USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.306 K(o=0.31,f=-4.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0162 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 126:sc= 0.0637 USER MOD Single : A 21 ASN : amide:sc= 1.01 K(o=1,f=-1.4) USER MOD Single : B 1 PHE N :NH3+ -176:sc= 0.457 (180deg=0.445) USER MOD Single : B 3 ASN : amide:sc= -0.04 K(o=-0.04,f=-0.79) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 5 HIS : no HD1:sc= 0.157 K(o=0.16,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0348 K(o=-0.035,f=-2.2!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 6.000 5.471 3.218 1.00 0.00 N ATOM 78 CA CYS A 6 5.545 5.107 1.872 1.00 0.00 C ATOM 79 C CYS A 6 4.159 5.696 1.539 1.00 0.00 C ATOM 80 O CYS A 6 3.206 4.964 1.279 1.00 0.00 O ATOM 81 CB CYS A 6 5.636 3.584 1.685 1.00 0.00 C ATOM 82 SG CYS A 6 7.274 2.866 1.998 1.00 0.00 S ATOM 0 HA CYS A 6 6.213 5.562 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.915 3.108 2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.339 3.340 0.665 1.00 0.00 H new ATOM 87 N CYS A 7 4.073 7.030 1.584 1.00 0.00 N ATOM 88 CA CYS A 7 3.031 7.885 0.998 1.00 0.00 C ATOM 89 C CYS A 7 3.476 9.360 1.015 1.00 0.00 C ATOM 90 O CYS A 7 3.319 10.073 0.022 1.00 0.00 O ATOM 91 CB CYS A 7 1.703 7.693 1.749 1.00 0.00 C ATOM 92 SG CYS A 7 0.334 8.783 1.260 1.00 0.00 S ATOM 0 H CYS A 7 4.782 7.583 2.066 1.00 0.00 H new ATOM 0 HA CYS A 7 2.876 7.595 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.382 6.660 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.889 7.835 2.814 1.00 0.00 H new ATOM 97 N THR A 8 4.114 9.802 2.105 1.00 0.00 N ATOM 98 CA THR A 8 4.785 11.114 2.206 1.00 0.00 C ATOM 99 C THR A 8 6.088 11.176 1.396 1.00 0.00 C ATOM 100 O THR A 8 6.444 12.241 0.883 1.00 0.00 O ATOM 101 CB THR A 8 5.080 11.458 3.675 1.00 0.00 C ATOM 102 OG1 THR A 8 5.674 10.357 4.335 1.00 0.00 O ATOM 103 CG2 THR A 8 3.797 11.800 4.436 1.00 0.00 C ATOM 0 H THR A 8 4.183 9.251 2.961 1.00 0.00 H new ATOM 0 HA THR A 8 4.097 11.846 1.784 1.00 0.00 H new ATOM 0 HB THR A 8 5.752 12.316 3.666 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.856 10.594 5.268 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.041 12.038 5.471 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.315 12.659 3.969 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.120 10.946 4.410 1.00 0.00 H new ATOM 111 N SER A 9 6.759 10.033 1.218 1.00 0.00 N ATOM 112 CA SER A 9 7.968 9.839 0.407 1.00 0.00 C ATOM 113 C SER A 9 7.808 8.675 -0.585 1.00 0.00 C ATOM 114 O SER A 9 6.919 7.831 -0.449 1.00 0.00 O ATOM 115 CB SER A 9 9.179 9.583 1.319 1.00 0.00 C ATOM 116 OG SER A 9 9.447 10.717 2.134 1.00 0.00 O ATOM 0 H SER A 9 6.455 9.166 1.662 1.00 0.00 H new ATOM 0 HA SER A 9 8.129 10.750 -0.169 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.988 8.714 1.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.054 9.351 0.712 1.00 0.00 H new ATOM 0 HG SER A 9 10.220 10.532 2.708 1.00 0.00 H new ATOM 122 N ILE A 10 8.685 8.626 -1.592 1.00 0.00 N ATOM 123 CA ILE A 10 8.772 7.534 -2.577 1.00 0.00 C ATOM 124 C ILE A 10 9.630 6.400 -1.990 1.00 0.00 C ATOM 125 O ILE A 10 10.684 6.663 -1.405 1.00 0.00 O ATOM 126 CB ILE A 10 9.323 8.051 -3.931 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.485 9.249 -4.436 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.322 6.928 -4.984 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.999 9.922 -5.711 1.00 0.00 C ATOM 0 H ILE A 10 9.373 9.361 -1.752 1.00 0.00 H new ATOM 0 HA ILE A 10 7.777 7.141 -2.783 1.00 0.00 H new ATOM 0 HB ILE A 10 10.350 8.381 -3.774 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.465 8.908 -4.612 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.439 9.997 -3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.712 7.312 -5.926 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.949 6.106 -4.640 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.303 6.569 -5.133 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.340 10.748 -5.977 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.006 10.302 -5.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.017 9.196 -6.524 1.00 0.00 H new ATOM 141 N CYS A 11 9.185 5.148 -2.140 1.00 0.00 N ATOM 142 CA CYS A 11 9.813 3.972 -1.524 1.00 0.00 C ATOM 143 C CYS A 11 10.518 3.041 -2.529 1.00 0.00 C ATOM 144 O CYS A 11 10.108 2.910 -3.685 1.00 0.00 O ATOM 145 CB CYS A 11 8.781 3.250 -0.650 1.00 0.00 C ATOM 146 SG CYS A 11 8.558 4.059 0.959 1.00 0.00 S ATOM 0 H CYS A 11 8.365 4.919 -2.702 1.00 0.00 H new ATOM 0 HA CYS A 11 10.628 4.320 -0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.825 3.216 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.097 2.218 -0.495 1.00 0.00 H new ATOM 151 N SER A 12 11.582 2.372 -2.074 1.00 0.00 N ATOM 152 CA SER A 12 12.564 1.637 -2.896 1.00 0.00 C ATOM 153 C SER A 12 12.161 0.206 -3.308 1.00 0.00 C ATOM 154 O SER A 12 13.029 -0.618 -3.607 1.00 0.00 O ATOM 155 CB SER A 12 13.922 1.646 -2.178 1.00 0.00 C ATOM 156 OG SER A 12 13.840 0.953 -0.942 1.00 0.00 O ATOM 0 H SER A 12 11.797 2.322 -1.078 1.00 0.00 H new ATOM 0 HA SER A 12 12.617 2.169 -3.846 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.677 1.181 -2.812 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.240 2.674 -2.004 1.00 0.00 H new ATOM 0 HG SER A 12 14.715 0.968 -0.500 1.00 0.00 H new ATOM 162 N LEU A 13 10.857 -0.112 -3.319 1.00 0.00 N ATOM 163 CA LEU A 13 10.237 -1.437 -3.513 1.00 0.00 C ATOM 164 C LEU A 13 10.576 -2.485 -2.431 1.00 0.00 C ATOM 165 O LEU A 13 9.672 -3.135 -1.905 1.00 0.00 O ATOM 166 CB LEU A 13 10.513 -1.885 -4.963 1.00 0.00 C ATOM 167 CG LEU A 13 9.596 -2.940 -5.590 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.847 -4.366 -5.099 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.116 -2.609 -5.430 1.00 0.00 C ATOM 0 H LEU A 13 10.149 0.609 -3.181 1.00 0.00 H new ATOM 0 HA LEU A 13 9.160 -1.343 -3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.479 -0.998 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.533 -2.267 -5.003 1.00 0.00 H new ATOM 0 HG LEU A 13 9.859 -2.906 -6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.155 -5.048 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.871 -4.656 -5.332 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.694 -4.412 -4.021 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.516 -3.392 -5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.870 -2.543 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.902 -1.655 -5.912 1.00 0.00 H new ATOM 181 N TYR A 14 11.834 -2.568 -1.993 1.00 0.00 N ATOM 182 CA TYR A 14 12.278 -3.322 -0.813 1.00 0.00 C ATOM 183 C TYR A 14 11.479 -2.964 0.456 1.00 0.00 C ATOM 184 O TYR A 14 11.177 -3.835 1.272 1.00 0.00 O ATOM 185 CB TYR A 14 13.775 -3.036 -0.609 1.00 0.00 C ATOM 186 CG TYR A 14 14.311 -3.462 0.745 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.561 -4.823 1.012 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.506 -2.498 1.754 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.001 -5.220 2.290 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.946 -2.892 3.033 1.00 0.00 C ATOM 191 CZ TYR A 14 15.192 -4.257 3.305 1.00 0.00 C ATOM 192 OH TYR A 14 15.610 -4.652 4.540 1.00 0.00 O ATOM 0 H TYR A 14 12.603 -2.094 -2.467 1.00 0.00 H new ATOM 0 HA TYR A 14 12.104 -4.384 -0.987 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.340 -3.547 -1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.950 -1.968 -0.737 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.415 -5.561 0.237 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.318 -1.455 1.546 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.193 -6.263 2.494 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.095 -2.152 3.805 1.00 0.00 H new ATOM 0 HH TYR A 14 15.694 -3.869 5.123 1.00 0.00 H new ATOM 202 N GLN A 15 11.073 -1.700 0.604 1.00 0.00 N ATOM 203 CA GLN A 15 10.261 -1.232 1.738 1.00 0.00 C ATOM 204 C GLN A 15 8.827 -1.769 1.700 1.00 0.00 C ATOM 205 O GLN A 15 8.215 -1.952 2.753 1.00 0.00 O ATOM 206 CB GLN A 15 10.218 0.298 1.752 1.00 0.00 C ATOM 207 CG GLN A 15 11.632 0.878 1.863 1.00 0.00 C ATOM 208 CD GLN A 15 11.655 2.401 1.868 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.879 3.042 0.851 1.00 0.00 O ATOM 210 NE2 GLN A 15 11.426 3.038 2.997 1.00 0.00 N ATOM 0 H GLN A 15 11.299 -0.964 -0.064 1.00 0.00 H new ATOM 0 HA GLN A 15 10.735 -1.613 2.643 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.741 0.662 0.842 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.611 0.642 2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.098 0.511 2.777 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.234 0.514 1.030 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.238 2.512 3.850 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.436 4.058 3.018 1.00 0.00 H new ATOM 219 N LEU A 16 8.304 -2.061 0.503 1.00 0.00 N ATOM 220 CA LEU A 16 7.032 -2.778 0.373 1.00 0.00 C ATOM 221 C LEU A 16 7.208 -4.251 0.770 1.00 0.00 C ATOM 222 O LEU A 16 6.422 -4.776 1.554 1.00 0.00 O ATOM 223 CB LEU A 16 6.418 -2.660 -1.037 1.00 0.00 C ATOM 224 CG LEU A 16 6.182 -1.245 -1.591 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.265 -1.307 -2.812 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.546 -0.283 -0.583 1.00 0.00 C ATOM 0 H LEU A 16 8.740 -1.813 -0.385 1.00 0.00 H new ATOM 0 HA LEU A 16 6.328 -2.304 1.056 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.069 -3.190 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.462 -3.184 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 16 7.171 -0.863 -1.843 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.104 -0.300 -3.197 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.728 -1.921 -3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.308 -1.744 -2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.411 0.694 -1.047 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.577 -0.672 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.196 -0.185 0.286 1.00 0.00 H new ATOM 238 N GLU A 17 8.282 -4.907 0.315 1.00 0.00 N ATOM 239 CA GLU A 17 8.643 -6.256 0.777 1.00 0.00 C ATOM 240 C GLU A 17 8.813 -6.336 2.303 1.00 0.00 C ATOM 241 O GLU A 17 8.396 -7.322 2.908 1.00 0.00 O ATOM 242 CB GLU A 17 9.930 -6.730 0.076 1.00 0.00 C ATOM 243 CG GLU A 17 9.655 -7.740 -1.038 1.00 0.00 C ATOM 244 CD GLU A 17 9.161 -9.082 -0.471 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.990 -9.923 -0.049 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 7.933 -9.311 -0.416 1.00 0.00 O ATOM 0 H GLU A 17 8.923 -4.522 -0.379 1.00 0.00 H new ATOM 0 HA GLU A 17 7.815 -6.914 0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.451 -5.868 -0.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.596 -7.179 0.813 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.909 -7.335 -1.722 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.564 -7.901 -1.618 1.00 0.00 H new ATOM 253 N ASN A 18 9.341 -5.293 2.951 1.00 0.00 N ATOM 254 CA ASN A 18 9.534 -5.238 4.404 1.00 0.00 C ATOM 255 C ASN A 18 8.223 -5.374 5.216 1.00 0.00 C ATOM 256 O ASN A 18 8.262 -5.795 6.373 1.00 0.00 O ATOM 257 CB ASN A 18 10.294 -3.943 4.744 1.00 0.00 C ATOM 258 CG ASN A 18 10.761 -3.903 6.190 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.245 -3.164 7.017 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.757 -4.685 6.543 1.00 0.00 N ATOM 0 H ASN A 18 9.652 -4.448 2.472 1.00 0.00 H new ATOM 0 HA ASN A 18 10.122 -6.106 4.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.157 -3.848 4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.649 -3.086 4.550 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.098 -4.675 7.504 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.189 -5.302 5.856 1.00 0.00 H new ATOM 267 N TYR A 19 7.060 -5.098 4.611 1.00 0.00 N ATOM 268 CA TYR A 19 5.742 -5.346 5.212 1.00 0.00 C ATOM 269 C TYR A 19 5.371 -6.843 5.295 1.00 0.00 C ATOM 270 O TYR A 19 4.488 -7.201 6.075 1.00 0.00 O ATOM 271 CB TYR A 19 4.685 -4.531 4.445 1.00 0.00 C ATOM 272 CG TYR A 19 4.888 -3.017 4.458 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.315 -2.344 5.624 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.625 -2.269 3.295 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.460 -0.942 5.626 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.760 -0.868 3.294 1.00 0.00 C ATOM 277 CZ TYR A 19 5.168 -0.197 4.464 1.00 0.00 C ATOM 278 OH TYR A 19 5.234 1.162 4.471 1.00 0.00 O ATOM 0 H TYR A 19 7.007 -4.691 3.677 1.00 0.00 H new ATOM 0 HA TYR A 19 5.779 -5.016 6.250 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.671 -4.870 3.409 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.704 -4.753 4.866 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.532 -2.907 6.520 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.316 -2.776 2.393 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.796 -0.437 6.520 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.551 -0.307 2.395 1.00 0.00 H new ATOM 0 HH TYR A 19 5.822 1.465 3.748 1.00 0.00 H new ATOM 288 N CYS A 20 6.067 -7.714 4.553 1.00 0.00 N ATOM 289 CA CYS A 20 5.895 -9.176 4.561 1.00 0.00 C ATOM 290 C CYS A 20 7.161 -9.973 4.950 1.00 0.00 C ATOM 291 O CYS A 20 7.056 -11.147 5.310 1.00 0.00 O ATOM 292 CB CYS A 20 5.440 -9.611 3.164 1.00 0.00 C ATOM 293 SG CYS A 20 3.763 -9.117 2.699 1.00 0.00 S ATOM 0 H CYS A 20 6.794 -7.410 3.905 1.00 0.00 H new ATOM 0 HA CYS A 20 5.156 -9.400 5.331 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.136 -9.203 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.511 -10.697 3.100 1.00 0.00 H new ATOM 298 N ASN A 21 8.352 -9.370 4.850 1.00 0.00 N ATOM 299 CA ASN A 21 9.649 -10.057 4.841 1.00 0.00 C ATOM 300 C ASN A 21 10.654 -9.410 5.813 1.00 0.00 C ATOM 301 O ASN A 21 11.042 -8.244 5.652 1.00 0.00 O ATOM 302 CB ASN A 21 10.141 -10.061 3.379 1.00 0.00 C ATOM 303 CG ASN A 21 11.390 -10.884 3.122 1.00 0.00 C ATOM 304 OD1 ASN A 21 12.024 -11.430 4.016 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.780 -10.998 1.873 1.00 0.00 N ATOM 0 H ASN A 21 8.442 -8.357 4.771 1.00 0.00 H new ATOM 0 HA ASN A 21 9.548 -11.081 5.200 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.340 -10.437 2.743 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.333 -9.032 3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.612 -11.542 1.646 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.250 -10.542 1.130 1.00 0.00 H new ATOM 313 N PHE B 1 5.061 3.587 -8.190 1.00 0.00 N ATOM 314 CA PHE B 1 5.237 2.208 -7.731 1.00 0.00 C ATOM 315 C PHE B 1 6.706 1.930 -7.356 1.00 0.00 C ATOM 316 O PHE B 1 6.986 1.330 -6.317 1.00 0.00 O ATOM 317 CB PHE B 1 4.724 1.254 -8.829 1.00 0.00 C ATOM 318 CG PHE B 1 4.275 -0.122 -8.356 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.188 -1.018 -7.765 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.936 -0.527 -8.534 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.765 -2.288 -7.341 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.518 -1.808 -8.132 1.00 0.00 C ATOM 323 CZ PHE B 1 3.434 -2.691 -7.538 1.00 0.00 C ATOM 0 H1 PHE B 1 4.053 3.767 -8.371 1.00 0.00 H new ATOM 0 H2 PHE B 1 5.404 4.243 -7.459 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.601 3.733 -9.067 1.00 0.00 H new ATOM 0 HA PHE B 1 4.657 2.042 -6.823 1.00 0.00 H new ATOM 0 HB2 PHE B 1 3.888 1.733 -9.338 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.514 1.123 -9.568 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.220 -0.726 -7.637 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.226 0.152 -8.983 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.465 -2.957 -6.862 1.00 0.00 H new ATOM 0 HE2 PHE B 1 1.493 -2.113 -8.280 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.116 -3.677 -7.233 1.00 0.00 H new ATOM 333 N VAL B 2 7.642 2.414 -8.183 1.00 0.00 N ATOM 334 CA VAL B 2 9.107 2.323 -7.972 1.00 0.00 C ATOM 335 C VAL B 2 9.840 3.666 -8.125 1.00 0.00 C ATOM 336 O VAL B 2 10.931 3.832 -7.581 1.00 0.00 O ATOM 337 CB VAL B 2 9.748 1.259 -8.890 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.177 -0.139 -8.621 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.585 1.562 -10.387 1.00 0.00 C ATOM 0 H VAL B 2 7.400 2.897 -9.048 1.00 0.00 H new ATOM 0 HA VAL B 2 9.227 2.017 -6.933 1.00 0.00 H new ATOM 0 HB VAL B 2 10.810 1.289 -8.646 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.652 -0.860 -9.286 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.370 -0.418 -7.585 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.102 -0.134 -8.801 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.059 0.773 -10.972 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.525 1.610 -10.635 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.055 2.518 -10.618 1.00 0.00 H new ATOM 349 N ASN B 3 9.245 4.633 -8.837 1.00 0.00 N ATOM 350 CA ASN B 3 9.778 5.989 -9.057 1.00 0.00 C ATOM 351 C ASN B 3 8.713 7.096 -8.838 1.00 0.00 C ATOM 352 O ASN B 3 8.902 8.248 -9.232 1.00 0.00 O ATOM 353 CB ASN B 3 10.420 6.027 -10.459 1.00 0.00 C ATOM 354 CG ASN B 3 11.349 7.216 -10.682 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.966 7.755 -9.772 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.519 7.637 -11.916 1.00 0.00 N ATOM 0 H ASN B 3 8.345 4.489 -9.294 1.00 0.00 H new ATOM 0 HA ASN B 3 10.541 6.209 -8.310 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.981 5.106 -10.616 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.630 6.050 -11.209 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.160 8.406 -12.109 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.009 7.194 -12.681 1.00 0.00 H new ATOM 363 N GLN B 4 7.576 6.740 -8.229 1.00 0.00 N ATOM 364 CA GLN B 4 6.480 7.635 -7.836 1.00 0.00 C ATOM 365 C GLN B 4 5.744 7.074 -6.608 1.00 0.00 C ATOM 366 O GLN B 4 5.815 5.874 -6.327 1.00 0.00 O ATOM 367 CB GLN B 4 5.524 7.889 -9.019 1.00 0.00 C ATOM 368 CG GLN B 4 4.797 6.631 -9.531 1.00 0.00 C ATOM 369 CD GLN B 4 3.870 6.891 -10.721 1.00 0.00 C ATOM 370 OE1 GLN B 4 3.692 8.001 -11.208 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.232 5.862 -11.241 1.00 0.00 N ATOM 0 H GLN B 4 7.385 5.768 -7.984 1.00 0.00 H new ATOM 0 HA GLN B 4 6.900 8.601 -7.554 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.780 8.626 -8.717 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.091 8.326 -9.841 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.539 5.886 -9.817 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.214 6.203 -8.716 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.366 4.929 -10.851 1.00 0.00 H new ATOM 0 HE22 GLN B 4 2.605 5.998 -12.034 1.00 0.00 H new ATOM 380 N HIS B 5 5.052 7.941 -5.867 1.00 0.00 N ATOM 381 CA HIS B 5 4.407 7.624 -4.587 1.00 0.00 C ATOM 382 C HIS B 5 3.290 6.571 -4.705 1.00 0.00 C ATOM 383 O HIS B 5 2.626 6.454 -5.739 1.00 0.00 O ATOM 384 CB HIS B 5 3.840 8.915 -3.965 1.00 0.00 C ATOM 385 CG HIS B 5 4.817 10.066 -3.903 1.00 0.00 C ATOM 386 ND1 HIS B 5 5.184 10.872 -4.986 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.489 10.488 -2.794 1.00 0.00 C ATOM 388 CE1 HIS B 5 6.064 11.764 -4.498 1.00 0.00 C ATOM 389 NE2 HIS B 5 6.255 11.564 -3.183 1.00 0.00 N ATOM 0 H HIS B 5 4.920 8.913 -6.147 1.00 0.00 H new ATOM 0 HA HIS B 5 5.175 7.190 -3.947 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.968 9.227 -4.540 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.494 8.695 -2.955 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.432 10.061 -1.804 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.549 12.533 -5.081 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.863 12.115 -2.577 1.00 0.00 H new ATOM 397 N LEU B 6 3.044 5.856 -3.603 1.00 0.00 N ATOM 398 CA LEU B 6 1.877 4.996 -3.377 1.00 0.00 C ATOM 399 C LEU B 6 1.183 5.443 -2.086 1.00 0.00 C ATOM 400 O LEU B 6 1.874 5.810 -1.143 1.00 0.00 O ATOM 401 CB LEU B 6 2.265 3.508 -3.245 1.00 0.00 C ATOM 402 CG LEU B 6 3.208 2.915 -4.311 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.686 3.080 -3.930 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.939 1.414 -4.421 1.00 0.00 C ATOM 0 H LEU B 6 3.682 5.861 -2.807 1.00 0.00 H new ATOM 0 HA LEU B 6 1.216 5.092 -4.238 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.732 3.369 -2.270 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.347 2.921 -3.246 1.00 0.00 H new ATOM 0 HG LEU B 6 3.019 3.443 -5.246 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.313 2.648 -4.710 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.918 4.140 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.878 2.570 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.599 0.980 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.124 0.940 -3.457 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.901 1.251 -4.712 1.00 0.00 H new ATOM 416 N CYS B 7 -0.146 5.387 -2.003 1.00 0.00 N ATOM 417 CA CYS B 7 -0.896 5.717 -0.782 1.00 0.00 C ATOM 418 C CYS B 7 -2.136 4.818 -0.636 1.00 0.00 C ATOM 419 O CYS B 7 -2.804 4.514 -1.628 1.00 0.00 O ATOM 420 CB CYS B 7 -1.317 7.198 -0.810 1.00 0.00 C ATOM 421 SG CYS B 7 0.005 8.445 -0.731 1.00 0.00 S ATOM 0 H CYS B 7 -0.741 5.110 -2.784 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.247 5.543 0.077 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.887 7.369 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.994 7.372 0.026 1.00 0.00 H new ATOM 426 N GLY B 8 -2.463 4.419 0.600 1.00 0.00 N ATOM 427 CA GLY B 8 -3.703 3.708 0.946 1.00 0.00 C ATOM 428 C GLY B 8 -3.979 2.482 0.068 1.00 0.00 C ATOM 429 O GLY B 8 -3.159 1.564 -0.011 1.00 0.00 O ATOM 0 H GLY B 8 -1.860 4.585 1.406 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.651 3.393 1.988 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.542 4.399 0.863 1.00 0.00 H new ATOM 433 N SER B 9 -5.125 2.492 -0.622 1.00 0.00 N ATOM 434 CA SER B 9 -5.571 1.434 -1.542 1.00 0.00 C ATOM 435 C SER B 9 -4.519 1.061 -2.595 1.00 0.00 C ATOM 436 O SER B 9 -4.295 -0.122 -2.847 1.00 0.00 O ATOM 437 CB SER B 9 -6.853 1.874 -2.262 1.00 0.00 C ATOM 438 OG SER B 9 -7.853 2.246 -1.322 1.00 0.00 O ATOM 0 H SER B 9 -5.791 3.261 -0.555 1.00 0.00 H new ATOM 0 HA SER B 9 -5.749 0.551 -0.928 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.636 2.714 -2.922 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.221 1.062 -2.890 1.00 0.00 H new ATOM 0 HG SER B 9 -8.662 2.525 -1.799 1.00 0.00 H new ATOM 444 N HIS B 10 -3.810 2.043 -3.165 1.00 0.00 N ATOM 445 CA HIS B 10 -2.789 1.802 -4.195 1.00 0.00 C ATOM 446 C HIS B 10 -1.560 1.059 -3.648 1.00 0.00 C ATOM 447 O HIS B 10 -0.985 0.227 -4.349 1.00 0.00 O ATOM 448 CB HIS B 10 -2.397 3.138 -4.840 1.00 0.00 C ATOM 449 CG HIS B 10 -1.381 3.000 -5.947 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.051 3.417 -5.875 1.00 0.00 N ATOM 451 CD2 HIS B 10 -1.605 2.445 -7.173 1.00 0.00 C ATOM 452 CE1 HIS B 10 0.500 3.101 -7.060 1.00 0.00 C ATOM 453 NE2 HIS B 10 -0.411 2.517 -7.858 1.00 0.00 N ATOM 0 H HIS B 10 -3.927 3.028 -2.926 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.218 1.146 -4.952 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.292 3.616 -5.238 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.997 3.799 -4.071 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.534 2.031 -7.535 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.528 3.289 -7.332 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.247 2.184 -8.808 1.00 0.00 H new ATOM 461 N LEU B 11 -1.193 1.290 -2.381 1.00 0.00 N ATOM 462 CA LEU B 11 -0.082 0.586 -1.732 1.00 0.00 C ATOM 463 C LEU B 11 -0.437 -0.873 -1.413 1.00 0.00 C ATOM 464 O LEU B 11 0.382 -1.761 -1.650 1.00 0.00 O ATOM 465 CB LEU B 11 0.382 1.384 -0.501 1.00 0.00 C ATOM 466 CG LEU B 11 1.614 0.764 0.193 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.458 1.858 0.832 1.00 0.00 C ATOM 468 CD2 LEU B 11 1.229 -0.206 1.314 1.00 0.00 C ATOM 0 H LEU B 11 -1.658 1.969 -1.779 1.00 0.00 H new ATOM 0 HA LEU B 11 0.759 0.527 -2.423 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.618 2.404 -0.804 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.438 1.446 0.215 1.00 0.00 H new ATOM 0 HG LEU B 11 2.160 0.227 -0.582 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.325 1.411 1.319 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.793 2.555 0.064 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.862 2.392 1.572 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.132 -0.613 1.769 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.649 0.323 2.070 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.631 -1.019 0.902 1.00 0.00 H new ATOM 480 N VAL B 12 -1.649 -1.164 -0.928 1.00 0.00 N ATOM 481 CA VAL B 12 -2.057 -2.552 -0.674 1.00 0.00 C ATOM 482 C VAL B 12 -2.308 -3.322 -1.973 1.00 0.00 C ATOM 483 O VAL B 12 -1.935 -4.489 -2.070 1.00 0.00 O ATOM 484 CB VAL B 12 -3.236 -2.640 0.307 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.837 -2.059 1.667 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.513 -1.941 -0.158 1.00 0.00 C ATOM 0 H VAL B 12 -2.359 -0.466 -0.705 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.218 -3.045 -0.183 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.465 -3.704 0.372 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.681 -2.127 2.353 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.995 -2.622 2.070 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.551 -1.014 1.546 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.288 -2.057 0.600 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.312 -0.881 -0.312 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.851 -2.386 -1.094 1.00 0.00 H new ATOM 496 N GLU B 13 -2.814 -2.663 -3.019 1.00 0.00 N ATOM 497 CA GLU B 13 -2.875 -3.230 -4.377 1.00 0.00 C ATOM 498 C GLU B 13 -1.476 -3.501 -4.967 1.00 0.00 C ATOM 499 O GLU B 13 -1.305 -4.474 -5.704 1.00 0.00 O ATOM 500 CB GLU B 13 -3.682 -2.315 -5.314 1.00 0.00 C ATOM 501 CG GLU B 13 -5.193 -2.422 -5.067 1.00 0.00 C ATOM 502 CD GLU B 13 -5.978 -1.506 -6.027 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.257 -1.928 -7.177 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.335 -0.365 -5.645 1.00 0.00 O ATOM 0 H GLU B 13 -3.195 -1.719 -2.952 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.382 -4.191 -4.294 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.365 -1.282 -5.173 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.465 -2.576 -6.350 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.514 -3.455 -5.201 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.416 -2.150 -4.035 1.00 0.00 H new ATOM 511 N ALA B 14 -0.456 -2.717 -4.600 1.00 0.00 N ATOM 512 CA ALA B 14 0.938 -3.027 -4.916 1.00 0.00 C ATOM 513 C ALA B 14 1.460 -4.238 -4.120 1.00 0.00 C ATOM 514 O ALA B 14 2.149 -5.083 -4.690 1.00 0.00 O ATOM 515 CB ALA B 14 1.800 -1.778 -4.712 1.00 0.00 C ATOM 0 H ALA B 14 -0.576 -1.850 -4.076 1.00 0.00 H new ATOM 0 HA ALA B 14 1.000 -3.319 -5.964 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.839 -2.010 -4.948 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.448 -0.982 -5.368 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.728 -1.452 -3.675 1.00 0.00 H new ATOM 521 N LEU B 15 1.084 -4.403 -2.846 1.00 0.00 N ATOM 522 CA LEU B 15 1.442 -5.592 -2.053 1.00 0.00 C ATOM 523 C LEU B 15 0.803 -6.884 -2.590 1.00 0.00 C ATOM 524 O LEU B 15 1.452 -7.929 -2.557 1.00 0.00 O ATOM 525 CB LEU B 15 1.114 -5.376 -0.562 1.00 0.00 C ATOM 526 CG LEU B 15 2.029 -4.344 0.118 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.446 -3.935 1.469 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.423 -4.929 0.344 1.00 0.00 C ATOM 0 H LEU B 15 0.525 -3.720 -2.335 1.00 0.00 H new ATOM 0 HA LEU B 15 2.519 -5.725 -2.152 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.078 -5.050 -0.468 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.198 -6.328 -0.037 1.00 0.00 H new ATOM 0 HG LEU B 15 2.101 -3.474 -0.535 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.102 -3.204 1.942 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.459 -3.496 1.322 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.360 -4.813 2.109 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.056 -4.184 0.826 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.349 -5.810 0.982 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.859 -5.211 -0.614 1.00 0.00 H new ATOM 540 N TYR B 16 -0.390 -6.811 -3.189 1.00 0.00 N ATOM 541 CA TYR B 16 -1.000 -7.913 -3.953 1.00 0.00 C ATOM 542 C TYR B 16 -0.162 -8.372 -5.171 1.00 0.00 C ATOM 543 O TYR B 16 -0.396 -9.470 -5.682 1.00 0.00 O ATOM 544 CB TYR B 16 -2.430 -7.526 -4.373 1.00 0.00 C ATOM 545 CG TYR B 16 -3.478 -8.009 -3.390 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.890 -9.353 -3.430 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.011 -7.144 -2.417 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.819 -9.833 -2.490 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.930 -7.625 -1.464 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.332 -8.978 -1.493 1.00 0.00 C ATOM 551 OH TYR B 16 -6.199 -9.461 -0.559 1.00 0.00 O ATOM 0 H TYR B 16 -0.971 -5.973 -3.158 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.033 -8.776 -3.289 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.497 -6.442 -4.466 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.641 -7.944 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.493 -10.017 -4.183 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.714 -6.106 -2.401 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.142 -10.863 -2.532 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.327 -6.959 -0.712 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.454 -8.740 0.054 1.00 0.00 H new ATOM 561 N LEU B 17 0.833 -7.588 -5.613 1.00 0.00 N ATOM 562 CA LEU B 17 1.804 -7.953 -6.658 1.00 0.00 C ATOM 563 C LEU B 17 3.203 -8.263 -6.086 1.00 0.00 C ATOM 564 O LEU B 17 3.816 -9.264 -6.458 1.00 0.00 O ATOM 565 CB LEU B 17 1.884 -6.824 -7.707 1.00 0.00 C ATOM 566 CG LEU B 17 0.557 -6.447 -8.393 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.796 -5.313 -9.391 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.066 -7.622 -9.151 1.00 0.00 C ATOM 0 H LEU B 17 0.990 -6.651 -5.241 1.00 0.00 H new ATOM 0 HA LEU B 17 1.452 -8.870 -7.130 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.287 -5.934 -7.224 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.597 -7.119 -8.477 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.130 -6.142 -7.603 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.145 -5.049 -9.874 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.191 -4.443 -8.866 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.513 -5.637 -10.145 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.999 -7.302 -9.615 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.624 -7.965 -9.922 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.268 -8.437 -8.456 1.00 0.00 H new ATOM 580 N VAL B 18 3.701 -7.423 -5.170 1.00 0.00 N ATOM 581 CA VAL B 18 5.066 -7.483 -4.604 1.00 0.00 C ATOM 582 C VAL B 18 5.221 -8.622 -3.590 1.00 0.00 C ATOM 583 O VAL B 18 6.197 -9.371 -3.644 1.00 0.00 O ATOM 584 CB VAL B 18 5.428 -6.121 -3.969 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.758 -6.117 -3.206 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.534 -5.047 -5.053 1.00 0.00 C ATOM 0 H VAL B 18 3.151 -6.655 -4.786 1.00 0.00 H new ATOM 0 HA VAL B 18 5.760 -7.694 -5.418 1.00 0.00 H new ATOM 0 HB VAL B 18 4.626 -5.920 -3.259 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.937 -5.125 -2.792 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.715 -6.846 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.569 -6.378 -3.886 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.789 -4.092 -4.595 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.309 -5.326 -5.767 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.579 -4.957 -5.571 1.00 0.00 H new ATOM 596 N CYS B 19 4.241 -8.777 -2.696 1.00 0.00 N ATOM 597 CA CYS B 19 4.198 -9.820 -1.666 1.00 0.00 C ATOM 598 C CYS B 19 3.242 -10.978 -2.025 1.00 0.00 C ATOM 599 O CYS B 19 3.442 -12.104 -1.561 1.00 0.00 O ATOM 600 CB CYS B 19 3.849 -9.137 -0.335 1.00 0.00 C ATOM 601 SG CYS B 19 3.444 -10.243 1.041 1.00 0.00 S ATOM 0 H CYS B 19 3.429 -8.160 -2.668 1.00 0.00 H new ATOM 0 HA CYS B 19 5.171 -10.304 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.692 -8.513 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.002 -8.471 -0.502 1.00 0.00 H new ATOM 606 N GLY B 20 2.250 -10.727 -2.891 1.00 0.00 N ATOM 607 CA GLY B 20 1.139 -11.633 -3.216 1.00 0.00 C ATOM 608 C GLY B 20 1.506 -13.041 -3.703 1.00 0.00 C ATOM 609 O GLY B 20 0.696 -13.958 -3.565 1.00 0.00 O ATOM 0 H GLY B 20 2.198 -9.849 -3.407 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.514 -11.734 -2.329 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.528 -11.158 -3.984 1.00 0.00 H new