USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 311 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 K(o=0,f=-0.9) USER MOD Single : A 8 THR OG1 : rot 74:sc= -2.42! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.271 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.587 K(o=-0.59,f=-1.7) USER MOD Single : A 18 ASN : amide:sc= -0.0387 X(o=-0.039,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -1.24! USER MOD Single : B 4 GLN : amide:sc=-0.00027 X(o=-0.00027,f=-0.39) USER MOD Single : B 5 HIS : no HE2:sc= -5! C(o=-5!,f=-9.2!) USER MOD Single : B 9 SER OG : rot 0:sc= 1.29 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.0406 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.351 4.309 0.981 1.00 0.00 N ATOM 11 CA ILE A 2 -4.073 3.905 0.330 1.00 0.00 C ATOM 12 C ILE A 2 -3.914 4.661 -0.988 1.00 0.00 C ATOM 13 O ILE A 2 -2.871 5.208 -1.277 1.00 0.00 O ATOM 14 CB ILE A 2 -4.090 2.402 0.059 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.776 1.990 -0.610 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.255 2.069 -0.867 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.841 0.510 -0.993 1.00 0.00 C ATOM 0 HA ILE A 2 -3.238 4.143 0.989 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.204 1.863 1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.601 2.599 -1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.940 2.165 0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.270 0.997 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.192 2.365 -0.394 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.138 2.607 -1.807 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.906 0.216 -1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.997 -0.091 -0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.667 0.349 -1.686 1.00 0.00 H new ATOM 29 N VAL A 3 -4.942 4.694 -1.790 1.00 0.00 N ATOM 30 CA VAL A 3 -4.849 5.414 -3.090 1.00 0.00 C ATOM 31 C VAL A 3 -4.807 6.922 -2.833 1.00 0.00 C ATOM 32 O VAL A 3 -4.173 7.666 -3.555 1.00 0.00 O ATOM 33 CB VAL A 3 -6.067 5.075 -3.952 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.000 5.859 -5.264 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.074 3.574 -4.255 1.00 0.00 C ATOM 0 H VAL A 3 -5.842 4.253 -1.601 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.942 5.108 -3.611 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.977 5.343 -3.416 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.868 5.617 -5.877 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.994 6.928 -5.049 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.090 5.592 -5.801 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.941 3.331 -4.869 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.163 3.307 -4.791 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.123 3.014 -3.321 1.00 0.00 H new ATOM 45 N GLU A 4 -5.474 7.380 -1.810 1.00 0.00 N ATOM 46 CA GLU A 4 -5.467 8.839 -1.508 1.00 0.00 C ATOM 47 C GLU A 4 -4.066 9.256 -1.060 1.00 0.00 C ATOM 48 O GLU A 4 -3.595 10.330 -1.379 1.00 0.00 O ATOM 49 CB GLU A 4 -6.469 9.135 -0.388 1.00 0.00 C ATOM 50 CG GLU A 4 -7.870 9.291 -0.982 1.00 0.00 C ATOM 51 CD GLU A 4 -8.531 10.543 -0.404 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.345 10.800 0.773 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.215 11.226 -1.149 1.00 0.00 O ATOM 0 H GLU A 4 -6.024 6.807 -1.170 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.747 9.397 -2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.461 8.327 0.344 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.183 10.045 0.139 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.810 9.366 -2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.473 8.411 -0.756 1.00 0.00 H new ATOM 60 N GLN A 5 -3.395 8.416 -0.320 1.00 0.00 N ATOM 61 CA GLN A 5 -2.024 8.765 0.148 1.00 0.00 C ATOM 62 C GLN A 5 -1.000 8.308 -0.892 1.00 0.00 C ATOM 63 O GLN A 5 0.069 8.874 -1.016 1.00 0.00 O ATOM 64 CB GLN A 5 -1.748 8.065 1.479 1.00 0.00 C ATOM 65 CG GLN A 5 -2.650 8.658 2.563 1.00 0.00 C ATOM 66 CD GLN A 5 -2.322 8.014 3.910 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.912 6.872 3.968 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.485 8.704 5.006 1.00 0.00 N ATOM 0 H GLN A 5 -3.737 7.503 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.948 9.844 0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.931 6.995 1.384 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.701 8.186 1.756 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.507 9.737 2.620 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.697 8.488 2.312 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.829 9.663 4.958 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.268 8.284 5.910 1.00 0.00 H new ATOM 77 N CYS A 6 -1.319 7.293 -1.644 1.00 0.00 N ATOM 78 CA CYS A 6 -0.368 6.804 -2.678 1.00 0.00 C ATOM 79 C CYS A 6 -0.644 7.527 -3.995 1.00 0.00 C ATOM 80 O CYS A 6 0.254 8.025 -4.644 1.00 0.00 O ATOM 81 CB CYS A 6 -0.557 5.299 -2.877 1.00 0.00 C ATOM 82 SG CYS A 6 0.181 4.404 -1.489 1.00 0.00 S ATOM 0 H CYS A 6 -2.199 6.780 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 6 0.655 7.001 -2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.618 5.063 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.094 4.985 -3.812 1.00 0.00 H new ATOM 87 N CYS A 7 -1.883 7.576 -4.400 1.00 0.00 N ATOM 88 CA CYS A 7 -2.221 8.251 -5.679 1.00 0.00 C ATOM 89 C CYS A 7 -2.538 9.728 -5.430 1.00 0.00 C ATOM 90 O CYS A 7 -3.412 10.297 -6.055 1.00 0.00 O ATOM 91 CB CYS A 7 -3.442 7.571 -6.301 1.00 0.00 C ATOM 92 SG CYS A 7 -3.798 8.320 -7.909 1.00 0.00 S ATOM 0 H CYS A 7 -2.676 7.176 -3.898 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.369 8.179 -6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.256 6.503 -6.419 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.304 7.674 -5.642 1.00 0.00 H new ATOM 97 N THR A 8 -1.837 10.362 -4.530 1.00 0.00 N ATOM 98 CA THR A 8 -2.111 11.801 -4.262 1.00 0.00 C ATOM 99 C THR A 8 -0.986 12.385 -3.407 1.00 0.00 C ATOM 100 O THR A 8 -0.560 13.504 -3.608 1.00 0.00 O ATOM 101 CB THR A 8 -3.440 11.940 -3.518 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.209 10.759 -3.700 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.210 13.142 -4.066 1.00 0.00 C ATOM 0 H THR A 8 -1.090 9.948 -3.972 1.00 0.00 H new ATOM 0 HA THR A 8 -2.167 12.340 -5.208 1.00 0.00 H new ATOM 0 HB THR A 8 -3.248 12.088 -2.455 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.834 10.037 -3.154 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.157 13.240 -3.535 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.619 14.047 -3.925 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.403 12.997 -5.129 1.00 0.00 H new ATOM 111 N SER A 9 -0.503 11.638 -2.454 1.00 0.00 N ATOM 112 CA SER A 9 0.591 12.157 -1.592 1.00 0.00 C ATOM 113 C SER A 9 1.825 11.256 -1.733 1.00 0.00 C ATOM 114 O SER A 9 2.486 11.262 -2.753 1.00 0.00 O ATOM 115 CB SER A 9 0.120 12.185 -0.136 1.00 0.00 C ATOM 116 OG SER A 9 -0.941 13.121 -0.005 1.00 0.00 O ATOM 0 H SER A 9 -0.819 10.693 -2.236 1.00 0.00 H new ATOM 0 HA SER A 9 0.855 13.169 -1.900 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.214 11.194 0.170 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.946 12.459 0.520 1.00 0.00 H new ATOM 0 HG SER A 9 -1.247 13.141 0.926 1.00 0.00 H new ATOM 122 N ILE A 10 2.146 10.485 -0.726 1.00 0.00 N ATOM 123 CA ILE A 10 3.341 9.601 -0.821 1.00 0.00 C ATOM 124 C ILE A 10 3.192 8.439 0.167 1.00 0.00 C ATOM 125 O ILE A 10 2.643 8.596 1.240 1.00 0.00 O ATOM 126 CB ILE A 10 4.591 10.414 -0.466 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.938 11.348 -1.626 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.766 9.475 -0.203 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.128 10.525 -2.898 1.00 0.00 C ATOM 0 H ILE A 10 1.633 10.431 0.154 1.00 0.00 H new ATOM 0 HA ILE A 10 3.431 9.207 -1.833 1.00 0.00 H new ATOM 0 HB ILE A 10 4.393 11.000 0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.143 12.080 -1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.848 11.905 -1.400 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.650 10.060 0.049 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.522 8.811 0.626 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.965 8.882 -1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.375 11.188 -3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.937 9.810 -2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.207 9.988 -3.125 1.00 0.00 H new ATOM 141 N CYS A 11 3.678 7.278 -0.179 1.00 0.00 N ATOM 142 CA CYS A 11 3.562 6.121 0.758 1.00 0.00 C ATOM 143 C CYS A 11 4.763 5.192 0.581 1.00 0.00 C ATOM 144 O CYS A 11 5.552 5.345 -0.329 1.00 0.00 O ATOM 145 CB CYS A 11 2.270 5.353 0.473 1.00 0.00 C ATOM 146 SG CYS A 11 2.033 5.195 -1.313 1.00 0.00 S ATOM 0 H CYS A 11 4.147 7.080 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 11 3.541 6.490 1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.314 4.365 0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.421 5.873 0.917 1.00 0.00 H new ATOM 151 N SER A 12 4.911 4.226 1.451 1.00 0.00 N ATOM 152 CA SER A 12 6.065 3.292 1.337 1.00 0.00 C ATOM 153 C SER A 12 5.564 1.848 1.317 1.00 0.00 C ATOM 154 O SER A 12 4.428 1.568 1.648 1.00 0.00 O ATOM 155 CB SER A 12 6.999 3.489 2.531 1.00 0.00 C ATOM 156 OG SER A 12 7.549 2.234 2.909 1.00 0.00 O ATOM 0 H SER A 12 4.282 4.046 2.234 1.00 0.00 H new ATOM 0 HA SER A 12 6.604 3.498 0.412 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.797 4.186 2.272 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.453 3.926 3.367 1.00 0.00 H new ATOM 0 HG SER A 12 8.150 2.357 3.673 1.00 0.00 H new ATOM 162 N LEU A 13 6.405 0.931 0.929 1.00 0.00 N ATOM 163 CA LEU A 13 5.982 -0.494 0.883 1.00 0.00 C ATOM 164 C LEU A 13 5.482 -0.917 2.263 1.00 0.00 C ATOM 165 O LEU A 13 4.720 -1.853 2.400 1.00 0.00 O ATOM 166 CB LEU A 13 7.170 -1.370 0.481 1.00 0.00 C ATOM 167 CG LEU A 13 7.890 -0.734 -0.705 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.352 -0.471 -0.337 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.833 -1.683 -1.902 1.00 0.00 C ATOM 0 H LEU A 13 7.368 1.108 0.642 1.00 0.00 H new ATOM 0 HA LEU A 13 5.183 -0.612 0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.856 -1.479 1.321 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.826 -2.370 0.218 1.00 0.00 H new ATOM 0 HG LEU A 13 7.404 0.208 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.865 -0.017 -1.185 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.396 0.204 0.518 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.838 -1.413 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.347 -1.230 -2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.319 -2.624 -1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.793 -1.872 -2.167 1.00 0.00 H new ATOM 181 N TYR A 14 5.905 -0.235 3.290 1.00 0.00 N ATOM 182 CA TYR A 14 5.453 -0.599 4.659 1.00 0.00 C ATOM 183 C TYR A 14 3.930 -0.523 4.718 1.00 0.00 C ATOM 184 O TYR A 14 3.262 -1.490 5.027 1.00 0.00 O ATOM 185 CB TYR A 14 6.055 0.377 5.676 1.00 0.00 C ATOM 186 CG TYR A 14 6.862 -0.381 6.707 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.242 -0.851 7.873 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.227 -0.614 6.496 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.989 -1.555 8.827 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.973 -1.317 7.451 1.00 0.00 C ATOM 191 CZ TYR A 14 8.356 -1.789 8.616 1.00 0.00 C ATOM 192 OH TYR A 14 9.090 -2.482 9.556 1.00 0.00 O ATOM 0 H TYR A 14 6.544 0.558 3.240 1.00 0.00 H new ATOM 0 HA TYR A 14 5.780 -1.611 4.896 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.690 1.101 5.165 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.261 0.940 6.166 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.190 -0.671 8.036 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.704 -0.252 5.597 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.512 -1.918 9.725 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.026 -1.495 7.288 1.00 0.00 H new ATOM 0 HH TYR A 14 10.019 -2.557 9.255 1.00 0.00 H new ATOM 202 N GLN A 15 3.372 0.614 4.414 1.00 0.00 N ATOM 203 CA GLN A 15 1.875 0.726 4.451 1.00 0.00 C ATOM 204 C GLN A 15 1.297 -0.101 3.305 1.00 0.00 C ATOM 205 O GLN A 15 0.202 -0.621 3.386 1.00 0.00 O ATOM 206 CB GLN A 15 1.405 2.190 4.308 1.00 0.00 C ATOM 207 CG GLN A 15 1.835 3.010 5.532 1.00 0.00 C ATOM 208 CD GLN A 15 1.639 2.187 6.809 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.520 1.456 7.215 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.511 2.275 7.459 1.00 0.00 N ATOM 0 H GLN A 15 3.871 1.462 4.145 1.00 0.00 H new ATOM 0 HA GLN A 15 1.526 0.357 5.416 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.826 2.627 3.403 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.321 2.222 4.203 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.880 3.303 5.435 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.251 3.929 5.588 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.228 2.889 7.117 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.368 1.730 8.309 1.00 0.00 H new ATOM 219 N LEU A 16 2.027 -0.223 2.229 1.00 0.00 N ATOM 220 CA LEU A 16 1.529 -1.005 1.073 1.00 0.00 C ATOM 221 C LEU A 16 1.606 -2.503 1.367 1.00 0.00 C ATOM 222 O LEU A 16 0.791 -3.271 0.897 1.00 0.00 O ATOM 223 CB LEU A 16 2.381 -0.679 -0.150 1.00 0.00 C ATOM 224 CG LEU A 16 1.497 -0.040 -1.216 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.660 1.078 -0.593 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.373 0.535 -2.332 1.00 0.00 C ATOM 0 H LEU A 16 2.952 0.190 2.105 1.00 0.00 H new ATOM 0 HA LEU A 16 0.488 -0.742 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.189 -0.001 0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.844 -1.586 -0.539 1.00 0.00 H new ATOM 0 HG LEU A 16 0.832 -0.797 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.030 1.531 -1.359 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.031 0.665 0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.321 1.836 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.740 0.991 -3.093 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.042 1.289 -1.917 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.961 -0.265 -2.781 1.00 0.00 H new ATOM 238 N GLU A 17 2.567 -2.938 2.138 1.00 0.00 N ATOM 239 CA GLU A 17 2.648 -4.396 2.433 1.00 0.00 C ATOM 240 C GLU A 17 1.609 -4.747 3.497 1.00 0.00 C ATOM 241 O GLU A 17 1.342 -5.902 3.761 1.00 0.00 O ATOM 242 CB GLU A 17 4.046 -4.755 2.933 1.00 0.00 C ATOM 243 CG GLU A 17 4.729 -5.676 1.919 1.00 0.00 C ATOM 244 CD GLU A 17 5.454 -6.801 2.660 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.787 -7.717 3.107 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.668 -6.727 2.767 1.00 0.00 O ATOM 0 H GLU A 17 3.287 -2.358 2.569 1.00 0.00 H new ATOM 0 HA GLU A 17 2.449 -4.962 1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.637 -3.850 3.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.982 -5.248 3.903 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.990 -6.094 1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.437 -5.108 1.315 1.00 0.00 H new ATOM 253 N ASN A 18 1.008 -3.757 4.102 1.00 0.00 N ATOM 254 CA ASN A 18 -0.023 -4.037 5.138 1.00 0.00 C ATOM 255 C ASN A 18 -1.331 -4.424 4.444 1.00 0.00 C ATOM 256 O ASN A 18 -2.275 -4.861 5.073 1.00 0.00 O ATOM 257 CB ASN A 18 -0.246 -2.788 5.992 1.00 0.00 C ATOM 258 CG ASN A 18 0.083 -3.105 7.453 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.757 -2.969 8.320 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.278 -3.525 7.761 1.00 0.00 N ATOM 0 H ASN A 18 1.187 -2.769 3.923 1.00 0.00 H new ATOM 0 HA ASN A 18 0.311 -4.853 5.779 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.383 -1.973 5.635 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.280 -2.454 5.905 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.509 -3.740 8.731 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.982 -3.639 7.032 1.00 0.00 H new ATOM 267 N TYR A 19 -1.390 -4.273 3.149 1.00 0.00 N ATOM 268 CA TYR A 19 -2.628 -4.636 2.408 1.00 0.00 C ATOM 269 C TYR A 19 -2.542 -6.101 1.981 1.00 0.00 C ATOM 270 O TYR A 19 -3.519 -6.697 1.564 1.00 0.00 O ATOM 271 CB TYR A 19 -2.762 -3.743 1.173 1.00 0.00 C ATOM 272 CG TYR A 19 -3.404 -2.435 1.571 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.644 -1.445 2.209 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.762 -2.213 1.308 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.243 -0.234 2.585 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.362 -1.004 1.686 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.602 -0.015 2.323 1.00 0.00 C ATOM 278 OH TYR A 19 -5.194 1.175 2.698 1.00 0.00 O ATOM 0 H TYR A 19 -0.630 -3.912 2.572 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.499 -4.494 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.781 -3.561 0.733 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.365 -4.241 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.597 -1.615 2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.347 -2.974 0.813 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.657 0.529 3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.410 -0.835 1.486 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.140 1.165 2.442 1.00 0.00 H new ATOM 288 N CYS A 20 -1.380 -6.688 2.079 1.00 0.00 N ATOM 289 CA CYS A 20 -1.225 -8.114 1.680 1.00 0.00 C ATOM 290 C CYS A 20 -2.371 -8.936 2.272 1.00 0.00 C ATOM 291 O CYS A 20 -2.989 -8.548 3.245 1.00 0.00 O ATOM 292 CB CYS A 20 0.107 -8.646 2.212 1.00 0.00 C ATOM 293 SG CYS A 20 1.137 -9.188 0.827 1.00 0.00 S ATOM 0 H CYS A 20 -0.530 -6.239 2.419 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.244 -8.193 0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.621 -7.869 2.779 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.068 -9.477 2.896 1.00 0.00 H new ATOM 366 N GLN B 4 7.032 7.685 -2.828 1.00 0.00 N ATOM 367 CA GLN B 4 6.540 7.161 -4.132 1.00 0.00 C ATOM 368 C GLN B 4 5.083 7.560 -4.376 1.00 0.00 C ATOM 369 O GLN B 4 4.258 7.554 -3.480 1.00 0.00 O ATOM 370 CB GLN B 4 6.636 5.633 -4.126 1.00 0.00 C ATOM 371 CG GLN B 4 7.537 5.165 -5.271 1.00 0.00 C ATOM 372 CD GLN B 4 9.003 5.391 -4.894 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.435 4.996 -3.828 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.790 6.011 -5.728 1.00 0.00 N ATOM 0 HA GLN B 4 7.156 7.585 -4.925 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.036 5.288 -3.172 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.643 5.197 -4.231 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.362 4.109 -5.477 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.297 5.711 -6.183 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.427 6.342 -6.622 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.769 6.165 -5.487 1.00 0.00 H new ATOM 383 N HIS B 5 4.764 7.866 -5.606 1.00 0.00 N ATOM 384 CA HIS B 5 3.368 8.224 -5.973 1.00 0.00 C ATOM 385 C HIS B 5 2.802 7.043 -6.752 1.00 0.00 C ATOM 386 O HIS B 5 3.387 6.590 -7.715 1.00 0.00 O ATOM 387 CB HIS B 5 3.363 9.476 -6.852 1.00 0.00 C ATOM 388 CG HIS B 5 2.931 10.664 -6.035 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.842 11.595 -5.585 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.694 11.061 -5.607 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.145 12.517 -4.906 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.826 12.232 -4.892 1.00 0.00 N ATOM 0 H HIS B 5 5.425 7.882 -6.382 1.00 0.00 H new ATOM 0 HA HIS B 5 2.771 8.433 -5.085 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.357 9.647 -7.264 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.688 9.337 -7.696 1.00 0.00 H new ATOM 0 HD1 HIS B 5 4.850 11.585 -5.739 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.766 10.542 -5.798 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.584 13.381 -4.429 1.00 0.00 H new ATOM 400 N LEU B 6 1.694 6.517 -6.332 1.00 0.00 N ATOM 401 CA LEU B 6 1.135 5.338 -7.038 1.00 0.00 C ATOM 402 C LEU B 6 -0.329 5.585 -7.394 1.00 0.00 C ATOM 403 O LEU B 6 -1.109 6.048 -6.587 1.00 0.00 O ATOM 404 CB LEU B 6 1.250 4.123 -6.121 1.00 0.00 C ATOM 405 CG LEU B 6 2.664 3.540 -6.200 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.699 4.575 -5.756 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.757 2.329 -5.277 1.00 0.00 C ATOM 0 H LEU B 6 1.152 6.849 -5.534 1.00 0.00 H new ATOM 0 HA LEU B 6 1.689 5.162 -7.960 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.022 4.409 -5.094 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.519 3.368 -6.411 1.00 0.00 H new ATOM 0 HG LEU B 6 2.866 3.253 -7.232 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.697 4.142 -5.819 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.641 5.449 -6.405 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.497 4.873 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.761 1.909 -5.328 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.543 2.635 -4.253 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.033 1.577 -5.589 1.00 0.00 H new ATOM 419 N CYS B 7 -0.701 5.275 -8.602 1.00 0.00 N ATOM 420 CA CYS B 7 -2.114 5.485 -9.025 1.00 0.00 C ATOM 421 C CYS B 7 -2.605 4.268 -9.814 1.00 0.00 C ATOM 422 O CYS B 7 -2.189 4.036 -10.930 1.00 0.00 O ATOM 423 CB CYS B 7 -2.201 6.726 -9.915 1.00 0.00 C ATOM 424 SG CYS B 7 -2.042 8.215 -8.899 1.00 0.00 S ATOM 0 H CYS B 7 -0.088 4.884 -9.317 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.735 5.620 -8.140 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.413 6.702 -10.668 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.152 6.737 -10.448 1.00 0.00 H new ATOM 439 N SER B 9 -2.696 1.897 -11.944 1.00 0.00 N ATOM 440 CA SER B 9 -1.615 1.235 -12.730 1.00 0.00 C ATOM 441 C SER B 9 -0.349 1.107 -11.877 1.00 0.00 C ATOM 442 O SER B 9 0.323 0.094 -11.897 1.00 0.00 O ATOM 443 CB SER B 9 -1.305 2.073 -13.971 1.00 0.00 C ATOM 444 OG SER B 9 -1.560 3.442 -13.690 1.00 0.00 O ATOM 0 HA SER B 9 -1.948 0.241 -13.028 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.264 1.938 -14.264 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.918 1.742 -14.810 1.00 0.00 H new ATOM 0 HG SER B 9 -1.874 3.533 -12.766 1.00 0.00 H new ATOM 450 N ASP B 10 -0.019 2.122 -11.124 1.00 0.00 N ATOM 451 CA ASP B 10 1.205 2.043 -10.276 1.00 0.00 C ATOM 452 C ASP B 10 0.831 1.477 -8.914 1.00 0.00 C ATOM 453 O ASP B 10 1.611 0.800 -8.273 1.00 0.00 O ATOM 454 CB ASP B 10 1.805 3.442 -10.110 1.00 0.00 C ATOM 455 CG ASP B 10 3.136 3.517 -10.863 1.00 0.00 C ATOM 456 OD1 ASP B 10 3.126 3.316 -12.065 1.00 0.00 O ATOM 457 OD2 ASP B 10 4.140 3.779 -10.222 1.00 0.00 O ATOM 0 H ASP B 10 -0.540 2.997 -11.059 1.00 0.00 H new ATOM 0 HA ASP B 10 1.941 1.394 -10.750 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.115 4.194 -10.493 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.959 3.660 -9.053 1.00 0.00 H new ATOM 462 N LEU B 11 -0.362 1.739 -8.473 1.00 0.00 N ATOM 463 CA LEU B 11 -0.801 1.205 -7.157 1.00 0.00 C ATOM 464 C LEU B 11 -0.672 -0.314 -7.183 1.00 0.00 C ATOM 465 O LEU B 11 0.046 -0.906 -6.402 1.00 0.00 O ATOM 466 CB LEU B 11 -2.267 1.572 -6.917 1.00 0.00 C ATOM 467 CG LEU B 11 -2.425 2.318 -5.583 1.00 0.00 C ATOM 468 CD1 LEU B 11 -1.578 1.642 -4.507 1.00 0.00 C ATOM 469 CD2 LEU B 11 -1.971 3.772 -5.734 1.00 0.00 C ATOM 0 H LEU B 11 -1.055 2.301 -8.967 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.185 1.628 -6.363 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.630 2.195 -7.734 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.877 0.669 -6.910 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.476 2.294 -5.294 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.694 2.176 -3.564 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.904 0.609 -4.382 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.530 1.658 -4.806 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.088 4.290 -4.782 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.924 3.797 -6.035 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.578 4.266 -6.493 1.00 0.00 H new ATOM 481 N VAL B 12 -1.366 -0.943 -8.089 1.00 0.00 N ATOM 482 CA VAL B 12 -1.295 -2.423 -8.188 1.00 0.00 C ATOM 483 C VAL B 12 0.134 -2.835 -8.539 1.00 0.00 C ATOM 484 O VAL B 12 0.713 -3.698 -7.909 1.00 0.00 O ATOM 485 CB VAL B 12 -2.249 -2.901 -9.283 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.614 -4.360 -9.035 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.520 -2.052 -9.261 1.00 0.00 C ATOM 0 H VAL B 12 -1.981 -0.492 -8.767 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.580 -2.872 -7.236 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.763 -2.804 -10.254 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.294 -4.703 -9.815 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.710 -4.969 -9.049 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.099 -4.454 -8.063 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.199 -2.394 -10.042 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.005 -2.149 -8.290 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.263 -1.007 -9.435 1.00 0.00 H new ATOM 497 N GLU B 13 0.713 -2.218 -9.532 1.00 0.00 N ATOM 498 CA GLU B 13 2.109 -2.574 -9.907 1.00 0.00 C ATOM 499 C GLU B 13 2.971 -2.590 -8.648 1.00 0.00 C ATOM 500 O GLU B 13 3.968 -3.280 -8.571 1.00 0.00 O ATOM 501 CB GLU B 13 2.656 -1.539 -10.892 1.00 0.00 C ATOM 502 CG GLU B 13 2.382 -2.005 -12.322 1.00 0.00 C ATOM 503 CD GLU B 13 3.588 -1.684 -13.205 1.00 0.00 C ATOM 504 OE1 GLU B 13 4.699 -1.759 -12.706 1.00 0.00 O ATOM 505 OE2 GLU B 13 3.382 -1.368 -14.365 1.00 0.00 O ATOM 0 H GLU B 13 0.282 -1.486 -10.097 1.00 0.00 H new ATOM 0 HA GLU B 13 2.126 -3.557 -10.377 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.187 -0.571 -10.717 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.727 -1.406 -10.740 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.184 -3.077 -12.335 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.491 -1.512 -12.712 1.00 0.00 H new ATOM 512 N ALA B 14 2.580 -1.845 -7.649 1.00 0.00 N ATOM 513 CA ALA B 14 3.360 -1.824 -6.385 1.00 0.00 C ATOM 514 C ALA B 14 2.986 -3.054 -5.563 1.00 0.00 C ATOM 515 O ALA B 14 3.794 -3.933 -5.336 1.00 0.00 O ATOM 516 CB ALA B 14 3.015 -0.561 -5.599 1.00 0.00 C ATOM 0 H ALA B 14 1.752 -1.250 -7.657 1.00 0.00 H new ATOM 0 HA ALA B 14 4.428 -1.831 -6.602 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.586 -0.543 -4.671 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.263 0.317 -6.195 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.949 -0.555 -5.370 1.00 0.00 H new ATOM 522 N LEU B 15 1.756 -3.131 -5.129 1.00 0.00 N ATOM 523 CA LEU B 15 1.328 -4.318 -4.340 1.00 0.00 C ATOM 524 C LEU B 15 1.735 -5.577 -5.099 1.00 0.00 C ATOM 525 O LEU B 15 1.982 -6.616 -4.518 1.00 0.00 O ATOM 526 CB LEU B 15 -0.191 -4.299 -4.163 1.00 0.00 C ATOM 527 CG LEU B 15 -0.597 -3.047 -3.378 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.014 -2.611 -3.774 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.564 -3.361 -1.881 1.00 0.00 C ATOM 0 H LEU B 15 1.035 -2.427 -5.286 1.00 0.00 H new ATOM 0 HA LEU B 15 1.801 -4.302 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.682 -4.306 -5.136 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.518 -5.195 -3.635 1.00 0.00 H new ATOM 0 HG LEU B 15 0.099 -2.240 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.292 -1.721 -3.210 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.041 -2.388 -4.841 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.717 -3.414 -3.553 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.852 -2.474 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.260 -4.171 -1.664 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.444 -3.662 -1.594 1.00 0.00 H new ATOM 541 N TYR B 16 1.817 -5.489 -6.399 1.00 0.00 N ATOM 542 CA TYR B 16 2.219 -6.675 -7.205 1.00 0.00 C ATOM 543 C TYR B 16 3.682 -7.002 -6.902 1.00 0.00 C ATOM 544 O TYR B 16 4.041 -8.139 -6.669 1.00 0.00 O ATOM 545 CB TYR B 16 2.060 -6.357 -8.694 1.00 0.00 C ATOM 546 CG TYR B 16 1.973 -7.645 -9.478 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.132 -8.391 -9.732 1.00 0.00 C ATOM 548 CD2 TYR B 16 0.733 -8.094 -9.953 1.00 0.00 C ATOM 549 CE1 TYR B 16 3.051 -9.586 -10.459 1.00 0.00 C ATOM 550 CE2 TYR B 16 0.652 -9.287 -10.680 1.00 0.00 C ATOM 551 CZ TYR B 16 1.813 -10.034 -10.935 1.00 0.00 C ATOM 552 OH TYR B 16 1.733 -11.210 -11.653 1.00 0.00 O ATOM 0 H TYR B 16 1.622 -4.645 -6.938 1.00 0.00 H new ATOM 0 HA TYR B 16 1.590 -7.529 -6.953 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.163 -5.759 -8.855 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.905 -5.763 -9.042 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.088 -8.045 -9.367 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.160 -7.519 -9.758 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.944 -10.162 -10.652 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.304 -9.633 -11.045 1.00 0.00 H new ATOM 0 HH TYR B 16 0.801 -11.375 -11.907 1.00 0.00 H new ATOM 562 N LEU B 17 4.530 -6.009 -6.895 1.00 0.00 N ATOM 563 CA LEU B 17 5.967 -6.253 -6.597 1.00 0.00 C ATOM 564 C LEU B 17 6.156 -6.296 -5.080 1.00 0.00 C ATOM 565 O LEU B 17 6.976 -7.029 -4.563 1.00 0.00 O ATOM 566 CB LEU B 17 6.814 -5.123 -7.185 1.00 0.00 C ATOM 567 CG LEU B 17 7.596 -5.645 -8.390 1.00 0.00 C ATOM 568 CD1 LEU B 17 7.352 -4.731 -9.592 1.00 0.00 C ATOM 569 CD2 LEU B 17 9.089 -5.662 -8.058 1.00 0.00 C ATOM 0 H LEU B 17 4.287 -5.037 -7.084 1.00 0.00 H new ATOM 0 HA LEU B 17 6.279 -7.200 -7.038 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.174 -4.293 -7.485 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.501 -4.739 -6.431 1.00 0.00 H new ATOM 0 HG LEU B 17 7.264 -6.655 -8.629 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.910 -5.103 -10.451 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.288 -4.717 -9.828 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.684 -3.720 -9.354 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.648 -6.034 -8.916 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.420 -4.651 -7.819 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.264 -6.313 -7.201 1.00 0.00 H new ATOM 581 N VAL B 18 5.395 -5.515 -4.364 1.00 0.00 N ATOM 582 CA VAL B 18 5.516 -5.505 -2.880 1.00 0.00 C ATOM 583 C VAL B 18 4.935 -6.805 -2.321 1.00 0.00 C ATOM 584 O VAL B 18 5.561 -7.493 -1.538 1.00 0.00 O ATOM 585 CB VAL B 18 4.732 -4.321 -2.311 1.00 0.00 C ATOM 586 CG1 VAL B 18 5.087 -4.126 -0.839 1.00 0.00 C ATOM 587 CG2 VAL B 18 5.087 -3.054 -3.092 1.00 0.00 C ATOM 0 H VAL B 18 4.692 -4.881 -4.745 1.00 0.00 H new ATOM 0 HA VAL B 18 6.566 -5.416 -2.600 1.00 0.00 H new ATOM 0 HB VAL B 18 3.664 -4.520 -2.400 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.526 -3.282 -0.438 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.834 -5.027 -0.281 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.155 -3.929 -0.745 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.529 -2.209 -2.688 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.156 -2.859 -3.003 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.829 -3.190 -4.142 1.00 0.00 H new ATOM 597 N CYS B 19 3.740 -7.141 -2.717 1.00 0.00 N ATOM 598 CA CYS B 19 3.110 -8.390 -2.212 1.00 0.00 C ATOM 599 C CYS B 19 3.278 -9.502 -3.251 1.00 0.00 C ATOM 600 O CYS B 19 3.810 -10.558 -2.966 1.00 0.00 O ATOM 601 CB CYS B 19 1.621 -8.143 -1.968 1.00 0.00 C ATOM 602 SG CYS B 19 1.383 -7.521 -0.284 1.00 0.00 S ATOM 0 H CYS B 19 3.171 -6.602 -3.371 1.00 0.00 H new ATOM 0 HA CYS B 19 3.589 -8.689 -1.279 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.237 -7.423 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.060 -9.067 -2.109 1.00 0.00 H new ATOM 607 N GLY B 20 2.831 -9.272 -4.456 1.00 0.00 N ATOM 608 CA GLY B 20 2.966 -10.315 -5.510 1.00 0.00 C ATOM 609 C GLY B 20 1.991 -11.459 -5.233 1.00 0.00 C ATOM 610 O GLY B 20 0.819 -11.245 -4.990 1.00 0.00 O ATOM 0 H GLY B 20 2.379 -8.408 -4.755 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.765 -9.883 -6.490 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.988 -10.693 -5.532 1.00 0.00 H new ATOM 614 N GLU B 21 2.465 -12.673 -5.270 1.00 0.00 N ATOM 615 CA GLU B 21 1.568 -13.834 -5.014 1.00 0.00 C ATOM 616 C GLU B 21 1.118 -13.825 -3.551 1.00 0.00 C ATOM 617 O GLU B 21 0.272 -14.599 -3.148 1.00 0.00 O ATOM 618 CB GLU B 21 2.326 -15.129 -5.305 1.00 0.00 C ATOM 619 CG GLU B 21 3.579 -15.195 -4.429 1.00 0.00 C ATOM 620 CD GLU B 21 3.218 -15.792 -3.065 1.00 0.00 C ATOM 621 OE1 GLU B 21 3.100 -17.002 -2.983 1.00 0.00 O ATOM 622 OE2 GLU B 21 3.067 -15.025 -2.128 1.00 0.00 O ATOM 0 H GLU B 21 3.437 -12.912 -5.467 1.00 0.00 H new ATOM 0 HA GLU B 21 0.693 -13.767 -5.660 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.686 -15.989 -5.108 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.603 -15.172 -6.358 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.343 -15.803 -4.913 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.999 -14.197 -4.302 1.00 0.00 H new ATOM 629 N ARG B 22 1.675 -12.958 -2.752 1.00 0.00 N ATOM 630 CA ARG B 22 1.275 -12.906 -1.317 1.00 0.00 C ATOM 631 C ARG B 22 -0.225 -12.621 -1.210 1.00 0.00 C ATOM 632 O ARG B 22 -0.827 -12.800 -0.171 1.00 0.00 O ATOM 633 CB ARG B 22 2.058 -11.798 -0.605 1.00 0.00 C ATOM 634 CG ARG B 22 3.547 -12.150 -0.595 1.00 0.00 C ATOM 635 CD ARG B 22 3.859 -13.020 0.624 1.00 0.00 C ATOM 636 NE ARG B 22 4.082 -12.148 1.812 1.00 0.00 N ATOM 637 CZ ARG B 22 4.980 -12.473 2.703 1.00 0.00 C ATOM 638 NH1 ARG B 22 4.914 -13.629 3.303 1.00 0.00 N ATOM 639 NH2 ARG B 22 5.946 -11.643 2.987 1.00 0.00 N ATOM 0 H ARG B 22 2.389 -12.284 -3.029 1.00 0.00 H new ATOM 0 HA ARG B 22 1.495 -13.865 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.902 -10.845 -1.111 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.695 -11.680 0.416 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.812 -12.679 -1.510 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.146 -11.240 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.035 -13.708 0.814 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.744 -13.627 0.434 1.00 0.00 H new ATOM 0 HE ARG B 22 3.533 -11.297 1.929 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.161 -14.279 3.076 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.615 -13.883 3.999 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.999 -10.741 2.513 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.648 -11.896 3.683 1.00 0.00 H new ATOM 653 N GLY B 23 -0.833 -12.178 -2.279 1.00 0.00 N ATOM 654 CA GLY B 23 -2.293 -11.885 -2.233 1.00 0.00 C ATOM 655 C GLY B 23 -2.508 -10.411 -1.865 1.00 0.00 C ATOM 656 O GLY B 23 -2.696 -10.077 -0.713 1.00 0.00 O ATOM 0 H GLY B 23 -0.383 -12.007 -3.178 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.748 -12.100 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.781 -12.529 -1.501 1.00 0.00 H new ATOM 660 N PHE B 24 -2.488 -9.521 -2.827 1.00 0.00 N ATOM 661 CA PHE B 24 -2.693 -8.080 -2.508 1.00 0.00 C ATOM 662 C PHE B 24 -3.956 -7.572 -3.206 1.00 0.00 C ATOM 663 O PHE B 24 -4.315 -8.019 -4.277 1.00 0.00 O ATOM 664 CB PHE B 24 -1.484 -7.255 -2.976 1.00 0.00 C ATOM 665 CG PHE B 24 -1.515 -7.091 -4.481 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.363 -6.140 -5.072 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.695 -7.892 -5.290 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.392 -5.999 -6.464 1.00 0.00 C ATOM 669 CE2 PHE B 24 -0.723 -7.744 -6.681 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.572 -6.801 -7.269 1.00 0.00 C ATOM 0 H PHE B 24 -2.339 -9.732 -3.814 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.802 -7.971 -1.429 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.494 -6.277 -2.496 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.560 -7.748 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.992 -5.518 -4.453 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.041 -8.624 -4.838 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.047 -5.271 -6.919 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.088 -8.359 -7.302 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.596 -6.691 -8.343 1.00 0.00 H new ATOM 680 N PHE B 25 -4.626 -6.634 -2.601 1.00 0.00 N ATOM 681 CA PHE B 25 -5.867 -6.078 -3.211 1.00 0.00 C ATOM 682 C PHE B 25 -6.137 -4.689 -2.624 1.00 0.00 C ATOM 683 O PHE B 25 -6.729 -4.556 -1.571 1.00 0.00 O ATOM 684 CB PHE B 25 -7.047 -7.001 -2.903 1.00 0.00 C ATOM 685 CG PHE B 25 -8.127 -6.804 -3.940 1.00 0.00 C ATOM 686 CD1 PHE B 25 -8.959 -5.679 -3.880 1.00 0.00 C ATOM 687 CD2 PHE B 25 -8.296 -7.747 -4.961 1.00 0.00 C ATOM 688 CE1 PHE B 25 -9.961 -5.496 -4.842 1.00 0.00 C ATOM 689 CE2 PHE B 25 -9.299 -7.565 -5.923 1.00 0.00 C ATOM 690 CZ PHE B 25 -10.130 -6.439 -5.864 1.00 0.00 C ATOM 0 H PHE B 25 -4.367 -6.225 -1.704 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.742 -6.002 -4.291 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.718 -8.040 -2.899 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.440 -6.787 -1.909 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.828 -4.952 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.654 -8.614 -5.007 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.603 -4.629 -4.796 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.431 -8.293 -6.710 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.901 -6.298 -6.607 1.00 0.00 H new ATOM 700 N TYR B 26 -5.702 -3.654 -3.291 1.00 0.00 N ATOM 701 CA TYR B 26 -5.929 -2.279 -2.761 1.00 0.00 C ATOM 702 C TYR B 26 -7.425 -1.940 -2.830 1.00 0.00 C ATOM 703 O TYR B 26 -8.064 -2.118 -3.848 1.00 0.00 O ATOM 704 CB TYR B 26 -5.117 -1.267 -3.587 1.00 0.00 C ATOM 705 CG TYR B 26 -5.874 -0.874 -4.839 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.199 -1.844 -5.796 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.252 0.459 -5.035 1.00 0.00 C ATOM 708 CE1 TYR B 26 -6.900 -1.481 -6.952 1.00 0.00 C ATOM 709 CE2 TYR B 26 -6.955 0.825 -6.192 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.280 -0.145 -7.149 1.00 0.00 C ATOM 711 OH TYR B 26 -7.972 0.213 -8.288 1.00 0.00 O ATOM 0 H TYR B 26 -5.200 -3.701 -4.178 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.603 -2.231 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.911 -0.381 -2.987 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.154 -1.700 -3.858 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.908 -2.873 -5.642 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.002 1.206 -4.296 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.148 -2.228 -7.691 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.246 1.854 -6.345 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.159 1.175 -8.268 1.00 0.00 H new ATOM 721 N THR B 27 -7.980 -1.449 -1.758 1.00 0.00 N ATOM 722 CA THR B 27 -9.427 -1.095 -1.765 1.00 0.00 C ATOM 723 C THR B 27 -9.578 0.413 -1.965 1.00 0.00 C ATOM 724 O THR B 27 -8.940 1.203 -1.297 1.00 0.00 O ATOM 725 CB THR B 27 -10.060 -1.500 -0.431 1.00 0.00 C ATOM 726 OG1 THR B 27 -9.055 -1.555 0.572 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.720 -2.873 -0.570 1.00 0.00 C ATOM 0 H THR B 27 -7.495 -1.277 -0.877 1.00 0.00 H new ATOM 0 HA THR B 27 -9.927 -1.623 -2.577 1.00 0.00 H new ATOM 0 HB THR B 27 -10.814 -0.765 -0.151 1.00 0.00 H new ATOM 0 HG1 THR B 27 -9.460 -1.812 1.427 1.00 0.00 H new ATOM 0 HG21 THR B 27 -11.170 -3.159 0.381 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.492 -2.829 -1.338 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.969 -3.611 -0.852 1.00 0.00 H new