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= -0.286 X(o=-0.29,f=0) USER MOD Single : A 8 THR OG1 : rot -75:sc= 0.641 USER MOD Single : A 9 SER OG : rot 51:sc= 0.0161 USER MOD Single : A 12 SER OG : rot 180:sc= 0.193 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.9! C(o=-2.9!,f=-9.9!) USER MOD Single : A 18 ASN : amide:sc= -0.572 K(o=-0.57,f=-2.6!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.384 K(o=-0.38,f=-1.6!) USER MOD Single : B 5 HIS : no HD1:sc= -1.26 X(o=-1.3,f=-1.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 173:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.160 0.800 9.426 1.00 0.00 N ATOM 11 CA ILE A 2 0.471 0.605 8.119 1.00 0.00 C ATOM 12 C ILE A 2 -0.298 -0.717 8.134 1.00 0.00 C ATOM 13 O ILE A 2 -1.331 -0.852 7.508 1.00 0.00 O ATOM 14 CB ILE A 2 1.509 0.570 6.998 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.803 0.293 5.671 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.527 -0.537 7.277 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.840 0.059 4.572 1.00 0.00 C ATOM 0 HA ILE A 2 -0.224 1.428 7.952 1.00 0.00 H new ATOM 0 HB ILE A 2 2.026 1.528 6.946 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.158 -0.580 5.767 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.163 1.135 5.406 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.267 -0.561 6.477 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.026 -0.342 8.226 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.015 -1.498 7.327 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.332 -0.138 3.628 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.467 0.945 4.469 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.462 -0.797 4.835 1.00 0.00 H new ATOM 29 N VAL A 3 0.198 -1.699 8.837 1.00 0.00 N ATOM 30 CA VAL A 3 -0.506 -3.010 8.882 1.00 0.00 C ATOM 31 C VAL A 3 -1.515 -3.016 10.032 1.00 0.00 C ATOM 32 O VAL A 3 -2.393 -3.852 10.093 1.00 0.00 O ATOM 33 CB VAL A 3 0.513 -4.133 9.093 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.011 -5.424 8.461 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.842 -3.751 8.437 1.00 0.00 C ATOM 0 H VAL A 3 1.059 -1.649 9.381 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.031 -3.167 7.940 1.00 0.00 H new ATOM 0 HB VAL A 3 0.665 -4.285 10.162 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.715 -6.223 8.611 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.957 -5.700 8.928 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.165 -5.270 7.393 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.566 -4.552 8.588 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.689 -3.597 7.369 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.218 -2.832 8.886 1.00 0.00 H new ATOM 45 N GLU A 4 -1.398 -2.092 10.948 1.00 0.00 N ATOM 46 CA GLU A 4 -2.355 -2.055 12.089 1.00 0.00 C ATOM 47 C GLU A 4 -3.694 -1.482 11.619 1.00 0.00 C ATOM 48 O GLU A 4 -4.743 -2.038 11.880 1.00 0.00 O ATOM 49 CB GLU A 4 -1.787 -1.175 13.205 1.00 0.00 C ATOM 50 CG GLU A 4 -2.545 -1.448 14.507 1.00 0.00 C ATOM 51 CD GLU A 4 -3.221 -0.161 14.984 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.598 0.883 14.893 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.353 -0.243 15.432 1.00 0.00 O ATOM 0 H GLU A 4 -0.683 -1.364 10.955 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.507 -3.067 12.465 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.725 -1.381 13.340 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.876 -0.123 12.934 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.292 -2.226 14.349 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.858 -1.815 15.270 1.00 0.00 H new ATOM 60 N GLN A 5 -3.669 -0.373 10.930 1.00 0.00 N ATOM 61 CA GLN A 5 -4.942 0.234 10.449 1.00 0.00 C ATOM 62 C GLN A 5 -5.360 -0.419 9.128 1.00 0.00 C ATOM 63 O GLN A 5 -6.333 -0.027 8.514 1.00 0.00 O ATOM 64 CB GLN A 5 -4.740 1.736 10.231 1.00 0.00 C ATOM 65 CG GLN A 5 -6.037 2.477 10.558 1.00 0.00 C ATOM 66 CD GLN A 5 -5.833 3.978 10.349 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.212 4.776 11.185 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.248 4.400 9.262 1.00 0.00 N ATOM 0 H GLN A 5 -2.822 0.138 10.680 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.721 0.073 11.194 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.931 2.101 10.864 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.449 1.929 9.198 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.845 2.117 9.921 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.332 2.279 11.589 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.930 3.731 8.561 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.108 5.399 9.113 1.00 0.00 H new ATOM 77 N CYS A 6 -4.636 -1.408 8.684 1.00 0.00 N ATOM 78 CA CYS A 6 -5.001 -2.077 7.403 1.00 0.00 C ATOM 79 C CYS A 6 -5.230 -3.569 7.650 1.00 0.00 C ATOM 80 O CYS A 6 -5.754 -4.274 6.809 1.00 0.00 O ATOM 81 CB CYS A 6 -3.866 -1.898 6.393 1.00 0.00 C ATOM 82 SG CYS A 6 -3.897 -0.209 5.742 1.00 0.00 S ATOM 0 H CYS A 6 -3.810 -1.782 9.151 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.914 -1.630 7.010 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.906 -2.098 6.869 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.973 -2.615 5.579 1.00 0.00 H new ATOM 87 N CYS A 7 -4.844 -4.058 8.796 1.00 0.00 N ATOM 88 CA CYS A 7 -5.040 -5.505 9.094 1.00 0.00 C ATOM 89 C CYS A 7 -6.309 -5.692 9.926 1.00 0.00 C ATOM 90 O CYS A 7 -6.840 -6.780 10.030 1.00 0.00 O ATOM 91 CB CYS A 7 -3.834 -6.029 9.875 1.00 0.00 C ATOM 92 SG CYS A 7 -4.169 -7.718 10.440 1.00 0.00 S ATOM 0 H CYS A 7 -4.401 -3.518 9.539 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.138 -6.058 8.160 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.945 -6.014 9.245 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.631 -5.382 10.728 1.00 0.00 H new ATOM 97 N THR A 8 -6.803 -4.638 10.522 1.00 0.00 N ATOM 98 CA THR A 8 -8.038 -4.762 11.347 1.00 0.00 C ATOM 99 C THR A 8 -9.222 -4.151 10.594 1.00 0.00 C ATOM 100 O THR A 8 -10.304 -4.702 10.566 1.00 0.00 O ATOM 101 CB THR A 8 -7.843 -4.023 12.673 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.992 -2.904 12.470 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.214 -4.967 13.696 1.00 0.00 C ATOM 0 H THR A 8 -6.405 -3.700 10.473 1.00 0.00 H new ATOM 0 HA THR A 8 -8.237 -5.816 11.543 1.00 0.00 H new ATOM 0 HB THR A 8 -8.809 -3.681 13.044 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.066 -3.210 12.377 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.075 -4.440 14.640 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.869 -5.824 13.851 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.248 -5.311 13.327 1.00 0.00 H new ATOM 111 N SER A 9 -9.029 -3.012 9.988 1.00 0.00 N ATOM 112 CA SER A 9 -10.146 -2.365 9.242 1.00 0.00 C ATOM 113 C SER A 9 -9.804 -2.313 7.752 1.00 0.00 C ATOM 114 O SER A 9 -8.732 -2.708 7.337 1.00 0.00 O ATOM 115 CB SER A 9 -10.351 -0.945 9.768 1.00 0.00 C ATOM 116 OG SER A 9 -9.085 -0.366 10.061 1.00 0.00 O ATOM 0 H SER A 9 -8.146 -2.501 9.977 1.00 0.00 H new ATOM 0 HA SER A 9 -11.060 -2.942 9.383 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.877 -0.343 9.027 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.972 -0.962 10.664 1.00 0.00 H new ATOM 0 HG SER A 9 -8.494 -0.463 9.286 1.00 0.00 H new ATOM 122 N ILE A 10 -10.706 -1.828 6.943 1.00 0.00 N ATOM 123 CA ILE A 10 -10.431 -1.750 5.481 1.00 0.00 C ATOM 124 C ILE A 10 -9.869 -0.365 5.148 1.00 0.00 C ATOM 125 O ILE A 10 -10.598 0.602 5.040 1.00 0.00 O ATOM 126 CB ILE A 10 -11.728 -1.976 4.702 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.631 -2.940 5.476 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.404 -2.576 3.332 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.814 -4.149 5.935 1.00 0.00 C ATOM 0 H ILE A 10 -11.621 -1.483 7.232 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.707 -2.516 5.204 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.240 -1.023 4.572 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.067 -2.434 6.338 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.458 -3.265 4.845 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.328 -2.737 2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.763 -1.891 2.777 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.890 -3.528 3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.457 -4.835 6.486 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.400 -4.659 5.066 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.002 -3.815 6.581 1.00 0.00 H new ATOM 141 N CYS A 11 -8.578 -0.262 4.989 1.00 0.00 N ATOM 142 CA CYS A 11 -7.970 1.061 4.668 1.00 0.00 C ATOM 143 C CYS A 11 -7.880 1.231 3.152 1.00 0.00 C ATOM 144 O CYS A 11 -8.086 0.301 2.398 1.00 0.00 O ATOM 145 CB CYS A 11 -6.566 1.134 5.275 1.00 0.00 C ATOM 146 SG CYS A 11 -5.530 -0.163 4.554 1.00 0.00 S ATOM 0 H CYS A 11 -7.918 -1.036 5.067 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.590 1.856 5.083 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.126 2.113 5.085 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.619 1.013 6.357 1.00 0.00 H new ATOM 151 N SER A 12 -7.572 2.416 2.697 1.00 0.00 N ATOM 152 CA SER A 12 -7.467 2.648 1.229 1.00 0.00 C ATOM 153 C SER A 12 -5.993 2.654 0.821 1.00 0.00 C ATOM 154 O SER A 12 -5.118 2.375 1.617 1.00 0.00 O ATOM 155 CB SER A 12 -8.098 3.996 0.879 1.00 0.00 C ATOM 156 OG SER A 12 -7.299 5.043 1.413 1.00 0.00 O ATOM 0 H SER A 12 -7.389 3.233 3.279 1.00 0.00 H new ATOM 0 HA SER A 12 -7.990 1.854 0.696 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.180 4.102 -0.203 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.109 4.053 1.283 1.00 0.00 H new ATOM 0 HG SER A 12 -7.701 5.908 1.188 1.00 0.00 H new ATOM 162 N LEU A 13 -5.711 2.968 -0.413 1.00 0.00 N ATOM 163 CA LEU A 13 -4.293 2.991 -0.868 1.00 0.00 C ATOM 164 C LEU A 13 -3.633 4.300 -0.424 1.00 0.00 C ATOM 165 O LEU A 13 -2.502 4.582 -0.766 1.00 0.00 O ATOM 166 CB LEU A 13 -4.244 2.885 -2.395 1.00 0.00 C ATOM 167 CG LEU A 13 -3.654 1.534 -2.796 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.671 0.757 -3.634 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.383 1.757 -3.618 1.00 0.00 C ATOM 0 H LEU A 13 -6.400 3.209 -1.125 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.758 2.149 -0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.246 2.993 -2.810 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.640 3.694 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.414 0.964 -1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.248 -0.206 -3.919 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.577 0.597 -3.050 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.914 1.326 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.961 0.794 -3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.625 2.328 -4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.656 2.308 -3.022 1.00 0.00 H new ATOM 181 N TYR A 14 -4.331 5.101 0.333 1.00 0.00 N ATOM 182 CA TYR A 14 -3.744 6.389 0.796 1.00 0.00 C ATOM 183 C TYR A 14 -2.908 6.149 2.056 1.00 0.00 C ATOM 184 O TYR A 14 -2.396 7.074 2.656 1.00 0.00 O ATOM 185 CB TYR A 14 -4.871 7.376 1.111 1.00 0.00 C ATOM 186 CG TYR A 14 -4.288 8.652 1.666 1.00 0.00 C ATOM 187 CD1 TYR A 14 -3.730 9.601 0.800 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.306 8.890 3.046 1.00 0.00 C ATOM 189 CE1 TYR A 14 -3.189 10.786 1.314 1.00 0.00 C ATOM 190 CE2 TYR A 14 -3.765 10.075 3.560 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.207 11.023 2.693 1.00 0.00 C ATOM 192 OH TYR A 14 -2.673 12.191 3.198 1.00 0.00 O ATOM 0 H TYR A 14 -5.283 4.919 0.651 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.107 6.800 0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.444 7.589 0.209 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.562 6.937 1.831 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.717 9.419 -0.264 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.737 8.159 3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.758 11.517 0.646 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.778 10.258 4.624 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.767 12.199 4.173 1.00 0.00 H new ATOM 202 N GLN A 15 -2.773 4.918 2.470 1.00 0.00 N ATOM 203 CA GLN A 15 -1.977 4.627 3.696 1.00 0.00 C ATOM 204 C GLN A 15 -0.623 4.015 3.318 1.00 0.00 C ATOM 205 O GLN A 15 0.372 4.242 3.975 1.00 0.00 O ATOM 206 CB GLN A 15 -2.749 3.646 4.582 1.00 0.00 C ATOM 207 CG GLN A 15 -3.115 4.328 5.903 1.00 0.00 C ATOM 208 CD GLN A 15 -1.839 4.698 6.657 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.854 5.083 6.059 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.813 4.599 7.959 1.00 0.00 N ATOM 0 H GLN A 15 -3.179 4.102 2.012 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.806 5.558 4.236 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.652 3.312 4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.144 2.760 4.774 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.708 5.222 5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.729 3.663 6.510 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.639 4.276 8.462 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.967 4.845 8.472 1.00 0.00 H new ATOM 219 N LEU A 16 -0.574 3.241 2.265 1.00 0.00 N ATOM 220 CA LEU A 16 0.734 2.628 1.868 1.00 0.00 C ATOM 221 C LEU A 16 1.403 3.474 0.783 1.00 0.00 C ATOM 222 O LEU A 16 2.610 3.479 0.650 1.00 0.00 O ATOM 223 CB LEU A 16 0.579 1.175 1.358 1.00 0.00 C ATOM 224 CG LEU A 16 -0.859 0.834 0.944 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.786 0.891 2.161 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.335 1.801 -0.145 1.00 0.00 C ATOM 0 H LEU A 16 -1.368 3.008 1.669 1.00 0.00 H new ATOM 0 HA LEU A 16 1.354 2.601 2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.242 1.022 0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.899 0.486 2.139 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.883 -0.179 0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.803 0.647 1.855 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.450 0.172 2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.766 1.894 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.356 1.551 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.305 2.822 0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.683 1.719 -1.015 1.00 0.00 H new ATOM 238 N GLU A 17 0.638 4.187 0.005 1.00 0.00 N ATOM 239 CA GLU A 17 1.253 5.022 -1.064 1.00 0.00 C ATOM 240 C GLU A 17 2.058 6.156 -0.423 1.00 0.00 C ATOM 241 O GLU A 17 2.795 6.859 -1.085 1.00 0.00 O ATOM 242 CB GLU A 17 0.155 5.605 -1.958 1.00 0.00 C ATOM 243 CG GLU A 17 -0.545 6.751 -1.228 1.00 0.00 C ATOM 244 CD GLU A 17 -1.527 7.438 -2.179 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.330 6.738 -2.775 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.459 8.649 -2.295 1.00 0.00 O ATOM 0 H GLU A 17 -0.380 4.228 0.062 1.00 0.00 H new ATOM 0 HA GLU A 17 1.917 4.406 -1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.586 5.965 -2.893 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.567 4.830 -2.217 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.074 6.370 -0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.191 7.469 -0.867 1.00 0.00 H new ATOM 253 N ASN A 18 1.930 6.331 0.865 1.00 0.00 N ATOM 254 CA ASN A 18 2.695 7.409 1.548 1.00 0.00 C ATOM 255 C ASN A 18 3.968 6.799 2.123 1.00 0.00 C ATOM 256 O ASN A 18 5.054 7.318 1.960 1.00 0.00 O ATOM 257 CB ASN A 18 1.852 8.005 2.679 1.00 0.00 C ATOM 258 CG ASN A 18 2.535 9.266 3.209 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.725 9.268 3.460 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.830 10.350 3.392 1.00 0.00 N ATOM 0 H ASN A 18 1.329 5.773 1.472 1.00 0.00 H new ATOM 0 HA ASN A 18 2.942 8.201 0.841 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.853 8.244 2.316 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.733 7.277 3.482 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.278 11.196 3.745 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.832 10.351 3.182 1.00 0.00 H new ATOM 267 N TYR A 19 3.838 5.683 2.783 1.00 0.00 N ATOM 268 CA TYR A 19 5.029 5.012 3.357 1.00 0.00 C ATOM 269 C TYR A 19 6.030 4.758 2.231 1.00 0.00 C ATOM 270 O TYR A 19 7.215 4.602 2.453 1.00 0.00 O ATOM 271 CB TYR A 19 4.602 3.682 3.977 1.00 0.00 C ATOM 272 CG TYR A 19 4.089 3.921 5.376 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.956 4.401 6.367 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.747 3.665 5.684 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.480 4.626 7.664 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.271 3.890 6.981 1.00 0.00 C ATOM 277 CZ TYR A 19 3.138 4.370 7.971 1.00 0.00 C ATOM 278 OH TYR A 19 2.669 4.591 9.250 1.00 0.00 O ATOM 0 H TYR A 19 2.951 5.207 2.949 1.00 0.00 H new ATOM 0 HA TYR A 19 5.486 5.636 4.125 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.827 3.217 3.368 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.445 2.992 4.000 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.991 4.597 6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.079 3.294 4.921 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.148 4.997 8.428 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.236 3.694 7.218 1.00 0.00 H new ATOM 0 HH TYR A 19 1.717 4.364 9.293 1.00 0.00 H new ATOM 288 N CYS A 20 5.552 4.723 1.017 1.00 0.00 N ATOM 289 CA CYS A 20 6.452 4.488 -0.145 1.00 0.00 C ATOM 290 C CYS A 20 7.325 5.728 -0.360 1.00 0.00 C ATOM 291 O CYS A 20 6.831 6.830 -0.494 1.00 0.00 O ATOM 292 CB CYS A 20 5.593 4.218 -1.390 1.00 0.00 C ATOM 293 SG CYS A 20 6.572 4.460 -2.899 1.00 0.00 S ATOM 0 H CYS A 20 4.568 4.848 0.780 1.00 0.00 H new ATOM 0 HA CYS A 20 7.097 3.629 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.207 3.199 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.731 4.886 -1.397 1.00 0.00 H new ATOM 298 N ASN A 21 8.620 5.559 -0.396 1.00 0.00 N ATOM 299 CA ASN A 21 9.518 6.729 -0.603 1.00 0.00 C ATOM 300 C ASN A 21 9.328 7.272 -2.020 1.00 0.00 C ATOM 301 O ASN A 21 9.520 6.513 -2.956 1.00 0.00 O ATOM 302 CB ASN A 21 10.974 6.297 -0.413 1.00 0.00 C ATOM 303 CG ASN A 21 11.676 7.272 0.533 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.061 7.817 1.429 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.947 7.521 0.370 1.00 0.00 N ATOM 0 H ASN A 21 9.093 4.662 -0.291 1.00 0.00 H new ATOM 0 HA ASN A 21 9.274 7.507 0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 21 11.015 5.286 -0.006 1.00 0.00 H new ATOM 0 HB3 ASN A 21 11.486 6.274 -1.375 1.00 0.00 H new ATOM 0 HD21 ASN A 21 13.423 8.172 0.994 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.464 7.064 -0.381 1.00 0.00 H new ATOM 377 N HIS B 5 -9.124 -6.532 3.864 1.00 0.00 N ATOM 378 CA HIS B 5 -8.153 -6.185 4.941 1.00 0.00 C ATOM 379 C HIS B 5 -6.735 -6.544 4.490 1.00 0.00 C ATOM 380 O HIS B 5 -6.411 -7.695 4.279 1.00 0.00 O ATOM 381 CB HIS B 5 -8.498 -6.967 6.209 1.00 0.00 C ATOM 382 CG HIS B 5 -8.166 -8.421 6.010 1.00 0.00 C ATOM 383 ND1 HIS B 5 -7.267 -9.092 6.823 1.00 0.00 N ATOM 384 CD2 HIS B 5 -8.604 -9.345 5.094 1.00 0.00 C ATOM 385 CE1 HIS B 5 -7.192 -10.362 6.385 1.00 0.00 C ATOM 386 NE2 HIS B 5 -7.988 -10.571 5.333 1.00 0.00 N ATOM 0 HA HIS B 5 -8.207 -5.116 5.146 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.941 -6.569 7.057 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -9.557 -6.854 6.442 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.318 -9.151 4.307 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -6.565 -11.120 6.830 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -8.117 -11.441 4.816 1.00 0.00 H new ATOM 394 N LEU B 6 -5.883 -5.564 4.343 1.00 0.00 N ATOM 395 CA LEU B 6 -4.487 -5.848 3.909 1.00 0.00 C ATOM 396 C LEU B 6 -3.681 -6.374 5.099 1.00 0.00 C ATOM 397 O LEU B 6 -2.984 -5.633 5.764 1.00 0.00 O ATOM 398 CB LEU B 6 -3.840 -4.563 3.388 1.00 0.00 C ATOM 399 CG LEU B 6 -4.500 -4.157 2.069 1.00 0.00 C ATOM 400 CD1 LEU B 6 -5.494 -3.023 2.323 1.00 0.00 C ATOM 401 CD2 LEU B 6 -3.426 -3.682 1.090 1.00 0.00 C ATOM 0 H LEU B 6 -6.095 -4.580 4.505 1.00 0.00 H new ATOM 0 HA LEU B 6 -4.500 -6.596 3.116 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.949 -3.765 4.122 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.771 -4.716 3.240 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.026 -5.013 1.647 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -5.964 -2.734 1.383 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.259 -3.360 3.023 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -4.968 -2.166 2.744 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.894 -3.392 0.149 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.901 -2.826 1.513 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -2.716 -4.489 0.909 1.00 0.00 H new ATOM 413 N CYS B 7 -3.771 -7.645 5.374 1.00 0.00 N ATOM 414 CA CYS B 7 -3.009 -8.212 6.523 1.00 0.00 C ATOM 415 C CYS B 7 -2.144 -9.379 6.042 1.00 0.00 C ATOM 416 O CYS B 7 -2.638 -10.340 5.488 1.00 0.00 O ATOM 417 CB CYS B 7 -3.987 -8.708 7.590 1.00 0.00 C ATOM 418 SG CYS B 7 -3.120 -8.884 9.168 1.00 0.00 S ATOM 0 H CYS B 7 -4.338 -8.315 4.855 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.369 -7.439 6.947 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.815 -8.007 7.694 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.415 -9.664 7.290 1.00 0.00 H new ATOM 423 N GLY B 8 -0.859 -9.303 6.250 1.00 0.00 N ATOM 424 CA GLY B 8 0.036 -10.408 5.807 1.00 0.00 C ATOM 425 C GLY B 8 0.781 -9.988 4.540 1.00 0.00 C ATOM 426 O GLY B 8 1.267 -8.879 4.431 1.00 0.00 O ATOM 0 H GLY B 8 -0.389 -8.522 6.708 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.748 -10.651 6.596 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.548 -11.308 5.616 1.00 0.00 H new ATOM 430 N SER B 9 0.878 -10.866 3.579 1.00 0.00 N ATOM 431 CA SER B 9 1.595 -10.518 2.320 1.00 0.00 C ATOM 432 C SER B 9 0.691 -9.657 1.432 1.00 0.00 C ATOM 433 O SER B 9 1.050 -9.303 0.327 1.00 0.00 O ATOM 434 CB SER B 9 1.967 -11.801 1.577 1.00 0.00 C ATOM 435 OG SER B 9 0.999 -12.058 0.568 1.00 0.00 O ATOM 0 H SER B 9 0.492 -11.809 3.612 1.00 0.00 H new ATOM 0 HA SER B 9 2.500 -9.960 2.561 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.957 -11.702 1.131 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.013 -12.638 2.274 1.00 0.00 H new ATOM 0 HG SER B 9 1.236 -12.879 0.089 1.00 0.00 H new ATOM 441 N GLU B 10 -0.475 -9.312 1.907 1.00 0.00 N ATOM 442 CA GLU B 10 -1.390 -8.464 1.080 1.00 0.00 C ATOM 443 C GLU B 10 -0.965 -7.001 1.198 1.00 0.00 C ATOM 444 O GLU B 10 -0.752 -6.324 0.212 1.00 0.00 O ATOM 445 CB GLU B 10 -2.855 -8.604 1.536 1.00 0.00 C ATOM 446 CG GLU B 10 -2.981 -9.588 2.702 1.00 0.00 C ATOM 447 CD GLU B 10 -4.444 -10.002 2.860 1.00 0.00 C ATOM 448 OE1 GLU B 10 -5.119 -10.116 1.851 1.00 0.00 O ATOM 449 OE2 GLU B 10 -4.865 -10.200 3.988 1.00 0.00 O ATOM 0 H GLU B 10 -0.834 -9.577 2.824 1.00 0.00 H new ATOM 0 HA GLU B 10 -1.321 -8.799 0.045 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -3.240 -7.629 1.836 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -3.467 -8.945 0.701 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.361 -10.466 2.520 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -2.620 -9.127 3.622 1.00 0.00 H new ATOM 456 N LEU B 11 -0.846 -6.504 2.398 1.00 0.00 N ATOM 457 CA LEU B 11 -0.438 -5.083 2.578 1.00 0.00 C ATOM 458 C LEU B 11 0.898 -4.843 1.867 1.00 0.00 C ATOM 459 O LEU B 11 1.241 -3.726 1.533 1.00 0.00 O ATOM 460 CB LEU B 11 -0.299 -4.783 4.074 1.00 0.00 C ATOM 461 CG LEU B 11 0.171 -3.339 4.285 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.563 -2.402 3.323 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.131 -2.920 5.725 1.00 0.00 C ATOM 0 H LEU B 11 -1.014 -7.021 3.261 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.193 -4.424 2.149 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.255 -4.938 4.573 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.412 -5.474 4.526 1.00 0.00 H new ATOM 0 HG LEU B 11 1.242 -3.278 4.094 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.222 -1.379 3.481 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.355 -2.700 2.295 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.636 -2.459 3.507 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.201 -1.894 5.882 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.204 -2.986 5.906 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.395 -3.581 6.414 1.00 0.00 H new ATOM 475 N VAL B 12 1.648 -5.884 1.619 1.00 0.00 N ATOM 476 CA VAL B 12 2.952 -5.714 0.916 1.00 0.00 C ATOM 477 C VAL B 12 2.697 -5.605 -0.593 1.00 0.00 C ATOM 478 O VAL B 12 3.395 -4.911 -1.304 1.00 0.00 O ATOM 479 CB VAL B 12 3.867 -6.917 1.251 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.247 -7.709 -0.008 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.146 -6.395 1.909 1.00 0.00 C ATOM 0 H VAL B 12 1.414 -6.844 1.873 1.00 0.00 H new ATOM 0 HA VAL B 12 3.452 -4.803 1.245 1.00 0.00 H new ATOM 0 HB VAL B 12 3.323 -7.583 1.921 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.889 -8.545 0.268 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.344 -8.088 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.778 -7.057 -0.701 1.00 0.00 H new ATOM 0 HG21 VAL B 12 5.799 -7.233 2.150 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.659 -5.721 1.223 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.892 -5.858 2.823 1.00 0.00 H new ATOM 491 N GLU B 13 1.700 -6.290 -1.082 1.00 0.00 N ATOM 492 CA GLU B 13 1.399 -6.229 -2.539 1.00 0.00 C ATOM 493 C GLU B 13 0.969 -4.809 -2.913 1.00 0.00 C ATOM 494 O GLU B 13 1.388 -4.269 -3.916 1.00 0.00 O ATOM 495 CB GLU B 13 0.269 -7.206 -2.864 1.00 0.00 C ATOM 496 CG GLU B 13 0.749 -8.637 -2.620 1.00 0.00 C ATOM 497 CD GLU B 13 0.257 -9.540 -3.753 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.832 -9.474 -4.827 1.00 0.00 O ATOM 499 OE2 GLU B 13 -0.685 -10.282 -3.527 1.00 0.00 O ATOM 0 H GLU B 13 1.081 -6.889 -0.535 1.00 0.00 H new ATOM 0 HA GLU B 13 2.289 -6.499 -3.107 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.601 -6.992 -2.244 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.042 -7.087 -3.902 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.837 -8.663 -2.567 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.374 -8.999 -1.663 1.00 0.00 H new ATOM 506 N ALA B 14 0.139 -4.196 -2.111 1.00 0.00 N ATOM 507 CA ALA B 14 -0.308 -2.810 -2.423 1.00 0.00 C ATOM 508 C ALA B 14 0.910 -1.892 -2.448 1.00 0.00 C ATOM 509 O ALA B 14 1.104 -1.117 -3.363 1.00 0.00 O ATOM 510 CB ALA B 14 -1.279 -2.330 -1.343 1.00 0.00 C ATOM 0 H ALA B 14 -0.247 -4.595 -1.256 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.808 -2.794 -3.392 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.606 -1.316 -1.572 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.145 -2.992 -1.312 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.780 -2.340 -0.374 1.00 0.00 H new ATOM 516 N LEU B 15 1.736 -1.978 -1.445 1.00 0.00 N ATOM 517 CA LEU B 15 2.948 -1.119 -1.397 1.00 0.00 C ATOM 518 C LEU B 15 3.854 -1.462 -2.582 1.00 0.00 C ATOM 519 O LEU B 15 4.703 -0.685 -2.973 1.00 0.00 O ATOM 520 CB LEU B 15 3.693 -1.377 -0.088 1.00 0.00 C ATOM 521 CG LEU B 15 2.856 -0.866 1.083 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.050 -1.787 2.286 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.306 0.548 1.448 1.00 0.00 C ATOM 0 H LEU B 15 1.622 -2.610 -0.652 1.00 0.00 H new ATOM 0 HA LEU B 15 2.662 -0.069 -1.451 1.00 0.00 H new ATOM 0 HB2 LEU B 15 3.888 -2.443 0.028 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.661 -0.876 -0.103 1.00 0.00 H new ATOM 0 HG LEU B 15 1.803 -0.853 0.801 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.453 -1.423 3.123 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.733 -2.797 2.026 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.102 -1.799 2.569 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.710 0.915 2.284 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.358 0.533 1.732 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.171 1.206 0.589 1.00 0.00 H new ATOM 535 N GLU B 16 3.675 -2.618 -3.156 1.00 0.00 N ATOM 536 CA GLU B 16 4.521 -3.013 -4.317 1.00 0.00 C ATOM 537 C GLU B 16 3.972 -2.360 -5.588 1.00 0.00 C ATOM 538 O GLU B 16 4.689 -2.141 -6.544 1.00 0.00 O ATOM 539 CB GLU B 16 4.496 -4.535 -4.469 1.00 0.00 C ATOM 540 CG GLU B 16 5.406 -4.952 -5.624 1.00 0.00 C ATOM 541 CD GLU B 16 4.576 -5.660 -6.696 1.00 0.00 C ATOM 542 OE1 GLU B 16 3.806 -4.986 -7.360 1.00 0.00 O ATOM 543 OE2 GLU B 16 4.723 -6.863 -6.833 1.00 0.00 O ATOM 0 H GLU B 16 2.979 -3.307 -2.872 1.00 0.00 H new ATOM 0 HA GLU B 16 5.547 -2.683 -4.153 1.00 0.00 H new ATOM 0 HB2 GLU B 16 4.826 -5.008 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU B 16 3.477 -4.875 -4.655 1.00 0.00 H new ATOM 0 HG2 GLU B 16 5.897 -4.076 -6.048 1.00 0.00 H new ATOM 0 HG3 GLU B 16 6.192 -5.614 -5.261 1.00 0.00 H new ATOM 550 N LEU B 17 2.704 -2.042 -5.604 1.00 0.00 N ATOM 551 CA LEU B 17 2.115 -1.398 -6.812 1.00 0.00 C ATOM 552 C LEU B 17 2.308 0.116 -6.720 1.00 0.00 C ATOM 553 O LEU B 17 2.444 0.796 -7.718 1.00 0.00 O ATOM 554 CB LEU B 17 0.618 -1.711 -6.886 1.00 0.00 C ATOM 555 CG LEU B 17 0.170 -1.709 -8.350 1.00 0.00 C ATOM 556 CD1 LEU B 17 0.447 -3.078 -8.974 1.00 0.00 C ATOM 557 CD2 LEU B 17 -1.330 -1.412 -8.428 1.00 0.00 C ATOM 0 H LEU B 17 2.053 -2.200 -4.834 1.00 0.00 H new ATOM 0 HA LEU B 17 2.610 -1.782 -7.704 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.415 -2.682 -6.434 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.052 -0.971 -6.320 1.00 0.00 H new ATOM 0 HG LEU B 17 0.722 -0.942 -8.893 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.127 -3.074 -10.016 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.515 -3.292 -8.923 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.103 -3.845 -8.428 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.647 -1.411 -9.471 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.881 -2.177 -7.882 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.531 -0.436 -7.987 1.00 0.00 H new ATOM 569 N VAL B 18 2.330 0.649 -5.530 1.00 0.00 N ATOM 570 CA VAL B 18 2.523 2.118 -5.380 1.00 0.00 C ATOM 571 C VAL B 18 3.994 2.444 -5.601 1.00 0.00 C ATOM 572 O VAL B 18 4.352 3.221 -6.466 1.00 0.00 O ATOM 573 CB VAL B 18 2.129 2.575 -3.971 1.00 0.00 C ATOM 574 CG1 VAL B 18 1.474 3.955 -4.046 1.00 0.00 C ATOM 575 CG2 VAL B 18 1.148 1.583 -3.357 1.00 0.00 C ATOM 0 H VAL B 18 2.223 0.132 -4.657 1.00 0.00 H new ATOM 0 HA VAL B 18 1.896 2.631 -6.109 1.00 0.00 H new ATOM 0 HB VAL B 18 3.023 2.626 -3.350 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.194 4.280 -3.044 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.177 4.669 -4.475 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.583 3.902 -4.672 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.873 1.915 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.254 1.524 -3.978 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.614 0.600 -3.298 1.00 0.00 H new ATOM 585 N CYS B 19 4.852 1.857 -4.816 1.00 0.00 N ATOM 586 CA CYS B 19 6.302 2.129 -4.966 1.00 0.00 C ATOM 587 C CYS B 19 6.816 1.448 -6.238 1.00 0.00 C ATOM 588 O CYS B 19 6.988 2.075 -7.263 1.00 0.00 O ATOM 589 CB CYS B 19 7.049 1.584 -3.747 1.00 0.00 C ATOM 590 SG CYS B 19 7.901 2.936 -2.894 1.00 0.00 S ATOM 0 H CYS B 19 4.608 1.199 -4.076 1.00 0.00 H new ATOM 0 HA CYS B 19 6.470 3.203 -5.040 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.349 1.097 -3.068 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.769 0.827 -4.059 1.00 0.00 H new ATOM 595 N GLY B 20 7.053 0.164 -6.182 1.00 0.00 N ATOM 596 CA GLY B 20 7.544 -0.554 -7.392 1.00 0.00 C ATOM 597 C GLY B 20 9.003 -0.973 -7.197 1.00 0.00 C ATOM 598 O GLY B 20 9.295 -2.108 -6.883 1.00 0.00 O ATOM 0 H GLY B 20 6.928 -0.416 -5.353 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.927 -1.433 -7.579 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.456 0.089 -8.267 1.00 0.00 H new ATOM 602 N GLU B 21 9.922 -0.066 -7.390 1.00 0.00 N ATOM 603 CA GLU B 21 11.361 -0.418 -7.224 1.00 0.00 C ATOM 604 C GLU B 21 11.956 0.365 -6.051 1.00 0.00 C ATOM 605 O GLU B 21 12.862 -0.091 -5.384 1.00 0.00 O ATOM 606 CB GLU B 21 12.118 -0.063 -8.506 1.00 0.00 C ATOM 607 CG GLU B 21 11.955 1.429 -8.797 1.00 0.00 C ATOM 608 CD GLU B 21 12.537 1.749 -10.175 1.00 0.00 C ATOM 609 OE1 GLU B 21 13.747 1.855 -10.275 1.00 0.00 O ATOM 610 OE2 GLU B 21 11.761 1.879 -11.107 1.00 0.00 O ATOM 0 H GLU B 21 9.739 0.902 -7.655 1.00 0.00 H new ATOM 0 HA GLU B 21 11.450 -1.486 -7.025 1.00 0.00 H new ATOM 0 HB2 GLU B 21 13.174 -0.310 -8.398 1.00 0.00 H new ATOM 0 HB3 GLU B 21 11.737 -0.651 -9.341 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.901 1.703 -8.764 1.00 0.00 H new ATOM 0 HG3 GLU B 21 12.462 2.017 -8.032 1.00 0.00 H new ATOM 617 N ARG B 22 11.456 1.543 -5.795 1.00 0.00 N ATOM 618 CA ARG B 22 11.998 2.352 -4.666 1.00 0.00 C ATOM 619 C ARG B 22 11.790 1.602 -3.350 1.00 0.00 C ATOM 620 O ARG B 22 12.366 1.938 -2.335 1.00 0.00 O ATOM 621 CB ARG B 22 11.270 3.697 -4.608 1.00 0.00 C ATOM 622 CG ARG B 22 11.498 4.456 -5.915 1.00 0.00 C ATOM 623 CD ARG B 22 10.628 5.712 -5.933 1.00 0.00 C ATOM 624 NE ARG B 22 9.529 5.545 -6.932 1.00 0.00 N ATOM 625 CZ ARG B 22 9.774 5.131 -8.149 1.00 0.00 C ATOM 626 NH1 ARG B 22 11.002 5.033 -8.589 1.00 0.00 N ATOM 627 NH2 ARG B 22 8.780 4.869 -8.953 1.00 0.00 N ATOM 0 H ARG B 22 10.697 1.980 -6.318 1.00 0.00 H new ATOM 0 HA ARG B 22 13.064 2.521 -4.821 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.203 3.539 -4.448 1.00 0.00 H new ATOM 0 HB3 ARG B 22 11.635 4.284 -3.765 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.549 4.727 -6.012 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.254 3.819 -6.765 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.209 5.891 -4.943 1.00 0.00 H new ATOM 0 HD3 ARG B 22 11.233 6.583 -6.185 1.00 0.00 H new ATOM 0 HE ARG B 22 8.569 5.758 -6.660 1.00 0.00 H new ATOM 0 HH11 ARG B 22 11.783 5.281 -7.981 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.179 4.709 -9.540 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.819 4.987 -8.632 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.964 4.546 -9.903 1.00 0.00 H new ATOM 641 N GLY B 23 10.972 0.586 -3.358 1.00 0.00 N ATOM 642 CA GLY B 23 10.729 -0.184 -2.105 1.00 0.00 C ATOM 643 C GLY B 23 10.162 0.753 -1.037 1.00 0.00 C ATOM 644 O GLY B 23 10.417 1.941 -1.040 1.00 0.00 O ATOM 0 H GLY B 23 10.462 0.256 -4.177 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.032 -1.000 -2.296 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.658 -0.633 -1.755 1.00 0.00 H new ATOM 648 N PHE B 24 9.393 0.228 -0.124 1.00 0.00 N ATOM 649 CA PHE B 24 8.808 1.090 0.942 1.00 0.00 C ATOM 650 C PHE B 24 9.319 0.631 2.309 1.00 0.00 C ATOM 651 O PHE B 24 10.179 -0.222 2.407 1.00 0.00 O ATOM 652 CB PHE B 24 7.280 0.991 0.904 1.00 0.00 C ATOM 653 CG PHE B 24 6.867 -0.378 0.419 1.00 0.00 C ATOM 654 CD1 PHE B 24 6.798 -0.635 -0.953 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.552 -1.386 1.338 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.412 -1.900 -1.410 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.165 -2.652 0.882 1.00 0.00 C ATOM 658 CZ PHE B 24 6.095 -2.908 -0.494 1.00 0.00 C ATOM 0 H PHE B 24 9.144 -0.760 -0.070 1.00 0.00 H new ATOM 0 HA PHE B 24 9.106 2.125 0.773 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.870 1.174 1.897 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.873 1.758 0.245 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.043 0.143 -1.661 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.607 -1.187 2.398 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.359 -2.098 -2.470 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.921 -3.430 1.590 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.796 -3.884 -0.847 1.00 0.00 H new ATOM 668 N PHE B 25 8.797 1.192 3.366 1.00 0.00 N ATOM 669 CA PHE B 25 9.254 0.793 4.727 1.00 0.00 C ATOM 670 C PHE B 25 8.849 -0.657 5.000 1.00 0.00 C ATOM 671 O PHE B 25 9.684 -1.527 5.155 1.00 0.00 O ATOM 672 CB PHE B 25 8.606 1.704 5.770 1.00 0.00 C ATOM 673 CG PHE B 25 9.499 2.894 6.021 1.00 0.00 C ATOM 674 CD1 PHE B 25 10.551 2.799 6.939 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.274 4.094 5.336 1.00 0.00 C ATOM 676 CE1 PHE B 25 11.379 3.903 7.171 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.101 5.198 5.567 1.00 0.00 C ATOM 678 CZ PHE B 25 11.155 5.103 6.485 1.00 0.00 C ATOM 0 H PHE B 25 8.073 1.910 3.345 1.00 0.00 H new ATOM 0 HA PHE B 25 10.339 0.885 4.785 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.628 2.036 5.421 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.444 1.155 6.698 1.00 0.00 H new ATOM 0 HD1 PHE B 25 10.724 1.874 7.468 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.461 4.167 4.629 1.00 0.00 H new ATOM 0 HE1 PHE B 25 12.191 3.829 7.879 1.00 0.00 H new ATOM 0 HE2 PHE B 25 9.927 6.123 5.038 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.794 5.955 6.664 1.00 0.00 H new ATOM 688 N TYR B 26 7.572 -0.920 5.068 1.00 0.00 N ATOM 689 CA TYR B 26 7.108 -2.311 5.339 1.00 0.00 C ATOM 690 C TYR B 26 7.940 -3.302 4.523 1.00 0.00 C ATOM 691 O TYR B 26 7.657 -3.567 3.371 1.00 0.00 O ATOM 692 CB TYR B 26 5.633 -2.437 4.945 1.00 0.00 C ATOM 693 CG TYR B 26 5.128 -3.818 5.297 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.594 -4.467 6.448 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.189 -4.449 4.471 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.121 -5.746 6.771 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.717 -5.727 4.794 1.00 0.00 C ATOM 698 CZ TYR B 26 4.182 -6.375 5.944 1.00 0.00 C ATOM 699 OH TYR B 26 3.715 -7.634 6.262 1.00 0.00 O ATOM 0 H TYR B 26 6.829 -0.231 4.948 1.00 0.00 H new ATOM 0 HA TYR B 26 7.226 -2.532 6.400 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.043 -1.681 5.462 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.515 -2.258 3.876 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.318 -3.982 7.086 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.829 -3.949 3.584 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.481 -6.247 7.658 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.994 -6.213 4.156 1.00 0.00 H new ATOM 0 HH TYR B 26 2.994 -7.881 5.646 1.00 0.00 H new