USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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= 0.715 K(o=0.71,f=-0.029) USER MOD Single : A 8 THR OG1 : rot 170:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00589 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= -0.0419 K(o=-0.042,f=-0.62) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 19 TYR OH : rot 165:sc=-0.00154 USER MOD Single : B 5 HIS : no HE2:sc= 0.585 K(o=0.59,f=-2.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.992 2.163 -4.854 1.00 0.00 N ATOM 11 CA ILE A 2 4.305 1.578 -5.205 1.00 0.00 C ATOM 12 C ILE A 2 5.188 2.454 -6.111 1.00 0.00 C ATOM 13 O ILE A 2 6.412 2.343 -6.075 1.00 0.00 O ATOM 14 CB ILE A 2 4.125 0.162 -5.792 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.512 -0.498 -5.950 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.317 0.192 -7.100 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.505 -1.960 -6.356 1.00 0.00 C ATOM 0 HA ILE A 2 4.856 1.518 -4.267 1.00 0.00 H new ATOM 0 HB ILE A 2 3.538 -0.449 -5.106 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.078 0.063 -6.693 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.047 -0.405 -5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.210 -0.822 -7.485 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.330 0.613 -6.909 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.837 0.806 -7.835 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.531 -2.320 -6.437 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.974 -2.544 -5.604 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.005 -2.068 -7.319 1.00 0.00 H new ATOM 29 N VAL A 3 4.611 3.387 -6.868 1.00 0.00 N ATOM 30 CA VAL A 3 5.382 4.378 -7.642 1.00 0.00 C ATOM 31 C VAL A 3 6.328 5.180 -6.724 1.00 0.00 C ATOM 32 O VAL A 3 7.461 5.467 -7.106 1.00 0.00 O ATOM 33 CB VAL A 3 4.414 5.290 -8.424 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.120 6.426 -9.176 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.632 4.477 -9.466 1.00 0.00 C ATOM 0 H VAL A 3 3.600 3.483 -6.966 1.00 0.00 H new ATOM 0 HA VAL A 3 6.014 3.861 -8.364 1.00 0.00 H new ATOM 0 HB VAL A 3 3.756 5.723 -7.671 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.380 7.028 -9.704 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.658 7.053 -8.465 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.824 6.005 -9.894 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.954 5.136 -10.008 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.329 4.018 -10.167 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.057 3.699 -8.964 1.00 0.00 H new ATOM 45 N GLU A 4 5.930 5.417 -5.471 1.00 0.00 N ATOM 46 CA GLU A 4 6.720 6.079 -4.422 1.00 0.00 C ATOM 47 C GLU A 4 7.753 5.147 -3.743 1.00 0.00 C ATOM 48 O GLU A 4 8.361 5.515 -2.736 1.00 0.00 O ATOM 49 CB GLU A 4 5.772 6.685 -3.368 1.00 0.00 C ATOM 50 CG GLU A 4 4.696 7.624 -3.938 1.00 0.00 C ATOM 51 CD GLU A 4 3.668 7.992 -2.854 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.686 7.227 -2.675 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.828 9.041 -2.180 1.00 0.00 O ATOM 0 H GLU A 4 5.005 5.141 -5.142 1.00 0.00 H new ATOM 0 HA GLU A 4 7.298 6.864 -4.909 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.280 5.873 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.366 7.235 -2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.164 8.529 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.192 7.142 -4.776 1.00 0.00 H new ATOM 60 N GLN A 5 7.933 3.924 -4.255 1.00 0.00 N ATOM 61 CA GLN A 5 8.896 2.913 -3.792 1.00 0.00 C ATOM 62 C GLN A 5 9.816 2.427 -4.917 1.00 0.00 C ATOM 63 O GLN A 5 11.031 2.398 -4.727 1.00 0.00 O ATOM 64 CB GLN A 5 8.152 1.718 -3.157 1.00 0.00 C ATOM 65 CG GLN A 5 7.396 2.073 -1.866 1.00 0.00 C ATOM 66 CD GLN A 5 8.319 2.429 -0.699 1.00 0.00 C ATOM 67 OE1 GLN A 5 8.687 1.590 0.115 1.00 0.00 O ATOM 68 NE2 GLN A 5 8.749 3.671 -0.567 1.00 0.00 N ATOM 0 H GLN A 5 7.382 3.593 -5.047 1.00 0.00 H new ATOM 0 HA GLN A 5 9.527 3.388 -3.041 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.445 1.315 -3.882 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.871 0.928 -2.940 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.731 2.914 -2.063 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.768 1.230 -1.578 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.456 4.386 -1.233 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.374 3.915 0.201 1.00 0.00 H new ATOM 77 N CYS A 6 9.267 2.067 -6.078 1.00 0.00 N ATOM 78 CA CYS A 6 10.022 1.494 -7.195 1.00 0.00 C ATOM 79 C CYS A 6 10.415 2.519 -8.281 1.00 0.00 C ATOM 80 O CYS A 6 11.461 2.358 -8.906 1.00 0.00 O ATOM 81 CB CYS A 6 9.210 0.345 -7.797 1.00 0.00 C ATOM 82 SG CYS A 6 8.999 -1.136 -6.774 1.00 0.00 S ATOM 0 H CYS A 6 8.271 2.166 -6.272 1.00 0.00 H new ATOM 0 HA CYS A 6 10.969 1.130 -6.795 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.221 0.726 -8.051 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.686 0.047 -8.731 1.00 0.00 H new ATOM 87 N CYS A 7 9.616 3.568 -8.520 1.00 0.00 N ATOM 88 CA CYS A 7 9.935 4.569 -9.547 1.00 0.00 C ATOM 89 C CYS A 7 10.848 5.678 -8.996 1.00 0.00 C ATOM 90 O CYS A 7 11.881 5.997 -9.592 1.00 0.00 O ATOM 91 CB CYS A 7 8.639 5.137 -10.146 1.00 0.00 C ATOM 92 SG CYS A 7 8.875 6.093 -11.669 1.00 0.00 S ATOM 0 H CYS A 7 8.746 3.745 -8.017 1.00 0.00 H new ATOM 0 HA CYS A 7 10.494 4.080 -10.345 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.956 4.313 -10.351 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.158 5.773 -9.403 1.00 0.00 H new ATOM 97 N THR A 8 10.509 6.226 -7.824 1.00 0.00 N ATOM 98 CA THR A 8 11.261 7.322 -7.169 1.00 0.00 C ATOM 99 C THR A 8 12.509 6.854 -6.400 1.00 0.00 C ATOM 100 O THR A 8 13.372 7.677 -6.083 1.00 0.00 O ATOM 101 CB THR A 8 10.360 8.107 -6.201 1.00 0.00 C ATOM 102 OG1 THR A 8 9.849 7.237 -5.213 1.00 0.00 O ATOM 103 CG2 THR A 8 9.172 8.763 -6.904 1.00 0.00 C ATOM 0 H THR A 8 9.695 5.922 -7.290 1.00 0.00 H new ATOM 0 HA THR A 8 11.598 7.958 -7.988 1.00 0.00 H new ATOM 0 HB THR A 8 10.981 8.889 -5.764 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.411 7.761 -4.510 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.570 9.303 -6.173 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.536 9.459 -7.660 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.562 7.995 -7.380 1.00 0.00 H new ATOM 111 N SER A 9 12.632 5.554 -6.112 1.00 0.00 N ATOM 112 CA SER A 9 13.733 4.942 -5.354 1.00 0.00 C ATOM 113 C SER A 9 13.997 3.491 -5.807 1.00 0.00 C ATOM 114 O SER A 9 13.313 2.971 -6.688 1.00 0.00 O ATOM 115 CB SER A 9 13.401 5.000 -3.856 1.00 0.00 C ATOM 116 OG SER A 9 14.571 4.793 -3.075 1.00 0.00 O ATOM 0 H SER A 9 11.939 4.869 -6.413 1.00 0.00 H new ATOM 0 HA SER A 9 14.648 5.503 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.961 5.967 -3.613 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.657 4.242 -3.613 1.00 0.00 H new ATOM 0 HG SER A 9 14.341 4.835 -2.123 1.00 0.00 H new ATOM 122 N ILE A 10 14.983 2.827 -5.202 1.00 0.00 N ATOM 123 CA ILE A 10 15.224 1.386 -5.373 1.00 0.00 C ATOM 124 C ILE A 10 14.165 0.580 -4.601 1.00 0.00 C ATOM 125 O ILE A 10 13.836 0.900 -3.455 1.00 0.00 O ATOM 126 CB ILE A 10 16.665 1.014 -4.940 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.679 1.662 -5.911 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.849 -0.510 -4.843 1.00 0.00 C ATOM 129 CD1 ILE A 10 19.150 1.496 -5.507 1.00 0.00 C ATOM 0 H ILE A 10 15.647 3.276 -4.571 1.00 0.00 H new ATOM 0 HA ILE A 10 15.133 1.132 -6.429 1.00 0.00 H new ATOM 0 HB ILE A 10 16.848 1.407 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.538 1.232 -6.902 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.456 2.726 -5.991 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.871 -0.734 -4.537 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.153 -0.914 -4.108 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.654 -0.963 -5.815 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.787 1.982 -6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.313 1.953 -4.531 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.396 0.435 -5.457 1.00 0.00 H new ATOM 141 N CYS A 11 13.683 -0.513 -5.199 1.00 0.00 N ATOM 142 CA CYS A 11 12.840 -1.511 -4.536 1.00 0.00 C ATOM 143 C CYS A 11 13.317 -2.950 -4.808 1.00 0.00 C ATOM 144 O CYS A 11 14.200 -3.186 -5.640 1.00 0.00 O ATOM 145 CB CYS A 11 11.374 -1.277 -4.927 1.00 0.00 C ATOM 146 SG CYS A 11 10.888 -1.868 -6.570 1.00 0.00 S ATOM 0 H CYS A 11 13.872 -0.733 -6.177 1.00 0.00 H new ATOM 0 HA CYS A 11 12.925 -1.388 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.739 -1.761 -4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.170 -0.208 -4.872 1.00 0.00 H new ATOM 151 N SER A 12 12.749 -3.908 -4.075 1.00 0.00 N ATOM 152 CA SER A 12 13.148 -5.323 -4.067 1.00 0.00 C ATOM 153 C SER A 12 11.949 -6.252 -3.909 1.00 0.00 C ATOM 154 O SER A 12 10.838 -5.812 -3.607 1.00 0.00 O ATOM 155 CB SER A 12 14.107 -5.564 -2.892 1.00 0.00 C ATOM 156 OG SER A 12 13.420 -5.429 -1.656 1.00 0.00 O ATOM 0 H SER A 12 11.969 -3.717 -3.446 1.00 0.00 H new ATOM 0 HA SER A 12 13.627 -5.540 -5.022 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.541 -6.561 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.932 -4.853 -2.936 1.00 0.00 H new ATOM 0 HG SER A 12 14.043 -5.587 -0.916 1.00 0.00 H new ATOM 162 N LEU A 13 12.194 -7.560 -4.021 1.00 0.00 N ATOM 163 CA LEU A 13 11.271 -8.651 -3.683 1.00 0.00 C ATOM 164 C LEU A 13 10.555 -8.400 -2.344 1.00 0.00 C ATOM 165 O LEU A 13 9.347 -8.606 -2.238 1.00 0.00 O ATOM 166 CB LEU A 13 12.140 -9.925 -3.609 1.00 0.00 C ATOM 167 CG LEU A 13 11.470 -11.187 -3.037 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.332 -11.679 -3.928 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.498 -12.311 -2.917 1.00 0.00 C ATOM 0 H LEU A 13 13.088 -7.907 -4.368 1.00 0.00 H new ATOM 0 HA LEU A 13 10.482 -8.739 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.494 -10.154 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 13 13.019 -9.703 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 13 11.066 -10.922 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.886 -12.571 -3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.575 -10.900 -4.015 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.722 -11.918 -4.917 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.018 -13.202 -2.512 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.908 -12.536 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.303 -11.998 -2.252 1.00 0.00 H new ATOM 181 N TYR A 14 11.290 -7.894 -1.348 1.00 0.00 N ATOM 182 CA TYR A 14 10.789 -7.691 0.018 1.00 0.00 C ATOM 183 C TYR A 14 9.833 -6.488 0.146 1.00 0.00 C ATOM 184 O TYR A 14 9.142 -6.353 1.157 1.00 0.00 O ATOM 185 CB TYR A 14 11.985 -7.602 0.979 1.00 0.00 C ATOM 186 CG TYR A 14 12.951 -8.768 0.849 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.586 -10.042 1.331 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.188 -8.601 0.192 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.449 -11.140 1.158 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.055 -9.699 0.017 1.00 0.00 C ATOM 191 CZ TYR A 14 14.687 -10.974 0.498 1.00 0.00 C ATOM 192 OH TYR A 14 15.526 -12.031 0.320 1.00 0.00 O ATOM 0 H TYR A 14 12.262 -7.610 -1.468 1.00 0.00 H new ATOM 0 HA TYR A 14 10.176 -8.550 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.522 -6.672 0.793 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.616 -7.558 2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.640 -10.176 1.835 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.472 -7.627 -0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.164 -12.113 1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.001 -9.564 -0.485 1.00 0.00 H new ATOM 0 HH TYR A 14 16.331 -11.734 -0.154 1.00 0.00 H new ATOM 202 N GLN A 15 9.759 -5.644 -0.888 1.00 0.00 N ATOM 203 CA GLN A 15 8.752 -4.586 -1.038 1.00 0.00 C ATOM 204 C GLN A 15 7.654 -5.003 -2.028 1.00 0.00 C ATOM 205 O GLN A 15 6.474 -4.803 -1.759 1.00 0.00 O ATOM 206 CB GLN A 15 9.414 -3.268 -1.477 1.00 0.00 C ATOM 207 CG GLN A 15 10.552 -2.796 -0.552 1.00 0.00 C ATOM 208 CD GLN A 15 10.146 -2.565 0.907 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.985 -2.413 1.268 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.101 -2.510 1.808 1.00 0.00 N ATOM 0 H GLN A 15 10.417 -5.678 -1.667 1.00 0.00 H new ATOM 0 HA GLN A 15 8.282 -4.427 -0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.808 -3.390 -2.486 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.652 -2.490 -1.524 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.352 -3.536 -0.578 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.963 -1.868 -0.950 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.074 -2.634 1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.869 -2.343 2.787 1.00 0.00 H new ATOM 219 N LEU A 16 8.024 -5.641 -3.142 1.00 0.00 N ATOM 220 CA LEU A 16 7.123 -6.067 -4.211 1.00 0.00 C ATOM 221 C LEU A 16 6.039 -7.059 -3.731 1.00 0.00 C ATOM 222 O LEU A 16 4.880 -6.922 -4.120 1.00 0.00 O ATOM 223 CB LEU A 16 7.990 -6.661 -5.340 1.00 0.00 C ATOM 224 CG LEU A 16 8.772 -5.610 -6.152 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.858 -6.281 -6.988 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.881 -4.851 -7.131 1.00 0.00 C ATOM 0 H LEU A 16 8.997 -5.883 -3.329 1.00 0.00 H new ATOM 0 HA LEU A 16 6.563 -5.205 -4.574 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.696 -7.369 -4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.349 -7.225 -6.018 1.00 0.00 H new ATOM 0 HG LEU A 16 9.192 -4.920 -5.420 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.400 -5.524 -7.555 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.550 -6.807 -6.331 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.400 -6.991 -7.676 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.480 -4.123 -7.678 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.432 -5.553 -7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.094 -4.334 -6.581 1.00 0.00 H new ATOM 238 N GLU A 17 6.356 -7.987 -2.818 1.00 0.00 N ATOM 239 CA GLU A 17 5.359 -8.894 -2.219 1.00 0.00 C ATOM 240 C GLU A 17 4.222 -8.193 -1.456 1.00 0.00 C ATOM 241 O GLU A 17 3.164 -8.792 -1.252 1.00 0.00 O ATOM 242 CB GLU A 17 6.059 -9.889 -1.273 1.00 0.00 C ATOM 243 CG GLU A 17 6.826 -10.946 -2.065 1.00 0.00 C ATOM 244 CD GLU A 17 7.311 -12.086 -1.148 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.281 -11.888 -0.377 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.718 -13.190 -1.189 1.00 0.00 O ATOM 0 H GLU A 17 7.305 -8.132 -2.473 1.00 0.00 H new ATOM 0 HA GLU A 17 4.891 -9.403 -3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.744 -9.352 -0.617 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.319 -10.372 -0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.186 -11.353 -2.848 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.681 -10.485 -2.559 1.00 0.00 H new ATOM 253 N ASN A 18 4.395 -6.926 -1.062 1.00 0.00 N ATOM 254 CA ASN A 18 3.391 -6.183 -0.296 1.00 0.00 C ATOM 255 C ASN A 18 2.204 -5.692 -1.150 1.00 0.00 C ATOM 256 O ASN A 18 1.240 -5.157 -0.594 1.00 0.00 O ATOM 257 CB ASN A 18 4.082 -5.026 0.451 1.00 0.00 C ATOM 258 CG ASN A 18 5.172 -5.474 1.418 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.152 -6.565 1.976 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.155 -4.639 1.673 1.00 0.00 N ATOM 0 H ASN A 18 5.237 -6.387 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 18 2.947 -6.869 0.426 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.517 -4.344 -0.280 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.330 -4.463 1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.890 -4.902 2.329 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.182 -3.728 1.215 1.00 0.00 H new ATOM 267 N TYR A 19 2.250 -5.876 -2.479 1.00 0.00 N ATOM 268 CA TYR A 19 1.226 -5.361 -3.412 1.00 0.00 C ATOM 269 C TYR A 19 0.427 -6.451 -4.145 1.00 0.00 C ATOM 270 O TYR A 19 -0.457 -6.126 -4.936 1.00 0.00 O ATOM 271 CB TYR A 19 1.859 -4.362 -4.394 1.00 0.00 C ATOM 272 CG TYR A 19 2.648 -3.268 -3.713 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.977 -2.218 -3.060 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.051 -3.344 -3.677 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.707 -1.263 -2.330 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.787 -2.381 -2.963 1.00 0.00 C ATOM 277 CZ TYR A 19 4.116 -1.350 -2.272 1.00 0.00 C ATOM 278 OH TYR A 19 4.825 -0.435 -1.559 1.00 0.00 O ATOM 0 H TYR A 19 3.001 -6.388 -2.942 1.00 0.00 H new ATOM 0 HA TYR A 19 0.486 -4.846 -2.800 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.515 -4.902 -5.077 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.072 -3.910 -4.998 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.901 -2.145 -3.119 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.563 -4.140 -4.197 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.192 -0.465 -1.815 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.866 -2.431 -2.944 1.00 0.00 H new ATOM 0 HH TYR A 19 5.740 -0.761 -1.427 1.00 0.00 H new ATOM 288 N CYS A 20 0.703 -7.733 -3.892 1.00 0.00 N ATOM 289 CA CYS A 20 -0.007 -8.848 -4.530 1.00 0.00 C ATOM 290 C CYS A 20 -1.413 -9.075 -3.938 1.00 0.00 C ATOM 291 O CYS A 20 -1.668 -8.729 -2.778 1.00 0.00 O ATOM 292 CB CYS A 20 0.834 -10.122 -4.443 1.00 0.00 C ATOM 293 SG CYS A 20 2.554 -9.947 -4.973 1.00 0.00 S ATOM 0 H CYS A 20 1.427 -8.029 -3.237 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.153 -8.584 -5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.822 -10.476 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.360 -10.893 -5.050 1.00 0.00 H new ATOM 383 N HIS B 5 15.963 0.904 -9.633 1.00 0.00 N ATOM 384 CA HIS B 5 14.671 1.540 -9.923 1.00 0.00 C ATOM 385 C HIS B 5 13.916 0.717 -10.981 1.00 0.00 C ATOM 386 O HIS B 5 14.513 0.202 -11.930 1.00 0.00 O ATOM 387 CB HIS B 5 14.851 2.981 -10.428 1.00 0.00 C ATOM 388 CG HIS B 5 15.281 3.987 -9.386 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.648 5.177 -9.104 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.409 3.942 -8.612 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.388 5.843 -8.202 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.469 5.120 -7.856 1.00 0.00 N ATOM 0 HA HIS B 5 14.098 1.575 -8.996 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.589 2.977 -11.230 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.909 3.315 -10.863 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.769 5.498 -9.510 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.129 3.137 -8.588 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.149 6.821 -7.810 1.00 0.00 H new ATOM 400 N LEU B 6 12.599 0.623 -10.828 1.00 0.00 N ATOM 401 CA LEU B 6 11.665 -0.061 -11.725 1.00 0.00 C ATOM 402 C LEU B 6 10.414 0.818 -11.883 1.00 0.00 C ATOM 403 O LEU B 6 9.680 1.022 -10.919 1.00 0.00 O ATOM 404 CB LEU B 6 11.298 -1.445 -11.139 1.00 0.00 C ATOM 405 CG LEU B 6 12.466 -2.431 -10.957 1.00 0.00 C ATOM 406 CD1 LEU B 6 12.001 -3.625 -10.123 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.012 -2.960 -12.282 1.00 0.00 C ATOM 0 H LEU B 6 12.125 1.045 -10.030 1.00 0.00 H new ATOM 0 HA LEU B 6 12.120 -0.220 -12.703 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.822 -1.293 -10.170 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.556 -1.908 -11.789 1.00 0.00 H new ATOM 0 HG LEU B 6 13.264 -1.880 -10.459 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.828 -4.323 -9.994 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.664 -3.277 -9.146 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.179 -4.127 -10.633 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.833 -3.650 -12.088 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.220 -3.481 -12.820 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.373 -2.127 -12.885 1.00 0.00 H new ATOM 419 N CYS B 7 10.156 1.340 -13.084 1.00 0.00 N ATOM 420 CA CYS B 7 9.011 2.216 -13.356 1.00 0.00 C ATOM 421 C CYS B 7 8.253 1.798 -14.629 1.00 0.00 C ATOM 422 O CYS B 7 8.838 1.230 -15.556 1.00 0.00 O ATOM 423 CB CYS B 7 9.486 3.673 -13.396 1.00 0.00 C ATOM 424 SG CYS B 7 8.155 4.874 -13.135 1.00 0.00 S ATOM 0 H CYS B 7 10.739 1.166 -13.902 1.00 0.00 H new ATOM 0 HA CYS B 7 8.287 2.117 -12.547 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.251 3.819 -12.633 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.956 3.867 -14.360 1.00 0.00 H new ATOM 429 N GLY B 8 6.941 2.052 -14.666 1.00 0.00 N ATOM 430 CA GLY B 8 6.082 1.699 -15.804 1.00 0.00 C ATOM 431 C GLY B 8 6.075 0.194 -16.079 1.00 0.00 C ATOM 432 O GLY B 8 5.779 -0.608 -15.192 1.00 0.00 O ATOM 0 H GLY B 8 6.441 2.511 -13.904 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.064 2.035 -15.606 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.425 2.227 -16.693 1.00 0.00 H new ATOM 436 N SER B 9 6.447 -0.203 -17.297 1.00 0.00 N ATOM 437 CA SER B 9 6.545 -1.606 -17.719 1.00 0.00 C ATOM 438 C SER B 9 7.504 -2.447 -16.866 1.00 0.00 C ATOM 439 O SER B 9 7.213 -3.611 -16.586 1.00 0.00 O ATOM 440 CB SER B 9 6.967 -1.678 -19.186 1.00 0.00 C ATOM 441 OG SER B 9 8.164 -0.945 -19.416 1.00 0.00 O ATOM 0 H SER B 9 6.695 0.455 -18.036 1.00 0.00 H new ATOM 0 HA SER B 9 5.552 -2.035 -17.580 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.115 -2.719 -19.473 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.170 -1.283 -19.816 1.00 0.00 H new ATOM 0 HG SER B 9 8.411 -1.010 -20.362 1.00 0.00 H new ATOM 447 N HIS B 10 8.603 -1.856 -16.381 1.00 0.00 N ATOM 448 CA HIS B 10 9.569 -2.539 -15.512 1.00 0.00 C ATOM 449 C HIS B 10 8.977 -2.844 -14.132 1.00 0.00 C ATOM 450 O HIS B 10 9.219 -3.914 -13.572 1.00 0.00 O ATOM 451 CB HIS B 10 10.829 -1.685 -15.350 1.00 0.00 C ATOM 452 CG HIS B 10 11.685 -1.591 -16.585 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.857 -2.280 -16.806 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.498 -0.756 -17.653 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.371 -1.868 -17.975 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.572 -0.942 -18.538 1.00 0.00 N ATOM 0 H HIS B 10 8.848 -0.886 -16.581 1.00 0.00 H new ATOM 0 HA HIS B 10 9.823 -3.486 -15.988 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.534 -0.679 -15.051 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.429 -2.096 -14.538 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.671 -0.075 -17.791 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.295 -2.228 -18.404 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.718 -0.470 -19.430 1.00 0.00 H new ATOM 464 N LEU B 11 8.169 -1.922 -13.600 1.00 0.00 N ATOM 465 CA LEU B 11 7.490 -2.083 -12.318 1.00 0.00 C ATOM 466 C LEU B 11 6.483 -3.230 -12.390 1.00 0.00 C ATOM 467 O LEU B 11 6.540 -4.140 -11.561 1.00 0.00 O ATOM 468 CB LEU B 11 6.829 -0.744 -11.938 1.00 0.00 C ATOM 469 CG LEU B 11 6.228 -0.690 -10.521 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.149 0.770 -10.057 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.806 -1.267 -10.445 1.00 0.00 C ATOM 0 H LEU B 11 7.968 -1.032 -14.056 1.00 0.00 H new ATOM 0 HA LEU B 11 8.205 -2.346 -11.538 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.571 0.049 -12.031 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.040 -0.529 -12.659 1.00 0.00 H new ATOM 0 HG LEU B 11 6.881 -1.292 -9.889 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.724 0.811 -9.054 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.149 1.203 -10.045 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.517 1.336 -10.742 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.440 -1.199 -9.420 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.148 -0.700 -11.104 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.820 -2.311 -10.757 1.00 0.00 H new ATOM 483 N VAL B 12 5.596 -3.225 -13.392 1.00 0.00 N ATOM 484 CA VAL B 12 4.501 -4.208 -13.464 1.00 0.00 C ATOM 485 C VAL B 12 4.996 -5.610 -13.812 1.00 0.00 C ATOM 486 O VAL B 12 4.498 -6.582 -13.253 1.00 0.00 O ATOM 487 CB VAL B 12 3.365 -3.778 -14.408 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.681 -2.509 -13.882 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.795 -3.547 -15.858 1.00 0.00 C ATOM 0 H VAL B 12 5.612 -2.556 -14.162 1.00 0.00 H new ATOM 0 HA VAL B 12 4.083 -4.244 -12.458 1.00 0.00 H new ATOM 0 HB VAL B 12 2.673 -4.620 -14.418 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.880 -2.219 -14.562 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.265 -2.703 -12.893 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.411 -1.702 -13.817 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.931 -3.247 -16.450 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.549 -2.761 -15.893 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.212 -4.468 -16.265 1.00 0.00 H new ATOM 499 N GLU B 13 6.020 -5.736 -14.662 1.00 0.00 N ATOM 500 CA GLU B 13 6.619 -7.033 -15.005 1.00 0.00 C ATOM 501 C GLU B 13 7.307 -7.673 -13.792 1.00 0.00 C ATOM 502 O GLU B 13 7.099 -8.854 -13.512 1.00 0.00 O ATOM 503 CB GLU B 13 7.606 -6.851 -16.172 1.00 0.00 C ATOM 504 CG GLU B 13 8.150 -8.186 -16.693 1.00 0.00 C ATOM 505 CD GLU B 13 9.039 -7.981 -17.932 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.262 -7.751 -17.776 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.525 -8.062 -19.074 1.00 0.00 O ATOM 0 H GLU B 13 6.458 -4.944 -15.132 1.00 0.00 H new ATOM 0 HA GLU B 13 5.825 -7.713 -15.314 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.109 -6.323 -16.985 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.437 -6.226 -15.847 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.724 -8.679 -15.908 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.320 -8.847 -16.943 1.00 0.00 H new ATOM 514 N ALA B 14 8.068 -6.885 -13.027 1.00 0.00 N ATOM 515 CA ALA B 14 8.755 -7.350 -11.822 1.00 0.00 C ATOM 516 C ALA B 14 7.781 -7.687 -10.682 1.00 0.00 C ATOM 517 O ALA B 14 7.926 -8.722 -10.033 1.00 0.00 O ATOM 518 CB ALA B 14 9.726 -6.263 -11.381 1.00 0.00 C ATOM 0 H ALA B 14 8.225 -5.898 -13.230 1.00 0.00 H new ATOM 0 HA ALA B 14 9.284 -8.273 -12.058 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.251 -6.587 -10.483 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.448 -6.076 -12.176 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.175 -5.347 -11.169 1.00 0.00 H new ATOM 524 N LEU B 15 6.763 -6.851 -10.464 1.00 0.00 N ATOM 525 CA LEU B 15 5.726 -7.086 -9.466 1.00 0.00 C ATOM 526 C LEU B 15 4.905 -8.341 -9.821 1.00 0.00 C ATOM 527 O LEU B 15 4.725 -9.201 -8.966 1.00 0.00 O ATOM 528 CB LEU B 15 4.921 -5.777 -9.322 1.00 0.00 C ATOM 529 CG LEU B 15 3.678 -5.856 -8.442 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.976 -6.385 -7.043 1.00 0.00 C ATOM 531 CD2 LEU B 15 3.083 -4.456 -8.296 1.00 0.00 C ATOM 0 H LEU B 15 6.637 -5.982 -10.984 1.00 0.00 H new ATOM 0 HA LEU B 15 6.136 -7.319 -8.484 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.581 -5.009 -8.918 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.619 -5.447 -10.316 1.00 0.00 H new ATOM 0 HG LEU B 15 2.988 -6.546 -8.926 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.054 -6.419 -6.463 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.396 -7.388 -7.115 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.691 -5.727 -6.550 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.193 -4.502 -7.668 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.817 -3.795 -7.836 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.813 -4.071 -9.279 1.00 0.00 H new ATOM 543 N TYR B 16 4.525 -8.541 -11.088 1.00 0.00 N ATOM 544 CA TYR B 16 3.835 -9.759 -11.537 1.00 0.00 C ATOM 545 C TYR B 16 4.708 -11.022 -11.434 1.00 0.00 C ATOM 546 O TYR B 16 4.212 -12.076 -11.034 1.00 0.00 O ATOM 547 CB TYR B 16 3.343 -9.541 -12.971 1.00 0.00 C ATOM 548 CG TYR B 16 2.343 -10.580 -13.443 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.976 -10.416 -13.141 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.771 -11.700 -14.185 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.030 -11.349 -13.609 1.00 0.00 C ATOM 552 CE2 TYR B 16 1.827 -12.638 -14.651 1.00 0.00 C ATOM 553 CZ TYR B 16 0.454 -12.453 -14.383 1.00 0.00 C ATOM 554 OH TYR B 16 -0.457 -13.343 -14.862 1.00 0.00 O ATOM 0 H TYR B 16 4.687 -7.863 -11.833 1.00 0.00 H new ATOM 0 HA TYR B 16 2.990 -9.936 -10.871 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.887 -8.554 -13.042 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.201 -9.545 -13.643 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.653 -9.572 -12.549 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.821 -11.839 -14.396 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.017 -11.221 -13.377 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.155 -13.499 -15.214 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.040 -13.898 -15.554 1.00 0.00 H new ATOM 564 N LEU B 17 6.013 -10.917 -11.711 1.00 0.00 N ATOM 565 CA LEU B 17 6.982 -12.003 -11.510 1.00 0.00 C ATOM 566 C LEU B 17 7.127 -12.377 -10.020 1.00 0.00 C ATOM 567 O LEU B 17 7.254 -13.557 -9.693 1.00 0.00 O ATOM 568 CB LEU B 17 8.325 -11.574 -12.128 1.00 0.00 C ATOM 569 CG LEU B 17 9.461 -12.606 -12.014 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.139 -13.904 -12.753 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.742 -12.019 -12.612 1.00 0.00 C ATOM 0 H LEU B 17 6.432 -10.066 -12.086 1.00 0.00 H new ATOM 0 HA LEU B 17 6.625 -12.905 -12.007 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.165 -11.349 -13.182 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.647 -10.649 -11.650 1.00 0.00 H new ATOM 0 HG LEU B 17 9.586 -12.834 -10.956 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.970 -14.601 -12.644 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.236 -14.347 -12.333 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.981 -13.691 -13.810 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.548 -12.748 -12.532 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.575 -11.775 -13.661 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.016 -11.115 -12.069 1.00 0.00 H new ATOM 583 N VAL B 18 7.056 -11.394 -9.114 1.00 0.00 N ATOM 584 CA VAL B 18 7.110 -11.605 -7.658 1.00 0.00 C ATOM 585 C VAL B 18 5.790 -12.169 -7.116 1.00 0.00 C ATOM 586 O VAL B 18 5.807 -13.062 -6.266 1.00 0.00 O ATOM 587 CB VAL B 18 7.534 -10.299 -6.948 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.226 -10.322 -5.447 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.041 -10.078 -7.134 1.00 0.00 C ATOM 0 H VAL B 18 6.958 -10.413 -9.374 1.00 0.00 H new ATOM 0 HA VAL B 18 7.867 -12.359 -7.444 1.00 0.00 H new ATOM 0 HB VAL B 18 6.961 -9.489 -7.399 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.543 -9.382 -4.996 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.154 -10.453 -5.297 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.761 -11.148 -4.978 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.338 -9.157 -6.633 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.588 -10.917 -6.704 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.269 -10.002 -8.197 1.00 0.00 H new ATOM 599 N CYS B 19 4.646 -11.719 -7.641 1.00 0.00 N ATOM 600 CA CYS B 19 3.328 -12.246 -7.282 1.00 0.00 C ATOM 601 C CYS B 19 3.071 -13.643 -7.877 1.00 0.00 C ATOM 602 O CYS B 19 2.244 -14.393 -7.360 1.00 0.00 O ATOM 603 CB CYS B 19 2.255 -11.235 -7.718 1.00 0.00 C ATOM 604 SG CYS B 19 2.382 -9.589 -6.962 1.00 0.00 S ATOM 0 H CYS B 19 4.610 -10.971 -8.334 1.00 0.00 H new ATOM 0 HA CYS B 19 3.286 -12.376 -6.201 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.304 -11.123 -8.801 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.274 -11.649 -7.484 1.00 0.00 H new ATOM 609 N GLY B 20 3.786 -14.002 -8.947 1.00 0.00 N ATOM 610 CA GLY B 20 3.784 -15.329 -9.560 1.00 0.00 C ATOM 611 C GLY B 20 2.415 -15.743 -10.102 1.00 0.00 C ATOM 612 O GLY B 20 1.802 -16.692 -9.614 1.00 0.00 O ATOM 0 H GLY B 20 4.406 -13.349 -9.427 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.510 -15.347 -10.373 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.112 -16.062 -8.823 1.00 0.00 H new ATOM 616 N GLU B 21 1.939 -15.007 -11.106 1.00 0.00 N ATOM 617 CA GLU B 21 0.646 -15.207 -11.790 1.00 0.00 C ATOM 618 C GLU B 21 -0.612 -14.917 -10.932 1.00 0.00 C ATOM 619 O GLU B 21 -1.737 -15.038 -11.425 1.00 0.00 O ATOM 620 CB GLU B 21 0.620 -16.591 -12.478 1.00 0.00 C ATOM 621 CG GLU B 21 -0.207 -16.649 -13.771 1.00 0.00 C ATOM 622 CD GLU B 21 -0.195 -18.073 -14.362 1.00 0.00 C ATOM 623 OE1 GLU B 21 0.717 -18.398 -15.161 1.00 0.00 O ATOM 624 OE2 GLU B 21 -1.100 -18.881 -14.037 1.00 0.00 O ATOM 0 H GLU B 21 2.461 -14.218 -11.487 1.00 0.00 H new ATOM 0 HA GLU B 21 0.582 -14.437 -12.559 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.644 -16.889 -12.704 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.223 -17.324 -11.775 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -1.233 -16.343 -13.566 1.00 0.00 H new ATOM 0 HG3 GLU B 21 0.196 -15.945 -14.498 1.00 0.00 H new ATOM 631 N ARG B 22 -0.461 -14.466 -9.674 1.00 0.00 N ATOM 632 CA ARG B 22 -1.581 -14.037 -8.812 1.00 0.00 C ATOM 633 C ARG B 22 -2.201 -12.713 -9.256 1.00 0.00 C ATOM 634 O ARG B 22 -3.423 -12.564 -9.229 1.00 0.00 O ATOM 635 CB ARG B 22 -1.089 -13.896 -7.360 1.00 0.00 C ATOM 636 CG ARG B 22 -0.841 -15.228 -6.634 1.00 0.00 C ATOM 637 CD ARG B 22 -2.129 -15.983 -6.276 1.00 0.00 C ATOM 638 NE ARG B 22 -2.987 -15.197 -5.367 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.944 -15.643 -4.574 1.00 0.00 C ATOM 640 NH1 ARG B 22 -4.288 -16.898 -4.534 1.00 0.00 N ATOM 641 NH2 ARG B 22 -4.578 -14.812 -3.805 1.00 0.00 N ATOM 0 H ARG B 22 0.450 -14.388 -9.221 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.352 -14.803 -8.891 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.164 -13.319 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.824 -13.322 -6.796 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.220 -15.865 -7.264 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.277 -15.035 -5.721 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.680 -16.215 -7.187 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.875 -16.933 -5.806 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.821 -14.191 -5.350 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -3.813 -17.576 -5.129 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -5.033 -17.203 -3.907 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.336 -13.821 -3.816 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.318 -15.150 -3.190 1.00 0.00 H new ATOM 655 N GLY B 23 -1.365 -11.759 -9.666 1.00 0.00 N ATOM 656 CA GLY B 23 -1.753 -10.367 -9.904 1.00 0.00 C ATOM 657 C GLY B 23 -1.579 -9.475 -8.663 1.00 0.00 C ATOM 658 O GLY B 23 -1.261 -9.944 -7.566 1.00 0.00 O ATOM 0 H GLY B 23 -0.377 -11.936 -9.846 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.155 -9.964 -10.721 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.794 -10.335 -10.225 1.00 0.00 H new ATOM 662 N PHE B 24 -1.745 -8.169 -8.872 1.00 0.00 N ATOM 663 CA PHE B 24 -1.427 -7.111 -7.905 1.00 0.00 C ATOM 664 C PHE B 24 -2.461 -5.970 -7.865 1.00 0.00 C ATOM 665 O PHE B 24 -2.987 -5.635 -6.804 1.00 0.00 O ATOM 666 CB PHE B 24 0.001 -6.600 -8.200 1.00 0.00 C ATOM 667 CG PHE B 24 0.244 -6.090 -9.619 1.00 0.00 C ATOM 668 CD1 PHE B 24 0.503 -6.994 -10.668 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.218 -4.710 -9.893 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.661 -6.522 -11.985 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.371 -4.237 -11.207 1.00 0.00 C ATOM 672 CZ PHE B 24 0.575 -5.147 -12.256 1.00 0.00 C ATOM 0 H PHE B 24 -2.117 -7.803 -9.748 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.471 -7.538 -6.903 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.231 -5.796 -7.501 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.705 -7.408 -7.999 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.581 -8.051 -10.462 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.079 -4.007 -9.085 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.849 -7.219 -12.788 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.332 -3.177 -11.409 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.666 -4.790 -13.271 1.00 0.00 H new