USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 5 GLN : amide:sc= 0.673 K(o=1.3,f=0.27) USER MOD Set 1.2: A 19 TYR OH : rot 50:sc= 0.647 USER MOD Single : A 8 THR OG1 : rot -31:sc= 0.0211 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00599 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 X(o=0,f=-0.041) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.455 K(o=0.45,f=-1.5!) 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 10 N ILE A 2 2.463 2.225 -5.436 1.00 0.00 N ATOM 11 CA ILE A 2 3.770 1.605 -5.738 1.00 0.00 C ATOM 12 C ILE A 2 4.767 2.515 -6.474 1.00 0.00 C ATOM 13 O ILE A 2 5.976 2.327 -6.353 1.00 0.00 O ATOM 14 CB ILE A 2 3.561 0.276 -6.491 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.907 -0.464 -6.618 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.894 0.512 -7.852 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.795 -1.889 -7.134 1.00 0.00 C ATOM 0 HA ILE A 2 4.240 1.416 -4.773 1.00 0.00 H new ATOM 0 HB ILE A 2 2.882 -0.358 -5.921 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.557 0.101 -7.286 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.392 -0.481 -5.642 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.759 -0.442 -8.361 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.923 0.985 -7.704 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.525 1.161 -8.459 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.788 -2.334 -7.192 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.174 -2.474 -6.455 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.342 -1.882 -8.125 1.00 0.00 H new ATOM 29 N VAL A 3 4.301 3.550 -7.176 1.00 0.00 N ATOM 30 CA VAL A 3 5.171 4.565 -7.799 1.00 0.00 C ATOM 31 C VAL A 3 6.085 5.239 -6.758 1.00 0.00 C ATOM 32 O VAL A 3 7.247 5.536 -7.047 1.00 0.00 O ATOM 33 CB VAL A 3 4.297 5.598 -8.542 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.114 6.710 -9.213 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.467 4.921 -9.644 1.00 0.00 C ATOM 0 H VAL A 3 3.306 3.714 -7.332 1.00 0.00 H new ATOM 0 HA VAL A 3 5.828 4.077 -8.519 1.00 0.00 H new ATOM 0 HB VAL A 3 3.660 6.037 -7.774 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.440 7.403 -9.718 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.687 7.247 -8.457 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.796 6.271 -9.942 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.859 5.669 -10.153 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.135 4.446 -10.362 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.817 4.167 -9.199 1.00 0.00 H new ATOM 45 N GLU A 4 5.612 5.385 -5.517 1.00 0.00 N ATOM 46 CA GLU A 4 6.375 5.900 -4.364 1.00 0.00 C ATOM 47 C GLU A 4 7.448 4.916 -3.859 1.00 0.00 C ATOM 48 O GLU A 4 8.399 5.322 -3.192 1.00 0.00 O ATOM 49 CB GLU A 4 5.408 6.218 -3.210 1.00 0.00 C ATOM 50 CG GLU A 4 4.284 7.203 -3.580 1.00 0.00 C ATOM 51 CD GLU A 4 3.263 7.321 -2.437 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.446 8.174 -1.535 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.260 6.562 -2.437 1.00 0.00 O ATOM 0 H GLU A 4 4.652 5.140 -5.273 1.00 0.00 H new ATOM 0 HA GLU A 4 6.891 6.798 -4.704 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.960 5.288 -2.860 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.977 6.631 -2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.710 8.183 -3.796 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.783 6.866 -4.488 1.00 0.00 H new ATOM 60 N GLN A 5 7.311 3.624 -4.180 1.00 0.00 N ATOM 61 CA GLN A 5 8.235 2.551 -3.810 1.00 0.00 C ATOM 62 C GLN A 5 9.283 2.279 -4.896 1.00 0.00 C ATOM 63 O GLN A 5 10.475 2.252 -4.595 1.00 0.00 O ATOM 64 CB GLN A 5 7.413 1.282 -3.512 1.00 0.00 C ATOM 65 CG GLN A 5 8.165 0.247 -2.662 1.00 0.00 C ATOM 66 CD GLN A 5 8.063 0.573 -1.184 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.039 0.867 -0.502 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.869 0.547 -0.638 1.00 0.00 N ATOM 0 H GLN A 5 6.520 3.286 -4.727 1.00 0.00 H new ATOM 0 HA GLN A 5 8.790 2.860 -2.924 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.496 1.566 -2.996 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.118 0.821 -4.455 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.756 -0.746 -2.847 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.213 0.220 -2.960 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.055 0.303 -1.203 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.755 0.771 0.351 1.00 0.00 H new ATOM 77 N CYS A 6 8.854 2.102 -6.152 1.00 0.00 N ATOM 78 CA CYS A 6 9.708 1.601 -7.235 1.00 0.00 C ATOM 79 C CYS A 6 10.170 2.643 -8.266 1.00 0.00 C ATOM 80 O CYS A 6 11.253 2.486 -8.829 1.00 0.00 O ATOM 81 CB CYS A 6 8.977 0.462 -7.954 1.00 0.00 C ATOM 82 SG CYS A 6 8.344 -0.928 -6.977 1.00 0.00 S ATOM 0 H CYS A 6 7.899 2.304 -6.447 1.00 0.00 H new ATOM 0 HA CYS A 6 10.625 1.267 -6.749 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.134 0.898 -8.491 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.656 0.056 -8.703 1.00 0.00 H new ATOM 87 N CYS A 7 9.393 3.698 -8.540 1.00 0.00 N ATOM 88 CA CYS A 7 9.781 4.690 -9.552 1.00 0.00 C ATOM 89 C CYS A 7 10.772 5.719 -8.974 1.00 0.00 C ATOM 90 O CYS A 7 11.834 5.973 -9.548 1.00 0.00 O ATOM 91 CB CYS A 7 8.525 5.353 -10.131 1.00 0.00 C ATOM 92 SG CYS A 7 8.806 6.247 -11.684 1.00 0.00 S ATOM 0 H CYS A 7 8.502 3.886 -8.081 1.00 0.00 H new ATOM 0 HA CYS A 7 10.303 4.186 -10.366 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.767 4.587 -10.297 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.121 6.046 -9.393 1.00 0.00 H new ATOM 97 N THR A 8 10.449 6.275 -7.800 1.00 0.00 N ATOM 98 CA THR A 8 11.241 7.323 -7.119 1.00 0.00 C ATOM 99 C THR A 8 12.315 6.775 -6.160 1.00 0.00 C ATOM 100 O THR A 8 13.194 7.514 -5.714 1.00 0.00 O ATOM 101 CB THR A 8 10.277 8.301 -6.424 1.00 0.00 C ATOM 102 OG1 THR A 8 10.899 9.530 -6.117 1.00 0.00 O ATOM 103 CG2 THR A 8 9.674 7.748 -5.133 1.00 0.00 C ATOM 0 H THR A 8 9.613 6.008 -7.281 1.00 0.00 H new ATOM 0 HA THR A 8 11.816 7.853 -7.878 1.00 0.00 H new ATOM 0 HB THR A 8 9.478 8.451 -7.150 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.851 9.379 -5.939 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.005 8.490 -4.697 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.114 6.839 -5.353 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.472 7.520 -4.427 1.00 0.00 H new ATOM 111 N SER A 9 12.276 5.472 -5.859 1.00 0.00 N ATOM 112 CA SER A 9 13.243 4.766 -5.001 1.00 0.00 C ATOM 113 C SER A 9 13.505 3.327 -5.486 1.00 0.00 C ATOM 114 O SER A 9 12.889 2.863 -6.449 1.00 0.00 O ATOM 115 CB SER A 9 12.745 4.782 -3.548 1.00 0.00 C ATOM 116 OG SER A 9 13.803 4.448 -2.662 1.00 0.00 O ATOM 0 H SER A 9 11.546 4.856 -6.217 1.00 0.00 H new ATOM 0 HA SER A 9 14.198 5.289 -5.058 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.353 5.769 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.925 4.074 -3.429 1.00 0.00 H new ATOM 0 HG SER A 9 13.474 4.463 -1.739 1.00 0.00 H new ATOM 122 N ILE A 10 14.426 2.604 -4.840 1.00 0.00 N ATOM 123 CA ILE A 10 14.716 1.189 -5.123 1.00 0.00 C ATOM 124 C ILE A 10 13.558 0.281 -4.676 1.00 0.00 C ATOM 125 O ILE A 10 13.034 0.423 -3.567 1.00 0.00 O ATOM 126 CB ILE A 10 16.076 0.782 -4.491 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.208 1.333 -5.391 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.204 -0.741 -4.283 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.634 0.998 -4.936 1.00 0.00 C ATOM 0 H ILE A 10 15.002 2.990 -4.092 1.00 0.00 H new ATOM 0 HA ILE A 10 14.807 1.057 -6.201 1.00 0.00 H new ATOM 0 HB ILE A 10 16.147 1.214 -3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.067 0.946 -6.400 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.108 2.417 -5.448 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.173 -0.967 -3.839 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.411 -1.085 -3.619 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.118 -1.248 -5.244 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.350 1.430 -5.635 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.804 1.409 -3.941 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.762 -0.084 -4.908 1.00 0.00 H new ATOM 141 N CYS A 11 13.226 -0.706 -5.512 1.00 0.00 N ATOM 142 CA CYS A 11 12.317 -1.805 -5.214 1.00 0.00 C ATOM 143 C CYS A 11 13.059 -3.137 -5.241 1.00 0.00 C ATOM 144 O CYS A 11 13.976 -3.348 -6.039 1.00 0.00 O ATOM 145 CB CYS A 11 11.133 -1.815 -6.187 1.00 0.00 C ATOM 146 SG CYS A 11 9.645 -1.127 -5.441 1.00 0.00 S ATOM 0 H CYS A 11 13.604 -0.759 -6.458 1.00 0.00 H new ATOM 0 HA CYS A 11 11.921 -1.658 -4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.390 -1.242 -7.078 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.938 -2.837 -6.511 1.00 0.00 H new ATOM 151 N SER A 12 12.592 -4.042 -4.386 1.00 0.00 N ATOM 152 CA SER A 12 13.118 -5.394 -4.200 1.00 0.00 C ATOM 153 C SER A 12 11.955 -6.381 -4.062 1.00 0.00 C ATOM 154 O SER A 12 10.844 -5.971 -3.727 1.00 0.00 O ATOM 155 CB SER A 12 14.002 -5.444 -2.942 1.00 0.00 C ATOM 156 OG SER A 12 15.082 -4.534 -3.035 1.00 0.00 O ATOM 0 H SER A 12 11.800 -3.845 -3.775 1.00 0.00 H new ATOM 0 HA SER A 12 13.721 -5.668 -5.065 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.401 -5.210 -2.063 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.386 -6.455 -2.805 1.00 0.00 H new ATOM 0 HG SER A 12 15.625 -4.587 -2.221 1.00 0.00 H new ATOM 162 N LEU A 13 12.204 -7.681 -4.225 1.00 0.00 N ATOM 163 CA LEU A 13 11.263 -8.791 -3.986 1.00 0.00 C ATOM 164 C LEU A 13 10.446 -8.602 -2.690 1.00 0.00 C ATOM 165 O LEU A 13 9.225 -8.754 -2.685 1.00 0.00 O ATOM 166 CB LEU A 13 12.121 -10.079 -3.918 1.00 0.00 C ATOM 167 CG LEU A 13 11.402 -11.362 -3.450 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.304 -11.792 -4.417 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.409 -12.506 -3.325 1.00 0.00 C ATOM 0 H LEU A 13 13.114 -8.012 -4.544 1.00 0.00 H new ATOM 0 HA LEU A 13 10.526 -8.840 -4.788 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.538 -10.264 -4.908 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.960 -9.895 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 13 10.946 -11.138 -2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.827 -12.699 -4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.561 -10.999 -4.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.738 -11.986 -5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.895 -13.409 -2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.875 -12.688 -4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.176 -12.238 -2.598 1.00 0.00 H new ATOM 181 N TYR A 14 11.125 -8.200 -1.613 1.00 0.00 N ATOM 182 CA TYR A 14 10.535 -8.020 -0.282 1.00 0.00 C ATOM 183 C TYR A 14 9.562 -6.828 -0.194 1.00 0.00 C ATOM 184 O TYR A 14 8.661 -6.825 0.647 1.00 0.00 O ATOM 185 CB TYR A 14 11.670 -7.877 0.743 1.00 0.00 C ATOM 186 CG TYR A 14 12.746 -8.947 0.616 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.439 -10.291 0.913 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.027 -8.610 0.134 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.412 -11.298 0.735 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.000 -9.611 -0.043 1.00 0.00 C ATOM 191 CZ TYR A 14 14.696 -10.958 0.252 1.00 0.00 C ATOM 192 OH TYR A 14 15.644 -11.920 0.083 1.00 0.00 O ATOM 0 H TYR A 14 12.122 -7.986 -1.641 1.00 0.00 H new ATOM 0 HA TYR A 14 9.931 -8.901 -0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.130 -6.896 0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.248 -7.916 1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.456 -10.551 1.278 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.262 -7.582 -0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.176 -12.326 0.967 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.983 -9.348 -0.406 1.00 0.00 H new ATOM 0 HH TYR A 14 16.467 -11.512 -0.257 1.00 0.00 H new ATOM 202 N GLN A 15 9.711 -5.842 -1.088 1.00 0.00 N ATOM 203 CA GLN A 15 8.803 -4.697 -1.235 1.00 0.00 C ATOM 204 C GLN A 15 7.706 -4.989 -2.269 1.00 0.00 C ATOM 205 O GLN A 15 6.571 -4.553 -2.112 1.00 0.00 O ATOM 206 CB GLN A 15 9.584 -3.441 -1.663 1.00 0.00 C ATOM 207 CG GLN A 15 10.882 -3.171 -0.880 1.00 0.00 C ATOM 208 CD GLN A 15 10.703 -3.156 0.635 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.032 -4.100 1.338 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.193 -2.088 1.205 1.00 0.00 N ATOM 0 H GLN A 15 10.489 -5.818 -1.748 1.00 0.00 H new ATOM 0 HA GLN A 15 8.335 -4.522 -0.266 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.830 -3.530 -2.721 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.931 -2.575 -1.559 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.616 -3.933 -1.141 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.292 -2.212 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.913 -1.290 0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.077 -2.057 2.218 1.00 0.00 H new ATOM 219 N LEU A 16 8.034 -5.750 -3.316 1.00 0.00 N ATOM 220 CA LEU A 16 7.153 -6.089 -4.433 1.00 0.00 C ATOM 221 C LEU A 16 6.039 -7.075 -4.030 1.00 0.00 C ATOM 222 O LEU A 16 4.892 -6.878 -4.424 1.00 0.00 O ATOM 223 CB LEU A 16 8.042 -6.617 -5.579 1.00 0.00 C ATOM 224 CG LEU A 16 8.821 -5.525 -6.344 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.850 -6.152 -7.289 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.901 -4.654 -7.198 1.00 0.00 C ATOM 0 H LEU A 16 8.961 -6.164 -3.411 1.00 0.00 H new ATOM 0 HA LEU A 16 6.614 -5.202 -4.767 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.754 -7.333 -5.168 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.416 -7.161 -6.286 1.00 0.00 H new ATOM 0 HG LEU A 16 9.307 -4.914 -5.583 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.387 -5.364 -7.817 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.557 -6.749 -6.713 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.340 -6.790 -8.011 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.493 -3.900 -7.718 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.385 -5.277 -7.928 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.168 -4.162 -6.558 1.00 0.00 H new ATOM 238 N GLU A 17 6.310 -8.064 -3.167 1.00 0.00 N ATOM 239 CA GLU A 17 5.256 -8.963 -2.653 1.00 0.00 C ATOM 240 C GLU A 17 4.169 -8.234 -1.845 1.00 0.00 C ATOM 241 O GLU A 17 3.045 -8.730 -1.734 1.00 0.00 O ATOM 242 CB GLU A 17 5.842 -10.096 -1.795 1.00 0.00 C ATOM 243 CG GLU A 17 6.493 -11.184 -2.652 1.00 0.00 C ATOM 244 CD GLU A 17 6.518 -12.532 -1.913 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.433 -12.771 -1.089 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.608 -13.359 -2.168 1.00 0.00 O ATOM 0 H GLU A 17 7.244 -8.265 -2.809 1.00 0.00 H new ATOM 0 HA GLU A 17 4.787 -9.381 -3.543 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.581 -9.685 -1.107 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.052 -10.537 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.945 -11.290 -3.588 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.510 -10.888 -2.909 1.00 0.00 H new ATOM 253 N ASN A 18 4.453 -7.031 -1.332 1.00 0.00 N ATOM 254 CA ASN A 18 3.489 -6.195 -0.611 1.00 0.00 C ATOM 255 C ASN A 18 2.282 -5.777 -1.477 1.00 0.00 C ATOM 256 O ASN A 18 1.228 -5.427 -0.943 1.00 0.00 O ATOM 257 CB ASN A 18 4.251 -4.966 -0.075 1.00 0.00 C ATOM 258 CG ASN A 18 3.639 -4.410 1.194 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.736 -3.587 1.187 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.131 -4.846 2.333 1.00 0.00 N ATOM 0 H ASN A 18 5.376 -6.605 -1.408 1.00 0.00 H new ATOM 0 HA ASN A 18 3.060 -6.772 0.208 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.288 -5.241 0.116 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.263 -4.189 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.759 -4.497 3.216 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.885 -5.533 2.333 1.00 0.00 H new ATOM 267 N TYR A 19 2.424 -5.839 -2.808 1.00 0.00 N ATOM 268 CA TYR A 19 1.397 -5.443 -3.779 1.00 0.00 C ATOM 269 C TYR A 19 0.649 -6.630 -4.402 1.00 0.00 C ATOM 270 O TYR A 19 -0.314 -6.410 -5.138 1.00 0.00 O ATOM 271 CB TYR A 19 2.043 -4.563 -4.854 1.00 0.00 C ATOM 272 CG TYR A 19 2.734 -3.344 -4.285 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.979 -2.241 -3.844 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.135 -3.340 -4.150 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.620 -1.154 -3.227 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.781 -2.259 -3.527 1.00 0.00 C ATOM 277 CZ TYR A 19 4.020 -1.169 -3.050 1.00 0.00 C ATOM 278 OH TYR A 19 4.624 -0.125 -2.430 1.00 0.00 O ATOM 0 H TYR A 19 3.280 -6.175 -3.250 1.00 0.00 H new ATOM 0 HA TYR A 19 0.634 -4.879 -3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.767 -5.156 -5.414 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.278 -4.243 -5.561 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.908 -2.230 -3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.715 -4.170 -4.526 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.042 -0.307 -2.888 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.855 -2.262 -3.413 1.00 0.00 H new ATOM 0 HH TYR A 19 4.160 0.069 -1.589 1.00 0.00 H new ATOM 288 N CYS A 20 1.048 -7.878 -4.128 1.00 0.00 N ATOM 289 CA CYS A 20 0.344 -9.059 -4.642 1.00 0.00 C ATOM 290 C CYS A 20 -0.995 -9.299 -3.912 1.00 0.00 C ATOM 291 O CYS A 20 -1.178 -8.897 -2.757 1.00 0.00 O ATOM 292 CB CYS A 20 1.231 -10.310 -4.586 1.00 0.00 C ATOM 293 SG CYS A 20 2.851 -10.178 -5.389 1.00 0.00 S ATOM 0 H CYS A 20 1.859 -8.097 -3.550 1.00 0.00 H new ATOM 0 HA CYS A 20 0.112 -8.857 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.387 -10.573 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.688 -11.136 -5.044 1.00 0.00 H new ATOM 383 N HIS B 5 15.630 0.683 -9.193 1.00 0.00 N ATOM 384 CA HIS B 5 14.466 1.478 -9.593 1.00 0.00 C ATOM 385 C HIS B 5 13.764 0.746 -10.755 1.00 0.00 C ATOM 386 O HIS B 5 14.418 0.206 -11.656 1.00 0.00 O ATOM 387 CB HIS B 5 14.855 2.888 -10.051 1.00 0.00 C ATOM 388 CG HIS B 5 15.177 3.862 -8.946 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.571 5.082 -8.733 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.182 3.746 -8.027 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.215 5.696 -7.725 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.201 4.911 -7.250 1.00 0.00 N ATOM 0 HA HIS B 5 13.809 1.586 -8.730 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.721 2.812 -10.709 1.00 0.00 H new ATOM 0 HB3 HIS B 5 14.038 3.297 -10.646 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.774 5.454 -9.250 1.00 0.00 H new ATOM 0 HD2 HIS B 5 16.847 2.902 -7.919 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.975 6.680 -7.349 1.00 0.00 H new ATOM 400 N LEU B 6 12.435 0.728 -10.728 1.00 0.00 N ATOM 401 CA LEU B 6 11.557 0.070 -11.700 1.00 0.00 C ATOM 402 C LEU B 6 10.314 0.949 -11.893 1.00 0.00 C ATOM 403 O LEU B 6 9.576 1.188 -10.940 1.00 0.00 O ATOM 404 CB LEU B 6 11.163 -1.334 -11.175 1.00 0.00 C ATOM 405 CG LEU B 6 12.320 -2.332 -10.966 1.00 0.00 C ATOM 406 CD1 LEU B 6 11.827 -3.513 -10.130 1.00 0.00 C ATOM 407 CD2 LEU B 6 12.879 -2.868 -12.286 1.00 0.00 C ATOM 0 H LEU B 6 11.910 1.196 -9.989 1.00 0.00 H new ATOM 0 HA LEU B 6 12.065 -0.056 -12.656 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.641 -1.211 -10.226 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.453 -1.775 -11.875 1.00 0.00 H new ATOM 0 HG LEU B 6 13.120 -1.794 -10.456 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.644 -4.220 -9.981 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.478 -3.153 -9.162 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.008 -4.010 -10.650 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.691 -3.566 -12.081 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.089 -3.381 -12.834 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.256 -2.039 -12.885 1.00 0.00 H new ATOM 419 N CYS B 7 10.080 1.447 -13.109 1.00 0.00 N ATOM 420 CA CYS B 7 8.946 2.327 -13.417 1.00 0.00 C ATOM 421 C CYS B 7 8.263 1.949 -14.745 1.00 0.00 C ATOM 422 O CYS B 7 8.891 1.369 -15.634 1.00 0.00 O ATOM 423 CB CYS B 7 9.420 3.785 -13.383 1.00 0.00 C ATOM 424 SG CYS B 7 8.090 4.987 -13.120 1.00 0.00 S ATOM 0 H CYS B 7 10.675 1.251 -13.914 1.00 0.00 H new ATOM 0 HA CYS B 7 8.176 2.199 -12.656 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.159 3.897 -12.590 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.923 4.015 -14.322 1.00 0.00 H new ATOM 429 N GLY B 8 6.964 2.239 -14.874 1.00 0.00 N ATOM 430 CA GLY B 8 6.175 1.911 -16.072 1.00 0.00 C ATOM 431 C GLY B 8 6.138 0.404 -16.352 1.00 0.00 C ATOM 432 O GLY B 8 5.762 -0.391 -15.491 1.00 0.00 O ATOM 0 H GLY B 8 6.425 2.710 -14.148 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.157 2.280 -15.946 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.596 2.428 -16.934 1.00 0.00 H new ATOM 436 N SER B 9 6.569 -0.006 -17.547 1.00 0.00 N ATOM 437 CA SER B 9 6.641 -1.419 -17.956 1.00 0.00 C ATOM 438 C SER B 9 7.574 -2.275 -17.088 1.00 0.00 C ATOM 439 O SER B 9 7.270 -3.443 -16.836 1.00 0.00 O ATOM 440 CB SER B 9 7.072 -1.512 -19.418 1.00 0.00 C ATOM 441 OG SER B 9 8.299 -0.828 -19.635 1.00 0.00 O ATOM 0 H SER B 9 6.883 0.640 -18.271 1.00 0.00 H new ATOM 0 HA SER B 9 5.639 -1.825 -17.820 1.00 0.00 H new ATOM 0 HB2 SER B 9 7.180 -2.559 -19.702 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.297 -1.087 -20.056 1.00 0.00 H new ATOM 0 HG SER B 9 8.554 -0.904 -20.578 1.00 0.00 H new ATOM 447 N HIS B 10 8.661 -1.700 -16.557 1.00 0.00 N ATOM 448 CA HIS B 10 9.590 -2.418 -15.674 1.00 0.00 C ATOM 449 C HIS B 10 8.929 -2.757 -14.332 1.00 0.00 C ATOM 450 O HIS B 10 9.121 -3.850 -13.802 1.00 0.00 O ATOM 451 CB HIS B 10 10.842 -1.571 -15.418 1.00 0.00 C ATOM 452 CG HIS B 10 11.754 -1.416 -16.607 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.948 -2.071 -16.802 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.600 -0.535 -17.645 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.508 -1.597 -17.924 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.720 -0.658 -18.484 1.00 0.00 N ATOM 0 H HIS B 10 8.921 -0.728 -16.726 1.00 0.00 H new ATOM 0 HA HIS B 10 9.869 -3.346 -16.173 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.532 -0.581 -15.084 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.407 -2.020 -14.601 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.766 0.135 -17.792 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.457 -1.922 -18.323 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.901 -0.141 -19.344 1.00 0.00 H new ATOM 464 N LEU B 11 8.127 -1.827 -13.803 1.00 0.00 N ATOM 465 CA LEU B 11 7.416 -1.969 -12.536 1.00 0.00 C ATOM 466 C LEU B 11 6.400 -3.113 -12.610 1.00 0.00 C ATOM 467 O LEU B 11 6.420 -3.995 -11.751 1.00 0.00 O ATOM 468 CB LEU B 11 6.786 -0.605 -12.206 1.00 0.00 C ATOM 469 CG LEU B 11 5.995 -0.517 -10.891 1.00 0.00 C ATOM 470 CD1 LEU B 11 5.971 0.945 -10.432 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.538 -0.960 -11.047 1.00 0.00 C ATOM 0 H LEU B 11 7.952 -0.932 -14.260 1.00 0.00 H new ATOM 0 HA LEU B 11 8.092 -2.243 -11.726 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.581 0.140 -12.177 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.120 -0.329 -13.024 1.00 0.00 H new ATOM 0 HG LEU B 11 6.487 -1.177 -10.176 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.413 1.024 -9.499 1.00 0.00 H new ATOM 0 HD12 LEU B 11 6.992 1.294 -10.275 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.491 1.558 -11.195 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.028 -0.877 -10.087 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.041 -0.323 -11.779 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.507 -1.995 -11.386 1.00 0.00 H new ATOM 483 N VAL B 12 5.552 -3.138 -13.646 1.00 0.00 N ATOM 484 CA VAL B 12 4.497 -4.159 -13.771 1.00 0.00 C ATOM 485 C VAL B 12 5.046 -5.530 -14.157 1.00 0.00 C ATOM 486 O VAL B 12 4.561 -6.533 -13.642 1.00 0.00 O ATOM 487 CB VAL B 12 3.362 -3.742 -14.722 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.598 -2.545 -14.146 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.817 -3.406 -16.144 1.00 0.00 C ATOM 0 H VAL B 12 5.574 -2.464 -14.411 1.00 0.00 H new ATOM 0 HA VAL B 12 4.068 -4.243 -12.772 1.00 0.00 H new ATOM 0 HB VAL B 12 2.718 -4.618 -14.800 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.798 -2.261 -14.830 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.171 -2.816 -13.180 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.281 -1.705 -14.018 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.953 -3.123 -16.745 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.525 -2.578 -16.113 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.298 -4.278 -16.588 1.00 0.00 H new ATOM 499 N GLU B 13 6.087 -5.596 -14.990 1.00 0.00 N ATOM 500 CA GLU B 13 6.723 -6.867 -15.365 1.00 0.00 C ATOM 501 C GLU B 13 7.430 -7.515 -14.164 1.00 0.00 C ATOM 502 O GLU B 13 7.259 -8.709 -13.914 1.00 0.00 O ATOM 503 CB GLU B 13 7.695 -6.629 -16.537 1.00 0.00 C ATOM 504 CG GLU B 13 8.299 -7.934 -17.074 1.00 0.00 C ATOM 505 CD GLU B 13 9.174 -7.678 -18.317 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.391 -7.410 -18.168 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.652 -7.754 -19.456 1.00 0.00 O ATOM 0 H GLU B 13 6.513 -4.777 -15.423 1.00 0.00 H new ATOM 0 HA GLU B 13 5.952 -7.567 -15.688 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.169 -6.117 -17.343 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.498 -5.968 -16.210 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.899 -8.407 -16.296 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.499 -8.630 -17.327 1.00 0.00 H new ATOM 514 N ALA B 14 8.173 -6.728 -13.380 1.00 0.00 N ATOM 515 CA ALA B 14 8.854 -7.216 -12.185 1.00 0.00 C ATOM 516 C ALA B 14 7.875 -7.615 -11.073 1.00 0.00 C ATOM 517 O ALA B 14 8.029 -8.672 -10.465 1.00 0.00 O ATOM 518 CB ALA B 14 9.796 -6.122 -11.695 1.00 0.00 C ATOM 0 H ALA B 14 8.317 -5.734 -13.559 1.00 0.00 H new ATOM 0 HA ALA B 14 9.408 -8.118 -12.444 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.317 -6.464 -10.801 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.523 -5.893 -12.474 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.222 -5.226 -11.460 1.00 0.00 H new ATOM 524 N LEU B 15 6.834 -6.810 -10.833 1.00 0.00 N ATOM 525 CA LEU B 15 5.805 -7.099 -9.843 1.00 0.00 C ATOM 526 C LEU B 15 5.009 -8.352 -10.238 1.00 0.00 C ATOM 527 O LEU B 15 4.825 -9.238 -9.409 1.00 0.00 O ATOM 528 CB LEU B 15 4.939 -5.838 -9.685 1.00 0.00 C ATOM 529 CG LEU B 15 3.695 -6.028 -8.816 1.00 0.00 C ATOM 530 CD1 LEU B 15 4.026 -6.532 -7.417 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.962 -4.698 -8.705 1.00 0.00 C ATOM 0 H LEU B 15 6.686 -5.931 -11.329 1.00 0.00 H new ATOM 0 HA LEU B 15 6.241 -7.335 -8.872 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.550 -5.045 -9.254 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.628 -5.500 -10.673 1.00 0.00 H new ATOM 0 HG LEU B 15 3.073 -6.784 -9.295 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.106 -6.648 -6.845 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.534 -7.494 -7.487 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.676 -5.815 -6.916 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.073 -4.823 -8.087 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.619 -3.957 -8.250 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.668 -4.360 -9.699 1.00 0.00 H new ATOM 543 N TYR B 16 4.619 -8.496 -11.507 1.00 0.00 N ATOM 544 CA TYR B 16 3.955 -9.706 -11.994 1.00 0.00 C ATOM 545 C TYR B 16 4.863 -10.942 -11.882 1.00 0.00 C ATOM 546 O TYR B 16 4.393 -11.999 -11.472 1.00 0.00 O ATOM 547 CB TYR B 16 3.481 -9.485 -13.436 1.00 0.00 C ATOM 548 CG TYR B 16 2.721 -10.637 -14.086 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.916 -11.518 -13.331 1.00 0.00 C ATOM 550 CD2 TYR B 16 2.819 -10.804 -15.480 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.257 -12.591 -13.960 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.152 -11.872 -16.115 1.00 0.00 C ATOM 553 CZ TYR B 16 1.370 -12.771 -15.354 1.00 0.00 C ATOM 554 OH TYR B 16 0.726 -13.807 -15.959 1.00 0.00 O ATOM 0 H TYR B 16 4.754 -7.781 -12.222 1.00 0.00 H new ATOM 0 HA TYR B 16 3.088 -9.903 -11.364 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.843 -8.602 -13.454 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.352 -9.261 -14.051 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.806 -11.368 -12.267 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.407 -10.112 -16.065 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.664 -13.277 -13.374 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.239 -12.003 -17.183 1.00 0.00 H new ATOM 0 HH TYR B 16 0.907 -13.787 -16.922 1.00 0.00 H new ATOM 564 N LEU B 17 6.169 -10.818 -12.146 1.00 0.00 N ATOM 565 CA LEU B 17 7.136 -11.911 -11.962 1.00 0.00 C ATOM 566 C LEU B 17 7.334 -12.282 -10.477 1.00 0.00 C ATOM 567 O LEU B 17 7.553 -13.451 -10.163 1.00 0.00 O ATOM 568 CB LEU B 17 8.457 -11.510 -12.645 1.00 0.00 C ATOM 569 CG LEU B 17 9.540 -12.606 -12.664 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.119 -13.837 -13.477 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.821 -12.044 -13.279 1.00 0.00 C ATOM 0 H LEU B 17 6.588 -9.956 -12.494 1.00 0.00 H new ATOM 0 HA LEU B 17 6.746 -12.816 -12.429 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.242 -11.215 -13.672 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.859 -10.632 -12.138 1.00 0.00 H new ATOM 0 HG LEU B 17 9.696 -12.917 -11.631 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.919 -14.577 -13.457 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.216 -14.267 -13.045 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.923 -13.543 -14.508 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.588 -12.818 -13.293 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.621 -11.713 -14.298 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.169 -11.199 -12.685 1.00 0.00 H new ATOM 583 N VAL B 18 7.201 -11.317 -9.561 1.00 0.00 N ATOM 584 CA VAL B 18 7.245 -11.534 -8.102 1.00 0.00 C ATOM 585 C VAL B 18 5.962 -12.198 -7.599 1.00 0.00 C ATOM 586 O VAL B 18 6.021 -13.125 -6.789 1.00 0.00 O ATOM 587 CB VAL B 18 7.535 -10.207 -7.369 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.155 -10.256 -5.888 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.027 -9.872 -7.466 1.00 0.00 C ATOM 0 H VAL B 18 7.056 -10.340 -9.814 1.00 0.00 H new ATOM 0 HA VAL B 18 8.062 -12.221 -7.880 1.00 0.00 H new ATOM 0 HB VAL B 18 6.926 -9.445 -7.856 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.381 -9.297 -5.423 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.089 -10.464 -5.792 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.724 -11.042 -5.392 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.224 -8.934 -6.946 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.610 -10.671 -7.007 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.310 -9.773 -8.514 1.00 0.00 H new ATOM 599 N CYS B 19 4.796 -11.792 -8.107 1.00 0.00 N ATOM 600 CA CYS B 19 3.526 -12.427 -7.788 1.00 0.00 C ATOM 601 C CYS B 19 3.409 -13.798 -8.473 1.00 0.00 C ATOM 602 O CYS B 19 2.672 -14.658 -7.987 1.00 0.00 O ATOM 603 CB CYS B 19 2.392 -11.467 -8.162 1.00 0.00 C ATOM 604 SG CYS B 19 2.459 -9.837 -7.359 1.00 0.00 S ATOM 0 H CYS B 19 4.712 -11.008 -8.755 1.00 0.00 H new ATOM 0 HA CYS B 19 3.460 -12.628 -6.719 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.402 -11.322 -9.242 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.442 -11.938 -7.912 1.00 0.00 H new ATOM 609 N GLY B 20 4.147 -14.004 -9.574 1.00 0.00 N ATOM 610 CA GLY B 20 4.305 -15.216 -10.386 1.00 0.00 C ATOM 611 C GLY B 20 3.074 -15.579 -11.221 1.00 0.00 C ATOM 612 O GLY B 20 3.145 -15.834 -12.423 1.00 0.00 O ATOM 0 H GLY B 20 4.707 -13.242 -9.957 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.156 -15.084 -11.054 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.543 -16.052 -9.728 1.00 0.00 H new ATOM 616 N GLU B 21 1.942 -15.579 -10.534 1.00 0.00 N ATOM 617 CA GLU B 21 0.589 -15.904 -11.015 1.00 0.00 C ATOM 618 C GLU B 21 -0.546 -15.348 -10.120 1.00 0.00 C ATOM 619 O GLU B 21 -1.711 -15.369 -10.526 1.00 0.00 O ATOM 620 CB GLU B 21 0.445 -17.433 -11.160 1.00 0.00 C ATOM 621 CG GLU B 21 0.590 -18.196 -9.834 1.00 0.00 C ATOM 622 CD GLU B 21 0.444 -19.716 -10.055 1.00 0.00 C ATOM 623 OE1 GLU B 21 -0.695 -20.241 -9.988 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.466 -20.404 -10.298 1.00 0.00 O ATOM 0 H GLU B 21 1.935 -15.333 -9.544 1.00 0.00 H new ATOM 0 HA GLU B 21 0.478 -15.413 -11.982 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.530 -17.658 -11.593 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.197 -17.795 -11.861 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.562 -17.981 -9.390 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.166 -17.853 -9.128 1.00 0.00 H new ATOM 631 N ARG B 22 -0.233 -14.836 -8.914 1.00 0.00 N ATOM 632 CA ARG B 22 -1.224 -14.357 -7.927 1.00 0.00 C ATOM 633 C ARG B 22 -1.956 -13.084 -8.374 1.00 0.00 C ATOM 634 O ARG B 22 -3.078 -12.831 -7.930 1.00 0.00 O ATOM 635 CB ARG B 22 -0.511 -14.117 -6.580 1.00 0.00 C ATOM 636 CG ARG B 22 0.003 -15.412 -5.926 1.00 0.00 C ATOM 637 CD ARG B 22 0.873 -15.134 -4.688 1.00 0.00 C ATOM 638 NE ARG B 22 2.247 -14.708 -5.046 1.00 0.00 N ATOM 639 CZ ARG B 22 3.196 -14.340 -4.197 1.00 0.00 C ATOM 640 NH1 ARG B 22 3.005 -14.233 -2.915 1.00 0.00 N ATOM 641 NH2 ARG B 22 4.405 -14.059 -4.576 1.00 0.00 N ATOM 0 H ARG B 22 0.730 -14.742 -8.592 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.988 -15.128 -7.827 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.328 -13.439 -6.736 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.199 -13.620 -5.896 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.845 -16.033 -5.639 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.582 -15.980 -6.655 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.402 -14.360 -4.083 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.923 -16.033 -4.073 1.00 0.00 H new ATOM 0 HE ARG B 22 2.484 -14.697 -6.038 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.088 -14.437 -2.517 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.772 -13.945 -2.307 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.657 -14.117 -5.563 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.104 -13.780 -3.887 1.00 0.00 H new ATOM 655 N GLY B 23 -1.338 -12.291 -9.251 1.00 0.00 N ATOM 656 CA GLY B 23 -1.791 -10.946 -9.616 1.00 0.00 C ATOM 657 C GLY B 23 -1.535 -9.913 -8.506 1.00 0.00 C ATOM 658 O GLY B 23 -1.149 -10.258 -7.386 1.00 0.00 O ATOM 0 H GLY B 23 -0.488 -12.572 -9.739 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.281 -10.630 -10.526 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.857 -10.975 -9.841 1.00 0.00 H new ATOM 662 N PHE B 24 -1.720 -8.632 -8.833 1.00 0.00 N ATOM 663 CA PHE B 24 -1.359 -7.494 -7.982 1.00 0.00 C ATOM 664 C PHE B 24 -2.329 -6.298 -8.057 1.00 0.00 C ATOM 665 O PHE B 24 -3.174 -6.205 -8.950 1.00 0.00 O ATOM 666 CB PHE B 24 0.056 -7.040 -8.374 1.00 0.00 C ATOM 667 CG PHE B 24 0.190 -6.493 -9.788 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.038 -5.128 -10.052 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.547 -7.353 -10.848 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.096 -4.625 -11.359 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.671 -6.852 -12.153 1.00 0.00 C ATOM 672 CZ PHE B 24 0.452 -5.489 -12.409 1.00 0.00 C ATOM 0 H PHE B 24 -2.136 -8.349 -9.720 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.412 -7.839 -6.949 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.382 -6.273 -7.672 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.736 -7.885 -8.262 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.317 -4.464 -9.247 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.725 -8.400 -10.654 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.074 -3.577 -11.555 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.936 -7.516 -12.962 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.557 -5.104 -13.413 1.00 0.00 H new