USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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= -0.256 K(o=-0.26,f=-3!) USER MOD Single : A 8 THR OG1 : rot -168:sc= 0.11 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0267 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.29 K(o=-0.29,f=-1.5) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= -0.358! C(o=-1.1!,f=-0.36!) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : B 5 HIS : no HE2:sc= -6.55! C(o=-6.5!,f=-8.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.51 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.803 5.014 2.843 1.00 0.00 N ATOM 11 CA ILE A 2 2.179 4.921 2.283 1.00 0.00 C ATOM 12 C ILE A 2 2.199 5.626 0.930 1.00 0.00 C ATOM 13 O ILE A 2 3.174 6.242 0.545 1.00 0.00 O ATOM 14 CB ILE A 2 2.566 3.453 2.104 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.894 3.366 1.348 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.479 2.735 1.307 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.981 2.837 2.285 1.00 0.00 C ATOM 0 HA ILE A 2 2.890 5.392 2.961 1.00 0.00 H new ATOM 0 HB ILE A 2 2.672 2.982 3.081 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.791 2.708 0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.173 4.349 0.968 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.754 1.688 1.179 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.532 2.799 1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.374 3.205 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.927 2.775 1.747 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.090 3.512 3.134 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.702 1.846 2.643 1.00 0.00 H new ATOM 29 N VAL A 3 1.115 5.542 0.213 1.00 0.00 N ATOM 30 CA VAL A 3 1.036 6.205 -1.114 1.00 0.00 C ATOM 31 C VAL A 3 1.485 7.664 -0.973 1.00 0.00 C ATOM 32 O VAL A 3 1.939 8.277 -1.918 1.00 0.00 O ATOM 33 CB VAL A 3 -0.417 6.124 -1.610 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.756 7.325 -2.494 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.604 4.838 -2.416 1.00 0.00 C ATOM 0 H VAL A 3 0.274 5.038 0.493 1.00 0.00 H new ATOM 0 HA VAL A 3 1.688 5.712 -1.835 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.081 6.127 -0.746 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.789 7.247 -2.834 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.631 8.245 -1.922 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.090 7.341 -3.357 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.633 4.777 -2.770 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.073 4.842 -3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.386 3.977 -1.784 1.00 0.00 H new ATOM 45 N GLU A 4 1.358 8.226 0.198 1.00 0.00 N ATOM 46 CA GLU A 4 1.774 9.643 0.392 1.00 0.00 C ATOM 47 C GLU A 4 3.094 9.690 1.164 1.00 0.00 C ATOM 48 O GLU A 4 3.955 10.502 0.890 1.00 0.00 O ATOM 49 CB GLU A 4 0.696 10.390 1.178 1.00 0.00 C ATOM 50 CG GLU A 4 -0.562 10.518 0.318 1.00 0.00 C ATOM 51 CD GLU A 4 -1.185 11.899 0.526 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.593 12.866 0.077 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.242 11.966 1.131 1.00 0.00 O ATOM 0 H GLU A 4 0.984 7.765 1.028 1.00 0.00 H new ATOM 0 HA GLU A 4 1.907 10.116 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.467 9.856 2.100 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.057 11.378 1.463 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.313 10.375 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.278 9.741 0.585 1.00 0.00 H new ATOM 60 N GLN A 5 3.265 8.827 2.126 1.00 0.00 N ATOM 61 CA GLN A 5 4.532 8.831 2.907 1.00 0.00 C ATOM 62 C GLN A 5 5.700 8.501 1.976 1.00 0.00 C ATOM 63 O GLN A 5 6.831 8.867 2.227 1.00 0.00 O ATOM 64 CB GLN A 5 4.451 7.782 4.018 1.00 0.00 C ATOM 65 CG GLN A 5 5.169 8.301 5.264 1.00 0.00 C ATOM 66 CD GLN A 5 5.706 7.119 6.072 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.735 6.003 5.591 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.134 7.316 7.290 1.00 0.00 N ATOM 0 H GLN A 5 2.584 8.121 2.404 1.00 0.00 H new ATOM 0 HA GLN A 5 4.685 9.815 3.350 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.409 7.563 4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.906 6.849 3.685 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.988 8.961 4.977 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.483 8.890 5.873 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.110 8.252 7.694 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.493 6.534 7.837 1.00 0.00 H new ATOM 77 N CYS A 6 5.434 7.809 0.901 1.00 0.00 N ATOM 78 CA CYS A 6 6.525 7.454 -0.048 1.00 0.00 C ATOM 79 C CYS A 6 6.426 8.331 -1.295 1.00 0.00 C ATOM 80 O CYS A 6 7.408 8.610 -1.952 1.00 0.00 O ATOM 81 CB CYS A 6 6.388 5.987 -0.455 1.00 0.00 C ATOM 82 SG CYS A 6 6.999 4.922 0.874 1.00 0.00 S ATOM 0 H CYS A 6 4.507 7.474 0.640 1.00 0.00 H new ATOM 0 HA CYS A 6 7.489 7.614 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.344 5.755 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.950 5.800 -1.370 1.00 0.00 H new ATOM 87 N CYS A 7 5.245 8.762 -1.626 1.00 0.00 N ATOM 88 CA CYS A 7 5.076 9.617 -2.835 1.00 0.00 C ATOM 89 C CYS A 7 5.116 11.093 -2.430 1.00 0.00 C ATOM 90 O CYS A 7 5.489 11.948 -3.207 1.00 0.00 O ATOM 91 CB CYS A 7 3.735 9.300 -3.502 1.00 0.00 C ATOM 92 SG CYS A 7 3.848 9.660 -5.271 1.00 0.00 S ATOM 0 H CYS A 7 4.387 8.561 -1.113 1.00 0.00 H new ATOM 0 HA CYS A 7 5.885 9.416 -3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.478 8.252 -3.348 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.941 9.893 -3.048 1.00 0.00 H new ATOM 97 N THR A 8 4.746 11.397 -1.216 1.00 0.00 N ATOM 98 CA THR A 8 4.774 12.815 -0.762 1.00 0.00 C ATOM 99 C THR A 8 6.076 13.067 -0.005 1.00 0.00 C ATOM 100 O THR A 8 6.716 14.088 -0.159 1.00 0.00 O ATOM 101 CB THR A 8 3.585 13.081 0.164 1.00 0.00 C ATOM 102 OG1 THR A 8 2.396 12.593 -0.445 1.00 0.00 O ATOM 103 CG2 THR A 8 3.455 14.584 0.411 1.00 0.00 C ATOM 0 H THR A 8 4.426 10.724 -0.519 1.00 0.00 H new ATOM 0 HA THR A 8 4.712 13.479 -1.624 1.00 0.00 H new ATOM 0 HB THR A 8 3.742 12.572 1.115 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.616 12.923 0.048 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.608 14.772 1.071 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.367 14.956 0.877 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.297 15.096 -0.538 1.00 0.00 H new ATOM 111 N SER A 9 6.471 12.130 0.802 1.00 0.00 N ATOM 112 CA SER A 9 7.736 12.282 1.574 1.00 0.00 C ATOM 113 C SER A 9 8.667 11.117 1.235 1.00 0.00 C ATOM 114 O SER A 9 8.517 10.467 0.218 1.00 0.00 O ATOM 115 CB SER A 9 7.426 12.273 3.072 1.00 0.00 C ATOM 116 OG SER A 9 7.724 13.550 3.620 1.00 0.00 O ATOM 0 H SER A 9 5.970 11.256 0.964 1.00 0.00 H new ATOM 0 HA SER A 9 8.217 13.225 1.314 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.376 12.030 3.237 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.014 11.503 3.572 1.00 0.00 H new ATOM 0 HG SER A 9 7.525 13.549 4.580 1.00 0.00 H new ATOM 122 N ILE A 10 9.627 10.842 2.073 1.00 0.00 N ATOM 123 CA ILE A 10 10.561 9.715 1.789 1.00 0.00 C ATOM 124 C ILE A 10 10.325 8.589 2.796 1.00 0.00 C ATOM 125 O ILE A 10 9.925 8.819 3.920 1.00 0.00 O ATOM 126 CB ILE A 10 12.012 10.202 1.912 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.373 11.094 0.719 1.00 0.00 C ATOM 128 CG2 ILE A 10 12.953 9.002 1.942 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.642 12.428 0.842 1.00 0.00 C ATOM 0 H ILE A 10 9.806 11.347 2.941 1.00 0.00 H new ATOM 0 HA ILE A 10 10.382 9.349 0.778 1.00 0.00 H new ATOM 0 HB ILE A 10 12.114 10.775 2.833 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.450 11.259 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.098 10.601 -0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.983 9.349 2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.709 8.370 2.796 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.840 8.428 1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.898 13.063 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.566 12.254 0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.939 12.922 1.767 1.00 0.00 H new ATOM 141 N CYS A 11 10.582 7.372 2.403 1.00 0.00 N ATOM 142 CA CYS A 11 10.385 6.229 3.340 1.00 0.00 C ATOM 143 C CYS A 11 11.626 5.333 3.314 1.00 0.00 C ATOM 144 O CYS A 11 12.136 4.995 2.263 1.00 0.00 O ATOM 145 CB CYS A 11 9.156 5.409 2.928 1.00 0.00 C ATOM 146 SG CYS A 11 8.918 5.492 1.134 1.00 0.00 S ATOM 0 H CYS A 11 10.920 7.119 1.474 1.00 0.00 H new ATOM 0 HA CYS A 11 10.229 6.618 4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.282 4.371 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.270 5.788 3.437 1.00 0.00 H new ATOM 151 N SER A 12 12.117 4.948 4.460 1.00 0.00 N ATOM 152 CA SER A 12 13.325 4.078 4.498 1.00 0.00 C ATOM 153 C SER A 12 12.919 2.630 4.224 1.00 0.00 C ATOM 154 O SER A 12 11.829 2.208 4.556 1.00 0.00 O ATOM 155 CB SER A 12 13.976 4.170 5.880 1.00 0.00 C ATOM 156 OG SER A 12 13.232 3.385 6.802 1.00 0.00 O ATOM 0 H SER A 12 11.733 5.199 5.371 1.00 0.00 H new ATOM 0 HA SER A 12 14.034 4.408 3.738 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.007 3.818 5.834 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.008 5.208 6.211 1.00 0.00 H new ATOM 0 HG SER A 12 13.647 3.440 7.688 1.00 0.00 H new ATOM 162 N LEU A 13 13.785 1.867 3.619 1.00 0.00 N ATOM 163 CA LEU A 13 13.447 0.447 3.324 1.00 0.00 C ATOM 164 C LEU A 13 12.845 -0.202 4.573 1.00 0.00 C ATOM 165 O LEU A 13 11.844 -0.886 4.506 1.00 0.00 O ATOM 166 CB LEU A 13 14.713 -0.307 2.915 1.00 0.00 C ATOM 167 CG LEU A 13 14.988 -0.076 1.429 1.00 0.00 C ATOM 168 CD1 LEU A 13 15.334 1.396 1.196 1.00 0.00 C ATOM 169 CD2 LEU A 13 16.163 -0.951 0.986 1.00 0.00 C ATOM 0 H LEU A 13 14.712 2.165 3.316 1.00 0.00 H new ATOM 0 HA LEU A 13 12.725 0.407 2.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.560 0.035 3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.594 -1.372 3.112 1.00 0.00 H new ATOM 0 HG LEU A 13 14.101 -0.337 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 13 15.530 1.560 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 13 14.498 2.021 1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 13 16.221 1.657 1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.360 -0.787 -0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 13 17.049 -0.690 1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.918 -2.000 1.151 1.00 0.00 H new ATOM 181 N TYR A 14 13.445 0.010 5.712 1.00 0.00 N ATOM 182 CA TYR A 14 12.904 -0.595 6.960 1.00 0.00 C ATOM 183 C TYR A 14 11.403 -0.325 7.037 1.00 0.00 C ATOM 184 O TYR A 14 10.606 -1.231 7.173 1.00 0.00 O ATOM 185 CB TYR A 14 13.596 0.027 8.174 1.00 0.00 C ATOM 186 CG TYR A 14 12.873 -0.390 9.434 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.271 -1.653 9.510 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.806 0.485 10.525 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.600 -2.040 10.678 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.136 0.099 11.693 1.00 0.00 C ATOM 191 CZ TYR A 14 11.533 -1.164 11.770 1.00 0.00 C ATOM 192 OH TYR A 14 10.872 -1.545 12.920 1.00 0.00 O ATOM 0 H TYR A 14 14.285 0.575 5.832 1.00 0.00 H new ATOM 0 HA TYR A 14 13.085 -1.670 6.954 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.637 -0.293 8.216 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.600 1.113 8.087 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.324 -2.328 8.669 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.271 1.458 10.466 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.135 -3.013 10.737 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.084 0.774 12.534 1.00 0.00 H new ATOM 0 HH TYR A 14 10.920 -0.822 13.580 1.00 0.00 H new ATOM 202 N GLN A 15 11.011 0.915 6.945 1.00 0.00 N ATOM 203 CA GLN A 15 9.560 1.236 7.006 1.00 0.00 C ATOM 204 C GLN A 15 8.863 0.625 5.791 1.00 0.00 C ATOM 205 O GLN A 15 7.734 0.184 5.863 1.00 0.00 O ATOM 206 CB GLN A 15 9.364 2.754 6.997 1.00 0.00 C ATOM 207 CG GLN A 15 9.741 3.330 8.364 1.00 0.00 C ATOM 208 CD GLN A 15 8.594 3.100 9.350 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.437 2.016 9.876 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.779 4.082 9.625 1.00 0.00 N ATOM 0 H GLN A 15 11.631 1.717 6.831 1.00 0.00 H new ATOM 0 HA GLN A 15 9.134 0.827 7.922 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.980 3.205 6.219 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.327 2.995 6.763 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.651 2.856 8.732 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.950 4.396 8.276 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.910 4.992 9.184 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.011 3.939 10.281 1.00 0.00 H new ATOM 219 N LEU A 16 9.533 0.596 4.671 1.00 0.00 N ATOM 220 CA LEU A 16 8.919 0.014 3.448 1.00 0.00 C ATOM 221 C LEU A 16 8.802 -1.501 3.610 1.00 0.00 C ATOM 222 O LEU A 16 7.989 -2.144 2.975 1.00 0.00 O ATOM 223 CB LEU A 16 9.796 0.340 2.236 1.00 0.00 C ATOM 224 CG LEU A 16 8.914 0.811 1.079 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.217 2.277 0.768 1.00 0.00 C ATOM 226 CD2 LEU A 16 9.201 -0.042 -0.158 1.00 0.00 C ATOM 0 H LEU A 16 10.482 0.952 4.552 1.00 0.00 H new ATOM 0 HA LEU A 16 7.926 0.437 3.298 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.519 1.114 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.365 -0.541 1.938 1.00 0.00 H new ATOM 0 HG LEU A 16 7.865 0.709 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.588 2.612 -0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.014 2.885 1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.266 2.381 0.489 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.573 0.292 -0.984 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.250 0.060 -0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.984 -1.087 0.063 1.00 0.00 H new ATOM 238 N GLU A 17 9.604 -2.076 4.464 1.00 0.00 N ATOM 239 CA GLU A 17 9.532 -3.552 4.671 1.00 0.00 C ATOM 240 C GLU A 17 8.353 -3.873 5.585 1.00 0.00 C ATOM 241 O GLU A 17 7.887 -4.993 5.644 1.00 0.00 O ATOM 242 CB GLU A 17 10.829 -4.049 5.318 1.00 0.00 C ATOM 243 CG GLU A 17 12.004 -3.788 4.376 1.00 0.00 C ATOM 244 CD GLU A 17 13.295 -3.667 5.189 1.00 0.00 C ATOM 245 OE1 GLU A 17 13.285 -4.067 6.342 1.00 0.00 O ATOM 246 OE2 GLU A 17 14.271 -3.178 4.645 1.00 0.00 O ATOM 0 H GLU A 17 10.304 -1.591 5.026 1.00 0.00 H new ATOM 0 HA GLU A 17 9.399 -4.047 3.709 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.992 -3.540 6.268 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.754 -5.114 5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.092 -4.600 3.654 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.832 -2.873 3.808 1.00 0.00 H new ATOM 253 N ASN A 18 7.855 -2.891 6.280 1.00 0.00 N ATOM 254 CA ASN A 18 6.690 -3.128 7.173 1.00 0.00 C ATOM 255 C ASN A 18 5.427 -3.229 6.317 1.00 0.00 C ATOM 256 O ASN A 18 4.331 -3.385 6.821 1.00 0.00 O ATOM 257 CB ASN A 18 6.551 -1.953 8.140 1.00 0.00 C ATOM 258 CG ASN A 18 7.139 -2.336 9.499 1.00 0.00 C ATOM 259 OD1 ASN A 18 6.495 -2.998 10.289 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.346 -1.944 9.807 1.00 0.00 N ATOM 0 H ASN A 18 8.205 -1.933 6.268 1.00 0.00 H new ATOM 0 HA ASN A 18 6.833 -4.050 7.737 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.066 -1.079 7.743 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.501 -1.681 8.250 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.748 -2.193 10.711 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.887 -1.388 9.144 1.00 0.00 H new ATOM 267 N TYR A 19 5.573 -3.127 5.023 1.00 0.00 N ATOM 268 CA TYR A 19 4.396 -3.199 4.126 1.00 0.00 C ATOM 269 C TYR A 19 4.374 -4.554 3.417 1.00 0.00 C ATOM 270 O TYR A 19 3.449 -4.875 2.696 1.00 0.00 O ATOM 271 CB TYR A 19 4.510 -2.072 3.105 1.00 0.00 C ATOM 272 CG TYR A 19 4.395 -0.747 3.828 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.134 -0.184 4.075 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.552 -0.085 4.263 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.033 1.039 4.753 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.450 1.137 4.941 1.00 0.00 C ATOM 277 CZ TYR A 19 4.190 1.698 5.186 1.00 0.00 C ATOM 278 OH TYR A 19 4.090 2.903 5.854 1.00 0.00 O ATOM 0 H TYR A 19 6.467 -2.996 4.550 1.00 0.00 H new ATOM 0 HA TYR A 19 3.473 -3.093 4.696 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.463 -2.134 2.579 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.725 -2.162 2.354 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.241 -0.693 3.743 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.524 -0.518 4.075 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.062 1.473 4.941 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.342 1.646 5.274 1.00 0.00 H new ATOM 0 HH TYR A 19 4.987 3.224 6.085 1.00 0.00 H new ATOM 288 N CYS A 20 5.383 -5.356 3.620 1.00 0.00 N ATOM 289 CA CYS A 20 5.412 -6.690 2.964 1.00 0.00 C ATOM 290 C CYS A 20 4.601 -7.679 3.801 1.00 0.00 C ATOM 291 O CYS A 20 4.021 -7.323 4.808 1.00 0.00 O ATOM 292 CB CYS A 20 6.856 -7.183 2.857 1.00 0.00 C ATOM 293 SG CYS A 20 7.961 -5.792 2.506 1.00 0.00 S ATOM 0 H CYS A 20 6.187 -5.144 4.211 1.00 0.00 H new ATOM 0 HA CYS A 20 4.984 -6.612 1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.153 -7.668 3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.936 -7.930 2.067 1.00 0.00 H new ATOM 352 N ASN B 3 17.014 7.176 1.255 1.00 0.00 N ATOM 353 CA ASN B 3 15.903 8.167 1.335 1.00 0.00 C ATOM 354 C ASN B 3 15.469 8.563 -0.074 1.00 0.00 C ATOM 355 O ASN B 3 16.196 9.208 -0.804 1.00 0.00 O ATOM 356 CB ASN B 3 16.379 9.408 2.094 1.00 0.00 C ATOM 357 CG ASN B 3 17.046 8.983 3.403 1.00 0.00 C ATOM 358 OD1 ASN B 3 17.413 9.895 4.260 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 17.236 7.808 3.649 1.00 0.00 N flip ATOM 0 HA ASN B 3 15.058 7.723 1.861 1.00 0.00 H new ATOM 0 HB2 ASN B 3 17.082 9.973 1.482 1.00 0.00 H new ATOM 0 HB3 ASN B 3 15.535 10.066 2.301 1.00 0.00 H new ATOM 0 HD21 ASN B 3 16.949 7.094 2.979 1.00 0.00 H new ATOM 0 HD22 ASN B 3 17.682 7.536 4.525 1.00 0.00 H new ATOM 366 N GLN B 4 14.289 8.166 -0.467 1.00 0.00 N ATOM 367 CA GLN B 4 13.808 8.499 -1.830 1.00 0.00 C ATOM 368 C GLN B 4 12.274 8.508 -1.857 1.00 0.00 C ATOM 369 O GLN B 4 11.622 8.072 -0.926 1.00 0.00 O ATOM 370 CB GLN B 4 14.329 7.429 -2.776 1.00 0.00 C ATOM 371 CG GLN B 4 13.611 7.520 -4.123 1.00 0.00 C ATOM 372 CD GLN B 4 14.255 6.548 -5.113 1.00 0.00 C ATOM 373 OE1 GLN B 4 14.694 5.480 -4.734 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.333 6.875 -6.374 1.00 0.00 N ATOM 0 H GLN B 4 13.639 7.624 0.102 1.00 0.00 H new ATOM 0 HA GLN B 4 14.164 9.485 -2.128 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.403 7.551 -2.919 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.176 6.442 -2.340 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.554 7.283 -4.000 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.667 8.538 -4.508 1.00 0.00 H new ATOM 0 HE21 GLN B 4 13.965 7.771 -6.692 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.762 6.234 -7.041 1.00 0.00 H new ATOM 383 N HIS B 5 11.698 9.001 -2.923 1.00 0.00 N ATOM 384 CA HIS B 5 10.212 9.041 -3.025 1.00 0.00 C ATOM 385 C HIS B 5 9.720 7.854 -3.861 1.00 0.00 C ATOM 386 O HIS B 5 10.224 7.587 -4.934 1.00 0.00 O ATOM 387 CB HIS B 5 9.780 10.338 -3.715 1.00 0.00 C ATOM 388 CG HIS B 5 10.104 11.519 -2.842 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.159 12.074 -2.006 1.00 0.00 N ATOM 390 CD2 HIS B 5 11.254 12.247 -2.702 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.750 13.109 -1.391 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.032 13.254 -1.787 1.00 0.00 N ATOM 0 H HIS B 5 12.196 9.378 -3.729 1.00 0.00 H new ATOM 0 HA HIS B 5 9.786 8.992 -2.023 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.287 10.435 -4.675 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.710 10.311 -3.921 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.197 11.759 -1.880 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.182 12.063 -3.222 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.261 13.747 -0.669 1.00 0.00 H new ATOM 400 N LEU B 6 8.729 7.152 -3.386 1.00 0.00 N ATOM 401 CA LEU B 6 8.189 5.997 -4.158 1.00 0.00 C ATOM 402 C LEU B 6 6.705 6.247 -4.442 1.00 0.00 C ATOM 403 O LEU B 6 6.052 6.995 -3.741 1.00 0.00 O ATOM 404 CB LEU B 6 8.357 4.710 -3.345 1.00 0.00 C ATOM 405 CG LEU B 6 9.719 4.087 -3.650 1.00 0.00 C ATOM 406 CD1 LEU B 6 10.803 5.163 -3.566 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.016 2.988 -2.629 1.00 0.00 C ATOM 0 H LEU B 6 8.268 7.329 -2.493 1.00 0.00 H new ATOM 0 HA LEU B 6 8.730 5.890 -5.098 1.00 0.00 H new ATOM 0 HB2 LEU B 6 8.275 4.927 -2.280 1.00 0.00 H new ATOM 0 HB3 LEU B 6 7.561 4.007 -3.589 1.00 0.00 H new ATOM 0 HG LEU B 6 9.706 3.660 -4.653 1.00 0.00 H new ATOM 0 HD11 LEU B 6 11.774 4.719 -3.783 1.00 0.00 H new ATOM 0 HD12 LEU B 6 10.593 5.949 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU B 6 10.815 5.589 -2.563 1.00 0.00 H new ATOM 0 HD21 LEU B 6 10.987 2.543 -2.846 1.00 0.00 H new ATOM 0 HD22 LEU B 6 10.028 3.416 -1.627 1.00 0.00 H new ATOM 0 HD23 LEU B 6 9.244 2.220 -2.686 1.00 0.00 H new ATOM 419 N CYS B 7 6.165 5.639 -5.465 1.00 0.00 N ATOM 420 CA CYS B 7 4.725 5.868 -5.788 1.00 0.00 C ATOM 421 C CYS B 7 4.147 4.657 -6.528 1.00 0.00 C ATOM 422 O CYS B 7 4.685 4.209 -7.522 1.00 0.00 O ATOM 423 CB CYS B 7 4.594 7.098 -6.689 1.00 0.00 C ATOM 424 SG CYS B 7 5.391 8.521 -5.905 1.00 0.00 S ATOM 0 H CYS B 7 6.655 4.997 -6.088 1.00 0.00 H new ATOM 0 HA CYS B 7 4.179 6.020 -4.857 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.053 6.901 -7.658 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.542 7.315 -6.873 1.00 0.00 H new ATOM 429 N GLY B 8 3.041 4.143 -6.058 1.00 0.00 N ATOM 430 CA GLY B 8 2.391 2.976 -6.729 1.00 0.00 C ATOM 431 C GLY B 8 3.441 2.000 -7.263 1.00 0.00 C ATOM 432 O GLY B 8 4.152 1.362 -6.512 1.00 0.00 O ATOM 0 H GLY B 8 2.554 4.485 -5.229 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.737 2.463 -6.023 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.763 3.326 -7.549 1.00 0.00 H new ATOM 436 N SER B 9 3.531 1.869 -8.560 1.00 0.00 N ATOM 437 CA SER B 9 4.523 0.926 -9.153 1.00 0.00 C ATOM 438 C SER B 9 5.846 1.030 -8.398 1.00 0.00 C ATOM 439 O SER B 9 6.221 0.129 -7.684 1.00 0.00 O ATOM 440 CB SER B 9 4.746 1.272 -10.626 1.00 0.00 C ATOM 441 OG SER B 9 4.726 0.079 -11.397 1.00 0.00 O ATOM 0 H SER B 9 2.959 2.376 -9.235 1.00 0.00 H new ATOM 0 HA SER B 9 4.141 -0.092 -9.075 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.971 1.955 -10.972 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.701 1.783 -10.751 1.00 0.00 H new ATOM 0 HG SER B 9 4.867 0.298 -12.342 1.00 0.00 H new ATOM 447 N ASP B 10 6.553 2.120 -8.537 1.00 0.00 N ATOM 448 CA ASP B 10 7.846 2.256 -7.804 1.00 0.00 C ATOM 449 C ASP B 10 7.639 1.786 -6.366 1.00 0.00 C ATOM 450 O ASP B 10 8.504 1.179 -5.768 1.00 0.00 O ATOM 451 CB ASP B 10 8.294 3.719 -7.809 1.00 0.00 C ATOM 452 CG ASP B 10 8.813 4.091 -9.199 1.00 0.00 C ATOM 453 OD1 ASP B 10 8.701 3.268 -10.092 1.00 0.00 O ATOM 454 OD2 ASP B 10 9.314 5.194 -9.347 1.00 0.00 O ATOM 0 H ASP B 10 6.295 2.916 -9.121 1.00 0.00 H new ATOM 0 HA ASP B 10 8.614 1.653 -8.288 1.00 0.00 H new ATOM 0 HB2 ASP B 10 7.461 4.366 -7.536 1.00 0.00 H new ATOM 0 HB3 ASP B 10 9.075 3.873 -7.065 1.00 0.00 H new ATOM 459 N LEU B 11 6.482 2.042 -5.814 1.00 0.00 N ATOM 460 CA LEU B 11 6.206 1.586 -4.426 1.00 0.00 C ATOM 461 C LEU B 11 6.089 0.063 -4.441 1.00 0.00 C ATOM 462 O LEU B 11 6.750 -0.631 -3.695 1.00 0.00 O ATOM 463 CB LEU B 11 4.897 2.202 -3.930 1.00 0.00 C ATOM 464 CG LEU B 11 5.199 3.423 -3.061 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.887 4.010 -2.539 1.00 0.00 C ATOM 466 CD2 LEU B 11 6.075 3.003 -1.878 1.00 0.00 C ATOM 0 H LEU B 11 5.719 2.547 -6.266 1.00 0.00 H new ATOM 0 HA LEU B 11 7.011 1.896 -3.759 1.00 0.00 H new ATOM 0 HB2 LEU B 11 4.276 2.492 -4.778 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.332 1.467 -3.357 1.00 0.00 H new ATOM 0 HG LEU B 11 5.724 4.172 -3.654 1.00 0.00 H new ATOM 0 HD11 LEU B 11 4.099 4.881 -1.919 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.261 4.307 -3.380 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.364 3.261 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU B 11 6.291 3.873 -1.258 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.550 2.255 -1.284 1.00 0.00 H new ATOM 0 HD23 LEU B 11 7.009 2.581 -2.249 1.00 0.00 H new ATOM 478 N VAL B 12 5.271 -0.464 -5.313 1.00 0.00 N ATOM 479 CA VAL B 12 5.133 -1.939 -5.409 1.00 0.00 C ATOM 480 C VAL B 12 6.449 -2.498 -5.956 1.00 0.00 C ATOM 481 O VAL B 12 6.721 -3.680 -5.884 1.00 0.00 O ATOM 482 CB VAL B 12 3.961 -2.287 -6.350 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.922 -1.170 -6.316 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.448 -2.468 -7.794 1.00 0.00 C ATOM 0 H VAL B 12 4.693 0.068 -5.963 1.00 0.00 H new ATOM 0 HA VAL B 12 4.924 -2.375 -4.432 1.00 0.00 H new ATOM 0 HB VAL B 12 3.520 -3.222 -6.006 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.096 -1.421 -6.982 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.546 -1.054 -5.300 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.381 -0.236 -6.642 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.601 -2.713 -8.436 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.911 -1.544 -8.140 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.178 -3.276 -7.833 1.00 0.00 H new ATOM 494 N GLU B 13 7.263 -1.636 -6.501 1.00 0.00 N ATOM 495 CA GLU B 13 8.565 -2.059 -7.063 1.00 0.00 C ATOM 496 C GLU B 13 9.584 -2.094 -5.931 1.00 0.00 C ATOM 497 O GLU B 13 10.211 -3.103 -5.679 1.00 0.00 O ATOM 498 CB GLU B 13 8.975 -1.047 -8.132 1.00 0.00 C ATOM 499 CG GLU B 13 8.719 -1.643 -9.516 1.00 0.00 C ATOM 500 CD GLU B 13 9.219 -0.679 -10.592 1.00 0.00 C ATOM 501 OE1 GLU B 13 8.848 0.482 -10.538 1.00 0.00 O ATOM 502 OE2 GLU B 13 9.967 -1.118 -11.451 1.00 0.00 O ATOM 0 H GLU B 13 7.071 -0.637 -6.579 1.00 0.00 H new ATOM 0 HA GLU B 13 8.504 -3.049 -7.516 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.409 -0.123 -8.011 1.00 0.00 H new ATOM 0 HB3 GLU B 13 10.029 -0.792 -8.022 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.227 -2.603 -9.609 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.654 -1.832 -9.650 1.00 0.00 H new ATOM 509 N ALA B 14 9.729 -1.011 -5.214 1.00 0.00 N ATOM 510 CA ALA B 14 10.677 -1.021 -4.072 1.00 0.00 C ATOM 511 C ALA B 14 10.211 -2.123 -3.127 1.00 0.00 C ATOM 512 O ALA B 14 10.970 -2.984 -2.732 1.00 0.00 O ATOM 513 CB ALA B 14 10.648 0.331 -3.358 1.00 0.00 C ATOM 0 H ALA B 14 9.236 -0.132 -5.370 1.00 0.00 H new ATOM 0 HA ALA B 14 11.698 -1.199 -4.408 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.346 0.316 -2.521 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.935 1.117 -4.056 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.642 0.525 -2.987 1.00 0.00 H new ATOM 519 N LEU B 15 8.944 -2.124 -2.802 1.00 0.00 N ATOM 520 CA LEU B 15 8.397 -3.187 -1.933 1.00 0.00 C ATOM 521 C LEU B 15 8.727 -4.523 -2.591 1.00 0.00 C ATOM 522 O LEU B 15 9.131 -5.475 -1.955 1.00 0.00 O ATOM 523 CB LEU B 15 6.881 -3.016 -1.852 1.00 0.00 C ATOM 524 CG LEU B 15 6.536 -1.895 -0.872 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.160 -1.321 -1.213 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.516 -2.452 0.551 1.00 0.00 C ATOM 0 H LEU B 15 8.267 -1.425 -3.108 1.00 0.00 H new ATOM 0 HA LEU B 15 8.819 -3.141 -0.929 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.479 -2.785 -2.839 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.418 -3.948 -1.529 1.00 0.00 H new ATOM 0 HG LEU B 15 7.285 -1.107 -0.945 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.916 -0.522 -0.513 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.173 -0.923 -2.228 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.409 -2.108 -1.141 1.00 0.00 H new ATOM 0 HD21 LEU B 15 6.270 -1.653 1.251 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.767 -3.241 0.623 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.497 -2.860 0.796 1.00 0.00 H new ATOM 538 N TYR B 16 8.565 -4.574 -3.884 1.00 0.00 N ATOM 539 CA TYR B 16 8.869 -5.812 -4.652 1.00 0.00 C ATOM 540 C TYR B 16 10.257 -6.328 -4.281 1.00 0.00 C ATOM 541 O TYR B 16 10.452 -7.494 -4.015 1.00 0.00 O ATOM 542 CB TYR B 16 8.881 -5.461 -6.135 1.00 0.00 C ATOM 543 CG TYR B 16 7.863 -6.292 -6.873 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.781 -7.670 -6.639 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.002 -5.685 -7.797 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.836 -8.442 -7.326 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.058 -6.456 -8.486 1.00 0.00 C ATOM 548 CZ TYR B 16 5.975 -7.836 -8.251 1.00 0.00 C ATOM 549 OH TYR B 16 5.045 -8.597 -8.929 1.00 0.00 O ATOM 0 H TYR B 16 8.229 -3.795 -4.450 1.00 0.00 H new ATOM 0 HA TYR B 16 8.121 -6.572 -4.427 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.662 -4.402 -6.268 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.874 -5.635 -6.550 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.447 -8.138 -5.929 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.067 -4.622 -7.978 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.771 -9.504 -7.143 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.394 -5.988 -9.198 1.00 0.00 H new ATOM 0 HH TYR B 16 4.528 -8.022 -9.531 1.00 0.00 H new ATOM 559 N LEU B 17 11.227 -5.462 -4.298 1.00 0.00 N ATOM 560 CA LEU B 17 12.619 -5.880 -3.983 1.00 0.00 C ATOM 561 C LEU B 17 12.770 -6.139 -2.483 1.00 0.00 C ATOM 562 O LEU B 17 13.201 -7.196 -2.065 1.00 0.00 O ATOM 563 CB LEU B 17 13.568 -4.758 -4.404 1.00 0.00 C ATOM 564 CG LEU B 17 14.912 -5.337 -4.856 1.00 0.00 C ATOM 565 CD1 LEU B 17 15.330 -6.488 -3.934 1.00 0.00 C ATOM 566 CD2 LEU B 17 14.776 -5.850 -6.289 1.00 0.00 C ATOM 0 H LEU B 17 11.115 -4.473 -4.519 1.00 0.00 H new ATOM 0 HA LEU B 17 12.854 -6.799 -4.519 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.122 -4.181 -5.214 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.722 -4.072 -3.571 1.00 0.00 H new ATOM 0 HG LEU B 17 15.674 -4.559 -4.811 1.00 0.00 H new ATOM 0 HD11 LEU B 17 16.287 -6.891 -4.266 1.00 0.00 H new ATOM 0 HD12 LEU B 17 15.426 -6.120 -2.913 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.575 -7.273 -3.967 1.00 0.00 H new ATOM 0 HD21 LEU B 17 15.729 -6.264 -6.619 1.00 0.00 H new ATOM 0 HD22 LEU B 17 14.011 -6.625 -6.327 1.00 0.00 H new ATOM 0 HD23 LEU B 17 14.491 -5.027 -6.945 1.00 0.00 H new ATOM 578 N VAL B 18 12.433 -5.179 -1.671 1.00 0.00 N ATOM 579 CA VAL B 18 12.573 -5.366 -0.195 1.00 0.00 C ATOM 580 C VAL B 18 11.659 -6.497 0.279 1.00 0.00 C ATOM 581 O VAL B 18 11.997 -7.248 1.173 1.00 0.00 O ATOM 582 CB VAL B 18 12.191 -4.075 0.526 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.395 -3.130 0.551 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.030 -3.397 -0.202 1.00 0.00 C ATOM 0 H VAL B 18 12.067 -4.272 -1.961 1.00 0.00 H new ATOM 0 HA VAL B 18 13.609 -5.620 0.031 1.00 0.00 H new ATOM 0 HB VAL B 18 11.887 -4.311 1.546 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.123 -2.208 1.065 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.222 -3.608 1.076 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.698 -2.900 -0.470 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.762 -2.477 0.317 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.328 -3.163 -1.224 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.170 -4.067 -0.219 1.00 0.00 H new ATOM 594 N CYS B 19 10.511 -6.628 -0.316 1.00 0.00 N ATOM 595 CA CYS B 19 9.576 -7.712 0.089 1.00 0.00 C ATOM 596 C CYS B 19 9.870 -8.939 -0.765 1.00 0.00 C ATOM 597 O CYS B 19 10.090 -10.026 -0.269 1.00 0.00 O ATOM 598 CB CYS B 19 8.135 -7.260 -0.152 1.00 0.00 C ATOM 599 SG CYS B 19 7.902 -5.586 0.496 1.00 0.00 S ATOM 0 H CYS B 19 10.177 -6.028 -1.070 1.00 0.00 H new ATOM 0 HA CYS B 19 9.705 -7.946 1.146 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.911 -7.282 -1.218 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.442 -7.948 0.333 1.00 0.00 H new ATOM 604 N GLY B 20 9.887 -8.758 -2.051 1.00 0.00 N ATOM 605 CA GLY B 20 10.179 -9.889 -2.966 1.00 0.00 C ATOM 606 C GLY B 20 9.335 -11.104 -2.584 1.00 0.00 C ATOM 607 O GLY B 20 8.130 -11.110 -2.739 1.00 0.00 O ATOM 0 H GLY B 20 9.709 -7.866 -2.512 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.968 -9.598 -3.995 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.238 -10.142 -2.918 1.00 0.00 H new ATOM 611 N GLU B 21 9.960 -12.137 -2.091 1.00 0.00 N ATOM 612 CA GLU B 21 9.198 -13.357 -1.705 1.00 0.00 C ATOM 613 C GLU B 21 8.325 -13.059 -0.486 1.00 0.00 C ATOM 614 O GLU B 21 7.390 -13.777 -0.190 1.00 0.00 O ATOM 615 CB GLU B 21 10.176 -14.484 -1.371 1.00 0.00 C ATOM 616 CG GLU B 21 11.268 -14.546 -2.439 1.00 0.00 C ATOM 617 CD GLU B 21 11.536 -16.005 -2.814 1.00 0.00 C ATOM 618 OE1 GLU B 21 11.489 -16.842 -1.927 1.00 0.00 O ATOM 619 OE2 GLU B 21 11.783 -16.261 -3.981 1.00 0.00 O ATOM 0 H GLU B 21 10.967 -12.189 -1.939 1.00 0.00 H new ATOM 0 HA GLU B 21 8.561 -13.661 -2.536 1.00 0.00 H new ATOM 0 HB2 GLU B 21 10.621 -14.315 -0.390 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.647 -15.436 -1.321 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.961 -13.984 -3.321 1.00 0.00 H new ATOM 0 HG3 GLU B 21 12.181 -14.082 -2.067 1.00 0.00 H new ATOM 626 N ARG B 22 8.616 -12.005 0.222 1.00 0.00 N ATOM 627 CA ARG B 22 7.796 -11.666 1.419 1.00 0.00 C ATOM 628 C ARG B 22 6.387 -11.275 0.973 1.00 0.00 C ATOM 629 O ARG B 22 5.490 -11.123 1.779 1.00 0.00 O ATOM 630 CB ARG B 22 8.438 -10.498 2.171 1.00 0.00 C ATOM 631 CG ARG B 22 9.457 -11.038 3.179 1.00 0.00 C ATOM 632 CD ARG B 22 10.785 -11.309 2.470 1.00 0.00 C ATOM 633 NE ARG B 22 11.833 -11.622 3.482 1.00 0.00 N ATOM 634 CZ ARG B 22 12.899 -12.289 3.133 1.00 0.00 C ATOM 635 NH1 ARG B 22 13.274 -12.314 1.883 1.00 0.00 N ATOM 636 NH2 ARG B 22 13.592 -12.931 4.034 1.00 0.00 N ATOM 0 H ARG B 22 9.385 -11.364 0.025 1.00 0.00 H new ATOM 0 HA ARG B 22 7.743 -12.532 2.079 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.928 -9.824 1.468 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.672 -9.919 2.687 1.00 0.00 H new ATOM 0 HG2 ARG B 22 9.603 -10.318 3.985 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.083 -11.955 3.635 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.675 -12.141 1.775 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.080 -10.440 1.882 1.00 0.00 H new ATOM 0 HE ARG B 22 11.717 -11.315 4.448 1.00 0.00 H new ATOM 0 HH11 ARG B 22 12.734 -11.812 1.178 1.00 0.00 H new ATOM 0 HH12 ARG B 22 14.107 -12.835 1.611 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.300 -12.911 5.011 1.00 0.00 H new ATOM 0 HH22 ARG B 22 14.425 -13.452 3.761 1.00 0.00 H new ATOM 650 N GLY B 23 6.183 -11.108 -0.307 1.00 0.00 N ATOM 651 CA GLY B 23 4.831 -10.725 -0.802 1.00 0.00 C ATOM 652 C GLY B 23 4.427 -9.382 -0.192 1.00 0.00 C ATOM 653 O GLY B 23 4.283 -9.253 1.007 1.00 0.00 O ATOM 0 H GLY B 23 6.894 -11.220 -1.029 1.00 0.00 H new ATOM 0 HA2 GLY B 23 4.836 -10.656 -1.890 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.103 -11.492 -0.535 1.00 0.00 H new ATOM 657 N PHE B 24 4.245 -8.379 -1.005 1.00 0.00 N ATOM 658 CA PHE B 24 3.852 -7.048 -0.463 1.00 0.00 C ATOM 659 C PHE B 24 2.452 -6.684 -0.959 1.00 0.00 C ATOM 660 O PHE B 24 2.040 -7.077 -2.033 1.00 0.00 O ATOM 661 CB PHE B 24 4.856 -5.991 -0.930 1.00 0.00 C ATOM 662 CG PHE B 24 4.677 -5.744 -2.407 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.638 -4.921 -2.855 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.548 -6.340 -3.330 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.466 -4.692 -4.226 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.378 -6.111 -4.701 1.00 0.00 C ATOM 667 CZ PHE B 24 4.336 -5.287 -5.150 1.00 0.00 C ATOM 0 H PHE B 24 4.351 -8.423 -2.019 1.00 0.00 H new ATOM 0 HA PHE B 24 3.847 -7.087 0.626 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.709 -5.064 -0.375 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.873 -6.326 -0.727 1.00 0.00 H new ATOM 0 HD1 PHE B 24 2.968 -4.462 -2.143 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.350 -6.975 -2.984 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.663 -4.057 -4.571 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.049 -6.569 -5.412 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.204 -5.111 -6.207 1.00 0.00 H new ATOM 677 N PHE B 25 1.713 -5.938 -0.183 1.00 0.00 N ATOM 678 CA PHE B 25 0.339 -5.554 -0.610 1.00 0.00 C ATOM 679 C PHE B 25 0.236 -4.031 -0.712 1.00 0.00 C ATOM 680 O PHE B 25 -0.164 -3.360 0.219 1.00 0.00 O ATOM 681 CB PHE B 25 -0.682 -6.075 0.407 1.00 0.00 C ATOM 682 CG PHE B 25 -0.443 -5.431 1.753 1.00 0.00 C ATOM 683 CD1 PHE B 25 0.661 -5.813 2.528 1.00 0.00 C ATOM 684 CD2 PHE B 25 -1.328 -4.454 2.231 1.00 0.00 C ATOM 685 CE1 PHE B 25 0.879 -5.219 3.777 1.00 0.00 C ATOM 686 CE2 PHE B 25 -1.109 -3.860 3.480 1.00 0.00 C ATOM 687 CZ PHE B 25 -0.006 -4.242 4.254 1.00 0.00 C ATOM 0 H PHE B 25 2.002 -5.579 0.727 1.00 0.00 H new ATOM 0 HA PHE B 25 0.130 -5.993 -1.586 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.693 -5.857 0.064 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.602 -7.159 0.493 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.343 -6.566 2.162 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -2.179 -4.159 1.635 1.00 0.00 H new ATOM 0 HE1 PHE B 25 1.730 -5.514 4.373 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.791 -3.107 3.847 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.163 -3.784 5.218 1.00 0.00 H new ATOM 697 N TYR B 26 0.593 -3.480 -1.840 1.00 0.00 N ATOM 698 CA TYR B 26 0.515 -2.002 -2.011 1.00 0.00 C ATOM 699 C TYR B 26 -0.949 -1.559 -1.919 1.00 0.00 C ATOM 700 O TYR B 26 -1.778 -1.956 -2.713 1.00 0.00 O ATOM 701 CB TYR B 26 1.094 -1.624 -3.382 1.00 0.00 C ATOM 702 CG TYR B 26 0.623 -0.246 -3.788 1.00 0.00 C ATOM 703 CD1 TYR B 26 1.279 0.893 -3.305 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.473 -0.110 -4.651 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.841 2.169 -3.686 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.911 1.165 -5.032 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.254 2.304 -4.550 1.00 0.00 C ATOM 708 OH TYR B 26 -0.687 3.559 -4.926 1.00 0.00 O ATOM 0 H TYR B 26 0.936 -3.992 -2.653 1.00 0.00 H new ATOM 0 HA TYR B 26 1.088 -1.504 -1.229 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.183 -1.647 -3.343 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.786 -2.356 -4.129 1.00 0.00 H new ATOM 0 HD1 TYR B 26 2.123 0.788 -2.639 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.980 -0.988 -5.022 1.00 0.00 H new ATOM 0 HE1 TYR B 26 1.347 3.047 -3.314 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.755 1.270 -5.697 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.455 3.473 -5.528 1.00 0.00 H new