00 0.00 C ATOM 258 CG LEU A 18 2.849 9.451 10.218 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.048 8.552 11.440 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.150 10.201 9.925 1.00 0.00 C ATOM 0 H LEU A 18 1.506 7.757 6.947 1.00 0.00 H new ATOM 0 HA LEU A 18 0.425 8.192 9.672 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.814 7.569 9.154 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.967 8.971 8.113 1.00 0.00 H new ATOM 0 HG LEU A 18 2.051 10.166 10.418 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.317 9.163 12.302 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.124 8.014 11.651 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.846 7.837 11.240 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.420 10.812 10.786 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.946 9.484 9.725 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.012 10.842 9.054 1.00 0.00 H new ATOM 272 N PRO A 19 0.709 10.682 7.557 1.00 0.00 N ATOM 273 CA PRO A 19 0.259 12.078 7.347 1.00 0.00 C ATOM 274 C PRO A 19 -1.256 12.117 7.115 1.00 0.00 C ATOM 275 O PRO A 19 -1.980 11.241 7.545 1.00 0.00 O ATOM 276 CB PRO A 19 1.027 12.522 6.102 1.00 0.00 C ATOM 277 CG PRO A 19 1.343 11.262 5.368 1.00 0.00 C ATOM 278 CD PRO A 19 1.433 10.159 6.392 1.00 0.00 C ATOM 0 HA PRO A 19 0.448 12.728 8.202 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.428 13.195 5.489 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.936 13.060 6.371 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.570 11.041 4.632 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.282 11.359 4.824 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.981 9.238 6.024 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.470 9.929 6.639 1.00 0.00 H new ATOM 286 N GLY A 20 -1.741 13.128 6.450 1.00 0.00 N ATOM 287 CA GLY A 20 -3.208 13.223 6.204 1.00 0.00 C ATOM 288 C GLY A 20 -3.537 12.703 4.802 1.00 0.00 C ATOM 289 O GLY A 20 -4.660 12.793 4.347 1.00 0.00 O ATOM 0 H GLY A 20 -1.186 13.893 6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.749 12.644 6.952 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.536 14.258 6.304 1.00 0.00 H new ATOM 293 N THR A 21 -2.571 12.160 4.114 1.00 0.00 N ATOM 294 CA THR A 21 -2.841 11.638 2.744 1.00 0.00 C ATOM 295 C THR A 21 -3.687 10.363 2.825 1.00 0.00 C ATOM 296 O THR A 21 -3.367 9.454 3.564 1.00 0.00 O ATOM 297 CB THR A 21 -1.463 11.333 2.156 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.508 12.235 2.699 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.510 11.489 0.636 1.00 0.00 C ATOM 0 H THR A 21 -1.610 12.055 4.439 1.00 0.00 H new ATOM 0 HA THR A 21 -3.395 12.349 2.131 1.00 0.00 H new ATOM 0 HB THR A 21 -1.179 10.311 2.405 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.376 12.040 2.324 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.527 11.271 0.217 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.242 10.796 0.222 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.794 12.511 0.384 1.00 0.00 H new ATOM 307 N PRO A 22 -4.746 10.342 2.059 1.00 0.00 N ATOM 308 CA PRO A 22 -5.653 9.167 2.045 1.00 0.00 C ATOM 309 C PRO A 22 -4.987 7.983 1.336 1.00 0.00 C ATOM 310 O PRO A 22 -4.077 8.151 0.549 1.00 0.00 O ATOM 311 CB PRO A 22 -6.866 9.662 1.263 1.00 0.00 C ATOM 312 CG PRO A 22 -6.348 10.772 0.404 1.00 0.00 C ATOM 313 CD PRO A 22 -5.192 11.397 1.143 1.00 0.00 C ATOM 0 HA PRO A 22 -5.912 8.812 3.043 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.298 8.864 0.659 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.650 10.015 1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.026 10.392 -0.565 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.128 11.509 0.214 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.396 11.696 0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.501 12.291 1.684 1.00 0.00 H new ATOM 321 N GLU A 23 -5.432 6.788 1.615 1.00 0.00 N ATOM 322 CA GLU A 23 -4.823 5.592 0.963 1.00 0.00 C ATOM 323 C GLU A 23 -4.815 5.759 -0.560 1.00 0.00 C ATOM 324 O GLU A 23 -3.917 5.302 -1.238 1.00 0.00 O ATOM 325 CB GLU A 23 -5.718 4.420 1.365 1.00 0.00 C ATOM 326 CG GLU A 23 -5.641 4.211 2.879 1.00 0.00 C ATOM 327 CD GLU A 23 -6.442 2.966 3.264 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.116 2.365 4.274 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.368 2.634 2.543 1.00 0.00 O ATOM 0 H GLU A 23 -6.191 6.587 2.266 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.788 5.442 1.271 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.748 4.617 1.067 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.403 3.514 0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.602 4.098 3.189 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.035 5.085 3.398 1.00 0.00 H new ATOM 336 N ALA A 24 -5.808 6.408 -1.103 1.00 0.00 N ATOM 337 CA ALA A 24 -5.854 6.596 -2.582 1.00 0.00 C ATOM 338 C ALA A 24 -4.590 7.315 -3.067 1.00 0.00 C ATOM 339 O ALA A 24 -3.794 6.762 -3.799 1.00 0.00 O ATOM 340 CB ALA A 24 -7.089 7.461 -2.834 1.00 0.00 C ATOM 0 H ALA A 24 -6.588 6.816 -0.588 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.904 5.647 -3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.193 7.645 -3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.976 6.945 -2.467 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.980 8.411 -2.312 1.00 0.00 H new ATOM 346 N LEU A 25 -4.404 8.542 -2.667 1.00 0.00 N ATOM 347 CA LEU A 25 -3.196 9.297 -3.107 1.00 0.00 C ATOM 348 C LEU A 25 -1.925 8.496 -2.805 1.00 0.00 C ATOM 349 O LEU A 25 -0.917 8.639 -3.470 1.00 0.00 O ATOM 350 CB LEU A 25 -3.225 10.590 -2.292 1.00 0.00 C ATOM 351 CG LEU A 25 -2.824 11.766 -3.184 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.309 13.073 -2.556 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.300 11.804 -3.323 1.00 0.00 C ATOM 0 H LEU A 25 -5.037 9.056 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.196 9.489 -4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.223 10.753 -1.884 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.543 10.514 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.277 11.645 -4.168 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.023 13.911 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.394 13.048 -2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.856 13.194 -1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.013 12.642 -3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.848 11.924 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.952 10.873 -3.771 1.00 0.00 H new ATOM 365 N CYS A 26 -1.963 7.653 -1.808 1.00 0.00 N ATOM 366 CA CYS A 26 -0.756 6.847 -1.466 1.00 0.00 C ATOM 367 C CYS A 26 -0.646 5.631 -2.392 1.00 0.00 C ATOM 368 O CYS A 26 0.350 5.435 -3.059 1.00 0.00 O ATOM 369 CB CYS A 26 -0.975 6.403 -0.019 1.00 0.00 C ATOM 370 SG CYS A 26 -1.124 7.860 1.044 1.00 0.00 S ATOM 0 H CYS A 26 -2.777 7.488 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 26 0.166 7.416 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.876 5.794 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.143 5.782 0.312 1.00 0.00 H new ATOM 375 N ALA A 27 -1.662 4.813 -2.433 1.00 0.00 N ATOM 376 CA ALA A 27 -1.615 3.608 -3.311 1.00 0.00 C ATOM 377 C ALA A 27 -1.140 3.987 -4.718 1.00 0.00 C ATOM 378 O ALA A 27 -0.645 3.159 -5.458 1.00 0.00 O ATOM 379 CB ALA A 27 -3.055 3.094 -3.353 1.00 0.00 C ATOM 0 H ALA A 27 -2.522 4.926 -1.897 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.921 2.855 -2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.106 2.205 -3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.382 2.844 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.705 3.866 -3.764 1.00 0.00 H new ATOM 385 N THR A 28 -1.290 5.227 -5.097 1.00 0.00 N ATOM 386 CA THR A 28 -0.849 5.646 -6.459 1.00 0.00 C ATOM 387 C THR A 28 0.657 5.925 -6.474 1.00 0.00 C ATOM 388 O THR A 28 1.401 5.321 -7.219 1.00 0.00 O ATOM 389 CB THR A 28 -1.630 6.928 -6.756 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.010 6.618 -6.896 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.111 7.554 -8.051 1.00 0.00 C ATOM 0 H THR A 28 -1.698 5.966 -4.525 1.00 0.00 H new ATOM 0 HA THR A 28 -1.035 4.871 -7.203 1.00 0.00 H new ATOM 0 HB THR A 28 -1.498 7.634 -5.936 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.436 6.614 -6.013 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.668 8.467 -8.262 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.053 7.791 -7.942 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.242 6.851 -8.873 1.00 0.00 H new ATOM 399 N TYR A 29 1.109 6.839 -5.659 1.00 0.00 N ATOM 400 CA TYR A 29 2.565 7.157 -5.631 1.00 0.00 C ATOM 401 C TYR A 29 3.378 5.899 -5.311 1.00 0.00 C ATOM 402 O TYR A 29 4.553 5.817 -5.608 1.00 0.00 O ATOM 403 CB TYR A 29 2.718 8.194 -4.520 1.00 0.00 C ATOM 404 CG TYR A 29 3.626 9.305 -4.992 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.897 9.003 -5.495 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.197 10.636 -4.925 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.739 10.033 -5.931 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.039 11.666 -5.362 1.00 0.00 C ATOM 409 CZ TYR A 29 5.311 11.364 -5.865 1.00 0.00 C ATOM 410 OH TYR A 29 6.141 12.379 -6.296 1.00 0.00 O ATOM 0 H TYR A 29 0.534 7.379 -5.012 1.00 0.00 H new ATOM 0 HA TYR A 29 2.926 7.529 -6.590 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.743 8.598 -4.247 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.131 7.727 -3.626 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.228 7.976 -5.547 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.217 10.868 -4.536 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.720 9.800 -6.319 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.708 12.693 -5.311 1.00 0.00 H new ATOM 0 HH TYR A 29 5.690 13.241 -6.182 1.00 0.00 H new ATOM 420 N THR A 30 2.761 4.918 -4.711 1.00 0.00 N ATOM 421 CA THR A 30 3.501 3.667 -4.378 1.00 0.00 C ATOM 422 C THR A 30 3.026 2.518 -5.271 1.00 0.00 C ATOM 423 O THR A 30 3.769 1.603 -5.569 1.00 0.00 O ATOM 424 CB THR A 30 3.163 3.383 -2.914 1.00 0.00 C ATOM 425 OG1 THR A 30 1.763 3.182 -2.784 1.00 0.00 O ATOM 426 CG2 THR A 30 3.596 4.568 -2.049 1.00 0.00 C ATOM 0 H THR A 30 1.778 4.928 -4.437 1.00 0.00 H new ATOM 0 HA THR A 30 4.575 3.769 -4.536 1.00 0.00 H new ATOM 0 HB THR A 30 3.690 2.487 -2.585 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.314 4.049 -2.700 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.355 4.364 -1.006 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.671 4.719 -2.150 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.072 5.467 -2.374 1.00 0.00 H new ATOM 434 N GLY A 31 1.794 2.557 -5.701 1.00 0.00 N ATOM 435 CA GLY A 31 1.274 1.465 -6.575 1.00 0.00 C ATOM 436 C GLY A 31 0.756 0.317 -5.707 1.00 0.00 C ATOM 437 O GLY A 31 0.634 -0.807 -6.155 1.00 0.00 O ATOM 0 H GLY A 31 1.125 3.297 -5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.474 1.844 -7.210 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.063 1.107 -7.236 1.00 0.00 H new ATOM 441 N CYS A 32 0.454 0.587 -4.467 1.00 0.00 N ATOM 442 CA CYS A 32 -0.053 -0.491 -3.568 1.00 0.00 C ATOM 443 C CYS A 32 -1.483 -0.879 -3.954 1.00 0.00 C ATOM 444 O CYS A 32 -2.104 -0.255 -4.791 1.00 0.00 O ATOM 445 CB CYS A 32 -0.028 0.119 -2.167 1.00 0.00 C ATOM 446 SG CYS A 32 1.032 -0.878 -1.090 1.00 0.00 S ATOM 0 H CYS A 32 0.536 1.508 -4.036 1.00 0.00 H new ATOM 0 HA CYS A 32 0.550 -1.397 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.342 1.143 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.038 0.163 -1.760 1.00 0.00 H new ATOM 451 N ILE A 33 -2.009 -1.904 -3.343 1.00 0.00 N ATOM 452 CA ILE A 33 -3.400 -2.336 -3.661 1.00 0.00 C ATOM 453 C ILE A 33 -4.194 -2.519 -2.366 1.00 0.00 C ATOM 454 O ILE A 33 -3.638 -2.793 -1.321 1.00 0.00 O ATOM 455 CB ILE A 33 -3.243 -3.669 -4.393 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.544 -4.676 -3.474 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.400 -3.461 -5.652 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.101 -6.077 -3.734 1.00 0.00 C ATOM 0 H ILE A 33 -1.534 -2.463 -2.635 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.938 -1.606 -4.266 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.226 -4.050 -4.670 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.469 -4.662 -3.652 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.698 -4.400 -2.431 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.287 -4.411 -6.175 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.894 -2.743 -6.306 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.417 -3.081 -5.373 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.604 -6.793 -3.080 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.172 -6.086 -3.533 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.924 -6.352 -4.774 1.00 0.00 H new ATOM 470 N ILE A 34 -5.489 -2.360 -2.418 1.00 0.00 N ATOM 471 CA ILE A 34 -6.304 -2.518 -1.178 1.00 0.00 C ATOM 472 C ILE A 34 -7.512 -3.419 -1.435 1.00 0.00 C ATOM 473 O ILE A 34 -8.373 -3.112 -2.236 1.00 0.00 O ATOM 474 CB ILE A 34 -6.756 -1.103 -0.824 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.534 -0.184 -0.756 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.459 -1.114 0.535 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.987 1.274 -0.842 1.00 0.00 C ATOM 0 H ILE A 34 -6.016 -2.129 -3.260 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.737 -2.984 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.446 -0.741 -1.586 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.990 -0.353 0.173 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.849 -0.412 -1.572 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.781 -0.103 0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.328 -1.771 0.490 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.770 -1.476 1.298 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.117 1.929 -0.794 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.512 1.437 -1.783 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.656 1.497 -0.010 1.00 0.00 H new ATOM 489 N ILE A 35 -7.585 -4.529 -0.753 1.00 0.00 N ATOM 490 CA ILE A 35 -8.739 -5.453 -0.945 1.00 0.00 C ATOM 491 C ILE A 35 -9.696 -5.349 0.247 1.00 0.00 C ATOM 492 O ILE A 35 -9.319 -4.894 1.308 1.00 0.00 O ATOM 493 CB ILE A 35 -8.121 -6.848 -1.018 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.366 -7.135 0.282 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.148 -6.914 -2.197 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.324 -8.644 0.526 1.00 0.00 C ATOM 0 H ILE A 35 -6.893 -4.837 -0.069 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.316 -5.218 -1.839 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.908 -7.589 -1.156 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.353 -6.737 0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.856 -6.634 1.117 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.707 -7.909 -2.249 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.684 -6.705 -3.123 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.359 -6.174 -2.060 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.786 -8.848 1.452 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.341 -9.028 0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.815 -9.133 -0.305 1.00 0.00 H new ATOM 508 N PRO A 36 -10.911 -5.775 0.027 1.00 0.00 N ATOM 509 CA PRO A 36 -11.938 -5.729 1.095 1.00 0.00 C ATOM 510 C PRO A 36 -11.718 -6.855 2.111 1.00 0.00 C ATOM 511 O PRO A 36 -11.947 -6.691 3.292 1.00 0.00 O ATOM 512 CB PRO A 36 -13.246 -5.936 0.341 1.00 0.00 C ATOM 513 CG PRO A 36 -12.869 -6.679 -0.904 1.00 0.00 C ATOM 514 CD PRO A 36 -11.436 -6.331 -1.223 1.00 0.00 C ATOM 0 HA PRO A 36 -11.915 -4.800 1.664 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.959 -6.505 0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.718 -4.983 0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.979 -7.753 -0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.524 -6.401 -1.730 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.873 -7.211 -1.534 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.374 -5.608 -2.037 1.00 0.00 H new ATOM 553 N CYS A 40 -4.324 -11.657 1.231 1.00 0.00 N ATOM 554 CA CYS A 40 -3.686 -11.126 -0.009 1.00 0.00 C ATOM 555 C CYS A 40 -3.122 -12.272 -0.854 1.00 0.00 C ATOM 556 O CYS A 40 -2.491 -13.173 -0.337 1.00 0.00 O ATOM 557 CB CYS A 40 -2.556 -10.225 0.487 1.00 0.00 C ATOM 558 SG CYS A 40 -2.665 -8.615 -0.332 1.00 0.00 S ATOM 0 HA CYS A 40 -4.396 -10.589 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.623 -10.101 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.591 -10.686 0.279 1.00 0.00 H new ATOM 563 N PRO A 41 -3.366 -12.192 -2.133 1.00 0.00 N ATOM 564 CA PRO A 41 -2.873 -13.231 -3.069 1.00 0.00 C ATOM 565 C PRO A 41 -1.363 -13.084 -3.278 1.00 0.00 C ATOM 566 O PRO A 41 -0.820 -11.999 -3.212 1.00 0.00 O ATOM 567 CB PRO A 41 -3.630 -12.938 -4.360 1.00 0.00 C ATOM 568 CG PRO A 41 -3.983 -11.486 -4.282 1.00 0.00 C ATOM 569 CD PRO A 41 -4.119 -11.138 -2.822 1.00 0.00 C ATOM 0 HA PRO A 41 -3.034 -14.247 -2.708 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.014 -13.148 -5.235 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.523 -13.557 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.211 -10.877 -4.752 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.914 -11.287 -4.813 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.710 -10.151 -2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.163 -11.125 -2.511 1.00 0.00 H new ATOM 577 N GLY A 42 -0.680 -14.167 -3.528 1.00 0.00 N ATOM 578 CA GLY A 42 0.795 -14.086 -3.740 1.00 0.00 C ATOM 579 C GLY A 42 1.088 -13.299 -5.018 1.00 0.00 C ATOM 580 O GLY A 42 2.183 -12.813 -5.222 1.00 0.00 O ATOM 0 H GLY A 42 -1.078 -15.104 -3.595 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.269 -13.602 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.217 -15.088 -3.813 1.00 0.00 H new ATOM 584 N ASP A 43 0.120 -13.170 -5.883 1.00 0.00 N ATOM 585 CA ASP A 43 0.345 -12.416 -7.149 1.00 0.00 C ATOM 586 C ASP A 43 0.755 -10.973 -6.842 1.00 0.00 C ATOM 587 O ASP A 43 1.548 -10.379 -7.546 1.00 0.00 O ATOM 588 CB ASP A 43 -1.002 -12.448 -7.871 1.00 0.00 C ATOM 589 CG ASP A 43 -1.008 -11.402 -8.987 1.00 0.00 C ATOM 590 OD1 ASP A 43 -1.810 -10.486 -8.910 1.00 0.00 O ATOM 591 OD2 ASP A 43 -0.211 -11.537 -9.901 1.00 0.00 O ATOM 0 H ASP A 43 -0.818 -13.554 -5.768 1.00 0.00 H new ATOM 0 HA ASP A 43 1.143 -12.850 -7.752 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.180 -13.440 -8.287 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.809 -12.248 -7.166 1.00 0.00 H new ATOM 596 N TYR A 44 0.221 -10.404 -5.796 1.00 0.00 N ATOM 597 CA TYR A 44 0.581 -8.999 -5.448 1.00 0.00 C ATOM 598 C TYR A 44 0.554 -8.806 -3.930 1.00 0.00 C ATOM 599 O TYR A 44 -0.129 -7.942 -3.417 1.00 0.00 O ATOM 600 CB TYR A 44 -0.491 -8.138 -6.115 1.00 0.00 C ATOM 601 CG TYR A 44 0.171 -7.006 -6.864 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.644 -5.888 -6.167 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.308 -7.072 -8.255 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.256 -4.838 -6.861 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.920 -6.022 -8.950 1.00 0.00 C ATOM 606 CZ TYR A 44 1.395 -4.905 -8.252 1.00 0.00 C ATOM 607 OH TYR A 44 1.998 -3.869 -8.937 1.00 0.00 O ATOM 0 H TYR A 44 -0.448 -10.850 -5.168 1.00 0.00 H new ATOM 0 HA TYR A 44 1.584 -8.735 -5.784 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.086 -8.743 -6.799 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.174 -7.742 -5.364 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.537 -5.836 -5.094 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.059 -7.934 -8.793 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.621 -3.976 -6.323 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.026 -6.074 -10.024 1.00 0.00 H new ATOM 0 HH TYR A 44 2.015 -4.076 -9.895 1.00 0.00 H new ATOM 617 N ALA A 45 1.291 -9.604 -3.209 1.00 0.00 N ATOM 618 CA ALA A 45 1.308 -9.461 -1.726 1.00 0.00 C ATOM 619 C ALA A 45 2.750 -9.390 -1.219 1.00 0.00 C ATOM 620 O ALA A 45 3.346 -10.388 -0.868 1.00 0.00 O ATOM 621 CB ALA A 45 0.614 -10.719 -1.201 1.00 0.00 C ATOM 0 H ALA A 45 1.881 -10.348 -3.581 1.00 0.00 H new ATOM 0 HA ALA A 45 0.810 -8.551 -1.391 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.585 -10.691 -0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.403 -10.762 -1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.165 -11.601 -1.527 1.00 0.00 H new ATOM 627 N ASN A 46 3.315 -8.215 -1.176 1.00 0.00 N ATOM 628 CA ASN A 46 4.719 -8.080 -0.691 1.00 0.00 C ATOM 629 C ASN A 46 4.898 -6.753 0.051 1.00 0.00 C ATOM 630 O ASN A 46 5.334 -6.789 1.190 1.00 0.00 O ATOM 631 CB ASN A 46 5.579 -8.110 -1.955 1.00 0.00 C ATOM 632 CG ASN A 46 6.043 -9.543 -2.222 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.160 -10.336 -1.310 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.313 -9.911 -3.445 1.00 0.00 N ATOM 635 OXT ASN A 46 4.594 -5.726 -0.532 1.00 0.00 O ATOM 0 H ASN A 46 2.866 -7.343 -1.455 1.00 0.00 H new ATOM 0 HA ASN A 46 4.993 -8.871 0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.008 -7.737 -2.805 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.441 -7.453 -1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.622 -10.864 -3.634 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.215 -9.245 -4.211 1.00 0.00 H new