USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 5 GLN : amide:sc= 0.125 X(o=0.12,f=-0.068) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 87:sc= 0.146 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0103 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.433 K(o=-0.43,f=-3.2!) USER MOD Single : A 18 ASN : amide:sc= -0.141 X(o=-0.14,f=0) USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.0818 K(o=-0.082,f=-1.8) USER MOD Single : B 4 GLN : amide:sc= 0.174 X(o=0.17,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.275 X(o=-0.27,f=-0.68) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0398 USER MOD Single : B 10 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.18) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.069 -0.072 -2.737 1.00 25.00 N ATOM 10 CA ILE A 2 1.339 -0.535 -3.928 1.00 25.00 C ATOM 11 C ILE A 2 1.362 -2.073 -4.077 1.00 25.00 C ATOM 12 O ILE A 2 0.376 -2.687 -4.497 1.00 25.00 O ATOM 13 CB ILE A 2 1.914 0.170 -5.212 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.016 -0.077 -6.440 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.366 -0.306 -5.502 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.334 0.584 -6.325 1.00 25.00 C ATOM 0 HA ILE A 2 0.292 -0.257 -3.805 1.00 25.00 H new ATOM 0 HB ILE A 2 1.931 1.242 -5.016 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.521 0.293 -7.333 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.879 -1.150 -6.573 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.742 0.195 -6.394 1.00 25.00 H new ATOM 0 HG22 ILE A 2 4.005 -0.063 -4.653 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.370 -1.384 -5.663 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -0.920 0.373 -7.220 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -0.856 0.196 -5.450 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.204 1.661 -6.222 1.00 25.00 H new ATOM 28 N VAL A 3 2.441 -2.720 -3.652 1.00 25.00 N ATOM 29 CA VAL A 3 2.535 -4.165 -3.742 1.00 25.00 C ATOM 30 C VAL A 3 1.655 -4.790 -2.674 1.00 25.00 C ATOM 31 O VAL A 3 0.901 -5.724 -2.936 1.00 25.00 O ATOM 32 CB VAL A 3 4.022 -4.630 -3.517 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.139 -6.171 -3.459 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.917 -4.101 -4.639 1.00 25.00 C ATOM 0 H VAL A 3 3.258 -2.266 -3.244 1.00 25.00 H new ATOM 0 HA VAL A 3 2.207 -4.480 -4.733 1.00 25.00 H new ATOM 0 HB VAL A 3 4.346 -4.224 -2.559 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.181 -6.451 -3.303 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.534 -6.551 -2.636 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.785 -6.598 -4.397 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.943 -4.430 -4.472 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.565 -4.484 -5.597 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.882 -3.012 -4.649 1.00 25.00 H new ATOM 44 N GLU A 4 1.732 -4.242 -1.477 1.00 25.00 N ATOM 45 CA GLU A 4 0.992 -4.734 -0.324 1.00 25.00 C ATOM 46 C GLU A 4 -0.519 -4.585 -0.547 1.00 25.00 C ATOM 47 O GLU A 4 -1.312 -5.390 -0.079 1.00 25.00 O ATOM 48 CB GLU A 4 1.448 -3.943 0.924 1.00 25.00 C ATOM 49 CG GLU A 4 2.908 -4.197 1.421 1.00 25.00 C ATOM 50 CD GLU A 4 3.961 -3.433 0.638 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.738 -2.758 -0.344 1.00 25.00 O ATOM 52 OE2 GLU A 4 5.159 -3.604 1.102 1.00 25.00 O ATOM 0 H GLU A 4 2.317 -3.432 -1.272 1.00 25.00 H new ATOM 0 HA GLU A 4 1.195 -5.795 -0.178 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.341 -2.879 0.710 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.765 -4.174 1.742 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.978 -3.920 2.473 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.124 -5.264 1.358 1.00 25.00 H new ATOM 60 N GLN A 5 -0.906 -3.558 -1.279 1.00 25.00 N ATOM 61 CA GLN A 5 -2.322 -3.308 -1.539 1.00 25.00 C ATOM 62 C GLN A 5 -2.874 -4.097 -2.735 1.00 25.00 C ATOM 63 O GLN A 5 -3.996 -4.561 -2.680 1.00 25.00 O ATOM 64 CB GLN A 5 -2.540 -1.820 -1.780 1.00 25.00 C ATOM 65 CG GLN A 5 -4.007 -1.404 -1.830 1.00 25.00 C ATOM 66 CD GLN A 5 -4.731 -1.702 -0.538 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.433 -1.115 0.486 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.668 -2.598 -0.571 1.00 25.00 N ATOM 0 H GLN A 5 -0.269 -2.884 -1.704 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.864 -3.647 -0.656 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.041 -1.258 -0.990 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.063 -1.542 -2.719 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -4.073 -0.337 -2.043 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.502 -1.924 -2.650 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.891 -3.070 -1.447 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -6.182 -2.830 0.279 1.00 25.00 H new ATOM 77 N CYS A 6 -2.112 -4.212 -3.821 1.00 25.00 N ATOM 78 CA CYS A 6 -2.612 -4.873 -5.033 1.00 25.00 C ATOM 79 C CYS A 6 -2.114 -6.295 -5.262 1.00 25.00 C ATOM 80 O CYS A 6 -2.871 -7.135 -5.744 1.00 25.00 O ATOM 81 CB CYS A 6 -2.253 -4.055 -6.269 1.00 25.00 C ATOM 82 SG CYS A 6 -3.118 -2.459 -6.416 1.00 25.00 S ATOM 0 H CYS A 6 -1.157 -3.862 -3.891 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.688 -4.937 -4.872 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.179 -3.870 -6.264 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.469 -4.651 -7.156 1.00 25.00 H new ATOM 87 N CYS A 7 -0.856 -6.574 -4.975 1.00 25.00 N ATOM 88 CA CYS A 7 -0.354 -7.922 -5.213 1.00 25.00 C ATOM 89 C CYS A 7 -0.847 -8.802 -4.070 1.00 25.00 C ATOM 90 O CYS A 7 -1.510 -9.818 -4.288 1.00 25.00 O ATOM 91 CB CYS A 7 1.190 -7.933 -5.298 1.00 25.00 C ATOM 92 SG CYS A 7 1.877 -6.839 -6.586 1.00 25.00 S ATOM 0 H CYS A 7 -0.180 -5.914 -4.590 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.722 -8.300 -6.167 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.598 -7.638 -4.331 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.525 -8.953 -5.487 1.00 25.00 H new ATOM 97 N THR A 8 -0.565 -8.365 -2.853 1.00 25.00 N ATOM 98 CA THR A 8 -0.952 -9.106 -1.646 1.00 25.00 C ATOM 99 C THR A 8 -2.468 -9.058 -1.385 1.00 25.00 C ATOM 100 O THR A 8 -3.097 -10.081 -1.102 1.00 25.00 O ATOM 101 CB THR A 8 -0.217 -8.516 -0.422 1.00 25.00 C ATOM 102 OG1 THR A 8 1.175 -8.417 -0.715 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.382 -9.420 0.814 1.00 25.00 C ATOM 0 H THR A 8 -0.066 -7.495 -2.666 1.00 25.00 H new ATOM 0 HA THR A 8 -0.673 -10.148 -1.805 1.00 25.00 H new ATOM 0 HB THR A 8 -0.645 -7.536 -0.209 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.646 -8.041 0.058 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.146 -8.980 1.660 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.440 -9.515 1.056 1.00 25.00 H new ATOM 0 HG23 THR A 8 0.032 -10.406 0.602 1.00 25.00 H new ATOM 111 N SER A 9 -3.063 -7.880 -1.527 1.00 25.00 N ATOM 112 CA SER A 9 -4.491 -7.683 -1.233 1.00 25.00 C ATOM 113 C SER A 9 -5.270 -7.287 -2.488 1.00 25.00 C ATOM 114 O SER A 9 -4.724 -7.260 -3.581 1.00 25.00 O ATOM 115 CB SER A 9 -4.661 -6.614 -0.169 1.00 25.00 C ATOM 116 OG SER A 9 -3.857 -6.876 0.973 1.00 25.00 O ATOM 0 H SER A 9 -2.582 -7.038 -1.845 1.00 25.00 H new ATOM 0 HA SER A 9 -4.890 -8.630 -0.868 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.397 -5.642 -0.585 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.708 -6.560 0.128 1.00 25.00 H new ATOM 0 HG SER A 9 -2.965 -6.493 0.840 1.00 25.00 H new ATOM 122 N ILE A 10 -6.549 -6.990 -2.327 1.00 25.00 N ATOM 123 CA ILE A 10 -7.403 -6.533 -3.431 1.00 25.00 C ATOM 124 C ILE A 10 -7.287 -5.022 -3.486 1.00 25.00 C ATOM 125 O ILE A 10 -7.301 -4.367 -2.438 1.00 25.00 O ATOM 126 CB ILE A 10 -8.893 -6.910 -3.118 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.063 -8.435 -3.055 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.869 -6.298 -4.155 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.871 -9.171 -4.408 1.00 25.00 C ATOM 0 H ILE A 10 -7.032 -7.056 -1.431 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.102 -6.991 -4.373 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.140 -6.489 -2.143 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.349 -8.836 -2.336 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.059 -8.659 -2.674 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.891 -6.582 -3.904 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.780 -5.212 -4.141 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.623 -6.670 -5.150 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.010 -10.242 -4.262 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.602 -8.804 -5.129 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.865 -8.984 -4.784 1.00 25.00 H new ATOM 141 N CYS A 11 -7.229 -4.453 -4.687 1.00 25.00 N ATOM 142 CA CYS A 11 -7.244 -3.004 -4.835 1.00 25.00 C ATOM 143 C CYS A 11 -8.210 -2.520 -5.905 1.00 25.00 C ATOM 144 O CYS A 11 -8.528 -3.250 -6.852 1.00 25.00 O ATOM 145 CB CYS A 11 -5.820 -2.498 -5.096 1.00 25.00 C ATOM 146 SG CYS A 11 -5.079 -2.947 -6.688 1.00 25.00 S ATOM 0 H CYS A 11 -7.172 -4.970 -5.564 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.612 -2.584 -3.899 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.825 -1.411 -5.017 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.174 -2.873 -4.302 1.00 25.00 H new ATOM 151 N SER A 12 -8.695 -1.301 -5.734 1.00 25.00 N ATOM 152 CA SER A 12 -9.676 -0.697 -6.640 1.00 25.00 C ATOM 153 C SER A 12 -9.089 0.554 -7.286 1.00 25.00 C ATOM 154 O SER A 12 -8.077 1.082 -6.829 1.00 25.00 O ATOM 155 CB SER A 12 -10.925 -0.285 -5.850 1.00 25.00 C ATOM 156 OG SER A 12 -10.571 0.665 -4.855 1.00 25.00 O ATOM 0 H SER A 12 -8.422 -0.694 -4.961 1.00 25.00 H new ATOM 0 HA SER A 12 -9.935 -1.428 -7.406 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.669 0.140 -6.524 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.378 -1.161 -5.385 1.00 25.00 H new ATOM 0 HG SER A 12 -11.371 0.927 -4.354 1.00 25.00 H new ATOM 162 N LEU A 13 -9.756 1.078 -8.307 1.00 25.00 N ATOM 163 CA LEU A 13 -9.295 2.300 -8.983 1.00 25.00 C ATOM 164 C LEU A 13 -9.240 3.486 -8.036 1.00 25.00 C ATOM 165 O LEU A 13 -8.385 4.361 -8.167 1.00 25.00 O ATOM 166 CB LEU A 13 -10.197 2.611 -10.197 1.00 25.00 C ATOM 167 CG LEU A 13 -11.625 3.098 -9.949 1.00 25.00 C ATOM 168 CD1 LEU A 13 -11.758 4.618 -10.174 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.543 2.365 -10.892 1.00 25.00 C ATOM 0 H LEU A 13 -10.615 0.683 -8.689 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.278 2.121 -9.333 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.691 3.366 -10.799 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.257 1.707 -10.803 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.890 2.897 -8.911 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -12.787 4.925 -9.988 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.093 5.146 -9.491 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.488 4.859 -11.202 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.569 2.697 -10.733 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.250 2.574 -11.921 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.475 1.293 -10.706 1.00 25.00 H new ATOM 181 N TYR A 14 -10.149 3.503 -7.069 1.00 25.00 N ATOM 182 CA TYR A 14 -10.208 4.589 -6.097 1.00 25.00 C ATOM 183 C TYR A 14 -8.913 4.651 -5.305 1.00 25.00 C ATOM 184 O TYR A 14 -8.362 5.712 -5.054 1.00 25.00 O ATOM 185 CB TYR A 14 -11.396 4.407 -5.149 1.00 25.00 C ATOM 186 CG TYR A 14 -11.676 5.639 -4.305 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.469 6.687 -4.815 1.00 25.00 C ATOM 188 CD2 TYR A 14 -11.143 5.772 -2.996 1.00 25.00 C ATOM 189 CE1 TYR A 14 -12.725 7.848 -4.036 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.404 6.930 -2.221 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.193 7.949 -2.755 1.00 25.00 C ATOM 192 OH TYR A 14 -12.447 9.079 -2.016 1.00 25.00 O ATOM 0 H TYR A 14 -10.855 2.779 -6.936 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.341 5.526 -6.637 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.284 4.163 -5.731 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.203 3.559 -4.492 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.886 6.607 -5.808 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.532 4.982 -2.586 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.330 8.648 -4.437 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -10.995 7.023 -1.226 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.010 9.004 -1.142 1.00 25.00 H new ATOM 202 N GLN A 15 -8.419 3.491 -4.897 1.00 25.00 N ATOM 203 CA GLN A 15 -7.166 3.422 -4.147 1.00 25.00 C ATOM 204 C GLN A 15 -5.995 3.746 -5.069 1.00 25.00 C ATOM 205 O GLN A 15 -5.110 4.488 -4.698 1.00 25.00 O ATOM 206 CB GLN A 15 -7.000 2.049 -3.537 1.00 25.00 C ATOM 207 CG GLN A 15 -8.120 1.712 -2.569 1.00 25.00 C ATOM 208 CD GLN A 15 -7.900 0.375 -1.930 1.00 25.00 C ATOM 209 OE1 GLN A 15 -7.795 -0.623 -2.608 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.828 0.347 -0.626 1.00 25.00 N ATOM 0 H GLN A 15 -8.861 2.588 -5.070 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.189 4.155 -3.340 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.971 1.302 -4.330 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -6.044 1.998 -3.016 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -8.182 2.480 -1.798 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -9.073 1.713 -3.097 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.922 1.211 -0.091 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.678 -0.538 -0.142 1.00 25.00 H new ATOM 219 N LEU A 16 -6.028 3.187 -6.278 1.00 25.00 N ATOM 220 CA LEU A 16 -4.964 3.404 -7.257 1.00 25.00 C ATOM 221 C LEU A 16 -4.733 4.880 -7.551 1.00 25.00 C ATOM 222 O LEU A 16 -3.591 5.311 -7.664 1.00 25.00 O ATOM 223 CB LEU A 16 -5.242 2.662 -8.553 1.00 25.00 C ATOM 224 CG LEU A 16 -4.945 1.149 -8.577 1.00 25.00 C ATOM 225 CD1 LEU A 16 -4.756 0.736 -10.018 1.00 25.00 C ATOM 226 CD2 LEU A 16 -3.693 0.752 -7.791 1.00 25.00 C ATOM 0 H LEU A 16 -6.781 2.580 -6.603 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.055 3.006 -6.806 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.293 2.804 -8.805 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.658 3.133 -9.344 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.787 0.646 -8.101 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -4.544 -0.332 -10.066 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -5.665 0.951 -10.580 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -3.923 1.291 -10.449 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -3.550 -0.327 -7.855 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -2.824 1.258 -8.211 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -3.812 1.041 -6.747 1.00 25.00 H new ATOM 238 N GLU A 17 -5.786 5.682 -7.591 1.00 25.00 N ATOM 239 CA GLU A 17 -5.622 7.140 -7.769 1.00 25.00 C ATOM 240 C GLU A 17 -4.765 7.779 -6.666 1.00 25.00 C ATOM 241 O GLU A 17 -4.035 8.726 -6.932 1.00 25.00 O ATOM 242 CB GLU A 17 -6.995 7.837 -7.776 1.00 25.00 C ATOM 243 CG GLU A 17 -7.721 7.663 -9.072 1.00 25.00 C ATOM 244 CD GLU A 17 -8.939 8.546 -9.189 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.187 9.221 -10.148 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.723 8.512 -8.162 1.00 25.00 O ATOM 0 H GLU A 17 -6.753 5.368 -7.505 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.113 7.275 -8.723 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.605 7.438 -6.966 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.860 8.901 -7.579 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.041 7.881 -9.895 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.023 6.621 -9.176 1.00 25.00 H new ATOM 254 N ASN A 18 -4.791 7.271 -5.445 1.00 25.00 N ATOM 255 CA ASN A 18 -3.985 7.895 -4.395 1.00 25.00 C ATOM 256 C ASN A 18 -2.490 7.616 -4.621 1.00 25.00 C ATOM 257 O ASN A 18 -1.648 8.343 -4.115 1.00 25.00 O ATOM 258 CB ASN A 18 -4.425 7.404 -3.013 1.00 25.00 C ATOM 259 CG ASN A 18 -5.818 7.887 -2.637 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.996 9.021 -2.249 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.790 7.030 -2.770 1.00 25.00 N ATOM 0 H ASN A 18 -5.337 6.459 -5.157 1.00 25.00 H new ATOM 0 HA ASN A 18 -4.141 8.973 -4.439 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.405 6.314 -2.995 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.711 7.748 -2.265 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.746 7.304 -2.544 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.595 6.085 -3.100 1.00 25.00 H new ATOM 268 N TYR A 19 -2.160 6.600 -5.420 1.00 25.00 N ATOM 269 CA TYR A 19 -0.759 6.304 -5.736 1.00 25.00 C ATOM 270 C TYR A 19 -0.295 7.119 -6.925 1.00 25.00 C ATOM 271 O TYR A 19 0.850 7.056 -7.343 1.00 25.00 O ATOM 272 CB TYR A 19 -0.581 4.829 -6.080 1.00 25.00 C ATOM 273 CG TYR A 19 -0.908 3.916 -4.945 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.043 3.629 -3.930 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.173 3.338 -4.858 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.292 2.762 -2.865 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.522 2.478 -3.805 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.578 2.196 -2.807 1.00 25.00 C ATOM 279 OH TYR A 19 -1.894 1.375 -1.749 1.00 25.00 O ATOM 0 H TYR A 19 -2.835 5.973 -5.857 1.00 25.00 H new ATOM 0 HA TYR A 19 -0.169 6.556 -4.855 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.216 4.582 -6.931 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.450 4.657 -6.391 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.026 4.075 -3.972 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.905 3.558 -5.621 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.436 2.535 -2.100 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.507 2.038 -3.764 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.853 1.441 -1.559 1.00 25.00 H new ATOM 337 N VAL B 2 -12.067 -3.384 -12.819 1.00 25.00 N ATOM 338 CA VAL B 2 -12.646 -4.255 -11.796 1.00 25.00 C ATOM 339 C VAL B 2 -11.579 -4.457 -10.719 1.00 25.00 C ATOM 340 O VAL B 2 -10.394 -4.622 -11.039 1.00 25.00 O ATOM 341 CB VAL B 2 -13.054 -5.628 -12.379 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.670 -6.517 -11.304 1.00 25.00 C ATOM 343 CG2 VAL B 2 -14.065 -5.441 -13.539 1.00 25.00 C ATOM 0 HA VAL B 2 -13.547 -3.794 -11.392 1.00 25.00 H new ATOM 0 HB VAL B 2 -12.154 -6.112 -12.758 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.948 -7.476 -11.741 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.945 -6.678 -10.506 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -14.558 -6.033 -10.896 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -14.343 -6.416 -13.940 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -14.955 -4.934 -13.167 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.608 -4.842 -14.327 1.00 25.00 H new ATOM 353 N ASN B 3 -11.982 -4.423 -9.455 1.00 25.00 N ATOM 354 CA ASN B 3 -11.037 -4.603 -8.344 1.00 25.00 C ATOM 355 C ASN B 3 -10.686 -6.099 -8.202 1.00 25.00 C ATOM 356 O ASN B 3 -11.570 -6.949 -8.256 1.00 25.00 O ATOM 357 CB ASN B 3 -11.618 -4.055 -7.024 1.00 25.00 C ATOM 358 CG ASN B 3 -12.833 -4.828 -6.529 1.00 25.00 C ATOM 359 OD1 ASN B 3 -12.706 -5.733 -5.725 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.007 -4.417 -6.938 1.00 25.00 N ATOM 0 H ASN B 3 -12.949 -4.274 -9.168 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.130 -4.040 -8.563 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.844 -4.080 -6.257 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.894 -3.010 -7.164 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -14.855 -4.859 -6.581 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.074 -3.655 -7.613 1.00 25.00 H new ATOM 367 N GLN B 4 -9.398 -6.395 -8.112 1.00 25.00 N ATOM 368 CA GLN B 4 -8.880 -7.774 -8.080 1.00 25.00 C ATOM 369 C GLN B 4 -7.411 -7.684 -7.643 1.00 25.00 C ATOM 370 O GLN B 4 -6.911 -6.584 -7.413 1.00 25.00 O ATOM 371 CB GLN B 4 -9.003 -8.397 -9.482 1.00 25.00 C ATOM 372 CG GLN B 4 -8.229 -7.651 -10.565 1.00 25.00 C ATOM 373 CD GLN B 4 -8.658 -8.066 -11.950 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.245 -9.080 -12.465 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.473 -7.273 -12.561 1.00 25.00 N ATOM 0 H GLN B 4 -8.668 -5.685 -8.058 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.441 -8.403 -7.389 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.650 -9.427 -9.442 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.056 -8.432 -9.761 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.379 -6.578 -10.445 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.162 -7.839 -10.444 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.803 -6.426 -12.099 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.787 -7.494 -13.506 1.00 25.00 H new ATOM 384 N HIS B 5 -6.704 -8.810 -7.565 1.00 25.00 N ATOM 385 CA HIS B 5 -5.257 -8.788 -7.310 1.00 25.00 C ATOM 386 C HIS B 5 -4.543 -8.427 -8.608 1.00 25.00 C ATOM 387 O HIS B 5 -4.864 -8.948 -9.665 1.00 25.00 O ATOM 388 CB HIS B 5 -4.752 -10.150 -6.828 1.00 25.00 C ATOM 389 CG HIS B 5 -5.231 -10.515 -5.463 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.643 -10.037 -4.289 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.260 -11.298 -5.042 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.318 -10.507 -3.247 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.281 -11.290 -3.678 1.00 25.00 N ATOM 0 H HIS B 5 -7.101 -9.743 -7.673 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.052 -8.054 -6.530 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.071 -10.917 -7.533 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.662 -10.147 -6.833 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -3.828 -9.426 -4.241 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -6.945 -11.836 -5.680 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.109 -10.282 -2.212 1.00 25.00 H new ATOM 402 N LEU B 6 -3.567 -7.539 -8.524 1.00 25.00 N ATOM 403 CA LEU B 6 -2.789 -7.097 -9.686 1.00 25.00 C ATOM 404 C LEU B 6 -1.350 -6.977 -9.285 1.00 25.00 C ATOM 405 O LEU B 6 -1.047 -6.600 -8.161 1.00 25.00 O ATOM 406 CB LEU B 6 -3.301 -5.737 -10.166 1.00 25.00 C ATOM 407 CG LEU B 6 -4.675 -5.735 -10.838 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.245 -4.329 -10.847 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.602 -6.261 -12.246 1.00 25.00 C ATOM 0 H LEU B 6 -3.285 -7.098 -7.648 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.892 -7.820 -10.495 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.336 -5.062 -9.311 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.575 -5.325 -10.867 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.328 -6.393 -10.264 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.223 -4.336 -11.327 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.346 -3.971 -9.823 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.575 -3.668 -11.398 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.596 -6.245 -12.692 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.930 -5.635 -12.834 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.226 -7.284 -12.233 1.00 25.00 H new ATOM 421 N CYS B 7 -0.453 -7.286 -10.198 1.00 25.00 N ATOM 422 CA CYS B 7 0.972 -7.194 -9.901 1.00 25.00 C ATOM 423 C CYS B 7 1.741 -6.948 -11.204 1.00 25.00 C ATOM 424 O CYS B 7 1.157 -7.008 -12.284 1.00 25.00 O ATOM 425 CB CYS B 7 1.470 -8.448 -9.170 1.00 25.00 C ATOM 426 SG CYS B 7 2.759 -8.095 -7.919 1.00 25.00 S ATOM 0 H CYS B 7 -0.675 -7.600 -11.143 1.00 25.00 H new ATOM 0 HA CYS B 7 1.148 -6.355 -9.228 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.625 -8.936 -8.683 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.867 -9.152 -9.901 1.00 25.00 H new ATOM 431 N GLY B 8 3.027 -6.622 -11.089 1.00 25.00 N ATOM 432 CA GLY B 8 3.870 -6.374 -12.258 1.00 25.00 C ATOM 433 C GLY B 8 3.297 -5.384 -13.266 1.00 25.00 C ATOM 434 O GLY B 8 2.610 -4.415 -12.922 1.00 25.00 O ATOM 0 H GLY B 8 3.509 -6.523 -10.196 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.837 -6.005 -11.918 1.00 25.00 H new ATOM 0 HA3 GLY B 8 4.051 -7.322 -12.765 1.00 25.00 H new ATOM 438 N SER B 9 3.552 -5.660 -14.524 1.00 25.00 N ATOM 439 CA SER B 9 3.057 -4.838 -15.623 1.00 25.00 C ATOM 440 C SER B 9 1.533 -4.742 -15.653 1.00 25.00 C ATOM 441 O SER B 9 0.996 -3.756 -16.122 1.00 25.00 O ATOM 442 CB SER B 9 3.555 -5.413 -16.946 1.00 25.00 C ATOM 443 OG SER B 9 4.895 -5.883 -16.787 1.00 25.00 O ATOM 0 H SER B 9 4.109 -6.461 -14.823 1.00 25.00 H new ATOM 0 HA SER B 9 3.439 -3.829 -15.470 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.908 -6.229 -17.267 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.516 -4.651 -17.724 1.00 25.00 H new ATOM 0 HG SER B 9 5.214 -6.254 -17.636 1.00 25.00 H new ATOM 449 N HIS B 10 0.845 -5.749 -15.120 1.00 25.00 N ATOM 450 CA HIS B 10 -0.618 -5.712 -15.023 1.00 25.00 C ATOM 451 C HIS B 10 -1.064 -4.615 -14.047 1.00 25.00 C ATOM 452 O HIS B 10 -2.012 -3.853 -14.324 1.00 25.00 O ATOM 453 CB HIS B 10 -1.120 -7.083 -14.566 1.00 25.00 C ATOM 454 CG HIS B 10 -2.305 -7.578 -15.344 1.00 25.00 C ATOM 455 ND1 HIS B 10 -2.892 -8.835 -15.150 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.037 -7.014 -16.342 1.00 25.00 C ATOM 457 CE1 HIS B 10 -3.892 -8.976 -16.002 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.004 -7.898 -16.728 1.00 25.00 N ATOM 0 H HIS B 10 1.272 -6.598 -14.749 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.044 -5.480 -15.999 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.309 -7.806 -14.655 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.385 -7.030 -13.510 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -2.880 -6.031 -16.760 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.521 -9.850 -16.085 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -4.697 -7.742 -17.460 1.00 25.00 H new ATOM 467 N LEU B 11 -0.311 -4.474 -12.965 1.00 25.00 N ATOM 468 CA LEU B 11 -0.545 -3.411 -11.990 1.00 25.00 C ATOM 469 C LEU B 11 -0.282 -2.058 -12.659 1.00 25.00 C ATOM 470 O LEU B 11 -1.094 -1.141 -12.565 1.00 25.00 O ATOM 471 CB LEU B 11 0.374 -3.570 -10.782 1.00 25.00 C ATOM 472 CG LEU B 11 -0.214 -3.255 -9.404 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.910 -3.404 -8.365 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.786 -1.828 -9.339 1.00 25.00 C ATOM 0 H LEU B 11 0.473 -5.085 -12.737 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.577 -3.468 -11.645 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.736 -4.598 -10.767 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.242 -2.929 -10.932 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.034 -3.944 -9.203 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.519 -3.185 -7.372 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.293 -4.424 -8.387 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.716 -2.709 -8.599 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.193 -1.644 -8.345 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.007 -1.109 -9.545 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.577 -1.719 -10.081 1.00 25.00 H new ATOM 486 N VAL B 12 0.823 -1.970 -13.392 1.00 25.00 N ATOM 487 CA VAL B 12 1.183 -0.730 -14.102 1.00 25.00 C ATOM 488 C VAL B 12 0.075 -0.374 -15.111 1.00 25.00 C ATOM 489 O VAL B 12 -0.307 0.770 -15.213 1.00 25.00 O ATOM 490 CB VAL B 12 2.554 -0.837 -14.819 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.921 0.456 -15.581 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.668 -1.170 -13.790 1.00 25.00 C ATOM 0 H VAL B 12 1.487 -2.734 -13.515 1.00 25.00 H new ATOM 0 HA VAL B 12 1.276 0.063 -13.360 1.00 25.00 H new ATOM 0 HB VAL B 12 2.472 -1.639 -15.552 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.889 0.330 -16.066 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.162 0.662 -16.335 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.972 1.289 -14.880 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.627 -1.243 -14.303 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.717 -0.381 -13.039 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.443 -2.120 -13.305 1.00 25.00 H new ATOM 502 N GLU B 13 -0.461 -1.354 -15.826 1.00 25.00 N ATOM 503 CA GLU B 13 -1.543 -1.118 -16.773 1.00 25.00 C ATOM 504 C GLU B 13 -2.763 -0.560 -16.082 1.00 25.00 C ATOM 505 O GLU B 13 -3.368 0.378 -16.573 1.00 25.00 O ATOM 506 CB GLU B 13 -1.941 -2.412 -17.480 1.00 25.00 C ATOM 507 CG GLU B 13 -1.087 -2.738 -18.693 1.00 25.00 C ATOM 508 CD GLU B 13 -1.332 -4.135 -19.206 1.00 25.00 C ATOM 509 OE1 GLU B 13 -1.893 -4.990 -18.574 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.869 -4.341 -20.403 1.00 25.00 O ATOM 0 H GLU B 13 -0.161 -2.327 -15.767 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.174 -0.396 -17.501 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.877 -3.237 -16.770 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.983 -2.339 -17.791 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.297 -2.020 -19.486 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.034 -2.628 -18.434 1.00 25.00 H new ATOM 518 N ALA B 14 -3.144 -1.126 -14.948 1.00 25.00 N ATOM 519 CA ALA B 14 -4.312 -0.634 -14.226 1.00 25.00 C ATOM 520 C ALA B 14 -4.110 0.815 -13.762 1.00 25.00 C ATOM 521 O ALA B 14 -4.992 1.655 -13.927 1.00 25.00 O ATOM 522 CB ALA B 14 -4.584 -1.523 -13.056 1.00 25.00 C ATOM 0 H ALA B 14 -2.671 -1.916 -14.510 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.169 -0.648 -14.900 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.457 -1.156 -12.516 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.774 -2.538 -13.406 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.720 -1.524 -12.392 1.00 25.00 H new ATOM 528 N LEU B 15 -2.932 1.105 -13.218 1.00 25.00 N ATOM 529 CA LEU B 15 -2.577 2.462 -12.753 1.00 25.00 C ATOM 530 C LEU B 15 -2.569 3.432 -13.943 1.00 25.00 C ATOM 531 O LEU B 15 -2.986 4.588 -13.831 1.00 25.00 O ATOM 532 CB LEU B 15 -1.192 2.446 -12.085 1.00 25.00 C ATOM 533 CG LEU B 15 -1.078 3.098 -10.699 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.328 2.863 -10.146 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.361 4.598 -10.712 1.00 25.00 C ATOM 0 H LEU B 15 -2.192 0.416 -13.083 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.317 2.792 -12.024 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.870 1.408 -11.999 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.488 2.944 -12.752 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.836 2.634 -10.068 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.414 3.324 -9.162 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.512 1.792 -10.062 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.062 3.305 -10.819 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.263 4.995 -9.702 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.648 5.097 -11.369 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.374 4.774 -11.075 1.00 25.00 H new ATOM 547 N TYR B 16 -2.114 2.957 -15.093 1.00 25.00 N ATOM 548 CA TYR B 16 -2.127 3.764 -16.314 1.00 25.00 C ATOM 549 C TYR B 16 -3.544 4.060 -16.751 1.00 25.00 C ATOM 550 O TYR B 16 -3.865 5.196 -17.122 1.00 25.00 O ATOM 551 CB TYR B 16 -1.379 3.043 -17.436 1.00 25.00 C ATOM 552 CG TYR B 16 -1.534 3.720 -18.774 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.773 4.859 -19.100 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.467 3.245 -19.720 1.00 25.00 C ATOM 555 CE1 TYR B 16 -0.927 5.501 -20.342 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.631 3.890 -20.965 1.00 25.00 C ATOM 557 CZ TYR B 16 -1.847 5.011 -21.257 1.00 25.00 C ATOM 558 OH TYR B 16 -2.000 5.642 -22.472 1.00 25.00 O ATOM 0 H TYR B 16 -1.731 2.019 -15.211 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.626 4.708 -16.099 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.320 2.988 -17.183 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.743 2.018 -17.509 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.061 5.245 -18.386 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.064 2.376 -19.488 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.332 6.370 -20.582 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.351 3.523 -21.681 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.682 5.176 -22.999 1.00 25.00 H new ATOM 568 N LEU B 17 -4.403 3.061 -16.730 1.00 25.00 N ATOM 569 CA LEU B 17 -5.773 3.258 -17.209 1.00 25.00 C ATOM 570 C LEU B 17 -6.518 4.233 -16.333 1.00 25.00 C ATOM 571 O LEU B 17 -7.266 5.073 -16.833 1.00 25.00 O ATOM 572 CB LEU B 17 -6.512 1.906 -17.209 1.00 25.00 C ATOM 573 CG LEU B 17 -6.112 0.934 -18.345 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.591 -0.492 -18.050 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.700 1.387 -19.682 1.00 25.00 C ATOM 0 H LEU B 17 -4.192 2.121 -16.396 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.730 3.664 -18.219 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.335 1.414 -16.253 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.583 2.096 -17.276 1.00 25.00 H new ATOM 0 HG LEU B 17 -5.024 0.941 -18.404 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.295 -1.151 -18.866 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.142 -0.841 -17.120 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.677 -0.499 -17.954 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.405 0.688 -20.465 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.787 1.414 -19.611 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.327 2.382 -19.925 1.00 25.00 H new ATOM 587 N VAL B 18 -6.331 4.135 -15.025 1.00 25.00 N ATOM 588 CA VAL B 18 -7.012 5.060 -14.130 1.00 25.00 C ATOM 589 C VAL B 18 -6.387 6.471 -14.124 1.00 25.00 C ATOM 590 O VAL B 18 -7.119 7.452 -14.070 1.00 25.00 O ATOM 591 CB VAL B 18 -7.166 4.486 -12.696 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.825 4.244 -12.022 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.019 5.384 -11.818 1.00 25.00 C ATOM 0 H VAL B 18 -5.732 3.446 -14.569 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.016 5.178 -14.537 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.668 3.526 -12.813 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.988 3.843 -11.022 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.246 3.531 -12.609 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.278 5.184 -11.951 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.102 4.947 -10.823 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.555 6.368 -11.745 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.013 5.483 -12.255 1.00 25.00 H new ATOM 603 N CYS B 19 -5.062 6.569 -14.152 1.00 25.00 N ATOM 604 CA CYS B 19 -4.394 7.877 -13.965 1.00 25.00 C ATOM 605 C CYS B 19 -3.301 8.282 -14.969 1.00 25.00 C ATOM 606 O CYS B 19 -3.017 9.470 -15.172 1.00 25.00 O ATOM 607 CB CYS B 19 -3.750 7.932 -12.586 1.00 25.00 C ATOM 608 SG CYS B 19 -3.744 9.622 -11.894 1.00 25.00 S ATOM 0 H CYS B 19 -4.429 5.782 -14.299 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.214 8.579 -14.117 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.286 7.266 -11.910 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.726 7.564 -12.650 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.186 9.608 -10.720 1.00 25.00 H new ATOM 613 N GLY B 20 -2.701 7.305 -15.626 1.00 25.00 N ATOM 614 CA GLY B 20 -1.715 7.614 -16.649 1.00 25.00 C ATOM 615 C GLY B 20 -2.385 8.352 -17.795 1.00 25.00 C ATOM 616 O GLY B 20 -1.821 9.264 -18.378 1.00 25.00 O ATOM 0 H GLY B 20 -2.873 6.311 -15.475 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -0.917 8.225 -16.227 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.255 6.696 -17.014 1.00 25.00 H new