USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0.975 K(o=0.97,f=-0.028) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.273 USER MOD Single : A 12 SER OG : rot 180:sc= 0.262 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.421 K(o=0.42,f=-6.1!) 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 : B 3 ASN : amide:sc= 0.353 X(o=0.35,f=0) USER MOD Single : B 4 GLN : amide:sc=-0.00456 X(o=-0.0046,f=-0.0046) USER MOD Single : B 5 HIS : no HE2:sc= 0.686 K(o=0.69,f=-2.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1.01 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.126 6.755 -6.044 1.00 0.00 N ATOM 30 CA VAL A 3 -1.916 7.210 -7.437 1.00 0.00 C ATOM 31 C VAL A 3 -1.086 8.503 -7.490 1.00 0.00 C ATOM 32 O VAL A 3 -0.264 8.661 -8.391 1.00 0.00 O ATOM 33 CB VAL A 3 -3.243 7.373 -8.213 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.038 7.814 -9.673 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.057 6.068 -8.213 1.00 0.00 C ATOM 0 HA VAL A 3 -1.349 6.423 -7.935 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.787 8.158 -7.688 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.007 7.911 -10.163 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.523 8.775 -9.694 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.439 7.070 -10.197 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.984 6.217 -8.767 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.475 5.276 -8.685 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.290 5.784 -7.187 1.00 0.00 H new ATOM 45 N GLU A 4 -1.233 9.397 -6.505 1.00 0.00 N ATOM 46 CA GLU A 4 -0.393 10.592 -6.383 1.00 0.00 C ATOM 47 C GLU A 4 1.022 10.205 -5.922 1.00 0.00 C ATOM 48 O GLU A 4 2.008 10.642 -6.517 1.00 0.00 O ATOM 49 CB GLU A 4 -1.065 11.594 -5.428 1.00 0.00 C ATOM 50 CG GLU A 4 -0.308 12.929 -5.347 1.00 0.00 C ATOM 51 CD GLU A 4 -1.031 13.917 -4.424 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.905 13.793 -3.185 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.714 14.837 -4.935 1.00 0.00 O ATOM 0 H GLU A 4 -1.937 9.312 -5.772 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.289 11.075 -7.355 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.086 11.779 -5.761 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.129 11.155 -4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.703 12.756 -4.979 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.215 13.359 -6.344 1.00 0.00 H new ATOM 60 N GLN A 5 1.134 9.333 -4.909 1.00 0.00 N ATOM 61 CA GLN A 5 2.423 8.868 -4.392 1.00 0.00 C ATOM 62 C GLN A 5 3.247 8.160 -5.474 1.00 0.00 C ATOM 63 O GLN A 5 4.422 8.479 -5.645 1.00 0.00 O ATOM 64 CB GLN A 5 2.174 7.951 -3.179 1.00 0.00 C ATOM 65 CG GLN A 5 3.459 7.461 -2.485 1.00 0.00 C ATOM 66 CD GLN A 5 4.306 8.603 -1.913 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.867 9.370 -1.064 1.00 0.00 O ATOM 68 NE2 GLN A 5 5.532 8.774 -2.362 1.00 0.00 N ATOM 0 H GLN A 5 0.330 8.932 -4.427 1.00 0.00 H new ATOM 0 HA GLN A 5 3.011 9.730 -4.076 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.563 8.486 -2.452 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.597 7.085 -3.504 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.192 6.776 -1.680 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.057 6.895 -3.199 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.909 8.142 -3.069 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.105 9.538 -2.003 1.00 0.00 H new ATOM 77 N CYS A 6 2.650 7.232 -6.225 1.00 0.00 N ATOM 78 CA CYS A 6 3.344 6.456 -7.256 1.00 0.00 C ATOM 79 C CYS A 6 3.711 7.247 -8.519 1.00 0.00 C ATOM 80 O CYS A 6 4.696 6.904 -9.174 1.00 0.00 O ATOM 81 CB CYS A 6 2.459 5.272 -7.653 1.00 0.00 C ATOM 82 SG CYS A 6 2.293 3.945 -6.429 1.00 0.00 S ATOM 0 H CYS A 6 1.662 6.996 -6.134 1.00 0.00 H new ATOM 0 HA CYS A 6 4.290 6.140 -6.815 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.463 5.651 -7.883 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.856 4.841 -8.572 1.00 0.00 H new ATOM 87 N CYS A 7 2.915 8.257 -8.888 1.00 0.00 N ATOM 88 CA CYS A 7 3.038 8.937 -10.186 1.00 0.00 C ATOM 89 C CYS A 7 3.718 10.313 -10.101 1.00 0.00 C ATOM 90 O CYS A 7 4.564 10.622 -10.944 1.00 0.00 O ATOM 91 CB CYS A 7 1.649 9.028 -10.834 1.00 0.00 C ATOM 92 SG CYS A 7 1.650 9.551 -12.572 1.00 0.00 S ATOM 0 H CYS A 7 2.169 8.626 -8.299 1.00 0.00 H new ATOM 0 HA CYS A 7 3.701 8.340 -10.812 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.166 8.053 -10.763 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.041 9.727 -10.260 1.00 0.00 H new ATOM 97 N THR A 8 3.389 11.123 -9.084 1.00 0.00 N ATOM 98 CA THR A 8 3.999 12.449 -8.849 1.00 0.00 C ATOM 99 C THR A 8 5.337 12.313 -8.123 1.00 0.00 C ATOM 100 O THR A 8 6.291 13.017 -8.452 1.00 0.00 O ATOM 101 CB THR A 8 3.027 13.357 -8.077 1.00 0.00 C ATOM 102 OG1 THR A 8 1.796 13.385 -8.775 1.00 0.00 O ATOM 103 CG2 THR A 8 3.537 14.797 -7.978 1.00 0.00 C ATOM 0 H THR A 8 2.683 10.876 -8.390 1.00 0.00 H new ATOM 0 HA THR A 8 4.199 12.915 -9.814 1.00 0.00 H new ATOM 0 HB THR A 8 2.924 12.956 -7.069 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.162 13.958 -8.296 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.818 15.401 -7.425 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.496 14.809 -7.459 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.662 15.209 -8.980 1.00 0.00 H new ATOM 111 N SER A 9 5.424 11.377 -7.184 1.00 0.00 N ATOM 112 CA SER A 9 6.676 10.896 -6.586 1.00 0.00 C ATOM 113 C SER A 9 6.953 9.442 -7.015 1.00 0.00 C ATOM 114 O SER A 9 6.542 9.025 -8.101 1.00 0.00 O ATOM 115 CB SER A 9 6.604 11.099 -5.061 1.00 0.00 C ATOM 116 OG SER A 9 7.869 10.908 -4.437 1.00 0.00 O ATOM 0 H SER A 9 4.600 10.913 -6.802 1.00 0.00 H new ATOM 0 HA SER A 9 7.529 11.470 -6.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.242 12.104 -4.846 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.881 10.402 -4.636 1.00 0.00 H new ATOM 0 HG SER A 9 7.782 11.047 -3.471 1.00 0.00 H new ATOM 122 N ILE A 10 7.671 8.672 -6.197 1.00 0.00 N ATOM 123 CA ILE A 10 7.864 7.222 -6.341 1.00 0.00 C ATOM 124 C ILE A 10 7.097 6.452 -5.257 1.00 0.00 C ATOM 125 O ILE A 10 6.817 6.984 -4.180 1.00 0.00 O ATOM 126 CB ILE A 10 9.370 6.863 -6.312 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.076 7.287 -5.001 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.077 7.425 -7.554 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.498 6.722 -4.867 1.00 0.00 C ATOM 0 H ILE A 10 8.154 9.052 -5.383 1.00 0.00 H new ATOM 0 HA ILE A 10 7.462 6.924 -7.309 1.00 0.00 H new ATOM 0 HB ILE A 10 9.440 5.776 -6.336 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.119 8.375 -4.955 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.479 6.955 -4.151 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.135 7.165 -7.519 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.628 7.000 -8.452 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.971 8.510 -7.574 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.936 7.057 -3.927 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.460 5.633 -4.882 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.109 7.075 -5.698 1.00 0.00 H new ATOM 141 N CYS A 11 6.811 5.171 -5.504 1.00 0.00 N ATOM 142 CA CYS A 11 6.252 4.251 -4.504 1.00 0.00 C ATOM 143 C CYS A 11 6.902 2.866 -4.551 1.00 0.00 C ATOM 144 O CYS A 11 7.441 2.451 -5.581 1.00 0.00 O ATOM 145 CB CYS A 11 4.734 4.136 -4.674 1.00 0.00 C ATOM 146 SG CYS A 11 4.191 3.279 -6.176 1.00 0.00 S ATOM 0 H CYS A 11 6.962 4.736 -6.414 1.00 0.00 H new ATOM 0 HA CYS A 11 6.474 4.673 -3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.326 3.614 -3.809 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.307 5.139 -4.672 1.00 0.00 H new ATOM 151 N SER A 12 6.848 2.142 -3.438 1.00 0.00 N ATOM 152 CA SER A 12 7.301 0.748 -3.330 1.00 0.00 C ATOM 153 C SER A 12 6.169 -0.271 -3.555 1.00 0.00 C ATOM 154 O SER A 12 4.981 0.053 -3.466 1.00 0.00 O ATOM 155 CB SER A 12 7.960 0.516 -1.961 1.00 0.00 C ATOM 156 OG SER A 12 6.998 0.509 -0.916 1.00 0.00 O ATOM 0 H SER A 12 6.480 2.512 -2.561 1.00 0.00 H new ATOM 0 HA SER A 12 8.029 0.587 -4.125 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.496 -0.433 -1.970 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.697 1.297 -1.774 1.00 0.00 H new ATOM 0 HG SER A 12 7.448 0.358 -0.058 1.00 0.00 H new ATOM 162 N LEU A 13 6.530 -1.540 -3.774 1.00 0.00 N ATOM 163 CA LEU A 13 5.570 -2.649 -3.835 1.00 0.00 C ATOM 164 C LEU A 13 4.850 -2.855 -2.493 1.00 0.00 C ATOM 165 O LEU A 13 3.662 -3.170 -2.459 1.00 0.00 O ATOM 166 CB LEU A 13 6.319 -3.927 -4.256 1.00 0.00 C ATOM 167 CG LEU A 13 7.054 -3.853 -5.613 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.680 -5.219 -5.930 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.150 -3.424 -6.775 1.00 0.00 C ATOM 0 H LEU A 13 7.498 -1.828 -3.914 1.00 0.00 H new ATOM 0 HA LEU A 13 4.801 -2.410 -4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.046 -4.172 -3.482 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.605 -4.749 -4.294 1.00 0.00 H new ATOM 0 HG LEU A 13 7.821 -3.085 -5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.199 -5.168 -6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.389 -5.485 -5.146 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.897 -5.975 -5.982 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.732 -3.393 -7.696 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.334 -4.139 -6.884 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.741 -2.435 -6.571 1.00 0.00 H new ATOM 181 N TYR A 14 5.542 -2.614 -1.377 1.00 0.00 N ATOM 182 CA TYR A 14 4.929 -2.604 -0.047 1.00 0.00 C ATOM 183 C TYR A 14 3.885 -1.479 0.119 1.00 0.00 C ATOM 184 O TYR A 14 2.850 -1.680 0.755 1.00 0.00 O ATOM 185 CB TYR A 14 6.027 -2.524 1.018 1.00 0.00 C ATOM 186 CG TYR A 14 5.495 -2.491 2.440 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.030 -3.673 3.046 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.444 -1.273 3.147 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.522 -3.647 4.358 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.930 -1.237 4.456 1.00 0.00 C ATOM 191 CZ TYR A 14 4.472 -2.424 5.066 1.00 0.00 C ATOM 192 OH TYR A 14 3.986 -2.382 6.339 1.00 0.00 O ATOM 0 H TYR A 14 6.543 -2.420 -1.370 1.00 0.00 H new ATOM 0 HA TYR A 14 4.377 -3.535 0.080 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.691 -3.381 0.908 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.627 -1.631 0.843 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.063 -4.605 2.501 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.800 -0.365 2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.172 -4.557 4.822 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.886 -0.301 4.994 1.00 0.00 H new ATOM 0 HH TYR A 14 4.026 -1.462 6.674 1.00 0.00 H new ATOM 202 N GLN A 15 4.112 -0.316 -0.503 1.00 0.00 N ATOM 203 CA GLN A 15 3.146 0.786 -0.533 1.00 0.00 C ATOM 204 C GLN A 15 1.970 0.500 -1.472 1.00 0.00 C ATOM 205 O GLN A 15 0.849 0.881 -1.142 1.00 0.00 O ATOM 206 CB GLN A 15 3.846 2.100 -0.911 1.00 0.00 C ATOM 207 CG GLN A 15 4.682 2.654 0.255 1.00 0.00 C ATOM 208 CD GLN A 15 5.565 3.835 -0.160 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.080 3.898 -1.267 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.775 4.814 0.695 1.00 0.00 N ATOM 0 H GLN A 15 4.978 -0.113 -1.003 1.00 0.00 H new ATOM 0 HA GLN A 15 2.731 0.885 0.470 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.490 1.934 -1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.100 2.838 -1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.015 2.969 1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.311 1.859 0.656 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.354 4.779 1.623 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.359 5.607 0.429 1.00 0.00 H new ATOM 219 N LEU A 16 2.169 -0.227 -2.580 1.00 0.00 N ATOM 220 CA LEU A 16 1.057 -0.790 -3.357 1.00 0.00 C ATOM 221 C LEU A 16 0.197 -1.707 -2.470 1.00 0.00 C ATOM 222 O LEU A 16 -1.020 -1.531 -2.410 1.00 0.00 O ATOM 223 CB LEU A 16 1.572 -1.529 -4.613 1.00 0.00 C ATOM 224 CG LEU A 16 2.266 -0.655 -5.679 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.755 -1.547 -6.825 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.346 0.423 -6.259 1.00 0.00 C ATOM 0 H LEU A 16 3.092 -0.439 -2.959 1.00 0.00 H new ATOM 0 HA LEU A 16 0.427 0.029 -3.704 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.272 -2.301 -4.294 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.729 -2.037 -5.082 1.00 0.00 H new ATOM 0 HG LEU A 16 3.096 -0.151 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.246 -0.933 -7.580 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.462 -2.281 -6.438 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.905 -2.062 -7.273 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.891 1.005 -7.003 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.483 -0.049 -6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.008 1.082 -5.459 1.00 0.00 H new ATOM 238 N GLU A 17 0.826 -2.628 -1.730 1.00 0.00 N ATOM 239 CA GLU A 17 0.131 -3.569 -0.836 1.00 0.00 C ATOM 240 C GLU A 17 -0.610 -2.874 0.327 1.00 0.00 C ATOM 241 O GLU A 17 -1.656 -3.355 0.759 1.00 0.00 O ATOM 242 CB GLU A 17 1.128 -4.610 -0.298 1.00 0.00 C ATOM 243 CG GLU A 17 0.411 -5.888 0.159 1.00 0.00 C ATOM 244 CD GLU A 17 1.337 -6.899 0.856 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.538 -7.001 0.514 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.840 -7.635 1.742 1.00 0.00 O ATOM 0 H GLU A 17 1.839 -2.744 -1.733 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.637 -4.064 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.854 -4.856 -1.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.685 -4.185 0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.396 -5.618 0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.049 -6.366 -0.706 1.00 0.00 H new ATOM 253 N ASN A 18 -0.121 -1.730 0.817 1.00 0.00 N ATOM 254 CA ASN A 18 -0.756 -0.960 1.897 1.00 0.00 C ATOM 255 C ASN A 18 -2.183 -0.484 1.548 1.00 0.00 C ATOM 256 O ASN A 18 -3.020 -0.325 2.436 1.00 0.00 O ATOM 257 CB ASN A 18 0.163 0.224 2.245 1.00 0.00 C ATOM 258 CG ASN A 18 -0.356 1.046 3.420 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.204 0.670 4.576 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.981 2.187 3.170 1.00 0.00 N ATOM 0 H ASN A 18 0.739 -1.305 0.471 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.880 -1.612 2.761 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.159 -0.151 2.481 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.264 0.869 1.372 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.336 2.753 3.940 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.107 2.499 2.207 1.00 0.00 H new ATOM 267 N TYR A 19 -2.473 -0.285 0.257 1.00 0.00 N ATOM 268 CA TYR A 19 -3.790 0.086 -0.276 1.00 0.00 C ATOM 269 C TYR A 19 -4.632 -1.133 -0.726 1.00 0.00 C ATOM 270 O TYR A 19 -5.700 -0.969 -1.315 1.00 0.00 O ATOM 271 CB TYR A 19 -3.576 1.116 -1.396 1.00 0.00 C ATOM 272 CG TYR A 19 -3.254 2.512 -0.892 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.974 2.815 -0.391 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.242 3.516 -0.919 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.667 4.113 0.063 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.944 4.818 -0.470 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.655 5.121 0.023 1.00 0.00 C ATOM 278 OH TYR A 19 -2.371 6.388 0.432 1.00 0.00 O ATOM 0 H TYR A 19 -1.769 -0.382 -0.475 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.386 0.534 0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.764 0.776 -2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.474 1.161 -2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.219 2.044 -0.354 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.232 3.287 -1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.680 4.336 0.440 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.703 5.586 -0.503 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.168 6.950 0.334 1.00 0.00 H new ATOM 288 N CYS A 20 -4.177 -2.358 -0.445 1.00 0.00 N ATOM 289 CA CYS A 20 -4.895 -3.613 -0.698 1.00 0.00 C ATOM 290 C CYS A 20 -5.448 -4.250 0.592 1.00 0.00 C ATOM 291 O CYS A 20 -5.210 -3.762 1.702 1.00 0.00 O ATOM 292 CB CYS A 20 -3.948 -4.572 -1.427 1.00 0.00 C ATOM 293 SG CYS A 20 -3.217 -3.868 -2.923 1.00 0.00 S ATOM 0 H CYS A 20 -3.263 -2.509 -0.018 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.765 -3.399 -1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.149 -4.868 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.494 -5.478 -1.691 1.00 0.00 H new ATOM 352 N ASN B 3 11.274 0.170 -5.689 1.00 0.00 N ATOM 353 CA ASN B 3 10.514 1.423 -5.629 1.00 0.00 C ATOM 354 C ASN B 3 10.706 2.257 -6.906 1.00 0.00 C ATOM 355 O ASN B 3 11.831 2.450 -7.365 1.00 0.00 O ATOM 356 CB ASN B 3 10.821 2.206 -4.336 1.00 0.00 C ATOM 357 CG ASN B 3 12.304 2.314 -3.965 1.00 0.00 C ATOM 358 OD1 ASN B 3 12.715 1.912 -2.883 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.152 2.851 -4.824 1.00 0.00 N ATOM 0 HA ASN B 3 9.453 1.176 -5.587 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.416 3.213 -4.437 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.292 1.731 -3.510 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.140 2.928 -4.584 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.818 3.188 -5.727 1.00 0.00 H new ATOM 366 N GLN B 4 9.601 2.710 -7.502 1.00 0.00 N ATOM 367 CA GLN B 4 9.528 3.139 -8.901 1.00 0.00 C ATOM 368 C GLN B 4 8.529 4.296 -9.078 1.00 0.00 C ATOM 369 O GLN B 4 7.660 4.517 -8.234 1.00 0.00 O ATOM 370 CB GLN B 4 9.071 1.934 -9.757 1.00 0.00 C ATOM 371 CG GLN B 4 10.146 0.856 -9.985 1.00 0.00 C ATOM 372 CD GLN B 4 11.274 1.335 -10.907 1.00 0.00 C ATOM 373 OE1 GLN B 4 12.402 1.573 -10.493 1.00 0.00 O ATOM 374 NE2 GLN B 4 11.018 1.518 -12.188 1.00 0.00 N ATOM 0 H GLN B 4 8.710 2.791 -7.013 1.00 0.00 H new ATOM 0 HA GLN B 4 10.511 3.490 -9.216 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.209 1.471 -9.276 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.735 2.302 -10.726 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.568 0.560 -9.025 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.681 -0.031 -10.416 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.086 1.326 -12.554 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.752 1.851 -12.812 1.00 0.00 H new ATOM 383 N HIS B 5 8.605 4.996 -10.218 1.00 0.00 N ATOM 384 CA HIS B 5 7.481 5.774 -10.741 1.00 0.00 C ATOM 385 C HIS B 5 6.515 4.824 -11.473 1.00 0.00 C ATOM 386 O HIS B 5 6.935 4.024 -12.316 1.00 0.00 O ATOM 387 CB HIS B 5 7.959 6.861 -11.720 1.00 0.00 C ATOM 388 CG HIS B 5 8.802 7.960 -11.125 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.387 8.924 -10.235 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.094 8.258 -11.466 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.408 9.774 -10.037 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.480 9.412 -10.770 1.00 0.00 N ATOM 0 H HIS B 5 9.443 5.037 -10.798 1.00 0.00 H new ATOM 0 HA HIS B 5 6.981 6.264 -9.905 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.531 6.381 -12.514 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.083 7.313 -12.186 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.466 8.983 -9.802 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.711 7.699 -12.154 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.375 10.631 -9.380 1.00 0.00 H new ATOM 400 N LEU B 6 5.220 4.933 -11.172 1.00 0.00 N ATOM 401 CA LEU B 6 4.139 4.120 -11.729 1.00 0.00 C ATOM 402 C LEU B 6 2.889 4.998 -11.891 1.00 0.00 C ATOM 403 O LEU B 6 2.456 5.659 -10.948 1.00 0.00 O ATOM 404 CB LEU B 6 3.862 2.924 -10.791 1.00 0.00 C ATOM 405 CG LEU B 6 4.915 1.800 -10.769 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.594 0.839 -9.616 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.949 1.026 -12.094 1.00 0.00 C ATOM 0 H LEU B 6 4.881 5.623 -10.502 1.00 0.00 H new ATOM 0 HA LEU B 6 4.420 3.729 -12.707 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.752 3.307 -9.776 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.904 2.487 -11.072 1.00 0.00 H new ATOM 0 HG LEU B 6 5.897 2.252 -10.627 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.334 0.039 -9.592 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.617 1.383 -8.672 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.602 0.411 -9.764 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.704 0.242 -12.038 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.973 0.577 -12.278 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.194 1.708 -12.908 1.00 0.00 H new ATOM 419 N CYS B 7 2.294 4.992 -13.086 1.00 0.00 N ATOM 420 CA CYS B 7 1.124 5.799 -13.449 1.00 0.00 C ATOM 421 C CYS B 7 0.119 4.961 -14.254 1.00 0.00 C ATOM 422 O CYS B 7 0.511 4.071 -15.016 1.00 0.00 O ATOM 423 CB CYS B 7 1.579 6.997 -14.299 1.00 0.00 C ATOM 424 SG CYS B 7 2.769 8.156 -13.558 1.00 0.00 S ATOM 0 H CYS B 7 2.623 4.407 -13.854 1.00 0.00 H new ATOM 0 HA CYS B 7 0.641 6.147 -12.536 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.017 6.609 -15.218 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.692 7.563 -14.583 1.00 0.00 H new ATOM 429 N GLY B 8 -1.173 5.258 -14.104 1.00 0.00 N ATOM 430 CA GLY B 8 -2.247 4.801 -14.997 1.00 0.00 C ATOM 431 C GLY B 8 -2.324 3.281 -15.161 1.00 0.00 C ATOM 432 O GLY B 8 -2.359 2.530 -14.188 1.00 0.00 O ATOM 0 H GLY B 8 -1.514 5.839 -13.338 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.201 5.162 -14.614 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.106 5.254 -15.978 1.00 0.00 H new ATOM 436 N SER B 9 -2.349 2.825 -16.411 1.00 0.00 N ATOM 437 CA SER B 9 -2.420 1.403 -16.778 1.00 0.00 C ATOM 438 C SER B 9 -1.274 0.578 -16.170 1.00 0.00 C ATOM 439 O SER B 9 -1.522 -0.488 -15.614 1.00 0.00 O ATOM 440 CB SER B 9 -2.426 1.270 -18.310 1.00 0.00 C ATOM 441 OG SER B 9 -1.352 1.995 -18.908 1.00 0.00 O ATOM 0 H SER B 9 -2.320 3.445 -17.220 1.00 0.00 H new ATOM 0 HA SER B 9 -3.345 1.000 -16.367 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.351 0.218 -18.584 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.375 1.635 -18.703 1.00 0.00 H new ATOM 0 HG SER B 9 -1.386 1.887 -19.881 1.00 0.00 H new ATOM 447 N HIS B 10 -0.034 1.080 -16.182 1.00 0.00 N ATOM 448 CA HIS B 10 1.106 0.399 -15.559 1.00 0.00 C ATOM 449 C HIS B 10 1.050 0.401 -14.019 1.00 0.00 C ATOM 450 O HIS B 10 1.505 -0.558 -13.393 1.00 0.00 O ATOM 451 CB HIS B 10 2.418 0.997 -16.082 1.00 0.00 C ATOM 452 CG HIS B 10 2.689 0.647 -17.527 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.726 -0.620 -18.072 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.963 1.525 -18.541 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.013 -0.502 -19.380 1.00 0.00 C ATOM 456 NE2 HIS B 10 3.173 0.793 -19.717 1.00 0.00 N ATOM 0 H HIS B 10 0.207 1.968 -16.623 1.00 0.00 H new ATOM 0 HA HIS B 10 1.055 -0.651 -15.846 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.385 2.081 -15.976 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.244 0.642 -15.466 1.00 0.00 H new ATOM 0 HD1 HIS B 10 2.564 -1.493 -17.570 1.00 0.00 H new ATOM 0 HD2 HIS B 10 3.009 2.600 -18.450 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.103 -1.331 -20.066 1.00 0.00 H new ATOM 464 N LEU B 11 0.441 1.417 -13.391 1.00 0.00 N ATOM 465 CA LEU B 11 0.142 1.383 -11.953 1.00 0.00 C ATOM 466 C LEU B 11 -0.926 0.330 -11.633 1.00 0.00 C ATOM 467 O LEU B 11 -0.714 -0.477 -10.735 1.00 0.00 O ATOM 468 CB LEU B 11 -0.250 2.785 -11.462 1.00 0.00 C ATOM 469 CG LEU B 11 -0.616 2.851 -9.965 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.504 2.363 -9.040 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.960 4.299 -9.602 1.00 0.00 C ATOM 0 H LEU B 11 0.145 2.274 -13.858 1.00 0.00 H new ATOM 0 HA LEU B 11 1.040 1.084 -11.412 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.577 3.469 -11.653 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.098 3.139 -12.048 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.465 2.184 -9.817 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.178 2.437 -8.003 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.741 1.325 -9.272 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.391 2.979 -9.186 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.220 4.357 -8.545 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.099 4.938 -9.799 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.806 4.634 -10.203 1.00 0.00 H new ATOM 483 N VAL B 12 -2.028 0.291 -12.390 1.00 0.00 N ATOM 484 CA VAL B 12 -3.084 -0.733 -12.233 1.00 0.00 C ATOM 485 C VAL B 12 -2.525 -2.149 -12.461 1.00 0.00 C ATOM 486 O VAL B 12 -2.868 -3.063 -11.718 1.00 0.00 O ATOM 487 CB VAL B 12 -4.297 -0.455 -13.161 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.333 -1.591 -13.153 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.019 0.834 -12.740 1.00 0.00 C ATOM 0 H VAL B 12 -2.219 0.966 -13.131 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.441 -0.674 -11.205 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.882 -0.365 -14.165 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.156 -1.337 -13.821 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.863 -2.514 -13.491 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.715 -1.728 -12.141 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.866 1.010 -13.403 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.376 0.733 -11.715 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.328 1.675 -12.802 1.00 0.00 H new ATOM 499 N GLU B 13 -1.634 -2.322 -13.443 1.00 0.00 N ATOM 500 CA GLU B 13 -0.920 -3.566 -13.732 1.00 0.00 C ATOM 501 C GLU B 13 -0.032 -3.995 -12.554 1.00 0.00 C ATOM 502 O GLU B 13 -0.124 -5.134 -12.094 1.00 0.00 O ATOM 503 CB GLU B 13 -0.084 -3.340 -15.003 1.00 0.00 C ATOM 504 CG GLU B 13 0.746 -4.537 -15.475 1.00 0.00 C ATOM 505 CD GLU B 13 1.458 -4.219 -16.803 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.119 -3.158 -16.913 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.357 -5.035 -17.749 1.00 0.00 O ATOM 0 H GLU B 13 -1.382 -1.568 -14.082 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.634 -4.375 -13.887 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.756 -3.047 -15.810 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.589 -2.501 -14.828 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.483 -4.797 -14.715 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.100 -5.406 -15.602 1.00 0.00 H new ATOM 514 N ALA B 14 0.796 -3.090 -12.024 1.00 0.00 N ATOM 515 CA ALA B 14 1.675 -3.379 -10.883 1.00 0.00 C ATOM 516 C ALA B 14 0.879 -3.706 -9.609 1.00 0.00 C ATOM 517 O ALA B 14 1.158 -4.694 -8.927 1.00 0.00 O ATOM 518 CB ALA B 14 2.612 -2.183 -10.672 1.00 0.00 C ATOM 0 H ALA B 14 0.877 -2.135 -12.373 1.00 0.00 H new ATOM 0 HA ALA B 14 2.264 -4.269 -11.104 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.272 -2.382 -9.827 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.209 -2.026 -11.570 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.022 -1.290 -10.468 1.00 0.00 H new ATOM 524 N LEU B 15 -0.152 -2.914 -9.312 1.00 0.00 N ATOM 525 CA LEU B 15 -1.053 -3.110 -8.177 1.00 0.00 C ATOM 526 C LEU B 15 -1.771 -4.466 -8.264 1.00 0.00 C ATOM 527 O LEU B 15 -1.769 -5.227 -7.299 1.00 0.00 O ATOM 528 CB LEU B 15 -2.006 -1.901 -8.161 1.00 0.00 C ATOM 529 CG LEU B 15 -2.933 -1.794 -6.940 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.173 -1.710 -5.611 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.798 -0.538 -7.094 1.00 0.00 C ATOM 0 H LEU B 15 -0.390 -2.095 -9.871 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.512 -3.153 -7.231 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.409 -0.991 -8.220 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.623 -1.937 -9.059 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.536 -2.701 -6.908 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.885 -1.636 -4.789 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.563 -2.604 -5.484 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.530 -0.830 -5.614 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.463 -0.446 -6.235 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.156 0.341 -7.151 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.391 -0.614 -8.005 1.00 0.00 H new ATOM 543 N TYR B 16 -2.278 -4.840 -9.441 1.00 0.00 N ATOM 544 CA TYR B 16 -2.825 -6.176 -9.716 1.00 0.00 C ATOM 545 C TYR B 16 -1.780 -7.299 -9.560 1.00 0.00 C ATOM 546 O TYR B 16 -2.098 -8.367 -9.041 1.00 0.00 O ATOM 547 CB TYR B 16 -3.438 -6.194 -11.124 1.00 0.00 C ATOM 548 CG TYR B 16 -3.858 -7.577 -11.599 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.022 -8.184 -11.086 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.060 -8.273 -12.531 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.387 -9.482 -11.498 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.419 -9.570 -12.949 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.587 -10.180 -12.431 1.00 0.00 C ATOM 554 OH TYR B 16 -4.944 -11.434 -12.826 1.00 0.00 O ATOM 0 H TYR B 16 -2.322 -4.214 -10.245 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.596 -6.376 -8.972 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.307 -5.537 -11.139 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.715 -5.783 -11.829 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.637 -7.653 -10.375 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.169 -7.809 -12.927 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.279 -9.943 -11.100 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.804 -10.098 -13.663 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.289 -11.773 -13.471 1.00 0.00 H new ATOM 564 N LEU B 17 -0.521 -7.076 -9.948 1.00 0.00 N ATOM 565 CA LEU B 17 0.552 -8.069 -9.785 1.00 0.00 C ATOM 566 C LEU B 17 0.977 -8.263 -8.320 1.00 0.00 C ATOM 567 O LEU B 17 1.383 -9.366 -7.952 1.00 0.00 O ATOM 568 CB LEU B 17 1.747 -7.700 -10.686 1.00 0.00 C ATOM 569 CG LEU B 17 1.512 -7.966 -12.190 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.613 -7.282 -13.010 1.00 0.00 C ATOM 571 CD2 LEU B 17 1.495 -9.470 -12.508 1.00 0.00 C ATOM 0 H LEU B 17 -0.215 -6.206 -10.383 1.00 0.00 H new ATOM 0 HA LEU B 17 0.157 -9.035 -10.100 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.980 -6.644 -10.547 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.621 -8.265 -10.361 1.00 0.00 H new ATOM 0 HG LEU B 17 0.537 -7.557 -12.453 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.447 -7.470 -14.071 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.591 -6.208 -12.824 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.585 -7.681 -12.719 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.327 -9.614 -13.575 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.451 -9.912 -12.228 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.694 -9.952 -11.946 1.00 0.00 H new ATOM 583 N VAL B 18 0.837 -7.238 -7.477 1.00 0.00 N ATOM 584 CA VAL B 18 1.072 -7.336 -6.017 1.00 0.00 C ATOM 585 C VAL B 18 -0.140 -7.945 -5.291 1.00 0.00 C ATOM 586 O VAL B 18 0.038 -8.741 -4.371 1.00 0.00 O ATOM 587 CB VAL B 18 1.442 -5.959 -5.408 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.603 -5.990 -3.877 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.782 -5.450 -5.973 1.00 0.00 C ATOM 0 H VAL B 18 0.556 -6.306 -7.781 1.00 0.00 H new ATOM 0 HA VAL B 18 1.920 -8.005 -5.873 1.00 0.00 H new ATOM 0 HB VAL B 18 0.611 -5.306 -5.673 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.862 -4.994 -3.518 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.667 -6.309 -3.419 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.395 -6.689 -3.609 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.019 -4.483 -5.530 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.572 -6.162 -5.734 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.704 -5.345 -7.055 1.00 0.00 H new ATOM 599 N CYS B 19 -1.368 -7.581 -5.693 1.00 0.00 N ATOM 600 CA CYS B 19 -2.585 -7.772 -4.875 1.00 0.00 C ATOM 601 C CYS B 19 -3.722 -8.572 -5.525 1.00 0.00 C ATOM 602 O CYS B 19 -4.761 -8.755 -4.891 1.00 0.00 O ATOM 603 CB CYS B 19 -3.132 -6.391 -4.493 1.00 0.00 C ATOM 604 SG CYS B 19 -1.991 -5.340 -3.570 1.00 0.00 S ATOM 0 H CYS B 19 -1.550 -7.144 -6.597 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.263 -8.368 -4.021 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.425 -5.869 -5.404 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.036 -6.528 -3.899 1.00 0.00 H new ATOM 609 N GLY B 20 -3.580 -9.031 -6.771 1.00 0.00 N ATOM 610 CA GLY B 20 -4.692 -9.528 -7.604 1.00 0.00 C ATOM 611 C GLY B 20 -5.419 -10.772 -7.076 1.00 0.00 C ATOM 612 O GLY B 20 -6.582 -10.982 -7.419 1.00 0.00 O ATOM 0 H GLY B 20 -2.676 -9.071 -7.242 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.421 -8.726 -7.719 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -4.304 -9.752 -8.598 1.00 0.00 H new ATOM 616 N GLU B 21 -4.776 -11.567 -6.215 1.00 0.00 N ATOM 617 CA GLU B 21 -5.405 -12.697 -5.514 1.00 0.00 C ATOM 618 C GLU B 21 -6.343 -12.248 -4.369 1.00 0.00 C ATOM 619 O GLU B 21 -7.256 -12.991 -3.997 1.00 0.00 O ATOM 620 CB GLU B 21 -4.317 -13.621 -4.936 1.00 0.00 C ATOM 621 CG GLU B 21 -3.448 -14.310 -6.001 1.00 0.00 C ATOM 622 CD GLU B 21 -4.261 -15.270 -6.883 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.607 -16.382 -6.417 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.548 -14.930 -8.056 1.00 0.00 O ATOM 0 H GLU B 21 -3.791 -11.444 -5.980 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.012 -13.225 -6.249 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -3.672 -13.038 -4.278 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -4.793 -14.385 -4.321 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -2.978 -13.553 -6.629 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -2.645 -14.861 -5.511 1.00 0.00 H new ATOM 631 N ARG B 22 -6.130 -11.042 -3.817 1.00 0.00 N ATOM 632 CA ARG B 22 -6.879 -10.466 -2.690 1.00 0.00 C ATOM 633 C ARG B 22 -7.912 -9.414 -3.126 1.00 0.00 C ATOM 634 O ARG B 22 -8.996 -9.338 -2.544 1.00 0.00 O ATOM 635 CB ARG B 22 -5.905 -9.777 -1.724 1.00 0.00 C ATOM 636 CG ARG B 22 -4.677 -10.588 -1.289 1.00 0.00 C ATOM 637 CD ARG B 22 -3.937 -9.769 -0.224 1.00 0.00 C ATOM 638 NE ARG B 22 -2.563 -10.241 0.016 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.631 -9.537 0.649 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.888 -8.385 1.224 1.00 0.00 N ATOM 641 NH2 ARG B 22 -0.390 -9.960 0.714 1.00 0.00 N ATOM 0 H ARG B 22 -5.401 -10.416 -4.159 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.407 -11.295 -2.219 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.556 -8.856 -2.191 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.458 -9.491 -0.829 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -4.979 -11.555 -0.887 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.027 -10.786 -2.141 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.907 -8.724 -0.533 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -4.497 -9.809 0.710 1.00 0.00 H new ATOM 0 HE ARG B 22 -2.311 -11.168 -0.326 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.832 -8.000 1.195 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.144 -7.875 1.700 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.128 -10.842 0.274 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.313 -9.406 1.204 1.00 0.00 H new ATOM 655 N GLY B 23 -7.554 -8.578 -4.108 1.00 0.00 N ATOM 656 CA GLY B 23 -8.260 -7.343 -4.487 1.00 0.00 C ATOM 657 C GLY B 23 -7.587 -6.091 -3.909 1.00 0.00 C ATOM 658 O GLY B 23 -6.999 -6.123 -2.822 1.00 0.00 O ATOM 0 H GLY B 23 -6.731 -8.748 -4.686 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.296 -7.266 -5.574 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.291 -7.394 -4.137 1.00 0.00 H new ATOM 662 N PHE B 24 -7.689 -4.982 -4.648 1.00 0.00 N ATOM 663 CA PHE B 24 -7.040 -3.699 -4.347 1.00 0.00 C ATOM 664 C PHE B 24 -7.985 -2.497 -4.478 1.00 0.00 C ATOM 665 O PHE B 24 -9.072 -2.597 -5.051 1.00 0.00 O ATOM 666 CB PHE B 24 -5.829 -3.542 -5.281 1.00 0.00 C ATOM 667 CG PHE B 24 -6.144 -3.539 -6.767 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.585 -2.362 -7.404 1.00 0.00 C ATOM 669 CD2 PHE B 24 -5.971 -4.715 -7.524 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.843 -2.355 -8.786 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.243 -4.710 -8.903 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.675 -3.531 -9.538 1.00 0.00 C ATOM 0 H PHE B 24 -8.245 -4.950 -5.503 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.726 -3.713 -3.303 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.320 -2.610 -5.034 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.128 -4.352 -5.078 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.726 -1.460 -6.827 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.629 -5.620 -7.044 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.170 -1.447 -9.270 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.120 -5.616 -9.478 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.877 -3.529 -10.599 1.00 0.00 H new ATOM 682 N PHE B 25 -7.528 -1.344 -3.978 1.00 0.00 N ATOM 683 CA PHE B 25 -8.180 -0.041 -4.095 1.00 0.00 C ATOM 684 C PHE B 25 -7.228 0.989 -4.727 1.00 0.00 C ATOM 685 O PHE B 25 -6.016 0.954 -4.515 1.00 0.00 O ATOM 686 CB PHE B 25 -8.645 0.395 -2.699 1.00 0.00 C ATOM 687 CG PHE B 25 -9.685 -0.525 -2.083 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.038 -0.411 -2.458 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.299 -1.515 -1.160 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.999 -1.282 -1.908 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.260 -2.387 -0.614 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.611 -2.270 -0.986 1.00 0.00 C ATOM 0 H PHE B 25 -6.653 -1.295 -3.457 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.046 -0.112 -4.753 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.780 0.445 -2.037 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.056 1.402 -2.762 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.339 0.345 -3.168 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.263 -1.606 -0.870 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.036 -1.191 -2.195 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.959 -3.147 0.092 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.348 -2.937 -0.565 1.00 0.00 H new