USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 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 Set 1.1: A 5 GLN : amide:sc= 0.62 X(o=1.2,f=0.77) USER MOD Set 1.2: A 19 TYR OH : rot 100:sc= 0.572 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.284 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= 0.435 K(o=0.43,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.473 K(o=0.47,f=-1.8!) 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 29 N VAL A 3 -2.173 7.466 -6.386 1.00 0.00 N ATOM 30 CA VAL A 3 -1.696 7.770 -7.754 1.00 0.00 C ATOM 31 C VAL A 3 -0.753 8.976 -7.745 1.00 0.00 C ATOM 32 O VAL A 3 0.315 8.904 -8.343 1.00 0.00 O ATOM 33 CB VAL A 3 -2.861 8.008 -8.738 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.416 8.565 -10.104 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.624 6.703 -9.005 1.00 0.00 C ATOM 0 HA VAL A 3 -1.148 6.894 -8.102 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.492 8.750 -8.250 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.289 8.706 -10.741 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.913 9.521 -9.961 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.731 7.862 -10.578 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.441 6.895 -9.701 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.946 5.966 -9.436 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.028 6.320 -8.068 1.00 0.00 H new ATOM 45 N GLU A 4 -1.105 10.063 -7.045 1.00 0.00 N ATOM 46 CA GLU A 4 -0.263 11.265 -6.951 1.00 0.00 C ATOM 47 C GLU A 4 1.068 10.938 -6.264 1.00 0.00 C ATOM 48 O GLU A 4 2.129 11.324 -6.758 1.00 0.00 O ATOM 49 CB GLU A 4 -0.984 12.373 -6.166 1.00 0.00 C ATOM 50 CG GLU A 4 -2.308 12.825 -6.796 1.00 0.00 C ATOM 51 CD GLU A 4 -3.089 13.722 -5.832 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.611 13.186 -4.825 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.198 14.946 -6.080 1.00 0.00 O ATOM 0 H GLU A 4 -1.981 10.135 -6.528 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.067 11.616 -7.964 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.178 12.019 -5.153 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.321 13.234 -6.082 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.110 13.364 -7.722 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.908 11.953 -7.057 1.00 0.00 H new ATOM 60 N GLN A 5 1.019 10.169 -5.170 1.00 0.00 N ATOM 61 CA GLN A 5 2.201 9.688 -4.456 1.00 0.00 C ATOM 62 C GLN A 5 3.130 8.894 -5.388 1.00 0.00 C ATOM 63 O GLN A 5 4.304 9.233 -5.504 1.00 0.00 O ATOM 64 CB GLN A 5 1.747 8.832 -3.261 1.00 0.00 C ATOM 65 CG GLN A 5 2.916 8.262 -2.437 1.00 0.00 C ATOM 66 CD GLN A 5 2.435 7.241 -1.408 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.469 7.465 -0.204 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.966 6.084 -1.836 1.00 0.00 N ATOM 0 H GLN A 5 0.142 9.860 -4.752 1.00 0.00 H new ATOM 0 HA GLN A 5 2.773 10.541 -4.091 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.114 9.436 -2.611 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.134 8.008 -3.626 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.638 7.793 -3.105 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.434 9.075 -1.929 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.933 5.886 -2.836 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.637 5.388 -1.167 1.00 0.00 H new ATOM 77 N CYS A 6 2.627 7.847 -6.051 1.00 0.00 N ATOM 78 CA CYS A 6 3.479 6.940 -6.825 1.00 0.00 C ATOM 79 C CYS A 6 3.873 7.465 -8.219 1.00 0.00 C ATOM 80 O CYS A 6 4.809 6.940 -8.820 1.00 0.00 O ATOM 81 CB CYS A 6 2.801 5.571 -6.934 1.00 0.00 C ATOM 82 SG CYS A 6 3.989 4.206 -6.937 1.00 0.00 S ATOM 0 H CYS A 6 1.636 7.608 -6.067 1.00 0.00 H new ATOM 0 HA CYS A 6 4.418 6.860 -6.278 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.110 5.444 -6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.209 5.535 -7.848 1.00 0.00 H new ATOM 87 N CYS A 7 3.173 8.475 -8.745 1.00 0.00 N ATOM 88 CA CYS A 7 3.401 9.025 -10.092 1.00 0.00 C ATOM 89 C CYS A 7 4.243 10.310 -10.068 1.00 0.00 C ATOM 90 O CYS A 7 5.233 10.410 -10.802 1.00 0.00 O ATOM 91 CB CYS A 7 2.042 9.266 -10.770 1.00 0.00 C ATOM 92 SG CYS A 7 2.124 9.736 -12.515 1.00 0.00 S ATOM 0 H CYS A 7 2.419 8.943 -8.242 1.00 0.00 H new ATOM 0 HA CYS A 7 3.976 8.298 -10.666 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.444 8.359 -10.682 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.515 10.049 -10.224 1.00 0.00 H new ATOM 97 N THR A 8 3.863 11.288 -9.228 1.00 0.00 N ATOM 98 CA THR A 8 4.532 12.597 -9.109 1.00 0.00 C ATOM 99 C THR A 8 5.799 12.481 -8.269 1.00 0.00 C ATOM 100 O THR A 8 6.834 13.048 -8.619 1.00 0.00 O ATOM 101 CB THR A 8 3.563 13.634 -8.526 1.00 0.00 C ATOM 102 OG1 THR A 8 2.375 13.627 -9.296 1.00 0.00 O ATOM 103 CG2 THR A 8 4.130 15.054 -8.576 1.00 0.00 C ATOM 0 H THR A 8 3.066 11.190 -8.599 1.00 0.00 H new ATOM 0 HA THR A 8 4.829 12.933 -10.102 1.00 0.00 H new ATOM 0 HB THR A 8 3.386 13.365 -7.485 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.746 14.285 -8.933 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.406 15.750 -8.152 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.055 15.097 -8.001 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.333 15.328 -9.611 1.00 0.00 H new ATOM 111 N SER A 9 5.745 11.693 -7.197 1.00 0.00 N ATOM 112 CA SER A 9 6.923 11.119 -6.533 1.00 0.00 C ATOM 113 C SER A 9 7.052 9.623 -6.892 1.00 0.00 C ATOM 114 O SER A 9 6.598 9.188 -7.954 1.00 0.00 O ATOM 115 CB SER A 9 6.833 11.406 -5.022 1.00 0.00 C ATOM 116 OG SER A 9 8.063 11.122 -4.360 1.00 0.00 O ATOM 0 H SER A 9 4.866 11.428 -6.754 1.00 0.00 H new ATOM 0 HA SER A 9 7.844 11.584 -6.884 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.567 12.451 -4.865 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.036 10.805 -4.584 1.00 0.00 H new ATOM 0 HG SER A 9 7.972 11.316 -3.404 1.00 0.00 H new ATOM 122 N ILE A 10 7.693 8.830 -6.037 1.00 0.00 N ATOM 123 CA ILE A 10 7.848 7.371 -6.156 1.00 0.00 C ATOM 124 C ILE A 10 7.070 6.628 -5.058 1.00 0.00 C ATOM 125 O ILE A 10 6.770 7.186 -3.999 1.00 0.00 O ATOM 126 CB ILE A 10 9.346 6.980 -6.107 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.072 7.523 -4.854 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.051 7.421 -7.399 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.452 6.905 -4.612 1.00 0.00 C ATOM 0 H ILE A 10 8.143 9.199 -5.199 1.00 0.00 H new ATOM 0 HA ILE A 10 7.434 7.073 -7.119 1.00 0.00 H new ATOM 0 HB ILE A 10 9.393 5.894 -6.031 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.182 8.603 -4.951 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.447 7.343 -3.979 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.103 7.141 -7.353 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.583 6.933 -8.254 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.968 8.502 -7.508 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.893 7.340 -3.715 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.350 5.828 -4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.096 7.107 -5.468 1.00 0.00 H new ATOM 141 N CYS A 11 6.815 5.335 -5.270 1.00 0.00 N ATOM 142 CA CYS A 11 6.376 4.412 -4.214 1.00 0.00 C ATOM 143 C CYS A 11 6.899 2.983 -4.428 1.00 0.00 C ATOM 144 O CYS A 11 7.478 2.669 -5.472 1.00 0.00 O ATOM 145 CB CYS A 11 4.852 4.478 -4.011 1.00 0.00 C ATOM 146 SG CYS A 11 3.818 3.432 -5.069 1.00 0.00 S ATOM 0 H CYS A 11 6.907 4.893 -6.185 1.00 0.00 H new ATOM 0 HA CYS A 11 6.828 4.745 -3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.640 4.220 -2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.539 5.512 -4.153 1.00 0.00 H new ATOM 151 N SER A 12 6.743 2.126 -3.422 1.00 0.00 N ATOM 152 CA SER A 12 7.363 0.793 -3.372 1.00 0.00 C ATOM 153 C SER A 12 6.341 -0.346 -3.470 1.00 0.00 C ATOM 154 O SER A 12 5.201 -0.212 -3.031 1.00 0.00 O ATOM 155 CB SER A 12 8.177 0.644 -2.076 1.00 0.00 C ATOM 156 OG SER A 12 9.244 1.583 -2.031 1.00 0.00 O ATOM 0 H SER A 12 6.174 2.336 -2.602 1.00 0.00 H new ATOM 0 HA SER A 12 8.015 0.715 -4.242 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.525 0.788 -1.215 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.576 -0.368 -2.008 1.00 0.00 H new ATOM 0 HG SER A 12 9.745 1.469 -1.197 1.00 0.00 H new ATOM 162 N LEU A 13 6.764 -1.521 -3.956 1.00 0.00 N ATOM 163 CA LEU A 13 5.917 -2.717 -4.043 1.00 0.00 C ATOM 164 C LEU A 13 5.382 -3.150 -2.670 1.00 0.00 C ATOM 165 O LEU A 13 4.271 -3.658 -2.568 1.00 0.00 O ATOM 166 CB LEU A 13 6.716 -3.861 -4.689 1.00 0.00 C ATOM 167 CG LEU A 13 7.174 -3.627 -6.148 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.840 -4.906 -6.679 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.023 -3.227 -7.086 1.00 0.00 C ATOM 0 H LEU A 13 7.712 -1.669 -4.303 1.00 0.00 H new ATOM 0 HA LEU A 13 5.052 -2.473 -4.659 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.598 -4.052 -4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.107 -4.765 -4.661 1.00 0.00 H new ATOM 0 HG LEU A 13 7.877 -2.794 -6.134 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.165 -4.747 -7.707 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.703 -5.151 -6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.125 -5.728 -6.647 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.410 -3.078 -8.094 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.273 -4.018 -7.099 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.569 -2.302 -6.731 1.00 0.00 H new ATOM 181 N TYR A 14 6.134 -2.883 -1.601 1.00 0.00 N ATOM 182 CA TYR A 14 5.682 -3.081 -0.220 1.00 0.00 C ATOM 183 C TYR A 14 4.547 -2.125 0.210 1.00 0.00 C ATOM 184 O TYR A 14 3.731 -2.471 1.065 1.00 0.00 O ATOM 185 CB TYR A 14 6.905 -2.928 0.692 1.00 0.00 C ATOM 186 CG TYR A 14 6.634 -3.188 2.164 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.406 -4.503 2.615 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.605 -2.117 3.080 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.152 -4.754 3.977 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.351 -2.359 4.443 1.00 0.00 C ATOM 191 CZ TYR A 14 6.123 -3.678 4.896 1.00 0.00 C ATOM 192 OH TYR A 14 5.874 -3.904 6.215 1.00 0.00 O ATOM 0 H TYR A 14 7.085 -2.519 -1.669 1.00 0.00 H new ATOM 0 HA TYR A 14 5.248 -4.078 -0.140 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.682 -3.613 0.353 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.300 -1.918 0.582 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.426 -5.323 1.912 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.778 -1.108 2.735 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.980 -5.764 4.319 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.330 -1.537 5.143 1.00 0.00 H new ATOM 0 HH TYR A 14 5.893 -3.054 6.702 1.00 0.00 H new ATOM 202 N GLN A 15 4.455 -0.943 -0.409 1.00 0.00 N ATOM 203 CA GLN A 15 3.328 -0.016 -0.226 1.00 0.00 C ATOM 204 C GLN A 15 2.124 -0.501 -1.041 1.00 0.00 C ATOM 205 O GLN A 15 1.013 -0.519 -0.516 1.00 0.00 O ATOM 206 CB GLN A 15 3.719 1.420 -0.610 1.00 0.00 C ATOM 207 CG GLN A 15 4.794 2.008 0.316 1.00 0.00 C ATOM 208 CD GLN A 15 5.207 3.402 -0.153 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.079 3.551 -0.999 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.583 4.456 0.329 1.00 0.00 N ATOM 0 H GLN A 15 5.164 -0.598 -1.056 1.00 0.00 H new ATOM 0 HA GLN A 15 3.054 -0.001 0.829 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.084 1.431 -1.637 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.833 2.054 -0.580 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.413 2.060 1.336 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.664 1.352 0.334 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.855 4.340 1.034 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.827 5.389 -0.003 1.00 0.00 H new ATOM 219 N LEU A 16 2.342 -0.995 -2.269 1.00 0.00 N ATOM 220 CA LEU A 16 1.298 -1.687 -3.038 1.00 0.00 C ATOM 221 C LEU A 16 0.741 -2.903 -2.267 1.00 0.00 C ATOM 222 O LEU A 16 -0.472 -3.117 -2.255 1.00 0.00 O ATOM 223 CB LEU A 16 1.826 -2.111 -4.424 1.00 0.00 C ATOM 224 CG LEU A 16 1.854 -1.001 -5.494 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.932 0.068 -5.281 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.086 -1.648 -6.863 1.00 0.00 C ATOM 0 H LEU A 16 3.238 -0.927 -2.753 1.00 0.00 H new ATOM 0 HA LEU A 16 0.477 -0.985 -3.185 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.837 -2.501 -4.304 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.210 -2.931 -4.793 1.00 0.00 H new ATOM 0 HG LEU A 16 0.894 -0.490 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.876 0.806 -6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.772 0.560 -4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.916 -0.401 -5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.108 -0.875 -7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.037 -2.181 -6.857 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.278 -2.348 -7.076 1.00 0.00 H new ATOM 238 N GLU A 17 1.605 -3.662 -1.584 1.00 0.00 N ATOM 239 CA GLU A 17 1.219 -4.795 -0.735 1.00 0.00 C ATOM 240 C GLU A 17 0.376 -4.357 0.479 1.00 0.00 C ATOM 241 O GLU A 17 -0.589 -5.028 0.847 1.00 0.00 O ATOM 242 CB GLU A 17 2.479 -5.564 -0.301 1.00 0.00 C ATOM 243 CG GLU A 17 2.146 -6.920 0.329 1.00 0.00 C ATOM 244 CD GLU A 17 3.427 -7.695 0.678 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.975 -8.398 -0.204 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.886 -7.626 1.842 1.00 0.00 O ATOM 0 H GLU A 17 2.612 -3.503 -1.606 1.00 0.00 H new ATOM 0 HA GLU A 17 0.581 -5.458 -1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.124 -5.717 -1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.041 -4.962 0.414 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.551 -6.770 1.230 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.539 -7.506 -0.361 1.00 0.00 H new ATOM 253 N ASN A 18 0.685 -3.201 1.077 1.00 0.00 N ATOM 254 CA ASN A 18 -0.127 -2.594 2.139 1.00 0.00 C ATOM 255 C ASN A 18 -1.511 -2.125 1.638 1.00 0.00 C ATOM 256 O ASN A 18 -2.471 -2.103 2.410 1.00 0.00 O ATOM 257 CB ASN A 18 0.683 -1.439 2.756 1.00 0.00 C ATOM 258 CG ASN A 18 -0.088 -0.709 3.854 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.229 -1.195 4.969 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.620 0.468 3.559 1.00 0.00 N ATOM 0 H ASN A 18 1.512 -2.655 0.836 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.342 -3.346 2.898 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.613 -1.831 3.168 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.954 -0.730 1.973 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.153 0.978 4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.497 0.864 2.627 1.00 0.00 H new ATOM 267 N TYR A 19 -1.637 -1.777 0.352 1.00 0.00 N ATOM 268 CA TYR A 19 -2.886 -1.358 -0.290 1.00 0.00 C ATOM 269 C TYR A 19 -3.746 -2.534 -0.796 1.00 0.00 C ATOM 270 O TYR A 19 -4.866 -2.315 -1.259 1.00 0.00 O ATOM 271 CB TYR A 19 -2.566 -0.372 -1.431 1.00 0.00 C ATOM 272 CG TYR A 19 -1.788 0.885 -1.059 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.943 1.503 0.201 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.891 1.446 -1.994 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.169 2.629 0.543 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.111 2.567 -1.655 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.231 3.150 -0.376 1.00 0.00 C ATOM 278 OH TYR A 19 0.544 4.215 -0.032 1.00 0.00 O ATOM 0 H TYR A 19 -0.845 -1.780 -0.291 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.492 -0.865 0.470 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.000 -0.908 -2.193 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.507 -0.066 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.660 1.110 0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.803 1.011 -2.978 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.293 3.095 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.580 2.981 -2.374 1.00 0.00 H new ATOM 0 HH TYR A 19 1.433 3.900 0.233 1.00 0.00 H new ATOM 288 N CYS A 20 -3.279 -3.782 -0.696 1.00 0.00 N ATOM 289 CA CYS A 20 -4.081 -4.970 -1.002 1.00 0.00 C ATOM 290 C CYS A 20 -5.298 -5.123 -0.069 1.00 0.00 C ATOM 291 O CYS A 20 -5.249 -4.771 1.113 1.00 0.00 O ATOM 292 CB CYS A 20 -3.214 -6.227 -0.927 1.00 0.00 C ATOM 293 SG CYS A 20 -1.815 -6.281 -2.074 1.00 0.00 S ATOM 0 H CYS A 20 -2.327 -3.998 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.462 -4.840 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.832 -6.323 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.847 -7.095 -1.113 1.00 0.00 H new ATOM 352 N ASN B 3 11.343 0.160 -5.611 1.00 0.00 N ATOM 353 CA ASN B 3 10.630 1.437 -5.751 1.00 0.00 C ATOM 354 C ASN B 3 10.610 1.917 -7.210 1.00 0.00 C ATOM 355 O ASN B 3 11.564 1.695 -7.958 1.00 0.00 O ATOM 356 CB ASN B 3 11.258 2.488 -4.817 1.00 0.00 C ATOM 357 CG ASN B 3 12.691 2.854 -5.210 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.647 2.169 -4.865 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.885 3.935 -5.947 1.00 0.00 N ATOM 0 HA ASN B 3 9.591 1.288 -5.458 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.643 3.388 -4.826 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.253 2.108 -3.795 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.830 4.198 -6.228 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.090 4.506 -6.235 1.00 0.00 H new ATOM 366 N GLN B 4 9.516 2.565 -7.615 1.00 0.00 N ATOM 367 CA GLN B 4 9.242 2.940 -9.005 1.00 0.00 C ATOM 368 C GLN B 4 8.410 4.235 -9.075 1.00 0.00 C ATOM 369 O GLN B 4 7.768 4.629 -8.099 1.00 0.00 O ATOM 370 CB GLN B 4 8.477 1.794 -9.710 1.00 0.00 C ATOM 371 CG GLN B 4 9.257 0.471 -9.816 1.00 0.00 C ATOM 372 CD GLN B 4 8.522 -0.569 -10.660 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.831 -0.800 -11.823 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.523 -1.239 -10.118 1.00 0.00 N ATOM 0 H GLN B 4 8.778 2.851 -6.971 1.00 0.00 H new ATOM 0 HA GLN B 4 10.193 3.115 -9.507 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.548 1.610 -9.171 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.204 2.121 -10.713 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.237 0.663 -10.253 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.427 0.071 -8.816 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.253 -1.059 -9.151 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.021 -1.937 -10.666 1.00 0.00 H new ATOM 383 N HIS B 5 8.375 4.867 -10.250 1.00 0.00 N ATOM 384 CA HIS B 5 7.268 5.737 -10.643 1.00 0.00 C ATOM 385 C HIS B 5 6.200 4.866 -11.334 1.00 0.00 C ATOM 386 O HIS B 5 6.505 4.150 -12.294 1.00 0.00 O ATOM 387 CB HIS B 5 7.732 6.834 -11.615 1.00 0.00 C ATOM 388 CG HIS B 5 8.660 7.867 -11.026 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.319 8.895 -10.178 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.984 8.022 -11.329 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.410 9.652 -9.978 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.463 9.157 -10.658 1.00 0.00 N ATOM 0 H HIS B 5 9.111 4.790 -10.952 1.00 0.00 H new ATOM 0 HA HIS B 5 6.867 6.226 -9.755 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.232 6.360 -12.460 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.852 7.343 -12.010 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.397 9.055 -9.772 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.563 7.379 -11.976 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.440 10.536 -9.358 1.00 0.00 H new ATOM 400 N LEU B 6 4.955 4.937 -10.860 1.00 0.00 N ATOM 401 CA LEU B 6 3.807 4.191 -11.378 1.00 0.00 C ATOM 402 C LEU B 6 2.598 5.130 -11.462 1.00 0.00 C ATOM 403 O LEU B 6 2.264 5.812 -10.493 1.00 0.00 O ATOM 404 CB LEU B 6 3.509 2.995 -10.453 1.00 0.00 C ATOM 405 CG LEU B 6 4.611 1.922 -10.316 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.238 0.941 -9.196 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.792 1.142 -11.623 1.00 0.00 C ATOM 0 H LEU B 6 4.709 5.539 -10.074 1.00 0.00 H new ATOM 0 HA LEU B 6 4.026 3.808 -12.375 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.289 3.383 -9.458 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.603 2.506 -10.812 1.00 0.00 H new ATOM 0 HG LEU B 6 5.547 2.428 -10.080 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.017 0.184 -9.101 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.141 1.483 -8.255 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.291 0.458 -9.436 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.575 0.394 -11.495 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.856 0.647 -11.884 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.074 1.829 -12.421 1.00 0.00 H new ATOM 419 N CYS B 7 1.941 5.166 -12.622 1.00 0.00 N ATOM 420 CA CYS B 7 0.849 6.098 -12.929 1.00 0.00 C ATOM 421 C CYS B 7 -0.348 5.354 -13.531 1.00 0.00 C ATOM 422 O CYS B 7 -0.180 4.488 -14.395 1.00 0.00 O ATOM 423 CB CYS B 7 1.352 7.139 -13.938 1.00 0.00 C ATOM 424 SG CYS B 7 2.835 8.081 -13.469 1.00 0.00 S ATOM 0 H CYS B 7 2.156 4.535 -13.394 1.00 0.00 H new ATOM 0 HA CYS B 7 0.530 6.583 -12.006 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.556 6.629 -14.880 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.545 7.847 -14.127 1.00 0.00 H new ATOM 429 N GLY B 8 -1.553 5.706 -13.087 1.00 0.00 N ATOM 430 CA GLY B 8 -2.829 5.279 -13.679 1.00 0.00 C ATOM 431 C GLY B 8 -2.927 3.775 -13.918 1.00 0.00 C ATOM 432 O GLY B 8 -2.791 2.970 -12.996 1.00 0.00 O ATOM 0 H GLY B 8 -1.677 6.316 -12.279 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.644 5.587 -13.023 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.970 5.798 -14.627 1.00 0.00 H new ATOM 436 N SER B 9 -3.122 3.388 -15.178 1.00 0.00 N ATOM 437 CA SER B 9 -3.282 1.993 -15.612 1.00 0.00 C ATOM 438 C SER B 9 -2.065 1.119 -15.260 1.00 0.00 C ATOM 439 O SER B 9 -2.219 -0.061 -14.954 1.00 0.00 O ATOM 440 CB SER B 9 -3.515 1.945 -17.130 1.00 0.00 C ATOM 441 OG SER B 9 -4.626 2.747 -17.512 1.00 0.00 O ATOM 0 H SER B 9 -3.175 4.052 -15.950 1.00 0.00 H new ATOM 0 HA SER B 9 -4.143 1.590 -15.078 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.620 2.291 -17.648 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.685 0.914 -17.441 1.00 0.00 H new ATOM 0 HG SER B 9 -4.747 2.697 -18.483 1.00 0.00 H new ATOM 447 N HIS B 10 -0.858 1.691 -15.235 1.00 0.00 N ATOM 448 CA HIS B 10 0.361 0.965 -14.865 1.00 0.00 C ATOM 449 C HIS B 10 0.419 0.691 -13.350 1.00 0.00 C ATOM 450 O HIS B 10 0.834 -0.393 -12.935 1.00 0.00 O ATOM 451 CB HIS B 10 1.578 1.770 -15.342 1.00 0.00 C ATOM 452 CG HIS B 10 1.605 2.010 -16.831 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.924 1.091 -17.803 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.301 3.182 -17.471 1.00 0.00 C ATOM 455 CE1 HIS B 10 1.806 1.691 -19.000 1.00 0.00 C ATOM 456 NE2 HIS B 10 1.423 2.973 -18.853 1.00 0.00 N ATOM 0 H HIS B 10 -0.698 2.670 -15.471 1.00 0.00 H new ATOM 0 HA HIS B 10 0.362 -0.010 -15.352 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.590 2.731 -14.828 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.487 1.243 -15.052 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.016 4.108 -16.994 1.00 0.00 H new ATOM 0 HE1 HIS B 10 1.993 1.211 -19.949 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.256 3.653 -19.594 1.00 0.00 H new ATOM 464 N LEU B 11 -0.069 1.625 -12.517 1.00 0.00 N ATOM 465 CA LEU B 11 -0.238 1.399 -11.081 1.00 0.00 C ATOM 466 C LEU B 11 -1.378 0.408 -10.800 1.00 0.00 C ATOM 467 O LEU B 11 -1.204 -0.479 -9.972 1.00 0.00 O ATOM 468 CB LEU B 11 -0.437 2.752 -10.371 1.00 0.00 C ATOM 469 CG LEU B 11 -0.552 2.666 -8.831 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.607 1.928 -8.142 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.641 4.085 -8.260 1.00 0.00 C ATOM 0 H LEU B 11 -0.355 2.555 -12.824 1.00 0.00 H new ATOM 0 HA LEU B 11 0.663 0.937 -10.678 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.399 3.405 -10.623 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.339 3.223 -10.763 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.449 2.082 -8.627 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.442 1.917 -7.065 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.657 0.904 -8.512 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.545 2.439 -8.360 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.722 4.036 -7.174 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.255 4.643 -8.532 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.519 4.587 -8.667 1.00 0.00 H new ATOM 483 N VAL B 12 -2.500 0.499 -11.522 1.00 0.00 N ATOM 484 CA VAL B 12 -3.605 -0.486 -11.447 1.00 0.00 C ATOM 485 C VAL B 12 -3.124 -1.902 -11.802 1.00 0.00 C ATOM 486 O VAL B 12 -3.452 -2.855 -11.099 1.00 0.00 O ATOM 487 CB VAL B 12 -4.796 -0.073 -12.347 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.877 -1.157 -12.490 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.481 1.187 -11.801 1.00 0.00 C ATOM 0 H VAL B 12 -2.676 1.258 -12.180 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.952 -0.498 -10.414 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.354 0.102 -13.328 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.676 -0.791 -13.135 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.438 -2.053 -12.929 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.284 -1.396 -11.508 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.314 1.458 -12.449 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.852 0.992 -10.795 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.763 2.007 -11.770 1.00 0.00 H new ATOM 499 N GLU B 13 -2.310 -2.038 -12.854 1.00 0.00 N ATOM 500 CA GLU B 13 -1.693 -3.310 -13.247 1.00 0.00 C ATOM 501 C GLU B 13 -0.720 -3.821 -12.174 1.00 0.00 C ATOM 502 O GLU B 13 -0.784 -4.988 -11.786 1.00 0.00 O ATOM 503 CB GLU B 13 -0.975 -3.128 -14.591 1.00 0.00 C ATOM 504 CG GLU B 13 -0.452 -4.449 -15.163 1.00 0.00 C ATOM 505 CD GLU B 13 0.146 -4.234 -16.564 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.322 -3.812 -16.663 1.00 0.00 O ATOM 507 OE2 GLU B 13 -0.553 -4.499 -17.572 1.00 0.00 O ATOM 0 H GLU B 13 -2.058 -1.260 -13.463 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.476 -4.061 -13.351 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.660 -2.673 -15.306 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.142 -2.437 -14.463 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.305 -4.865 -14.498 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -1.263 -5.175 -15.216 1.00 0.00 H new ATOM 514 N ALA B 14 0.147 -2.953 -11.643 1.00 0.00 N ATOM 515 CA ALA B 14 1.097 -3.319 -10.591 1.00 0.00 C ATOM 516 C ALA B 14 0.388 -3.777 -9.302 1.00 0.00 C ATOM 517 O ALA B 14 0.748 -4.812 -8.736 1.00 0.00 O ATOM 518 CB ALA B 14 2.041 -2.133 -10.360 1.00 0.00 C ATOM 0 H ALA B 14 0.209 -1.977 -11.932 1.00 0.00 H new ATOM 0 HA ALA B 14 1.683 -4.181 -10.910 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.758 -2.385 -9.579 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.575 -1.908 -11.283 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.462 -1.262 -10.054 1.00 0.00 H new ATOM 524 N LEU B 15 -0.656 -3.061 -8.868 1.00 0.00 N ATOM 525 CA LEU B 15 -1.500 -3.439 -7.733 1.00 0.00 C ATOM 526 C LEU B 15 -2.138 -4.811 -7.961 1.00 0.00 C ATOM 527 O LEU B 15 -2.011 -5.683 -7.106 1.00 0.00 O ATOM 528 CB LEU B 15 -2.565 -2.351 -7.499 1.00 0.00 C ATOM 529 CG LEU B 15 -2.037 -1.077 -6.809 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.020 0.085 -7.005 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.846 -1.307 -5.298 1.00 0.00 C ATOM 0 H LEU B 15 -0.942 -2.185 -9.306 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.883 -3.518 -6.838 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.001 -2.075 -8.459 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.368 -2.771 -6.893 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.076 -0.833 -7.263 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.632 0.977 -6.512 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.141 0.283 -8.070 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.985 -0.178 -6.573 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.473 -0.393 -4.835 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.801 -1.578 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.129 -2.113 -5.140 1.00 0.00 H new ATOM 543 N TYR B 16 -2.733 -5.058 -9.131 1.00 0.00 N ATOM 544 CA TYR B 16 -3.289 -6.369 -9.487 1.00 0.00 C ATOM 545 C TYR B 16 -2.237 -7.492 -9.424 1.00 0.00 C ATOM 546 O TYR B 16 -2.530 -8.593 -8.954 1.00 0.00 O ATOM 547 CB TYR B 16 -3.924 -6.300 -10.882 1.00 0.00 C ATOM 548 CG TYR B 16 -4.463 -7.632 -11.372 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.671 -8.135 -10.855 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.724 -8.398 -12.301 1.00 0.00 C ATOM 551 CE1 TYR B 16 -6.145 -9.396 -11.260 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.194 -9.661 -12.706 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.405 -10.168 -12.185 1.00 0.00 C ATOM 554 OH TYR B 16 -5.854 -11.392 -12.576 1.00 0.00 O ATOM 0 H TYR B 16 -2.844 -4.354 -9.861 1.00 0.00 H new ATOM 0 HA TYR B 16 -4.053 -6.615 -8.749 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.736 -5.573 -10.867 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.182 -5.935 -11.592 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.237 -7.551 -10.144 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.797 -8.014 -12.701 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.075 -9.775 -10.864 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.627 -10.244 -13.417 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.223 -11.783 -13.216 1.00 0.00 H new ATOM 564 N LEU B 17 -0.998 -7.220 -9.853 1.00 0.00 N ATOM 565 CA LEU B 17 0.103 -8.190 -9.842 1.00 0.00 C ATOM 566 C LEU B 17 0.696 -8.425 -8.443 1.00 0.00 C ATOM 567 O LEU B 17 1.032 -9.562 -8.115 1.00 0.00 O ATOM 568 CB LEU B 17 1.186 -7.746 -10.845 1.00 0.00 C ATOM 569 CG LEU B 17 0.780 -7.871 -12.330 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.834 -7.185 -13.212 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.627 -9.335 -12.767 1.00 0.00 C ATOM 0 H LEU B 17 -0.729 -6.308 -10.222 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.306 -9.153 -10.147 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.448 -6.708 -10.640 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.084 -8.341 -10.677 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.189 -7.385 -12.447 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.546 -7.274 -14.259 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.903 -6.131 -12.943 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.802 -7.662 -13.060 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.341 -9.373 -13.818 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.574 -9.857 -12.630 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.143 -9.816 -12.164 1.00 0.00 H new ATOM 583 N VAL B 18 0.789 -7.390 -7.610 1.00 0.00 N ATOM 584 CA VAL B 18 1.256 -7.502 -6.211 1.00 0.00 C ATOM 585 C VAL B 18 0.215 -8.224 -5.340 1.00 0.00 C ATOM 586 O VAL B 18 0.581 -9.058 -4.512 1.00 0.00 O ATOM 587 CB VAL B 18 1.610 -6.120 -5.612 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.861 -6.151 -4.094 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.887 -5.563 -6.268 1.00 0.00 C ATOM 0 H VAL B 18 0.542 -6.438 -7.880 1.00 0.00 H new ATOM 0 HA VAL B 18 2.168 -8.098 -6.220 1.00 0.00 H new ATOM 0 HB VAL B 18 0.741 -5.492 -5.809 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.104 -5.147 -3.745 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.965 -6.506 -3.584 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.692 -6.822 -3.876 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.123 -4.590 -5.836 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.715 -6.249 -6.092 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.727 -5.455 -7.341 1.00 0.00 H new ATOM 599 N CYS B 19 -1.074 -7.934 -5.539 1.00 0.00 N ATOM 600 CA CYS B 19 -2.156 -8.436 -4.678 1.00 0.00 C ATOM 601 C CYS B 19 -2.799 -9.743 -5.162 1.00 0.00 C ATOM 602 O CYS B 19 -3.389 -10.460 -4.351 1.00 0.00 O ATOM 603 CB CYS B 19 -3.218 -7.339 -4.541 1.00 0.00 C ATOM 604 SG CYS B 19 -2.576 -5.777 -3.887 1.00 0.00 S ATOM 0 H CYS B 19 -1.401 -7.343 -6.303 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.709 -8.680 -3.714 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.666 -7.156 -5.518 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.014 -7.696 -3.887 1.00 0.00 H new ATOM 609 N GLY B 20 -2.719 -10.052 -6.460 1.00 0.00 N ATOM 610 CA GLY B 20 -3.362 -11.220 -7.068 1.00 0.00 C ATOM 611 C GLY B 20 -4.889 -11.163 -6.967 1.00 0.00 C ATOM 612 O GLY B 20 -5.499 -10.096 -7.075 1.00 0.00 O ATOM 0 H GLY B 20 -2.196 -9.487 -7.129 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -3.072 -11.286 -8.117 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.002 -12.125 -6.580 1.00 0.00 H new ATOM 616 N GLU B 21 -5.503 -12.324 -6.736 1.00 0.00 N ATOM 617 CA GLU B 21 -6.958 -12.522 -6.653 1.00 0.00 C ATOM 618 C GLU B 21 -7.641 -11.771 -5.486 1.00 0.00 C ATOM 619 O GLU B 21 -8.869 -11.659 -5.472 1.00 0.00 O ATOM 620 CB GLU B 21 -7.288 -14.028 -6.558 1.00 0.00 C ATOM 621 CG GLU B 21 -6.718 -14.899 -7.688 1.00 0.00 C ATOM 622 CD GLU B 21 -5.384 -15.562 -7.306 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.367 -14.846 -7.146 1.00 0.00 O ATOM 624 OE2 GLU B 21 -5.343 -16.808 -7.171 1.00 0.00 O ATOM 0 H GLU B 21 -4.983 -13.190 -6.595 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.361 -12.093 -7.570 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.913 -14.406 -5.607 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -8.372 -14.145 -6.543 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -7.442 -15.671 -7.948 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.573 -14.286 -8.577 1.00 0.00 H new ATOM 631 N ARG B 22 -6.874 -11.240 -4.516 1.00 0.00 N ATOM 632 CA ARG B 22 -7.397 -10.480 -3.367 1.00 0.00 C ATOM 633 C ARG B 22 -8.185 -9.224 -3.781 1.00 0.00 C ATOM 634 O ARG B 22 -9.171 -8.877 -3.128 1.00 0.00 O ATOM 635 CB ARG B 22 -6.231 -10.026 -2.473 1.00 0.00 C ATOM 636 CG ARG B 22 -5.523 -11.181 -1.749 1.00 0.00 C ATOM 637 CD ARG B 22 -4.280 -10.705 -0.980 1.00 0.00 C ATOM 638 NE ARG B 22 -4.609 -9.719 0.065 1.00 0.00 N ATOM 639 CZ ARG B 22 -3.784 -9.190 0.954 1.00 0.00 C ATOM 640 NH1 ARG B 22 -2.507 -9.499 1.020 1.00 0.00 N ATOM 641 NH2 ARG B 22 -4.276 -8.316 1.798 1.00 0.00 N ATOM 0 H ARG B 22 -5.858 -11.329 -4.509 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.075 -11.151 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.503 -9.491 -3.083 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.606 -9.320 -1.732 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.218 -11.655 -1.056 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.231 -11.939 -2.476 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.788 -11.564 -0.523 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.569 -10.265 -1.680 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.580 -9.410 0.108 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.111 -10.175 0.366 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.912 -9.063 1.725 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -5.264 -8.065 1.755 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -3.671 -7.887 2.498 1.00 0.00 H new ATOM 655 N GLY B 23 -7.721 -8.515 -4.817 1.00 0.00 N ATOM 656 CA GLY B 23 -8.100 -7.125 -5.111 1.00 0.00 C ATOM 657 C GLY B 23 -7.297 -6.116 -4.277 1.00 0.00 C ATOM 658 O GLY B 23 -6.430 -6.491 -3.485 1.00 0.00 O ATOM 0 H GLY B 23 -7.057 -8.899 -5.490 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.944 -6.924 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.164 -6.991 -4.915 1.00 0.00 H new ATOM 662 N PHE B 24 -7.575 -4.824 -4.467 1.00 0.00 N ATOM 663 CA PHE B 24 -6.777 -3.717 -3.926 1.00 0.00 C ATOM 664 C PHE B 24 -7.555 -2.394 -3.810 1.00 0.00 C ATOM 665 O PHE B 24 -8.537 -2.150 -4.516 1.00 0.00 O ATOM 666 CB PHE B 24 -5.528 -3.536 -4.809 1.00 0.00 C ATOM 667 CG PHE B 24 -5.829 -3.406 -6.295 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.129 -2.149 -6.853 1.00 0.00 C ATOM 669 CD2 PHE B 24 -5.828 -4.552 -7.112 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.435 -2.040 -8.220 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.162 -4.445 -8.471 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.460 -3.192 -9.028 1.00 0.00 C ATOM 0 H PHE B 24 -8.378 -4.510 -5.012 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.497 -3.979 -2.906 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.989 -2.647 -4.480 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.863 -4.386 -4.657 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.124 -1.267 -6.230 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.570 -5.514 -6.693 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.651 -1.073 -8.650 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.190 -5.330 -9.090 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.708 -3.112 -10.076 1.00 0.00 H new ATOM 682 N PHE B 25 -7.057 -1.519 -2.932 1.00 0.00 N ATOM 683 CA PHE B 25 -7.415 -0.110 -2.827 1.00 0.00 C ATOM 684 C PHE B 25 -6.689 0.720 -3.898 1.00 0.00 C ATOM 685 O PHE B 25 -5.527 0.473 -4.223 1.00 0.00 O ATOM 686 CB PHE B 25 -7.063 0.390 -1.417 1.00 0.00 C ATOM 687 CG PHE B 25 -7.246 1.886 -1.227 1.00 0.00 C ATOM 688 CD1 PHE B 25 -8.539 2.425 -1.093 1.00 0.00 C ATOM 689 CD2 PHE B 25 -6.131 2.742 -1.229 1.00 0.00 C ATOM 690 CE1 PHE B 25 -8.713 3.815 -0.953 1.00 0.00 C ATOM 691 CE2 PHE B 25 -6.303 4.128 -1.081 1.00 0.00 C ATOM 692 CZ PHE B 25 -7.593 4.665 -0.940 1.00 0.00 C ATOM 0 H PHE B 25 -6.358 -1.793 -2.242 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.486 0.005 -2.995 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.683 -0.136 -0.691 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.027 0.131 -1.199 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.399 1.772 -1.098 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -5.138 2.332 -1.345 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.706 4.228 -0.856 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.443 4.781 -1.076 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.725 5.730 -0.822 1.00 0.00 H new