USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 301 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= -0.0788 X(o=-0.079,f=-0.46) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.538 K(o=-0.54,f=-4.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -2.09 F(o=-2.9!,f=-2.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0.118 USER MOD Single : B 16 TYR OH : rot 180:sc= -0.198 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.006 3.299 -0.167 1.00 0.00 N ATOM 11 CA ILE A 2 -4.531 3.469 -0.288 1.00 0.00 C ATOM 12 C ILE A 2 -4.211 4.278 -1.546 1.00 0.00 C ATOM 13 O ILE A 2 -3.108 4.752 -1.728 1.00 0.00 O ATOM 14 CB ILE A 2 -3.871 2.094 -0.385 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.403 2.258 -0.784 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.595 1.253 -1.439 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.652 0.952 -0.514 1.00 0.00 C ATOM 0 HA ILE A 2 -4.151 3.996 0.587 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.931 1.595 0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.329 2.521 -1.839 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.951 3.073 -0.220 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.124 0.272 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.641 1.134 -1.155 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.537 1.753 -2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.606 1.068 -0.798 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.715 0.709 0.547 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.099 0.148 -1.098 1.00 0.00 H new ATOM 29 N VAL A 3 -5.167 4.435 -2.418 1.00 0.00 N ATOM 30 CA VAL A 3 -4.919 5.211 -3.665 1.00 0.00 C ATOM 31 C VAL A 3 -4.376 6.592 -3.310 1.00 0.00 C ATOM 32 O VAL A 3 -3.185 6.791 -3.247 1.00 0.00 O ATOM 33 CB VAL A 3 -6.225 5.358 -4.435 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.998 6.227 -5.672 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.710 3.976 -4.862 1.00 0.00 C ATOM 0 H VAL A 3 -6.110 4.059 -2.321 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.189 4.686 -4.281 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.974 5.830 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.934 6.330 -6.221 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.647 7.212 -5.365 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.251 5.759 -6.313 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.645 4.073 -5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.959 3.508 -5.499 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.873 3.358 -3.979 1.00 0.00 H new ATOM 45 N GLU A 4 -5.237 7.548 -3.079 1.00 0.00 N ATOM 46 CA GLU A 4 -4.761 8.916 -2.729 1.00 0.00 C ATOM 47 C GLU A 4 -3.597 8.807 -1.750 1.00 0.00 C ATOM 48 O GLU A 4 -2.648 9.563 -1.814 1.00 0.00 O ATOM 49 CB GLU A 4 -5.907 9.704 -2.091 1.00 0.00 C ATOM 50 CG GLU A 4 -5.827 11.171 -2.516 1.00 0.00 C ATOM 51 CD GLU A 4 -5.792 11.262 -4.043 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.847 11.168 -4.647 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.710 11.423 -4.583 1.00 0.00 O ATOM 0 H GLU A 4 -6.250 7.439 -3.118 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.428 9.434 -3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.865 9.280 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.853 9.627 -1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.685 11.720 -2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.935 11.634 -2.093 1.00 0.00 H new ATOM 60 N GLN A 5 -3.645 7.861 -0.856 1.00 0.00 N ATOM 61 CA GLN A 5 -2.522 7.705 0.100 1.00 0.00 C ATOM 62 C GLN A 5 -1.240 7.494 -0.704 1.00 0.00 C ATOM 63 O GLN A 5 -0.203 8.049 -0.399 1.00 0.00 O ATOM 64 CB GLN A 5 -2.768 6.490 0.997 1.00 0.00 C ATOM 65 CG GLN A 5 -4.013 6.728 1.852 1.00 0.00 C ATOM 66 CD GLN A 5 -3.608 7.383 3.174 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.699 6.926 3.837 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.248 8.442 3.587 1.00 0.00 N ATOM 0 H GLN A 5 -4.409 7.194 -0.748 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.437 8.592 0.727 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.898 5.596 0.388 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.903 6.316 1.637 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.717 7.367 1.318 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.522 5.783 2.043 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.012 8.826 3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.985 8.886 4.467 1.00 0.00 H new ATOM 77 N CYS A 6 -1.307 6.694 -1.735 1.00 0.00 N ATOM 78 CA CYS A 6 -0.095 6.446 -2.564 1.00 0.00 C ATOM 79 C CYS A 6 -0.213 7.177 -3.909 1.00 0.00 C ATOM 80 O CYS A 6 0.656 7.074 -4.751 1.00 0.00 O ATOM 81 CB CYS A 6 0.049 4.944 -2.814 1.00 0.00 C ATOM 82 SG CYS A 6 0.292 4.091 -1.236 1.00 0.00 S ATOM 0 H CYS A 6 -2.148 6.203 -2.037 1.00 0.00 H new ATOM 0 HA CYS A 6 0.781 6.819 -2.033 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.841 4.561 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.894 4.754 -3.476 1.00 0.00 H new ATOM 87 N CYS A 7 -1.278 7.907 -4.128 1.00 0.00 N ATOM 88 CA CYS A 7 -1.428 8.620 -5.427 1.00 0.00 C ATOM 89 C CYS A 7 -1.141 10.108 -5.227 1.00 0.00 C ATOM 90 O CYS A 7 -0.283 10.677 -5.870 1.00 0.00 O ATOM 91 CB CYS A 7 -2.857 8.440 -5.943 1.00 0.00 C ATOM 92 SG CYS A 7 -2.933 8.928 -7.684 1.00 0.00 S ATOM 0 H CYS A 7 -2.044 8.038 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.725 8.209 -6.152 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.168 7.401 -5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.547 9.044 -5.354 1.00 0.00 H new ATOM 97 N THR A 8 -1.851 10.740 -4.335 1.00 0.00 N ATOM 98 CA THR A 8 -1.616 12.188 -4.090 1.00 0.00 C ATOM 99 C THR A 8 -0.145 12.408 -3.733 1.00 0.00 C ATOM 100 O THR A 8 0.371 13.503 -3.819 1.00 0.00 O ATOM 101 CB THR A 8 -2.506 12.653 -2.938 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.524 14.073 -2.894 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.963 12.105 -1.620 1.00 0.00 C ATOM 0 H THR A 8 -2.583 10.316 -3.766 1.00 0.00 H new ATOM 0 HA THR A 8 -1.857 12.760 -4.986 1.00 0.00 H new ATOM 0 HB THR A 8 -3.520 12.284 -3.092 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.096 14.370 -2.156 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.598 12.437 -0.799 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.955 11.016 -1.655 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.948 12.471 -1.464 1.00 0.00 H new ATOM 111 N SER A 9 0.533 11.365 -3.340 1.00 0.00 N ATOM 112 CA SER A 9 1.973 11.496 -2.981 1.00 0.00 C ATOM 113 C SER A 9 2.673 10.155 -3.209 1.00 0.00 C ATOM 114 O SER A 9 2.060 9.187 -3.616 1.00 0.00 O ATOM 115 CB SER A 9 2.102 11.896 -1.511 1.00 0.00 C ATOM 116 OG SER A 9 3.249 12.720 -1.346 1.00 0.00 O ATOM 0 H SER A 9 0.150 10.424 -3.252 1.00 0.00 H new ATOM 0 HA SER A 9 2.436 12.262 -3.604 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.208 12.429 -1.188 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.186 11.007 -0.886 1.00 0.00 H new ATOM 0 HG SER A 9 3.333 12.979 -0.405 1.00 0.00 H new ATOM 122 N ILE A 10 3.950 10.085 -2.954 1.00 0.00 N ATOM 123 CA ILE A 10 4.680 8.804 -3.161 1.00 0.00 C ATOM 124 C ILE A 10 4.425 7.869 -1.978 1.00 0.00 C ATOM 125 O ILE A 10 4.029 8.295 -0.910 1.00 0.00 O ATOM 126 CB ILE A 10 6.177 9.086 -3.277 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.456 9.797 -4.603 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.952 7.768 -3.231 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.936 10.166 -4.682 1.00 0.00 C ATOM 0 H ILE A 10 4.519 10.859 -2.611 1.00 0.00 H new ATOM 0 HA ILE A 10 4.327 8.330 -4.077 1.00 0.00 H new ATOM 0 HB ILE A 10 6.494 9.720 -2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.186 9.151 -5.438 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.842 10.694 -4.683 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.020 7.971 -3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.751 7.261 -2.287 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.638 7.132 -4.059 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.135 10.672 -5.627 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.191 10.828 -3.855 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.540 9.261 -4.621 1.00 0.00 H new ATOM 141 N CYS A 11 4.646 6.596 -2.160 1.00 0.00 N ATOM 142 CA CYS A 11 4.413 5.629 -1.049 1.00 0.00 C ATOM 143 C CYS A 11 5.678 4.797 -0.822 1.00 0.00 C ATOM 144 O CYS A 11 6.752 5.146 -1.270 1.00 0.00 O ATOM 145 CB CYS A 11 3.252 4.702 -1.415 1.00 0.00 C ATOM 146 SG CYS A 11 1.825 5.079 -0.366 1.00 0.00 S ATOM 0 H CYS A 11 4.978 6.183 -3.031 1.00 0.00 H new ATOM 0 HA CYS A 11 4.169 6.175 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.989 4.829 -2.465 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.548 3.661 -1.284 1.00 0.00 H new ATOM 151 N SER A 12 5.556 3.698 -0.129 1.00 0.00 N ATOM 152 CA SER A 12 6.747 2.841 0.129 1.00 0.00 C ATOM 153 C SER A 12 6.289 1.415 0.436 1.00 0.00 C ATOM 154 O SER A 12 5.336 1.201 1.158 1.00 0.00 O ATOM 155 CB SER A 12 7.525 3.394 1.324 1.00 0.00 C ATOM 156 OG SER A 12 8.685 2.599 1.537 1.00 0.00 O ATOM 0 H SER A 12 4.682 3.356 0.270 1.00 0.00 H new ATOM 0 HA SER A 12 7.390 2.837 -0.751 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.809 4.430 1.140 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.898 3.389 2.215 1.00 0.00 H new ATOM 0 HG SER A 12 9.187 2.951 2.301 1.00 0.00 H new ATOM 162 N LEU A 13 6.958 0.437 -0.109 1.00 0.00 N ATOM 163 CA LEU A 13 6.558 -0.973 0.151 1.00 0.00 C ATOM 164 C LEU A 13 6.264 -1.145 1.641 1.00 0.00 C ATOM 165 O LEU A 13 5.407 -1.914 2.031 1.00 0.00 O ATOM 166 CB LEU A 13 7.690 -1.922 -0.255 1.00 0.00 C ATOM 167 CG LEU A 13 8.347 -1.425 -1.544 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.619 -0.647 -1.202 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.706 -2.622 -2.425 1.00 0.00 C ATOM 0 H LEU A 13 7.764 0.554 -0.723 1.00 0.00 H new ATOM 0 HA LEU A 13 5.668 -1.208 -0.433 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.431 -1.981 0.542 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.298 -2.929 -0.401 1.00 0.00 H new ATOM 0 HG LEU A 13 7.654 -0.773 -2.077 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.087 -0.293 -2.121 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.366 0.206 -0.572 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.312 -1.299 -0.670 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.174 -2.270 -3.344 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.399 -3.272 -1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.801 -3.179 -2.669 1.00 0.00 H new ATOM 181 N TYR A 14 6.971 -0.435 2.477 1.00 0.00 N ATOM 182 CA TYR A 14 6.738 -0.556 3.940 1.00 0.00 C ATOM 183 C TYR A 14 5.246 -0.402 4.238 1.00 0.00 C ATOM 184 O TYR A 14 4.604 -1.309 4.730 1.00 0.00 O ATOM 185 CB TYR A 14 7.520 0.535 4.675 1.00 0.00 C ATOM 186 CG TYR A 14 8.781 -0.079 5.300 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.690 -0.875 6.464 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.049 0.137 4.719 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.843 -1.436 7.029 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.195 -0.428 5.293 1.00 0.00 C ATOM 191 CZ TYR A 14 11.092 -1.210 6.444 1.00 0.00 C ATOM 192 OH TYR A 14 12.225 -1.765 7.006 1.00 0.00 O ATOM 0 H TYR A 14 7.701 0.224 2.207 1.00 0.00 H new ATOM 0 HA TYR A 14 7.075 -1.536 4.278 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.794 1.331 3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.899 0.985 5.449 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.727 -1.052 6.920 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.136 0.741 3.828 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.766 -2.044 7.918 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.162 -0.258 4.843 1.00 0.00 H new ATOM 0 HH TYR A 14 13.010 -1.512 6.477 1.00 0.00 H new ATOM 202 N GLN A 15 4.687 0.740 3.942 1.00 0.00 N ATOM 203 CA GLN A 15 3.236 0.953 4.211 1.00 0.00 C ATOM 204 C GLN A 15 2.411 -0.012 3.357 1.00 0.00 C ATOM 205 O GLN A 15 1.399 -0.527 3.789 1.00 0.00 O ATOM 206 CB GLN A 15 2.859 2.394 3.863 1.00 0.00 C ATOM 207 CG GLN A 15 3.785 3.357 4.608 1.00 0.00 C ATOM 208 CD GLN A 15 2.966 4.513 5.185 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.875 5.566 4.588 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.363 4.360 6.333 1.00 0.00 N ATOM 0 H GLN A 15 5.172 1.535 3.526 1.00 0.00 H new ATOM 0 HA GLN A 15 3.031 0.769 5.266 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.940 2.553 2.788 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.821 2.586 4.136 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.305 2.831 5.409 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.548 3.741 3.931 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.439 3.475 6.835 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.816 5.125 6.728 1.00 0.00 H new ATOM 219 N LEU A 16 2.832 -0.262 2.147 1.00 0.00 N ATOM 220 CA LEU A 16 2.065 -1.193 1.274 1.00 0.00 C ATOM 221 C LEU A 16 2.103 -2.594 1.870 1.00 0.00 C ATOM 222 O LEU A 16 1.130 -3.320 1.841 1.00 0.00 O ATOM 223 CB LEU A 16 2.689 -1.227 -0.121 1.00 0.00 C ATOM 224 CG LEU A 16 2.859 0.193 -0.679 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.707 0.161 -2.199 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.810 1.140 -0.083 1.00 0.00 C ATOM 0 H LEU A 16 3.671 0.137 1.727 1.00 0.00 H new ATOM 0 HA LEU A 16 1.033 -0.848 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.658 -1.724 -0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.060 -1.813 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 16 3.850 0.557 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.827 1.168 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.468 -0.492 -2.627 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.718 -0.216 -2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.949 2.141 -0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.812 0.781 -0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.923 1.172 1.001 1.00 0.00 H new ATOM 238 N GLU A 17 3.218 -2.976 2.414 1.00 0.00 N ATOM 239 CA GLU A 17 3.316 -4.330 3.017 1.00 0.00 C ATOM 240 C GLU A 17 2.137 -4.524 3.962 1.00 0.00 C ATOM 241 O GLU A 17 1.718 -5.629 4.241 1.00 0.00 O ATOM 242 CB GLU A 17 4.631 -4.460 3.790 1.00 0.00 C ATOM 243 CG GLU A 17 5.738 -4.925 2.842 1.00 0.00 C ATOM 244 CD GLU A 17 6.546 -6.040 3.507 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.850 -5.905 4.681 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.849 -7.010 2.832 1.00 0.00 O ATOM 0 H GLU A 17 4.066 -2.411 2.468 1.00 0.00 H new ATOM 0 HA GLU A 17 3.295 -5.090 2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.899 -3.502 4.236 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.515 -5.172 4.608 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.305 -5.283 1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.391 -4.089 2.591 1.00 0.00 H new ATOM 253 N ASN A 18 1.592 -3.445 4.447 1.00 0.00 N ATOM 254 CA ASN A 18 0.429 -3.544 5.365 1.00 0.00 C ATOM 255 C ASN A 18 -0.797 -3.976 4.565 1.00 0.00 C ATOM 256 O ASN A 18 -1.756 -4.488 5.107 1.00 0.00 O ATOM 257 CB ASN A 18 0.170 -2.182 6.012 1.00 0.00 C ATOM 258 CG ASN A 18 1.397 -1.759 6.821 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.469 -2.305 6.650 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.286 -0.802 7.702 1.00 0.00 N ATOM 0 H ASN A 18 1.905 -2.495 4.245 1.00 0.00 H new ATOM 0 HA ASN A 18 0.635 -4.276 6.146 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.047 -1.439 5.245 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.705 -2.236 6.660 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.099 -0.513 8.246 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.386 -0.343 7.846 1.00 0.00 H new ATOM 267 N TYR A 19 -0.774 -3.773 3.274 1.00 0.00 N ATOM 268 CA TYR A 19 -1.942 -4.178 2.446 1.00 0.00 C ATOM 269 C TYR A 19 -1.739 -5.603 1.932 1.00 0.00 C ATOM 270 O TYR A 19 -2.688 -6.287 1.606 1.00 0.00 O ATOM 271 CB TYR A 19 -2.082 -3.237 1.251 1.00 0.00 C ATOM 272 CG TYR A 19 -2.427 -1.828 1.745 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.418 -0.970 2.228 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.760 -1.369 1.717 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.739 0.318 2.670 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.072 -0.080 2.162 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.063 0.763 2.637 1.00 0.00 C ATOM 278 OH TYR A 19 -3.374 2.035 3.074 1.00 0.00 O ATOM 0 H TYR A 19 -0.001 -3.347 2.762 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.842 -4.130 3.059 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.153 -3.216 0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.861 -3.599 0.579 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.393 -1.308 2.257 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.544 -2.016 1.350 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.961 0.970 3.038 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.095 0.265 2.139 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.338 2.186 2.983 1.00 0.00 H new ATOM 288 N CYS A 20 -0.516 -6.058 1.844 1.00 0.00 N ATOM 289 CA CYS A 20 -0.288 -7.438 1.338 1.00 0.00 C ATOM 290 C CYS A 20 -1.283 -8.388 2.001 1.00 0.00 C ATOM 291 O CYS A 20 -1.137 -8.760 3.148 1.00 0.00 O ATOM 292 CB CYS A 20 1.132 -7.912 1.643 1.00 0.00 C ATOM 293 SG CYS A 20 1.259 -9.612 1.075 1.00 0.00 S ATOM 0 H CYS A 20 0.324 -5.538 2.098 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.426 -7.433 0.257 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.864 -7.282 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.338 -7.847 2.711 1.00 0.00 H new ATOM 366 N GLN B 4 7.654 6.101 -5.967 1.00 0.00 N ATOM 367 CA GLN B 4 7.005 7.186 -6.756 1.00 0.00 C ATOM 368 C GLN B 4 5.499 7.168 -6.495 1.00 0.00 C ATOM 369 O GLN B 4 5.050 6.829 -5.419 1.00 0.00 O ATOM 370 CB GLN B 4 7.269 6.959 -8.246 1.00 0.00 C ATOM 371 CG GLN B 4 8.769 6.761 -8.475 1.00 0.00 C ATOM 372 CD GLN B 4 9.025 6.479 -9.955 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.393 7.364 -10.701 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.846 5.271 -10.417 1.00 0.00 N ATOM 0 HA GLN B 4 7.415 8.151 -6.459 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.719 6.085 -8.595 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.912 7.812 -8.823 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.316 7.651 -8.163 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.134 5.933 -7.867 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.537 4.527 -9.792 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.015 5.072 -11.403 1.00 0.00 H new ATOM 383 N HIS B 5 4.712 7.530 -7.472 1.00 0.00 N ATOM 384 CA HIS B 5 3.235 7.531 -7.274 1.00 0.00 C ATOM 385 C HIS B 5 2.678 6.141 -7.587 1.00 0.00 C ATOM 386 O HIS B 5 3.218 5.414 -8.397 1.00 0.00 O ATOM 387 CB HIS B 5 2.593 8.561 -8.207 1.00 0.00 C ATOM 388 CG HIS B 5 2.583 9.905 -7.536 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.655 10.910 -7.546 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 3.632 10.320 -6.742 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 2.116 11.947 -6.763 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 3.316 11.545 -6.298 1.00 0.00 N flip ATOM 0 H HIS B 5 5.027 7.824 -8.396 1.00 0.00 H new ATOM 0 HA HIS B 5 3.008 7.789 -6.240 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.147 8.614 -9.144 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.576 8.259 -8.455 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.532 9.766 -6.521 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.620 12.885 -6.564 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.910 12.103 -5.685 1.00 0.00 H new ATOM 400 N LEU B 6 1.605 5.765 -6.947 1.00 0.00 N ATOM 401 CA LEU B 6 1.019 4.420 -7.201 1.00 0.00 C ATOM 402 C LEU B 6 -0.471 4.561 -7.512 1.00 0.00 C ATOM 403 O LEU B 6 -1.320 4.242 -6.703 1.00 0.00 O ATOM 404 CB LEU B 6 1.206 3.538 -5.963 1.00 0.00 C ATOM 405 CG LEU B 6 2.697 3.384 -5.652 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.447 2.963 -6.917 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.259 4.713 -5.148 1.00 0.00 C ATOM 0 H LEU B 6 1.109 6.332 -6.259 1.00 0.00 H new ATOM 0 HA LEU B 6 1.522 3.960 -8.051 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.692 3.980 -5.110 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.758 2.559 -6.133 1.00 0.00 H new ATOM 0 HG LEU B 6 2.824 2.622 -4.884 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.508 2.854 -6.692 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.053 2.012 -7.274 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.316 3.723 -7.688 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.320 4.599 -4.928 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.127 5.478 -5.914 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.731 5.012 -4.243 1.00 0.00 H new ATOM 419 N CYS B 7 -0.793 5.036 -8.683 1.00 0.00 N ATOM 420 CA CYS B 7 -2.224 5.197 -9.056 1.00 0.00 C ATOM 421 C CYS B 7 -2.579 4.185 -10.148 1.00 0.00 C ATOM 422 O CYS B 7 -1.739 3.773 -10.923 1.00 0.00 O ATOM 423 CB CYS B 7 -2.460 6.616 -9.579 1.00 0.00 C ATOM 424 SG CYS B 7 -1.519 7.793 -8.575 1.00 0.00 S ATOM 0 H CYS B 7 -0.124 5.320 -9.399 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.851 5.025 -8.181 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.154 6.686 -10.623 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.522 6.857 -9.541 1.00 0.00 H new ATOM 429 N GLY B 8 -3.817 3.780 -10.215 1.00 0.00 N ATOM 430 CA GLY B 8 -4.221 2.795 -11.258 1.00 0.00 C ATOM 431 C GLY B 8 -3.388 1.519 -11.110 1.00 0.00 C ATOM 432 O GLY B 8 -3.437 0.848 -10.098 1.00 0.00 O ATOM 0 H GLY B 8 -4.565 4.088 -9.594 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.281 2.562 -11.161 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.078 3.222 -12.251 1.00 0.00 H new ATOM 436 N SER B 9 -2.625 1.178 -12.112 1.00 0.00 N ATOM 437 CA SER B 9 -1.795 -0.056 -12.026 1.00 0.00 C ATOM 438 C SER B 9 -0.680 0.147 -11.000 1.00 0.00 C ATOM 439 O SER B 9 -0.470 -0.674 -10.130 1.00 0.00 O ATOM 440 CB SER B 9 -1.179 -0.359 -13.390 1.00 0.00 C ATOM 441 OG SER B 9 -1.781 0.472 -14.373 1.00 0.00 O ATOM 0 H SER B 9 -2.541 1.699 -12.985 1.00 0.00 H new ATOM 0 HA SER B 9 -2.425 -0.891 -11.720 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.103 -0.187 -13.362 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.328 -1.408 -13.644 1.00 0.00 H new ATOM 0 HG SER B 9 -1.386 0.281 -15.249 1.00 0.00 H new ATOM 447 N ASP B 10 0.035 1.237 -11.088 1.00 0.00 N ATOM 448 CA ASP B 10 1.128 1.481 -10.106 1.00 0.00 C ATOM 449 C ASP B 10 0.601 1.185 -8.703 1.00 0.00 C ATOM 450 O ASP B 10 1.345 0.849 -7.804 1.00 0.00 O ATOM 451 CB ASP B 10 1.579 2.942 -10.187 1.00 0.00 C ATOM 452 CG ASP B 10 2.065 3.250 -11.604 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.240 3.049 -11.863 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.254 3.681 -12.407 1.00 0.00 O ATOM 0 H ASP B 10 -0.090 1.964 -11.793 1.00 0.00 H new ATOM 0 HA ASP B 10 1.977 0.835 -10.329 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.754 3.603 -9.923 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.378 3.127 -9.469 1.00 0.00 H new ATOM 459 N LEU B 11 -0.683 1.306 -8.516 1.00 0.00 N ATOM 460 CA LEU B 11 -1.277 1.032 -7.181 1.00 0.00 C ATOM 461 C LEU B 11 -1.308 -0.477 -6.944 1.00 0.00 C ATOM 462 O LEU B 11 -1.080 -0.945 -5.847 1.00 0.00 O ATOM 463 CB LEU B 11 -2.698 1.603 -7.143 1.00 0.00 C ATOM 464 CG LEU B 11 -3.258 1.590 -5.713 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.161 1.908 -4.696 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.347 2.652 -5.601 1.00 0.00 C ATOM 0 H LEU B 11 -1.350 1.585 -9.236 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.680 1.501 -6.399 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.694 2.623 -7.527 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.346 1.019 -7.797 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.658 0.598 -5.504 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.582 1.893 -3.691 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.369 1.162 -4.769 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.749 2.896 -4.902 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.752 2.652 -4.589 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.924 3.632 -5.822 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.144 2.432 -6.311 1.00 0.00 H new ATOM 478 N VAL B 12 -1.570 -1.249 -7.965 1.00 0.00 N ATOM 479 CA VAL B 12 -1.586 -2.726 -7.776 1.00 0.00 C ATOM 480 C VAL B 12 -0.172 -3.257 -8.001 1.00 0.00 C ATOM 481 O VAL B 12 0.271 -4.169 -7.334 1.00 0.00 O ATOM 482 CB VAL B 12 -2.551 -3.375 -8.773 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.811 -2.523 -8.885 1.00 0.00 C ATOM 484 CG2 VAL B 12 -1.890 -3.479 -10.150 1.00 0.00 C ATOM 0 H VAL B 12 -1.771 -0.924 -8.911 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.921 -2.966 -6.767 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.808 -4.374 -8.421 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.499 -2.983 -9.594 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.290 -2.452 -7.908 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.545 -1.525 -9.233 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.583 -3.942 -10.852 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.627 -2.482 -10.503 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.989 -4.087 -10.076 1.00 0.00 H new ATOM 494 N GLU B 13 0.548 -2.679 -8.925 1.00 0.00 N ATOM 495 CA GLU B 13 1.938 -3.146 -9.165 1.00 0.00 C ATOM 496 C GLU B 13 2.669 -3.074 -7.837 1.00 0.00 C ATOM 497 O GLU B 13 3.399 -3.968 -7.456 1.00 0.00 O ATOM 498 CB GLU B 13 2.625 -2.244 -10.190 1.00 0.00 C ATOM 499 CG GLU B 13 1.926 -2.383 -11.544 1.00 0.00 C ATOM 500 CD GLU B 13 2.879 -1.951 -12.659 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.035 -2.336 -12.606 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.437 -1.241 -13.547 1.00 0.00 O ATOM 0 H GLU B 13 0.235 -1.910 -9.518 1.00 0.00 H new ATOM 0 HA GLU B 13 1.943 -4.163 -9.556 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.592 -1.207 -9.857 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.676 -2.516 -10.282 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.613 -3.416 -11.699 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.025 -1.770 -11.564 1.00 0.00 H new ATOM 509 N ALA B 14 2.431 -2.025 -7.108 1.00 0.00 N ATOM 510 CA ALA B 14 3.054 -1.887 -5.772 1.00 0.00 C ATOM 511 C ALA B 14 2.452 -2.974 -4.893 1.00 0.00 C ATOM 512 O ALA B 14 3.132 -3.860 -4.420 1.00 0.00 O ATOM 513 CB ALA B 14 2.723 -0.507 -5.197 1.00 0.00 C ATOM 0 H ALA B 14 1.826 -1.252 -7.385 1.00 0.00 H new ATOM 0 HA ALA B 14 4.138 -1.986 -5.825 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.181 -0.403 -4.213 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.110 0.266 -5.861 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.642 -0.400 -5.107 1.00 0.00 H new ATOM 519 N LEU B 15 1.159 -2.939 -4.719 1.00 0.00 N ATOM 520 CA LEU B 15 0.481 -3.991 -3.914 1.00 0.00 C ATOM 521 C LEU B 15 0.983 -5.356 -4.398 1.00 0.00 C ATOM 522 O LEU B 15 0.943 -6.343 -3.689 1.00 0.00 O ATOM 523 CB LEU B 15 -1.033 -3.914 -4.156 1.00 0.00 C ATOM 524 CG LEU B 15 -1.718 -3.031 -3.106 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.255 -3.426 -1.719 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.365 -1.568 -3.331 1.00 0.00 C ATOM 0 H LEU B 15 0.542 -2.223 -5.102 1.00 0.00 H new ATOM 0 HA LEU B 15 0.693 -3.852 -2.854 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.225 -3.515 -5.152 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.460 -4.916 -4.127 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.796 -3.168 -3.197 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.746 -2.795 -0.978 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.511 -4.469 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.175 -3.299 -1.646 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.859 -0.954 -2.578 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.286 -1.438 -3.254 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.697 -1.262 -4.323 1.00 0.00 H new ATOM 538 N TYR B 16 1.436 -5.411 -5.621 1.00 0.00 N ATOM 539 CA TYR B 16 1.926 -6.692 -6.198 1.00 0.00 C ATOM 540 C TYR B 16 3.370 -6.959 -5.753 1.00 0.00 C ATOM 541 O TYR B 16 3.709 -8.050 -5.340 1.00 0.00 O ATOM 542 CB TYR B 16 1.883 -6.587 -7.725 1.00 0.00 C ATOM 543 CG TYR B 16 0.709 -7.413 -8.264 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.663 -8.810 -8.061 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.341 -6.790 -8.970 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.411 -9.560 -8.559 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.410 -7.548 -9.461 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.444 -8.930 -9.257 1.00 0.00 C ATOM 549 OH TYR B 16 -2.499 -9.674 -9.744 1.00 0.00 O ATOM 0 H TYR B 16 1.487 -4.611 -6.252 1.00 0.00 H new ATOM 0 HA TYR B 16 1.294 -7.510 -5.852 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.776 -5.545 -8.025 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.820 -6.946 -8.151 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.458 -9.302 -7.520 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.320 -5.723 -9.133 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.440 -10.628 -8.403 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.211 -7.063 -9.999 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.132 -9.083 -10.203 1.00 0.00 H new ATOM 559 N LEU B 17 4.225 -5.978 -5.852 1.00 0.00 N ATOM 560 CA LEU B 17 5.649 -6.181 -5.459 1.00 0.00 C ATOM 561 C LEU B 17 5.779 -6.211 -3.927 1.00 0.00 C ATOM 562 O LEU B 17 6.792 -6.617 -3.393 1.00 0.00 O ATOM 563 CB LEU B 17 6.494 -5.048 -6.080 1.00 0.00 C ATOM 564 CG LEU B 17 7.330 -4.320 -5.020 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.354 -3.423 -5.715 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.410 -3.463 -4.149 1.00 0.00 C ATOM 0 H LEU B 17 3.998 -5.042 -6.189 1.00 0.00 H new ATOM 0 HA LEU B 17 6.013 -7.139 -5.831 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.153 -5.462 -6.843 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.837 -4.335 -6.579 1.00 0.00 H new ATOM 0 HG LEU B 17 7.846 -5.049 -4.395 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.951 -2.903 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.007 -4.032 -6.340 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.836 -2.693 -6.336 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.002 -2.945 -3.395 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.896 -2.732 -4.773 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.675 -4.101 -3.658 1.00 0.00 H new ATOM 578 N VAL B 18 4.771 -5.790 -3.218 1.00 0.00 N ATOM 579 CA VAL B 18 4.858 -5.801 -1.728 1.00 0.00 C ATOM 580 C VAL B 18 4.549 -7.205 -1.216 1.00 0.00 C ATOM 581 O VAL B 18 5.225 -7.739 -0.359 1.00 0.00 O ATOM 582 CB VAL B 18 3.841 -4.814 -1.149 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.840 -3.535 -1.988 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.447 -5.452 -1.173 1.00 0.00 C ATOM 0 H VAL B 18 3.893 -5.440 -3.601 1.00 0.00 H new ATOM 0 HA VAL B 18 5.862 -5.510 -1.419 1.00 0.00 H new ATOM 0 HB VAL B 18 4.109 -4.569 -0.121 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.116 -2.831 -1.577 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.833 -3.087 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.570 -3.775 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.720 -4.752 -0.761 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.176 -5.695 -2.200 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.453 -6.363 -0.574 1.00 0.00 H new ATOM 594 N CYS B 19 3.523 -7.794 -1.745 1.00 0.00 N ATOM 595 CA CYS B 19 3.133 -9.157 -1.318 1.00 0.00 C ATOM 596 C CYS B 19 4.174 -10.163 -1.800 1.00 0.00 C ATOM 597 O CYS B 19 4.747 -10.907 -1.029 1.00 0.00 O ATOM 598 CB CYS B 19 1.775 -9.508 -1.942 1.00 0.00 C ATOM 599 SG CYS B 19 0.416 -9.473 -0.748 1.00 0.00 S ATOM 0 H CYS B 19 2.929 -7.383 -2.466 1.00 0.00 H new ATOM 0 HA CYS B 19 3.067 -9.192 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.560 -8.807 -2.749 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.833 -10.500 -2.389 1.00 0.00 H new ATOM 604 N GLY B 20 4.403 -10.194 -3.075 1.00 0.00 N ATOM 605 CA GLY B 20 5.388 -11.156 -3.640 1.00 0.00 C ATOM 606 C GLY B 20 4.632 -12.296 -4.324 1.00 0.00 C ATOM 607 O GLY B 20 4.986 -13.452 -4.205 1.00 0.00 O ATOM 0 H GLY B 20 3.948 -9.590 -3.760 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.039 -10.653 -4.355 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.027 -11.549 -2.849 1.00 0.00 H new ATOM 626 N ARG B 22 0.368 -12.844 -5.787 1.00 0.00 N ATOM 627 CA ARG B 22 -0.919 -12.281 -6.291 1.00 0.00 C ATOM 628 C ARG B 22 -1.936 -12.221 -5.151 1.00 0.00 C ATOM 629 O ARG B 22 -3.116 -12.026 -5.368 1.00 0.00 O ATOM 630 CB ARG B 22 -1.465 -13.174 -7.407 1.00 0.00 C ATOM 631 CG ARG B 22 -0.301 -13.812 -8.167 1.00 0.00 C ATOM 632 CD ARG B 22 -0.778 -14.266 -9.547 1.00 0.00 C ATOM 633 NE ARG B 22 -0.166 -15.584 -9.876 1.00 0.00 N ATOM 634 CZ ARG B 22 1.130 -15.693 -9.985 1.00 0.00 C ATOM 635 NH1 ARG B 22 1.761 -15.054 -10.933 1.00 0.00 N ATOM 636 NH2 ARG B 22 1.795 -16.440 -9.148 1.00 0.00 N ATOM 0 HA ARG B 22 -0.745 -11.277 -6.677 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -2.106 -13.948 -6.986 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.080 -12.587 -8.089 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.515 -13.097 -8.270 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.089 -14.662 -7.608 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.865 -14.345 -9.560 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.503 -13.527 -10.300 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.760 -16.401 -10.016 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.241 -14.470 -11.588 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.774 -15.139 -11.019 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.302 -16.939 -8.408 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.808 -16.525 -9.234 1.00 0.00 H new ATOM 650 N GLY B 23 -1.491 -12.388 -3.939 1.00 0.00 N ATOM 651 CA GLY B 23 -2.435 -12.343 -2.785 1.00 0.00 C ATOM 652 C GLY B 23 -2.585 -10.899 -2.300 1.00 0.00 C ATOM 653 O GLY B 23 -2.059 -10.524 -1.272 1.00 0.00 O ATOM 0 H GLY B 23 -0.515 -12.554 -3.695 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.406 -12.741 -3.081 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.066 -12.973 -1.975 1.00 0.00 H new ATOM 657 N PHE B 24 -3.300 -10.087 -3.031 1.00 0.00 N ATOM 658 CA PHE B 24 -3.482 -8.671 -2.609 1.00 0.00 C ATOM 659 C PHE B 24 -4.880 -8.196 -3.010 1.00 0.00 C ATOM 660 O PHE B 24 -5.728 -8.980 -3.388 1.00 0.00 O ATOM 661 CB PHE B 24 -2.426 -7.798 -3.293 1.00 0.00 C ATOM 662 CG PHE B 24 -2.761 -7.653 -4.759 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.719 -8.773 -5.600 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.119 -6.401 -5.276 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.033 -8.640 -6.959 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.433 -6.268 -6.635 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.389 -7.388 -7.477 1.00 0.00 C ATOM 0 H PHE B 24 -3.765 -10.344 -3.902 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.371 -8.594 -1.527 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.388 -6.817 -2.819 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.439 -8.246 -3.178 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.445 -9.738 -5.201 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.153 -5.538 -4.627 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.001 -9.503 -7.607 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.709 -5.303 -7.034 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.630 -7.286 -8.525 1.00 0.00 H new ATOM 677 N PHE B 25 -5.124 -6.920 -2.930 1.00 0.00 N ATOM 678 CA PHE B 25 -6.467 -6.392 -3.306 1.00 0.00 C ATOM 679 C PHE B 25 -6.428 -4.862 -3.354 1.00 0.00 C ATOM 680 O PHE B 25 -6.809 -4.190 -2.416 1.00 0.00 O ATOM 681 CB PHE B 25 -7.500 -6.844 -2.272 1.00 0.00 C ATOM 682 CG PHE B 25 -7.138 -6.251 -0.903 1.00 0.00 C ATOM 683 CD1 PHE B 25 -6.004 -6.711 -0.200 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.933 -5.235 -0.330 1.00 0.00 C ATOM 685 CE1 PHE B 25 -5.676 -6.165 1.047 1.00 0.00 C ATOM 686 CE2 PHE B 25 -7.596 -4.698 0.919 1.00 0.00 C ATOM 687 CZ PHE B 25 -6.472 -5.162 1.605 1.00 0.00 C ATOM 0 H PHE B 25 -4.452 -6.217 -2.621 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.742 -6.775 -4.289 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.497 -6.519 -2.570 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.523 -7.932 -2.215 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.386 -7.488 -0.626 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.803 -4.871 -0.856 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.806 -6.520 1.579 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.208 -3.922 1.353 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.218 -4.745 2.568 1.00 0.00 H new ATOM 697 N TYR B 26 -5.976 -4.306 -4.446 1.00 0.00 N ATOM 698 CA TYR B 26 -5.919 -2.820 -4.563 1.00 0.00 C ATOM 699 C TYR B 26 -7.291 -2.238 -4.210 1.00 0.00 C ATOM 700 O TYR B 26 -7.447 -1.529 -3.236 1.00 0.00 O ATOM 701 CB TYR B 26 -5.501 -2.451 -6.003 1.00 0.00 C ATOM 702 CG TYR B 26 -6.337 -1.273 -6.544 1.00 0.00 C ATOM 703 CD1 TYR B 26 -6.466 -0.078 -5.800 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.989 -1.373 -7.792 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.229 0.986 -6.300 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.749 -0.303 -8.281 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.868 0.873 -7.538 1.00 0.00 C ATOM 708 OH TYR B 26 -8.617 1.925 -8.024 1.00 0.00 O ATOM 0 H TYR B 26 -5.643 -4.818 -5.263 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.185 -2.403 -3.873 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.443 -2.188 -6.021 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.625 -3.317 -6.653 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.975 0.015 -4.843 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.901 -2.279 -8.373 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.324 1.896 -5.727 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.245 -0.388 -9.237 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.992 1.684 -8.896 1.00 0.00 H new