USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 294 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= -0.0016 X(o=-0.0016,f=-0.24) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 139:sc= -3.17! USER MOD Single : A 12 SER OG : rot 180:sc= 0.0226 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) 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 : A 21 ASN : amide:sc= -2.05! C(o=-2!,f=-3.4!) USER MOD Single : B 5 HIS : no HE2:sc= -0.821 K(o=-0.82,f=-4.3!) 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= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.734 3.227 -4.547 1.00 0.00 N ATOM 30 CA VAL A 3 -4.859 3.957 -5.838 1.00 0.00 C ATOM 31 C VAL A 3 -4.770 5.463 -5.591 1.00 0.00 C ATOM 32 O VAL A 3 -4.087 6.175 -6.296 1.00 0.00 O ATOM 33 CB VAL A 3 -6.206 3.621 -6.481 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.300 4.289 -7.853 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.322 2.104 -6.648 1.00 0.00 C ATOM 0 HA VAL A 3 -4.051 3.656 -6.504 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.013 3.984 -5.845 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.260 4.049 -8.310 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.213 5.369 -7.738 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.494 3.926 -8.491 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.281 1.861 -7.106 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.514 1.745 -7.285 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.254 1.624 -5.672 1.00 0.00 H new ATOM 45 N GLU A 4 -5.457 5.956 -4.599 1.00 0.00 N ATOM 46 CA GLU A 4 -5.413 7.419 -4.316 1.00 0.00 C ATOM 47 C GLU A 4 -4.070 7.791 -3.677 1.00 0.00 C ATOM 48 O GLU A 4 -3.802 8.946 -3.411 1.00 0.00 O ATOM 49 CB GLU A 4 -6.549 7.783 -3.358 1.00 0.00 C ATOM 50 CG GLU A 4 -7.854 7.926 -4.144 1.00 0.00 C ATOM 51 CD GLU A 4 -8.681 9.074 -3.561 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.281 9.604 -2.538 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.699 9.401 -4.147 1.00 0.00 O ATOM 0 H GLU A 4 -6.047 5.410 -3.971 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.527 7.968 -5.251 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.655 7.013 -2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.319 8.715 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.638 8.117 -5.195 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.421 6.996 -4.099 1.00 0.00 H new ATOM 60 N GLN A 5 -3.227 6.828 -3.417 1.00 0.00 N ATOM 61 CA GLN A 5 -1.914 7.145 -2.784 1.00 0.00 C ATOM 62 C GLN A 5 -0.784 7.041 -3.816 1.00 0.00 C ATOM 63 O GLN A 5 -0.045 7.981 -4.036 1.00 0.00 O ATOM 64 CB GLN A 5 -1.653 6.160 -1.643 1.00 0.00 C ATOM 65 CG GLN A 5 -0.232 6.358 -1.109 1.00 0.00 C ATOM 66 CD GLN A 5 -0.183 7.615 -0.237 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.979 7.773 0.667 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.726 8.522 -0.471 1.00 0.00 N ATOM 0 H GLN A 5 -3.389 5.840 -3.614 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.944 8.163 -2.397 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.378 6.314 -0.843 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.780 5.137 -1.996 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.074 5.488 -0.528 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.470 6.450 -1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.395 8.390 -1.230 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.768 9.363 0.105 1.00 0.00 H new ATOM 77 N CYS A 6 -0.629 5.904 -4.435 1.00 0.00 N ATOM 78 CA CYS A 6 0.468 5.747 -5.433 1.00 0.00 C ATOM 79 C CYS A 6 0.115 6.494 -6.720 1.00 0.00 C ATOM 80 O CYS A 6 0.961 6.722 -7.568 1.00 0.00 O ATOM 81 CB CYS A 6 0.668 4.261 -5.741 1.00 0.00 C ATOM 82 SG CYS A 6 0.917 3.356 -4.193 1.00 0.00 S ATOM 0 H CYS A 6 -1.212 5.079 -4.294 1.00 0.00 H new ATOM 0 HA CYS A 6 1.388 6.162 -5.022 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.200 3.868 -6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.528 4.126 -6.397 1.00 0.00 H new ATOM 87 N CYS A 7 -1.124 6.879 -6.880 1.00 0.00 N ATOM 88 CA CYS A 7 -1.512 7.611 -8.117 1.00 0.00 C ATOM 89 C CYS A 7 -1.578 9.111 -7.823 1.00 0.00 C ATOM 90 O CYS A 7 -1.506 9.930 -8.718 1.00 0.00 O ATOM 91 CB CYS A 7 -2.878 7.119 -8.607 1.00 0.00 C ATOM 92 SG CYS A 7 -3.272 7.852 -10.218 1.00 0.00 S ATOM 0 H CYS A 7 -1.878 6.719 -6.212 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.769 7.426 -8.893 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.873 6.032 -8.686 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.648 7.382 -7.882 1.00 0.00 H new ATOM 97 N THR A 8 -1.704 9.481 -6.577 1.00 0.00 N ATOM 98 CA THR A 8 -1.760 10.930 -6.238 1.00 0.00 C ATOM 99 C THR A 8 -0.332 11.471 -6.175 1.00 0.00 C ATOM 100 O THR A 8 -0.095 12.656 -6.299 1.00 0.00 O ATOM 101 CB THR A 8 -2.444 11.120 -4.880 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.750 12.495 -4.697 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.510 10.652 -3.764 1.00 0.00 C ATOM 0 H THR A 8 -1.770 8.844 -5.783 1.00 0.00 H new ATOM 0 HA THR A 8 -2.330 11.467 -6.997 1.00 0.00 H new ATOM 0 HB THR A 8 -3.362 10.533 -4.850 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.189 12.620 -3.830 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.999 10.788 -2.799 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.274 9.597 -3.905 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.590 11.236 -3.790 1.00 0.00 H new ATOM 111 N SER A 9 0.622 10.600 -5.988 1.00 0.00 N ATOM 112 CA SER A 9 2.042 11.039 -5.921 1.00 0.00 C ATOM 113 C SER A 9 2.943 9.867 -6.312 1.00 0.00 C ATOM 114 O SER A 9 2.525 8.960 -7.003 1.00 0.00 O ATOM 115 CB SER A 9 2.374 11.482 -4.495 1.00 0.00 C ATOM 116 OG SER A 9 1.213 12.039 -3.894 1.00 0.00 O ATOM 0 H SER A 9 0.476 9.597 -5.878 1.00 0.00 H new ATOM 0 HA SER A 9 2.202 11.873 -6.604 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.728 10.632 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.179 12.217 -4.508 1.00 0.00 H new ATOM 0 HG SER A 9 1.149 11.736 -2.964 1.00 0.00 H new ATOM 122 N ILE A 10 4.171 9.871 -5.875 1.00 0.00 N ATOM 123 CA ILE A 10 5.081 8.746 -6.226 1.00 0.00 C ATOM 124 C ILE A 10 4.908 7.624 -5.200 1.00 0.00 C ATOM 125 O ILE A 10 4.668 7.865 -4.033 1.00 0.00 O ATOM 126 CB ILE A 10 6.531 9.244 -6.233 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.796 9.987 -7.548 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.491 8.054 -6.114 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.301 10.158 -7.759 1.00 0.00 C ATOM 0 H ILE A 10 4.582 10.601 -5.293 1.00 0.00 H new ATOM 0 HA ILE A 10 4.837 8.364 -7.217 1.00 0.00 H new ATOM 0 HB ILE A 10 6.691 9.915 -5.389 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.364 9.433 -8.382 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.310 10.963 -7.528 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.520 8.414 -6.120 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.298 7.522 -5.182 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.339 7.378 -6.956 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.479 10.687 -8.695 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.721 10.731 -6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.776 9.178 -7.799 1.00 0.00 H new ATOM 141 N CYS A 11 5.019 6.396 -5.627 1.00 0.00 N ATOM 142 CA CYS A 11 4.853 5.257 -4.682 1.00 0.00 C ATOM 143 C CYS A 11 6.053 4.317 -4.787 1.00 0.00 C ATOM 144 O CYS A 11 6.744 4.284 -5.785 1.00 0.00 O ATOM 145 CB CYS A 11 3.581 4.488 -5.039 1.00 0.00 C ATOM 146 SG CYS A 11 2.706 4.016 -3.527 1.00 0.00 S ATOM 0 H CYS A 11 5.218 6.132 -6.592 1.00 0.00 H new ATOM 0 HA CYS A 11 4.783 5.641 -3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.936 5.104 -5.666 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.833 3.599 -5.617 1.00 0.00 H new ATOM 151 N SER A 12 6.298 3.545 -3.766 1.00 0.00 N ATOM 152 CA SER A 12 7.446 2.597 -3.806 1.00 0.00 C ATOM 153 C SER A 12 6.916 1.178 -4.012 1.00 0.00 C ATOM 154 O SER A 12 5.829 0.843 -3.585 1.00 0.00 O ATOM 155 CB SER A 12 8.216 2.671 -2.487 1.00 0.00 C ATOM 156 OG SER A 12 7.333 3.083 -1.451 1.00 0.00 O ATOM 0 H SER A 12 5.752 3.529 -2.904 1.00 0.00 H new ATOM 0 HA SER A 12 8.113 2.861 -4.626 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.646 1.698 -2.249 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.045 3.373 -2.575 1.00 0.00 H new ATOM 0 HG SER A 12 7.823 3.130 -0.603 1.00 0.00 H new ATOM 162 N LEU A 13 7.673 0.339 -4.663 1.00 0.00 N ATOM 163 CA LEU A 13 7.207 -1.056 -4.894 1.00 0.00 C ATOM 164 C LEU A 13 7.167 -1.808 -3.561 1.00 0.00 C ATOM 165 O LEU A 13 6.510 -2.822 -3.431 1.00 0.00 O ATOM 166 CB LEU A 13 8.166 -1.759 -5.858 1.00 0.00 C ATOM 167 CG LEU A 13 9.506 -2.027 -5.169 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.984 -3.431 -5.530 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.541 -1.003 -5.643 1.00 0.00 C ATOM 0 H LEU A 13 8.593 0.559 -5.044 1.00 0.00 H new ATOM 0 HA LEU A 13 6.207 -1.041 -5.328 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.729 -2.698 -6.197 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.321 -1.142 -6.743 1.00 0.00 H new ATOM 0 HG LEU A 13 9.383 -1.945 -4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.939 -3.627 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.248 -4.163 -5.196 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.107 -3.507 -6.610 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.495 -1.195 -5.151 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.666 -1.085 -6.723 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.200 0.002 -5.393 1.00 0.00 H new ATOM 181 N TYR A 14 7.859 -1.317 -2.568 1.00 0.00 N ATOM 182 CA TYR A 14 7.850 -2.002 -1.247 1.00 0.00 C ATOM 183 C TYR A 14 6.435 -1.955 -0.693 1.00 0.00 C ATOM 184 O TYR A 14 5.929 -2.918 -0.152 1.00 0.00 O ATOM 185 CB TYR A 14 8.808 -1.292 -0.289 1.00 0.00 C ATOM 186 CG TYR A 14 9.795 -2.296 0.271 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.467 -3.041 1.414 1.00 0.00 C ATOM 188 CD2 TYR A 14 11.039 -2.486 -0.352 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.379 -3.970 1.931 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.949 -3.415 0.168 1.00 0.00 C ATOM 191 CZ TYR A 14 11.619 -4.158 1.308 1.00 0.00 C ATOM 192 OH TYR A 14 12.517 -5.072 1.818 1.00 0.00 O ATOM 0 H TYR A 14 8.429 -0.472 -2.616 1.00 0.00 H new ATOM 0 HA TYR A 14 8.173 -3.037 -1.359 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.339 -0.496 -0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.249 -0.824 0.521 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.511 -2.898 1.895 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.294 -1.915 -1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.126 -4.542 2.811 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.906 -3.558 -0.311 1.00 0.00 H new ATOM 0 HH TYR A 14 13.327 -5.078 1.266 1.00 0.00 H new ATOM 202 N GLN A 15 5.785 -0.842 -0.852 1.00 0.00 N ATOM 203 CA GLN A 15 4.387 -0.724 -0.367 1.00 0.00 C ATOM 204 C GLN A 15 3.479 -1.451 -1.356 1.00 0.00 C ATOM 205 O GLN A 15 2.360 -1.813 -1.049 1.00 0.00 O ATOM 206 CB GLN A 15 3.988 0.752 -0.288 1.00 0.00 C ATOM 207 CG GLN A 15 4.826 1.452 0.783 1.00 0.00 C ATOM 208 CD GLN A 15 3.983 2.532 1.463 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.571 2.375 2.596 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.706 3.631 0.817 1.00 0.00 N ATOM 0 H GLN A 15 6.162 -0.006 -1.298 1.00 0.00 H new ATOM 0 HA GLN A 15 4.294 -1.163 0.626 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.139 1.233 -1.255 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.928 0.841 -0.051 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.172 0.728 1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.713 1.897 0.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.051 3.765 -0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.145 4.357 1.263 1.00 0.00 H new ATOM 219 N LEU A 16 3.968 -1.672 -2.547 1.00 0.00 N ATOM 220 CA LEU A 16 3.167 -2.380 -3.575 1.00 0.00 C ATOM 221 C LEU A 16 3.028 -3.848 -3.175 1.00 0.00 C ATOM 222 O LEU A 16 2.122 -4.539 -3.599 1.00 0.00 O ATOM 223 CB LEU A 16 3.894 -2.274 -4.916 1.00 0.00 C ATOM 224 CG LEU A 16 3.396 -1.043 -5.678 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.098 -0.962 -7.034 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.887 -1.157 -5.894 1.00 0.00 C ATOM 0 H LEU A 16 4.899 -1.387 -2.850 1.00 0.00 H new ATOM 0 HA LEU A 16 2.175 -1.936 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.969 -2.202 -4.753 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.721 -3.174 -5.506 1.00 0.00 H new ATOM 0 HG LEU A 16 3.617 -0.145 -5.101 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.743 -0.085 -7.576 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.175 -0.883 -6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.878 -1.860 -7.612 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.530 -0.282 -6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.669 -2.055 -6.471 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.385 -1.215 -4.928 1.00 0.00 H new ATOM 238 N GLU A 17 3.920 -4.325 -2.353 1.00 0.00 N ATOM 239 CA GLU A 17 3.849 -5.746 -1.911 1.00 0.00 C ATOM 240 C GLU A 17 2.691 -5.910 -0.928 1.00 0.00 C ATOM 241 O GLU A 17 2.135 -6.979 -0.776 1.00 0.00 O ATOM 242 CB GLU A 17 5.158 -6.136 -1.221 1.00 0.00 C ATOM 243 CG GLU A 17 6.283 -6.206 -2.256 1.00 0.00 C ATOM 244 CD GLU A 17 7.551 -6.752 -1.597 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.895 -6.269 -0.530 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.156 -7.642 -2.170 1.00 0.00 O ATOM 0 H GLU A 17 4.698 -3.790 -1.967 1.00 0.00 H new ATOM 0 HA GLU A 17 3.691 -6.388 -2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.405 -5.407 -0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.046 -7.100 -0.725 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.988 -6.847 -3.087 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.473 -5.216 -2.669 1.00 0.00 H new ATOM 253 N ASN A 18 2.324 -4.852 -0.264 1.00 0.00 N ATOM 254 CA ASN A 18 1.201 -4.929 0.708 1.00 0.00 C ATOM 255 C ASN A 18 -0.123 -5.031 -0.051 1.00 0.00 C ATOM 256 O ASN A 18 -1.176 -5.185 0.535 1.00 0.00 O ATOM 257 CB ASN A 18 1.196 -3.669 1.574 1.00 0.00 C ATOM 258 CG ASN A 18 1.839 -3.973 2.928 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.152 -4.171 3.910 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.140 -4.017 3.023 1.00 0.00 N ATOM 0 H ASN A 18 2.756 -3.932 -0.353 1.00 0.00 H new ATOM 0 HA ASN A 18 1.325 -5.807 1.341 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.741 -2.869 1.073 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.174 -3.318 1.716 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.579 -4.218 3.921 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.717 -3.851 2.199 1.00 0.00 H new ATOM 267 N TYR A 19 -0.080 -4.951 -1.354 1.00 0.00 N ATOM 268 CA TYR A 19 -1.331 -5.044 -2.150 1.00 0.00 C ATOM 269 C TYR A 19 -1.282 -6.308 -3.007 1.00 0.00 C ATOM 270 O TYR A 19 -1.858 -6.370 -4.076 1.00 0.00 O ATOM 271 CB TYR A 19 -1.448 -3.819 -3.054 1.00 0.00 C ATOM 272 CG TYR A 19 -1.333 -2.562 -2.224 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.177 -2.371 -1.122 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.381 -1.589 -2.555 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.071 -1.206 -0.352 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.275 -0.423 -1.784 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.120 -0.232 -0.683 1.00 0.00 C ATOM 278 OH TYR A 19 -1.017 0.918 0.076 1.00 0.00 O ATOM 0 H TYR A 19 0.772 -4.825 -1.900 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.192 -5.085 -1.483 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.665 -3.839 -3.813 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.402 -3.833 -3.580 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.909 -3.122 -0.866 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.271 -1.737 -3.403 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.722 -1.058 0.497 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.458 0.328 -2.039 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.308 1.488 -0.288 1.00 0.00 H new ATOM 288 N CYS A 20 -0.591 -7.314 -2.548 1.00 0.00 N ATOM 289 CA CYS A 20 -0.493 -8.574 -3.332 1.00 0.00 C ATOM 290 C CYS A 20 -1.616 -9.526 -2.915 1.00 0.00 C ATOM 291 O CYS A 20 -2.724 -9.448 -3.406 1.00 0.00 O ATOM 292 CB CYS A 20 0.866 -9.224 -3.072 1.00 0.00 C ATOM 293 SG CYS A 20 2.106 -8.491 -4.168 1.00 0.00 S ATOM 0 H CYS A 20 -0.089 -7.316 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.591 -8.355 -4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.156 -9.082 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.805 -10.299 -3.242 1.00 0.00 H new ATOM 298 N ASN A 21 -1.338 -10.427 -2.015 1.00 0.00 N ATOM 299 CA ASN A 21 -2.388 -11.384 -1.567 1.00 0.00 C ATOM 300 C ASN A 21 -2.185 -11.707 -0.086 1.00 0.00 C ATOM 301 O ASN A 21 -1.667 -10.856 0.619 1.00 0.00 O ATOM 302 CB ASN A 21 -2.287 -12.670 -2.390 1.00 0.00 C ATOM 303 CG ASN A 21 -3.229 -12.583 -3.594 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.313 -11.557 -4.240 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.944 -13.623 -3.925 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.548 -12.800 0.318 1.00 0.00 O ATOM 0 H ASN A 21 -0.428 -10.542 -1.570 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.373 -10.938 -1.708 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.261 -12.818 -2.728 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.547 -13.530 -1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.574 -13.575 -4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.873 -14.484 -3.383 1.00 0.00 H new ATOM 383 N HIS B 5 6.613 7.758 -10.554 1.00 0.00 N ATOM 384 CA HIS B 5 5.197 8.068 -10.214 1.00 0.00 C ATOM 385 C HIS B 5 4.309 6.884 -10.609 1.00 0.00 C ATOM 386 O HIS B 5 4.485 6.289 -11.653 1.00 0.00 O ATOM 387 CB HIS B 5 4.754 9.316 -10.976 1.00 0.00 C ATOM 388 CG HIS B 5 3.565 9.926 -10.287 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.321 9.336 -10.344 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.449 11.059 -9.532 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.495 10.115 -9.632 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.140 11.181 -9.116 1.00 0.00 N ATOM 0 HA HIS B 5 5.108 8.247 -9.142 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.571 10.036 -11.022 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.499 9.057 -12.004 1.00 0.00 H new ATOM 0 HD1 HIS B 5 2.077 8.475 -10.833 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.250 11.745 -9.300 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.444 9.914 -9.489 1.00 0.00 H new ATOM 400 N LEU B 6 3.354 6.538 -9.787 1.00 0.00 N ATOM 401 CA LEU B 6 2.460 5.394 -10.125 1.00 0.00 C ATOM 402 C LEU B 6 1.068 5.930 -10.453 1.00 0.00 C ATOM 403 O LEU B 6 0.774 7.079 -10.210 1.00 0.00 O ATOM 404 CB LEU B 6 2.363 4.451 -8.922 1.00 0.00 C ATOM 405 CG LEU B 6 3.569 3.512 -8.901 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.526 2.602 -10.126 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.855 4.337 -8.921 1.00 0.00 C ATOM 0 H LEU B 6 3.155 6.997 -8.898 1.00 0.00 H new ATOM 0 HA LEU B 6 2.863 4.854 -10.982 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.324 5.028 -7.998 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.441 3.872 -8.975 1.00 0.00 H new ATOM 0 HG LEU B 6 3.542 2.904 -7.997 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.386 1.932 -10.112 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.608 2.015 -10.111 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.554 3.209 -11.031 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.716 3.669 -8.906 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.883 4.945 -9.825 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.884 4.986 -8.046 1.00 0.00 H new ATOM 419 N CYS B 7 0.210 5.101 -10.988 1.00 0.00 N ATOM 420 CA CYS B 7 -1.178 5.550 -11.318 1.00 0.00 C ATOM 421 C CYS B 7 -1.893 4.442 -12.114 1.00 0.00 C ATOM 422 O CYS B 7 -2.275 3.431 -11.561 1.00 0.00 O ATOM 423 CB CYS B 7 -1.144 6.856 -12.131 1.00 0.00 C ATOM 424 SG CYS B 7 -1.484 8.274 -11.055 1.00 0.00 S ATOM 0 H CYS B 7 0.411 4.126 -11.212 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.723 5.742 -10.394 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.168 6.974 -12.602 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.882 6.813 -12.932 1.00 0.00 H new ATOM 429 N GLY B 8 -2.077 4.611 -13.402 1.00 0.00 N ATOM 430 CA GLY B 8 -2.773 3.559 -14.199 1.00 0.00 C ATOM 431 C GLY B 8 -1.817 2.399 -14.464 1.00 0.00 C ATOM 432 O GLY B 8 -1.249 1.835 -13.551 1.00 0.00 O ATOM 0 H GLY B 8 -1.776 5.429 -13.931 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.652 3.203 -13.661 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.124 3.977 -15.143 1.00 0.00 H new ATOM 436 N SER B 9 -1.632 2.043 -15.711 1.00 0.00 N ATOM 437 CA SER B 9 -0.704 0.923 -16.037 1.00 0.00 C ATOM 438 C SER B 9 0.541 1.042 -15.160 1.00 0.00 C ATOM 439 O SER B 9 1.177 0.063 -14.828 1.00 0.00 O ATOM 440 CB SER B 9 -0.300 1.006 -17.509 1.00 0.00 C ATOM 441 OG SER B 9 -1.016 0.028 -18.250 1.00 0.00 O ATOM 0 H SER B 9 -2.084 2.480 -16.514 1.00 0.00 H new ATOM 0 HA SER B 9 -1.197 -0.031 -15.853 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.511 2.001 -17.900 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.773 0.844 -17.613 1.00 0.00 H new ATOM 0 HG SER B 9 -0.760 0.081 -19.194 1.00 0.00 H new ATOM 447 N ASP B 10 0.879 2.240 -14.773 1.00 0.00 N ATOM 448 CA ASP B 10 2.068 2.434 -13.906 1.00 0.00 C ATOM 449 C ASP B 10 1.846 1.702 -12.582 1.00 0.00 C ATOM 450 O ASP B 10 2.651 0.890 -12.169 1.00 0.00 O ATOM 451 CB ASP B 10 2.261 3.927 -13.638 1.00 0.00 C ATOM 452 CG ASP B 10 2.970 4.572 -14.830 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.310 4.808 -15.828 1.00 0.00 O ATOM 454 OD2 ASP B 10 4.159 4.820 -14.724 1.00 0.00 O ATOM 0 H ASP B 10 0.380 3.094 -15.022 1.00 0.00 H new ATOM 0 HA ASP B 10 2.955 2.037 -14.400 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.296 4.405 -13.473 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.848 4.072 -12.731 1.00 0.00 H new ATOM 459 N LEU B 11 0.761 1.980 -11.905 1.00 0.00 N ATOM 460 CA LEU B 11 0.512 1.292 -10.608 1.00 0.00 C ATOM 461 C LEU B 11 0.047 -0.143 -10.876 1.00 0.00 C ATOM 462 O LEU B 11 0.295 -1.045 -10.098 1.00 0.00 O ATOM 463 CB LEU B 11 -0.580 2.044 -9.821 1.00 0.00 C ATOM 464 CG LEU B 11 -0.258 2.152 -8.309 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.476 1.699 -7.505 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.934 1.274 -7.912 1.00 0.00 C ATOM 0 H LEU B 11 0.045 2.647 -12.192 1.00 0.00 H new ATOM 0 HA LEU B 11 1.432 1.278 -10.024 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.697 3.045 -10.236 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.533 1.532 -9.950 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.007 3.191 -8.098 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.257 1.772 -6.440 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.328 2.336 -7.745 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.714 0.665 -7.756 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.125 1.380 -6.844 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.710 0.232 -8.138 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.817 1.585 -8.471 1.00 0.00 H new ATOM 478 N VAL B 12 -0.630 -0.361 -11.970 1.00 0.00 N ATOM 479 CA VAL B 12 -1.115 -1.732 -12.285 1.00 0.00 C ATOM 480 C VAL B 12 0.053 -2.587 -12.781 1.00 0.00 C ATOM 481 O VAL B 12 0.373 -3.607 -12.204 1.00 0.00 O ATOM 482 CB VAL B 12 -2.198 -1.647 -13.364 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.438 -3.030 -13.971 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.499 -1.136 -12.738 1.00 0.00 C ATOM 0 H VAL B 12 -0.868 0.352 -12.659 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.534 -2.190 -11.389 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.871 -0.963 -14.147 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.210 -2.962 -14.738 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.514 -3.397 -14.418 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.762 -3.719 -13.191 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.272 -1.075 -13.504 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.819 -1.822 -11.954 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.333 -0.147 -12.310 1.00 0.00 H new ATOM 494 N GLU B 13 0.699 -2.183 -13.841 1.00 0.00 N ATOM 495 CA GLU B 13 1.846 -2.985 -14.349 1.00 0.00 C ATOM 496 C GLU B 13 2.791 -3.281 -13.186 1.00 0.00 C ATOM 497 O GLU B 13 3.503 -4.265 -13.182 1.00 0.00 O ATOM 498 CB GLU B 13 2.589 -2.204 -15.433 1.00 0.00 C ATOM 499 CG GLU B 13 1.706 -2.104 -16.678 1.00 0.00 C ATOM 500 CD GLU B 13 2.550 -2.374 -17.926 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.521 -1.663 -18.126 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.211 -3.287 -18.660 1.00 0.00 O ATOM 0 H GLU B 13 0.484 -1.340 -14.373 1.00 0.00 H new ATOM 0 HA GLU B 13 1.481 -3.918 -14.778 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.842 -1.207 -15.071 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.527 -2.702 -15.678 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.889 -2.823 -16.616 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.255 -1.113 -16.738 1.00 0.00 H new ATOM 509 N ALA B 14 2.794 -2.435 -12.191 1.00 0.00 N ATOM 510 CA ALA B 14 3.684 -2.664 -11.020 1.00 0.00 C ATOM 511 C ALA B 14 3.211 -3.906 -10.262 1.00 0.00 C ATOM 512 O ALA B 14 3.938 -4.868 -10.116 1.00 0.00 O ATOM 513 CB ALA B 14 3.629 -1.449 -10.093 1.00 0.00 C ATOM 0 H ALA B 14 2.218 -1.595 -12.140 1.00 0.00 H new ATOM 0 HA ALA B 14 4.708 -2.812 -11.362 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.280 -1.616 -9.235 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.961 -0.563 -10.634 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.606 -1.301 -9.748 1.00 0.00 H new ATOM 519 N LEU B 15 1.995 -3.894 -9.780 1.00 0.00 N ATOM 520 CA LEU B 15 1.481 -5.080 -9.036 1.00 0.00 C ATOM 521 C LEU B 15 1.694 -6.339 -9.878 1.00 0.00 C ATOM 522 O LEU B 15 2.235 -7.325 -9.418 1.00 0.00 O ATOM 523 CB LEU B 15 -0.014 -4.904 -8.760 1.00 0.00 C ATOM 524 CG LEU B 15 -0.231 -3.703 -7.839 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.544 -3.015 -8.209 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.299 -4.179 -6.385 1.00 0.00 C ATOM 0 H LEU B 15 1.339 -3.118 -9.869 1.00 0.00 H new ATOM 0 HA LEU B 15 2.017 -5.175 -8.091 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.552 -4.758 -9.697 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.417 -5.806 -8.299 1.00 0.00 H new ATOM 0 HG LEU B 15 0.596 -3.002 -7.953 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.703 -2.158 -7.555 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.499 -2.677 -9.244 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.369 -3.718 -8.092 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.454 -3.323 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.127 -4.879 -6.270 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.635 -4.675 -6.120 1.00 0.00 H new ATOM 538 N TYR B 16 1.269 -6.311 -11.111 1.00 0.00 N ATOM 539 CA TYR B 16 1.436 -7.501 -11.994 1.00 0.00 C ATOM 540 C TYR B 16 2.886 -7.989 -11.938 1.00 0.00 C ATOM 541 O TYR B 16 3.162 -9.160 -12.109 1.00 0.00 O ATOM 542 CB TYR B 16 1.084 -7.117 -13.433 1.00 0.00 C ATOM 543 CG TYR B 16 -0.279 -7.675 -13.783 1.00 0.00 C ATOM 544 CD1 TYR B 16 -0.459 -9.061 -13.915 1.00 0.00 C ATOM 545 CD2 TYR B 16 -1.366 -6.810 -13.974 1.00 0.00 C ATOM 546 CE1 TYR B 16 -1.721 -9.576 -14.237 1.00 0.00 C ATOM 547 CE2 TYR B 16 -2.628 -7.328 -14.296 1.00 0.00 C ATOM 548 CZ TYR B 16 -2.804 -8.711 -14.427 1.00 0.00 C ATOM 549 OH TYR B 16 -4.048 -9.220 -14.744 1.00 0.00 O ATOM 0 H TYR B 16 0.811 -5.511 -11.548 1.00 0.00 H new ATOM 0 HA TYR B 16 0.775 -8.298 -11.654 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.084 -6.032 -13.542 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.836 -7.507 -14.119 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.376 -9.730 -13.768 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.231 -5.743 -13.873 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.858 -10.642 -14.339 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.464 -6.661 -14.443 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.688 -8.484 -14.840 1.00 0.00 H new ATOM 559 N LEU B 17 3.815 -7.105 -11.702 1.00 0.00 N ATOM 560 CA LEU B 17 5.243 -7.529 -11.642 1.00 0.00 C ATOM 561 C LEU B 17 5.698 -7.602 -10.184 1.00 0.00 C ATOM 562 O LEU B 17 6.734 -8.158 -9.874 1.00 0.00 O ATOM 563 CB LEU B 17 6.108 -6.515 -12.393 1.00 0.00 C ATOM 564 CG LEU B 17 6.829 -7.216 -13.546 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.687 -8.355 -12.994 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.797 -7.784 -14.523 1.00 0.00 C ATOM 0 H LEU B 17 3.649 -6.110 -11.548 1.00 0.00 H new ATOM 0 HA LEU B 17 5.347 -8.511 -12.103 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.488 -5.705 -12.777 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.834 -6.067 -11.715 1.00 0.00 H new ATOM 0 HG LEU B 17 7.466 -6.499 -14.065 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.201 -8.855 -13.815 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.422 -7.952 -12.298 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.050 -9.072 -12.475 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.310 -8.284 -15.345 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.160 -8.500 -14.004 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.184 -6.973 -14.917 1.00 0.00 H new ATOM 578 N VAL B 18 4.936 -7.044 -9.286 1.00 0.00 N ATOM 579 CA VAL B 18 5.326 -7.080 -7.850 1.00 0.00 C ATOM 580 C VAL B 18 5.039 -8.466 -7.277 1.00 0.00 C ATOM 581 O VAL B 18 5.918 -9.139 -6.776 1.00 0.00 O ATOM 582 CB VAL B 18 4.518 -6.037 -7.077 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.839 -6.144 -5.587 1.00 0.00 C ATOM 584 CG2 VAL B 18 4.882 -4.639 -7.577 1.00 0.00 C ATOM 0 H VAL B 18 4.058 -6.564 -9.485 1.00 0.00 H new ATOM 0 HA VAL B 18 6.390 -6.861 -7.759 1.00 0.00 H new ATOM 0 HB VAL B 18 3.454 -6.214 -7.232 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.263 -5.400 -5.036 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.580 -7.141 -5.230 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.903 -5.967 -5.430 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.307 -3.895 -7.027 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.946 -4.463 -7.421 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.653 -4.562 -8.640 1.00 0.00 H new ATOM 594 N CYS B 19 3.811 -8.896 -7.340 1.00 0.00 N ATOM 595 CA CYS B 19 3.459 -10.237 -6.793 1.00 0.00 C ATOM 596 C CYS B 19 3.890 -11.324 -7.782 1.00 0.00 C ATOM 597 O CYS B 19 4.759 -12.125 -7.498 1.00 0.00 O ATOM 598 CB CYS B 19 1.946 -10.320 -6.574 1.00 0.00 C ATOM 599 SG CYS B 19 1.323 -8.714 -6.016 1.00 0.00 S ATOM 0 H CYS B 19 3.033 -8.376 -7.747 1.00 0.00 H new ATOM 0 HA CYS B 19 3.973 -10.385 -5.843 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.450 -10.612 -7.500 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.717 -11.087 -5.834 1.00 0.00 H new ATOM 604 N GLY B 20 3.288 -11.361 -8.938 1.00 0.00 N ATOM 605 CA GLY B 20 3.661 -12.400 -9.940 1.00 0.00 C ATOM 606 C GLY B 20 2.875 -13.681 -9.658 1.00 0.00 C ATOM 607 O GLY B 20 1.803 -13.894 -10.190 1.00 0.00 O ATOM 0 H GLY B 20 2.554 -10.717 -9.233 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.447 -12.043 -10.947 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.732 -12.599 -9.893 1.00 0.00 H new ATOM 611 N GLU B 21 3.394 -14.535 -8.819 1.00 0.00 N ATOM 612 CA GLU B 21 2.672 -15.798 -8.502 1.00 0.00 C ATOM 613 C GLU B 21 1.560 -15.504 -7.494 1.00 0.00 C ATOM 614 O GLU B 21 0.402 -15.781 -7.733 1.00 0.00 O ATOM 615 CB GLU B 21 3.653 -16.809 -7.904 1.00 0.00 C ATOM 616 CG GLU B 21 4.743 -17.127 -8.930 1.00 0.00 C ATOM 617 CD GLU B 21 5.747 -18.109 -8.322 1.00 0.00 C ATOM 618 OE1 GLU B 21 6.221 -17.842 -7.230 1.00 0.00 O ATOM 619 OE2 GLU B 21 6.026 -19.110 -8.961 1.00 0.00 O ATOM 0 H GLU B 21 4.286 -14.412 -8.340 1.00 0.00 H new ATOM 0 HA GLU B 21 2.238 -16.211 -9.413 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.100 -16.405 -6.996 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.126 -17.721 -7.622 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.298 -17.555 -9.828 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.251 -16.211 -9.232 1.00 0.00 H new ATOM 626 N ARG B 22 1.901 -14.940 -6.367 1.00 0.00 N ATOM 627 CA ARG B 22 0.863 -14.625 -5.347 1.00 0.00 C ATOM 628 C ARG B 22 -0.326 -13.948 -6.031 1.00 0.00 C ATOM 629 O ARG B 22 -1.466 -14.153 -5.664 1.00 0.00 O ATOM 630 CB ARG B 22 1.452 -13.687 -4.291 1.00 0.00 C ATOM 631 CG ARG B 22 2.279 -14.499 -3.293 1.00 0.00 C ATOM 632 CD ARG B 22 2.958 -13.553 -2.301 1.00 0.00 C ATOM 633 NE ARG B 22 2.623 -13.969 -0.909 1.00 0.00 N ATOM 634 CZ ARG B 22 2.024 -13.133 -0.107 1.00 0.00 C ATOM 635 NH1 ARG B 22 2.667 -12.095 0.354 1.00 0.00 N ATOM 636 NH2 ARG B 22 0.780 -13.336 0.235 1.00 0.00 N ATOM 0 H ARG B 22 2.854 -14.684 -6.109 1.00 0.00 H new ATOM 0 HA ARG B 22 0.531 -15.545 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.077 -12.932 -4.768 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.652 -13.158 -3.772 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.638 -15.202 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.029 -15.088 -3.821 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.038 -13.570 -2.447 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.629 -12.529 -2.475 1.00 0.00 H new ATOM 0 HE ARG B 22 2.862 -14.906 -0.584 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.639 -11.937 0.087 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.198 -11.442 0.981 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.278 -14.148 -0.125 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.310 -12.683 0.862 1.00 0.00 H new ATOM 650 N GLY B 23 -0.070 -13.144 -7.028 1.00 0.00 N ATOM 651 CA GLY B 23 -1.186 -12.460 -7.737 1.00 0.00 C ATOM 652 C GLY B 23 -1.469 -11.112 -7.074 1.00 0.00 C ATOM 653 O GLY B 23 -0.652 -10.581 -6.349 1.00 0.00 O ATOM 0 H GLY B 23 0.863 -12.932 -7.381 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.927 -12.313 -8.786 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.080 -13.083 -7.713 1.00 0.00 H new ATOM 657 N PHE B 24 -2.627 -10.559 -7.312 1.00 0.00 N ATOM 658 CA PHE B 24 -2.975 -9.244 -6.693 1.00 0.00 C ATOM 659 C PHE B 24 -4.350 -8.793 -7.202 1.00 0.00 C ATOM 660 O PHE B 24 -4.889 -9.354 -8.134 1.00 0.00 O ATOM 661 CB PHE B 24 -1.890 -8.198 -7.038 1.00 0.00 C ATOM 662 CG PHE B 24 -2.294 -7.358 -8.246 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.038 -7.820 -9.547 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.927 -6.114 -8.063 1.00 0.00 C ATOM 665 CE1 PHE B 24 -2.412 -7.047 -10.655 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.300 -5.345 -9.174 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.042 -5.812 -10.467 1.00 0.00 C ATOM 0 H PHE B 24 -3.350 -10.960 -7.909 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.018 -9.345 -5.609 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.723 -7.547 -6.180 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.946 -8.704 -7.243 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.552 -8.773 -9.694 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.126 -5.752 -7.065 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.214 -7.405 -11.654 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.787 -4.392 -9.032 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.330 -5.218 -11.322 1.00 0.00 H new ATOM 677 N PHE B 25 -4.920 -7.788 -6.597 1.00 0.00 N ATOM 678 CA PHE B 25 -6.257 -7.311 -7.052 1.00 0.00 C ATOM 679 C PHE B 25 -6.488 -5.880 -6.559 1.00 0.00 C ATOM 680 O PHE B 25 -6.339 -5.584 -5.390 1.00 0.00 O ATOM 681 CB PHE B 25 -7.344 -8.230 -6.488 1.00 0.00 C ATOM 682 CG PHE B 25 -7.506 -7.976 -5.007 1.00 0.00 C ATOM 683 CD1 PHE B 25 -6.435 -8.206 -4.134 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.729 -7.508 -4.508 1.00 0.00 C ATOM 685 CE1 PHE B 25 -6.586 -7.969 -2.762 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.880 -7.271 -3.135 1.00 0.00 C ATOM 687 CZ PHE B 25 -7.809 -7.501 -2.262 1.00 0.00 C ATOM 0 H PHE B 25 -4.520 -7.278 -5.810 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.296 -7.327 -8.141 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.288 -8.052 -7.003 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.078 -9.273 -6.661 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.492 -8.566 -4.519 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.555 -7.330 -5.181 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.760 -8.147 -2.089 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.823 -6.911 -2.750 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.926 -7.318 -1.204 1.00 0.00 H new ATOM 697 N TYR B 26 -6.859 -4.992 -7.441 1.00 0.00 N ATOM 698 CA TYR B 26 -7.105 -3.583 -7.022 1.00 0.00 C ATOM 699 C TYR B 26 -8.008 -3.576 -5.786 1.00 0.00 C ATOM 700 O TYR B 26 -8.552 -4.591 -5.399 1.00 0.00 O ATOM 701 CB TYR B 26 -7.797 -2.830 -8.162 1.00 0.00 C ATOM 702 CG TYR B 26 -6.900 -1.721 -8.660 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.510 -1.893 -8.675 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.462 -0.517 -9.108 1.00 0.00 C ATOM 705 CE1 TYR B 26 -4.681 -0.862 -9.136 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.633 0.514 -9.570 1.00 0.00 C ATOM 707 CZ TYR B 26 -5.243 0.342 -9.584 1.00 0.00 C ATOM 708 OH TYR B 26 -4.426 1.357 -10.037 1.00 0.00 O ATOM 0 H TYR B 26 -7.002 -5.181 -8.433 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.158 -3.098 -6.786 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -8.028 -3.517 -8.976 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.744 -2.416 -7.815 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.077 -2.821 -8.331 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.534 -0.384 -9.097 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.609 -0.995 -9.146 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.066 1.441 -9.915 1.00 0.00 H new ATOM 0 HH TYR B 26 -4.975 2.121 -10.311 1.00 0.00 H new