USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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 X(o=0,f=0) 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= 0.00332 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.362 K(o=-0.36,f=-1.4) USER MOD Single : A 18 ASN : amide:sc= -0.0679 K(o=-0.068,f=-1.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -0.298 F(o=-1.2,f=-0.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 178:sc= 0.0103 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.686 0.294 8.318 1.00 0.00 N ATOM 11 CA ILE A 2 0.043 0.227 6.976 1.00 0.00 C ATOM 12 C ILE A 2 -0.796 -1.048 6.874 1.00 0.00 C ATOM 13 O ILE A 2 -1.851 -1.063 6.271 1.00 0.00 O ATOM 14 CB ILE A 2 1.122 0.214 5.891 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.461 0.326 4.517 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.909 -1.096 5.971 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.538 0.312 3.430 1.00 0.00 C ATOM 0 HA ILE A 2 -0.599 1.097 6.839 1.00 0.00 H new ATOM 0 HB ILE A 2 1.799 1.055 6.040 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.233 -0.501 4.367 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.121 1.246 4.455 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.678 -1.106 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.378 -1.179 6.951 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.232 -1.937 5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.067 0.392 2.450 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.214 1.154 3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.101 -0.620 3.487 1.00 0.00 H new ATOM 29 N VAL A 3 -0.336 -2.120 7.459 1.00 0.00 N ATOM 30 CA VAL A 3 -1.108 -3.393 7.394 1.00 0.00 C ATOM 31 C VAL A 3 -2.235 -3.361 8.430 1.00 0.00 C ATOM 32 O VAL A 3 -3.211 -4.074 8.320 1.00 0.00 O ATOM 33 CB VAL A 3 -0.177 -4.570 7.691 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.800 -5.862 7.158 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.173 -4.337 7.009 1.00 0.00 C ATOM 0 H VAL A 3 0.540 -2.169 7.979 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.534 -3.508 6.397 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.031 -4.654 8.768 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.136 -6.700 7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.762 -6.029 7.643 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.946 -5.778 6.081 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.837 -5.175 7.220 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.027 -4.252 5.932 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.618 -3.417 7.388 1.00 0.00 H new ATOM 45 N GLU A 4 -2.106 -2.539 9.434 1.00 0.00 N ATOM 46 CA GLU A 4 -3.168 -2.462 10.476 1.00 0.00 C ATOM 47 C GLU A 4 -4.346 -1.635 9.951 1.00 0.00 C ATOM 48 O GLU A 4 -5.354 -1.482 10.612 1.00 0.00 O ATOM 49 CB GLU A 4 -2.600 -1.800 11.733 1.00 0.00 C ATOM 50 CG GLU A 4 -3.474 -2.150 12.939 1.00 0.00 C ATOM 51 CD GLU A 4 -2.641 -2.912 13.972 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.547 -2.462 14.270 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.112 -3.932 14.447 1.00 0.00 O ATOM 0 H GLU A 4 -1.311 -1.917 9.578 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.512 -3.468 10.717 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.577 -2.137 11.903 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.562 -0.719 11.601 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.880 -1.241 13.383 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.323 -2.756 12.622 1.00 0.00 H new ATOM 60 N GLN A 5 -4.227 -1.096 8.766 1.00 0.00 N ATOM 61 CA GLN A 5 -5.338 -0.279 8.203 1.00 0.00 C ATOM 62 C GLN A 5 -5.982 -1.025 7.032 1.00 0.00 C ATOM 63 O GLN A 5 -7.184 -1.001 6.855 1.00 0.00 O ATOM 64 CB GLN A 5 -4.779 1.056 7.705 1.00 0.00 C ATOM 65 CG GLN A 5 -5.841 2.147 7.857 1.00 0.00 C ATOM 66 CD GLN A 5 -5.230 3.505 7.506 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.343 3.964 6.386 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.580 4.171 8.421 1.00 0.00 N ATOM 0 H GLN A 5 -3.408 -1.187 8.165 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.086 -0.102 8.975 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.887 1.322 8.272 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.479 0.969 6.661 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.689 1.938 7.204 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.221 2.160 8.879 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.485 3.786 9.361 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.167 5.076 8.196 1.00 0.00 H new ATOM 77 N CYS A 6 -5.191 -1.679 6.228 1.00 0.00 N ATOM 78 CA CYS A 6 -5.754 -2.419 5.064 1.00 0.00 C ATOM 79 C CYS A 6 -6.096 -3.854 5.477 1.00 0.00 C ATOM 80 O CYS A 6 -6.875 -4.524 4.830 1.00 0.00 O ATOM 81 CB CYS A 6 -4.724 -2.447 3.936 1.00 0.00 C ATOM 82 SG CYS A 6 -5.487 -1.844 2.411 1.00 0.00 S ATOM 0 H CYS A 6 -4.177 -1.733 6.327 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.660 -1.918 4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.866 -1.827 4.196 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.352 -3.462 3.793 1.00 0.00 H new ATOM 87 N CYS A 7 -5.523 -4.330 6.547 1.00 0.00 N ATOM 88 CA CYS A 7 -5.822 -5.719 6.992 1.00 0.00 C ATOM 89 C CYS A 7 -7.222 -5.771 7.607 1.00 0.00 C ATOM 90 O CYS A 7 -7.694 -6.815 8.011 1.00 0.00 O ATOM 91 CB CYS A 7 -4.791 -6.155 8.035 1.00 0.00 C ATOM 92 SG CYS A 7 -5.090 -7.881 8.493 1.00 0.00 S ATOM 0 H CYS A 7 -4.862 -3.818 7.131 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.778 -6.390 6.134 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.783 -6.043 7.635 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.857 -5.517 8.916 1.00 0.00 H new ATOM 97 N THR A 8 -7.893 -4.652 7.681 1.00 0.00 N ATOM 98 CA THR A 8 -9.261 -4.643 8.271 1.00 0.00 C ATOM 99 C THR A 8 -10.265 -4.121 7.241 1.00 0.00 C ATOM 100 O THR A 8 -11.382 -4.591 7.155 1.00 0.00 O ATOM 101 CB THR A 8 -9.277 -3.740 9.505 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.211 -2.805 9.419 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.114 -4.590 10.764 1.00 0.00 C ATOM 0 H THR A 8 -7.553 -3.746 7.359 1.00 0.00 H new ATOM 0 HA THR A 8 -9.537 -5.658 8.558 1.00 0.00 H new ATOM 0 HB THR A 8 -10.226 -3.206 9.553 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.221 -2.224 10.208 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.126 -3.945 11.643 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.934 -5.306 10.828 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.166 -5.127 10.720 1.00 0.00 H new ATOM 111 N SER A 9 -9.882 -3.147 6.458 1.00 0.00 N ATOM 112 CA SER A 9 -10.822 -2.598 5.440 1.00 0.00 C ATOM 113 C SER A 9 -10.070 -2.323 4.135 1.00 0.00 C ATOM 114 O SER A 9 -8.884 -2.562 4.027 1.00 0.00 O ATOM 115 CB SER A 9 -11.429 -1.294 5.960 1.00 0.00 C ATOM 116 OG SER A 9 -10.511 -0.671 6.850 1.00 0.00 O ATOM 0 H SER A 9 -8.961 -2.710 6.480 1.00 0.00 H new ATOM 0 HA SER A 9 -11.614 -3.323 5.254 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.656 -0.628 5.128 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.370 -1.496 6.472 1.00 0.00 H new ATOM 0 HG SER A 9 -10.896 0.166 7.184 1.00 0.00 H new ATOM 122 N ILE A 10 -10.754 -1.820 3.141 1.00 0.00 N ATOM 123 CA ILE A 10 -10.083 -1.529 1.841 1.00 0.00 C ATOM 124 C ILE A 10 -9.385 -0.170 1.920 1.00 0.00 C ATOM 125 O ILE A 10 -9.912 0.836 1.488 1.00 0.00 O ATOM 126 CB ILE A 10 -11.128 -1.498 0.723 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.188 -2.569 0.989 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.449 -1.776 -0.619 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.506 -3.906 1.279 1.00 0.00 C ATOM 0 H ILE A 10 -11.749 -1.598 3.174 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.347 -2.305 1.631 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.600 -0.516 0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -12.811 -2.276 1.834 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -12.847 -2.665 0.126 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.193 -1.754 -1.415 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -9.692 -1.015 -0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -9.977 -2.758 -0.591 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.263 -4.667 1.468 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.902 -4.200 0.421 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -10.866 -3.805 2.155 1.00 0.00 H new ATOM 141 N CYS A 11 -8.203 -0.131 2.470 1.00 0.00 N ATOM 142 CA CYS A 11 -7.474 1.164 2.577 1.00 0.00 C ATOM 143 C CYS A 11 -7.155 1.692 1.174 1.00 0.00 C ATOM 144 O CYS A 11 -7.272 0.985 0.194 1.00 0.00 O ATOM 145 CB CYS A 11 -6.173 0.955 3.360 1.00 0.00 C ATOM 146 SG CYS A 11 -4.952 0.102 2.326 1.00 0.00 S ATOM 0 H CYS A 11 -7.711 -0.939 2.850 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.097 1.890 3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.777 1.917 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.371 0.371 4.259 1.00 0.00 H new ATOM 151 N SER A 12 -6.746 2.926 1.075 1.00 0.00 N ATOM 152 CA SER A 12 -6.411 3.496 -0.261 1.00 0.00 C ATOM 153 C SER A 12 -4.892 3.519 -0.426 1.00 0.00 C ATOM 154 O SER A 12 -4.154 3.428 0.535 1.00 0.00 O ATOM 155 CB SER A 12 -6.959 4.920 -0.365 1.00 0.00 C ATOM 156 OG SER A 12 -6.593 5.651 0.797 1.00 0.00 O ATOM 0 H SER A 12 -6.629 3.565 1.861 1.00 0.00 H new ATOM 0 HA SER A 12 -6.858 2.883 -1.044 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.565 5.409 -1.256 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.044 4.898 -0.468 1.00 0.00 H new ATOM 0 HG SER A 12 -6.942 6.565 0.732 1.00 0.00 H new ATOM 162 N LEU A 13 -4.414 3.637 -1.633 1.00 0.00 N ATOM 163 CA LEU A 13 -2.940 3.661 -1.848 1.00 0.00 C ATOM 164 C LEU A 13 -2.372 5.001 -1.376 1.00 0.00 C ATOM 165 O LEU A 13 -1.178 5.225 -1.412 1.00 0.00 O ATOM 166 CB LEU A 13 -2.632 3.471 -3.332 1.00 0.00 C ATOM 167 CG LEU A 13 -1.867 2.163 -3.524 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.652 1.239 -4.455 1.00 0.00 C ATOM 169 CD2 LEU A 13 -0.495 2.460 -4.132 1.00 0.00 C ATOM 0 H LEU A 13 -4.979 3.718 -2.479 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.482 2.853 -1.278 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.557 3.453 -3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.042 4.309 -3.703 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.738 1.674 -2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.103 0.307 -4.590 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.628 1.026 -4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.785 1.724 -5.422 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.052 1.527 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.623 2.951 -5.097 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.065 3.114 -3.464 1.00 0.00 H new ATOM 181 N TYR A 14 -3.214 5.894 -0.931 1.00 0.00 N ATOM 182 CA TYR A 14 -2.712 7.214 -0.456 1.00 0.00 C ATOM 183 C TYR A 14 -1.623 6.993 0.594 1.00 0.00 C ATOM 184 O TYR A 14 -0.826 7.868 0.871 1.00 0.00 O ATOM 185 CB TYR A 14 -3.865 8.005 0.165 1.00 0.00 C ATOM 186 CG TYR A 14 -3.903 9.391 -0.431 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.710 10.081 -0.677 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.132 9.987 -0.737 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.746 11.367 -1.229 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.168 11.273 -1.289 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.975 11.964 -1.535 1.00 0.00 C ATOM 192 OH TYR A 14 -4.012 13.229 -2.082 1.00 0.00 O ATOM 0 H TYR A 14 -4.225 5.767 -0.876 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.301 7.772 -1.297 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.810 7.494 -0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.738 8.066 1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.762 9.621 -0.441 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.052 9.455 -0.547 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.825 11.899 -1.419 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.116 11.733 -1.525 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.944 13.493 -2.234 1.00 0.00 H new ATOM 202 N GLN A 15 -1.582 5.828 1.184 1.00 0.00 N ATOM 203 CA GLN A 15 -0.545 5.553 2.216 1.00 0.00 C ATOM 204 C GLN A 15 0.543 4.652 1.629 1.00 0.00 C ATOM 205 O GLN A 15 1.661 4.633 2.101 1.00 0.00 O ATOM 206 CB GLN A 15 -1.193 4.853 3.414 1.00 0.00 C ATOM 207 CG GLN A 15 -0.504 5.301 4.703 1.00 0.00 C ATOM 208 CD GLN A 15 -1.134 4.582 5.896 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.597 3.466 5.773 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.172 5.179 7.056 1.00 0.00 N ATOM 0 H GLN A 15 -2.222 5.057 0.995 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.099 6.494 2.538 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.256 5.091 3.456 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.113 3.772 3.304 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.562 5.080 4.654 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.600 6.380 4.823 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.783 6.116 7.160 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.590 4.708 7.858 1.00 0.00 H new ATOM 219 N LEU A 16 0.228 3.904 0.607 1.00 0.00 N ATOM 220 CA LEU A 16 1.251 3.005 -0.001 1.00 0.00 C ATOM 221 C LEU A 16 2.313 3.843 -0.715 1.00 0.00 C ATOM 222 O LEU A 16 3.497 3.698 -0.482 1.00 0.00 O ATOM 223 CB LEU A 16 0.579 2.083 -1.019 1.00 0.00 C ATOM 224 CG LEU A 16 0.554 0.649 -0.490 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.661 0.457 0.419 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.466 -0.317 -1.673 1.00 0.00 C ATOM 0 H LEU A 16 -0.692 3.876 0.167 1.00 0.00 H new ATOM 0 HA LEU A 16 1.718 2.411 0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.437 2.424 -1.216 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.117 2.120 -1.966 1.00 0.00 H new ATOM 0 HG LEU A 16 1.462 0.452 0.080 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.676 -0.566 0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.601 1.151 1.258 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.573 0.649 -0.147 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.448 -1.343 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.445 -0.118 -2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.332 -0.179 -2.320 1.00 0.00 H new ATOM 238 N GLU A 17 1.897 4.715 -1.594 1.00 0.00 N ATOM 239 CA GLU A 17 2.879 5.556 -2.334 1.00 0.00 C ATOM 240 C GLU A 17 3.558 6.535 -1.369 1.00 0.00 C ATOM 241 O GLU A 17 4.480 7.238 -1.735 1.00 0.00 O ATOM 242 CB GLU A 17 2.153 6.343 -3.428 1.00 0.00 C ATOM 243 CG GLU A 17 2.197 5.552 -4.737 1.00 0.00 C ATOM 244 CD GLU A 17 3.344 6.068 -5.608 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.098 6.900 -5.131 1.00 0.00 O ATOM 246 OE2 GLU A 17 3.450 5.620 -6.739 1.00 0.00 O ATOM 0 H GLU A 17 0.919 4.881 -1.831 1.00 0.00 H new ATOM 0 HA GLU A 17 3.635 4.912 -2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.119 6.525 -3.135 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.623 7.317 -3.563 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.334 4.491 -4.528 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.250 5.653 -5.267 1.00 0.00 H new ATOM 253 N ASN A 18 3.115 6.586 -0.142 1.00 0.00 N ATOM 254 CA ASN A 18 3.746 7.516 0.834 1.00 0.00 C ATOM 255 C ASN A 18 4.797 6.755 1.639 1.00 0.00 C ATOM 256 O ASN A 18 5.856 7.266 1.943 1.00 0.00 O ATOM 257 CB ASN A 18 2.678 8.072 1.779 1.00 0.00 C ATOM 258 CG ASN A 18 3.260 9.242 2.577 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.203 9.876 2.147 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.734 9.554 3.730 1.00 0.00 N ATOM 0 H ASN A 18 2.346 6.025 0.225 1.00 0.00 H new ATOM 0 HA ASN A 18 4.217 8.343 0.302 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.810 8.403 1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.335 7.291 2.457 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.115 10.331 4.271 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.942 9.021 4.090 1.00 0.00 H new ATOM 267 N TYR A 19 4.509 5.531 1.984 1.00 0.00 N ATOM 268 CA TYR A 19 5.484 4.723 2.764 1.00 0.00 C ATOM 269 C TYR A 19 6.761 4.538 1.945 1.00 0.00 C ATOM 270 O TYR A 19 7.810 4.229 2.474 1.00 0.00 O ATOM 271 CB TYR A 19 4.870 3.358 3.066 1.00 0.00 C ATOM 272 CG TYR A 19 4.126 3.418 4.376 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.828 3.599 5.574 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.734 3.296 4.392 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.134 3.657 6.789 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.039 3.354 5.604 1.00 0.00 C ATOM 277 CZ TYR A 19 2.739 3.534 6.803 1.00 0.00 C ATOM 278 OH TYR A 19 2.054 3.592 8.000 1.00 0.00 O ATOM 0 H TYR A 19 3.636 5.055 1.758 1.00 0.00 H new ATOM 0 HA TYR A 19 5.724 5.233 3.697 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.192 3.067 2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.651 2.599 3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.904 3.694 5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.194 3.157 3.467 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.674 3.796 7.714 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.963 3.260 5.615 1.00 0.00 H new ATOM 0 HH TYR A 19 1.094 3.491 7.833 1.00 0.00 H new ATOM 288 N CYS A 20 6.681 4.724 0.657 1.00 0.00 N ATOM 289 CA CYS A 20 7.890 4.558 -0.196 1.00 0.00 C ATOM 290 C CYS A 20 8.704 5.854 -0.180 1.00 0.00 C ATOM 291 O CYS A 20 8.159 6.937 -0.104 1.00 0.00 O ATOM 292 CB CYS A 20 7.461 4.236 -1.629 1.00 0.00 C ATOM 293 SG CYS A 20 8.903 4.311 -2.722 1.00 0.00 S ATOM 0 H CYS A 20 5.830 4.984 0.158 1.00 0.00 H new ATOM 0 HA CYS A 20 8.502 3.742 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.011 3.244 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.702 4.945 -1.961 1.00 0.00 H new ATOM 298 N ASN A 21 10.002 5.752 -0.250 1.00 0.00 N ATOM 299 CA ASN A 21 10.845 6.980 -0.236 1.00 0.00 C ATOM 300 C ASN A 21 10.887 7.587 -1.641 1.00 0.00 C ATOM 301 O ASN A 21 10.301 6.999 -2.535 1.00 0.00 O ATOM 302 CB ASN A 21 12.264 6.617 0.204 1.00 0.00 C ATOM 303 CG ASN A 21 13.070 7.898 0.434 1.00 0.00 C ATOM 304 OD1 ASN A 21 13.850 8.298 -0.406 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.912 8.562 1.546 1.00 0.00 N ATOM 0 H ASN A 21 10.515 4.873 -0.316 1.00 0.00 H new ATOM 0 HA ASN A 21 10.421 7.704 0.460 1.00 0.00 H new ATOM 0 HB2 ASN A 21 12.232 6.025 1.119 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.746 6.003 -0.556 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.444 9.417 1.709 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.257 8.226 2.252 1.00 0.00 H new ATOM 377 N HIS B 5 -7.540 -5.516 0.717 1.00 0.00 N ATOM 378 CA HIS B 5 -7.224 -5.940 2.115 1.00 0.00 C ATOM 379 C HIS B 5 -5.706 -5.964 2.319 1.00 0.00 C ATOM 380 O HIS B 5 -5.180 -5.316 3.202 1.00 0.00 O ATOM 381 CB HIS B 5 -7.800 -7.333 2.381 1.00 0.00 C ATOM 382 CG HIS B 5 -8.455 -7.354 3.736 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.431 -6.568 4.296 1.00 0.00 N flip ATOM 384 CD2 HIS B 5 -8.115 -8.284 4.706 1.00 0.00 C flip ATOM 385 CE1 HIS B 5 -9.693 -6.999 5.593 1.00 0.00 C flip ATOM 386 NE2 HIS B 5 -8.873 -8.035 5.789 1.00 0.00 N flip ATOM 0 HA HIS B 5 -7.670 -5.229 2.811 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.526 -7.591 1.610 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.008 -8.080 2.336 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -7.376 -9.066 4.610 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -10.406 -6.585 6.291 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -8.827 -8.572 6.655 1.00 0.00 H new ATOM 394 N LEU B 6 -4.995 -6.705 1.512 1.00 0.00 N ATOM 395 CA LEU B 6 -3.515 -6.765 1.666 1.00 0.00 C ATOM 396 C LEU B 6 -3.158 -6.916 3.147 1.00 0.00 C ATOM 397 O LEU B 6 -2.947 -5.945 3.846 1.00 0.00 O ATOM 398 CB LEU B 6 -2.890 -5.475 1.128 1.00 0.00 C ATOM 399 CG LEU B 6 -3.380 -5.218 -0.298 1.00 0.00 C ATOM 400 CD1 LEU B 6 -2.646 -4.006 -0.875 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.094 -6.446 -1.166 1.00 0.00 C ATOM 0 H LEU B 6 -5.376 -7.271 0.754 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.131 -7.619 1.108 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.156 -4.636 1.771 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.803 -5.554 1.140 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.453 -5.025 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -2.993 -3.820 -1.891 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.847 -3.131 -0.257 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.574 -4.202 -0.888 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.443 -6.263 -2.182 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.021 -6.640 -1.180 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.613 -7.311 -0.754 1.00 0.00 H new ATOM 413 N CYS B 7 -3.087 -8.125 3.631 1.00 0.00 N ATOM 414 CA CYS B 7 -2.740 -8.334 5.064 1.00 0.00 C ATOM 415 C CYS B 7 -1.645 -9.395 5.172 1.00 0.00 C ATOM 416 O CYS B 7 -1.913 -10.559 5.400 1.00 0.00 O ATOM 417 CB CYS B 7 -3.981 -8.798 5.831 1.00 0.00 C ATOM 418 SG CYS B 7 -3.595 -8.900 7.597 1.00 0.00 S ATOM 0 H CYS B 7 -3.254 -8.977 3.096 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.382 -7.397 5.491 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.804 -8.102 5.667 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.307 -9.770 5.462 1.00 0.00 H new ATOM 423 N GLY B 8 -0.411 -9.003 5.008 1.00 0.00 N ATOM 424 CA GLY B 8 0.705 -9.987 5.095 1.00 0.00 C ATOM 425 C GLY B 8 1.674 -9.758 3.934 1.00 0.00 C ATOM 426 O GLY B 8 1.927 -8.638 3.538 1.00 0.00 O ATOM 0 H GLY B 8 -0.127 -8.042 4.817 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.227 -9.879 6.046 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.312 -11.003 5.061 1.00 0.00 H new ATOM 430 N SER B 9 2.216 -10.809 3.382 1.00 0.00 N ATOM 431 CA SER B 9 3.165 -10.645 2.245 1.00 0.00 C ATOM 432 C SER B 9 2.472 -9.882 1.114 1.00 0.00 C ATOM 433 O SER B 9 3.057 -9.029 0.477 1.00 0.00 O ATOM 434 CB SER B 9 3.599 -12.020 1.738 1.00 0.00 C ATOM 435 OG SER B 9 4.453 -12.627 2.699 1.00 0.00 O ATOM 0 H SER B 9 2.043 -11.772 3.669 1.00 0.00 H new ATOM 0 HA SER B 9 4.041 -10.089 2.580 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.726 -12.648 1.563 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.118 -11.922 0.784 1.00 0.00 H new ATOM 0 HG SER B 9 4.732 -13.510 2.378 1.00 0.00 H new ATOM 441 N GLU B 10 1.227 -10.182 0.863 1.00 0.00 N ATOM 442 CA GLU B 10 0.491 -9.482 -0.219 1.00 0.00 C ATOM 443 C GLU B 10 0.698 -7.971 -0.090 1.00 0.00 C ATOM 444 O GLU B 10 1.012 -7.295 -1.048 1.00 0.00 O ATOM 445 CB GLU B 10 -1.003 -9.806 -0.111 1.00 0.00 C ATOM 446 CG GLU B 10 -1.379 -10.125 1.338 1.00 0.00 C ATOM 447 CD GLU B 10 -1.469 -11.642 1.518 1.00 0.00 C ATOM 448 OE1 GLU B 10 -1.110 -12.351 0.592 1.00 0.00 O ATOM 449 OE2 GLU B 10 -1.893 -12.069 2.578 1.00 0.00 O ATOM 0 H GLU B 10 0.688 -10.887 1.366 1.00 0.00 H new ATOM 0 HA GLU B 10 0.867 -9.815 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -1.591 -8.961 -0.468 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -1.244 -10.655 -0.751 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -0.635 -9.711 2.018 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.333 -9.661 1.588 1.00 0.00 H new ATOM 456 N LEU B 11 0.525 -7.435 1.088 1.00 0.00 N ATOM 457 CA LEU B 11 0.716 -5.967 1.270 1.00 0.00 C ATOM 458 C LEU B 11 2.122 -5.578 0.810 1.00 0.00 C ATOM 459 O LEU B 11 2.310 -4.603 0.110 1.00 0.00 O ATOM 460 CB LEU B 11 0.540 -5.603 2.745 1.00 0.00 C ATOM 461 CG LEU B 11 -0.364 -4.374 2.877 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.226 -3.786 4.282 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.042 -3.317 1.843 1.00 0.00 C ATOM 0 H LEU B 11 0.261 -7.948 1.929 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.024 -5.429 0.677 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.106 -6.444 3.286 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.511 -5.400 3.196 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.398 -4.671 2.704 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.870 -2.911 4.375 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.520 -4.533 5.019 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.810 -3.494 4.454 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.604 -2.445 1.941 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.078 -3.022 2.012 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.058 -3.732 0.840 1.00 0.00 H new ATOM 475 N VAL B 12 3.113 -6.337 1.194 1.00 0.00 N ATOM 476 CA VAL B 12 4.505 -6.015 0.776 1.00 0.00 C ATOM 477 C VAL B 12 4.608 -6.110 -0.752 1.00 0.00 C ATOM 478 O VAL B 12 5.444 -5.479 -1.368 1.00 0.00 O ATOM 479 CB VAL B 12 5.479 -6.993 1.471 1.00 0.00 C ATOM 480 CG1 VAL B 12 6.265 -7.831 0.454 1.00 0.00 C ATOM 481 CG2 VAL B 12 6.466 -6.189 2.316 1.00 0.00 C ATOM 0 H VAL B 12 3.017 -7.167 1.780 1.00 0.00 H new ATOM 0 HA VAL B 12 4.770 -5.000 1.072 1.00 0.00 H new ATOM 0 HB VAL B 12 4.894 -7.672 2.091 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.939 -8.506 0.982 1.00 0.00 H new ATOM 0 HG12 VAL B 12 5.571 -8.412 -0.153 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.845 -7.171 -0.191 1.00 0.00 H new ATOM 0 HG21 VAL B 12 7.159 -6.869 2.812 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.024 -5.507 1.674 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.921 -5.616 3.066 1.00 0.00 H new ATOM 491 N GLU B 13 3.766 -6.895 -1.363 1.00 0.00 N ATOM 492 CA GLU B 13 3.819 -7.029 -2.844 1.00 0.00 C ATOM 493 C GLU B 13 3.285 -5.749 -3.489 1.00 0.00 C ATOM 494 O GLU B 13 3.849 -5.240 -4.439 1.00 0.00 O ATOM 495 CB GLU B 13 2.961 -8.220 -3.279 1.00 0.00 C ATOM 496 CG GLU B 13 3.686 -9.523 -2.939 1.00 0.00 C ATOM 497 CD GLU B 13 4.403 -10.048 -4.184 1.00 0.00 C ATOM 498 OE1 GLU B 13 5.490 -9.569 -4.464 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.855 -10.923 -4.834 1.00 0.00 O ATOM 0 H GLU B 13 3.044 -7.449 -0.901 1.00 0.00 H new ATOM 0 HA GLU B 13 4.850 -7.191 -3.160 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.994 -8.188 -2.777 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.766 -8.169 -4.350 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.404 -9.353 -2.137 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.974 -10.264 -2.577 1.00 0.00 H new ATOM 506 N ALA B 14 2.205 -5.221 -2.982 1.00 0.00 N ATOM 507 CA ALA B 14 1.640 -3.971 -3.566 1.00 0.00 C ATOM 508 C ALA B 14 2.671 -2.850 -3.443 1.00 0.00 C ATOM 509 O ALA B 14 2.836 -2.042 -4.337 1.00 0.00 O ATOM 510 CB ALA B 14 0.372 -3.578 -2.807 1.00 0.00 C ATOM 0 H ALA B 14 1.689 -5.601 -2.188 1.00 0.00 H new ATOM 0 HA ALA B 14 1.397 -4.136 -4.616 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.040 -2.664 -3.235 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.363 -4.379 -2.887 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.613 -3.410 -1.757 1.00 0.00 H new ATOM 516 N LEU B 15 3.365 -2.793 -2.341 1.00 0.00 N ATOM 517 CA LEU B 15 4.386 -1.726 -2.157 1.00 0.00 C ATOM 518 C LEU B 15 5.640 -2.076 -2.961 1.00 0.00 C ATOM 519 O LEU B 15 6.391 -1.211 -3.366 1.00 0.00 O ATOM 520 CB LEU B 15 4.741 -1.612 -0.674 1.00 0.00 C ATOM 521 CG LEU B 15 3.589 -0.933 0.069 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.560 -1.414 1.520 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.789 0.583 0.036 1.00 0.00 C ATOM 0 H LEU B 15 3.269 -3.441 -1.559 1.00 0.00 H new ATOM 0 HA LEU B 15 3.987 -0.774 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.927 -2.601 -0.255 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.658 -1.036 -0.551 1.00 0.00 H new ATOM 0 HG LEU B 15 2.645 -1.187 -0.413 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.739 -0.929 2.048 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.418 -2.494 1.542 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.503 -1.162 2.006 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.969 1.070 0.565 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.733 0.836 0.518 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.807 0.925 -0.999 1.00 0.00 H new ATOM 535 N GLU B 16 5.870 -3.338 -3.202 1.00 0.00 N ATOM 536 CA GLU B 16 7.071 -3.737 -3.987 1.00 0.00 C ATOM 537 C GLU B 16 7.027 -3.047 -5.350 1.00 0.00 C ATOM 538 O GLU B 16 8.045 -2.703 -5.918 1.00 0.00 O ATOM 539 CB GLU B 16 7.075 -5.256 -4.180 1.00 0.00 C ATOM 540 CG GLU B 16 8.311 -5.667 -4.981 1.00 0.00 C ATOM 541 CD GLU B 16 8.407 -7.193 -5.021 1.00 0.00 C ATOM 542 OE1 GLU B 16 7.370 -7.830 -5.088 1.00 0.00 O ATOM 543 OE2 GLU B 16 9.517 -7.697 -4.983 1.00 0.00 O ATOM 0 H GLU B 16 5.279 -4.108 -2.890 1.00 0.00 H new ATOM 0 HA GLU B 16 7.975 -3.441 -3.454 1.00 0.00 H new ATOM 0 HB2 GLU B 16 7.074 -5.756 -3.211 1.00 0.00 H new ATOM 0 HB3 GLU B 16 6.170 -5.569 -4.701 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.250 -5.269 -5.994 1.00 0.00 H new ATOM 0 HG3 GLU B 16 9.208 -5.247 -4.527 1.00 0.00 H new ATOM 550 N LEU B 17 5.851 -2.838 -5.875 1.00 0.00 N ATOM 551 CA LEU B 17 5.731 -2.166 -7.198 1.00 0.00 C ATOM 552 C LEU B 17 5.378 -0.693 -6.986 1.00 0.00 C ATOM 553 O LEU B 17 5.659 0.150 -7.814 1.00 0.00 O ATOM 554 CB LEU B 17 4.630 -2.844 -8.015 1.00 0.00 C ATOM 555 CG LEU B 17 5.004 -2.826 -9.497 1.00 0.00 C ATOM 556 CD1 LEU B 17 4.460 -4.085 -10.176 1.00 0.00 C ATOM 557 CD2 LEU B 17 4.398 -1.588 -10.162 1.00 0.00 C ATOM 0 H LEU B 17 4.966 -3.105 -5.443 1.00 0.00 H new ATOM 0 HA LEU B 17 6.677 -2.240 -7.734 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.493 -3.871 -7.677 1.00 0.00 H new ATOM 0 HB3 LEU B 17 3.681 -2.329 -7.863 1.00 0.00 H new ATOM 0 HG LEU B 17 6.089 -2.798 -9.596 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.727 -4.072 -11.233 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.890 -4.968 -9.704 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.375 -4.112 -10.076 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.665 -1.575 -11.219 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.313 -1.616 -10.062 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.784 -0.690 -9.680 1.00 0.00 H new ATOM 569 N VAL B 18 4.761 -0.379 -5.879 1.00 0.00 N ATOM 570 CA VAL B 18 4.388 1.037 -5.608 1.00 0.00 C ATOM 571 C VAL B 18 5.643 1.829 -5.235 1.00 0.00 C ATOM 572 O VAL B 18 5.647 3.045 -5.237 1.00 0.00 O ATOM 573 CB VAL B 18 3.336 1.074 -4.476 1.00 0.00 C ATOM 574 CG1 VAL B 18 3.834 1.859 -3.254 1.00 0.00 C ATOM 575 CG2 VAL B 18 2.074 1.749 -5.000 1.00 0.00 C ATOM 0 H VAL B 18 4.499 -1.043 -5.151 1.00 0.00 H new ATOM 0 HA VAL B 18 3.952 1.495 -6.496 1.00 0.00 H new ATOM 0 HB VAL B 18 3.141 0.047 -4.167 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.063 1.860 -2.483 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.737 1.390 -2.864 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.055 2.885 -3.546 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.324 1.781 -4.210 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.310 2.765 -5.318 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.685 1.185 -5.847 1.00 0.00 H new ATOM 585 N CYS B 19 6.710 1.152 -4.916 1.00 0.00 N ATOM 586 CA CYS B 19 7.956 1.874 -4.547 1.00 0.00 C ATOM 587 C CYS B 19 9.016 1.642 -5.626 1.00 0.00 C ATOM 588 O CYS B 19 9.388 2.546 -6.350 1.00 0.00 O ATOM 589 CB CYS B 19 8.470 1.353 -3.203 1.00 0.00 C ATOM 590 SG CYS B 19 9.738 2.478 -2.567 1.00 0.00 S ATOM 0 H CYS B 19 6.772 0.134 -4.895 1.00 0.00 H new ATOM 0 HA CYS B 19 7.748 2.941 -4.465 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.647 1.275 -2.492 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.884 0.352 -3.323 1.00 0.00 H new ATOM 595 N GLY B 20 9.502 0.436 -5.744 1.00 0.00 N ATOM 596 CA GLY B 20 10.535 0.145 -6.778 1.00 0.00 C ATOM 597 C GLY B 20 11.859 -0.208 -6.099 1.00 0.00 C ATOM 598 O GLY B 20 11.996 -1.249 -5.487 1.00 0.00 O ATOM 0 H GLY B 20 9.228 -0.360 -5.169 1.00 0.00 H new ATOM 0 HA2 GLY B 20 10.208 -0.681 -7.410 1.00 0.00 H new ATOM 0 HA3 GLY B 20 10.668 1.011 -7.427 1.00 0.00 H new ATOM 602 N GLU B 21 12.836 0.651 -6.201 1.00 0.00 N ATOM 603 CA GLU B 21 14.151 0.365 -5.561 1.00 0.00 C ATOM 604 C GLU B 21 14.241 1.102 -4.224 1.00 0.00 C ATOM 605 O GLU B 21 14.867 0.639 -3.291 1.00 0.00 O ATOM 606 CB GLU B 21 15.278 0.840 -6.481 1.00 0.00 C ATOM 607 CG GLU B 21 15.279 2.370 -6.539 1.00 0.00 C ATOM 608 CD GLU B 21 15.800 2.828 -7.903 1.00 0.00 C ATOM 609 OE1 GLU B 21 16.169 1.975 -8.692 1.00 0.00 O ATOM 610 OE2 GLU B 21 15.821 4.027 -8.134 1.00 0.00 O ATOM 0 H GLU B 21 12.780 1.539 -6.700 1.00 0.00 H new ATOM 0 HA GLU B 21 14.246 -0.707 -5.391 1.00 0.00 H new ATOM 0 HB2 GLU B 21 16.238 0.479 -6.114 1.00 0.00 H new ATOM 0 HB3 GLU B 21 15.144 0.428 -7.481 1.00 0.00 H new ATOM 0 HG2 GLU B 21 14.271 2.751 -6.376 1.00 0.00 H new ATOM 0 HG3 GLU B 21 15.905 2.774 -5.744 1.00 0.00 H new ATOM 617 N ARG B 22 13.621 2.246 -4.124 1.00 0.00 N ATOM 618 CA ARG B 22 13.672 3.015 -2.849 1.00 0.00 C ATOM 619 C ARG B 22 13.078 2.174 -1.716 1.00 0.00 C ATOM 620 O ARG B 22 13.264 2.466 -0.553 1.00 0.00 O ATOM 621 CB ARG B 22 12.862 4.302 -3.001 1.00 0.00 C ATOM 622 CG ARG B 22 13.683 5.332 -3.777 1.00 0.00 C ATOM 623 CD ARG B 22 12.838 6.587 -3.999 1.00 0.00 C ATOM 624 NE ARG B 22 13.017 7.072 -5.405 1.00 0.00 N ATOM 625 CZ ARG B 22 14.208 7.246 -5.917 1.00 0.00 C ATOM 626 NH1 ARG B 22 15.274 7.184 -5.164 1.00 0.00 N ATOM 627 NH2 ARG B 22 14.329 7.538 -7.183 1.00 0.00 N ATOM 0 H ARG B 22 13.081 2.682 -4.871 1.00 0.00 H new ATOM 0 HA ARG B 22 14.708 3.258 -2.615 1.00 0.00 H new ATOM 0 HB2 ARG B 22 11.928 4.097 -3.524 1.00 0.00 H new ATOM 0 HB3 ARG B 22 12.598 4.696 -2.020 1.00 0.00 H new ATOM 0 HG2 ARG B 22 14.589 5.582 -3.225 1.00 0.00 H new ATOM 0 HG3 ARG B 22 13.997 4.917 -4.735 1.00 0.00 H new ATOM 0 HD2 ARG B 22 11.787 6.368 -3.810 1.00 0.00 H new ATOM 0 HD3 ARG B 22 13.133 7.365 -3.295 1.00 0.00 H new ATOM 0 HE ARG B 22 12.194 7.270 -5.974 1.00 0.00 H new ATOM 0 HH11 ARG B 22 15.183 6.998 -4.165 1.00 0.00 H new ATOM 0 HH12 ARG B 22 16.197 7.321 -5.575 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.498 7.629 -7.767 1.00 0.00 H new ATOM 0 HH22 ARG B 22 15.255 7.675 -7.589 1.00 0.00 H new ATOM 641 N GLY B 23 12.364 1.132 -2.047 1.00 0.00 N ATOM 642 CA GLY B 23 11.759 0.283 -0.982 1.00 0.00 C ATOM 643 C GLY B 23 10.919 1.159 -0.052 1.00 0.00 C ATOM 644 O GLY B 23 10.966 2.370 -0.116 1.00 0.00 O ATOM 0 H GLY B 23 12.174 0.833 -3.004 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.137 -0.493 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY B 23 12.541 -0.222 -0.416 1.00 0.00 H new ATOM 648 N PHE B 24 10.150 0.557 0.812 1.00 0.00 N ATOM 649 CA PHE B 24 9.308 1.361 1.741 1.00 0.00 C ATOM 650 C PHE B 24 9.589 0.935 3.184 1.00 0.00 C ATOM 651 O PHE B 24 10.523 0.208 3.456 1.00 0.00 O ATOM 652 CB PHE B 24 7.827 1.144 1.417 1.00 0.00 C ATOM 653 CG PHE B 24 7.626 -0.235 0.841 1.00 0.00 C ATOM 654 CD1 PHE B 24 7.982 -0.484 -0.485 1.00 0.00 C ATOM 655 CD2 PHE B 24 7.085 -1.257 1.628 1.00 0.00 C ATOM 656 CE1 PHE B 24 7.800 -1.760 -1.032 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.899 -2.533 1.083 1.00 0.00 C ATOM 658 CZ PHE B 24 7.257 -2.785 -0.247 1.00 0.00 C ATOM 0 H PHE B 24 10.068 -0.454 0.915 1.00 0.00 H new ATOM 0 HA PHE B 24 9.548 2.418 1.623 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.227 1.262 2.319 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.487 1.898 0.707 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.398 0.308 -1.090 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.811 -1.062 2.654 1.00 0.00 H new ATOM 0 HE1 PHE B 24 8.078 -1.954 -2.058 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.479 -3.323 1.688 1.00 0.00 H new ATOM 0 HZ PHE B 24 7.114 -3.770 -0.667 1.00 0.00 H new ATOM 668 N PHE B 25 8.793 1.391 4.111 1.00 0.00 N ATOM 669 CA PHE B 25 9.020 1.021 5.537 1.00 0.00 C ATOM 670 C PHE B 25 8.619 -0.439 5.766 1.00 0.00 C ATOM 671 O PHE B 25 9.261 -1.158 6.505 1.00 0.00 O ATOM 672 CB PHE B 25 8.180 1.927 6.437 1.00 0.00 C ATOM 673 CG PHE B 25 8.987 3.144 6.821 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.207 4.162 5.886 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.517 3.254 8.111 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.957 5.291 6.242 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.267 4.381 8.469 1.00 0.00 C ATOM 678 CZ PHE B 25 10.486 5.399 7.534 1.00 0.00 C ATOM 0 H PHE B 25 7.995 2.004 3.943 1.00 0.00 H new ATOM 0 HA PHE B 25 10.076 1.144 5.776 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.270 2.230 5.919 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.872 1.385 7.331 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.799 4.077 4.890 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.347 2.468 8.832 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.127 6.077 5.521 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.676 4.464 9.465 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.064 6.269 7.809 1.00 0.00 H new ATOM 688 N TYR B 26 7.562 -0.883 5.143 1.00 0.00 N ATOM 689 CA TYR B 26 7.124 -2.295 5.334 1.00 0.00 C ATOM 690 C TYR B 26 7.979 -3.220 4.466 1.00 0.00 C ATOM 691 O TYR B 26 7.544 -3.697 3.438 1.00 0.00 O ATOM 692 CB TYR B 26 5.655 -2.431 4.926 1.00 0.00 C ATOM 693 CG TYR B 26 5.173 -3.828 5.236 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.512 -4.433 6.453 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.387 -4.519 4.307 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.063 -5.726 6.740 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.938 -5.814 4.594 1.00 0.00 C ATOM 698 CZ TYR B 26 4.276 -6.418 5.811 1.00 0.00 C ATOM 699 OH TYR B 26 3.835 -7.695 6.093 1.00 0.00 O ATOM 0 H TYR B 26 6.983 -0.330 4.511 1.00 0.00 H new ATOM 0 HA TYR B 26 7.241 -2.571 6.382 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.049 -1.699 5.460 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.541 -2.223 3.862 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.120 -3.901 7.170 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.127 -4.053 3.368 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.323 -6.191 7.679 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.331 -6.347 3.877 1.00 0.00 H new ATOM 0 HH TYR B 26 3.274 -8.017 5.357 1.00 0.00 H new