USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: B 27 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 5 GLN : amide:sc= -0.0823 K(o=-0.85,f=-4.8) USER MOD Set 2.2: A 15 GLN : amide:sc= -0.765 K(o=-0.85,f=-4.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.055 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00898 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.27 K(o=-0.27,f=-1.7!) USER MOD Single : A 21 ASN : amide:sc= -0.809 K(o=-0.81,f=-7.3!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -1.64 F(o=-2.6,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc=0.000105 USER MOD Single : B 10 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-2.2!) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -0.728 F(o=-3.3,f=-0.73) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.860 3.938 6.514 1.00 0.00 N ATOM 11 CA ILE A 2 0.311 3.225 5.936 1.00 0.00 C ATOM 12 C ILE A 2 1.258 4.247 5.299 1.00 0.00 C ATOM 13 O ILE A 2 2.462 4.138 5.395 1.00 0.00 O ATOM 14 CB ILE A 2 -0.208 2.208 4.900 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.414 0.836 5.166 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.117 2.639 3.466 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.654 -0.252 4.994 1.00 0.00 C ATOM 0 HA ILE A 2 0.867 2.690 6.705 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.292 2.158 5.002 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.241 0.660 4.478 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.825 0.801 6.175 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.266 1.895 2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.349 3.603 3.261 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.197 2.726 3.348 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.211 -1.230 5.183 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.467 -0.079 5.699 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.044 -0.221 3.977 1.00 0.00 H new ATOM 29 N VAL A 3 0.718 5.237 4.648 1.00 0.00 N ATOM 30 CA VAL A 3 1.580 6.263 4.001 1.00 0.00 C ATOM 31 C VAL A 3 2.696 6.678 4.960 1.00 0.00 C ATOM 32 O VAL A 3 3.805 6.954 4.553 1.00 0.00 O ATOM 33 CB VAL A 3 0.727 7.479 3.645 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.629 8.617 3.164 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.250 7.097 2.532 1.00 0.00 C ATOM 0 H VAL A 3 -0.286 5.380 4.536 1.00 0.00 H new ATOM 0 HA VAL A 3 2.025 5.850 3.096 1.00 0.00 H new ATOM 0 HB VAL A 3 0.173 7.807 4.525 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.018 9.483 2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.329 8.886 3.955 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.184 8.294 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.862 7.961 2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.308 6.771 1.654 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.893 6.286 2.875 1.00 0.00 H new ATOM 45 N GLU A 4 2.413 6.726 6.230 1.00 0.00 N ATOM 46 CA GLU A 4 3.464 7.124 7.209 1.00 0.00 C ATOM 47 C GLU A 4 4.297 5.896 7.593 1.00 0.00 C ATOM 48 O GLU A 4 4.576 5.660 8.753 1.00 0.00 O ATOM 49 CB GLU A 4 2.804 7.705 8.459 1.00 0.00 C ATOM 50 CG GLU A 4 3.570 8.953 8.908 1.00 0.00 C ATOM 51 CD GLU A 4 3.564 9.990 7.783 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.624 9.991 7.007 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.501 10.769 7.722 1.00 0.00 O ATOM 0 H GLU A 4 1.502 6.508 6.633 1.00 0.00 H new ATOM 0 HA GLU A 4 4.113 7.876 6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.765 7.959 8.250 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.796 6.963 9.257 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.111 9.371 9.804 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.595 8.689 9.168 1.00 0.00 H new ATOM 60 N GLN A 5 4.699 5.114 6.628 1.00 0.00 N ATOM 61 CA GLN A 5 5.516 3.903 6.930 1.00 0.00 C ATOM 62 C GLN A 5 5.962 3.259 5.616 1.00 0.00 C ATOM 63 O GLN A 5 7.138 3.144 5.333 1.00 0.00 O ATOM 64 CB GLN A 5 4.675 2.902 7.725 1.00 0.00 C ATOM 65 CG GLN A 5 5.194 2.829 9.163 1.00 0.00 C ATOM 66 CD GLN A 5 4.374 1.807 9.953 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.837 0.874 9.391 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.253 1.945 11.247 1.00 0.00 N ATOM 0 H GLN A 5 4.496 5.262 5.639 1.00 0.00 H new ATOM 0 HA GLN A 5 6.389 4.188 7.517 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.628 3.205 7.720 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.724 1.918 7.259 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.247 2.547 9.167 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.125 3.809 9.635 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.703 2.728 11.721 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.708 1.270 11.783 1.00 0.00 H new ATOM 77 N CYS A 6 5.026 2.837 4.811 1.00 0.00 N ATOM 78 CA CYS A 6 5.379 2.205 3.513 1.00 0.00 C ATOM 79 C CYS A 6 5.960 3.261 2.571 1.00 0.00 C ATOM 80 O CYS A 6 6.878 2.997 1.819 1.00 0.00 O ATOM 81 CB CYS A 6 4.120 1.598 2.892 1.00 0.00 C ATOM 82 SG CYS A 6 3.662 0.099 3.798 1.00 0.00 S ATOM 0 H CYS A 6 4.026 2.904 5.000 1.00 0.00 H new ATOM 0 HA CYS A 6 6.120 1.422 3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.303 2.318 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.297 1.362 1.843 1.00 0.00 H new ATOM 87 N CYS A 7 5.439 4.458 2.608 1.00 0.00 N ATOM 88 CA CYS A 7 5.967 5.529 1.716 1.00 0.00 C ATOM 89 C CYS A 7 7.293 6.050 2.277 1.00 0.00 C ATOM 90 O CYS A 7 8.353 5.765 1.755 1.00 0.00 O ATOM 91 CB CYS A 7 4.950 6.675 1.636 1.00 0.00 C ATOM 92 SG CYS A 7 5.722 8.146 0.908 1.00 0.00 S ATOM 0 H CYS A 7 4.671 4.740 3.217 1.00 0.00 H new ATOM 0 HA CYS A 7 6.132 5.126 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.093 6.370 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.574 6.908 2.632 1.00 0.00 H new ATOM 97 N THR A 8 7.242 6.815 3.336 1.00 0.00 N ATOM 98 CA THR A 8 8.498 7.355 3.929 1.00 0.00 C ATOM 99 C THR A 8 9.567 6.260 3.957 1.00 0.00 C ATOM 100 O THR A 8 10.642 6.413 3.412 1.00 0.00 O ATOM 101 CB THR A 8 8.225 7.839 5.354 1.00 0.00 C ATOM 102 OG1 THR A 8 7.565 6.812 6.080 1.00 0.00 O ATOM 103 CG2 THR A 8 7.337 9.085 5.309 1.00 0.00 C ATOM 0 H THR A 8 6.384 7.088 3.815 1.00 0.00 H new ATOM 0 HA THR A 8 8.852 8.190 3.324 1.00 0.00 H new ATOM 0 HB THR A 8 9.167 8.084 5.843 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.390 7.118 6.994 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.142 9.430 6.324 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.842 9.872 4.749 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.393 8.842 4.821 1.00 0.00 H new ATOM 111 N SER A 9 9.278 5.155 4.584 1.00 0.00 N ATOM 112 CA SER A 9 10.275 4.049 4.644 1.00 0.00 C ATOM 113 C SER A 9 9.682 2.796 3.995 1.00 0.00 C ATOM 114 O SER A 9 8.573 2.809 3.499 1.00 0.00 O ATOM 115 CB SER A 9 10.623 3.755 6.101 1.00 0.00 C ATOM 116 OG SER A 9 11.179 4.918 6.697 1.00 0.00 O ATOM 0 H SER A 9 8.394 4.969 5.058 1.00 0.00 H new ATOM 0 HA SER A 9 11.178 4.342 4.109 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.730 3.446 6.644 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.332 2.929 6.158 1.00 0.00 H new ATOM 0 HG SER A 9 11.401 4.731 7.633 1.00 0.00 H new ATOM 122 N ILE A 10 10.410 1.713 3.996 1.00 0.00 N ATOM 123 CA ILE A 10 9.882 0.464 3.380 1.00 0.00 C ATOM 124 C ILE A 10 9.104 -0.332 4.430 1.00 0.00 C ATOM 125 O ILE A 10 9.340 -0.211 5.615 1.00 0.00 O ATOM 126 CB ILE A 10 11.044 -0.382 2.854 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.878 0.450 1.878 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.490 -1.612 2.129 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.962 -0.429 1.251 1.00 0.00 C ATOM 0 H ILE A 10 11.345 1.639 4.396 1.00 0.00 H new ATOM 0 HA ILE A 10 9.220 0.720 2.553 1.00 0.00 H new ATOM 0 HB ILE A 10 11.669 -0.701 3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.238 0.866 1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.334 1.291 2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.316 -2.216 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.893 -2.205 2.822 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.866 -1.292 1.295 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.555 0.165 0.556 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.609 -0.824 2.035 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.495 -1.256 0.715 1.00 0.00 H new ATOM 141 N CYS A 11 8.171 -1.138 4.005 1.00 0.00 N ATOM 142 CA CYS A 11 7.372 -1.936 4.978 1.00 0.00 C ATOM 143 C CYS A 11 7.219 -3.368 4.466 1.00 0.00 C ATOM 144 O CYS A 11 7.917 -3.795 3.569 1.00 0.00 O ATOM 145 CB CYS A 11 5.989 -1.302 5.132 1.00 0.00 C ATOM 146 SG CYS A 11 5.216 -1.156 3.503 1.00 0.00 S ATOM 0 H CYS A 11 7.927 -1.279 3.025 1.00 0.00 H new ATOM 0 HA CYS A 11 7.881 -1.950 5.942 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.368 -1.911 5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.076 -0.319 5.596 1.00 0.00 H new ATOM 151 N SER A 12 6.305 -4.114 5.025 1.00 0.00 N ATOM 152 CA SER A 12 6.102 -5.518 4.570 1.00 0.00 C ATOM 153 C SER A 12 4.735 -5.639 3.895 1.00 0.00 C ATOM 154 O SER A 12 3.908 -4.750 3.978 1.00 0.00 O ATOM 155 CB SER A 12 6.160 -6.457 5.775 1.00 0.00 C ATOM 156 OG SER A 12 5.579 -5.812 6.902 1.00 0.00 O ATOM 0 H SER A 12 5.689 -3.810 5.779 1.00 0.00 H new ATOM 0 HA SER A 12 6.884 -5.789 3.861 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.627 -7.382 5.556 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.194 -6.728 5.990 1.00 0.00 H new ATOM 0 HG SER A 12 5.613 -6.412 7.676 1.00 0.00 H new ATOM 162 N LEU A 13 4.486 -6.732 3.223 1.00 0.00 N ATOM 163 CA LEU A 13 3.170 -6.904 2.543 1.00 0.00 C ATOM 164 C LEU A 13 2.096 -7.243 3.578 1.00 0.00 C ATOM 165 O LEU A 13 0.939 -7.424 3.251 1.00 0.00 O ATOM 166 CB LEU A 13 3.268 -8.039 1.522 1.00 0.00 C ATOM 167 CG LEU A 13 3.183 -7.460 0.110 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.860 -6.712 -0.054 1.00 0.00 C ATOM 169 CD2 LEU A 13 4.348 -6.492 -0.112 1.00 0.00 C ATOM 0 H LEU A 13 5.136 -7.511 3.116 1.00 0.00 H new ATOM 0 HA LEU A 13 2.903 -5.977 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.207 -8.578 1.650 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.464 -8.757 1.682 1.00 0.00 H new ATOM 0 HG LEU A 13 3.236 -8.268 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.798 -6.299 -1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.030 -7.400 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.807 -5.903 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.290 -6.077 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.293 -5.684 0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.291 -7.025 0.007 1.00 0.00 H new ATOM 181 N TYR A 14 2.466 -7.330 4.826 1.00 0.00 N ATOM 182 CA TYR A 14 1.465 -7.656 5.879 1.00 0.00 C ATOM 183 C TYR A 14 0.719 -6.382 6.283 1.00 0.00 C ATOM 184 O TYR A 14 -0.406 -6.428 6.740 1.00 0.00 O ATOM 185 CB TYR A 14 2.187 -8.239 7.099 1.00 0.00 C ATOM 186 CG TYR A 14 1.249 -8.268 8.282 1.00 0.00 C ATOM 187 CD1 TYR A 14 0.030 -8.948 8.190 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.602 -7.617 9.468 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.839 -8.976 9.287 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.735 -7.644 10.565 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.485 -8.324 10.475 1.00 0.00 C ATOM 192 OH TYR A 14 -1.341 -8.350 11.558 1.00 0.00 O ATOM 0 H TYR A 14 3.419 -7.189 5.162 1.00 0.00 H new ATOM 0 HA TYR A 14 0.752 -8.386 5.496 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.539 -9.246 6.878 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.066 -7.639 7.334 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.240 -9.451 7.273 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.544 -7.093 9.537 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.781 -9.500 9.217 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.007 -7.140 11.481 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.943 -7.851 12.301 1.00 0.00 H new ATOM 202 N GLN A 15 1.336 -5.245 6.116 1.00 0.00 N ATOM 203 CA GLN A 15 0.660 -3.971 6.488 1.00 0.00 C ATOM 204 C GLN A 15 -0.453 -3.671 5.483 1.00 0.00 C ATOM 205 O GLN A 15 -1.532 -3.249 5.850 1.00 0.00 O ATOM 206 CB GLN A 15 1.680 -2.830 6.476 1.00 0.00 C ATOM 207 CG GLN A 15 2.691 -3.037 7.607 1.00 0.00 C ATOM 208 CD GLN A 15 2.104 -2.512 8.920 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.954 -2.760 9.227 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.850 -1.791 9.711 1.00 0.00 N ATOM 0 H GLN A 15 2.278 -5.143 5.738 1.00 0.00 H new ATOM 0 HA GLN A 15 0.232 -4.065 7.486 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.194 -2.798 5.516 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.173 -1.873 6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.934 -4.095 7.703 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.621 -2.516 7.378 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.815 -1.583 9.453 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.469 -1.435 10.587 1.00 0.00 H new ATOM 219 N LEU A 16 -0.204 -3.881 4.219 1.00 0.00 N ATOM 220 CA LEU A 16 -1.254 -3.601 3.202 1.00 0.00 C ATOM 221 C LEU A 16 -2.371 -4.639 3.319 1.00 0.00 C ATOM 222 O LEU A 16 -3.414 -4.513 2.711 1.00 0.00 O ATOM 223 CB LEU A 16 -0.648 -3.659 1.792 1.00 0.00 C ATOM 224 CG LEU A 16 0.593 -2.752 1.684 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.651 -2.153 0.281 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.530 -1.612 2.706 1.00 0.00 C ATOM 0 H LEU A 16 0.679 -4.233 3.849 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.661 -2.605 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.373 -4.686 1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.393 -3.350 1.059 1.00 0.00 H new ATOM 0 HG LEU A 16 1.480 -3.353 1.884 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.527 -1.509 0.196 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.717 -2.955 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.249 -1.566 0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.418 -0.987 2.609 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.360 -1.009 2.525 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.488 -2.028 3.713 1.00 0.00 H new ATOM 238 N GLU A 17 -2.165 -5.666 4.098 1.00 0.00 N ATOM 239 CA GLU A 17 -3.225 -6.700 4.251 1.00 0.00 C ATOM 240 C GLU A 17 -4.424 -6.076 4.966 1.00 0.00 C ATOM 241 O GLU A 17 -5.537 -6.553 4.868 1.00 0.00 O ATOM 242 CB GLU A 17 -2.684 -7.871 5.072 1.00 0.00 C ATOM 243 CG GLU A 17 -1.684 -8.668 4.226 1.00 0.00 C ATOM 244 CD GLU A 17 -1.647 -10.118 4.710 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.610 -10.828 4.468 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.658 -10.495 5.316 1.00 0.00 O ATOM 0 H GLU A 17 -1.312 -5.832 4.632 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.531 -7.066 3.271 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.199 -7.502 5.976 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.503 -8.516 5.390 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.971 -8.632 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.692 -8.223 4.301 1.00 0.00 H new ATOM 253 N ASN A 18 -4.201 -5.006 5.681 1.00 0.00 N ATOM 254 CA ASN A 18 -5.323 -4.338 6.400 1.00 0.00 C ATOM 255 C ASN A 18 -6.138 -3.508 5.407 1.00 0.00 C ATOM 256 O ASN A 18 -7.261 -3.126 5.674 1.00 0.00 O ATOM 257 CB ASN A 18 -4.755 -3.416 7.482 1.00 0.00 C ATOM 258 CG ASN A 18 -5.467 -3.685 8.809 1.00 0.00 C ATOM 259 OD1 ASN A 18 -6.588 -4.155 8.826 1.00 0.00 O ATOM 260 ND2 ASN A 18 -4.862 -3.402 9.930 1.00 0.00 N ATOM 0 H ASN A 18 -3.289 -4.565 5.798 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.962 -5.092 6.860 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.684 -3.584 7.592 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.886 -2.374 7.192 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.330 -3.575 10.820 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.921 -3.008 9.916 1.00 0.00 H new ATOM 267 N TYR A 19 -5.580 -3.221 4.263 1.00 0.00 N ATOM 268 CA TYR A 19 -6.320 -2.413 3.253 1.00 0.00 C ATOM 269 C TYR A 19 -7.288 -3.312 2.479 1.00 0.00 C ATOM 270 O TYR A 19 -7.954 -2.876 1.561 1.00 0.00 O ATOM 271 CB TYR A 19 -5.318 -1.772 2.288 1.00 0.00 C ATOM 272 CG TYR A 19 -4.909 -0.426 2.822 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.810 -0.326 3.677 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.628 0.723 2.467 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.429 0.921 4.180 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.244 1.972 2.971 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.146 2.069 3.828 1.00 0.00 C ATOM 278 OH TYR A 19 -3.765 3.297 4.328 1.00 0.00 O ATOM 0 H TYR A 19 -4.643 -3.511 3.984 1.00 0.00 H new ATOM 0 HA TYR A 19 -6.890 -1.632 3.756 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.443 -2.413 2.174 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.765 -1.664 1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.255 -1.211 3.949 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.478 0.646 1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.579 0.998 4.842 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.796 2.859 2.697 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.367 3.991 3.985 1.00 0.00 H new ATOM 288 N CYS A 20 -7.376 -4.564 2.844 1.00 0.00 N ATOM 289 CA CYS A 20 -8.308 -5.484 2.131 1.00 0.00 C ATOM 290 C CYS A 20 -9.582 -5.660 2.961 1.00 0.00 C ATOM 291 O CYS A 20 -9.529 -5.929 4.144 1.00 0.00 O ATOM 292 CB CYS A 20 -7.633 -6.843 1.937 1.00 0.00 C ATOM 293 SG CYS A 20 -6.163 -6.647 0.899 1.00 0.00 S ATOM 0 H CYS A 20 -6.844 -4.988 3.604 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.563 -5.063 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.355 -7.264 2.903 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.328 -7.543 1.473 1.00 0.00 H new ATOM 298 N ASN A 21 -10.726 -5.510 2.351 1.00 0.00 N ATOM 299 CA ASN A 21 -12.000 -5.671 3.111 1.00 0.00 C ATOM 300 C ASN A 21 -12.254 -7.155 3.374 1.00 0.00 C ATOM 301 O ASN A 21 -11.634 -7.969 2.711 1.00 0.00 O ATOM 302 CB ASN A 21 -13.159 -5.089 2.297 1.00 0.00 C ATOM 303 CG ASN A 21 -13.205 -5.759 0.923 1.00 0.00 C ATOM 304 OD1 ASN A 21 -12.490 -5.371 0.021 1.00 0.00 O ATOM 305 ND2 ASN A 21 -14.023 -6.758 0.724 1.00 0.00 N ATOM 306 OXT ASN A 21 -13.070 -7.452 4.233 1.00 0.00 O ATOM 0 H ASN A 21 -10.834 -5.284 1.362 1.00 0.00 H new ATOM 0 HA ASN A 21 -11.924 -5.143 4.061 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.101 -5.247 2.822 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.033 -4.012 2.184 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.061 -7.212 -0.189 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.624 -7.084 1.481 1.00 0.00 H new ATOM 366 N GLN B 4 10.887 -1.706 -1.788 1.00 0.00 N ATOM 367 CA GLN B 4 10.822 -0.368 -2.440 1.00 0.00 C ATOM 368 C GLN B 4 9.937 0.558 -1.602 1.00 0.00 C ATOM 369 O GLN B 4 9.424 0.174 -0.572 1.00 0.00 O ATOM 370 CB GLN B 4 10.229 -0.511 -3.844 1.00 0.00 C ATOM 371 CG GLN B 4 11.023 0.356 -4.823 1.00 0.00 C ATOM 372 CD GLN B 4 11.875 -0.539 -5.724 1.00 0.00 C ATOM 373 OE1 GLN B 4 11.441 -0.941 -6.785 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.079 -0.873 -5.343 1.00 0.00 N ATOM 0 HA GLN B 4 11.825 0.052 -2.514 1.00 0.00 H new ATOM 0 HB2 GLN B 4 10.259 -1.554 -4.159 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.182 -0.209 -3.841 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.343 0.956 -5.427 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.660 1.051 -4.276 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.444 -0.536 -4.452 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.654 -1.471 -5.936 1.00 0.00 H new ATOM 383 N HIS B 5 9.754 1.773 -2.038 1.00 0.00 N ATOM 384 CA HIS B 5 8.901 2.719 -1.265 1.00 0.00 C ATOM 385 C HIS B 5 7.530 2.830 -1.933 1.00 0.00 C ATOM 386 O HIS B 5 7.384 2.592 -3.114 1.00 0.00 O ATOM 387 CB HIS B 5 9.570 4.095 -1.224 1.00 0.00 C ATOM 388 CG HIS B 5 10.707 4.068 -0.242 1.00 0.00 C ATOM 389 ND1 HIS B 5 12.006 4.503 -0.329 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 10.571 3.529 1.027 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 12.668 4.238 0.867 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 11.758 3.651 1.648 1.00 0.00 N flip ATOM 0 H HIS B 5 10.157 2.152 -2.895 1.00 0.00 H new ATOM 0 HA HIS B 5 8.777 2.350 -0.247 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.937 4.363 -2.215 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.844 4.856 -0.936 1.00 0.00 H new ATOM 0 HD1 HIS B 5 12.423 4.952 -1.145 1.00 0.00 H new ATOM 0 HD2 HIS B 5 9.675 3.091 1.442 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.697 4.460 1.111 1.00 0.00 H new ATOM 400 N LEU B 6 6.525 3.186 -1.183 1.00 0.00 N ATOM 401 CA LEU B 6 5.161 3.308 -1.774 1.00 0.00 C ATOM 402 C LEU B 6 4.609 4.708 -1.505 1.00 0.00 C ATOM 403 O LEU B 6 3.972 4.951 -0.500 1.00 0.00 O ATOM 404 CB LEU B 6 4.241 2.265 -1.138 1.00 0.00 C ATOM 405 CG LEU B 6 4.959 0.918 -1.083 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.060 -0.117 -0.404 1.00 0.00 C ATOM 407 CD2 LEU B 6 5.284 0.458 -2.505 1.00 0.00 C ATOM 0 H LEU B 6 6.588 3.398 -0.187 1.00 0.00 H new ATOM 0 HA LEU B 6 5.213 3.142 -2.850 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.957 2.579 -0.134 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.321 2.175 -1.716 1.00 0.00 H new ATOM 0 HG LEU B 6 5.882 1.022 -0.513 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.575 -1.077 -0.366 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.829 0.211 0.609 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.135 -0.223 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.797 -0.503 -2.468 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.360 0.355 -3.074 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.927 1.194 -2.987 1.00 0.00 H new ATOM 419 N CYS B 7 4.850 5.632 -2.395 1.00 0.00 N ATOM 420 CA CYS B 7 4.339 7.015 -2.187 1.00 0.00 C ATOM 421 C CYS B 7 3.431 7.405 -3.353 1.00 0.00 C ATOM 422 O CYS B 7 3.686 7.065 -4.491 1.00 0.00 O ATOM 423 CB CYS B 7 5.519 7.982 -2.106 1.00 0.00 C ATOM 424 SG CYS B 7 6.625 7.468 -0.767 1.00 0.00 S ATOM 0 H CYS B 7 5.378 5.488 -3.256 1.00 0.00 H new ATOM 0 HA CYS B 7 3.769 7.059 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.058 7.996 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.161 8.996 -1.928 1.00 0.00 H new ATOM 429 N GLY B 8 2.370 8.115 -3.081 1.00 0.00 N ATOM 430 CA GLY B 8 1.443 8.521 -4.176 1.00 0.00 C ATOM 431 C GLY B 8 0.600 7.318 -4.600 1.00 0.00 C ATOM 432 O GLY B 8 0.124 6.561 -3.778 1.00 0.00 O ATOM 0 H GLY B 8 2.105 8.431 -2.148 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.797 9.331 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.010 8.899 -5.026 1.00 0.00 H new ATOM 436 N SER B 9 0.413 7.134 -5.877 1.00 0.00 N ATOM 437 CA SER B 9 -0.398 5.976 -6.349 1.00 0.00 C ATOM 438 C SER B 9 0.429 4.693 -6.236 1.00 0.00 C ATOM 439 O SER B 9 -0.074 3.603 -6.422 1.00 0.00 O ATOM 440 CB SER B 9 -0.801 6.198 -7.807 1.00 0.00 C ATOM 441 OG SER B 9 0.361 6.471 -8.578 1.00 0.00 O ATOM 0 H SER B 9 0.785 7.734 -6.613 1.00 0.00 H new ATOM 0 HA SER B 9 -1.294 5.884 -5.735 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.310 5.315 -8.194 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.503 7.028 -7.880 1.00 0.00 H new ATOM 0 HG SER B 9 0.107 6.612 -9.514 1.00 0.00 H new ATOM 447 N HIS B 10 1.693 4.816 -5.934 1.00 0.00 N ATOM 448 CA HIS B 10 2.550 3.604 -5.810 1.00 0.00 C ATOM 449 C HIS B 10 1.975 2.679 -4.737 1.00 0.00 C ATOM 450 O HIS B 10 1.933 1.476 -4.899 1.00 0.00 O ATOM 451 CB HIS B 10 3.970 4.021 -5.419 1.00 0.00 C ATOM 452 CG HIS B 10 4.500 5.003 -6.426 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.794 5.348 -7.567 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.669 5.722 -6.478 1.00 0.00 C ATOM 455 CE1 HIS B 10 4.535 6.238 -8.250 1.00 0.00 C ATOM 456 NE2 HIS B 10 5.688 6.501 -7.630 1.00 0.00 N ATOM 0 H HIS B 10 2.168 5.703 -5.768 1.00 0.00 H new ATOM 0 HA HIS B 10 2.576 3.079 -6.765 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.968 4.469 -4.425 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.618 3.146 -5.373 1.00 0.00 H new ATOM 0 HD2 HIS B 10 6.454 5.688 -5.737 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.234 6.686 -9.186 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.425 7.137 -7.936 1.00 0.00 H new ATOM 464 N LEU B 11 1.531 3.229 -3.638 1.00 0.00 N ATOM 465 CA LEU B 11 0.962 2.372 -2.562 1.00 0.00 C ATOM 466 C LEU B 11 -0.337 1.732 -3.050 1.00 0.00 C ATOM 467 O LEU B 11 -0.638 0.600 -2.730 1.00 0.00 O ATOM 468 CB LEU B 11 0.679 3.221 -1.320 1.00 0.00 C ATOM 469 CG LEU B 11 1.205 2.494 -0.084 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.762 3.515 0.914 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.065 1.702 0.567 1.00 0.00 C ATOM 0 H LEU B 11 1.538 4.230 -3.441 1.00 0.00 H new ATOM 0 HA LEU B 11 1.679 1.591 -2.309 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.158 4.196 -1.414 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.392 3.400 -1.223 1.00 0.00 H new ATOM 0 HG LEU B 11 2.000 1.808 -0.376 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.137 2.995 1.795 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.575 4.073 0.449 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.971 4.205 1.209 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.440 1.183 1.449 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.732 2.385 0.860 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.324 0.974 -0.144 1.00 0.00 H new ATOM 483 N VAL B 12 -1.107 2.440 -3.830 1.00 0.00 N ATOM 484 CA VAL B 12 -2.375 1.853 -4.338 1.00 0.00 C ATOM 485 C VAL B 12 -2.037 0.661 -5.232 1.00 0.00 C ATOM 486 O VAL B 12 -2.843 -0.224 -5.440 1.00 0.00 O ATOM 487 CB VAL B 12 -3.145 2.904 -5.144 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.258 2.222 -5.941 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.760 3.923 -4.183 1.00 0.00 C ATOM 0 H VAL B 12 -0.913 3.394 -4.135 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.995 1.527 -3.503 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.465 3.409 -5.830 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.806 2.970 -6.514 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.822 1.490 -6.622 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.940 1.719 -5.256 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.309 4.674 -4.751 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.441 3.415 -3.500 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.969 4.408 -3.612 1.00 0.00 H new ATOM 499 N GLU B 13 -0.838 0.625 -5.754 1.00 0.00 N ATOM 500 CA GLU B 13 -0.435 -0.514 -6.625 1.00 0.00 C ATOM 501 C GLU B 13 -0.189 -1.745 -5.750 1.00 0.00 C ATOM 502 O GLU B 13 -0.324 -2.869 -6.189 1.00 0.00 O ATOM 503 CB GLU B 13 0.850 -0.156 -7.376 1.00 0.00 C ATOM 504 CG GLU B 13 0.533 0.857 -8.480 1.00 0.00 C ATOM 505 CD GLU B 13 0.482 0.140 -9.831 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.169 -1.038 -9.844 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.755 0.785 -10.831 1.00 0.00 O ATOM 0 H GLU B 13 -0.121 1.337 -5.613 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.225 -0.724 -7.346 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.583 0.261 -6.685 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.293 -1.053 -7.808 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.421 1.344 -8.278 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.292 1.639 -8.500 1.00 0.00 H new ATOM 514 N ALA B 14 0.168 -1.535 -4.512 1.00 0.00 N ATOM 515 CA ALA B 14 0.419 -2.686 -3.600 1.00 0.00 C ATOM 516 C ALA B 14 -0.815 -2.911 -2.723 1.00 0.00 C ATOM 517 O ALA B 14 -0.920 -3.899 -2.025 1.00 0.00 O ATOM 518 CB ALA B 14 1.626 -2.381 -2.711 1.00 0.00 C ATOM 0 H ALA B 14 0.297 -0.614 -4.093 1.00 0.00 H new ATOM 0 HA ALA B 14 0.621 -3.581 -4.188 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.809 -3.224 -2.044 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.504 -2.214 -3.335 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.426 -1.487 -2.120 1.00 0.00 H new ATOM 524 N LEU B 15 -1.750 -2.000 -2.754 1.00 0.00 N ATOM 525 CA LEU B 15 -2.975 -2.160 -1.924 1.00 0.00 C ATOM 526 C LEU B 15 -3.977 -3.047 -2.665 1.00 0.00 C ATOM 527 O LEU B 15 -4.577 -3.934 -2.093 1.00 0.00 O ATOM 528 CB LEU B 15 -3.607 -0.789 -1.666 1.00 0.00 C ATOM 529 CG LEU B 15 -2.776 -0.032 -0.627 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.423 1.325 -0.348 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.719 -0.845 0.669 1.00 0.00 C ATOM 0 H LEU B 15 -1.717 -1.152 -3.319 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.709 -2.620 -0.973 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.656 -0.219 -2.594 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.631 -0.909 -1.311 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.766 0.118 -1.008 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.832 1.865 0.392 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.466 1.904 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.433 1.175 0.034 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.128 -0.307 1.410 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.729 -0.994 1.050 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.259 -1.813 0.471 1.00 0.00 H new ATOM 543 N HIS B 16 -4.164 -2.811 -3.936 1.00 0.00 N ATOM 544 CA HIS B 16 -5.129 -3.637 -4.714 1.00 0.00 C ATOM 545 C HIS B 16 -4.536 -5.030 -4.951 1.00 0.00 C ATOM 546 O HIS B 16 -5.236 -6.022 -4.953 1.00 0.00 O ATOM 547 CB HIS B 16 -5.427 -2.946 -6.054 1.00 0.00 C ATOM 548 CG HIS B 16 -4.371 -3.290 -7.070 1.00 0.00 C ATOM 549 ND1 HIS B 16 -3.023 -3.048 -7.107 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -4.666 -3.977 -8.238 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -2.482 -3.574 -8.278 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -3.516 -4.122 -8.923 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.690 -2.082 -4.468 1.00 0.00 H new ATOM 0 HA HIS B 16 -6.059 -3.742 -4.156 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -6.406 -3.255 -6.420 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.466 -1.866 -5.912 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -5.640 -4.331 -8.542 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -1.450 -3.545 -8.596 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -3.443 -4.593 -9.825 1.00 0.00 H new ATOM 560 N LEU B 17 -3.249 -5.109 -5.155 1.00 0.00 N ATOM 561 CA LEU B 17 -2.615 -6.434 -5.394 1.00 0.00 C ATOM 562 C LEU B 17 -2.825 -7.327 -4.169 1.00 0.00 C ATOM 563 O LEU B 17 -3.077 -8.509 -4.287 1.00 0.00 O ATOM 564 CB LEU B 17 -1.115 -6.239 -5.631 1.00 0.00 C ATOM 565 CG LEU B 17 -0.446 -7.602 -5.812 1.00 0.00 C ATOM 566 CD1 LEU B 17 -1.164 -8.379 -6.917 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.019 -7.397 -6.202 1.00 0.00 C ATOM 0 H LEU B 17 -2.611 -4.313 -5.166 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.066 -6.904 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.953 -5.622 -6.515 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.668 -5.712 -4.788 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.501 -8.164 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.688 -9.351 -7.047 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.209 -8.521 -6.642 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.107 -7.820 -7.851 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.500 -8.366 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.072 -6.837 -7.136 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.530 -6.841 -5.416 1.00 0.00 H new ATOM 579 N VAL B 18 -2.723 -6.767 -2.997 1.00 0.00 N ATOM 580 CA VAL B 18 -2.912 -7.580 -1.762 1.00 0.00 C ATOM 581 C VAL B 18 -4.376 -8.020 -1.653 1.00 0.00 C ATOM 582 O VAL B 18 -4.677 -9.080 -1.144 1.00 0.00 O ATOM 583 CB VAL B 18 -2.543 -6.734 -0.541 1.00 0.00 C ATOM 584 CG1 VAL B 18 -2.763 -7.554 0.731 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.072 -6.322 -0.635 1.00 0.00 C ATOM 0 H VAL B 18 -2.517 -5.781 -2.840 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.273 -8.462 -1.806 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.170 -5.843 -0.511 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -2.501 -6.953 1.601 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.810 -7.850 0.797 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.135 -8.445 0.703 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.807 -5.719 0.234 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.446 -7.214 -0.663 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.915 -5.739 -1.543 1.00 0.00 H new ATOM 595 N CYS B 19 -5.288 -7.214 -2.126 1.00 0.00 N ATOM 596 CA CYS B 19 -6.728 -7.588 -2.045 1.00 0.00 C ATOM 597 C CYS B 19 -7.172 -8.223 -3.367 1.00 0.00 C ATOM 598 O CYS B 19 -7.363 -9.421 -3.455 1.00 0.00 O ATOM 599 CB CYS B 19 -7.562 -6.336 -1.767 1.00 0.00 C ATOM 600 SG CYS B 19 -6.728 -5.323 -0.520 1.00 0.00 S ATOM 0 H CYS B 19 -5.098 -6.313 -2.565 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.872 -8.307 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.697 -5.764 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.555 -6.617 -1.418 1.00 0.00 H new ATOM 605 N GLY B 20 -7.335 -7.437 -4.395 1.00 0.00 N ATOM 606 CA GLY B 20 -7.764 -8.006 -5.705 1.00 0.00 C ATOM 607 C GLY B 20 -9.199 -7.573 -6.010 1.00 0.00 C ATOM 608 O GLY B 20 -9.510 -6.398 -6.044 1.00 0.00 O ATOM 0 H GLY B 20 -7.190 -6.427 -4.386 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.096 -7.667 -6.496 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.700 -9.094 -5.678 1.00 0.00 H new ATOM 612 N GLU B 21 -10.076 -8.512 -6.232 1.00 0.00 N ATOM 613 CA GLU B 21 -11.489 -8.155 -6.538 1.00 0.00 C ATOM 614 C GLU B 21 -12.135 -7.530 -5.299 1.00 0.00 C ATOM 615 O GLU B 21 -12.877 -6.573 -5.392 1.00 0.00 O ATOM 616 CB GLU B 21 -12.258 -9.415 -6.935 1.00 0.00 C ATOM 617 CG GLU B 21 -13.736 -9.068 -7.144 1.00 0.00 C ATOM 618 CD GLU B 21 -13.956 -8.622 -8.590 1.00 0.00 C ATOM 619 OE1 GLU B 21 -13.061 -8.823 -9.394 1.00 0.00 O ATOM 620 OE2 GLU B 21 -15.015 -8.084 -8.868 1.00 0.00 O ATOM 0 H GLU B 21 -9.875 -9.512 -6.215 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.515 -7.441 -7.361 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.840 -9.836 -7.849 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.158 -10.174 -6.159 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.359 -9.934 -6.921 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -14.035 -8.275 -6.458 1.00 0.00 H new ATOM 627 N ARG B 22 -11.858 -8.062 -4.139 1.00 0.00 N ATOM 628 CA ARG B 22 -12.459 -7.494 -2.901 1.00 0.00 C ATOM 629 C ARG B 22 -12.369 -5.969 -2.948 1.00 0.00 C ATOM 630 O ARG B 22 -13.366 -5.277 -2.873 1.00 0.00 O ATOM 631 CB ARG B 22 -11.698 -8.008 -1.678 1.00 0.00 C ATOM 632 CG ARG B 22 -12.049 -9.478 -1.439 1.00 0.00 C ATOM 633 CD ARG B 22 -10.773 -10.323 -1.482 1.00 0.00 C ATOM 634 NE ARG B 22 -10.398 -10.728 -0.099 1.00 0.00 N ATOM 635 CZ ARG B 22 -9.536 -11.690 0.092 1.00 0.00 C ATOM 636 NH1 ARG B 22 -8.994 -12.300 -0.929 1.00 0.00 N ATOM 637 NH2 ARG B 22 -9.213 -12.046 1.305 1.00 0.00 N ATOM 0 H ARG B 22 -11.243 -8.863 -3.997 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.503 -7.799 -2.833 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.624 -7.900 -1.833 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.955 -7.414 -0.801 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.541 -9.593 -0.473 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.752 -9.823 -2.198 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -10.930 -11.206 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -9.963 -9.754 -1.938 1.00 0.00 H new ATOM 0 HE ARG B 22 -10.816 -10.253 0.701 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -9.244 -12.025 -1.879 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -8.321 -13.051 -0.776 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -9.634 -11.573 2.105 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -8.540 -12.798 1.454 1.00 0.00 H new ATOM 651 N GLY B 23 -11.185 -5.440 -3.073 1.00 0.00 N ATOM 652 CA GLY B 23 -11.034 -3.959 -3.126 1.00 0.00 C ATOM 653 C GLY B 23 -10.307 -3.475 -1.871 1.00 0.00 C ATOM 654 O GLY B 23 -10.071 -4.230 -0.948 1.00 0.00 O ATOM 0 H GLY B 23 -10.315 -5.968 -3.141 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.475 -3.671 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.013 -3.485 -3.197 1.00 0.00 H new ATOM 658 N PHE B 24 -9.948 -2.222 -1.829 1.00 0.00 N ATOM 659 CA PHE B 24 -9.235 -1.692 -0.634 1.00 0.00 C ATOM 660 C PHE B 24 -9.653 -0.241 -0.395 1.00 0.00 C ATOM 661 O PHE B 24 -10.050 0.461 -1.305 1.00 0.00 O ATOM 662 CB PHE B 24 -7.726 -1.757 -0.873 1.00 0.00 C ATOM 663 CG PHE B 24 -7.399 -1.102 -2.190 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.560 -1.820 -3.378 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.935 0.219 -2.226 1.00 0.00 C ATOM 666 CE1 PHE B 24 -7.261 -1.219 -4.606 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.633 0.822 -3.454 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.798 0.101 -4.643 1.00 0.00 C ATOM 0 H PHE B 24 -10.118 -1.542 -2.571 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.490 -2.292 0.240 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.197 -1.255 -0.063 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.392 -2.794 -0.877 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.915 -2.839 -3.348 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.810 0.773 -1.307 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.387 -1.773 -5.524 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.274 1.840 -3.484 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.567 0.565 -5.591 1.00 0.00 H new ATOM 678 N PHE B 25 -9.563 0.217 0.824 1.00 0.00 N ATOM 679 CA PHE B 25 -9.952 1.628 1.118 1.00 0.00 C ATOM 680 C PHE B 25 -8.691 2.469 1.302 1.00 0.00 C ATOM 681 O PHE B 25 -8.241 2.703 2.405 1.00 0.00 O ATOM 682 CB PHE B 25 -10.801 1.690 2.396 1.00 0.00 C ATOM 683 CG PHE B 25 -10.523 0.488 3.270 1.00 0.00 C ATOM 684 CD1 PHE B 25 -9.251 0.305 3.826 1.00 0.00 C ATOM 685 CD2 PHE B 25 -11.538 -0.442 3.525 1.00 0.00 C ATOM 686 CE1 PHE B 25 -8.994 -0.807 4.636 1.00 0.00 C ATOM 687 CE2 PHE B 25 -11.282 -1.554 4.335 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.010 -1.736 4.891 1.00 0.00 C ATOM 0 H PHE B 25 -9.238 -0.322 1.627 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.539 2.017 0.286 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.579 2.606 2.944 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -11.859 1.722 2.136 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.468 1.022 3.630 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -12.519 -0.301 3.096 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -8.013 -0.948 5.064 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.065 -2.271 4.531 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.812 -2.594 5.517 1.00 0.00 H new ATOM 698 N TYR B 26 -8.115 2.931 0.226 1.00 0.00 N ATOM 699 CA TYR B 26 -6.884 3.758 0.339 1.00 0.00 C ATOM 700 C TYR B 26 -7.241 5.111 0.957 1.00 0.00 C ATOM 701 O TYR B 26 -8.398 5.423 1.158 1.00 0.00 O ATOM 702 CB TYR B 26 -6.285 3.968 -1.056 1.00 0.00 C ATOM 703 CG TYR B 26 -4.887 4.535 -0.936 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.009 4.040 0.039 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.467 5.553 -1.800 1.00 0.00 C ATOM 706 CE1 TYR B 26 -2.715 4.563 0.147 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.173 6.076 -1.691 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.298 5.580 -0.718 1.00 0.00 C ATOM 709 OH TYR B 26 -1.022 6.097 -0.611 1.00 0.00 O ATOM 0 H TYR B 26 -8.445 2.771 -0.726 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.155 3.252 0.972 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.258 3.022 -1.596 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.914 4.646 -1.633 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.331 3.255 0.707 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.142 5.935 -2.551 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.039 4.181 0.898 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.850 6.862 -2.358 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.894 6.795 -1.287 1.00 0.00 H new ATOM 719 N THR B 27 -6.261 5.920 1.257 1.00 0.00 N ATOM 720 CA THR B 27 -6.559 7.251 1.857 1.00 0.00 C ATOM 721 C THR B 27 -5.956 8.369 0.995 1.00 0.00 C ATOM 722 O THR B 27 -5.305 9.255 1.512 1.00 0.00 O ATOM 723 CB THR B 27 -5.961 7.319 3.264 1.00 0.00 C ATOM 724 OG1 THR B 27 -6.390 6.189 4.014 1.00 0.00 O ATOM 725 CG2 THR B 27 -6.426 8.601 3.958 1.00 0.00 C ATOM 0 H THR B 27 -5.272 5.718 1.113 1.00 0.00 H new ATOM 0 HA THR B 27 -7.640 7.383 1.906 1.00 0.00 H new ATOM 0 HB THR B 27 -4.873 7.320 3.197 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.007 6.230 4.915 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.999 8.648 4.960 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.097 9.466 3.383 1.00 0.00 H new ATOM 0 HG23 THR B 27 -7.514 8.604 4.027 1.00 0.00 H new