USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.89! C(o=-6.8!,f=-2.9!) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -2.4! C(o=-3.1!,f=-2.4!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot -32:sc= 0.0101 USER MOD Single : A 34 SER OG : rot -144:sc= -0.495! USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.958 F(o=-1.5,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.807 -7.830 -7.148 1.00 0.00 N ATOM 2 CA ALA A 1 -3.744 -6.675 -7.264 1.00 0.00 C ATOM 3 C ALA A 1 -4.649 -6.602 -6.032 1.00 0.00 C ATOM 4 O ALA A 1 -5.708 -7.196 -5.992 1.00 0.00 O ATOM 5 CB ALA A 1 -4.570 -6.958 -8.519 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.198 -7.869 -7.990 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.217 -7.715 -6.299 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.352 -8.713 -7.074 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.218 -5.723 -7.329 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.286 -6.150 -8.673 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.908 -7.026 -9.382 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.106 -7.899 -8.397 1.00 0.00 H new ATOM 13 N VAL A 2 -4.241 -5.878 -5.025 1.00 0.00 N ATOM 14 CA VAL A 2 -5.082 -5.772 -3.797 1.00 0.00 C ATOM 15 C VAL A 2 -5.176 -4.312 -3.341 1.00 0.00 C ATOM 16 O VAL A 2 -4.784 -3.404 -4.047 1.00 0.00 O ATOM 17 CB VAL A 2 -4.369 -6.623 -2.744 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.645 -8.103 -3.015 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.861 -6.368 -2.809 1.00 0.00 C ATOM 0 H VAL A 2 -3.365 -5.357 -4.999 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.102 -6.115 -3.969 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.738 -6.356 -1.754 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.138 -8.711 -2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.718 -8.288 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.276 -8.366 -4.006 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.357 -6.976 -2.058 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.490 -6.633 -3.799 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.662 -5.314 -2.617 1.00 0.00 H new ATOM 29 N ARG A 3 -5.694 -4.084 -2.164 1.00 0.00 N ATOM 30 CA ARG A 3 -5.829 -2.691 -1.657 1.00 0.00 C ATOM 31 C ARG A 3 -5.653 -2.670 -0.136 1.00 0.00 C ATOM 32 O ARG A 3 -6.417 -3.262 0.599 1.00 0.00 O ATOM 33 CB ARG A 3 -7.254 -2.286 -2.041 1.00 0.00 C ATOM 34 CG ARG A 3 -7.760 -1.160 -1.126 1.00 0.00 C ATOM 35 CD ARG A 3 -6.707 -0.052 -1.019 1.00 0.00 C ATOM 36 NE ARG A 3 -7.080 0.714 0.206 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.684 1.866 0.096 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.930 1.915 -0.288 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.041 2.968 0.368 1.00 0.00 N ATOM 0 H ARG A 3 -6.031 -4.808 -1.530 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.082 -2.014 -2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.277 -1.956 -3.080 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.916 -3.149 -1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.690 -0.751 -1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.982 -1.558 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.703 -0.468 -0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.714 0.587 -1.902 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.863 0.338 1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.432 1.053 -0.502 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.402 2.815 -0.374 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.066 2.929 0.667 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.513 3.868 0.282 1.00 0.00 H new ATOM 53 N ILE A 4 -4.647 -1.987 0.335 1.00 0.00 N ATOM 54 CA ILE A 4 -4.410 -1.918 1.804 1.00 0.00 C ATOM 55 C ILE A 4 -4.934 -0.584 2.352 1.00 0.00 C ATOM 56 O ILE A 4 -4.871 0.437 1.696 1.00 0.00 O ATOM 57 CB ILE A 4 -2.892 -2.028 1.951 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.480 -3.501 1.887 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.456 -1.440 3.293 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.090 -4.253 3.071 1.00 0.00 C ATOM 0 H ILE A 4 -3.977 -1.472 -0.236 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.924 -2.702 2.360 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.413 -1.476 1.143 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.816 -3.943 0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.394 -3.587 1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.374 -1.521 3.391 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.747 -0.391 3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.936 -1.988 4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.797 -5.302 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.732 -3.816 4.003 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.177 -4.178 3.029 1.00 0.00 H new ATOM 72 N GLY A 5 -5.466 -0.594 3.544 1.00 0.00 N ATOM 73 CA GLY A 5 -6.018 0.659 4.137 1.00 0.00 C ATOM 74 C GLY A 5 -4.937 1.741 4.245 1.00 0.00 C ATOM 75 O GLY A 5 -4.990 2.735 3.549 1.00 0.00 O ATOM 0 H GLY A 5 -5.543 -1.421 4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.842 1.023 3.523 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.426 0.448 5.126 1.00 0.00 H new ATOM 79 N PRO A 6 -3.994 1.524 5.129 1.00 0.00 N ATOM 80 CA PRO A 6 -2.902 2.511 5.337 1.00 0.00 C ATOM 81 C PRO A 6 -1.881 2.511 4.200 1.00 0.00 C ATOM 82 O PRO A 6 -0.782 2.998 4.357 1.00 0.00 O ATOM 83 CB PRO A 6 -2.249 2.064 6.634 1.00 0.00 C ATOM 84 CG PRO A 6 -2.568 0.606 6.754 1.00 0.00 C ATOM 85 CD PRO A 6 -3.858 0.359 6.009 1.00 0.00 C ATOM 0 HA PRO A 6 -3.288 3.530 5.369 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.172 2.230 6.610 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.639 2.623 7.484 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.763 0.002 6.336 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.670 0.321 7.801 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.817 -0.569 5.438 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.703 0.275 6.693 1.00 0.00 H new ATOM 93 N CYS A 7 -2.225 2.005 3.054 1.00 0.00 N ATOM 94 CA CYS A 7 -1.257 2.028 1.931 1.00 0.00 C ATOM 95 C CYS A 7 -1.537 3.277 1.102 1.00 0.00 C ATOM 96 O CYS A 7 -0.675 3.796 0.418 1.00 0.00 O ATOM 97 CB CYS A 7 -1.528 0.751 1.150 1.00 0.00 C ATOM 98 SG CYS A 7 -0.193 -0.427 1.473 1.00 0.00 S ATOM 0 H CYS A 7 -3.128 1.579 2.847 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.212 2.065 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.487 0.325 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.590 0.967 0.083 1.00 0.00 H new ATOM 103 N ASP A 8 -2.731 3.794 1.213 1.00 0.00 N ATOM 104 CA ASP A 8 -3.076 5.047 0.497 1.00 0.00 C ATOM 105 C ASP A 8 -2.798 6.206 1.452 1.00 0.00 C ATOM 106 O ASP A 8 -2.447 7.298 1.051 1.00 0.00 O ATOM 107 CB ASP A 8 -4.569 4.947 0.186 1.00 0.00 C ATOM 108 CG ASP A 8 -5.008 6.182 -0.602 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.212 7.215 0.016 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.134 6.076 -1.811 1.00 0.00 O ATOM 0 H ASP A 8 -3.485 3.396 1.774 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.506 5.200 -0.419 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.772 4.044 -0.389 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.140 4.871 1.111 1.00 0.00 H new ATOM 115 N GLN A 9 -2.929 5.948 2.729 1.00 0.00 N ATOM 116 CA GLN A 9 -2.650 6.998 3.745 1.00 0.00 C ATOM 117 C GLN A 9 -1.137 7.108 3.931 1.00 0.00 C ATOM 118 O GLN A 9 -0.592 8.188 4.044 1.00 0.00 O ATOM 119 CB GLN A 9 -3.323 6.510 5.028 1.00 0.00 C ATOM 120 CG GLN A 9 -3.467 7.677 6.006 1.00 0.00 C ATOM 121 CD GLN A 9 -3.238 7.181 7.435 1.00 0.00 C ATOM 122 OE1 GLN A 9 -4.131 6.637 8.052 1.00 0.00 O ATOM 123 NE2 GLN A 9 -2.068 7.348 7.991 1.00 0.00 N ATOM 0 H GLN A 9 -3.220 5.047 3.110 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.024 7.981 3.458 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.303 6.090 4.800 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.732 5.714 5.481 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.748 8.459 5.762 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.460 8.118 5.918 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.318 7.805 7.473 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -1.905 7.021 8.943 1.00 0.00 H new ATOM 132 N VAL A 10 -0.447 5.994 3.942 1.00 0.00 N ATOM 133 CA VAL A 10 1.036 6.049 4.096 1.00 0.00 C ATOM 134 C VAL A 10 1.690 6.134 2.708 1.00 0.00 C ATOM 135 O VAL A 10 2.891 6.019 2.564 1.00 0.00 O ATOM 136 CB VAL A 10 1.420 4.744 4.809 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.623 3.619 3.786 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.718 4.955 5.590 1.00 0.00 C ATOM 0 H VAL A 10 -0.843 5.059 3.852 1.00 0.00 H new ATOM 0 HA VAL A 10 1.369 6.918 4.663 1.00 0.00 H new ATOM 0 HB VAL A 10 0.617 4.465 5.491 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.895 2.700 4.305 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.699 3.462 3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.420 3.895 3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.992 4.030 6.097 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.514 5.242 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.574 5.744 6.328 1.00 0.00 H new ATOM 148 N CYS A 11 0.896 6.337 1.692 1.00 0.00 N ATOM 149 CA CYS A 11 1.441 6.434 0.307 1.00 0.00 C ATOM 150 C CYS A 11 2.344 7.669 0.153 1.00 0.00 C ATOM 151 O CYS A 11 3.369 7.598 -0.494 1.00 0.00 O ATOM 152 CB CYS A 11 0.207 6.562 -0.589 1.00 0.00 C ATOM 153 SG CYS A 11 0.574 5.890 -2.229 1.00 0.00 S ATOM 0 H CYS A 11 -0.116 6.441 1.763 1.00 0.00 H new ATOM 0 HA CYS A 11 2.055 5.570 0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.633 6.028 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.088 7.608 -0.671 1.00 0.00 H new ATOM 158 N PRO A 12 1.941 8.770 0.741 1.00 0.00 N ATOM 159 CA PRO A 12 2.747 10.008 0.637 1.00 0.00 C ATOM 160 C PRO A 12 3.967 9.934 1.561 1.00 0.00 C ATOM 161 O PRO A 12 4.730 10.874 1.673 1.00 0.00 O ATOM 162 CB PRO A 12 1.784 11.105 1.080 1.00 0.00 C ATOM 163 CG PRO A 12 0.779 10.422 1.951 1.00 0.00 C ATOM 164 CD PRO A 12 0.724 8.971 1.540 1.00 0.00 C ATOM 0 HA PRO A 12 3.141 10.180 -0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.307 11.891 1.625 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.305 11.577 0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.059 10.512 3.001 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.201 10.888 1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.706 8.313 2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.173 8.757 0.959 1.00 0.00 H new ATOM 172 N ARG A 13 4.162 8.824 2.219 1.00 0.00 N ATOM 173 CA ARG A 13 5.337 8.691 3.127 1.00 0.00 C ATOM 174 C ARG A 13 6.557 8.207 2.337 1.00 0.00 C ATOM 175 O ARG A 13 6.504 8.043 1.135 1.00 0.00 O ATOM 176 CB ARG A 13 4.921 7.651 4.168 1.00 0.00 C ATOM 177 CG ARG A 13 3.871 8.255 5.103 1.00 0.00 C ATOM 178 CD ARG A 13 4.570 8.962 6.267 1.00 0.00 C ATOM 179 NE ARG A 13 3.521 9.109 7.313 1.00 0.00 N ATOM 180 CZ ARG A 13 3.379 10.244 7.939 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.135 11.335 7.265 1.00 0.00 N ATOM 182 NH2 ARG A 13 3.482 10.291 9.239 1.00 0.00 N ATOM 0 H ARG A 13 3.559 8.003 2.167 1.00 0.00 H new ATOM 0 HA ARG A 13 5.613 9.638 3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.517 6.767 3.673 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.790 7.327 4.741 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.246 8.962 4.557 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.213 7.473 5.481 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.414 8.378 6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.962 9.932 5.962 1.00 0.00 H new ATOM 0 HE ARG A 13 2.913 8.322 7.540 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.055 11.300 6.249 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.024 12.223 7.755 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.674 9.439 9.767 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.371 11.179 9.728 1.00 0.00 H new ATOM 196 N ILE A 14 7.656 7.982 3.002 1.00 0.00 N ATOM 197 CA ILE A 14 8.881 7.515 2.288 1.00 0.00 C ATOM 198 C ILE A 14 8.585 6.263 1.457 1.00 0.00 C ATOM 199 O ILE A 14 7.447 5.897 1.243 1.00 0.00 O ATOM 200 CB ILE A 14 9.892 7.195 3.389 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.278 6.203 4.381 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.270 8.481 4.120 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.224 6.019 5.569 1.00 0.00 C ATOM 0 H ILE A 14 7.760 8.101 4.010 1.00 0.00 H new ATOM 0 HA ILE A 14 9.253 8.269 1.595 1.00 0.00 H new ATOM 0 HB ILE A 14 10.784 6.753 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.311 6.569 4.726 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.101 5.245 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.991 8.255 4.906 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.712 9.184 3.414 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.378 8.923 4.563 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.788 5.313 6.276 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.181 5.635 5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.378 6.978 6.063 1.00 0.00 H new ATOM 215 N VAL A 15 9.612 5.611 0.986 1.00 0.00 N ATOM 216 CA VAL A 15 9.417 4.384 0.159 1.00 0.00 C ATOM 217 C VAL A 15 9.166 3.144 1.031 1.00 0.00 C ATOM 218 O VAL A 15 8.325 2.331 0.700 1.00 0.00 O ATOM 219 CB VAL A 15 10.719 4.222 -0.623 1.00 0.00 C ATOM 220 CG1 VAL A 15 10.647 2.951 -1.469 1.00 0.00 C ATOM 221 CG2 VAL A 15 10.917 5.432 -1.540 1.00 0.00 C ATOM 0 H VAL A 15 10.585 5.876 1.139 1.00 0.00 H new ATOM 0 HA VAL A 15 8.546 4.481 -0.489 1.00 0.00 H new ATOM 0 HB VAL A 15 11.555 4.152 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.575 2.833 -2.028 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.503 2.088 -0.818 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.811 3.024 -2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 15 11.846 5.317 -2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.081 5.501 -2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 15 10.965 6.340 -0.939 1.00 0.00 H new ATOM 231 N PRO A 16 9.899 3.014 2.114 1.00 0.00 N ATOM 232 CA PRO A 16 9.721 1.834 2.994 1.00 0.00 C ATOM 233 C PRO A 16 8.376 1.914 3.717 1.00 0.00 C ATOM 234 O PRO A 16 7.900 0.945 4.276 1.00 0.00 O ATOM 235 CB PRO A 16 10.894 1.921 3.966 1.00 0.00 C ATOM 236 CG PRO A 16 11.278 3.365 3.980 1.00 0.00 C ATOM 237 CD PRO A 16 10.936 3.927 2.623 1.00 0.00 C ATOM 0 HA PRO A 16 9.711 0.887 2.454 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.609 1.579 4.961 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.724 1.295 3.640 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.742 3.899 4.764 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.342 3.479 4.187 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.567 4.950 2.695 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.807 3.948 1.968 1.00 0.00 H new ATOM 245 N GLU A 17 7.747 3.056 3.689 1.00 0.00 N ATOM 246 CA GLU A 17 6.421 3.192 4.348 1.00 0.00 C ATOM 247 C GLU A 17 5.334 2.680 3.401 1.00 0.00 C ATOM 248 O GLU A 17 4.199 2.480 3.786 1.00 0.00 O ATOM 249 CB GLU A 17 6.254 4.690 4.603 1.00 0.00 C ATOM 250 CG GLU A 17 6.116 4.941 6.105 1.00 0.00 C ATOM 251 CD GLU A 17 7.480 4.786 6.778 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.186 3.853 6.431 1.00 0.00 O ATOM 253 OE2 GLU A 17 7.795 5.601 7.629 1.00 0.00 O ATOM 0 H GLU A 17 8.096 3.901 3.237 1.00 0.00 H new ATOM 0 HA GLU A 17 6.347 2.620 5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.113 5.234 4.210 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.374 5.063 4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.723 5.942 6.282 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.404 4.238 6.538 1.00 0.00 H new ATOM 260 N ARG A 18 5.683 2.464 2.160 1.00 0.00 N ATOM 261 CA ARG A 18 4.687 1.962 1.173 1.00 0.00 C ATOM 262 C ARG A 18 4.895 0.465 0.932 1.00 0.00 C ATOM 263 O ARG A 18 4.005 -0.337 1.137 1.00 0.00 O ATOM 264 CB ARG A 18 4.974 2.751 -0.105 1.00 0.00 C ATOM 265 CG ARG A 18 3.961 3.887 -0.244 1.00 0.00 C ATOM 266 CD ARG A 18 4.687 5.229 -0.137 1.00 0.00 C ATOM 267 NE ARG A 18 4.767 5.734 -1.537 1.00 0.00 N ATOM 268 CZ ARG A 18 5.847 5.536 -2.241 1.00 0.00 C ATOM 269 NH1 ARG A 18 7.014 5.846 -1.749 1.00 0.00 N ATOM 270 NH2 ARG A 18 5.759 5.026 -3.440 1.00 0.00 N ATOM 0 H ARG A 18 6.620 2.615 1.788 1.00 0.00 H new ATOM 0 HA ARG A 18 3.660 2.091 1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.986 3.154 -0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.918 2.092 -0.972 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.446 3.815 -1.202 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.201 3.809 0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.142 5.923 0.503 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.680 5.108 0.297 1.00 0.00 H new ATOM 0 HE ARG A 18 3.977 6.234 -1.945 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.083 6.244 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.858 5.691 -2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.846 4.783 -3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.603 4.871 -3.991 1.00 0.00 H new ATOM 284 N HIS A 19 6.066 0.081 0.501 1.00 0.00 N ATOM 285 CA HIS A 19 6.333 -1.360 0.248 1.00 0.00 C ATOM 286 C HIS A 19 6.107 -2.170 1.527 1.00 0.00 C ATOM 287 O HIS A 19 5.621 -3.282 1.491 1.00 0.00 O ATOM 288 CB HIS A 19 7.801 -1.413 -0.170 1.00 0.00 C ATOM 289 CG HIS A 19 7.950 -0.832 -1.549 1.00 0.00 C ATOM 290 ND1 HIS A 19 7.666 0.412 -2.054 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 8.449 -1.568 -2.611 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 7.984 0.451 -3.409 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 8.451 -0.768 -3.693 1.00 0.00 N flip ATOM 0 H HIS A 19 6.850 0.706 0.313 1.00 0.00 H new ATOM 0 HA HIS A 19 5.675 -1.781 -0.512 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.413 -0.855 0.539 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.157 -2.443 -0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.777 -2.597 -2.577 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.876 1.287 -4.085 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.770 -1.057 -4.618 1.00 0.00 H new ATOM 301 N GLU A 20 6.453 -1.616 2.657 1.00 0.00 N ATOM 302 CA GLU A 20 6.256 -2.352 3.937 1.00 0.00 C ATOM 303 C GLU A 20 4.769 -2.384 4.299 1.00 0.00 C ATOM 304 O GLU A 20 4.316 -3.242 5.029 1.00 0.00 O ATOM 305 CB GLU A 20 7.043 -1.555 4.977 1.00 0.00 C ATOM 306 CG GLU A 20 7.376 -2.455 6.169 1.00 0.00 C ATOM 307 CD GLU A 20 8.884 -2.701 6.218 1.00 0.00 C ATOM 308 OE1 GLU A 20 9.618 -1.860 5.724 1.00 0.00 O ATOM 309 OE2 GLU A 20 9.281 -3.725 6.748 1.00 0.00 O ATOM 0 H GLU A 20 6.863 -0.687 2.749 1.00 0.00 H new ATOM 0 HA GLU A 20 6.593 -3.387 3.877 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.960 -1.166 4.534 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.460 -0.696 5.309 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.043 -1.987 7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.845 -3.403 6.082 1.00 0.00 H new ATOM 316 N CYS A 21 4.007 -1.454 3.792 1.00 0.00 N ATOM 317 CA CYS A 21 2.551 -1.431 4.106 1.00 0.00 C ATOM 318 C CYS A 21 1.855 -2.638 3.470 1.00 0.00 C ATOM 319 O CYS A 21 0.868 -3.134 3.977 1.00 0.00 O ATOM 320 CB CYS A 21 2.038 -0.127 3.492 1.00 0.00 C ATOM 321 SG CYS A 21 0.230 -0.155 3.429 1.00 0.00 S ATOM 0 H CYS A 21 4.330 -0.709 3.174 1.00 0.00 H new ATOM 0 HA CYS A 21 2.355 -1.482 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.378 0.723 4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.445 -0.001 2.489 1.00 0.00 H new ATOM 326 N CYS A 22 2.360 -3.115 2.365 1.00 0.00 N ATOM 327 CA CYS A 22 1.720 -4.289 1.705 1.00 0.00 C ATOM 328 C CYS A 22 2.045 -5.568 2.481 1.00 0.00 C ATOM 329 O CYS A 22 1.240 -6.473 2.567 1.00 0.00 O ATOM 330 CB CYS A 22 2.329 -4.339 0.302 1.00 0.00 C ATOM 331 SG CYS A 22 1.802 -2.886 -0.640 1.00 0.00 S ATOM 0 H CYS A 22 3.184 -2.745 1.892 1.00 0.00 H new ATOM 0 HA CYS A 22 0.634 -4.205 1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.417 -4.368 0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.016 -5.250 -0.209 1.00 0.00 H new ATOM 336 N ARG A 23 3.216 -5.647 3.049 1.00 0.00 N ATOM 337 CA ARG A 23 3.590 -6.866 3.821 1.00 0.00 C ATOM 338 C ARG A 23 3.188 -6.705 5.290 1.00 0.00 C ATOM 339 O ARG A 23 3.201 -7.649 6.056 1.00 0.00 O ATOM 340 CB ARG A 23 5.110 -6.967 3.689 1.00 0.00 C ATOM 341 CG ARG A 23 5.469 -7.414 2.271 1.00 0.00 C ATOM 342 CD ARG A 23 6.449 -6.413 1.654 1.00 0.00 C ATOM 343 NE ARG A 23 7.352 -7.237 0.805 1.00 0.00 N ATOM 344 CZ ARG A 23 8.304 -6.666 0.118 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.642 -5.432 0.373 1.00 0.00 N ATOM 346 NH2 ARG A 23 8.917 -7.329 -0.823 1.00 0.00 N ATOM 0 H ARG A 23 3.931 -4.920 3.012 1.00 0.00 H new ATOM 0 HA ARG A 23 3.088 -7.760 3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.570 -6.003 3.905 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.503 -7.678 4.416 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.914 -8.409 2.293 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.569 -7.481 1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.926 -5.662 1.062 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.007 -5.880 2.424 1.00 0.00 H new ATOM 0 HE ARG A 23 7.227 -8.248 0.760 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.162 -4.914 1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.386 -4.986 -0.164 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.653 -8.294 -1.022 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.661 -6.883 -1.360 1.00 0.00 H new ATOM 360 N ALA A 24 2.829 -5.515 5.690 1.00 0.00 N ATOM 361 CA ALA A 24 2.426 -5.295 7.110 1.00 0.00 C ATOM 362 C ALA A 24 0.967 -5.713 7.316 1.00 0.00 C ATOM 363 O ALA A 24 0.508 -5.870 8.429 1.00 0.00 O ATOM 364 CB ALA A 24 2.591 -3.793 7.341 1.00 0.00 C ATOM 0 H ALA A 24 2.797 -4.686 5.096 1.00 0.00 H new ATOM 0 HA ALA A 24 3.026 -5.882 7.805 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.313 -3.550 8.367 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.630 -3.510 7.170 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.948 -3.246 6.652 1.00 0.00 H new ATOM 370 N HIS A 25 0.237 -5.897 6.249 1.00 0.00 N ATOM 371 CA HIS A 25 -1.191 -6.306 6.385 1.00 0.00 C ATOM 372 C HIS A 25 -1.360 -7.773 5.979 1.00 0.00 C ATOM 373 O HIS A 25 -1.447 -8.651 6.813 1.00 0.00 O ATOM 374 CB HIS A 25 -1.957 -5.391 5.428 1.00 0.00 C ATOM 375 CG HIS A 25 -2.595 -4.273 6.206 1.00 0.00 C ATOM 376 ND1 HIS A 25 -3.908 -3.913 6.386 1.00 0.00 N flip ATOM 377 CD2 HIS A 25 -1.849 -3.352 6.925 1.00 0.00 C flip ATOM 378 CE1 HIS A 25 -3.978 -2.788 7.202 1.00 0.00 C flip ATOM 379 NE2 HIS A 25 -2.710 -2.491 7.498 1.00 0.00 N flip ATOM 0 H HIS A 25 0.567 -5.782 5.291 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.552 -6.217 7.410 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.280 -4.985 4.676 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.720 -5.960 4.896 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -4.710 -4.397 5.983 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.773 -3.330 7.010 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.867 -2.267 7.526 1.00 0.00 H new ATOM 387 N GLY A 26 -1.406 -8.045 4.702 1.00 0.00 N ATOM 388 CA GLY A 26 -1.568 -9.455 4.248 1.00 0.00 C ATOM 389 C GLY A 26 -1.459 -9.522 2.723 1.00 0.00 C ATOM 390 O GLY A 26 -2.037 -10.382 2.088 1.00 0.00 O ATOM 0 H GLY A 26 -1.338 -7.353 3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.804 -10.084 4.705 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.535 -9.842 4.570 1.00 0.00 H new ATOM 394 N ARG A 27 -0.721 -8.623 2.128 1.00 0.00 N ATOM 395 CA ARG A 27 -0.577 -8.638 0.646 1.00 0.00 C ATOM 396 C ARG A 27 0.773 -9.245 0.253 1.00 0.00 C ATOM 397 O ARG A 27 1.389 -9.964 1.016 1.00 0.00 O ATOM 398 CB ARG A 27 -0.643 -7.168 0.234 1.00 0.00 C ATOM 399 CG ARG A 27 -1.877 -6.511 0.856 1.00 0.00 C ATOM 400 CD ARG A 27 -3.097 -7.411 0.647 1.00 0.00 C ATOM 401 NE ARG A 27 -4.168 -6.806 1.489 1.00 0.00 N ATOM 402 CZ ARG A 27 -5.421 -6.946 1.150 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.855 -8.096 0.715 1.00 0.00 N ATOM 404 NH2 ARG A 27 -6.239 -5.934 1.246 1.00 0.00 N ATOM 0 H ARG A 27 -0.212 -7.879 2.606 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.347 -9.236 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.259 -6.649 0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.685 -7.087 -0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.714 -6.343 1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.050 -5.535 0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.390 -7.442 -0.402 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.888 -8.437 0.950 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.922 -6.283 2.329 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.215 -8.887 0.639 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.834 -8.205 0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.899 -5.034 1.586 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.218 -6.043 0.981 1.00 0.00 H new ATOM 418 N SER A 28 1.239 -8.959 -0.932 1.00 0.00 N ATOM 419 CA SER A 28 2.550 -9.517 -1.374 1.00 0.00 C ATOM 420 C SER A 28 3.568 -8.388 -1.554 1.00 0.00 C ATOM 421 O SER A 28 4.639 -8.406 -0.980 1.00 0.00 O ATOM 422 CB SER A 28 2.261 -10.196 -2.712 1.00 0.00 C ATOM 423 OG SER A 28 2.680 -11.553 -2.649 1.00 0.00 O ATOM 0 H SER A 28 0.769 -8.363 -1.614 1.00 0.00 H new ATOM 0 HA SER A 28 2.970 -10.213 -0.647 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.196 -10.142 -2.938 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.784 -9.679 -3.516 1.00 0.00 H new ATOM 0 HG SER A 28 2.495 -11.993 -3.505 1.00 0.00 H new ATOM 429 N GLY A 29 3.241 -7.404 -2.346 1.00 0.00 N ATOM 430 CA GLY A 29 4.188 -6.274 -2.562 1.00 0.00 C ATOM 431 C GLY A 29 3.401 -4.990 -2.829 1.00 0.00 C ATOM 432 O GLY A 29 2.236 -4.885 -2.501 1.00 0.00 O ATOM 0 H GLY A 29 2.359 -7.334 -2.853 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.825 -6.147 -1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.844 -6.492 -3.404 1.00 0.00 H new ATOM 436 N TYR A 30 4.028 -4.012 -3.425 1.00 0.00 N ATOM 437 CA TYR A 30 3.315 -2.735 -3.715 1.00 0.00 C ATOM 438 C TYR A 30 2.832 -2.720 -5.170 1.00 0.00 C ATOM 439 O TYR A 30 3.307 -3.471 -5.998 1.00 0.00 O ATOM 440 CB TYR A 30 4.356 -1.636 -3.468 1.00 0.00 C ATOM 441 CG TYR A 30 5.283 -1.524 -4.658 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.359 -2.410 -4.796 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.064 -0.534 -5.623 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.215 -2.305 -5.899 1.00 0.00 C ATOM 445 CE2 TYR A 30 5.921 -0.429 -6.725 1.00 0.00 C ATOM 446 CZ TYR A 30 6.996 -1.313 -6.863 1.00 0.00 C ATOM 447 OH TYR A 30 7.838 -1.210 -7.950 1.00 0.00 O ATOM 0 H TYR A 30 5.003 -4.042 -3.724 1.00 0.00 H new ATOM 0 HA TYR A 30 2.431 -2.598 -3.092 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.856 -0.683 -3.295 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.930 -1.863 -2.570 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.528 -3.174 -4.052 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.234 0.149 -5.517 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.044 -2.989 -6.006 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.752 0.335 -7.469 1.00 0.00 H new ATOM 0 HH TYR A 30 7.544 -0.471 -8.522 1.00 0.00 H new ATOM 457 N ALA A 31 1.895 -1.869 -5.489 1.00 0.00 N ATOM 458 CA ALA A 31 1.393 -1.811 -6.892 1.00 0.00 C ATOM 459 C ALA A 31 1.332 -0.370 -7.381 1.00 0.00 C ATOM 460 O ALA A 31 2.045 0.025 -8.282 1.00 0.00 O ATOM 461 CB ALA A 31 -0.021 -2.387 -6.847 1.00 0.00 C ATOM 0 H ALA A 31 1.457 -1.214 -4.842 1.00 0.00 H new ATOM 0 HA ALA A 31 2.047 -2.362 -7.567 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.451 -2.374 -7.848 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.016 -3.413 -6.481 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.638 -1.785 -6.180 1.00 0.00 H new ATOM 467 N TYR A 32 0.457 0.410 -6.814 1.00 0.00 N ATOM 468 CA TYR A 32 0.320 1.819 -7.271 1.00 0.00 C ATOM 469 C TYR A 32 -0.737 2.547 -6.436 1.00 0.00 C ATOM 470 O TYR A 32 -1.621 1.938 -5.870 1.00 0.00 O ATOM 471 CB TYR A 32 -0.140 1.701 -8.727 1.00 0.00 C ATOM 472 CG TYR A 32 -1.128 0.559 -8.857 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.449 0.724 -8.426 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.721 -0.666 -9.405 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.364 -0.329 -8.543 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.635 -1.719 -9.523 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.957 -1.550 -9.093 1.00 0.00 C ATOM 478 OH TYR A 32 -3.858 -2.589 -9.209 1.00 0.00 O ATOM 0 H TYR A 32 -0.168 0.134 -6.056 1.00 0.00 H new ATOM 0 HA TYR A 32 1.246 2.385 -7.170 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.602 2.634 -9.050 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.718 1.529 -9.377 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.763 1.666 -8.002 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.299 -0.797 -9.736 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.383 -0.199 -8.209 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.321 -2.662 -9.946 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.504 -2.546 -8.473 1.00 0.00 H new ATOM 488 N CYS A 33 -0.660 3.847 -6.363 1.00 0.00 N ATOM 489 CA CYS A 33 -1.669 4.610 -5.572 1.00 0.00 C ATOM 490 C CYS A 33 -2.724 5.200 -6.506 1.00 0.00 C ATOM 491 O CYS A 33 -2.507 6.206 -7.154 1.00 0.00 O ATOM 492 CB CYS A 33 -0.878 5.718 -4.882 1.00 0.00 C ATOM 493 SG CYS A 33 -1.237 5.706 -3.107 1.00 0.00 S ATOM 0 H CYS A 33 0.057 4.414 -6.816 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.195 3.983 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.190 5.574 -5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.140 6.686 -5.310 1.00 0.00 H new ATOM 498 N SER A 34 -3.865 4.578 -6.584 1.00 0.00 N ATOM 499 CA SER A 34 -4.940 5.092 -7.477 1.00 0.00 C ATOM 500 C SER A 34 -5.841 6.066 -6.714 1.00 0.00 C ATOM 501 O SER A 34 -6.027 5.949 -5.519 1.00 0.00 O ATOM 502 CB SER A 34 -5.727 3.852 -7.902 1.00 0.00 C ATOM 503 OG SER A 34 -6.850 3.694 -7.046 1.00 0.00 O ATOM 0 H SER A 34 -4.101 3.732 -6.066 1.00 0.00 H new ATOM 0 HA SER A 34 -4.541 5.635 -8.334 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.055 3.952 -8.937 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.091 2.968 -7.853 1.00 0.00 H new ATOM 0 HG SER A 34 -7.008 2.740 -6.886 1.00 0.00 H new ATOM 509 N GLY A 35 -6.402 7.028 -7.395 1.00 0.00 N ATOM 510 CA GLY A 35 -7.289 8.008 -6.706 1.00 0.00 C ATOM 511 C GLY A 35 -8.353 7.258 -5.902 1.00 0.00 C ATOM 512 O GLY A 35 -9.224 6.616 -6.455 1.00 0.00 O ATOM 0 H GLY A 35 -6.285 7.178 -8.397 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.701 8.645 -6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.764 8.661 -7.438 1.00 0.00 H new ATOM 516 N GLY A 36 -8.293 7.336 -4.601 1.00 0.00 N ATOM 517 CA GLY A 36 -9.303 6.629 -3.766 1.00 0.00 C ATOM 518 C GLY A 36 -8.595 5.734 -2.747 1.00 0.00 C ATOM 519 O GLY A 36 -8.958 5.689 -1.589 1.00 0.00 O ATOM 0 H GLY A 36 -7.588 7.859 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -9.935 7.353 -3.251 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.957 6.029 -4.399 1.00 0.00 H new ATOM 523 N GLY A 37 -7.588 5.019 -3.169 1.00 0.00 N ATOM 524 CA GLY A 37 -6.862 4.126 -2.222 1.00 0.00 C ATOM 525 C GLY A 37 -5.556 3.651 -2.862 1.00 0.00 C ATOM 526 O GLY A 37 -5.207 4.052 -3.955 1.00 0.00 O ATOM 0 H GLY A 37 -7.237 5.015 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.651 4.658 -1.294 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.485 3.269 -1.964 1.00 0.00 H new ATOM 530 N MET A 38 -4.837 2.795 -2.192 1.00 0.00 N ATOM 531 CA MET A 38 -3.557 2.285 -2.760 1.00 0.00 C ATOM 532 C MET A 38 -3.717 0.812 -3.139 1.00 0.00 C ATOM 533 O MET A 38 -4.682 0.170 -2.771 1.00 0.00 O ATOM 534 CB MET A 38 -2.530 2.453 -1.636 1.00 0.00 C ATOM 535 CG MET A 38 -1.205 1.797 -2.036 1.00 0.00 C ATOM 536 SD MET A 38 -0.501 2.662 -3.461 1.00 0.00 S ATOM 537 CE MET A 38 1.200 2.075 -3.264 1.00 0.00 C ATOM 0 H MET A 38 -5.081 2.425 -1.273 1.00 0.00 H new ATOM 0 HA MET A 38 -3.252 2.817 -3.662 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.374 3.512 -1.430 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.906 2.002 -0.718 1.00 0.00 H new ATOM 0 HG2 MET A 38 -0.507 1.826 -1.200 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.367 0.747 -2.280 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.823 2.494 -4.054 1.00 0.00 H new ATOM 0 HE2 MET A 38 1.584 2.390 -2.294 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.219 0.987 -3.326 1.00 0.00 H new ATOM 547 N TYR A 39 -2.790 0.268 -3.875 1.00 0.00 N ATOM 548 CA TYR A 39 -2.908 -1.160 -4.276 1.00 0.00 C ATOM 549 C TYR A 39 -1.581 -1.886 -4.056 1.00 0.00 C ATOM 550 O TYR A 39 -0.519 -1.353 -4.316 1.00 0.00 O ATOM 551 CB TYR A 39 -3.266 -1.123 -5.759 1.00 0.00 C ATOM 552 CG TYR A 39 -4.700 -0.679 -5.907 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.039 0.664 -5.710 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.691 -1.612 -6.233 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.370 1.075 -5.839 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.022 -1.201 -6.363 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.362 0.142 -6.165 1.00 0.00 C ATOM 558 OH TYR A 39 -8.675 0.547 -6.294 1.00 0.00 O ATOM 0 H TYR A 39 -1.958 0.749 -4.216 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.656 -1.694 -3.690 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.603 -0.439 -6.289 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.129 -2.109 -6.204 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.273 1.383 -5.458 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.428 -2.649 -6.384 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.632 2.112 -5.687 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.787 -1.920 -6.616 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.234 -0.224 -6.524 1.00 0.00 H new ATOM 568 N CYS A 40 -1.635 -3.098 -3.579 1.00 0.00 N ATOM 569 CA CYS A 40 -0.377 -3.861 -3.340 1.00 0.00 C ATOM 570 C CYS A 40 -0.263 -5.016 -4.340 1.00 0.00 C ATOM 571 O CYS A 40 -1.238 -5.658 -4.674 1.00 0.00 O ATOM 572 CB CYS A 40 -0.498 -4.394 -1.911 1.00 0.00 C ATOM 573 SG CYS A 40 -0.209 -3.049 -0.734 1.00 0.00 S ATOM 0 H CYS A 40 -2.495 -3.594 -3.344 1.00 0.00 H new ATOM 0 HA CYS A 40 0.512 -3.243 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.488 -4.821 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.224 -5.194 -1.748 1.00 0.00 H new ATOM 578 N ASN A 41 0.920 -5.282 -4.820 1.00 0.00 N ATOM 579 CA ASN A 41 1.094 -6.395 -5.798 1.00 0.00 C ATOM 580 C ASN A 41 1.131 -7.741 -5.070 1.00 0.00 C ATOM 581 O ASN A 41 2.194 -8.336 -5.020 1.00 0.00 O ATOM 582 CB ASN A 41 2.434 -6.116 -6.481 1.00 0.00 C ATOM 583 CG ASN A 41 2.770 -7.264 -7.435 1.00 0.00 C ATOM 584 OD1 ASN A 41 3.671 -8.141 -7.088 1.00 0.00 O flip ATOM 585 ND2 ASN A 41 2.206 -7.364 -8.508 1.00 0.00 N flip ATOM 586 OXT ASN A 41 0.095 -8.152 -4.573 1.00 0.00 O ATOM 0 H ASN A 41 1.773 -4.778 -4.578 1.00 0.00 H new ATOM 0 HA ASN A 41 0.274 -6.446 -6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.386 -5.175 -7.030 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.220 -6.009 -5.733 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.501 -6.678 -8.780 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.438 -8.134 -9.136 1.00 0.00 H new TER 593 ASN A 41