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= -0.216 K(o=-0.22,f=-3!) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.6 F(o=-6.2!,f=-5.6) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -0.497 F(o=-1.6,f=-0.5) 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 180:sc= 0 USER MOD Single : A 34 SER OG : rot -148:sc= 0.486 USER MOD Single : A 38 MET CE :methyl 149:sc= -3.12! (180deg=-5.41!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.206 -8.231 -7.226 1.00 0.00 N ATOM 2 CA ALA A 1 -4.031 -6.990 -7.297 1.00 0.00 C ATOM 3 C ALA A 1 -4.957 -6.902 -6.081 1.00 0.00 C ATOM 4 O ALA A 1 -5.961 -7.582 -6.002 1.00 0.00 O ATOM 5 CB ALA A 1 -4.845 -7.128 -8.583 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.581 -8.281 -8.056 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.630 -8.216 -6.360 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.830 -9.063 -7.213 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.421 -6.087 -7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.480 -6.251 -8.707 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.169 -7.210 -9.434 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.467 -8.021 -8.526 1.00 0.00 H new ATOM 13 N VAL A 2 -4.628 -6.068 -5.133 1.00 0.00 N ATOM 14 CA VAL A 2 -5.490 -5.935 -3.923 1.00 0.00 C ATOM 15 C VAL A 2 -5.556 -4.468 -3.480 1.00 0.00 C ATOM 16 O VAL A 2 -5.309 -3.567 -4.257 1.00 0.00 O ATOM 17 CB VAL A 2 -4.816 -6.800 -2.855 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.086 -8.277 -3.149 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.307 -6.550 -2.870 1.00 0.00 C ATOM 0 H VAL A 2 -3.800 -5.473 -5.143 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.516 -6.253 -4.107 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.219 -6.542 -1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.606 -8.893 -2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.161 -8.459 -3.139 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.684 -8.532 -4.129 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.828 -7.167 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.905 -6.807 -3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.110 -5.498 -2.661 1.00 0.00 H new ATOM 29 N ARG A 3 -5.899 -4.222 -2.245 1.00 0.00 N ATOM 30 CA ARG A 3 -6.002 -2.819 -1.759 1.00 0.00 C ATOM 31 C ARG A 3 -5.610 -2.741 -0.278 1.00 0.00 C ATOM 32 O ARG A 3 -6.187 -3.399 0.564 1.00 0.00 O ATOM 33 CB ARG A 3 -7.483 -2.480 -1.958 1.00 0.00 C ATOM 34 CG ARG A 3 -7.958 -1.453 -0.917 1.00 0.00 C ATOM 35 CD ARG A 3 -7.043 -0.227 -0.934 1.00 0.00 C ATOM 36 NE ARG A 3 -7.386 0.518 0.310 1.00 0.00 N ATOM 37 CZ ARG A 3 -7.848 1.736 0.237 1.00 0.00 C ATOM 38 NH1 ARG A 3 -8.949 1.978 -0.422 1.00 0.00 N ATOM 39 NH2 ARG A 3 -7.210 2.712 0.821 1.00 0.00 N ATOM 0 H ARG A 3 -6.113 -4.937 -1.549 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.341 -2.129 -2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.637 -2.084 -2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.081 -3.388 -1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.984 -1.154 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.958 -1.903 0.076 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.992 -0.517 -0.945 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.215 0.383 -1.821 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.259 0.075 1.220 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.448 1.215 -0.880 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.310 2.930 -0.479 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.349 2.523 1.335 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.572 3.664 0.764 1.00 0.00 H new ATOM 53 N ILE A 4 -4.636 -1.931 0.044 1.00 0.00 N ATOM 54 CA ILE A 4 -4.211 -1.799 1.466 1.00 0.00 C ATOM 55 C ILE A 4 -4.834 -0.540 2.075 1.00 0.00 C ATOM 56 O ILE A 4 -5.207 0.378 1.373 1.00 0.00 O ATOM 57 CB ILE A 4 -2.690 -1.677 1.420 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.095 -2.947 0.805 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.151 -1.497 2.841 1.00 0.00 C ATOM 60 CD1 ILE A 4 -2.372 -4.138 1.722 1.00 0.00 C ATOM 0 H ILE A 4 -4.117 -1.355 -0.618 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.527 -2.645 2.076 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.412 -0.815 0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.528 -3.124 -0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.021 -2.826 0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.065 -1.410 2.810 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.575 -0.594 3.279 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.428 -2.359 3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.948 -5.041 1.283 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.918 -3.960 2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.448 -4.263 1.841 1.00 0.00 H new ATOM 72 N GLY A 5 -4.964 -0.495 3.371 1.00 0.00 N ATOM 73 CA GLY A 5 -5.583 0.700 4.013 1.00 0.00 C ATOM 74 C GLY A 5 -4.550 1.818 4.190 1.00 0.00 C ATOM 75 O GLY A 5 -4.684 2.876 3.610 1.00 0.00 O ATOM 0 H GLY A 5 -4.670 -1.231 4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.412 1.058 3.403 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.997 0.424 4.983 1.00 0.00 H new ATOM 79 N PRO A 6 -3.560 1.556 5.003 1.00 0.00 N ATOM 80 CA PRO A 6 -2.513 2.570 5.271 1.00 0.00 C ATOM 81 C PRO A 6 -1.529 2.717 4.115 1.00 0.00 C ATOM 82 O PRO A 6 -0.495 3.327 4.266 1.00 0.00 O ATOM 83 CB PRO A 6 -1.801 2.045 6.503 1.00 0.00 C ATOM 84 CG PRO A 6 -2.048 0.566 6.505 1.00 0.00 C ATOM 85 CD PRO A 6 -3.327 0.312 5.742 1.00 0.00 C ATOM 0 HA PRO A 6 -2.946 3.561 5.405 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.734 2.265 6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.190 2.510 7.409 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.215 0.039 6.041 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.132 0.194 7.526 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.226 -0.538 5.068 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.154 0.088 6.415 1.00 0.00 H new ATOM 93 N CYS A 7 -1.830 2.204 2.962 1.00 0.00 N ATOM 94 CA CYS A 7 -0.883 2.383 1.832 1.00 0.00 C ATOM 95 C CYS A 7 -1.327 3.603 1.036 1.00 0.00 C ATOM 96 O CYS A 7 -0.551 4.237 0.350 1.00 0.00 O ATOM 97 CB CYS A 7 -0.968 1.107 1.008 1.00 0.00 C ATOM 98 SG CYS A 7 0.631 0.811 0.211 1.00 0.00 S ATOM 0 H CYS A 7 -2.677 1.676 2.752 1.00 0.00 H new ATOM 0 HA CYS A 7 0.147 2.548 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.232 0.264 1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.752 1.196 0.256 1.00 0.00 H new ATOM 103 N ASP A 8 -2.574 3.965 1.173 1.00 0.00 N ATOM 104 CA ASP A 8 -3.081 5.177 0.484 1.00 0.00 C ATOM 105 C ASP A 8 -2.808 6.371 1.397 1.00 0.00 C ATOM 106 O ASP A 8 -2.697 7.500 0.961 1.00 0.00 O ATOM 107 CB ASP A 8 -4.584 4.951 0.313 1.00 0.00 C ATOM 108 CG ASP A 8 -5.271 6.287 0.027 1.00 0.00 C ATOM 109 OD1 ASP A 8 -4.867 6.950 -0.914 1.00 0.00 O ATOM 110 OD2 ASP A 8 -6.190 6.625 0.755 1.00 0.00 O ATOM 0 H ASP A 8 -3.264 3.468 1.736 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.611 5.363 -0.482 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.767 4.253 -0.504 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.000 4.502 1.215 1.00 0.00 H new ATOM 115 N GLN A 9 -2.672 6.108 2.673 1.00 0.00 N ATOM 116 CA GLN A 9 -2.375 7.193 3.646 1.00 0.00 C ATOM 117 C GLN A 9 -0.858 7.341 3.779 1.00 0.00 C ATOM 118 O GLN A 9 -0.329 8.434 3.762 1.00 0.00 O ATOM 119 CB GLN A 9 -2.994 6.731 4.966 1.00 0.00 C ATOM 120 CG GLN A 9 -3.638 7.925 5.675 1.00 0.00 C ATOM 121 CD GLN A 9 -2.603 8.604 6.573 1.00 0.00 C ATOM 122 OE1 GLN A 9 -1.558 8.046 6.847 1.00 0.00 O ATOM 123 NE2 GLN A 9 -2.849 9.796 7.047 1.00 0.00 N ATOM 0 H GLN A 9 -2.756 5.177 3.082 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.775 8.160 3.340 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.741 5.960 4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.229 6.286 5.602 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -4.020 8.635 4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.489 7.593 6.270 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.725 10.265 6.818 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.165 10.258 7.646 1.00 0.00 H new ATOM 132 N VAL A 10 -0.149 6.245 3.897 1.00 0.00 N ATOM 133 CA VAL A 10 1.338 6.339 4.014 1.00 0.00 C ATOM 134 C VAL A 10 1.972 6.269 2.617 1.00 0.00 C ATOM 135 O VAL A 10 3.163 6.080 2.469 1.00 0.00 O ATOM 136 CB VAL A 10 1.752 5.132 4.865 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.950 3.901 3.971 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.064 5.449 5.587 1.00 0.00 C ATOM 0 H VAL A 10 -0.531 5.299 3.917 1.00 0.00 H new ATOM 0 HA VAL A 10 1.664 7.275 4.467 1.00 0.00 H new ATOM 0 HB VAL A 10 0.969 4.922 5.593 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.244 3.049 4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.017 3.672 3.455 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.730 4.106 3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.362 4.593 6.193 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.841 5.662 4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.925 6.318 6.230 1.00 0.00 H new ATOM 148 N CYS A 11 1.173 6.409 1.597 1.00 0.00 N ATOM 149 CA CYS A 11 1.701 6.344 0.203 1.00 0.00 C ATOM 150 C CYS A 11 2.672 7.499 -0.078 1.00 0.00 C ATOM 151 O CYS A 11 3.710 7.296 -0.675 1.00 0.00 O ATOM 152 CB CYS A 11 0.465 6.467 -0.688 1.00 0.00 C ATOM 153 SG CYS A 11 0.564 5.262 -2.036 1.00 0.00 S ATOM 0 H CYS A 11 0.168 6.567 1.668 1.00 0.00 H new ATOM 0 HA CYS A 11 2.257 5.424 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.437 6.297 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.396 7.476 -1.094 1.00 0.00 H new ATOM 158 N PRO A 12 2.305 8.681 0.351 1.00 0.00 N ATOM 159 CA PRO A 12 3.167 9.864 0.121 1.00 0.00 C ATOM 160 C PRO A 12 4.358 9.865 1.085 1.00 0.00 C ATOM 161 O PRO A 12 5.139 10.796 1.118 1.00 0.00 O ATOM 162 CB PRO A 12 2.239 11.043 0.396 1.00 0.00 C ATOM 163 CG PRO A 12 1.184 10.513 1.315 1.00 0.00 C ATOM 164 CD PRO A 12 1.076 9.026 1.078 1.00 0.00 C ATOM 0 HA PRO A 12 3.596 9.890 -0.881 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.780 11.870 0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.801 11.422 -0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.444 10.717 2.354 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.229 11.002 1.123 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.003 8.478 2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.188 8.780 0.496 1.00 0.00 H new ATOM 172 N ARG A 13 4.508 8.830 1.866 1.00 0.00 N ATOM 173 CA ARG A 13 5.651 8.777 2.819 1.00 0.00 C ATOM 174 C ARG A 13 6.893 8.212 2.124 1.00 0.00 C ATOM 175 O ARG A 13 6.884 7.938 0.940 1.00 0.00 O ATOM 176 CB ARG A 13 5.189 7.846 3.940 1.00 0.00 C ATOM 177 CG ARG A 13 4.053 8.513 4.718 1.00 0.00 C ATOM 178 CD ARG A 13 4.636 9.363 5.848 1.00 0.00 C ATOM 179 NE ARG A 13 4.228 8.671 7.102 1.00 0.00 N ATOM 180 CZ ARG A 13 3.953 9.366 8.172 1.00 0.00 C ATOM 181 NH1 ARG A 13 4.911 9.968 8.822 1.00 0.00 N ATOM 182 NH2 ARG A 13 2.720 9.459 8.591 1.00 0.00 N ATOM 0 H ARG A 13 3.889 8.020 1.885 1.00 0.00 H new ATOM 0 HA ARG A 13 5.922 9.763 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.851 6.897 3.524 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.021 7.623 4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.458 9.136 4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.385 7.755 5.127 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.721 9.432 5.770 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.249 10.381 5.816 1.00 0.00 H new ATOM 0 HE ARG A 13 4.163 7.653 7.125 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.874 9.895 8.494 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.697 10.511 9.658 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.972 8.988 8.082 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.505 10.002 9.427 1.00 0.00 H new ATOM 196 N ILE A 14 7.966 8.043 2.849 1.00 0.00 N ATOM 197 CA ILE A 14 9.214 7.504 2.230 1.00 0.00 C ATOM 198 C ILE A 14 8.938 6.189 1.494 1.00 0.00 C ATOM 199 O ILE A 14 7.805 5.820 1.257 1.00 0.00 O ATOM 200 CB ILE A 14 10.172 7.270 3.397 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.498 6.383 4.449 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.547 8.612 4.024 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.407 6.264 5.674 1.00 0.00 C ATOM 0 H ILE A 14 8.033 8.255 3.844 1.00 0.00 H new ATOM 0 HA ILE A 14 9.625 8.192 1.492 1.00 0.00 H new ATOM 0 HB ILE A 14 11.072 6.774 3.032 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.536 6.808 4.736 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.299 5.395 4.034 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.230 8.446 4.857 1.00 0.00 H new ATOM 0 HG22 ILE A 14 11.031 9.240 3.276 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.647 9.108 4.387 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.928 5.633 6.423 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.358 5.820 5.380 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.584 7.254 6.094 1.00 0.00 H new ATOM 215 N VAL A 15 9.976 5.487 1.128 1.00 0.00 N ATOM 216 CA VAL A 15 9.796 4.197 0.399 1.00 0.00 C ATOM 217 C VAL A 15 9.463 3.044 1.357 1.00 0.00 C ATOM 218 O VAL A 15 8.620 2.226 1.050 1.00 0.00 O ATOM 219 CB VAL A 15 11.136 3.938 -0.287 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.172 2.495 -0.796 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.300 4.898 -1.468 1.00 0.00 C ATOM 0 H VAL A 15 10.945 5.752 1.303 1.00 0.00 H new ATOM 0 HA VAL A 15 8.966 4.257 -0.305 1.00 0.00 H new ATOM 0 HB VAL A 15 11.947 4.097 0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.127 2.306 -1.286 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.053 1.810 0.044 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.361 2.340 -1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.256 4.713 -1.957 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.491 4.739 -2.181 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.270 5.926 -1.108 1.00 0.00 H new ATOM 231 N PRO A 16 10.140 2.993 2.479 1.00 0.00 N ATOM 232 CA PRO A 16 9.888 1.897 3.446 1.00 0.00 C ATOM 233 C PRO A 16 8.521 2.077 4.107 1.00 0.00 C ATOM 234 O PRO A 16 8.005 1.180 4.745 1.00 0.00 O ATOM 235 CB PRO A 16 11.025 2.032 4.455 1.00 0.00 C ATOM 236 CG PRO A 16 11.454 3.459 4.367 1.00 0.00 C ATOM 237 CD PRO A 16 11.172 3.924 2.961 1.00 0.00 C ATOM 0 HA PRO A 16 9.866 0.910 2.985 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.691 1.782 5.462 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.847 1.357 4.216 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.912 4.069 5.090 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.515 3.557 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.819 4.955 2.945 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.067 3.884 2.340 1.00 0.00 H new ATOM 245 N GLU A 17 7.922 3.223 3.941 1.00 0.00 N ATOM 246 CA GLU A 17 6.580 3.456 4.541 1.00 0.00 C ATOM 247 C GLU A 17 5.509 2.843 3.637 1.00 0.00 C ATOM 248 O GLU A 17 4.426 2.507 4.074 1.00 0.00 O ATOM 249 CB GLU A 17 6.434 4.976 4.597 1.00 0.00 C ATOM 250 CG GLU A 17 6.136 5.407 6.033 1.00 0.00 C ATOM 251 CD GLU A 17 7.444 5.502 6.820 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.239 4.582 6.724 1.00 0.00 O ATOM 253 OE2 GLU A 17 7.630 6.496 7.504 1.00 0.00 O ATOM 0 H GLU A 17 8.305 4.009 3.415 1.00 0.00 H new ATOM 0 HA GLU A 17 6.471 3.005 5.527 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.349 5.453 4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.631 5.299 3.935 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.627 6.371 6.036 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.465 4.690 6.507 1.00 0.00 H new ATOM 260 N ARG A 18 5.811 2.693 2.375 1.00 0.00 N ATOM 261 CA ARG A 18 4.823 2.099 1.430 1.00 0.00 C ATOM 262 C ARG A 18 5.070 0.595 1.292 1.00 0.00 C ATOM 263 O ARG A 18 4.156 -0.203 1.345 1.00 0.00 O ATOM 264 CB ARG A 18 5.075 2.808 0.099 1.00 0.00 C ATOM 265 CG ARG A 18 3.876 3.698 -0.240 1.00 0.00 C ATOM 266 CD ARG A 18 4.115 4.381 -1.588 1.00 0.00 C ATOM 267 NE ARG A 18 5.363 5.173 -1.402 1.00 0.00 N ATOM 268 CZ ARG A 18 6.052 5.557 -2.441 1.00 0.00 C ATOM 269 NH1 ARG A 18 5.439 5.911 -3.537 1.00 0.00 N ATOM 270 NH2 ARG A 18 7.355 5.590 -2.384 1.00 0.00 N ATOM 0 H ARG A 18 6.703 2.958 1.957 1.00 0.00 H new ATOM 0 HA ARG A 18 3.795 2.224 1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.982 3.409 0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.232 2.075 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.965 3.101 -0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.733 4.447 0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.228 3.649 -2.387 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.277 5.023 -1.860 1.00 0.00 H new ATOM 0 HE ARG A 18 5.679 5.415 -0.463 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.420 5.888 -3.582 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.979 6.211 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.835 5.315 -1.527 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.894 5.890 -3.197 1.00 0.00 H new ATOM 284 N HIS A 19 6.302 0.199 1.118 1.00 0.00 N ATOM 285 CA HIS A 19 6.607 -1.254 0.981 1.00 0.00 C ATOM 286 C HIS A 19 6.162 -2.005 2.238 1.00 0.00 C ATOM 287 O HIS A 19 5.997 -3.209 2.230 1.00 0.00 O ATOM 288 CB HIS A 19 8.126 -1.325 0.829 1.00 0.00 C ATOM 289 CG HIS A 19 8.472 -2.056 -0.437 1.00 0.00 C ATOM 290 ND1 HIS A 19 9.548 -1.963 -1.282 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 7.651 -3.034 -0.975 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 9.401 -2.868 -2.329 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 8.241 -3.487 -2.096 1.00 0.00 N flip ATOM 0 H HIS A 19 7.110 0.819 1.065 1.00 0.00 H new ATOM 0 HA HIS A 19 6.089 -1.708 0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.547 -0.320 0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.564 -1.835 1.687 1.00 0.00 H new ATOM 0 HD2 HIS A 19 6.709 -3.371 -0.568 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.079 -3.034 -3.153 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.850 -4.214 -2.695 1.00 0.00 H new ATOM 301 N GLU A 20 5.971 -1.303 3.321 1.00 0.00 N ATOM 302 CA GLU A 20 5.542 -1.973 4.582 1.00 0.00 C ATOM 303 C GLU A 20 4.014 -2.044 4.653 1.00 0.00 C ATOM 304 O GLU A 20 3.453 -2.866 5.351 1.00 0.00 O ATOM 305 CB GLU A 20 6.093 -1.090 5.702 1.00 0.00 C ATOM 306 CG GLU A 20 6.398 -1.952 6.929 1.00 0.00 C ATOM 307 CD GLU A 20 5.136 -2.090 7.782 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.923 -1.241 8.632 1.00 0.00 O ATOM 309 OE2 GLU A 20 4.404 -3.042 7.571 1.00 0.00 O ATOM 0 H GLU A 20 6.094 -0.293 3.388 1.00 0.00 H new ATOM 0 HA GLU A 20 5.907 -2.998 4.652 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.998 -0.582 5.367 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.369 -0.316 5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.748 -2.936 6.617 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.198 -1.499 7.515 1.00 0.00 H new ATOM 316 N CYS A 21 3.337 -1.189 3.937 1.00 0.00 N ATOM 317 CA CYS A 21 1.847 -1.209 3.966 1.00 0.00 C ATOM 318 C CYS A 21 1.333 -2.578 3.507 1.00 0.00 C ATOM 319 O CYS A 21 0.357 -3.092 4.018 1.00 0.00 O ATOM 320 CB CYS A 21 1.419 -0.093 2.999 1.00 0.00 C ATOM 321 SG CYS A 21 1.459 -0.687 1.284 1.00 0.00 S ATOM 0 H CYS A 21 3.750 -0.478 3.334 1.00 0.00 H new ATOM 0 HA CYS A 21 1.441 -1.047 4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.414 0.247 3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.082 0.765 3.108 1.00 0.00 H new ATOM 326 N CYS A 22 1.986 -3.169 2.545 1.00 0.00 N ATOM 327 CA CYS A 22 1.544 -4.504 2.046 1.00 0.00 C ATOM 328 C CYS A 22 1.986 -5.605 3.013 1.00 0.00 C ATOM 329 O CYS A 22 1.244 -6.520 3.307 1.00 0.00 O ATOM 330 CB CYS A 22 2.237 -4.667 0.692 1.00 0.00 C ATOM 331 SG CYS A 22 1.418 -3.621 -0.536 1.00 0.00 S ATOM 0 H CYS A 22 2.809 -2.785 2.081 1.00 0.00 H new ATOM 0 HA CYS A 22 0.460 -4.576 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.289 -4.393 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.203 -5.710 0.377 1.00 0.00 H new ATOM 336 N ARG A 23 3.191 -5.524 3.508 1.00 0.00 N ATOM 337 CA ARG A 23 3.680 -6.567 4.456 1.00 0.00 C ATOM 338 C ARG A 23 2.859 -6.534 5.748 1.00 0.00 C ATOM 339 O ARG A 23 2.788 -7.506 6.474 1.00 0.00 O ATOM 340 CB ARG A 23 5.136 -6.195 4.736 1.00 0.00 C ATOM 341 CG ARG A 23 6.058 -7.038 3.852 1.00 0.00 C ATOM 342 CD ARG A 23 7.296 -7.450 4.651 1.00 0.00 C ATOM 343 NE ARG A 23 8.439 -6.796 3.955 1.00 0.00 N ATOM 344 CZ ARG A 23 8.842 -5.614 4.333 1.00 0.00 C ATOM 345 NH1 ARG A 23 8.320 -4.544 3.800 1.00 0.00 N ATOM 346 NH2 ARG A 23 9.769 -5.502 5.246 1.00 0.00 N ATOM 0 H ARG A 23 3.858 -4.782 3.298 1.00 0.00 H new ATOM 0 HA ARG A 23 3.588 -7.573 4.047 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.296 -5.135 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.370 -6.363 5.787 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.530 -7.923 3.498 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.354 -6.469 2.971 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.224 -7.121 5.688 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.412 -8.534 4.668 1.00 0.00 H new ATOM 0 HE ARG A 23 8.906 -7.272 3.183 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.596 -4.631 3.087 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.636 -3.621 4.096 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.178 -6.338 5.663 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.084 -4.578 5.542 1.00 0.00 H new ATOM 360 N ALA A 24 2.238 -5.425 6.040 1.00 0.00 N ATOM 361 CA ALA A 24 1.421 -5.331 7.284 1.00 0.00 C ATOM 362 C ALA A 24 0.035 -5.941 7.055 1.00 0.00 C ATOM 363 O ALA A 24 -0.639 -6.341 7.983 1.00 0.00 O ATOM 364 CB ALA A 24 1.306 -3.834 7.571 1.00 0.00 C ATOM 0 H ALA A 24 2.261 -4.579 5.471 1.00 0.00 H new ATOM 0 HA ALA A 24 1.873 -5.872 8.115 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.716 -3.681 8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.302 -3.413 7.711 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.818 -3.339 6.731 1.00 0.00 H new ATOM 370 N HIS A 25 -0.395 -6.014 5.825 1.00 0.00 N ATOM 371 CA HIS A 25 -1.737 -6.596 5.538 1.00 0.00 C ATOM 372 C HIS A 25 -1.591 -7.943 4.825 1.00 0.00 C ATOM 373 O HIS A 25 -2.494 -8.402 4.154 1.00 0.00 O ATOM 374 CB HIS A 25 -2.423 -5.579 4.625 1.00 0.00 C ATOM 375 CG HIS A 25 -3.066 -4.509 5.463 1.00 0.00 C ATOM 376 ND1 HIS A 25 -4.354 -4.345 5.911 1.00 0.00 N flip ATOM 377 CD2 HIS A 25 -2.356 -3.421 5.947 1.00 0.00 C flip ATOM 378 CE1 HIS A 25 -4.444 -3.176 6.661 1.00 0.00 C flip ATOM 379 NE2 HIS A 25 -3.212 -2.659 6.651 1.00 0.00 N flip ATOM 0 H HIS A 25 0.124 -5.696 5.007 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.309 -6.780 6.448 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.696 -5.136 3.945 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.174 -6.075 4.010 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -5.127 -4.983 5.723 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.307 -3.222 5.788 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.321 -2.774 7.146 1.00 0.00 H new ATOM 387 N GLY A 26 -0.462 -8.582 4.967 1.00 0.00 N ATOM 388 CA GLY A 26 -0.261 -9.898 4.299 1.00 0.00 C ATOM 389 C GLY A 26 -0.487 -9.751 2.793 1.00 0.00 C ATOM 390 O GLY A 26 -1.473 -10.213 2.256 1.00 0.00 O ATOM 0 H GLY A 26 0.330 -8.249 5.517 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.748 -10.264 4.491 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.951 -10.635 4.710 1.00 0.00 H new ATOM 394 N ARG A 27 0.420 -9.111 2.108 1.00 0.00 N ATOM 395 CA ARG A 27 0.257 -8.937 0.636 1.00 0.00 C ATOM 396 C ARG A 27 1.491 -9.468 -0.099 1.00 0.00 C ATOM 397 O ARG A 27 2.199 -10.322 0.397 1.00 0.00 O ATOM 398 CB ARG A 27 0.115 -7.428 0.427 1.00 0.00 C ATOM 399 CG ARG A 27 -1.159 -7.142 -0.372 1.00 0.00 C ATOM 400 CD ARG A 27 -2.367 -7.718 0.368 1.00 0.00 C ATOM 401 NE ARG A 27 -2.737 -8.943 -0.395 1.00 0.00 N ATOM 402 CZ ARG A 27 -3.708 -9.706 0.028 1.00 0.00 C ATOM 403 NH1 ARG A 27 -4.873 -9.187 0.303 1.00 0.00 N ATOM 404 NH2 ARG A 27 -3.512 -10.988 0.176 1.00 0.00 N ATOM 0 H ARG A 27 1.266 -8.701 2.503 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.603 -9.484 0.249 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.075 -6.919 1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.985 -7.040 -0.103 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.282 -6.068 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.084 -7.583 -1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.119 -7.957 1.402 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.191 -7.005 0.394 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.232 -9.185 -1.247 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.025 -8.185 0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.632 -9.783 0.634 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.601 -11.393 -0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.270 -11.585 0.506 1.00 0.00 H new ATOM 418 N SER A 28 1.754 -8.969 -1.276 1.00 0.00 N ATOM 419 CA SER A 28 2.944 -9.446 -2.038 1.00 0.00 C ATOM 420 C SER A 28 3.934 -8.298 -2.252 1.00 0.00 C ATOM 421 O SER A 28 5.124 -8.447 -2.056 1.00 0.00 O ATOM 422 CB SER A 28 2.387 -9.929 -3.377 1.00 0.00 C ATOM 423 OG SER A 28 2.579 -11.333 -3.488 1.00 0.00 O ATOM 0 H SER A 28 1.198 -8.253 -1.743 1.00 0.00 H new ATOM 0 HA SER A 28 3.483 -10.233 -1.511 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.326 -9.689 -3.450 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.888 -9.416 -4.198 1.00 0.00 H new ATOM 0 HG SER A 28 2.221 -11.645 -4.345 1.00 0.00 H new ATOM 429 N GLY A 29 3.452 -7.153 -2.653 1.00 0.00 N ATOM 430 CA GLY A 29 4.366 -5.997 -2.878 1.00 0.00 C ATOM 431 C GLY A 29 3.555 -4.781 -3.329 1.00 0.00 C ATOM 432 O GLY A 29 2.684 -4.881 -4.170 1.00 0.00 O ATOM 0 H GLY A 29 2.465 -6.968 -2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.908 -5.765 -1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.110 -6.251 -3.633 1.00 0.00 H new ATOM 436 N TYR A 30 3.832 -3.633 -2.772 1.00 0.00 N ATOM 437 CA TYR A 30 3.076 -2.409 -3.166 1.00 0.00 C ATOM 438 C TYR A 30 2.942 -2.332 -4.692 1.00 0.00 C ATOM 439 O TYR A 30 3.804 -2.780 -5.421 1.00 0.00 O ATOM 440 CB TYR A 30 3.915 -1.242 -2.636 1.00 0.00 C ATOM 441 CG TYR A 30 5.127 -1.047 -3.516 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.154 -1.999 -3.514 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.223 0.084 -4.334 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.277 -1.818 -4.332 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.346 0.265 -5.151 1.00 0.00 C ATOM 446 CZ TYR A 30 7.373 -0.686 -5.150 1.00 0.00 C ATOM 447 OH TYR A 30 8.479 -0.508 -5.955 1.00 0.00 O ATOM 0 H TYR A 30 4.549 -3.490 -2.061 1.00 0.00 H new ATOM 0 HA TYR A 30 2.063 -2.400 -2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.317 -0.331 -2.616 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.226 -1.441 -1.611 1.00 0.00 H new ATOM 0 HD1 TYR A 30 6.080 -2.872 -2.882 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.431 0.818 -4.335 1.00 0.00 H new ATOM 0 HE1 TYR A 30 8.069 -2.552 -4.331 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.420 1.138 -5.782 1.00 0.00 H new ATOM 0 HH TYR A 30 8.386 0.327 -6.459 1.00 0.00 H new ATOM 457 N ALA A 31 1.870 -1.768 -5.178 1.00 0.00 N ATOM 458 CA ALA A 31 1.689 -1.666 -6.656 1.00 0.00 C ATOM 459 C ALA A 31 1.563 -0.209 -7.084 1.00 0.00 C ATOM 460 O ALA A 31 2.341 0.293 -7.871 1.00 0.00 O ATOM 461 CB ALA A 31 0.379 -2.391 -6.959 1.00 0.00 C ATOM 0 H ALA A 31 1.113 -1.374 -4.619 1.00 0.00 H new ATOM 0 HA ALA A 31 2.539 -2.095 -7.186 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.183 -2.355 -8.031 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.456 -3.430 -6.639 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.437 -1.906 -6.424 1.00 0.00 H new ATOM 467 N TYR A 32 0.563 0.464 -6.593 1.00 0.00 N ATOM 468 CA TYR A 32 0.353 1.880 -6.996 1.00 0.00 C ATOM 469 C TYR A 32 -0.850 2.463 -6.253 1.00 0.00 C ATOM 470 O TYR A 32 -1.818 1.777 -5.990 1.00 0.00 O ATOM 471 CB TYR A 32 0.065 1.801 -8.497 1.00 0.00 C ATOM 472 CG TYR A 32 -0.875 0.644 -8.764 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.254 0.813 -8.600 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.367 -0.600 -9.167 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.127 -0.253 -8.840 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.242 -1.668 -9.408 1.00 0.00 C ATOM 477 CZ TYR A 32 -2.621 -1.493 -9.245 1.00 0.00 C ATOM 478 OH TYR A 32 -3.482 -2.545 -9.482 1.00 0.00 O ATOM 0 H TYR A 32 -0.118 0.095 -5.930 1.00 0.00 H new ATOM 0 HA TYR A 32 1.207 2.518 -6.767 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.380 2.734 -8.844 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.994 1.666 -9.051 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.646 1.770 -8.287 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.697 -0.735 -9.291 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.191 -0.119 -8.713 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.852 -2.626 -9.719 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.968 -3.333 -9.756 1.00 0.00 H new ATOM 488 N CYS A 33 -0.805 3.721 -5.915 1.00 0.00 N ATOM 489 CA CYS A 33 -1.955 4.333 -5.193 1.00 0.00 C ATOM 490 C CYS A 33 -2.981 4.868 -6.195 1.00 0.00 C ATOM 491 O CYS A 33 -2.707 5.770 -6.960 1.00 0.00 O ATOM 492 CB CYS A 33 -1.350 5.473 -4.375 1.00 0.00 C ATOM 493 SG CYS A 33 -1.354 5.022 -2.622 1.00 0.00 S ATOM 0 H CYS A 33 -0.025 4.350 -6.106 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.477 3.615 -4.560 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.332 5.674 -4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.922 6.388 -4.528 1.00 0.00 H new ATOM 498 N SER A 34 -4.162 4.312 -6.197 1.00 0.00 N ATOM 499 CA SER A 34 -5.206 4.782 -7.153 1.00 0.00 C ATOM 500 C SER A 34 -6.327 5.517 -6.408 1.00 0.00 C ATOM 501 O SER A 34 -6.890 5.011 -5.458 1.00 0.00 O ATOM 502 CB SER A 34 -5.739 3.506 -7.813 1.00 0.00 C ATOM 503 OG SER A 34 -7.099 3.313 -7.444 1.00 0.00 O ATOM 0 H SER A 34 -4.449 3.553 -5.579 1.00 0.00 H new ATOM 0 HA SER A 34 -4.808 5.485 -7.885 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.652 3.581 -8.897 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.142 2.648 -7.504 1.00 0.00 H new ATOM 0 HG SER A 34 -7.294 2.353 -7.404 1.00 0.00 H new ATOM 509 N GLY A 35 -6.655 6.705 -6.839 1.00 0.00 N ATOM 510 CA GLY A 35 -7.742 7.476 -6.167 1.00 0.00 C ATOM 511 C GLY A 35 -7.594 7.374 -4.648 1.00 0.00 C ATOM 512 O GLY A 35 -6.500 7.309 -4.123 1.00 0.00 O ATOM 0 H GLY A 35 -6.216 7.177 -7.630 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.702 8.521 -6.475 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.715 7.091 -6.473 1.00 0.00 H new ATOM 516 N GLY A 36 -8.691 7.363 -3.937 1.00 0.00 N ATOM 517 CA GLY A 36 -8.619 7.267 -2.451 1.00 0.00 C ATOM 518 C GLY A 36 -8.510 5.799 -2.037 1.00 0.00 C ATOM 519 O GLY A 36 -9.180 5.348 -1.129 1.00 0.00 O ATOM 0 H GLY A 36 -9.634 7.416 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.758 7.824 -2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -9.506 7.717 -2.004 1.00 0.00 H new ATOM 523 N GLY A 37 -7.670 5.052 -2.695 1.00 0.00 N ATOM 524 CA GLY A 37 -7.512 3.614 -2.345 1.00 0.00 C ATOM 525 C GLY A 37 -6.236 3.079 -2.992 1.00 0.00 C ATOM 526 O GLY A 37 -6.089 3.091 -4.198 1.00 0.00 O ATOM 0 H GLY A 37 -7.083 5.377 -3.464 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.464 3.494 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.376 3.046 -2.691 1.00 0.00 H new ATOM 530 N MET A 38 -5.308 2.612 -2.205 1.00 0.00 N ATOM 531 CA MET A 38 -4.043 2.081 -2.789 1.00 0.00 C ATOM 532 C MET A 38 -4.227 0.623 -3.207 1.00 0.00 C ATOM 533 O MET A 38 -5.133 -0.052 -2.763 1.00 0.00 O ATOM 534 CB MET A 38 -3.007 2.191 -1.670 1.00 0.00 C ATOM 535 CG MET A 38 -1.603 2.023 -2.256 1.00 0.00 C ATOM 536 SD MET A 38 -1.170 0.265 -2.299 1.00 0.00 S ATOM 537 CE MET A 38 0.562 0.467 -2.783 1.00 0.00 C ATOM 0 H MET A 38 -5.369 2.574 -1.188 1.00 0.00 H new ATOM 0 HA MET A 38 -3.738 2.632 -3.679 1.00 0.00 H new ATOM 0 HB2 MET A 38 -3.093 3.158 -1.175 1.00 0.00 H new ATOM 0 HB3 MET A 38 -3.191 1.428 -0.914 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.565 2.442 -3.261 1.00 0.00 H new ATOM 0 HG3 MET A 38 -0.879 2.572 -1.654 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.155 -0.345 -2.361 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.641 0.447 -3.870 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.935 1.421 -2.410 1.00 0.00 H new ATOM 547 N TYR A 39 -3.372 0.132 -4.058 1.00 0.00 N ATOM 548 CA TYR A 39 -3.494 -1.282 -4.504 1.00 0.00 C ATOM 549 C TYR A 39 -2.142 -1.988 -4.393 1.00 0.00 C ATOM 550 O TYR A 39 -1.104 -1.405 -4.633 1.00 0.00 O ATOM 551 CB TYR A 39 -3.947 -1.195 -5.958 1.00 0.00 C ATOM 552 CG TYR A 39 -5.373 -0.707 -5.998 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.656 0.651 -5.812 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.414 -1.616 -6.213 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.981 1.100 -5.842 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.740 -1.168 -6.242 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.023 0.191 -6.057 1.00 0.00 C ATOM 558 OH TYR A 39 -9.330 0.634 -6.086 1.00 0.00 O ATOM 0 H TYR A 39 -2.593 0.650 -4.465 1.00 0.00 H new ATOM 0 HA TYR A 39 -4.195 -1.854 -3.896 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.301 -0.516 -6.514 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.869 -2.172 -6.436 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.852 1.352 -5.645 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.195 -2.664 -6.357 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.199 2.148 -5.699 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.544 -1.870 -6.407 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.929 -0.125 -6.247 1.00 0.00 H new ATOM 568 N CYS A 40 -2.147 -3.240 -4.026 1.00 0.00 N ATOM 569 CA CYS A 40 -0.859 -3.981 -3.894 1.00 0.00 C ATOM 570 C CYS A 40 -0.851 -5.200 -4.820 1.00 0.00 C ATOM 571 O CYS A 40 -1.792 -5.966 -4.861 1.00 0.00 O ATOM 572 CB CYS A 40 -0.802 -4.415 -2.429 1.00 0.00 C ATOM 573 SG CYS A 40 0.889 -4.900 -2.006 1.00 0.00 S ATOM 0 H CYS A 40 -2.984 -3.782 -3.812 1.00 0.00 H new ATOM 0 HA CYS A 40 0.000 -3.370 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.129 -3.599 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.484 -5.249 -2.259 1.00 0.00 H new ATOM 578 N ASN A 41 0.204 -5.384 -5.564 1.00 0.00 N ATOM 579 CA ASN A 41 0.269 -6.554 -6.487 1.00 0.00 C ATOM 580 C ASN A 41 0.069 -7.855 -5.706 1.00 0.00 C ATOM 581 O ASN A 41 0.209 -8.909 -6.304 1.00 0.00 O ATOM 582 CB ASN A 41 1.672 -6.501 -7.094 1.00 0.00 C ATOM 583 CG ASN A 41 1.576 -6.082 -8.562 1.00 0.00 C ATOM 584 OD1 ASN A 41 1.844 -4.946 -8.900 1.00 0.00 O ATOM 585 ND2 ASN A 41 1.201 -6.956 -9.454 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.221 -7.775 -4.523 1.00 0.00 O ATOM 0 H ASN A 41 1.023 -4.777 -5.574 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.507 -6.522 -7.252 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.292 -5.794 -6.543 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.152 -7.476 -7.014 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.133 -6.686 -10.435 1.00 0.00 H new ATOM 0 HD22 ASN A 41 0.976 -7.910 -9.171 1.00 0.00 H new TER 593 ASN A 41