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 18 ASN : amide:sc= 0.0812 X(o=0.61,f=0.25) USER MOD Set 1.2: A 19 TYR OH : rot -128:sc= 0.525 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0825 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.386 K(o=0.39,f=-4!) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 155:sc= -1.36 (180deg=-1.76) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : B 5 HIS : no HD1:sc= 0.207 K(o=0.21,f=-6.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.25 USER MOD Single : B 10 HIS : no HD1:sc=-0.00549 X(o=-0.0055,f=-0.003) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 5.222 2.803 4.630 1.00 0.00 N ATOM 78 CA CYS A 6 5.967 3.671 3.708 1.00 0.00 C ATOM 79 C CYS A 6 5.210 5.005 3.476 1.00 0.00 C ATOM 80 O CYS A 6 5.143 5.825 4.393 1.00 0.00 O ATOM 81 CB CYS A 6 6.425 2.881 2.463 1.00 0.00 C ATOM 82 SG CYS A 6 7.249 3.857 1.176 1.00 0.00 S ATOM 0 HA CYS A 6 6.908 3.998 4.150 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.103 2.091 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.555 2.394 2.023 1.00 0.00 H new ATOM 87 N CYS A 7 4.622 5.233 2.295 1.00 0.00 N ATOM 88 CA CYS A 7 3.810 6.409 1.934 1.00 0.00 C ATOM 89 C CYS A 7 4.470 7.803 2.125 1.00 0.00 C ATOM 90 O CYS A 7 3.771 8.819 2.142 1.00 0.00 O ATOM 91 CB CYS A 7 2.425 6.294 2.590 1.00 0.00 C ATOM 92 SG CYS A 7 1.473 4.831 2.100 1.00 0.00 S ATOM 0 H CYS A 7 4.702 4.570 1.524 1.00 0.00 H new ATOM 0 HA CYS A 7 3.709 6.376 0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.551 6.283 3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.847 7.185 2.345 1.00 0.00 H new ATOM 97 N THR A 8 5.802 7.884 2.237 1.00 0.00 N ATOM 98 CA THR A 8 6.570 9.144 2.356 1.00 0.00 C ATOM 99 C THR A 8 6.993 9.669 0.979 1.00 0.00 C ATOM 100 O THR A 8 6.518 10.713 0.527 1.00 0.00 O ATOM 101 CB THR A 8 7.796 8.963 3.269 1.00 0.00 C ATOM 102 OG1 THR A 8 8.506 7.790 2.911 1.00 0.00 O ATOM 103 CG2 THR A 8 7.395 8.827 4.737 1.00 0.00 C ATOM 0 H THR A 8 6.398 7.056 2.248 1.00 0.00 H new ATOM 0 HA THR A 8 5.914 9.886 2.812 1.00 0.00 H new ATOM 0 HB THR A 8 8.416 9.851 3.141 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.284 7.687 3.498 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.289 8.701 5.348 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.863 9.724 5.053 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.747 7.959 4.858 1.00 0.00 H new ATOM 111 N SER A 9 7.795 8.882 0.263 1.00 0.00 N ATOM 112 CA SER A 9 8.102 9.000 -1.173 1.00 0.00 C ATOM 113 C SER A 9 7.641 7.729 -1.895 1.00 0.00 C ATOM 114 O SER A 9 7.375 6.716 -1.244 1.00 0.00 O ATOM 115 CB SER A 9 9.604 9.235 -1.387 1.00 0.00 C ATOM 116 OG SER A 9 10.002 10.471 -0.812 1.00 0.00 O ATOM 0 H SER A 9 8.281 8.094 0.691 1.00 0.00 H new ATOM 0 HA SER A 9 7.570 9.857 -1.586 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.173 8.420 -0.940 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.830 9.234 -2.453 1.00 0.00 H new ATOM 0 HG SER A 9 10.962 10.605 -0.956 1.00 0.00 H new ATOM 122 N ILE A 10 7.487 7.777 -3.223 1.00 0.00 N ATOM 123 CA ILE A 10 6.854 6.700 -4.004 1.00 0.00 C ATOM 124 C ILE A 10 7.648 5.397 -3.800 1.00 0.00 C ATOM 125 O ILE A 10 8.832 5.320 -4.135 1.00 0.00 O ATOM 126 CB ILE A 10 6.715 7.062 -5.504 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.957 8.384 -5.786 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.940 5.939 -6.219 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.740 9.670 -5.484 1.00 0.00 C ATOM 0 H ILE A 10 7.798 8.565 -3.791 1.00 0.00 H new ATOM 0 HA ILE A 10 5.836 6.559 -3.641 1.00 0.00 H new ATOM 0 HB ILE A 10 7.735 7.186 -5.868 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.661 8.397 -6.835 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.040 8.390 -5.196 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.837 6.184 -7.276 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.483 5.000 -6.116 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.951 5.838 -5.772 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.120 10.536 -5.715 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.013 9.691 -4.429 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.644 9.697 -6.093 1.00 0.00 H new ATOM 141 N CYS A 11 7.008 4.397 -3.189 1.00 0.00 N ATOM 142 CA CYS A 11 7.709 3.316 -2.497 1.00 0.00 C ATOM 143 C CYS A 11 8.382 2.329 -3.462 1.00 0.00 C ATOM 144 O CYS A 11 7.716 1.698 -4.289 1.00 0.00 O ATOM 145 CB CYS A 11 6.735 2.607 -1.545 1.00 0.00 C ATOM 146 SG CYS A 11 5.931 3.726 -0.370 1.00 0.00 S ATOM 0 H CYS A 11 5.992 4.315 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 11 8.521 3.755 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.970 2.099 -2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.275 1.838 -0.992 1.00 0.00 H new ATOM 151 N SER A 12 9.697 2.157 -3.316 1.00 0.00 N ATOM 152 CA SER A 12 10.465 1.101 -3.987 1.00 0.00 C ATOM 153 C SER A 12 10.104 -0.274 -3.417 1.00 0.00 C ATOM 154 O SER A 12 9.709 -0.392 -2.254 1.00 0.00 O ATOM 155 CB SER A 12 11.972 1.349 -3.840 1.00 0.00 C ATOM 156 OG SER A 12 12.341 2.566 -4.471 1.00 0.00 O ATOM 0 H SER A 12 10.269 2.755 -2.720 1.00 0.00 H new ATOM 0 HA SER A 12 10.209 1.120 -5.046 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.239 1.385 -2.784 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.527 0.521 -4.281 1.00 0.00 H new ATOM 0 HG SER A 12 13.305 2.710 -4.366 1.00 0.00 H new ATOM 162 N LEU A 13 10.275 -1.341 -4.202 1.00 0.00 N ATOM 163 CA LEU A 13 9.865 -2.694 -3.800 1.00 0.00 C ATOM 164 C LEU A 13 10.627 -3.194 -2.555 1.00 0.00 C ATOM 165 O LEU A 13 10.045 -3.888 -1.725 1.00 0.00 O ATOM 166 CB LEU A 13 10.006 -3.663 -4.988 1.00 0.00 C ATOM 167 CG LEU A 13 8.883 -3.556 -6.043 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.905 -2.261 -6.860 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.003 -4.722 -7.027 1.00 0.00 C ATOM 0 H LEU A 13 10.699 -1.295 -5.129 1.00 0.00 H new ATOM 0 HA LEU A 13 8.815 -2.654 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.963 -3.481 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.032 -4.684 -4.606 1.00 0.00 H new ATOM 0 HG LEU A 13 7.949 -3.573 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.083 -2.269 -7.576 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.796 -1.407 -6.191 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.852 -2.184 -7.395 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.212 -4.651 -7.774 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.974 -4.682 -7.521 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.909 -5.664 -6.488 1.00 0.00 H new ATOM 181 N TYR A 14 11.872 -2.747 -2.353 1.00 0.00 N ATOM 182 CA TYR A 14 12.646 -2.968 -1.121 1.00 0.00 C ATOM 183 C TYR A 14 11.928 -2.456 0.147 1.00 0.00 C ATOM 184 O TYR A 14 12.000 -3.087 1.204 1.00 0.00 O ATOM 185 CB TYR A 14 14.007 -2.270 -1.284 1.00 0.00 C ATOM 186 CG TYR A 14 14.880 -2.300 -0.041 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.702 -3.413 0.220 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.841 -1.224 0.870 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.483 -3.453 1.392 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.610 -1.267 2.049 1.00 0.00 C ATOM 191 CZ TYR A 14 16.437 -2.382 2.312 1.00 0.00 C ATOM 192 OH TYR A 14 17.187 -2.435 3.448 1.00 0.00 O ATOM 0 H TYR A 14 12.382 -2.210 -3.055 1.00 0.00 H new ATOM 0 HA TYR A 14 12.768 -4.042 -0.981 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.548 -2.742 -2.104 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.837 -1.232 -1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.734 -4.236 -0.478 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.220 -0.365 0.663 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.118 -4.304 1.587 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.568 -0.448 2.752 1.00 0.00 H new ATOM 0 HH TYR A 14 17.043 -1.620 3.973 1.00 0.00 H new ATOM 202 N GLN A 15 11.201 -1.337 0.044 1.00 0.00 N ATOM 203 CA GLN A 15 10.423 -0.761 1.151 1.00 0.00 C ATOM 204 C GLN A 15 9.125 -1.550 1.382 1.00 0.00 C ATOM 205 O GLN A 15 8.710 -1.748 2.523 1.00 0.00 O ATOM 206 CB GLN A 15 10.092 0.716 0.869 1.00 0.00 C ATOM 207 CG GLN A 15 11.333 1.573 0.575 1.00 0.00 C ATOM 208 CD GLN A 15 10.960 3.021 0.276 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.771 3.412 -0.868 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.822 3.866 1.277 1.00 0.00 N ATOM 0 H GLN A 15 11.135 -0.799 -0.820 1.00 0.00 H new ATOM 0 HA GLN A 15 11.032 -0.823 2.053 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.411 0.772 0.020 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.566 1.133 1.728 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.009 1.540 1.430 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.872 1.153 -0.274 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.977 3.552 2.235 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.560 4.835 1.094 1.00 0.00 H new ATOM 219 N LEU A 16 8.506 -2.038 0.301 1.00 0.00 N ATOM 220 CA LEU A 16 7.293 -2.865 0.342 1.00 0.00 C ATOM 221 C LEU A 16 7.552 -4.268 0.922 1.00 0.00 C ATOM 222 O LEU A 16 6.698 -4.812 1.620 1.00 0.00 O ATOM 223 CB LEU A 16 6.691 -2.958 -1.073 1.00 0.00 C ATOM 224 CG LEU A 16 6.241 -1.622 -1.690 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.680 -1.857 -3.089 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.168 -0.910 -0.861 1.00 0.00 C ATOM 0 H LEU A 16 8.841 -1.866 -0.647 1.00 0.00 H new ATOM 0 HA LEU A 16 6.582 -2.384 1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.429 -3.413 -1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.834 -3.631 -1.041 1.00 0.00 H new ATOM 0 HG LEU A 16 7.126 -0.986 -1.719 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.364 -0.906 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.450 -2.302 -3.720 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.825 -2.531 -3.030 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.893 0.025 -1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.289 -1.549 -0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.558 -0.699 0.135 1.00 0.00 H new ATOM 238 N GLU A 17 8.748 -4.831 0.714 1.00 0.00 N ATOM 239 CA GLU A 17 9.159 -6.129 1.276 1.00 0.00 C ATOM 240 C GLU A 17 9.137 -6.173 2.818 1.00 0.00 C ATOM 241 O GLU A 17 8.990 -7.254 3.392 1.00 0.00 O ATOM 242 CB GLU A 17 10.543 -6.534 0.739 1.00 0.00 C ATOM 243 CG GLU A 17 10.453 -7.149 -0.664 1.00 0.00 C ATOM 244 CD GLU A 17 11.849 -7.551 -1.181 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.308 -8.680 -0.878 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 12.497 -6.752 -1.899 1.00 0.00 O ATOM 0 H GLU A 17 9.470 -4.393 0.142 1.00 0.00 H new ATOM 0 HA GLU A 17 8.414 -6.853 0.946 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.192 -5.659 0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.002 -7.250 1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.804 -8.024 -0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.999 -6.434 -1.350 1.00 0.00 H new ATOM 253 N ASN A 18 9.174 -5.019 3.499 1.00 0.00 N ATOM 254 CA ASN A 18 8.958 -4.917 4.949 1.00 0.00 C ATOM 255 C ASN A 18 7.596 -5.504 5.381 1.00 0.00 C ATOM 256 O ASN A 18 7.484 -6.131 6.437 1.00 0.00 O ATOM 257 CB ASN A 18 9.060 -3.427 5.333 1.00 0.00 C ATOM 258 CG ASN A 18 9.044 -3.177 6.837 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.566 -3.948 7.632 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.477 -2.073 7.268 1.00 0.00 N ATOM 0 H ASN A 18 9.357 -4.120 3.053 1.00 0.00 H new ATOM 0 HA ASN A 18 9.716 -5.503 5.468 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.979 -3.016 4.915 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.232 -2.886 4.875 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.472 -1.858 8.265 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.042 -1.431 6.606 1.00 0.00 H new ATOM 267 N TYR A 19 6.575 -5.349 4.534 1.00 0.00 N ATOM 268 CA TYR A 19 5.197 -5.803 4.764 1.00 0.00 C ATOM 269 C TYR A 19 4.933 -7.201 4.189 1.00 0.00 C ATOM 270 O TYR A 19 4.021 -7.894 4.642 1.00 0.00 O ATOM 271 CB TYR A 19 4.246 -4.746 4.184 1.00 0.00 C ATOM 272 CG TYR A 19 4.618 -3.338 4.628 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.773 -3.052 5.999 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.999 -2.378 3.670 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.349 -1.837 6.405 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.588 -1.165 4.071 1.00 0.00 C ATOM 277 CZ TYR A 19 5.796 -0.909 5.442 1.00 0.00 C ATOM 278 OH TYR A 19 6.489 0.192 5.836 1.00 0.00 O ATOM 0 H TYR A 19 6.688 -4.885 3.633 1.00 0.00 H new ATOM 0 HA TYR A 19 5.024 -5.905 5.835 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.265 -4.800 3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.225 -4.967 4.496 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.448 -3.768 6.739 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.838 -2.575 2.620 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.450 -1.613 7.457 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.880 -0.433 3.332 1.00 0.00 H new ATOM 0 HH TYR A 19 6.078 0.993 5.449 1.00 0.00 H new ATOM 288 N CYS A 20 5.767 -7.648 3.245 1.00 0.00 N ATOM 289 CA CYS A 20 5.784 -9.034 2.772 1.00 0.00 C ATOM 290 C CYS A 20 6.438 -9.982 3.799 1.00 0.00 C ATOM 291 O CYS A 20 6.015 -11.131 3.943 1.00 0.00 O ATOM 292 CB CYS A 20 6.527 -9.103 1.431 1.00 0.00 C ATOM 293 SG CYS A 20 6.051 -7.889 0.166 1.00 0.00 S ATOM 0 H CYS A 20 6.455 -7.052 2.784 1.00 0.00 H new ATOM 0 HA CYS A 20 4.754 -9.364 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.593 -8.989 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.385 -10.100 1.015 1.00 0.00 H new ATOM 298 N ASN A 21 7.453 -9.493 4.524 1.00 0.00 N ATOM 299 CA ASN A 21 8.234 -10.234 5.519 1.00 0.00 C ATOM 300 C ASN A 21 8.438 -9.387 6.787 1.00 0.00 C ATOM 301 O ASN A 21 8.917 -9.888 7.814 1.00 0.00 O ATOM 302 CB ASN A 21 9.574 -10.653 4.881 1.00 0.00 C ATOM 303 CG ASN A 21 9.400 -11.646 3.742 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.353 -11.291 2.572 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.286 -12.922 4.042 1.00 0.00 N ATOM 0 H ASN A 21 7.765 -8.527 4.427 1.00 0.00 H new ATOM 0 HA ASN A 21 7.697 -11.132 5.826 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.087 -9.766 4.509 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.213 -11.093 5.646 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.159 -13.611 3.301 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.325 -13.222 5.016 1.00 0.00 H new ATOM 313 N PHE B 1 3.244 3.528 -6.413 1.00 0.00 N ATOM 314 CA PHE B 1 4.008 2.322 -6.752 1.00 0.00 C ATOM 315 C PHE B 1 4.928 2.544 -7.968 1.00 0.00 C ATOM 316 O PHE B 1 6.017 1.974 -8.051 1.00 0.00 O ATOM 317 CB PHE B 1 2.982 1.203 -7.004 1.00 0.00 C ATOM 318 CG PHE B 1 3.485 -0.206 -7.277 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.678 -0.698 -6.708 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.686 -1.066 -8.057 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.071 -2.029 -6.939 1.00 0.00 C ATOM 322 CE2 PHE B 1 3.077 -2.397 -8.281 1.00 0.00 C ATOM 323 CZ PHE B 1 4.275 -2.878 -7.727 1.00 0.00 C ATOM 0 H1 PHE B 1 2.373 3.258 -5.912 1.00 0.00 H new ATOM 0 H2 PHE B 1 3.819 4.143 -5.802 1.00 0.00 H new ATOM 0 H3 PHE B 1 2.998 4.039 -7.284 1.00 0.00 H new ATOM 0 HA PHE B 1 4.676 2.052 -5.935 1.00 0.00 H new ATOM 0 HB2 PHE B 1 2.325 1.156 -6.135 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.367 1.504 -7.852 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.290 -0.053 -6.095 1.00 0.00 H new ATOM 0 HD2 PHE B 1 1.765 -0.699 -8.486 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.989 -2.400 -6.509 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.457 -3.049 -8.878 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.583 -3.897 -7.906 1.00 0.00 H new ATOM 333 N VAL B 2 4.510 3.436 -8.874 1.00 0.00 N ATOM 334 CA VAL B 2 5.287 3.944 -10.025 1.00 0.00 C ATOM 335 C VAL B 2 5.165 5.472 -10.115 1.00 0.00 C ATOM 336 O VAL B 2 6.173 6.169 -10.246 1.00 0.00 O ATOM 337 CB VAL B 2 4.833 3.277 -11.345 1.00 0.00 C ATOM 338 CG1 VAL B 2 5.686 3.736 -12.535 1.00 0.00 C ATOM 339 CG2 VAL B 2 4.920 1.745 -11.285 1.00 0.00 C ATOM 0 H VAL B 2 3.577 3.846 -8.828 1.00 0.00 H new ATOM 0 HA VAL B 2 6.335 3.687 -9.869 1.00 0.00 H new ATOM 0 HB VAL B 2 3.795 3.583 -11.479 1.00 0.00 H new ATOM 0 HG11 VAL B 2 5.337 3.246 -13.444 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.600 4.817 -12.649 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.729 3.472 -12.358 1.00 0.00 H new ATOM 0 HG21 VAL B 2 4.591 1.324 -12.235 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.951 1.446 -11.094 1.00 0.00 H new ATOM 0 HG23 VAL B 2 4.280 1.375 -10.483 1.00 0.00 H new ATOM 349 N ASN B 3 3.941 5.991 -9.967 1.00 0.00 N ATOM 350 CA ASN B 3 3.610 7.420 -9.886 1.00 0.00 C ATOM 351 C ASN B 3 3.143 7.806 -8.464 1.00 0.00 C ATOM 352 O ASN B 3 2.922 6.944 -7.608 1.00 0.00 O ATOM 353 CB ASN B 3 2.537 7.732 -10.954 1.00 0.00 C ATOM 354 CG ASN B 3 3.013 7.591 -12.395 1.00 0.00 C ATOM 355 OD1 ASN B 3 4.195 7.551 -12.709 1.00 0.00 O ATOM 356 ND2 ASN B 3 2.096 7.535 -13.335 1.00 0.00 N ATOM 0 H ASN B 3 3.114 5.398 -9.897 1.00 0.00 H new ATOM 0 HA ASN B 3 4.498 8.020 -10.086 1.00 0.00 H new ATOM 0 HB2 ASN B 3 1.687 7.068 -10.800 1.00 0.00 H new ATOM 0 HB3 ASN B 3 2.178 8.750 -10.802 1.00 0.00 H new ATOM 0 HD21 ASN B 3 2.373 7.459 -14.314 1.00 0.00 H new ATOM 0 HD22 ASN B 3 1.107 7.567 -13.086 1.00 0.00 H new ATOM 363 N GLN B 4 2.963 9.107 -8.212 1.00 0.00 N ATOM 364 CA GLN B 4 2.378 9.626 -6.967 1.00 0.00 C ATOM 365 C GLN B 4 0.923 9.136 -6.779 1.00 0.00 C ATOM 366 O GLN B 4 0.102 9.277 -7.688 1.00 0.00 O ATOM 367 CB GLN B 4 2.402 11.166 -6.980 1.00 0.00 C ATOM 368 CG GLN B 4 3.816 11.739 -6.790 1.00 0.00 C ATOM 369 CD GLN B 4 3.872 13.270 -6.828 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.882 13.976 -6.979 1.00 0.00 O ATOM 371 NE2 GLN B 4 5.046 13.851 -6.690 1.00 0.00 N ATOM 0 H GLN B 4 3.222 9.839 -8.873 1.00 0.00 H new ATOM 0 HA GLN B 4 2.975 9.252 -6.136 1.00 0.00 H new ATOM 0 HB2 GLN B 4 1.993 11.524 -7.925 1.00 0.00 H new ATOM 0 HB3 GLN B 4 1.753 11.542 -6.189 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.213 11.394 -5.835 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.467 11.341 -7.569 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.884 13.284 -6.563 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.117 14.868 -6.710 1.00 0.00 H new ATOM 380 N HIS B 5 0.524 8.603 -5.619 1.00 0.00 N ATOM 381 CA HIS B 5 1.333 8.138 -4.477 1.00 0.00 C ATOM 382 C HIS B 5 0.543 7.062 -3.693 1.00 0.00 C ATOM 383 O HIS B 5 -0.670 6.914 -3.873 1.00 0.00 O ATOM 384 CB HIS B 5 1.708 9.327 -3.570 1.00 0.00 C ATOM 385 CG HIS B 5 2.983 9.155 -2.768 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.430 7.987 -2.144 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.851 10.159 -2.459 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.512 8.330 -1.432 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.786 9.633 -1.600 1.00 0.00 N ATOM 0 H HIS B 5 -0.470 8.472 -5.434 1.00 0.00 H new ATOM 0 HA HIS B 5 2.259 7.693 -4.841 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.806 10.218 -4.190 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.885 9.508 -2.878 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.812 11.176 -2.821 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.082 7.654 -0.812 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.555 10.144 -1.166 1.00 0.00 H new ATOM 397 N LEU B 6 1.219 6.320 -2.818 1.00 0.00 N ATOM 398 CA LEU B 6 0.630 5.367 -1.876 1.00 0.00 C ATOM 399 C LEU B 6 -0.029 6.104 -0.687 1.00 0.00 C ATOM 400 O LEU B 6 0.388 7.205 -0.316 1.00 0.00 O ATOM 401 CB LEU B 6 1.704 4.372 -1.379 1.00 0.00 C ATOM 402 CG LEU B 6 2.491 3.527 -2.402 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.589 2.860 -3.435 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.587 4.306 -3.135 1.00 0.00 C ATOM 0 H LEU B 6 2.235 6.368 -2.742 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.148 4.806 -2.394 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.430 4.940 -0.797 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.215 3.681 -0.692 1.00 0.00 H new ATOM 0 HG LEU B 6 2.969 2.761 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.197 2.279 -4.128 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.884 2.200 -2.930 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.040 3.624 -3.986 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.096 3.645 -3.837 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.140 5.138 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.306 4.690 -2.412 1.00 0.00 H new ATOM 416 N CYS B 7 -1.019 5.455 -0.065 1.00 0.00 N ATOM 417 CA CYS B 7 -1.926 5.969 0.975 1.00 0.00 C ATOM 418 C CYS B 7 -2.855 7.123 0.507 1.00 0.00 C ATOM 419 O CYS B 7 -2.438 8.043 -0.195 1.00 0.00 O ATOM 420 CB CYS B 7 -1.188 6.332 2.276 1.00 0.00 C ATOM 421 SG CYS B 7 -0.274 5.013 3.127 1.00 0.00 S ATOM 0 H CYS B 7 -1.225 4.482 -0.291 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.588 5.131 1.191 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.486 7.134 2.050 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.920 6.737 2.975 1.00 0.00 H new ATOM 426 N GLY B 8 -4.140 7.146 0.887 1.00 0.00 N ATOM 427 CA GLY B 8 -4.890 6.112 1.625 1.00 0.00 C ATOM 428 C GLY B 8 -5.256 4.862 0.801 1.00 0.00 C ATOM 429 O GLY B 8 -5.797 3.900 1.348 1.00 0.00 O ATOM 0 H GLY B 8 -4.731 7.949 0.671 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.299 5.801 2.486 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.808 6.556 2.011 1.00 0.00 H new ATOM 433 N SER B 9 -4.938 4.864 -0.499 1.00 0.00 N ATOM 434 CA SER B 9 -5.123 3.754 -1.448 1.00 0.00 C ATOM 435 C SER B 9 -3.783 3.357 -2.104 1.00 0.00 C ATOM 436 O SER B 9 -2.717 3.766 -1.638 1.00 0.00 O ATOM 437 CB SER B 9 -6.205 4.166 -2.459 1.00 0.00 C ATOM 438 OG SER B 9 -6.633 3.053 -3.228 1.00 0.00 O ATOM 0 H SER B 9 -4.522 5.683 -0.943 1.00 0.00 H new ATOM 0 HA SER B 9 -5.463 2.855 -0.933 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.056 4.597 -1.931 1.00 0.00 H new ATOM 0 HB3 SER B 9 -5.815 4.940 -3.119 1.00 0.00 H new ATOM 0 HG SER B 9 -7.322 3.340 -3.863 1.00 0.00 H new ATOM 444 N HIS B 10 -3.818 2.537 -3.160 1.00 0.00 N ATOM 445 CA HIS B 10 -2.691 1.964 -3.931 1.00 0.00 C ATOM 446 C HIS B 10 -1.714 1.054 -3.163 1.00 0.00 C ATOM 447 O HIS B 10 -1.152 0.144 -3.771 1.00 0.00 O ATOM 448 CB HIS B 10 -1.933 3.057 -4.711 1.00 0.00 C ATOM 449 CG HIS B 10 -2.686 3.625 -5.892 1.00 0.00 C ATOM 450 ND1 HIS B 10 -2.293 3.516 -7.231 1.00 0.00 N ATOM 451 CD2 HIS B 10 -3.848 4.337 -5.836 1.00 0.00 C ATOM 452 CE1 HIS B 10 -3.230 4.162 -7.947 1.00 0.00 C ATOM 453 NE2 HIS B 10 -4.175 4.665 -7.134 1.00 0.00 N ATOM 0 H HIS B 10 -4.713 2.225 -3.537 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.184 1.282 -4.624 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.690 3.870 -4.027 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.988 2.644 -5.064 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.404 4.594 -4.947 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.224 4.262 -9.022 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.994 5.198 -7.427 1.00 0.00 H new ATOM 461 N LEU B 11 -1.516 1.234 -1.852 1.00 0.00 N ATOM 462 CA LEU B 11 -0.552 0.464 -1.051 1.00 0.00 C ATOM 463 C LEU B 11 -0.873 -1.038 -1.052 1.00 0.00 C ATOM 464 O LEU B 11 0.016 -1.859 -1.268 1.00 0.00 O ATOM 465 CB LEU B 11 -0.509 1.044 0.378 1.00 0.00 C ATOM 466 CG LEU B 11 0.501 0.352 1.319 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.948 0.495 0.839 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.397 0.954 2.720 1.00 0.00 C ATOM 0 H LEU B 11 -2.028 1.929 -1.308 1.00 0.00 H new ATOM 0 HA LEU B 11 0.436 0.557 -1.501 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.264 2.104 0.319 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.504 0.971 0.817 1.00 0.00 H new ATOM 0 HG LEU B 11 0.248 -0.708 1.326 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.615 -0.010 1.538 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.050 0.046 -0.149 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.211 1.551 0.786 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.111 0.463 3.381 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.618 2.020 2.675 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.612 0.808 3.105 1.00 0.00 H new ATOM 480 N VAL B 12 -2.146 -1.404 -0.877 1.00 0.00 N ATOM 481 CA VAL B 12 -2.589 -2.802 -0.926 1.00 0.00 C ATOM 482 C VAL B 12 -2.443 -3.397 -2.328 1.00 0.00 C ATOM 483 O VAL B 12 -2.005 -4.534 -2.457 1.00 0.00 O ATOM 484 CB VAL B 12 -4.022 -2.957 -0.389 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.086 -2.560 1.090 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.086 -2.158 -1.157 1.00 0.00 C ATOM 0 H VAL B 12 -2.899 -0.740 -0.697 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.932 -3.372 -0.269 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.259 -4.012 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.107 -2.676 1.454 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.420 -3.201 1.668 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.777 -1.521 1.201 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.064 -2.329 -0.707 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.846 -1.096 -1.112 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.103 -2.482 -2.198 1.00 0.00 H new ATOM 496 N GLU B 13 -2.713 -2.624 -3.385 1.00 0.00 N ATOM 497 CA GLU B 13 -2.554 -3.072 -4.779 1.00 0.00 C ATOM 498 C GLU B 13 -1.083 -3.316 -5.143 1.00 0.00 C ATOM 499 O GLU B 13 -0.771 -4.302 -5.813 1.00 0.00 O ATOM 500 CB GLU B 13 -3.175 -2.058 -5.753 1.00 0.00 C ATOM 501 CG GLU B 13 -4.691 -1.922 -5.563 1.00 0.00 C ATOM 502 CD GLU B 13 -5.300 -0.997 -6.633 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.379 0.233 -6.401 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.714 -1.495 -7.709 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.050 -1.665 -3.301 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.081 -4.022 -4.868 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -2.704 -1.085 -5.610 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.966 -2.366 -6.777 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.158 -2.905 -5.619 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -4.903 -1.525 -4.570 1.00 0.00 H new ATOM 511 N ALA B 14 -0.171 -2.472 -4.648 1.00 0.00 N ATOM 512 CA ALA B 14 1.266 -2.699 -4.750 1.00 0.00 C ATOM 513 C ALA B 14 1.673 -3.987 -4.009 1.00 0.00 C ATOM 514 O ALA B 14 2.329 -4.858 -4.580 1.00 0.00 O ATOM 515 CB ALA B 14 1.992 -1.459 -4.211 1.00 0.00 C ATOM 0 H ALA B 14 -0.416 -1.608 -4.163 1.00 0.00 H new ATOM 0 HA ALA B 14 1.552 -2.846 -5.791 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.069 -1.610 -4.279 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.710 -0.587 -4.801 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.713 -1.298 -3.170 1.00 0.00 H new ATOM 521 N LEU B 15 1.227 -4.165 -2.761 1.00 0.00 N ATOM 522 CA LEU B 15 1.590 -5.321 -1.936 1.00 0.00 C ATOM 523 C LEU B 15 1.021 -6.646 -2.465 1.00 0.00 C ATOM 524 O LEU B 15 1.747 -7.641 -2.482 1.00 0.00 O ATOM 525 CB LEU B 15 1.185 -5.050 -0.476 1.00 0.00 C ATOM 526 CG LEU B 15 2.047 -3.964 0.199 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.450 -3.558 1.546 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.471 -4.455 0.447 1.00 0.00 C ATOM 0 H LEU B 15 0.602 -3.509 -2.293 1.00 0.00 H new ATOM 0 HA LEU B 15 2.672 -5.446 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.139 -4.746 -0.446 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.264 -5.975 0.095 1.00 0.00 H new ATOM 0 HG LEU B 15 2.066 -3.112 -0.480 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.074 -2.791 2.004 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.445 -3.165 1.395 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.405 -4.428 2.201 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.051 -3.664 0.924 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.446 -5.329 1.097 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.934 -4.722 -0.503 1.00 0.00 H new ATOM 540 N TYR B 16 -0.209 -6.666 -2.990 1.00 0.00 N ATOM 541 CA TYR B 16 -0.786 -7.844 -3.651 1.00 0.00 C ATOM 542 C TYR B 16 0.061 -8.336 -4.836 1.00 0.00 C ATOM 543 O TYR B 16 0.084 -9.537 -5.094 1.00 0.00 O ATOM 544 CB TYR B 16 -2.223 -7.553 -4.128 1.00 0.00 C ATOM 545 CG TYR B 16 -3.281 -7.509 -3.036 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.342 -8.532 -2.070 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.226 -6.464 -2.998 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.272 -8.465 -1.020 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.173 -6.399 -1.957 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.183 -7.388 -0.950 1.00 0.00 C ATOM 551 OH TYR B 16 -6.069 -7.298 0.078 1.00 0.00 O ATOM 0 H TYR B 16 -0.836 -5.862 -2.969 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.800 -8.638 -2.905 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.226 -6.597 -4.651 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.507 -8.315 -4.854 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.669 -9.374 -2.137 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.224 -5.709 -3.771 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.291 -9.238 -0.265 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.891 -5.593 -1.929 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.618 -6.494 -0.033 1.00 0.00 H new ATOM 561 N LEU B 17 0.788 -7.450 -5.528 1.00 0.00 N ATOM 562 CA LEU B 17 1.663 -7.799 -6.656 1.00 0.00 C ATOM 563 C LEU B 17 3.112 -8.114 -6.231 1.00 0.00 C ATOM 564 O LEU B 17 3.761 -8.959 -6.850 1.00 0.00 O ATOM 565 CB LEU B 17 1.613 -6.653 -7.686 1.00 0.00 C ATOM 566 CG LEU B 17 0.237 -6.461 -8.358 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.242 -5.183 -9.197 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.129 -7.631 -9.277 1.00 0.00 C ATOM 0 H LEU B 17 0.785 -6.452 -5.316 1.00 0.00 H new ATOM 0 HA LEU B 17 1.293 -8.722 -7.102 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.895 -5.724 -7.192 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.358 -6.842 -8.459 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.500 -6.402 -7.557 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.732 -5.054 -9.669 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.451 -4.327 -8.555 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.011 -5.256 -9.966 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.105 -7.449 -9.726 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.620 -7.724 -10.063 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.163 -8.553 -8.696 1.00 0.00 H new ATOM 580 N VAL B 18 3.620 -7.465 -5.178 1.00 0.00 N ATOM 581 CA VAL B 18 5.028 -7.555 -4.726 1.00 0.00 C ATOM 582 C VAL B 18 5.270 -8.721 -3.764 1.00 0.00 C ATOM 583 O VAL B 18 6.318 -9.367 -3.821 1.00 0.00 O ATOM 584 CB VAL B 18 5.447 -6.206 -4.100 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.829 -6.181 -3.432 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.478 -5.148 -5.204 1.00 0.00 C ATOM 0 H VAL B 18 3.056 -6.845 -4.597 1.00 0.00 H new ATOM 0 HA VAL B 18 5.651 -7.761 -5.597 1.00 0.00 H new ATOM 0 HB VAL B 18 4.712 -6.019 -3.317 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.020 -5.187 -3.027 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.856 -6.913 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.594 -6.425 -4.169 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.772 -4.188 -4.780 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.196 -5.442 -5.969 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.488 -5.059 -5.651 1.00 0.00 H new ATOM 596 N CYS B 19 4.304 -9.020 -2.896 1.00 0.00 N ATOM 597 CA CYS B 19 4.456 -9.990 -1.806 1.00 0.00 C ATOM 598 C CYS B 19 4.181 -11.448 -2.218 1.00 0.00 C ATOM 599 O CYS B 19 3.193 -12.051 -1.792 1.00 0.00 O ATOM 600 CB CYS B 19 3.612 -9.548 -0.605 1.00 0.00 C ATOM 601 SG CYS B 19 4.019 -7.934 0.104 1.00 0.00 S ATOM 0 H CYS B 19 3.380 -8.590 -2.929 1.00 0.00 H new ATOM 0 HA CYS B 19 5.508 -9.993 -1.519 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.565 -9.535 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.709 -10.301 0.178 1.00 0.00 H new ATOM 606 N GLY B 20 5.071 -12.013 -3.037 1.00 0.00 N ATOM 607 CA GLY B 20 5.133 -13.441 -3.377 1.00 0.00 C ATOM 608 C GLY B 20 5.675 -13.707 -4.785 1.00 0.00 C ATOM 609 O GLY B 20 5.819 -12.787 -5.592 1.00 0.00 O ATOM 0 H GLY B 20 5.798 -11.469 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.763 -13.953 -2.650 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.135 -13.871 -3.292 1.00 0.00 H new