USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 305 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 12 SER OG : rot 180:sc= 0.0312 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.812 K(o=0.84,f=-6.6!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -140:sc= 0.371! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc=-0.00309 X(o=-0.0031,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.0766 X(o=-0.077,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -16.9! C(o=-17!,f=-21!) USER MOD Single : B 9 SER OG : rot -103:sc= 0.686 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -3.35! C(o=-6.2!,f=-3.3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 86:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -5.321 4.121 0.420 1.00 0.00 N ATOM 30 CA VAL A 3 -5.605 5.032 -0.723 1.00 0.00 C ATOM 31 C VAL A 3 -5.353 6.476 -0.289 1.00 0.00 C ATOM 32 O VAL A 3 -4.527 7.169 -0.849 1.00 0.00 O ATOM 33 CB VAL A 3 -7.065 4.875 -1.153 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.214 5.286 -2.619 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.491 3.414 -0.989 1.00 0.00 C ATOM 0 HA VAL A 3 -4.954 4.782 -1.561 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.696 5.511 -0.532 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.254 5.174 -2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.911 6.326 -2.738 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.583 4.651 -3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.531 3.302 -1.295 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.859 2.779 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.386 3.120 0.055 1.00 0.00 H new ATOM 45 N GLU A 4 -6.059 6.937 0.708 1.00 0.00 N ATOM 46 CA GLU A 4 -5.857 8.335 1.178 1.00 0.00 C ATOM 47 C GLU A 4 -4.519 8.435 1.908 1.00 0.00 C ATOM 48 O GLU A 4 -4.011 9.511 2.146 1.00 0.00 O ATOM 49 CB GLU A 4 -6.991 8.721 2.130 1.00 0.00 C ATOM 50 CG GLU A 4 -7.803 9.867 1.524 1.00 0.00 C ATOM 51 CD GLU A 4 -8.980 10.201 2.442 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.733 10.579 3.576 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.108 10.074 1.996 1.00 0.00 O ATOM 0 H GLU A 4 -6.766 6.406 1.216 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.856 9.012 0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.636 7.861 2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.583 9.022 3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.170 10.745 1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.167 9.586 0.536 1.00 0.00 H new ATOM 60 N GLN A 5 -3.943 7.322 2.266 1.00 0.00 N ATOM 61 CA GLN A 5 -2.638 7.357 2.983 1.00 0.00 C ATOM 62 C GLN A 5 -1.505 7.511 1.970 1.00 0.00 C ATOM 63 O GLN A 5 -0.514 8.169 2.222 1.00 0.00 O ATOM 64 CB GLN A 5 -2.449 6.055 3.766 1.00 0.00 C ATOM 65 CG GLN A 5 -1.729 6.350 5.083 1.00 0.00 C ATOM 66 CD GLN A 5 -2.691 6.127 6.252 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.347 7.048 6.697 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.803 4.936 6.770 1.00 0.00 N ATOM 0 H GLN A 5 -4.319 6.390 2.093 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.626 8.200 3.674 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.417 5.594 3.964 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.872 5.344 3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.858 5.703 5.186 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.365 7.377 5.089 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.252 4.163 6.396 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.442 4.777 7.549 1.00 0.00 H new ATOM 77 N CYS A 6 -1.649 6.910 0.826 1.00 0.00 N ATOM 78 CA CYS A 6 -0.588 7.016 -0.215 1.00 0.00 C ATOM 79 C CYS A 6 -1.050 7.966 -1.315 1.00 0.00 C ATOM 80 O CYS A 6 -0.254 8.538 -2.033 1.00 0.00 O ATOM 81 CB CYS A 6 -0.320 5.635 -0.817 1.00 0.00 C ATOM 82 SG CYS A 6 -0.209 4.411 0.508 1.00 0.00 S ATOM 0 H CYS A 6 -2.458 6.347 0.564 1.00 0.00 H new ATOM 0 HA CYS A 6 0.327 7.398 0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.119 5.367 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.607 5.650 -1.391 1.00 0.00 H new ATOM 87 N CYS A 7 -2.332 8.136 -1.453 1.00 0.00 N ATOM 88 CA CYS A 7 -2.851 9.047 -2.506 1.00 0.00 C ATOM 89 C CYS A 7 -2.997 10.458 -1.931 1.00 0.00 C ATOM 90 O CYS A 7 -2.564 11.425 -2.527 1.00 0.00 O ATOM 91 CB CYS A 7 -4.201 8.528 -3.003 1.00 0.00 C ATOM 92 SG CYS A 7 -4.602 9.317 -4.580 1.00 0.00 S ATOM 0 H CYS A 7 -3.044 7.683 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.156 9.081 -3.345 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.165 7.445 -3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.978 8.741 -2.269 1.00 0.00 H new ATOM 97 N THR A 8 -3.580 10.588 -0.770 1.00 0.00 N ATOM 98 CA THR A 8 -3.717 11.942 -0.164 1.00 0.00 C ATOM 99 C THR A 8 -2.370 12.322 0.465 1.00 0.00 C ATOM 100 O THR A 8 -1.997 13.476 0.524 1.00 0.00 O ATOM 101 CB THR A 8 -4.852 11.925 0.886 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.737 13.007 0.632 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.301 12.054 2.316 1.00 0.00 C ATOM 0 H THR A 8 -3.965 9.821 -0.219 1.00 0.00 H new ATOM 0 HA THR A 8 -3.978 12.685 -0.918 1.00 0.00 H new ATOM 0 HB THR A 8 -5.374 10.972 0.806 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.460 13.001 1.294 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.127 12.038 3.027 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.628 11.222 2.523 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.757 12.993 2.413 1.00 0.00 H new ATOM 111 N SER A 9 -1.640 11.341 0.922 1.00 0.00 N ATOM 112 CA SER A 9 -0.309 11.607 1.538 1.00 0.00 C ATOM 113 C SER A 9 0.692 10.587 0.984 1.00 0.00 C ATOM 114 O SER A 9 0.706 10.312 -0.200 1.00 0.00 O ATOM 115 CB SER A 9 -0.415 11.467 3.058 1.00 0.00 C ATOM 116 OG SER A 9 0.877 11.611 3.633 1.00 0.00 O ATOM 0 H SER A 9 -1.911 10.358 0.895 1.00 0.00 H new ATOM 0 HA SER A 9 0.025 12.617 1.302 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.090 12.223 3.458 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.835 10.495 3.317 1.00 0.00 H new ATOM 0 HG SER A 9 0.984 10.966 4.363 1.00 0.00 H new ATOM 122 N ILE A 10 1.521 10.009 1.812 1.00 0.00 N ATOM 123 CA ILE A 10 2.490 9.005 1.292 1.00 0.00 C ATOM 124 C ILE A 10 2.577 7.816 2.239 1.00 0.00 C ATOM 125 O ILE A 10 2.193 7.889 3.389 1.00 0.00 O ATOM 126 CB ILE A 10 3.889 9.606 1.180 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.875 10.835 0.280 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.831 8.567 0.593 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.925 12.080 1.154 1.00 0.00 C ATOM 0 H ILE A 10 1.568 10.187 2.815 1.00 0.00 H new ATOM 0 HA ILE A 10 2.137 8.691 0.310 1.00 0.00 H new ATOM 0 HB ILE A 10 4.225 9.903 2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.727 10.816 -0.399 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.976 10.842 -0.336 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.832 8.989 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.859 7.692 1.243 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.478 8.273 -0.396 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.916 12.968 0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.059 12.095 1.815 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.837 12.069 1.751 1.00 0.00 H new ATOM 141 N CYS A 11 3.117 6.728 1.768 1.00 0.00 N ATOM 142 CA CYS A 11 3.273 5.536 2.644 1.00 0.00 C ATOM 143 C CYS A 11 4.608 4.862 2.343 1.00 0.00 C ATOM 144 O CYS A 11 5.230 5.110 1.331 1.00 0.00 O ATOM 145 CB CYS A 11 2.146 4.537 2.397 1.00 0.00 C ATOM 146 SG CYS A 11 0.610 5.426 2.049 1.00 0.00 S ATOM 0 H CYS A 11 3.457 6.613 0.813 1.00 0.00 H new ATOM 0 HA CYS A 11 3.238 5.860 3.684 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.400 3.888 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.017 3.896 3.269 1.00 0.00 H new ATOM 151 N SER A 12 5.042 4.004 3.216 1.00 0.00 N ATOM 152 CA SER A 12 6.330 3.293 2.994 1.00 0.00 C ATOM 153 C SER A 12 6.043 1.815 2.732 1.00 0.00 C ATOM 154 O SER A 12 5.157 1.233 3.323 1.00 0.00 O ATOM 155 CB SER A 12 7.211 3.430 4.237 1.00 0.00 C ATOM 156 OG SER A 12 6.822 2.455 5.195 1.00 0.00 O ATOM 0 H SER A 12 4.558 3.761 4.081 1.00 0.00 H new ATOM 0 HA SER A 12 6.847 3.726 2.138 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.260 3.297 3.971 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.113 4.431 4.658 1.00 0.00 H new ATOM 0 HG SER A 12 7.385 2.538 5.993 1.00 0.00 H new ATOM 162 N LEU A 13 6.779 1.204 1.848 1.00 0.00 N ATOM 163 CA LEU A 13 6.534 -0.235 1.555 1.00 0.00 C ATOM 164 C LEU A 13 6.373 -0.989 2.867 1.00 0.00 C ATOM 165 O LEU A 13 5.594 -1.916 2.974 1.00 0.00 O ATOM 166 CB LEU A 13 7.702 -0.813 0.750 1.00 0.00 C ATOM 167 CG LEU A 13 8.890 -1.109 1.669 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.857 -2.579 2.090 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.193 -0.827 0.922 1.00 0.00 C ATOM 0 H LEU A 13 7.536 1.636 1.318 1.00 0.00 H new ATOM 0 HA LEU A 13 5.624 -0.339 0.964 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.387 -1.727 0.246 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.001 -0.108 -0.026 1.00 0.00 H new ATOM 0 HG LEU A 13 8.830 -0.475 2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.703 -2.789 2.744 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.928 -2.785 2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.917 -3.212 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.040 -1.037 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.250 -1.462 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.220 0.220 0.619 1.00 0.00 H new ATOM 181 N TYR A 14 7.083 -0.579 3.872 1.00 0.00 N ATOM 182 CA TYR A 14 6.946 -1.251 5.189 1.00 0.00 C ATOM 183 C TYR A 14 5.471 -1.216 5.558 1.00 0.00 C ATOM 184 O TYR A 14 4.896 -2.188 6.007 1.00 0.00 O ATOM 185 CB TYR A 14 7.760 -0.494 6.240 1.00 0.00 C ATOM 186 CG TYR A 14 8.401 -1.479 7.187 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.625 -2.118 8.163 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.771 -1.753 7.087 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.222 -3.033 9.040 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.367 -2.668 7.964 1.00 0.00 C ATOM 191 CZ TYR A 14 9.593 -3.309 8.942 1.00 0.00 C ATOM 192 OH TYR A 14 10.180 -4.209 9.806 1.00 0.00 O ATOM 0 H TYR A 14 7.752 0.191 3.841 1.00 0.00 H new ATOM 0 HA TYR A 14 7.311 -2.277 5.144 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.526 0.111 5.755 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.115 0.190 6.792 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.569 -1.906 8.239 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.367 -1.259 6.334 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.625 -3.527 9.793 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.423 -2.880 7.887 1.00 0.00 H new ATOM 0 HH TYR A 14 11.135 -4.284 9.601 1.00 0.00 H new ATOM 202 N GLN A 15 4.853 -0.092 5.332 1.00 0.00 N ATOM 203 CA GLN A 15 3.406 0.049 5.624 1.00 0.00 C ATOM 204 C GLN A 15 2.626 -0.725 4.567 1.00 0.00 C ATOM 205 O GLN A 15 1.529 -1.194 4.797 1.00 0.00 O ATOM 206 CB GLN A 15 3.031 1.529 5.555 1.00 0.00 C ATOM 207 CG GLN A 15 3.643 2.272 6.742 1.00 0.00 C ATOM 208 CD GLN A 15 3.448 3.779 6.558 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.974 4.362 5.633 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.706 4.437 7.407 1.00 0.00 N ATOM 0 H GLN A 15 5.297 0.744 4.952 1.00 0.00 H new ATOM 0 HA GLN A 15 3.174 -0.339 6.616 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.388 1.961 4.620 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.947 1.640 5.564 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.174 1.945 7.670 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.705 2.039 6.822 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.264 3.947 8.185 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.568 5.441 7.293 1.00 0.00 H new ATOM 219 N LEU A 16 3.202 -0.867 3.409 1.00 0.00 N ATOM 220 CA LEU A 16 2.528 -1.612 2.319 1.00 0.00 C ATOM 221 C LEU A 16 2.589 -3.101 2.640 1.00 0.00 C ATOM 222 O LEU A 16 1.692 -3.855 2.322 1.00 0.00 O ATOM 223 CB LEU A 16 3.248 -1.327 0.994 1.00 0.00 C ATOM 224 CG LEU A 16 3.127 0.163 0.612 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.849 0.274 -0.886 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.982 0.844 1.377 1.00 0.00 C ATOM 0 H LEU A 16 4.121 -0.494 3.171 1.00 0.00 H new ATOM 0 HA LEU A 16 1.487 -1.301 2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.300 -1.600 1.081 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.822 -1.945 0.204 1.00 0.00 H new ATOM 0 HG LEU A 16 4.063 0.659 0.871 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.762 1.325 -1.163 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.668 -0.182 -1.443 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.918 -0.242 -1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.923 1.893 1.086 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.041 0.348 1.140 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.169 0.775 2.449 1.00 0.00 H new ATOM 238 N GLU A 17 3.637 -3.527 3.289 1.00 0.00 N ATOM 239 CA GLU A 17 3.747 -4.962 3.652 1.00 0.00 C ATOM 240 C GLU A 17 2.669 -5.277 4.687 1.00 0.00 C ATOM 241 O GLU A 17 2.331 -6.419 4.923 1.00 0.00 O ATOM 242 CB GLU A 17 5.130 -5.240 4.243 1.00 0.00 C ATOM 243 CG GLU A 17 6.202 -4.951 3.189 1.00 0.00 C ATOM 244 CD GLU A 17 7.428 -5.827 3.454 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.234 -5.448 4.286 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.539 -6.863 2.820 1.00 0.00 O ATOM 0 H GLU A 17 4.420 -2.942 3.582 1.00 0.00 H new ATOM 0 HA GLU A 17 3.613 -5.586 2.768 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.293 -4.618 5.123 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.196 -6.278 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.809 -5.149 2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.481 -3.898 3.218 1.00 0.00 H new ATOM 253 N ASN A 18 2.123 -4.261 5.303 1.00 0.00 N ATOM 254 CA ASN A 18 1.059 -4.495 6.321 1.00 0.00 C ATOM 255 C ASN A 18 -0.258 -4.821 5.610 1.00 0.00 C ATOM 256 O ASN A 18 -1.223 -5.226 6.227 1.00 0.00 O ATOM 257 CB ASN A 18 0.881 -3.234 7.169 1.00 0.00 C ATOM 258 CG ASN A 18 0.285 -3.611 8.527 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.793 -3.168 8.874 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.944 -4.416 9.315 1.00 0.00 N ATOM 0 H ASN A 18 2.367 -3.283 5.145 1.00 0.00 H new ATOM 0 HA ASN A 18 1.344 -5.328 6.964 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.841 -2.737 7.307 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.228 -2.528 6.657 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.555 -4.674 10.222 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.848 -4.788 9.024 1.00 0.00 H new ATOM 267 N TYR A 19 -0.305 -4.645 4.317 1.00 0.00 N ATOM 268 CA TYR A 19 -1.557 -4.943 3.566 1.00 0.00 C ATOM 269 C TYR A 19 -1.434 -6.307 2.882 1.00 0.00 C ATOM 270 O TYR A 19 -2.265 -6.687 2.081 1.00 0.00 O ATOM 271 CB TYR A 19 -1.777 -3.866 2.501 1.00 0.00 C ATOM 272 CG TYR A 19 -1.967 -2.523 3.165 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.856 -1.805 3.625 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.255 -1.993 3.315 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.033 -0.557 4.237 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.431 -0.746 3.927 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.321 -0.027 4.388 1.00 0.00 C ATOM 278 OH TYR A 19 -2.496 1.202 4.991 1.00 0.00 O ATOM 0 H TYR A 19 0.471 -4.307 3.748 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.399 -4.957 4.258 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.923 -3.830 1.825 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.651 -4.111 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.137 -2.213 3.508 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.112 -2.546 2.959 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.176 -0.004 4.592 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.424 -0.338 4.044 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.451 1.422 5.015 1.00 0.00 H new ATOM 288 N CYS A 20 -0.400 -7.043 3.185 1.00 0.00 N ATOM 289 CA CYS A 20 -0.221 -8.376 2.545 1.00 0.00 C ATOM 290 C CYS A 20 -1.287 -9.348 3.055 1.00 0.00 C ATOM 291 O CYS A 20 -1.840 -9.176 4.123 1.00 0.00 O ATOM 292 CB CYS A 20 1.169 -8.919 2.883 1.00 0.00 C ATOM 293 SG CYS A 20 2.424 -7.757 2.294 1.00 0.00 S ATOM 0 H CYS A 20 0.328 -6.778 3.848 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.322 -8.271 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.265 -9.061 3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.314 -9.895 2.419 1.00 0.00 H new ATOM 352 N ASN B 3 9.170 6.656 0.920 1.00 0.00 N ATOM 353 CA ASN B 3 7.716 6.994 0.891 1.00 0.00 C ATOM 354 C ASN B 3 7.335 7.329 -0.556 1.00 0.00 C ATOM 355 O ASN B 3 8.104 7.930 -1.281 1.00 0.00 O ATOM 356 CB ASN B 3 7.415 8.195 1.809 1.00 0.00 C ATOM 357 CG ASN B 3 8.470 8.297 2.914 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.320 7.711 3.968 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.538 9.021 2.716 1.00 0.00 N ATOM 0 HA ASN B 3 7.133 6.146 1.252 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.402 9.114 1.224 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.425 8.084 2.251 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.247 9.095 3.446 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.664 9.513 1.831 1.00 0.00 H new ATOM 366 N GLN B 4 6.167 6.939 -0.991 1.00 0.00 N ATOM 367 CA GLN B 4 5.765 7.234 -2.398 1.00 0.00 C ATOM 368 C GLN B 4 4.267 7.529 -2.463 1.00 0.00 C ATOM 369 O GLN B 4 3.462 6.844 -1.862 1.00 0.00 O ATOM 370 CB GLN B 4 6.072 6.024 -3.282 1.00 0.00 C ATOM 371 CG GLN B 4 6.630 6.503 -4.623 1.00 0.00 C ATOM 372 CD GLN B 4 7.886 5.701 -4.971 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.899 6.263 -5.335 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.860 4.399 -4.874 1.00 0.00 N ATOM 0 H GLN B 4 5.477 6.432 -0.437 1.00 0.00 H new ATOM 0 HA GLN B 4 6.322 8.102 -2.750 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.792 5.372 -2.788 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.167 5.437 -3.441 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.880 6.382 -5.405 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.867 7.566 -4.571 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.009 3.927 -4.568 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.691 3.854 -5.104 1.00 0.00 H new ATOM 383 N HIS B 5 3.890 8.543 -3.190 1.00 0.00 N ATOM 384 CA HIS B 5 2.447 8.881 -3.302 1.00 0.00 C ATOM 385 C HIS B 5 1.779 7.880 -4.246 1.00 0.00 C ATOM 386 O HIS B 5 2.113 7.795 -5.411 1.00 0.00 O ATOM 387 CB HIS B 5 2.297 10.288 -3.876 1.00 0.00 C ATOM 388 CG HIS B 5 2.420 11.310 -2.779 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.321 11.733 -2.065 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.506 11.991 -2.301 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.761 12.645 -1.186 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.092 12.836 -1.294 1.00 0.00 N ATOM 0 H HIS B 5 4.521 9.152 -3.711 1.00 0.00 H new ATOM 0 HA HIS B 5 1.980 8.839 -2.318 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.060 10.463 -4.634 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.330 10.387 -4.369 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.359 11.414 -2.182 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.521 11.884 -2.655 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.129 13.162 -0.480 1.00 0.00 H new ATOM 400 N LEU B 6 0.845 7.114 -3.755 1.00 0.00 N ATOM 401 CA LEU B 6 0.169 6.118 -4.630 1.00 0.00 C ATOM 402 C LEU B 6 -1.346 6.320 -4.564 1.00 0.00 C ATOM 403 O LEU B 6 -1.847 7.034 -3.721 1.00 0.00 O ATOM 404 CB LEU B 6 0.523 4.710 -4.153 1.00 0.00 C ATOM 405 CG LEU B 6 2.042 4.543 -4.099 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.376 3.164 -3.538 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.626 4.660 -5.506 1.00 0.00 C ATOM 0 H LEU B 6 0.522 7.135 -2.788 1.00 0.00 H new ATOM 0 HA LEU B 6 0.501 6.249 -5.660 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.094 4.533 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.091 3.970 -4.826 1.00 0.00 H new ATOM 0 HG LEU B 6 2.466 5.320 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.458 3.040 -3.498 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.962 3.070 -2.534 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.947 2.396 -4.181 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.709 4.540 -5.462 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.201 3.884 -6.142 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.386 5.640 -5.919 1.00 0.00 H new ATOM 419 N CYS B 7 -2.082 5.702 -5.449 1.00 0.00 N ATOM 420 CA CYS B 7 -3.563 5.870 -5.435 1.00 0.00 C ATOM 421 C CYS B 7 -4.245 4.574 -5.872 1.00 0.00 C ATOM 422 O CYS B 7 -4.880 3.896 -5.091 1.00 0.00 O ATOM 423 CB CYS B 7 -3.962 6.991 -6.399 1.00 0.00 C ATOM 424 SG CYS B 7 -3.234 8.556 -5.855 1.00 0.00 S ATOM 0 H CYS B 7 -1.721 5.089 -6.180 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.877 6.121 -4.422 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.624 6.753 -7.408 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.048 7.079 -6.439 1.00 0.00 H new ATOM 429 N GLY B 8 -4.137 4.245 -7.124 1.00 0.00 N ATOM 430 CA GLY B 8 -4.798 3.005 -7.637 1.00 0.00 C ATOM 431 C GLY B 8 -3.758 1.980 -8.109 1.00 0.00 C ATOM 432 O GLY B 8 -3.180 1.261 -7.317 1.00 0.00 O ATOM 0 H GLY B 8 -3.619 4.779 -7.822 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.415 2.567 -6.853 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.464 3.259 -8.462 1.00 0.00 H new ATOM 436 N SER B 9 -3.526 1.896 -9.394 1.00 0.00 N ATOM 437 CA SER B 9 -2.537 0.908 -9.916 1.00 0.00 C ATOM 438 C SER B 9 -1.261 1.013 -9.098 1.00 0.00 C ATOM 439 O SER B 9 -0.792 0.059 -8.519 1.00 0.00 O ATOM 440 CB SER B 9 -2.234 1.211 -11.384 1.00 0.00 C ATOM 441 OG SER B 9 -1.930 -0.002 -12.060 1.00 0.00 O ATOM 0 H SER B 9 -3.980 2.470 -10.104 1.00 0.00 H new ATOM 0 HA SER B 9 -2.944 -0.100 -9.838 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.091 1.697 -11.851 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.395 1.903 -11.459 1.00 0.00 H new ATOM 0 HG SER B 9 -0.962 -0.066 -12.198 1.00 0.00 H new ATOM 447 N HIS B 10 -0.706 2.178 -9.048 1.00 0.00 N ATOM 448 CA HIS B 10 0.550 2.384 -8.265 1.00 0.00 C ATOM 449 C HIS B 10 0.341 2.055 -6.777 1.00 0.00 C ATOM 450 O HIS B 10 1.266 2.114 -5.995 1.00 0.00 O ATOM 451 CB HIS B 10 1.038 3.836 -8.382 1.00 0.00 C ATOM 452 CG HIS B 10 -0.087 4.760 -8.774 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.402 4.796 -8.399 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.116 5.792 -9.667 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -2.021 5.842 -9.051 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -1.062 6.416 -9.807 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.064 3.010 -9.517 1.00 0.00 H new ATOM 0 HA HIS B 10 1.298 1.710 -8.682 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.461 4.158 -7.431 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.836 3.896 -9.122 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.044 6.047 -10.158 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.056 6.139 -8.973 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.215 7.224 -10.410 1.00 0.00 H new ATOM 464 N LEU B 11 -0.841 1.670 -6.375 1.00 0.00 N ATOM 465 CA LEU B 11 -1.050 1.308 -4.952 1.00 0.00 C ATOM 466 C LEU B 11 -1.094 -0.196 -4.906 1.00 0.00 C ATOM 467 O LEU B 11 -0.430 -0.845 -4.121 1.00 0.00 O ATOM 468 CB LEU B 11 -2.373 1.878 -4.441 1.00 0.00 C ATOM 469 CG LEU B 11 -2.100 3.120 -3.599 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.409 3.629 -3.005 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.146 2.751 -2.465 1.00 0.00 C ATOM 0 H LEU B 11 -1.665 1.592 -6.971 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.255 1.711 -4.325 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.021 2.130 -5.280 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.898 1.130 -3.846 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.656 3.896 -4.222 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.215 4.517 -2.403 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.100 3.880 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.849 2.854 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.945 3.633 -1.857 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.600 1.979 -1.844 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.211 2.377 -2.883 1.00 0.00 H new ATOM 483 N VAL B 12 -1.847 -0.747 -5.798 1.00 0.00 N ATOM 484 CA VAL B 12 -1.930 -2.209 -5.897 1.00 0.00 C ATOM 485 C VAL B 12 -0.602 -2.675 -6.461 1.00 0.00 C ATOM 486 O VAL B 12 -0.088 -3.726 -6.133 1.00 0.00 O ATOM 487 CB VAL B 12 -3.063 -2.578 -6.854 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.259 -1.660 -6.607 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.589 -2.408 -8.305 1.00 0.00 C ATOM 0 H VAL B 12 -2.416 -0.236 -6.472 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.128 -2.673 -4.931 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.354 -3.615 -6.683 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.067 -1.923 -7.290 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.601 -1.776 -5.578 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.964 -0.624 -6.776 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.399 -2.672 -8.986 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.297 -1.371 -8.473 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.735 -3.060 -8.487 1.00 0.00 H new ATOM 499 N GLU B 13 -0.037 -1.858 -7.304 1.00 0.00 N ATOM 500 CA GLU B 13 1.266 -2.195 -7.899 1.00 0.00 C ATOM 501 C GLU B 13 2.301 -2.060 -6.797 1.00 0.00 C ATOM 502 O GLU B 13 3.235 -2.833 -6.689 1.00 0.00 O ATOM 503 CB GLU B 13 1.580 -1.230 -9.046 1.00 0.00 C ATOM 504 CG GLU B 13 0.700 -1.569 -10.251 1.00 0.00 C ATOM 505 CD GLU B 13 1.214 -0.822 -11.484 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.777 0.297 -11.698 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.033 -1.382 -12.194 1.00 0.00 O ATOM 0 H GLU B 13 -0.432 -0.966 -7.603 1.00 0.00 H new ATOM 0 HA GLU B 13 1.264 -3.206 -8.306 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.403 -0.202 -8.730 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.633 -1.302 -9.319 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.712 -2.644 -10.433 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.334 -1.291 -10.049 1.00 0.00 H new ATOM 514 N ALA B 14 2.111 -1.086 -5.950 1.00 0.00 N ATOM 515 CA ALA B 14 3.039 -0.885 -4.811 1.00 0.00 C ATOM 516 C ALA B 14 2.847 -2.044 -3.836 1.00 0.00 C ATOM 517 O ALA B 14 3.794 -2.664 -3.397 1.00 0.00 O ATOM 518 CB ALA B 14 2.698 0.435 -4.117 1.00 0.00 C ATOM 0 H ALA B 14 1.344 -0.416 -6.002 1.00 0.00 H new ATOM 0 HA ALA B 14 4.073 -0.851 -5.155 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.376 0.591 -3.278 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.803 1.256 -4.826 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.671 0.400 -3.752 1.00 0.00 H new ATOM 524 N LEU B 15 1.620 -2.351 -3.508 1.00 0.00 N ATOM 525 CA LEU B 15 1.366 -3.482 -2.576 1.00 0.00 C ATOM 526 C LEU B 15 1.779 -4.778 -3.264 1.00 0.00 C ATOM 527 O LEU B 15 2.358 -5.662 -2.668 1.00 0.00 O ATOM 528 CB LEU B 15 -0.126 -3.551 -2.225 1.00 0.00 C ATOM 529 CG LEU B 15 -0.588 -2.316 -1.426 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.481 -2.780 -0.277 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.595 -1.547 -0.829 1.00 0.00 C ATOM 0 H LEU B 15 0.787 -1.868 -3.845 1.00 0.00 H new ATOM 0 HA LEU B 15 1.939 -3.337 -1.660 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.711 -3.630 -3.141 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.321 -4.453 -1.644 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.122 -1.655 -2.109 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.815 -1.915 0.296 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.347 -3.305 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.919 -3.451 0.373 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.226 -0.685 -0.274 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.151 -2.200 -0.156 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.251 -1.209 -1.631 1.00 0.00 H new ATOM 543 N TYR B 16 1.482 -4.893 -4.525 1.00 0.00 N ATOM 544 CA TYR B 16 1.860 -6.129 -5.262 1.00 0.00 C ATOM 545 C TYR B 16 3.382 -6.252 -5.283 1.00 0.00 C ATOM 546 O TYR B 16 3.926 -7.325 -5.451 1.00 0.00 O ATOM 547 CB TYR B 16 1.335 -6.060 -6.700 1.00 0.00 C ATOM 548 CG TYR B 16 1.986 -7.147 -7.520 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.816 -8.490 -7.161 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.765 -6.813 -8.634 1.00 0.00 C ATOM 551 CE1 TYR B 16 2.425 -9.500 -7.916 1.00 0.00 C ATOM 552 CE2 TYR B 16 3.375 -7.822 -9.391 1.00 0.00 C ATOM 553 CZ TYR B 16 3.207 -9.166 -9.032 1.00 0.00 C ATOM 554 OH TYR B 16 3.809 -10.159 -9.776 1.00 0.00 O ATOM 0 H TYR B 16 0.995 -4.187 -5.077 1.00 0.00 H new ATOM 0 HA TYR B 16 1.424 -6.995 -4.764 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.252 -6.180 -6.710 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.552 -5.083 -7.132 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.215 -8.747 -6.301 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.896 -5.777 -8.910 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.293 -10.536 -7.639 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.975 -7.564 -10.251 1.00 0.00 H new ATOM 0 HH TYR B 16 4.312 -9.755 -10.514 1.00 0.00 H new ATOM 564 N LEU B 17 4.070 -5.161 -5.115 1.00 0.00 N ATOM 565 CA LEU B 17 5.557 -5.217 -5.126 1.00 0.00 C ATOM 566 C LEU B 17 6.062 -5.406 -3.698 1.00 0.00 C ATOM 567 O LEU B 17 7.126 -5.945 -3.470 1.00 0.00 O ATOM 568 CB LEU B 17 6.117 -3.920 -5.712 1.00 0.00 C ATOM 569 CG LEU B 17 7.305 -4.240 -6.628 1.00 0.00 C ATOM 570 CD1 LEU B 17 6.891 -5.294 -7.657 1.00 0.00 C ATOM 571 CD2 LEU B 17 7.739 -2.970 -7.359 1.00 0.00 C ATOM 0 H LEU B 17 3.669 -4.234 -4.971 1.00 0.00 H new ATOM 0 HA LEU B 17 5.889 -6.054 -5.741 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.342 -3.398 -6.274 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.433 -3.253 -4.910 1.00 0.00 H new ATOM 0 HG LEU B 17 8.131 -4.621 -6.027 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.736 -5.520 -8.307 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.577 -6.202 -7.142 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.065 -4.912 -8.256 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.583 -3.196 -8.010 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.910 -2.593 -7.957 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.034 -2.214 -6.631 1.00 0.00 H new ATOM 583 N VAL B 18 5.301 -4.978 -2.728 1.00 0.00 N ATOM 584 CA VAL B 18 5.738 -5.151 -1.318 1.00 0.00 C ATOM 585 C VAL B 18 5.340 -6.549 -0.844 1.00 0.00 C ATOM 586 O VAL B 18 6.087 -7.230 -0.170 1.00 0.00 O ATOM 587 CB VAL B 18 5.077 -4.089 -0.434 1.00 0.00 C ATOM 588 CG1 VAL B 18 5.064 -2.748 -1.169 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.639 -4.500 -0.106 1.00 0.00 C ATOM 0 H VAL B 18 4.399 -4.518 -2.852 1.00 0.00 H new ATOM 0 HA VAL B 18 6.820 -5.036 -1.250 1.00 0.00 H new ATOM 0 HB VAL B 18 5.644 -3.996 0.492 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.594 -1.993 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.087 -2.447 -1.394 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.502 -2.848 -2.098 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.177 -3.739 0.523 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.070 -4.601 -1.030 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.645 -5.453 0.423 1.00 0.00 H new ATOM 599 N CYS B 19 4.165 -6.977 -1.200 1.00 0.00 N ATOM 600 CA CYS B 19 3.704 -8.330 -0.783 1.00 0.00 C ATOM 601 C CYS B 19 4.138 -9.359 -1.829 1.00 0.00 C ATOM 602 O CYS B 19 4.077 -10.552 -1.604 1.00 0.00 O ATOM 603 CB CYS B 19 2.180 -8.331 -0.662 1.00 0.00 C ATOM 604 SG CYS B 19 1.678 -7.078 0.544 1.00 0.00 S ATOM 0 H CYS B 19 3.500 -6.448 -1.764 1.00 0.00 H new ATOM 0 HA CYS B 19 4.144 -8.587 0.181 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.726 -8.123 -1.631 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.829 -9.315 -0.350 1.00 0.00 H new ATOM 609 N GLY B 20 4.581 -8.906 -2.968 1.00 0.00 N ATOM 610 CA GLY B 20 5.025 -9.854 -4.029 1.00 0.00 C ATOM 611 C GLY B 20 3.950 -10.918 -4.258 1.00 0.00 C ATOM 612 O GLY B 20 2.810 -10.612 -4.546 1.00 0.00 O ATOM 0 H GLY B 20 4.655 -7.918 -3.211 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.217 -9.313 -4.956 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.962 -10.328 -3.737 1.00 0.00 H new ATOM 616 N GLU B 21 4.307 -12.168 -4.135 1.00 0.00 N ATOM 617 CA GLU B 21 3.308 -13.253 -4.351 1.00 0.00 C ATOM 618 C GLU B 21 2.242 -13.198 -3.254 1.00 0.00 C ATOM 619 O GLU B 21 1.083 -13.474 -3.488 1.00 0.00 O ATOM 620 CB GLU B 21 4.013 -14.610 -4.311 1.00 0.00 C ATOM 621 CG GLU B 21 3.726 -15.373 -5.606 1.00 0.00 C ATOM 622 CD GLU B 21 3.807 -16.877 -5.343 1.00 0.00 C ATOM 623 OE1 GLU B 21 3.481 -17.283 -4.240 1.00 0.00 O ATOM 624 OE2 GLU B 21 4.196 -17.596 -6.247 1.00 0.00 O ATOM 0 H GLU B 21 5.246 -12.484 -3.894 1.00 0.00 H new ATOM 0 HA GLU B 21 2.832 -13.118 -5.322 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.087 -14.470 -4.189 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.667 -15.186 -3.453 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.737 -15.112 -5.982 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.445 -15.089 -6.375 1.00 0.00 H new ATOM 631 N ARG B 22 2.626 -12.844 -2.060 1.00 0.00 N ATOM 632 CA ARG B 22 1.633 -12.773 -0.951 1.00 0.00 C ATOM 633 C ARG B 22 0.462 -11.889 -1.380 1.00 0.00 C ATOM 634 O ARG B 22 -0.622 -11.965 -0.836 1.00 0.00 O ATOM 635 CB ARG B 22 2.295 -12.176 0.292 1.00 0.00 C ATOM 636 CG ARG B 22 2.767 -13.304 1.212 1.00 0.00 C ATOM 637 CD ARG B 22 4.093 -12.905 1.865 1.00 0.00 C ATOM 638 NE ARG B 22 4.352 -13.781 3.043 1.00 0.00 N ATOM 639 CZ ARG B 22 5.574 -14.121 3.346 1.00 0.00 C ATOM 640 NH1 ARG B 22 6.478 -13.201 3.547 1.00 0.00 N ATOM 641 NH2 ARG B 22 5.894 -15.382 3.450 1.00 0.00 N ATOM 0 H ARG B 22 3.583 -12.601 -1.803 1.00 0.00 H new ATOM 0 HA ARG B 22 1.271 -13.775 -0.720 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.140 -11.551 0.002 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.590 -11.534 0.819 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.017 -13.502 1.978 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.892 -14.225 0.642 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.907 -12.996 1.145 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.058 -11.861 2.176 1.00 0.00 H new ATOM 0 HE ARG B 22 3.574 -14.114 3.612 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.229 -12.215 3.467 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.433 -13.468 3.784 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.188 -16.102 3.294 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.850 -15.648 3.687 1.00 0.00 H new ATOM 655 N GLY B 23 0.677 -11.051 -2.353 1.00 0.00 N ATOM 656 CA GLY B 23 -0.416 -10.155 -2.825 1.00 0.00 C ATOM 657 C GLY B 23 -0.979 -9.364 -1.642 1.00 0.00 C ATOM 658 O GLY B 23 -0.372 -9.286 -0.592 1.00 0.00 O ATOM 0 H GLY B 23 1.565 -10.947 -2.844 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.037 -9.472 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.206 -10.743 -3.291 1.00 0.00 H new ATOM 662 N PHE B 24 -2.130 -8.772 -1.805 1.00 0.00 N ATOM 663 CA PHE B 24 -2.723 -7.980 -0.691 1.00 0.00 C ATOM 664 C PHE B 24 -4.226 -7.816 -0.922 1.00 0.00 C ATOM 665 O PHE B 24 -4.793 -8.393 -1.830 1.00 0.00 O ATOM 666 CB PHE B 24 -2.067 -6.599 -0.652 1.00 0.00 C ATOM 667 CG PHE B 24 -2.039 -6.028 -2.050 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.154 -6.549 -3.002 1.00 0.00 C ATOM 669 CD2 PHE B 24 -2.904 -4.983 -2.398 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.132 -6.025 -4.300 1.00 0.00 C ATOM 671 CE2 PHE B 24 -2.884 -4.458 -3.699 1.00 0.00 C ATOM 672 CZ PHE B 24 -1.998 -4.979 -4.649 1.00 0.00 C ATOM 0 H PHE B 24 -2.685 -8.802 -2.660 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.555 -8.498 0.253 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.621 -5.938 0.014 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.054 -6.674 -0.256 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.488 -7.356 -2.735 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.587 -4.581 -1.664 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.448 -6.427 -5.033 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.552 -3.653 -3.967 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.981 -4.575 -5.651 1.00 0.00 H new ATOM 682 N PHE B 25 -4.877 -7.026 -0.112 1.00 0.00 N ATOM 683 CA PHE B 25 -6.342 -6.817 -0.289 1.00 0.00 C ATOM 684 C PHE B 25 -6.586 -5.404 -0.816 1.00 0.00 C ATOM 685 O PHE B 25 -7.470 -5.169 -1.614 1.00 0.00 O ATOM 686 CB PHE B 25 -7.049 -6.996 1.057 1.00 0.00 C ATOM 687 CG PHE B 25 -8.529 -6.737 0.894 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.141 -6.900 -0.356 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.293 -6.334 1.999 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.514 -6.661 -0.501 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.666 -6.093 1.853 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.276 -6.257 0.602 1.00 0.00 C ATOM 0 H PHE B 25 -4.457 -6.516 0.665 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.735 -7.544 -1.000 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.886 -8.006 1.433 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.629 -6.311 1.793 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.554 -7.210 -1.208 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.823 -6.209 2.963 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.985 -6.789 -1.464 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.253 -5.781 2.704 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.334 -6.072 0.489 1.00 0.00 H new ATOM 702 N TYR B 26 -5.795 -4.469 -0.377 1.00 0.00 N ATOM 703 CA TYR B 26 -5.954 -3.061 -0.844 1.00 0.00 C ATOM 704 C TYR B 26 -7.395 -2.594 -0.620 1.00 0.00 C ATOM 705 O TYR B 26 -8.314 -3.034 -1.280 1.00 0.00 O ATOM 706 CB TYR B 26 -5.620 -2.981 -2.335 1.00 0.00 C ATOM 707 CG TYR B 26 -5.811 -1.565 -2.820 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.558 -0.490 -1.960 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.244 -1.329 -4.131 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.739 0.825 -2.410 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.423 -0.014 -4.582 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.172 1.062 -3.722 1.00 0.00 C ATOM 713 OH TYR B 26 -6.353 2.356 -4.165 1.00 0.00 O ATOM 0 H TYR B 26 -5.038 -4.618 0.291 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.279 -2.418 -0.279 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.591 -3.299 -2.505 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.261 -3.659 -2.899 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.223 -0.674 -0.950 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.440 -2.159 -4.793 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.545 1.655 -1.747 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.755 0.169 -5.593 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.502 2.710 -4.498 1.00 0.00 H new