USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.74! K(o=-1.7!,f=-0.69) USER MOD Single : A 9 SER OG : rot 180:sc= -0.157 USER MOD Single : A 12 SER OG : rot 180:sc= -1.06 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.046) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.64 K(o=-1.6,f=-0.75) USER MOD Single : B 1 PHE N :NH3+ -120:sc= 0.122 (180deg=0.0307) USER MOD Single : B 3 ASN : amide:sc= -0.13 K(o=-0.13,f=-3.4!) USER MOD Single : B 4 GLN : amide:sc= -0.251 K(o=-0.25,f=-2.7!) USER MOD Single : B 5 HIS : no HE2:sc= -10.6! C(o=-11!,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 84:sc= -11.8! USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.193 1.858 1.720 1.00 0.00 N ATOM 11 CA LEU A 2 -3.718 0.886 0.696 1.00 0.00 C ATOM 12 C LEU A 2 -3.340 1.641 -0.580 1.00 0.00 C ATOM 13 O LEU A 2 -2.242 1.518 -1.086 1.00 0.00 O ATOM 14 CB LEU A 2 -4.836 -0.111 0.388 1.00 0.00 C ATOM 15 CG LEU A 2 -4.372 -1.085 -0.695 1.00 0.00 C ATOM 16 CD1 LEU A 2 -3.577 -2.222 -0.053 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.592 -1.663 -1.412 1.00 0.00 C ATOM 0 HA LEU A 2 -2.847 0.350 1.073 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.108 -0.658 1.291 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.728 0.419 0.056 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.741 -0.559 -1.411 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.246 -2.916 -0.826 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.708 -1.813 0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.209 -2.749 0.662 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.264 -2.358 -2.185 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.221 -2.189 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.162 -0.854 -1.869 1.00 0.00 H new ATOM 29 N LEU A 3 -4.244 2.423 -1.103 1.00 0.00 N ATOM 30 CA LEU A 3 -3.945 3.190 -2.344 1.00 0.00 C ATOM 31 C LEU A 3 -3.703 4.648 -1.974 1.00 0.00 C ATOM 32 O LEU A 3 -2.868 5.322 -2.545 1.00 0.00 O ATOM 33 CB LEU A 3 -5.135 3.108 -3.305 1.00 0.00 C ATOM 34 CG LEU A 3 -5.866 1.777 -3.119 1.00 0.00 C ATOM 35 CD1 LEU A 3 -7.276 1.881 -3.703 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.098 0.673 -3.847 1.00 0.00 C ATOM 0 H LEU A 3 -5.180 2.564 -0.723 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.062 2.771 -2.828 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.819 3.937 -3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.789 3.202 -4.334 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.929 1.543 -2.056 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.796 0.932 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.825 2.671 -3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.213 2.114 -4.766 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.616 -0.277 -3.717 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.038 0.911 -4.909 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.092 0.597 -3.435 1.00 0.00 H new ATOM 48 N GLU A 4 -4.434 5.133 -1.018 1.00 0.00 N ATOM 49 CA GLU A 4 -4.268 6.549 -0.589 1.00 0.00 C ATOM 50 C GLU A 4 -2.891 6.736 0.050 1.00 0.00 C ATOM 51 O GLU A 4 -2.428 7.842 0.236 1.00 0.00 O ATOM 52 CB GLU A 4 -5.355 6.906 0.427 1.00 0.00 C ATOM 53 CG GLU A 4 -5.228 8.381 0.813 1.00 0.00 C ATOM 54 CD GLU A 4 -6.403 8.776 1.708 1.00 0.00 C ATOM 55 OE1 GLU A 4 -7.481 8.239 1.510 1.00 0.00 O ATOM 56 OE2 GLU A 4 -6.207 9.610 2.577 1.00 0.00 O ATOM 0 H GLU A 4 -5.146 4.608 -0.509 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.354 7.201 -1.458 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.341 6.713 0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.260 6.278 1.313 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.286 8.552 1.334 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.214 9.002 -0.082 1.00 0.00 H new ATOM 63 N GLN A 5 -2.230 5.663 0.393 1.00 0.00 N ATOM 64 CA GLN A 5 -0.884 5.790 1.020 1.00 0.00 C ATOM 65 C GLN A 5 0.194 5.412 0.005 1.00 0.00 C ATOM 66 O GLN A 5 1.328 5.842 0.096 1.00 0.00 O ATOM 67 CB GLN A 5 -0.794 4.864 2.233 1.00 0.00 C ATOM 68 CG GLN A 5 0.015 5.549 3.337 1.00 0.00 C ATOM 69 CD GLN A 5 -0.931 6.046 4.431 1.00 0.00 C ATOM 70 OE1 GLN A 5 -1.444 7.145 4.354 1.00 0.00 O ATOM 71 NE2 GLN A 5 -1.186 5.279 5.454 1.00 0.00 N ATOM 0 H GLN A 5 -2.563 4.707 0.266 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.731 6.821 1.340 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.793 4.623 2.595 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.322 3.923 1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.739 4.851 3.757 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.580 6.384 2.923 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.756 4.356 5.519 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.816 5.602 6.189 1.00 0.00 H new ATOM 80 N CYS A 6 -0.150 4.608 -0.960 1.00 0.00 N ATOM 81 CA CYS A 6 0.852 4.195 -1.984 1.00 0.00 C ATOM 82 C CYS A 6 0.583 4.938 -3.294 1.00 0.00 C ATOM 83 O CYS A 6 1.489 5.226 -4.052 1.00 0.00 O ATOM 84 CB CYS A 6 0.749 2.690 -2.223 1.00 0.00 C ATOM 85 SG CYS A 6 1.036 1.813 -0.666 1.00 0.00 S ATOM 0 H CYS A 6 -1.084 4.217 -1.086 1.00 0.00 H new ATOM 0 HA CYS A 6 1.853 4.439 -1.628 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.236 2.440 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.480 2.378 -2.969 1.00 0.00 H new ATOM 90 N CYS A 7 -0.654 5.250 -3.570 1.00 0.00 N ATOM 91 CA CYS A 7 -0.976 5.975 -4.831 1.00 0.00 C ATOM 92 C CYS A 7 -0.814 7.474 -4.593 1.00 0.00 C ATOM 93 O CYS A 7 -0.568 8.238 -5.505 1.00 0.00 O ATOM 94 CB CYS A 7 -2.418 5.667 -5.244 1.00 0.00 C ATOM 95 SG CYS A 7 -2.662 6.064 -6.997 1.00 0.00 S ATOM 0 H CYS A 7 -1.455 5.034 -2.977 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.303 5.655 -5.627 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.638 4.614 -5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.111 6.245 -4.632 1.00 0.00 H new ATOM 100 N HIS A 8 -0.942 7.897 -3.366 1.00 0.00 N ATOM 101 CA HIS A 8 -0.787 9.343 -3.055 1.00 0.00 C ATOM 102 C HIS A 8 0.555 9.556 -2.354 1.00 0.00 C ATOM 103 O HIS A 8 1.095 10.644 -2.334 1.00 0.00 O ATOM 104 CB HIS A 8 -1.924 9.793 -2.137 1.00 0.00 C ATOM 105 CG HIS A 8 -1.791 11.263 -1.851 1.00 0.00 C ATOM 106 ND1 HIS A 8 -2.456 11.854 -0.798 1.00 0.00 N ATOM 107 CD2 HIS A 8 -1.073 12.240 -2.483 1.00 0.00 C ATOM 108 CE1 HIS A 8 -2.130 13.154 -0.819 1.00 0.00 C ATOM 109 NE2 HIS A 8 -1.286 13.437 -1.831 1.00 0.00 N ATOM 0 H HIS A 8 -1.148 7.301 -2.564 1.00 0.00 H new ATOM 0 HA HIS A 8 -0.819 9.926 -3.975 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.886 9.589 -2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.898 9.227 -1.206 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.443 12.098 -3.349 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -2.498 13.884 -0.113 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.888 14.346 -2.066 1.00 0.00 H new ATOM 117 N SER A 9 1.099 8.516 -1.782 1.00 0.00 N ATOM 118 CA SER A 9 2.408 8.641 -1.083 1.00 0.00 C ATOM 119 C SER A 9 3.167 7.319 -1.199 1.00 0.00 C ATOM 120 O SER A 9 2.673 6.357 -1.752 1.00 0.00 O ATOM 121 CB SER A 9 2.170 8.965 0.392 1.00 0.00 C ATOM 122 OG SER A 9 1.216 10.014 0.496 1.00 0.00 O ATOM 0 H SER A 9 0.690 7.582 -1.769 1.00 0.00 H new ATOM 0 HA SER A 9 2.992 9.441 -1.538 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.812 8.079 0.917 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.106 9.261 0.867 1.00 0.00 H new ATOM 0 HG SER A 9 1.061 10.222 1.441 1.00 0.00 H new ATOM 128 N ILE A 10 4.363 7.259 -0.682 1.00 0.00 N ATOM 129 CA ILE A 10 5.148 5.996 -0.765 1.00 0.00 C ATOM 130 C ILE A 10 4.871 5.144 0.476 1.00 0.00 C ATOM 131 O ILE A 10 4.652 5.653 1.557 1.00 0.00 O ATOM 132 CB ILE A 10 6.643 6.333 -0.853 1.00 0.00 C ATOM 133 CG1 ILE A 10 6.995 6.690 -2.299 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.486 5.131 -0.415 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.982 8.210 -2.470 1.00 0.00 C ATOM 0 H ILE A 10 4.831 8.030 -0.206 1.00 0.00 H new ATOM 0 HA ILE A 10 4.856 5.435 -1.653 1.00 0.00 H new ATOM 0 HB ILE A 10 6.855 7.176 -0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.978 6.294 -2.553 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.280 6.231 -2.982 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.544 5.385 -0.483 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.240 4.870 0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.274 4.282 -1.065 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.233 8.462 -3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.990 8.594 -2.234 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.714 8.658 -1.798 1.00 0.00 H new ATOM 147 N CYS A 11 4.885 3.847 0.328 1.00 0.00 N ATOM 148 CA CYS A 11 4.629 2.957 1.495 1.00 0.00 C ATOM 149 C CYS A 11 5.762 1.935 1.606 1.00 0.00 C ATOM 150 O CYS A 11 6.460 1.662 0.649 1.00 0.00 O ATOM 151 CB CYS A 11 3.293 2.229 1.308 1.00 0.00 C ATOM 152 SG CYS A 11 3.045 1.840 -0.443 1.00 0.00 S ATOM 0 H CYS A 11 5.063 3.365 -0.553 1.00 0.00 H new ATOM 0 HA CYS A 11 4.584 3.554 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.282 1.313 1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.475 2.852 1.671 1.00 0.00 H new ATOM 157 N SER A 12 5.956 1.370 2.766 1.00 0.00 N ATOM 158 CA SER A 12 7.049 0.371 2.937 1.00 0.00 C ATOM 159 C SER A 12 6.596 -0.987 2.397 1.00 0.00 C ATOM 160 O SER A 12 5.559 -1.500 2.769 1.00 0.00 O ATOM 161 CB SER A 12 7.391 0.240 4.421 1.00 0.00 C ATOM 162 OG SER A 12 6.313 -0.398 5.096 1.00 0.00 O ATOM 0 H SER A 12 5.405 1.557 3.603 1.00 0.00 H new ATOM 0 HA SER A 12 7.930 0.702 2.387 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.307 -0.338 4.546 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.574 1.224 4.852 1.00 0.00 H new ATOM 0 HG SER A 12 6.529 -0.485 6.048 1.00 0.00 H new ATOM 168 N LEU A 13 7.369 -1.579 1.525 1.00 0.00 N ATOM 169 CA LEU A 13 6.982 -2.906 0.968 1.00 0.00 C ATOM 170 C LEU A 13 6.633 -3.853 2.118 1.00 0.00 C ATOM 171 O LEU A 13 5.815 -4.739 1.979 1.00 0.00 O ATOM 172 CB LEU A 13 8.150 -3.485 0.166 1.00 0.00 C ATOM 173 CG LEU A 13 7.643 -4.613 -0.735 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.600 -4.129 -2.185 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.587 -5.813 -0.628 1.00 0.00 C ATOM 0 H LEU A 13 8.250 -1.201 1.176 1.00 0.00 H new ATOM 0 HA LEU A 13 6.118 -2.790 0.314 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.613 -2.704 -0.437 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.917 -3.863 0.842 1.00 0.00 H new ATOM 0 HG LEU A 13 6.642 -4.907 -0.420 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.239 -4.933 -2.826 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.929 -3.273 -2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.601 -3.835 -2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.227 -6.617 -1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.588 -5.518 -0.943 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.619 -6.159 0.405 1.00 0.00 H new ATOM 187 N TYR A 14 7.247 -3.669 3.254 1.00 0.00 N ATOM 188 CA TYR A 14 6.949 -4.557 4.413 1.00 0.00 C ATOM 189 C TYR A 14 5.475 -4.425 4.784 1.00 0.00 C ATOM 190 O TYR A 14 4.775 -5.401 4.960 1.00 0.00 O ATOM 191 CB TYR A 14 7.816 -4.145 5.606 1.00 0.00 C ATOM 192 CG TYR A 14 7.728 -5.200 6.682 1.00 0.00 C ATOM 193 CD1 TYR A 14 7.969 -6.545 6.367 1.00 0.00 C ATOM 194 CD2 TYR A 14 7.406 -4.836 7.996 1.00 0.00 C ATOM 195 CE1 TYR A 14 7.889 -7.523 7.366 1.00 0.00 C ATOM 196 CE2 TYR A 14 7.325 -5.816 8.996 1.00 0.00 C ATOM 197 CZ TYR A 14 7.567 -7.159 8.680 1.00 0.00 C ATOM 198 OH TYR A 14 7.487 -8.123 9.664 1.00 0.00 O ATOM 0 H TYR A 14 7.942 -2.943 3.430 1.00 0.00 H new ATOM 0 HA TYR A 14 7.166 -5.591 4.147 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.851 -4.019 5.290 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.482 -3.184 5.997 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.216 -6.827 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.220 -3.800 8.239 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.076 -8.559 7.123 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.076 -5.535 10.009 1.00 0.00 H new ATOM 0 HH TYR A 14 7.255 -7.701 10.517 1.00 0.00 H new ATOM 208 N GLN A 15 5.004 -3.221 4.899 1.00 0.00 N ATOM 209 CA GLN A 15 3.573 -3.006 5.253 1.00 0.00 C ATOM 210 C GLN A 15 2.703 -3.267 4.024 1.00 0.00 C ATOM 211 O GLN A 15 1.500 -3.412 4.121 1.00 0.00 O ATOM 212 CB GLN A 15 3.374 -1.564 5.725 1.00 0.00 C ATOM 213 CG GLN A 15 2.685 -1.563 7.091 1.00 0.00 C ATOM 214 CD GLN A 15 1.964 -0.229 7.298 1.00 0.00 C ATOM 215 OE1 GLN A 15 0.750 -0.181 7.326 1.00 0.00 O ATOM 216 NE2 GLN A 15 2.665 0.862 7.444 1.00 0.00 N ATOM 0 H GLN A 15 5.549 -2.369 4.763 1.00 0.00 H new ATOM 0 HA GLN A 15 3.288 -3.690 6.053 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.336 -1.056 5.791 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.772 -1.014 5.002 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.973 -2.386 7.152 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.420 -1.718 7.881 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.684 0.821 7.420 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.194 1.756 7.582 1.00 0.00 H new ATOM 225 N LEU A 16 3.303 -3.334 2.867 1.00 0.00 N ATOM 226 CA LEU A 16 2.512 -3.592 1.632 1.00 0.00 C ATOM 227 C LEU A 16 2.179 -5.080 1.562 1.00 0.00 C ATOM 228 O LEU A 16 1.251 -5.491 0.894 1.00 0.00 O ATOM 229 CB LEU A 16 3.335 -3.191 0.406 1.00 0.00 C ATOM 230 CG LEU A 16 2.557 -3.533 -0.866 1.00 0.00 C ATOM 231 CD1 LEU A 16 2.925 -2.542 -1.970 1.00 0.00 C ATOM 232 CD2 LEU A 16 2.916 -4.951 -1.316 1.00 0.00 C ATOM 0 H LEU A 16 4.307 -3.221 2.724 1.00 0.00 H new ATOM 0 HA LEU A 16 1.592 -3.008 1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.554 -2.124 0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.292 -3.713 0.411 1.00 0.00 H new ATOM 0 HG LEU A 16 1.487 -3.474 -0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.371 -2.785 -2.877 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.672 -1.531 -1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.995 -2.602 -2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.362 -5.196 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.986 -5.009 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.656 -5.659 -0.529 1.00 0.00 H new ATOM 244 N GLU A 17 2.930 -5.891 2.255 1.00 0.00 N ATOM 245 CA GLU A 17 2.658 -7.352 2.238 1.00 0.00 C ATOM 246 C GLU A 17 1.422 -7.648 3.091 1.00 0.00 C ATOM 247 O GLU A 17 0.917 -8.752 3.106 1.00 0.00 O ATOM 248 CB GLU A 17 3.864 -8.103 2.808 1.00 0.00 C ATOM 249 CG GLU A 17 3.614 -9.610 2.723 1.00 0.00 C ATOM 250 CD GLU A 17 3.207 -10.141 4.099 1.00 0.00 C ATOM 251 OE1 GLU A 17 3.544 -9.501 5.081 1.00 0.00 O ATOM 252 OE2 GLU A 17 2.566 -11.177 4.147 1.00 0.00 O ATOM 0 H GLU A 17 3.720 -5.603 2.832 1.00 0.00 H new ATOM 0 HA GLU A 17 2.480 -7.678 1.213 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.765 -7.841 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.032 -7.809 3.844 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.830 -9.818 1.995 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.514 -10.119 2.377 1.00 0.00 H new ATOM 259 N ASN A 18 0.933 -6.667 3.802 1.00 0.00 N ATOM 260 CA ASN A 18 -0.268 -6.893 4.655 1.00 0.00 C ATOM 261 C ASN A 18 -1.519 -6.950 3.775 1.00 0.00 C ATOM 262 O ASN A 18 -2.602 -7.246 4.238 1.00 0.00 O ATOM 263 CB ASN A 18 -0.403 -5.748 5.659 1.00 0.00 C ATOM 264 CG ASN A 18 -0.887 -6.300 7.002 1.00 0.00 C ATOM 265 OD1 ASN A 18 -2.052 -6.611 7.160 1.00 0.00 O ATOM 266 ND2 ASN A 18 -0.037 -6.435 7.983 1.00 0.00 N ATOM 0 H ASN A 18 1.313 -5.721 3.828 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.159 -7.836 5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.556 -5.246 5.785 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.106 -5.004 5.285 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.350 -6.801 8.882 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.940 -6.174 7.851 1.00 0.00 H new ATOM 273 N TYR A 19 -1.380 -6.669 2.507 1.00 0.00 N ATOM 274 CA TYR A 19 -2.564 -6.708 1.604 1.00 0.00 C ATOM 275 C TYR A 19 -2.650 -8.083 0.939 1.00 0.00 C ATOM 276 O TYR A 19 -3.385 -8.282 -0.008 1.00 0.00 O ATOM 277 CB TYR A 19 -2.422 -5.628 0.529 1.00 0.00 C ATOM 278 CG TYR A 19 -2.030 -4.323 1.178 1.00 0.00 C ATOM 279 CD1 TYR A 19 -2.725 -3.864 2.304 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.970 -3.570 0.653 1.00 0.00 C ATOM 281 CE1 TYR A 19 -2.361 -2.652 2.906 1.00 0.00 C ATOM 282 CE2 TYR A 19 -0.606 -2.359 1.255 1.00 0.00 C ATOM 283 CZ TYR A 19 -1.302 -1.900 2.383 1.00 0.00 C ATOM 284 OH TYR A 19 -0.943 -0.707 2.975 1.00 0.00 O ATOM 0 H TYR A 19 -0.499 -6.415 2.059 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.470 -6.526 2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.669 -5.924 -0.202 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.362 -5.511 -0.011 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.541 -4.444 2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.434 -3.924 -0.215 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.898 -2.298 3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.210 -1.779 0.851 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.189 -0.314 2.488 1.00 0.00 H new ATOM 294 N CYS A 20 -1.901 -9.034 1.427 1.00 0.00 N ATOM 295 CA CYS A 20 -1.938 -10.396 0.825 1.00 0.00 C ATOM 296 C CYS A 20 -2.767 -11.325 1.714 1.00 0.00 C ATOM 297 O CYS A 20 -2.645 -11.315 2.923 1.00 0.00 O ATOM 298 CB CYS A 20 -0.513 -10.939 0.710 1.00 0.00 C ATOM 299 SG CYS A 20 -0.563 -12.671 0.190 1.00 0.00 S ATOM 0 H CYS A 20 -1.265 -8.926 2.217 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.390 -10.344 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.055 -10.349 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.001 -10.851 1.668 1.00 0.00 H new ATOM 304 N ASN A 21 -3.610 -12.129 1.126 1.00 0.00 N ATOM 305 CA ASN A 21 -4.447 -13.056 1.939 1.00 0.00 C ATOM 306 C ASN A 21 -3.541 -14.045 2.676 1.00 0.00 C ATOM 307 O ASN A 21 -2.361 -14.081 2.367 1.00 0.00 O ATOM 308 CB ASN A 21 -5.399 -13.823 1.019 1.00 0.00 C ATOM 309 CG ASN A 21 -6.163 -14.869 1.833 1.00 0.00 C ATOM 310 OD1 ASN A 21 -7.245 -14.606 2.318 1.00 0.00 O ATOM 311 ND2 ASN A 21 -5.643 -16.054 2.003 1.00 0.00 N ATOM 312 OXT ASN A 21 -4.042 -14.750 3.536 1.00 0.00 O ATOM 0 H ASN A 21 -3.755 -12.184 0.118 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.026 -12.484 2.664 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.098 -13.134 0.545 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.838 -14.307 0.220 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.145 -16.759 2.543 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.734 -16.275 1.596 1.00 0.00 H new ATOM 320 N PHE B 1 14.514 -2.062 -1.233 1.00 0.00 N ATOM 321 CA PHE B 1 13.684 -1.066 -1.968 1.00 0.00 C ATOM 322 C PHE B 1 13.803 0.298 -1.285 1.00 0.00 C ATOM 323 O PHE B 1 14.617 0.491 -0.404 1.00 0.00 O ATOM 324 CB PHE B 1 12.222 -1.517 -1.962 1.00 0.00 C ATOM 325 CG PHE B 1 12.067 -2.729 -2.849 1.00 0.00 C ATOM 326 CD1 PHE B 1 12.287 -2.622 -4.229 1.00 0.00 C ATOM 327 CD2 PHE B 1 11.703 -3.963 -2.292 1.00 0.00 C ATOM 328 CE1 PHE B 1 12.143 -3.747 -5.052 1.00 0.00 C ATOM 329 CE2 PHE B 1 11.559 -5.088 -3.114 1.00 0.00 C ATOM 330 CZ PHE B 1 11.778 -4.980 -4.494 1.00 0.00 C ATOM 0 H1 PHE B 1 15.235 -2.453 -1.873 1.00 0.00 H new ATOM 0 H2 PHE B 1 14.980 -1.598 -0.427 1.00 0.00 H new ATOM 0 H3 PHE B 1 13.906 -2.831 -0.885 1.00 0.00 H new ATOM 0 HA PHE B 1 14.034 -0.988 -2.997 1.00 0.00 H new ATOM 0 HB2 PHE B 1 11.907 -1.754 -0.946 1.00 0.00 H new ATOM 0 HB3 PHE B 1 11.580 -0.710 -2.315 1.00 0.00 H new ATOM 0 HD1 PHE B 1 12.568 -1.672 -4.659 1.00 0.00 H new ATOM 0 HD2 PHE B 1 11.534 -4.046 -1.229 1.00 0.00 H new ATOM 0 HE1 PHE B 1 12.313 -3.664 -6.115 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.279 -6.039 -2.684 1.00 0.00 H new ATOM 0 HZ PHE B 1 11.665 -5.847 -5.128 1.00 0.00 H new ATOM 342 N VAL B 2 13.001 1.246 -1.685 1.00 0.00 N ATOM 343 CA VAL B 2 13.075 2.595 -1.055 1.00 0.00 C ATOM 344 C VAL B 2 11.760 3.346 -1.289 1.00 0.00 C ATOM 345 O VAL B 2 10.785 3.133 -0.597 1.00 0.00 O ATOM 346 CB VAL B 2 14.240 3.377 -1.667 1.00 0.00 C ATOM 347 CG1 VAL B 2 15.536 3.020 -0.936 1.00 0.00 C ATOM 348 CG2 VAL B 2 14.374 3.011 -3.147 1.00 0.00 C ATOM 0 H VAL B 2 12.299 1.146 -2.419 1.00 0.00 H new ATOM 0 HA VAL B 2 13.236 2.489 0.018 1.00 0.00 H new ATOM 0 HB VAL B 2 14.051 4.446 -1.570 1.00 0.00 H new ATOM 0 HG11 VAL B 2 16.365 3.577 -1.372 1.00 0.00 H new ATOM 0 HG12 VAL B 2 15.441 3.277 0.119 1.00 0.00 H new ATOM 0 HG13 VAL B 2 15.726 1.951 -1.033 1.00 0.00 H new ATOM 0 HG21 VAL B 2 15.203 3.566 -3.586 1.00 0.00 H new ATOM 0 HG22 VAL B 2 14.563 1.942 -3.242 1.00 0.00 H new ATOM 0 HG23 VAL B 2 13.451 3.264 -3.669 1.00 0.00 H new ATOM 358 N ASN B 3 11.722 4.224 -2.254 1.00 0.00 N ATOM 359 CA ASN B 3 10.469 4.983 -2.521 1.00 0.00 C ATOM 360 C ASN B 3 9.622 4.227 -3.547 1.00 0.00 C ATOM 361 O ASN B 3 9.805 4.364 -4.740 1.00 0.00 O ATOM 362 CB ASN B 3 10.817 6.368 -3.071 1.00 0.00 C ATOM 363 CG ASN B 3 10.990 7.349 -1.910 1.00 0.00 C ATOM 364 OD1 ASN B 3 10.034 7.948 -1.458 1.00 0.00 O ATOM 365 ND2 ASN B 3 12.178 7.542 -1.405 1.00 0.00 N ATOM 0 H ASN B 3 12.505 4.448 -2.868 1.00 0.00 H new ATOM 0 HA ASN B 3 9.907 5.091 -1.593 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.734 6.318 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.029 6.714 -3.739 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.303 8.195 -0.632 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.981 7.040 -1.784 1.00 0.00 H new ATOM 372 N GLN B 4 8.696 3.426 -3.093 1.00 0.00 N ATOM 373 CA GLN B 4 7.840 2.662 -4.043 1.00 0.00 C ATOM 374 C GLN B 4 6.431 3.260 -4.066 1.00 0.00 C ATOM 375 O GLN B 4 5.744 3.295 -3.065 1.00 0.00 O ATOM 376 CB GLN B 4 7.763 1.201 -3.598 1.00 0.00 C ATOM 377 CG GLN B 4 7.715 0.294 -4.829 1.00 0.00 C ATOM 378 CD GLN B 4 8.390 -1.041 -4.509 1.00 0.00 C ATOM 379 OE1 GLN B 4 9.194 -1.126 -3.603 1.00 0.00 O ATOM 380 NE2 GLN B 4 8.094 -2.095 -5.221 1.00 0.00 N ATOM 0 H GLN B 4 8.496 3.268 -2.105 1.00 0.00 H new ATOM 0 HA GLN B 4 8.273 2.719 -5.042 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.627 0.951 -2.983 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.877 1.044 -2.982 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.681 0.127 -5.130 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.218 0.775 -5.668 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.419 -2.023 -5.982 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.538 -2.990 -5.016 1.00 0.00 H new ATOM 389 N HIS B 5 5.995 3.727 -5.206 1.00 0.00 N ATOM 390 CA HIS B 5 4.630 4.319 -5.299 1.00 0.00 C ATOM 391 C HIS B 5 3.665 3.276 -5.872 1.00 0.00 C ATOM 392 O HIS B 5 3.692 2.974 -7.049 1.00 0.00 O ATOM 393 CB HIS B 5 4.666 5.539 -6.224 1.00 0.00 C ATOM 394 CG HIS B 5 4.746 6.793 -5.399 1.00 0.00 C ATOM 395 ND1 HIS B 5 5.256 7.965 -5.917 1.00 0.00 N ATOM 396 CD2 HIS B 5 4.380 7.043 -4.105 1.00 0.00 C ATOM 397 CE1 HIS B 5 5.187 8.879 -4.940 1.00 0.00 C ATOM 398 NE2 HIS B 5 4.659 8.362 -3.812 1.00 0.00 N ATOM 0 H HIS B 5 6.526 3.724 -6.077 1.00 0.00 H new ATOM 0 HA HIS B 5 4.295 4.624 -4.307 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.524 5.476 -6.893 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.774 5.560 -6.851 1.00 0.00 H new ATOM 0 HD1 HIS B 5 5.616 8.108 -6.861 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.944 6.326 -3.425 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.514 9.903 -5.043 1.00 0.00 H new ATOM 406 N LEU B 6 2.815 2.720 -5.051 1.00 0.00 N ATOM 407 CA LEU B 6 1.857 1.698 -5.552 1.00 0.00 C ATOM 408 C LEU B 6 0.466 2.317 -5.674 1.00 0.00 C ATOM 409 O LEU B 6 -0.033 2.935 -4.756 1.00 0.00 O ATOM 410 CB LEU B 6 1.813 0.526 -4.573 1.00 0.00 C ATOM 411 CG LEU B 6 2.778 -0.554 -5.042 1.00 0.00 C ATOM 412 CD1 LEU B 6 2.427 -0.968 -6.468 1.00 0.00 C ATOM 413 CD2 LEU B 6 4.198 0.006 -5.008 1.00 0.00 C ATOM 0 H LEU B 6 2.744 2.931 -4.056 1.00 0.00 H new ATOM 0 HA LEU B 6 2.179 1.343 -6.531 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.083 0.862 -3.572 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.801 0.125 -4.512 1.00 0.00 H new ATOM 0 HG LEU B 6 2.707 -1.424 -4.389 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.118 -1.741 -6.803 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.409 -1.356 -6.494 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.503 -0.103 -7.127 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.899 -0.759 -5.342 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.264 0.871 -5.668 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.447 0.306 -3.990 1.00 0.00 H new ATOM 425 N CYS B 7 -0.164 2.166 -6.806 1.00 0.00 N ATOM 426 CA CYS B 7 -1.512 2.755 -6.987 1.00 0.00 C ATOM 427 C CYS B 7 -2.567 1.646 -7.048 1.00 0.00 C ATOM 428 O CYS B 7 -3.043 1.176 -6.034 1.00 0.00 O ATOM 429 CB CYS B 7 -1.526 3.559 -8.284 1.00 0.00 C ATOM 430 SG CYS B 7 -1.059 5.274 -7.940 1.00 0.00 S ATOM 0 H CYS B 7 0.200 1.659 -7.612 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.744 3.407 -6.145 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.834 3.120 -9.003 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.518 3.525 -8.734 1.00 0.00 H new ATOM 435 N GLY B 8 -2.940 1.231 -8.226 1.00 0.00 N ATOM 436 CA GLY B 8 -3.970 0.159 -8.345 1.00 0.00 C ATOM 437 C GLY B 8 -3.323 -1.132 -8.849 1.00 0.00 C ATOM 438 O GLY B 8 -2.613 -1.805 -8.128 1.00 0.00 O ATOM 0 H GLY B 8 -2.578 1.586 -9.111 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.441 -0.014 -7.377 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.757 0.473 -9.031 1.00 0.00 H new ATOM 442 N SER B 9 -3.571 -1.488 -10.082 1.00 0.00 N ATOM 443 CA SER B 9 -2.977 -2.740 -10.631 1.00 0.00 C ATOM 444 C SER B 9 -1.515 -2.846 -10.205 1.00 0.00 C ATOM 445 O SER B 9 -0.971 -3.925 -10.074 1.00 0.00 O ATOM 446 CB SER B 9 -3.062 -2.721 -12.157 1.00 0.00 C ATOM 447 OG SER B 9 -1.936 -3.399 -12.699 1.00 0.00 O ATOM 0 H SER B 9 -4.159 -0.966 -10.731 1.00 0.00 H new ATOM 0 HA SER B 9 -3.529 -3.598 -10.246 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.983 -3.201 -12.487 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.091 -1.693 -12.518 1.00 0.00 H new ATOM 0 HG SER B 9 -1.989 -3.390 -13.678 1.00 0.00 H new ATOM 453 N ASP B 10 -0.876 -1.736 -9.981 1.00 0.00 N ATOM 454 CA ASP B 10 0.548 -1.771 -9.557 1.00 0.00 C ATOM 455 C ASP B 10 0.644 -2.467 -8.202 1.00 0.00 C ATOM 456 O ASP B 10 1.598 -3.161 -7.913 1.00 0.00 O ATOM 457 CB ASP B 10 1.077 -0.342 -9.436 1.00 0.00 C ATOM 458 CG ASP B 10 1.805 0.047 -10.723 1.00 0.00 C ATOM 459 OD1 ASP B 10 1.518 -0.551 -11.748 1.00 0.00 O ATOM 460 OD2 ASP B 10 2.638 0.936 -10.665 1.00 0.00 O ATOM 0 H ASP B 10 -1.279 -0.803 -10.073 1.00 0.00 H new ATOM 0 HA ASP B 10 1.141 -2.314 -10.293 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.253 0.347 -9.250 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.755 -0.265 -8.586 1.00 0.00 H new ATOM 465 N LEU B 11 -0.346 -2.290 -7.371 1.00 0.00 N ATOM 466 CA LEU B 11 -0.328 -2.937 -6.036 1.00 0.00 C ATOM 467 C LEU B 11 -0.127 -4.442 -6.202 1.00 0.00 C ATOM 468 O LEU B 11 0.701 -5.043 -5.546 1.00 0.00 O ATOM 469 CB LEU B 11 -1.665 -2.679 -5.345 1.00 0.00 C ATOM 470 CG LEU B 11 -1.587 -1.396 -4.516 1.00 0.00 C ATOM 471 CD1 LEU B 11 -2.953 -1.123 -3.888 1.00 0.00 C ATOM 472 CD2 LEU B 11 -0.547 -1.559 -3.407 1.00 0.00 C ATOM 0 H LEU B 11 -1.170 -1.721 -7.564 1.00 0.00 H new ATOM 0 HA LEU B 11 0.486 -2.528 -5.438 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.457 -2.594 -6.089 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.920 -3.522 -4.703 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.300 -0.565 -5.160 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.905 -0.210 -3.295 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.698 -1.006 -4.675 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.231 -1.958 -3.245 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.495 -0.642 -2.819 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.832 -2.389 -2.760 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.428 -1.762 -3.850 1.00 0.00 H new ATOM 484 N VAL B 12 -0.878 -5.060 -7.072 1.00 0.00 N ATOM 485 CA VAL B 12 -0.723 -6.527 -7.270 1.00 0.00 C ATOM 486 C VAL B 12 0.687 -6.824 -7.761 1.00 0.00 C ATOM 487 O VAL B 12 1.125 -7.953 -7.749 1.00 0.00 O ATOM 488 CB VAL B 12 -1.737 -7.026 -8.296 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.123 -6.516 -7.918 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.361 -6.506 -9.685 1.00 0.00 C ATOM 0 H VAL B 12 -1.589 -4.614 -7.652 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.897 -7.037 -6.322 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.738 -8.116 -8.309 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.852 -6.869 -8.647 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.390 -6.888 -6.929 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.119 -5.426 -7.907 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.086 -6.863 -10.416 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.360 -5.416 -9.678 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.368 -6.868 -9.952 1.00 0.00 H new ATOM 500 N GLU B 13 1.410 -5.818 -8.175 1.00 0.00 N ATOM 501 CA GLU B 13 2.802 -6.050 -8.642 1.00 0.00 C ATOM 502 C GLU B 13 3.674 -6.241 -7.410 1.00 0.00 C ATOM 503 O GLU B 13 4.391 -7.216 -7.279 1.00 0.00 O ATOM 504 CB GLU B 13 3.287 -4.837 -9.440 1.00 0.00 C ATOM 505 CG GLU B 13 4.137 -5.306 -10.622 1.00 0.00 C ATOM 506 CD GLU B 13 5.029 -4.158 -11.097 1.00 0.00 C ATOM 507 OE1 GLU B 13 4.492 -3.191 -11.613 1.00 0.00 O ATOM 508 OE2 GLU B 13 6.233 -4.264 -10.938 1.00 0.00 O ATOM 0 H GLU B 13 1.095 -4.848 -8.209 1.00 0.00 H new ATOM 0 HA GLU B 13 2.852 -6.928 -9.285 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.434 -4.260 -9.799 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.871 -4.177 -8.799 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.749 -6.158 -10.328 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.494 -5.641 -11.436 1.00 0.00 H new ATOM 515 N ALA B 14 3.585 -5.327 -6.485 1.00 0.00 N ATOM 516 CA ALA B 14 4.371 -5.458 -5.235 1.00 0.00 C ATOM 517 C ALA B 14 3.918 -6.735 -4.533 1.00 0.00 C ATOM 518 O ALA B 14 4.716 -7.517 -4.051 1.00 0.00 O ATOM 519 CB ALA B 14 4.096 -4.248 -4.344 1.00 0.00 C ATOM 0 H ALA B 14 2.999 -4.494 -6.544 1.00 0.00 H new ATOM 0 HA ALA B 14 5.439 -5.504 -5.447 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.671 -4.337 -3.422 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.388 -3.337 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.033 -4.205 -4.106 1.00 0.00 H new ATOM 525 N LEU B 15 2.632 -6.961 -4.497 1.00 0.00 N ATOM 526 CA LEU B 15 2.110 -8.194 -3.855 1.00 0.00 C ATOM 527 C LEU B 15 2.554 -9.391 -4.689 1.00 0.00 C ATOM 528 O LEU B 15 2.971 -10.410 -4.175 1.00 0.00 O ATOM 529 CB LEU B 15 0.581 -8.138 -3.802 1.00 0.00 C ATOM 530 CG LEU B 15 0.141 -6.935 -2.965 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.095 -6.290 -3.597 1.00 0.00 C ATOM 532 CD2 LEU B 15 -0.199 -7.400 -1.548 1.00 0.00 C ATOM 0 H LEU B 15 1.922 -6.341 -4.886 1.00 0.00 H new ATOM 0 HA LEU B 15 2.493 -8.282 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.175 -8.061 -4.810 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.188 -9.058 -3.370 1.00 0.00 H new ATOM 0 HG LEU B 15 0.950 -6.206 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.405 -5.434 -2.998 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.856 -5.958 -4.607 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.905 -7.018 -3.636 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.513 -6.545 -0.950 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.007 -8.130 -1.589 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.680 -7.857 -1.094 1.00 0.00 H new ATOM 544 N TYR B 16 2.472 -9.256 -5.978 1.00 0.00 N ATOM 545 CA TYR B 16 2.893 -10.358 -6.889 1.00 0.00 C ATOM 546 C TYR B 16 4.154 -11.035 -6.363 1.00 0.00 C ATOM 547 O TYR B 16 4.148 -12.177 -5.948 1.00 0.00 O ATOM 548 CB TYR B 16 3.243 -9.774 -8.257 1.00 0.00 C ATOM 549 CG TYR B 16 2.607 -10.603 -9.340 1.00 0.00 C ATOM 550 CD1 TYR B 16 2.682 -12.001 -9.286 1.00 0.00 C ATOM 551 CD2 TYR B 16 1.939 -9.977 -10.399 1.00 0.00 C ATOM 552 CE1 TYR B 16 2.087 -12.773 -10.293 1.00 0.00 C ATOM 553 CE2 TYR B 16 1.344 -10.748 -11.407 1.00 0.00 C ATOM 554 CZ TYR B 16 1.417 -12.147 -11.354 1.00 0.00 C ATOM 555 OH TYR B 16 0.832 -12.907 -12.344 1.00 0.00 O ATOM 0 H TYR B 16 2.127 -8.419 -6.449 1.00 0.00 H new ATOM 0 HA TYR B 16 2.074 -11.075 -6.953 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.895 -8.743 -8.323 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.325 -9.754 -8.389 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.198 -12.483 -8.469 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.882 -8.899 -10.439 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.145 -13.851 -10.252 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.829 -10.264 -12.224 1.00 0.00 H new ATOM 0 HH TYR B 16 0.409 -12.317 -13.002 1.00 0.00 H new ATOM 565 N LEU B 17 5.245 -10.332 -6.436 1.00 0.00 N ATOM 566 CA LEU B 17 6.550 -10.895 -6.013 1.00 0.00 C ATOM 567 C LEU B 17 6.538 -11.342 -4.545 1.00 0.00 C ATOM 568 O LEU B 17 7.087 -12.374 -4.213 1.00 0.00 O ATOM 569 CB LEU B 17 7.617 -9.829 -6.225 1.00 0.00 C ATOM 570 CG LEU B 17 8.840 -10.460 -6.887 1.00 0.00 C ATOM 571 CD1 LEU B 17 9.874 -9.376 -7.185 1.00 0.00 C ATOM 572 CD2 LEU B 17 9.444 -11.504 -5.948 1.00 0.00 C ATOM 0 H LEU B 17 5.287 -9.372 -6.778 1.00 0.00 H new ATOM 0 HA LEU B 17 6.761 -11.781 -6.611 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.225 -9.026 -6.850 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.896 -9.383 -5.270 1.00 0.00 H new ATOM 0 HG LEU B 17 8.543 -10.941 -7.819 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.747 -9.826 -7.658 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.440 -8.634 -7.856 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.173 -8.893 -6.255 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.317 -11.955 -6.419 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.742 -11.025 -5.015 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.704 -12.277 -5.739 1.00 0.00 H new ATOM 584 N VAL B 18 5.937 -10.599 -3.654 1.00 0.00 N ATOM 585 CA VAL B 18 5.944 -11.047 -2.229 1.00 0.00 C ATOM 586 C VAL B 18 5.024 -12.251 -2.074 1.00 0.00 C ATOM 587 O VAL B 18 5.385 -13.262 -1.505 1.00 0.00 O ATOM 588 CB VAL B 18 5.470 -9.918 -1.318 1.00 0.00 C ATOM 589 CG1 VAL B 18 6.415 -8.725 -1.453 1.00 0.00 C ATOM 590 CG2 VAL B 18 4.064 -9.493 -1.718 1.00 0.00 C ATOM 0 H VAL B 18 5.452 -9.722 -3.843 1.00 0.00 H new ATOM 0 HA VAL B 18 6.960 -11.322 -1.947 1.00 0.00 H new ATOM 0 HB VAL B 18 5.464 -10.267 -0.285 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.077 -7.918 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.423 -9.025 -1.166 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.420 -8.380 -2.487 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.728 -8.687 -1.066 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.069 -9.146 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.387 -10.342 -1.624 1.00 0.00 H new ATOM 600 N CYS B 19 3.840 -12.146 -2.587 1.00 0.00 N ATOM 601 CA CYS B 19 2.875 -13.273 -2.494 1.00 0.00 C ATOM 602 C CYS B 19 2.692 -13.891 -3.880 1.00 0.00 C ATOM 603 O CYS B 19 3.015 -15.039 -4.109 1.00 0.00 O ATOM 604 CB CYS B 19 1.533 -12.747 -1.989 1.00 0.00 C ATOM 605 SG CYS B 19 1.363 -13.116 -0.225 1.00 0.00 S ATOM 0 H CYS B 19 3.491 -11.320 -3.073 1.00 0.00 H new ATOM 0 HA CYS B 19 3.252 -14.028 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.467 -11.672 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.717 -13.206 -2.547 1.00 0.00 H new ATOM 610 N GLY B 20 2.181 -13.131 -4.809 1.00 0.00 N ATOM 611 CA GLY B 20 1.981 -13.663 -6.184 1.00 0.00 C ATOM 612 C GLY B 20 1.194 -14.975 -6.124 1.00 0.00 C ATOM 613 O GLY B 20 -0.013 -14.980 -5.975 1.00 0.00 O ATOM 0 H GLY B 20 1.893 -12.162 -4.674 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.444 -12.934 -6.791 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.946 -13.829 -6.663 1.00 0.00 H new ATOM 617 N GLU B 21 1.865 -16.087 -6.245 1.00 0.00 N ATOM 618 CA GLU B 21 1.155 -17.397 -6.202 1.00 0.00 C ATOM 619 C GLU B 21 0.369 -17.515 -4.897 1.00 0.00 C ATOM 620 O GLU B 21 -0.525 -18.328 -4.770 1.00 0.00 O ATOM 621 CB GLU B 21 2.175 -18.535 -6.289 1.00 0.00 C ATOM 622 CG GLU B 21 1.604 -19.668 -7.144 1.00 0.00 C ATOM 623 CD GLU B 21 2.028 -21.015 -6.557 1.00 0.00 C ATOM 624 OE1 GLU B 21 2.322 -21.057 -5.374 1.00 0.00 O ATOM 625 OE2 GLU B 21 2.052 -21.983 -7.300 1.00 0.00 O ATOM 0 H GLU B 21 2.875 -16.145 -6.372 1.00 0.00 H new ATOM 0 HA GLU B 21 0.466 -17.461 -7.044 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.106 -18.171 -6.724 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.412 -18.902 -5.291 1.00 0.00 H new ATOM 0 HG2 GLU B 21 0.517 -19.600 -7.177 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.960 -19.578 -8.170 1.00 0.00 H new ATOM 632 N ARG B 22 0.692 -16.710 -3.925 1.00 0.00 N ATOM 633 CA ARG B 22 -0.041 -16.777 -2.630 1.00 0.00 C ATOM 634 C ARG B 22 -1.347 -15.987 -2.739 1.00 0.00 C ATOM 635 O ARG B 22 -2.103 -15.887 -1.793 1.00 0.00 O ATOM 636 CB ARG B 22 0.826 -16.180 -1.520 1.00 0.00 C ATOM 637 CG ARG B 22 1.029 -17.222 -0.418 1.00 0.00 C ATOM 638 CD ARG B 22 1.693 -18.466 -1.011 1.00 0.00 C ATOM 639 NE ARG B 22 2.149 -19.359 0.092 1.00 0.00 N ATOM 640 CZ ARG B 22 2.807 -20.451 -0.185 1.00 0.00 C ATOM 641 NH1 ARG B 22 3.923 -20.388 -0.856 1.00 0.00 N ATOM 642 NH2 ARG B 22 2.349 -21.607 0.212 1.00 0.00 N ATOM 0 H ARG B 22 1.431 -16.009 -3.970 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.266 -17.817 -2.395 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.790 -15.869 -1.924 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.349 -15.289 -1.110 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.649 -16.810 0.378 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.071 -17.486 0.029 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.990 -18.995 -1.654 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.540 -18.178 -1.634 1.00 0.00 H new ATOM 0 HE ARG B 22 1.947 -19.117 1.062 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.282 -19.485 -1.165 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.437 -21.242 -1.072 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.477 -21.656 0.739 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.863 -22.461 -0.004 1.00 0.00 H new ATOM 656 N GLY B 23 -1.619 -15.422 -3.885 1.00 0.00 N ATOM 657 CA GLY B 23 -2.876 -14.639 -4.049 1.00 0.00 C ATOM 658 C GLY B 23 -2.875 -13.462 -3.072 1.00 0.00 C ATOM 659 O GLY B 23 -2.650 -13.625 -1.889 1.00 0.00 O ATOM 0 H GLY B 23 -1.025 -15.469 -4.713 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.959 -14.275 -5.073 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.741 -15.277 -3.866 1.00 0.00 H new ATOM 663 N PHE B 24 -3.126 -12.276 -3.554 1.00 0.00 N ATOM 664 CA PHE B 24 -3.137 -11.093 -2.652 1.00 0.00 C ATOM 665 C PHE B 24 -4.575 -10.610 -2.460 1.00 0.00 C ATOM 666 O PHE B 24 -5.510 -11.186 -2.981 1.00 0.00 O ATOM 667 CB PHE B 24 -2.299 -9.964 -3.259 1.00 0.00 C ATOM 668 CG PHE B 24 -2.173 -10.145 -4.755 1.00 0.00 C ATOM 669 CD1 PHE B 24 -3.266 -9.874 -5.590 1.00 0.00 C ATOM 670 CD2 PHE B 24 -0.961 -10.580 -5.309 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.149 -10.040 -6.976 1.00 0.00 C ATOM 672 CE2 PHE B 24 -0.843 -10.746 -6.695 1.00 0.00 C ATOM 673 CZ PHE B 24 -1.937 -10.476 -7.529 1.00 0.00 C ATOM 0 H PHE B 24 -3.324 -12.076 -4.534 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.713 -11.376 -1.689 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.762 -9.002 -3.041 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.309 -9.952 -2.803 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.199 -9.537 -5.164 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.118 -10.787 -4.667 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.992 -9.832 -7.618 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.091 -11.082 -7.121 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.846 -10.604 -8.598 1.00 0.00 H new ATOM 683 N PHE B 25 -4.760 -9.554 -1.716 1.00 0.00 N ATOM 684 CA PHE B 25 -6.136 -9.033 -1.490 1.00 0.00 C ATOM 685 C PHE B 25 -6.115 -7.503 -1.525 1.00 0.00 C ATOM 686 O PHE B 25 -6.735 -6.846 -0.712 1.00 0.00 O ATOM 687 CB PHE B 25 -6.642 -9.505 -0.125 1.00 0.00 C ATOM 688 CG PHE B 25 -8.019 -8.938 0.126 1.00 0.00 C ATOM 689 CD1 PHE B 25 -9.088 -9.304 -0.701 1.00 0.00 C ATOM 690 CD2 PHE B 25 -8.227 -8.048 1.188 1.00 0.00 C ATOM 691 CE1 PHE B 25 -10.366 -8.777 -0.469 1.00 0.00 C ATOM 692 CE2 PHE B 25 -9.504 -7.521 1.420 1.00 0.00 C ATOM 693 CZ PHE B 25 -10.574 -7.887 0.593 1.00 0.00 C ATOM 0 H PHE B 25 -4.016 -9.030 -1.255 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.798 -9.405 -2.272 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.675 -10.594 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.957 -9.184 0.659 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.928 -9.992 -1.518 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.403 -7.768 1.828 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.190 -9.057 -1.109 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.664 -6.832 2.237 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.559 -7.483 0.774 1.00 0.00 H new ATOM 703 N TYR B 26 -5.404 -6.930 -2.459 1.00 0.00 N ATOM 704 CA TYR B 26 -5.341 -5.450 -2.546 1.00 0.00 C ATOM 705 C TYR B 26 -6.751 -4.887 -2.750 1.00 0.00 C ATOM 706 O TYR B 26 -7.727 -5.450 -2.294 1.00 0.00 O ATOM 707 CB TYR B 26 -4.438 -5.063 -3.724 1.00 0.00 C ATOM 708 CG TYR B 26 -5.207 -5.133 -5.026 1.00 0.00 C ATOM 709 CD1 TYR B 26 -6.114 -6.178 -5.249 1.00 0.00 C ATOM 710 CD2 TYR B 26 -5.016 -4.149 -6.005 1.00 0.00 C ATOM 711 CE1 TYR B 26 -6.829 -6.238 -6.453 1.00 0.00 C ATOM 712 CE2 TYR B 26 -5.731 -4.210 -7.208 1.00 0.00 C ATOM 713 CZ TYR B 26 -6.638 -5.254 -7.432 1.00 0.00 C ATOM 714 OH TYR B 26 -7.343 -5.313 -8.617 1.00 0.00 O ATOM 0 H TYR B 26 -4.864 -7.429 -3.166 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.932 -5.037 -1.624 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.051 -4.055 -3.577 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.578 -5.732 -3.766 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.262 -6.936 -4.494 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.318 -3.344 -5.832 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.528 -7.043 -6.626 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.583 -3.452 -7.963 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.093 -4.554 -9.185 1.00 0.00 H new ATOM 724 N THR B 27 -6.864 -3.784 -3.434 1.00 0.00 N ATOM 725 CA THR B 27 -8.208 -3.189 -3.670 1.00 0.00 C ATOM 726 C THR B 27 -8.669 -3.523 -5.090 1.00 0.00 C ATOM 727 O THR B 27 -7.941 -3.349 -6.046 1.00 0.00 O ATOM 728 CB THR B 27 -8.126 -1.673 -3.503 1.00 0.00 C ATOM 729 OG1 THR B 27 -6.776 -1.256 -3.645 1.00 0.00 O ATOM 730 CG2 THR B 27 -8.641 -1.282 -2.118 1.00 0.00 C ATOM 0 H THR B 27 -6.083 -3.268 -3.840 1.00 0.00 H new ATOM 0 HA THR B 27 -8.920 -3.596 -2.952 1.00 0.00 H new ATOM 0 HB THR B 27 -8.738 -1.189 -4.264 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.566 -1.147 -4.596 1.00 0.00 H new ATOM 0 HG21 THR B 27 -8.582 -0.200 -2.000 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.677 -1.603 -2.011 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.031 -1.764 -1.354 1.00 0.00 H new