USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 357 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 30 SER OG : rot 56:sc= 0.239 USER MOD Set 1.2: A 32 TYR OH : rot 16:sc= 1.02 USER MOD Set 2.1: A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0633 X(o=-0.063,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00942 USER MOD Single : A 16 ASN : amide:sc= 0.209 K(o=0.21,f=-0.4) USER MOD Single : A 22 MET CE :methyl -176:sc= 0 (180deg=-0.0145) USER MOD Single : A 24 LYS NZ :NH3+ 150:sc= -0.0234 (180deg=-0.314) USER MOD Single : A 27 SER OG : rot 96:sc= 0.908 USER MOD Single : A 28 ASN : amide:sc= 1.29 K(o=1.3,f=-3.2!) USER MOD Single : A 35 LYS NZ :NH3+ 145:sc= 0.672 (180deg=-0.0651) USER MOD Single : A 37 GLN : amide:sc= 0.495 K(o=0.5,f=-0.38) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0704 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0589 USER MOD Single : A 48 ASN : amide:sc=-0.00555 K(o=-0.0056,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.102 -10.972 -10.226 1.00 0.00 N ATOM 15 CA HIS A 2 -10.288 -11.779 -9.328 1.00 0.00 C ATOM 16 C HIS A 2 -9.015 -11.006 -8.987 1.00 0.00 C ATOM 17 O HIS A 2 -8.390 -10.447 -9.884 1.00 0.00 O ATOM 18 CB HIS A 2 -9.961 -13.112 -10.014 1.00 0.00 C ATOM 19 CG HIS A 2 -9.104 -14.053 -9.201 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.365 -15.067 -9.792 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.850 -14.165 -7.853 1.00 0.00 C ATOM 22 CE1 HIS A 2 -7.721 -15.720 -8.809 1.00 0.00 C ATOM 23 NE2 HIS A 2 -7.973 -15.215 -7.601 1.00 0.00 N ATOM 0 HA HIS A 2 -10.824 -11.990 -8.403 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.896 -13.616 -10.260 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.454 -12.904 -10.956 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -9.274 -13.525 -7.094 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -7.069 -16.564 -8.980 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.608 -15.526 -6.701 1.00 0.00 H new ATOM 31 N LEU A 3 -8.629 -10.991 -7.705 1.00 0.00 N ATOM 32 CA LEU A 3 -7.453 -10.286 -7.222 1.00 0.00 C ATOM 33 C LEU A 3 -6.248 -11.219 -7.322 1.00 0.00 C ATOM 34 O LEU A 3 -5.972 -11.988 -6.402 1.00 0.00 O ATOM 35 CB LEU A 3 -7.653 -9.842 -5.765 1.00 0.00 C ATOM 36 CG LEU A 3 -8.890 -8.965 -5.525 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.908 -8.540 -4.054 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.880 -7.719 -6.412 1.00 0.00 C ATOM 0 H LEU A 3 -9.139 -11.479 -6.969 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.287 -9.396 -7.829 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.726 -10.729 -5.136 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.768 -9.294 -5.442 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.779 -9.544 -5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.781 -7.916 -3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.952 -9.426 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.003 -7.976 -3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.771 -7.124 -6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.992 -7.126 -6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.870 -8.018 -7.460 1.00 0.00 H new ATOM 50 N VAL A 4 -5.532 -11.140 -8.448 1.00 0.00 N ATOM 51 CA VAL A 4 -4.318 -11.913 -8.681 1.00 0.00 C ATOM 52 C VAL A 4 -3.121 -11.034 -8.339 1.00 0.00 C ATOM 53 O VAL A 4 -3.112 -9.854 -8.683 1.00 0.00 O ATOM 54 CB VAL A 4 -4.261 -12.443 -10.124 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.474 -13.336 -10.400 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.183 -11.334 -11.179 1.00 0.00 C ATOM 0 H VAL A 4 -5.785 -10.532 -9.227 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.306 -12.795 -8.040 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.339 -13.018 -10.206 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.427 -13.708 -11.424 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.471 -14.178 -9.708 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.389 -12.759 -10.265 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.146 -11.779 -12.173 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.062 -10.695 -11.101 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.285 -10.738 -11.015 1.00 0.00 H new ATOM 66 N LYS A 5 -2.121 -11.591 -7.647 1.00 0.00 N ATOM 67 CA LYS A 5 -0.981 -10.819 -7.187 1.00 0.00 C ATOM 68 C LYS A 5 -0.172 -10.307 -8.381 1.00 0.00 C ATOM 69 O LYS A 5 0.156 -11.073 -9.287 1.00 0.00 O ATOM 70 CB LYS A 5 -0.135 -11.659 -6.223 1.00 0.00 C ATOM 71 CG LYS A 5 0.804 -10.748 -5.428 1.00 0.00 C ATOM 72 CD LYS A 5 1.604 -11.549 -4.400 1.00 0.00 C ATOM 73 CE LYS A 5 2.430 -10.583 -3.551 1.00 0.00 C ATOM 74 NZ LYS A 5 3.245 -11.299 -2.556 1.00 0.00 N ATOM 0 H LYS A 5 -2.086 -12.579 -7.397 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.327 -9.944 -6.637 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.783 -12.211 -5.542 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.444 -12.396 -6.780 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.486 -10.240 -6.109 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.225 -9.976 -4.922 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.931 -12.127 -3.766 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.258 -12.261 -4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.079 -9.993 -4.198 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.765 -9.884 -3.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.792 -10.613 -1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.623 -11.842 -1.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.896 -11.948 -3.043 1.00 0.00 H new ATOM 88 N CYS A 6 0.130 -9.004 -8.375 1.00 0.00 N ATOM 89 CA CYS A 6 0.897 -8.328 -9.415 1.00 0.00 C ATOM 90 C CYS A 6 2.251 -9.004 -9.631 1.00 0.00 C ATOM 91 O CYS A 6 2.902 -9.407 -8.667 1.00 0.00 O ATOM 92 CB CYS A 6 1.137 -6.868 -9.011 1.00 0.00 C ATOM 93 SG CYS A 6 -0.342 -5.892 -8.660 1.00 0.00 S ATOM 0 H CYS A 6 -0.162 -8.378 -7.625 1.00 0.00 H new ATOM 0 HA CYS A 6 0.325 -8.379 -10.341 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.775 -6.856 -8.127 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.691 -6.377 -9.811 1.00 0.00 H new ATOM 98 N ALA A 7 2.680 -9.115 -10.896 1.00 0.00 N ATOM 99 CA ALA A 7 4.002 -9.630 -11.237 1.00 0.00 C ATOM 100 C ALA A 7 5.050 -8.649 -10.706 1.00 0.00 C ATOM 101 O ALA A 7 4.729 -7.489 -10.482 1.00 0.00 O ATOM 102 CB ALA A 7 4.119 -9.783 -12.756 1.00 0.00 C ATOM 0 H ALA A 7 2.118 -8.850 -11.705 1.00 0.00 H new ATOM 0 HA ALA A 7 4.161 -10.610 -10.786 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.107 -10.168 -13.008 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.358 -10.477 -13.111 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.975 -8.813 -13.232 1.00 0.00 H new ATOM 108 N GLU A 8 6.293 -9.092 -10.501 1.00 0.00 N ATOM 109 CA GLU A 8 7.347 -8.282 -9.895 1.00 0.00 C ATOM 110 C GLU A 8 7.517 -6.888 -10.510 1.00 0.00 C ATOM 111 O GLU A 8 7.632 -5.906 -9.779 1.00 0.00 O ATOM 112 CB GLU A 8 8.669 -9.056 -9.840 1.00 0.00 C ATOM 113 CG GLU A 8 9.378 -9.277 -11.187 1.00 0.00 C ATOM 114 CD GLU A 8 8.508 -10.001 -12.213 1.00 0.00 C ATOM 115 OE1 GLU A 8 8.246 -11.202 -11.990 1.00 0.00 O ATOM 116 OE2 GLU A 8 8.109 -9.336 -13.195 1.00 0.00 O ATOM 0 H GLU A 8 6.597 -10.032 -10.754 1.00 0.00 H new ATOM 0 HA GLU A 8 7.018 -8.086 -8.875 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.351 -8.525 -9.176 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.479 -10.030 -9.388 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.681 -8.312 -11.593 1.00 0.00 H new ATOM 0 HG3 GLU A 8 10.288 -9.853 -11.021 1.00 0.00 H new ATOM 123 N LYS A 9 7.520 -6.793 -11.844 1.00 0.00 N ATOM 124 CA LYS A 9 7.631 -5.527 -12.558 1.00 0.00 C ATOM 125 C LYS A 9 6.480 -4.565 -12.221 1.00 0.00 C ATOM 126 O LYS A 9 6.653 -3.351 -12.300 1.00 0.00 O ATOM 127 CB LYS A 9 7.754 -5.803 -14.064 1.00 0.00 C ATOM 128 CG LYS A 9 6.492 -6.440 -14.661 1.00 0.00 C ATOM 129 CD LYS A 9 6.753 -6.930 -16.087 1.00 0.00 C ATOM 130 CE LYS A 9 5.483 -7.561 -16.666 1.00 0.00 C ATOM 131 NZ LYS A 9 5.704 -8.047 -18.038 1.00 0.00 N ATOM 0 H LYS A 9 7.445 -7.603 -12.459 1.00 0.00 H new ATOM 0 HA LYS A 9 8.535 -5.014 -12.229 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.963 -4.868 -14.583 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.605 -6.462 -14.239 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.171 -7.275 -14.038 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.679 -5.714 -14.664 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.073 -6.097 -16.713 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.563 -7.659 -16.087 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.164 -8.388 -16.032 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.676 -6.828 -16.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.826 -8.469 -18.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.985 -7.252 -18.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.457 -8.764 -18.035 1.00 0.00 H new ATOM 145 N GLU A 10 5.317 -5.111 -11.838 1.00 0.00 N ATOM 146 CA GLU A 10 4.127 -4.375 -11.437 1.00 0.00 C ATOM 147 C GLU A 10 3.984 -4.263 -9.918 1.00 0.00 C ATOM 148 O GLU A 10 3.306 -3.344 -9.470 1.00 0.00 O ATOM 149 CB GLU A 10 2.880 -5.087 -11.967 1.00 0.00 C ATOM 150 CG GLU A 10 2.725 -4.994 -13.486 1.00 0.00 C ATOM 151 CD GLU A 10 1.549 -5.842 -13.963 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.677 -7.084 -13.884 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.544 -5.237 -14.394 1.00 0.00 O ATOM 0 H GLU A 10 5.182 -6.121 -11.800 1.00 0.00 H new ATOM 0 HA GLU A 10 4.228 -3.372 -11.852 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.920 -6.137 -11.677 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.997 -4.659 -11.493 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.572 -3.955 -13.778 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.642 -5.330 -13.971 1.00 0.00 H new ATOM 160 N LYS A 11 4.570 -5.159 -9.107 1.00 0.00 N ATOM 161 CA LYS A 11 4.339 -5.118 -7.665 1.00 0.00 C ATOM 162 C LYS A 11 4.930 -3.861 -7.022 1.00 0.00 C ATOM 163 O LYS A 11 4.529 -3.476 -5.926 1.00 0.00 O ATOM 164 CB LYS A 11 4.766 -6.424 -6.976 1.00 0.00 C ATOM 165 CG LYS A 11 6.238 -6.464 -6.544 1.00 0.00 C ATOM 166 CD LYS A 11 6.637 -7.837 -5.986 1.00 0.00 C ATOM 167 CE LYS A 11 5.821 -8.222 -4.749 1.00 0.00 C ATOM 168 NZ LYS A 11 6.342 -9.449 -4.123 1.00 0.00 N ATOM 0 H LYS A 11 5.193 -5.903 -9.422 1.00 0.00 H new ATOM 0 HA LYS A 11 3.263 -5.044 -7.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.139 -6.579 -6.098 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.577 -7.256 -7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.873 -6.221 -7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.414 -5.700 -5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.501 -8.594 -6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.697 -7.829 -5.731 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.844 -7.405 -4.027 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.778 -8.370 -5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.768 -9.683 -3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.297 -10.233 -4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.329 -9.299 -3.833 1.00 0.00 H new ATOM 182 N THR A 12 5.865 -3.213 -7.725 1.00 0.00 N ATOM 183 CA THR A 12 6.466 -1.949 -7.332 1.00 0.00 C ATOM 184 C THR A 12 5.468 -0.791 -7.424 1.00 0.00 C ATOM 185 O THR A 12 5.693 0.249 -6.809 1.00 0.00 O ATOM 186 CB THR A 12 7.673 -1.670 -8.228 1.00 0.00 C ATOM 187 OG1 THR A 12 7.284 -1.742 -9.585 1.00 0.00 O ATOM 188 CG2 THR A 12 8.804 -2.670 -7.966 1.00 0.00 C ATOM 0 H THR A 12 6.230 -3.570 -8.608 1.00 0.00 H new ATOM 0 HA THR A 12 6.779 -2.028 -6.291 1.00 0.00 H new ATOM 0 HB THR A 12 8.041 -0.670 -7.999 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.059 -1.561 -10.157 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.647 -2.445 -8.619 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.121 -2.597 -6.926 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.450 -3.681 -8.167 1.00 0.00 H new ATOM 196 N PHE A 13 4.371 -0.971 -8.176 1.00 0.00 N ATOM 197 CA PHE A 13 3.278 -0.015 -8.312 1.00 0.00 C ATOM 198 C PHE A 13 2.775 0.480 -6.952 1.00 0.00 C ATOM 199 O PHE A 13 2.278 1.598 -6.862 1.00 0.00 O ATOM 200 CB PHE A 13 2.142 -0.667 -9.110 1.00 0.00 C ATOM 201 CG PHE A 13 0.969 0.247 -9.382 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.032 1.170 -10.440 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.179 0.182 -8.574 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.015 2.088 -10.632 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.223 1.102 -8.761 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.134 2.067 -9.780 1.00 0.00 C ATOM 0 H PHE A 13 4.222 -1.819 -8.723 1.00 0.00 H new ATOM 0 HA PHE A 13 3.648 0.861 -8.845 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.539 -1.022 -10.061 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.787 -1.542 -8.566 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.883 1.174 -11.104 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.258 -0.576 -7.809 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.040 2.810 -11.434 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.094 1.069 -8.123 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.924 2.792 -9.908 1.00 0.00 H new ATOM 216 N CYS A 14 2.914 -0.338 -5.901 1.00 0.00 N ATOM 217 CA CYS A 14 2.584 0.028 -4.532 1.00 0.00 C ATOM 218 C CYS A 14 3.784 -0.320 -3.663 1.00 0.00 C ATOM 219 O CYS A 14 4.137 -1.488 -3.515 1.00 0.00 O ATOM 220 CB CYS A 14 1.293 -0.661 -4.094 1.00 0.00 C ATOM 221 SG CYS A 14 -0.172 0.029 -4.907 1.00 0.00 S ATOM 0 H CYS A 14 3.267 -1.291 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 14 2.389 1.096 -4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.360 -1.726 -4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.183 -0.567 -3.014 1.00 0.00 H new ATOM 226 N VAL A 15 4.409 0.721 -3.105 1.00 0.00 N ATOM 227 CA VAL A 15 5.641 0.624 -2.342 1.00 0.00 C ATOM 228 C VAL A 15 5.366 0.395 -0.850 1.00 0.00 C ATOM 229 O VAL A 15 4.229 0.137 -0.455 1.00 0.00 O ATOM 230 CB VAL A 15 6.496 1.873 -2.625 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.817 2.004 -4.120 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.836 3.170 -2.144 1.00 0.00 C ATOM 0 H VAL A 15 4.057 1.676 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 15 6.208 -0.251 -2.658 1.00 0.00 H new ATOM 0 HB VAL A 15 7.417 1.730 -2.060 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.422 2.896 -4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.369 1.125 -4.452 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.889 2.085 -4.686 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.486 4.015 -2.371 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.880 3.301 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.672 3.117 -1.068 1.00 0.00 H new ATOM 242 N ASN A 16 6.425 0.472 -0.031 1.00 0.00 N ATOM 243 CA ASN A 16 6.400 0.255 1.412 1.00 0.00 C ATOM 244 C ASN A 16 5.735 -1.078 1.767 1.00 0.00 C ATOM 245 O ASN A 16 4.903 -1.150 2.669 1.00 0.00 O ATOM 246 CB ASN A 16 5.758 1.451 2.130 1.00 0.00 C ATOM 247 CG ASN A 16 6.549 2.741 1.915 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.739 2.799 2.213 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.893 3.784 1.405 1.00 0.00 N ATOM 0 H ASN A 16 7.358 0.697 -0.376 1.00 0.00 H new ATOM 0 HA ASN A 16 7.428 0.185 1.768 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.739 1.586 1.768 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.692 1.240 3.197 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.380 4.667 1.251 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.904 3.699 1.169 1.00 0.00 H new ATOM 256 N GLY A 17 6.113 -2.136 1.039 1.00 0.00 N ATOM 257 CA GLY A 17 5.576 -3.475 1.219 1.00 0.00 C ATOM 258 C GLY A 17 4.105 -3.588 0.817 1.00 0.00 C ATOM 259 O GLY A 17 3.428 -4.508 1.272 1.00 0.00 O ATOM 0 H GLY A 17 6.812 -2.076 0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.163 -4.178 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.685 -3.767 2.264 1.00 0.00 H new ATOM 263 N GLY A 18 3.597 -2.670 -0.019 1.00 0.00 N ATOM 264 CA GLY A 18 2.207 -2.681 -0.434 1.00 0.00 C ATOM 265 C GLY A 18 1.894 -3.932 -1.252 1.00 0.00 C ATOM 266 O GLY A 18 2.513 -4.155 -2.291 1.00 0.00 O ATOM 0 H GLY A 18 4.144 -1.907 -0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.561 -2.644 0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.993 -1.791 -1.026 1.00 0.00 H new ATOM 270 N GLU A 19 0.944 -4.752 -0.780 1.00 0.00 N ATOM 271 CA GLU A 19 0.628 -6.029 -1.406 1.00 0.00 C ATOM 272 C GLU A 19 -0.266 -5.775 -2.618 1.00 0.00 C ATOM 273 O GLU A 19 -1.484 -5.696 -2.495 1.00 0.00 O ATOM 274 CB GLU A 19 -0.018 -6.975 -0.387 1.00 0.00 C ATOM 275 CG GLU A 19 0.923 -7.248 0.795 1.00 0.00 C ATOM 276 CD GLU A 19 0.262 -8.121 1.858 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.263 -9.190 1.475 1.00 0.00 O ATOM 278 OE2 GLU A 19 0.296 -7.706 3.037 1.00 0.00 O ATOM 0 H GLU A 19 0.379 -4.543 0.043 1.00 0.00 H new ATOM 0 HA GLU A 19 1.538 -6.519 -1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.948 -6.539 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.277 -7.915 -0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.827 -7.738 0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.230 -6.302 1.241 1.00 0.00 H new ATOM 285 N CYS A 20 0.363 -5.630 -3.787 1.00 0.00 N ATOM 286 CA CYS A 20 -0.278 -5.279 -5.044 1.00 0.00 C ATOM 287 C CYS A 20 -1.028 -6.469 -5.642 1.00 0.00 C ATOM 288 O CYS A 20 -0.463 -7.554 -5.770 1.00 0.00 O ATOM 289 CB CYS A 20 0.818 -4.797 -6.005 1.00 0.00 C ATOM 290 SG CYS A 20 0.364 -4.234 -7.675 1.00 0.00 S ATOM 0 H CYS A 20 1.370 -5.760 -3.881 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.016 -4.495 -4.874 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.343 -3.977 -5.516 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.534 -5.611 -6.118 1.00 0.00 H new ATOM 295 N PHE A 21 -2.293 -6.246 -6.019 1.00 0.00 N ATOM 296 CA PHE A 21 -3.133 -7.203 -6.727 1.00 0.00 C ATOM 297 C PHE A 21 -3.736 -6.496 -7.938 1.00 0.00 C ATOM 298 O PHE A 21 -3.718 -5.267 -8.021 1.00 0.00 O ATOM 299 CB PHE A 21 -4.242 -7.797 -5.850 1.00 0.00 C ATOM 300 CG PHE A 21 -3.750 -8.503 -4.606 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.541 -7.772 -3.426 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.499 -9.887 -4.627 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.002 -8.405 -2.293 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.972 -10.523 -3.490 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.715 -9.780 -2.325 1.00 0.00 C ATOM 0 H PHE A 21 -2.770 -5.364 -5.831 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.511 -8.045 -7.031 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.921 -6.997 -5.554 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.821 -8.502 -6.447 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.794 -6.723 -3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.711 -10.461 -5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.808 -7.834 -1.397 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.764 -11.583 -3.511 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.297 -10.265 -1.455 1.00 0.00 H new ATOM 315 N MET A 22 -4.263 -7.286 -8.876 1.00 0.00 N ATOM 316 CA MET A 22 -4.849 -6.814 -10.119 1.00 0.00 C ATOM 317 C MET A 22 -6.269 -7.358 -10.194 1.00 0.00 C ATOM 318 O MET A 22 -6.453 -8.568 -10.087 1.00 0.00 O ATOM 319 CB MET A 22 -4.018 -7.286 -11.318 1.00 0.00 C ATOM 320 CG MET A 22 -2.547 -6.888 -11.182 1.00 0.00 C ATOM 321 SD MET A 22 -1.534 -7.138 -12.662 1.00 0.00 S ATOM 322 CE MET A 22 -1.599 -8.940 -12.816 1.00 0.00 C ATOM 0 H MET A 22 -4.291 -8.301 -8.783 1.00 0.00 H new ATOM 0 HA MET A 22 -4.863 -5.724 -10.146 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.094 -8.369 -11.409 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.427 -6.859 -12.234 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.497 -5.836 -10.902 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.109 -7.457 -10.362 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.963 -9.258 -13.642 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.248 -9.397 -11.891 1.00 0.00 H new ATOM 0 HE3 MET A 22 -2.626 -9.252 -13.008 1.00 0.00 H new ATOM 332 N VAL A 23 -7.257 -6.471 -10.366 1.00 0.00 N ATOM 333 CA VAL A 23 -8.674 -6.798 -10.428 1.00 0.00 C ATOM 334 C VAL A 23 -8.976 -7.344 -11.822 1.00 0.00 C ATOM 335 O VAL A 23 -9.596 -6.670 -12.644 1.00 0.00 O ATOM 336 CB VAL A 23 -9.524 -5.552 -10.100 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.994 -5.947 -9.897 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.048 -4.828 -8.835 1.00 0.00 C ATOM 0 H VAL A 23 -7.078 -5.472 -10.469 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.927 -7.557 -9.688 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.414 -4.877 -10.949 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.581 -5.058 -9.666 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -11.376 -6.408 -10.808 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.070 -6.656 -9.072 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.682 -3.960 -8.652 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.107 -5.506 -7.984 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.016 -4.503 -8.968 1.00 0.00 H new ATOM 348 N LYS A 24 -8.523 -8.572 -12.094 1.00 0.00 N ATOM 349 CA LYS A 24 -8.645 -9.164 -13.411 1.00 0.00 C ATOM 350 C LYS A 24 -10.082 -9.585 -13.679 1.00 0.00 C ATOM 351 O LYS A 24 -10.565 -10.597 -13.172 1.00 0.00 O ATOM 352 CB LYS A 24 -7.658 -10.316 -13.602 1.00 0.00 C ATOM 353 CG LYS A 24 -6.225 -9.792 -13.751 1.00 0.00 C ATOM 354 CD LYS A 24 -5.931 -8.909 -14.977 1.00 0.00 C ATOM 355 CE LYS A 24 -6.365 -9.520 -16.317 1.00 0.00 C ATOM 356 NZ LYS A 24 -7.751 -9.170 -16.677 1.00 0.00 N ATOM 0 H LYS A 24 -8.066 -9.172 -11.407 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.383 -8.407 -14.151 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.715 -10.993 -12.750 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.932 -10.892 -14.486 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.977 -9.222 -12.855 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.552 -10.649 -13.781 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.434 -7.951 -14.848 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.861 -8.705 -15.014 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.692 -9.178 -17.103 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.270 -10.605 -16.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.843 -9.138 -17.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.401 -9.886 -16.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.988 -8.239 -16.280 1.00 0.00 H new ATOM 370 N ASP A 25 -10.734 -8.761 -14.499 1.00 0.00 N ATOM 371 CA ASP A 25 -12.072 -8.947 -15.030 1.00 0.00 C ATOM 372 C ASP A 25 -11.968 -8.917 -16.554 1.00 0.00 C ATOM 373 O ASP A 25 -10.973 -8.432 -17.095 1.00 0.00 O ATOM 374 CB ASP A 25 -12.973 -7.813 -14.522 1.00 0.00 C ATOM 375 CG ASP A 25 -14.450 -8.105 -14.764 1.00 0.00 C ATOM 376 OD1 ASP A 25 -15.050 -8.756 -13.881 1.00 0.00 O ATOM 377 OD2 ASP A 25 -14.952 -7.676 -15.826 1.00 0.00 O ATOM 0 H ASP A 25 -10.310 -7.893 -14.827 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.503 -9.895 -14.708 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.803 -7.665 -13.456 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -12.701 -6.883 -15.021 1.00 0.00 H new ATOM 382 N LEU A 26 -12.995 -9.416 -17.252 1.00 0.00 N ATOM 383 CA LEU A 26 -13.081 -9.355 -18.706 1.00 0.00 C ATOM 384 C LEU A 26 -13.549 -7.955 -19.121 1.00 0.00 C ATOM 385 O LEU A 26 -14.571 -7.803 -19.786 1.00 0.00 O ATOM 386 CB LEU A 26 -14.026 -10.456 -19.215 1.00 0.00 C ATOM 387 CG LEU A 26 -13.627 -11.875 -18.774 1.00 0.00 C ATOM 388 CD1 LEU A 26 -14.646 -12.877 -19.329 1.00 0.00 C ATOM 389 CD2 LEU A 26 -12.222 -12.260 -19.255 1.00 0.00 C ATOM 0 H LEU A 26 -13.793 -9.876 -16.815 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.104 -9.531 -19.155 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.035 -10.247 -18.861 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.056 -10.420 -20.304 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.618 -11.895 -17.684 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.370 -13.885 -19.021 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.638 -12.639 -18.944 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.656 -12.821 -20.417 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.986 -13.270 -18.919 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.187 -12.223 -20.344 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.493 -11.562 -18.845 1.00 0.00 H new ATOM 401 N SER A 27 -12.791 -6.932 -18.702 1.00 0.00 N ATOM 402 CA SER A 27 -13.081 -5.524 -18.919 1.00 0.00 C ATOM 403 C SER A 27 -11.779 -4.724 -18.993 1.00 0.00 C ATOM 404 O SER A 27 -11.577 -3.968 -19.940 1.00 0.00 O ATOM 405 CB SER A 27 -13.973 -4.981 -17.794 1.00 0.00 C ATOM 406 OG SER A 27 -15.227 -5.628 -17.778 1.00 0.00 O ATOM 0 H SER A 27 -11.926 -7.078 -18.182 1.00 0.00 H new ATOM 0 HA SER A 27 -13.613 -5.420 -19.864 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.477 -5.121 -16.834 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.116 -3.908 -17.926 1.00 0.00 H new ATOM 0 HG SER A 27 -15.211 -6.356 -17.123 1.00 0.00 H new ATOM 412 N ASN A 28 -10.911 -4.890 -17.984 1.00 0.00 N ATOM 413 CA ASN A 28 -9.674 -4.133 -17.823 1.00 0.00 C ATOM 414 C ASN A 28 -8.438 -5.022 -18.011 1.00 0.00 C ATOM 415 O ASN A 28 -8.514 -6.229 -17.776 1.00 0.00 O ATOM 416 CB ASN A 28 -9.660 -3.499 -16.428 1.00 0.00 C ATOM 417 CG ASN A 28 -9.503 -4.544 -15.323 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.387 -4.870 -14.927 1.00 0.00 O ATOM 419 ND2 ASN A 28 -10.620 -5.072 -14.825 1.00 0.00 N ATOM 0 H ASN A 28 -11.060 -5.574 -17.242 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.637 -3.359 -18.589 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.843 -2.780 -16.365 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.585 -2.944 -16.273 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.567 -5.774 -14.087 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.528 -4.774 -15.181 1.00 0.00 H new ATOM 426 N PRO A 29 -7.295 -4.438 -18.409 1.00 0.00 N ATOM 427 CA PRO A 29 -6.034 -5.149 -18.525 1.00 0.00 C ATOM 428 C PRO A 29 -5.430 -5.434 -17.146 1.00 0.00 C ATOM 429 O PRO A 29 -5.037 -6.569 -16.886 1.00 0.00 O ATOM 430 CB PRO A 29 -5.133 -4.249 -19.375 1.00 0.00 C ATOM 431 CG PRO A 29 -5.650 -2.840 -19.089 1.00 0.00 C ATOM 432 CD PRO A 29 -7.144 -3.055 -18.837 1.00 0.00 C ATOM 0 HA PRO A 29 -6.159 -6.126 -18.991 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.085 -4.355 -19.096 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.207 -4.495 -20.434 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.156 -2.399 -18.223 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.477 -2.170 -19.931 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.511 -2.370 -18.073 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.722 -2.863 -19.741 1.00 0.00 H new ATOM 440 N SER A 30 -5.342 -4.422 -16.269 1.00 0.00 N ATOM 441 CA SER A 30 -4.690 -4.557 -14.972 1.00 0.00 C ATOM 442 C SER A 30 -5.032 -3.393 -14.034 1.00 0.00 C ATOM 443 O SER A 30 -4.148 -2.626 -13.652 1.00 0.00 O ATOM 444 CB SER A 30 -3.169 -4.698 -15.157 1.00 0.00 C ATOM 445 OG SER A 30 -2.640 -3.574 -15.831 1.00 0.00 O ATOM 0 H SER A 30 -5.722 -3.492 -16.445 1.00 0.00 H new ATOM 0 HA SER A 30 -5.069 -5.462 -14.498 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.688 -4.804 -14.185 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.949 -5.604 -15.722 1.00 0.00 H new ATOM 0 HG SER A 30 -2.875 -2.758 -15.341 1.00 0.00 H new ATOM 451 N ARG A 31 -6.310 -3.256 -13.655 1.00 0.00 N ATOM 452 CA ARG A 31 -6.729 -2.264 -12.669 1.00 0.00 C ATOM 453 C ARG A 31 -6.122 -2.697 -11.338 1.00 0.00 C ATOM 454 O ARG A 31 -6.316 -3.836 -10.927 1.00 0.00 O ATOM 455 CB ARG A 31 -8.258 -2.204 -12.566 1.00 0.00 C ATOM 456 CG ARG A 31 -8.838 -1.200 -13.568 1.00 0.00 C ATOM 457 CD ARG A 31 -10.369 -1.252 -13.613 1.00 0.00 C ATOM 458 NE ARG A 31 -10.965 -1.123 -12.274 1.00 0.00 N ATOM 459 CZ ARG A 31 -11.515 -2.113 -11.547 1.00 0.00 C ATOM 460 NH1 ARG A 31 -11.576 -3.373 -12.002 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.015 -1.833 -10.337 1.00 0.00 N ATOM 0 H ARG A 31 -7.072 -3.826 -14.022 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.392 -1.267 -12.954 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.677 -3.193 -12.752 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.547 -1.921 -11.554 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.517 -0.193 -13.299 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.439 -1.407 -14.561 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.740 -0.452 -14.254 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.687 -2.193 -14.062 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.961 -0.193 -11.856 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.199 -3.602 -12.922 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.999 -4.103 -11.428 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.976 -0.879 -9.977 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.435 -2.573 -9.775 1.00 0.00 H new ATOM 475 N TYR A 32 -5.394 -1.802 -10.665 1.00 0.00 N ATOM 476 CA TYR A 32 -4.668 -2.143 -9.451 1.00 0.00 C ATOM 477 C TYR A 32 -5.506 -1.961 -8.188 1.00 0.00 C ATOM 478 O TYR A 32 -6.250 -0.991 -8.051 1.00 0.00 O ATOM 479 CB TYR A 32 -3.377 -1.329 -9.395 1.00 0.00 C ATOM 480 CG TYR A 32 -2.452 -1.629 -10.558 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.825 -2.885 -10.642 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.235 -0.671 -11.566 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.032 -3.206 -11.755 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.409 -0.978 -12.660 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.826 -2.252 -12.767 1.00 0.00 C ATOM 486 OH TYR A 32 -0.065 -2.554 -13.858 1.00 0.00 O ATOM 0 H TYR A 32 -5.295 -0.827 -10.949 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.425 -3.205 -9.487 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.621 -0.267 -9.393 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.859 -1.539 -8.459 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.954 -3.605 -9.847 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.703 0.300 -11.498 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.581 -4.184 -11.834 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.222 -0.234 -13.420 1.00 0.00 H new ATOM 0 HH TYR A 32 0.048 -3.526 -13.919 1.00 0.00 H new ATOM 496 N LEU A 33 -5.354 -2.922 -7.270 1.00 0.00 N ATOM 497 CA LEU A 33 -5.943 -2.951 -5.941 1.00 0.00 C ATOM 498 C LEU A 33 -4.826 -3.412 -5.014 1.00 0.00 C ATOM 499 O LEU A 33 -4.395 -4.559 -5.103 1.00 0.00 O ATOM 500 CB LEU A 33 -7.146 -3.909 -5.941 1.00 0.00 C ATOM 501 CG LEU A 33 -7.894 -4.088 -4.605 1.00 0.00 C ATOM 502 CD1 LEU A 33 -7.143 -4.937 -3.571 1.00 0.00 C ATOM 503 CD2 LEU A 33 -8.306 -2.746 -3.989 1.00 0.00 C ATOM 0 H LEU A 33 -4.781 -3.746 -7.453 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.324 -1.983 -5.615 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.860 -3.557 -6.685 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.800 -4.889 -6.270 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.792 -4.645 -4.871 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.738 -5.013 -2.661 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.970 -5.934 -3.976 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.187 -4.468 -3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.830 -2.922 -3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.417 -2.144 -3.801 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.965 -2.216 -4.678 1.00 0.00 H new ATOM 515 N CYS A 34 -4.345 -2.519 -4.143 1.00 0.00 N ATOM 516 CA CYS A 34 -3.208 -2.787 -3.277 1.00 0.00 C ATOM 517 C CYS A 34 -3.630 -2.867 -1.817 1.00 0.00 C ATOM 518 O CYS A 34 -4.140 -1.891 -1.267 1.00 0.00 O ATOM 519 CB CYS A 34 -2.161 -1.687 -3.449 1.00 0.00 C ATOM 520 SG CYS A 34 -1.436 -1.567 -5.098 1.00 0.00 S ATOM 0 H CYS A 34 -4.741 -1.586 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.785 -3.750 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.619 -0.730 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.360 -1.854 -2.729 1.00 0.00 H new ATOM 525 N LYS A 35 -3.406 -4.027 -1.188 1.00 0.00 N ATOM 526 CA LYS A 35 -3.639 -4.210 0.233 1.00 0.00 C ATOM 527 C LYS A 35 -2.387 -3.662 0.918 1.00 0.00 C ATOM 528 O LYS A 35 -1.465 -4.406 1.257 1.00 0.00 O ATOM 529 CB LYS A 35 -3.898 -5.684 0.573 1.00 0.00 C ATOM 530 CG LYS A 35 -5.135 -6.228 -0.151 1.00 0.00 C ATOM 531 CD LYS A 35 -5.471 -7.628 0.376 1.00 0.00 C ATOM 532 CE LYS A 35 -6.635 -8.266 -0.390 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.258 -8.626 -1.767 1.00 0.00 N ATOM 0 H LYS A 35 -3.057 -4.862 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.532 -3.686 0.574 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.026 -6.278 0.299 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.031 -5.790 1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.981 -5.559 0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.951 -6.268 -1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.591 -8.266 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.724 -7.566 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.971 -9.158 0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.476 -7.573 -0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.748 -9.501 -2.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.529 -7.858 -2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.230 -8.774 -1.818 1.00 0.00 H new ATOM 547 N CYS A 36 -2.344 -2.336 1.078 1.00 0.00 N ATOM 548 CA CYS A 36 -1.180 -1.652 1.611 1.00 0.00 C ATOM 549 C CYS A 36 -1.035 -1.891 3.107 1.00 0.00 C ATOM 550 O CYS A 36 -1.996 -2.252 3.785 1.00 0.00 O ATOM 551 CB CYS A 36 -1.209 -0.167 1.252 1.00 0.00 C ATOM 552 SG CYS A 36 -1.076 0.109 -0.531 1.00 0.00 S ATOM 0 H CYS A 36 -3.117 -1.715 0.840 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.290 -2.073 1.144 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.136 0.275 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.390 0.343 1.759 1.00 0.00 H new ATOM 557 N GLN A 37 0.187 -1.697 3.612 1.00 0.00 N ATOM 558 CA GLN A 37 0.495 -1.932 5.011 1.00 0.00 C ATOM 559 C GLN A 37 -0.272 -0.917 5.863 1.00 0.00 C ATOM 560 O GLN A 37 -0.484 0.212 5.418 1.00 0.00 O ATOM 561 CB GLN A 37 2.013 -1.849 5.233 1.00 0.00 C ATOM 562 CG GLN A 37 2.777 -2.927 4.447 1.00 0.00 C ATOM 563 CD GLN A 37 2.328 -4.345 4.802 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.110 -4.657 5.970 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.181 -5.209 3.795 1.00 0.00 N ATOM 0 H GLN A 37 0.981 -1.374 3.059 1.00 0.00 H new ATOM 0 HA GLN A 37 0.182 -2.932 5.310 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.369 -0.863 4.933 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.229 -1.956 6.296 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.635 -2.762 3.379 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.844 -2.828 4.645 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.371 -4.913 2.838 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.878 -6.165 3.983 1.00 0.00 H new ATOM 574 N PRO A 38 -0.718 -1.302 7.070 1.00 0.00 N ATOM 575 CA PRO A 38 -1.543 -0.455 7.911 1.00 0.00 C ATOM 576 C PRO A 38 -0.746 0.768 8.353 1.00 0.00 C ATOM 577 O PRO A 38 0.177 0.652 9.156 1.00 0.00 O ATOM 578 CB PRO A 38 -1.980 -1.331 9.087 1.00 0.00 C ATOM 579 CG PRO A 38 -0.888 -2.398 9.168 1.00 0.00 C ATOM 580 CD PRO A 38 -0.489 -2.589 7.706 1.00 0.00 C ATOM 0 HA PRO A 38 -2.419 -0.069 7.390 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.048 -0.757 10.011 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.961 -1.774 8.914 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.046 -2.069 9.777 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.259 -3.323 9.610 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.555 -2.889 7.620 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.085 -3.371 7.235 1.00 0.00 H new ATOM 588 N GLY A 39 -1.118 1.931 7.812 1.00 0.00 N ATOM 589 CA GLY A 39 -0.534 3.217 8.128 1.00 0.00 C ATOM 590 C GLY A 39 0.223 3.820 6.943 1.00 0.00 C ATOM 591 O GLY A 39 1.284 4.414 7.137 1.00 0.00 O ATOM 0 H GLY A 39 -1.862 1.994 7.117 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.321 3.904 8.440 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.146 3.107 8.972 1.00 0.00 H new ATOM 595 N PHE A 40 -0.331 3.684 5.729 1.00 0.00 N ATOM 596 CA PHE A 40 0.189 4.291 4.509 1.00 0.00 C ATOM 597 C PHE A 40 -0.962 4.876 3.696 1.00 0.00 C ATOM 598 O PHE A 40 -2.100 4.423 3.801 1.00 0.00 O ATOM 599 CB PHE A 40 0.994 3.284 3.677 1.00 0.00 C ATOM 600 CG PHE A 40 2.374 3.040 4.246 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.568 2.074 5.249 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.462 3.809 3.794 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.826 1.937 5.859 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.705 3.711 4.443 1.00 0.00 C ATOM 605 CZ PHE A 40 4.887 2.774 5.476 1.00 0.00 C ATOM 0 H PHE A 40 -1.175 3.133 5.572 1.00 0.00 H new ATOM 0 HA PHE A 40 0.872 5.094 4.787 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.451 2.340 3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.085 3.651 2.655 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.750 1.437 5.551 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.342 4.473 2.951 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.977 1.188 6.622 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.520 4.355 4.148 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.842 2.698 5.974 1.00 0.00 H new ATOM 615 N THR A 41 -0.644 5.894 2.891 1.00 0.00 N ATOM 616 CA THR A 41 -1.581 6.601 2.035 1.00 0.00 C ATOM 617 C THR A 41 -0.845 7.152 0.811 1.00 0.00 C ATOM 618 O THR A 41 0.375 7.028 0.688 1.00 0.00 O ATOM 619 CB THR A 41 -2.319 7.689 2.835 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.424 8.165 2.095 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.413 8.869 3.201 1.00 0.00 C ATOM 0 H THR A 41 0.307 6.255 2.820 1.00 0.00 H new ATOM 0 HA THR A 41 -2.345 5.915 1.669 1.00 0.00 H new ATOM 0 HB THR A 41 -2.652 7.227 3.764 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.890 8.856 2.611 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.985 9.606 3.764 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.581 8.514 3.809 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.027 9.328 2.291 1.00 0.00 H new ATOM 629 N GLY A 42 -1.613 7.764 -0.092 1.00 0.00 N ATOM 630 CA GLY A 42 -1.146 8.258 -1.375 1.00 0.00 C ATOM 631 C GLY A 42 -1.448 7.217 -2.452 1.00 0.00 C ATOM 632 O GLY A 42 -1.713 6.056 -2.141 1.00 0.00 O ATOM 0 H GLY A 42 -2.608 7.932 0.061 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.636 9.201 -1.616 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.075 8.457 -1.334 1.00 0.00 H new ATOM 636 N ALA A 43 -1.412 7.643 -3.721 1.00 0.00 N ATOM 637 CA ALA A 43 -1.774 6.829 -4.877 1.00 0.00 C ATOM 638 C ALA A 43 -1.080 5.464 -4.878 1.00 0.00 C ATOM 639 O ALA A 43 -1.713 4.454 -5.181 1.00 0.00 O ATOM 640 CB ALA A 43 -1.446 7.598 -6.160 1.00 0.00 C ATOM 0 H ALA A 43 -1.122 8.588 -3.973 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.845 6.632 -4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.715 6.993 -7.026 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.010 8.531 -6.180 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.379 7.819 -6.189 1.00 0.00 H new ATOM 646 N ARG A 44 0.216 5.446 -4.541 1.00 0.00 N ATOM 647 CA ARG A 44 1.050 4.252 -4.540 1.00 0.00 C ATOM 648 C ARG A 44 1.492 3.873 -3.117 1.00 0.00 C ATOM 649 O ARG A 44 2.496 3.179 -2.961 1.00 0.00 O ATOM 650 CB ARG A 44 2.250 4.506 -5.465 1.00 0.00 C ATOM 651 CG ARG A 44 1.809 4.730 -6.921 1.00 0.00 C ATOM 652 CD ARG A 44 3.015 4.952 -7.839 1.00 0.00 C ATOM 653 NE ARG A 44 3.931 3.804 -7.826 1.00 0.00 N ATOM 654 CZ ARG A 44 5.084 3.744 -8.513 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.460 4.755 -9.309 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.868 2.665 -8.402 1.00 0.00 N ATOM 0 H ARG A 44 0.720 6.286 -4.255 1.00 0.00 H new ATOM 0 HA ARG A 44 0.479 3.401 -4.912 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.802 5.378 -5.114 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.932 3.657 -5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.239 3.868 -7.268 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.145 5.593 -6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.669 5.129 -8.857 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.551 5.848 -7.525 1.00 0.00 H new ATOM 0 HE ARG A 44 3.674 2.997 -7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.868 5.581 -9.398 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.338 4.698 -9.826 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.589 1.892 -7.798 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.744 2.616 -8.922 1.00 0.00 H new ATOM 670 N CYS A 45 0.755 4.311 -2.082 1.00 0.00 N ATOM 671 CA CYS A 45 1.046 4.014 -0.678 1.00 0.00 C ATOM 672 C CYS A 45 2.477 4.421 -0.315 1.00 0.00 C ATOM 673 O CYS A 45 3.214 3.658 0.305 1.00 0.00 O ATOM 674 CB CYS A 45 0.731 2.546 -0.377 1.00 0.00 C ATOM 675 SG CYS A 45 -1.004 2.140 -0.706 1.00 0.00 S ATOM 0 H CYS A 45 -0.074 4.892 -2.205 1.00 0.00 H new ATOM 0 HA CYS A 45 0.399 4.612 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.374 1.906 -0.982 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.961 2.333 0.667 1.00 0.00 H new ATOM 680 N THR A 46 2.854 5.637 -0.723 1.00 0.00 N ATOM 681 CA THR A 46 4.184 6.208 -0.593 1.00 0.00 C ATOM 682 C THR A 46 4.340 6.925 0.744 1.00 0.00 C ATOM 683 O THR A 46 5.373 6.788 1.398 1.00 0.00 O ATOM 684 CB THR A 46 4.408 7.204 -1.742 1.00 0.00 C ATOM 685 OG1 THR A 46 3.264 8.021 -1.905 1.00 0.00 O ATOM 686 CG2 THR A 46 4.689 6.473 -3.056 1.00 0.00 C ATOM 0 H THR A 46 2.201 6.277 -1.175 1.00 0.00 H new ATOM 0 HA THR A 46 4.921 5.406 -0.637 1.00 0.00 H new ATOM 0 HB THR A 46 5.271 7.819 -1.488 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.416 8.654 -2.638 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.844 7.202 -3.852 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.583 5.859 -2.947 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.841 5.836 -3.307 1.00 0.00 H new ATOM 694 N GLU A 47 3.315 7.684 1.144 1.00 0.00 N ATOM 695 CA GLU A 47 3.360 8.519 2.329 1.00 0.00 C ATOM 696 C GLU A 47 2.895 7.730 3.547 1.00 0.00 C ATOM 697 O GLU A 47 1.780 7.215 3.561 1.00 0.00 O ATOM 698 CB GLU A 47 2.476 9.760 2.125 1.00 0.00 C ATOM 699 CG GLU A 47 2.796 10.529 0.835 1.00 0.00 C ATOM 700 CD GLU A 47 4.274 10.895 0.732 1.00 0.00 C ATOM 701 OE1 GLU A 47 4.696 11.779 1.508 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.956 10.282 -0.119 1.00 0.00 O ATOM 0 H GLU A 47 2.427 7.730 0.644 1.00 0.00 H new ATOM 0 HA GLU A 47 4.387 8.842 2.499 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.430 9.453 2.107 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.598 10.428 2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.513 9.924 -0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.195 11.438 0.798 1.00 0.00 H new ATOM 709 N ASN A 48 3.750 7.644 4.571 1.00 0.00 N ATOM 710 CA ASN A 48 3.401 7.019 5.836 1.00 0.00 C ATOM 711 C ASN A 48 2.510 7.963 6.647 1.00 0.00 C ATOM 712 O ASN A 48 2.610 9.183 6.521 1.00 0.00 O ATOM 713 CB ASN A 48 4.671 6.651 6.614 1.00 0.00 C ATOM 714 CG ASN A 48 5.464 7.886 7.038 1.00 0.00 C ATOM 715 OD1 ASN A 48 6.220 8.440 6.243 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.293 8.320 8.288 1.00 0.00 N ATOM 0 H ASN A 48 4.702 8.008 4.539 1.00 0.00 H new ATOM 0 HA ASN A 48 2.847 6.099 5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.400 6.074 7.498 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.301 6.011 5.997 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.800 9.142 8.616 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.655 7.830 8.915 1.00 0.00 H new ATOM 723 N VAL A 49 1.646 7.384 7.482 1.00 0.00 N ATOM 724 CA VAL A 49 0.777 8.083 8.424 1.00 0.00 C ATOM 725 C VAL A 49 0.983 7.442 9.806 1.00 0.00 C ATOM 726 O VAL A 49 1.685 6.436 9.888 1.00 0.00 O ATOM 727 CB VAL A 49 -0.678 8.064 7.908 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.861 9.117 6.812 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.107 6.697 7.384 1.00 0.00 C ATOM 0 H VAL A 49 1.529 6.371 7.520 1.00 0.00 H new ATOM 0 HA VAL A 49 1.025 9.140 8.518 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.316 8.295 8.762 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.891 9.095 6.455 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.638 10.105 7.215 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.185 8.902 5.984 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.139 6.748 7.036 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.459 6.404 6.558 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.030 5.960 8.184 1.00 0.00 H new