USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 Set 1.1: A 5 GLN : amide:sc= 0.281 K(o=0.55,f=0) USER MOD Set 1.2: A 19 TYR OH : rot -130:sc= 0.27 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.152 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0473 K(o=-0.047,f=-3.8) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0.96 K(o=0.96,f=-0.25) USER MOD Single : B 5 HIS : no HE2:sc= 0.407 K(o=0.41,f=-1.7) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0309 X(o=-0.031,f=-0.031) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 10.760 -6.033 3.152 1.00 0.00 N ATOM 11 CA ILE A 2 10.908 -7.267 2.353 1.00 0.00 C ATOM 12 C ILE A 2 11.534 -7.063 0.966 1.00 0.00 C ATOM 13 O ILE A 2 12.512 -7.731 0.631 1.00 0.00 O ATOM 14 CB ILE A 2 9.553 -8.024 2.277 1.00 0.00 C ATOM 15 CG1 ILE A 2 9.635 -9.234 1.319 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.346 -7.130 1.909 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.423 -10.165 1.400 1.00 0.00 C ATOM 0 HA ILE A 2 11.633 -7.885 2.882 1.00 0.00 H new ATOM 0 HB ILE A 2 9.372 -8.378 3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.735 -8.871 0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.536 -9.804 1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.441 -7.736 1.877 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.232 -6.346 2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.513 -6.677 0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.551 -10.991 0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.333 -10.558 2.413 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.520 -9.610 1.145 1.00 0.00 H new ATOM 29 N VAL A 3 10.999 -6.144 0.158 1.00 0.00 N ATOM 30 CA VAL A 3 11.474 -5.924 -1.226 1.00 0.00 C ATOM 31 C VAL A 3 12.830 -5.217 -1.287 1.00 0.00 C ATOM 32 O VAL A 3 13.626 -5.452 -2.197 1.00 0.00 O ATOM 33 CB VAL A 3 10.439 -5.187 -2.100 1.00 0.00 C ATOM 34 CG1 VAL A 3 9.200 -6.061 -2.328 1.00 0.00 C ATOM 35 CG2 VAL A 3 9.990 -3.833 -1.531 1.00 0.00 C ATOM 0 H VAL A 3 10.231 -5.532 0.434 1.00 0.00 H new ATOM 0 HA VAL A 3 11.608 -6.923 -1.641 1.00 0.00 H new ATOM 0 HB VAL A 3 10.951 -4.988 -3.041 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.483 -5.521 -2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.492 -6.983 -2.831 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.742 -6.301 -1.368 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.263 -3.379 -2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 3 9.535 -3.983 -0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.854 -3.175 -1.433 1.00 0.00 H new ATOM 45 N GLU A 4 13.142 -4.387 -0.293 1.00 0.00 N ATOM 46 CA GLU A 4 14.421 -3.670 -0.191 1.00 0.00 C ATOM 47 C GLU A 4 15.573 -4.593 0.235 1.00 0.00 C ATOM 48 O GLU A 4 16.723 -4.362 -0.148 1.00 0.00 O ATOM 49 CB GLU A 4 14.285 -2.522 0.823 1.00 0.00 C ATOM 50 CG GLU A 4 13.222 -1.478 0.458 1.00 0.00 C ATOM 51 CD GLU A 4 13.043 -0.470 1.607 1.00 0.00 C ATOM 52 OE1 GLU A 4 12.583 -0.890 2.697 1.00 0.00 O ATOM 53 OE2 GLU A 4 13.352 0.735 1.434 1.00 0.00 O ATOM 0 H GLU A 4 12.506 -4.188 0.479 1.00 0.00 H new ATOM 0 HA GLU A 4 14.659 -3.280 -1.180 1.00 0.00 H new ATOM 0 HB2 GLU A 4 14.044 -2.942 1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 4 15.249 -2.023 0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.515 -0.954 -0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.274 -1.973 0.249 1.00 0.00 H new ATOM 60 N GLN A 5 15.252 -5.660 0.978 1.00 0.00 N ATOM 61 CA GLN A 5 16.200 -6.621 1.554 1.00 0.00 C ATOM 62 C GLN A 5 17.179 -7.202 0.521 1.00 0.00 C ATOM 63 O GLN A 5 18.320 -7.493 0.874 1.00 0.00 O ATOM 64 CB GLN A 5 15.404 -7.765 2.212 1.00 0.00 C ATOM 65 CG GLN A 5 16.234 -8.582 3.218 1.00 0.00 C ATOM 66 CD GLN A 5 16.340 -7.888 4.571 1.00 0.00 C ATOM 67 OE1 GLN A 5 17.300 -7.192 4.876 1.00 0.00 O ATOM 68 NE2 GLN A 5 15.349 -8.026 5.428 1.00 0.00 N ATOM 0 H GLN A 5 14.283 -5.886 1.203 1.00 0.00 H new ATOM 0 HA GLN A 5 16.804 -6.086 2.287 1.00 0.00 H new ATOM 0 HB2 GLN A 5 14.535 -7.348 2.722 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.028 -8.431 1.435 1.00 0.00 H new ATOM 0 HG2 GLN A 5 15.780 -9.564 3.349 1.00 0.00 H new ATOM 0 HG3 GLN A 5 17.234 -8.745 2.815 1.00 0.00 H new ATOM 0 HE21 GLN A 5 14.543 -8.603 5.187 1.00 0.00 H new ATOM 0 HE22 GLN A 5 15.388 -7.556 6.332 1.00 0.00 H new ATOM 77 N CYS A 6 16.746 -7.357 -0.737 1.00 0.00 N ATOM 78 CA CYS A 6 17.594 -7.815 -1.840 1.00 0.00 C ATOM 79 C CYS A 6 17.729 -6.814 -3.005 1.00 0.00 C ATOM 80 O CYS A 6 18.663 -6.945 -3.798 1.00 0.00 O ATOM 81 CB CYS A 6 17.097 -9.187 -2.311 1.00 0.00 C ATOM 82 SG CYS A 6 18.406 -10.437 -2.384 1.00 0.00 S ATOM 0 H CYS A 6 15.785 -7.165 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 6 18.610 -7.899 -1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.312 -9.532 -1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.648 -9.083 -3.299 1.00 0.00 H new ATOM 87 N CYS A 7 16.842 -5.815 -3.125 1.00 0.00 N ATOM 88 CA CYS A 7 16.857 -4.861 -4.250 1.00 0.00 C ATOM 89 C CYS A 7 17.769 -3.637 -4.003 1.00 0.00 C ATOM 90 O CYS A 7 18.191 -2.974 -4.953 1.00 0.00 O ATOM 91 CB CYS A 7 15.412 -4.480 -4.595 1.00 0.00 C ATOM 92 SG CYS A 7 15.204 -3.587 -6.160 1.00 0.00 S ATOM 0 H CYS A 7 16.097 -5.644 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 7 17.307 -5.349 -5.115 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.812 -5.389 -4.631 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.012 -3.866 -3.788 1.00 0.00 H new ATOM 97 N THR A 8 18.121 -3.355 -2.741 1.00 0.00 N ATOM 98 CA THR A 8 19.149 -2.362 -2.361 1.00 0.00 C ATOM 99 C THR A 8 20.127 -2.933 -1.322 1.00 0.00 C ATOM 100 O THR A 8 21.343 -2.773 -1.460 1.00 0.00 O ATOM 101 CB THR A 8 18.519 -1.025 -1.927 1.00 0.00 C ATOM 102 OG1 THR A 8 19.525 -0.094 -1.586 1.00 0.00 O ATOM 103 CG2 THR A 8 17.556 -1.128 -0.742 1.00 0.00 C ATOM 0 H THR A 8 17.695 -3.816 -1.937 1.00 0.00 H new ATOM 0 HA THR A 8 19.741 -2.140 -3.249 1.00 0.00 H new ATOM 0 HB THR A 8 17.940 -0.700 -2.791 1.00 0.00 H new ATOM 0 HG1 THR A 8 19.110 0.751 -1.314 1.00 0.00 H new ATOM 0 HG21 THR A 8 17.161 -0.140 -0.507 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.733 -1.795 -0.999 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.086 -1.522 0.125 1.00 0.00 H new ATOM 111 N SER A 9 19.621 -3.680 -0.337 1.00 0.00 N ATOM 112 CA SER A 9 20.427 -4.508 0.572 1.00 0.00 C ATOM 113 C SER A 9 20.730 -5.874 -0.079 1.00 0.00 C ATOM 114 O SER A 9 20.255 -6.153 -1.185 1.00 0.00 O ATOM 115 CB SER A 9 19.693 -4.672 1.912 1.00 0.00 C ATOM 116 OG SER A 9 19.572 -3.416 2.565 1.00 0.00 O ATOM 0 H SER A 9 18.621 -3.729 -0.143 1.00 0.00 H new ATOM 0 HA SER A 9 21.380 -4.015 0.765 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.704 -5.098 1.743 1.00 0.00 H new ATOM 0 HB3 SER A 9 20.236 -5.370 2.549 1.00 0.00 H new ATOM 0 HG SER A 9 19.101 -3.534 3.416 1.00 0.00 H new ATOM 122 N ILE A 10 21.517 -6.724 0.586 1.00 0.00 N ATOM 123 CA ILE A 10 21.746 -8.129 0.197 1.00 0.00 C ATOM 124 C ILE A 10 20.936 -9.096 1.083 1.00 0.00 C ATOM 125 O ILE A 10 20.846 -8.880 2.295 1.00 0.00 O ATOM 126 CB ILE A 10 23.255 -8.474 0.178 1.00 0.00 C ATOM 127 CG1 ILE A 10 23.961 -8.190 1.528 1.00 0.00 C ATOM 128 CG2 ILE A 10 23.948 -7.726 -0.975 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.382 -8.754 1.638 1.00 0.00 C ATOM 0 H ILE A 10 22.026 -6.455 1.428 1.00 0.00 H new ATOM 0 HA ILE A 10 21.383 -8.255 -0.823 1.00 0.00 H new ATOM 0 HB ILE A 10 23.338 -9.549 0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 10 24.000 -7.112 1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.356 -8.606 2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.010 -7.973 -0.983 1.00 0.00 H new ATOM 0 HG22 ILE A 10 23.499 -8.023 -1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 10 23.827 -6.652 -0.837 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.797 -8.507 2.615 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.354 -9.837 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 10 26.007 -8.320 0.858 1.00 0.00 H new ATOM 141 N CYS A 11 20.349 -10.152 0.501 1.00 0.00 N ATOM 142 CA CYS A 11 19.409 -11.043 1.209 1.00 0.00 C ATOM 143 C CYS A 11 19.888 -12.491 1.402 1.00 0.00 C ATOM 144 O CYS A 11 20.629 -13.043 0.582 1.00 0.00 O ATOM 145 CB CYS A 11 18.009 -11.005 0.578 1.00 0.00 C ATOM 146 SG CYS A 11 17.786 -11.822 -1.028 1.00 0.00 S ATOM 0 H CYS A 11 20.510 -10.415 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 11 19.360 -10.630 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 11 17.311 -11.455 1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 11 17.720 -9.960 0.466 1.00 0.00 H new ATOM 151 N SER A 12 19.404 -13.137 2.466 1.00 0.00 N ATOM 152 CA SER A 12 19.656 -14.545 2.792 1.00 0.00 C ATOM 153 C SER A 12 18.413 -15.434 2.638 1.00 0.00 C ATOM 154 O SER A 12 17.274 -14.960 2.659 1.00 0.00 O ATOM 155 CB SER A 12 20.203 -14.654 4.219 1.00 0.00 C ATOM 156 OG SER A 12 19.191 -14.368 5.170 1.00 0.00 O ATOM 0 H SER A 12 18.803 -12.677 3.150 1.00 0.00 H new ATOM 0 HA SER A 12 20.391 -14.910 2.075 1.00 0.00 H new ATOM 0 HB2 SER A 12 20.594 -15.658 4.388 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.035 -13.962 4.348 1.00 0.00 H new ATOM 0 HG SER A 12 19.561 -14.445 6.074 1.00 0.00 H new ATOM 162 N LEU A 13 18.627 -16.753 2.558 1.00 0.00 N ATOM 163 CA LEU A 13 17.553 -17.755 2.621 1.00 0.00 C ATOM 164 C LEU A 13 16.796 -17.662 3.957 1.00 0.00 C ATOM 165 O LEU A 13 15.578 -17.812 3.994 1.00 0.00 O ATOM 166 CB LEU A 13 18.143 -19.167 2.464 1.00 0.00 C ATOM 167 CG LEU A 13 18.511 -19.572 1.024 1.00 0.00 C ATOM 168 CD1 LEU A 13 19.664 -18.767 0.421 1.00 0.00 C ATOM 169 CD2 LEU A 13 18.927 -21.045 1.009 1.00 0.00 C ATOM 0 H LEU A 13 19.556 -17.159 2.447 1.00 0.00 H new ATOM 0 HA LEU A 13 16.854 -17.557 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 13 19.037 -19.240 3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 13 17.425 -19.888 2.854 1.00 0.00 H new ATOM 0 HG LEU A 13 17.622 -19.376 0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.859 -19.115 -0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 13 19.397 -17.711 0.397 1.00 0.00 H new ATOM 0 HD13 LEU A 13 20.559 -18.901 1.029 1.00 0.00 H new ATOM 0 HD21 LEU A 13 19.189 -21.339 -0.007 1.00 0.00 H new ATOM 0 HD22 LEU A 13 19.789 -21.186 1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 13 18.100 -21.660 1.363 1.00 0.00 H new ATOM 181 N TYR A 14 17.498 -17.337 5.044 1.00 0.00 N ATOM 182 CA TYR A 14 16.920 -17.208 6.385 1.00 0.00 C ATOM 183 C TYR A 14 15.929 -16.033 6.487 1.00 0.00 C ATOM 184 O TYR A 14 14.904 -16.136 7.166 1.00 0.00 O ATOM 185 CB TYR A 14 18.056 -17.072 7.417 1.00 0.00 C ATOM 186 CG TYR A 14 19.211 -18.044 7.215 1.00 0.00 C ATOM 187 CD1 TYR A 14 18.998 -19.429 7.346 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.483 -17.561 6.843 1.00 0.00 C ATOM 189 CE1 TYR A 14 20.051 -20.333 7.108 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.539 -18.461 6.601 1.00 0.00 C ATOM 191 CZ TYR A 14 21.324 -19.851 6.731 1.00 0.00 C ATOM 192 OH TYR A 14 22.347 -20.720 6.504 1.00 0.00 O ATOM 0 H TYR A 14 18.501 -17.153 5.018 1.00 0.00 H new ATOM 0 HA TYR A 14 16.344 -18.109 6.596 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.444 -16.054 7.380 1.00 0.00 H new ATOM 0 HB3 TYR A 14 17.643 -17.220 8.415 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.024 -19.800 7.630 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.648 -16.498 6.743 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.885 -21.395 7.214 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.512 -18.089 6.316 1.00 0.00 H new ATOM 0 HH TYR A 14 23.151 -20.220 6.253 1.00 0.00 H new ATOM 202 N GLN A 15 16.180 -14.940 5.756 1.00 0.00 N ATOM 203 CA GLN A 15 15.242 -13.826 5.592 1.00 0.00 C ATOM 204 C GLN A 15 14.077 -14.195 4.663 1.00 0.00 C ATOM 205 O GLN A 15 12.934 -13.840 4.943 1.00 0.00 O ATOM 206 CB GLN A 15 16.000 -12.612 5.044 1.00 0.00 C ATOM 207 CG GLN A 15 16.946 -11.999 6.093 1.00 0.00 C ATOM 208 CD GLN A 15 17.963 -11.033 5.489 1.00 0.00 C ATOM 209 OE1 GLN A 15 18.175 -10.965 4.287 1.00 0.00 O ATOM 210 NE2 GLN A 15 18.641 -10.247 6.295 1.00 0.00 N ATOM 0 H GLN A 15 17.057 -14.804 5.253 1.00 0.00 H new ATOM 0 HA GLN A 15 14.812 -13.588 6.565 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.575 -12.910 4.167 1.00 0.00 H new ATOM 0 HB3 GLN A 15 15.286 -11.857 4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 15 16.355 -11.473 6.843 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.476 -12.800 6.608 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.480 -10.287 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 15 19.328 -9.597 5.914 1.00 0.00 H new ATOM 219 N LEU A 16 14.323 -14.958 3.592 1.00 0.00 N ATOM 220 CA LEU A 16 13.262 -15.436 2.694 1.00 0.00 C ATOM 221 C LEU A 16 12.304 -16.426 3.389 1.00 0.00 C ATOM 222 O LEU A 16 11.102 -16.399 3.119 1.00 0.00 O ATOM 223 CB LEU A 16 13.901 -16.017 1.419 1.00 0.00 C ATOM 224 CG LEU A 16 14.579 -14.971 0.510 1.00 0.00 C ATOM 225 CD1 LEU A 16 15.393 -15.674 -0.576 1.00 0.00 C ATOM 226 CD2 LEU A 16 13.574 -14.059 -0.187 1.00 0.00 C ATOM 0 H LEU A 16 15.259 -15.261 3.323 1.00 0.00 H new ATOM 0 HA LEU A 16 12.634 -14.592 2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.641 -16.764 1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 16 13.132 -16.534 0.845 1.00 0.00 H new ATOM 0 HG LEU A 16 15.213 -14.366 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.869 -14.929 -1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.158 -16.296 -0.112 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.733 -16.299 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.106 -13.343 -0.813 1.00 0.00 H new ATOM 0 HD22 LEU A 16 12.908 -14.659 -0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 16 12.989 -13.523 0.561 1.00 0.00 H new ATOM 238 N GLU A 17 12.791 -17.234 4.337 1.00 0.00 N ATOM 239 CA GLU A 17 11.949 -18.068 5.211 1.00 0.00 C ATOM 240 C GLU A 17 11.065 -17.237 6.161 1.00 0.00 C ATOM 241 O GLU A 17 9.954 -17.660 6.478 1.00 0.00 O ATOM 242 CB GLU A 17 12.808 -19.029 6.051 1.00 0.00 C ATOM 243 CG GLU A 17 13.383 -20.202 5.246 1.00 0.00 C ATOM 244 CD GLU A 17 14.094 -21.204 6.174 1.00 0.00 C ATOM 245 OE1 GLU A 17 15.269 -20.975 6.547 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.474 -22.234 6.539 1.00 0.00 O ATOM 0 H GLU A 17 13.789 -17.330 4.523 1.00 0.00 H new ATOM 0 HA GLU A 17 11.297 -18.632 4.544 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.629 -18.471 6.500 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.204 -19.422 6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.582 -20.705 4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.085 -19.828 4.501 1.00 0.00 H new ATOM 253 N ASN A 18 11.501 -16.045 6.586 1.00 0.00 N ATOM 254 CA ASN A 18 10.715 -15.161 7.462 1.00 0.00 C ATOM 255 C ASN A 18 9.442 -14.624 6.770 1.00 0.00 C ATOM 256 O ASN A 18 8.446 -14.348 7.440 1.00 0.00 O ATOM 257 CB ASN A 18 11.628 -14.030 7.962 1.00 0.00 C ATOM 258 CG ASN A 18 10.930 -13.080 8.921 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.640 -13.409 10.063 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.663 -11.868 8.495 1.00 0.00 N ATOM 0 H ASN A 18 12.412 -15.663 6.332 1.00 0.00 H new ATOM 0 HA ASN A 18 10.353 -15.735 8.315 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.496 -14.464 8.458 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.999 -13.466 7.106 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.212 -11.197 9.117 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.906 -11.597 7.542 1.00 0.00 H new ATOM 267 N TYR A 19 9.456 -14.519 5.437 1.00 0.00 N ATOM 268 CA TYR A 19 8.302 -14.110 4.626 1.00 0.00 C ATOM 269 C TYR A 19 7.399 -15.285 4.188 1.00 0.00 C ATOM 270 O TYR A 19 6.327 -15.066 3.619 1.00 0.00 O ATOM 271 CB TYR A 19 8.797 -13.340 3.391 1.00 0.00 C ATOM 272 CG TYR A 19 9.935 -12.350 3.594 1.00 0.00 C ATOM 273 CD1 TYR A 19 9.898 -11.388 4.626 1.00 0.00 C ATOM 274 CD2 TYR A 19 11.031 -12.380 2.710 1.00 0.00 C ATOM 275 CE1 TYR A 19 10.969 -10.487 4.791 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.103 -11.483 2.871 1.00 0.00 C ATOM 277 CZ TYR A 19 12.079 -10.544 3.922 1.00 0.00 C ATOM 278 OH TYR A 19 13.108 -9.668 4.069 1.00 0.00 O ATOM 0 H TYR A 19 10.286 -14.720 4.879 1.00 0.00 H new ATOM 0 HA TYR A 19 7.683 -13.474 5.258 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.113 -14.068 2.644 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.950 -12.798 2.970 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.048 -11.342 5.290 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.049 -13.097 1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 19 10.940 -9.753 5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.942 -11.514 2.191 1.00 0.00 H new ATOM 0 HH TYR A 19 13.314 -9.257 3.204 1.00 0.00 H new ATOM 288 N CYS A 20 7.814 -16.539 4.420 1.00 0.00 N ATOM 289 CA CYS A 20 7.046 -17.733 4.043 1.00 0.00 C ATOM 290 C CYS A 20 5.730 -17.858 4.837 1.00 0.00 C ATOM 291 O CYS A 20 5.622 -17.422 5.985 1.00 0.00 O ATOM 292 CB CYS A 20 7.937 -18.975 4.195 1.00 0.00 C ATOM 293 SG CYS A 20 7.222 -20.586 3.760 1.00 0.00 S ATOM 0 H CYS A 20 8.700 -16.754 4.878 1.00 0.00 H new ATOM 0 HA CYS A 20 6.747 -17.641 2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.826 -18.827 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.269 -19.025 5.232 1.00 0.00 H new ATOM 373 N GLN B 4 24.206 -11.440 -2.403 1.00 0.00 N ATOM 374 CA GLN B 4 23.366 -11.489 -3.608 1.00 0.00 C ATOM 375 C GLN B 4 22.294 -10.385 -3.630 1.00 0.00 C ATOM 376 O GLN B 4 21.784 -9.986 -2.579 1.00 0.00 O ATOM 377 CB GLN B 4 22.726 -12.887 -3.719 1.00 0.00 C ATOM 378 CG GLN B 4 21.777 -13.221 -2.552 1.00 0.00 C ATOM 379 CD GLN B 4 21.275 -14.663 -2.531 1.00 0.00 C ATOM 380 OE1 GLN B 4 21.359 -15.420 -3.490 1.00 0.00 O ATOM 381 NE2 GLN B 4 20.716 -15.089 -1.417 1.00 0.00 N ATOM 0 HA GLN B 4 24.003 -11.305 -4.473 1.00 0.00 H new ATOM 0 HB2 GLN B 4 22.174 -12.952 -4.656 1.00 0.00 H new ATOM 0 HB3 GLN B 4 23.515 -13.637 -3.761 1.00 0.00 H new ATOM 0 HG2 GLN B 4 22.291 -13.016 -1.613 1.00 0.00 H new ATOM 0 HG3 GLN B 4 20.918 -12.552 -2.597 1.00 0.00 H new ATOM 0 HE21 GLN B 4 20.642 -14.466 -0.613 1.00 0.00 H new ATOM 0 HE22 GLN B 4 20.358 -16.042 -1.358 1.00 0.00 H new ATOM 390 N HIS B 5 21.909 -9.948 -4.835 1.00 0.00 N ATOM 391 CA HIS B 5 20.766 -9.065 -5.081 1.00 0.00 C ATOM 392 C HIS B 5 19.709 -9.716 -5.974 1.00 0.00 C ATOM 393 O HIS B 5 20.008 -10.557 -6.824 1.00 0.00 O ATOM 394 CB HIS B 5 21.194 -7.744 -5.726 1.00 0.00 C ATOM 395 CG HIS B 5 22.027 -6.857 -4.856 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.673 -6.260 -3.669 1.00 0.00 N ATOM 397 CD2 HIS B 5 23.268 -6.404 -5.182 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.690 -5.466 -3.283 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.695 -5.523 -4.178 1.00 0.00 N ATOM 0 H HIS B 5 22.400 -10.208 -5.691 1.00 0.00 H new ATOM 0 HA HIS B 5 20.334 -8.871 -4.099 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.753 -7.965 -6.635 1.00 0.00 H new ATOM 0 HB3 HIS B 5 20.300 -7.197 -6.027 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.794 -6.395 -3.169 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.829 -6.677 -6.064 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.699 -4.868 -2.383 1.00 0.00 H new ATOM 407 N LEU B 6 18.474 -9.257 -5.786 1.00 0.00 N ATOM 408 CA LEU B 6 17.246 -9.652 -6.493 1.00 0.00 C ATOM 409 C LEU B 6 16.211 -8.522 -6.391 1.00 0.00 C ATOM 410 O LEU B 6 16.164 -7.819 -5.384 1.00 0.00 O ATOM 411 CB LEU B 6 16.628 -10.919 -5.861 1.00 0.00 C ATOM 412 CG LEU B 6 17.419 -12.231 -5.970 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.720 -13.289 -5.128 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.501 -12.742 -7.410 1.00 0.00 C ATOM 0 H LEU B 6 18.285 -8.544 -5.082 1.00 0.00 H new ATOM 0 HA LEU B 6 17.506 -9.852 -7.532 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.458 -10.717 -4.803 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.651 -11.078 -6.316 1.00 0.00 H new ATOM 0 HG LEU B 6 18.433 -12.038 -5.621 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.269 -14.228 -5.194 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.684 -12.962 -4.089 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.705 -13.436 -5.497 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.070 -13.671 -7.434 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.495 -12.922 -7.790 1.00 0.00 H new ATOM 0 HD23 LEU B 6 17.996 -11.997 -8.033 1.00 0.00 H new ATOM 426 N CYS B 7 15.330 -8.374 -7.381 1.00 0.00 N ATOM 427 CA CYS B 7 14.214 -7.422 -7.314 1.00 0.00 C ATOM 428 C CYS B 7 12.973 -7.934 -8.070 1.00 0.00 C ATOM 429 O CYS B 7 13.079 -8.813 -8.930 1.00 0.00 O ATOM 430 CB CYS B 7 14.688 -6.058 -7.840 1.00 0.00 C ATOM 431 SG CYS B 7 13.776 -4.643 -7.166 1.00 0.00 S ATOM 0 H CYS B 7 15.367 -8.907 -8.250 1.00 0.00 H new ATOM 0 HA CYS B 7 13.903 -7.312 -6.275 1.00 0.00 H new ATOM 0 HB2 CYS B 7 15.746 -5.939 -7.606 1.00 0.00 H new ATOM 0 HB3 CYS B 7 14.599 -6.049 -8.926 1.00 0.00 H new ATOM 436 N GLY B 8 11.795 -7.392 -7.747 1.00 0.00 N ATOM 437 CA GLY B 8 10.528 -7.728 -8.411 1.00 0.00 C ATOM 438 C GLY B 8 10.189 -9.222 -8.357 1.00 0.00 C ATOM 439 O GLY B 8 10.371 -9.881 -7.329 1.00 0.00 O ATOM 0 H GLY B 8 11.691 -6.698 -7.007 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.721 -7.163 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY B 8 10.578 -7.412 -9.453 1.00 0.00 H new ATOM 443 N SER B 9 9.737 -9.775 -9.481 1.00 0.00 N ATOM 444 CA SER B 9 9.369 -11.194 -9.602 1.00 0.00 C ATOM 445 C SER B 9 10.528 -12.168 -9.362 1.00 0.00 C ATOM 446 O SER B 9 10.278 -13.300 -8.956 1.00 0.00 O ATOM 447 CB SER B 9 8.736 -11.459 -10.973 1.00 0.00 C ATOM 448 OG SER B 9 9.606 -11.067 -12.024 1.00 0.00 O ATOM 0 H SER B 9 9.613 -9.249 -10.346 1.00 0.00 H new ATOM 0 HA SER B 9 8.649 -11.384 -8.806 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.500 -12.519 -11.069 1.00 0.00 H new ATOM 0 HB3 SER B 9 7.795 -10.914 -11.054 1.00 0.00 H new ATOM 0 HG SER B 9 9.179 -11.248 -12.887 1.00 0.00 H new ATOM 454 N HIS B 10 11.791 -11.753 -9.524 1.00 0.00 N ATOM 455 CA HIS B 10 12.959 -12.588 -9.200 1.00 0.00 C ATOM 456 C HIS B 10 13.116 -12.782 -7.681 1.00 0.00 C ATOM 457 O HIS B 10 13.463 -13.873 -7.222 1.00 0.00 O ATOM 458 CB HIS B 10 14.233 -11.963 -9.789 1.00 0.00 C ATOM 459 CG HIS B 10 14.128 -11.543 -11.234 1.00 0.00 C ATOM 460 ND1 HIS B 10 13.764 -12.332 -12.305 1.00 0.00 N ATOM 461 CD2 HIS B 10 14.388 -10.290 -11.728 1.00 0.00 C ATOM 462 CE1 HIS B 10 13.802 -11.577 -13.414 1.00 0.00 C ATOM 463 NE2 HIS B 10 14.181 -10.318 -13.114 1.00 0.00 N ATOM 0 H HIS B 10 12.034 -10.830 -9.883 1.00 0.00 H new ATOM 0 HA HIS B 10 12.800 -13.571 -9.644 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.502 -11.092 -9.192 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.049 -12.679 -9.693 1.00 0.00 H new ATOM 0 HD2 HIS B 10 14.698 -9.432 -11.150 1.00 0.00 H new ATOM 0 HE1 HIS B 10 13.563 -11.928 -14.407 1.00 0.00 H new ATOM 0 HE2 HIS B 10 14.294 -9.541 -13.765 1.00 0.00 H new ATOM 471 N LEU B 11 12.805 -11.747 -6.892 1.00 0.00 N ATOM 472 CA LEU B 11 12.789 -11.806 -5.426 1.00 0.00 C ATOM 473 C LEU B 11 11.577 -12.606 -4.915 1.00 0.00 C ATOM 474 O LEU B 11 11.719 -13.416 -4.000 1.00 0.00 O ATOM 475 CB LEU B 11 12.863 -10.361 -4.893 1.00 0.00 C ATOM 476 CG LEU B 11 12.902 -10.198 -3.362 1.00 0.00 C ATOM 477 CD1 LEU B 11 13.971 -11.062 -2.691 1.00 0.00 C ATOM 478 CD2 LEU B 11 13.196 -8.740 -3.023 1.00 0.00 C ATOM 0 H LEU B 11 12.553 -10.830 -7.261 1.00 0.00 H new ATOM 0 HA LEU B 11 13.653 -12.349 -5.044 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.752 -9.888 -5.310 1.00 0.00 H new ATOM 0 HB3 LEU B 11 12.002 -9.812 -5.273 1.00 0.00 H new ATOM 0 HG LEU B 11 11.929 -10.518 -2.988 1.00 0.00 H new ATOM 0 HD11 LEU B 11 13.946 -10.900 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.777 -12.113 -2.905 1.00 0.00 H new ATOM 0 HD13 LEU B 11 14.954 -10.789 -3.076 1.00 0.00 H new ATOM 0 HD21 LEU B 11 13.225 -8.617 -1.940 1.00 0.00 H new ATOM 0 HD22 LEU B 11 14.159 -8.455 -3.447 1.00 0.00 H new ATOM 0 HD23 LEU B 11 12.414 -8.105 -3.439 1.00 0.00 H new ATOM 490 N VAL B 12 10.411 -12.473 -5.566 1.00 0.00 N ATOM 491 CA VAL B 12 9.241 -13.341 -5.311 1.00 0.00 C ATOM 492 C VAL B 12 9.551 -14.806 -5.639 1.00 0.00 C ATOM 493 O VAL B 12 9.202 -15.679 -4.857 1.00 0.00 O ATOM 494 CB VAL B 12 7.982 -12.875 -6.077 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.766 -13.771 -5.796 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.589 -11.446 -5.669 1.00 0.00 C ATOM 0 H VAL B 12 10.249 -11.765 -6.282 1.00 0.00 H new ATOM 0 HA VAL B 12 9.025 -13.260 -4.246 1.00 0.00 H new ATOM 0 HB VAL B 12 8.243 -12.925 -7.134 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.906 -13.404 -6.356 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.989 -14.793 -6.102 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.539 -13.753 -4.730 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.700 -11.141 -6.222 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.379 -11.418 -4.600 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.409 -10.764 -5.896 1.00 0.00 H new ATOM 506 N GLU B 13 10.239 -15.103 -6.745 1.00 0.00 N ATOM 507 CA GLU B 13 10.616 -16.474 -7.118 1.00 0.00 C ATOM 508 C GLU B 13 11.591 -17.105 -6.112 1.00 0.00 C ATOM 509 O GLU B 13 11.441 -18.279 -5.769 1.00 0.00 O ATOM 510 CB GLU B 13 11.186 -16.474 -8.545 1.00 0.00 C ATOM 511 CG GLU B 13 11.482 -17.886 -9.066 1.00 0.00 C ATOM 512 CD GLU B 13 11.887 -17.853 -10.552 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.096 -17.701 -10.856 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.002 -17.980 -11.433 1.00 0.00 O ATOM 0 H GLU B 13 10.553 -14.398 -7.412 1.00 0.00 H new ATOM 0 HA GLU B 13 9.722 -17.097 -7.094 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.478 -15.986 -9.214 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.103 -15.884 -8.565 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.282 -18.334 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.602 -18.516 -8.939 1.00 0.00 H new ATOM 521 N ALA B 14 12.539 -16.337 -5.568 1.00 0.00 N ATOM 522 CA ALA B 14 13.414 -16.817 -4.493 1.00 0.00 C ATOM 523 C ALA B 14 12.625 -17.121 -3.203 1.00 0.00 C ATOM 524 O ALA B 14 12.812 -18.181 -2.608 1.00 0.00 O ATOM 525 CB ALA B 14 14.526 -15.792 -4.270 1.00 0.00 C ATOM 0 H ALA B 14 12.721 -15.376 -5.856 1.00 0.00 H new ATOM 0 HA ALA B 14 13.865 -17.765 -4.788 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.184 -16.137 -3.473 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.100 -15.673 -5.189 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.087 -14.834 -3.990 1.00 0.00 H new ATOM 531 N LEU B 15 11.682 -16.251 -2.817 1.00 0.00 N ATOM 532 CA LEU B 15 10.724 -16.484 -1.726 1.00 0.00 C ATOM 533 C LEU B 15 9.910 -17.772 -1.985 1.00 0.00 C ATOM 534 O LEU B 15 9.790 -18.614 -1.099 1.00 0.00 O ATOM 535 CB LEU B 15 9.819 -15.236 -1.604 1.00 0.00 C ATOM 536 CG LEU B 15 9.197 -14.955 -0.221 1.00 0.00 C ATOM 537 CD1 LEU B 15 8.297 -13.722 -0.329 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.390 -16.116 0.362 1.00 0.00 C ATOM 0 H LEU B 15 11.561 -15.343 -3.265 1.00 0.00 H new ATOM 0 HA LEU B 15 11.247 -16.634 -0.782 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.404 -14.364 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.009 -15.333 -2.327 1.00 0.00 H new ATOM 0 HG LEU B 15 10.030 -14.796 0.464 1.00 0.00 H new ATOM 0 HD11 LEU B 15 7.850 -13.512 0.643 1.00 0.00 H new ATOM 0 HD12 LEU B 15 8.890 -12.865 -0.649 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.509 -13.910 -1.058 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.991 -15.829 1.335 1.00 0.00 H new ATOM 0 HD22 LEU B 15 7.568 -16.361 -0.310 1.00 0.00 H new ATOM 0 HD23 LEU B 15 9.036 -16.986 0.477 1.00 0.00 H new ATOM 550 N TYR B 16 9.428 -17.970 -3.216 1.00 0.00 N ATOM 551 CA TYR B 16 8.643 -19.131 -3.650 1.00 0.00 C ATOM 552 C TYR B 16 9.424 -20.444 -3.502 1.00 0.00 C ATOM 553 O TYR B 16 8.909 -21.418 -2.949 1.00 0.00 O ATOM 554 CB TYR B 16 8.197 -18.902 -5.109 1.00 0.00 C ATOM 555 CG TYR B 16 6.939 -19.629 -5.554 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.918 -21.033 -5.668 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.800 -18.877 -5.913 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.756 -21.686 -6.123 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.629 -19.529 -6.348 1.00 0.00 C ATOM 560 CZ TYR B 16 4.607 -20.937 -6.458 1.00 0.00 C ATOM 561 OH TYR B 16 3.484 -21.577 -6.892 1.00 0.00 O ATOM 0 H TYR B 16 9.580 -17.298 -3.968 1.00 0.00 H new ATOM 0 HA TYR B 16 7.768 -19.229 -3.008 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.043 -17.833 -5.255 1.00 0.00 H new ATOM 0 HB3 TYR B 16 9.014 -19.199 -5.766 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.793 -21.609 -5.406 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.826 -17.799 -5.854 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.744 -22.762 -6.216 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.750 -18.953 -6.597 1.00 0.00 H new ATOM 0 HH TYR B 16 2.784 -20.918 -7.079 1.00 0.00 H new ATOM 571 N LEU B 17 10.685 -20.461 -3.949 1.00 0.00 N ATOM 572 CA LEU B 17 11.572 -21.626 -3.893 1.00 0.00 C ATOM 573 C LEU B 17 12.080 -21.917 -2.469 1.00 0.00 C ATOM 574 O LEU B 17 12.212 -23.085 -2.101 1.00 0.00 O ATOM 575 CB LEU B 17 12.746 -21.399 -4.864 1.00 0.00 C ATOM 576 CG LEU B 17 12.365 -21.419 -6.359 1.00 0.00 C ATOM 577 CD1 LEU B 17 13.548 -20.952 -7.205 1.00 0.00 C ATOM 578 CD2 LEU B 17 11.969 -22.820 -6.831 1.00 0.00 C ATOM 0 H LEU B 17 11.127 -19.644 -4.370 1.00 0.00 H new ATOM 0 HA LEU B 17 11.003 -22.506 -4.192 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.208 -20.439 -4.634 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.500 -22.166 -4.686 1.00 0.00 H new ATOM 0 HG LEU B 17 11.512 -20.751 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU B 17 13.271 -20.969 -8.259 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.822 -19.937 -6.918 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.397 -21.617 -7.042 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.709 -22.787 -7.889 1.00 0.00 H new ATOM 0 HD22 LEU B 17 12.805 -23.503 -6.684 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.111 -23.168 -6.257 1.00 0.00 H new ATOM 590 N VAL B 18 12.308 -20.886 -1.647 1.00 0.00 N ATOM 591 CA VAL B 18 12.701 -21.029 -0.232 1.00 0.00 C ATOM 592 C VAL B 18 11.519 -21.472 0.642 1.00 0.00 C ATOM 593 O VAL B 18 11.689 -22.333 1.509 1.00 0.00 O ATOM 594 CB VAL B 18 13.359 -19.732 0.284 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.554 -19.747 1.801 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.750 -19.564 -0.345 1.00 0.00 C ATOM 0 H VAL B 18 12.225 -19.914 -1.946 1.00 0.00 H new ATOM 0 HA VAL B 18 13.446 -21.822 -0.164 1.00 0.00 H new ATOM 0 HB VAL B 18 12.690 -18.916 0.011 1.00 0.00 H new ATOM 0 HG11 VAL B 18 14.020 -18.814 2.117 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.586 -19.854 2.291 1.00 0.00 H new ATOM 0 HG13 VAL B 18 14.195 -20.584 2.077 1.00 0.00 H new ATOM 0 HG21 VAL B 18 15.208 -18.646 0.024 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.376 -20.415 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.655 -19.511 -1.430 1.00 0.00 H new ATOM 606 N CYS B 19 10.312 -20.960 0.387 1.00 0.00 N ATOM 607 CA CYS B 19 9.081 -21.400 1.054 1.00 0.00 C ATOM 608 C CYS B 19 8.655 -22.811 0.605 1.00 0.00 C ATOM 609 O CYS B 19 8.096 -23.577 1.393 1.00 0.00 O ATOM 610 CB CYS B 19 7.990 -20.350 0.793 1.00 0.00 C ATOM 611 SG CYS B 19 6.520 -20.410 1.849 1.00 0.00 S ATOM 0 H CYS B 19 10.159 -20.219 -0.297 1.00 0.00 H new ATOM 0 HA CYS B 19 9.254 -21.479 2.127 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.440 -19.362 0.894 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.667 -20.448 -0.243 1.00 0.00 H new ATOM 616 N GLY B 20 8.978 -23.192 -0.635 1.00 0.00 N ATOM 617 CA GLY B 20 8.813 -24.552 -1.162 1.00 0.00 C ATOM 618 C GLY B 20 7.379 -24.883 -1.584 1.00 0.00 C ATOM 619 O GLY B 20 6.858 -25.938 -1.223 1.00 0.00 O ATOM 0 H GLY B 20 9.372 -22.546 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.473 -24.681 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY B 20 9.132 -25.267 -0.403 1.00 0.00 H new ATOM 623 N GLU B 21 6.729 -23.967 -2.312 1.00 0.00 N ATOM 624 CA GLU B 21 5.347 -24.108 -2.822 1.00 0.00 C ATOM 625 C GLU B 21 4.284 -24.324 -1.711 1.00 0.00 C ATOM 626 O GLU B 21 3.222 -24.915 -1.933 1.00 0.00 O ATOM 627 CB GLU B 21 5.322 -25.138 -3.976 1.00 0.00 C ATOM 628 CG GLU B 21 4.125 -25.006 -4.930 1.00 0.00 C ATOM 629 CD GLU B 21 4.295 -25.938 -6.146 1.00 0.00 C ATOM 630 OE1 GLU B 21 4.955 -25.543 -7.138 1.00 0.00 O ATOM 631 OE2 GLU B 21 3.769 -27.078 -6.125 1.00 0.00 O ATOM 0 H GLU B 21 7.157 -23.079 -2.574 1.00 0.00 H new ATOM 0 HA GLU B 21 5.033 -23.153 -3.245 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.241 -25.039 -4.553 1.00 0.00 H new ATOM 0 HB3 GLU B 21 5.320 -26.141 -3.549 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.204 -25.252 -4.402 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.033 -23.973 -5.266 1.00 0.00 H new ATOM 638 N ARG B 22 4.552 -23.826 -0.492 1.00 0.00 N ATOM 639 CA ARG B 22 3.635 -23.912 0.666 1.00 0.00 C ATOM 640 C ARG B 22 2.404 -22.997 0.557 1.00 0.00 C ATOM 641 O ARG B 22 1.403 -23.234 1.235 1.00 0.00 O ATOM 642 CB ARG B 22 4.416 -23.621 1.969 1.00 0.00 C ATOM 643 CG ARG B 22 4.394 -24.794 2.962 1.00 0.00 C ATOM 644 CD ARG B 22 5.124 -26.054 2.465 1.00 0.00 C ATOM 645 NE ARG B 22 6.567 -25.814 2.288 1.00 0.00 N ATOM 646 CZ ARG B 22 7.544 -26.699 2.308 1.00 0.00 C ATOM 647 NH1 ARG B 22 7.348 -27.973 2.496 1.00 0.00 N ATOM 648 NH2 ARG B 22 8.767 -26.284 2.150 1.00 0.00 N ATOM 0 H ARG B 22 5.425 -23.344 -0.276 1.00 0.00 H new ATOM 0 HA ARG B 22 3.243 -24.929 0.679 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.450 -23.383 1.720 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.993 -22.739 2.449 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.847 -24.471 3.899 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.358 -25.051 3.181 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.975 -26.866 3.177 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.690 -26.376 1.519 1.00 0.00 H new ATOM 0 HE ARG B 22 6.844 -24.845 2.131 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.402 -28.328 2.637 1.00 0.00 H new ATOM 0 HH12 ARG B 22 8.140 -28.615 2.502 1.00 0.00 H new ATOM 0 HH21 ARG B 22 8.955 -25.291 2.014 1.00 0.00 H new ATOM 0 HH22 ARG B 22 9.538 -26.952 2.162 1.00 0.00 H new ATOM 662 N GLY B 23 2.479 -21.970 -0.293 1.00 0.00 N ATOM 663 CA GLY B 23 1.487 -20.895 -0.412 1.00 0.00 C ATOM 664 C GLY B 23 1.743 -19.793 0.618 1.00 0.00 C ATOM 665 O GLY B 23 1.895 -20.062 1.813 1.00 0.00 O ATOM 0 H GLY B 23 3.259 -21.859 -0.941 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.522 -20.473 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.486 -21.303 -0.272 1.00 0.00 H new ATOM 669 N PHE B 24 1.857 -18.546 0.152 1.00 0.00 N ATOM 670 CA PHE B 24 2.311 -17.401 0.948 1.00 0.00 C ATOM 671 C PHE B 24 1.845 -16.058 0.358 1.00 0.00 C ATOM 672 O PHE B 24 1.333 -15.981 -0.762 1.00 0.00 O ATOM 673 CB PHE B 24 3.855 -17.432 1.021 1.00 0.00 C ATOM 674 CG PHE B 24 4.551 -17.229 -0.317 1.00 0.00 C ATOM 675 CD1 PHE B 24 4.780 -18.327 -1.166 1.00 0.00 C ATOM 676 CD2 PHE B 24 4.939 -15.940 -0.729 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.368 -18.136 -2.427 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.523 -15.746 -1.994 1.00 0.00 C ATOM 679 CZ PHE B 24 5.746 -16.846 -2.839 1.00 0.00 C ATOM 0 H PHE B 24 1.631 -18.298 -0.811 1.00 0.00 H new ATOM 0 HA PHE B 24 1.874 -17.482 1.943 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.190 -16.658 1.712 1.00 0.00 H new ATOM 0 HB3 PHE B 24 4.168 -18.389 1.438 1.00 0.00 H new ATOM 0 HD1 PHE B 24 4.503 -19.321 -0.847 1.00 0.00 H new ATOM 0 HD2 PHE B 24 4.788 -15.097 -0.071 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.530 -18.980 -3.081 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.800 -14.753 -2.315 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.208 -16.701 -3.805 1.00 0.00 H new