USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=7 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= -1.15 K(o=-1.1,f=-2.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -68:sc= 0.993 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00414 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.8! C(o=-3.8!,f=-6.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.512 USER MOD Single : A 21 ASN : amide:sc= -3.8! C(o=-3.8!,f=-8.2!) USER MOD Single : B 5 HIS : no HD1:sc= -0.18 X(o=-0.18,f=-0.0097) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.942 3.211 9.353 1.00 0.00 N ATOM 11 CA ILE A 2 -1.197 2.806 7.941 1.00 0.00 C ATOM 12 C ILE A 2 -1.969 1.484 7.918 1.00 0.00 C ATOM 13 O ILE A 2 -2.887 1.306 7.144 1.00 0.00 O ATOM 14 CB ILE A 2 0.137 2.627 7.214 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.127 2.278 5.749 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.928 1.495 7.870 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.188 1.881 5.075 1.00 0.00 C ATOM 0 HA ILE A 2 -1.784 3.578 7.443 1.00 0.00 H new ATOM 0 HB ILE A 2 0.710 3.552 7.273 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.844 1.460 5.682 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.569 3.131 5.235 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.878 1.368 7.352 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.115 1.740 8.916 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.356 0.569 7.811 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.001 1.632 4.030 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.890 2.713 5.129 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.611 1.015 5.584 1.00 0.00 H new ATOM 29 N VAL A 3 -1.606 0.555 8.761 1.00 0.00 N ATOM 30 CA VAL A 3 -2.323 -0.751 8.783 1.00 0.00 C ATOM 31 C VAL A 3 -3.515 -0.664 9.738 1.00 0.00 C ATOM 32 O VAL A 3 -4.614 -1.067 9.415 1.00 0.00 O ATOM 33 CB VAL A 3 -1.373 -1.853 9.261 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.793 -3.192 8.651 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.057 -1.525 8.826 1.00 0.00 C ATOM 0 H VAL A 3 -0.845 0.644 9.434 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.675 -0.984 7.778 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.416 -1.917 10.348 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.116 -3.975 8.992 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.810 -3.430 8.962 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.752 -3.125 7.564 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.731 -2.311 9.168 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.100 -1.457 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.360 -0.573 9.261 1.00 0.00 H new ATOM 45 N GLU A 4 -3.304 -0.140 10.915 1.00 0.00 N ATOM 46 CA GLU A 4 -4.421 -0.029 11.892 1.00 0.00 C ATOM 47 C GLU A 4 -5.289 1.183 11.547 1.00 0.00 C ATOM 48 O GLU A 4 -6.213 1.519 12.261 1.00 0.00 O ATOM 49 CB GLU A 4 -3.849 0.141 13.300 1.00 0.00 C ATOM 50 CG GLU A 4 -4.972 0.005 14.330 1.00 0.00 C ATOM 51 CD GLU A 4 -4.668 -1.167 15.263 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.876 -2.013 14.881 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.231 -1.200 16.344 1.00 0.00 O ATOM 0 H GLU A 4 -2.405 0.216 11.241 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.029 -0.933 11.850 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.080 -0.609 13.484 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.372 1.116 13.394 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.066 0.926 14.905 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.925 -0.155 13.826 1.00 0.00 H new ATOM 60 N GLN A 5 -5.001 1.844 10.460 1.00 0.00 N ATOM 61 CA GLN A 5 -5.813 3.034 10.079 1.00 0.00 C ATOM 62 C GLN A 5 -6.505 2.779 8.738 1.00 0.00 C ATOM 63 O GLN A 5 -7.697 2.968 8.599 1.00 0.00 O ATOM 64 CB GLN A 5 -4.901 4.256 9.957 1.00 0.00 C ATOM 65 CG GLN A 5 -5.453 5.392 10.820 1.00 0.00 C ATOM 66 CD GLN A 5 -6.919 5.641 10.461 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.803 4.993 10.983 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.217 6.561 9.584 1.00 0.00 N ATOM 0 H GLN A 5 -4.241 1.613 9.821 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.567 3.216 10.845 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.890 4.002 10.275 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.838 4.573 8.916 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.365 5.136 11.876 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.870 6.299 10.662 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.475 7.106 9.145 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.192 6.735 9.338 1.00 0.00 H new ATOM 77 N CYS A 6 -5.768 2.356 7.747 1.00 0.00 N ATOM 78 CA CYS A 6 -6.389 2.093 6.417 1.00 0.00 C ATOM 79 C CYS A 6 -7.090 0.735 6.438 1.00 0.00 C ATOM 80 O CYS A 6 -8.085 0.529 5.772 1.00 0.00 O ATOM 81 CB CYS A 6 -5.305 2.090 5.336 1.00 0.00 C ATOM 82 SG CYS A 6 -5.031 3.781 4.752 1.00 0.00 S ATOM 0 H CYS A 6 -4.764 2.181 7.800 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.117 2.874 6.199 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.379 1.677 5.736 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.606 1.451 4.506 1.00 0.00 H new ATOM 87 N CYS A 7 -6.582 -0.195 7.200 1.00 0.00 N ATOM 88 CA CYS A 7 -7.224 -1.538 7.261 1.00 0.00 C ATOM 89 C CYS A 7 -8.716 -1.377 7.555 1.00 0.00 C ATOM 90 O CYS A 7 -9.556 -1.943 6.883 1.00 0.00 O ATOM 91 CB CYS A 7 -6.572 -2.368 8.369 1.00 0.00 C ATOM 92 SG CYS A 7 -7.472 -3.927 8.562 1.00 0.00 S ATOM 0 H CYS A 7 -5.752 -0.083 7.782 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.094 -2.045 6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.528 -2.566 8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.580 -1.813 9.307 1.00 0.00 H new ATOM 97 N THR A 8 -9.054 -0.608 8.554 1.00 0.00 N ATOM 98 CA THR A 8 -10.493 -0.412 8.887 1.00 0.00 C ATOM 99 C THR A 8 -11.148 0.480 7.830 1.00 0.00 C ATOM 100 O THR A 8 -10.604 1.491 7.433 1.00 0.00 O ATOM 101 CB THR A 8 -10.611 0.256 10.258 1.00 0.00 C ATOM 102 OG1 THR A 8 -11.981 0.485 10.556 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.860 1.586 10.241 1.00 0.00 C ATOM 0 H THR A 8 -8.397 -0.108 9.153 1.00 0.00 H new ATOM 0 HA THR A 8 -10.995 -1.379 8.906 1.00 0.00 H new ATOM 0 HB THR A 8 -10.179 -0.394 11.019 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.058 0.911 11.435 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.943 2.063 11.217 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.809 1.408 10.013 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.291 2.237 9.481 1.00 0.00 H new ATOM 111 N SER A 9 -12.312 0.112 7.371 1.00 0.00 N ATOM 112 CA SER A 9 -13.003 0.939 6.342 1.00 0.00 C ATOM 113 C SER A 9 -12.258 0.826 5.009 1.00 0.00 C ATOM 114 O SER A 9 -11.174 0.280 4.938 1.00 0.00 O ATOM 115 CB SER A 9 -13.020 2.399 6.793 1.00 0.00 C ATOM 116 OG SER A 9 -11.910 3.079 6.224 1.00 0.00 O ATOM 0 H SER A 9 -12.815 -0.726 7.664 1.00 0.00 H new ATOM 0 HA SER A 9 -14.026 0.583 6.217 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.950 2.876 6.485 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.978 2.456 7.881 1.00 0.00 H new ATOM 0 HG SER A 9 -11.080 2.734 6.614 1.00 0.00 H new ATOM 122 N ILE A 10 -12.830 1.338 3.953 1.00 0.00 N ATOM 123 CA ILE A 10 -12.152 1.260 2.628 1.00 0.00 C ATOM 124 C ILE A 10 -11.105 2.371 2.523 1.00 0.00 C ATOM 125 O ILE A 10 -11.408 3.489 2.158 1.00 0.00 O ATOM 126 CB ILE A 10 -13.186 1.430 1.512 1.00 0.00 C ATOM 127 CG1 ILE A 10 -14.523 0.830 1.954 1.00 0.00 C ATOM 128 CG2 ILE A 10 -12.700 0.713 0.252 1.00 0.00 C ATOM 129 CD1 ILE A 10 -14.291 -0.560 2.546 1.00 0.00 C ATOM 0 H ILE A 10 -13.736 1.806 3.951 1.00 0.00 H new ATOM 0 HA ILE A 10 -11.665 0.290 2.528 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.317 2.491 1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -14.997 1.476 2.693 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -15.203 0.766 1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.436 0.834 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.749 1.141 -0.066 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.567 -0.348 0.465 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -15.244 -0.985 2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.836 -1.205 1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -13.627 -0.483 3.407 1.00 0.00 H new ATOM 141 N CYS A 11 -9.873 2.070 2.836 1.00 0.00 N ATOM 142 CA CYS A 11 -8.807 3.108 2.748 1.00 0.00 C ATOM 143 C CYS A 11 -8.135 3.025 1.379 1.00 0.00 C ATOM 144 O CYS A 11 -8.223 2.025 0.693 1.00 0.00 O ATOM 145 CB CYS A 11 -7.767 2.868 3.844 1.00 0.00 C ATOM 146 SG CYS A 11 -6.859 4.403 4.160 1.00 0.00 S ATOM 0 H CYS A 11 -9.560 1.151 3.148 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.248 4.096 2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.256 2.528 4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.077 2.081 3.540 1.00 0.00 H new ATOM 151 N SER A 12 -7.463 4.066 0.969 1.00 0.00 N ATOM 152 CA SER A 12 -6.788 4.040 -0.358 1.00 0.00 C ATOM 153 C SER A 12 -5.274 4.158 -0.168 1.00 0.00 C ATOM 154 O SER A 12 -4.799 4.560 0.875 1.00 0.00 O ATOM 155 CB SER A 12 -7.289 5.210 -1.206 1.00 0.00 C ATOM 156 OG SER A 12 -7.939 6.154 -0.364 1.00 0.00 O ATOM 0 H SER A 12 -7.353 4.932 1.496 1.00 0.00 H new ATOM 0 HA SER A 12 -7.016 3.101 -0.862 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.455 5.682 -1.725 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.978 4.852 -1.970 1.00 0.00 H new ATOM 0 HG SER A 12 -8.260 6.907 -0.903 1.00 0.00 H new ATOM 162 N LEU A 13 -4.512 3.808 -1.169 1.00 0.00 N ATOM 163 CA LEU A 13 -3.030 3.898 -1.046 1.00 0.00 C ATOM 164 C LEU A 13 -2.625 5.353 -0.803 1.00 0.00 C ATOM 165 O LEU A 13 -1.502 5.644 -0.440 1.00 0.00 O ATOM 166 CB LEU A 13 -2.380 3.398 -2.339 1.00 0.00 C ATOM 167 CG LEU A 13 -2.177 1.885 -2.256 1.00 0.00 C ATOM 168 CD1 LEU A 13 -3.040 1.196 -3.312 1.00 0.00 C ATOM 169 CD2 LEU A 13 -0.704 1.556 -2.508 1.00 0.00 C ATOM 0 H LEU A 13 -4.853 3.464 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.697 3.284 -0.209 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.009 3.645 -3.194 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.423 3.896 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.465 1.533 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.895 0.117 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.089 1.432 -3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.752 1.547 -4.303 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.557 0.478 -2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.417 1.908 -3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.087 2.048 -1.756 1.00 0.00 H new ATOM 181 N TYR A 14 -3.529 6.272 -1.007 1.00 0.00 N ATOM 182 CA TYR A 14 -3.195 7.708 -0.791 1.00 0.00 C ATOM 183 C TYR A 14 -2.688 7.911 0.639 1.00 0.00 C ATOM 184 O TYR A 14 -2.080 8.914 0.953 1.00 0.00 O ATOM 185 CB TYR A 14 -4.447 8.558 -1.014 1.00 0.00 C ATOM 186 CG TYR A 14 -4.047 9.925 -1.520 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.574 10.893 -0.625 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.149 10.222 -2.883 1.00 0.00 C ATOM 189 CE1 TYR A 14 -3.203 12.158 -1.095 1.00 0.00 C ATOM 190 CE2 TYR A 14 -3.779 11.487 -3.353 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.305 12.455 -2.460 1.00 0.00 C ATOM 192 OH TYR A 14 -2.940 13.704 -2.923 1.00 0.00 O ATOM 0 H TYR A 14 -4.485 6.090 -1.314 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.418 8.009 -1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.106 8.071 -1.733 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.005 8.653 -0.083 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.496 10.663 0.427 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.513 9.475 -3.573 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.838 12.905 -0.405 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.859 11.717 -4.405 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.071 13.744 -3.893 1.00 0.00 H new ATOM 202 N GLN A 15 -2.934 6.970 1.510 1.00 0.00 N ATOM 203 CA GLN A 15 -2.463 7.120 2.917 1.00 0.00 C ATOM 204 C GLN A 15 -1.048 6.554 3.050 1.00 0.00 C ATOM 205 O GLN A 15 -0.237 7.063 3.797 1.00 0.00 O ATOM 206 CB GLN A 15 -3.404 6.362 3.858 1.00 0.00 C ATOM 207 CG GLN A 15 -3.491 7.104 5.193 1.00 0.00 C ATOM 208 CD GLN A 15 -4.105 6.185 6.250 1.00 0.00 C ATOM 209 OE1 GLN A 15 -3.470 5.255 6.707 1.00 0.00 O ATOM 210 NE2 GLN A 15 -5.322 6.409 6.664 1.00 0.00 N ATOM 0 H GLN A 15 -3.439 6.107 1.309 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.457 8.177 3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.394 6.278 3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.039 5.347 4.016 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.498 7.425 5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.097 8.003 5.082 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.856 7.189 6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.740 5.804 7.371 1.00 0.00 H new ATOM 219 N LEU A 16 -0.747 5.506 2.336 1.00 0.00 N ATOM 220 CA LEU A 16 0.616 4.911 2.428 1.00 0.00 C ATOM 221 C LEU A 16 1.500 5.461 1.306 1.00 0.00 C ATOM 222 O LEU A 16 2.628 5.046 1.133 1.00 0.00 O ATOM 223 CB LEU A 16 0.517 3.390 2.304 1.00 0.00 C ATOM 224 CG LEU A 16 0.008 3.022 0.910 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.171 3.042 -0.082 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.605 1.619 0.946 1.00 0.00 C ATOM 0 H LEU A 16 -1.384 5.036 1.693 1.00 0.00 H new ATOM 0 HA LEU A 16 1.058 5.170 3.390 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.493 2.936 2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.157 2.996 3.064 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.747 3.743 0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.807 2.779 -1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.610 4.039 -0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.927 2.321 0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.968 1.355 -0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.152 0.899 1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.435 1.603 1.652 1.00 0.00 H new ATOM 238 N GLU A 17 0.996 6.391 0.539 1.00 0.00 N ATOM 239 CA GLU A 17 1.810 6.962 -0.571 1.00 0.00 C ATOM 240 C GLU A 17 2.985 7.759 0.003 1.00 0.00 C ATOM 241 O GLU A 17 3.865 8.187 -0.716 1.00 0.00 O ATOM 242 CB GLU A 17 0.935 7.889 -1.416 1.00 0.00 C ATOM 243 CG GLU A 17 0.388 7.118 -2.616 1.00 0.00 C ATOM 244 CD GLU A 17 0.185 8.076 -3.792 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.117 8.796 -4.109 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.899 8.074 -4.351 1.00 0.00 O ATOM 0 H GLU A 17 0.057 6.779 0.634 1.00 0.00 H new ATOM 0 HA GLU A 17 2.193 6.151 -1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.113 8.279 -0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.516 8.746 -1.755 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.079 6.323 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.557 6.641 -2.355 1.00 0.00 H new ATOM 253 N ASN A 18 3.012 7.954 1.292 1.00 0.00 N ATOM 254 CA ASN A 18 4.135 8.715 1.907 1.00 0.00 C ATOM 255 C ASN A 18 5.177 7.723 2.411 1.00 0.00 C ATOM 256 O ASN A 18 6.315 8.066 2.664 1.00 0.00 O ATOM 257 CB ASN A 18 3.613 9.553 3.075 1.00 0.00 C ATOM 258 CG ASN A 18 3.808 11.039 2.763 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.101 11.598 1.949 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.745 11.705 3.380 1.00 0.00 N ATOM 0 H ASN A 18 2.305 7.619 1.946 1.00 0.00 H new ATOM 0 HA ASN A 18 4.581 9.380 1.168 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.557 9.342 3.245 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.143 9.290 3.991 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.884 12.695 3.179 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.339 11.235 4.064 1.00 0.00 H new ATOM 267 N TYR A 19 4.789 6.489 2.558 1.00 0.00 N ATOM 268 CA TYR A 19 5.739 5.455 3.043 1.00 0.00 C ATOM 269 C TYR A 19 6.789 5.187 1.964 1.00 0.00 C ATOM 270 O TYR A 19 7.977 5.256 2.210 1.00 0.00 O ATOM 271 CB TYR A 19 4.961 4.173 3.334 1.00 0.00 C ATOM 272 CG TYR A 19 4.271 4.296 4.671 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.206 5.191 4.828 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.696 3.516 5.751 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.565 5.304 6.067 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.055 3.628 6.991 1.00 0.00 C ATOM 277 CZ TYR A 19 2.990 4.523 7.150 1.00 0.00 C ATOM 278 OH TYR A 19 2.357 4.635 8.371 1.00 0.00 O ATOM 0 H TYR A 19 3.847 6.151 2.361 1.00 0.00 H new ATOM 0 HA TYR A 19 6.237 5.798 3.950 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.226 3.994 2.549 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.637 3.318 3.339 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.879 5.794 3.994 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.519 2.827 5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.743 5.993 6.188 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.382 3.024 7.825 1.00 0.00 H new ATOM 0 HH TYR A 19 2.774 4.023 9.013 1.00 0.00 H new ATOM 288 N CYS A 20 6.360 4.886 0.769 1.00 0.00 N ATOM 289 CA CYS A 20 7.329 4.617 -0.329 1.00 0.00 C ATOM 290 C CYS A 20 7.991 5.933 -0.749 1.00 0.00 C ATOM 291 O CYS A 20 7.376 6.981 -0.731 1.00 0.00 O ATOM 292 CB CYS A 20 6.587 4.006 -1.523 1.00 0.00 C ATOM 293 SG CYS A 20 7.645 4.044 -2.995 1.00 0.00 S ATOM 0 H CYS A 20 5.377 4.815 0.506 1.00 0.00 H new ATOM 0 HA CYS A 20 8.093 3.920 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.301 2.979 -1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.667 4.559 -1.712 1.00 0.00 H new ATOM 298 N ASN A 21 9.241 5.889 -1.123 1.00 0.00 N ATOM 299 CA ASN A 21 9.937 7.138 -1.540 1.00 0.00 C ATOM 300 C ASN A 21 9.623 7.438 -3.008 1.00 0.00 C ATOM 301 O ASN A 21 9.544 6.497 -3.782 1.00 0.00 O ATOM 302 CB ASN A 21 11.448 6.960 -1.349 1.00 0.00 C ATOM 303 CG ASN A 21 12.030 6.129 -2.497 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.928 6.503 -3.649 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.645 5.009 -2.227 1.00 0.00 N ATOM 0 H ASN A 21 9.809 5.043 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 21 9.593 7.973 -0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 21 11.935 7.934 -1.312 1.00 0.00 H new ATOM 0 HB3 ASN A 21 11.647 6.468 -0.397 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.039 4.449 -2.983 1.00 0.00 H new ATOM 0 HD22 ASN A 21 12.731 4.695 -1.260 1.00 0.00 H new ATOM 377 N HIS B 5 -9.311 -4.024 0.944 1.00 0.00 N ATOM 378 CA HIS B 5 -9.106 -4.098 2.424 1.00 0.00 C ATOM 379 C HIS B 5 -7.645 -4.443 2.729 1.00 0.00 C ATOM 380 O HIS B 5 -7.273 -5.597 2.794 1.00 0.00 O ATOM 381 CB HIS B 5 -10.023 -5.169 3.032 1.00 0.00 C ATOM 382 CG HIS B 5 -10.345 -6.217 2.000 1.00 0.00 C ATOM 383 ND1 HIS B 5 -9.599 -7.378 1.870 1.00 0.00 N ATOM 384 CD2 HIS B 5 -11.320 -6.286 1.037 1.00 0.00 C ATOM 385 CE1 HIS B 5 -10.133 -8.091 0.860 1.00 0.00 C ATOM 386 NE2 HIS B 5 -11.185 -7.470 0.318 1.00 0.00 N ATOM 0 HA HIS B 5 -9.349 -3.130 2.861 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -9.537 -5.630 3.892 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -10.942 -4.709 3.395 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -12.077 -5.536 0.863 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -9.757 -9.048 0.529 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -11.764 -7.794 -0.456 1.00 0.00 H new ATOM 394 N LEU B 6 -6.816 -3.452 2.911 1.00 0.00 N ATOM 395 CA LEU B 6 -5.380 -3.723 3.207 1.00 0.00 C ATOM 396 C LEU B 6 -5.210 -4.022 4.698 1.00 0.00 C ATOM 397 O LEU B 6 -5.543 -3.217 5.544 1.00 0.00 O ATOM 398 CB LEU B 6 -4.547 -2.495 2.836 1.00 0.00 C ATOM 399 CG LEU B 6 -4.998 -1.959 1.476 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.967 -0.958 0.953 1.00 0.00 C ATOM 401 CD2 LEU B 6 -5.128 -3.119 0.484 1.00 0.00 C ATOM 0 H LEU B 6 -7.071 -2.465 2.868 1.00 0.00 H new ATOM 0 HA LEU B 6 -5.045 -4.582 2.626 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.660 -1.723 3.598 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.490 -2.757 2.802 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.963 -1.464 1.586 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.289 -0.577 -0.016 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.874 -0.130 1.656 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.002 -1.453 0.846 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.449 -2.735 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.163 -3.615 0.376 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -5.864 -3.833 0.854 1.00 0.00 H new ATOM 413 N CYS B 7 -4.693 -5.174 5.027 1.00 0.00 N ATOM 414 CA CYS B 7 -4.504 -5.521 6.465 1.00 0.00 C ATOM 415 C CYS B 7 -3.472 -6.646 6.602 1.00 0.00 C ATOM 416 O CYS B 7 -3.805 -7.813 6.548 1.00 0.00 O ATOM 417 CB CYS B 7 -5.839 -5.977 7.054 1.00 0.00 C ATOM 418 SG CYS B 7 -6.017 -5.320 8.731 1.00 0.00 S ATOM 0 H CYS B 7 -4.394 -5.889 4.364 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.145 -4.643 7.003 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.662 -5.631 6.428 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.887 -7.066 7.072 1.00 0.00 H new ATOM 423 N GLY B 8 -2.223 -6.307 6.783 1.00 0.00 N ATOM 424 CA GLY B 8 -1.176 -7.361 6.929 1.00 0.00 C ATOM 425 C GLY B 8 -0.437 -7.545 5.602 1.00 0.00 C ATOM 426 O GLY B 8 -0.154 -6.592 4.901 1.00 0.00 O ATOM 0 H GLY B 8 -1.883 -5.347 6.836 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.472 -7.081 7.712 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.634 -8.302 7.234 1.00 0.00 H new ATOM 430 N SER B 9 -0.126 -8.764 5.249 1.00 0.00 N ATOM 431 CA SER B 9 0.589 -9.009 3.962 1.00 0.00 C ATOM 432 C SER B 9 -0.178 -8.339 2.820 1.00 0.00 C ATOM 433 O SER B 9 0.359 -8.102 1.756 1.00 0.00 O ATOM 434 CB SER B 9 0.683 -10.514 3.706 1.00 0.00 C ATOM 435 OG SER B 9 -0.627 -11.063 3.643 1.00 0.00 O ATOM 0 H SER B 9 -0.336 -9.600 5.795 1.00 0.00 H new ATOM 0 HA SER B 9 1.594 -8.591 4.018 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.214 -10.703 2.773 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.253 -10.995 4.501 1.00 0.00 H new ATOM 0 HG SER B 9 -0.570 -12.027 3.477 1.00 0.00 H new ATOM 441 N GLU B 10 -1.423 -8.019 3.037 1.00 0.00 N ATOM 442 CA GLU B 10 -2.213 -7.345 1.961 1.00 0.00 C ATOM 443 C GLU B 10 -1.722 -5.905 1.829 1.00 0.00 C ATOM 444 O GLU B 10 -1.517 -5.405 0.739 1.00 0.00 O ATOM 445 CB GLU B 10 -3.722 -7.345 2.281 1.00 0.00 C ATOM 446 CG GLU B 10 -4.009 -8.056 3.605 1.00 0.00 C ATOM 447 CD GLU B 10 -5.520 -8.214 3.786 1.00 0.00 C ATOM 448 OE1 GLU B 10 -6.156 -8.720 2.878 1.00 0.00 O ATOM 449 OE2 GLU B 10 -6.015 -7.827 4.833 1.00 0.00 O ATOM 0 H GLU B 10 -1.928 -8.192 3.906 1.00 0.00 H new ATOM 0 HA GLU B 10 -2.071 -7.891 1.028 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -4.085 -6.319 2.331 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -4.267 -7.838 1.476 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -3.527 -9.034 3.616 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.591 -7.485 4.434 1.00 0.00 H new ATOM 456 N LEU B 11 -1.518 -5.236 2.931 1.00 0.00 N ATOM 457 CA LEU B 11 -1.026 -3.833 2.868 1.00 0.00 C ATOM 458 C LEU B 11 0.307 -3.811 2.119 1.00 0.00 C ATOM 459 O LEU B 11 0.634 -2.863 1.434 1.00 0.00 O ATOM 460 CB LEU B 11 -0.829 -3.297 4.286 1.00 0.00 C ATOM 461 CG LEU B 11 -1.492 -1.925 4.416 1.00 0.00 C ATOM 462 CD1 LEU B 11 -1.157 -1.321 5.781 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.971 -1.001 3.312 1.00 0.00 C ATOM 0 H LEU B 11 -1.671 -5.601 3.871 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.751 -3.207 2.348 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.259 -3.989 5.010 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.235 -3.220 4.511 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.572 -2.035 4.322 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.630 -0.343 5.872 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.525 -1.977 6.570 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.077 -1.211 5.875 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.443 -0.023 3.404 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.109 -0.893 3.408 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.208 -1.428 2.338 1.00 0.00 H new ATOM 475 N VAL B 12 1.075 -4.863 2.238 1.00 0.00 N ATOM 476 CA VAL B 12 2.383 -4.919 1.529 1.00 0.00 C ATOM 477 C VAL B 12 2.134 -5.156 0.034 1.00 0.00 C ATOM 478 O VAL B 12 2.868 -4.683 -0.809 1.00 0.00 O ATOM 479 CB VAL B 12 3.243 -6.044 2.146 1.00 0.00 C ATOM 480 CG1 VAL B 12 3.583 -7.132 1.115 1.00 0.00 C ATOM 481 CG2 VAL B 12 4.547 -5.440 2.666 1.00 0.00 C ATOM 0 H VAL B 12 0.850 -5.686 2.797 1.00 0.00 H new ATOM 0 HA VAL B 12 2.922 -3.978 1.639 1.00 0.00 H new ATOM 0 HB VAL B 12 2.671 -6.503 2.952 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.189 -7.905 1.588 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.662 -7.574 0.736 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.140 -6.689 0.289 1.00 0.00 H new ATOM 0 HG21 VAL B 12 5.163 -6.226 3.104 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.086 -4.974 1.841 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.323 -4.689 3.424 1.00 0.00 H new ATOM 491 N GLU B 13 1.101 -5.881 -0.297 1.00 0.00 N ATOM 492 CA GLU B 13 0.805 -6.136 -1.734 1.00 0.00 C ATOM 493 C GLU B 13 0.462 -4.808 -2.409 1.00 0.00 C ATOM 494 O GLU B 13 0.772 -4.586 -3.562 1.00 0.00 O ATOM 495 CB GLU B 13 -0.384 -7.095 -1.852 1.00 0.00 C ATOM 496 CG GLU B 13 0.085 -8.526 -1.582 1.00 0.00 C ATOM 497 CD GLU B 13 -0.309 -9.421 -2.757 1.00 0.00 C ATOM 498 OE1 GLU B 13 -1.459 -9.365 -3.161 1.00 0.00 O ATOM 499 OE2 GLU B 13 0.547 -10.148 -3.236 1.00 0.00 O ATOM 0 H GLU B 13 0.451 -6.307 0.364 1.00 0.00 H new ATOM 0 HA GLU B 13 1.673 -6.584 -2.217 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.162 -6.816 -1.141 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.823 -7.027 -2.848 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.166 -8.546 -1.442 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.362 -8.899 -0.661 1.00 0.00 H new ATOM 506 N ALA B 14 -0.174 -3.921 -1.693 1.00 0.00 N ATOM 507 CA ALA B 14 -0.537 -2.602 -2.281 1.00 0.00 C ATOM 508 C ALA B 14 0.696 -1.696 -2.286 1.00 0.00 C ATOM 509 O ALA B 14 0.838 -0.827 -3.124 1.00 0.00 O ATOM 510 CB ALA B 14 -1.644 -1.958 -1.444 1.00 0.00 C ATOM 0 H ALA B 14 -0.458 -4.055 -0.723 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.892 -2.740 -3.302 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.910 -0.992 -1.874 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.520 -2.607 -1.438 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.292 -1.816 -0.422 1.00 0.00 H new ATOM 516 N LEU B 15 1.591 -1.895 -1.356 1.00 0.00 N ATOM 517 CA LEU B 15 2.818 -1.048 -1.306 1.00 0.00 C ATOM 518 C LEU B 15 3.782 -1.496 -2.406 1.00 0.00 C ATOM 519 O LEU B 15 4.585 -0.726 -2.893 1.00 0.00 O ATOM 520 CB LEU B 15 3.494 -1.209 0.055 1.00 0.00 C ATOM 521 CG LEU B 15 2.638 -0.548 1.134 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.965 -1.162 2.496 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.931 0.953 1.168 1.00 0.00 C ATOM 0 H LEU B 15 1.526 -2.607 -0.629 1.00 0.00 H new ATOM 0 HA LEU B 15 2.547 -0.003 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.630 -2.266 0.282 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.486 -0.757 0.036 1.00 0.00 H new ATOM 0 HG LEU B 15 1.584 -0.709 0.909 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.353 -0.689 3.265 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.756 -2.231 2.473 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.019 -1.003 2.723 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.321 1.426 1.938 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.986 1.113 1.392 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.696 1.392 0.198 1.00 0.00 H new ATOM 535 N GLU B 16 3.705 -2.736 -2.801 1.00 0.00 N ATOM 536 CA GLU B 16 4.614 -3.236 -3.868 1.00 0.00 C ATOM 537 C GLU B 16 4.249 -2.563 -5.191 1.00 0.00 C ATOM 538 O GLU B 16 5.062 -2.445 -6.086 1.00 0.00 O ATOM 539 CB GLU B 16 4.459 -4.752 -3.998 1.00 0.00 C ATOM 540 CG GLU B 16 5.645 -5.319 -4.779 1.00 0.00 C ATOM 541 CD GLU B 16 6.742 -5.746 -3.800 1.00 0.00 C ATOM 542 OE1 GLU B 16 6.569 -5.521 -2.614 1.00 0.00 O ATOM 543 OE2 GLU B 16 7.735 -6.289 -4.253 1.00 0.00 O ATOM 0 H GLU B 16 3.051 -3.425 -2.430 1.00 0.00 H new ATOM 0 HA GLU B 16 5.648 -3.002 -3.614 1.00 0.00 H new ATOM 0 HB2 GLU B 16 4.408 -5.209 -3.010 1.00 0.00 H new ATOM 0 HB3 GLU B 16 3.526 -4.991 -4.508 1.00 0.00 H new ATOM 0 HG2 GLU B 16 5.326 -6.171 -5.379 1.00 0.00 H new ATOM 0 HG3 GLU B 16 6.031 -4.570 -5.470 1.00 0.00 H new ATOM 550 N LEU B 17 3.031 -2.111 -5.317 1.00 0.00 N ATOM 551 CA LEU B 17 2.612 -1.436 -6.577 1.00 0.00 C ATOM 552 C LEU B 17 2.824 0.073 -6.433 1.00 0.00 C ATOM 553 O LEU B 17 3.331 0.726 -7.323 1.00 0.00 O ATOM 554 CB LEU B 17 1.131 -1.718 -6.838 1.00 0.00 C ATOM 555 CG LEU B 17 0.832 -1.543 -8.327 1.00 0.00 C ATOM 556 CD1 LEU B 17 1.118 -2.851 -9.065 1.00 0.00 C ATOM 557 CD2 LEU B 17 -0.640 -1.167 -8.510 1.00 0.00 C ATOM 0 H LEU B 17 2.308 -2.180 -4.601 1.00 0.00 H new ATOM 0 HA LEU B 17 3.205 -1.813 -7.410 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.882 -2.731 -6.523 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.512 -1.040 -6.250 1.00 0.00 H new ATOM 0 HG LEU B 17 1.464 -0.753 -8.732 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.904 -2.724 -10.126 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.166 -3.120 -8.936 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.488 -3.643 -8.660 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.854 -1.042 -9.571 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.271 -1.957 -8.103 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.845 -0.233 -7.986 1.00 0.00 H new ATOM 569 N VAL B 18 2.440 0.628 -5.317 1.00 0.00 N ATOM 570 CA VAL B 18 2.619 2.093 -5.114 1.00 0.00 C ATOM 571 C VAL B 18 4.115 2.429 -5.163 1.00 0.00 C ATOM 572 O VAL B 18 4.502 3.539 -5.472 1.00 0.00 O ATOM 573 CB VAL B 18 1.992 2.494 -3.758 1.00 0.00 C ATOM 574 CG1 VAL B 18 3.037 3.091 -2.804 1.00 0.00 C ATOM 575 CG2 VAL B 18 0.898 3.535 -4.005 1.00 0.00 C ATOM 0 H VAL B 18 2.010 0.131 -4.537 1.00 0.00 H new ATOM 0 HA VAL B 18 2.119 2.655 -5.902 1.00 0.00 H new ATOM 0 HB VAL B 18 1.581 1.596 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.558 3.360 -1.862 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.820 2.356 -2.616 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.476 3.981 -3.256 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.450 3.824 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.332 4.413 -4.483 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.132 3.110 -4.653 1.00 0.00 H new ATOM 585 N CYS B 19 4.955 1.480 -4.859 1.00 0.00 N ATOM 586 CA CYS B 19 6.420 1.749 -4.886 1.00 0.00 C ATOM 587 C CYS B 19 7.032 1.122 -6.141 1.00 0.00 C ATOM 588 O CYS B 19 7.449 1.812 -7.050 1.00 0.00 O ATOM 589 CB CYS B 19 7.070 1.139 -3.640 1.00 0.00 C ATOM 590 SG CYS B 19 8.440 2.189 -3.091 1.00 0.00 S ATOM 0 H CYS B 19 4.692 0.531 -4.593 1.00 0.00 H new ATOM 0 HA CYS B 19 6.593 2.825 -4.898 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.332 1.041 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.434 0.136 -3.862 1.00 0.00 H new ATOM 595 N GLY B 20 7.093 -0.179 -6.197 1.00 0.00 N ATOM 596 CA GLY B 20 7.682 -0.849 -7.391 1.00 0.00 C ATOM 597 C GLY B 20 8.921 -1.637 -6.968 1.00 0.00 C ATOM 598 O GLY B 20 8.827 -2.676 -6.345 1.00 0.00 O ATOM 0 H GLY B 20 6.760 -0.809 -5.467 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.950 -1.517 -7.846 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.948 -0.107 -8.144 1.00 0.00 H new ATOM 602 N GLU B 21 10.086 -1.149 -7.295 1.00 0.00 N ATOM 603 CA GLU B 21 11.331 -1.869 -6.904 1.00 0.00 C ATOM 604 C GLU B 21 12.079 -1.055 -5.847 1.00 0.00 C ATOM 605 O GLU B 21 13.023 -1.523 -5.243 1.00 0.00 O ATOM 606 CB GLU B 21 12.221 -2.057 -8.133 1.00 0.00 C ATOM 607 CG GLU B 21 12.445 -0.707 -8.818 1.00 0.00 C ATOM 608 CD GLU B 21 11.745 -0.698 -10.179 1.00 0.00 C ATOM 609 OE1 GLU B 21 11.766 -1.723 -10.841 1.00 0.00 O ATOM 610 OE2 GLU B 21 11.202 0.334 -10.537 1.00 0.00 O ATOM 0 H GLU B 21 10.230 -0.284 -7.816 1.00 0.00 H new ATOM 0 HA GLU B 21 11.073 -2.845 -6.494 1.00 0.00 H new ATOM 0 HB2 GLU B 21 13.177 -2.490 -7.839 1.00 0.00 H new ATOM 0 HB3 GLU B 21 11.755 -2.756 -8.828 1.00 0.00 H new ATOM 0 HG2 GLU B 21 12.057 0.098 -8.193 1.00 0.00 H new ATOM 0 HG3 GLU B 21 13.512 -0.525 -8.946 1.00 0.00 H new ATOM 617 N ARG B 22 11.663 0.161 -5.615 1.00 0.00 N ATOM 618 CA ARG B 22 12.349 1.003 -4.594 1.00 0.00 C ATOM 619 C ARG B 22 12.109 0.406 -3.207 1.00 0.00 C ATOM 620 O ARG B 22 12.913 0.555 -2.308 1.00 0.00 O ATOM 621 CB ARG B 22 11.782 2.423 -4.630 1.00 0.00 C ATOM 622 CG ARG B 22 11.812 2.960 -6.063 1.00 0.00 C ATOM 623 CD ARG B 22 12.465 4.345 -6.073 1.00 0.00 C ATOM 624 NE ARG B 22 13.066 4.610 -7.419 1.00 0.00 N ATOM 625 CZ ARG B 22 13.903 3.768 -7.964 1.00 0.00 C ATOM 626 NH1 ARG B 22 14.386 2.775 -7.271 1.00 0.00 N ATOM 627 NH2 ARG B 22 14.302 3.956 -9.193 1.00 0.00 N ATOM 0 H ARG B 22 10.878 0.607 -6.089 1.00 0.00 H new ATOM 0 HA ARG B 22 13.417 1.032 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.759 2.425 -4.253 1.00 0.00 H new ATOM 0 HB3 ARG B 22 12.364 3.073 -3.977 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.368 2.279 -6.707 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.799 3.020 -6.462 1.00 0.00 H new ATOM 0 HD2 ARG B 22 11.724 5.109 -5.838 1.00 0.00 H new ATOM 0 HD3 ARG B 22 13.235 4.400 -5.303 1.00 0.00 H new ATOM 0 HE ARG B 22 12.817 5.463 -7.919 1.00 0.00 H new ATOM 0 HH11 ARG B 22 14.111 2.652 -6.297 1.00 0.00 H new ATOM 0 HH12 ARG B 22 15.039 2.121 -7.703 1.00 0.00 H new ATOM 0 HH21 ARG B 22 13.960 4.758 -9.723 1.00 0.00 H new ATOM 0 HH22 ARG B 22 14.955 3.301 -9.623 1.00 0.00 H new ATOM 641 N GLY B 23 11.006 -0.268 -3.026 1.00 0.00 N ATOM 642 CA GLY B 23 10.710 -0.872 -1.697 1.00 0.00 C ATOM 643 C GLY B 23 10.194 0.211 -0.744 1.00 0.00 C ATOM 644 O GLY B 23 10.415 1.388 -0.952 1.00 0.00 O ATOM 0 H GLY B 23 10.297 -0.426 -3.742 1.00 0.00 H new ATOM 0 HA2 GLY B 23 9.966 -1.662 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.609 -1.333 -1.287 1.00 0.00 H new ATOM 648 N PHE B 24 9.512 -0.176 0.299 1.00 0.00 N ATOM 649 CA PHE B 24 8.987 0.833 1.264 1.00 0.00 C ATOM 650 C PHE B 24 9.350 0.409 2.691 1.00 0.00 C ATOM 651 O PHE B 24 10.112 -0.513 2.898 1.00 0.00 O ATOM 652 CB PHE B 24 7.463 0.937 1.130 1.00 0.00 C ATOM 653 CG PHE B 24 6.895 -0.392 0.701 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.913 -0.750 -0.648 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.344 -1.261 1.650 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.382 -1.980 -1.054 1.00 0.00 C ATOM 657 CE2 PHE B 24 5.811 -2.492 1.245 1.00 0.00 C ATOM 658 CZ PHE B 24 5.830 -2.852 -0.106 1.00 0.00 C ATOM 0 H PHE B 24 9.295 -1.147 0.525 1.00 0.00 H new ATOM 0 HA PHE B 24 9.431 1.805 1.048 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.025 1.240 2.081 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.205 1.705 0.401 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.337 -0.078 -1.379 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.330 -0.983 2.693 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.398 -2.257 -2.098 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.385 -3.163 1.977 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.420 -3.801 -0.418 1.00 0.00 H new ATOM 668 N PHE B 25 8.813 1.078 3.675 1.00 0.00 N ATOM 669 CA PHE B 25 9.134 0.713 5.086 1.00 0.00 C ATOM 670 C PHE B 25 8.716 -0.735 5.350 1.00 0.00 C ATOM 671 O PHE B 25 9.485 -1.531 5.852 1.00 0.00 O ATOM 672 CB PHE B 25 8.381 1.643 6.039 1.00 0.00 C ATOM 673 CG PHE B 25 9.126 2.950 6.159 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.294 3.766 5.035 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.648 3.344 7.396 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.986 4.978 5.148 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.340 4.556 7.509 1.00 0.00 C ATOM 678 CZ PHE B 25 10.509 5.372 6.384 1.00 0.00 C ATOM 0 H PHE B 25 8.167 1.860 3.564 1.00 0.00 H new ATOM 0 HA PHE B 25 10.207 0.816 5.250 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.371 1.820 5.669 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.284 1.176 7.019 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.890 3.461 4.081 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.517 2.714 8.263 1.00 0.00 H new ATOM 0 HE1 PHE B 25 10.116 5.609 4.281 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.743 4.861 8.463 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.044 6.306 6.471 1.00 0.00 H new ATOM 688 N TYR B 26 7.503 -1.084 5.017 1.00 0.00 N ATOM 689 CA TYR B 26 7.040 -2.481 5.250 1.00 0.00 C ATOM 690 C TYR B 26 7.892 -3.441 4.419 1.00 0.00 C ATOM 691 O TYR B 26 8.171 -3.194 3.262 1.00 0.00 O ATOM 692 CB TYR B 26 5.573 -2.604 4.832 1.00 0.00 C ATOM 693 CG TYR B 26 4.858 -3.551 5.765 1.00 0.00 C ATOM 694 CD1 TYR B 26 4.983 -4.934 5.589 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.067 -3.046 6.805 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.318 -5.813 6.454 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.402 -3.924 7.668 1.00 0.00 C ATOM 698 CZ TYR B 26 3.527 -5.308 7.492 1.00 0.00 C ATOM 699 OH TYR B 26 2.869 -6.174 8.344 1.00 0.00 O ATOM 0 H TYR B 26 6.814 -0.463 4.594 1.00 0.00 H new ATOM 0 HA TYR B 26 7.138 -2.730 6.307 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.095 -1.625 4.855 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.506 -2.968 3.807 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.592 -5.323 4.787 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.970 -1.979 6.941 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.416 -6.880 6.320 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.792 -3.535 8.470 1.00 0.00 H new ATOM 0 HH TYR B 26 2.365 -5.659 9.009 1.00 0.00 H new