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 22 MET CE :methyl 168:sc=-0.00531 (180deg=-0.369) USER MOD Set 1.2: A 30 SER OG : rot -160:sc= 0.243 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 :FLIP no HD1:sc= -0.289 F(o=-1.4,f=-0.29) USER MOD Single : A 9 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.599) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00438 USER MOD Single : A 16 ASN : amide:sc= -0.0361 X(o=-0.036,f=-0.33) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.708 X(o=-0.71,f=-0.84) USER MOD Single : A 32 TYR OH : rot 26:sc= 1 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0752 X(o=-0.075,f=-0.075) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -92:sc= 0.058 USER MOD Single : A 48 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.0016) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.021 -10.911 -10.665 1.00 0.00 N ATOM 15 CA HIS A 2 -10.661 -11.004 -9.257 1.00 0.00 C ATOM 16 C HIS A 2 -9.256 -10.434 -9.049 1.00 0.00 C ATOM 17 O HIS A 2 -8.566 -10.100 -10.012 1.00 0.00 O ATOM 18 CB HIS A 2 -10.759 -12.468 -8.795 1.00 0.00 C ATOM 19 CG HIS A 2 -10.915 -12.627 -7.302 1.00 0.00 C ATOM 20 ND1 HIS A 2 -10.009 -12.810 -6.283 1.00 0.00 N flip ATOM 21 CD2 HIS A 2 -12.156 -12.601 -6.684 1.00 0.00 C flip ATOM 22 CE1 HIS A 2 -10.659 -12.900 -5.057 1.00 0.00 C flip ATOM 23 NE2 HIS A 2 -11.950 -12.766 -5.366 1.00 0.00 N flip ATOM 0 HA HIS A 2 -11.353 -10.417 -8.653 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.607 -12.940 -9.292 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.864 -13.001 -9.116 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -13.111 -12.472 -7.171 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.220 -13.045 -4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -12.701 -12.787 -4.676 1.00 0.00 H new ATOM 31 N LEU A 3 -8.838 -10.339 -7.783 1.00 0.00 N ATOM 32 CA LEU A 3 -7.572 -9.764 -7.367 1.00 0.00 C ATOM 33 C LEU A 3 -6.494 -10.842 -7.365 1.00 0.00 C ATOM 34 O LEU A 3 -6.426 -11.652 -6.442 1.00 0.00 O ATOM 35 CB LEU A 3 -7.718 -9.195 -5.950 1.00 0.00 C ATOM 36 CG LEU A 3 -8.693 -8.017 -5.840 1.00 0.00 C ATOM 37 CD1 LEU A 3 -8.730 -7.589 -4.369 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.255 -6.841 -6.721 1.00 0.00 C ATOM 0 H LEU A 3 -9.397 -10.674 -6.999 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.290 -8.970 -8.059 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.052 -9.991 -5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.738 -8.874 -5.597 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.681 -8.323 -6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.416 -6.750 -4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.069 -8.424 -3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.731 -7.288 -4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.969 -6.024 -6.618 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.267 -6.501 -6.410 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.217 -7.161 -7.762 1.00 0.00 H new ATOM 50 N VAL A 4 -5.650 -10.833 -8.401 1.00 0.00 N ATOM 51 CA VAL A 4 -4.495 -11.716 -8.510 1.00 0.00 C ATOM 52 C VAL A 4 -3.248 -10.878 -8.249 1.00 0.00 C ATOM 53 O VAL A 4 -3.222 -9.695 -8.589 1.00 0.00 O ATOM 54 CB VAL A 4 -4.440 -12.414 -9.880 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.776 -13.096 -10.199 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.052 -11.453 -11.008 1.00 0.00 C ATOM 0 H VAL A 4 -5.755 -10.202 -9.196 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.565 -12.517 -7.774 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.660 -13.173 -9.816 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.713 -13.583 -11.172 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.996 -13.841 -9.434 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.570 -12.350 -10.217 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.027 -11.994 -11.954 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.785 -10.649 -11.069 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.067 -11.032 -10.805 1.00 0.00 H new ATOM 66 N LYS A 5 -2.225 -11.489 -7.642 1.00 0.00 N ATOM 67 CA LYS A 5 -0.978 -10.827 -7.304 1.00 0.00 C ATOM 68 C LYS A 5 -0.326 -10.267 -8.571 1.00 0.00 C ATOM 69 O LYS A 5 -0.189 -10.980 -9.564 1.00 0.00 O ATOM 70 CB LYS A 5 -0.075 -11.837 -6.590 1.00 0.00 C ATOM 71 CG LYS A 5 1.213 -11.190 -6.077 1.00 0.00 C ATOM 72 CD LYS A 5 2.065 -12.245 -5.369 1.00 0.00 C ATOM 73 CE LYS A 5 3.428 -11.653 -5.016 1.00 0.00 C ATOM 74 NZ LYS A 5 4.264 -12.623 -4.290 1.00 0.00 N ATOM 0 H LYS A 5 -2.249 -12.472 -7.371 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.154 -9.984 -6.636 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.616 -12.280 -5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.174 -12.648 -7.274 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.770 -10.754 -6.907 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.976 -10.377 -5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.561 -12.587 -4.465 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.191 -13.116 -6.012 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.938 -11.342 -5.928 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.291 -10.760 -4.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.182 -12.190 -4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.787 -12.901 -3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.414 -13.464 -4.883 1.00 0.00 H new ATOM 88 N CYS A 6 0.064 -8.988 -8.532 1.00 0.00 N ATOM 89 CA CYS A 6 0.690 -8.303 -9.658 1.00 0.00 C ATOM 90 C CYS A 6 2.000 -8.987 -10.051 1.00 0.00 C ATOM 91 O CYS A 6 2.737 -9.462 -9.186 1.00 0.00 O ATOM 92 CB CYS A 6 0.985 -6.846 -9.283 1.00 0.00 C ATOM 93 SG CYS A 6 -0.446 -5.868 -8.773 1.00 0.00 S ATOM 0 H CYS A 6 -0.049 -8.398 -7.708 1.00 0.00 H new ATOM 0 HA CYS A 6 0.001 -8.340 -10.502 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.715 -6.838 -8.474 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.451 -6.357 -10.138 1.00 0.00 H new ATOM 98 N ALA A 7 2.294 -9.026 -11.357 1.00 0.00 N ATOM 99 CA ALA A 7 3.558 -9.540 -11.870 1.00 0.00 C ATOM 100 C ALA A 7 4.688 -8.634 -11.377 1.00 0.00 C ATOM 101 O ALA A 7 4.441 -7.476 -11.066 1.00 0.00 O ATOM 102 CB ALA A 7 3.512 -9.574 -13.397 1.00 0.00 C ATOM 0 H ALA A 7 1.657 -8.700 -12.084 1.00 0.00 H new ATOM 0 HA ALA A 7 3.732 -10.555 -11.512 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.457 -9.958 -13.781 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.698 -10.222 -13.722 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.348 -8.566 -13.779 1.00 0.00 H new ATOM 108 N GLU A 8 5.922 -9.141 -11.306 1.00 0.00 N ATOM 109 CA GLU A 8 7.055 -8.413 -10.742 1.00 0.00 C ATOM 110 C GLU A 8 7.250 -6.985 -11.264 1.00 0.00 C ATOM 111 O GLU A 8 7.449 -6.079 -10.457 1.00 0.00 O ATOM 112 CB GLU A 8 8.342 -9.242 -10.808 1.00 0.00 C ATOM 113 CG GLU A 8 8.954 -9.427 -12.205 1.00 0.00 C ATOM 114 CD GLU A 8 7.999 -10.107 -13.182 1.00 0.00 C ATOM 115 OE1 GLU A 8 7.817 -11.336 -13.041 1.00 0.00 O ATOM 116 OE2 GLU A 8 7.458 -9.383 -14.045 1.00 0.00 O ATOM 0 H GLU A 8 6.161 -10.074 -11.641 1.00 0.00 H new ATOM 0 HA GLU A 8 6.795 -8.266 -9.694 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.087 -8.771 -10.166 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.138 -10.227 -10.389 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.242 -8.454 -12.603 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.865 -10.020 -12.122 1.00 0.00 H new ATOM 123 N LYS A 9 7.187 -6.758 -12.583 1.00 0.00 N ATOM 124 CA LYS A 9 7.350 -5.410 -13.126 1.00 0.00 C ATOM 125 C LYS A 9 6.245 -4.451 -12.661 1.00 0.00 C ATOM 126 O LYS A 9 6.451 -3.240 -12.646 1.00 0.00 O ATOM 127 CB LYS A 9 7.532 -5.424 -14.653 1.00 0.00 C ATOM 128 CG LYS A 9 6.268 -5.597 -15.510 1.00 0.00 C ATOM 129 CD LYS A 9 5.716 -7.026 -15.507 1.00 0.00 C ATOM 130 CE LYS A 9 4.603 -7.164 -16.552 1.00 0.00 C ATOM 131 NZ LYS A 9 4.132 -8.554 -16.661 1.00 0.00 N ATOM 0 H LYS A 9 7.026 -7.482 -13.283 1.00 0.00 H new ATOM 0 HA LYS A 9 8.276 -5.012 -12.712 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.012 -4.490 -14.944 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.223 -6.229 -14.903 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.497 -4.918 -15.146 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.492 -5.305 -16.536 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.517 -7.734 -15.722 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.329 -7.273 -14.518 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.768 -6.516 -16.283 1.00 0.00 H new ATOM 0 HE3 LYS A 9 4.969 -6.826 -17.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.755 -8.719 -17.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.925 -9.204 -16.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.383 -8.723 -15.959 1.00 0.00 H new ATOM 145 N GLU A 10 5.084 -4.997 -12.278 1.00 0.00 N ATOM 146 CA GLU A 10 3.938 -4.264 -11.764 1.00 0.00 C ATOM 147 C GLU A 10 3.887 -4.255 -10.235 1.00 0.00 C ATOM 148 O GLU A 10 3.281 -3.343 -9.683 1.00 0.00 O ATOM 149 CB GLU A 10 2.649 -4.909 -12.273 1.00 0.00 C ATOM 150 CG GLU A 10 2.467 -4.792 -13.788 1.00 0.00 C ATOM 151 CD GLU A 10 1.198 -5.515 -14.233 1.00 0.00 C ATOM 152 OE1 GLU A 10 1.261 -6.759 -14.337 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.186 -4.814 -14.456 1.00 0.00 O ATOM 0 H GLU A 10 4.919 -6.003 -12.323 1.00 0.00 H new ATOM 0 HA GLU A 10 4.037 -3.236 -12.114 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.644 -5.963 -11.994 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.798 -4.444 -11.775 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.413 -3.741 -14.073 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.332 -5.217 -14.298 1.00 0.00 H new ATOM 160 N LYS A 11 4.474 -5.235 -9.529 1.00 0.00 N ATOM 161 CA LYS A 11 4.332 -5.292 -8.076 1.00 0.00 C ATOM 162 C LYS A 11 5.032 -4.121 -7.383 1.00 0.00 C ATOM 163 O LYS A 11 4.727 -3.808 -6.233 1.00 0.00 O ATOM 164 CB LYS A 11 4.730 -6.666 -7.513 1.00 0.00 C ATOM 165 CG LYS A 11 6.222 -6.802 -7.178 1.00 0.00 C ATOM 166 CD LYS A 11 6.584 -8.225 -6.731 1.00 0.00 C ATOM 167 CE LYS A 11 5.820 -8.647 -5.473 1.00 0.00 C ATOM 168 NZ LYS A 11 6.360 -9.897 -4.913 1.00 0.00 N ATOM 0 H LYS A 11 5.039 -5.981 -9.935 1.00 0.00 H new ATOM 0 HA LYS A 11 3.273 -5.175 -7.848 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.148 -6.859 -6.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.460 -7.435 -8.237 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.816 -6.535 -8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.482 -6.097 -6.388 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.366 -8.924 -7.538 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.656 -8.283 -6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.880 -7.856 -4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.765 -8.779 -5.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.822 -10.157 -4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.280 -10.657 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.360 -9.761 -4.662 1.00 0.00 H new ATOM 182 N THR A 12 5.951 -3.464 -8.099 1.00 0.00 N ATOM 183 CA THR A 12 6.646 -2.268 -7.652 1.00 0.00 C ATOM 184 C THR A 12 5.710 -1.057 -7.597 1.00 0.00 C ATOM 185 O THR A 12 6.033 -0.072 -6.935 1.00 0.00 O ATOM 186 CB THR A 12 7.811 -1.983 -8.601 1.00 0.00 C ATOM 187 OG1 THR A 12 7.336 -1.931 -9.932 1.00 0.00 O ATOM 188 CG2 THR A 12 8.899 -3.056 -8.490 1.00 0.00 C ATOM 0 H THR A 12 6.235 -3.764 -9.032 1.00 0.00 H new ATOM 0 HA THR A 12 7.017 -2.443 -6.642 1.00 0.00 H new ATOM 0 HB THR A 12 8.248 -1.024 -8.321 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.083 -1.747 -10.539 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.712 -2.823 -9.178 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.283 -3.081 -7.470 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.478 -4.029 -8.743 1.00 0.00 H new ATOM 196 N PHE A 13 4.559 -1.130 -8.282 1.00 0.00 N ATOM 197 CA PHE A 13 3.520 -0.110 -8.289 1.00 0.00 C ATOM 198 C PHE A 13 3.128 0.330 -6.875 1.00 0.00 C ATOM 199 O PHE A 13 2.699 1.466 -6.700 1.00 0.00 O ATOM 200 CB PHE A 13 2.296 -0.644 -9.043 1.00 0.00 C ATOM 201 CG PHE A 13 1.161 0.349 -9.148 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.203 1.356 -10.127 1.00 0.00 C ATOM 203 CD2 PHE A 13 0.074 0.278 -8.259 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.214 2.356 -10.144 1.00 0.00 C ATOM 205 CE2 PHE A 13 -0.914 1.275 -8.276 1.00 0.00 C ATOM 206 CZ PHE A 13 -0.833 2.327 -9.205 1.00 0.00 C ATOM 0 H PHE A 13 4.325 -1.934 -8.865 1.00 0.00 H new ATOM 0 HA PHE A 13 3.914 0.772 -8.794 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.601 -0.941 -10.047 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.935 -1.542 -8.541 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.992 1.362 -10.864 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.001 -0.544 -7.563 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.258 3.147 -10.878 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.736 1.234 -7.576 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.574 3.112 -9.198 1.00 0.00 H new ATOM 216 N CYS A 14 3.278 -0.547 -5.875 1.00 0.00 N ATOM 217 CA CYS A 14 3.011 -0.234 -4.480 1.00 0.00 C ATOM 218 C CYS A 14 4.245 -0.579 -3.659 1.00 0.00 C ATOM 219 O CYS A 14 4.878 -1.608 -3.889 1.00 0.00 O ATOM 220 CB CYS A 14 1.747 -0.947 -4.001 1.00 0.00 C ATOM 221 SG CYS A 14 0.246 -0.158 -4.635 1.00 0.00 S ATOM 0 H CYS A 14 3.593 -1.506 -6.022 1.00 0.00 H new ATOM 0 HA CYS A 14 2.815 0.831 -4.355 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.773 -1.988 -4.323 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.723 -0.950 -2.911 1.00 0.00 H new ATOM 226 N VAL A 15 4.583 0.309 -2.718 1.00 0.00 N ATOM 227 CA VAL A 15 5.788 0.231 -1.906 1.00 0.00 C ATOM 228 C VAL A 15 5.447 0.088 -0.418 1.00 0.00 C ATOM 229 O VAL A 15 4.288 -0.108 -0.053 1.00 0.00 O ATOM 230 CB VAL A 15 6.661 1.466 -2.204 1.00 0.00 C ATOM 231 CG1 VAL A 15 7.039 1.538 -3.691 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.973 2.777 -1.806 1.00 0.00 C ATOM 0 H VAL A 15 4.006 1.121 -2.499 1.00 0.00 H new ATOM 0 HA VAL A 15 6.356 -0.663 -2.163 1.00 0.00 H new ATOM 0 HB VAL A 15 7.561 1.348 -1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.654 2.420 -3.868 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.598 0.644 -3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.133 1.601 -4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.629 3.617 -2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.041 2.882 -2.361 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.759 2.766 -0.737 1.00 0.00 H new ATOM 242 N ASN A 16 6.478 0.181 0.434 1.00 0.00 N ATOM 243 CA ASN A 16 6.389 0.099 1.887 1.00 0.00 C ATOM 244 C ASN A 16 5.661 -1.170 2.333 1.00 0.00 C ATOM 245 O ASN A 16 4.788 -1.123 3.197 1.00 0.00 O ATOM 246 CB ASN A 16 5.756 1.374 2.463 1.00 0.00 C ATOM 247 CG ASN A 16 6.574 2.626 2.144 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.779 2.660 2.380 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.925 3.663 1.612 1.00 0.00 N ATOM 0 H ASN A 16 7.435 0.321 0.109 1.00 0.00 H new ATOM 0 HA ASN A 16 7.399 0.030 2.290 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.749 1.489 2.062 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.659 1.272 3.544 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.430 4.520 1.388 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.923 3.599 1.430 1.00 0.00 H new ATOM 256 N GLY A 17 6.028 -2.309 1.731 1.00 0.00 N ATOM 257 CA GLY A 17 5.467 -3.613 2.047 1.00 0.00 C ATOM 258 C GLY A 17 4.036 -3.813 1.539 1.00 0.00 C ATOM 259 O GLY A 17 3.462 -4.873 1.782 1.00 0.00 O ATOM 0 H GLY A 17 6.737 -2.342 0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.105 -4.386 1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.481 -3.751 3.128 1.00 0.00 H new ATOM 263 N GLY A 18 3.448 -2.825 0.847 1.00 0.00 N ATOM 264 CA GLY A 18 2.086 -2.924 0.352 1.00 0.00 C ATOM 265 C GLY A 18 2.028 -3.904 -0.813 1.00 0.00 C ATOM 266 O GLY A 18 2.635 -3.652 -1.853 1.00 0.00 O ATOM 0 H GLY A 18 3.909 -1.944 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.423 -3.255 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.734 -1.943 0.032 1.00 0.00 H new ATOM 270 N GLU A 19 1.311 -5.022 -0.634 1.00 0.00 N ATOM 271 CA GLU A 19 1.275 -6.081 -1.634 1.00 0.00 C ATOM 272 C GLU A 19 0.260 -5.730 -2.717 1.00 0.00 C ATOM 273 O GLU A 19 -0.900 -5.462 -2.420 1.00 0.00 O ATOM 274 CB GLU A 19 0.988 -7.440 -0.982 1.00 0.00 C ATOM 275 CG GLU A 19 1.041 -8.591 -2.000 1.00 0.00 C ATOM 276 CD GLU A 19 2.397 -8.697 -2.693 1.00 0.00 C ATOM 277 OE1 GLU A 19 3.320 -9.253 -2.058 1.00 0.00 O ATOM 278 OE2 GLU A 19 2.490 -8.218 -3.845 1.00 0.00 O ATOM 0 H GLU A 19 0.750 -5.210 0.197 1.00 0.00 H new ATOM 0 HA GLU A 19 2.253 -6.165 -2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.715 -7.623 -0.190 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.004 -7.416 -0.513 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.821 -9.531 -1.493 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.264 -8.444 -2.750 1.00 0.00 H new ATOM 285 N CYS A 20 0.717 -5.736 -3.970 1.00 0.00 N ATOM 286 CA CYS A 20 -0.043 -5.326 -5.139 1.00 0.00 C ATOM 287 C CYS A 20 -0.884 -6.465 -5.706 1.00 0.00 C ATOM 288 O CYS A 20 -0.395 -7.585 -5.855 1.00 0.00 O ATOM 289 CB CYS A 20 0.963 -4.847 -6.195 1.00 0.00 C ATOM 290 SG CYS A 20 0.367 -4.244 -7.806 1.00 0.00 S ATOM 0 H CYS A 20 1.663 -6.039 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.736 -4.533 -4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.550 -4.046 -5.745 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.647 -5.673 -6.390 1.00 0.00 H new ATOM 295 N PHE A 21 -2.145 -6.154 -6.035 1.00 0.00 N ATOM 296 CA PHE A 21 -3.069 -7.050 -6.715 1.00 0.00 C ATOM 297 C PHE A 21 -3.737 -6.249 -7.829 1.00 0.00 C ATOM 298 O PHE A 21 -3.736 -5.017 -7.786 1.00 0.00 O ATOM 299 CB PHE A 21 -4.121 -7.647 -5.777 1.00 0.00 C ATOM 300 CG PHE A 21 -3.544 -8.401 -4.601 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.149 -7.700 -3.449 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.389 -9.797 -4.660 1.00 0.00 C ATOM 303 CE1 PHE A 21 -2.496 -8.378 -2.407 1.00 0.00 C ATOM 304 CE2 PHE A 21 -2.745 -10.478 -3.614 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.282 -9.765 -2.494 1.00 0.00 C ATOM 0 H PHE A 21 -2.555 -5.244 -5.826 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.514 -7.900 -7.111 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.756 -6.844 -5.403 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.761 -8.320 -6.348 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.347 -6.642 -3.365 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.765 -10.346 -5.510 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.158 -7.834 -1.538 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -2.606 -11.548 -3.670 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.762 -10.282 -1.701 1.00 0.00 H new ATOM 315 N MET A 22 -4.299 -6.937 -8.829 1.00 0.00 N ATOM 316 CA MET A 22 -4.960 -6.278 -9.946 1.00 0.00 C ATOM 317 C MET A 22 -6.161 -7.075 -10.448 1.00 0.00 C ATOM 318 O MET A 22 -6.242 -8.286 -10.239 1.00 0.00 O ATOM 319 CB MET A 22 -3.953 -5.911 -11.052 1.00 0.00 C ATOM 320 CG MET A 22 -3.122 -7.079 -11.604 1.00 0.00 C ATOM 321 SD MET A 22 -3.987 -8.333 -12.592 1.00 0.00 S ATOM 322 CE MET A 22 -4.526 -7.348 -14.009 1.00 0.00 C ATOM 0 H MET A 22 -4.306 -7.956 -8.882 1.00 0.00 H new ATOM 0 HA MET A 22 -5.371 -5.334 -9.588 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.498 -5.453 -11.878 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.271 -5.155 -10.662 1.00 0.00 H new ATOM 0 HG2 MET A 22 -2.322 -6.662 -12.216 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.649 -7.583 -10.761 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.881 -8.010 -14.798 1.00 0.00 H new ATOM 0 HE2 MET A 22 -5.333 -6.682 -13.703 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.689 -6.757 -14.381 1.00 0.00 H new ATOM 332 N VAL A 23 -7.095 -6.364 -11.093 1.00 0.00 N ATOM 333 CA VAL A 23 -8.366 -6.907 -11.560 1.00 0.00 C ATOM 334 C VAL A 23 -8.130 -7.693 -12.853 1.00 0.00 C ATOM 335 O VAL A 23 -8.041 -7.110 -13.933 1.00 0.00 O ATOM 336 CB VAL A 23 -9.386 -5.767 -11.737 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.736 -6.315 -12.209 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.609 -5.011 -10.419 1.00 0.00 C ATOM 0 H VAL A 23 -6.980 -5.373 -11.307 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.783 -7.596 -10.825 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.977 -5.087 -12.484 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.441 -5.492 -12.327 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.608 -6.824 -13.164 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -11.121 -7.019 -11.471 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.334 -4.212 -10.576 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.986 -5.700 -9.664 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.665 -4.583 -10.081 1.00 0.00 H new ATOM 348 N LYS A 24 -8.029 -9.022 -12.736 1.00 0.00 N ATOM 349 CA LYS A 24 -7.692 -9.910 -13.835 1.00 0.00 C ATOM 350 C LYS A 24 -8.892 -10.272 -14.715 1.00 0.00 C ATOM 351 O LYS A 24 -9.588 -11.249 -14.443 1.00 0.00 O ATOM 352 CB LYS A 24 -7.025 -11.161 -13.248 1.00 0.00 C ATOM 353 CG LYS A 24 -6.479 -12.140 -14.294 1.00 0.00 C ATOM 354 CD LYS A 24 -5.397 -11.505 -15.175 1.00 0.00 C ATOM 355 CE LYS A 24 -4.746 -12.582 -16.041 1.00 0.00 C ATOM 356 NZ LYS A 24 -3.711 -12.013 -16.920 1.00 0.00 N ATOM 0 H LYS A 24 -8.184 -9.512 -11.855 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.005 -9.389 -14.502 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.207 -10.850 -12.598 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.749 -11.684 -12.622 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.067 -13.015 -13.790 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.297 -12.490 -14.923 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.835 -10.732 -15.806 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.645 -11.020 -14.553 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.303 -13.346 -15.402 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.508 -13.075 -16.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.289 -12.770 -17.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.140 -11.302 -17.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.972 -11.565 -16.341 1.00 0.00 H new ATOM 370 N ASP A 25 -9.114 -9.491 -15.780 1.00 0.00 N ATOM 371 CA ASP A 25 -10.123 -9.745 -16.804 1.00 0.00 C ATOM 372 C ASP A 25 -9.854 -8.852 -18.015 1.00 0.00 C ATOM 373 O ASP A 25 -9.130 -7.863 -17.917 1.00 0.00 O ATOM 374 CB ASP A 25 -11.566 -9.617 -16.290 1.00 0.00 C ATOM 375 CG ASP A 25 -11.949 -8.204 -15.867 1.00 0.00 C ATOM 376 OD1 ASP A 25 -12.043 -7.344 -16.768 1.00 0.00 O ATOM 377 OD2 ASP A 25 -12.161 -8.012 -14.651 1.00 0.00 O ATOM 0 H ASP A 25 -8.578 -8.641 -15.954 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.034 -10.789 -17.106 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -12.250 -9.950 -17.071 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.700 -10.288 -15.442 1.00 0.00 H new ATOM 382 N LEU A 26 -10.442 -9.216 -19.160 1.00 0.00 N ATOM 383 CA LEU A 26 -10.243 -8.533 -20.431 1.00 0.00 C ATOM 384 C LEU A 26 -11.029 -7.220 -20.523 1.00 0.00 C ATOM 385 O LEU A 26 -10.758 -6.419 -21.416 1.00 0.00 O ATOM 386 CB LEU A 26 -10.640 -9.467 -21.586 1.00 0.00 C ATOM 387 CG LEU A 26 -9.917 -10.826 -21.580 1.00 0.00 C ATOM 388 CD1 LEU A 26 -10.408 -11.657 -22.771 1.00 0.00 C ATOM 389 CD2 LEU A 26 -8.393 -10.672 -21.664 1.00 0.00 C ATOM 0 H LEU A 26 -11.080 -10.009 -19.224 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.186 -8.277 -20.503 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.715 -9.641 -21.544 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.435 -8.964 -22.531 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.146 -11.324 -20.638 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.901 -12.622 -22.775 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -11.484 -11.812 -22.687 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.189 -11.128 -23.699 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.927 -11.657 -21.657 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.130 -10.153 -22.586 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.038 -10.096 -20.809 1.00 0.00 H new ATOM 401 N SER A 27 -11.990 -6.985 -19.618 1.00 0.00 N ATOM 402 CA SER A 27 -12.877 -5.828 -19.662 1.00 0.00 C ATOM 403 C SER A 27 -12.310 -4.621 -18.907 1.00 0.00 C ATOM 404 O SER A 27 -13.064 -3.717 -18.551 1.00 0.00 O ATOM 405 CB SER A 27 -14.252 -6.228 -19.111 1.00 0.00 C ATOM 406 OG SER A 27 -14.727 -7.383 -19.771 1.00 0.00 O ATOM 0 H SER A 27 -12.170 -7.604 -18.828 1.00 0.00 H new ATOM 0 HA SER A 27 -12.974 -5.514 -20.701 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.181 -6.416 -18.040 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.958 -5.408 -19.245 1.00 0.00 H new ATOM 0 HG SER A 27 -15.604 -7.629 -19.409 1.00 0.00 H new ATOM 412 N ASN A 28 -10.992 -4.590 -18.674 1.00 0.00 N ATOM 413 CA ASN A 28 -10.291 -3.476 -18.054 1.00 0.00 C ATOM 414 C ASN A 28 -8.786 -3.725 -18.100 1.00 0.00 C ATOM 415 O ASN A 28 -8.364 -4.868 -18.274 1.00 0.00 O ATOM 416 CB ASN A 28 -10.720 -3.293 -16.586 1.00 0.00 C ATOM 417 CG ASN A 28 -10.775 -4.581 -15.764 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.824 -4.914 -15.218 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.651 -5.292 -15.648 1.00 0.00 N ATOM 0 H ASN A 28 -10.374 -5.363 -18.921 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.543 -2.572 -18.608 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.028 -2.602 -16.104 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.704 -2.825 -16.566 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.643 -6.146 -15.090 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.800 -4.981 -16.117 1.00 0.00 H new ATOM 426 N PRO A 29 -7.966 -2.677 -17.928 1.00 0.00 N ATOM 427 CA PRO A 29 -6.526 -2.820 -17.825 1.00 0.00 C ATOM 428 C PRO A 29 -6.197 -3.329 -16.409 1.00 0.00 C ATOM 429 O PRO A 29 -7.046 -3.898 -15.721 1.00 0.00 O ATOM 430 CB PRO A 29 -5.981 -1.416 -18.129 1.00 0.00 C ATOM 431 CG PRO A 29 -7.064 -0.507 -17.557 1.00 0.00 C ATOM 432 CD PRO A 29 -8.338 -1.268 -17.916 1.00 0.00 C ATOM 0 HA PRO A 29 -6.079 -3.539 -18.511 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -5.015 -1.244 -17.654 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.842 -1.258 -19.199 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.958 -0.373 -16.480 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -7.042 0.486 -18.005 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -9.126 -1.077 -17.188 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.720 -0.956 -18.888 1.00 0.00 H new ATOM 440 N SER A 30 -4.956 -3.117 -15.973 1.00 0.00 N ATOM 441 CA SER A 30 -4.429 -3.547 -14.690 1.00 0.00 C ATOM 442 C SER A 30 -4.840 -2.552 -13.609 1.00 0.00 C ATOM 443 O SER A 30 -4.001 -1.840 -13.062 1.00 0.00 O ATOM 444 CB SER A 30 -2.903 -3.690 -14.765 1.00 0.00 C ATOM 445 OG SER A 30 -2.537 -4.643 -15.740 1.00 0.00 O ATOM 0 H SER A 30 -4.265 -2.618 -16.533 1.00 0.00 H new ATOM 0 HA SER A 30 -4.842 -4.523 -14.435 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.454 -2.726 -15.005 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.513 -3.990 -13.792 1.00 0.00 H new ATOM 0 HG SER A 30 -1.623 -4.952 -15.568 1.00 0.00 H new ATOM 451 N ARG A 31 -6.142 -2.510 -13.306 1.00 0.00 N ATOM 452 CA ARG A 31 -6.682 -1.699 -12.227 1.00 0.00 C ATOM 453 C ARG A 31 -6.068 -2.222 -10.937 1.00 0.00 C ATOM 454 O ARG A 31 -6.320 -3.364 -10.557 1.00 0.00 O ATOM 455 CB ARG A 31 -8.203 -1.818 -12.195 1.00 0.00 C ATOM 456 CG ARG A 31 -8.831 -1.190 -13.443 1.00 0.00 C ATOM 457 CD ARG A 31 -10.267 -1.692 -13.585 1.00 0.00 C ATOM 458 NE ARG A 31 -11.078 -1.417 -12.395 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.230 -2.041 -12.095 1.00 0.00 C ATOM 460 NH1 ARG A 31 -12.739 -2.985 -12.900 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.881 -1.713 -10.971 1.00 0.00 N ATOM 0 H ARG A 31 -6.850 -3.044 -13.810 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.443 -0.644 -12.363 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.488 -2.868 -12.130 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.591 -1.327 -11.302 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.819 -0.103 -13.364 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.252 -1.452 -14.328 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.729 -1.221 -14.452 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.256 -2.766 -13.773 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.744 -0.702 -11.749 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.250 -3.241 -13.758 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.615 -3.447 -12.654 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.502 -0.996 -10.353 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.756 -2.180 -10.734 1.00 0.00 H new ATOM 475 N TYR A 32 -5.265 -1.383 -10.282 1.00 0.00 N ATOM 476 CA TYR A 32 -4.501 -1.762 -9.107 1.00 0.00 C ATOM 477 C TYR A 32 -5.263 -1.552 -7.806 1.00 0.00 C ATOM 478 O TYR A 32 -5.907 -0.524 -7.603 1.00 0.00 O ATOM 479 CB TYR A 32 -3.189 -0.974 -9.075 1.00 0.00 C ATOM 480 CG TYR A 32 -2.271 -1.275 -10.242 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.732 -2.565 -10.385 1.00 0.00 C ATOM 482 CD2 TYR A 32 -1.961 -0.277 -11.185 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.925 -2.873 -11.491 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.116 -0.573 -12.267 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.617 -1.876 -12.434 1.00 0.00 C ATOM 486 OH TYR A 32 0.160 -2.166 -13.516 1.00 0.00 O ATOM 0 H TYR A 32 -5.130 -0.411 -10.561 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.302 -2.831 -9.184 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.416 0.092 -9.068 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.665 -1.195 -8.145 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.939 -3.321 -9.642 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.373 0.716 -11.077 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.541 -3.874 -11.618 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.850 0.201 -12.971 1.00 0.00 H new ATOM 0 HH TYR A 32 0.083 -3.120 -13.728 1.00 0.00 H new ATOM 496 N LEU A 33 -5.156 -2.555 -6.930 1.00 0.00 N ATOM 497 CA LEU A 33 -5.685 -2.555 -5.578 1.00 0.00 C ATOM 498 C LEU A 33 -4.608 -3.217 -4.723 1.00 0.00 C ATOM 499 O LEU A 33 -4.321 -4.401 -4.895 1.00 0.00 O ATOM 500 CB LEU A 33 -7.039 -3.278 -5.531 1.00 0.00 C ATOM 501 CG LEU A 33 -7.798 -3.065 -4.207 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.279 -3.404 -4.412 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.247 -3.921 -3.057 1.00 0.00 C ATOM 0 H LEU A 33 -4.675 -3.424 -7.162 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.893 -1.554 -5.201 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.658 -2.929 -6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.879 -4.345 -5.682 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.667 -2.019 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.819 -3.254 -3.477 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.698 -2.755 -5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.374 -4.444 -4.724 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.822 -3.727 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.326 -4.976 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.201 -3.668 -2.884 1.00 0.00 H new ATOM 515 N CYS A 34 -3.997 -2.440 -3.824 1.00 0.00 N ATOM 516 CA CYS A 34 -2.876 -2.876 -3.008 1.00 0.00 C ATOM 517 C CYS A 34 -3.286 -3.013 -1.547 1.00 0.00 C ATOM 518 O CYS A 34 -3.893 -2.105 -0.982 1.00 0.00 O ATOM 519 CB CYS A 34 -1.737 -1.866 -3.142 1.00 0.00 C ATOM 520 SG CYS A 34 -1.092 -1.688 -4.821 1.00 0.00 S ATOM 0 H CYS A 34 -4.277 -1.476 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.545 -3.854 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.087 -0.894 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.922 -2.165 -2.483 1.00 0.00 H new ATOM 525 N LYS A 35 -2.939 -4.153 -0.939 1.00 0.00 N ATOM 526 CA LYS A 35 -3.142 -4.408 0.475 1.00 0.00 C ATOM 527 C LYS A 35 -1.967 -3.746 1.193 1.00 0.00 C ATOM 528 O LYS A 35 -0.947 -4.382 1.468 1.00 0.00 O ATOM 529 CB LYS A 35 -3.237 -5.915 0.744 1.00 0.00 C ATOM 530 CG LYS A 35 -4.454 -6.513 0.025 1.00 0.00 C ATOM 531 CD LYS A 35 -4.613 -7.999 0.360 1.00 0.00 C ATOM 532 CE LYS A 35 -5.692 -8.625 -0.528 1.00 0.00 C ATOM 533 NZ LYS A 35 -5.835 -10.065 -0.260 1.00 0.00 N ATOM 0 H LYS A 35 -2.502 -4.932 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.082 -3.994 0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.327 -6.409 0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.316 -6.095 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.355 -5.972 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.342 -6.389 -1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.665 -8.516 0.213 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.881 -8.117 1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.644 -8.124 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.437 -8.471 -1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.573 -10.461 -0.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.932 -10.545 -0.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.101 -10.208 0.735 1.00 0.00 H new ATOM 547 N CYS A 36 -2.121 -2.443 1.455 1.00 0.00 N ATOM 548 CA CYS A 36 -1.086 -1.605 2.033 1.00 0.00 C ATOM 549 C CYS A 36 -0.980 -1.820 3.535 1.00 0.00 C ATOM 550 O CYS A 36 -1.935 -2.244 4.185 1.00 0.00 O ATOM 551 CB CYS A 36 -1.304 -0.140 1.658 1.00 0.00 C ATOM 552 SG CYS A 36 -1.268 0.104 -0.134 1.00 0.00 S ATOM 0 H CYS A 36 -2.988 -1.940 1.265 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.124 -1.899 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.262 0.198 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.533 0.474 2.124 1.00 0.00 H new ATOM 557 N GLN A 37 0.208 -1.535 4.075 1.00 0.00 N ATOM 558 CA GLN A 37 0.530 -1.780 5.467 1.00 0.00 C ATOM 559 C GLN A 37 -0.093 -0.690 6.349 1.00 0.00 C ATOM 560 O GLN A 37 -0.500 0.351 5.833 1.00 0.00 O ATOM 561 CB GLN A 37 2.057 -1.859 5.613 1.00 0.00 C ATOM 562 CG GLN A 37 2.685 -2.898 4.671 1.00 0.00 C ATOM 563 CD GLN A 37 2.106 -4.298 4.865 1.00 0.00 C ATOM 564 OE1 GLN A 37 2.503 -5.011 5.783 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.167 -4.699 4.004 1.00 0.00 N ATOM 0 H GLN A 37 0.976 -1.123 3.545 1.00 0.00 H new ATOM 0 HA GLN A 37 0.110 -2.729 5.800 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.489 -0.880 5.409 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.308 -2.109 6.644 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.531 -2.586 3.638 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.762 -2.929 4.837 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.864 -4.077 3.254 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.753 -5.627 4.096 1.00 0.00 H new ATOM 574 N PRO A 38 -0.192 -0.911 7.671 1.00 0.00 N ATOM 575 CA PRO A 38 -0.793 0.037 8.594 1.00 0.00 C ATOM 576 C PRO A 38 -0.129 1.417 8.558 1.00 0.00 C ATOM 577 O PRO A 38 1.067 1.546 8.816 1.00 0.00 O ATOM 578 CB PRO A 38 -0.671 -0.605 9.980 1.00 0.00 C ATOM 579 CG PRO A 38 -0.667 -2.098 9.668 1.00 0.00 C ATOM 580 CD PRO A 38 0.135 -2.146 8.370 1.00 0.00 C ATOM 0 HA PRO A 38 -1.830 0.228 8.319 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.242 -0.297 10.489 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.504 -0.330 10.627 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.196 -2.680 10.461 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.675 -2.491 9.540 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.204 -2.213 8.570 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.133 -3.018 7.774 1.00 0.00 H new ATOM 588 N GLY A 39 -0.924 2.444 8.238 1.00 0.00 N ATOM 589 CA GLY A 39 -0.510 3.835 8.263 1.00 0.00 C ATOM 590 C GLY A 39 0.158 4.321 6.979 1.00 0.00 C ATOM 591 O GLY A 39 1.181 4.999 7.061 1.00 0.00 O ATOM 0 H GLY A 39 -1.894 2.319 7.949 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.383 4.457 8.461 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.180 3.980 9.094 1.00 0.00 H new ATOM 595 N PHE A 40 -0.418 4.008 5.807 1.00 0.00 N ATOM 596 CA PHE A 40 0.060 4.513 4.522 1.00 0.00 C ATOM 597 C PHE A 40 -1.093 5.045 3.673 1.00 0.00 C ATOM 598 O PHE A 40 -2.242 4.647 3.854 1.00 0.00 O ATOM 599 CB PHE A 40 0.867 3.458 3.753 1.00 0.00 C ATOM 600 CG PHE A 40 2.244 3.218 4.333 1.00 0.00 C ATOM 601 CD1 PHE A 40 2.428 2.271 5.357 1.00 0.00 C ATOM 602 CD2 PHE A 40 3.342 3.961 3.863 1.00 0.00 C ATOM 603 CE1 PHE A 40 3.688 2.118 5.956 1.00 0.00 C ATOM 604 CE2 PHE A 40 4.588 3.850 4.502 1.00 0.00 C ATOM 605 CZ PHE A 40 4.765 2.919 5.541 1.00 0.00 C ATOM 0 H PHE A 40 -1.230 3.396 5.730 1.00 0.00 H new ATOM 0 HA PHE A 40 0.734 5.342 4.737 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.313 2.519 3.749 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.968 3.773 2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.598 1.661 5.683 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.227 4.616 3.012 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.830 1.385 6.736 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.410 4.480 4.195 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.728 2.820 6.020 1.00 0.00 H new ATOM 615 N THR A 41 -0.763 5.957 2.749 1.00 0.00 N ATOM 616 CA THR A 41 -1.697 6.598 1.837 1.00 0.00 C ATOM 617 C THR A 41 -0.999 6.938 0.518 1.00 0.00 C ATOM 618 O THR A 41 0.232 6.994 0.439 1.00 0.00 O ATOM 619 CB THR A 41 -2.328 7.837 2.495 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.467 8.252 1.769 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.352 9.015 2.591 1.00 0.00 C ATOM 0 H THR A 41 0.197 6.274 2.618 1.00 0.00 H new ATOM 0 HA THR A 41 -2.508 5.906 1.609 1.00 0.00 H new ATOM 0 HB THR A 41 -2.605 7.541 3.507 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.860 9.040 2.199 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.850 9.862 3.063 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.487 8.724 3.187 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.024 9.298 1.591 1.00 0.00 H new ATOM 629 N GLY A 42 -1.823 7.164 -0.510 1.00 0.00 N ATOM 630 CA GLY A 42 -1.418 7.399 -1.884 1.00 0.00 C ATOM 631 C GLY A 42 -1.746 6.158 -2.710 1.00 0.00 C ATOM 632 O GLY A 42 -1.869 5.063 -2.160 1.00 0.00 O ATOM 0 H GLY A 42 -2.836 7.187 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.936 8.269 -2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.350 7.613 -1.932 1.00 0.00 H new ATOM 636 N ALA A 43 -1.880 6.324 -4.031 1.00 0.00 N ATOM 637 CA ALA A 43 -2.149 5.224 -4.953 1.00 0.00 C ATOM 638 C ALA A 43 -1.095 4.122 -4.819 1.00 0.00 C ATOM 639 O ALA A 43 -1.419 2.939 -4.896 1.00 0.00 O ATOM 640 CB ALA A 43 -2.189 5.759 -6.387 1.00 0.00 C ATOM 0 H ALA A 43 -1.804 7.232 -4.489 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.116 4.787 -4.704 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.390 4.939 -7.076 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.977 6.507 -6.474 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.229 6.213 -6.633 1.00 0.00 H new ATOM 646 N ARG A 44 0.162 4.531 -4.609 1.00 0.00 N ATOM 647 CA ARG A 44 1.308 3.652 -4.452 1.00 0.00 C ATOM 648 C ARG A 44 1.647 3.388 -2.975 1.00 0.00 C ATOM 649 O ARG A 44 2.610 2.673 -2.699 1.00 0.00 O ATOM 650 CB ARG A 44 2.497 4.277 -5.192 1.00 0.00 C ATOM 651 CG ARG A 44 2.172 4.557 -6.669 1.00 0.00 C ATOM 652 CD ARG A 44 3.441 4.867 -7.467 1.00 0.00 C ATOM 653 NE ARG A 44 4.347 3.712 -7.503 1.00 0.00 N ATOM 654 CZ ARG A 44 5.543 3.694 -8.112 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.996 4.774 -8.765 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.294 2.586 -8.068 1.00 0.00 N ATOM 0 H ARG A 44 0.409 5.518 -4.543 1.00 0.00 H new ATOM 0 HA ARG A 44 1.069 2.679 -4.880 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.782 5.207 -4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.355 3.608 -5.130 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.668 3.693 -7.103 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.481 5.397 -6.739 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.172 5.152 -8.484 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.954 5.720 -7.022 1.00 0.00 H new ATOM 0 HE ARG A 44 4.045 2.860 -7.030 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.430 5.622 -8.803 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.907 4.748 -9.224 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.956 1.760 -7.573 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.204 2.568 -8.529 1.00 0.00 H new ATOM 670 N CYS A 45 0.880 3.951 -2.026 1.00 0.00 N ATOM 671 CA CYS A 45 1.100 3.812 -0.586 1.00 0.00 C ATOM 672 C CYS A 45 2.526 4.214 -0.202 1.00 0.00 C ATOM 673 O CYS A 45 3.232 3.485 0.492 1.00 0.00 O ATOM 674 CB CYS A 45 0.692 2.412 -0.123 1.00 0.00 C ATOM 675 SG CYS A 45 -1.081 2.122 -0.353 1.00 0.00 S ATOM 0 H CYS A 45 0.070 4.529 -2.250 1.00 0.00 H new ATOM 0 HA CYS A 45 0.457 4.508 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.258 1.665 -0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.948 2.287 0.929 1.00 0.00 H new ATOM 680 N THR A 46 2.929 5.397 -0.677 1.00 0.00 N ATOM 681 CA THR A 46 4.244 5.988 -0.505 1.00 0.00 C ATOM 682 C THR A 46 4.305 6.826 0.770 1.00 0.00 C ATOM 683 O THR A 46 5.303 6.774 1.486 1.00 0.00 O ATOM 684 CB THR A 46 4.547 6.875 -1.723 1.00 0.00 C ATOM 685 OG1 THR A 46 3.400 7.627 -2.072 1.00 0.00 O ATOM 686 CG2 THR A 46 4.979 6.029 -2.922 1.00 0.00 C ATOM 0 H THR A 46 2.306 5.994 -1.221 1.00 0.00 H new ATOM 0 HA THR A 46 4.984 5.192 -0.421 1.00 0.00 H new ATOM 0 HB THR A 46 5.362 7.548 -1.456 1.00 0.00 H new ATOM 0 HG1 THR A 46 2.878 7.136 -2.741 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.188 6.680 -3.771 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.878 5.467 -2.666 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.180 5.335 -3.185 1.00 0.00 H new ATOM 694 N GLU A 47 3.245 7.597 1.048 1.00 0.00 N ATOM 695 CA GLU A 47 3.218 8.534 2.161 1.00 0.00 C ATOM 696 C GLU A 47 2.699 7.854 3.423 1.00 0.00 C ATOM 697 O GLU A 47 1.829 6.993 3.341 1.00 0.00 O ATOM 698 CB GLU A 47 2.322 9.724 1.798 1.00 0.00 C ATOM 699 CG GLU A 47 2.840 10.493 0.578 1.00 0.00 C ATOM 700 CD GLU A 47 1.901 11.644 0.230 1.00 0.00 C ATOM 701 OE1 GLU A 47 0.857 11.356 -0.395 1.00 0.00 O ATOM 702 OE2 GLU A 47 2.241 12.790 0.597 1.00 0.00 O ATOM 0 H GLU A 47 2.384 7.583 0.501 1.00 0.00 H new ATOM 0 HA GLU A 47 4.231 8.885 2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.312 9.367 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.258 10.400 2.650 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.838 10.880 0.782 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.928 9.818 -0.273 1.00 0.00 H new ATOM 709 N ASN A 48 3.232 8.254 4.584 1.00 0.00 N ATOM 710 CA ASN A 48 2.811 7.768 5.892 1.00 0.00 C ATOM 711 C ASN A 48 1.630 8.591 6.408 1.00 0.00 C ATOM 712 O ASN A 48 1.518 9.773 6.086 1.00 0.00 O ATOM 713 CB ASN A 48 3.968 7.892 6.891 1.00 0.00 C ATOM 714 CG ASN A 48 5.155 7.010 6.521 1.00 0.00 C ATOM 715 OD1 ASN A 48 6.090 7.463 5.866 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.125 5.747 6.947 1.00 0.00 N ATOM 0 H ASN A 48 3.985 8.940 4.635 1.00 0.00 H new ATOM 0 HA ASN A 48 2.514 6.724 5.792 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.293 8.931 6.939 1.00 0.00 H new ATOM 0 HB3 ASN A 48 3.615 7.622 7.886 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.898 5.117 6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.329 5.410 7.489 1.00 0.00 H new ATOM 723 N VAL A 49 0.767 7.968 7.222 1.00 0.00 N ATOM 724 CA VAL A 49 -0.351 8.622 7.898 1.00 0.00 C ATOM 725 C VAL A 49 -0.484 8.068 9.322 1.00 0.00 C ATOM 726 O VAL A 49 -0.137 6.910 9.560 1.00 0.00 O ATOM 727 CB VAL A 49 -1.665 8.481 7.107 1.00 0.00 C ATOM 728 CG1 VAL A 49 -1.741 9.528 5.994 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.868 7.083 6.518 1.00 0.00 C ATOM 0 H VAL A 49 0.832 6.972 7.431 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.144 9.691 7.955 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.469 8.646 7.824 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.677 9.411 5.448 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.698 10.526 6.430 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.903 9.394 5.311 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.812 7.051 5.973 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.048 6.852 5.837 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.889 6.348 7.323 1.00 0.00 H new