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 Set 1.1: A 8 THR OG1 : rot 180:sc=-0.000833 USER MOD Set 1.2: A 9 SER OG : rot 74:sc= 0.159 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.14) USER MOD Single : A 18 ASN : amide:sc= -0.0761 X(o=-0.076,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0912 USER MOD Single : A 21 ASN : amide:sc= -1.14! C(o=-1.1!,f=-3.8!) USER MOD Single : B 5 HIS : no HD1:sc= -1.02 K(o=-1,f=-1.5) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 130:sc= -1.85! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.110 -1.725 9.073 1.00 0.00 N ATOM 11 CA ILE A 2 -0.666 -1.793 7.693 1.00 0.00 C ATOM 12 C ILE A 2 -1.202 -3.200 7.431 1.00 0.00 C ATOM 13 O ILE A 2 -2.184 -3.384 6.740 1.00 0.00 O ATOM 14 CB ILE A 2 0.434 -1.473 6.682 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.146 -1.528 5.266 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.562 -2.497 6.809 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.943 -1.170 4.252 1.00 0.00 C ATOM 0 HA ILE A 2 -1.474 -1.069 7.591 1.00 0.00 H new ATOM 0 HB ILE A 2 0.827 -0.476 6.878 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.536 -2.525 5.060 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.982 -0.834 5.177 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.345 -2.267 6.087 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.975 -2.460 7.817 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.171 -3.495 6.614 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.529 -1.209 3.244 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.312 -0.164 4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.765 -1.881 4.335 1.00 0.00 H new ATOM 29 N VAL A 3 -0.562 -4.196 7.980 1.00 0.00 N ATOM 30 CA VAL A 3 -1.032 -5.591 7.763 1.00 0.00 C ATOM 31 C VAL A 3 -2.118 -5.927 8.788 1.00 0.00 C ATOM 32 O VAL A 3 -2.848 -6.885 8.639 1.00 0.00 O ATOM 33 CB VAL A 3 0.142 -6.558 7.932 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.158 -7.860 7.187 1.00 0.00 C ATOM 35 CG2 VAL A 3 1.411 -5.923 7.357 1.00 0.00 C ATOM 0 H VAL A 3 0.266 -4.103 8.569 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.438 -5.685 6.756 1.00 0.00 H new ATOM 0 HB VAL A 3 0.288 -6.771 8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.678 -8.549 7.307 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.062 -8.312 7.594 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.304 -7.648 6.128 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.248 -6.611 7.477 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.264 -5.711 6.298 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.625 -4.995 7.887 1.00 0.00 H new ATOM 45 N GLU A 4 -2.232 -5.145 9.825 1.00 0.00 N ATOM 46 CA GLU A 4 -3.273 -5.424 10.854 1.00 0.00 C ATOM 47 C GLU A 4 -4.599 -4.798 10.417 1.00 0.00 C ATOM 48 O GLU A 4 -5.649 -5.118 10.937 1.00 0.00 O ATOM 49 CB GLU A 4 -2.843 -4.825 12.194 1.00 0.00 C ATOM 50 CG GLU A 4 -3.885 -5.166 13.262 1.00 0.00 C ATOM 51 CD GLU A 4 -4.739 -3.932 13.558 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.165 -2.883 13.803 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.953 -4.055 13.535 1.00 0.00 O ATOM 0 H GLU A 4 -1.651 -4.326 10.005 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.396 -6.501 10.963 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.868 -5.217 12.484 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.738 -3.744 12.105 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.518 -5.985 12.919 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.390 -5.505 14.172 1.00 0.00 H new ATOM 60 N GLN A 5 -4.558 -3.907 9.466 1.00 0.00 N ATOM 61 CA GLN A 5 -5.816 -3.260 8.998 1.00 0.00 C ATOM 62 C GLN A 5 -6.159 -3.767 7.596 1.00 0.00 C ATOM 63 O GLN A 5 -7.235 -3.525 7.085 1.00 0.00 O ATOM 64 CB GLN A 5 -5.625 -1.744 8.958 1.00 0.00 C ATOM 65 CG GLN A 5 -6.914 -1.054 9.410 1.00 0.00 C ATOM 66 CD GLN A 5 -7.513 -0.274 8.237 1.00 0.00 C ATOM 67 OE1 GLN A 5 -8.370 -0.771 7.535 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.094 0.939 7.995 1.00 0.00 N ATOM 0 H GLN A 5 -3.709 -3.599 8.993 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.628 -3.506 9.683 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.798 -1.454 9.606 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.365 -1.426 7.948 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.628 -1.794 9.771 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.706 -0.380 10.241 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.374 1.357 8.584 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.487 1.468 7.217 1.00 0.00 H new ATOM 77 N CYS A 6 -5.254 -4.468 6.967 1.00 0.00 N ATOM 78 CA CYS A 6 -5.532 -4.985 5.599 1.00 0.00 C ATOM 79 C CYS A 6 -5.342 -6.503 5.573 1.00 0.00 C ATOM 80 O CYS A 6 -5.237 -7.108 4.524 1.00 0.00 O ATOM 81 CB CYS A 6 -4.569 -4.337 4.603 1.00 0.00 C ATOM 82 SG CYS A 6 -5.054 -4.793 2.920 1.00 0.00 S ATOM 0 H CYS A 6 -4.335 -4.704 7.342 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.559 -4.744 5.325 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.584 -3.253 4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.548 -4.664 4.801 1.00 0.00 H new ATOM 87 N CYS A 7 -5.297 -7.125 6.717 1.00 0.00 N ATOM 88 CA CYS A 7 -5.113 -8.602 6.757 1.00 0.00 C ATOM 89 C CYS A 7 -6.476 -9.277 6.958 1.00 0.00 C ATOM 90 O CYS A 7 -6.601 -10.482 6.881 1.00 0.00 O ATOM 91 CB CYS A 7 -4.167 -8.961 7.912 1.00 0.00 C ATOM 92 SG CYS A 7 -4.260 -10.736 8.269 1.00 0.00 S ATOM 0 H CYS A 7 -5.380 -6.674 7.628 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.680 -8.950 5.820 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.144 -8.688 7.652 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.433 -8.389 8.801 1.00 0.00 H new ATOM 97 N THR A 8 -7.499 -8.506 7.210 1.00 0.00 N ATOM 98 CA THR A 8 -8.849 -9.107 7.410 1.00 0.00 C ATOM 99 C THR A 8 -9.883 -8.318 6.602 1.00 0.00 C ATOM 100 O THR A 8 -10.628 -8.874 5.820 1.00 0.00 O ATOM 101 CB THR A 8 -9.215 -9.060 8.896 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.881 -7.785 9.425 1.00 0.00 O ATOM 103 CG2 THR A 8 -8.441 -10.146 9.645 1.00 0.00 C ATOM 0 H THR A 8 -7.459 -7.490 7.286 1.00 0.00 H new ATOM 0 HA THR A 8 -8.839 -10.143 7.073 1.00 0.00 H new ATOM 0 HB THR A 8 -10.285 -9.231 9.014 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.117 -7.753 10.376 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.701 -10.114 10.703 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.699 -11.123 9.238 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.371 -9.976 9.529 1.00 0.00 H new ATOM 111 N SER A 9 -9.937 -7.027 6.786 1.00 0.00 N ATOM 112 CA SER A 9 -10.924 -6.208 6.027 1.00 0.00 C ATOM 113 C SER A 9 -10.343 -5.843 4.659 1.00 0.00 C ATOM 114 O SER A 9 -9.142 -5.803 4.476 1.00 0.00 O ATOM 115 CB SER A 9 -11.233 -4.928 6.805 1.00 0.00 C ATOM 116 OG SER A 9 -10.151 -4.639 7.679 1.00 0.00 O ATOM 0 H SER A 9 -9.341 -6.505 7.428 1.00 0.00 H new ATOM 0 HA SER A 9 -11.841 -6.782 5.892 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.391 -4.098 6.116 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.154 -5.048 7.375 1.00 0.00 H new ATOM 0 HG SER A 9 -9.395 -4.293 7.160 1.00 0.00 H new ATOM 122 N ILE A 10 -11.183 -5.572 3.698 1.00 0.00 N ATOM 123 CA ILE A 10 -10.670 -5.208 2.347 1.00 0.00 C ATOM 124 C ILE A 10 -10.110 -3.785 2.387 1.00 0.00 C ATOM 125 O ILE A 10 -10.832 -2.819 2.237 1.00 0.00 O ATOM 126 CB ILE A 10 -11.812 -5.277 1.329 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.660 -6.525 1.592 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.230 -5.349 -0.083 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.759 -7.759 1.629 1.00 0.00 C ATOM 0 H ILE A 10 -12.199 -5.587 3.789 1.00 0.00 H new ATOM 0 HA ILE A 10 -9.884 -5.904 2.056 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.435 -4.388 1.424 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.192 -6.423 2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.414 -6.636 0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.042 -5.398 -0.809 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.626 -4.462 -0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.607 -6.239 -0.175 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.364 -8.646 1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.247 -7.864 0.673 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.022 -7.648 2.425 1.00 0.00 H new ATOM 141 N CYS A 11 -8.829 -3.646 2.588 1.00 0.00 N ATOM 142 CA CYS A 11 -8.229 -2.285 2.640 1.00 0.00 C ATOM 143 C CYS A 11 -8.116 -1.716 1.223 1.00 0.00 C ATOM 144 O CYS A 11 -8.235 -2.430 0.245 1.00 0.00 O ATOM 145 CB CYS A 11 -6.835 -2.365 3.278 1.00 0.00 C ATOM 146 SG CYS A 11 -5.646 -3.049 2.091 1.00 0.00 S ATOM 0 H CYS A 11 -8.173 -4.416 2.718 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.864 -1.632 3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.514 -1.373 3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.870 -2.990 4.171 1.00 0.00 H new ATOM 151 N SER A 12 -7.875 -0.441 1.105 1.00 0.00 N ATOM 152 CA SER A 12 -7.743 0.171 -0.247 1.00 0.00 C ATOM 153 C SER A 12 -6.293 0.613 -0.448 1.00 0.00 C ATOM 154 O SER A 12 -5.471 0.491 0.438 1.00 0.00 O ATOM 155 CB SER A 12 -8.669 1.381 -0.356 1.00 0.00 C ATOM 156 OG SER A 12 -9.077 1.780 0.948 1.00 0.00 O ATOM 0 H SER A 12 -7.764 0.205 1.887 1.00 0.00 H new ATOM 0 HA SER A 12 -8.018 -0.556 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.156 2.202 -0.856 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.540 1.133 -0.962 1.00 0.00 H new ATOM 0 HG SER A 12 -9.670 2.557 0.882 1.00 0.00 H new ATOM 162 N LEU A 13 -5.969 1.128 -1.602 1.00 0.00 N ATOM 163 CA LEU A 13 -4.568 1.575 -1.842 1.00 0.00 C ATOM 164 C LEU A 13 -4.318 2.892 -1.101 1.00 0.00 C ATOM 165 O LEU A 13 -3.237 3.440 -1.142 1.00 0.00 O ATOM 166 CB LEU A 13 -4.346 1.779 -3.342 1.00 0.00 C ATOM 167 CG LEU A 13 -3.490 0.636 -3.888 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.268 -0.114 -4.972 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.201 1.204 -4.487 1.00 0.00 C ATOM 0 H LEU A 13 -6.610 1.258 -2.385 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.877 0.817 -1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.304 1.811 -3.862 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.854 2.735 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.243 -0.050 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.657 -0.929 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.186 -0.520 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.516 0.572 -5.782 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.591 0.389 -4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.448 1.891 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.645 1.737 -3.715 1.00 0.00 H new ATOM 181 N TYR A 14 -5.311 3.402 -0.422 1.00 0.00 N ATOM 182 CA TYR A 14 -5.130 4.683 0.321 1.00 0.00 C ATOM 183 C TYR A 14 -4.090 4.499 1.430 1.00 0.00 C ATOM 184 O TYR A 14 -3.659 5.452 2.050 1.00 0.00 O ATOM 185 CB TYR A 14 -6.468 5.096 0.942 1.00 0.00 C ATOM 186 CG TYR A 14 -6.296 6.385 1.709 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.911 6.353 3.054 1.00 0.00 C ATOM 188 CD2 TYR A 14 -6.524 7.613 1.076 1.00 0.00 C ATOM 189 CE1 TYR A 14 -5.753 7.549 3.766 1.00 0.00 C ATOM 190 CE2 TYR A 14 -6.367 8.808 1.787 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.981 8.776 3.134 1.00 0.00 C ATOM 192 OH TYR A 14 -5.826 9.955 3.834 1.00 0.00 O ATOM 0 H TYR A 14 -6.240 2.987 -0.350 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.786 5.455 -0.367 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.218 5.223 0.162 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.829 4.311 1.607 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.736 5.406 3.543 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.821 7.638 0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.455 7.524 4.804 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.543 9.755 1.298 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.022 10.713 3.245 1.00 0.00 H new ATOM 202 N GLN A 15 -3.683 3.285 1.689 1.00 0.00 N ATOM 203 CA GLN A 15 -2.674 3.051 2.762 1.00 0.00 C ATOM 204 C GLN A 15 -1.295 2.816 2.138 1.00 0.00 C ATOM 205 O GLN A 15 -0.352 3.533 2.407 1.00 0.00 O ATOM 206 CB GLN A 15 -3.078 1.822 3.578 1.00 0.00 C ATOM 207 CG GLN A 15 -2.294 1.799 4.891 1.00 0.00 C ATOM 208 CD GLN A 15 -2.853 2.860 5.840 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.240 3.888 6.050 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.001 2.655 6.425 1.00 0.00 N ATOM 0 H GLN A 15 -4.005 2.447 1.205 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.630 3.926 3.411 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.149 1.844 3.782 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.881 0.914 3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.363 0.813 5.350 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.238 1.988 4.699 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.516 1.792 6.249 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.383 3.357 7.058 1.00 0.00 H new ATOM 219 N LEU A 16 -1.165 1.808 1.319 1.00 0.00 N ATOM 220 CA LEU A 16 0.170 1.529 0.695 1.00 0.00 C ATOM 221 C LEU A 16 0.648 2.763 -0.076 1.00 0.00 C ATOM 222 O LEU A 16 1.772 3.202 0.079 1.00 0.00 O ATOM 223 CB LEU A 16 0.123 0.330 -0.275 1.00 0.00 C ATOM 224 CG LEU A 16 -1.292 -0.238 -0.413 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.349 -1.146 -1.643 1.00 0.00 C ATOM 226 CD2 LEU A 16 -1.641 -1.053 0.838 1.00 0.00 C ATOM 0 H LEU A 16 -1.914 1.169 1.054 1.00 0.00 H new ATOM 0 HA LEU A 16 0.858 1.286 1.505 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.486 0.641 -1.254 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.795 -0.451 0.081 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.006 0.578 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.354 -1.554 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.097 -0.569 -2.533 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.636 -1.962 -1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.648 -1.457 0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.930 -1.872 0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.592 -0.410 1.717 1.00 0.00 H new ATOM 238 N GLU A 17 -0.183 3.322 -0.913 1.00 0.00 N ATOM 239 CA GLU A 17 0.243 4.518 -1.696 1.00 0.00 C ATOM 240 C GLU A 17 0.959 5.509 -0.774 1.00 0.00 C ATOM 241 O GLU A 17 1.787 6.287 -1.206 1.00 0.00 O ATOM 242 CB GLU A 17 -0.981 5.196 -2.314 1.00 0.00 C ATOM 243 CG GLU A 17 -1.063 4.844 -3.801 1.00 0.00 C ATOM 244 CD GLU A 17 -2.337 5.442 -4.398 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.389 4.853 -4.213 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.241 6.481 -5.030 1.00 0.00 O ATOM 0 H GLU A 17 -1.136 3.004 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 17 0.921 4.202 -2.489 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.887 4.871 -1.802 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.914 6.277 -2.188 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.188 5.228 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.062 3.762 -3.930 1.00 0.00 H new ATOM 253 N ASN A 18 0.646 5.490 0.492 1.00 0.00 N ATOM 254 CA ASN A 18 1.310 6.430 1.439 1.00 0.00 C ATOM 255 C ASN A 18 2.553 5.758 2.019 1.00 0.00 C ATOM 256 O ASN A 18 3.560 6.393 2.265 1.00 0.00 O ATOM 257 CB ASN A 18 0.344 6.785 2.572 1.00 0.00 C ATOM 258 CG ASN A 18 1.053 7.687 3.585 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.095 8.889 3.418 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.615 7.153 4.634 1.00 0.00 N ATOM 0 H ASN A 18 -0.041 4.864 0.912 1.00 0.00 H new ATOM 0 HA ASN A 18 1.595 7.341 0.913 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.534 7.291 2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.008 5.877 3.062 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.090 7.745 5.315 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.579 6.143 4.773 1.00 0.00 H new ATOM 267 N TYR A 19 2.489 4.474 2.233 1.00 0.00 N ATOM 268 CA TYR A 19 3.659 3.748 2.791 1.00 0.00 C ATOM 269 C TYR A 19 4.864 3.936 1.867 1.00 0.00 C ATOM 270 O TYR A 19 5.998 3.958 2.305 1.00 0.00 O ATOM 271 CB TYR A 19 3.326 2.262 2.896 1.00 0.00 C ATOM 272 CG TYR A 19 3.002 1.920 4.331 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.029 1.567 5.215 1.00 0.00 C ATOM 274 CD2 TYR A 19 1.677 1.959 4.776 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.730 1.253 6.546 1.00 0.00 C ATOM 276 CE2 TYR A 19 1.378 1.645 6.108 1.00 0.00 C ATOM 277 CZ TYR A 19 2.403 1.292 6.993 1.00 0.00 C ATOM 278 OH TYR A 19 2.108 0.982 8.304 1.00 0.00 O ATOM 0 H TYR A 19 1.671 3.895 2.044 1.00 0.00 H new ATOM 0 HA TYR A 19 3.896 4.141 3.780 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.479 2.022 2.253 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.169 1.664 2.550 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.052 1.537 4.870 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.885 2.231 4.094 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.522 0.981 7.228 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.355 1.675 6.453 1.00 0.00 H new ATOM 0 HH TYR A 19 1.142 1.059 8.449 1.00 0.00 H new ATOM 288 N CYS A 20 4.628 4.071 0.592 1.00 0.00 N ATOM 289 CA CYS A 20 5.758 4.255 -0.360 1.00 0.00 C ATOM 290 C CYS A 20 6.374 5.642 -0.161 1.00 0.00 C ATOM 291 O CYS A 20 5.678 6.627 -0.010 1.00 0.00 O ATOM 292 CB CYS A 20 5.241 4.130 -1.794 1.00 0.00 C ATOM 293 SG CYS A 20 6.581 4.510 -2.951 1.00 0.00 S ATOM 0 H CYS A 20 3.700 4.062 0.168 1.00 0.00 H new ATOM 0 HA CYS A 20 6.514 3.492 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.868 3.121 -1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.405 4.812 -1.952 1.00 0.00 H new ATOM 298 N ASN A 21 7.676 5.727 -0.163 1.00 0.00 N ATOM 299 CA ASN A 21 8.337 7.050 0.025 1.00 0.00 C ATOM 300 C ASN A 21 8.669 7.652 -1.343 1.00 0.00 C ATOM 301 O ASN A 21 8.225 8.758 -1.604 1.00 0.00 O ATOM 302 CB ASN A 21 9.626 6.868 0.828 1.00 0.00 C ATOM 303 CG ASN A 21 10.330 8.218 0.975 1.00 0.00 C ATOM 304 OD1 ASN A 21 9.909 9.201 0.397 1.00 0.00 O ATOM 305 ND2 ASN A 21 11.390 8.308 1.729 1.00 0.00 N ATOM 0 H ASN A 21 8.311 4.938 -0.287 1.00 0.00 H new ATOM 0 HA ASN A 21 7.665 7.718 0.564 1.00 0.00 H new ATOM 0 HB2 ASN A 21 9.399 6.455 1.811 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.282 6.156 0.327 1.00 0.00 H new ATOM 0 HD21 ASN A 21 11.867 9.204 1.834 1.00 0.00 H new ATOM 0 HD22 ASN A 21 11.743 7.483 2.214 1.00 0.00 H new ATOM 377 N HIS B 5 -7.511 -9.312 -0.436 1.00 0.00 N ATOM 378 CA HIS B 5 -6.998 -9.492 0.951 1.00 0.00 C ATOM 379 C HIS B 5 -5.469 -9.453 0.941 1.00 0.00 C ATOM 380 O HIS B 5 -4.834 -9.839 -0.021 1.00 0.00 O ATOM 381 CB HIS B 5 -7.472 -10.841 1.496 1.00 0.00 C ATOM 382 CG HIS B 5 -6.992 -11.944 0.596 1.00 0.00 C ATOM 383 ND1 HIS B 5 -5.966 -12.803 0.959 1.00 0.00 N ATOM 384 CD2 HIS B 5 -7.389 -12.345 -0.656 1.00 0.00 C ATOM 385 CE1 HIS B 5 -5.783 -13.667 -0.054 1.00 0.00 C ATOM 386 NE2 HIS B 5 -6.625 -13.433 -1.063 1.00 0.00 N ATOM 0 HA HIS B 5 -7.375 -8.690 1.585 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.091 -10.991 2.506 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -8.560 -10.857 1.560 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -8.175 -11.885 -1.236 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -5.044 -14.455 -0.052 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -6.693 -13.943 -1.944 1.00 0.00 H new ATOM 394 N LEU B 6 -4.872 -8.989 2.004 1.00 0.00 N ATOM 395 CA LEU B 6 -3.383 -8.926 2.056 1.00 0.00 C ATOM 396 C LEU B 6 -2.911 -9.296 3.464 1.00 0.00 C ATOM 397 O LEU B 6 -3.163 -8.586 4.418 1.00 0.00 O ATOM 398 CB LEU B 6 -2.922 -7.506 1.721 1.00 0.00 C ATOM 399 CG LEU B 6 -3.569 -7.048 0.414 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.395 -5.536 0.261 1.00 0.00 C ATOM 401 CD2 LEU B 6 -2.899 -7.758 -0.765 1.00 0.00 C ATOM 0 H LEU B 6 -5.350 -8.651 2.839 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.961 -9.625 1.333 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.192 -6.826 2.529 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.836 -7.478 1.630 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.631 -7.293 0.431 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.856 -5.209 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.872 -5.028 1.099 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.333 -5.292 0.245 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.361 -7.431 -1.697 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -1.837 -7.513 -0.781 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.022 -8.836 -0.658 1.00 0.00 H new ATOM 413 N CYS B 7 -2.231 -10.402 3.605 1.00 0.00 N ATOM 414 CA CYS B 7 -1.754 -10.808 4.957 1.00 0.00 C ATOM 415 C CYS B 7 -0.556 -11.756 4.835 1.00 0.00 C ATOM 416 O CYS B 7 -0.677 -12.949 5.037 1.00 0.00 O ATOM 417 CB CYS B 7 -2.887 -11.520 5.696 1.00 0.00 C ATOM 418 SG CYS B 7 -2.563 -11.489 7.475 1.00 0.00 S ATOM 0 H CYS B 7 -1.987 -11.039 2.846 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.448 -9.919 5.508 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.838 -11.033 5.481 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.971 -12.550 5.349 1.00 0.00 H new ATOM 423 N GLY B 8 0.603 -11.240 4.522 1.00 0.00 N ATOM 424 CA GLY B 8 1.803 -12.119 4.409 1.00 0.00 C ATOM 425 C GLY B 8 2.165 -12.340 2.938 1.00 0.00 C ATOM 426 O GLY B 8 1.603 -13.188 2.273 1.00 0.00 O ATOM 0 H GLY B 8 0.770 -10.250 4.340 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.644 -11.666 4.933 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.607 -13.077 4.890 1.00 0.00 H new ATOM 430 N SER B 9 3.109 -11.590 2.431 1.00 0.00 N ATOM 431 CA SER B 9 3.533 -11.754 1.006 1.00 0.00 C ATOM 432 C SER B 9 2.565 -11.023 0.065 1.00 0.00 C ATOM 433 O SER B 9 2.971 -10.454 -0.929 1.00 0.00 O ATOM 434 CB SER B 9 3.564 -13.241 0.645 1.00 0.00 C ATOM 435 OG SER B 9 4.772 -13.530 -0.048 1.00 0.00 O ATOM 0 H SER B 9 3.609 -10.865 2.946 1.00 0.00 H new ATOM 0 HA SER B 9 4.528 -11.324 0.890 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.495 -13.848 1.548 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.705 -13.494 0.024 1.00 0.00 H new ATOM 0 HG SER B 9 4.797 -14.482 -0.280 1.00 0.00 H new ATOM 441 N GLU B 10 1.295 -11.030 0.364 1.00 0.00 N ATOM 442 CA GLU B 10 0.319 -10.330 -0.530 1.00 0.00 C ATOM 443 C GLU B 10 0.333 -8.829 -0.228 1.00 0.00 C ATOM 444 O GLU B 10 0.300 -8.010 -1.125 1.00 0.00 O ATOM 445 CB GLU B 10 -1.111 -10.876 -0.341 1.00 0.00 C ATOM 446 CG GLU B 10 -1.136 -12.009 0.691 1.00 0.00 C ATOM 447 CD GLU B 10 -2.562 -12.545 0.831 1.00 0.00 C ATOM 448 OE1 GLU B 10 -3.476 -11.861 0.401 1.00 0.00 O ATOM 449 OE2 GLU B 10 -2.715 -13.629 1.367 1.00 0.00 O ATOM 0 H GLU B 10 0.889 -11.485 1.182 1.00 0.00 H new ATOM 0 HA GLU B 10 0.619 -10.509 -1.563 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -1.771 -10.071 -0.018 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -1.494 -11.240 -1.295 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -0.464 -12.810 0.383 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -0.777 -11.645 1.654 1.00 0.00 H new ATOM 456 N LEU B 11 0.383 -8.458 1.023 1.00 0.00 N ATOM 457 CA LEU B 11 0.399 -7.006 1.363 1.00 0.00 C ATOM 458 C LEU B 11 1.747 -6.408 0.958 1.00 0.00 C ATOM 459 O LEU B 11 1.841 -5.251 0.599 1.00 0.00 O ATOM 460 CB LEU B 11 0.176 -6.828 2.868 1.00 0.00 C ATOM 461 CG LEU B 11 0.280 -5.347 3.253 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.410 -4.472 2.199 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.397 -5.135 4.608 1.00 0.00 C ATOM 0 H LEU B 11 0.413 -9.093 1.820 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.398 -6.493 0.825 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.805 -7.214 3.145 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.915 -7.407 3.422 1.00 0.00 H new ATOM 0 HG LEU B 11 1.332 -5.066 3.310 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.328 -3.424 2.486 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.069 -4.622 1.231 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.462 -4.748 2.129 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.327 -4.084 4.889 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.446 -5.424 4.540 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.099 -5.746 5.362 1.00 0.00 H new ATOM 475 N VAL B 12 2.790 -7.190 0.997 1.00 0.00 N ATOM 476 CA VAL B 12 4.122 -6.666 0.598 1.00 0.00 C ATOM 477 C VAL B 12 4.110 -6.394 -0.913 1.00 0.00 C ATOM 478 O VAL B 12 4.662 -5.419 -1.385 1.00 0.00 O ATOM 479 CB VAL B 12 5.209 -7.696 0.980 1.00 0.00 C ATOM 480 CG1 VAL B 12 5.981 -8.189 -0.252 1.00 0.00 C ATOM 481 CG2 VAL B 12 6.193 -7.041 1.951 1.00 0.00 C ATOM 0 H VAL B 12 2.776 -8.168 1.288 1.00 0.00 H new ATOM 0 HA VAL B 12 4.344 -5.734 1.117 1.00 0.00 H new ATOM 0 HB VAL B 12 4.718 -8.554 1.440 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.736 -8.912 0.057 1.00 0.00 H new ATOM 0 HG12 VAL B 12 5.290 -8.662 -0.949 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.466 -7.343 -0.740 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.965 -7.760 2.227 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.656 -6.178 1.473 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.661 -6.718 2.846 1.00 0.00 H new ATOM 491 N GLU B 13 3.475 -7.248 -1.669 1.00 0.00 N ATOM 492 CA GLU B 13 3.416 -7.042 -3.142 1.00 0.00 C ATOM 493 C GLU B 13 2.615 -5.777 -3.441 1.00 0.00 C ATOM 494 O GLU B 13 2.966 -4.999 -4.303 1.00 0.00 O ATOM 495 CB GLU B 13 2.733 -8.241 -3.802 1.00 0.00 C ATOM 496 CG GLU B 13 3.618 -9.480 -3.654 1.00 0.00 C ATOM 497 CD GLU B 13 4.172 -9.876 -5.023 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.450 -9.736 -5.996 1.00 0.00 O ATOM 499 OE2 GLU B 13 5.310 -10.311 -5.075 1.00 0.00 O ATOM 0 H GLU B 13 2.994 -8.081 -1.328 1.00 0.00 H new ATOM 0 HA GLU B 13 4.427 -6.940 -3.535 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.761 -8.418 -3.341 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.552 -8.034 -4.857 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.436 -9.275 -2.964 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.042 -10.303 -3.231 1.00 0.00 H new ATOM 506 N ALA B 14 1.542 -5.561 -2.728 1.00 0.00 N ATOM 507 CA ALA B 14 0.724 -4.341 -2.967 1.00 0.00 C ATOM 508 C ALA B 14 1.608 -3.111 -2.772 1.00 0.00 C ATOM 509 O ALA B 14 1.548 -2.161 -3.526 1.00 0.00 O ATOM 510 CB ALA B 14 -0.434 -4.299 -1.969 1.00 0.00 C ATOM 0 H ALA B 14 1.198 -6.177 -1.991 1.00 0.00 H new ATOM 0 HA ALA B 14 0.324 -4.355 -3.981 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.033 -3.405 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.057 -5.184 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.039 -4.277 -0.954 1.00 0.00 H new ATOM 516 N LEU B 15 2.434 -3.132 -1.764 1.00 0.00 N ATOM 517 CA LEU B 15 3.340 -1.978 -1.504 1.00 0.00 C ATOM 518 C LEU B 15 4.500 -2.017 -2.499 1.00 0.00 C ATOM 519 O LEU B 15 5.175 -1.032 -2.717 1.00 0.00 O ATOM 520 CB LEU B 15 3.885 -2.086 -0.079 1.00 0.00 C ATOM 521 CG LEU B 15 2.739 -1.952 0.922 1.00 0.00 C ATOM 522 CD1 LEU B 15 2.980 -2.897 2.097 1.00 0.00 C ATOM 523 CD2 LEU B 15 2.674 -0.513 1.435 1.00 0.00 C ATOM 0 H LEU B 15 2.521 -3.905 -1.104 1.00 0.00 H new ATOM 0 HA LEU B 15 2.794 -1.041 -1.618 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.389 -3.043 0.056 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.627 -1.307 0.097 1.00 0.00 H new ATOM 0 HG LEU B 15 1.799 -2.207 0.433 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.163 -2.803 2.813 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.028 -3.924 1.734 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.921 -2.640 2.584 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.856 -0.418 2.149 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.614 -0.258 1.924 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.505 0.164 0.598 1.00 0.00 H new ATOM 535 N GLU B 16 4.731 -3.148 -3.107 1.00 0.00 N ATOM 536 CA GLU B 16 5.842 -3.248 -4.094 1.00 0.00 C ATOM 537 C GLU B 16 5.352 -2.705 -5.435 1.00 0.00 C ATOM 538 O GLU B 16 6.127 -2.258 -6.258 1.00 0.00 O ATOM 539 CB GLU B 16 6.264 -4.710 -4.249 1.00 0.00 C ATOM 540 CG GLU B 16 7.718 -4.774 -4.720 1.00 0.00 C ATOM 541 CD GLU B 16 8.109 -6.230 -4.978 1.00 0.00 C ATOM 542 OE1 GLU B 16 7.227 -7.016 -5.282 1.00 0.00 O ATOM 543 OE2 GLU B 16 9.286 -6.535 -4.871 1.00 0.00 O ATOM 0 H GLU B 16 4.199 -4.006 -2.963 1.00 0.00 H new ATOM 0 HA GLU B 16 6.700 -2.670 -3.751 1.00 0.00 H new ATOM 0 HB2 GLU B 16 6.155 -5.234 -3.299 1.00 0.00 H new ATOM 0 HB3 GLU B 16 5.616 -5.213 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.843 -4.187 -5.630 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.375 -4.338 -3.967 1.00 0.00 H new ATOM 550 N LEU B 17 4.067 -2.730 -5.651 1.00 0.00 N ATOM 551 CA LEU B 17 3.512 -2.205 -6.925 1.00 0.00 C ATOM 552 C LEU B 17 3.447 -0.683 -6.835 1.00 0.00 C ATOM 553 O LEU B 17 3.586 0.019 -7.818 1.00 0.00 O ATOM 554 CB LEU B 17 2.109 -2.771 -7.140 1.00 0.00 C ATOM 555 CG LEU B 17 2.107 -3.685 -8.366 1.00 0.00 C ATOM 556 CD1 LEU B 17 2.711 -2.941 -9.559 1.00 0.00 C ATOM 557 CD2 LEU B 17 2.944 -4.932 -8.070 1.00 0.00 C ATOM 0 H LEU B 17 3.375 -3.094 -4.995 1.00 0.00 H new ATOM 0 HA LEU B 17 4.145 -2.500 -7.762 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.791 -3.328 -6.258 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.395 -1.959 -7.278 1.00 0.00 H new ATOM 0 HG LEU B 17 1.083 -3.977 -8.600 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.710 -3.593 -10.433 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.119 -2.050 -9.770 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.735 -2.650 -9.325 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.944 -5.585 -8.942 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.967 -4.637 -7.837 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.517 -5.463 -7.219 1.00 0.00 H new ATOM 569 N VAL B 18 3.251 -0.167 -5.650 1.00 0.00 N ATOM 570 CA VAL B 18 3.192 1.312 -5.477 1.00 0.00 C ATOM 571 C VAL B 18 4.612 1.857 -5.472 1.00 0.00 C ATOM 572 O VAL B 18 4.952 2.756 -6.216 1.00 0.00 O ATOM 573 CB VAL B 18 2.536 1.661 -4.138 1.00 0.00 C ATOM 574 CG1 VAL B 18 1.745 2.963 -4.277 1.00 0.00 C ATOM 575 CG2 VAL B 18 1.597 0.539 -3.716 1.00 0.00 C ATOM 0 H VAL B 18 3.129 -0.708 -4.794 1.00 0.00 H new ATOM 0 HA VAL B 18 2.610 1.746 -6.290 1.00 0.00 H new ATOM 0 HB VAL B 18 3.311 1.786 -3.382 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.279 3.209 -3.323 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.418 3.768 -4.571 1.00 0.00 H new ATOM 0 HG13 VAL B 18 0.973 2.840 -5.037 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.133 0.792 -2.763 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.824 0.408 -4.473 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.162 -0.387 -3.610 1.00 0.00 H new ATOM 585 N CYS B 19 5.444 1.318 -4.628 1.00 0.00 N ATOM 586 CA CYS B 19 6.842 1.802 -4.559 1.00 0.00 C ATOM 587 C CYS B 19 7.704 1.030 -5.561 1.00 0.00 C ATOM 588 O CYS B 19 8.061 1.535 -6.607 1.00 0.00 O ATOM 589 CB CYS B 19 7.386 1.593 -3.144 1.00 0.00 C ATOM 590 SG CYS B 19 8.019 3.163 -2.501 1.00 0.00 S ATOM 0 H CYS B 19 5.213 0.562 -3.983 1.00 0.00 H new ATOM 0 HA CYS B 19 6.870 2.864 -4.804 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.599 1.212 -2.493 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.180 0.846 -3.155 1.00 0.00 H new ATOM 595 N GLY B 20 8.041 -0.192 -5.249 1.00 0.00 N ATOM 596 CA GLY B 20 8.877 -0.997 -6.185 1.00 0.00 C ATOM 597 C GLY B 20 10.314 -1.066 -5.662 1.00 0.00 C ATOM 598 O GLY B 20 10.577 -1.610 -4.608 1.00 0.00 O ATOM 0 H GLY B 20 7.774 -0.667 -4.387 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.466 -2.002 -6.282 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.862 -0.549 -7.179 1.00 0.00 H new ATOM 602 N GLU B 21 11.247 -0.520 -6.394 1.00 0.00 N ATOM 603 CA GLU B 21 12.667 -0.556 -5.943 1.00 0.00 C ATOM 604 C GLU B 21 12.879 0.487 -4.844 1.00 0.00 C ATOM 605 O GLU B 21 13.755 0.357 -4.013 1.00 0.00 O ATOM 606 CB GLU B 21 13.586 -0.241 -7.125 1.00 0.00 C ATOM 607 CG GLU B 21 13.130 1.055 -7.799 1.00 0.00 C ATOM 608 CD GLU B 21 12.839 0.786 -9.276 1.00 0.00 C ATOM 609 OE1 GLU B 21 13.700 0.232 -9.938 1.00 0.00 O ATOM 610 OE2 GLU B 21 11.760 1.143 -9.721 1.00 0.00 O ATOM 0 H GLU B 21 11.087 -0.050 -7.285 1.00 0.00 H new ATOM 0 HA GLU B 21 12.899 -1.548 -5.555 1.00 0.00 H new ATOM 0 HB2 GLU B 21 14.616 -0.141 -6.782 1.00 0.00 H new ATOM 0 HB3 GLU B 21 13.567 -1.062 -7.842 1.00 0.00 H new ATOM 0 HG2 GLU B 21 12.237 1.440 -7.306 1.00 0.00 H new ATOM 0 HG3 GLU B 21 13.902 1.819 -7.703 1.00 0.00 H new ATOM 617 N ARG B 22 12.085 1.522 -4.834 1.00 0.00 N ATOM 618 CA ARG B 22 12.245 2.572 -3.790 1.00 0.00 C ATOM 619 C ARG B 22 11.973 1.968 -2.411 1.00 0.00 C ATOM 620 O ARG B 22 12.495 2.418 -1.411 1.00 0.00 O ATOM 621 CB ARG B 22 11.257 3.710 -4.058 1.00 0.00 C ATOM 622 CG ARG B 22 11.423 4.195 -5.500 1.00 0.00 C ATOM 623 CD ARG B 22 10.132 4.866 -5.967 1.00 0.00 C ATOM 624 NE ARG B 22 10.460 6.124 -6.711 1.00 0.00 N ATOM 625 CZ ARG B 22 11.267 7.020 -6.204 1.00 0.00 C ATOM 626 NH1 ARG B 22 11.666 6.934 -4.962 1.00 0.00 N ATOM 627 NH2 ARG B 22 11.635 8.040 -6.931 1.00 0.00 N ATOM 0 H ARG B 22 11.333 1.686 -5.503 1.00 0.00 H new ATOM 0 HA ARG B 22 13.263 2.962 -3.818 1.00 0.00 H new ATOM 0 HB2 ARG B 22 10.236 3.367 -3.893 1.00 0.00 H new ATOM 0 HB3 ARG B 22 11.433 4.531 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.254 4.898 -5.565 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.664 3.355 -6.151 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.570 4.188 -6.609 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.498 5.093 -5.110 1.00 0.00 H new ATOM 0 HE ARG B 22 10.047 6.285 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG B 22 11.348 6.162 -4.376 1.00 0.00 H new ATOM 0 HH12 ARG B 22 12.295 7.639 -4.579 1.00 0.00 H new ATOM 0 HH21 ARG B 22 11.293 8.134 -7.887 1.00 0.00 H new ATOM 0 HH22 ARG B 22 12.264 8.743 -6.542 1.00 0.00 H new ATOM 641 N GLY B 23 11.162 0.946 -2.350 1.00 0.00 N ATOM 642 CA GLY B 23 10.862 0.311 -1.036 1.00 0.00 C ATOM 643 C GLY B 23 9.906 1.198 -0.235 1.00 0.00 C ATOM 644 O GLY B 23 9.740 2.367 -0.520 1.00 0.00 O ATOM 0 H GLY B 23 10.695 0.524 -3.153 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.417 -0.672 -1.190 1.00 0.00 H new ATOM 0 HA3 GLY B 23 11.785 0.158 -0.477 1.00 0.00 H new ATOM 648 N PHE B 24 9.276 0.649 0.767 1.00 0.00 N ATOM 649 CA PHE B 24 8.330 1.455 1.591 1.00 0.00 C ATOM 650 C PHE B 24 8.605 1.198 3.074 1.00 0.00 C ATOM 651 O PHE B 24 9.616 0.631 3.437 1.00 0.00 O ATOM 652 CB PHE B 24 6.884 1.062 1.260 1.00 0.00 C ATOM 653 CG PHE B 24 6.841 -0.351 0.733 1.00 0.00 C ATOM 654 CD1 PHE B 24 7.189 -0.600 -0.596 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.455 -1.405 1.568 1.00 0.00 C ATOM 656 CE1 PHE B 24 7.151 -1.906 -1.097 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.418 -2.713 1.069 1.00 0.00 C ATOM 658 CZ PHE B 24 6.766 -2.963 -0.264 1.00 0.00 C ATOM 0 H PHE B 24 9.376 -0.325 1.052 1.00 0.00 H new ATOM 0 HA PHE B 24 8.471 2.513 1.371 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.263 1.145 2.152 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.472 1.748 0.519 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.488 0.216 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.186 -1.210 2.596 1.00 0.00 H new ATOM 0 HE1 PHE B 24 7.418 -2.098 -2.126 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.121 -3.528 1.712 1.00 0.00 H new ATOM 0 HZ PHE B 24 6.737 -3.971 -0.650 1.00 0.00 H new ATOM 668 N PHE B 25 7.719 1.614 3.937 1.00 0.00 N ATOM 669 CA PHE B 25 7.940 1.396 5.394 1.00 0.00 C ATOM 670 C PHE B 25 7.391 0.026 5.801 1.00 0.00 C ATOM 671 O PHE B 25 6.798 -0.128 6.850 1.00 0.00 O ATOM 672 CB PHE B 25 7.222 2.490 6.187 1.00 0.00 C ATOM 673 CG PHE B 25 8.037 3.760 6.145 1.00 0.00 C ATOM 674 CD1 PHE B 25 8.061 4.537 4.981 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.765 4.161 7.269 1.00 0.00 C ATOM 676 CE1 PHE B 25 8.816 5.716 4.941 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.521 5.340 7.230 1.00 0.00 C ATOM 678 CZ PHE B 25 9.545 6.117 6.066 1.00 0.00 C ATOM 0 H PHE B 25 6.852 2.095 3.696 1.00 0.00 H new ATOM 0 HA PHE B 25 9.008 1.433 5.606 1.00 0.00 H new ATOM 0 HB2 PHE B 25 6.231 2.667 5.768 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.079 2.171 7.219 1.00 0.00 H new ATOM 0 HD1 PHE B 25 7.497 4.227 4.113 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.745 3.562 8.167 1.00 0.00 H new ATOM 0 HE1 PHE B 25 8.835 6.315 4.043 1.00 0.00 H new ATOM 0 HE2 PHE B 25 10.085 5.649 8.098 1.00 0.00 H new ATOM 0 HZ PHE B 25 10.127 7.027 6.036 1.00 0.00 H new ATOM 688 N TYR B 26 7.588 -0.973 4.984 1.00 0.00 N ATOM 689 CA TYR B 26 7.082 -2.332 5.331 1.00 0.00 C ATOM 690 C TYR B 26 7.861 -3.386 4.543 1.00 0.00 C ATOM 691 O TYR B 26 7.822 -3.422 3.329 1.00 0.00 O ATOM 692 CB TYR B 26 5.596 -2.437 4.983 1.00 0.00 C ATOM 693 CG TYR B 26 5.088 -3.805 5.373 1.00 0.00 C ATOM 694 CD1 TYR B 26 4.931 -4.133 6.724 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.777 -4.745 4.383 1.00 0.00 C ATOM 696 CE1 TYR B 26 4.464 -5.403 7.087 1.00 0.00 C ATOM 697 CE2 TYR B 26 4.311 -6.014 4.745 1.00 0.00 C ATOM 698 CZ TYR B 26 4.153 -6.343 6.096 1.00 0.00 C ATOM 699 OH TYR B 26 3.694 -7.593 6.454 1.00 0.00 O ATOM 0 H TYR B 26 8.077 -0.907 4.091 1.00 0.00 H new ATOM 0 HA TYR B 26 7.216 -2.500 6.400 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.033 -1.664 5.506 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.448 -2.272 3.916 1.00 0.00 H new ATOM 0 HD1 TYR B 26 5.170 -3.407 7.487 1.00 0.00 H new ATOM 0 HD2 TYR B 26 4.897 -4.491 3.340 1.00 0.00 H new ATOM 0 HE1 TYR B 26 4.344 -5.657 8.130 1.00 0.00 H new ATOM 0 HE2 TYR B 26 4.073 -6.740 3.981 1.00 0.00 H new ATOM 0 HH TYR B 26 2.880 -7.800 5.948 1.00 0.00 H new