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 Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.601 K(o=0.6,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 154:sc= 0.273 USER MOD Single : A 21 ASN : amide:sc= -0.203 K(o=-0.2,f=-2!) USER MOD Single : B 1 PHE N :NH3+ 146:sc= 0.306 (180deg=0.117) USER MOD Single : B 3 ASN : amide:sc= -0.106 K(o=-0.11,f=-2) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.262 K(o=0.26,f=-2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0291 K(o=-0.029,f=-0.74) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 1.892 3.492 4.645 1.00 0.00 N ATOM 78 CA CYS A 6 3.010 4.257 4.078 1.00 0.00 C ATOM 79 C CYS A 6 2.458 5.439 3.256 1.00 0.00 C ATOM 80 O CYS A 6 2.040 5.263 2.108 1.00 0.00 O ATOM 81 CB CYS A 6 3.911 3.321 3.261 1.00 0.00 C ATOM 82 SG CYS A 6 5.487 4.073 2.771 1.00 0.00 S ATOM 0 HA CYS A 6 3.629 4.681 4.869 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.113 2.423 3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.375 3.005 2.366 1.00 0.00 H new ATOM 87 N CYS A 7 2.370 6.619 3.887 1.00 0.00 N ATOM 88 CA CYS A 7 1.563 7.745 3.395 1.00 0.00 C ATOM 89 C CYS A 7 2.257 9.122 3.443 1.00 0.00 C ATOM 90 O CYS A 7 1.917 10.001 2.651 1.00 0.00 O ATOM 91 CB CYS A 7 0.252 7.770 4.198 1.00 0.00 C ATOM 92 SG CYS A 7 -1.186 8.422 3.308 1.00 0.00 S ATOM 0 H CYS A 7 2.860 6.820 4.759 1.00 0.00 H new ATOM 0 HA CYS A 7 1.388 7.574 2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.026 6.755 4.526 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.406 8.369 5.096 1.00 0.00 H new ATOM 97 N THR A 8 3.240 9.329 4.329 1.00 0.00 N ATOM 98 CA THR A 8 4.027 10.581 4.391 1.00 0.00 C ATOM 99 C THR A 8 5.017 10.673 3.222 1.00 0.00 C ATOM 100 O THR A 8 5.165 11.726 2.597 1.00 0.00 O ATOM 101 CB THR A 8 4.786 10.685 5.728 1.00 0.00 C ATOM 102 OG1 THR A 8 3.906 10.426 6.806 1.00 0.00 O ATOM 103 CG2 THR A 8 5.386 12.073 5.959 1.00 0.00 C ATOM 0 H THR A 8 3.517 8.637 5.026 1.00 0.00 H new ATOM 0 HA THR A 8 3.326 11.412 4.317 1.00 0.00 H new ATOM 0 HB THR A 8 5.591 9.952 5.678 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.396 10.492 7.652 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.909 12.089 6.915 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.088 12.304 5.158 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.589 12.817 5.969 1.00 0.00 H new ATOM 111 N SER A 9 5.633 9.542 2.872 1.00 0.00 N ATOM 112 CA SER A 9 6.583 9.374 1.763 1.00 0.00 C ATOM 113 C SER A 9 6.194 8.170 0.901 1.00 0.00 C ATOM 114 O SER A 9 5.528 7.246 1.375 1.00 0.00 O ATOM 115 CB SER A 9 8.011 9.196 2.299 1.00 0.00 C ATOM 116 OG SER A 9 8.414 10.334 3.047 1.00 0.00 O ATOM 0 H SER A 9 5.476 8.671 3.379 1.00 0.00 H new ATOM 0 HA SER A 9 6.549 10.272 1.147 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.060 8.306 2.927 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.699 9.039 1.468 1.00 0.00 H new ATOM 0 HG SER A 9 9.326 10.200 3.381 1.00 0.00 H new ATOM 122 N ILE A 10 6.621 8.161 -0.363 1.00 0.00 N ATOM 123 CA ILE A 10 6.340 7.067 -1.301 1.00 0.00 C ATOM 124 C ILE A 10 7.234 5.867 -0.959 1.00 0.00 C ATOM 125 O ILE A 10 8.462 5.976 -1.018 1.00 0.00 O ATOM 126 CB ILE A 10 6.528 7.495 -2.779 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.984 8.899 -3.123 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.786 6.491 -3.670 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.010 10.026 -2.952 1.00 0.00 C ATOM 0 H ILE A 10 7.175 8.915 -0.769 1.00 0.00 H new ATOM 0 HA ILE A 10 5.292 6.787 -1.194 1.00 0.00 H new ATOM 0 HB ILE A 10 7.605 7.519 -2.947 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.630 8.897 -4.154 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.121 9.108 -2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.906 6.775 -4.716 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.197 5.494 -3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.727 6.490 -3.413 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.550 10.979 -3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.347 10.057 -1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.863 9.844 -3.605 1.00 0.00 H new ATOM 141 N CYS A 11 6.641 4.722 -0.608 1.00 0.00 N ATOM 142 CA CYS A 11 7.410 3.510 -0.311 1.00 0.00 C ATOM 143 C CYS A 11 8.098 2.942 -1.567 1.00 0.00 C ATOM 144 O CYS A 11 7.457 2.694 -2.590 1.00 0.00 O ATOM 145 CB CYS A 11 6.539 2.448 0.381 1.00 0.00 C ATOM 146 SG CYS A 11 6.620 2.487 2.190 1.00 0.00 S ATOM 0 H CYS A 11 5.631 4.609 -0.523 1.00 0.00 H new ATOM 0 HA CYS A 11 8.199 3.795 0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.503 2.586 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.846 1.461 0.036 1.00 0.00 H new ATOM 151 N SER A 12 9.403 2.677 -1.461 1.00 0.00 N ATOM 152 CA SER A 12 10.156 1.860 -2.422 1.00 0.00 C ATOM 153 C SER A 12 9.710 0.393 -2.359 1.00 0.00 C ATOM 154 O SER A 12 9.220 -0.069 -1.325 1.00 0.00 O ATOM 155 CB SER A 12 11.658 1.990 -2.134 1.00 0.00 C ATOM 156 OG SER A 12 12.417 1.200 -3.036 1.00 0.00 O ATOM 0 H SER A 12 9.977 3.028 -0.694 1.00 0.00 H new ATOM 0 HA SER A 12 9.956 2.220 -3.431 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.959 3.034 -2.217 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.864 1.679 -1.110 1.00 0.00 H new ATOM 0 HG SER A 12 13.371 1.300 -2.835 1.00 0.00 H new ATOM 162 N LEU A 13 9.925 -0.380 -3.427 1.00 0.00 N ATOM 163 CA LEU A 13 9.624 -1.817 -3.460 1.00 0.00 C ATOM 164 C LEU A 13 10.388 -2.595 -2.373 1.00 0.00 C ATOM 165 O LEU A 13 9.850 -3.546 -1.814 1.00 0.00 O ATOM 166 CB LEU A 13 9.901 -2.333 -4.883 1.00 0.00 C ATOM 167 CG LEU A 13 9.403 -3.770 -5.151 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.988 -3.922 -6.617 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.479 -4.829 -4.887 1.00 0.00 C ATOM 0 H LEU A 13 10.316 -0.025 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 13 8.572 -1.982 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.430 -1.659 -5.598 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.975 -2.294 -5.068 1.00 0.00 H new ATOM 0 HG LEU A 13 8.565 -3.926 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.639 -4.940 -6.793 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.186 -3.219 -6.843 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.843 -3.716 -7.261 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.073 -5.819 -5.092 1.00 0.00 H new ATOM 0 HD22 LEU A 13 11.336 -4.647 -5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.795 -4.775 -3.845 1.00 0.00 H new ATOM 181 N TYR A 14 11.585 -2.139 -1.985 1.00 0.00 N ATOM 182 CA TYR A 14 12.329 -2.658 -0.826 1.00 0.00 C ATOM 183 C TYR A 14 11.553 -2.505 0.500 1.00 0.00 C ATOM 184 O TYR A 14 11.603 -3.381 1.365 1.00 0.00 O ATOM 185 CB TYR A 14 13.674 -1.920 -0.750 1.00 0.00 C ATOM 186 CG TYR A 14 14.491 -2.249 0.488 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.304 -3.399 0.515 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.399 -1.425 1.629 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.023 -3.728 1.681 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.108 -1.757 2.798 1.00 0.00 C ATOM 191 CZ TYR A 14 15.924 -2.908 2.829 1.00 0.00 C ATOM 192 OH TYR A 14 16.608 -3.222 3.964 1.00 0.00 O ATOM 0 H TYR A 14 12.073 -1.388 -2.473 1.00 0.00 H new ATOM 0 HA TYR A 14 12.481 -3.728 -0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.261 -2.164 -1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.489 -0.846 -0.776 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.376 -4.029 -0.359 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.783 -0.538 1.605 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.650 -4.607 1.698 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.028 -1.130 3.673 1.00 0.00 H new ATOM 0 HH TYR A 14 16.425 -2.550 4.653 1.00 0.00 H new ATOM 202 N GLN A 15 10.794 -1.416 0.655 1.00 0.00 N ATOM 203 CA GLN A 15 9.968 -1.165 1.846 1.00 0.00 C ATOM 204 C GLN A 15 8.684 -1.999 1.808 1.00 0.00 C ATOM 205 O GLN A 15 8.232 -2.490 2.841 1.00 0.00 O ATOM 206 CB GLN A 15 9.615 0.323 1.966 1.00 0.00 C ATOM 207 CG GLN A 15 10.866 1.209 2.026 1.00 0.00 C ATOM 208 CD GLN A 15 10.523 2.692 2.100 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.570 3.406 1.108 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.154 3.210 3.252 1.00 0.00 N ATOM 0 H GLN A 15 10.733 -0.677 -0.046 1.00 0.00 H new ATOM 0 HA GLN A 15 10.552 -1.459 2.718 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.002 0.620 1.115 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.015 0.482 2.862 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.462 0.933 2.895 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.481 1.024 1.146 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.112 2.623 4.085 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.910 4.199 3.312 1.00 0.00 H new ATOM 219 N LEU A 16 8.132 -2.220 0.611 1.00 0.00 N ATOM 220 CA LEU A 16 7.007 -3.138 0.421 1.00 0.00 C ATOM 221 C LEU A 16 7.421 -4.590 0.728 1.00 0.00 C ATOM 222 O LEU A 16 6.724 -5.290 1.458 1.00 0.00 O ATOM 223 CB LEU A 16 6.427 -3.004 -0.999 1.00 0.00 C ATOM 224 CG LEU A 16 5.959 -1.600 -1.404 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.228 -1.651 -2.744 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.038 -0.935 -0.381 1.00 0.00 C ATOM 0 H LEU A 16 8.450 -1.771 -0.248 1.00 0.00 H new ATOM 0 HA LEU A 16 6.222 -2.866 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.183 -3.333 -1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.583 -3.688 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 16 6.866 -1.000 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.902 -0.648 -3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.900 -2.037 -3.511 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.360 -2.305 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.750 0.054 -0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.145 -1.545 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.561 -0.838 0.571 1.00 0.00 H new ATOM 238 N GLU A 17 8.602 -5.020 0.273 1.00 0.00 N ATOM 239 CA GLU A 17 9.214 -6.308 0.634 1.00 0.00 C ATOM 240 C GLU A 17 9.435 -6.448 2.149 1.00 0.00 C ATOM 241 O GLU A 17 9.253 -7.535 2.693 1.00 0.00 O ATOM 242 CB GLU A 17 10.557 -6.476 -0.098 1.00 0.00 C ATOM 243 CG GLU A 17 10.420 -6.885 -1.571 1.00 0.00 C ATOM 244 CD GLU A 17 10.292 -8.414 -1.742 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.390 -9.032 -1.129 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 11.111 -9.008 -2.485 1.00 0.00 O ATOM 0 H GLU A 17 9.173 -4.473 -0.370 1.00 0.00 H new ATOM 0 HA GLU A 17 8.519 -7.090 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.109 -5.538 -0.042 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.151 -7.227 0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.545 -6.398 -2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.288 -6.530 -2.127 1.00 0.00 H new ATOM 253 N ASN A 18 9.749 -5.357 2.860 1.00 0.00 N ATOM 254 CA ASN A 18 9.836 -5.349 4.324 1.00 0.00 C ATOM 255 C ASN A 18 8.465 -5.567 5.012 1.00 0.00 C ATOM 256 O ASN A 18 8.426 -6.079 6.132 1.00 0.00 O ATOM 257 CB ASN A 18 10.545 -4.056 4.767 1.00 0.00 C ATOM 258 CG ASN A 18 10.741 -3.979 6.272 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.643 -4.580 6.838 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.909 -3.235 6.969 1.00 0.00 N ATOM 0 H ASN A 18 9.950 -4.453 2.433 1.00 0.00 H new ATOM 0 HA ASN A 18 10.431 -6.202 4.652 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.515 -3.992 4.275 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.963 -3.196 4.436 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.017 -3.160 7.981 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.156 -2.733 6.498 1.00 0.00 H new ATOM 267 N TYR A 19 7.338 -5.261 4.353 1.00 0.00 N ATOM 268 CA TYR A 19 6.003 -5.652 4.824 1.00 0.00 C ATOM 269 C TYR A 19 5.664 -7.111 4.465 1.00 0.00 C ATOM 270 O TYR A 19 5.018 -7.798 5.255 1.00 0.00 O ATOM 271 CB TYR A 19 4.952 -4.670 4.285 1.00 0.00 C ATOM 272 CG TYR A 19 5.230 -3.196 4.552 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.757 -2.767 5.790 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.948 -2.243 3.555 1.00 0.00 C ATOM 275 CE1 TYR A 19 6.006 -1.401 6.023 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.211 -0.877 3.775 1.00 0.00 C ATOM 277 CZ TYR A 19 5.738 -0.451 5.013 1.00 0.00 C ATOM 278 OH TYR A 19 5.966 0.871 5.235 1.00 0.00 O ATOM 0 H TYR A 19 7.327 -4.736 3.479 1.00 0.00 H new ATOM 0 HA TYR A 19 5.997 -5.602 5.913 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.863 -4.815 3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.986 -4.924 4.721 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.970 -3.491 6.563 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.526 -2.562 2.613 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.402 -1.079 6.975 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.009 -0.156 2.997 1.00 0.00 H new ATOM 0 HH TYR A 19 6.133 1.322 4.381 1.00 0.00 H new ATOM 288 N CYS A 20 6.147 -7.616 3.321 1.00 0.00 N ATOM 289 CA CYS A 20 5.988 -9.015 2.893 1.00 0.00 C ATOM 290 C CYS A 20 6.893 -10.016 3.651 1.00 0.00 C ATOM 291 O CYS A 20 6.605 -11.215 3.672 1.00 0.00 O ATOM 292 CB CYS A 20 6.245 -9.108 1.385 1.00 0.00 C ATOM 293 SG CYS A 20 5.324 -7.942 0.345 1.00 0.00 S ATOM 0 H CYS A 20 6.671 -7.052 2.652 1.00 0.00 H new ATOM 0 HA CYS A 20 4.965 -9.304 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.310 -8.958 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.008 -10.120 1.058 1.00 0.00 H new ATOM 298 N ASN A 21 7.981 -9.541 4.267 1.00 0.00 N ATOM 299 CA ASN A 21 8.951 -10.321 5.042 1.00 0.00 C ATOM 300 C ASN A 21 9.479 -9.500 6.237 1.00 0.00 C ATOM 301 O ASN A 21 10.335 -8.617 6.083 1.00 0.00 O ATOM 302 CB ASN A 21 10.079 -10.778 4.091 1.00 0.00 C ATOM 303 CG ASN A 21 11.164 -11.617 4.759 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.168 -11.879 5.956 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.142 -12.057 3.999 1.00 0.00 N ATOM 0 H ASN A 21 8.221 -8.550 4.237 1.00 0.00 H new ATOM 0 HA ASN A 21 8.478 -11.206 5.468 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.640 -11.355 3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.541 -9.897 3.645 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.895 -12.611 4.407 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.148 -11.844 3.001 1.00 0.00 H new ATOM 313 N PHE B 1 5.039 1.794 -9.262 1.00 0.00 N ATOM 314 CA PHE B 1 3.742 2.139 -8.673 1.00 0.00 C ATOM 315 C PHE B 1 3.514 3.665 -8.617 1.00 0.00 C ATOM 316 O PHE B 1 4.394 4.443 -9.004 1.00 0.00 O ATOM 317 CB PHE B 1 3.616 1.476 -7.293 1.00 0.00 C ATOM 318 CG PHE B 1 3.802 -0.032 -7.294 1.00 0.00 C ATOM 319 CD1 PHE B 1 2.861 -0.853 -7.943 1.00 0.00 C ATOM 320 CD2 PHE B 1 4.915 -0.618 -6.657 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.035 -2.248 -7.967 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.084 -2.015 -6.674 1.00 0.00 C ATOM 323 CZ PHE B 1 4.146 -2.831 -7.330 1.00 0.00 C ATOM 0 H1 PHE B 1 5.412 0.939 -8.803 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.922 1.617 -10.280 1.00 0.00 H new ATOM 0 H3 PHE B 1 5.704 2.581 -9.122 1.00 0.00 H new ATOM 0 HA PHE B 1 2.952 1.751 -9.316 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.353 1.919 -6.623 1.00 0.00 H new ATOM 0 HB3 PHE B 1 2.633 1.707 -6.882 1.00 0.00 H new ATOM 0 HD1 PHE B 1 2.002 -0.410 -8.424 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.639 0.006 -6.155 1.00 0.00 H new ATOM 0 HE1 PHE B 1 2.315 -2.873 -8.475 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.936 -2.461 -6.182 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.278 -3.903 -7.345 1.00 0.00 H new ATOM 333 N VAL B 2 2.323 4.112 -8.191 1.00 0.00 N ATOM 334 CA VAL B 2 1.887 5.510 -8.373 1.00 0.00 C ATOM 335 C VAL B 2 2.681 6.502 -7.508 1.00 0.00 C ATOM 336 O VAL B 2 2.828 6.327 -6.296 1.00 0.00 O ATOM 337 CB VAL B 2 0.356 5.649 -8.219 1.00 0.00 C ATOM 338 CG1 VAL B 2 -0.134 5.727 -6.767 1.00 0.00 C ATOM 339 CG2 VAL B 2 -0.162 6.873 -8.981 1.00 0.00 C ATOM 0 H VAL B 2 1.639 3.524 -7.715 1.00 0.00 H new ATOM 0 HA VAL B 2 2.121 5.787 -9.401 1.00 0.00 H new ATOM 0 HB VAL B 2 -0.048 4.729 -8.642 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -1.220 5.823 -6.754 1.00 0.00 H new ATOM 0 HG12 VAL B 2 0.156 4.821 -6.236 1.00 0.00 H new ATOM 0 HG13 VAL B 2 0.313 6.593 -6.278 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -1.242 6.949 -8.857 1.00 0.00 H new ATOM 0 HG22 VAL B 2 0.312 7.773 -8.589 1.00 0.00 H new ATOM 0 HG23 VAL B 2 0.075 6.770 -10.040 1.00 0.00 H new ATOM 349 N ASN B 3 3.191 7.561 -8.140 1.00 0.00 N ATOM 350 CA ASN B 3 4.001 8.609 -7.520 1.00 0.00 C ATOM 351 C ASN B 3 3.613 9.981 -8.121 1.00 0.00 C ATOM 352 O ASN B 3 3.871 10.231 -9.300 1.00 0.00 O ATOM 353 CB ASN B 3 5.487 8.261 -7.743 1.00 0.00 C ATOM 354 CG ASN B 3 6.458 9.253 -7.117 1.00 0.00 C ATOM 355 OD1 ASN B 3 6.091 10.233 -6.486 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.742 9.023 -7.268 1.00 0.00 N ATOM 0 H ASN B 3 3.045 7.717 -9.137 1.00 0.00 H new ATOM 0 HA ASN B 3 3.823 8.671 -6.446 1.00 0.00 H new ATOM 0 HB2 ASN B 3 5.682 7.270 -7.334 1.00 0.00 H new ATOM 0 HB3 ASN B 3 5.680 8.207 -8.814 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.426 9.660 -6.860 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.056 8.207 -7.793 1.00 0.00 H new ATOM 363 N GLN B 4 2.982 10.897 -7.382 1.00 0.00 N ATOM 364 CA GLN B 4 2.538 10.788 -5.982 1.00 0.00 C ATOM 365 C GLN B 4 1.389 9.756 -5.801 1.00 0.00 C ATOM 366 O GLN B 4 0.548 9.618 -6.687 1.00 0.00 O ATOM 367 CB GLN B 4 2.166 12.205 -5.493 1.00 0.00 C ATOM 368 CG GLN B 4 0.911 12.810 -6.148 1.00 0.00 C ATOM 369 CD GLN B 4 0.678 14.251 -5.695 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.025 15.210 -6.372 1.00 0.00 O ATOM 371 NE2 GLN B 4 0.094 14.467 -4.532 1.00 0.00 N ATOM 0 H GLN B 4 2.748 11.809 -7.775 1.00 0.00 H new ATOM 0 HA GLN B 4 3.347 10.397 -5.365 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.015 12.173 -4.414 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.010 12.870 -5.677 1.00 0.00 H new ATOM 0 HG2 GLN B 4 1.017 12.782 -7.233 1.00 0.00 H new ATOM 0 HG3 GLN B 4 0.041 12.204 -5.896 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -0.201 13.679 -3.955 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -0.062 15.422 -4.209 1.00 0.00 H new ATOM 380 N HIS B 5 1.274 9.003 -4.697 1.00 0.00 N ATOM 381 CA HIS B 5 2.142 8.958 -3.502 1.00 0.00 C ATOM 382 C HIS B 5 2.185 7.571 -2.816 1.00 0.00 C ATOM 383 O HIS B 5 2.486 7.479 -1.625 1.00 0.00 O ATOM 384 CB HIS B 5 1.671 10.034 -2.501 1.00 0.00 C ATOM 385 CG HIS B 5 2.822 10.684 -1.775 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.799 11.476 -2.379 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.126 10.544 -0.453 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.667 11.794 -1.405 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.274 11.271 -0.232 1.00 0.00 N ATOM 0 H HIS B 5 0.499 8.347 -4.606 1.00 0.00 H new ATOM 0 HA HIS B 5 3.161 9.156 -3.835 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.102 10.797 -3.032 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.996 9.581 -1.775 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.573 9.973 0.279 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.558 12.388 -1.545 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.744 11.391 0.665 1.00 0.00 H new ATOM 397 N LEU B 6 1.808 6.495 -3.524 1.00 0.00 N ATOM 398 CA LEU B 6 1.190 5.299 -2.924 1.00 0.00 C ATOM 399 C LEU B 6 0.063 5.706 -1.942 1.00 0.00 C ATOM 400 O LEU B 6 -0.772 6.541 -2.302 1.00 0.00 O ATOM 401 CB LEU B 6 2.259 4.324 -2.365 1.00 0.00 C ATOM 402 CG LEU B 6 3.007 3.501 -3.431 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.091 2.667 -2.748 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.075 2.534 -4.160 1.00 0.00 C ATOM 0 H LEU B 6 1.923 6.428 -4.535 1.00 0.00 H new ATOM 0 HA LEU B 6 0.689 4.714 -3.695 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.988 4.897 -1.792 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.776 3.637 -1.670 1.00 0.00 H new ATOM 0 HG LEU B 6 3.428 4.202 -4.152 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.625 2.081 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.791 3.328 -2.237 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.631 1.996 -2.023 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.642 1.973 -4.903 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.634 1.843 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.283 3.096 -4.656 1.00 0.00 H new ATOM 416 N CYS B 7 0.018 5.132 -0.733 1.00 0.00 N ATOM 417 CA CYS B 7 -1.101 5.210 0.216 1.00 0.00 C ATOM 418 C CYS B 7 -2.454 4.745 -0.385 1.00 0.00 C ATOM 419 O CYS B 7 -2.516 4.252 -1.519 1.00 0.00 O ATOM 420 CB CYS B 7 -1.117 6.620 0.832 1.00 0.00 C ATOM 421 SG CYS B 7 -1.970 6.761 2.427 1.00 0.00 S ATOM 0 H CYS B 7 0.794 4.576 -0.373 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.947 4.492 1.022 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.087 6.955 0.959 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.589 7.302 0.125 1.00 0.00 H new ATOM 426 N GLY B 8 -3.540 4.837 0.388 1.00 0.00 N ATOM 427 CA GLY B 8 -4.901 4.496 -0.039 1.00 0.00 C ATOM 428 C GLY B 8 -5.025 3.067 -0.575 1.00 0.00 C ATOM 429 O GLY B 8 -4.411 2.133 -0.045 1.00 0.00 O ATOM 0 H GLY B 8 -3.496 5.160 1.355 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.581 4.621 0.803 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.218 5.196 -0.812 1.00 0.00 H new ATOM 433 N SER B 9 -5.786 2.898 -1.657 1.00 0.00 N ATOM 434 CA SER B 9 -5.911 1.619 -2.370 1.00 0.00 C ATOM 435 C SER B 9 -4.616 1.206 -3.085 1.00 0.00 C ATOM 436 O SER B 9 -4.329 0.014 -3.186 1.00 0.00 O ATOM 437 CB SER B 9 -7.046 1.693 -3.402 1.00 0.00 C ATOM 438 OG SER B 9 -8.260 2.132 -2.804 1.00 0.00 O ATOM 0 H SER B 9 -6.339 3.649 -2.069 1.00 0.00 H new ATOM 0 HA SER B 9 -6.130 0.866 -1.613 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.766 2.375 -4.205 1.00 0.00 H new ATOM 0 HB3 SER B 9 -7.194 0.712 -3.854 1.00 0.00 H new ATOM 0 HG SER B 9 -8.964 2.171 -3.484 1.00 0.00 H new ATOM 444 N HIS B 10 -3.793 2.155 -3.553 1.00 0.00 N ATOM 445 CA HIS B 10 -2.624 1.822 -4.380 1.00 0.00 C ATOM 446 C HIS B 10 -1.505 1.127 -3.592 1.00 0.00 C ATOM 447 O HIS B 10 -0.817 0.273 -4.143 1.00 0.00 O ATOM 448 CB HIS B 10 -2.115 3.048 -5.155 1.00 0.00 C ATOM 449 CG HIS B 10 -1.641 2.669 -6.541 1.00 0.00 C ATOM 450 ND1 HIS B 10 -0.360 2.227 -6.893 1.00 0.00 N ATOM 451 CD2 HIS B 10 -2.439 2.617 -7.647 1.00 0.00 C ATOM 452 CE1 HIS B 10 -0.426 1.908 -8.197 1.00 0.00 C ATOM 453 NE2 HIS B 10 -1.658 2.144 -8.677 1.00 0.00 N ATOM 0 H HIS B 10 -3.913 3.152 -3.375 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.964 1.090 -5.113 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -2.911 3.788 -5.231 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.298 3.514 -4.605 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.482 2.893 -7.703 1.00 0.00 H new ATOM 0 HE1 HIS B 10 0.396 1.517 -8.777 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.963 1.998 -9.639 1.00 0.00 H new ATOM 461 N LEU B 11 -1.367 1.409 -2.289 1.00 0.00 N ATOM 462 CA LEU B 11 -0.417 0.701 -1.419 1.00 0.00 C ATOM 463 C LEU B 11 -0.749 -0.794 -1.286 1.00 0.00 C ATOM 464 O LEU B 11 0.142 -1.633 -1.418 1.00 0.00 O ATOM 465 CB LEU B 11 -0.357 1.395 -0.046 1.00 0.00 C ATOM 466 CG LEU B 11 0.665 0.772 0.927 1.00 0.00 C ATOM 467 CD1 LEU B 11 2.103 0.885 0.422 1.00 0.00 C ATOM 468 CD2 LEU B 11 0.593 1.492 2.270 1.00 0.00 C ATOM 0 H LEU B 11 -1.907 2.130 -1.810 1.00 0.00 H new ATOM 0 HA LEU B 11 0.569 0.749 -1.882 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.110 2.447 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.346 1.360 0.411 1.00 0.00 H new ATOM 0 HG LEU B 11 0.408 -0.283 1.017 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.780 0.431 1.146 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.195 0.369 -0.534 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.362 1.936 0.293 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.315 1.052 2.958 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.823 2.548 2.129 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.410 1.391 2.684 1.00 0.00 H new ATOM 480 N VAL B 12 -2.022 -1.146 -1.066 1.00 0.00 N ATOM 481 CA VAL B 12 -2.438 -2.550 -0.994 1.00 0.00 C ATOM 482 C VAL B 12 -2.427 -3.208 -2.374 1.00 0.00 C ATOM 483 O VAL B 12 -1.972 -4.340 -2.488 1.00 0.00 O ATOM 484 CB VAL B 12 -3.778 -2.732 -0.263 1.00 0.00 C ATOM 485 CG1 VAL B 12 -3.644 -2.278 1.195 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.975 -2.004 -0.878 1.00 0.00 C ATOM 0 H VAL B 12 -2.781 -0.477 -0.935 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.698 -3.071 -0.387 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.990 -3.798 -0.351 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.598 -2.410 1.706 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.880 -2.874 1.693 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.359 -1.226 1.224 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.866 -2.202 -0.283 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.780 -0.932 -0.894 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.133 -2.359 -1.896 1.00 0.00 H new ATOM 496 N GLU B 13 -2.794 -2.489 -3.438 1.00 0.00 N ATOM 497 CA GLU B 13 -2.673 -2.983 -4.820 1.00 0.00 C ATOM 498 C GLU B 13 -1.215 -3.235 -5.252 1.00 0.00 C ATOM 499 O GLU B 13 -0.964 -4.171 -6.016 1.00 0.00 O ATOM 500 CB GLU B 13 -3.369 -2.033 -5.806 1.00 0.00 C ATOM 501 CG GLU B 13 -4.898 -2.122 -5.719 1.00 0.00 C ATOM 502 CD GLU B 13 -5.562 -1.154 -6.718 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.782 0.034 -6.376 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.880 -1.579 -7.857 1.00 0.00 O1- ATOM 0 H GLU B 13 -3.183 -1.549 -3.370 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.175 -3.950 -4.840 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.055 -1.009 -5.604 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.051 -2.270 -6.821 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.219 -3.143 -5.927 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.223 -1.885 -4.706 1.00 0.00 H new ATOM 511 N ALA B 14 -0.242 -2.478 -4.732 1.00 0.00 N ATOM 512 CA ALA B 14 1.175 -2.793 -4.888 1.00 0.00 C ATOM 513 C ALA B 14 1.566 -4.056 -4.096 1.00 0.00 C ATOM 514 O ALA B 14 2.162 -4.981 -4.653 1.00 0.00 O ATOM 515 CB ALA B 14 1.999 -1.566 -4.479 1.00 0.00 C ATOM 0 H ALA B 14 -0.419 -1.631 -4.192 1.00 0.00 H new ATOM 0 HA ALA B 14 1.386 -3.024 -5.932 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.061 -1.787 -4.591 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.735 -0.722 -5.116 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.788 -1.316 -3.439 1.00 0.00 H new ATOM 521 N LEU B 15 1.171 -4.152 -2.819 1.00 0.00 N ATOM 522 CA LEU B 15 1.476 -5.310 -1.965 1.00 0.00 C ATOM 523 C LEU B 15 0.828 -6.615 -2.466 1.00 0.00 C ATOM 524 O LEU B 15 1.443 -7.671 -2.330 1.00 0.00 O ATOM 525 CB LEU B 15 1.097 -5.000 -0.504 1.00 0.00 C ATOM 526 CG LEU B 15 2.074 -4.025 0.188 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.454 -3.476 1.475 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.392 -4.706 0.555 1.00 0.00 C ATOM 0 H LEU B 15 0.630 -3.427 -2.347 1.00 0.00 H new ATOM 0 HA LEU B 15 2.551 -5.484 -2.017 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.093 -4.576 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.064 -5.932 0.061 1.00 0.00 H new ATOM 0 HG LEU B 15 2.270 -3.221 -0.521 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.154 -2.790 1.952 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.532 -2.946 1.237 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.234 -4.300 2.153 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.051 -3.986 1.040 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.196 -5.534 1.236 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.870 -5.084 -0.349 1.00 0.00 H new ATOM 540 N TYR B 16 -0.329 -6.554 -3.137 1.00 0.00 N ATOM 541 CA TYR B 16 -0.965 -7.700 -3.808 1.00 0.00 C ATOM 542 C TYR B 16 -0.044 -8.386 -4.838 1.00 0.00 C ATOM 543 O TYR B 16 -0.183 -9.586 -5.083 1.00 0.00 O ATOM 544 CB TYR B 16 -2.256 -7.250 -4.516 1.00 0.00 C ATOM 545 CG TYR B 16 -3.421 -6.804 -3.644 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.452 -7.078 -2.263 1.00 0.00 C ATOM 547 CD2 TYR B 16 -4.492 -6.100 -4.232 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.521 -6.638 -1.472 1.00 0.00 C ATOM 549 CE2 TYR B 16 -5.560 -5.637 -3.438 1.00 0.00 C ATOM 550 CZ TYR B 16 -5.577 -5.903 -2.050 1.00 0.00 C ATOM 551 OH TYR B 16 -6.606 -5.472 -1.273 1.00 0.00 O ATOM 0 H TYR B 16 -0.862 -5.690 -3.232 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.186 -8.428 -3.027 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.003 -6.427 -5.184 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.601 -8.074 -5.141 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.644 -7.633 -1.809 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.494 -5.915 -5.296 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.537 -6.862 -0.416 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.366 -5.078 -3.890 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.249 -4.980 -1.825 1.00 0.00 H new ATOM 561 N LEU B 17 0.899 -7.640 -5.429 1.00 0.00 N ATOM 562 CA LEU B 17 1.893 -8.147 -6.382 1.00 0.00 C ATOM 563 C LEU B 17 3.245 -8.429 -5.706 1.00 0.00 C ATOM 564 O LEU B 17 3.816 -9.504 -5.897 1.00 0.00 O ATOM 565 CB LEU B 17 2.036 -7.154 -7.551 1.00 0.00 C ATOM 566 CG LEU B 17 0.738 -6.880 -8.340 1.00 0.00 C ATOM 567 CD1 LEU B 17 1.024 -5.887 -9.466 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.146 -8.146 -8.965 1.00 0.00 C ATOM 0 H LEU B 17 0.993 -6.640 -5.252 1.00 0.00 H new ATOM 0 HA LEU B 17 1.544 -9.103 -6.773 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.412 -6.208 -7.160 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.789 -7.535 -8.241 1.00 0.00 H new ATOM 0 HG LEU B 17 0.017 -6.481 -7.627 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.107 -5.694 -10.023 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.395 -4.954 -9.042 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.775 -6.304 -10.137 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.765 -7.892 -9.507 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.868 -8.584 -9.654 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.087 -8.865 -8.179 1.00 0.00 H new ATOM 580 N VAL B 18 3.744 -7.502 -4.878 1.00 0.00 N ATOM 581 CA VAL B 18 5.063 -7.611 -4.218 1.00 0.00 C ATOM 582 C VAL B 18 5.104 -8.777 -3.221 1.00 0.00 C ATOM 583 O VAL B 18 6.083 -9.523 -3.185 1.00 0.00 O ATOM 584 CB VAL B 18 5.442 -6.278 -3.539 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.805 -6.314 -2.839 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.544 -5.160 -4.583 1.00 0.00 C ATOM 0 H VAL B 18 3.243 -6.645 -4.642 1.00 0.00 H new ATOM 0 HA VAL B 18 5.805 -7.824 -4.988 1.00 0.00 H new ATOM 0 HB VAL B 18 4.656 -6.103 -2.804 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.006 -5.344 -2.384 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.797 -7.083 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.583 -6.541 -3.568 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.812 -4.225 -4.090 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.309 -5.416 -5.316 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.584 -5.043 -5.086 1.00 0.00 H new ATOM 596 N CYS B 19 4.016 -9.010 -2.480 1.00 0.00 N ATOM 597 CA CYS B 19 3.903 -10.133 -1.541 1.00 0.00 C ATOM 598 C CYS B 19 3.558 -11.480 -2.207 1.00 0.00 C ATOM 599 O CYS B 19 3.391 -12.478 -1.507 1.00 0.00 O ATOM 600 CB CYS B 19 2.947 -9.792 -0.387 1.00 0.00 C ATOM 601 SG CYS B 19 3.346 -8.347 0.641 1.00 0.00 S ATOM 0 H CYS B 19 3.183 -8.422 -2.514 1.00 0.00 H new ATOM 0 HA CYS B 19 4.900 -10.280 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.953 -9.640 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.886 -10.662 0.267 1.00 0.00 H new ATOM 606 N GLY B 20 3.521 -11.558 -3.545 1.00 0.00 N ATOM 607 CA GLY B 20 3.430 -12.825 -4.288 1.00 0.00 C ATOM 608 C GLY B 20 4.626 -13.768 -4.063 1.00 0.00 C ATOM 609 O GLY B 20 4.520 -14.971 -4.303 1.00 0.00 O ATOM 0 H GLY B 20 3.554 -10.736 -4.148 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.514 -13.340 -3.998 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.348 -12.605 -5.353 1.00 0.00 H new