USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 1 CYS N :NH3+ -111:sc= 0.0842 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -36:sc= 0.69 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0248 X(o=-0.025,f=-0.051) USER MOD Single : A 17 THR OG1 : rot 140:sc= -0.0312 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0763 X(o=-0.076,f=-0.076) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.211 3.466 7.582 1.00 0.00 N ATOM 2 CA CYS A 1 -3.304 4.427 6.900 1.00 0.00 C ATOM 3 C CYS A 1 -3.744 5.851 7.109 1.00 0.00 C ATOM 4 O CYS A 1 -4.829 6.124 7.622 1.00 0.00 O ATOM 5 CB CYS A 1 -3.141 4.066 5.387 1.00 0.00 C ATOM 6 SG CYS A 1 -4.668 4.020 4.372 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.711 3.023 8.379 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.049 3.971 7.936 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.508 2.731 6.908 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.318 4.342 7.357 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.458 4.787 4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.661 3.089 5.322 1.00 0.00 H new ATOM 13 N THR A 2 -2.883 6.806 6.673 1.00 0.00 N ATOM 14 CA THR A 2 -3.138 8.232 6.710 1.00 0.00 C ATOM 15 C THR A 2 -2.479 8.825 5.477 1.00 0.00 C ATOM 16 O THR A 2 -2.941 9.838 4.955 1.00 0.00 O ATOM 17 CB THR A 2 -2.708 8.880 8.042 1.00 0.00 C ATOM 18 OG1 THR A 2 -3.130 10.237 8.160 1.00 0.00 O ATOM 19 CG2 THR A 2 -1.189 8.765 8.308 1.00 0.00 C ATOM 0 H THR A 2 -1.971 6.577 6.278 1.00 0.00 H new ATOM 0 HA THR A 2 -4.207 8.441 6.679 1.00 0.00 H new ATOM 0 HB THR A 2 -3.222 8.303 8.810 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.833 10.598 9.021 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.949 9.239 9.260 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.905 7.713 8.345 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.641 9.261 7.507 1.00 0.00 H new ATOM 27 N THR A 3 -1.372 8.195 4.994 1.00 0.00 N ATOM 28 CA THR A 3 -0.584 8.626 3.852 1.00 0.00 C ATOM 29 C THR A 3 -0.463 7.445 2.912 1.00 0.00 C ATOM 30 O THR A 3 -0.732 6.303 3.280 1.00 0.00 O ATOM 31 CB THR A 3 0.800 9.185 4.234 1.00 0.00 C ATOM 32 OG1 THR A 3 1.494 8.353 5.163 1.00 0.00 O ATOM 33 CG2 THR A 3 0.626 10.590 4.850 1.00 0.00 C ATOM 0 H THR A 3 -1.008 7.343 5.420 1.00 0.00 H new ATOM 0 HA THR A 3 -1.093 9.460 3.369 1.00 0.00 H new ATOM 0 HB THR A 3 1.396 9.226 3.323 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.365 8.751 5.371 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.602 10.991 5.123 1.00 0.00 H new ATOM 0 HG22 THR A 3 0.153 11.250 4.123 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.000 10.522 5.740 1.00 0.00 H new ATOM 41 N SER A 4 0.008 7.733 1.662 1.00 0.00 N ATOM 42 CA SER A 4 0.284 6.844 0.539 1.00 0.00 C ATOM 43 C SER A 4 1.505 5.964 0.782 1.00 0.00 C ATOM 44 O SER A 4 1.555 4.829 0.319 1.00 0.00 O ATOM 45 CB SER A 4 0.476 7.690 -0.762 1.00 0.00 C ATOM 46 OG SER A 4 0.509 6.915 -1.959 1.00 0.00 O ATOM 0 H SER A 4 0.219 8.699 1.412 1.00 0.00 H new ATOM 0 HA SER A 4 -0.571 6.177 0.426 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.334 8.416 -0.834 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.405 8.255 -0.682 1.00 0.00 H new ATOM 0 HG SER A 4 0.630 7.508 -2.730 1.00 0.00 H new ATOM 52 N LYS A 5 2.499 6.495 1.553 1.00 0.00 N ATOM 53 CA LYS A 5 3.757 5.865 1.927 1.00 0.00 C ATOM 54 C LYS A 5 3.672 5.110 3.245 1.00 0.00 C ATOM 55 O LYS A 5 4.685 4.681 3.795 1.00 0.00 O ATOM 56 CB LYS A 5 4.926 6.878 1.936 1.00 0.00 C ATOM 57 CG LYS A 5 4.736 8.050 2.909 1.00 0.00 C ATOM 58 CD LYS A 5 5.812 9.142 2.790 1.00 0.00 C ATOM 59 CE LYS A 5 7.218 8.674 3.195 1.00 0.00 C ATOM 60 NZ LYS A 5 8.191 9.788 3.109 1.00 0.00 N ATOM 0 H LYS A 5 2.417 7.434 1.943 1.00 0.00 H new ATOM 0 HA LYS A 5 3.963 5.123 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.845 6.352 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.056 7.274 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.758 8.498 2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.734 7.666 3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.841 9.500 1.761 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.527 9.989 3.414 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.196 8.282 4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.535 7.858 2.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.134 9.448 3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.226 10.144 2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.898 10.555 3.747 1.00 0.00 H new ATOM 74 N GLU A 6 2.422 4.903 3.744 1.00 0.00 N ATOM 75 CA GLU A 6 2.050 4.052 4.859 1.00 0.00 C ATOM 76 C GLU A 6 1.252 2.880 4.298 1.00 0.00 C ATOM 77 O GLU A 6 0.704 2.061 5.032 1.00 0.00 O ATOM 78 CB GLU A 6 1.269 4.858 5.935 1.00 0.00 C ATOM 79 CG GLU A 6 1.174 4.180 7.316 1.00 0.00 C ATOM 80 CD GLU A 6 0.654 5.174 8.354 1.00 0.00 C ATOM 81 OE1 GLU A 6 1.338 6.210 8.575 1.00 0.00 O ATOM 82 OE2 GLU A 6 -0.426 4.911 8.947 1.00 0.00 O ATOM 0 H GLU A 6 1.610 5.366 3.336 1.00 0.00 H new ATOM 0 HA GLU A 6 2.933 3.666 5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.747 5.830 6.057 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.260 5.042 5.567 1.00 0.00 H new ATOM 0 HG2 GLU A 6 0.509 3.318 7.262 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.154 3.809 7.616 1.00 0.00 H new ATOM 89 N CYS A 7 1.216 2.777 2.937 1.00 0.00 N ATOM 90 CA CYS A 7 0.688 1.676 2.156 1.00 0.00 C ATOM 91 C CYS A 7 1.786 1.194 1.237 1.00 0.00 C ATOM 92 O CYS A 7 1.529 0.481 0.272 1.00 0.00 O ATOM 93 CB CYS A 7 -0.554 2.074 1.318 1.00 0.00 C ATOM 94 SG CYS A 7 -1.956 2.535 2.377 1.00 0.00 S ATOM 0 H CYS A 7 1.584 3.520 2.343 1.00 0.00 H new ATOM 0 HA CYS A 7 0.363 0.893 2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.301 2.909 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.841 1.242 0.675 1.00 0.00 H new ATOM 99 N TRP A 8 3.065 1.550 1.545 1.00 0.00 N ATOM 100 CA TRP A 8 4.259 1.008 0.919 1.00 0.00 C ATOM 101 C TRP A 8 4.865 0.090 1.949 1.00 0.00 C ATOM 102 O TRP A 8 4.977 0.465 3.115 1.00 0.00 O ATOM 103 CB TRP A 8 5.313 2.057 0.513 1.00 0.00 C ATOM 104 CG TRP A 8 4.862 3.109 -0.479 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.710 3.277 -1.198 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.675 4.254 -0.743 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.720 4.500 -1.835 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.933 5.110 -1.581 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.943 4.587 -0.294 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.459 6.333 -1.986 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.476 5.818 -0.701 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.743 6.680 -1.535 1.00 0.00 C ATOM 0 H TRP A 8 3.277 2.245 2.261 1.00 0.00 H new ATOM 0 HA TRP A 8 3.970 0.522 -0.013 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.658 2.562 1.415 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.172 1.534 0.092 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.908 2.556 -1.258 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.962 4.887 -2.397 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.501 3.921 0.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.897 6.995 -2.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.462 6.108 -0.370 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.174 7.624 -1.834 1.00 0.00 H new ATOM 123 N SER A 9 5.224 -1.151 1.517 1.00 0.00 N ATOM 124 CA SER A 9 5.716 -2.277 2.301 1.00 0.00 C ATOM 125 C SER A 9 4.616 -2.936 3.134 1.00 0.00 C ATOM 126 O SER A 9 4.791 -3.214 4.319 1.00 0.00 O ATOM 127 CB SER A 9 7.083 -2.040 3.036 1.00 0.00 C ATOM 128 OG SER A 9 7.015 -1.228 4.207 1.00 0.00 O ATOM 0 H SER A 9 5.165 -1.390 0.527 1.00 0.00 H new ATOM 0 HA SER A 9 6.002 -3.034 1.571 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.502 -3.008 3.310 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.778 -1.579 2.334 1.00 0.00 H new ATOM 0 HG SER A 9 6.345 -0.524 4.079 1.00 0.00 H new ATOM 134 N VAL A 10 3.431 -3.158 2.495 1.00 0.00 N ATOM 135 CA VAL A 10 2.190 -3.597 3.112 1.00 0.00 C ATOM 136 C VAL A 10 1.854 -4.967 2.582 1.00 0.00 C ATOM 137 O VAL A 10 1.554 -5.890 3.335 1.00 0.00 O ATOM 138 CB VAL A 10 1.069 -2.566 2.907 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.602 -2.360 1.443 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.106 -2.841 3.871 1.00 0.00 C ATOM 0 H VAL A 10 3.334 -3.023 1.489 1.00 0.00 H new ATOM 0 HA VAL A 10 2.307 -3.673 4.193 1.00 0.00 H new ATOM 0 HB VAL A 10 1.516 -1.604 3.158 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.190 -1.612 1.416 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.442 -2.021 0.837 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.225 -3.302 1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.889 -2.100 3.710 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.505 -3.838 3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.246 -2.779 4.901 1.00 0.00 H new ATOM 150 N CYS A 11 1.922 -5.094 1.237 1.00 0.00 N ATOM 151 CA CYS A 11 1.693 -6.293 0.454 1.00 0.00 C ATOM 152 C CYS A 11 2.977 -6.657 -0.263 1.00 0.00 C ATOM 153 O CYS A 11 3.014 -7.634 -0.999 1.00 0.00 O ATOM 154 CB CYS A 11 0.573 -6.105 -0.609 1.00 0.00 C ATOM 155 SG CYS A 11 -1.105 -5.937 0.064 1.00 0.00 S ATOM 0 H CYS A 11 2.156 -4.297 0.645 1.00 0.00 H new ATOM 0 HA CYS A 11 1.376 -7.079 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.801 -5.219 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.592 -6.957 -1.289 1.00 0.00 H new ATOM 160 N GLN A 12 4.072 -5.870 -0.076 1.00 0.00 N ATOM 161 CA GLN A 12 5.407 -6.095 -0.623 1.00 0.00 C ATOM 162 C GLN A 12 6.254 -6.771 0.445 1.00 0.00 C ATOM 163 O GLN A 12 7.234 -7.455 0.154 1.00 0.00 O ATOM 164 CB GLN A 12 6.005 -4.737 -1.097 1.00 0.00 C ATOM 165 CG GLN A 12 7.509 -4.654 -1.444 1.00 0.00 C ATOM 166 CD GLN A 12 7.897 -5.486 -2.677 1.00 0.00 C ATOM 167 OE1 GLN A 12 7.624 -6.688 -2.770 1.00 0.00 O ATOM 168 NE2 GLN A 12 8.584 -4.810 -3.651 1.00 0.00 N ATOM 0 H GLN A 12 4.028 -5.023 0.491 1.00 0.00 H new ATOM 0 HA GLN A 12 5.377 -6.750 -1.493 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.447 -4.423 -1.979 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.807 -4.002 -0.317 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.777 -3.612 -1.619 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.091 -4.994 -0.588 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.789 -3.818 -3.535 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.890 -5.299 -4.492 1.00 0.00 H new ATOM 177 N ARG A 13 5.822 -6.615 1.726 1.00 0.00 N ATOM 178 CA ARG A 13 6.308 -7.248 2.940 1.00 0.00 C ATOM 179 C ARG A 13 5.736 -8.647 3.105 1.00 0.00 C ATOM 180 O ARG A 13 6.430 -9.560 3.553 1.00 0.00 O ATOM 181 CB ARG A 13 5.874 -6.377 4.148 1.00 0.00 C ATOM 182 CG ARG A 13 6.277 -6.843 5.562 1.00 0.00 C ATOM 183 CD ARG A 13 5.682 -5.948 6.662 1.00 0.00 C ATOM 184 NE ARG A 13 4.180 -6.100 6.628 1.00 0.00 N ATOM 185 CZ ARG A 13 3.296 -5.119 6.988 1.00 0.00 C ATOM 186 NH1 ARG A 13 3.731 -3.917 7.462 1.00 0.00 N ATOM 187 NH2 ARG A 13 1.956 -5.349 6.861 1.00 0.00 N ATOM 0 H ARG A 13 5.052 -5.979 1.932 1.00 0.00 H new ATOM 0 HA ARG A 13 7.393 -7.332 2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.278 -5.376 3.999 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.788 -6.289 4.123 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.944 -7.870 5.712 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.364 -6.845 5.646 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.072 -6.235 7.639 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.963 -4.907 6.500 1.00 0.00 H new ATOM 0 HE ARG A 13 3.799 -6.993 6.316 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.731 -3.736 7.553 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.057 -3.198 7.725 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.624 -6.244 6.501 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.287 -4.626 7.126 1.00 0.00 H new ATOM 201 N LEU A 14 4.429 -8.822 2.755 1.00 0.00 N ATOM 202 CA LEU A 14 3.647 -10.028 2.974 1.00 0.00 C ATOM 203 C LEU A 14 3.596 -10.887 1.729 1.00 0.00 C ATOM 204 O LEU A 14 3.812 -12.096 1.807 1.00 0.00 O ATOM 205 CB LEU A 14 2.199 -9.711 3.447 1.00 0.00 C ATOM 206 CG LEU A 14 2.121 -8.889 4.760 1.00 0.00 C ATOM 207 CD1 LEU A 14 0.657 -8.555 5.104 1.00 0.00 C ATOM 208 CD2 LEU A 14 2.818 -9.572 5.955 1.00 0.00 C ATOM 0 H LEU A 14 3.891 -8.086 2.297 1.00 0.00 H new ATOM 0 HA LEU A 14 4.152 -10.580 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.684 -9.163 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.662 -10.649 3.587 1.00 0.00 H new ATOM 0 HG LEU A 14 2.669 -7.965 4.575 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.623 -7.978 6.028 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.217 -7.971 4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.093 -9.479 5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.724 -8.942 6.839 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.350 -10.537 6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.873 -9.720 5.725 1.00 0.00 H new ATOM 220 N HIS A 15 3.288 -10.278 0.548 1.00 0.00 N ATOM 221 CA HIS A 15 3.098 -10.960 -0.721 1.00 0.00 C ATOM 222 C HIS A 15 4.274 -10.672 -1.639 1.00 0.00 C ATOM 223 O HIS A 15 5.378 -11.147 -1.376 1.00 0.00 O ATOM 224 CB HIS A 15 1.724 -10.636 -1.372 1.00 0.00 C ATOM 225 CG HIS A 15 0.576 -10.788 -0.411 1.00 0.00 C ATOM 226 ND1 HIS A 15 0.296 -11.933 0.304 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.370 -9.880 -0.039 1.00 0.00 C ATOM 228 CE1 HIS A 15 -0.791 -11.661 1.069 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.229 -10.429 0.896 1.00 0.00 N ATOM 0 H HIS A 15 3.166 -9.268 0.474 1.00 0.00 H new ATOM 0 HA HIS A 15 3.072 -12.034 -0.536 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.739 -9.616 -1.755 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.567 -11.294 -2.226 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.439 -8.872 -0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.246 -12.372 1.743 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.024 -9.981 1.351 1.00 0.00 H new ATOM 237 N ASN A 16 4.067 -9.916 -2.756 1.00 0.00 N ATOM 238 CA ASN A 16 5.033 -9.832 -3.833 1.00 0.00 C ATOM 239 C ASN A 16 4.637 -8.683 -4.738 1.00 0.00 C ATOM 240 O ASN A 16 4.557 -8.848 -5.954 1.00 0.00 O ATOM 241 CB ASN A 16 5.011 -11.160 -4.668 1.00 0.00 C ATOM 242 CG ASN A 16 6.250 -11.341 -5.569 1.00 0.00 C ATOM 243 OD1 ASN A 16 7.387 -11.249 -5.094 1.00 0.00 O ATOM 244 ND2 ASN A 16 6.004 -11.612 -6.887 1.00 0.00 N ATOM 0 H ASN A 16 3.225 -9.361 -2.911 1.00 0.00 H new ATOM 0 HA ASN A 16 6.031 -9.677 -3.424 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.941 -12.007 -3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.115 -11.175 -5.289 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.781 -11.750 -7.533 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.043 -11.676 -7.224 1.00 0.00 H new ATOM 251 N THR A 17 4.344 -7.479 -4.175 1.00 0.00 N ATOM 252 CA THR A 17 3.734 -6.382 -4.917 1.00 0.00 C ATOM 253 C THR A 17 4.733 -5.254 -5.087 1.00 0.00 C ATOM 254 O THR A 17 5.937 -5.487 -5.140 1.00 0.00 O ATOM 255 CB THR A 17 2.353 -6.000 -4.371 1.00 0.00 C ATOM 256 OG1 THR A 17 2.389 -5.280 -3.145 1.00 0.00 O ATOM 257 CG2 THR A 17 1.539 -7.309 -4.182 1.00 0.00 C ATOM 0 H THR A 17 4.530 -7.260 -3.196 1.00 0.00 H new ATOM 0 HA THR A 17 3.496 -6.706 -5.930 1.00 0.00 H new ATOM 0 HB THR A 17 1.891 -5.326 -5.093 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.714 -4.570 -3.163 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.549 -7.069 -3.794 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.439 -7.817 -5.141 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.057 -7.961 -3.478 1.00 0.00 H new ATOM 265 N SER A 18 4.228 -4.003 -5.212 1.00 0.00 N ATOM 266 CA SER A 18 5.035 -2.827 -5.447 1.00 0.00 C ATOM 267 C SER A 18 4.360 -1.672 -4.749 1.00 0.00 C ATOM 268 O SER A 18 4.629 -1.384 -3.583 1.00 0.00 O ATOM 269 CB SER A 18 5.273 -2.588 -6.976 1.00 0.00 C ATOM 270 OG SER A 18 6.214 -1.551 -7.247 1.00 0.00 O ATOM 0 H SER A 18 3.230 -3.802 -5.148 1.00 0.00 H new ATOM 0 HA SER A 18 6.037 -2.950 -5.035 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.623 -3.515 -7.431 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.323 -2.340 -7.450 1.00 0.00 H new ATOM 0 HG SER A 18 6.321 -1.451 -8.216 1.00 0.00 H new ATOM 276 N LYS A 19 3.482 -0.973 -5.505 1.00 0.00 N ATOM 277 CA LYS A 19 2.873 0.314 -5.207 1.00 0.00 C ATOM 278 C LYS A 19 1.583 0.168 -4.423 1.00 0.00 C ATOM 279 O LYS A 19 0.843 -0.802 -4.584 1.00 0.00 O ATOM 280 CB LYS A 19 2.617 1.103 -6.524 1.00 0.00 C ATOM 281 CG LYS A 19 2.234 2.585 -6.350 1.00 0.00 C ATOM 282 CD LYS A 19 2.143 3.349 -7.680 1.00 0.00 C ATOM 283 CE LYS A 19 1.771 4.824 -7.485 1.00 0.00 C ATOM 284 NZ LYS A 19 1.669 5.525 -8.786 1.00 0.00 N ATOM 0 H LYS A 19 3.166 -1.335 -6.405 1.00 0.00 H new ATOM 0 HA LYS A 19 3.572 0.869 -4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.515 1.049 -7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.821 0.603 -7.077 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.274 2.647 -5.837 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.970 3.071 -5.710 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.099 3.284 -8.199 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.401 2.872 -8.320 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.822 4.896 -6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.521 5.312 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.416 6.521 -8.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.583 5.475 -9.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.936 5.072 -9.368 1.00 0.00 H new ATOM 298 N GLY A 20 1.305 1.170 -3.555 1.00 0.00 N ATOM 299 CA GLY A 20 0.109 1.253 -2.758 1.00 0.00 C ATOM 300 C GLY A 20 -0.158 2.694 -2.489 1.00 0.00 C ATOM 301 O GLY A 20 0.747 3.527 -2.506 1.00 0.00 O ATOM 0 H GLY A 20 1.940 1.954 -3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.732 0.800 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.234 0.706 -1.823 1.00 0.00 H new ATOM 305 N TRP A 21 -1.442 3.022 -2.210 1.00 0.00 N ATOM 306 CA TRP A 21 -1.877 4.316 -1.765 1.00 0.00 C ATOM 307 C TRP A 21 -2.995 4.065 -0.789 1.00 0.00 C ATOM 308 O TRP A 21 -3.453 2.938 -0.616 1.00 0.00 O ATOM 309 CB TRP A 21 -2.297 5.264 -2.926 1.00 0.00 C ATOM 310 CG TRP A 21 -3.344 4.749 -3.903 1.00 0.00 C ATOM 311 CD1 TRP A 21 -4.702 4.777 -3.762 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.081 4.121 -5.169 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.311 4.184 -4.841 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.334 3.774 -5.722 1.00 0.00 C ATOM 315 CE3 TRP A 21 -1.895 3.839 -5.840 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.421 3.133 -6.951 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -1.985 3.221 -7.095 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.229 2.875 -7.642 1.00 0.00 C ATOM 0 H TRP A 21 -2.208 2.354 -2.299 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.053 4.849 -1.292 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.671 6.189 -2.488 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.402 5.519 -3.494 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.224 5.206 -2.920 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.316 4.067 -4.969 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -0.937 4.088 -5.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.377 2.843 -7.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.083 3.008 -7.649 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.269 2.402 -8.612 1.00 0.00 H new ATOM 329 N CYS A 22 -3.454 5.148 -0.120 1.00 0.00 N ATOM 330 CA CYS A 22 -4.442 5.142 0.936 1.00 0.00 C ATOM 331 C CYS A 22 -5.685 5.806 0.382 1.00 0.00 C ATOM 332 O CYS A 22 -5.619 6.926 -0.124 1.00 0.00 O ATOM 333 CB CYS A 22 -3.869 5.935 2.146 1.00 0.00 C ATOM 334 SG CYS A 22 -4.878 5.912 3.669 1.00 0.00 S ATOM 0 H CYS A 22 -3.116 6.088 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.686 4.134 1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.882 5.537 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.730 6.972 1.842 1.00 0.00 H new ATOM 339 N ASP A 23 -6.857 5.114 0.479 1.00 0.00 N ATOM 340 CA ASP A 23 -8.157 5.584 0.041 1.00 0.00 C ATOM 341 C ASP A 23 -8.933 6.061 1.254 1.00 0.00 C ATOM 342 O ASP A 23 -8.880 7.241 1.593 1.00 0.00 O ATOM 343 CB ASP A 23 -8.926 4.467 -0.737 1.00 0.00 C ATOM 344 CG ASP A 23 -8.546 4.419 -2.225 1.00 0.00 C ATOM 345 OD1 ASP A 23 -7.736 5.265 -2.683 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.095 3.530 -2.928 1.00 0.00 O ATOM 0 H ASP A 23 -6.897 4.179 0.884 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.034 6.416 -0.653 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.716 3.500 -0.280 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -9.999 4.637 -0.644 1.00 0.00 H new ATOM 351 N HIS A 24 -9.691 5.150 1.915 1.00 0.00 N ATOM 352 CA HIS A 24 -10.625 5.477 2.975 1.00 0.00 C ATOM 353 C HIS A 24 -10.747 4.253 3.840 1.00 0.00 C ATOM 354 O HIS A 24 -10.673 4.330 5.066 1.00 0.00 O ATOM 355 CB HIS A 24 -12.041 5.874 2.459 1.00 0.00 C ATOM 356 CG HIS A 24 -12.047 7.138 1.640 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.864 8.399 2.168 1.00 0.00 N ATOM 358 CD2 HIS A 24 -12.179 7.316 0.297 1.00 0.00 C ATOM 359 CE1 HIS A 24 -11.895 9.267 1.127 1.00 0.00 C ATOM 360 NE2 HIS A 24 -12.083 8.657 -0.029 1.00 0.00 N ATOM 0 H HIS A 24 -9.655 4.152 1.707 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.243 6.344 3.513 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.442 5.058 1.857 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.708 5.999 3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.337 6.520 -0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.779 10.336 1.231 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.144 9.080 -0.955 1.00 0.00 H new ATOM 368 N ARG A 25 -10.956 3.079 3.180 1.00 0.00 N ATOM 369 CA ARG A 25 -11.205 1.760 3.735 1.00 0.00 C ATOM 370 C ARG A 25 -9.959 1.054 4.242 1.00 0.00 C ATOM 371 O ARG A 25 -10.044 0.164 5.088 1.00 0.00 O ATOM 372 CB ARG A 25 -11.932 0.869 2.688 1.00 0.00 C ATOM 373 CG ARG A 25 -11.112 0.513 1.426 1.00 0.00 C ATOM 374 CD ARG A 25 -11.959 0.016 0.244 1.00 0.00 C ATOM 375 NE ARG A 25 -12.781 1.169 -0.268 1.00 0.00 N ATOM 376 CZ ARG A 25 -13.560 1.097 -1.391 1.00 0.00 C ATOM 377 NH1 ARG A 25 -13.638 -0.055 -2.117 1.00 0.00 N ATOM 378 NH2 ARG A 25 -14.266 2.195 -1.789 1.00 0.00 N ATOM 0 H ARG A 25 -10.950 3.053 2.160 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.839 1.917 4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.236 -0.058 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.844 1.378 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.550 1.392 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.383 -0.255 1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.317 -0.373 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.607 -0.802 0.559 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.756 2.048 0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.111 -0.878 -1.825 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.223 -0.093 -2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.210 3.060 -1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.849 2.151 -2.625 1.00 0.00 H new ATOM 392 N GLY A 26 -8.773 1.443 3.709 1.00 0.00 N ATOM 393 CA GLY A 26 -7.511 0.836 4.047 1.00 0.00 C ATOM 394 C GLY A 26 -6.565 1.181 2.950 1.00 0.00 C ATOM 395 O GLY A 26 -6.715 2.191 2.261 1.00 0.00 O ATOM 0 H GLY A 26 -8.692 2.197 3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.146 1.208 5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.615 -0.245 4.144 1.00 0.00 H new ATOM 399 N CYS A 27 -5.548 0.300 2.768 1.00 0.00 N ATOM 400 CA CYS A 27 -4.510 0.372 1.756 1.00 0.00 C ATOM 401 C CYS A 27 -4.921 -0.382 0.510 1.00 0.00 C ATOM 402 O CYS A 27 -5.800 -1.243 0.523 1.00 0.00 O ATOM 403 CB CYS A 27 -3.160 -0.216 2.261 1.00 0.00 C ATOM 404 SG CYS A 27 -2.334 0.862 3.463 1.00 0.00 S ATOM 0 H CYS A 27 -5.442 -0.519 3.367 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.373 1.429 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.340 -1.190 2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.498 -0.379 1.410 1.00 0.00 H new ATOM 409 N ILE A 28 -4.235 -0.023 -0.603 1.00 0.00 N ATOM 410 CA ILE A 28 -4.401 -0.500 -1.955 1.00 0.00 C ATOM 411 C ILE A 28 -3.096 -1.213 -2.251 1.00 0.00 C ATOM 412 O ILE A 28 -2.034 -0.753 -1.838 1.00 0.00 O ATOM 413 CB ILE A 28 -4.675 0.675 -2.909 1.00 0.00 C ATOM 414 CG1 ILE A 28 -5.984 1.418 -2.513 1.00 0.00 C ATOM 415 CG2 ILE A 28 -4.703 0.213 -4.379 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.275 0.670 -2.856 1.00 0.00 C ATOM 0 H ILE A 28 -3.490 0.671 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.253 -1.167 -2.085 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.852 1.383 -2.813 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.966 1.610 -1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.999 2.388 -3.010 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -4.899 1.068 -5.026 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.741 -0.227 -4.641 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.489 -0.530 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.134 1.264 -2.543 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.323 0.501 -3.932 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.289 -0.289 -2.337 1.00 0.00 H new ATOM 428 N CYS A 29 -3.154 -2.379 -2.950 1.00 0.00 N ATOM 429 CA CYS A 29 -2.022 -3.195 -3.321 1.00 0.00 C ATOM 430 C CYS A 29 -2.199 -3.470 -4.803 1.00 0.00 C ATOM 431 O CYS A 29 -3.193 -4.071 -5.207 1.00 0.00 O ATOM 432 CB CYS A 29 -2.005 -4.514 -2.503 1.00 0.00 C ATOM 433 SG CYS A 29 -1.726 -4.177 -0.733 1.00 0.00 S ATOM 0 H CYS A 29 -4.039 -2.770 -3.272 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.074 -2.698 -3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.951 -5.039 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.221 -5.171 -2.880 1.00 0.00 H new ATOM 438 N GLU A 30 -1.239 -2.997 -5.654 1.00 0.00 N ATOM 439 CA GLU A 30 -1.344 -2.926 -7.112 1.00 0.00 C ATOM 440 C GLU A 30 -0.501 -3.947 -7.836 1.00 0.00 C ATOM 441 O GLU A 30 -0.199 -3.792 -9.018 1.00 0.00 O ATOM 442 CB GLU A 30 -0.935 -1.517 -7.615 1.00 0.00 C ATOM 443 CG GLU A 30 -1.915 -0.412 -7.189 1.00 0.00 C ATOM 444 CD GLU A 30 -3.240 -0.601 -7.930 1.00 0.00 C ATOM 445 OE1 GLU A 30 -3.249 -0.418 -9.177 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.257 -0.935 -7.267 1.00 0.00 O ATOM 0 H GLU A 30 -0.344 -2.646 -5.312 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.389 -3.140 -7.337 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.059 -1.278 -7.236 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.866 -1.533 -8.703 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.078 -0.450 -6.112 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.496 0.569 -7.414 1.00 0.00 H new ATOM 453 N SER A 31 -0.140 -5.032 -7.127 1.00 0.00 N ATOM 454 CA SER A 31 0.536 -6.223 -7.619 1.00 0.00 C ATOM 455 C SER A 31 1.833 -5.945 -8.417 1.00 0.00 C ATOM 456 O SER A 31 2.652 -5.116 -7.938 1.00 0.00 O ATOM 457 CB SER A 31 -0.411 -7.159 -8.411 1.00 0.00 C ATOM 458 OG SER A 31 -1.530 -7.533 -7.618 1.00 0.00 O ATOM 459 OXT SER A 31 2.022 -6.564 -9.497 1.00 0.00 O ATOM 0 H SER A 31 -0.331 -5.093 -6.127 1.00 0.00 H new ATOM 0 HA SER A 31 0.849 -6.741 -6.713 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.753 -6.657 -9.316 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.131 -8.050 -8.726 1.00 0.00 H new ATOM 0 HG SER A 31 -2.116 -8.122 -8.137 1.00 0.00 H new TER 465 SER A 31