USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 262 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 8 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00166 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.04 K(o=-1,f=-3.8!) USER MOD Single : A 18 ASN : amide:sc= -0.222 K(o=-0.22,f=-2.2!) USER MOD Single : A 19 TYR OH : rot 165:sc= -6.43! USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 26:sc= -3.21! USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 3.369 6.793 -2.287 1.00 0.00 N ATOM 78 CA CYS A 6 4.127 5.533 -2.537 1.00 0.00 C ATOM 79 C CYS A 6 3.643 4.904 -3.837 1.00 0.00 C ATOM 80 O CYS A 6 2.704 4.134 -3.853 1.00 0.00 O ATOM 81 CB CYS A 6 3.908 4.543 -1.392 1.00 0.00 C ATOM 82 SG CYS A 6 5.345 4.563 -0.290 1.00 0.00 S ATOM 0 HA CYS A 6 5.189 5.769 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.008 4.806 -0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.755 3.540 -1.789 1.00 0.00 H new ATOM 87 N CYS A 7 4.278 5.224 -4.926 1.00 0.00 N ATOM 88 CA CYS A 7 3.852 4.645 -6.227 1.00 0.00 C ATOM 89 C CYS A 7 4.998 4.751 -7.239 1.00 0.00 C ATOM 90 O CYS A 7 5.178 3.889 -8.077 1.00 0.00 O ATOM 91 CB CYS A 7 2.631 5.410 -6.740 1.00 0.00 C ATOM 92 SG CYS A 7 1.130 4.714 -6.002 1.00 0.00 S ATOM 0 H CYS A 7 5.073 5.861 -4.972 1.00 0.00 H new ATOM 0 HA CYS A 7 3.593 3.594 -6.095 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.718 6.467 -6.487 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.578 5.346 -7.827 1.00 0.00 H new ATOM 97 N THR A 8 5.782 5.792 -7.163 1.00 0.00 N ATOM 98 CA THR A 8 6.913 5.944 -8.108 1.00 0.00 C ATOM 99 C THR A 8 8.068 6.659 -7.405 1.00 0.00 C ATOM 100 O THR A 8 8.212 7.862 -7.494 1.00 0.00 O ATOM 101 CB THR A 8 6.466 6.756 -9.324 1.00 0.00 C ATOM 102 OG1 THR A 8 5.144 6.378 -9.683 1.00 0.00 O ATOM 103 CG2 THR A 8 7.412 6.486 -10.495 1.00 0.00 C ATOM 0 H THR A 8 5.683 6.545 -6.482 1.00 0.00 H new ATOM 0 HA THR A 8 7.243 4.960 -8.440 1.00 0.00 H new ATOM 0 HB THR A 8 6.487 7.818 -9.081 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.855 6.898 -10.461 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.093 7.065 -11.362 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.426 6.776 -10.218 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.393 5.424 -10.741 1.00 0.00 H new ATOM 111 N SER A 9 8.893 5.927 -6.707 1.00 0.00 N ATOM 112 CA SER A 9 10.036 6.560 -6.000 1.00 0.00 C ATOM 113 C SER A 9 10.705 5.529 -5.088 1.00 0.00 C ATOM 114 O SER A 9 11.885 5.265 -5.201 1.00 0.00 O ATOM 115 CB SER A 9 9.532 7.735 -5.162 1.00 0.00 C ATOM 116 OG SER A 9 10.279 7.805 -3.954 1.00 0.00 O ATOM 0 H SER A 9 8.822 4.915 -6.597 1.00 0.00 H new ATOM 0 HA SER A 9 10.760 6.922 -6.730 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.634 8.665 -5.721 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.472 7.611 -4.941 1.00 0.00 H new ATOM 0 HG SER A 9 9.959 8.558 -3.415 1.00 0.00 H new ATOM 122 N ILE A 10 9.960 4.944 -4.187 1.00 0.00 N ATOM 123 CA ILE A 10 10.547 3.929 -3.267 1.00 0.00 C ATOM 124 C ILE A 10 9.579 3.693 -2.098 1.00 0.00 C ATOM 125 O ILE A 10 9.157 4.617 -1.432 1.00 0.00 O ATOM 126 CB ILE A 10 11.918 4.429 -2.759 1.00 0.00 C ATOM 127 CG1 ILE A 10 13.033 3.722 -3.534 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.098 4.137 -1.262 1.00 0.00 C ATOM 129 CD1 ILE A 10 14.190 4.694 -3.764 1.00 0.00 C ATOM 0 H ILE A 10 8.966 5.127 -4.049 1.00 0.00 H new ATOM 0 HA ILE A 10 10.699 2.985 -3.791 1.00 0.00 H new ATOM 0 HB ILE A 10 11.964 5.507 -2.913 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.381 2.851 -2.978 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.653 3.360 -4.489 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.072 4.501 -0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.314 4.640 -0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.036 3.062 -1.091 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.984 4.191 -4.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.837 5.551 -4.337 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.576 5.034 -2.803 1.00 0.00 H new ATOM 141 N CYS A 11 9.232 2.460 -1.843 1.00 0.00 N ATOM 142 CA CYS A 11 8.300 2.163 -0.718 1.00 0.00 C ATOM 143 C CYS A 11 8.663 0.806 -0.109 1.00 0.00 C ATOM 144 O CYS A 11 9.012 -0.124 -0.810 1.00 0.00 O ATOM 145 CB CYS A 11 6.863 2.120 -1.243 1.00 0.00 C ATOM 146 SG CYS A 11 5.721 2.610 0.075 1.00 0.00 S ATOM 0 H CYS A 11 9.554 1.645 -2.366 1.00 0.00 H new ATOM 0 HA CYS A 11 8.383 2.940 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.757 2.789 -2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.622 1.116 -1.592 1.00 0.00 H new ATOM 151 N SER A 12 8.592 0.684 1.188 1.00 0.00 N ATOM 152 CA SER A 12 8.940 -0.616 1.832 1.00 0.00 C ATOM 153 C SER A 12 7.788 -1.071 2.732 1.00 0.00 C ATOM 154 O SER A 12 6.744 -0.452 2.781 1.00 0.00 O ATOM 155 CB SER A 12 10.206 -0.444 2.672 1.00 0.00 C ATOM 156 OG SER A 12 11.309 -1.011 1.979 1.00 0.00 O ATOM 0 H SER A 12 8.309 1.425 1.829 1.00 0.00 H new ATOM 0 HA SER A 12 9.112 -1.367 1.061 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.387 0.613 2.865 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.082 -0.928 3.641 1.00 0.00 H new ATOM 0 HG SER A 12 12.124 -0.897 2.512 1.00 0.00 H new ATOM 162 N LEU A 13 7.971 -2.150 3.443 1.00 0.00 N ATOM 163 CA LEU A 13 6.888 -2.648 4.338 1.00 0.00 C ATOM 164 C LEU A 13 6.469 -1.539 5.305 1.00 0.00 C ATOM 165 O LEU A 13 5.387 -1.559 5.856 1.00 0.00 O ATOM 166 CB LEU A 13 7.401 -3.850 5.133 1.00 0.00 C ATOM 167 CG LEU A 13 6.536 -5.073 4.827 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.087 -5.794 3.595 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.558 -6.023 6.026 1.00 0.00 C ATOM 0 H LEU A 13 8.824 -2.709 3.443 1.00 0.00 H new ATOM 0 HA LEU A 13 6.029 -2.946 3.737 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.440 -4.053 4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.375 -3.631 6.200 1.00 0.00 H new ATOM 0 HG LEU A 13 5.512 -4.755 4.632 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.470 -6.666 3.377 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.073 -5.117 2.741 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.111 -6.113 3.788 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.942 -6.896 5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.582 -6.341 6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.165 -5.510 6.904 1.00 0.00 H new ATOM 181 N TYR A 14 7.323 -0.577 5.520 1.00 0.00 N ATOM 182 CA TYR A 14 6.986 0.530 6.453 1.00 0.00 C ATOM 183 C TYR A 14 5.627 1.133 6.087 1.00 0.00 C ATOM 184 O TYR A 14 4.997 1.793 6.889 1.00 0.00 O ATOM 185 CB TYR A 14 8.065 1.611 6.365 1.00 0.00 C ATOM 186 CG TYR A 14 9.425 0.956 6.346 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.790 0.073 7.372 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.322 1.228 5.303 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.050 -0.538 7.353 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.582 0.616 5.286 1.00 0.00 C ATOM 191 CZ TYR A 14 11.946 -0.267 6.311 1.00 0.00 C ATOM 192 OH TYR A 14 13.187 -0.871 6.295 1.00 0.00 O ATOM 0 H TYR A 14 8.244 -0.511 5.086 1.00 0.00 H new ATOM 0 HA TYR A 14 6.937 0.139 7.469 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.924 2.210 5.465 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.987 2.289 7.215 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.100 -0.136 8.176 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.042 1.909 4.513 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.331 -1.219 8.143 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.273 0.825 4.483 1.00 0.00 H new ATOM 0 HH TYR A 14 13.684 -0.576 5.504 1.00 0.00 H new ATOM 202 N GLN A 15 5.170 0.921 4.881 1.00 0.00 N ATOM 203 CA GLN A 15 3.854 1.498 4.478 1.00 0.00 C ATOM 204 C GLN A 15 2.984 0.428 3.827 1.00 0.00 C ATOM 205 O GLN A 15 1.812 0.645 3.588 1.00 0.00 O ATOM 206 CB GLN A 15 4.081 2.644 3.491 1.00 0.00 C ATOM 207 CG GLN A 15 3.242 3.853 3.911 1.00 0.00 C ATOM 208 CD GLN A 15 3.909 4.552 5.096 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.965 4.010 6.183 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.420 5.742 4.934 1.00 0.00 N ATOM 0 H GLN A 15 5.647 0.377 4.162 1.00 0.00 H new ATOM 0 HA GLN A 15 3.345 1.873 5.366 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.137 2.912 3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.807 2.330 2.484 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.141 4.547 3.076 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.236 3.534 4.183 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.373 6.197 4.022 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.866 6.217 5.719 1.00 0.00 H new ATOM 219 N LEU A 16 3.518 -0.726 3.541 1.00 0.00 N ATOM 220 CA LEU A 16 2.660 -1.763 2.918 1.00 0.00 C ATOM 221 C LEU A 16 1.651 -2.251 3.957 1.00 0.00 C ATOM 222 O LEU A 16 0.752 -1.519 4.322 1.00 0.00 O ATOM 223 CB LEU A 16 3.497 -2.934 2.383 1.00 0.00 C ATOM 224 CG LEU A 16 4.020 -2.642 0.959 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.140 -1.630 0.222 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.423 -2.075 1.049 1.00 0.00 C ATOM 0 H LEU A 16 4.489 -0.990 3.708 1.00 0.00 H new ATOM 0 HA LEU A 16 2.135 -1.330 2.067 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.338 -3.119 3.051 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.893 -3.841 2.373 1.00 0.00 H new ATOM 0 HG LEU A 16 4.007 -3.581 0.405 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.544 -1.454 -0.775 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.126 -2.022 0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.122 -0.692 0.777 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.797 -1.867 0.046 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.406 -1.152 1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.077 -2.798 1.537 1.00 0.00 H new ATOM 238 N GLU A 17 1.764 -3.470 4.434 1.00 0.00 N ATOM 239 CA GLU A 17 0.766 -3.961 5.431 1.00 0.00 C ATOM 240 C GLU A 17 -0.612 -3.530 4.940 1.00 0.00 C ATOM 241 O GLU A 17 -1.519 -3.268 5.703 1.00 0.00 O ATOM 242 CB GLU A 17 1.050 -3.338 6.800 1.00 0.00 C ATOM 243 CG GLU A 17 1.380 -4.443 7.805 1.00 0.00 C ATOM 244 CD GLU A 17 0.338 -4.440 8.926 1.00 0.00 C ATOM 245 OE1 GLU A 17 -0.246 -3.395 9.162 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.141 -5.483 9.527 1.00 0.00 O ATOM 0 H GLU A 17 2.494 -4.135 4.179 1.00 0.00 H new ATOM 0 HA GLU A 17 0.819 -5.045 5.532 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.882 -2.638 6.727 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.184 -2.770 7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.390 -5.412 7.306 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.376 -4.287 8.219 1.00 0.00 H new ATOM 253 N ASN A 18 -0.739 -3.428 3.647 1.00 0.00 N ATOM 254 CA ASN A 18 -2.008 -2.985 3.032 1.00 0.00 C ATOM 255 C ASN A 18 -1.992 -3.333 1.539 1.00 0.00 C ATOM 256 O ASN A 18 -3.009 -3.639 0.950 1.00 0.00 O ATOM 257 CB ASN A 18 -2.145 -1.469 3.215 1.00 0.00 C ATOM 258 CG ASN A 18 -3.548 -1.028 2.795 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.363 -1.840 2.408 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.866 0.237 2.855 1.00 0.00 N ATOM 0 H ASN A 18 0.004 -3.639 2.981 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.852 -3.485 3.507 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.964 -1.200 4.256 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.395 -0.951 2.617 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.799 0.542 2.577 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.182 0.920 3.180 1.00 0.00 H new ATOM 267 N TYR A 19 -0.837 -3.295 0.931 1.00 0.00 N ATOM 268 CA TYR A 19 -0.730 -3.631 -0.514 1.00 0.00 C ATOM 269 C TYR A 19 -1.555 -4.883 -0.793 1.00 0.00 C ATOM 270 O TYR A 19 -2.044 -5.094 -1.885 1.00 0.00 O ATOM 271 CB TYR A 19 0.739 -3.900 -0.860 1.00 0.00 C ATOM 272 CG TYR A 19 1.258 -2.826 -1.782 1.00 0.00 C ATOM 273 CD1 TYR A 19 0.779 -1.516 -1.671 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.236 -3.137 -2.734 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.280 -0.514 -2.512 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.735 -2.138 -3.578 1.00 0.00 C ATOM 277 CZ TYR A 19 2.259 -0.824 -3.465 1.00 0.00 C ATOM 278 OH TYR A 19 2.754 0.162 -4.293 1.00 0.00 O ATOM 0 H TYR A 19 0.044 -3.043 1.380 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.101 -2.803 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.336 -3.928 0.051 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.836 -4.876 -1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.023 -1.277 -0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.606 -4.148 -2.817 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.912 0.498 -2.426 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.486 -2.379 -4.316 1.00 0.00 H new ATOM 0 HH TYR A 19 3.577 -0.153 -4.721 1.00 0.00 H new ATOM 288 N CYS A 20 -1.708 -5.712 0.197 1.00 0.00 N ATOM 289 CA CYS A 20 -2.500 -6.960 0.014 1.00 0.00 C ATOM 290 C CYS A 20 -2.666 -7.659 1.365 1.00 0.00 C ATOM 291 O CYS A 20 -1.920 -8.556 1.707 1.00 0.00 O ATOM 292 CB CYS A 20 -1.769 -7.892 -0.956 1.00 0.00 C ATOM 293 SG CYS A 20 -0.087 -8.188 -0.357 1.00 0.00 S ATOM 0 H CYS A 20 -1.318 -5.580 1.130 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.481 -6.712 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.306 -8.836 -1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.739 -7.448 -1.951 1.00 0.00 H new ATOM 398 N LEU B 6 0.493 9.795 -9.382 1.00 0.00 N ATOM 399 CA LEU B 6 0.939 8.375 -9.455 1.00 0.00 C ATOM 400 C LEU B 6 -0.196 7.457 -9.005 1.00 0.00 C ATOM 401 O LEU B 6 -1.326 7.874 -8.853 1.00 0.00 O ATOM 402 CB LEU B 6 2.155 8.121 -8.559 1.00 0.00 C ATOM 403 CG LEU B 6 2.497 9.347 -7.710 1.00 0.00 C ATOM 404 CD1 LEU B 6 1.775 9.258 -6.364 1.00 0.00 C ATOM 405 CD2 LEU B 6 4.003 9.358 -7.475 1.00 0.00 C ATOM 0 HA LEU B 6 1.216 8.168 -10.489 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.955 7.271 -7.907 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.013 7.855 -9.176 1.00 0.00 H new ATOM 0 HG LEU B 6 2.184 10.257 -8.222 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.020 10.132 -5.761 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.698 9.222 -6.530 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.091 8.356 -5.840 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.271 10.225 -6.871 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.296 8.447 -6.953 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.520 9.410 -8.433 1.00 0.00 H new ATOM 417 N CYS B 7 0.107 6.209 -8.780 1.00 0.00 N ATOM 418 CA CYS B 7 -0.940 5.254 -8.326 1.00 0.00 C ATOM 419 C CYS B 7 -2.042 5.155 -9.381 1.00 0.00 C ATOM 420 O CYS B 7 -1.917 5.674 -10.473 1.00 0.00 O ATOM 421 CB CYS B 7 -1.524 5.752 -7.007 1.00 0.00 C ATOM 422 SG CYS B 7 -0.170 6.260 -5.918 1.00 0.00 S ATOM 0 H CYS B 7 1.038 5.809 -8.892 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.503 4.266 -8.183 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.198 6.590 -7.186 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.112 4.965 -6.535 1.00 0.00 H new ATOM 427 N GLY B 8 -3.115 4.483 -9.070 1.00 0.00 N ATOM 428 CA GLY B 8 -4.215 4.342 -10.064 1.00 0.00 C ATOM 429 C GLY B 8 -3.709 3.522 -11.249 1.00 0.00 C ATOM 430 O GLY B 8 -3.389 4.054 -12.294 1.00 0.00 O ATOM 0 H GLY B 8 -3.278 4.026 -8.173 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.075 3.853 -9.607 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.548 5.324 -10.400 1.00 0.00 H new ATOM 434 N SER B 9 -3.623 2.228 -11.091 1.00 0.00 N ATOM 435 CA SER B 9 -3.125 1.367 -12.201 1.00 0.00 C ATOM 436 C SER B 9 -1.598 1.458 -12.268 1.00 0.00 C ATOM 437 O SER B 9 -0.963 0.795 -13.065 1.00 0.00 O ATOM 438 CB SER B 9 -3.729 1.838 -13.525 1.00 0.00 C ATOM 439 OG SER B 9 -3.858 0.726 -14.403 1.00 0.00 O ATOM 0 H SER B 9 -3.877 1.730 -10.238 1.00 0.00 H new ATOM 0 HA SER B 9 -3.419 0.333 -12.021 1.00 0.00 H new ATOM 0 HB2 SER B 9 -4.703 2.295 -13.352 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.095 2.601 -13.976 1.00 0.00 H new ATOM 0 HG SER B 9 -4.246 1.023 -15.252 1.00 0.00 H new ATOM 445 N HIS B 10 -1.002 2.270 -11.434 1.00 0.00 N ATOM 446 CA HIS B 10 0.484 2.395 -11.449 1.00 0.00 C ATOM 447 C HIS B 10 1.079 1.440 -10.413 1.00 0.00 C ATOM 448 O HIS B 10 2.169 0.928 -10.578 1.00 0.00 O ATOM 449 CB HIS B 10 0.885 3.833 -11.110 1.00 0.00 C ATOM 450 CG HIS B 10 1.176 4.583 -12.380 1.00 0.00 C ATOM 451 ND1 HIS B 10 2.362 4.409 -13.061 1.00 0.00 N ATOM 452 CD2 HIS B 10 0.433 5.495 -13.078 1.00 0.00 C ATOM 453 CE1 HIS B 10 2.309 5.208 -14.136 1.00 0.00 C ATOM 454 NE2 HIS B 10 1.147 5.892 -14.189 1.00 0.00 N ATOM 0 H HIS B 10 -1.480 2.851 -10.745 1.00 0.00 H new ATOM 0 HA HIS B 10 0.861 2.143 -12.440 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.084 4.325 -10.559 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.763 3.835 -10.464 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -0.551 5.846 -12.804 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.098 5.294 -14.868 1.00 0.00 H new ATOM 0 HE2 HIS B 10 0.857 6.562 -14.901 1.00 0.00 H new ATOM 463 N LEU B 11 0.368 1.191 -9.347 1.00 0.00 N ATOM 464 CA LEU B 11 0.886 0.265 -8.303 1.00 0.00 C ATOM 465 C LEU B 11 0.689 -1.178 -8.768 1.00 0.00 C ATOM 466 O LEU B 11 1.455 -2.059 -8.434 1.00 0.00 O ATOM 467 CB LEU B 11 0.120 0.486 -6.996 1.00 0.00 C ATOM 468 CG LEU B 11 0.540 1.819 -6.375 1.00 0.00 C ATOM 469 CD1 LEU B 11 -0.115 1.979 -5.002 1.00 0.00 C ATOM 470 CD2 LEU B 11 2.061 1.852 -6.217 1.00 0.00 C ATOM 0 H LEU B 11 -0.551 1.590 -9.155 1.00 0.00 H new ATOM 0 HA LEU B 11 1.946 0.457 -8.138 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.953 0.484 -7.187 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.322 -0.330 -6.302 1.00 0.00 H new ATOM 0 HG LEU B 11 0.221 2.634 -7.025 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.187 2.930 -4.563 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.199 1.958 -5.111 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.200 1.163 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.360 2.802 -5.774 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.377 1.034 -5.569 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.531 1.743 -7.195 1.00 0.00 H new ATOM 482 N VAL B 12 -0.334 -1.426 -9.540 1.00 0.00 N ATOM 483 CA VAL B 12 -0.593 -2.791 -10.031 1.00 0.00 C ATOM 484 C VAL B 12 0.690 -3.375 -10.633 1.00 0.00 C ATOM 485 O VAL B 12 0.971 -4.551 -10.511 1.00 0.00 O ATOM 486 CB VAL B 12 -1.724 -2.688 -11.067 1.00 0.00 C ATOM 487 CG1 VAL B 12 -1.243 -3.083 -12.463 1.00 0.00 C ATOM 488 CG2 VAL B 12 -2.872 -3.594 -10.641 1.00 0.00 C ATOM 0 H VAL B 12 -1.006 -0.724 -9.851 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.897 -3.462 -9.227 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.058 -1.652 -11.112 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.069 -2.998 -13.170 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.433 -2.421 -12.770 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.884 -4.112 -12.446 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.679 -3.527 -11.371 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.520 -4.624 -10.583 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.240 -3.280 -9.664 1.00 0.00 H new ATOM 498 N GLU B 13 1.461 -2.557 -11.284 1.00 0.00 N ATOM 499 CA GLU B 13 2.719 -3.044 -11.900 1.00 0.00 C ATOM 500 C GLU B 13 3.713 -3.437 -10.810 1.00 0.00 C ATOM 501 O GLU B 13 3.902 -4.599 -10.510 1.00 0.00 O ATOM 502 CB GLU B 13 3.322 -1.937 -12.767 1.00 0.00 C ATOM 503 CG GLU B 13 4.728 -2.347 -13.211 1.00 0.00 C ATOM 504 CD GLU B 13 5.766 -1.567 -12.403 1.00 0.00 C ATOM 505 OE1 GLU B 13 5.412 -0.532 -11.862 1.00 0.00 O ATOM 506 OE2 GLU B 13 6.898 -2.017 -12.340 1.00 0.00 O ATOM 0 H GLU B 13 1.272 -1.564 -11.417 1.00 0.00 H new ATOM 0 HA GLU B 13 2.503 -3.916 -12.517 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.692 -1.758 -13.638 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.364 -1.003 -12.206 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.869 -3.418 -13.066 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.857 -2.150 -14.275 1.00 0.00 H new ATOM 513 N ALA B 14 4.354 -2.471 -10.223 1.00 0.00 N ATOM 514 CA ALA B 14 5.347 -2.763 -9.158 1.00 0.00 C ATOM 515 C ALA B 14 4.704 -3.635 -8.080 1.00 0.00 C ATOM 516 O ALA B 14 5.382 -4.290 -7.312 1.00 0.00 O ATOM 517 CB ALA B 14 5.830 -1.451 -8.536 1.00 0.00 C ATOM 0 H ALA B 14 4.231 -1.481 -10.437 1.00 0.00 H new ATOM 0 HA ALA B 14 6.195 -3.293 -9.591 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.559 -1.666 -7.754 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.294 -0.833 -9.305 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.982 -0.919 -8.105 1.00 0.00 H new ATOM 523 N LEU B 15 3.404 -3.650 -8.017 1.00 0.00 N ATOM 524 CA LEU B 15 2.721 -4.483 -6.986 1.00 0.00 C ATOM 525 C LEU B 15 2.442 -5.875 -7.556 1.00 0.00 C ATOM 526 O LEU B 15 2.152 -6.805 -6.833 1.00 0.00 O ATOM 527 CB LEU B 15 1.399 -3.824 -6.581 1.00 0.00 C ATOM 528 CG LEU B 15 0.889 -4.459 -5.285 1.00 0.00 C ATOM 529 CD1 LEU B 15 -0.021 -3.472 -4.555 1.00 0.00 C ATOM 530 CD2 LEU B 15 0.097 -5.726 -5.611 1.00 0.00 C ATOM 0 H LEU B 15 2.784 -3.123 -8.632 1.00 0.00 H new ATOM 0 HA LEU B 15 3.364 -4.570 -6.110 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.542 -2.752 -6.442 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.661 -3.947 -7.374 1.00 0.00 H new ATOM 0 HG LEU B 15 1.739 -4.712 -4.651 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.384 -3.925 -3.632 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.539 -2.567 -4.319 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.868 -3.219 -5.192 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.265 -6.177 -4.687 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.751 -5.472 -6.247 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.742 -6.434 -6.132 1.00 0.00 H new ATOM 542 N TYR B 16 2.529 -6.022 -8.849 1.00 0.00 N ATOM 543 CA TYR B 16 2.267 -7.352 -9.468 1.00 0.00 C ATOM 544 C TYR B 16 3.455 -8.285 -9.212 1.00 0.00 C ATOM 545 O TYR B 16 3.465 -9.422 -9.642 1.00 0.00 O ATOM 546 CB TYR B 16 2.073 -7.181 -10.975 1.00 0.00 C ATOM 547 CG TYR B 16 0.694 -7.655 -11.367 1.00 0.00 C ATOM 548 CD1 TYR B 16 -0.437 -7.124 -10.734 1.00 0.00 C ATOM 549 CD2 TYR B 16 0.547 -8.628 -12.366 1.00 0.00 C ATOM 550 CE1 TYR B 16 -1.716 -7.565 -11.100 1.00 0.00 C ATOM 551 CE2 TYR B 16 -0.732 -9.069 -12.731 1.00 0.00 C ATOM 552 CZ TYR B 16 -1.863 -8.538 -12.098 1.00 0.00 C ATOM 553 OH TYR B 16 -3.123 -8.971 -12.457 1.00 0.00 O ATOM 0 H TYR B 16 2.770 -5.278 -9.504 1.00 0.00 H new ATOM 0 HA TYR B 16 1.368 -7.783 -9.028 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.201 -6.134 -11.252 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.831 -7.748 -11.516 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.324 -6.375 -9.964 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.419 -9.037 -12.854 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.588 -7.155 -10.613 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.846 -9.818 -13.500 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.048 -9.646 -13.164 1.00 0.00 H new ATOM 563 N LEU B 17 4.460 -7.817 -8.522 1.00 0.00 N ATOM 564 CA LEU B 17 5.642 -8.683 -8.252 1.00 0.00 C ATOM 565 C LEU B 17 5.989 -8.642 -6.761 1.00 0.00 C ATOM 566 O LEU B 17 6.898 -9.311 -6.310 1.00 0.00 O ATOM 567 CB LEU B 17 6.837 -8.180 -9.066 1.00 0.00 C ATOM 568 CG LEU B 17 7.549 -9.366 -9.718 1.00 0.00 C ATOM 569 CD1 LEU B 17 8.117 -8.940 -11.073 1.00 0.00 C ATOM 570 CD2 LEU B 17 8.690 -9.835 -8.813 1.00 0.00 C ATOM 0 H LEU B 17 4.513 -6.875 -8.135 1.00 0.00 H new ATOM 0 HA LEU B 17 5.408 -9.709 -8.537 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.500 -7.480 -9.831 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.528 -7.638 -8.420 1.00 0.00 H new ATOM 0 HG LEU B 17 6.839 -10.181 -9.862 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.624 -9.786 -11.537 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.305 -8.605 -11.719 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.827 -8.125 -10.930 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.198 -10.680 -9.277 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.399 -9.020 -8.669 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.287 -10.139 -7.847 1.00 0.00 H new ATOM 582 N VAL B 18 5.281 -7.861 -5.990 1.00 0.00 N ATOM 583 CA VAL B 18 5.583 -7.783 -4.534 1.00 0.00 C ATOM 584 C VAL B 18 4.590 -8.632 -3.743 1.00 0.00 C ATOM 585 O VAL B 18 4.967 -9.407 -2.887 1.00 0.00 O ATOM 586 CB VAL B 18 5.477 -6.336 -4.055 1.00 0.00 C ATOM 587 CG1 VAL B 18 4.058 -5.814 -4.285 1.00 0.00 C ATOM 588 CG2 VAL B 18 5.785 -6.290 -2.562 1.00 0.00 C ATOM 0 H VAL B 18 4.508 -7.275 -6.306 1.00 0.00 H new ATOM 0 HA VAL B 18 6.595 -8.155 -4.373 1.00 0.00 H new ATOM 0 HB VAL B 18 6.183 -5.717 -4.609 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.990 -4.782 -3.941 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.822 -5.859 -5.348 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.350 -6.429 -3.730 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.713 -5.262 -2.207 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.069 -6.911 -2.023 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.794 -6.664 -2.387 1.00 0.00 H new ATOM 598 N CYS B 19 3.323 -8.485 -4.008 1.00 0.00 N ATOM 599 CA CYS B 19 2.317 -9.276 -3.253 1.00 0.00 C ATOM 600 C CYS B 19 2.065 -10.605 -3.967 1.00 0.00 C ATOM 601 O CYS B 19 1.389 -11.476 -3.457 1.00 0.00 O ATOM 602 CB CYS B 19 1.010 -8.485 -3.162 1.00 0.00 C ATOM 603 SG CYS B 19 1.094 -7.341 -1.760 1.00 0.00 S ATOM 0 H CYS B 19 2.943 -7.853 -4.713 1.00 0.00 H new ATOM 0 HA CYS B 19 2.692 -9.474 -2.249 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.841 -7.933 -4.086 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.168 -9.166 -3.040 1.00 0.00 H new ATOM 608 N GLY B 20 2.605 -10.768 -5.145 1.00 0.00 N ATOM 609 CA GLY B 20 2.395 -12.042 -5.891 1.00 0.00 C ATOM 610 C GLY B 20 1.041 -12.001 -6.601 1.00 0.00 C ATOM 611 O GLY B 20 0.510 -13.016 -7.004 1.00 0.00 O ATOM 0 H GLY B 20 3.182 -10.075 -5.622 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.194 -12.186 -6.618 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.432 -12.888 -5.205 1.00 0.00 H new ATOM 615 N GLU B 21 0.477 -10.834 -6.756 1.00 0.00 N ATOM 616 CA GLU B 21 -0.843 -10.728 -7.439 1.00 0.00 C ATOM 617 C GLU B 21 -1.797 -11.782 -6.874 1.00 0.00 C ATOM 618 O GLU B 21 -2.069 -12.787 -7.499 1.00 0.00 O ATOM 619 CB GLU B 21 -0.659 -10.960 -8.941 1.00 0.00 C ATOM 620 CG GLU B 21 -2.013 -10.846 -9.644 1.00 0.00 C ATOM 621 CD GLU B 21 -2.153 -11.973 -10.669 1.00 0.00 C ATOM 622 OE1 GLU B 21 -1.232 -12.157 -11.448 1.00 0.00 O ATOM 623 OE2 GLU B 21 -3.178 -12.634 -10.658 1.00 0.00 O ATOM 0 H GLU B 21 0.874 -9.949 -6.439 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.260 -9.735 -7.272 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.038 -10.229 -9.350 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.227 -11.945 -9.118 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -2.820 -10.902 -8.913 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -2.098 -9.878 -10.138 1.00 0.00 H new ATOM 630 N ARG B 22 -2.307 -11.560 -5.693 1.00 0.00 N ATOM 631 CA ARG B 22 -3.243 -12.550 -5.088 1.00 0.00 C ATOM 632 C ARG B 22 -4.677 -12.031 -5.199 1.00 0.00 C ATOM 633 O ARG B 22 -5.629 -12.772 -5.053 1.00 0.00 O ATOM 634 CB ARG B 22 -2.887 -12.754 -3.613 1.00 0.00 C ATOM 635 CG ARG B 22 -3.143 -11.458 -2.840 1.00 0.00 C ATOM 636 CD ARG B 22 -4.512 -11.529 -2.162 1.00 0.00 C ATOM 637 NE ARG B 22 -4.551 -10.573 -1.020 1.00 0.00 N ATOM 638 CZ ARG B 22 -4.485 -11.017 0.205 1.00 0.00 C ATOM 639 NH1 ARG B 22 -3.518 -11.820 0.556 1.00 0.00 N ATOM 640 NH2 ARG B 22 -5.386 -10.660 1.078 1.00 0.00 N ATOM 0 H ARG B 22 -2.116 -10.737 -5.122 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.159 -13.499 -5.617 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -3.483 -13.564 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.841 -13.046 -3.518 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -2.363 -11.308 -2.093 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -3.105 -10.605 -3.517 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -5.297 -11.288 -2.878 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.703 -12.542 -1.809 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.629 -9.571 -1.196 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.814 -12.100 -0.127 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.466 -12.167 1.514 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -6.143 -10.034 0.803 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.334 -11.007 2.036 1.00 0.00 H new ATOM 654 N GLY B 23 -4.842 -10.762 -5.456 1.00 0.00 N ATOM 655 CA GLY B 23 -6.217 -10.199 -5.576 1.00 0.00 C ATOM 656 C GLY B 23 -6.408 -9.092 -4.539 1.00 0.00 C ATOM 657 O GLY B 23 -6.220 -9.297 -3.356 1.00 0.00 O ATOM 0 H GLY B 23 -4.085 -10.091 -5.588 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -6.373 -9.803 -6.579 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.957 -10.985 -5.425 1.00 0.00 H new ATOM 661 N PHE B 24 -6.781 -7.919 -4.972 1.00 0.00 N ATOM 662 CA PHE B 24 -6.985 -6.799 -4.011 1.00 0.00 C ATOM 663 C PHE B 24 -8.237 -6.013 -4.403 1.00 0.00 C ATOM 664 O PHE B 24 -8.900 -6.324 -5.374 1.00 0.00 O ATOM 665 CB PHE B 24 -5.770 -5.870 -4.046 1.00 0.00 C ATOM 666 CG PHE B 24 -5.232 -5.797 -5.456 1.00 0.00 C ATOM 667 CD1 PHE B 24 -6.074 -5.404 -6.505 1.00 0.00 C ATOM 668 CD2 PHE B 24 -3.894 -6.123 -5.715 1.00 0.00 C ATOM 669 CE1 PHE B 24 -5.576 -5.336 -7.813 1.00 0.00 C ATOM 670 CE2 PHE B 24 -3.396 -6.054 -7.023 1.00 0.00 C ATOM 671 CZ PHE B 24 -4.238 -5.661 -8.072 1.00 0.00 C ATOM 0 H PHE B 24 -6.953 -7.688 -5.950 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.107 -7.201 -3.005 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -6.050 -4.875 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.998 -6.237 -3.370 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.106 -5.154 -6.306 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.246 -6.428 -4.906 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.224 -5.033 -8.622 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.364 -6.303 -7.222 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.855 -5.609 -9.081 1.00 0.00 H new ATOM 681 N PHE B 25 -8.568 -4.994 -3.658 1.00 0.00 N ATOM 682 CA PHE B 25 -9.777 -4.190 -3.992 1.00 0.00 C ATOM 683 C PHE B 25 -9.481 -3.304 -5.202 1.00 0.00 C ATOM 684 O PHE B 25 -9.966 -3.540 -6.291 1.00 0.00 O ATOM 685 CB PHE B 25 -10.151 -3.312 -2.796 1.00 0.00 C ATOM 686 CG PHE B 25 -11.315 -3.928 -2.059 1.00 0.00 C ATOM 687 CD1 PHE B 25 -12.517 -4.180 -2.733 1.00 0.00 C ATOM 688 CD2 PHE B 25 -11.193 -4.248 -0.701 1.00 0.00 C ATOM 689 CE1 PHE B 25 -13.599 -4.752 -2.048 1.00 0.00 C ATOM 690 CE2 PHE B 25 -12.273 -4.820 -0.016 1.00 0.00 C ATOM 691 CZ PHE B 25 -13.476 -5.071 -0.689 1.00 0.00 C ATOM 0 H PHE B 25 -8.054 -4.684 -2.833 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.606 -4.859 -4.225 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.297 -3.209 -2.126 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.412 -2.310 -3.136 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.611 -3.934 -3.780 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.266 -4.054 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.526 -4.946 -2.567 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.178 -5.068 1.031 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.309 -5.510 -0.160 1.00 0.00 H new ATOM 701 N TYR B 26 -8.686 -2.285 -5.023 1.00 0.00 N ATOM 702 CA TYR B 26 -8.357 -1.385 -6.163 1.00 0.00 C ATOM 703 C TYR B 26 -9.619 -0.640 -6.606 1.00 0.00 C ATOM 704 O TYR B 26 -10.144 -0.869 -7.678 1.00 0.00 O ATOM 705 CB TYR B 26 -7.820 -2.216 -7.331 1.00 0.00 C ATOM 706 CG TYR B 26 -6.352 -1.919 -7.526 1.00 0.00 C ATOM 707 CD1 TYR B 26 -5.492 -1.876 -6.419 1.00 0.00 C ATOM 708 CD2 TYR B 26 -5.849 -1.685 -8.813 1.00 0.00 C ATOM 709 CE1 TYR B 26 -4.130 -1.601 -6.600 1.00 0.00 C ATOM 710 CE2 TYR B 26 -4.487 -1.409 -8.993 1.00 0.00 C ATOM 711 CZ TYR B 26 -3.628 -1.366 -7.887 1.00 0.00 C ATOM 712 OH TYR B 26 -2.287 -1.094 -8.065 1.00 0.00 O ATOM 0 H TYR B 26 -8.250 -2.037 -4.135 1.00 0.00 H new ATOM 0 HA TYR B 26 -7.600 -0.665 -5.850 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.964 -3.278 -7.132 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.373 -1.984 -8.241 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.880 -2.055 -5.427 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.511 -1.717 -9.666 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.467 -1.570 -5.748 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.099 -1.229 -9.985 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.773 -1.491 -7.331 1.00 0.00 H new