USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN :FLIP amide:sc= 0.973 F(o=0,f=0.97) 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= 0.00104 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.00463 K(o=0.0046,f=-1.6!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : B 4 GLN : amide:sc= -0.0158 X(o=-0.016,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -16.4! C(o=-16!,f=-20!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.0566 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -3.1! C(o=-5.5!,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 85:sc= 0.38 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -5.291 4.271 0.614 1.00 0.00 N ATOM 30 CA VAL A 3 -5.475 5.124 -0.594 1.00 0.00 C ATOM 31 C VAL A 3 -5.218 6.584 -0.224 1.00 0.00 C ATOM 32 O VAL A 3 -4.390 7.248 -0.814 1.00 0.00 O ATOM 33 CB VAL A 3 -6.906 4.973 -1.113 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.935 5.246 -2.618 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.398 3.549 -0.846 1.00 0.00 C ATOM 0 HA VAL A 3 -4.775 4.815 -1.370 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.554 5.685 -0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.955 5.138 -2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.584 6.260 -2.811 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.287 4.535 -3.129 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.418 3.441 -1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.749 2.838 -1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.378 3.352 0.226 1.00 0.00 H new ATOM 45 N GLU A 4 -5.921 7.091 0.752 1.00 0.00 N ATOM 46 CA GLU A 4 -5.714 8.508 1.159 1.00 0.00 C ATOM 47 C GLU A 4 -4.370 8.641 1.877 1.00 0.00 C ATOM 48 O GLU A 4 -3.840 9.723 2.034 1.00 0.00 O ATOM 49 CB GLU A 4 -6.842 8.939 2.097 1.00 0.00 C ATOM 50 CG GLU A 4 -8.192 8.582 1.472 1.00 0.00 C ATOM 51 CD GLU A 4 -9.319 9.214 2.291 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.144 9.356 3.490 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.336 9.545 1.705 1.00 0.00 O ATOM 0 H GLU A 4 -6.629 6.585 1.284 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.716 9.145 0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.735 8.445 3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.787 10.012 2.280 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.233 8.938 0.443 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.315 7.499 1.440 1.00 0.00 H new ATOM 60 N GLN A 5 -3.813 7.546 2.312 1.00 0.00 N ATOM 61 CA GLN A 5 -2.502 7.609 3.017 1.00 0.00 C ATOM 62 C GLN A 5 -1.376 7.626 1.986 1.00 0.00 C ATOM 63 O GLN A 5 -0.354 8.256 2.175 1.00 0.00 O ATOM 64 CB GLN A 5 -2.349 6.390 3.928 1.00 0.00 C ATOM 65 CG GLN A 5 -1.245 6.655 4.954 1.00 0.00 C ATOM 66 CD GLN A 5 -0.848 5.340 5.628 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.975 5.219 6.921 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -0.416 4.414 4.971 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.208 6.611 2.210 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.456 8.515 3.622 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.290 6.182 4.437 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.105 5.508 3.335 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.379 7.101 4.465 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.592 7.369 5.701 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.317 4.508 3.960 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.153 3.542 5.430 1.00 0.00 H new ATOM 77 N CYS A 6 -1.560 6.943 0.895 1.00 0.00 N ATOM 78 CA CYS A 6 -0.507 6.921 -0.159 1.00 0.00 C ATOM 79 C CYS A 6 -0.917 7.860 -1.288 1.00 0.00 C ATOM 80 O CYS A 6 -0.098 8.343 -2.044 1.00 0.00 O ATOM 81 CB CYS A 6 -0.350 5.498 -0.698 1.00 0.00 C ATOM 82 SG CYS A 6 -0.164 4.349 0.687 1.00 0.00 S ATOM 0 H CYS A 6 -2.395 6.397 0.685 1.00 0.00 H new ATOM 0 HA CYS A 6 0.444 7.247 0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.219 5.226 -1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.519 5.439 -1.353 1.00 0.00 H new ATOM 87 N CYS A 7 -2.186 8.130 -1.397 1.00 0.00 N ATOM 88 CA CYS A 7 -2.670 9.048 -2.463 1.00 0.00 C ATOM 89 C CYS A 7 -2.852 10.442 -1.861 1.00 0.00 C ATOM 90 O CYS A 7 -2.230 11.395 -2.284 1.00 0.00 O ATOM 91 CB CYS A 7 -3.998 8.521 -3.010 1.00 0.00 C ATOM 92 SG CYS A 7 -4.380 9.338 -4.578 1.00 0.00 S ATOM 0 H CYS A 7 -2.913 7.752 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.951 9.102 -3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.940 7.442 -3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.796 8.703 -2.290 1.00 0.00 H new ATOM 97 N THR A 8 -3.673 10.567 -0.853 1.00 0.00 N ATOM 98 CA THR A 8 -3.853 11.899 -0.212 1.00 0.00 C ATOM 99 C THR A 8 -2.539 12.246 0.503 1.00 0.00 C ATOM 100 O THR A 8 -2.235 13.395 0.758 1.00 0.00 O ATOM 101 CB THR A 8 -5.036 11.832 0.778 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.165 12.464 0.192 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.699 12.535 2.099 1.00 0.00 C ATOM 0 H THR A 8 -4.223 9.809 -0.449 1.00 0.00 H new ATOM 0 HA THR A 8 -4.081 12.672 -0.946 1.00 0.00 H new ATOM 0 HB THR A 8 -5.247 10.784 0.991 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.921 12.424 0.814 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.552 12.470 2.774 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.836 12.053 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.469 13.583 1.905 1.00 0.00 H new ATOM 111 N SER A 9 -1.757 11.244 0.809 1.00 0.00 N ATOM 112 CA SER A 9 -0.451 11.472 1.489 1.00 0.00 C ATOM 113 C SER A 9 0.558 10.465 0.933 1.00 0.00 C ATOM 114 O SER A 9 0.502 10.099 -0.224 1.00 0.00 O ATOM 115 CB SER A 9 -0.611 11.261 2.995 1.00 0.00 C ATOM 116 OG SER A 9 0.330 12.073 3.684 1.00 0.00 O ATOM 0 H SER A 9 -1.972 10.266 0.614 1.00 0.00 H new ATOM 0 HA SER A 9 -0.106 12.491 1.312 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.625 11.516 3.304 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.456 10.212 3.246 1.00 0.00 H new ATOM 0 HG SER A 9 0.230 11.942 4.650 1.00 0.00 H new ATOM 122 N ILE A 10 1.472 9.996 1.739 1.00 0.00 N ATOM 123 CA ILE A 10 2.456 9.000 1.225 1.00 0.00 C ATOM 124 C ILE A 10 2.601 7.845 2.208 1.00 0.00 C ATOM 125 O ILE A 10 2.253 7.948 3.368 1.00 0.00 O ATOM 126 CB ILE A 10 3.834 9.635 1.054 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.775 10.778 0.050 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.803 8.576 0.550 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.770 12.096 0.814 1.00 0.00 C ATOM 0 H ILE A 10 1.580 10.255 2.720 1.00 0.00 H new ATOM 0 HA ILE A 10 2.086 8.643 0.264 1.00 0.00 H new ATOM 0 HB ILE A 10 4.166 10.030 2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.631 10.734 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.880 10.694 -0.566 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.791 9.018 0.424 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.859 7.761 1.272 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.454 8.189 -0.407 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.728 12.926 0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.900 12.133 1.470 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.678 12.174 1.411 1.00 0.00 H new ATOM 141 N CYS A 11 3.146 6.751 1.754 1.00 0.00 N ATOM 142 CA CYS A 11 3.356 5.591 2.663 1.00 0.00 C ATOM 143 C CYS A 11 4.645 4.873 2.274 1.00 0.00 C ATOM 144 O CYS A 11 5.164 5.038 1.188 1.00 0.00 O ATOM 145 CB CYS A 11 2.197 4.599 2.560 1.00 0.00 C ATOM 146 SG CYS A 11 0.664 5.469 2.152 1.00 0.00 S ATOM 0 H CYS A 11 3.455 6.610 0.792 1.00 0.00 H new ATOM 0 HA CYS A 11 3.416 5.964 3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.414 3.853 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.081 4.065 3.503 1.00 0.00 H new ATOM 151 N SER A 12 5.152 4.062 3.153 1.00 0.00 N ATOM 152 CA SER A 12 6.397 3.307 2.849 1.00 0.00 C ATOM 153 C SER A 12 6.026 1.850 2.581 1.00 0.00 C ATOM 154 O SER A 12 5.132 1.308 3.201 1.00 0.00 O ATOM 155 CB SER A 12 7.350 3.379 4.043 1.00 0.00 C ATOM 156 OG SER A 12 6.926 2.456 5.037 1.00 0.00 O ATOM 0 H SER A 12 4.756 3.887 4.077 1.00 0.00 H new ATOM 0 HA SER A 12 6.889 3.737 1.977 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.367 3.148 3.726 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.365 4.390 4.451 1.00 0.00 H new ATOM 0 HG SER A 12 7.535 2.498 5.803 1.00 0.00 H new ATOM 162 N LEU A 13 6.691 1.212 1.660 1.00 0.00 N ATOM 163 CA LEU A 13 6.353 -0.207 1.360 1.00 0.00 C ATOM 164 C LEU A 13 6.189 -0.962 2.675 1.00 0.00 C ATOM 165 O LEU A 13 5.341 -1.822 2.809 1.00 0.00 O ATOM 166 CB LEU A 13 7.450 -0.834 0.477 1.00 0.00 C ATOM 167 CG LEU A 13 8.401 -1.724 1.291 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.284 -2.531 0.337 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.287 -0.850 2.177 1.00 0.00 C ATOM 0 H LEU A 13 7.449 1.608 1.105 1.00 0.00 H new ATOM 0 HA LEU A 13 5.416 -0.265 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.987 -1.425 -0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.020 -0.043 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 13 7.817 -2.402 1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.959 -3.163 0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.657 -3.156 -0.299 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.866 -1.850 -0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.961 -1.483 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.870 -0.173 1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.663 -0.270 2.857 1.00 0.00 H new ATOM 181 N TYR A 14 6.974 -0.627 3.652 1.00 0.00 N ATOM 182 CA TYR A 14 6.835 -1.307 4.966 1.00 0.00 C ATOM 183 C TYR A 14 5.370 -1.213 5.370 1.00 0.00 C ATOM 184 O TYR A 14 4.764 -2.168 5.814 1.00 0.00 O ATOM 185 CB TYR A 14 7.708 -0.605 6.008 1.00 0.00 C ATOM 186 CG TYR A 14 8.287 -1.634 6.948 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.437 -2.346 6.583 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.674 -1.878 8.183 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.974 -3.303 7.454 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.210 -2.835 9.054 1.00 0.00 C ATOM 191 CZ TYR A 14 9.360 -3.549 8.689 1.00 0.00 C ATOM 192 OH TYR A 14 9.888 -4.491 9.547 1.00 0.00 O ATOM 0 H TYR A 14 7.703 0.084 3.601 1.00 0.00 H new ATOM 0 HA TYR A 14 7.152 -2.348 4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.509 -0.053 5.516 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.116 0.121 6.565 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.909 -2.157 5.630 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.788 -1.328 8.464 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.861 -3.851 7.173 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.737 -3.023 10.007 1.00 0.00 H new ATOM 0 HH TYR A 14 9.342 -4.536 10.359 1.00 0.00 H new ATOM 202 N GLN A 15 4.789 -0.059 5.183 1.00 0.00 N ATOM 203 CA GLN A 15 3.354 0.127 5.514 1.00 0.00 C ATOM 204 C GLN A 15 2.526 -0.619 4.474 1.00 0.00 C ATOM 205 O GLN A 15 1.418 -1.049 4.726 1.00 0.00 O ATOM 206 CB GLN A 15 3.019 1.618 5.461 1.00 0.00 C ATOM 207 CG GLN A 15 3.574 2.317 6.702 1.00 0.00 C ATOM 208 CD GLN A 15 3.115 3.776 6.717 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.695 4.614 6.055 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.089 4.120 7.448 1.00 0.00 N ATOM 0 H GLN A 15 5.255 0.769 4.811 1.00 0.00 H new ATOM 0 HA GLN A 15 3.137 -0.255 6.511 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.443 2.064 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.939 1.756 5.407 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.231 1.808 7.603 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.663 2.268 6.703 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.601 3.418 8.004 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.776 5.091 7.463 1.00 0.00 H new ATOM 219 N LEU A 16 3.076 -0.781 3.306 1.00 0.00 N ATOM 220 CA LEU A 16 2.362 -1.503 2.229 1.00 0.00 C ATOM 221 C LEU A 16 2.415 -2.997 2.534 1.00 0.00 C ATOM 222 O LEU A 16 1.487 -3.733 2.261 1.00 0.00 O ATOM 223 CB LEU A 16 3.048 -1.208 0.890 1.00 0.00 C ATOM 224 CG LEU A 16 2.926 0.287 0.528 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.648 0.418 -0.968 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.776 0.953 1.301 1.00 0.00 C ATOM 0 H LEU A 16 4.002 -0.438 3.052 1.00 0.00 H new ATOM 0 HA LEU A 16 1.322 -1.181 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.100 -1.488 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.598 -1.815 0.104 1.00 0.00 H new ATOM 0 HG LEU A 16 3.861 0.781 0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.561 1.472 -1.231 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.467 -0.030 -1.531 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.718 -0.095 -1.211 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.714 2.006 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.837 0.458 1.054 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.960 0.868 2.372 1.00 0.00 H new ATOM 238 N GLU A 17 3.491 -3.447 3.118 1.00 0.00 N ATOM 239 CA GLU A 17 3.598 -4.888 3.462 1.00 0.00 C ATOM 240 C GLU A 17 2.543 -5.208 4.515 1.00 0.00 C ATOM 241 O GLU A 17 2.158 -6.346 4.705 1.00 0.00 O ATOM 242 CB GLU A 17 4.992 -5.184 4.020 1.00 0.00 C ATOM 243 CG GLU A 17 6.016 -5.135 2.884 1.00 0.00 C ATOM 244 CD GLU A 17 7.221 -6.003 3.248 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.187 -6.618 4.301 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.158 -6.039 2.467 1.00 0.00 O ATOM 0 H GLU A 17 4.299 -2.878 3.371 1.00 0.00 H new ATOM 0 HA GLU A 17 3.440 -5.499 2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.250 -4.455 4.789 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.005 -6.166 4.494 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.565 -5.490 1.957 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.334 -4.107 2.710 1.00 0.00 H new ATOM 253 N ASN A 18 2.064 -4.204 5.197 1.00 0.00 N ATOM 254 CA ASN A 18 1.023 -4.438 6.235 1.00 0.00 C ATOM 255 C ASN A 18 -0.311 -4.750 5.550 1.00 0.00 C ATOM 256 O ASN A 18 -1.289 -5.077 6.193 1.00 0.00 O ATOM 257 CB ASN A 18 0.872 -3.185 7.101 1.00 0.00 C ATOM 258 CG ASN A 18 0.673 -3.593 8.561 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.537 -4.205 9.157 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.439 -3.279 9.169 1.00 0.00 N ATOM 0 H ASN A 18 2.349 -3.232 5.080 1.00 0.00 H new ATOM 0 HA ASN A 18 1.317 -5.278 6.865 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.757 -2.556 7.006 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.022 -2.594 6.759 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.581 -3.547 10.143 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.165 -2.765 8.670 1.00 0.00 H new ATOM 267 N TYR A 19 -0.356 -4.651 4.248 1.00 0.00 N ATOM 268 CA TYR A 19 -1.623 -4.941 3.518 1.00 0.00 C ATOM 269 C TYR A 19 -1.518 -6.308 2.838 1.00 0.00 C ATOM 270 O TYR A 19 -2.361 -6.685 2.048 1.00 0.00 O ATOM 271 CB TYR A 19 -1.850 -3.865 2.458 1.00 0.00 C ATOM 272 CG TYR A 19 -2.050 -2.528 3.128 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.944 -1.724 3.430 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.342 -2.091 3.448 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.128 -0.482 4.051 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.527 -0.849 4.070 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.420 -0.044 4.370 1.00 0.00 C ATOM 278 OH TYR A 19 -2.603 1.180 4.983 1.00 0.00 O ATOM 0 H TYR A 19 0.431 -4.381 3.658 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.457 -4.947 4.220 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.996 -3.820 1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.722 -4.114 1.853 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.052 -2.062 3.184 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.195 -2.711 3.215 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.275 0.138 4.284 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.523 -0.512 4.318 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.560 1.331 5.133 1.00 0.00 H new ATOM 288 N CYS A 20 -0.486 -7.051 3.135 1.00 0.00 N ATOM 289 CA CYS A 20 -0.323 -8.390 2.503 1.00 0.00 C ATOM 290 C CYS A 20 -1.443 -9.322 2.968 1.00 0.00 C ATOM 291 O CYS A 20 -2.067 -9.098 3.986 1.00 0.00 O ATOM 292 CB CYS A 20 1.031 -8.977 2.905 1.00 0.00 C ATOM 293 SG CYS A 20 2.347 -7.846 2.397 1.00 0.00 S ATOM 0 H CYS A 20 0.251 -6.787 3.789 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.371 -8.287 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.067 -9.134 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.172 -9.951 2.436 1.00 0.00 H new ATOM 352 N ASN B 3 9.122 6.789 1.034 1.00 0.00 N ATOM 353 CA ASN B 3 7.673 7.137 0.962 1.00 0.00 C ATOM 354 C ASN B 3 7.311 7.366 -0.510 1.00 0.00 C ATOM 355 O ASN B 3 8.069 7.953 -1.257 1.00 0.00 O ATOM 356 CB ASN B 3 7.379 8.410 1.779 1.00 0.00 C ATOM 357 CG ASN B 3 8.446 8.611 2.859 1.00 0.00 C ATOM 358 OD1 ASN B 3 8.555 7.822 3.776 1.00 0.00 O ATOM 359 ND2 ASN B 3 9.243 9.642 2.786 1.00 0.00 N ATOM 0 HA ASN B 3 7.078 6.325 1.380 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.354 9.276 1.118 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.395 8.334 2.241 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.958 9.785 3.499 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.151 10.304 2.016 1.00 0.00 H new ATOM 366 N GLN B 4 6.168 6.900 -0.943 1.00 0.00 N ATOM 367 CA GLN B 4 5.782 7.091 -2.372 1.00 0.00 C ATOM 368 C GLN B 4 4.294 7.424 -2.470 1.00 0.00 C ATOM 369 O GLN B 4 3.462 6.786 -1.854 1.00 0.00 O ATOM 370 CB GLN B 4 6.055 5.805 -3.154 1.00 0.00 C ATOM 371 CG GLN B 4 6.639 6.154 -4.524 1.00 0.00 C ATOM 372 CD GLN B 4 8.149 5.908 -4.513 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.928 6.838 -4.581 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.598 4.686 -4.429 1.00 0.00 N ATOM 0 H GLN B 4 5.488 6.398 -0.372 1.00 0.00 H new ATOM 0 HA GLN B 4 6.368 7.910 -2.789 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.749 5.172 -2.602 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.132 5.237 -3.274 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.167 5.548 -5.297 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.431 7.197 -4.765 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.944 3.905 -4.372 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.603 4.511 -4.420 1.00 0.00 H new ATOM 383 N HIS B 5 3.954 8.417 -3.240 1.00 0.00 N ATOM 384 CA HIS B 5 2.522 8.794 -3.386 1.00 0.00 C ATOM 385 C HIS B 5 1.830 7.787 -4.305 1.00 0.00 C ATOM 386 O HIS B 5 2.096 7.732 -5.490 1.00 0.00 O ATOM 387 CB HIS B 5 2.429 10.186 -4.005 1.00 0.00 C ATOM 388 CG HIS B 5 2.350 11.228 -2.924 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.215 11.386 -2.159 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.259 12.160 -2.506 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.460 12.395 -1.311 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.700 12.900 -1.486 1.00 0.00 N ATOM 0 H HIS B 5 4.608 8.986 -3.777 1.00 0.00 H new ATOM 0 HA HIS B 5 2.039 8.794 -2.409 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.298 10.371 -4.636 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.550 10.249 -4.647 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.355 10.841 -2.225 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.252 12.294 -2.909 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.754 12.759 -0.579 1.00 0.00 H new ATOM 400 N LEU B 6 0.945 6.989 -3.777 1.00 0.00 N ATOM 401 CA LEU B 6 0.244 5.990 -4.631 1.00 0.00 C ATOM 402 C LEU B 6 -1.260 6.281 -4.629 1.00 0.00 C ATOM 403 O LEU B 6 -1.722 7.189 -3.974 1.00 0.00 O ATOM 404 CB LEU B 6 0.499 4.586 -4.084 1.00 0.00 C ATOM 405 CG LEU B 6 2.000 4.352 -3.912 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.227 2.954 -3.345 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.698 4.454 -5.265 1.00 0.00 C ATOM 0 H LEU B 6 0.677 6.985 -2.793 1.00 0.00 H new ATOM 0 HA LEU B 6 0.621 6.054 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -0.008 4.463 -3.127 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.083 3.842 -4.763 1.00 0.00 H new ATOM 0 HG LEU B 6 2.405 5.104 -3.235 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.296 2.781 -3.220 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.730 2.868 -2.379 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.817 2.212 -4.031 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.767 4.286 -5.136 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.292 3.702 -5.942 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.534 5.446 -5.685 1.00 0.00 H new ATOM 419 N CYS B 7 -2.028 5.519 -5.358 1.00 0.00 N ATOM 420 CA CYS B 7 -3.498 5.764 -5.394 1.00 0.00 C ATOM 421 C CYS B 7 -4.226 4.519 -5.902 1.00 0.00 C ATOM 422 O CYS B 7 -4.942 3.862 -5.174 1.00 0.00 O ATOM 423 CB CYS B 7 -3.792 6.940 -6.328 1.00 0.00 C ATOM 424 SG CYS B 7 -5.208 7.877 -5.700 1.00 0.00 S ATOM 0 H CYS B 7 -1.703 4.739 -5.929 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.846 5.994 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.918 7.587 -6.400 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.002 6.575 -7.333 1.00 0.00 H new ATOM 429 N GLY B 8 -4.058 4.206 -7.151 1.00 0.00 N ATOM 430 CA GLY B 8 -4.750 3.016 -7.727 1.00 0.00 C ATOM 431 C GLY B 8 -3.730 1.967 -8.185 1.00 0.00 C ATOM 432 O GLY B 8 -3.247 1.175 -7.401 1.00 0.00 O ATOM 0 H GLY B 8 -3.469 4.722 -7.805 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.417 2.581 -6.983 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.369 3.322 -8.571 1.00 0.00 H new ATOM 436 N SER B 9 -3.409 1.949 -9.453 1.00 0.00 N ATOM 437 CA SER B 9 -2.432 0.943 -9.965 1.00 0.00 C ATOM 438 C SER B 9 -1.174 0.980 -9.108 1.00 0.00 C ATOM 439 O SER B 9 -0.729 -0.020 -8.585 1.00 0.00 O ATOM 440 CB SER B 9 -2.074 1.271 -11.414 1.00 0.00 C ATOM 441 OG SER B 9 -0.694 1.005 -11.632 1.00 0.00 O ATOM 0 H SER B 9 -3.781 2.588 -10.156 1.00 0.00 H new ATOM 0 HA SER B 9 -2.875 -0.052 -9.919 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.682 0.675 -12.094 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.292 2.318 -11.626 1.00 0.00 H new ATOM 0 HG SER B 9 -0.464 1.213 -12.561 1.00 0.00 H new ATOM 447 N HIS B 10 -0.603 2.135 -8.967 1.00 0.00 N ATOM 448 CA HIS B 10 0.641 2.271 -8.145 1.00 0.00 C ATOM 449 C HIS B 10 0.377 1.935 -6.670 1.00 0.00 C ATOM 450 O HIS B 10 1.275 1.991 -5.855 1.00 0.00 O ATOM 451 CB HIS B 10 1.206 3.696 -8.232 1.00 0.00 C ATOM 452 CG HIS B 10 0.121 4.698 -8.530 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.194 4.751 -8.154 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.373 5.814 -9.300 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.761 5.893 -8.681 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.774 6.504 -9.368 1.00 0.00 N flip ATOM 0 H HIS B 10 -0.940 3.002 -9.385 1.00 0.00 H new ATOM 0 HA HIS B 10 1.366 1.565 -8.550 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.694 3.954 -7.292 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.968 3.740 -9.010 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.313 6.081 -9.760 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.782 6.228 -8.567 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.886 7.381 -9.876 1.00 0.00 H new ATOM 464 N LEU B 11 -0.817 1.549 -6.312 1.00 0.00 N ATOM 465 CA LEU B 11 -1.074 1.179 -4.898 1.00 0.00 C ATOM 466 C LEU B 11 -1.156 -0.323 -4.866 1.00 0.00 C ATOM 467 O LEU B 11 -0.564 -0.990 -4.041 1.00 0.00 O ATOM 468 CB LEU B 11 -2.398 1.774 -4.415 1.00 0.00 C ATOM 469 CG LEU B 11 -2.117 2.997 -3.551 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.424 3.512 -2.956 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.168 2.604 -2.420 1.00 0.00 C ATOM 0 H LEU B 11 -1.620 1.475 -6.936 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.286 1.559 -4.248 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.017 2.052 -5.268 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.956 1.032 -3.844 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.663 3.778 -4.160 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.223 4.387 -2.338 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.107 3.785 -3.760 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.877 2.732 -2.344 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.963 3.475 -1.798 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.629 1.825 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.234 2.231 -2.841 1.00 0.00 H new ATOM 483 N VAL B 12 -1.855 -0.851 -5.813 1.00 0.00 N ATOM 484 CA VAL B 12 -1.963 -2.309 -5.928 1.00 0.00 C ATOM 485 C VAL B 12 -0.638 -2.785 -6.488 1.00 0.00 C ATOM 486 O VAL B 12 -0.136 -3.842 -6.159 1.00 0.00 O ATOM 487 CB VAL B 12 -3.097 -2.650 -6.898 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.289 -1.730 -6.633 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.611 -2.453 -8.339 1.00 0.00 C ATOM 0 H VAL B 12 -2.363 -0.323 -6.522 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.178 -2.783 -4.970 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.400 -3.687 -6.754 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.097 -1.973 -7.324 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.634 -1.868 -5.608 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.987 -0.693 -6.778 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.417 -2.695 -9.031 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.309 -1.416 -8.483 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.761 -3.108 -8.529 1.00 0.00 H new ATOM 499 N GLU B 13 -0.062 -1.971 -7.323 1.00 0.00 N ATOM 500 CA GLU B 13 1.244 -2.316 -7.906 1.00 0.00 C ATOM 501 C GLU B 13 2.270 -2.187 -6.792 1.00 0.00 C ATOM 502 O GLU B 13 3.203 -2.959 -6.684 1.00 0.00 O ATOM 503 CB GLU B 13 1.581 -1.356 -9.049 1.00 0.00 C ATOM 504 CG GLU B 13 0.745 -1.715 -10.279 1.00 0.00 C ATOM 505 CD GLU B 13 1.605 -1.582 -11.537 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.817 -1.556 -11.402 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.036 -1.507 -12.614 1.00 0.00 O ATOM 0 H GLU B 13 -0.449 -1.077 -7.624 1.00 0.00 H new ATOM 0 HA GLU B 13 1.236 -3.327 -8.314 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.380 -0.328 -8.746 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.643 -1.416 -9.288 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.367 -2.733 -10.190 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.122 -1.058 -10.347 1.00 0.00 H new ATOM 514 N ALA B 14 2.069 -1.221 -5.937 1.00 0.00 N ATOM 515 CA ALA B 14 2.987 -1.029 -4.791 1.00 0.00 C ATOM 516 C ALA B 14 2.777 -2.194 -3.825 1.00 0.00 C ATOM 517 O ALA B 14 3.709 -2.866 -3.434 1.00 0.00 O ATOM 518 CB ALA B 14 2.651 0.288 -4.091 1.00 0.00 C ATOM 0 H ALA B 14 1.299 -0.553 -5.989 1.00 0.00 H new ATOM 0 HA ALA B 14 4.024 -0.996 -5.126 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.325 0.433 -3.246 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.767 1.113 -4.794 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.622 0.258 -3.733 1.00 0.00 H new ATOM 524 N LEU B 15 1.548 -2.450 -3.455 1.00 0.00 N ATOM 525 CA LEU B 15 1.275 -3.586 -2.534 1.00 0.00 C ATOM 526 C LEU B 15 1.718 -4.874 -3.214 1.00 0.00 C ATOM 527 O LEU B 15 2.276 -5.761 -2.602 1.00 0.00 O ATOM 528 CB LEU B 15 -0.227 -3.667 -2.228 1.00 0.00 C ATOM 529 CG LEU B 15 -0.718 -2.453 -1.412 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.602 -2.950 -0.274 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.444 -1.670 -0.794 1.00 0.00 C ATOM 0 H LEU B 15 0.727 -1.922 -3.751 1.00 0.00 H new ATOM 0 HA LEU B 15 1.818 -3.440 -1.600 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.785 -3.725 -3.163 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.435 -4.583 -1.675 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.261 -1.796 -2.091 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.955 -2.100 0.310 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.456 -3.488 -0.685 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.028 -3.618 0.368 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.053 -0.824 -0.229 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.009 -2.322 -0.128 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.099 -1.306 -1.585 1.00 0.00 H new ATOM 543 N TYR B 16 1.475 -4.981 -4.486 1.00 0.00 N ATOM 544 CA TYR B 16 1.891 -6.210 -5.214 1.00 0.00 C ATOM 545 C TYR B 16 3.417 -6.299 -5.204 1.00 0.00 C ATOM 546 O TYR B 16 3.991 -7.357 -5.373 1.00 0.00 O ATOM 547 CB TYR B 16 1.388 -6.155 -6.659 1.00 0.00 C ATOM 548 CG TYR B 16 2.051 -7.246 -7.463 1.00 0.00 C ATOM 549 CD1 TYR B 16 3.305 -7.020 -8.045 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.416 -8.484 -7.623 1.00 0.00 C ATOM 551 CE1 TYR B 16 3.925 -8.032 -8.789 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.035 -9.498 -8.368 1.00 0.00 C ATOM 553 CZ TYR B 16 3.291 -9.272 -8.950 1.00 0.00 C ATOM 554 OH TYR B 16 3.901 -10.270 -9.683 1.00 0.00 O ATOM 0 H TYR B 16 1.008 -4.274 -5.054 1.00 0.00 H new ATOM 0 HA TYR B 16 1.466 -7.087 -4.725 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.305 -6.277 -6.684 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.609 -5.181 -7.096 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.794 -6.065 -7.920 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.450 -8.658 -7.173 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.891 -7.857 -9.239 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.545 -10.452 -8.494 1.00 0.00 H new ATOM 0 HH TYR B 16 3.327 -11.064 -9.695 1.00 0.00 H new ATOM 564 N LEU B 17 4.075 -5.195 -4.998 1.00 0.00 N ATOM 565 CA LEU B 17 5.563 -5.211 -4.963 1.00 0.00 C ATOM 566 C LEU B 17 6.021 -5.358 -3.516 1.00 0.00 C ATOM 567 O LEU B 17 7.034 -5.967 -3.231 1.00 0.00 O ATOM 568 CB LEU B 17 6.109 -3.907 -5.548 1.00 0.00 C ATOM 569 CG LEU B 17 7.334 -4.217 -6.408 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.688 -2.994 -7.256 1.00 0.00 C ATOM 571 CD2 LEU B 17 8.516 -4.569 -5.502 1.00 0.00 C ATOM 0 H LEU B 17 3.647 -4.281 -4.852 1.00 0.00 H new ATOM 0 HA LEU B 17 5.936 -6.047 -5.555 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.344 -3.415 -6.148 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.377 -3.219 -4.746 1.00 0.00 H new ATOM 0 HG LEU B 17 7.113 -5.060 -7.063 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.562 -3.217 -7.869 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.846 -2.743 -7.902 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.909 -2.150 -6.603 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.390 -4.790 -6.114 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.736 -3.726 -4.847 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.265 -5.442 -4.899 1.00 0.00 H new ATOM 583 N VAL B 18 5.276 -4.814 -2.599 1.00 0.00 N ATOM 584 CA VAL B 18 5.658 -4.933 -1.168 1.00 0.00 C ATOM 585 C VAL B 18 5.326 -6.342 -0.682 1.00 0.00 C ATOM 586 O VAL B 18 6.069 -6.949 0.064 1.00 0.00 O ATOM 587 CB VAL B 18 4.887 -3.896 -0.344 1.00 0.00 C ATOM 588 CG1 VAL B 18 4.803 -2.583 -1.126 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.470 -4.402 -0.058 1.00 0.00 C ATOM 0 H VAL B 18 4.418 -4.292 -2.779 1.00 0.00 H new ATOM 0 HA VAL B 18 6.726 -4.752 -1.051 1.00 0.00 H new ATOM 0 HB VAL B 18 5.409 -3.733 0.599 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.255 -1.845 -0.540 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.809 -2.213 -1.325 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.286 -2.754 -2.070 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.930 -3.659 0.528 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.947 -4.572 -0.999 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.523 -5.336 0.501 1.00 0.00 H new ATOM 599 N CYS B 19 4.212 -6.864 -1.106 1.00 0.00 N ATOM 600 CA CYS B 19 3.818 -8.235 -0.679 1.00 0.00 C ATOM 601 C CYS B 19 4.328 -9.252 -1.702 1.00 0.00 C ATOM 602 O CYS B 19 4.357 -10.440 -1.450 1.00 0.00 O ATOM 603 CB CYS B 19 2.295 -8.319 -0.586 1.00 0.00 C ATOM 604 SG CYS B 19 1.706 -7.114 0.628 1.00 0.00 S ATOM 0 H CYS B 19 3.554 -6.400 -1.732 1.00 0.00 H new ATOM 0 HA CYS B 19 4.253 -8.454 0.296 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.848 -8.120 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.991 -9.325 -0.295 1.00 0.00 H new ATOM 609 N GLY B 20 4.736 -8.794 -2.853 1.00 0.00 N ATOM 610 CA GLY B 20 5.247 -9.734 -3.891 1.00 0.00 C ATOM 611 C GLY B 20 4.151 -10.734 -4.267 1.00 0.00 C ATOM 612 O GLY B 20 3.049 -10.360 -4.619 1.00 0.00 O ATOM 0 H GLY B 20 4.738 -7.810 -3.120 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.564 -9.179 -4.774 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.123 -10.264 -3.516 1.00 0.00 H new ATOM 616 N GLU B 21 4.445 -12.003 -4.198 1.00 0.00 N ATOM 617 CA GLU B 21 3.422 -13.026 -4.554 1.00 0.00 C ATOM 618 C GLU B 21 2.341 -13.072 -3.473 1.00 0.00 C ATOM 619 O GLU B 21 1.184 -13.313 -3.749 1.00 0.00 O ATOM 620 CB GLU B 21 4.090 -14.398 -4.668 1.00 0.00 C ATOM 621 CG GLU B 21 3.517 -15.147 -5.873 1.00 0.00 C ATOM 622 CD GLU B 21 4.598 -15.294 -6.946 1.00 0.00 C ATOM 623 OE1 GLU B 21 5.755 -15.418 -6.579 1.00 0.00 O ATOM 624 OE2 GLU B 21 4.251 -15.280 -8.115 1.00 0.00 O ATOM 0 H GLU B 21 5.350 -12.376 -3.910 1.00 0.00 H new ATOM 0 HA GLU B 21 2.966 -12.763 -5.508 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.168 -14.281 -4.778 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.923 -14.972 -3.757 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.158 -16.130 -5.566 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.661 -14.607 -6.276 1.00 0.00 H new ATOM 631 N ARG B 22 2.710 -12.843 -2.243 1.00 0.00 N ATOM 632 CA ARG B 22 1.700 -12.873 -1.148 1.00 0.00 C ATOM 633 C ARG B 22 0.486 -12.041 -1.557 1.00 0.00 C ATOM 634 O ARG B 22 -0.617 -12.258 -1.097 1.00 0.00 O ATOM 635 CB ARG B 22 2.310 -12.292 0.130 1.00 0.00 C ATOM 636 CG ARG B 22 3.181 -13.350 0.808 1.00 0.00 C ATOM 637 CD ARG B 22 4.617 -12.837 0.917 1.00 0.00 C ATOM 638 NE ARG B 22 5.470 -13.528 -0.090 1.00 0.00 N ATOM 639 CZ ARG B 22 6.202 -14.548 0.265 1.00 0.00 C ATOM 640 NH1 ARG B 22 7.081 -14.420 1.221 1.00 0.00 N ATOM 641 NH2 ARG B 22 6.055 -15.697 -0.336 1.00 0.00 N ATOM 0 H ARG B 22 3.665 -12.637 -1.949 1.00 0.00 H new ATOM 0 HA ARG B 22 1.393 -13.903 -0.965 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.908 -11.412 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.520 -11.968 0.807 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.789 -13.578 1.799 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.157 -14.277 0.235 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.643 -11.760 0.753 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.003 -13.016 1.920 1.00 0.00 H new ATOM 0 HE ARG B 22 5.482 -13.204 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG B 22 7.196 -13.522 1.691 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.653 -15.218 1.498 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.368 -15.798 -1.083 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.627 -16.495 -0.059 1.00 0.00 H new ATOM 655 N GLY B 23 0.686 -11.090 -2.422 1.00 0.00 N ATOM 656 CA GLY B 23 -0.448 -10.235 -2.871 1.00 0.00 C ATOM 657 C GLY B 23 -1.001 -9.453 -1.680 1.00 0.00 C ATOM 658 O GLY B 23 -0.390 -9.383 -0.632 1.00 0.00 O ATOM 0 H GLY B 23 1.589 -10.866 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.113 -9.547 -3.647 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.232 -10.853 -3.309 1.00 0.00 H new ATOM 662 N PHE B 24 -2.151 -8.856 -1.833 1.00 0.00 N ATOM 663 CA PHE B 24 -2.741 -8.070 -0.713 1.00 0.00 C ATOM 664 C PHE B 24 -4.255 -7.963 -0.905 1.00 0.00 C ATOM 665 O PHE B 24 -4.820 -8.557 -1.803 1.00 0.00 O ATOM 666 CB PHE B 24 -2.133 -6.666 -0.704 1.00 0.00 C ATOM 667 CG PHE B 24 -2.153 -6.102 -2.106 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.327 -6.652 -3.095 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.000 -5.030 -2.419 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.347 -6.133 -4.395 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.020 -4.510 -3.720 1.00 0.00 C ATOM 672 CZ PHE B 24 -2.193 -5.061 -4.708 1.00 0.00 C ATOM 0 H PHE B 24 -2.708 -8.879 -2.687 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.528 -8.569 0.232 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.695 -6.018 -0.031 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.110 -6.703 -0.329 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.674 -7.478 -2.854 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.637 -4.605 -1.658 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.710 -6.559 -5.156 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.673 -3.684 -3.961 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.208 -4.659 -5.710 1.00 0.00 H new ATOM 682 N PHE B 25 -4.916 -7.206 -0.073 1.00 0.00 N ATOM 683 CA PHE B 25 -6.390 -7.055 -0.214 1.00 0.00 C ATOM 684 C PHE B 25 -6.703 -5.652 -0.729 1.00 0.00 C ATOM 685 O PHE B 25 -7.640 -5.446 -1.475 1.00 0.00 O ATOM 686 CB PHE B 25 -7.063 -7.266 1.145 1.00 0.00 C ATOM 687 CG PHE B 25 -8.533 -7.543 0.941 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.395 -6.508 0.559 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.035 -8.838 1.133 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.760 -6.766 0.368 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.399 -9.096 0.943 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.261 -8.060 0.560 1.00 0.00 C ATOM 0 H PHE B 25 -4.498 -6.686 0.698 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.767 -7.797 -0.918 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.594 -8.099 1.669 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.932 -6.382 1.769 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.008 -5.510 0.411 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.370 -9.637 1.427 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.425 -5.968 0.073 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.786 -10.093 1.092 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.312 -8.259 0.413 1.00 0.00 H new ATOM 702 N TYR B 26 -5.916 -4.692 -0.340 1.00 0.00 N ATOM 703 CA TYR B 26 -6.146 -3.292 -0.801 1.00 0.00 C ATOM 704 C TYR B 26 -7.564 -2.853 -0.424 1.00 0.00 C ATOM 705 O TYR B 26 -8.541 -3.388 -0.909 1.00 0.00 O ATOM 706 CB TYR B 26 -5.971 -3.222 -2.319 1.00 0.00 C ATOM 707 CG TYR B 26 -6.001 -1.781 -2.765 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.038 -0.876 -2.292 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.993 -1.345 -3.652 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.071 0.462 -2.707 1.00 0.00 C ATOM 711 CE2 TYR B 26 -7.026 -0.009 -4.067 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.066 0.895 -3.595 1.00 0.00 C ATOM 713 OH TYR B 26 -6.099 2.212 -4.003 1.00 0.00 O ATOM 0 H TYR B 26 -5.117 -4.815 0.282 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.426 -2.628 -0.322 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.027 -3.683 -2.608 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.764 -3.783 -2.813 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.272 -1.211 -1.608 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.734 -2.041 -4.016 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.331 1.159 -2.343 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.792 0.325 -4.751 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.496 2.333 -4.766 1.00 0.00 H new