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 3 ASN : amide:sc= 0.745 K(o=1.6,f=0.092) USER MOD Set 1.2: B 4 GLN : amide:sc= 0.848 K(o=1.6,f=0.092) 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=-0.00387 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.63) 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= -0.0176 X(o=-0.018,f=0) USER MOD Single : B 1 PHE N :NH3+ 176:sc= 0.886 (180deg=0.862) USER MOD Single : B 5 HIS : no HD1:sc= 0.548 K(o=0.55,f=-2.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N CYS A 6 3.411 4.202 3.022 1.00 0.00 N ATOM 78 CA CYS A 6 4.026 5.153 2.072 1.00 0.00 C ATOM 79 C CYS A 6 3.168 6.326 1.540 1.00 0.00 C ATOM 80 O CYS A 6 2.251 6.132 0.745 1.00 0.00 O ATOM 81 CB CYS A 6 4.520 4.280 0.904 1.00 0.00 C ATOM 82 SG CYS A 6 5.232 5.116 -0.540 1.00 0.00 S ATOM 0 HA CYS A 6 4.799 5.692 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.269 3.592 1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.681 3.676 0.560 1.00 0.00 H new ATOM 87 N CYS A 7 3.508 7.552 1.960 1.00 0.00 N ATOM 88 CA CYS A 7 2.934 8.836 1.521 1.00 0.00 C ATOM 89 C CYS A 7 4.030 9.923 1.464 1.00 0.00 C ATOM 90 O CYS A 7 5.059 9.790 2.128 1.00 0.00 O ATOM 91 CB CYS A 7 1.824 9.286 2.491 1.00 0.00 C ATOM 92 SG CYS A 7 0.265 8.356 2.477 1.00 0.00 S ATOM 0 H CYS A 7 4.238 7.684 2.660 1.00 0.00 H new ATOM 0 HA CYS A 7 2.511 8.697 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.227 9.249 3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.594 10.330 2.277 1.00 0.00 H new ATOM 97 N THR A 8 3.776 11.007 0.711 1.00 0.00 N ATOM 98 CA THR A 8 4.612 12.210 0.441 1.00 0.00 C ATOM 99 C THR A 8 6.010 11.978 -0.166 1.00 0.00 C ATOM 100 O THR A 8 6.377 12.645 -1.138 1.00 0.00 O ATOM 101 CB THR A 8 4.606 13.211 1.619 1.00 0.00 C ATOM 102 OG1 THR A 8 4.996 14.484 1.149 1.00 0.00 O ATOM 103 CG2 THR A 8 5.506 12.878 2.812 1.00 0.00 C ATOM 0 H THR A 8 2.885 11.078 0.219 1.00 0.00 H new ATOM 0 HA THR A 8 4.093 12.682 -0.394 1.00 0.00 H new ATOM 0 HB THR A 8 3.582 13.168 1.991 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.992 15.122 1.892 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.411 13.657 3.568 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.206 11.920 3.238 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.543 12.819 2.480 1.00 0.00 H new ATOM 111 N SER A 9 6.757 10.981 0.307 1.00 0.00 N ATOM 112 CA SER A 9 7.936 10.406 -0.358 1.00 0.00 C ATOM 113 C SER A 9 7.540 9.199 -1.215 1.00 0.00 C ATOM 114 O SER A 9 6.547 8.522 -0.933 1.00 0.00 O ATOM 115 CB SER A 9 8.997 9.995 0.670 1.00 0.00 C ATOM 116 OG SER A 9 9.422 11.115 1.434 1.00 0.00 O ATOM 0 H SER A 9 6.553 10.531 1.199 1.00 0.00 H new ATOM 0 HA SER A 9 8.360 11.172 -1.007 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.591 9.231 1.332 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.852 9.552 0.159 1.00 0.00 H new ATOM 0 HG SER A 9 10.097 10.830 2.084 1.00 0.00 H new ATOM 122 N ILE A 10 8.321 8.907 -2.259 1.00 0.00 N ATOM 123 CA ILE A 10 8.071 7.789 -3.184 1.00 0.00 C ATOM 124 C ILE A 10 8.896 6.573 -2.741 1.00 0.00 C ATOM 125 O ILE A 10 10.128 6.593 -2.764 1.00 0.00 O ATOM 126 CB ILE A 10 8.323 8.203 -4.654 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.439 9.414 -5.030 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.010 7.021 -5.589 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.711 10.019 -6.410 1.00 0.00 C ATOM 0 H ILE A 10 9.156 9.445 -2.492 1.00 0.00 H new ATOM 0 HA ILE A 10 7.019 7.506 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 10 9.370 8.484 -4.765 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.394 9.108 -4.985 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.576 10.191 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.189 7.317 -6.623 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.653 6.178 -5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.966 6.730 -5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.039 10.861 -6.577 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.744 10.363 -6.459 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.543 9.264 -7.178 1.00 0.00 H new ATOM 141 N CYS A 11 8.204 5.515 -2.317 1.00 0.00 N ATOM 142 CA CYS A 11 8.793 4.266 -1.829 1.00 0.00 C ATOM 143 C CYS A 11 9.329 3.367 -2.961 1.00 0.00 C ATOM 144 O CYS A 11 8.753 3.295 -4.049 1.00 0.00 O ATOM 145 CB CYS A 11 7.761 3.520 -0.966 1.00 0.00 C ATOM 146 SG CYS A 11 6.048 3.560 -1.573 1.00 0.00 S ATOM 0 H CYS A 11 7.184 5.503 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 11 9.661 4.524 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.072 2.479 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.781 3.943 0.038 1.00 0.00 H new ATOM 151 N SER A 12 10.410 2.637 -2.668 1.00 0.00 N ATOM 152 CA SER A 12 10.940 1.540 -3.495 1.00 0.00 C ATOM 153 C SER A 12 10.328 0.190 -3.091 1.00 0.00 C ATOM 154 O SER A 12 9.754 0.061 -2.004 1.00 0.00 O ATOM 155 CB SER A 12 12.471 1.520 -3.394 1.00 0.00 C ATOM 156 OG SER A 12 13.018 0.578 -4.301 1.00 0.00 O ATOM 0 H SER A 12 10.960 2.796 -1.823 1.00 0.00 H new ATOM 0 HA SER A 12 10.660 1.711 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.868 2.512 -3.608 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.771 1.270 -2.376 1.00 0.00 H new ATOM 0 HG SER A 12 13.995 0.580 -4.225 1.00 0.00 H new ATOM 162 N LEU A 13 10.485 -0.845 -3.926 1.00 0.00 N ATOM 163 CA LEU A 13 9.995 -2.205 -3.648 1.00 0.00 C ATOM 164 C LEU A 13 10.555 -2.782 -2.338 1.00 0.00 C ATOM 165 O LEU A 13 9.853 -3.524 -1.659 1.00 0.00 O ATOM 166 CB LEU A 13 10.338 -3.153 -4.812 1.00 0.00 C ATOM 167 CG LEU A 13 9.774 -2.770 -6.193 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.106 -3.864 -7.206 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.259 -2.569 -6.182 1.00 0.00 C ATOM 0 H LEU A 13 10.961 -0.763 -4.824 1.00 0.00 H new ATOM 0 HA LEU A 13 8.913 -2.126 -3.539 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.423 -3.218 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.977 -4.150 -4.559 1.00 0.00 H new ATOM 0 HG LEU A 13 10.238 -1.822 -6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.705 -3.590 -8.182 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.188 -3.978 -7.277 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.662 -4.806 -6.883 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.920 -2.301 -7.183 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.772 -3.492 -5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.003 -1.770 -5.486 1.00 0.00 H new ATOM 181 N TYR A 14 11.765 -2.380 -1.930 1.00 0.00 N ATOM 182 CA TYR A 14 12.370 -2.728 -0.637 1.00 0.00 C ATOM 183 C TYR A 14 11.465 -2.390 0.568 1.00 0.00 C ATOM 184 O TYR A 14 11.390 -3.159 1.528 1.00 0.00 O ATOM 185 CB TYR A 14 13.712 -1.985 -0.531 1.00 0.00 C ATOM 186 CG TYR A 14 14.345 -2.023 0.848 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.042 -3.170 1.278 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.204 -0.920 1.714 1.00 0.00 C ATOM 189 CE1 TYR A 14 15.596 -3.215 2.573 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.749 -0.963 3.011 1.00 0.00 C ATOM 191 CZ TYR A 14 15.448 -2.110 3.445 1.00 0.00 C ATOM 192 OH TYR A 14 15.975 -2.146 4.700 1.00 0.00 O ATOM 0 H TYR A 14 12.366 -1.789 -2.504 1.00 0.00 H new ATOM 0 HA TYR A 14 12.514 -3.808 -0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.409 -2.416 -1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.561 -0.945 -0.819 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.152 -4.015 0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.676 -0.039 1.381 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.134 -4.093 2.900 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.632 -0.119 3.674 1.00 0.00 H new ATOM 0 HH TYR A 14 15.780 -1.303 5.161 1.00 0.00 H new ATOM 202 N GLN A 15 10.732 -1.272 0.508 1.00 0.00 N ATOM 203 CA GLN A 15 9.811 -0.855 1.576 1.00 0.00 C ATOM 204 C GLN A 15 8.549 -1.725 1.600 1.00 0.00 C ATOM 205 O GLN A 15 8.033 -2.052 2.668 1.00 0.00 O ATOM 206 CB GLN A 15 9.418 0.621 1.393 1.00 0.00 C ATOM 207 CG GLN A 15 10.611 1.594 1.372 1.00 0.00 C ATOM 208 CD GLN A 15 11.367 1.719 2.700 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.991 1.198 3.742 1.00 0.00 O ATOM 210 NE2 GLN A 15 12.471 2.436 2.717 1.00 0.00 N ATOM 0 H GLN A 15 10.760 -0.629 -0.283 1.00 0.00 H new ATOM 0 HA GLN A 15 10.330 -0.979 2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.863 0.725 0.461 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.743 0.908 2.199 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.311 1.271 0.602 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.251 2.581 1.082 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.804 2.880 1.861 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.993 2.548 3.586 1.00 0.00 H new ATOM 219 N LEU A 16 8.083 -2.149 0.422 1.00 0.00 N ATOM 220 CA LEU A 16 6.945 -3.063 0.287 1.00 0.00 C ATOM 221 C LEU A 16 7.322 -4.487 0.739 1.00 0.00 C ATOM 222 O LEU A 16 6.581 -5.124 1.485 1.00 0.00 O ATOM 223 CB LEU A 16 6.404 -3.030 -1.158 1.00 0.00 C ATOM 224 CG LEU A 16 6.058 -1.632 -1.697 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.413 -1.716 -3.080 1.00 0.00 C ATOM 226 CD2 LEU A 16 5.118 -0.836 -0.787 1.00 0.00 C ATOM 0 H LEU A 16 8.487 -1.866 -0.471 1.00 0.00 H new ATOM 0 HA LEU A 16 6.143 -2.729 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.145 -3.482 -1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.511 -3.652 -1.209 1.00 0.00 H new ATOM 0 HG LEU A 16 7.013 -1.109 -1.744 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.180 -0.712 -3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.103 -2.195 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.495 -2.301 -3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.919 0.139 -1.233 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.180 -1.379 -0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.585 -0.701 0.189 1.00 0.00 H new ATOM 238 N GLU A 17 8.523 -4.957 0.391 1.00 0.00 N ATOM 239 CA GLU A 17 9.077 -6.231 0.866 1.00 0.00 C ATOM 240 C GLU A 17 9.245 -6.275 2.397 1.00 0.00 C ATOM 241 O GLU A 17 9.109 -7.345 2.990 1.00 0.00 O ATOM 242 CB GLU A 17 10.422 -6.520 0.177 1.00 0.00 C ATOM 243 CG GLU A 17 10.255 -6.932 -1.290 1.00 0.00 C ATOM 244 CD GLU A 17 11.618 -7.274 -1.921 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.306 -6.361 -2.440 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.015 -8.466 -1.907 1.00 0.00 O1- ATOM 0 H GLU A 17 9.149 -4.456 -0.239 1.00 0.00 H new ATOM 0 HA GLU A 17 8.357 -7.005 0.602 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.052 -5.633 0.232 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.940 -7.313 0.717 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.592 -7.794 -1.357 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.784 -6.123 -1.848 1.00 0.00 H new ATOM 253 N ASN A 18 9.455 -5.133 3.062 1.00 0.00 N ATOM 254 CA ASN A 18 9.487 -5.053 4.528 1.00 0.00 C ATOM 255 C ASN A 18 8.105 -5.317 5.171 1.00 0.00 C ATOM 256 O ASN A 18 8.039 -5.893 6.259 1.00 0.00 O ATOM 257 CB ASN A 18 10.072 -3.690 4.936 1.00 0.00 C ATOM 258 CG ASN A 18 10.319 -3.599 6.432 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.561 -2.995 7.179 1.00 0.00 O ATOM 260 ND2 ASN A 18 11.382 -4.197 6.923 1.00 0.00 N ATOM 0 H ASN A 18 9.608 -4.237 2.599 1.00 0.00 H new ATOM 0 HA ASN A 18 10.129 -5.847 4.909 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.009 -3.524 4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.388 -2.897 4.633 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.573 -4.157 7.924 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.016 -4.701 6.303 1.00 0.00 H new ATOM 267 N TYR A 19 7.002 -4.976 4.490 1.00 0.00 N ATOM 268 CA TYR A 19 5.644 -5.359 4.903 1.00 0.00 C ATOM 269 C TYR A 19 5.331 -6.830 4.583 1.00 0.00 C ATOM 270 O TYR A 19 4.640 -7.496 5.357 1.00 0.00 O ATOM 271 CB TYR A 19 4.607 -4.447 4.232 1.00 0.00 C ATOM 272 CG TYR A 19 4.768 -2.956 4.480 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.939 -2.451 5.786 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.729 -2.063 3.393 1.00 0.00 C ATOM 275 CE1 TYR A 19 5.083 -1.065 5.996 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.886 -0.681 3.594 1.00 0.00 C ATOM 277 CZ TYR A 19 5.065 -0.175 4.897 1.00 0.00 C ATOM 278 OH TYR A 19 5.221 1.165 5.085 1.00 0.00 O ATOM 0 H TYR A 19 7.027 -4.424 3.633 1.00 0.00 H new ATOM 0 HA TYR A 19 5.592 -5.240 5.985 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.641 -4.622 3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.616 -4.746 4.572 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.960 -3.128 6.627 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.577 -2.444 2.394 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.207 -0.682 6.998 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.869 -0.007 2.750 1.00 0.00 H new ATOM 0 HH TYR A 19 5.183 1.623 4.220 1.00 0.00 H new ATOM 288 N CYS A 20 5.870 -7.360 3.479 1.00 0.00 N ATOM 289 CA CYS A 20 5.765 -8.778 3.119 1.00 0.00 C ATOM 290 C CYS A 20 6.521 -9.698 4.103 1.00 0.00 C ATOM 291 O CYS A 20 6.044 -10.789 4.425 1.00 0.00 O ATOM 292 CB CYS A 20 6.303 -8.968 1.695 1.00 0.00 C ATOM 293 SG CYS A 20 5.420 -8.057 0.398 1.00 0.00 S ATOM 0 H CYS A 20 6.398 -6.809 2.802 1.00 0.00 H new ATOM 0 HA CYS A 20 4.714 -9.063 3.172 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.350 -8.666 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.273 -10.030 1.453 1.00 0.00 H new ATOM 298 N ASN A 21 7.685 -9.255 4.594 1.00 0.00 N ATOM 299 CA ASN A 21 8.531 -9.957 5.564 1.00 0.00 C ATOM 300 C ASN A 21 9.194 -8.954 6.531 1.00 0.00 C ATOM 301 O ASN A 21 10.253 -8.380 6.240 1.00 0.00 O ATOM 302 CB ASN A 21 9.544 -10.822 4.784 1.00 0.00 C ATOM 303 CG ASN A 21 10.407 -11.688 5.689 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.125 -12.855 5.928 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.474 -11.151 6.237 1.00 0.00 N ATOM 0 H ASN A 21 8.079 -8.357 4.313 1.00 0.00 H new ATOM 0 HA ASN A 21 7.938 -10.620 6.194 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.005 -11.461 4.085 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.187 -10.172 4.191 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.063 -11.706 6.858 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.714 -10.179 6.041 1.00 0.00 H new ATOM 313 N PHE B 1 3.885 3.613 -8.180 1.00 0.00 N ATOM 314 CA PHE B 1 4.508 2.312 -7.941 1.00 0.00 C ATOM 315 C PHE B 1 6.008 2.388 -8.288 1.00 0.00 C ATOM 316 O PHE B 1 6.436 2.021 -9.385 1.00 0.00 O ATOM 317 CB PHE B 1 3.721 1.240 -8.726 1.00 0.00 C ATOM 318 CG PHE B 1 3.781 -0.205 -8.245 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.776 -0.682 -7.363 1.00 0.00 C ATOM 320 CD2 PHE B 1 2.786 -1.096 -8.698 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.767 -2.028 -6.951 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.780 -2.439 -8.286 1.00 0.00 C ATOM 323 CZ PHE B 1 3.775 -2.908 -7.414 1.00 0.00 C ATOM 0 H1 PHE B 1 2.861 3.544 -8.011 1.00 0.00 H new ATOM 0 H2 PHE B 1 4.296 4.318 -7.535 1.00 0.00 H new ATOM 0 H3 PHE B 1 4.054 3.904 -9.164 1.00 0.00 H new ATOM 0 HA PHE B 1 4.464 2.025 -6.890 1.00 0.00 H new ATOM 0 HB2 PHE B 1 2.674 1.541 -8.739 1.00 0.00 H new ATOM 0 HB3 PHE B 1 4.072 1.261 -9.758 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.544 -0.013 -7.004 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.019 -0.741 -9.370 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.528 -2.387 -6.274 1.00 0.00 H new ATOM 0 HE2 PHE B 1 2.011 -3.110 -8.640 1.00 0.00 H new ATOM 0 HZ PHE B 1 3.778 -3.941 -7.100 1.00 0.00 H new ATOM 333 N VAL B 2 6.803 2.951 -7.366 1.00 0.00 N ATOM 334 CA VAL B 2 8.218 3.383 -7.521 1.00 0.00 C ATOM 335 C VAL B 2 8.425 4.537 -8.519 1.00 0.00 C ATOM 336 O VAL B 2 9.227 5.437 -8.270 1.00 0.00 O ATOM 337 CB VAL B 2 9.176 2.199 -7.800 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.640 2.600 -7.572 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.890 0.986 -6.905 1.00 0.00 C ATOM 0 H VAL B 2 6.459 3.133 -6.423 1.00 0.00 H new ATOM 0 HA VAL B 2 8.484 3.794 -6.547 1.00 0.00 H new ATOM 0 HB VAL B 2 9.006 1.930 -8.843 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.287 1.747 -7.776 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.901 3.421 -8.240 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.774 2.917 -6.538 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.590 0.185 -7.143 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.005 1.270 -5.859 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.871 0.639 -7.077 1.00 0.00 H new ATOM 349 N ASN B 3 7.650 4.581 -9.605 1.00 0.00 N ATOM 350 CA ASN B 3 7.494 5.741 -10.488 1.00 0.00 C ATOM 351 C ASN B 3 6.785 6.923 -9.787 1.00 0.00 C ATOM 352 O ASN B 3 7.084 8.085 -10.066 1.00 0.00 O ATOM 353 CB ASN B 3 6.689 5.257 -11.709 1.00 0.00 C ATOM 354 CG ASN B 3 6.249 6.386 -12.628 1.00 0.00 C ATOM 355 OD1 ASN B 3 5.115 6.845 -12.577 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.121 6.876 -13.479 1.00 0.00 N ATOM 0 H ASN B 3 7.093 3.781 -9.905 1.00 0.00 H new ATOM 0 HA ASN B 3 8.472 6.122 -10.782 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.294 4.551 -12.277 1.00 0.00 H new ATOM 0 HB3 ASN B 3 5.808 4.716 -11.363 1.00 0.00 H new ATOM 0 HD21 ASN B 3 6.854 7.641 -14.099 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.065 6.492 -13.520 1.00 0.00 H new ATOM 363 N GLN B 4 5.837 6.617 -8.895 1.00 0.00 N ATOM 364 CA GLN B 4 4.942 7.572 -8.230 1.00 0.00 C ATOM 365 C GLN B 4 4.452 7.041 -6.870 1.00 0.00 C ATOM 366 O GLN B 4 4.652 5.868 -6.537 1.00 0.00 O ATOM 367 CB GLN B 4 3.774 7.916 -9.176 1.00 0.00 C ATOM 368 CG GLN B 4 2.920 6.710 -9.610 1.00 0.00 C ATOM 369 CD GLN B 4 1.898 7.102 -10.674 1.00 0.00 C ATOM 370 OE1 GLN B 4 0.717 7.294 -10.407 1.00 0.00 O ATOM 371 NE2 GLN B 4 2.306 7.250 -11.918 1.00 0.00 N ATOM 0 H GLN B 4 5.664 5.655 -8.604 1.00 0.00 H new ATOM 0 HA GLN B 4 5.494 8.487 -8.013 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.128 8.643 -8.684 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.176 8.398 -10.067 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.568 5.925 -9.999 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.404 6.297 -8.743 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.286 7.094 -12.155 1.00 0.00 H new ATOM 0 HE22 GLN B 4 1.642 7.521 -12.644 1.00 0.00 H new ATOM 380 N HIS B 5 3.819 7.904 -6.074 1.00 0.00 N ATOM 381 CA HIS B 5 3.330 7.600 -4.722 1.00 0.00 C ATOM 382 C HIS B 5 2.267 6.487 -4.692 1.00 0.00 C ATOM 383 O HIS B 5 1.516 6.293 -5.652 1.00 0.00 O ATOM 384 CB HIS B 5 2.761 8.882 -4.090 1.00 0.00 C ATOM 385 CG HIS B 5 3.710 10.053 -4.113 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.903 10.919 -5.195 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.535 10.430 -3.096 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.834 11.802 -4.797 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.218 11.540 -3.537 1.00 0.00 N ATOM 0 H HIS B 5 3.625 8.864 -6.358 1.00 0.00 H new ATOM 0 HA HIS B 5 4.180 7.229 -4.150 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.847 9.159 -4.615 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.484 8.673 -3.057 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.633 9.951 -2.133 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.219 12.608 -5.404 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.900 12.073 -2.998 1.00 0.00 H new ATOM 397 N LEU B 6 2.171 5.793 -3.551 1.00 0.00 N ATOM 398 CA LEU B 6 1.217 4.702 -3.286 1.00 0.00 C ATOM 399 C LEU B 6 0.254 5.009 -2.111 1.00 0.00 C ATOM 400 O LEU B 6 -0.333 4.110 -1.509 1.00 0.00 O ATOM 401 CB LEU B 6 2.012 3.394 -3.103 1.00 0.00 C ATOM 402 CG LEU B 6 2.684 2.831 -4.369 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.513 1.604 -3.986 1.00 0.00 C ATOM 404 CD2 LEU B 6 1.649 2.394 -5.411 1.00 0.00 C ATOM 0 H LEU B 6 2.779 5.982 -2.754 1.00 0.00 H new ATOM 0 HA LEU B 6 0.551 4.591 -4.142 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.783 3.562 -2.351 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.338 2.635 -2.705 1.00 0.00 H new ATOM 0 HG LEU B 6 3.305 3.618 -4.797 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.993 1.197 -4.876 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.275 1.891 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.862 0.848 -3.547 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.161 2.002 -6.290 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.011 1.619 -4.987 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.038 3.250 -5.698 1.00 0.00 H new ATOM 416 N CYS B 7 0.095 6.291 -1.780 1.00 0.00 N ATOM 417 CA CYS B 7 -0.596 6.783 -0.586 1.00 0.00 C ATOM 418 C CYS B 7 -2.102 6.452 -0.537 1.00 0.00 C ATOM 419 O CYS B 7 -2.773 6.338 -1.567 1.00 0.00 O ATOM 420 CB CYS B 7 -0.334 8.293 -0.520 1.00 0.00 C ATOM 421 SG CYS B 7 -0.853 9.165 0.980 1.00 0.00 S ATOM 0 H CYS B 7 0.459 7.047 -2.360 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.201 6.269 0.291 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.736 8.455 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.833 8.759 -1.370 1.00 0.00 H new ATOM 426 N GLY B 8 -2.646 6.326 0.676 1.00 0.00 N ATOM 427 CA GLY B 8 -4.054 6.014 0.935 1.00 0.00 C ATOM 428 C GLY B 8 -4.312 4.509 0.914 1.00 0.00 C ATOM 429 O GLY B 8 -4.289 3.865 1.965 1.00 0.00 O ATOM 0 H GLY B 8 -2.102 6.442 1.531 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.344 6.420 1.904 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.678 6.501 0.186 1.00 0.00 H new ATOM 433 N SER B 9 -4.546 3.951 -0.277 1.00 0.00 N ATOM 434 CA SER B 9 -4.837 2.519 -0.490 1.00 0.00 C ATOM 435 C SER B 9 -4.053 1.867 -1.635 1.00 0.00 C ATOM 436 O SER B 9 -4.009 0.638 -1.707 1.00 0.00 O ATOM 437 CB SER B 9 -6.338 2.313 -0.732 1.00 0.00 C ATOM 438 OG SER B 9 -7.079 2.618 0.441 1.00 0.00 O ATOM 0 H SER B 9 -4.540 4.489 -1.143 1.00 0.00 H new ATOM 0 HA SER B 9 -4.512 2.025 0.426 1.00 0.00 H new ATOM 0 HB2 SER B 9 -6.670 2.947 -1.554 1.00 0.00 H new ATOM 0 HB3 SER B 9 -6.526 1.281 -1.030 1.00 0.00 H new ATOM 0 HG SER B 9 -8.034 2.483 0.269 1.00 0.00 H new ATOM 444 N HIS B 10 -3.394 2.633 -2.514 1.00 0.00 N ATOM 445 CA HIS B 10 -2.696 2.076 -3.685 1.00 0.00 C ATOM 446 C HIS B 10 -1.532 1.147 -3.308 1.00 0.00 C ATOM 447 O HIS B 10 -1.249 0.199 -4.042 1.00 0.00 O ATOM 448 CB HIS B 10 -2.225 3.214 -4.600 1.00 0.00 C ATOM 449 CG HIS B 10 -3.358 4.036 -5.167 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.680 5.343 -4.791 1.00 0.00 N ATOM 451 CD2 HIS B 10 -4.249 3.618 -6.112 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.756 5.683 -5.521 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.118 4.666 -6.323 1.00 0.00 N ATOM 0 H HIS B 10 -3.328 3.648 -2.437 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.411 1.453 -4.222 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -1.557 3.868 -4.040 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.645 2.793 -5.421 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.269 2.654 -6.599 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.259 6.638 -5.471 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -5.902 4.670 -6.976 1.00 0.00 H new ATOM 461 N LEU B 11 -0.913 1.338 -2.137 1.00 0.00 N ATOM 462 CA LEU B 11 0.114 0.429 -1.621 1.00 0.00 C ATOM 463 C LEU B 11 -0.404 -0.984 -1.338 1.00 0.00 C ATOM 464 O LEU B 11 0.375 -1.923 -1.426 1.00 0.00 O ATOM 465 CB LEU B 11 0.851 1.023 -0.409 1.00 0.00 C ATOM 466 CG LEU B 11 0.180 0.894 0.968 1.00 0.00 C ATOM 467 CD1 LEU B 11 1.166 1.414 2.008 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.116 1.700 1.095 1.00 0.00 C ATOM 0 H LEU B 11 -1.111 2.127 -1.522 1.00 0.00 H new ATOM 0 HA LEU B 11 0.840 0.320 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.832 0.552 -0.349 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.017 2.083 -0.603 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.081 -0.154 1.112 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.722 1.337 3.001 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.079 0.820 1.972 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.403 2.457 1.796 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.534 1.562 2.092 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.904 2.757 0.934 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.833 1.356 0.350 1.00 0.00 H new ATOM 480 N VAL B 12 -1.698 -1.164 -1.057 1.00 0.00 N ATOM 481 CA VAL B 12 -2.311 -2.493 -0.885 1.00 0.00 C ATOM 482 C VAL B 12 -2.392 -3.216 -2.233 1.00 0.00 C ATOM 483 O VAL B 12 -2.000 -4.377 -2.342 1.00 0.00 O ATOM 484 CB VAL B 12 -3.695 -2.388 -0.211 1.00 0.00 C ATOM 485 CG1 VAL B 12 -4.360 -3.759 -0.037 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.572 -1.743 1.178 1.00 0.00 C ATOM 0 H VAL B 12 -2.355 -0.393 -0.941 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.678 -3.083 -0.222 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.310 -1.774 -0.869 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.331 -3.634 0.441 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.494 -4.225 -1.013 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.728 -4.394 0.585 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.558 -1.678 1.637 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.919 -2.351 1.805 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.151 -0.743 1.079 1.00 0.00 H new ATOM 496 N GLU B 13 -2.811 -2.514 -3.290 1.00 0.00 N ATOM 497 CA GLU B 13 -2.852 -3.056 -4.657 1.00 0.00 C ATOM 498 C GLU B 13 -1.450 -3.362 -5.211 1.00 0.00 C ATOM 499 O GLU B 13 -1.295 -4.302 -5.995 1.00 0.00 O ATOM 500 CB GLU B 13 -3.582 -2.083 -5.597 1.00 0.00 C ATOM 501 CG GLU B 13 -5.050 -1.875 -5.205 1.00 0.00 C ATOM 502 CD GLU B 13 -5.773 -0.991 -6.239 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.678 0.257 -6.149 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.445 -1.539 -7.149 1.00 0.00 O ATOM 0 H GLU B 13 -3.134 -1.549 -3.224 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.397 -3.998 -4.607 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.068 -1.122 -5.590 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.532 -2.463 -6.617 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.551 -2.840 -5.131 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.106 -1.410 -4.221 1.00 0.00 H new ATOM 511 N ALA B 14 -0.429 -2.617 -4.773 1.00 0.00 N ATOM 512 CA ALA B 14 0.978 -2.911 -5.036 1.00 0.00 C ATOM 513 C ALA B 14 1.492 -4.100 -4.201 1.00 0.00 C ATOM 514 O ALA B 14 2.148 -4.996 -4.733 1.00 0.00 O ATOM 515 CB ALA B 14 1.789 -1.638 -4.766 1.00 0.00 C ATOM 0 H ALA B 14 -0.564 -1.775 -4.214 1.00 0.00 H new ATOM 0 HA ALA B 14 1.094 -3.212 -6.077 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.845 -1.832 -4.956 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.443 -0.840 -5.423 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.657 -1.336 -3.727 1.00 0.00 H new ATOM 521 N LEU B 15 1.160 -4.162 -2.906 1.00 0.00 N ATOM 522 CA LEU B 15 1.604 -5.218 -1.989 1.00 0.00 C ATOM 523 C LEU B 15 1.107 -6.604 -2.415 1.00 0.00 C ATOM 524 O LEU B 15 1.870 -7.563 -2.354 1.00 0.00 O ATOM 525 CB LEU B 15 1.190 -4.887 -0.543 1.00 0.00 C ATOM 526 CG LEU B 15 2.211 -3.951 0.127 1.00 0.00 C ATOM 527 CD1 LEU B 15 1.636 -3.258 1.362 1.00 0.00 C ATOM 528 CD2 LEU B 15 3.447 -4.742 0.561 1.00 0.00 C ATOM 0 H LEU B 15 0.564 -3.466 -2.458 1.00 0.00 H new ATOM 0 HA LEU B 15 2.692 -5.255 -2.033 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.206 -4.417 -0.542 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.104 -5.808 0.033 1.00 0.00 H new ATOM 0 HG LEU B 15 2.472 -3.194 -0.612 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.393 -2.608 1.800 1.00 0.00 H new ATOM 0 HD12 LEU B 15 0.769 -2.663 1.075 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.335 -4.008 2.093 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.162 -4.069 1.034 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.153 -5.516 1.270 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.907 -5.206 -0.312 1.00 0.00 H new ATOM 540 N TYR B 16 -0.106 -6.699 -2.964 1.00 0.00 N ATOM 541 CA TYR B 16 -0.637 -7.930 -3.565 1.00 0.00 C ATOM 542 C TYR B 16 0.092 -8.406 -4.844 1.00 0.00 C ATOM 543 O TYR B 16 -0.203 -9.499 -5.332 1.00 0.00 O ATOM 544 CB TYR B 16 -2.144 -7.748 -3.804 1.00 0.00 C ATOM 545 CG TYR B 16 -2.994 -8.049 -2.585 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.965 -9.341 -2.029 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.822 -7.061 -2.020 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.745 -9.642 -0.900 1.00 0.00 C ATOM 549 CE2 TYR B 16 -4.598 -7.356 -0.882 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.556 -8.646 -0.312 1.00 0.00 C ATOM 551 OH TYR B 16 -5.292 -8.924 0.797 1.00 0.00 O ATOM 0 H TYR B 16 -0.757 -5.915 -3.005 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.453 -8.735 -2.854 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.331 -6.723 -4.123 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.454 -8.398 -4.622 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.341 -10.104 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.862 -6.075 -2.460 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.725 -10.637 -0.481 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.226 -6.594 -0.445 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.790 -8.125 1.068 1.00 0.00 H new ATOM 561 N LEU B 17 1.045 -7.627 -5.377 1.00 0.00 N ATOM 562 CA LEU B 17 1.933 -7.999 -6.492 1.00 0.00 C ATOM 563 C LEU B 17 3.417 -8.110 -6.081 1.00 0.00 C ATOM 564 O LEU B 17 4.176 -8.831 -6.729 1.00 0.00 O ATOM 565 CB LEU B 17 1.753 -6.993 -7.644 1.00 0.00 C ATOM 566 CG LEU B 17 0.339 -6.953 -8.258 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.296 -5.891 -9.356 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.079 -8.292 -8.873 1.00 0.00 C ATOM 0 H LEU B 17 1.226 -6.685 -5.031 1.00 0.00 H new ATOM 0 HA LEU B 17 1.644 -8.997 -6.821 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.003 -5.997 -7.279 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.468 -7.233 -8.431 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.352 -6.723 -7.448 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.702 -5.859 -9.793 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.537 -4.917 -8.930 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.023 -6.138 -10.130 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.082 -8.204 -9.289 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.620 -8.563 -9.664 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.072 -9.064 -8.103 1.00 0.00 H new ATOM 580 N VAL B 18 3.833 -7.462 -4.986 1.00 0.00 N ATOM 581 CA VAL B 18 5.161 -7.649 -4.355 1.00 0.00 C ATOM 582 C VAL B 18 5.188 -8.931 -3.506 1.00 0.00 C ATOM 583 O VAL B 18 6.179 -9.664 -3.513 1.00 0.00 O ATOM 584 CB VAL B 18 5.547 -6.391 -3.548 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.899 -6.490 -2.835 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.658 -5.189 -4.495 1.00 0.00 C ATOM 0 H VAL B 18 3.252 -6.780 -4.499 1.00 0.00 H new ATOM 0 HA VAL B 18 5.914 -7.778 -5.133 1.00 0.00 H new ATOM 0 HB VAL B 18 4.763 -6.284 -2.798 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.093 -5.565 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.881 -7.325 -2.134 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.687 -6.651 -3.570 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.931 -4.301 -3.925 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.423 -5.387 -5.246 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.700 -5.024 -4.988 1.00 0.00 H new ATOM 596 N CYS B 19 4.068 -9.256 -2.858 1.00 0.00 N ATOM 597 CA CYS B 19 3.751 -10.545 -2.242 1.00 0.00 C ATOM 598 C CYS B 19 2.257 -10.901 -2.452 1.00 0.00 C ATOM 599 O CYS B 19 1.431 -10.770 -1.555 1.00 0.00 O ATOM 600 CB CYS B 19 4.160 -10.527 -0.760 1.00 0.00 C ATOM 601 SG CYS B 19 3.677 -9.083 0.231 1.00 0.00 S ATOM 0 H CYS B 19 3.310 -8.583 -2.742 1.00 0.00 H new ATOM 0 HA CYS B 19 4.324 -11.335 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.741 -11.415 -0.286 1.00 0.00 H new ATOM 0 HB3 CYS B 19 5.245 -10.620 -0.710 1.00 0.00 H new ATOM 606 N GLY B 20 1.841 -11.354 -3.635 1.00 0.00 N ATOM 607 CA GLY B 20 2.659 -11.560 -4.838 1.00 0.00 C ATOM 608 C GLY B 20 1.869 -11.951 -6.095 1.00 0.00 C ATOM 609 O GLY B 20 2.316 -11.668 -7.206 1.00 0.00 O ATOM 0 H GLY B 20 0.864 -11.603 -3.792 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.213 -10.644 -5.045 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.394 -12.338 -4.632 1.00 0.00 H new