USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00482 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.33 K(o=-1.3,f=-5.6!) USER MOD Single : A 18 ASN : amide:sc= 0.272 X(o=0.27,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -1.42! C(o=-1.4!,f=-1.6!) USER MOD Single : B 4 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.014) USER MOD Single : B 5 HIS : no HE2:sc= -12.1! C(o=-12!,f=-16!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -5.24! C(o=-6.3!,f=-5.2!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 95:sc= 0.352 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.653 4.116 0.517 1.00 0.00 N ATOM 30 CA VAL A 3 -5.262 4.936 -0.566 1.00 0.00 C ATOM 31 C VAL A 3 -5.106 6.418 -0.223 1.00 0.00 C ATOM 32 O VAL A 3 -4.350 7.133 -0.848 1.00 0.00 O ATOM 33 CB VAL A 3 -6.748 4.595 -0.693 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.258 5.038 -2.065 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.937 3.085 -0.543 1.00 0.00 C ATOM 0 HA VAL A 3 -4.762 4.723 -1.511 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.308 5.112 0.086 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.317 4.795 -2.155 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.122 6.114 -2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.699 4.521 -2.845 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.995 2.840 -0.633 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.377 2.569 -1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.573 2.768 0.434 1.00 0.00 H new ATOM 45 N GLU A 4 -5.812 6.883 0.771 1.00 0.00 N ATOM 46 CA GLU A 4 -5.699 8.317 1.155 1.00 0.00 C ATOM 47 C GLU A 4 -4.385 8.537 1.905 1.00 0.00 C ATOM 48 O GLU A 4 -3.903 9.647 2.028 1.00 0.00 O ATOM 49 CB GLU A 4 -6.874 8.699 2.059 1.00 0.00 C ATOM 50 CG GLU A 4 -8.190 8.444 1.321 1.00 0.00 C ATOM 51 CD GLU A 4 -9.304 9.276 1.959 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.471 9.180 3.164 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.968 9.996 1.233 1.00 0.00 O ATOM 0 H GLU A 4 -6.461 6.332 1.333 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.716 8.937 0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.842 8.117 2.980 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.802 9.749 2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.085 8.705 0.268 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.443 7.385 1.363 1.00 0.00 H new ATOM 60 N GLN A 5 -3.797 7.488 2.405 1.00 0.00 N ATOM 61 CA GLN A 5 -2.512 7.636 3.143 1.00 0.00 C ATOM 62 C GLN A 5 -1.366 7.772 2.142 1.00 0.00 C ATOM 63 O GLN A 5 -0.379 8.435 2.394 1.00 0.00 O ATOM 64 CB GLN A 5 -2.282 6.406 4.026 1.00 0.00 C ATOM 65 CG GLN A 5 -1.251 6.740 5.106 1.00 0.00 C ATOM 66 CD GLN A 5 -1.895 6.599 6.487 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.826 7.308 6.811 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.434 5.707 7.320 1.00 0.00 N ATOM 0 H GLN A 5 -4.150 6.534 2.335 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.553 8.526 3.771 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.220 6.095 4.487 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.932 5.570 3.420 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.393 6.073 5.023 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.880 7.756 4.968 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.652 5.111 7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.856 5.605 8.243 1.00 0.00 H new ATOM 77 N CYS A 6 -1.495 7.154 1.005 1.00 0.00 N ATOM 78 CA CYS A 6 -0.421 7.245 -0.024 1.00 0.00 C ATOM 79 C CYS A 6 -0.878 8.169 -1.149 1.00 0.00 C ATOM 80 O CYS A 6 -0.087 8.833 -1.789 1.00 0.00 O ATOM 81 CB CYS A 6 -0.132 5.853 -0.587 1.00 0.00 C ATOM 82 SG CYS A 6 -0.014 4.671 0.778 1.00 0.00 S ATOM 0 H CYS A 6 -2.300 6.587 0.741 1.00 0.00 H new ATOM 0 HA CYS A 6 0.486 7.644 0.429 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.923 5.554 -1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.798 5.864 -1.156 1.00 0.00 H new ATOM 87 N CYS A 7 -2.155 8.217 -1.387 1.00 0.00 N ATOM 88 CA CYS A 7 -2.687 9.096 -2.464 1.00 0.00 C ATOM 89 C CYS A 7 -2.923 10.495 -1.893 1.00 0.00 C ATOM 90 O CYS A 7 -2.579 11.489 -2.504 1.00 0.00 O ATOM 91 CB CYS A 7 -3.992 8.498 -2.995 1.00 0.00 C ATOM 92 SG CYS A 7 -4.384 9.224 -4.606 1.00 0.00 S ATOM 0 H CYS A 7 -2.860 7.682 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.975 9.169 -3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.897 7.416 -3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.803 8.689 -2.292 1.00 0.00 H new ATOM 97 N THR A 8 -3.474 10.584 -0.715 1.00 0.00 N ATOM 98 CA THR A 8 -3.690 11.922 -0.099 1.00 0.00 C ATOM 99 C THR A 8 -2.392 12.318 0.621 1.00 0.00 C ATOM 100 O THR A 8 -2.136 13.477 0.881 1.00 0.00 O ATOM 101 CB THR A 8 -4.889 11.850 0.875 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.938 12.666 0.377 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.503 12.335 2.280 1.00 0.00 C ATOM 0 H THR A 8 -3.783 9.791 -0.154 1.00 0.00 H new ATOM 0 HA THR A 8 -3.925 12.676 -0.850 1.00 0.00 H new ATOM 0 HB THR A 8 -5.208 10.810 0.948 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.703 12.625 0.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.370 12.271 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.701 11.710 2.673 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.164 13.369 2.227 1.00 0.00 H new ATOM 111 N SER A 9 -1.572 11.348 0.926 1.00 0.00 N ATOM 112 CA SER A 9 -0.279 11.626 1.611 1.00 0.00 C ATOM 113 C SER A 9 0.769 10.645 1.074 1.00 0.00 C ATOM 114 O SER A 9 0.780 10.327 -0.099 1.00 0.00 O ATOM 115 CB SER A 9 -0.446 11.432 3.119 1.00 0.00 C ATOM 116 OG SER A 9 0.538 12.197 3.802 1.00 0.00 O ATOM 0 H SER A 9 -1.747 10.363 0.727 1.00 0.00 H new ATOM 0 HA SER A 9 0.037 12.652 1.422 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.444 11.742 3.429 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.346 10.377 3.375 1.00 0.00 H new ATOM 0 HG SER A 9 0.433 12.077 4.769 1.00 0.00 H new ATOM 122 N ILE A 10 1.643 10.148 1.910 1.00 0.00 N ATOM 123 CA ILE A 10 2.660 9.179 1.411 1.00 0.00 C ATOM 124 C ILE A 10 2.766 7.993 2.364 1.00 0.00 C ATOM 125 O ILE A 10 2.349 8.055 3.505 1.00 0.00 O ATOM 126 CB ILE A 10 4.038 9.832 1.327 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.007 11.032 0.391 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.038 8.817 0.798 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.971 12.301 1.232 1.00 0.00 C ATOM 0 H ILE A 10 1.696 10.368 2.905 1.00 0.00 H new ATOM 0 HA ILE A 10 2.343 8.851 0.421 1.00 0.00 H new ATOM 0 HB ILE A 10 4.328 10.169 2.322 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.885 11.031 -0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.133 10.983 -0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.024 9.277 0.735 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.079 7.961 1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.729 8.484 -0.193 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.948 13.171 0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.080 12.296 1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.859 12.345 1.863 1.00 0.00 H new ATOM 141 N CYS A 11 3.353 6.920 1.910 1.00 0.00 N ATOM 142 CA CYS A 11 3.523 5.734 2.795 1.00 0.00 C ATOM 143 C CYS A 11 4.771 4.963 2.371 1.00 0.00 C ATOM 144 O CYS A 11 5.286 5.136 1.285 1.00 0.00 O ATOM 145 CB CYS A 11 2.316 4.799 2.697 1.00 0.00 C ATOM 146 SG CYS A 11 0.825 5.736 2.275 1.00 0.00 S ATOM 0 H CYS A 11 3.722 6.814 0.965 1.00 0.00 H new ATOM 0 HA CYS A 11 3.617 6.085 3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.500 4.036 1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.171 4.281 3.645 1.00 0.00 H new ATOM 151 N SER A 12 5.248 4.103 3.222 1.00 0.00 N ATOM 152 CA SER A 12 6.453 3.298 2.879 1.00 0.00 C ATOM 153 C SER A 12 6.021 1.859 2.602 1.00 0.00 C ATOM 154 O SER A 12 5.117 1.344 3.230 1.00 0.00 O ATOM 155 CB SER A 12 7.435 3.319 4.050 1.00 0.00 C ATOM 156 OG SER A 12 7.001 2.400 5.044 1.00 0.00 O ATOM 0 H SER A 12 4.855 3.921 4.145 1.00 0.00 H new ATOM 0 HA SER A 12 6.939 3.717 1.998 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.435 3.055 3.706 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.497 4.323 4.469 1.00 0.00 H new ATOM 0 HG SER A 12 7.630 2.410 5.796 1.00 0.00 H new ATOM 162 N LEU A 13 6.649 1.206 1.665 1.00 0.00 N ATOM 163 CA LEU A 13 6.257 -0.197 1.357 1.00 0.00 C ATOM 164 C LEU A 13 6.085 -0.959 2.665 1.00 0.00 C ATOM 165 O LEU A 13 5.203 -1.781 2.809 1.00 0.00 O ATOM 166 CB LEU A 13 7.321 -0.865 0.467 1.00 0.00 C ATOM 167 CG LEU A 13 8.429 -1.509 1.312 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.308 -2.383 0.416 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.286 -0.415 1.945 1.00 0.00 C ATOM 0 H LEU A 13 7.413 1.580 1.102 1.00 0.00 H new ATOM 0 HA LEU A 13 5.314 -0.206 0.811 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.851 -1.623 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.756 -0.123 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 13 7.980 -2.121 2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.095 -2.841 1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.699 -3.163 -0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.757 -1.768 -0.365 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.073 -0.871 2.545 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.735 0.195 1.161 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.663 0.213 2.581 1.00 0.00 H new ATOM 181 N TYR A 14 6.906 -0.666 3.627 1.00 0.00 N ATOM 182 CA TYR A 14 6.773 -1.349 4.939 1.00 0.00 C ATOM 183 C TYR A 14 5.318 -1.223 5.372 1.00 0.00 C ATOM 184 O TYR A 14 4.706 -2.160 5.844 1.00 0.00 O ATOM 185 CB TYR A 14 7.679 -0.672 5.969 1.00 0.00 C ATOM 186 CG TYR A 14 8.290 -1.720 6.865 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.480 -2.440 7.753 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.666 -1.973 6.805 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.049 -3.416 8.583 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.235 -2.948 7.635 1.00 0.00 C ATOM 191 CZ TYR A 14 9.426 -3.670 8.524 1.00 0.00 C ATOM 192 OH TYR A 14 9.986 -4.631 9.341 1.00 0.00 O ATOM 0 H TYR A 14 7.662 0.015 3.563 1.00 0.00 H new ATOM 0 HA TYR A 14 7.064 -2.397 4.860 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.463 -0.107 5.464 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.105 0.040 6.562 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.419 -2.243 7.798 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.288 -1.417 6.119 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.426 -3.972 9.268 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.296 -3.143 7.590 1.00 0.00 H new ATOM 0 HH TYR A 14 10.950 -4.682 9.173 1.00 0.00 H new ATOM 202 N GLN A 15 4.758 -0.062 5.184 1.00 0.00 N ATOM 203 CA GLN A 15 3.335 0.157 5.544 1.00 0.00 C ATOM 204 C GLN A 15 2.465 -0.555 4.515 1.00 0.00 C ATOM 205 O GLN A 15 1.357 -0.970 4.789 1.00 0.00 O ATOM 206 CB GLN A 15 3.044 1.656 5.512 1.00 0.00 C ATOM 207 CG GLN A 15 3.689 2.332 6.722 1.00 0.00 C ATOM 208 CD GLN A 15 3.415 3.836 6.673 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.995 4.355 5.658 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.639 4.562 7.734 1.00 0.00 N ATOM 0 H GLN A 15 5.232 0.752 4.792 1.00 0.00 H new ATOM 0 HA GLN A 15 3.125 -0.232 6.540 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.431 2.092 4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.968 1.828 5.518 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.290 1.909 7.644 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.763 2.147 6.725 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.992 4.125 8.586 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.461 5.566 7.712 1.00 0.00 H new ATOM 219 N LEU A 16 2.982 -0.708 3.333 1.00 0.00 N ATOM 220 CA LEU A 16 2.234 -1.400 2.262 1.00 0.00 C ATOM 221 C LEU A 16 2.272 -2.896 2.550 1.00 0.00 C ATOM 222 O LEU A 16 1.341 -3.622 2.261 1.00 0.00 O ATOM 223 CB LEU A 16 2.908 -1.095 0.918 1.00 0.00 C ATOM 224 CG LEU A 16 2.823 0.410 0.583 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.482 0.576 -0.898 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.736 1.103 1.417 1.00 0.00 C ATOM 0 H LEU A 16 3.908 -0.376 3.062 1.00 0.00 H new ATOM 0 HA LEU A 16 1.198 -1.064 2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.953 -1.405 0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.430 -1.674 0.128 1.00 0.00 H new ATOM 0 HG LEU A 16 3.786 0.866 0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.421 1.637 -1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.258 0.109 -1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.524 0.100 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.699 2.162 1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.769 0.645 1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.967 0.995 2.477 1.00 0.00 H new ATOM 238 N GLU A 17 3.340 -3.360 3.140 1.00 0.00 N ATOM 239 CA GLU A 17 3.434 -4.804 3.472 1.00 0.00 C ATOM 240 C GLU A 17 2.361 -5.126 4.507 1.00 0.00 C ATOM 241 O GLU A 17 1.972 -6.262 4.687 1.00 0.00 O ATOM 242 CB GLU A 17 4.816 -5.117 4.051 1.00 0.00 C ATOM 243 CG GLU A 17 5.879 -4.938 2.965 1.00 0.00 C ATOM 244 CD GLU A 17 7.111 -5.775 3.314 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.220 -6.185 4.457 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.925 -5.992 2.431 1.00 0.00 O ATOM 0 H GLU A 17 4.150 -2.799 3.405 1.00 0.00 H new ATOM 0 HA GLU A 17 3.287 -5.404 2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.027 -4.457 4.893 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.839 -6.138 4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.481 -5.244 1.997 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.153 -3.886 2.879 1.00 0.00 H new ATOM 253 N ASN A 18 1.872 -4.122 5.182 1.00 0.00 N ATOM 254 CA ASN A 18 0.813 -4.359 6.201 1.00 0.00 C ATOM 255 C ASN A 18 -0.506 -4.680 5.492 1.00 0.00 C ATOM 256 O ASN A 18 -1.497 -5.000 6.118 1.00 0.00 O ATOM 257 CB ASN A 18 0.640 -3.104 7.059 1.00 0.00 C ATOM 258 CG ASN A 18 1.609 -3.158 8.242 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.193 -3.219 9.381 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.895 -3.138 8.018 1.00 0.00 N ATOM 0 H ASN A 18 2.160 -3.150 5.072 1.00 0.00 H new ATOM 0 HA ASN A 18 1.099 -5.196 6.839 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.829 -2.213 6.461 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.387 -3.035 7.419 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.549 -3.174 8.800 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.245 -3.087 7.061 1.00 0.00 H new ATOM 267 N TYR A 19 -0.524 -4.598 4.188 1.00 0.00 N ATOM 268 CA TYR A 19 -1.776 -4.898 3.437 1.00 0.00 C ATOM 269 C TYR A 19 -1.683 -6.296 2.816 1.00 0.00 C ATOM 270 O TYR A 19 -2.571 -6.732 2.111 1.00 0.00 O ATOM 271 CB TYR A 19 -1.958 -3.863 2.325 1.00 0.00 C ATOM 272 CG TYR A 19 -2.325 -2.529 2.929 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.358 -1.778 3.609 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.634 -2.045 2.813 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.699 -0.542 4.172 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.976 -0.808 3.375 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.009 -0.056 4.056 1.00 0.00 C ATOM 278 OH TYR A 19 -3.346 1.161 4.610 1.00 0.00 O ATOM 0 H TYR A 19 0.275 -4.336 3.611 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.625 -4.861 4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.039 -3.771 1.746 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.737 -4.188 1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.349 -2.152 3.699 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.380 -2.625 2.290 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.953 0.037 4.696 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.985 -0.434 3.283 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.292 1.348 4.437 1.00 0.00 H new ATOM 288 N CYS A 20 -0.611 -6.999 3.069 1.00 0.00 N ATOM 289 CA CYS A 20 -0.461 -8.364 2.489 1.00 0.00 C ATOM 290 C CYS A 20 -1.632 -9.246 2.925 1.00 0.00 C ATOM 291 O CYS A 20 -2.297 -8.973 3.905 1.00 0.00 O ATOM 292 CB CYS A 20 0.851 -8.983 2.977 1.00 0.00 C ATOM 293 SG CYS A 20 2.231 -7.910 2.512 1.00 0.00 S ATOM 0 H CYS A 20 0.166 -6.687 3.652 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.451 -8.292 1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.825 -9.112 4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.983 -9.973 2.541 1.00 0.00 H new ATOM 352 N ASN B 3 9.165 6.757 1.485 1.00 0.00 N ATOM 353 CA ASN B 3 7.756 7.230 1.339 1.00 0.00 C ATOM 354 C ASN B 3 7.488 7.500 -0.146 1.00 0.00 C ATOM 355 O ASN B 3 8.306 8.072 -0.839 1.00 0.00 O ATOM 356 CB ASN B 3 7.528 8.518 2.155 1.00 0.00 C ATOM 357 CG ASN B 3 8.589 8.647 3.253 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.062 7.658 3.775 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.983 9.834 3.625 1.00 0.00 N ATOM 0 HA ASN B 3 7.074 6.467 1.714 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.569 9.386 1.497 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.533 8.503 2.601 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.689 9.932 4.355 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.585 10.664 3.186 1.00 0.00 H new ATOM 366 N GLN B 4 6.353 7.088 -0.644 1.00 0.00 N ATOM 367 CA GLN B 4 6.042 7.318 -2.084 1.00 0.00 C ATOM 368 C GLN B 4 4.547 7.589 -2.250 1.00 0.00 C ATOM 369 O GLN B 4 3.715 6.892 -1.702 1.00 0.00 O ATOM 370 CB GLN B 4 6.418 6.073 -2.893 1.00 0.00 C ATOM 371 CG GLN B 4 7.061 6.498 -4.215 1.00 0.00 C ATOM 372 CD GLN B 4 7.917 5.351 -4.759 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.726 4.911 -5.874 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.861 4.846 -4.012 1.00 0.00 N ATOM 0 H GLN B 4 5.628 6.602 -0.116 1.00 0.00 H new ATOM 0 HA GLN B 4 6.611 8.176 -2.441 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.109 5.451 -2.324 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.531 5.470 -3.085 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.290 6.765 -4.938 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.676 7.385 -4.064 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.022 5.215 -3.075 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.437 4.082 -4.365 1.00 0.00 H new ATOM 383 N HIS B 5 4.198 8.596 -3.001 1.00 0.00 N ATOM 384 CA HIS B 5 2.757 8.908 -3.202 1.00 0.00 C ATOM 385 C HIS B 5 2.136 7.836 -4.097 1.00 0.00 C ATOM 386 O HIS B 5 2.614 7.564 -5.180 1.00 0.00 O ATOM 387 CB HIS B 5 2.620 10.276 -3.866 1.00 0.00 C ATOM 388 CG HIS B 5 2.636 11.349 -2.812 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.495 11.693 -2.119 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.651 12.138 -2.348 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.844 12.667 -1.265 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.154 12.972 -1.369 1.00 0.00 N ATOM 0 H HIS B 5 4.849 9.216 -3.484 1.00 0.00 H new ATOM 0 HA HIS B 5 2.244 8.924 -2.240 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.436 10.433 -4.572 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.692 10.324 -4.435 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.567 11.286 -2.233 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.674 12.112 -2.692 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.161 13.147 -0.580 1.00 0.00 H new ATOM 400 N LEU B 6 1.085 7.215 -3.645 1.00 0.00 N ATOM 401 CA LEU B 6 0.439 6.146 -4.456 1.00 0.00 C ATOM 402 C LEU B 6 -1.069 6.385 -4.522 1.00 0.00 C ATOM 403 O LEU B 6 -1.592 7.240 -3.847 1.00 0.00 O ATOM 404 CB LEU B 6 0.701 4.807 -3.787 1.00 0.00 C ATOM 405 CG LEU B 6 1.828 4.063 -4.500 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.947 5.023 -4.895 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.382 3.007 -3.555 1.00 0.00 C ATOM 0 H LEU B 6 0.643 7.402 -2.745 1.00 0.00 H new ATOM 0 HA LEU B 6 0.847 6.153 -5.467 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.965 4.962 -2.741 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.207 4.203 -3.801 1.00 0.00 H new ATOM 0 HG LEU B 6 1.435 3.602 -5.406 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.739 4.471 -5.401 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.552 5.787 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.351 5.498 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.189 2.465 -4.048 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.765 3.489 -2.655 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.589 2.310 -3.284 1.00 0.00 H new ATOM 419 N CYS B 7 -1.776 5.633 -5.326 1.00 0.00 N ATOM 420 CA CYS B 7 -3.254 5.844 -5.417 1.00 0.00 C ATOM 421 C CYS B 7 -3.972 4.561 -5.853 1.00 0.00 C ATOM 422 O CYS B 7 -4.551 3.856 -5.053 1.00 0.00 O ATOM 423 CB CYS B 7 -3.552 6.952 -6.433 1.00 0.00 C ATOM 424 SG CYS B 7 -2.925 8.539 -5.825 1.00 0.00 S ATOM 0 H CYS B 7 -1.401 4.891 -5.917 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.617 6.128 -4.429 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.090 6.712 -7.390 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.626 7.019 -6.606 1.00 0.00 H new ATOM 429 N GLY B 8 -3.973 4.279 -7.124 1.00 0.00 N ATOM 430 CA GLY B 8 -4.692 3.066 -7.625 1.00 0.00 C ATOM 431 C GLY B 8 -3.708 1.984 -8.090 1.00 0.00 C ATOM 432 O GLY B 8 -3.132 1.272 -7.291 1.00 0.00 O ATOM 0 H GLY B 8 -3.508 4.834 -7.842 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.328 2.666 -6.835 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.346 3.344 -8.451 1.00 0.00 H new ATOM 436 N SER B 9 -3.523 1.845 -9.380 1.00 0.00 N ATOM 437 CA SER B 9 -2.593 0.800 -9.896 1.00 0.00 C ATOM 438 C SER B 9 -1.318 0.840 -9.076 1.00 0.00 C ATOM 439 O SER B 9 -0.900 -0.135 -8.490 1.00 0.00 O ATOM 440 CB SER B 9 -2.271 1.077 -11.364 1.00 0.00 C ATOM 441 OG SER B 9 -2.069 -0.156 -12.042 1.00 0.00 O ATOM 0 H SER B 9 -3.977 2.412 -10.096 1.00 0.00 H new ATOM 0 HA SER B 9 -3.056 -0.184 -9.816 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.086 1.631 -11.829 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.379 1.698 -11.441 1.00 0.00 H new ATOM 0 HG SER B 9 -1.864 0.019 -12.984 1.00 0.00 H new ATOM 447 N HIS B 10 -0.708 1.975 -9.026 1.00 0.00 N ATOM 448 CA HIS B 10 0.549 2.121 -8.237 1.00 0.00 C ATOM 449 C HIS B 10 0.316 1.746 -6.761 1.00 0.00 C ATOM 450 O HIS B 10 1.250 1.671 -5.992 1.00 0.00 O ATOM 451 CB HIS B 10 1.082 3.564 -8.305 1.00 0.00 C ATOM 452 CG HIS B 10 0.008 4.529 -8.729 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.311 4.632 -8.379 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.272 5.534 -9.635 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.869 5.694 -9.062 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.872 6.209 -9.809 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.021 2.823 -9.499 1.00 0.00 H new ATOM 0 HA HIS B 10 1.284 1.445 -8.674 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.470 3.856 -7.329 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.914 3.613 -9.007 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.219 5.738 -10.113 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.891 6.040 -9.009 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.976 7.012 -10.429 1.00 0.00 H new ATOM 464 N LEU B 11 -0.899 1.469 -6.358 1.00 0.00 N ATOM 465 CA LEU B 11 -1.133 1.071 -4.944 1.00 0.00 C ATOM 466 C LEU B 11 -1.204 -0.428 -4.932 1.00 0.00 C ATOM 467 O LEU B 11 -0.523 -1.107 -4.191 1.00 0.00 O ATOM 468 CB LEU B 11 -2.458 1.644 -4.430 1.00 0.00 C ATOM 469 CG LEU B 11 -2.199 2.869 -3.554 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.481 3.254 -2.823 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.130 2.538 -2.515 1.00 0.00 C ATOM 0 H LEU B 11 -1.732 1.502 -6.946 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.336 1.448 -4.303 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.095 1.918 -5.271 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.993 0.886 -3.858 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.866 3.693 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.295 4.128 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.259 3.487 -3.550 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.806 2.423 -2.197 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.946 3.412 -1.891 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.472 1.712 -1.891 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.207 2.253 -3.020 1.00 0.00 H new ATOM 483 N VAL B 12 -2.001 -0.940 -5.802 1.00 0.00 N ATOM 484 CA VAL B 12 -2.110 -2.393 -5.924 1.00 0.00 C ATOM 485 C VAL B 12 -0.777 -2.871 -6.459 1.00 0.00 C ATOM 486 O VAL B 12 -0.320 -3.963 -6.182 1.00 0.00 O ATOM 487 CB VAL B 12 -3.228 -2.723 -6.912 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.417 -1.794 -6.665 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.722 -2.527 -8.347 1.00 0.00 C ATOM 0 H VAL B 12 -2.588 -0.404 -6.441 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.342 -2.872 -4.973 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.537 -3.759 -6.773 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.215 -2.029 -7.370 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.780 -1.931 -5.646 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.105 -0.759 -6.803 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.521 -2.763 -9.050 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.411 -1.491 -8.485 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.874 -3.187 -8.527 1.00 0.00 H new ATOM 499 N GLU B 13 -0.145 -2.026 -7.221 1.00 0.00 N ATOM 500 CA GLU B 13 1.166 -2.376 -7.779 1.00 0.00 C ATOM 501 C GLU B 13 2.175 -2.286 -6.643 1.00 0.00 C ATOM 502 O GLU B 13 2.973 -3.176 -6.426 1.00 0.00 O ATOM 503 CB GLU B 13 1.538 -1.402 -8.897 1.00 0.00 C ATOM 504 CG GLU B 13 0.746 -1.752 -10.157 1.00 0.00 C ATOM 505 CD GLU B 13 1.680 -1.741 -11.369 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.836 -0.687 -11.961 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.223 -2.788 -11.683 1.00 0.00 O ATOM 0 H GLU B 13 -0.492 -1.102 -7.477 1.00 0.00 H new ATOM 0 HA GLU B 13 1.152 -3.380 -8.204 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.322 -0.379 -8.590 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.608 -1.455 -9.100 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.286 -2.734 -10.049 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.062 -1.035 -10.302 1.00 0.00 H new ATOM 514 N ALA B 14 2.112 -1.220 -5.891 1.00 0.00 N ATOM 515 CA ALA B 14 3.026 -1.069 -4.739 1.00 0.00 C ATOM 516 C ALA B 14 2.768 -2.227 -3.782 1.00 0.00 C ATOM 517 O ALA B 14 3.669 -2.947 -3.403 1.00 0.00 O ATOM 518 CB ALA B 14 2.720 0.252 -4.041 1.00 0.00 C ATOM 0 H ALA B 14 1.461 -0.447 -6.032 1.00 0.00 H new ATOM 0 HA ALA B 14 4.067 -1.074 -5.062 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.388 0.376 -3.188 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.867 1.075 -4.740 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.686 0.250 -3.695 1.00 0.00 H new ATOM 524 N LEU B 15 1.532 -2.425 -3.405 1.00 0.00 N ATOM 525 CA LEU B 15 1.214 -3.552 -2.490 1.00 0.00 C ATOM 526 C LEU B 15 1.685 -4.841 -3.147 1.00 0.00 C ATOM 527 O LEU B 15 2.312 -5.681 -2.534 1.00 0.00 O ATOM 528 CB LEU B 15 -0.300 -3.626 -2.254 1.00 0.00 C ATOM 529 CG LEU B 15 -0.818 -2.419 -1.443 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.701 -2.932 -0.312 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.322 -1.614 -0.814 1.00 0.00 C ATOM 0 H LEU B 15 0.735 -1.856 -3.691 1.00 0.00 H new ATOM 0 HA LEU B 15 1.711 -3.405 -1.531 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.815 -3.666 -3.214 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.540 -4.548 -1.725 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.365 -1.772 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.074 -2.089 0.269 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.542 -3.485 -0.730 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.119 -3.589 0.334 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.091 -0.775 -0.254 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.892 -2.255 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.978 -1.238 -1.599 1.00 0.00 H new ATOM 543 N TYR B 16 1.391 -4.996 -4.399 1.00 0.00 N ATOM 544 CA TYR B 16 1.830 -6.224 -5.113 1.00 0.00 C ATOM 545 C TYR B 16 3.356 -6.283 -5.103 1.00 0.00 C ATOM 546 O TYR B 16 3.949 -7.332 -5.260 1.00 0.00 O ATOM 547 CB TYR B 16 1.325 -6.187 -6.559 1.00 0.00 C ATOM 548 CG TYR B 16 2.022 -7.256 -7.363 1.00 0.00 C ATOM 549 CD1 TYR B 16 3.317 -7.033 -7.850 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.377 -8.472 -7.620 1.00 0.00 C ATOM 551 CE1 TYR B 16 3.966 -8.025 -8.594 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.026 -9.466 -8.364 1.00 0.00 C ATOM 553 CZ TYR B 16 3.321 -9.242 -8.852 1.00 0.00 C ATOM 554 OH TYR B 16 3.960 -10.221 -9.585 1.00 0.00 O ATOM 0 H TYR B 16 0.866 -4.328 -4.963 1.00 0.00 H new ATOM 0 HA TYR B 16 1.423 -7.105 -4.617 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.247 -6.344 -6.583 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.514 -5.207 -6.996 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.814 -6.095 -7.651 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.379 -8.644 -7.245 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.964 -7.853 -8.969 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.529 -10.404 -8.561 1.00 0.00 H new ATOM 0 HH TYR B 16 3.373 -11.001 -9.670 1.00 0.00 H new ATOM 564 N LEU B 17 3.995 -5.165 -4.911 1.00 0.00 N ATOM 565 CA LEU B 17 5.483 -5.156 -4.884 1.00 0.00 C ATOM 566 C LEU B 17 5.951 -5.242 -3.435 1.00 0.00 C ATOM 567 O LEU B 17 6.972 -5.829 -3.134 1.00 0.00 O ATOM 568 CB LEU B 17 6.003 -3.866 -5.522 1.00 0.00 C ATOM 569 CG LEU B 17 7.228 -4.177 -6.382 1.00 0.00 C ATOM 570 CD1 LEU B 17 6.887 -5.287 -7.379 1.00 0.00 C ATOM 571 CD2 LEU B 17 7.642 -2.921 -7.150 1.00 0.00 C ATOM 0 H LEU B 17 3.552 -4.257 -4.772 1.00 0.00 H new ATOM 0 HA LEU B 17 5.868 -6.007 -5.446 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.223 -3.411 -6.133 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.263 -3.145 -4.748 1.00 0.00 H new ATOM 0 HG LEU B 17 8.047 -4.502 -5.740 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.761 -5.507 -7.991 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.588 -6.184 -6.837 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.068 -4.961 -8.020 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.515 -3.141 -7.764 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.821 -2.599 -7.790 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.885 -2.127 -6.444 1.00 0.00 H new ATOM 583 N VAL B 18 5.207 -4.673 -2.531 1.00 0.00 N ATOM 584 CA VAL B 18 5.603 -4.738 -1.101 1.00 0.00 C ATOM 585 C VAL B 18 5.301 -6.138 -0.571 1.00 0.00 C ATOM 586 O VAL B 18 6.048 -6.701 0.203 1.00 0.00 O ATOM 587 CB VAL B 18 4.816 -3.695 -0.303 1.00 0.00 C ATOM 588 CG1 VAL B 18 4.705 -2.406 -1.119 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.411 -4.223 0.005 1.00 0.00 C ATOM 0 H VAL B 18 4.342 -4.166 -2.721 1.00 0.00 H new ATOM 0 HA VAL B 18 6.668 -4.529 -0.998 1.00 0.00 H new ATOM 0 HB VAL B 18 5.337 -3.494 0.633 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.145 -1.663 -0.551 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.703 -2.023 -1.332 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.188 -2.612 -2.056 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.858 -3.475 0.573 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.888 -4.430 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.487 -5.140 0.590 1.00 0.00 H new ATOM 599 N CYS B 19 4.204 -6.702 -0.993 1.00 0.00 N ATOM 600 CA CYS B 19 3.838 -8.067 -0.528 1.00 0.00 C ATOM 601 C CYS B 19 4.421 -9.096 -1.494 1.00 0.00 C ATOM 602 O CYS B 19 4.540 -10.263 -1.180 1.00 0.00 O ATOM 603 CB CYS B 19 2.316 -8.201 -0.492 1.00 0.00 C ATOM 604 SG CYS B 19 1.648 -7.084 0.763 1.00 0.00 S ATOM 0 H CYS B 19 3.544 -6.274 -1.642 1.00 0.00 H new ATOM 0 HA CYS B 19 4.237 -8.236 0.472 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.895 -7.963 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.035 -9.230 -0.266 1.00 0.00 H new ATOM 609 N GLY B 20 4.788 -8.668 -2.670 1.00 0.00 N ATOM 610 CA GLY B 20 5.367 -9.618 -3.659 1.00 0.00 C ATOM 611 C GLY B 20 4.273 -10.554 -4.175 1.00 0.00 C ATOM 612 O GLY B 20 3.159 -10.141 -4.432 1.00 0.00 O ATOM 0 H GLY B 20 4.712 -7.702 -2.988 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.810 -9.068 -4.489 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.166 -10.197 -3.197 1.00 0.00 H new ATOM 616 N GLU B 21 4.582 -11.812 -4.332 1.00 0.00 N ATOM 617 CA GLU B 21 3.562 -12.772 -4.836 1.00 0.00 C ATOM 618 C GLU B 21 2.469 -12.968 -3.783 1.00 0.00 C ATOM 619 O GLU B 21 1.325 -13.221 -4.106 1.00 0.00 O ATOM 620 CB GLU B 21 4.231 -14.116 -5.136 1.00 0.00 C ATOM 621 CG GLU B 21 4.661 -14.150 -6.604 1.00 0.00 C ATOM 622 CD GLU B 21 5.103 -15.567 -6.975 1.00 0.00 C ATOM 623 OE1 GLU B 21 4.251 -16.348 -7.366 1.00 0.00 O ATOM 624 OE2 GLU B 21 6.285 -15.848 -6.861 1.00 0.00 O ATOM 0 H GLU B 21 5.497 -12.216 -4.133 1.00 0.00 H new ATOM 0 HA GLU B 21 3.114 -12.376 -5.747 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.096 -14.257 -4.488 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.541 -14.933 -4.928 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.835 -13.836 -7.243 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.478 -13.448 -6.771 1.00 0.00 H new ATOM 631 N ARG B 22 2.806 -12.853 -2.529 1.00 0.00 N ATOM 632 CA ARG B 22 1.775 -13.033 -1.466 1.00 0.00 C ATOM 633 C ARG B 22 0.515 -12.264 -1.856 1.00 0.00 C ATOM 634 O ARG B 22 -0.594 -12.691 -1.601 1.00 0.00 O ATOM 635 CB ARG B 22 2.309 -12.504 -0.135 1.00 0.00 C ATOM 636 CG ARG B 22 2.450 -13.663 0.855 1.00 0.00 C ATOM 637 CD ARG B 22 3.798 -13.562 1.570 1.00 0.00 C ATOM 638 NE ARG B 22 4.845 -14.235 0.750 1.00 0.00 N ATOM 639 CZ ARG B 22 6.067 -13.776 0.749 1.00 0.00 C ATOM 640 NH1 ARG B 22 6.471 -12.993 1.713 1.00 0.00 N ATOM 641 NH2 ARG B 22 6.884 -14.098 -0.217 1.00 0.00 N ATOM 0 H ARG B 22 3.746 -12.643 -2.194 1.00 0.00 H new ATOM 0 HA ARG B 22 1.540 -14.092 -1.360 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.274 -12.020 -0.285 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.633 -11.749 0.266 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.638 -13.635 1.582 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.375 -14.615 0.330 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.061 -12.516 1.728 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.736 -14.027 2.554 1.00 0.00 H new ATOM 0 HE ARG B 22 4.607 -15.054 0.190 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.832 -12.740 2.467 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.426 -12.634 1.712 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.567 -14.708 -0.971 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.839 -13.739 -0.218 1.00 0.00 H new ATOM 655 N GLY B 23 0.684 -11.136 -2.476 1.00 0.00 N ATOM 656 CA GLY B 23 -0.494 -10.326 -2.896 1.00 0.00 C ATOM 657 C GLY B 23 -1.046 -9.556 -1.696 1.00 0.00 C ATOM 658 O GLY B 23 -0.435 -9.498 -0.647 1.00 0.00 O ATOM 0 H GLY B 23 1.591 -10.735 -2.713 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.207 -9.631 -3.685 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.265 -10.976 -3.309 1.00 0.00 H new ATOM 662 N PHE B 24 -2.195 -8.957 -1.845 1.00 0.00 N ATOM 663 CA PHE B 24 -2.787 -8.182 -0.718 1.00 0.00 C ATOM 664 C PHE B 24 -4.302 -8.088 -0.909 1.00 0.00 C ATOM 665 O PHE B 24 -4.866 -8.710 -1.787 1.00 0.00 O ATOM 666 CB PHE B 24 -2.189 -6.773 -0.703 1.00 0.00 C ATOM 667 CG PHE B 24 -2.246 -6.193 -2.096 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.455 -6.741 -3.114 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.093 -5.113 -2.373 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.511 -6.211 -4.408 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.148 -4.580 -3.668 1.00 0.00 C ATOM 672 CZ PHE B 24 -2.357 -5.130 -4.686 1.00 0.00 C ATOM 0 H PHE B 24 -2.751 -8.971 -2.700 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.568 -8.682 0.225 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.741 -6.138 -0.009 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.157 -6.807 -0.352 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.801 -7.574 -2.900 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.704 -4.691 -1.589 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.902 -6.636 -5.192 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.800 -3.746 -3.881 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.400 -4.720 -5.684 1.00 0.00 H new ATOM 682 N PHE B 25 -4.966 -7.315 -0.096 1.00 0.00 N ATOM 683 CA PHE B 25 -6.443 -7.181 -0.236 1.00 0.00 C ATOM 684 C PHE B 25 -6.779 -5.784 -0.750 1.00 0.00 C ATOM 685 O PHE B 25 -7.712 -5.594 -1.506 1.00 0.00 O ATOM 686 CB PHE B 25 -7.109 -7.404 1.122 1.00 0.00 C ATOM 687 CG PHE B 25 -8.561 -7.761 0.917 1.00 0.00 C ATOM 688 CD1 PHE B 25 -8.904 -8.904 0.182 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.567 -6.949 1.459 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.252 -9.235 -0.010 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.914 -7.280 1.268 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.257 -8.424 0.532 1.00 0.00 C ATOM 0 H PHE B 25 -4.550 -6.770 0.659 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.811 -7.925 -0.943 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.600 -8.202 1.662 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.027 -6.504 1.731 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.129 -9.530 -0.236 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.303 -6.067 2.024 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.516 -10.116 -0.576 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.689 -6.655 1.687 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.296 -8.679 0.383 1.00 0.00 H new ATOM 702 N TYR B 26 -6.020 -4.806 -0.348 1.00 0.00 N ATOM 703 CA TYR B 26 -6.278 -3.410 -0.806 1.00 0.00 C ATOM 704 C TYR B 26 -7.710 -3.004 -0.444 1.00 0.00 C ATOM 705 O TYR B 26 -8.669 -3.562 -0.939 1.00 0.00 O ATOM 706 CB TYR B 26 -6.088 -3.327 -2.323 1.00 0.00 C ATOM 707 CG TYR B 26 -6.096 -1.879 -2.755 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.416 -0.915 -1.998 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.784 -1.500 -3.915 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.426 0.427 -2.401 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.793 -0.158 -4.318 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.114 0.806 -3.561 1.00 0.00 C ATOM 713 OH TYR B 26 -6.123 2.128 -3.957 1.00 0.00 O ATOM 0 H TYR B 26 -5.226 -4.912 0.283 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.578 -2.734 -0.315 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.147 -3.797 -2.608 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.884 -3.873 -2.830 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.884 -1.207 -1.104 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.308 -2.242 -4.499 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.903 1.170 -1.817 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.324 0.133 -5.212 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.409 2.278 -4.612 1.00 0.00 H new