USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 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 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 30 SER OG : rot 16:sc= 0.82 USER MOD Single : A 2 HIS : no HD1:sc= -0.328 X(o=-0.33,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc= 0.246 (180deg=0.11) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0084 USER MOD Single : A 16 ASN : amide:sc= 0.272 K(o=0.27,f=-0.39) USER MOD Single : A 27 SER OG : rot 97:sc= 0.788 USER MOD Single : A 28 ASN : amide:sc= 0.693 K(o=0.69,f=-3.1!) USER MOD Single : A 32 TYR OH : rot 21:sc= 1.1 USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0207) USER MOD Single : A 37 GLN : amide:sc= 0.558 K(o=0.56,f=-0.25) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0244 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0951 USER MOD Single : A 48 ASN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -10.585 -11.476 -11.021 1.00 0.00 N ATOM 15 CA HIS A 2 -10.045 -12.011 -9.779 1.00 0.00 C ATOM 16 C HIS A 2 -8.777 -11.240 -9.415 1.00 0.00 C ATOM 17 O HIS A 2 -8.054 -10.787 -10.300 1.00 0.00 O ATOM 18 CB HIS A 2 -9.769 -13.511 -9.939 1.00 0.00 C ATOM 19 CG HIS A 2 -9.433 -14.201 -8.641 1.00 0.00 C ATOM 20 ND1 HIS A 2 -10.313 -15.065 -8.007 1.00 0.00 N ATOM 21 CD2 HIS A 2 -8.320 -14.166 -7.836 1.00 0.00 C ATOM 22 CE1 HIS A 2 -9.709 -15.498 -6.887 1.00 0.00 C ATOM 23 NE2 HIS A 2 -8.488 -14.986 -6.725 1.00 0.00 N ATOM 0 HA HIS A 2 -10.765 -11.891 -8.969 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.644 -13.989 -10.380 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -8.945 -13.648 -10.639 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.435 -13.581 -8.038 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.164 -16.188 -6.192 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -7.831 -15.156 -5.964 1.00 0.00 H new ATOM 31 N LEU A 3 -8.511 -11.095 -8.113 1.00 0.00 N ATOM 32 CA LEU A 3 -7.409 -10.303 -7.590 1.00 0.00 C ATOM 33 C LEU A 3 -6.176 -11.191 -7.483 1.00 0.00 C ATOM 34 O LEU A 3 -5.954 -11.841 -6.463 1.00 0.00 O ATOM 35 CB LEU A 3 -7.783 -9.718 -6.220 1.00 0.00 C ATOM 36 CG LEU A 3 -8.715 -8.498 -6.278 1.00 0.00 C ATOM 37 CD1 LEU A 3 -7.989 -7.289 -6.875 1.00 0.00 C ATOM 38 CD2 LEU A 3 -10.025 -8.765 -7.027 1.00 0.00 C ATOM 0 H LEU A 3 -9.071 -11.537 -7.384 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.195 -9.471 -8.261 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.262 -10.496 -5.626 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.869 -9.436 -5.698 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.992 -8.279 -5.247 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.667 -6.436 -6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.125 -7.042 -6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.657 -7.526 -7.886 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.634 -7.861 -7.029 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.804 -9.056 -8.054 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.570 -9.569 -6.532 1.00 0.00 H new ATOM 50 N VAL A 4 -5.380 -11.203 -8.556 1.00 0.00 N ATOM 51 CA VAL A 4 -4.138 -11.957 -8.638 1.00 0.00 C ATOM 52 C VAL A 4 -2.999 -11.013 -8.275 1.00 0.00 C ATOM 53 O VAL A 4 -3.065 -9.829 -8.600 1.00 0.00 O ATOM 54 CB VAL A 4 -3.977 -12.570 -10.042 1.00 0.00 C ATOM 55 CG1 VAL A 4 -3.676 -11.523 -11.122 1.00 0.00 C ATOM 56 CG2 VAL A 4 -2.869 -13.631 -10.051 1.00 0.00 C ATOM 0 H VAL A 4 -5.590 -10.677 -9.405 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.137 -12.794 -7.940 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.937 -13.029 -10.280 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.573 -12.016 -12.089 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.492 -10.802 -11.167 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.748 -11.006 -10.879 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.774 -14.049 -11.053 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.924 -13.173 -9.758 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.120 -14.425 -9.348 1.00 0.00 H new ATOM 66 N LYS A 5 -1.966 -11.528 -7.598 1.00 0.00 N ATOM 67 CA LYS A 5 -0.832 -10.722 -7.179 1.00 0.00 C ATOM 68 C LYS A 5 -0.141 -10.129 -8.409 1.00 0.00 C ATOM 69 O LYS A 5 0.050 -10.822 -9.409 1.00 0.00 O ATOM 70 CB LYS A 5 0.141 -11.564 -6.346 1.00 0.00 C ATOM 71 CG LYS A 5 1.117 -10.658 -5.581 1.00 0.00 C ATOM 72 CD LYS A 5 2.201 -11.450 -4.838 1.00 0.00 C ATOM 73 CE LYS A 5 3.218 -12.124 -5.769 1.00 0.00 C ATOM 74 NZ LYS A 5 3.937 -11.153 -6.613 1.00 0.00 N ATOM 0 H LYS A 5 -1.900 -12.510 -7.330 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.182 -9.902 -6.551 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.415 -12.185 -5.643 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.696 -12.239 -6.997 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.591 -9.969 -6.280 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.560 -10.053 -4.866 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.730 -10.779 -4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.724 -12.212 -4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.937 -12.685 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.703 -12.843 -6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.724 -11.630 -7.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.285 -10.757 -7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.310 -10.386 -6.018 1.00 0.00 H new ATOM 88 N CYS A 6 0.225 -8.847 -8.330 1.00 0.00 N ATOM 89 CA CYS A 6 0.932 -8.146 -9.390 1.00 0.00 C ATOM 90 C CYS A 6 2.260 -8.845 -9.684 1.00 0.00 C ATOM 91 O CYS A 6 2.967 -9.241 -8.757 1.00 0.00 O ATOM 92 CB CYS A 6 1.183 -6.699 -8.955 1.00 0.00 C ATOM 93 SG CYS A 6 -0.311 -5.743 -8.599 1.00 0.00 S ATOM 0 H CYS A 6 0.033 -8.265 -7.515 1.00 0.00 H new ATOM 0 HA CYS A 6 0.328 -8.152 -10.297 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.813 -6.706 -8.066 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.744 -6.191 -9.739 1.00 0.00 H new ATOM 98 N ALA A 7 2.600 -8.992 -10.971 1.00 0.00 N ATOM 99 CA ALA A 7 3.884 -9.539 -11.398 1.00 0.00 C ATOM 100 C ALA A 7 5.009 -8.602 -10.950 1.00 0.00 C ATOM 101 O ALA A 7 4.740 -7.462 -10.591 1.00 0.00 O ATOM 102 CB ALA A 7 3.884 -9.704 -12.920 1.00 0.00 C ATOM 0 H ALA A 7 1.987 -8.733 -11.744 1.00 0.00 H new ATOM 0 HA ALA A 7 4.045 -10.516 -10.943 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.842 -10.112 -13.242 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.083 -10.383 -13.212 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.727 -8.734 -13.391 1.00 0.00 H new ATOM 108 N GLU A 8 6.265 -9.060 -10.961 1.00 0.00 N ATOM 109 CA GLU A 8 7.397 -8.279 -10.468 1.00 0.00 C ATOM 110 C GLU A 8 7.559 -6.919 -11.159 1.00 0.00 C ATOM 111 O GLU A 8 7.976 -5.953 -10.524 1.00 0.00 O ATOM 112 CB GLU A 8 8.685 -9.103 -10.514 1.00 0.00 C ATOM 113 CG GLU A 8 9.104 -9.515 -11.931 1.00 0.00 C ATOM 114 CD GLU A 8 10.361 -10.378 -11.896 1.00 0.00 C ATOM 115 OE1 GLU A 8 11.461 -9.784 -11.923 1.00 0.00 O ATOM 116 OE2 GLU A 8 10.200 -11.617 -11.840 1.00 0.00 O ATOM 0 H GLU A 8 6.522 -9.982 -11.312 1.00 0.00 H new ATOM 0 HA GLU A 8 7.177 -8.041 -9.427 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.491 -8.527 -10.060 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.554 -10.000 -9.908 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.293 -10.065 -12.409 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.285 -8.625 -12.534 1.00 0.00 H new ATOM 123 N LYS A 9 7.219 -6.836 -12.449 1.00 0.00 N ATOM 124 CA LYS A 9 7.217 -5.585 -13.200 1.00 0.00 C ATOM 125 C LYS A 9 6.224 -4.563 -12.620 1.00 0.00 C ATOM 126 O LYS A 9 6.405 -3.361 -12.807 1.00 0.00 O ATOM 127 CB LYS A 9 6.943 -5.865 -14.687 1.00 0.00 C ATOM 128 CG LYS A 9 5.732 -6.778 -14.930 1.00 0.00 C ATOM 129 CD LYS A 9 5.323 -6.747 -16.406 1.00 0.00 C ATOM 130 CE LYS A 9 4.124 -7.670 -16.646 1.00 0.00 C ATOM 131 NZ LYS A 9 3.711 -7.655 -18.059 1.00 0.00 N ATOM 0 H LYS A 9 6.936 -7.644 -13.003 1.00 0.00 H new ATOM 0 HA LYS A 9 8.205 -5.134 -13.109 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.782 -4.918 -15.202 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.827 -6.323 -15.130 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.974 -7.799 -14.635 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.896 -6.456 -14.308 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.070 -5.728 -16.699 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.161 -7.059 -17.029 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.381 -8.687 -16.351 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.290 -7.357 -16.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.897 -8.289 -18.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.443 -6.688 -18.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.500 -7.977 -18.655 1.00 0.00 H new ATOM 145 N GLU A 10 5.182 -5.040 -11.926 1.00 0.00 N ATOM 146 CA GLU A 10 4.083 -4.258 -11.377 1.00 0.00 C ATOM 147 C GLU A 10 4.046 -4.268 -9.844 1.00 0.00 C ATOM 148 O GLU A 10 3.334 -3.443 -9.279 1.00 0.00 O ATOM 149 CB GLU A 10 2.766 -4.841 -11.892 1.00 0.00 C ATOM 150 CG GLU A 10 2.530 -4.572 -13.381 1.00 0.00 C ATOM 151 CD GLU A 10 1.372 -5.419 -13.905 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.560 -6.654 -13.975 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.322 -4.823 -14.225 1.00 0.00 O ATOM 0 H GLU A 10 5.085 -6.035 -11.726 1.00 0.00 H new ATOM 0 HA GLU A 10 4.229 -3.226 -11.696 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.760 -5.917 -11.718 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.940 -4.420 -11.318 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.313 -3.515 -13.535 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.436 -4.797 -13.944 1.00 0.00 H new ATOM 160 N LYS A 11 4.762 -5.166 -9.149 1.00 0.00 N ATOM 161 CA LYS A 11 4.682 -5.240 -7.689 1.00 0.00 C ATOM 162 C LYS A 11 5.148 -3.937 -7.032 1.00 0.00 C ATOM 163 O LYS A 11 4.750 -3.627 -5.911 1.00 0.00 O ATOM 164 CB LYS A 11 5.436 -6.467 -7.150 1.00 0.00 C ATOM 165 CG LYS A 11 6.960 -6.296 -7.143 1.00 0.00 C ATOM 166 CD LYS A 11 7.641 -7.558 -6.605 1.00 0.00 C ATOM 167 CE LYS A 11 9.160 -7.433 -6.744 1.00 0.00 C ATOM 168 NZ LYS A 11 9.844 -8.644 -6.263 1.00 0.00 N ATOM 0 H LYS A 11 5.396 -5.843 -9.573 1.00 0.00 H new ATOM 0 HA LYS A 11 3.633 -5.367 -7.420 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.097 -6.674 -6.135 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.179 -7.336 -7.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.313 -6.088 -8.153 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.232 -5.439 -6.528 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.374 -7.707 -5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.288 -8.433 -7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.418 -7.258 -7.788 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.509 -6.568 -6.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.872 -8.528 -6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.616 -8.796 -5.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.528 -9.465 -6.818 1.00 0.00 H new ATOM 182 N THR A 12 5.984 -3.175 -7.747 1.00 0.00 N ATOM 183 CA THR A 12 6.519 -1.897 -7.312 1.00 0.00 C ATOM 184 C THR A 12 5.470 -0.785 -7.368 1.00 0.00 C ATOM 185 O THR A 12 5.667 0.255 -6.741 1.00 0.00 O ATOM 186 CB THR A 12 7.709 -1.526 -8.198 1.00 0.00 C ATOM 187 OG1 THR A 12 7.327 -1.580 -9.558 1.00 0.00 O ATOM 188 CG2 THR A 12 8.898 -2.464 -7.966 1.00 0.00 C ATOM 0 H THR A 12 6.312 -3.448 -8.673 1.00 0.00 H new ATOM 0 HA THR A 12 6.832 -1.999 -6.273 1.00 0.00 H new ATOM 0 HB THR A 12 8.018 -0.514 -7.936 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.091 -1.340 -10.122 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.725 -2.170 -8.613 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.212 -2.402 -6.924 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.604 -3.488 -8.196 1.00 0.00 H new ATOM 196 N PHE A 13 4.368 -0.995 -8.103 1.00 0.00 N ATOM 197 CA PHE A 13 3.262 -0.054 -8.236 1.00 0.00 C ATOM 198 C PHE A 13 2.777 0.453 -6.875 1.00 0.00 C ATOM 199 O PHE A 13 2.304 1.581 -6.782 1.00 0.00 O ATOM 200 CB PHE A 13 2.115 -0.726 -9.002 1.00 0.00 C ATOM 201 CG PHE A 13 0.913 0.169 -9.213 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.976 1.210 -10.155 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.258 -0.023 -8.457 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.086 2.126 -10.259 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.311 0.902 -8.547 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.219 1.985 -9.438 1.00 0.00 C ATOM 0 H PHE A 13 4.224 -1.853 -8.635 1.00 0.00 H new ATOM 0 HA PHE A 13 3.615 0.815 -8.791 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.484 -1.057 -9.973 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.801 -1.618 -8.459 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.838 1.306 -10.798 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.347 -0.881 -7.808 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.031 2.938 -10.969 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.191 0.781 -7.932 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.019 2.709 -9.492 1.00 0.00 H new ATOM 216 N CYS A 14 2.910 -0.369 -5.827 1.00 0.00 N ATOM 217 CA CYS A 14 2.596 0.001 -4.456 1.00 0.00 C ATOM 218 C CYS A 14 3.775 -0.404 -3.584 1.00 0.00 C ATOM 219 O CYS A 14 4.127 -1.579 -3.510 1.00 0.00 O ATOM 220 CB CYS A 14 1.277 -0.638 -4.023 1.00 0.00 C ATOM 221 SG CYS A 14 -0.157 0.085 -4.862 1.00 0.00 S ATOM 0 H CYS A 14 3.246 -1.328 -5.918 1.00 0.00 H new ATOM 0 HA CYS A 14 2.450 1.077 -4.357 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.312 -1.708 -4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.159 -0.523 -2.946 1.00 0.00 H new ATOM 226 N VAL A 15 4.384 0.596 -2.941 1.00 0.00 N ATOM 227 CA VAL A 15 5.597 0.453 -2.154 1.00 0.00 C ATOM 228 C VAL A 15 5.279 0.263 -0.665 1.00 0.00 C ATOM 229 O VAL A 15 4.124 0.052 -0.295 1.00 0.00 O ATOM 230 CB VAL A 15 6.511 1.660 -2.439 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.840 1.772 -3.933 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.900 2.985 -1.976 1.00 0.00 C ATOM 0 H VAL A 15 4.031 1.553 -2.959 1.00 0.00 H new ATOM 0 HA VAL A 15 6.132 -0.451 -2.445 1.00 0.00 H new ATOM 0 HB VAL A 15 7.422 1.478 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.486 2.634 -4.100 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.350 0.867 -4.262 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.918 1.895 -4.500 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.587 3.801 -2.202 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.956 3.151 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.722 2.948 -0.901 1.00 0.00 H new ATOM 242 N ASN A 16 6.318 0.324 0.180 1.00 0.00 N ATOM 243 CA ASN A 16 6.245 0.154 1.628 1.00 0.00 C ATOM 244 C ASN A 16 5.515 -1.138 2.003 1.00 0.00 C ATOM 245 O ASN A 16 4.635 -1.141 2.863 1.00 0.00 O ATOM 246 CB ASN A 16 5.634 1.398 2.290 1.00 0.00 C ATOM 247 CG ASN A 16 6.485 2.648 2.061 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.679 2.651 2.351 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.877 3.719 1.549 1.00 0.00 N ATOM 0 H ASN A 16 7.268 0.501 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 16 7.258 0.053 2.016 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.632 1.564 1.893 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.528 1.223 3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.405 4.576 1.387 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.884 3.681 1.320 1.00 0.00 H new ATOM 256 N GLY A 17 5.889 -2.239 1.341 1.00 0.00 N ATOM 257 CA GLY A 17 5.302 -3.553 1.551 1.00 0.00 C ATOM 258 C GLY A 17 3.852 -3.647 1.071 1.00 0.00 C ATOM 259 O GLY A 17 3.140 -4.557 1.493 1.00 0.00 O ATOM 0 H GLY A 17 6.623 -2.234 0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.900 -4.299 1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.344 -3.797 2.612 1.00 0.00 H new ATOM 263 N GLY A 18 3.401 -2.725 0.208 1.00 0.00 N ATOM 264 CA GLY A 18 2.029 -2.707 -0.265 1.00 0.00 C ATOM 265 C GLY A 18 1.724 -3.948 -1.099 1.00 0.00 C ATOM 266 O GLY A 18 2.372 -4.178 -2.120 1.00 0.00 O ATOM 0 H GLY A 18 3.982 -1.979 -0.174 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.348 -2.659 0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.858 -1.811 -0.862 1.00 0.00 H new ATOM 270 N GLU A 19 0.745 -4.751 -0.660 1.00 0.00 N ATOM 271 CA GLU A 19 0.419 -6.021 -1.292 1.00 0.00 C ATOM 272 C GLU A 19 -0.433 -5.754 -2.533 1.00 0.00 C ATOM 273 O GLU A 19 -1.655 -5.666 -2.452 1.00 0.00 O ATOM 274 CB GLU A 19 -0.284 -6.946 -0.291 1.00 0.00 C ATOM 275 CG GLU A 19 0.605 -7.240 0.925 1.00 0.00 C ATOM 276 CD GLU A 19 -0.126 -8.071 1.976 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.699 -9.112 1.587 1.00 0.00 O ATOM 278 OE2 GLU A 19 -0.097 -7.651 3.154 1.00 0.00 O ATOM 0 H GLU A 19 0.160 -4.531 0.146 1.00 0.00 H new ATOM 0 HA GLU A 19 1.329 -6.531 -1.608 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.214 -6.485 0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.550 -7.882 -0.783 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.500 -7.771 0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.935 -6.301 1.369 1.00 0.00 H new ATOM 285 N CYS A 20 0.242 -5.607 -3.676 1.00 0.00 N ATOM 286 CA CYS A 20 -0.347 -5.245 -4.955 1.00 0.00 C ATOM 287 C CYS A 20 -1.049 -6.436 -5.602 1.00 0.00 C ATOM 288 O CYS A 20 -0.446 -7.498 -5.756 1.00 0.00 O ATOM 289 CB CYS A 20 0.779 -4.732 -5.867 1.00 0.00 C ATOM 290 SG CYS A 20 0.364 -4.122 -7.532 1.00 0.00 S ATOM 0 H CYS A 20 1.251 -5.743 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.100 -4.472 -4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.287 -3.925 -5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.501 -5.540 -5.984 1.00 0.00 H new ATOM 295 N PHE A 21 -2.317 -6.243 -5.986 1.00 0.00 N ATOM 296 CA PHE A 21 -3.110 -7.203 -6.742 1.00 0.00 C ATOM 297 C PHE A 21 -3.718 -6.452 -7.923 1.00 0.00 C ATOM 298 O PHE A 21 -3.675 -5.222 -7.966 1.00 0.00 O ATOM 299 CB PHE A 21 -4.222 -7.853 -5.915 1.00 0.00 C ATOM 300 CG PHE A 21 -3.770 -8.505 -4.630 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.381 -9.855 -4.615 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.742 -7.753 -3.446 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.875 -10.427 -3.435 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.227 -8.319 -2.268 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.787 -9.653 -2.263 1.00 0.00 C ATOM 0 H PHE A 21 -2.829 -5.387 -5.770 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.459 -8.017 -7.062 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.966 -7.094 -5.676 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.718 -8.604 -6.530 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.471 -10.453 -5.510 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.116 -6.740 -3.440 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.554 -11.458 -3.428 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.169 -7.728 -1.366 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.381 -10.085 -1.360 1.00 0.00 H new ATOM 315 N MET A 22 -4.288 -7.193 -8.877 1.00 0.00 N ATOM 316 CA MET A 22 -4.885 -6.617 -10.070 1.00 0.00 C ATOM 317 C MET A 22 -6.039 -7.487 -10.560 1.00 0.00 C ATOM 318 O MET A 22 -5.996 -8.710 -10.427 1.00 0.00 O ATOM 319 CB MET A 22 -3.818 -6.381 -11.149 1.00 0.00 C ATOM 320 CG MET A 22 -2.994 -7.633 -11.480 1.00 0.00 C ATOM 321 SD MET A 22 -1.663 -7.362 -12.678 1.00 0.00 S ATOM 322 CE MET A 22 -2.623 -7.303 -14.211 1.00 0.00 C ATOM 0 H MET A 22 -4.345 -8.211 -8.837 1.00 0.00 H new ATOM 0 HA MET A 22 -5.305 -5.641 -9.827 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.304 -6.025 -12.057 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.145 -5.590 -10.817 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.562 -8.022 -10.558 1.00 0.00 H new ATOM 0 HG3 MET A 22 -3.663 -8.401 -11.867 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.952 -7.141 -15.055 1.00 0.00 H new ATOM 0 HE2 MET A 22 -3.153 -8.246 -14.345 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.343 -6.486 -14.158 1.00 0.00 H new ATOM 332 N VAL A 23 -7.071 -6.836 -11.112 1.00 0.00 N ATOM 333 CA VAL A 23 -8.300 -7.477 -11.559 1.00 0.00 C ATOM 334 C VAL A 23 -8.042 -8.178 -12.894 1.00 0.00 C ATOM 335 O VAL A 23 -8.160 -7.571 -13.958 1.00 0.00 O ATOM 336 CB VAL A 23 -9.439 -6.443 -11.653 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.755 -7.115 -12.072 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.664 -5.746 -10.303 1.00 0.00 C ATOM 0 H VAL A 23 -7.068 -5.827 -11.261 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.615 -8.230 -10.836 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.142 -5.708 -12.402 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.544 -6.365 -12.131 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.629 -7.587 -13.047 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.028 -7.871 -11.336 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.473 -5.022 -10.398 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.928 -6.488 -9.550 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.751 -5.233 -10.002 1.00 0.00 H new ATOM 348 N LYS A 24 -7.685 -9.464 -12.826 1.00 0.00 N ATOM 349 CA LYS A 24 -7.395 -10.293 -13.976 1.00 0.00 C ATOM 350 C LYS A 24 -8.681 -10.584 -14.749 1.00 0.00 C ATOM 351 O LYS A 24 -9.426 -11.498 -14.397 1.00 0.00 O ATOM 352 CB LYS A 24 -6.707 -11.579 -13.494 1.00 0.00 C ATOM 353 CG LYS A 24 -6.293 -12.527 -14.628 1.00 0.00 C ATOM 354 CD LYS A 24 -5.420 -11.865 -15.701 1.00 0.00 C ATOM 355 CE LYS A 24 -4.108 -11.310 -15.135 1.00 0.00 C ATOM 356 NZ LYS A 24 -3.257 -10.761 -16.203 1.00 0.00 N ATOM 0 H LYS A 24 -7.590 -9.961 -11.940 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.721 -9.777 -14.660 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.822 -11.311 -12.917 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.380 -12.108 -12.819 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.751 -13.372 -14.203 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.190 -12.928 -15.099 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.196 -12.593 -16.481 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.979 -11.056 -16.171 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.325 -10.532 -14.403 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.572 -12.101 -14.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.376 -10.393 -15.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.032 -11.511 -16.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.761 -9.991 -16.687 1.00 0.00 H new ATOM 370 N ASP A 25 -8.928 -9.802 -15.805 1.00 0.00 N ATOM 371 CA ASP A 25 -10.040 -9.994 -16.721 1.00 0.00 C ATOM 372 C ASP A 25 -9.662 -9.403 -18.075 1.00 0.00 C ATOM 373 O ASP A 25 -8.977 -8.382 -18.133 1.00 0.00 O ATOM 374 CB ASP A 25 -11.305 -9.322 -16.176 1.00 0.00 C ATOM 375 CG ASP A 25 -12.542 -9.765 -16.952 1.00 0.00 C ATOM 376 OD1 ASP A 25 -12.839 -9.112 -17.975 1.00 0.00 O ATOM 377 OD2 ASP A 25 -13.162 -10.757 -16.512 1.00 0.00 O ATOM 0 H ASP A 25 -8.343 -9.002 -16.046 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.248 -11.058 -16.830 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.426 -9.569 -15.121 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.201 -8.239 -16.240 1.00 0.00 H new ATOM 382 N LEU A 26 -10.119 -10.040 -19.159 1.00 0.00 N ATOM 383 CA LEU A 26 -9.878 -9.591 -20.522 1.00 0.00 C ATOM 384 C LEU A 26 -10.880 -8.482 -20.858 1.00 0.00 C ATOM 385 O LEU A 26 -11.735 -8.648 -21.726 1.00 0.00 O ATOM 386 CB LEU A 26 -9.981 -10.777 -21.499 1.00 0.00 C ATOM 387 CG LEU A 26 -8.900 -11.870 -21.369 1.00 0.00 C ATOM 388 CD1 LEU A 26 -7.480 -11.309 -21.506 1.00 0.00 C ATOM 389 CD2 LEU A 26 -9.012 -12.709 -20.089 1.00 0.00 C ATOM 0 H LEU A 26 -10.674 -10.894 -19.106 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.870 -9.188 -20.616 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -10.957 -11.244 -21.367 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -9.950 -10.385 -22.516 1.00 0.00 H new ATOM 0 HG LEU A 26 -9.094 -12.540 -22.207 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.758 -12.119 -21.407 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.367 -10.840 -22.483 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.304 -10.569 -20.725 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.217 -13.455 -20.072 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.919 -12.059 -19.219 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.980 -13.210 -20.066 1.00 0.00 H new ATOM 401 N SER A 27 -10.761 -7.348 -20.156 1.00 0.00 N ATOM 402 CA SER A 27 -11.571 -6.155 -20.356 1.00 0.00 C ATOM 403 C SER A 27 -10.746 -4.926 -19.982 1.00 0.00 C ATOM 404 O SER A 27 -10.512 -4.053 -20.816 1.00 0.00 O ATOM 405 CB SER A 27 -12.863 -6.220 -19.530 1.00 0.00 C ATOM 406 OG SER A 27 -13.693 -7.274 -19.967 1.00 0.00 O ATOM 0 H SER A 27 -10.074 -7.239 -19.410 1.00 0.00 H new ATOM 0 HA SER A 27 -11.861 -6.090 -21.405 1.00 0.00 H new ATOM 0 HB2 SER A 27 -12.618 -6.358 -18.477 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.398 -5.274 -19.611 1.00 0.00 H new ATOM 0 HG SER A 27 -13.557 -8.057 -19.394 1.00 0.00 H new ATOM 412 N ASN A 28 -10.308 -4.871 -18.721 1.00 0.00 N ATOM 413 CA ASN A 28 -9.494 -3.792 -18.185 1.00 0.00 C ATOM 414 C ASN A 28 -8.014 -4.065 -18.484 1.00 0.00 C ATOM 415 O ASN A 28 -7.633 -5.228 -18.621 1.00 0.00 O ATOM 416 CB ASN A 28 -9.740 -3.676 -16.674 1.00 0.00 C ATOM 417 CG ASN A 28 -9.101 -4.819 -15.887 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.011 -4.663 -15.341 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.775 -5.968 -15.831 1.00 0.00 N ATOM 0 H ASN A 28 -10.518 -5.595 -18.034 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.767 -2.848 -18.655 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.342 -2.726 -16.316 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.813 -3.664 -16.484 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.388 -6.762 -15.320 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.677 -6.053 -16.299 1.00 0.00 H new ATOM 426 N PRO A 29 -7.169 -3.025 -18.579 1.00 0.00 N ATOM 427 CA PRO A 29 -5.741 -3.192 -18.785 1.00 0.00 C ATOM 428 C PRO A 29 -5.092 -3.839 -17.556 1.00 0.00 C ATOM 429 O PRO A 29 -4.608 -4.965 -17.649 1.00 0.00 O ATOM 430 CB PRO A 29 -5.197 -1.794 -19.099 1.00 0.00 C ATOM 431 CG PRO A 29 -6.221 -0.837 -18.487 1.00 0.00 C ATOM 432 CD PRO A 29 -7.534 -1.618 -18.557 1.00 0.00 C ATOM 0 HA PRO A 29 -5.512 -3.867 -19.609 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.208 -1.647 -18.666 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.101 -1.638 -20.173 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.963 -0.578 -17.460 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.280 0.097 -19.046 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.167 -1.393 -17.698 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.100 -1.349 -19.449 1.00 0.00 H new ATOM 440 N SER A 30 -5.082 -3.137 -16.415 1.00 0.00 N ATOM 441 CA SER A 30 -4.528 -3.602 -15.149 1.00 0.00 C ATOM 442 C SER A 30 -5.074 -2.720 -14.023 1.00 0.00 C ATOM 443 O SER A 30 -4.337 -1.919 -13.451 1.00 0.00 O ATOM 444 CB SER A 30 -2.988 -3.558 -15.170 1.00 0.00 C ATOM 445 OG SER A 30 -2.436 -4.552 -16.006 1.00 0.00 O ATOM 0 H SER A 30 -5.475 -2.198 -16.352 1.00 0.00 H new ATOM 0 HA SER A 30 -4.823 -4.638 -14.985 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.659 -2.576 -15.510 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.609 -3.687 -14.156 1.00 0.00 H new ATOM 0 HG SER A 30 -3.132 -4.904 -16.599 1.00 0.00 H new ATOM 451 N ARG A 31 -6.365 -2.863 -13.700 1.00 0.00 N ATOM 452 CA ARG A 31 -6.972 -2.161 -12.575 1.00 0.00 C ATOM 453 C ARG A 31 -6.379 -2.727 -11.289 1.00 0.00 C ATOM 454 O ARG A 31 -6.598 -3.895 -10.974 1.00 0.00 O ATOM 455 CB ARG A 31 -8.494 -2.329 -12.588 1.00 0.00 C ATOM 456 CG ARG A 31 -9.133 -1.392 -13.618 1.00 0.00 C ATOM 457 CD ARG A 31 -10.627 -1.695 -13.773 1.00 0.00 C ATOM 458 NE ARG A 31 -11.357 -1.549 -12.507 1.00 0.00 N ATOM 459 CZ ARG A 31 -11.728 -0.384 -11.949 1.00 0.00 C ATOM 460 NH1 ARG A 31 -11.451 0.786 -12.540 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.386 -0.394 -10.782 1.00 0.00 N ATOM 0 H ARG A 31 -7.010 -3.466 -14.211 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.762 -1.094 -12.645 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.749 -3.363 -12.822 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.897 -2.118 -11.597 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.997 -0.356 -13.308 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.632 -1.505 -14.580 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.057 -1.025 -14.517 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.753 -2.711 -14.148 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.603 -2.404 -12.009 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.950 0.803 -13.429 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.741 1.660 -12.101 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.601 -1.280 -10.325 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.672 0.485 -10.350 1.00 0.00 H new ATOM 475 N TYR A 32 -5.630 -1.893 -10.559 1.00 0.00 N ATOM 476 CA TYR A 32 -4.900 -2.293 -9.369 1.00 0.00 C ATOM 477 C TYR A 32 -5.741 -2.152 -8.105 1.00 0.00 C ATOM 478 O TYR A 32 -6.635 -1.311 -8.023 1.00 0.00 O ATOM 479 CB TYR A 32 -3.639 -1.437 -9.236 1.00 0.00 C ATOM 480 CG TYR A 32 -2.666 -1.602 -10.383 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.961 -2.809 -10.526 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.467 -0.560 -11.306 1.00 0.00 C ATOM 483 CE1 TYR A 32 -1.091 -2.993 -11.612 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.566 -0.727 -12.370 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.899 -1.952 -12.539 1.00 0.00 C ATOM 486 OH TYR A 32 -0.074 -2.123 -13.610 1.00 0.00 O ATOM 0 H TYR A 32 -5.518 -0.906 -10.790 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.639 -3.346 -9.479 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.929 -0.389 -9.165 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.134 -1.692 -8.304 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.089 -3.597 -9.799 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.007 0.369 -11.197 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.570 -3.931 -11.736 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.386 0.086 -13.058 1.00 0.00 H new ATOM 0 HH TYR A 32 0.037 -3.080 -13.788 1.00 0.00 H new ATOM 496 N LEU A 33 -5.417 -2.991 -7.117 1.00 0.00 N ATOM 497 CA LEU A 33 -5.991 -2.977 -5.782 1.00 0.00 C ATOM 498 C LEU A 33 -4.865 -3.400 -4.844 1.00 0.00 C ATOM 499 O LEU A 33 -4.454 -4.559 -4.857 1.00 0.00 O ATOM 500 CB LEU A 33 -7.209 -3.910 -5.711 1.00 0.00 C ATOM 501 CG LEU A 33 -8.086 -3.706 -4.460 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.369 -4.535 -4.601 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.392 -4.110 -3.152 1.00 0.00 C ATOM 0 H LEU A 33 -4.719 -3.725 -7.237 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.365 -1.993 -5.499 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.822 -3.758 -6.600 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.863 -4.943 -5.735 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.297 -2.638 -4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.992 -4.394 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.916 -4.212 -5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.112 -5.590 -4.698 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.068 -3.940 -2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.124 -5.166 -3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.491 -3.512 -3.019 1.00 0.00 H new ATOM 515 N CYS A 34 -4.354 -2.451 -4.053 1.00 0.00 N ATOM 516 CA CYS A 34 -3.217 -2.661 -3.175 1.00 0.00 C ATOM 517 C CYS A 34 -3.671 -2.726 -1.723 1.00 0.00 C ATOM 518 O CYS A 34 -4.149 -1.731 -1.180 1.00 0.00 O ATOM 519 CB CYS A 34 -2.201 -1.536 -3.368 1.00 0.00 C ATOM 520 SG CYS A 34 -1.467 -1.474 -5.016 1.00 0.00 S ATOM 0 H CYS A 34 -4.730 -1.504 -4.010 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.745 -3.611 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.689 -0.583 -3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.405 -1.651 -2.632 1.00 0.00 H new ATOM 525 N LYS A 35 -3.514 -3.897 -1.095 1.00 0.00 N ATOM 526 CA LYS A 35 -3.791 -4.078 0.320 1.00 0.00 C ATOM 527 C LYS A 35 -2.546 -3.575 1.050 1.00 0.00 C ATOM 528 O LYS A 35 -1.643 -4.345 1.380 1.00 0.00 O ATOM 529 CB LYS A 35 -4.129 -5.543 0.628 1.00 0.00 C ATOM 530 CG LYS A 35 -5.310 -6.023 -0.225 1.00 0.00 C ATOM 531 CD LYS A 35 -5.769 -7.418 0.212 1.00 0.00 C ATOM 532 CE LYS A 35 -6.755 -8.022 -0.794 1.00 0.00 C ATOM 533 NZ LYS A 35 -7.979 -7.212 -0.926 1.00 0.00 N ATOM 0 H LYS A 35 -3.190 -4.744 -1.562 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.667 -3.519 0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.258 -6.170 0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.372 -5.650 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.138 -5.319 -0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.020 -6.044 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.903 -8.073 0.313 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.239 -7.357 1.193 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.272 -8.109 -1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.021 -9.031 -0.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.646 -7.692 -1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.419 -7.093 0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.737 -6.279 -1.316 1.00 0.00 H new ATOM 547 N CYS A 36 -2.492 -2.257 1.265 1.00 0.00 N ATOM 548 CA CYS A 36 -1.332 -1.599 1.839 1.00 0.00 C ATOM 549 C CYS A 36 -1.179 -1.878 3.325 1.00 0.00 C ATOM 550 O CYS A 36 -2.136 -2.238 4.010 1.00 0.00 O ATOM 551 CB CYS A 36 -1.338 -0.100 1.528 1.00 0.00 C ATOM 552 SG CYS A 36 -1.311 0.213 -0.255 1.00 0.00 S ATOM 0 H CYS A 36 -3.258 -1.621 1.042 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.451 -2.029 1.363 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.225 0.359 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.473 0.372 1.994 1.00 0.00 H new ATOM 557 N GLN A 37 0.053 -1.702 3.810 1.00 0.00 N ATOM 558 CA GLN A 37 0.387 -1.856 5.212 1.00 0.00 C ATOM 559 C GLN A 37 -0.292 -0.732 5.998 1.00 0.00 C ATOM 560 O GLN A 37 -0.553 0.333 5.437 1.00 0.00 O ATOM 561 CB GLN A 37 1.917 -1.828 5.369 1.00 0.00 C ATOM 562 CG GLN A 37 2.605 -2.967 4.601 1.00 0.00 C ATOM 563 CD GLN A 37 2.090 -4.349 5.002 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.884 -4.621 6.183 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.874 -5.228 4.021 1.00 0.00 N ATOM 0 H GLN A 37 0.849 -1.446 3.226 1.00 0.00 H new ATOM 0 HA GLN A 37 0.031 -2.809 5.602 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.299 -0.871 5.013 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.173 -1.900 6.426 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.450 -2.823 3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.680 -2.920 4.777 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.057 -4.966 3.052 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.526 -6.162 4.240 1.00 0.00 H new ATOM 574 N PRO A 38 -0.600 -0.947 7.286 1.00 0.00 N ATOM 575 CA PRO A 38 -1.243 0.059 8.110 1.00 0.00 C ATOM 576 C PRO A 38 -0.338 1.283 8.235 1.00 0.00 C ATOM 577 O PRO A 38 0.875 1.156 8.394 1.00 0.00 O ATOM 578 CB PRO A 38 -1.512 -0.616 9.459 1.00 0.00 C ATOM 579 CG PRO A 38 -0.469 -1.731 9.516 1.00 0.00 C ATOM 580 CD PRO A 38 -0.344 -2.153 8.053 1.00 0.00 C ATOM 0 HA PRO A 38 -2.178 0.420 7.682 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.397 0.083 10.287 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.526 -1.012 9.514 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.480 -1.377 9.917 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.794 -2.557 10.149 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.648 -2.551 7.841 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.061 -2.936 7.806 1.00 0.00 H new ATOM 588 N GLY A 39 -0.941 2.471 8.149 1.00 0.00 N ATOM 589 CA GLY A 39 -0.248 3.737 8.281 1.00 0.00 C ATOM 590 C GLY A 39 0.428 4.164 6.982 1.00 0.00 C ATOM 591 O GLY A 39 1.539 4.685 7.029 1.00 0.00 O ATOM 0 H GLY A 39 -1.942 2.573 7.983 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.956 4.506 8.590 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.501 3.659 9.069 1.00 0.00 H new ATOM 595 N PHE A 40 -0.227 3.953 5.831 1.00 0.00 N ATOM 596 CA PHE A 40 0.249 4.417 4.534 1.00 0.00 C ATOM 597 C PHE A 40 -0.906 5.000 3.731 1.00 0.00 C ATOM 598 O PHE A 40 -2.047 4.557 3.862 1.00 0.00 O ATOM 599 CB PHE A 40 0.978 3.310 3.767 1.00 0.00 C ATOM 600 CG PHE A 40 2.342 3.046 4.362 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.496 2.120 5.408 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.451 3.779 3.906 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.718 2.034 6.093 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.672 3.699 4.594 1.00 0.00 C ATOM 605 CZ PHE A 40 4.806 2.830 5.692 1.00 0.00 C ATOM 0 H PHE A 40 -1.112 3.449 5.782 1.00 0.00 H new ATOM 0 HA PHE A 40 0.981 5.208 4.700 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.385 2.396 3.789 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.083 3.596 2.721 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.675 1.475 5.684 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.364 4.402 3.028 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.823 1.357 6.928 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.509 4.305 4.280 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.743 2.774 6.226 1.00 0.00 H new ATOM 615 N THR A 41 -0.591 6.004 2.907 1.00 0.00 N ATOM 616 CA THR A 41 -1.541 6.694 2.052 1.00 0.00 C ATOM 617 C THR A 41 -0.842 7.174 0.778 1.00 0.00 C ATOM 618 O THR A 41 0.382 7.099 0.654 1.00 0.00 O ATOM 619 CB THR A 41 -2.235 7.827 2.828 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.327 8.324 2.081 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.286 8.982 3.160 1.00 0.00 C ATOM 0 H THR A 41 0.360 6.363 2.820 1.00 0.00 H new ATOM 0 HA THR A 41 -2.329 6.008 1.741 1.00 0.00 H new ATOM 0 HB THR A 41 -2.579 7.400 3.770 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.765 9.044 2.581 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.829 9.753 3.707 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.464 8.613 3.773 1.00 0.00 H new ATOM 0 HG23 THR A 41 -0.889 9.404 2.237 1.00 0.00 H new ATOM 629 N GLY A 42 -1.650 7.664 -0.166 1.00 0.00 N ATOM 630 CA GLY A 42 -1.228 8.069 -1.494 1.00 0.00 C ATOM 631 C GLY A 42 -1.562 6.946 -2.474 1.00 0.00 C ATOM 632 O GLY A 42 -1.777 5.805 -2.064 1.00 0.00 O ATOM 0 H GLY A 42 -2.650 7.791 -0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.733 8.990 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.158 8.275 -1.505 1.00 0.00 H new ATOM 636 N ALA A 43 -1.607 7.274 -3.771 1.00 0.00 N ATOM 637 CA ALA A 43 -1.967 6.343 -4.836 1.00 0.00 C ATOM 638 C ALA A 43 -1.150 5.049 -4.775 1.00 0.00 C ATOM 639 O ALA A 43 -1.689 3.969 -5.009 1.00 0.00 O ATOM 640 CB ALA A 43 -1.784 7.030 -6.192 1.00 0.00 C ATOM 0 H ALA A 43 -1.390 8.211 -4.111 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.012 6.062 -4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.052 6.337 -6.990 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.426 7.909 -6.244 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.744 7.333 -6.309 1.00 0.00 H new ATOM 646 N ARG A 44 0.145 5.172 -4.459 1.00 0.00 N ATOM 647 CA ARG A 44 1.093 4.068 -4.408 1.00 0.00 C ATOM 648 C ARG A 44 1.502 3.729 -2.965 1.00 0.00 C ATOM 649 O ARG A 44 2.496 3.029 -2.774 1.00 0.00 O ATOM 650 CB ARG A 44 2.310 4.444 -5.264 1.00 0.00 C ATOM 651 CG ARG A 44 1.910 4.727 -6.721 1.00 0.00 C ATOM 652 CD ARG A 44 3.138 4.984 -7.599 1.00 0.00 C ATOM 653 NE ARG A 44 4.029 3.818 -7.647 1.00 0.00 N ATOM 654 CZ ARG A 44 5.169 3.768 -8.355 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.563 4.813 -9.095 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.924 2.663 -8.322 1.00 0.00 N ATOM 0 H ARG A 44 0.568 6.071 -4.226 1.00 0.00 H new ATOM 0 HA ARG A 44 0.624 3.168 -4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.795 5.324 -4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.039 3.634 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.349 3.880 -7.117 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.248 5.592 -6.756 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.816 5.237 -8.609 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.686 5.844 -7.214 1.00 0.00 H new ATOM 0 HE ARG A 44 3.765 2.993 -7.108 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.995 5.660 -9.125 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.431 4.762 -9.628 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.633 1.863 -7.760 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.791 2.621 -8.858 1.00 0.00 H new ATOM 670 N CYS A 45 0.754 4.206 -1.955 1.00 0.00 N ATOM 671 CA CYS A 45 1.033 3.962 -0.538 1.00 0.00 C ATOM 672 C CYS A 45 2.475 4.339 -0.194 1.00 0.00 C ATOM 673 O CYS A 45 3.201 3.577 0.441 1.00 0.00 O ATOM 674 CB CYS A 45 0.655 2.524 -0.177 1.00 0.00 C ATOM 675 SG CYS A 45 -1.120 2.237 -0.394 1.00 0.00 S ATOM 0 H CYS A 45 -0.074 4.781 -2.108 1.00 0.00 H new ATOM 0 HA CYS A 45 0.413 4.608 0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.217 1.830 -0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.935 2.321 0.857 1.00 0.00 H new ATOM 680 N THR A 46 2.870 5.535 -0.641 1.00 0.00 N ATOM 681 CA THR A 46 4.204 6.098 -0.549 1.00 0.00 C ATOM 682 C THR A 46 4.389 6.858 0.763 1.00 0.00 C ATOM 683 O THR A 46 5.449 6.753 1.379 1.00 0.00 O ATOM 684 CB THR A 46 4.429 7.025 -1.759 1.00 0.00 C ATOM 685 OG1 THR A 46 3.217 7.639 -2.157 1.00 0.00 O ATOM 686 CG2 THR A 46 4.972 6.244 -2.955 1.00 0.00 C ATOM 0 H THR A 46 2.219 6.169 -1.105 1.00 0.00 H new ATOM 0 HA THR A 46 4.941 5.295 -0.561 1.00 0.00 H new ATOM 0 HB THR A 46 5.150 7.782 -1.449 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.384 8.224 -2.925 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.122 6.922 -3.795 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.923 5.783 -2.687 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.260 5.469 -3.237 1.00 0.00 H new ATOM 694 N GLU A 47 3.371 7.616 1.191 1.00 0.00 N ATOM 695 CA GLU A 47 3.470 8.474 2.361 1.00 0.00 C ATOM 696 C GLU A 47 3.067 7.715 3.620 1.00 0.00 C ATOM 697 O GLU A 47 1.935 7.249 3.720 1.00 0.00 O ATOM 698 CB GLU A 47 2.577 9.716 2.205 1.00 0.00 C ATOM 699 CG GLU A 47 3.125 10.750 1.212 1.00 0.00 C ATOM 700 CD GLU A 47 3.133 10.248 -0.227 1.00 0.00 C ATOM 701 OE1 GLU A 47 2.060 9.790 -0.678 1.00 0.00 O ATOM 702 OE2 GLU A 47 4.212 10.322 -0.852 1.00 0.00 O ATOM 0 H GLU A 47 2.461 7.646 0.732 1.00 0.00 H new ATOM 0 HA GLU A 47 4.508 8.793 2.452 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.586 9.401 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.456 10.190 3.179 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.523 11.657 1.271 1.00 0.00 H new ATOM 0 HG3 GLU A 47 4.140 11.022 1.502 1.00 0.00 H new ATOM 709 N ASN A 48 3.997 7.613 4.578 1.00 0.00 N ATOM 710 CA ASN A 48 3.751 7.025 5.886 1.00 0.00 C ATOM 711 C ASN A 48 2.953 8.022 6.728 1.00 0.00 C ATOM 712 O ASN A 48 3.220 9.222 6.686 1.00 0.00 O ATOM 713 CB ASN A 48 5.088 6.697 6.563 1.00 0.00 C ATOM 714 CG ASN A 48 4.916 6.142 7.977 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.492 6.672 8.924 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.127 5.078 8.136 1.00 0.00 N ATOM 0 H ASN A 48 4.954 7.944 4.457 1.00 0.00 H new ATOM 0 HA ASN A 48 3.182 6.101 5.784 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.629 5.971 5.956 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.700 7.598 6.603 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.988 4.681 9.065 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.663 4.662 7.328 1.00 0.00 H new ATOM 723 N VAL A 49 1.972 7.518 7.482 1.00 0.00 N ATOM 724 CA VAL A 49 1.033 8.301 8.272 1.00 0.00 C ATOM 725 C VAL A 49 0.674 7.526 9.542 1.00 0.00 C ATOM 726 O VAL A 49 0.869 6.312 9.588 1.00 0.00 O ATOM 727 CB VAL A 49 -0.228 8.608 7.438 1.00 0.00 C ATOM 728 CG1 VAL A 49 0.020 9.776 6.480 1.00 0.00 C ATOM 729 CG2 VAL A 49 -0.741 7.390 6.660 1.00 0.00 C ATOM 0 H VAL A 49 1.809 6.514 7.558 1.00 0.00 H new ATOM 0 HA VAL A 49 1.489 9.249 8.556 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.004 8.885 8.151 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.884 9.972 5.904 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.286 10.665 7.052 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.835 9.523 5.802 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.629 7.668 6.093 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.033 7.043 5.975 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.992 6.591 7.358 1.00 0.00 H new