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: B 4 GLN : amide:sc= 1.78 K(o=2.5,f=0) USER MOD Set 1.2: B 10 HIS : no HD1:sc= 0.735 K(o=2.5,f=-0.081) 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= -0.0106 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.452 K(o=-0.45,f=-3.7!) USER MOD Single : B 1 PHE N :NH3+ -162:sc= 0.0909 (180deg=-0.0751) USER MOD Single : B 3 ASN : amide:sc= 1.18 K(o=1.2,f=-2.8) USER MOD Single : B 5 HIS : no HD1:sc= 0.402 K(o=0.4,f=-1.8) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00485 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 3.796 4.770 2.965 1.00 0.00 N ATOM 78 CA CYS A 6 4.779 5.357 2.041 1.00 0.00 C ATOM 79 C CYS A 6 4.296 6.747 1.575 1.00 0.00 C ATOM 80 O CYS A 6 3.887 6.951 0.429 1.00 0.00 O ATOM 81 CB CYS A 6 5.076 4.337 0.934 1.00 0.00 C ATOM 82 SG CYS A 6 6.126 4.887 -0.439 1.00 0.00 S ATOM 0 HA CYS A 6 5.737 5.556 2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.547 3.468 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.125 4.002 0.519 1.00 0.00 H new ATOM 87 N CYS A 7 4.272 7.688 2.525 1.00 0.00 N ATOM 88 CA CYS A 7 3.695 9.028 2.410 1.00 0.00 C ATOM 89 C CYS A 7 4.767 10.136 2.409 1.00 0.00 C ATOM 90 O CYS A 7 5.833 9.965 3.001 1.00 0.00 O ATOM 91 CB CYS A 7 2.688 9.230 3.555 1.00 0.00 C ATOM 92 SG CYS A 7 1.126 9.989 3.045 1.00 0.00 S ATOM 0 H CYS A 7 4.678 7.524 3.446 1.00 0.00 H new ATOM 0 HA CYS A 7 3.187 9.105 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.477 8.264 4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.148 9.853 4.323 1.00 0.00 H new ATOM 97 N THR A 8 4.452 11.279 1.780 1.00 0.00 N ATOM 98 CA THR A 8 5.273 12.494 1.533 1.00 0.00 C ATOM 99 C THR A 8 6.610 12.296 0.789 1.00 0.00 C ATOM 100 O THR A 8 6.885 13.014 -0.178 1.00 0.00 O ATOM 101 CB THR A 8 5.383 13.404 2.775 1.00 0.00 C ATOM 102 OG1 THR A 8 5.782 14.697 2.371 1.00 0.00 O ATOM 103 CG2 THR A 8 6.350 12.965 3.878 1.00 0.00 C ATOM 0 H THR A 8 3.518 11.396 1.387 1.00 0.00 H new ATOM 0 HA THR A 8 4.687 13.035 0.790 1.00 0.00 H new ATOM 0 HB THR A 8 4.386 13.357 3.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.852 15.278 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.330 13.692 4.690 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.050 11.988 4.258 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.360 12.902 3.473 1.00 0.00 H new ATOM 111 N SER A 9 7.400 11.277 1.130 1.00 0.00 N ATOM 112 CA SER A 9 8.559 10.785 0.370 1.00 0.00 C ATOM 113 C SER A 9 8.275 9.419 -0.272 1.00 0.00 C ATOM 114 O SER A 9 7.408 8.663 0.177 1.00 0.00 O ATOM 115 CB SER A 9 9.815 10.742 1.250 1.00 0.00 C ATOM 116 OG SER A 9 9.620 9.935 2.402 1.00 0.00 O ATOM 0 H SER A 9 7.245 10.743 1.985 1.00 0.00 H new ATOM 0 HA SER A 9 8.745 11.489 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.652 10.353 0.671 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.081 11.754 1.555 1.00 0.00 H new ATOM 0 HG SER A 9 10.440 9.928 2.939 1.00 0.00 H new ATOM 122 N ILE A 10 8.995 9.111 -1.354 1.00 0.00 N ATOM 123 CA ILE A 10 8.799 7.893 -2.153 1.00 0.00 C ATOM 124 C ILE A 10 9.742 6.775 -1.680 1.00 0.00 C ATOM 125 O ILE A 10 10.966 6.925 -1.669 1.00 0.00 O ATOM 126 CB ILE A 10 8.912 8.220 -3.661 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.740 9.157 -4.039 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.897 6.951 -4.526 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.633 9.528 -5.519 1.00 0.00 C ATOM 0 H ILE A 10 9.743 9.708 -1.707 1.00 0.00 H new ATOM 0 HA ILE A 10 7.790 7.508 -2.001 1.00 0.00 H new ATOM 0 HB ILE A 10 9.867 8.711 -3.851 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.807 8.682 -3.735 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.833 10.076 -3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.978 7.226 -5.577 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.738 6.314 -4.252 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.964 6.411 -4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.778 10.187 -5.668 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.543 10.039 -5.833 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.502 8.623 -6.112 1.00 0.00 H new ATOM 141 N CYS A 11 9.149 5.641 -1.307 1.00 0.00 N ATOM 142 CA CYS A 11 9.823 4.389 -0.964 1.00 0.00 C ATOM 143 C CYS A 11 10.331 3.653 -2.219 1.00 0.00 C ATOM 144 O CYS A 11 9.762 3.788 -3.305 1.00 0.00 O ATOM 145 CB CYS A 11 8.845 3.507 -0.164 1.00 0.00 C ATOM 146 SG CYS A 11 7.219 3.236 -0.941 1.00 0.00 S ATOM 0 H CYS A 11 8.134 5.567 -1.232 1.00 0.00 H new ATOM 0 HA CYS A 11 10.701 4.611 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.313 2.537 0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.690 3.962 0.814 1.00 0.00 H new ATOM 151 N SER A 12 11.372 2.828 -2.081 1.00 0.00 N ATOM 152 CA SER A 12 11.748 1.841 -3.105 1.00 0.00 C ATOM 153 C SER A 12 10.875 0.582 -3.006 1.00 0.00 C ATOM 154 O SER A 12 10.352 0.250 -1.938 1.00 0.00 O ATOM 155 CB SER A 12 13.246 1.517 -3.035 1.00 0.00 C ATOM 156 OG SER A 12 13.618 1.012 -1.762 1.00 0.00 O ATOM 0 H SER A 12 11.978 2.823 -1.261 1.00 0.00 H new ATOM 0 HA SER A 12 11.563 2.279 -4.086 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.496 0.785 -3.803 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.823 2.416 -3.252 1.00 0.00 H new ATOM 0 HG SER A 12 14.578 0.816 -1.756 1.00 0.00 H new ATOM 162 N LEU A 13 10.716 -0.150 -4.115 1.00 0.00 N ATOM 163 CA LEU A 13 9.866 -1.351 -4.195 1.00 0.00 C ATOM 164 C LEU A 13 10.312 -2.456 -3.217 1.00 0.00 C ATOM 165 O LEU A 13 9.478 -3.171 -2.663 1.00 0.00 O ATOM 166 CB LEU A 13 9.860 -1.803 -5.666 1.00 0.00 C ATOM 167 CG LEU A 13 8.908 -2.973 -5.995 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.387 -2.838 -7.429 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.609 -4.333 -5.897 1.00 0.00 C ATOM 0 H LEU A 13 11.179 0.076 -4.995 1.00 0.00 H new ATOM 0 HA LEU A 13 8.848 -1.120 -3.880 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.590 -0.951 -6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.874 -2.092 -5.944 1.00 0.00 H new ATOM 0 HG LEU A 13 8.098 -2.928 -5.267 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.716 -3.668 -7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.847 -1.897 -7.533 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.227 -2.853 -8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.900 -5.126 -6.137 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.441 -4.365 -6.600 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.985 -4.477 -4.884 1.00 0.00 H new ATOM 181 N TYR A 14 11.614 -2.530 -2.930 1.00 0.00 N ATOM 182 CA TYR A 14 12.215 -3.381 -1.896 1.00 0.00 C ATOM 183 C TYR A 14 11.583 -3.197 -0.499 1.00 0.00 C ATOM 184 O TYR A 14 11.467 -4.163 0.257 1.00 0.00 O ATOM 185 CB TYR A 14 13.721 -3.063 -1.865 1.00 0.00 C ATOM 186 CG TYR A 14 14.450 -3.511 -0.612 1.00 0.00 C ATOM 187 CD1 TYR A 14 14.882 -4.844 -0.472 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.663 -2.588 0.431 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.526 -5.253 0.712 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.298 -2.994 1.618 1.00 0.00 C ATOM 191 CZ TYR A 14 15.735 -4.330 1.762 1.00 0.00 C ATOM 192 OH TYR A 14 16.356 -4.737 2.904 1.00 0.00 O ATOM 0 H TYR A 14 12.308 -1.976 -3.432 1.00 0.00 H new ATOM 0 HA TYR A 14 12.031 -4.425 -2.150 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.193 -3.532 -2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.851 -1.987 -1.977 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.720 -5.552 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.337 -1.564 0.318 1.00 0.00 H new ATOM 0 HE1 TYR A 14 15.861 -6.274 0.818 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.452 -2.286 2.419 1.00 0.00 H new ATOM 0 HH TYR A 14 16.423 -3.983 3.526 1.00 0.00 H new ATOM 202 N GLN A 15 11.126 -1.987 -0.153 1.00 0.00 N ATOM 203 CA GLN A 15 10.551 -1.689 1.173 1.00 0.00 C ATOM 204 C GLN A 15 9.171 -2.330 1.365 1.00 0.00 C ATOM 205 O GLN A 15 8.771 -2.640 2.488 1.00 0.00 O ATOM 206 CB GLN A 15 10.426 -0.169 1.378 1.00 0.00 C ATOM 207 CG GLN A 15 11.739 0.600 1.174 1.00 0.00 C ATOM 208 CD GLN A 15 12.825 0.332 2.219 1.00 0.00 C ATOM 209 OE1 GLN A 15 12.621 -0.272 3.265 1.00 0.00 O ATOM 210 NE2 GLN A 15 14.033 0.794 1.977 1.00 0.00 N ATOM 0 H GLN A 15 11.143 -1.184 -0.782 1.00 0.00 H new ATOM 0 HA GLN A 15 11.232 -2.113 1.911 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.678 0.220 0.687 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.058 0.022 2.386 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.136 0.352 0.190 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.518 1.667 1.169 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.222 1.299 1.111 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.781 0.647 2.655 1.00 0.00 H new ATOM 219 N LEU A 16 8.449 -2.555 0.266 1.00 0.00 N ATOM 220 CA LEU A 16 7.090 -3.111 0.267 1.00 0.00 C ATOM 221 C LEU A 16 7.041 -4.570 0.765 1.00 0.00 C ATOM 222 O LEU A 16 6.045 -5.002 1.345 1.00 0.00 O ATOM 223 CB LEU A 16 6.488 -2.963 -1.139 1.00 0.00 C ATOM 224 CG LEU A 16 6.464 -1.519 -1.694 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.665 -1.446 -2.994 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.875 -0.475 -0.738 1.00 0.00 C ATOM 0 H LEU A 16 8.798 -2.352 -0.671 1.00 0.00 H new ATOM 0 HA LEU A 16 6.488 -2.546 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.054 -3.591 -1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.468 -3.346 -1.123 1.00 0.00 H new ATOM 0 HG LEU A 16 7.516 -1.278 -1.849 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.664 -0.420 -3.363 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.121 -2.099 -3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.640 -1.766 -2.809 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.899 0.507 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.844 -0.739 -0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.462 -0.450 0.180 1.00 0.00 H new ATOM 238 N GLU A 17 8.144 -5.307 0.630 1.00 0.00 N ATOM 239 CA GLU A 17 8.332 -6.644 1.219 1.00 0.00 C ATOM 240 C GLU A 17 8.213 -6.651 2.756 1.00 0.00 C ATOM 241 O GLU A 17 7.735 -7.632 3.330 1.00 0.00 O ATOM 242 CB GLU A 17 9.721 -7.189 0.839 1.00 0.00 C ATOM 243 CG GLU A 17 9.906 -7.508 -0.654 1.00 0.00 C ATOM 244 CD GLU A 17 9.351 -8.901 -1.018 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.135 -9.147 -0.837 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 10.139 -9.763 -1.482 1.00 0.00 O ATOM 0 H GLU A 17 8.953 -4.989 0.097 1.00 0.00 H new ATOM 0 HA GLU A 17 7.535 -7.271 0.819 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.475 -6.460 1.136 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.910 -8.095 1.415 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.402 -6.749 -1.252 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.965 -7.462 -0.906 1.00 0.00 H new ATOM 253 N ASN A 18 8.595 -5.562 3.440 1.00 0.00 N ATOM 254 CA ASN A 18 8.603 -5.492 4.906 1.00 0.00 C ATOM 255 C ASN A 18 7.189 -5.572 5.518 1.00 0.00 C ATOM 256 O ASN A 18 7.015 -6.111 6.613 1.00 0.00 O ATOM 257 CB ASN A 18 9.351 -4.216 5.331 1.00 0.00 C ATOM 258 CG ASN A 18 9.565 -4.139 6.834 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.968 -3.332 7.532 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.429 -4.965 7.383 1.00 0.00 N ATOM 0 H ASN A 18 8.908 -4.703 2.988 1.00 0.00 H new ATOM 0 HA ASN A 18 9.125 -6.366 5.296 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.317 -4.181 4.828 1.00 0.00 H new ATOM 0 HB3 ASN A 18 8.788 -3.342 5.002 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.599 -4.931 8.388 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.929 -5.639 6.804 1.00 0.00 H new ATOM 267 N TYR A 19 6.169 -5.123 4.777 1.00 0.00 N ATOM 268 CA TYR A 19 4.754 -5.255 5.145 1.00 0.00 C ATOM 269 C TYR A 19 4.267 -6.719 5.110 1.00 0.00 C ATOM 270 O TYR A 19 3.324 -7.072 5.820 1.00 0.00 O ATOM 271 CB TYR A 19 3.906 -4.410 4.188 1.00 0.00 C ATOM 272 CG TYR A 19 4.082 -2.909 4.315 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.160 -2.261 3.682 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.140 -2.158 5.044 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.305 -0.865 3.786 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.278 -0.761 5.145 1.00 0.00 C ATOM 277 CZ TYR A 19 4.364 -0.111 4.518 1.00 0.00 C ATOM 278 OH TYR A 19 4.511 1.237 4.627 1.00 0.00 O ATOM 0 H TYR A 19 6.307 -4.647 3.885 1.00 0.00 H new ATOM 0 HA TYR A 19 4.645 -4.904 6.171 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.144 -4.701 3.165 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.856 -4.651 4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.877 -2.837 3.115 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.311 -2.654 5.526 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.137 -0.371 3.305 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.553 -0.186 5.702 1.00 0.00 H new ATOM 0 HH TYR A 19 3.777 1.604 5.163 1.00 0.00 H new ATOM 288 N CYS A 20 4.911 -7.576 4.305 1.00 0.00 N ATOM 289 CA CYS A 20 4.599 -9.006 4.188 1.00 0.00 C ATOM 290 C CYS A 20 5.270 -9.850 5.294 1.00 0.00 C ATOM 291 O CYS A 20 4.788 -10.931 5.639 1.00 0.00 O ATOM 292 CB CYS A 20 5.019 -9.484 2.788 1.00 0.00 C ATOM 293 SG CYS A 20 4.114 -10.939 2.188 1.00 0.00 S ATOM 0 H CYS A 20 5.682 -7.286 3.703 1.00 0.00 H new ATOM 0 HA CYS A 20 3.526 -9.142 4.322 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.878 -8.667 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.084 -9.714 2.801 1.00 0.00 H new ATOM 298 N ASN A 21 6.377 -9.355 5.869 1.00 0.00 N ATOM 299 CA ASN A 21 7.120 -9.981 6.966 1.00 0.00 C ATOM 300 C ASN A 21 7.522 -8.955 8.042 1.00 0.00 C ATOM 301 O ASN A 21 7.926 -9.328 9.153 1.00 0.00 O ATOM 302 CB ASN A 21 8.318 -10.757 6.379 1.00 0.00 C ATOM 303 CG ASN A 21 9.423 -9.903 5.764 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.535 -8.705 5.975 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.302 -10.508 4.998 1.00 0.00 N ATOM 0 H ASN A 21 6.793 -8.473 5.568 1.00 0.00 H new ATOM 0 HA ASN A 21 6.480 -10.694 7.486 1.00 0.00 H new ATOM 0 HB2 ASN A 21 8.754 -11.368 7.169 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.946 -11.441 5.616 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.069 -9.978 4.585 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.217 -11.508 4.816 1.00 0.00 H new ATOM 313 N PHE B 1 2.061 0.548 -10.373 1.00 0.00 N ATOM 314 CA PHE B 1 2.402 1.108 -9.060 1.00 0.00 C ATOM 315 C PHE B 1 3.897 1.448 -8.894 1.00 0.00 C ATOM 316 O PHE B 1 4.288 2.028 -7.879 1.00 0.00 O ATOM 317 CB PHE B 1 1.932 0.149 -7.954 1.00 0.00 C ATOM 318 CG PHE B 1 2.656 -1.186 -7.911 1.00 0.00 C ATOM 319 CD1 PHE B 1 3.837 -1.327 -7.154 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.154 -2.288 -8.630 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.510 -2.561 -7.120 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.830 -3.519 -8.598 1.00 0.00 C ATOM 323 CZ PHE B 1 4.008 -3.657 -7.842 1.00 0.00 C ATOM 0 H1 PHE B 1 1.036 0.628 -10.529 1.00 0.00 H new ATOM 0 H2 PHE B 1 2.566 1.072 -11.116 1.00 0.00 H new ATOM 0 H3 PHE B 1 2.339 -0.454 -10.406 1.00 0.00 H new ATOM 0 HA PHE B 1 1.878 2.061 -8.978 1.00 0.00 H new ATOM 0 HB2 PHE B 1 2.054 0.643 -6.990 1.00 0.00 H new ATOM 0 HB3 PHE B 1 0.866 -0.037 -8.084 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.225 -0.486 -6.599 1.00 0.00 H new ATOM 0 HD2 PHE B 1 1.247 -2.186 -9.207 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.414 -2.667 -6.538 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.445 -4.361 -9.155 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.526 -4.604 -7.816 1.00 0.00 H new ATOM 333 N VAL B 2 4.736 1.101 -9.877 1.00 0.00 N ATOM 334 CA VAL B 2 6.188 1.355 -9.890 1.00 0.00 C ATOM 335 C VAL B 2 6.514 2.626 -10.711 1.00 0.00 C ATOM 336 O VAL B 2 6.404 2.624 -11.936 1.00 0.00 O ATOM 337 CB VAL B 2 6.963 0.086 -10.312 1.00 0.00 C ATOM 338 CG1 VAL B 2 6.620 -0.481 -11.697 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.477 0.301 -10.211 1.00 0.00 C ATOM 0 H VAL B 2 4.415 0.619 -10.716 1.00 0.00 H new ATOM 0 HA VAL B 2 6.535 1.574 -8.880 1.00 0.00 H new ATOM 0 HB VAL B 2 6.629 -0.666 -9.597 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.223 -1.369 -11.886 1.00 0.00 H new ATOM 0 HG12 VAL B 2 5.563 -0.746 -11.730 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.830 0.269 -12.459 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.995 -0.609 -10.514 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.772 1.122 -10.865 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.742 0.544 -9.182 1.00 0.00 H new ATOM 349 N ASN B 3 6.885 3.763 -10.109 1.00 0.00 N ATOM 350 CA ASN B 3 6.940 4.068 -8.672 1.00 0.00 C ATOM 351 C ASN B 3 6.280 5.423 -8.337 1.00 0.00 C ATOM 352 O ASN B 3 6.260 6.346 -9.156 1.00 0.00 O ATOM 353 CB ASN B 3 8.400 3.970 -8.191 1.00 0.00 C ATOM 354 CG ASN B 3 8.526 3.826 -6.682 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.574 3.543 -5.971 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.710 3.991 -6.145 1.00 0.00 N ATOM 0 H ASN B 3 7.181 4.566 -10.665 1.00 0.00 H new ATOM 0 HA ASN B 3 6.352 3.330 -8.126 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.878 3.116 -8.672 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.942 4.860 -8.511 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.833 3.883 -5.138 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.509 4.227 -6.734 1.00 0.00 H new ATOM 363 N GLN B 4 5.717 5.519 -7.132 1.00 0.00 N ATOM 364 CA GLN B 4 4.893 6.625 -6.627 1.00 0.00 C ATOM 365 C GLN B 4 4.896 6.648 -5.085 1.00 0.00 C ATOM 366 O GLN B 4 5.505 5.794 -4.441 1.00 0.00 O ATOM 367 CB GLN B 4 3.450 6.469 -7.168 1.00 0.00 C ATOM 368 CG GLN B 4 2.783 5.134 -6.785 1.00 0.00 C ATOM 369 CD GLN B 4 1.288 5.118 -7.088 1.00 0.00 C ATOM 370 OE1 GLN B 4 0.842 4.671 -8.137 1.00 0.00 O ATOM 371 NE2 GLN B 4 0.460 5.600 -6.186 1.00 0.00 N ATOM 0 H GLN B 4 5.830 4.781 -6.437 1.00 0.00 H new ATOM 0 HA GLN B 4 5.309 7.571 -6.973 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.840 7.290 -6.792 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.468 6.557 -8.254 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.268 4.321 -7.325 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.937 4.947 -5.722 1.00 0.00 H new ATOM 0 HE21 GLN B 4 0.823 5.974 -5.309 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -0.544 5.599 -6.364 1.00 0.00 H new ATOM 380 N HIS B 5 4.156 7.574 -4.474 1.00 0.00 N ATOM 381 CA HIS B 5 3.735 7.452 -3.072 1.00 0.00 C ATOM 382 C HIS B 5 2.669 6.353 -2.939 1.00 0.00 C ATOM 383 O HIS B 5 1.690 6.352 -3.691 1.00 0.00 O ATOM 384 CB HIS B 5 3.189 8.798 -2.574 1.00 0.00 C ATOM 385 CG HIS B 5 4.159 9.942 -2.735 1.00 0.00 C ATOM 386 ND1 HIS B 5 4.324 10.708 -3.893 1.00 0.00 N ATOM 387 CD2 HIS B 5 5.048 10.369 -1.795 1.00 0.00 C ATOM 388 CE1 HIS B 5 5.306 11.582 -3.616 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.740 11.418 -2.356 1.00 0.00 N ATOM 0 H HIS B 5 3.832 8.426 -4.931 1.00 0.00 H new ATOM 0 HA HIS B 5 4.594 7.177 -2.460 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.272 9.031 -3.116 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.922 8.705 -1.521 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.183 9.963 -0.803 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.692 12.314 -4.310 1.00 0.00 H new ATOM 0 HE2 HIS B 5 6.459 11.975 -1.894 1.00 0.00 H new ATOM 397 N LEU B 6 2.832 5.435 -1.982 1.00 0.00 N ATOM 398 CA LEU B 6 1.824 4.429 -1.622 1.00 0.00 C ATOM 399 C LEU B 6 1.220 4.814 -0.263 1.00 0.00 C ATOM 400 O LEU B 6 1.602 4.293 0.788 1.00 0.00 O ATOM 401 CB LEU B 6 2.393 2.990 -1.670 1.00 0.00 C ATOM 402 CG LEU B 6 2.732 2.357 -3.033 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.627 2.543 -4.072 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.046 2.858 -3.622 1.00 0.00 C ATOM 0 H LEU B 6 3.683 5.367 -1.424 1.00 0.00 H new ATOM 0 HA LEU B 6 1.022 4.422 -2.361 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.302 2.977 -1.068 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.674 2.337 -1.176 1.00 0.00 H new ATOM 0 HG LEU B 6 2.832 1.295 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.927 2.075 -5.010 1.00 0.00 H new ATOM 0 HD12 LEU B 6 0.708 2.080 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.457 3.607 -4.236 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.223 2.372 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.992 3.937 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.863 2.624 -2.940 1.00 0.00 H new ATOM 416 N CYS B 7 0.310 5.787 -0.297 1.00 0.00 N ATOM 417 CA CYS B 7 -0.340 6.373 0.873 1.00 0.00 C ATOM 418 C CYS B 7 -1.797 6.750 0.560 1.00 0.00 C ATOM 419 O CYS B 7 -2.068 7.400 -0.452 1.00 0.00 O ATOM 420 CB CYS B 7 0.463 7.602 1.308 1.00 0.00 C ATOM 421 SG CYS B 7 -0.109 8.383 2.837 1.00 0.00 S ATOM 0 H CYS B 7 -0.006 6.204 -1.173 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.364 5.645 1.684 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.506 7.311 1.434 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.433 8.340 0.507 1.00 0.00 H new ATOM 426 N GLY B 8 -2.740 6.333 1.411 1.00 0.00 N ATOM 427 CA GLY B 8 -4.188 6.584 1.287 1.00 0.00 C ATOM 428 C GLY B 8 -4.905 5.816 0.159 1.00 0.00 C ATOM 429 O GLY B 8 -6.060 5.417 0.322 1.00 0.00 O ATOM 0 H GLY B 8 -2.510 5.788 2.242 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.664 6.331 2.234 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.341 7.652 1.129 1.00 0.00 H new ATOM 433 N SER B 9 -4.219 5.564 -0.958 1.00 0.00 N ATOM 434 CA SER B 9 -4.657 4.751 -2.102 1.00 0.00 C ATOM 435 C SER B 9 -3.469 3.994 -2.720 1.00 0.00 C ATOM 436 O SER B 9 -2.316 4.221 -2.342 1.00 0.00 O ATOM 437 CB SER B 9 -5.343 5.646 -3.142 1.00 0.00 C ATOM 438 OG SER B 9 -6.069 4.853 -4.069 1.00 0.00 O ATOM 0 H SER B 9 -3.283 5.945 -1.100 1.00 0.00 H new ATOM 0 HA SER B 9 -5.375 4.008 -1.754 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.016 6.344 -2.644 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.597 6.242 -3.668 1.00 0.00 H new ATOM 0 HG SER B 9 -6.504 5.435 -4.727 1.00 0.00 H new ATOM 444 N HIS B 10 -3.753 3.066 -3.644 1.00 0.00 N ATOM 445 CA HIS B 10 -2.830 2.147 -4.350 1.00 0.00 C ATOM 446 C HIS B 10 -2.016 1.168 -3.483 1.00 0.00 C ATOM 447 O HIS B 10 -1.599 0.126 -3.992 1.00 0.00 O ATOM 448 CB HIS B 10 -1.910 2.941 -5.298 1.00 0.00 C ATOM 449 CG HIS B 10 -2.637 3.850 -6.261 1.00 0.00 C ATOM 450 ND1 HIS B 10 -2.561 5.246 -6.274 1.00 0.00 N ATOM 451 CD2 HIS B 10 -3.468 3.444 -7.264 1.00 0.00 C ATOM 452 CE1 HIS B 10 -3.356 5.650 -7.281 1.00 0.00 C ATOM 453 NE2 HIS B 10 -3.911 4.589 -7.891 1.00 0.00 N ATOM 0 H HIS B 10 -4.716 2.921 -3.948 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.493 1.487 -4.910 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.224 3.541 -4.700 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.304 2.238 -5.869 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -3.727 2.427 -7.517 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.524 6.680 -7.559 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.552 4.625 -8.684 1.00 0.00 H new ATOM 461 N LEU B 11 -1.808 1.458 -2.193 1.00 0.00 N ATOM 462 CA LEU B 11 -0.928 0.718 -1.282 1.00 0.00 C ATOM 463 C LEU B 11 -1.213 -0.788 -1.268 1.00 0.00 C ATOM 464 O LEU B 11 -0.291 -1.567 -1.478 1.00 0.00 O ATOM 465 CB LEU B 11 -1.032 1.342 0.127 1.00 0.00 C ATOM 466 CG LEU B 11 -0.238 0.620 1.241 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.273 0.615 1.007 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.495 1.309 2.582 1.00 0.00 C ATOM 0 H LEU B 11 -2.267 2.247 -1.737 1.00 0.00 H new ATOM 0 HA LEU B 11 0.097 0.807 -1.643 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.689 2.375 0.073 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.083 1.370 0.415 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.585 -0.413 1.237 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.766 0.092 1.826 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.494 0.108 0.068 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.637 1.641 0.960 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.065 0.799 3.366 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.174 2.349 2.524 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.560 1.270 2.813 1.00 0.00 H new ATOM 480 N VAL B 12 -2.464 -1.214 -1.065 1.00 0.00 N ATOM 481 CA VAL B 12 -2.795 -2.634 -0.894 1.00 0.00 C ATOM 482 C VAL B 12 -2.394 -3.480 -2.108 1.00 0.00 C ATOM 483 O VAL B 12 -1.661 -4.452 -1.955 1.00 0.00 O ATOM 484 CB VAL B 12 -4.272 -2.825 -0.502 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.531 -2.229 0.887 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.292 -2.223 -1.481 1.00 0.00 C ATOM 0 H VAL B 12 -3.270 -0.591 -1.015 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.195 -3.004 -0.063 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.423 -3.904 -0.519 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.578 -2.370 1.154 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.899 -2.729 1.621 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.300 -1.164 0.875 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.302 -2.411 -1.116 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.129 -1.148 -1.561 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.170 -2.682 -2.462 1.00 0.00 H new ATOM 496 N GLU B 13 -2.748 -3.065 -3.327 1.00 0.00 N ATOM 497 CA GLU B 13 -2.345 -3.774 -4.552 1.00 0.00 C ATOM 498 C GLU B 13 -0.828 -3.690 -4.796 1.00 0.00 C ATOM 499 O GLU B 13 -0.217 -4.682 -5.198 1.00 0.00 O ATOM 500 CB GLU B 13 -3.116 -3.222 -5.764 1.00 0.00 C ATOM 501 CG GLU B 13 -4.603 -3.613 -5.777 1.00 0.00 C ATOM 502 CD GLU B 13 -4.812 -5.118 -6.036 1.00 0.00 C ATOM 503 OE1 GLU B 13 -4.682 -5.572 -7.196 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.122 -5.878 -5.090 1.00 0.00 O ATOM 0 H GLU B 13 -3.317 -2.236 -3.496 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.593 -4.827 -4.418 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.035 -2.135 -5.772 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -2.646 -3.583 -6.679 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.055 -3.345 -4.822 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.120 -3.039 -6.546 1.00 0.00 H new ATOM 511 N ALA B 14 -0.198 -2.547 -4.500 1.00 0.00 N ATOM 512 CA ALA B 14 1.251 -2.380 -4.615 1.00 0.00 C ATOM 513 C ALA B 14 2.034 -3.310 -3.667 1.00 0.00 C ATOM 514 O ALA B 14 3.076 -3.839 -4.048 1.00 0.00 O ATOM 515 CB ALA B 14 1.590 -0.910 -4.359 1.00 0.00 C ATOM 0 H ALA B 14 -0.682 -1.711 -4.173 1.00 0.00 H new ATOM 0 HA ALA B 14 1.556 -2.665 -5.622 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.667 -0.766 -4.440 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.083 -0.286 -5.096 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.261 -0.630 -3.358 1.00 0.00 H new ATOM 521 N LEU B 15 1.524 -3.566 -2.457 1.00 0.00 N ATOM 522 CA LEU B 15 2.076 -4.568 -1.542 1.00 0.00 C ATOM 523 C LEU B 15 1.854 -5.996 -2.069 1.00 0.00 C ATOM 524 O LEU B 15 2.795 -6.792 -2.138 1.00 0.00 O ATOM 525 CB LEU B 15 1.432 -4.416 -0.152 1.00 0.00 C ATOM 526 CG LEU B 15 1.741 -3.130 0.633 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.102 -3.221 2.015 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.233 -2.870 0.776 1.00 0.00 C ATOM 0 H LEU B 15 0.710 -3.079 -2.083 1.00 0.00 H new ATOM 0 HA LEU B 15 3.151 -4.401 -1.468 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.351 -4.486 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.741 -5.265 0.457 1.00 0.00 H new ATOM 0 HG LEU B 15 1.325 -2.295 0.069 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.318 -2.312 2.576 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.023 -3.335 1.910 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.508 -4.081 2.548 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.390 -1.950 1.339 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.698 -3.702 1.305 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.682 -2.772 -0.213 1.00 0.00 H new ATOM 540 N TYR B 16 0.619 -6.316 -2.466 1.00 0.00 N ATOM 541 CA TYR B 16 0.213 -7.674 -2.837 1.00 0.00 C ATOM 542 C TYR B 16 0.970 -8.210 -4.061 1.00 0.00 C ATOM 543 O TYR B 16 1.399 -9.366 -4.065 1.00 0.00 O ATOM 544 CB TYR B 16 -1.299 -7.711 -3.094 1.00 0.00 C ATOM 545 CG TYR B 16 -2.198 -7.376 -1.912 1.00 0.00 C ATOM 546 CD1 TYR B 16 -1.716 -7.420 -0.589 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.540 -7.008 -2.142 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.553 -7.090 0.485 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.391 -6.695 -1.064 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.897 -6.731 0.258 1.00 0.00 C ATOM 551 OH TYR B 16 -4.701 -6.411 1.310 1.00 0.00 O ATOM 0 H TYR B 16 -0.134 -5.632 -2.539 1.00 0.00 H new ATOM 0 HA TYR B 16 0.466 -8.325 -2.000 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.525 -7.015 -3.902 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -1.560 -8.708 -3.449 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.693 -7.710 -0.401 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.918 -6.966 -3.153 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.166 -7.111 1.493 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.421 -6.428 -1.249 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.596 -6.186 0.981 1.00 0.00 H new ATOM 561 N LEU B 17 1.190 -7.372 -5.080 1.00 0.00 N ATOM 562 CA LEU B 17 1.899 -7.754 -6.310 1.00 0.00 C ATOM 563 C LEU B 17 3.422 -7.917 -6.117 1.00 0.00 C ATOM 564 O LEU B 17 4.071 -8.559 -6.945 1.00 0.00 O ATOM 565 CB LEU B 17 1.569 -6.738 -7.425 1.00 0.00 C ATOM 566 CG LEU B 17 0.315 -7.036 -8.276 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.530 -8.247 -9.187 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.962 -7.275 -7.467 1.00 0.00 C ATOM 0 H LEU B 17 0.879 -6.401 -5.076 1.00 0.00 H new ATOM 0 HA LEU B 17 1.545 -8.743 -6.602 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.446 -5.756 -6.967 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.428 -6.673 -8.093 1.00 0.00 H new ATOM 0 HG LEU B 17 0.173 -6.127 -8.860 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.372 -8.428 -9.771 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.365 -8.052 -9.860 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.751 -9.125 -8.579 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.791 -7.476 -8.146 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.819 -8.129 -6.805 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.187 -6.390 -6.872 1.00 0.00 H new ATOM 580 N VAL B 18 3.995 -7.387 -5.029 1.00 0.00 N ATOM 581 CA VAL B 18 5.428 -7.526 -4.695 1.00 0.00 C ATOM 582 C VAL B 18 5.701 -8.826 -3.935 1.00 0.00 C ATOM 583 O VAL B 18 6.618 -9.563 -4.301 1.00 0.00 O ATOM 584 CB VAL B 18 5.930 -6.282 -3.934 1.00 0.00 C ATOM 585 CG1 VAL B 18 7.363 -6.407 -3.403 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.915 -5.087 -4.885 1.00 0.00 C ATOM 0 H VAL B 18 3.474 -6.841 -4.343 1.00 0.00 H new ATOM 0 HA VAL B 18 5.994 -7.588 -5.624 1.00 0.00 H new ATOM 0 HB VAL B 18 5.264 -6.165 -3.079 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.639 -5.491 -2.881 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.424 -7.249 -2.714 1.00 0.00 H new ATOM 0 HG13 VAL B 18 8.047 -6.570 -4.236 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.268 -4.200 -4.360 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.568 -5.290 -5.734 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.899 -4.918 -5.241 1.00 0.00 H new ATOM 596 N CYS B 19 4.873 -9.156 -2.937 1.00 0.00 N ATOM 597 CA CYS B 19 4.993 -10.422 -2.193 1.00 0.00 C ATOM 598 C CYS B 19 4.339 -11.627 -2.914 1.00 0.00 C ATOM 599 O CYS B 19 4.648 -12.781 -2.607 1.00 0.00 O ATOM 600 CB CYS B 19 4.464 -10.221 -0.768 1.00 0.00 C ATOM 601 SG CYS B 19 5.044 -11.442 0.443 1.00 0.00 S ATOM 0 H CYS B 19 4.107 -8.561 -2.622 1.00 0.00 H new ATOM 0 HA CYS B 19 6.049 -10.686 -2.142 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.752 -9.227 -0.426 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.375 -10.246 -0.794 1.00 0.00 H new ATOM 606 N GLY B 20 3.472 -11.375 -3.904 1.00 0.00 N ATOM 607 CA GLY B 20 2.875 -12.384 -4.792 1.00 0.00 C ATOM 608 C GLY B 20 1.558 -13.012 -4.304 1.00 0.00 C ATOM 609 O GLY B 20 1.102 -13.995 -4.889 1.00 0.00 O ATOM 0 H GLY B 20 3.155 -10.429 -4.117 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.698 -11.925 -5.765 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.602 -13.182 -4.944 1.00 0.00 H new