USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 302 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= -0.0218 K(o=-0.022,f=-2.4!) USER MOD Single : A 8 THR OG1 : rot -173:sc= -1.79! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0923 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.243 K(o=-0.24,f=-3.3!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 19:sc= -5.98! USER MOD Single : A 21 ASN : amide:sc= -1.75! C(o=-1.8!,f=-5.5!) USER MOD Single : B 5 HIS : no HE2:sc= -6.24! C(o=-6.2!,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -2.01! K(o=-2!,f=0.22) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 0:sc= -1.82 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.768 3.727 1.959 1.00 0.00 N ATOM 11 CA ILE A 2 -5.651 4.639 2.334 1.00 0.00 C ATOM 12 C ILE A 2 -5.143 5.367 1.088 1.00 0.00 C ATOM 13 O ILE A 2 -4.139 6.051 1.124 1.00 0.00 O ATOM 14 CB ILE A 2 -4.515 3.823 2.956 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.558 4.762 3.695 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.748 3.074 1.861 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.242 5.298 4.955 1.00 0.00 C ATOM 0 HA ILE A 2 -6.007 5.373 3.057 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.936 3.101 3.656 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.644 4.231 3.962 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.268 5.588 3.046 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.941 2.496 2.312 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.427 2.402 1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.329 3.791 1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.561 5.967 5.482 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.143 5.844 4.676 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.509 4.466 5.606 1.00 0.00 H new ATOM 29 N VAL A 3 -5.827 5.225 -0.013 1.00 0.00 N ATOM 30 CA VAL A 3 -5.388 5.902 -1.262 1.00 0.00 C ATOM 31 C VAL A 3 -4.942 7.333 -0.948 1.00 0.00 C ATOM 32 O VAL A 3 -4.093 7.889 -1.616 1.00 0.00 O ATOM 33 CB VAL A 3 -6.558 5.939 -2.243 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.208 6.850 -3.414 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.832 4.528 -2.762 1.00 0.00 C ATOM 0 H VAL A 3 -6.676 4.666 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.552 5.356 -1.699 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.445 6.319 -1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.042 6.878 -4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.010 7.857 -3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.321 6.468 -3.920 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.667 4.554 -3.462 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.945 4.148 -3.269 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.080 3.874 -1.926 1.00 0.00 H new ATOM 45 N GLU A 4 -5.511 7.935 0.059 1.00 0.00 N ATOM 46 CA GLU A 4 -5.121 9.330 0.409 1.00 0.00 C ATOM 47 C GLU A 4 -3.650 9.364 0.829 1.00 0.00 C ATOM 48 O GLU A 4 -3.033 10.410 0.871 1.00 0.00 O ATOM 49 CB GLU A 4 -5.994 9.829 1.565 1.00 0.00 C ATOM 50 CG GLU A 4 -5.944 8.820 2.714 1.00 0.00 C ATOM 51 CD GLU A 4 -5.630 9.551 4.022 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.146 10.668 3.951 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.879 8.979 5.071 1.00 0.00 O ATOM 0 H GLU A 4 -6.229 7.522 0.655 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.263 9.973 -0.459 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.642 10.803 1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.022 9.962 1.228 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.898 8.299 2.796 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.184 8.064 2.516 1.00 0.00 H new ATOM 60 N GLN A 5 -3.083 8.231 1.144 1.00 0.00 N ATOM 61 CA GLN A 5 -1.653 8.208 1.563 1.00 0.00 C ATOM 62 C GLN A 5 -0.788 7.649 0.430 1.00 0.00 C ATOM 63 O GLN A 5 0.295 8.135 0.168 1.00 0.00 O ATOM 64 CB GLN A 5 -1.496 7.326 2.802 1.00 0.00 C ATOM 65 CG GLN A 5 -0.447 7.942 3.731 1.00 0.00 C ATOM 66 CD GLN A 5 -0.007 6.905 4.766 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.482 5.787 4.764 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.890 7.231 5.656 1.00 0.00 N ATOM 0 H GLN A 5 -3.547 7.323 1.129 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.333 9.224 1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.450 7.235 3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.195 6.320 2.511 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.412 8.280 3.152 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.859 8.818 4.232 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.289 8.170 5.658 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.192 6.547 6.350 1.00 0.00 H new ATOM 77 N CYS A 6 -1.250 6.629 -0.243 1.00 0.00 N ATOM 78 CA CYS A 6 -0.445 6.047 -1.353 1.00 0.00 C ATOM 79 C CYS A 6 -0.614 6.898 -2.612 1.00 0.00 C ATOM 80 O CYS A 6 -0.035 6.618 -3.643 1.00 0.00 O ATOM 81 CB CYS A 6 -0.916 4.618 -1.631 1.00 0.00 C ATOM 82 SG CYS A 6 -0.800 3.624 -0.117 1.00 0.00 S ATOM 0 H CYS A 6 -2.148 6.176 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 6 0.607 6.032 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.945 4.628 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.307 4.172 -2.417 1.00 0.00 H new ATOM 87 N CYS A 7 -1.398 7.938 -2.538 1.00 0.00 N ATOM 88 CA CYS A 7 -1.599 8.808 -3.730 1.00 0.00 C ATOM 89 C CYS A 7 -1.515 10.275 -3.303 1.00 0.00 C ATOM 90 O CYS A 7 -0.656 11.012 -3.743 1.00 0.00 O ATOM 91 CB CYS A 7 -2.970 8.531 -4.336 1.00 0.00 C ATOM 92 SG CYS A 7 -2.876 8.741 -6.129 1.00 0.00 S ATOM 0 H CYS A 7 -1.909 8.223 -1.702 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.828 8.598 -4.471 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.292 7.518 -4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.711 9.211 -3.916 1.00 0.00 H new ATOM 97 N THR A 8 -2.399 10.704 -2.445 1.00 0.00 N ATOM 98 CA THR A 8 -2.361 12.122 -1.990 1.00 0.00 C ATOM 99 C THR A 8 -1.121 12.334 -1.121 1.00 0.00 C ATOM 100 O THR A 8 -0.480 13.364 -1.173 1.00 0.00 O ATOM 101 CB THR A 8 -3.618 12.431 -1.173 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.690 11.620 -1.633 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.984 13.907 -1.337 1.00 0.00 C ATOM 0 H THR A 8 -3.144 10.136 -2.041 1.00 0.00 H new ATOM 0 HA THR A 8 -2.322 12.785 -2.854 1.00 0.00 H new ATOM 0 HB THR A 8 -3.430 12.221 -0.120 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.520 11.892 -1.189 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.879 14.127 -0.755 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.160 14.528 -0.984 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.174 14.120 -2.389 1.00 0.00 H new ATOM 111 N SER A 9 -0.775 11.358 -0.325 1.00 0.00 N ATOM 112 CA SER A 9 0.426 11.494 0.545 1.00 0.00 C ATOM 113 C SER A 9 1.504 10.522 0.060 1.00 0.00 C ATOM 114 O SER A 9 1.615 10.242 -1.117 1.00 0.00 O ATOM 115 CB SER A 9 0.051 11.165 1.989 1.00 0.00 C ATOM 116 OG SER A 9 0.765 12.024 2.868 1.00 0.00 O ATOM 0 H SER A 9 -1.273 10.472 -0.241 1.00 0.00 H new ATOM 0 HA SER A 9 0.803 12.516 0.497 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.022 11.287 2.135 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.286 10.124 2.209 1.00 0.00 H new ATOM 0 HG SER A 9 0.525 11.816 3.795 1.00 0.00 H new ATOM 122 N ILE A 10 2.301 10.002 0.955 1.00 0.00 N ATOM 123 CA ILE A 10 3.364 9.050 0.536 1.00 0.00 C ATOM 124 C ILE A 10 3.146 7.706 1.233 1.00 0.00 C ATOM 125 O ILE A 10 2.835 7.646 2.407 1.00 0.00 O ATOM 126 CB ILE A 10 4.729 9.617 0.926 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.081 10.776 -0.010 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.791 8.526 0.805 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.794 12.105 0.693 1.00 0.00 C ATOM 0 H ILE A 10 2.260 10.196 1.955 1.00 0.00 H new ATOM 0 HA ILE A 10 3.325 8.906 -0.544 1.00 0.00 H new ATOM 0 HB ILE A 10 4.694 9.974 1.955 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.132 10.722 -0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.499 10.705 -0.929 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.763 8.932 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.540 7.699 1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.829 8.167 -0.224 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.045 12.931 0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.737 12.158 0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.396 12.175 1.599 1.00 0.00 H new ATOM 141 N CYS A 11 3.301 6.624 0.519 1.00 0.00 N ATOM 142 CA CYS A 11 3.100 5.284 1.140 1.00 0.00 C ATOM 143 C CYS A 11 4.426 4.518 1.156 1.00 0.00 C ATOM 144 O CYS A 11 5.100 4.404 0.152 1.00 0.00 O ATOM 145 CB CYS A 11 2.068 4.497 0.328 1.00 0.00 C ATOM 146 SG CYS A 11 0.440 4.661 1.100 1.00 0.00 S ATOM 0 H CYS A 11 3.558 6.610 -0.468 1.00 0.00 H new ATOM 0 HA CYS A 11 2.743 5.410 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.036 4.868 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.354 3.446 0.277 1.00 0.00 H new ATOM 151 N SER A 12 4.802 3.988 2.289 1.00 0.00 N ATOM 152 CA SER A 12 6.080 3.226 2.369 1.00 0.00 C ATOM 153 C SER A 12 5.780 1.730 2.251 1.00 0.00 C ATOM 154 O SER A 12 4.934 1.201 2.943 1.00 0.00 O ATOM 155 CB SER A 12 6.761 3.506 3.708 1.00 0.00 C ATOM 156 OG SER A 12 5.775 3.851 4.672 1.00 0.00 O ATOM 0 H SER A 12 4.279 4.050 3.162 1.00 0.00 H new ATOM 0 HA SER A 12 6.741 3.534 1.559 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.317 2.628 4.037 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.481 4.317 3.601 1.00 0.00 H new ATOM 0 HG SER A 12 6.208 4.030 5.533 1.00 0.00 H new ATOM 162 N LEU A 13 6.462 1.046 1.375 1.00 0.00 N ATOM 163 CA LEU A 13 6.208 -0.413 1.211 1.00 0.00 C ATOM 164 C LEU A 13 6.073 -1.073 2.582 1.00 0.00 C ATOM 165 O LEU A 13 5.358 -2.041 2.747 1.00 0.00 O ATOM 166 CB LEU A 13 7.369 -1.054 0.447 1.00 0.00 C ATOM 167 CG LEU A 13 8.680 -0.770 1.178 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.246 -2.075 1.739 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.684 -0.157 0.199 1.00 0.00 C ATOM 0 H LEU A 13 7.183 1.433 0.766 1.00 0.00 H new ATOM 0 HA LEU A 13 5.283 -0.554 0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.213 -2.129 0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.413 -0.658 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 13 8.497 -0.074 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.181 -1.872 2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.530 -2.513 2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.430 -2.773 0.922 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.621 0.047 0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.867 -0.854 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.281 0.774 -0.201 1.00 0.00 H new ATOM 181 N TYR A 14 6.748 -0.556 3.570 1.00 0.00 N ATOM 182 CA TYR A 14 6.643 -1.159 4.926 1.00 0.00 C ATOM 183 C TYR A 14 5.177 -1.153 5.360 1.00 0.00 C ATOM 184 O TYR A 14 4.619 -2.172 5.717 1.00 0.00 O ATOM 185 CB TYR A 14 7.475 -0.340 5.916 1.00 0.00 C ATOM 186 CG TYR A 14 8.162 -1.269 6.888 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.230 -2.069 6.458 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.734 -1.330 8.221 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.869 -2.930 7.361 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.374 -2.191 9.124 1.00 0.00 C ATOM 191 CZ TYR A 14 9.440 -2.991 8.693 1.00 0.00 C ATOM 192 OH TYR A 14 10.069 -3.838 9.583 1.00 0.00 O ATOM 0 H TYR A 14 7.364 0.253 3.498 1.00 0.00 H new ATOM 0 HA TYR A 14 7.017 -2.183 4.905 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.215 0.255 5.380 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.835 0.358 6.455 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.560 -2.022 5.431 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.911 -0.714 8.553 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.692 -3.546 7.030 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.045 -2.237 10.152 1.00 0.00 H new ATOM 0 HH TYR A 14 9.649 -3.757 10.465 1.00 0.00 H new ATOM 202 N GLN A 15 4.546 -0.012 5.320 1.00 0.00 N ATOM 203 CA GLN A 15 3.112 0.059 5.719 1.00 0.00 C ATOM 204 C GLN A 15 2.278 -0.718 4.706 1.00 0.00 C ATOM 205 O GLN A 15 1.427 -1.509 5.060 1.00 0.00 O ATOM 206 CB GLN A 15 2.660 1.521 5.743 1.00 0.00 C ATOM 207 CG GLN A 15 3.413 2.272 6.843 1.00 0.00 C ATOM 208 CD GLN A 15 2.548 2.338 8.101 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.421 1.882 8.102 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.028 2.888 9.182 1.00 0.00 N ATOM 0 H GLN A 15 4.961 0.873 5.029 1.00 0.00 H new ATOM 0 HA GLN A 15 2.982 -0.372 6.712 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.849 1.987 4.776 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.586 1.577 5.920 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.354 1.768 7.062 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.661 3.279 6.506 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.973 3.271 9.183 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.458 2.935 10.027 1.00 0.00 H new ATOM 219 N LEU A 16 2.522 -0.502 3.443 1.00 0.00 N ATOM 220 CA LEU A 16 1.757 -1.227 2.399 1.00 0.00 C ATOM 221 C LEU A 16 1.755 -2.719 2.706 1.00 0.00 C ATOM 222 O LEU A 16 0.767 -3.403 2.513 1.00 0.00 O ATOM 223 CB LEU A 16 2.442 -1.019 1.057 1.00 0.00 C ATOM 224 CG LEU A 16 1.952 0.276 0.429 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.596 0.417 -0.941 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.429 0.231 0.282 1.00 0.00 C ATOM 0 H LEU A 16 3.223 0.150 3.091 1.00 0.00 H new ATOM 0 HA LEU A 16 0.734 -0.852 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.523 -0.984 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.230 -1.859 0.395 1.00 0.00 H new ATOM 0 HG LEU A 16 2.220 1.125 1.058 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.257 1.341 -1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.680 0.442 -0.833 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.313 -0.431 -1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.079 1.160 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.150 -0.608 -0.355 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.028 0.109 1.264 1.00 0.00 H new ATOM 238 N GLU A 17 2.859 -3.234 3.164 1.00 0.00 N ATOM 239 CA GLU A 17 2.923 -4.687 3.460 1.00 0.00 C ATOM 240 C GLU A 17 1.792 -5.064 4.418 1.00 0.00 C ATOM 241 O GLU A 17 1.285 -6.168 4.392 1.00 0.00 O ATOM 242 CB GLU A 17 4.272 -5.022 4.098 1.00 0.00 C ATOM 243 CG GLU A 17 4.472 -6.538 4.108 1.00 0.00 C ATOM 244 CD GLU A 17 4.218 -7.075 5.518 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.656 -6.436 6.462 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.591 -8.115 5.631 1.00 0.00 O ATOM 0 H GLU A 17 3.717 -2.713 3.345 1.00 0.00 H new ATOM 0 HA GLU A 17 2.814 -5.251 2.533 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.078 -4.542 3.542 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.311 -4.633 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.792 -7.010 3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.485 -6.784 3.790 1.00 0.00 H new ATOM 253 N ASN A 18 1.392 -4.155 5.264 1.00 0.00 N ATOM 254 CA ASN A 18 0.293 -4.462 6.222 1.00 0.00 C ATOM 255 C ASN A 18 -0.961 -4.865 5.444 1.00 0.00 C ATOM 256 O ASN A 18 -1.852 -5.499 5.971 1.00 0.00 O ATOM 257 CB ASN A 18 -0.006 -3.224 7.072 1.00 0.00 C ATOM 258 CG ASN A 18 -0.266 -3.649 8.518 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.646 -4.029 9.225 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.481 -3.600 8.992 1.00 0.00 N ATOM 0 H ASN A 18 1.778 -3.214 5.333 1.00 0.00 H new ATOM 0 HA ASN A 18 0.596 -5.282 6.873 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.834 -2.530 7.031 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.874 -2.698 6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.664 -3.881 9.955 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.247 -3.281 8.399 1.00 0.00 H new ATOM 267 N TYR A 19 -1.035 -4.499 4.194 1.00 0.00 N ATOM 268 CA TYR A 19 -2.230 -4.862 3.382 1.00 0.00 C ATOM 269 C TYR A 19 -2.129 -6.327 2.956 1.00 0.00 C ATOM 270 O TYR A 19 -3.109 -6.949 2.596 1.00 0.00 O ATOM 271 CB TYR A 19 -2.292 -3.968 2.142 1.00 0.00 C ATOM 272 CG TYR A 19 -2.695 -2.573 2.553 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.891 -2.368 3.252 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.872 -1.482 2.240 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.267 -1.075 3.638 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.247 -0.187 2.627 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.444 0.015 3.325 1.00 0.00 C ATOM 278 OH TYR A 19 -3.814 1.287 3.707 1.00 0.00 O ATOM 0 H TYR A 19 -0.320 -3.965 3.700 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.133 -4.720 3.976 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.322 -3.947 1.646 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.008 -4.370 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.525 -3.208 3.494 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.949 -1.639 1.701 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.190 -0.918 4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.613 0.654 2.387 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.483 1.233 4.421 1.00 0.00 H new ATOM 288 N CYS A 20 -0.950 -6.883 2.997 1.00 0.00 N ATOM 289 CA CYS A 20 -0.779 -8.308 2.599 1.00 0.00 C ATOM 290 C CYS A 20 -1.786 -9.175 3.358 1.00 0.00 C ATOM 291 O CYS A 20 -2.180 -8.861 4.464 1.00 0.00 O ATOM 292 CB CYS A 20 0.641 -8.759 2.941 1.00 0.00 C ATOM 293 SG CYS A 20 1.257 -9.855 1.642 1.00 0.00 S ATOM 0 H CYS A 20 -0.095 -6.410 3.290 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.948 -8.411 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.295 -7.893 3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.648 -9.276 3.901 1.00 0.00 H new ATOM 298 N ASN A 21 -2.205 -10.267 2.776 1.00 0.00 N ATOM 299 CA ASN A 21 -3.184 -11.151 3.470 1.00 0.00 C ATOM 300 C ASN A 21 -2.441 -12.322 4.116 1.00 0.00 C ATOM 301 O ASN A 21 -3.104 -13.198 4.645 1.00 0.00 O ATOM 302 CB ASN A 21 -4.202 -11.686 2.458 1.00 0.00 C ATOM 303 CG ASN A 21 -3.534 -12.712 1.542 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.967 -13.682 2.006 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.579 -12.541 0.250 1.00 0.00 N ATOM 306 OXT ASN A 21 -1.221 -12.322 4.071 1.00 0.00 O ATOM 0 H ASN A 21 -1.912 -10.584 1.852 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.706 -10.581 4.239 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.041 -12.144 2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.605 -10.865 1.866 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.139 -13.221 -0.370 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.054 -11.727 -0.141 1.00 0.00 H new ATOM 383 N HIS B 5 4.156 9.202 -4.827 1.00 0.00 N ATOM 384 CA HIS B 5 2.698 8.914 -4.709 1.00 0.00 C ATOM 385 C HIS B 5 2.299 7.943 -5.819 1.00 0.00 C ATOM 386 O HIS B 5 2.886 7.937 -6.882 1.00 0.00 O ATOM 387 CB HIS B 5 1.908 10.215 -4.858 1.00 0.00 C ATOM 388 CG HIS B 5 2.311 11.171 -3.769 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.448 12.141 -3.306 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.479 11.292 -3.066 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.104 12.813 -2.349 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.349 12.330 -2.167 1.00 0.00 N ATOM 0 HA HIS B 5 2.482 8.474 -3.735 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.098 10.659 -5.835 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.838 10.012 -4.802 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.496 12.314 -3.629 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.357 10.677 -3.194 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.686 13.639 -1.793 1.00 0.00 H new ATOM 400 N LEU B 6 1.316 7.114 -5.591 1.00 0.00 N ATOM 401 CA LEU B 6 0.914 6.148 -6.651 1.00 0.00 C ATOM 402 C LEU B 6 -0.595 5.889 -6.605 1.00 0.00 C ATOM 403 O LEU B 6 -1.208 5.877 -5.556 1.00 0.00 O ATOM 404 CB LEU B 6 1.658 4.832 -6.442 1.00 0.00 C ATOM 405 CG LEU B 6 3.131 5.018 -6.805 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.853 3.679 -6.686 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.244 5.525 -8.245 1.00 0.00 C ATOM 0 H LEU B 6 0.779 7.064 -4.725 1.00 0.00 H new ATOM 0 HA LEU B 6 1.166 6.572 -7.623 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.566 4.510 -5.405 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.216 4.050 -7.059 1.00 0.00 H new ATOM 0 HG LEU B 6 3.583 5.742 -6.127 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.904 3.808 -6.944 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.773 3.312 -5.663 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.398 2.959 -7.366 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.295 5.657 -8.503 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.793 4.800 -8.922 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.725 6.479 -8.337 1.00 0.00 H new ATOM 419 N CYS B 7 -1.189 5.670 -7.747 1.00 0.00 N ATOM 420 CA CYS B 7 -2.654 5.392 -7.808 1.00 0.00 C ATOM 421 C CYS B 7 -2.921 4.261 -8.801 1.00 0.00 C ATOM 422 O CYS B 7 -2.019 3.580 -9.244 1.00 0.00 O ATOM 423 CB CYS B 7 -3.407 6.646 -8.254 1.00 0.00 C ATOM 424 SG CYS B 7 -4.217 7.410 -6.829 1.00 0.00 S ATOM 0 H CYS B 7 -0.716 5.672 -8.651 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.000 5.099 -6.817 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.716 7.353 -8.714 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.148 6.387 -9.010 1.00 0.00 H new ATOM 429 N GLY B 8 -4.162 4.061 -9.151 1.00 0.00 N ATOM 430 CA GLY B 8 -4.507 2.981 -10.120 1.00 0.00 C ATOM 431 C GLY B 8 -3.700 1.717 -9.814 1.00 0.00 C ATOM 432 O GLY B 8 -3.208 1.525 -8.718 1.00 0.00 O ATOM 0 H GLY B 8 -4.956 4.601 -8.806 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.573 2.762 -10.067 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.301 3.315 -11.137 1.00 0.00 H new ATOM 436 N SER B 9 -3.566 0.849 -10.780 1.00 0.00 N ATOM 437 CA SER B 9 -2.799 -0.407 -10.556 1.00 0.00 C ATOM 438 C SER B 9 -1.372 -0.064 -10.122 1.00 0.00 C ATOM 439 O SER B 9 -0.696 -0.853 -9.495 1.00 0.00 O ATOM 440 CB SER B 9 -2.756 -1.218 -11.849 1.00 0.00 C ATOM 441 OG SER B 9 -2.207 -0.418 -12.888 1.00 0.00 O ATOM 0 H SER B 9 -3.956 0.957 -11.716 1.00 0.00 H new ATOM 0 HA SER B 9 -3.285 -0.993 -9.776 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.154 -2.116 -11.709 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.760 -1.547 -12.119 1.00 0.00 H new ATOM 0 HG SER B 9 -2.177 -0.937 -13.719 1.00 0.00 H new ATOM 447 N HIS B 10 -0.910 1.109 -10.452 1.00 0.00 N ATOM 448 CA HIS B 10 0.476 1.502 -10.057 1.00 0.00 C ATOM 449 C HIS B 10 0.595 1.464 -8.534 1.00 0.00 C ATOM 450 O HIS B 10 1.466 0.817 -7.984 1.00 0.00 O ATOM 451 CB HIS B 10 0.791 2.921 -10.550 1.00 0.00 C ATOM 452 CG HIS B 10 0.032 3.211 -11.815 1.00 0.00 C ATOM 453 ND1 HIS B 10 0.549 2.900 -13.055 1.00 0.00 N ATOM 454 CD2 HIS B 10 -1.195 3.783 -12.013 1.00 0.00 C ATOM 455 CE1 HIS B 10 -0.366 3.283 -13.960 1.00 0.00 C ATOM 456 NE2 HIS B 10 -1.449 3.829 -13.367 1.00 0.00 N ATOM 0 H HIS B 10 -1.429 1.813 -10.977 1.00 0.00 H new ATOM 0 HA HIS B 10 1.182 0.805 -10.507 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.525 3.648 -9.783 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.862 3.023 -10.728 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -1.856 4.140 -11.237 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -0.250 3.169 -15.028 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -2.282 4.199 -13.825 1.00 0.00 H new ATOM 464 N LEU B 11 -0.273 2.154 -7.848 1.00 0.00 N ATOM 465 CA LEU B 11 -0.206 2.157 -6.363 1.00 0.00 C ATOM 466 C LEU B 11 -0.247 0.713 -5.846 1.00 0.00 C ATOM 467 O LEU B 11 0.447 0.361 -4.912 1.00 0.00 O ATOM 468 CB LEU B 11 -1.367 2.990 -5.806 1.00 0.00 C ATOM 469 CG LEU B 11 -2.521 2.097 -5.365 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.254 1.589 -3.952 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.800 2.913 -5.371 1.00 0.00 C ATOM 0 H LEU B 11 -1.024 2.714 -8.252 1.00 0.00 H new ATOM 0 HA LEU B 11 0.728 2.608 -6.026 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.020 3.584 -4.961 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.714 3.690 -6.566 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.616 1.250 -6.044 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.078 0.950 -3.633 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.326 1.018 -3.940 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.168 2.436 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.634 2.285 -5.057 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.699 3.753 -4.683 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.987 3.289 -6.377 1.00 0.00 H new ATOM 483 N VAL B 12 -1.038 -0.133 -6.453 1.00 0.00 N ATOM 484 CA VAL B 12 -1.081 -1.548 -5.981 1.00 0.00 C ATOM 485 C VAL B 12 0.121 -2.285 -6.551 1.00 0.00 C ATOM 486 O VAL B 12 0.662 -3.168 -5.927 1.00 0.00 O ATOM 487 CB VAL B 12 -2.373 -2.259 -6.401 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.319 -2.320 -5.208 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.063 -1.508 -7.533 1.00 0.00 C ATOM 0 H VAL B 12 -1.646 0.089 -7.241 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.055 -1.548 -4.891 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.120 -3.262 -6.745 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.240 -2.824 -5.500 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.845 -2.871 -4.396 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.549 -1.308 -4.874 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.977 -2.032 -7.813 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.310 -0.499 -7.203 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.397 -1.455 -8.394 1.00 0.00 H new ATOM 499 N GLU B 13 0.569 -1.914 -7.718 1.00 0.00 N ATOM 500 CA GLU B 13 1.763 -2.593 -8.279 1.00 0.00 C ATOM 501 C GLU B 13 2.826 -2.589 -7.188 1.00 0.00 C ATOM 502 O GLU B 13 3.607 -3.509 -7.050 1.00 0.00 O ATOM 503 CB GLU B 13 2.275 -1.840 -9.506 1.00 0.00 C ATOM 504 CG GLU B 13 1.306 -2.039 -10.672 1.00 0.00 C ATOM 505 CD GLU B 13 2.044 -2.695 -11.840 1.00 0.00 C ATOM 506 OE1 GLU B 13 3.149 -2.268 -12.132 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.491 -3.614 -12.424 1.00 0.00 O ATOM 0 H GLU B 13 0.164 -1.180 -8.299 1.00 0.00 H new ATOM 0 HA GLU B 13 1.520 -3.609 -8.590 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.373 -0.778 -9.279 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.267 -2.201 -9.779 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.468 -2.663 -10.360 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.891 -1.080 -10.982 1.00 0.00 H new ATOM 514 N ALA B 14 2.823 -1.561 -6.383 1.00 0.00 N ATOM 515 CA ALA B 14 3.788 -1.486 -5.260 1.00 0.00 C ATOM 516 C ALA B 14 3.372 -2.538 -4.236 1.00 0.00 C ATOM 517 O ALA B 14 4.176 -3.320 -3.769 1.00 0.00 O ATOM 518 CB ALA B 14 3.738 -0.090 -4.634 1.00 0.00 C ATOM 0 H ALA B 14 2.187 -0.767 -6.460 1.00 0.00 H new ATOM 0 HA ALA B 14 4.806 -1.669 -5.603 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.448 -0.036 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.998 0.655 -5.386 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.733 0.106 -4.261 1.00 0.00 H new ATOM 524 N LEU B 15 2.104 -2.586 -3.913 1.00 0.00 N ATOM 525 CA LEU B 15 1.626 -3.619 -2.953 1.00 0.00 C ATOM 526 C LEU B 15 1.853 -4.987 -3.590 1.00 0.00 C ATOM 527 O LEU B 15 2.401 -5.892 -2.992 1.00 0.00 O ATOM 528 CB LEU B 15 0.133 -3.426 -2.693 1.00 0.00 C ATOM 529 CG LEU B 15 -0.056 -2.499 -1.499 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.535 -2.154 -1.356 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.427 -3.202 -0.227 1.00 0.00 C ATOM 0 H LEU B 15 1.385 -1.957 -4.272 1.00 0.00 H new ATOM 0 HA LEU B 15 2.164 -3.538 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.350 -3.005 -3.575 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.341 -4.388 -2.499 1.00 0.00 H new ATOM 0 HG LEU B 15 0.519 -1.586 -1.652 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.673 -1.491 -0.502 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.882 -1.657 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.109 -3.068 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.292 -2.540 0.628 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.150 -4.114 -0.074 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.483 -3.453 -0.329 1.00 0.00 H new ATOM 543 N TYR B 16 1.441 -5.121 -4.818 1.00 0.00 N ATOM 544 CA TYR B 16 1.623 -6.396 -5.553 1.00 0.00 C ATOM 545 C TYR B 16 3.061 -6.878 -5.368 1.00 0.00 C ATOM 546 O TYR B 16 3.340 -8.062 -5.384 1.00 0.00 O ATOM 547 CB TYR B 16 1.351 -6.136 -7.037 1.00 0.00 C ATOM 548 CG TYR B 16 0.427 -7.194 -7.585 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.918 -8.475 -7.867 1.00 0.00 C ATOM 550 CD2 TYR B 16 -0.921 -6.893 -7.814 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.058 -9.457 -8.376 1.00 0.00 C ATOM 552 CE2 TYR B 16 -1.781 -7.873 -8.325 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.292 -9.157 -8.606 1.00 0.00 C ATOM 554 OH TYR B 16 -2.138 -10.124 -9.108 1.00 0.00 O ATOM 0 H TYR B 16 0.977 -4.385 -5.351 1.00 0.00 H new ATOM 0 HA TYR B 16 0.940 -7.158 -5.177 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.905 -5.150 -7.166 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.289 -6.137 -7.593 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.959 -8.706 -7.692 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.298 -5.905 -7.596 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.435 -10.446 -8.591 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.821 -7.640 -8.503 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.039 -9.751 -9.207 1.00 0.00 H new ATOM 564 N LEU B 17 3.977 -5.966 -5.187 1.00 0.00 N ATOM 565 CA LEU B 17 5.400 -6.361 -4.994 1.00 0.00 C ATOM 566 C LEU B 17 5.635 -6.696 -3.521 1.00 0.00 C ATOM 567 O LEU B 17 6.253 -7.689 -3.191 1.00 0.00 O ATOM 568 CB LEU B 17 6.311 -5.202 -5.408 1.00 0.00 C ATOM 569 CG LEU B 17 7.536 -5.752 -6.139 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.513 -5.287 -7.597 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.808 -5.236 -5.461 1.00 0.00 C ATOM 0 H LEU B 17 3.800 -4.962 -5.165 1.00 0.00 H new ATOM 0 HA LEU B 17 5.625 -7.234 -5.607 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.768 -4.512 -6.054 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.622 -4.638 -4.529 1.00 0.00 H new ATOM 0 HG LEU B 17 7.520 -6.841 -6.105 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.386 -5.679 -8.118 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.607 -5.652 -8.081 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.529 -4.198 -7.632 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.682 -5.628 -5.981 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.823 -4.147 -5.496 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.826 -5.566 -4.422 1.00 0.00 H new ATOM 583 N VAL B 18 5.144 -5.876 -2.631 1.00 0.00 N ATOM 584 CA VAL B 18 5.340 -6.154 -1.181 1.00 0.00 C ATOM 585 C VAL B 18 5.050 -7.635 -0.918 1.00 0.00 C ATOM 586 O VAL B 18 5.826 -8.332 -0.296 1.00 0.00 O ATOM 587 CB VAL B 18 4.403 -5.247 -0.357 1.00 0.00 C ATOM 588 CG1 VAL B 18 3.097 -5.971 -0.010 1.00 0.00 C ATOM 589 CG2 VAL B 18 5.111 -4.835 0.935 1.00 0.00 C ATOM 0 H VAL B 18 4.618 -5.029 -2.845 1.00 0.00 H new ATOM 0 HA VAL B 18 6.367 -5.941 -0.885 1.00 0.00 H new ATOM 0 HB VAL B 18 4.160 -4.368 -0.954 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.456 -5.307 0.571 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.585 -6.258 -0.928 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.320 -6.863 0.575 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.453 -4.194 1.522 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.360 -5.725 1.513 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.025 -4.293 0.692 1.00 0.00 H new ATOM 599 N CYS B 19 3.940 -8.120 -1.402 1.00 0.00 N ATOM 600 CA CYS B 19 3.601 -9.557 -1.200 1.00 0.00 C ATOM 601 C CYS B 19 4.261 -10.384 -2.305 1.00 0.00 C ATOM 602 O CYS B 19 5.229 -11.081 -2.079 1.00 0.00 O ATOM 603 CB CYS B 19 2.082 -9.736 -1.264 1.00 0.00 C ATOM 604 SG CYS B 19 1.299 -8.693 -0.009 1.00 0.00 S ATOM 0 H CYS B 19 3.252 -7.582 -1.929 1.00 0.00 H new ATOM 0 HA CYS B 19 3.962 -9.889 -0.226 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.715 -9.469 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.821 -10.781 -1.098 1.00 0.00 H new ATOM 619 N GLU B 21 3.044 -12.883 -3.687 1.00 0.00 N ATOM 620 CA GLU B 21 2.668 -14.318 -3.534 1.00 0.00 C ATOM 621 C GLU B 21 1.486 -14.448 -2.571 1.00 0.00 C ATOM 622 O GLU B 21 0.630 -15.294 -2.737 1.00 0.00 O ATOM 623 CB GLU B 21 3.860 -15.097 -2.979 1.00 0.00 C ATOM 624 CG GLU B 21 3.793 -16.545 -3.464 1.00 0.00 C ATOM 625 CD GLU B 21 4.442 -17.462 -2.425 1.00 0.00 C ATOM 626 OE1 GLU B 21 4.873 -16.954 -1.403 1.00 0.00 O ATOM 627 OE2 GLU B 21 4.497 -18.656 -2.668 1.00 0.00 O ATOM 0 HA GLU B 21 2.384 -14.720 -4.507 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.793 -14.636 -3.304 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.853 -15.066 -1.889 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.756 -16.838 -3.626 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.305 -16.643 -4.421 1.00 0.00 H new ATOM 634 N ARG B 22 1.432 -13.618 -1.566 1.00 0.00 N ATOM 635 CA ARG B 22 0.306 -13.700 -0.594 1.00 0.00 C ATOM 636 C ARG B 22 -0.992 -13.277 -1.281 1.00 0.00 C ATOM 637 O ARG B 22 -1.987 -13.974 -1.235 1.00 0.00 O ATOM 638 CB ARG B 22 0.587 -12.765 0.584 1.00 0.00 C ATOM 639 CG ARG B 22 1.365 -13.523 1.663 1.00 0.00 C ATOM 640 CD ARG B 22 0.386 -14.290 2.552 1.00 0.00 C ATOM 641 NE ARG B 22 0.821 -14.188 3.973 1.00 0.00 N ATOM 642 CZ ARG B 22 0.857 -15.257 4.722 1.00 0.00 C ATOM 643 NH1 ARG B 22 -0.243 -15.910 4.976 1.00 0.00 N ATOM 644 NH2 ARG B 22 1.991 -15.670 5.217 1.00 0.00 N ATOM 0 H ARG B 22 2.118 -12.887 -1.376 1.00 0.00 H new ATOM 0 HA ARG B 22 0.208 -14.724 -0.233 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.159 -11.901 0.247 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.350 -12.387 0.994 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.071 -14.213 1.201 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.949 -12.825 2.264 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.619 -13.885 2.438 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.344 -15.336 2.247 1.00 0.00 H new ATOM 0 HE ARG B 22 1.091 -13.284 4.361 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.130 -15.585 4.590 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.217 -16.745 5.561 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.851 -15.158 5.019 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.018 -16.505 5.802 1.00 0.00 H new ATOM 668 N PHE B 24 -2.225 -9.467 -1.601 1.00 0.00 N ATOM 669 CA PHE B 24 -2.822 -8.356 -0.806 1.00 0.00 C ATOM 670 C PHE B 24 -4.197 -7.999 -1.382 1.00 0.00 C ATOM 671 O PHE B 24 -4.733 -8.700 -2.218 1.00 0.00 O ATOM 672 CB PHE B 24 -1.901 -7.132 -0.876 1.00 0.00 C ATOM 673 CG PHE B 24 -2.063 -6.456 -2.217 1.00 0.00 C ATOM 674 CD1 PHE B 24 -1.283 -6.860 -3.308 1.00 0.00 C ATOM 675 CD2 PHE B 24 -3.007 -5.431 -2.370 1.00 0.00 C ATOM 676 CE1 PHE B 24 -1.446 -6.236 -4.552 1.00 0.00 C ATOM 677 CE2 PHE B 24 -3.170 -4.810 -3.612 1.00 0.00 C ATOM 678 CZ PHE B 24 -2.390 -5.211 -4.704 1.00 0.00 C ATOM 0 HA PHE B 24 -2.935 -8.667 0.233 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.143 -6.435 -0.074 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.864 -7.435 -0.733 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.557 -7.651 -3.191 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.608 -5.121 -1.528 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.844 -6.545 -5.394 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.898 -4.021 -3.729 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.516 -4.731 -5.663 1.00 0.00 H new ATOM 688 N PHE B 25 -4.767 -6.912 -0.943 1.00 0.00 N ATOM 689 CA PHE B 25 -6.098 -6.506 -1.466 1.00 0.00 C ATOM 690 C PHE B 25 -6.289 -5.001 -1.278 1.00 0.00 C ATOM 691 O PHE B 25 -6.373 -4.512 -0.169 1.00 0.00 O ATOM 692 CB PHE B 25 -7.189 -7.258 -0.707 1.00 0.00 C ATOM 693 CG PHE B 25 -7.155 -6.862 0.750 1.00 0.00 C ATOM 694 CD1 PHE B 25 -6.126 -7.328 1.579 1.00 0.00 C ATOM 695 CD2 PHE B 25 -8.153 -6.029 1.272 1.00 0.00 C ATOM 696 CE1 PHE B 25 -6.095 -6.959 2.931 1.00 0.00 C ATOM 697 CE2 PHE B 25 -8.123 -5.660 2.623 1.00 0.00 C ATOM 698 CZ PHE B 25 -7.094 -6.127 3.453 1.00 0.00 C ATOM 0 H PHE B 25 -4.367 -6.287 -0.243 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.159 -6.745 -2.528 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.166 -7.031 -1.134 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.040 -8.333 -0.806 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.357 -7.971 1.177 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.946 -5.671 0.632 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.301 -7.316 3.570 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.892 -5.016 3.025 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.071 -5.845 4.495 1.00 0.00 H new ATOM 708 N TYR B 26 -6.365 -4.264 -2.353 1.00 0.00 N ATOM 709 CA TYR B 26 -6.557 -2.792 -2.227 1.00 0.00 C ATOM 710 C TYR B 26 -8.043 -2.490 -2.014 1.00 0.00 C ATOM 711 O TYR B 26 -8.897 -3.012 -2.703 1.00 0.00 O ATOM 712 CB TYR B 26 -6.074 -2.095 -3.500 1.00 0.00 C ATOM 713 CG TYR B 26 -5.602 -0.705 -3.144 1.00 0.00 C ATOM 714 CD1 TYR B 26 -4.580 -0.533 -2.202 1.00 0.00 C ATOM 715 CD2 TYR B 26 -6.190 0.412 -3.753 1.00 0.00 C ATOM 716 CE1 TYR B 26 -4.145 0.755 -1.866 1.00 0.00 C ATOM 717 CE2 TYR B 26 -5.755 1.700 -3.419 1.00 0.00 C ATOM 718 CZ TYR B 26 -4.732 1.873 -2.475 1.00 0.00 C ATOM 719 OH TYR B 26 -4.305 3.142 -2.143 1.00 0.00 O ATOM 0 H TYR B 26 -6.303 -4.616 -3.308 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.982 -2.426 -1.377 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.264 -2.663 -3.957 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.880 -2.044 -4.232 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.127 -1.395 -1.734 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.978 0.279 -4.479 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.358 0.887 -1.138 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.207 2.561 -3.888 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.593 3.083 -1.472 1.00 0.00 H new