USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 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 Single : A 2 HIS :FLIP no HD1:sc= -0.471 F(o=-1.1,f=-0.47) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00156) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0324) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.016 USER MOD Single : A 16 ASN : amide:sc= 0.0181 K(o=0.018,f=-0.52) USER MOD Single : A 22 MET CE :methyl 171:sc= 0 (180deg=-0.101) USER MOD Single : A 24 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0161) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.346 K(o=0.35,f=-3.7!) USER MOD Single : A 30 SER OG : rot 18:sc= 0.696 USER MOD Single : A 32 TYR OH : rot 50:sc= 0.254 USER MOD Single : A 35 LYS NZ :NH3+ -108:sc= 0.946 (180deg=-0.0209) USER MOD Single : A 37 GLN : amide:sc= 0.642 K(o=0.64,f=-0.6) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0606 USER MOD Single : A 48 ASN : amide:sc=-0.00195 K(o=-0.0019,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -11.050 -11.702 -10.636 1.00 0.00 N ATOM 15 CA HIS A 2 -10.621 -11.723 -9.245 1.00 0.00 C ATOM 16 C HIS A 2 -9.282 -10.992 -9.087 1.00 0.00 C ATOM 17 O HIS A 2 -8.673 -10.571 -10.071 1.00 0.00 O ATOM 18 CB HIS A 2 -10.549 -13.182 -8.768 1.00 0.00 C ATOM 19 CG HIS A 2 -10.604 -13.333 -7.268 1.00 0.00 C ATOM 20 ND1 HIS A 2 -9.628 -13.497 -6.315 1.00 0.00 N flip ATOM 21 CD2 HIS A 2 -11.800 -13.318 -6.565 1.00 0.00 C flip ATOM 22 CE1 HIS A 2 -10.188 -13.583 -5.044 1.00 0.00 C flip ATOM 23 NE2 HIS A 2 -11.500 -13.467 -5.263 1.00 0.00 N flip ATOM 0 HA HIS A 2 -11.341 -11.195 -8.620 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -11.373 -13.741 -9.211 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -9.626 -13.630 -9.136 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -12.789 -13.207 -6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -9.680 -13.713 -4.100 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -12.200 -13.489 -4.521 1.00 0.00 H new ATOM 31 N LEU A 3 -8.826 -10.848 -7.839 1.00 0.00 N ATOM 32 CA LEU A 3 -7.597 -10.160 -7.484 1.00 0.00 C ATOM 33 C LEU A 3 -6.449 -11.164 -7.506 1.00 0.00 C ATOM 34 O LEU A 3 -6.398 -12.062 -6.668 1.00 0.00 O ATOM 35 CB LEU A 3 -7.730 -9.549 -6.080 1.00 0.00 C ATOM 36 CG LEU A 3 -8.550 -8.251 -6.002 1.00 0.00 C ATOM 37 CD1 LEU A 3 -7.835 -7.102 -6.719 1.00 0.00 C ATOM 38 CD2 LEU A 3 -9.982 -8.405 -6.525 1.00 0.00 C ATOM 0 H LEU A 3 -9.322 -11.221 -7.029 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.401 -9.360 -8.197 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.187 -10.288 -5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.731 -9.352 -5.692 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.631 -8.011 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.438 -6.197 -6.647 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.865 -6.929 -6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.692 -7.361 -7.768 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.504 -7.452 -6.441 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.956 -8.714 -7.570 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.505 -9.159 -5.937 1.00 0.00 H new ATOM 50 N VAL A 4 -5.529 -10.995 -8.462 1.00 0.00 N ATOM 51 CA VAL A 4 -4.319 -11.800 -8.586 1.00 0.00 C ATOM 52 C VAL A 4 -3.125 -10.911 -8.266 1.00 0.00 C ATOM 53 O VAL A 4 -3.163 -9.714 -8.545 1.00 0.00 O ATOM 54 CB VAL A 4 -4.204 -12.424 -9.987 1.00 0.00 C ATOM 55 CG1 VAL A 4 -5.386 -13.365 -10.242 1.00 0.00 C ATOM 56 CG2 VAL A 4 -4.104 -11.382 -11.111 1.00 0.00 C ATOM 0 H VAL A 4 -5.611 -10.279 -9.184 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.353 -12.633 -7.884 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.270 -12.986 -10.002 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.295 -13.802 -11.237 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.386 -14.159 -9.496 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.318 -12.804 -10.176 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -4.025 -11.890 -12.072 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.994 -10.753 -11.105 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.221 -10.762 -10.955 1.00 0.00 H new ATOM 66 N LYS A 5 -2.073 -11.489 -7.676 1.00 0.00 N ATOM 67 CA LYS A 5 -0.886 -10.737 -7.308 1.00 0.00 C ATOM 68 C LYS A 5 -0.216 -10.168 -8.557 1.00 0.00 C ATOM 69 O LYS A 5 -0.006 -10.883 -9.536 1.00 0.00 O ATOM 70 CB LYS A 5 0.086 -11.606 -6.503 1.00 0.00 C ATOM 71 CG LYS A 5 -0.511 -11.938 -5.132 1.00 0.00 C ATOM 72 CD LYS A 5 0.542 -12.546 -4.203 1.00 0.00 C ATOM 73 CE LYS A 5 -0.038 -12.687 -2.794 1.00 0.00 C ATOM 74 NZ LYS A 5 0.947 -13.262 -1.863 1.00 0.00 N ATOM 0 H LYS A 5 -2.028 -12.482 -7.445 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.185 -9.905 -6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.299 -12.526 -7.047 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.034 -11.083 -6.378 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.919 -11.033 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.340 -12.636 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.854 -13.521 -4.578 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.430 -11.914 -4.180 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.357 -11.710 -2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.924 -13.321 -2.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.523 -13.345 -0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.233 -14.204 -2.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.782 -12.644 -1.816 1.00 0.00 H new ATOM 88 N CYS A 6 0.104 -8.872 -8.503 1.00 0.00 N ATOM 89 CA CYS A 6 0.778 -8.143 -9.573 1.00 0.00 C ATOM 90 C CYS A 6 2.071 -8.852 -9.989 1.00 0.00 C ATOM 91 O CYS A 6 2.815 -9.332 -9.135 1.00 0.00 O ATOM 92 CB CYS A 6 1.102 -6.723 -9.097 1.00 0.00 C ATOM 93 SG CYS A 6 -0.333 -5.723 -8.650 1.00 0.00 S ATOM 0 H CYS A 6 -0.105 -8.289 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 6 0.114 -8.103 -10.437 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.764 -6.787 -8.234 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.653 -6.209 -9.884 1.00 0.00 H new ATOM 98 N ALA A 7 2.341 -8.904 -11.301 1.00 0.00 N ATOM 99 CA ALA A 7 3.582 -9.452 -11.841 1.00 0.00 C ATOM 100 C ALA A 7 4.773 -8.610 -11.375 1.00 0.00 C ATOM 101 O ALA A 7 4.587 -7.484 -10.934 1.00 0.00 O ATOM 102 CB ALA A 7 3.501 -9.476 -13.370 1.00 0.00 C ATOM 0 H ALA A 7 1.698 -8.564 -12.016 1.00 0.00 H new ATOM 0 HA ALA A 7 3.722 -10.470 -11.478 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.426 -9.885 -13.777 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.662 -10.099 -13.680 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.357 -8.462 -13.743 1.00 0.00 H new ATOM 108 N GLU A 8 5.998 -9.139 -11.464 1.00 0.00 N ATOM 109 CA GLU A 8 7.195 -8.475 -10.958 1.00 0.00 C ATOM 110 C GLU A 8 7.465 -7.097 -11.574 1.00 0.00 C ATOM 111 O GLU A 8 8.049 -6.239 -10.917 1.00 0.00 O ATOM 112 CB GLU A 8 8.413 -9.390 -11.090 1.00 0.00 C ATOM 113 CG GLU A 8 8.753 -9.747 -12.543 1.00 0.00 C ATOM 114 CD GLU A 8 9.976 -10.655 -12.610 1.00 0.00 C ATOM 115 OE1 GLU A 8 9.777 -11.885 -12.508 1.00 0.00 O ATOM 116 OE2 GLU A 8 11.088 -10.103 -12.759 1.00 0.00 O ATOM 0 H GLU A 8 6.184 -10.046 -11.893 1.00 0.00 H new ATOM 0 HA GLU A 8 7.002 -8.279 -9.903 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.274 -8.904 -10.632 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.231 -10.308 -10.531 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.901 -10.243 -13.008 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.940 -8.836 -13.111 1.00 0.00 H new ATOM 123 N LYS A 9 7.045 -6.871 -12.822 1.00 0.00 N ATOM 124 CA LYS A 9 7.154 -5.565 -13.460 1.00 0.00 C ATOM 125 C LYS A 9 6.216 -4.550 -12.788 1.00 0.00 C ATOM 126 O LYS A 9 6.479 -3.350 -12.821 1.00 0.00 O ATOM 127 CB LYS A 9 6.836 -5.689 -14.957 1.00 0.00 C ATOM 128 CG LYS A 9 7.695 -6.731 -15.694 1.00 0.00 C ATOM 129 CD LYS A 9 9.212 -6.534 -15.546 1.00 0.00 C ATOM 130 CE LYS A 9 9.707 -5.154 -15.996 1.00 0.00 C ATOM 131 NZ LYS A 9 9.366 -4.875 -17.402 1.00 0.00 N ATOM 0 H LYS A 9 6.622 -7.587 -13.412 1.00 0.00 H new ATOM 0 HA LYS A 9 8.176 -5.203 -13.346 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.785 -5.951 -15.074 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.977 -4.717 -15.430 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.434 -7.723 -15.326 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.441 -6.707 -16.754 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.488 -6.685 -14.502 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.726 -7.300 -16.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.269 -4.386 -15.358 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.788 -5.097 -15.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.734 -3.940 -17.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.791 -5.602 -18.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.332 -4.886 -17.517 1.00 0.00 H new ATOM 145 N GLU A 10 5.127 -5.044 -12.188 1.00 0.00 N ATOM 146 CA GLU A 10 4.053 -4.275 -11.581 1.00 0.00 C ATOM 147 C GLU A 10 4.069 -4.328 -10.051 1.00 0.00 C ATOM 148 O GLU A 10 3.400 -3.504 -9.435 1.00 0.00 O ATOM 149 CB GLU A 10 2.721 -4.857 -12.054 1.00 0.00 C ATOM 150 CG GLU A 10 2.508 -4.760 -13.570 1.00 0.00 C ATOM 151 CD GLU A 10 1.180 -5.391 -13.989 1.00 0.00 C ATOM 152 OE1 GLU A 10 0.864 -6.475 -13.451 1.00 0.00 O ATOM 153 OE2 GLU A 10 0.505 -4.784 -14.848 1.00 0.00 O ATOM 0 H GLU A 10 4.970 -6.049 -12.113 1.00 0.00 H new ATOM 0 HA GLU A 10 4.187 -3.236 -11.881 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.665 -5.904 -11.755 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.908 -4.337 -11.548 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.528 -3.714 -13.875 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.328 -5.258 -14.087 1.00 0.00 H new ATOM 160 N LYS A 11 4.784 -5.269 -9.413 1.00 0.00 N ATOM 161 CA LYS A 11 4.738 -5.412 -7.958 1.00 0.00 C ATOM 162 C LYS A 11 5.244 -4.151 -7.249 1.00 0.00 C ATOM 163 O LYS A 11 4.892 -3.900 -6.099 1.00 0.00 O ATOM 164 CB LYS A 11 5.483 -6.677 -7.502 1.00 0.00 C ATOM 165 CG LYS A 11 7.008 -6.539 -7.575 1.00 0.00 C ATOM 166 CD LYS A 11 7.696 -7.819 -7.087 1.00 0.00 C ATOM 167 CE LYS A 11 9.205 -7.770 -7.352 1.00 0.00 C ATOM 168 NZ LYS A 11 9.862 -6.678 -6.613 1.00 0.00 N ATOM 0 H LYS A 11 5.396 -5.936 -9.883 1.00 0.00 H new ATOM 0 HA LYS A 11 3.694 -5.532 -7.668 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.194 -6.911 -6.477 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.171 -7.518 -8.121 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.310 -6.328 -8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.330 -5.693 -6.967 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.515 -7.949 -6.020 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.263 -8.683 -7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.654 -8.722 -7.067 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.381 -7.642 -8.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.892 -6.743 -6.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.526 -5.763 -6.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.632 -6.756 -5.602 1.00 0.00 H new ATOM 182 N THR A 12 6.064 -3.360 -7.952 1.00 0.00 N ATOM 183 CA THR A 12 6.645 -2.121 -7.464 1.00 0.00 C ATOM 184 C THR A 12 5.643 -0.964 -7.496 1.00 0.00 C ATOM 185 O THR A 12 5.902 0.071 -6.884 1.00 0.00 O ATOM 186 CB THR A 12 7.868 -1.775 -8.316 1.00 0.00 C ATOM 187 OG1 THR A 12 7.504 -1.750 -9.682 1.00 0.00 O ATOM 188 CG2 THR A 12 9.001 -2.786 -8.111 1.00 0.00 C ATOM 0 H THR A 12 6.345 -3.580 -8.907 1.00 0.00 H new ATOM 0 HA THR A 12 6.936 -2.268 -6.424 1.00 0.00 H new ATOM 0 HB THR A 12 8.227 -0.794 -8.005 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.288 -1.527 -10.225 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.853 -2.509 -8.732 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.301 -2.789 -7.063 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.656 -3.781 -8.392 1.00 0.00 H new ATOM 196 N PHE A 13 4.509 -1.131 -8.194 1.00 0.00 N ATOM 197 CA PHE A 13 3.430 -0.156 -8.280 1.00 0.00 C ATOM 198 C PHE A 13 3.007 0.349 -6.897 1.00 0.00 C ATOM 199 O PHE A 13 2.571 1.490 -6.777 1.00 0.00 O ATOM 200 CB PHE A 13 2.236 -0.782 -9.013 1.00 0.00 C ATOM 201 CG PHE A 13 1.043 0.141 -9.143 1.00 0.00 C ATOM 202 CD1 PHE A 13 1.079 1.200 -10.065 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.089 -0.044 -8.329 1.00 0.00 C ATOM 204 CE1 PHE A 13 0.031 2.137 -10.097 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.131 0.899 -8.351 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.063 1.999 -9.223 1.00 0.00 C ATOM 0 H PHE A 13 4.319 -1.979 -8.729 1.00 0.00 H new ATOM 0 HA PHE A 13 3.792 0.707 -8.839 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.555 -1.090 -10.009 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.929 -1.684 -8.483 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.910 1.294 -10.748 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.158 -0.910 -7.687 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.066 2.963 -10.792 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.983 0.778 -7.698 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.850 2.738 -9.222 1.00 0.00 H new ATOM 216 N CYS A 14 3.151 -0.486 -5.861 1.00 0.00 N ATOM 217 CA CYS A 14 2.895 -0.117 -4.478 1.00 0.00 C ATOM 218 C CYS A 14 4.113 -0.496 -3.646 1.00 0.00 C ATOM 219 O CYS A 14 4.735 -1.529 -3.892 1.00 0.00 O ATOM 220 CB CYS A 14 1.605 -0.766 -3.982 1.00 0.00 C ATOM 221 SG CYS A 14 0.132 -0.019 -4.727 1.00 0.00 S ATOM 0 H CYS A 14 3.455 -1.454 -5.971 1.00 0.00 H new ATOM 0 HA CYS A 14 2.743 0.958 -4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.625 -1.831 -4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.548 -0.674 -2.897 1.00 0.00 H new ATOM 226 N VAL A 15 4.451 0.362 -2.678 1.00 0.00 N ATOM 227 CA VAL A 15 5.645 0.243 -1.853 1.00 0.00 C ATOM 228 C VAL A 15 5.283 0.126 -0.367 1.00 0.00 C ATOM 229 O VAL A 15 4.120 -0.077 -0.018 1.00 0.00 O ATOM 230 CB VAL A 15 6.574 1.435 -2.160 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.987 1.453 -3.638 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.923 2.779 -1.815 1.00 0.00 C ATOM 0 H VAL A 15 3.884 1.177 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 15 6.180 -0.676 -2.093 1.00 0.00 H new ATOM 0 HB VAL A 15 7.456 1.300 -1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.641 2.305 -3.823 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.515 0.531 -3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.098 1.536 -4.263 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.614 3.589 -2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.011 2.902 -2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.680 2.804 -0.753 1.00 0.00 H new ATOM 242 N ASN A 16 6.298 0.242 0.502 1.00 0.00 N ATOM 243 CA ASN A 16 6.190 0.159 1.955 1.00 0.00 C ATOM 244 C ASN A 16 5.452 -1.109 2.389 1.00 0.00 C ATOM 245 O ASN A 16 4.551 -1.060 3.224 1.00 0.00 O ATOM 246 CB ASN A 16 5.567 1.441 2.526 1.00 0.00 C ATOM 247 CG ASN A 16 6.436 2.669 2.252 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.615 2.687 2.597 1.00 0.00 O ATOM 249 ND2 ASN A 16 5.862 3.705 1.639 1.00 0.00 N ATOM 0 H ASN A 16 7.256 0.403 0.191 1.00 0.00 H new ATOM 0 HA ASN A 16 7.193 0.081 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.580 1.590 2.089 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.426 1.329 3.601 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.405 4.546 1.443 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.880 3.656 1.366 1.00 0.00 H new ATOM 256 N GLY A 17 5.848 -2.248 1.807 1.00 0.00 N ATOM 257 CA GLY A 17 5.298 -3.557 2.120 1.00 0.00 C ATOM 258 C GLY A 17 3.871 -3.769 1.610 1.00 0.00 C ATOM 259 O GLY A 17 3.280 -4.804 1.915 1.00 0.00 O ATOM 0 H GLY A 17 6.575 -2.277 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.944 -4.323 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.311 -3.697 3.201 1.00 0.00 H new ATOM 263 N GLY A 18 3.303 -2.819 0.853 1.00 0.00 N ATOM 264 CA GLY A 18 1.935 -2.928 0.377 1.00 0.00 C ATOM 265 C GLY A 18 1.841 -3.957 -0.743 1.00 0.00 C ATOM 266 O GLY A 18 2.453 -3.774 -1.795 1.00 0.00 O ATOM 0 H GLY A 18 3.781 -1.966 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.279 -3.215 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.590 -1.958 0.018 1.00 0.00 H new ATOM 270 N GLU A 19 1.081 -5.036 -0.513 1.00 0.00 N ATOM 271 CA GLU A 19 1.001 -6.140 -1.460 1.00 0.00 C ATOM 272 C GLU A 19 0.040 -5.771 -2.591 1.00 0.00 C ATOM 273 O GLU A 19 -1.149 -5.560 -2.362 1.00 0.00 O ATOM 274 CB GLU A 19 0.604 -7.443 -0.753 1.00 0.00 C ATOM 275 CG GLU A 19 1.239 -8.678 -1.411 1.00 0.00 C ATOM 276 CD GLU A 19 0.974 -8.765 -2.912 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.201 -8.984 -3.270 1.00 0.00 O ATOM 278 OE2 GLU A 19 1.950 -8.605 -3.677 1.00 0.00 O ATOM 0 H GLU A 19 0.514 -5.162 0.325 1.00 0.00 H new ATOM 0 HA GLU A 19 1.983 -6.317 -1.898 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.908 -7.394 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.481 -7.545 -0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.315 -8.660 -1.239 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.855 -9.577 -0.928 1.00 0.00 H new ATOM 285 N CYS A 20 0.585 -5.686 -3.805 1.00 0.00 N ATOM 286 CA CYS A 20 -0.097 -5.254 -5.014 1.00 0.00 C ATOM 287 C CYS A 20 -0.888 -6.398 -5.641 1.00 0.00 C ATOM 288 O CYS A 20 -0.343 -7.481 -5.855 1.00 0.00 O ATOM 289 CB CYS A 20 0.968 -4.747 -6.000 1.00 0.00 C ATOM 290 SG CYS A 20 0.459 -4.123 -7.632 1.00 0.00 S ATOM 0 H CYS A 20 1.561 -5.929 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.806 -4.463 -4.771 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.519 -3.948 -5.503 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.671 -5.563 -6.168 1.00 0.00 H new ATOM 295 N PHE A 21 -2.164 -6.140 -5.951 1.00 0.00 N ATOM 296 CA PHE A 21 -3.039 -7.052 -6.674 1.00 0.00 C ATOM 297 C PHE A 21 -3.622 -6.293 -7.862 1.00 0.00 C ATOM 298 O PHE A 21 -3.584 -5.063 -7.894 1.00 0.00 O ATOM 299 CB PHE A 21 -4.173 -7.590 -5.804 1.00 0.00 C ATOM 300 CG PHE A 21 -3.737 -8.349 -4.576 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.410 -7.651 -3.404 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.670 -9.752 -4.604 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.009 -8.354 -2.257 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.319 -10.460 -3.442 1.00 0.00 C ATOM 305 CZ PHE A 21 -2.987 -9.760 -2.267 1.00 0.00 C ATOM 0 H PHE A 21 -2.623 -5.265 -5.696 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.454 -7.914 -6.995 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.798 -6.753 -5.491 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.797 -8.244 -6.413 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.467 -6.573 -3.384 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.888 -10.286 -5.517 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.718 -7.815 -1.367 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.304 -11.540 -3.451 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.715 -10.302 -1.373 1.00 0.00 H new ATOM 315 N MET A 22 -4.155 -7.033 -8.839 1.00 0.00 N ATOM 316 CA MET A 22 -4.670 -6.483 -10.080 1.00 0.00 C ATOM 317 C MET A 22 -5.919 -7.250 -10.506 1.00 0.00 C ATOM 318 O MET A 22 -5.993 -8.466 -10.326 1.00 0.00 O ATOM 319 CB MET A 22 -3.565 -6.539 -11.137 1.00 0.00 C ATOM 320 CG MET A 22 -3.952 -5.825 -12.435 1.00 0.00 C ATOM 321 SD MET A 22 -2.598 -5.663 -13.627 1.00 0.00 S ATOM 322 CE MET A 22 -2.292 -7.402 -14.029 1.00 0.00 C ATOM 0 H MET A 22 -4.238 -8.048 -8.781 1.00 0.00 H new ATOM 0 HA MET A 22 -4.963 -5.441 -9.949 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.659 -6.086 -10.734 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.330 -7.581 -11.356 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.771 -6.369 -12.905 1.00 0.00 H new ATOM 0 HG3 MET A 22 -4.327 -4.831 -12.191 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.598 -7.465 -14.867 1.00 0.00 H new ATOM 0 HE2 MET A 22 -1.863 -7.906 -13.163 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.232 -7.884 -14.300 1.00 0.00 H new ATOM 332 N VAL A 23 -6.895 -6.527 -11.069 1.00 0.00 N ATOM 333 CA VAL A 23 -8.120 -7.093 -11.608 1.00 0.00 C ATOM 334 C VAL A 23 -7.858 -7.430 -13.075 1.00 0.00 C ATOM 335 O VAL A 23 -7.920 -6.549 -13.932 1.00 0.00 O ATOM 336 CB VAL A 23 -9.286 -6.101 -11.438 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.586 -6.710 -11.981 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.493 -5.739 -9.962 1.00 0.00 C ATOM 0 H VAL A 23 -6.846 -5.512 -11.160 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.407 -7.999 -11.074 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.034 -5.199 -11.996 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.402 -5.998 -11.854 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.466 -6.940 -13.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.815 -7.625 -11.435 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.322 -5.037 -9.872 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.718 -6.642 -9.394 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.586 -5.280 -9.569 1.00 0.00 H new ATOM 348 N LYS A 24 -7.561 -8.704 -13.363 1.00 0.00 N ATOM 349 CA LYS A 24 -7.184 -9.181 -14.693 1.00 0.00 C ATOM 350 C LYS A 24 -8.379 -9.365 -15.642 1.00 0.00 C ATOM 351 O LYS A 24 -8.420 -10.300 -16.439 1.00 0.00 O ATOM 352 CB LYS A 24 -6.290 -10.430 -14.569 1.00 0.00 C ATOM 353 CG LYS A 24 -6.977 -11.758 -14.197 1.00 0.00 C ATOM 354 CD LYS A 24 -7.752 -11.730 -12.875 1.00 0.00 C ATOM 355 CE LYS A 24 -8.242 -13.129 -12.489 1.00 0.00 C ATOM 356 NZ LYS A 24 -9.264 -13.630 -13.423 1.00 0.00 N ATOM 0 H LYS A 24 -7.577 -9.444 -12.661 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.596 -8.400 -15.175 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.775 -10.572 -15.519 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.526 -10.224 -13.820 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.662 -12.034 -14.998 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.220 -12.540 -14.142 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -7.114 -11.335 -12.085 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.604 -11.056 -12.964 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.397 -13.818 -12.472 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.653 -13.104 -11.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.606 -14.557 -13.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.059 -12.961 -13.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.850 -13.727 -14.372 1.00 0.00 H new ATOM 370 N ASP A 25 -9.347 -8.449 -15.572 1.00 0.00 N ATOM 371 CA ASP A 25 -10.536 -8.445 -16.409 1.00 0.00 C ATOM 372 C ASP A 25 -10.210 -7.867 -17.789 1.00 0.00 C ATOM 373 O ASP A 25 -9.282 -7.074 -17.941 1.00 0.00 O ATOM 374 CB ASP A 25 -11.636 -7.641 -15.706 1.00 0.00 C ATOM 375 CG ASP A 25 -12.900 -7.506 -16.550 1.00 0.00 C ATOM 376 OD1 ASP A 25 -13.460 -8.561 -16.919 1.00 0.00 O ATOM 377 OD2 ASP A 25 -13.280 -6.347 -16.821 1.00 0.00 O ATOM 0 H ASP A 25 -9.319 -7.671 -14.912 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.891 -9.464 -16.560 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.885 -8.124 -14.761 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.257 -6.648 -15.466 1.00 0.00 H new ATOM 382 N LEU A 26 -10.989 -8.277 -18.794 1.00 0.00 N ATOM 383 CA LEU A 26 -10.841 -7.849 -20.176 1.00 0.00 C ATOM 384 C LEU A 26 -11.146 -6.357 -20.343 1.00 0.00 C ATOM 385 O LEU A 26 -10.469 -5.678 -21.112 1.00 0.00 O ATOM 386 CB LEU A 26 -11.772 -8.707 -21.048 1.00 0.00 C ATOM 387 CG LEU A 26 -11.752 -8.362 -22.547 1.00 0.00 C ATOM 388 CD1 LEU A 26 -10.360 -8.544 -23.164 1.00 0.00 C ATOM 389 CD2 LEU A 26 -12.749 -9.267 -23.280 1.00 0.00 C ATOM 0 H LEU A 26 -11.758 -8.933 -18.659 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.806 -7.988 -20.489 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.496 -9.755 -20.927 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.792 -8.601 -20.679 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.027 -7.313 -22.653 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.395 -8.289 -24.223 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.649 -7.892 -22.657 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.045 -9.581 -23.051 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.742 -9.030 -24.344 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.465 -10.310 -23.139 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.750 -9.106 -22.879 1.00 0.00 H new ATOM 401 N SER A 27 -12.147 -5.839 -19.619 1.00 0.00 N ATOM 402 CA SER A 27 -12.619 -4.468 -19.770 1.00 0.00 C ATOM 403 C SER A 27 -11.876 -3.470 -18.875 1.00 0.00 C ATOM 404 O SER A 27 -12.498 -2.579 -18.299 1.00 0.00 O ATOM 405 CB SER A 27 -14.128 -4.433 -19.500 1.00 0.00 C ATOM 406 OG SER A 27 -14.791 -5.403 -20.285 1.00 0.00 O ATOM 0 H SER A 27 -12.652 -6.369 -18.908 1.00 0.00 H new ATOM 0 HA SER A 27 -12.411 -4.153 -20.792 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.319 -4.619 -18.443 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.522 -3.442 -19.726 1.00 0.00 H new ATOM 0 HG SER A 27 -15.753 -5.371 -20.101 1.00 0.00 H new ATOM 412 N ASN A 28 -10.548 -3.603 -18.774 1.00 0.00 N ATOM 413 CA ASN A 28 -9.679 -2.673 -18.062 1.00 0.00 C ATOM 414 C ASN A 28 -8.215 -3.043 -18.321 1.00 0.00 C ATOM 415 O ASN A 28 -7.910 -4.226 -18.459 1.00 0.00 O ATOM 416 CB ASN A 28 -9.995 -2.591 -16.557 1.00 0.00 C ATOM 417 CG ASN A 28 -10.163 -3.931 -15.839 1.00 0.00 C ATOM 418 OD1 ASN A 28 -11.176 -4.150 -15.179 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.175 -4.819 -15.935 1.00 0.00 N ATOM 0 H ASN A 28 -10.041 -4.380 -19.197 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.866 -1.672 -18.450 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.196 -2.035 -16.067 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.910 -2.014 -16.428 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.245 -5.714 -15.452 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.348 -4.604 -16.492 1.00 0.00 H new ATOM 426 N PRO A 29 -7.301 -2.060 -18.393 1.00 0.00 N ATOM 427 CA PRO A 29 -5.900 -2.311 -18.685 1.00 0.00 C ATOM 428 C PRO A 29 -5.199 -2.999 -17.511 1.00 0.00 C ATOM 429 O PRO A 29 -4.638 -4.079 -17.686 1.00 0.00 O ATOM 430 CB PRO A 29 -5.294 -0.941 -19.013 1.00 0.00 C ATOM 431 CG PRO A 29 -6.194 0.052 -18.277 1.00 0.00 C ATOM 432 CD PRO A 29 -7.561 -0.632 -18.290 1.00 0.00 C ATOM 0 HA PRO A 29 -5.776 -2.997 -19.523 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.261 -0.870 -18.673 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.289 -0.754 -20.087 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -5.845 0.233 -17.260 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.223 1.018 -18.781 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.119 -0.403 -17.382 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.162 -0.284 -19.130 1.00 0.00 H new ATOM 440 N SER A 30 -5.220 -2.375 -16.326 1.00 0.00 N ATOM 441 CA SER A 30 -4.520 -2.827 -15.132 1.00 0.00 C ATOM 442 C SER A 30 -5.091 -2.081 -13.924 1.00 0.00 C ATOM 443 O SER A 30 -4.404 -1.261 -13.318 1.00 0.00 O ATOM 444 CB SER A 30 -3.008 -2.568 -15.265 1.00 0.00 C ATOM 445 OG SER A 30 -2.391 -3.457 -16.172 1.00 0.00 O ATOM 0 H SER A 30 -5.744 -1.513 -16.174 1.00 0.00 H new ATOM 0 HA SER A 30 -4.662 -3.900 -15.002 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.845 -1.543 -15.597 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.537 -2.665 -14.287 1.00 0.00 H new ATOM 0 HG SER A 30 -3.073 -3.865 -16.745 1.00 0.00 H new ATOM 451 N ARG A 31 -6.352 -2.362 -13.571 1.00 0.00 N ATOM 452 CA ARG A 31 -6.970 -1.799 -12.377 1.00 0.00 C ATOM 453 C ARG A 31 -6.337 -2.444 -11.146 1.00 0.00 C ATOM 454 O ARG A 31 -6.589 -3.614 -10.861 1.00 0.00 O ATOM 455 CB ARG A 31 -8.490 -2.011 -12.398 1.00 0.00 C ATOM 456 CG ARG A 31 -9.191 -0.849 -13.114 1.00 0.00 C ATOM 457 CD ARG A 31 -10.695 -1.098 -13.252 1.00 0.00 C ATOM 458 NE ARG A 31 -11.316 -1.400 -11.953 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.010 -2.505 -11.624 1.00 0.00 C ATOM 460 NH1 ARG A 31 -12.254 -3.485 -12.507 1.00 0.00 N ATOM 461 NH2 ARG A 31 -12.471 -2.632 -10.373 1.00 0.00 N ATOM 0 H ARG A 31 -6.963 -2.981 -14.104 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.797 -0.723 -12.347 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.724 -2.949 -12.901 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.864 -2.095 -11.378 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.024 0.075 -12.560 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.752 -0.712 -14.102 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.171 -0.220 -13.688 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.865 -1.927 -13.939 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.209 -0.696 -11.223 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.910 -3.407 -13.464 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.784 -4.308 -12.221 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.294 -1.898 -9.687 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.999 -3.463 -10.106 1.00 0.00 H new ATOM 475 N TYR A 32 -5.512 -1.672 -10.431 1.00 0.00 N ATOM 476 CA TYR A 32 -4.760 -2.134 -9.277 1.00 0.00 C ATOM 477 C TYR A 32 -5.553 -1.955 -7.984 1.00 0.00 C ATOM 478 O TYR A 32 -6.420 -1.089 -7.882 1.00 0.00 O ATOM 479 CB TYR A 32 -3.444 -1.360 -9.181 1.00 0.00 C ATOM 480 CG TYR A 32 -2.480 -1.600 -10.325 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.884 -2.864 -10.482 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.167 -0.564 -11.224 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.934 -3.075 -11.495 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.202 -0.768 -12.224 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.575 -2.019 -12.350 1.00 0.00 C ATOM 486 OH TYR A 32 0.379 -2.209 -13.304 1.00 0.00 O ATOM 0 H TYR A 32 -5.350 -0.689 -10.649 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.560 -3.198 -9.407 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.668 -0.295 -9.131 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.950 -1.626 -8.246 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.157 -3.674 -9.822 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.669 0.389 -11.145 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.480 -4.047 -11.617 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.942 0.037 -12.896 1.00 0.00 H new ATOM 0 HH TYR A 32 0.178 -3.024 -13.810 1.00 0.00 H new ATOM 496 N LEU A 33 -5.222 -2.791 -6.996 1.00 0.00 N ATOM 497 CA LEU A 33 -5.749 -2.751 -5.642 1.00 0.00 C ATOM 498 C LEU A 33 -4.625 -3.268 -4.752 1.00 0.00 C ATOM 499 O LEU A 33 -4.242 -4.430 -4.867 1.00 0.00 O ATOM 500 CB LEU A 33 -7.021 -3.607 -5.547 1.00 0.00 C ATOM 501 CG LEU A 33 -7.772 -3.482 -4.206 1.00 0.00 C ATOM 502 CD1 LEU A 33 -9.199 -4.021 -4.374 1.00 0.00 C ATOM 503 CD2 LEU A 33 -7.103 -4.254 -3.059 1.00 0.00 C ATOM 0 H LEU A 33 -4.549 -3.545 -7.131 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.044 -1.749 -5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.696 -3.325 -6.355 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.754 -4.652 -5.704 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.764 -2.424 -3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.734 -3.935 -3.428 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.718 -3.444 -5.139 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.159 -5.068 -4.674 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.683 -4.123 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.058 -5.313 -3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.093 -3.874 -2.905 1.00 0.00 H new ATOM 515 N CYS A 34 -4.084 -2.407 -3.885 1.00 0.00 N ATOM 516 CA CYS A 34 -2.950 -2.738 -3.039 1.00 0.00 C ATOM 517 C CYS A 34 -3.390 -2.835 -1.585 1.00 0.00 C ATOM 518 O CYS A 34 -3.930 -1.875 -1.037 1.00 0.00 O ATOM 519 CB CYS A 34 -1.856 -1.684 -3.203 1.00 0.00 C ATOM 520 SG CYS A 34 -1.186 -1.570 -4.876 1.00 0.00 S ATOM 0 H CYS A 34 -4.428 -1.456 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.549 -3.706 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.257 -0.712 -2.917 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.043 -1.909 -2.512 1.00 0.00 H new ATOM 525 N LYS A 35 -3.153 -3.995 -0.963 1.00 0.00 N ATOM 526 CA LYS A 35 -3.409 -4.204 0.451 1.00 0.00 C ATOM 527 C LYS A 35 -2.199 -3.633 1.189 1.00 0.00 C ATOM 528 O LYS A 35 -1.229 -4.340 1.465 1.00 0.00 O ATOM 529 CB LYS A 35 -3.668 -5.689 0.740 1.00 0.00 C ATOM 530 CG LYS A 35 -4.923 -6.159 -0.011 1.00 0.00 C ATOM 531 CD LYS A 35 -5.318 -7.584 0.392 1.00 0.00 C ATOM 532 CE LYS A 35 -6.564 -8.057 -0.367 1.00 0.00 C ATOM 533 NZ LYS A 35 -6.322 -8.196 -1.815 1.00 0.00 N ATOM 0 H LYS A 35 -2.776 -4.816 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.311 -3.696 0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.807 -6.283 0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.796 -5.843 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.749 -5.479 0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.741 -6.121 -1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.489 -8.263 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.508 -7.621 1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.890 -9.015 0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.376 -7.349 -0.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.810 -7.431 -2.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.301 -8.140 -2.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.684 -9.115 -2.141 1.00 0.00 H new ATOM 547 N CYS A 36 -2.267 -2.325 1.467 1.00 0.00 N ATOM 548 CA CYS A 36 -1.185 -1.558 2.059 1.00 0.00 C ATOM 549 C CYS A 36 -1.071 -1.783 3.561 1.00 0.00 C ATOM 550 O CYS A 36 -2.032 -2.180 4.218 1.00 0.00 O ATOM 551 CB CYS A 36 -1.321 -0.079 1.699 1.00 0.00 C ATOM 552 SG CYS A 36 -1.330 0.175 -0.093 1.00 0.00 S ATOM 0 H CYS A 36 -3.099 -1.766 1.279 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.248 -1.919 1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.242 0.317 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.497 0.481 2.142 1.00 0.00 H new ATOM 557 N GLN A 37 0.129 -1.528 4.091 1.00 0.00 N ATOM 558 CA GLN A 37 0.442 -1.726 5.493 1.00 0.00 C ATOM 559 C GLN A 37 -0.221 -0.628 6.334 1.00 0.00 C ATOM 560 O GLN A 37 -0.542 0.435 5.801 1.00 0.00 O ATOM 561 CB GLN A 37 1.968 -1.727 5.675 1.00 0.00 C ATOM 562 CG GLN A 37 2.639 -2.898 4.942 1.00 0.00 C ATOM 563 CD GLN A 37 2.203 -4.265 5.470 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.888 -4.413 6.649 1.00 0.00 O ATOM 565 NE2 GLN A 37 2.181 -5.273 4.596 1.00 0.00 N ATOM 0 H GLN A 37 0.914 -1.174 3.544 1.00 0.00 H new ATOM 0 HA GLN A 37 0.053 -2.686 5.831 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.377 -0.787 5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.205 -1.782 6.737 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.406 -2.835 3.879 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.721 -2.807 5.037 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.449 -5.112 3.625 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.896 -6.204 4.899 1.00 0.00 H new ATOM 574 N PRO A 38 -0.434 -0.863 7.641 1.00 0.00 N ATOM 575 CA PRO A 38 -0.977 0.128 8.556 1.00 0.00 C ATOM 576 C PRO A 38 -0.208 1.451 8.509 1.00 0.00 C ATOM 577 O PRO A 38 1.007 1.471 8.704 1.00 0.00 O ATOM 578 CB PRO A 38 -0.895 -0.511 9.948 1.00 0.00 C ATOM 579 CG PRO A 38 -0.988 -2.004 9.648 1.00 0.00 C ATOM 580 CD PRO A 38 -0.224 -2.127 8.332 1.00 0.00 C ATOM 0 HA PRO A 38 -2.000 0.386 8.283 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.037 -0.258 10.453 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.708 -0.178 10.593 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.536 -2.605 10.437 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.022 -2.334 9.549 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.837 -2.306 8.509 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.594 -2.964 7.740 1.00 0.00 H new ATOM 588 N GLY A 39 -0.921 2.552 8.248 1.00 0.00 N ATOM 589 CA GLY A 39 -0.375 3.893 8.278 1.00 0.00 C ATOM 590 C GLY A 39 0.289 4.305 6.968 1.00 0.00 C ATOM 591 O GLY A 39 1.401 4.827 7.005 1.00 0.00 O ATOM 0 H GLY A 39 -1.912 2.524 8.007 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.174 4.598 8.509 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.355 3.962 9.085 1.00 0.00 H new ATOM 595 N PHE A 40 -0.380 4.088 5.824 1.00 0.00 N ATOM 596 CA PHE A 40 0.086 4.542 4.517 1.00 0.00 C ATOM 597 C PHE A 40 -1.088 5.042 3.683 1.00 0.00 C ATOM 598 O PHE A 40 -2.209 4.557 3.826 1.00 0.00 O ATOM 599 CB PHE A 40 0.874 3.458 3.771 1.00 0.00 C ATOM 600 CG PHE A 40 2.256 3.252 4.350 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.332 4.024 3.875 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.463 2.329 5.389 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.560 4.002 4.556 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.699 2.288 6.055 1.00 0.00 C ATOM 605 CZ PHE A 40 4.742 3.141 5.652 1.00 0.00 C ATOM 0 H PHE A 40 -1.268 3.587 5.787 1.00 0.00 H new ATOM 0 HA PHE A 40 0.776 5.369 4.683 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.322 2.519 3.811 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.960 3.733 2.720 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.214 4.631 2.990 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.672 1.651 5.675 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.365 4.647 4.237 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.848 1.602 6.876 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.682 3.134 6.184 1.00 0.00 H new ATOM 615 N THR A 41 -0.810 6.022 2.815 1.00 0.00 N ATOM 616 CA THR A 41 -1.771 6.619 1.903 1.00 0.00 C ATOM 617 C THR A 41 -1.072 7.028 0.603 1.00 0.00 C ATOM 618 O THR A 41 0.157 7.006 0.502 1.00 0.00 O ATOM 619 CB THR A 41 -2.512 7.782 2.584 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.628 8.160 1.805 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.618 9.006 2.808 1.00 0.00 C ATOM 0 H THR A 41 0.122 6.429 2.732 1.00 0.00 H new ATOM 0 HA THR A 41 -2.532 5.886 1.638 1.00 0.00 H new ATOM 0 HB THR A 41 -2.830 7.424 3.563 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.098 8.900 2.244 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.195 9.794 3.292 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.776 8.730 3.443 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.246 9.365 1.849 1.00 0.00 H new ATOM 629 N GLY A 42 -1.890 7.399 -0.386 1.00 0.00 N ATOM 630 CA GLY A 42 -1.473 7.716 -1.740 1.00 0.00 C ATOM 631 C GLY A 42 -1.739 6.496 -2.620 1.00 0.00 C ATOM 632 O GLY A 42 -1.856 5.379 -2.115 1.00 0.00 O ATOM 0 H GLY A 42 -2.897 7.488 -0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.021 8.581 -2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.415 7.976 -1.761 1.00 0.00 H new ATOM 636 N ALA A 43 -1.837 6.708 -3.938 1.00 0.00 N ATOM 637 CA ALA A 43 -2.136 5.656 -4.906 1.00 0.00 C ATOM 638 C ALA A 43 -1.170 4.474 -4.778 1.00 0.00 C ATOM 639 O ALA A 43 -1.584 3.322 -4.887 1.00 0.00 O ATOM 640 CB ALA A 43 -2.089 6.239 -6.321 1.00 0.00 C ATOM 0 H ALA A 43 -1.709 7.626 -4.363 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.137 5.275 -4.701 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.312 5.455 -7.045 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.827 7.036 -6.411 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.095 6.641 -6.516 1.00 0.00 H new ATOM 646 N ARG A 44 0.111 4.777 -4.542 1.00 0.00 N ATOM 647 CA ARG A 44 1.185 3.803 -4.426 1.00 0.00 C ATOM 648 C ARG A 44 1.549 3.506 -2.961 1.00 0.00 C ATOM 649 O ARG A 44 2.519 2.789 -2.717 1.00 0.00 O ATOM 650 CB ARG A 44 2.395 4.330 -5.208 1.00 0.00 C ATOM 651 CG ARG A 44 2.047 4.602 -6.680 1.00 0.00 C ATOM 652 CD ARG A 44 3.303 4.911 -7.501 1.00 0.00 C ATOM 653 NE ARG A 44 4.226 3.769 -7.527 1.00 0.00 N ATOM 654 CZ ARG A 44 5.415 3.766 -8.149 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.842 4.848 -8.817 1.00 0.00 N ATOM 656 NH2 ARG A 44 6.185 2.672 -8.105 1.00 0.00 N ATOM 0 H ARG A 44 0.432 5.738 -4.424 1.00 0.00 H new ATOM 0 HA ARG A 44 0.853 2.854 -4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.756 5.248 -4.744 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.207 3.605 -5.154 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.538 3.735 -7.102 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.353 5.440 -6.743 1.00 0.00 H new ATOM 0 HD2 ARG A 44 3.017 5.172 -8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.809 5.779 -7.080 1.00 0.00 H new ATOM 0 HE ARG A 44 3.944 2.919 -7.038 1.00 0.00 H new ATOM 0 HH11 ARG A 44 5.261 5.685 -8.856 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.748 4.833 -9.286 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.867 1.845 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.089 2.666 -8.577 1.00 0.00 H new ATOM 670 N CYS A 45 0.794 4.042 -1.987 1.00 0.00 N ATOM 671 CA CYS A 45 1.046 3.873 -0.555 1.00 0.00 C ATOM 672 C CYS A 45 2.481 4.262 -0.194 1.00 0.00 C ATOM 673 O CYS A 45 3.177 3.545 0.521 1.00 0.00 O ATOM 674 CB CYS A 45 0.645 2.466 -0.112 1.00 0.00 C ATOM 675 SG CYS A 45 -1.134 2.191 -0.307 1.00 0.00 S ATOM 0 H CYS A 45 -0.026 4.617 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 45 0.417 4.561 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.195 1.729 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.925 2.318 0.931 1.00 0.00 H new ATOM 680 N THR A 46 2.903 5.420 -0.712 1.00 0.00 N ATOM 681 CA THR A 46 4.220 6.010 -0.542 1.00 0.00 C ATOM 682 C THR A 46 4.274 6.878 0.713 1.00 0.00 C ATOM 683 O THR A 46 5.297 6.900 1.396 1.00 0.00 O ATOM 684 CB THR A 46 4.533 6.870 -1.777 1.00 0.00 C ATOM 685 OG1 THR A 46 3.393 7.627 -2.140 1.00 0.00 O ATOM 686 CG2 THR A 46 4.957 6.002 -2.962 1.00 0.00 C ATOM 0 H THR A 46 2.295 5.997 -1.293 1.00 0.00 H new ATOM 0 HA THR A 46 4.956 5.214 -0.433 1.00 0.00 H new ATOM 0 HB THR A 46 5.356 7.537 -1.520 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.600 8.174 -2.926 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.172 6.638 -3.821 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.850 5.436 -2.697 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.152 5.312 -3.214 1.00 0.00 H new ATOM 694 N GLU A 47 3.180 7.588 1.017 1.00 0.00 N ATOM 695 CA GLU A 47 3.134 8.547 2.107 1.00 0.00 C ATOM 696 C GLU A 47 2.713 7.865 3.403 1.00 0.00 C ATOM 697 O GLU A 47 1.576 7.414 3.515 1.00 0.00 O ATOM 698 CB GLU A 47 2.143 9.665 1.757 1.00 0.00 C ATOM 699 CG GLU A 47 2.524 10.409 0.472 1.00 0.00 C ATOM 700 CD GLU A 47 1.480 11.468 0.133 1.00 0.00 C ATOM 701 OE1 GLU A 47 0.432 11.074 -0.425 1.00 0.00 O ATOM 702 OE2 GLU A 47 1.744 12.650 0.442 1.00 0.00 O ATOM 0 H GLU A 47 2.301 7.506 0.505 1.00 0.00 H new ATOM 0 HA GLU A 47 4.128 8.970 2.250 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.146 9.239 1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.095 10.375 2.583 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.500 10.879 0.594 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.612 9.701 -0.352 1.00 0.00 H new ATOM 709 N ASN A 48 3.621 7.802 4.383 1.00 0.00 N ATOM 710 CA ASN A 48 3.316 7.279 5.707 1.00 0.00 C ATOM 711 C ASN A 48 2.386 8.250 6.439 1.00 0.00 C ATOM 712 O ASN A 48 2.510 9.463 6.269 1.00 0.00 O ATOM 713 CB ASN A 48 4.609 7.046 6.499 1.00 0.00 C ATOM 714 CG ASN A 48 5.366 8.345 6.770 1.00 0.00 C ATOM 715 OD1 ASN A 48 6.057 8.853 5.890 1.00 0.00 O ATOM 716 ND2 ASN A 48 5.239 8.886 7.984 1.00 0.00 N ATOM 0 H ASN A 48 4.586 8.114 4.274 1.00 0.00 H new ATOM 0 HA ASN A 48 2.809 6.319 5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.370 6.563 7.447 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.253 6.362 5.946 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.726 9.754 8.209 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.655 8.432 8.686 1.00 0.00 H new ATOM 723 N VAL A 49 1.461 7.721 7.251 1.00 0.00 N ATOM 724 CA VAL A 49 0.527 8.510 8.047 1.00 0.00 C ATOM 725 C VAL A 49 0.297 7.859 9.417 1.00 0.00 C ATOM 726 O VAL A 49 0.342 6.635 9.526 1.00 0.00 O ATOM 727 CB VAL A 49 -0.814 8.710 7.318 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.718 9.822 6.267 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.352 7.431 6.666 1.00 0.00 C ATOM 0 H VAL A 49 1.343 6.715 7.371 1.00 0.00 H new ATOM 0 HA VAL A 49 0.975 9.493 8.195 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.523 9.001 8.093 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.682 9.938 5.771 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.445 10.759 6.753 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.041 9.561 5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.299 7.646 6.171 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.633 7.067 5.932 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.507 6.670 7.431 1.00 0.00 H new