USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 301 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= -0.0808 X(o=-0.081,f=-0.57) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0969 USER MOD Single : A 12 SER OG : rot 36:sc= 0.256 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0748 X(o=-0.075,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0222 X(o=-0.022,f=-0.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -2.22 F(o=-3.3!,f=-2.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0864 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 10 N ILE A 2 -5.943 3.920 0.633 1.00 0.00 N ATOM 11 CA ILE A 2 -4.476 3.860 0.380 1.00 0.00 C ATOM 12 C ILE A 2 -4.163 4.510 -0.969 1.00 0.00 C ATOM 13 O ILE A 2 -3.110 5.084 -1.163 1.00 0.00 O ATOM 14 CB ILE A 2 -4.023 2.401 0.353 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.502 2.348 0.202 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.678 1.685 -0.829 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.040 0.892 0.209 1.00 0.00 C ATOM 0 HA ILE A 2 -3.951 4.392 1.173 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.316 1.910 1.281 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.201 2.832 -0.727 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.026 2.896 1.015 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.355 0.644 -0.848 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.762 1.726 -0.724 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.384 2.173 -1.758 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.956 0.854 0.101 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.328 0.423 1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.506 0.358 -0.619 1.00 0.00 H new ATOM 29 N VAL A 3 -5.069 4.422 -1.904 1.00 0.00 N ATOM 30 CA VAL A 3 -4.822 5.031 -3.240 1.00 0.00 C ATOM 31 C VAL A 3 -4.313 6.460 -3.071 1.00 0.00 C ATOM 32 O VAL A 3 -3.133 6.712 -3.162 1.00 0.00 O ATOM 33 CB VAL A 3 -6.120 5.038 -4.039 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.869 5.635 -5.424 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.619 3.603 -4.184 1.00 0.00 C ATOM 0 H VAL A 3 -5.970 3.954 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.071 4.447 -3.771 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.867 5.640 -3.522 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.799 5.639 -5.993 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.504 6.657 -5.319 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.125 5.036 -5.949 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.548 3.597 -4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.869 3.008 -4.705 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.797 3.178 -3.196 1.00 0.00 H new ATOM 45 N GLU A 4 -5.188 7.398 -2.824 1.00 0.00 N ATOM 46 CA GLU A 4 -4.733 8.808 -2.651 1.00 0.00 C ATOM 47 C GLU A 4 -3.483 8.830 -1.776 1.00 0.00 C ATOM 48 O GLU A 4 -2.536 9.542 -2.047 1.00 0.00 O ATOM 49 CB GLU A 4 -5.841 9.627 -1.986 1.00 0.00 C ATOM 50 CG GLU A 4 -7.120 9.529 -2.819 1.00 0.00 C ATOM 51 CD GLU A 4 -8.079 10.652 -2.420 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.599 11.704 -2.032 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.278 10.440 -2.509 1.00 0.00 O ATOM 0 H GLU A 4 -6.193 7.250 -2.735 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.504 9.240 -3.625 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.023 9.259 -0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.533 10.669 -1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.881 9.601 -3.880 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.594 8.560 -2.664 1.00 0.00 H new ATOM 60 N GLN A 5 -3.461 8.046 -0.735 1.00 0.00 N ATOM 61 CA GLN A 5 -2.259 8.020 0.136 1.00 0.00 C ATOM 62 C GLN A 5 -1.039 7.715 -0.729 1.00 0.00 C ATOM 63 O GLN A 5 0.040 8.224 -0.504 1.00 0.00 O ATOM 64 CB GLN A 5 -2.418 6.933 1.201 1.00 0.00 C ATOM 65 CG GLN A 5 -3.704 7.180 1.992 1.00 0.00 C ATOM 66 CD GLN A 5 -3.519 8.394 2.904 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.514 8.516 3.577 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.452 9.305 2.954 1.00 0.00 N ATOM 0 H GLN A 5 -4.220 7.426 -0.452 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.136 8.984 0.630 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.450 5.950 0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.559 6.937 1.872 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.536 7.349 1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.952 6.300 2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.295 9.203 2.389 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.338 10.119 3.558 1.00 0.00 H new ATOM 77 N CYS A 6 -1.205 6.886 -1.726 1.00 0.00 N ATOM 78 CA CYS A 6 -0.056 6.550 -2.612 1.00 0.00 C ATOM 79 C CYS A 6 -0.212 7.261 -3.961 1.00 0.00 C ATOM 80 O CYS A 6 0.677 7.239 -4.788 1.00 0.00 O ATOM 81 CB CYS A 6 -0.010 5.037 -2.827 1.00 0.00 C ATOM 82 SG CYS A 6 0.097 4.206 -1.223 1.00 0.00 S ATOM 0 H CYS A 6 -2.085 6.429 -1.963 1.00 0.00 H new ATOM 0 HA CYS A 6 0.871 6.880 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.901 4.707 -3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.848 4.772 -3.444 1.00 0.00 H new ATOM 87 N CYS A 7 -1.334 7.892 -4.194 1.00 0.00 N ATOM 88 CA CYS A 7 -1.534 8.598 -5.489 1.00 0.00 C ATOM 89 C CYS A 7 -1.341 10.099 -5.280 1.00 0.00 C ATOM 90 O CYS A 7 -0.679 10.764 -6.050 1.00 0.00 O ATOM 91 CB CYS A 7 -2.951 8.331 -6.002 1.00 0.00 C ATOM 92 SG CYS A 7 -3.093 8.912 -7.711 1.00 0.00 S ATOM 0 H CYS A 7 -2.117 7.947 -3.543 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.811 8.235 -6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.174 7.265 -5.949 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.680 8.841 -5.372 1.00 0.00 H new ATOM 97 N THR A 8 -1.909 10.638 -4.238 1.00 0.00 N ATOM 98 CA THR A 8 -1.750 12.094 -3.976 1.00 0.00 C ATOM 99 C THR A 8 -0.269 12.401 -3.740 1.00 0.00 C ATOM 100 O THR A 8 0.154 13.540 -3.762 1.00 0.00 O ATOM 101 CB THR A 8 -2.571 12.478 -2.741 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.731 13.889 -2.700 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.852 12.006 -1.478 1.00 0.00 C ATOM 0 H THR A 8 -2.476 10.133 -3.557 1.00 0.00 H new ATOM 0 HA THR A 8 -2.104 12.669 -4.831 1.00 0.00 H new ATOM 0 HB THR A 8 -3.550 12.003 -2.795 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.257 14.136 -1.911 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.439 12.281 -0.601 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.733 10.923 -1.510 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.871 12.477 -1.420 1.00 0.00 H new ATOM 111 N SER A 9 0.522 11.385 -3.520 1.00 0.00 N ATOM 112 CA SER A 9 1.978 11.598 -3.287 1.00 0.00 C ATOM 113 C SER A 9 2.718 10.281 -3.526 1.00 0.00 C ATOM 114 O SER A 9 2.133 9.298 -3.934 1.00 0.00 O ATOM 115 CB SER A 9 2.204 12.059 -1.846 1.00 0.00 C ATOM 116 OG SER A 9 3.586 12.323 -1.648 1.00 0.00 O ATOM 0 H SER A 9 0.219 10.411 -3.492 1.00 0.00 H new ATOM 0 HA SER A 9 2.353 12.360 -3.970 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.618 12.955 -1.643 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.865 11.292 -1.149 1.00 0.00 H new ATOM 0 HG SER A 9 3.733 12.620 -0.726 1.00 0.00 H new ATOM 122 N ILE A 10 3.998 10.248 -3.277 1.00 0.00 N ATOM 123 CA ILE A 10 4.763 8.990 -3.492 1.00 0.00 C ATOM 124 C ILE A 10 4.539 8.047 -2.309 1.00 0.00 C ATOM 125 O ILE A 10 4.482 8.469 -1.171 1.00 0.00 O ATOM 126 CB ILE A 10 6.250 9.321 -3.615 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.441 10.372 -4.711 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.026 8.057 -3.979 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.928 10.507 -5.035 1.00 0.00 C ATOM 0 H ILE A 10 4.546 11.037 -2.934 1.00 0.00 H new ATOM 0 HA ILE A 10 4.422 8.504 -4.406 1.00 0.00 H new ATOM 0 HB ILE A 10 6.619 9.709 -2.666 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.888 10.085 -5.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.041 11.331 -4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.086 8.294 -4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.885 7.307 -3.201 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.661 7.667 -4.929 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.064 11.256 -5.816 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.469 10.814 -4.140 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.314 9.548 -5.381 1.00 0.00 H new ATOM 141 N CYS A 11 4.404 6.776 -2.569 1.00 0.00 N ATOM 142 CA CYS A 11 4.173 5.808 -1.459 1.00 0.00 C ATOM 143 C CYS A 11 5.413 4.932 -1.270 1.00 0.00 C ATOM 144 O CYS A 11 6.469 5.206 -1.803 1.00 0.00 O ATOM 145 CB CYS A 11 2.974 4.922 -1.802 1.00 0.00 C ATOM 146 SG CYS A 11 1.808 4.912 -0.417 1.00 0.00 S ATOM 0 H CYS A 11 4.444 6.365 -3.502 1.00 0.00 H new ATOM 0 HA CYS A 11 3.975 6.356 -0.538 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.482 5.291 -2.702 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.309 3.907 -2.016 1.00 0.00 H new ATOM 151 N SER A 12 5.286 3.876 -0.513 1.00 0.00 N ATOM 152 CA SER A 12 6.447 2.974 -0.284 1.00 0.00 C ATOM 153 C SER A 12 5.934 1.586 0.103 1.00 0.00 C ATOM 154 O SER A 12 5.050 1.450 0.925 1.00 0.00 O ATOM 155 CB SER A 12 7.313 3.532 0.846 1.00 0.00 C ATOM 156 OG SER A 12 8.394 4.269 0.289 1.00 0.00 O ATOM 0 H SER A 12 4.424 3.600 -0.042 1.00 0.00 H new ATOM 0 HA SER A 12 7.043 2.905 -1.194 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.716 4.174 1.494 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.693 2.719 1.464 1.00 0.00 H new ATOM 0 HG SER A 12 8.089 4.739 -0.515 1.00 0.00 H new ATOM 162 N LEU A 13 6.480 0.554 -0.484 1.00 0.00 N ATOM 163 CA LEU A 13 6.020 -0.823 -0.150 1.00 0.00 C ATOM 164 C LEU A 13 5.830 -0.942 1.364 1.00 0.00 C ATOM 165 O LEU A 13 4.969 -1.655 1.837 1.00 0.00 O ATOM 166 CB LEU A 13 7.061 -1.846 -0.616 1.00 0.00 C ATOM 167 CG LEU A 13 7.597 -1.442 -1.990 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.960 -0.768 -1.830 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.748 -2.688 -2.866 1.00 0.00 C ATOM 0 H LEU A 13 7.224 0.606 -1.180 1.00 0.00 H new ATOM 0 HA LEU A 13 5.074 -1.019 -0.655 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.879 -1.901 0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.613 -2.839 -0.666 1.00 0.00 H new ATOM 0 HG LEU A 13 6.900 -0.748 -2.459 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.341 -0.481 -2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.856 0.120 -1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.656 -1.462 -1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.130 -2.400 -3.845 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.444 -3.382 -2.395 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.778 -3.171 -2.983 1.00 0.00 H new ATOM 181 N TYR A 14 6.629 -0.245 2.125 1.00 0.00 N ATOM 182 CA TYR A 14 6.494 -0.314 3.605 1.00 0.00 C ATOM 183 C TYR A 14 5.017 -0.197 3.990 1.00 0.00 C ATOM 184 O TYR A 14 4.456 -1.078 4.610 1.00 0.00 O ATOM 185 CB TYR A 14 7.283 0.832 4.243 1.00 0.00 C ATOM 186 CG TYR A 14 8.759 0.427 4.354 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.121 -0.818 4.917 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.776 1.289 3.894 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.469 -1.183 5.014 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.122 0.913 3.998 1.00 0.00 C ATOM 191 CZ TYR A 14 11.467 -0.319 4.557 1.00 0.00 C ATOM 192 OH TYR A 14 12.793 -0.685 4.655 1.00 0.00 O ATOM 0 H TYR A 14 7.369 0.369 1.784 1.00 0.00 H new ATOM 0 HA TYR A 14 6.886 -1.266 3.962 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.186 1.736 3.641 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.881 1.061 5.230 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.355 -1.490 5.274 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.516 2.243 3.460 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.738 -2.136 5.444 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.895 1.579 3.644 1.00 0.00 H new ATOM 0 HH TYR A 14 13.357 0.029 4.290 1.00 0.00 H new ATOM 202 N GLN A 15 4.381 0.883 3.621 1.00 0.00 N ATOM 203 CA GLN A 15 2.940 1.051 3.964 1.00 0.00 C ATOM 204 C GLN A 15 2.119 0.011 3.204 1.00 0.00 C ATOM 205 O GLN A 15 1.332 -0.714 3.779 1.00 0.00 O ATOM 206 CB GLN A 15 2.478 2.455 3.566 1.00 0.00 C ATOM 207 CG GLN A 15 3.474 3.489 4.095 1.00 0.00 C ATOM 208 CD GLN A 15 2.867 4.212 5.299 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.394 4.146 6.392 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.773 4.906 5.145 1.00 0.00 N ATOM 0 H GLN A 15 4.796 1.654 3.098 1.00 0.00 H new ATOM 0 HA GLN A 15 2.802 0.917 5.037 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.401 2.530 2.481 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.485 2.651 3.970 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.405 3.000 4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.720 4.207 3.312 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.330 4.962 4.228 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.361 5.392 5.941 1.00 0.00 H new ATOM 219 N LEU A 16 2.300 -0.072 1.916 1.00 0.00 N ATOM 220 CA LEU A 16 1.534 -1.069 1.123 1.00 0.00 C ATOM 221 C LEU A 16 1.699 -2.447 1.758 1.00 0.00 C ATOM 222 O LEU A 16 0.805 -3.270 1.729 1.00 0.00 O ATOM 223 CB LEU A 16 2.071 -1.102 -0.304 1.00 0.00 C ATOM 224 CG LEU A 16 1.003 -0.590 -1.269 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.027 0.938 -1.300 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.297 -1.127 -2.668 1.00 0.00 C ATOM 0 H LEU A 16 2.945 0.508 1.379 1.00 0.00 H new ATOM 0 HA LEU A 16 0.479 -0.795 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.968 -0.487 -0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.359 -2.119 -0.571 1.00 0.00 H new ATOM 0 HG LEU A 16 0.021 -0.929 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.264 1.300 -1.989 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.827 1.325 -0.301 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.007 1.280 -1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.539 -0.766 -3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.279 -0.782 -2.991 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.283 -2.217 -2.650 1.00 0.00 H new ATOM 238 N GLU A 17 2.837 -2.700 2.336 1.00 0.00 N ATOM 239 CA GLU A 17 3.066 -4.021 2.982 1.00 0.00 C ATOM 240 C GLU A 17 1.926 -4.290 3.957 1.00 0.00 C ATOM 241 O GLU A 17 1.550 -5.420 4.201 1.00 0.00 O ATOM 242 CB GLU A 17 4.399 -4.007 3.733 1.00 0.00 C ATOM 243 CG GLU A 17 5.309 -5.100 3.169 1.00 0.00 C ATOM 244 CD GLU A 17 5.376 -6.267 4.156 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.326 -6.722 4.578 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.478 -6.686 4.473 1.00 0.00 O ATOM 0 H GLU A 17 3.620 -2.049 2.390 1.00 0.00 H new ATOM 0 HA GLU A 17 3.099 -4.804 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.876 -3.032 3.632 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.231 -4.171 4.798 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.929 -5.444 2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.308 -4.701 2.992 1.00 0.00 H new ATOM 253 N ASN A 18 1.363 -3.252 4.500 1.00 0.00 N ATOM 254 CA ASN A 18 0.231 -3.426 5.446 1.00 0.00 C ATOM 255 C ASN A 18 -1.016 -3.829 4.653 1.00 0.00 C ATOM 256 O ASN A 18 -2.055 -4.118 5.211 1.00 0.00 O ATOM 257 CB ASN A 18 -0.027 -2.106 6.176 1.00 0.00 C ATOM 258 CG ASN A 18 1.189 -1.751 7.034 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.784 -0.706 6.861 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.586 -2.583 7.957 1.00 0.00 N ATOM 0 H ASN A 18 1.639 -2.285 4.329 1.00 0.00 H new ATOM 0 HA ASN A 18 0.469 -4.199 6.177 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.221 -1.312 5.455 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.915 -2.192 6.803 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.396 -2.356 8.534 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.086 -3.460 8.102 1.00 0.00 H new ATOM 267 N TYR A 19 -0.915 -3.851 3.347 1.00 0.00 N ATOM 268 CA TYR A 19 -2.085 -4.234 2.511 1.00 0.00 C ATOM 269 C TYR A 19 -1.898 -5.660 1.991 1.00 0.00 C ATOM 270 O TYR A 19 -2.857 -6.348 1.701 1.00 0.00 O ATOM 271 CB TYR A 19 -2.204 -3.273 1.326 1.00 0.00 C ATOM 272 CG TYR A 19 -3.285 -2.226 1.630 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.971 -1.062 2.363 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.611 -2.414 1.183 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.961 -0.110 2.638 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.594 -1.456 1.463 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.269 -0.308 2.188 1.00 0.00 C ATOM 278 OH TYR A 19 -6.242 0.633 2.461 1.00 0.00 O ATOM 0 H TYR A 19 -0.069 -3.619 2.826 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.992 -4.183 3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.248 -2.783 1.143 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.459 -3.824 0.420 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.962 -0.904 2.714 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.869 -3.301 0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.713 0.779 3.199 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.606 -1.606 1.117 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.095 0.343 2.076 1.00 0.00 H new ATOM 288 N CYS A 20 -0.675 -6.114 1.869 1.00 0.00 N ATOM 289 CA CYS A 20 -0.446 -7.498 1.369 1.00 0.00 C ATOM 290 C CYS A 20 -1.449 -8.439 2.037 1.00 0.00 C ATOM 291 O CYS A 20 -1.340 -8.752 3.206 1.00 0.00 O ATOM 292 CB CYS A 20 0.973 -7.968 1.698 1.00 0.00 C ATOM 293 SG CYS A 20 1.092 -9.698 1.226 1.00 0.00 S ATOM 0 H CYS A 20 0.169 -5.587 2.094 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.575 -7.505 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.709 -7.372 1.159 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.181 -7.845 2.761 1.00 0.00 H new ATOM 366 N GLN B 4 7.726 6.127 -6.485 1.00 0.00 N ATOM 367 CA GLN B 4 6.993 7.142 -7.293 1.00 0.00 C ATOM 368 C GLN B 4 5.515 7.144 -6.897 1.00 0.00 C ATOM 369 O GLN B 4 5.159 6.810 -5.784 1.00 0.00 O ATOM 370 CB GLN B 4 7.122 6.799 -8.778 1.00 0.00 C ATOM 371 CG GLN B 4 7.527 8.050 -9.558 1.00 0.00 C ATOM 372 CD GLN B 4 6.989 7.958 -10.986 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.873 6.880 -11.536 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.651 9.050 -11.616 1.00 0.00 N ATOM 0 HA GLN B 4 7.418 8.128 -7.108 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.865 6.014 -8.917 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.176 6.412 -9.156 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.134 8.940 -9.067 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.613 8.147 -9.573 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.748 9.955 -11.156 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.290 8.998 -12.569 1.00 0.00 H new ATOM 383 N HIS B 5 4.652 7.524 -7.800 1.00 0.00 N ATOM 384 CA HIS B 5 3.198 7.552 -7.477 1.00 0.00 C ATOM 385 C HIS B 5 2.597 6.162 -7.706 1.00 0.00 C ATOM 386 O HIS B 5 3.118 5.367 -8.463 1.00 0.00 O ATOM 387 CB HIS B 5 2.496 8.569 -8.378 1.00 0.00 C ATOM 388 CG HIS B 5 2.432 9.898 -7.678 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.410 10.795 -7.541 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 3.526 10.416 -7.017 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 1.857 11.869 -6.800 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 3.144 11.594 -6.506 1.00 0.00 N flip ATOM 0 H HIS B 5 4.892 7.816 -8.747 1.00 0.00 H new ATOM 0 HA HIS B 5 3.062 7.837 -6.434 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.034 8.668 -9.321 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.491 8.224 -8.619 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.471 10.688 -7.924 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.501 9.960 -6.929 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.295 12.746 -6.515 1.00 0.00 H new ATOM 400 N LEU B 6 1.504 5.863 -7.057 1.00 0.00 N ATOM 401 CA LEU B 6 0.873 4.523 -7.232 1.00 0.00 C ATOM 402 C LEU B 6 -0.602 4.695 -7.599 1.00 0.00 C ATOM 403 O LEU B 6 -1.484 4.407 -6.815 1.00 0.00 O ATOM 404 CB LEU B 6 0.983 3.733 -5.927 1.00 0.00 C ATOM 405 CG LEU B 6 2.457 3.541 -5.559 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.223 3.005 -6.771 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.056 4.883 -5.133 1.00 0.00 C ATOM 0 H LEU B 6 1.021 6.489 -6.413 1.00 0.00 H new ATOM 0 HA LEU B 6 1.385 3.984 -8.029 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.465 4.261 -5.127 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.497 2.764 -6.036 1.00 0.00 H new ATOM 0 HG LEU B 6 2.534 2.829 -4.737 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.272 2.869 -6.507 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.798 2.049 -7.076 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.145 3.715 -7.594 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.105 4.746 -4.871 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.977 5.594 -5.955 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.513 5.266 -4.269 1.00 0.00 H new ATOM 419 N CYS B 7 -0.877 5.160 -8.787 1.00 0.00 N ATOM 420 CA CYS B 7 -2.292 5.345 -9.203 1.00 0.00 C ATOM 421 C CYS B 7 -2.639 4.328 -10.291 1.00 0.00 C ATOM 422 O CYS B 7 -1.815 3.975 -11.112 1.00 0.00 O ATOM 423 CB CYS B 7 -2.483 6.762 -9.748 1.00 0.00 C ATOM 424 SG CYS B 7 -1.614 7.941 -8.685 1.00 0.00 S ATOM 0 H CYS B 7 -0.181 5.419 -9.486 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.946 5.196 -8.344 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.101 6.825 -10.767 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.544 7.007 -9.789 1.00 0.00 H new ATOM 429 N GLY B 8 -3.854 3.853 -10.305 1.00 0.00 N ATOM 430 CA GLY B 8 -4.251 2.858 -11.340 1.00 0.00 C ATOM 431 C GLY B 8 -3.414 1.587 -11.178 1.00 0.00 C ATOM 432 O GLY B 8 -3.432 0.947 -10.146 1.00 0.00 O ATOM 0 H GLY B 8 -4.588 4.111 -9.645 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.311 2.622 -11.245 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.106 3.277 -12.336 1.00 0.00 H new ATOM 436 N SER B 9 -2.681 1.214 -12.190 1.00 0.00 N ATOM 437 CA SER B 9 -1.848 -0.018 -12.088 1.00 0.00 C ATOM 438 C SER B 9 -0.718 0.210 -11.084 1.00 0.00 C ATOM 439 O SER B 9 -0.450 -0.623 -10.240 1.00 0.00 O ATOM 440 CB SER B 9 -1.254 -0.351 -13.456 1.00 0.00 C ATOM 441 OG SER B 9 -2.004 0.308 -14.467 1.00 0.00 O ATOM 0 H SER B 9 -2.622 1.707 -13.081 1.00 0.00 H new ATOM 0 HA SER B 9 -2.471 -0.847 -11.752 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.211 -0.037 -13.498 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.270 -1.429 -13.620 1.00 0.00 H new ATOM 0 HG SER B 9 -1.624 0.098 -15.346 1.00 0.00 H new ATOM 447 N ASP B 10 -0.053 1.332 -11.164 1.00 0.00 N ATOM 448 CA ASP B 10 1.053 1.604 -10.205 1.00 0.00 C ATOM 449 C ASP B 10 0.593 1.225 -8.798 1.00 0.00 C ATOM 450 O ASP B 10 1.384 0.881 -7.942 1.00 0.00 O ATOM 451 CB ASP B 10 1.413 3.091 -10.241 1.00 0.00 C ATOM 452 CG ASP B 10 1.592 3.539 -11.693 1.00 0.00 C ATOM 453 OD1 ASP B 10 0.599 3.605 -12.398 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.719 3.810 -12.074 1.00 0.00 O ATOM 0 H ASP B 10 -0.228 2.067 -11.849 1.00 0.00 H new ATOM 0 HA ASP B 10 1.930 1.017 -10.480 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.629 3.677 -9.763 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.330 3.267 -9.679 1.00 0.00 H new ATOM 459 N LEU B 11 -0.688 1.282 -8.558 1.00 0.00 N ATOM 460 CA LEU B 11 -1.213 0.922 -7.214 1.00 0.00 C ATOM 461 C LEU B 11 -1.258 -0.600 -7.084 1.00 0.00 C ATOM 462 O LEU B 11 -0.937 -1.153 -6.050 1.00 0.00 O ATOM 463 CB LEU B 11 -2.622 1.499 -7.054 1.00 0.00 C ATOM 464 CG LEU B 11 -3.029 1.506 -5.578 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.896 2.080 -4.725 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.273 2.377 -5.407 1.00 0.00 C ATOM 0 H LEU B 11 -1.394 1.563 -9.238 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.565 1.331 -6.439 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.654 2.513 -7.452 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.332 0.907 -7.631 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.238 0.485 -5.258 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.194 2.081 -3.677 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.002 1.468 -4.847 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.683 3.101 -5.043 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.569 2.387 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.052 3.394 -5.731 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.086 1.972 -6.010 1.00 0.00 H new ATOM 478 N VAL B 12 -1.638 -1.287 -8.127 1.00 0.00 N ATOM 479 CA VAL B 12 -1.684 -2.769 -8.055 1.00 0.00 C ATOM 480 C VAL B 12 -0.268 -3.313 -8.272 1.00 0.00 C ATOM 481 O VAL B 12 0.089 -4.366 -7.780 1.00 0.00 O ATOM 482 CB VAL B 12 -2.656 -3.306 -9.123 1.00 0.00 C ATOM 483 CG1 VAL B 12 -1.906 -3.706 -10.399 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.390 -4.526 -8.567 1.00 0.00 C ATOM 0 H VAL B 12 -1.917 -0.885 -9.022 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.042 -3.095 -7.079 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.366 -2.517 -9.372 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.616 -4.082 -11.136 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.388 -2.837 -10.804 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.180 -4.485 -10.165 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.079 -4.910 -9.319 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.667 -5.300 -8.309 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.948 -4.240 -7.676 1.00 0.00 H new ATOM 494 N GLU B 13 0.545 -2.591 -8.998 1.00 0.00 N ATOM 495 CA GLU B 13 1.939 -3.051 -9.236 1.00 0.00 C ATOM 496 C GLU B 13 2.699 -3.014 -7.916 1.00 0.00 C ATOM 497 O GLU B 13 3.490 -3.883 -7.611 1.00 0.00 O ATOM 498 CB GLU B 13 2.620 -2.126 -10.247 1.00 0.00 C ATOM 499 CG GLU B 13 3.763 -2.874 -10.934 1.00 0.00 C ATOM 500 CD GLU B 13 4.472 -1.934 -11.912 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.973 -0.915 -11.466 1.00 0.00 O ATOM 502 OE2 GLU B 13 4.503 -2.250 -13.090 1.00 0.00 O ATOM 0 H GLU B 13 0.301 -1.702 -9.435 1.00 0.00 H new ATOM 0 HA GLU B 13 1.932 -4.067 -9.632 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.897 -1.785 -10.988 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.003 -1.238 -9.743 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.469 -3.243 -10.190 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.376 -3.744 -11.465 1.00 0.00 H new ATOM 509 N ALA B 14 2.440 -2.019 -7.119 1.00 0.00 N ATOM 510 CA ALA B 14 3.119 -1.927 -5.801 1.00 0.00 C ATOM 511 C ALA B 14 2.628 -3.090 -4.944 1.00 0.00 C ATOM 512 O ALA B 14 3.400 -3.907 -4.481 1.00 0.00 O ATOM 513 CB ALA B 14 2.763 -0.596 -5.133 1.00 0.00 C ATOM 0 H ALA B 14 1.786 -1.264 -7.324 1.00 0.00 H new ATOM 0 HA ALA B 14 4.201 -1.975 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.262 -0.529 -4.166 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.090 0.228 -5.767 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.684 -0.538 -4.990 1.00 0.00 H new ATOM 519 N LEU B 15 1.340 -3.188 -4.759 1.00 0.00 N ATOM 520 CA LEU B 15 0.782 -4.316 -3.965 1.00 0.00 C ATOM 521 C LEU B 15 1.282 -5.629 -4.569 1.00 0.00 C ATOM 522 O LEU B 15 1.281 -6.666 -3.937 1.00 0.00 O ATOM 523 CB LEU B 15 -0.743 -4.276 -4.044 1.00 0.00 C ATOM 524 CG LEU B 15 -1.303 -3.510 -2.848 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.907 -2.188 -3.324 1.00 0.00 C ATOM 526 CD2 LEU B 15 -2.386 -4.353 -2.183 1.00 0.00 C ATOM 0 H LEU B 15 0.649 -2.533 -5.125 1.00 0.00 H new ATOM 0 HA LEU B 15 1.097 -4.237 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.056 -3.798 -4.972 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.142 -5.290 -4.057 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.504 -3.304 -2.135 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.307 -1.642 -2.469 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.136 -1.589 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.710 -2.389 -4.033 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.792 -3.814 -1.327 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.184 -4.551 -2.899 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.957 -5.297 -1.847 1.00 0.00 H new ATOM 538 N TYR B 16 1.700 -5.585 -5.803 1.00 0.00 N ATOM 539 CA TYR B 16 2.199 -6.816 -6.478 1.00 0.00 C ATOM 540 C TYR B 16 3.577 -7.192 -5.924 1.00 0.00 C ATOM 541 O TYR B 16 3.935 -8.350 -5.865 1.00 0.00 O ATOM 542 CB TYR B 16 2.313 -6.551 -7.982 1.00 0.00 C ATOM 543 CG TYR B 16 1.409 -7.531 -8.739 1.00 0.00 C ATOM 544 CD1 TYR B 16 1.432 -8.910 -8.432 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.540 -7.070 -9.749 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.604 -9.801 -9.127 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.284 -7.970 -10.438 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.251 -9.332 -10.127 1.00 0.00 C ATOM 549 OH TYR B 16 -1.065 -10.215 -10.807 1.00 0.00 O ATOM 0 H TYR B 16 1.718 -4.742 -6.378 1.00 0.00 H new ATOM 0 HA TYR B 16 1.504 -7.636 -6.296 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.023 -5.524 -8.205 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.347 -6.668 -8.306 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.090 -9.278 -7.659 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.509 -6.018 -9.993 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.627 -10.854 -8.889 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.946 -7.610 -11.211 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.598 -9.726 -11.468 1.00 0.00 H new ATOM 559 N LEU B 17 4.355 -6.222 -5.526 1.00 0.00 N ATOM 560 CA LEU B 17 5.712 -6.531 -4.987 1.00 0.00 C ATOM 561 C LEU B 17 5.670 -6.554 -3.457 1.00 0.00 C ATOM 562 O LEU B 17 6.512 -7.149 -2.814 1.00 0.00 O ATOM 563 CB LEU B 17 6.700 -5.461 -5.454 1.00 0.00 C ATOM 564 CG LEU B 17 6.745 -5.444 -6.981 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.552 -4.235 -7.456 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.408 -6.728 -7.485 1.00 0.00 C ATOM 0 H LEU B 17 4.111 -5.232 -5.550 1.00 0.00 H new ATOM 0 HA LEU B 17 6.030 -7.508 -5.352 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.399 -4.483 -5.077 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.692 -5.666 -5.052 1.00 0.00 H new ATOM 0 HG LEU B 17 5.730 -5.379 -7.373 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.583 -4.224 -8.545 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.081 -3.320 -7.097 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.567 -4.299 -7.064 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.441 -6.717 -8.574 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.423 -6.792 -7.092 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.833 -7.591 -7.148 1.00 0.00 H new ATOM 578 N VAL B 18 4.700 -5.913 -2.867 1.00 0.00 N ATOM 579 CA VAL B 18 4.612 -5.908 -1.379 1.00 0.00 C ATOM 580 C VAL B 18 4.294 -7.317 -0.898 1.00 0.00 C ATOM 581 O VAL B 18 4.890 -7.829 0.029 1.00 0.00 O ATOM 582 CB VAL B 18 3.504 -4.951 -0.929 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.575 -3.665 -1.755 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.136 -5.619 -1.127 1.00 0.00 C ATOM 0 H VAL B 18 3.966 -5.394 -3.349 1.00 0.00 H new ATOM 0 HA VAL B 18 5.561 -5.578 -0.957 1.00 0.00 H new ATOM 0 HB VAL B 18 3.637 -4.711 0.126 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.787 -2.983 -1.435 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.546 -3.192 -1.608 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.443 -3.903 -2.811 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.348 -4.937 -0.806 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.999 -5.862 -2.181 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.088 -6.533 -0.535 1.00 0.00 H new ATOM 594 N CYS B 19 3.356 -7.941 -1.537 1.00 0.00 N ATOM 595 CA CYS B 19 2.969 -9.318 -1.155 1.00 0.00 C ATOM 596 C CYS B 19 4.024 -10.300 -1.660 1.00 0.00 C ATOM 597 O CYS B 19 4.604 -11.054 -0.904 1.00 0.00 O ATOM 598 CB CYS B 19 1.612 -9.657 -1.794 1.00 0.00 C ATOM 599 SG CYS B 19 0.247 -9.657 -0.600 1.00 0.00 S ATOM 0 H CYS B 19 2.832 -7.550 -2.320 1.00 0.00 H new ATOM 0 HA CYS B 19 2.894 -9.390 -0.070 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.398 -8.936 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.674 -10.637 -2.267 1.00 0.00 H new ATOM 604 N GLY B 20 4.264 -10.299 -2.935 1.00 0.00 N ATOM 605 CA GLY B 20 5.272 -11.233 -3.510 1.00 0.00 C ATOM 606 C GLY B 20 4.568 -12.505 -3.984 1.00 0.00 C ATOM 607 O GLY B 20 4.801 -13.583 -3.474 1.00 0.00 O ATOM 0 H GLY B 20 3.805 -9.689 -3.611 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.791 -10.759 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.026 -11.478 -2.762 1.00 0.00 H new ATOM 626 N ARG B 22 0.634 -13.384 -6.049 1.00 0.00 N ATOM 627 CA ARG B 22 -0.493 -12.987 -6.942 1.00 0.00 C ATOM 628 C ARG B 22 -1.721 -12.646 -6.096 1.00 0.00 C ATOM 629 O ARG B 22 -2.828 -12.573 -6.593 1.00 0.00 O ATOM 630 CB ARG B 22 -0.836 -14.143 -7.888 1.00 0.00 C ATOM 631 CG ARG B 22 0.401 -15.017 -8.109 1.00 0.00 C ATOM 632 CD ARG B 22 0.160 -15.954 -9.294 1.00 0.00 C ATOM 633 NE ARG B 22 1.128 -17.087 -9.236 1.00 0.00 N ATOM 634 CZ ARG B 22 0.879 -18.120 -8.478 1.00 0.00 C ATOM 635 NH1 ARG B 22 -0.333 -18.601 -8.407 1.00 0.00 N ATOM 636 NH2 ARG B 22 1.841 -18.671 -7.790 1.00 0.00 N ATOM 0 HA ARG B 22 -0.197 -12.116 -7.526 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.645 -14.741 -7.468 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.191 -13.752 -8.841 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.273 -14.391 -8.299 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.615 -15.597 -7.211 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.862 -16.333 -9.270 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.276 -15.410 -10.231 1.00 0.00 H new ATOM 0 HE ARG B 22 1.985 -17.055 -9.789 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.085 -18.169 -8.944 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.527 -19.408 -7.815 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.787 -18.294 -7.845 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.647 -19.478 -7.198 1.00 0.00 H new ATOM 650 N GLY B 23 -1.538 -12.441 -4.822 1.00 0.00 N ATOM 651 CA GLY B 23 -2.702 -12.109 -3.947 1.00 0.00 C ATOM 652 C GLY B 23 -2.457 -10.773 -3.243 1.00 0.00 C ATOM 653 O GLY B 23 -1.394 -10.527 -2.709 1.00 0.00 O ATOM 0 H GLY B 23 -0.636 -12.488 -4.347 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.613 -12.055 -4.543 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.851 -12.897 -3.209 1.00 0.00 H new ATOM 657 N PHE B 24 -3.436 -9.911 -3.233 1.00 0.00 N ATOM 658 CA PHE B 24 -3.268 -8.596 -2.560 1.00 0.00 C ATOM 659 C PHE B 24 -4.605 -7.849 -2.556 1.00 0.00 C ATOM 660 O PHE B 24 -5.627 -8.388 -2.932 1.00 0.00 O ATOM 661 CB PHE B 24 -2.207 -7.768 -3.294 1.00 0.00 C ATOM 662 CG PHE B 24 -2.416 -7.826 -4.797 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.628 -8.285 -5.341 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.383 -7.413 -5.653 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.802 -8.330 -6.730 1.00 0.00 C ATOM 666 CE2 PHE B 24 -1.559 -7.460 -7.043 1.00 0.00 C ATOM 667 CZ PHE B 24 -2.768 -7.918 -7.580 1.00 0.00 C ATOM 0 H PHE B 24 -4.348 -10.063 -3.664 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.943 -8.755 -1.532 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.251 -6.732 -2.957 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.213 -8.142 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.426 -8.603 -4.687 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.450 -7.058 -5.240 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.734 -8.683 -7.146 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.762 -7.143 -7.699 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.903 -7.954 -8.651 1.00 0.00 H new ATOM 677 N PHE B 25 -4.608 -6.616 -2.137 1.00 0.00 N ATOM 678 CA PHE B 25 -5.884 -5.845 -2.114 1.00 0.00 C ATOM 679 C PHE B 25 -5.650 -4.438 -2.668 1.00 0.00 C ATOM 680 O PHE B 25 -5.612 -3.469 -1.935 1.00 0.00 O ATOM 681 CB PHE B 25 -6.400 -5.745 -0.676 1.00 0.00 C ATOM 682 CG PHE B 25 -7.088 -7.063 -0.287 1.00 0.00 C ATOM 683 CD1 PHE B 25 -7.911 -7.749 -1.212 1.00 0.00 C ATOM 684 CD2 PHE B 25 -6.906 -7.610 1.000 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.532 -8.950 -0.848 1.00 0.00 C ATOM 686 CE2 PHE B 25 -7.533 -8.812 1.352 1.00 0.00 C ATOM 687 CZ PHE B 25 -8.343 -9.480 0.431 1.00 0.00 C ATOM 0 H PHE B 25 -3.786 -6.108 -1.810 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.622 -6.359 -2.731 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.574 -5.539 0.005 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.102 -4.916 -0.587 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.061 -7.345 -2.202 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.280 -7.100 1.717 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.159 -9.468 -1.558 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.389 -9.224 2.340 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.824 -10.407 0.708 1.00 0.00 H new ATOM 697 N TYR B 26 -5.501 -4.316 -3.958 1.00 0.00 N ATOM 698 CA TYR B 26 -5.281 -2.972 -4.561 1.00 0.00 C ATOM 699 C TYR B 26 -6.558 -2.139 -4.394 1.00 0.00 C ATOM 700 O TYR B 26 -6.559 -0.940 -4.593 1.00 0.00 O ATOM 701 CB TYR B 26 -4.921 -3.146 -6.053 1.00 0.00 C ATOM 702 CG TYR B 26 -5.593 -2.056 -6.911 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.981 -2.104 -7.167 1.00 0.00 C ATOM 704 CD2 TYR B 26 -4.835 -0.995 -7.451 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.591 -1.112 -7.946 1.00 0.00 C ATOM 706 CE2 TYR B 26 -5.457 -0.010 -8.229 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.829 -0.069 -8.476 1.00 0.00 C ATOM 708 OH TYR B 26 -7.436 0.905 -9.245 1.00 0.00 O ATOM 0 H TYR B 26 -5.522 -5.090 -4.621 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.461 -2.454 -4.065 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.839 -3.098 -6.178 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.238 -4.131 -6.395 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.575 -2.909 -6.760 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.773 -0.942 -7.264 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.653 -1.154 -8.137 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.872 0.799 -8.640 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.765 1.558 -9.535 1.00 0.00 H new