USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 SER OG : rot 28:sc= 0.544 USER MOD Single : A 4 THR OG1 : rot 86:sc= 0.0112 USER MOD Single : A 6 SER OG : rot -113:sc= 0.799 USER MOD Single : A 7 LYS NZ :NH3+ -102:sc= -2.09! (180deg=-2.8!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -106:sc= -2.69 (180deg=-4.84!) USER MOD Single : A 16 GLN : amide:sc= -2.89 X(o=-2.9,f=-2.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.394 K(o=-0.39,f=-2.1) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 1.27 (180deg=1.21) USER MOD Single : A 26 ASN : amide:sc= -0.0118 X(o=-0.012,f=0.32) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= -0.165 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.322 -1.688 -2.292 1.00 1.00 N ATOM 20 CA SER A 2 4.201 -2.835 -2.707 1.00 1.00 C ATOM 21 C SER A 2 5.682 -2.458 -2.665 1.00 1.00 C ATOM 22 O SER A 2 6.127 -1.581 -3.382 1.00 1.00 O ATOM 23 CB SER A 2 3.786 -3.270 -4.135 1.00 1.00 C ATOM 24 OG SER A 2 3.900 -2.112 -4.948 1.00 1.00 O ATOM 0 HA SER A 2 4.069 -3.660 -2.007 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.431 -4.069 -4.502 1.00 1.00 H new ATOM 0 HB3 SER A 2 2.766 -3.654 -4.144 1.00 1.00 H new ATOM 0 HG SER A 2 4.587 -1.519 -4.578 1.00 1.00 H new ATOM 30 N CYS A 3 6.386 -3.150 -1.805 1.00 1.00 N ATOM 31 CA CYS A 3 7.855 -2.892 -1.641 1.00 1.00 C ATOM 32 C CYS A 3 8.654 -4.128 -2.074 1.00 1.00 C ATOM 33 O CYS A 3 8.085 -5.062 -2.606 1.00 1.00 O ATOM 34 CB CYS A 3 8.083 -2.562 -0.174 1.00 1.00 C ATOM 35 SG CYS A 3 7.525 -3.867 0.922 1.00 1.00 S ATOM 0 H CYS A 3 6.009 -3.885 -1.207 1.00 1.00 H new ATOM 0 HA CYS A 3 8.191 -2.064 -2.265 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.145 -2.382 -0.007 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.560 -1.638 0.072 1.00 1.00 H new ATOM 40 N THR A 4 9.942 -4.104 -1.838 1.00 1.00 N ATOM 41 CA THR A 4 10.807 -5.264 -2.227 1.00 1.00 C ATOM 42 C THR A 4 11.487 -5.880 -0.998 1.00 1.00 C ATOM 43 O THR A 4 11.498 -7.085 -0.840 1.00 1.00 O ATOM 44 CB THR A 4 11.865 -4.759 -3.230 1.00 1.00 C ATOM 45 OG1 THR A 4 11.124 -4.191 -4.304 1.00 1.00 O ATOM 46 CG2 THR A 4 12.629 -5.927 -3.884 1.00 1.00 C ATOM 0 H THR A 4 10.434 -3.330 -1.392 1.00 1.00 H new ATOM 0 HA THR A 4 10.194 -6.041 -2.683 1.00 1.00 H new ATOM 0 HB THR A 4 12.556 -4.092 -2.715 1.00 1.00 H new ATOM 0 HG1 THR A 4 10.907 -3.259 -4.094 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.366 -5.533 -4.584 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.135 -6.508 -3.113 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.927 -6.567 -4.418 1.00 1.00 H new ATOM 54 N GLY A 5 12.028 -5.026 -0.170 1.00 1.00 N ATOM 55 CA GLY A 5 12.726 -5.481 1.058 1.00 1.00 C ATOM 56 C GLY A 5 12.560 -4.488 2.212 1.00 1.00 C ATOM 57 O GLY A 5 11.958 -3.437 2.073 1.00 1.00 O ATOM 0 H GLY A 5 12.013 -4.014 -0.300 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.336 -6.454 1.358 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.786 -5.615 0.844 1.00 1.00 H new ATOM 61 N SER A 6 13.111 -4.863 3.339 1.00 1.00 N ATOM 62 CA SER A 6 13.034 -3.993 4.557 1.00 1.00 C ATOM 63 C SER A 6 13.919 -2.739 4.370 1.00 1.00 C ATOM 64 O SER A 6 14.029 -1.921 5.259 1.00 1.00 O ATOM 65 CB SER A 6 13.513 -4.804 5.773 1.00 1.00 C ATOM 66 OG SER A 6 12.604 -5.892 5.866 1.00 1.00 O ATOM 0 H SER A 6 13.615 -5.740 3.470 1.00 1.00 H new ATOM 0 HA SER A 6 12.006 -3.667 4.714 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.536 -5.154 5.636 1.00 1.00 H new ATOM 0 HB3 SER A 6 13.501 -4.200 6.680 1.00 1.00 H new ATOM 0 HG SER A 6 12.073 -5.806 6.685 1.00 1.00 H new ATOM 72 N LYS A 7 14.502 -2.647 3.197 1.00 1.00 N ATOM 73 CA LYS A 7 15.400 -1.533 2.768 1.00 1.00 C ATOM 74 C LYS A 7 14.493 -0.657 1.927 1.00 1.00 C ATOM 75 O LYS A 7 14.557 0.543 1.997 1.00 1.00 O ATOM 76 CB LYS A 7 16.567 -2.085 1.921 1.00 1.00 C ATOM 77 CG LYS A 7 17.653 -2.754 2.814 1.00 1.00 C ATOM 78 CD LYS A 7 17.106 -3.899 3.709 1.00 1.00 C ATOM 79 CE LYS A 7 16.400 -4.964 2.856 1.00 1.00 C ATOM 80 NZ LYS A 7 15.981 -6.109 3.704 1.00 1.00 N ATOM 0 H LYS A 7 14.378 -3.354 2.473 1.00 1.00 H new ATOM 0 HA LYS A 7 15.853 -0.997 3.602 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.186 -2.812 1.204 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.016 -1.275 1.346 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.443 -3.150 2.175 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.107 -1.994 3.449 1.00 1.00 H new ATOM 0 HD2 LYS A 7 17.925 -4.355 4.265 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.410 -3.493 4.443 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.530 -4.528 2.365 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.069 -5.311 2.069 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.647 -6.898 3.576 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 15.976 -5.818 4.702 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 15.026 -6.414 3.428 1.00 1.00 H new ATOM 94 N ASP A 8 13.672 -1.320 1.144 1.00 1.00 N ATOM 95 CA ASP A 8 12.691 -0.617 0.263 1.00 1.00 C ATOM 96 C ASP A 8 11.903 0.163 1.323 1.00 1.00 C ATOM 97 O ASP A 8 11.576 1.318 1.134 1.00 1.00 O ATOM 98 CB ASP A 8 11.819 -1.663 -0.428 1.00 1.00 C ATOM 99 CG ASP A 8 10.899 -1.029 -1.487 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.115 -0.173 -1.100 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.026 -1.440 -2.627 1.00 1.00 O ATOM 0 H ASP A 8 13.643 -2.338 1.080 1.00 1.00 H new ATOM 0 HA ASP A 8 13.102 0.004 -0.532 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.455 -2.412 -0.900 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.214 -2.181 0.316 1.00 1.00 H new ATOM 106 N CYS A 9 11.634 -0.522 2.402 1.00 1.00 N ATOM 107 CA CYS A 9 10.898 0.033 3.572 1.00 1.00 C ATOM 108 C CYS A 9 11.761 1.055 4.340 1.00 1.00 C ATOM 109 O CYS A 9 11.211 1.993 4.885 1.00 1.00 O ATOM 110 CB CYS A 9 10.517 -1.049 4.562 1.00 1.00 C ATOM 111 SG CYS A 9 9.211 -2.235 4.181 1.00 1.00 S ATOM 0 H CYS A 9 11.911 -1.496 2.523 1.00 1.00 H new ATOM 0 HA CYS A 9 10.004 0.505 3.164 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.420 -1.623 4.771 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.235 -0.550 5.489 1.00 1.00 H new ATOM 116 N TYR A 10 13.064 0.870 4.382 1.00 1.00 N ATOM 117 CA TYR A 10 13.923 1.847 5.122 1.00 1.00 C ATOM 118 C TYR A 10 13.958 3.280 4.561 1.00 1.00 C ATOM 119 O TYR A 10 14.060 4.216 5.332 1.00 1.00 O ATOM 120 CB TYR A 10 15.359 1.323 5.166 1.00 1.00 C ATOM 121 CG TYR A 10 15.576 0.201 6.221 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.839 0.126 7.397 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.536 -0.760 6.002 1.00 1.00 C ATOM 124 CE1 TYR A 10 15.054 -0.871 8.309 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.749 -1.772 6.916 1.00 1.00 C ATOM 126 CZ TYR A 10 16.010 -1.832 8.079 1.00 1.00 C ATOM 127 OH TYR A 10 16.217 -2.846 8.994 1.00 1.00 O ATOM 0 H TYR A 10 13.561 0.095 3.942 1.00 1.00 H new ATOM 0 HA TYR A 10 13.463 1.924 6.107 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.629 0.942 4.181 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.033 2.151 5.384 1.00 1.00 H new ATOM 0 HD1 TYR A 10 14.081 0.870 7.595 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.132 -0.722 5.102 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.469 -0.903 9.216 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.500 -2.523 6.719 1.00 1.00 H new ATOM 0 HH TYR A 10 16.929 -3.437 8.672 1.00 1.00 H new ATOM 137 N ALA A 11 13.880 3.434 3.266 1.00 1.00 N ATOM 138 CA ALA A 11 13.907 4.810 2.673 1.00 1.00 C ATOM 139 C ALA A 11 12.668 5.650 3.091 1.00 1.00 C ATOM 140 O ALA A 11 12.842 6.781 3.499 1.00 1.00 O ATOM 141 CB ALA A 11 13.980 4.680 1.135 1.00 1.00 C ATOM 0 H ALA A 11 13.799 2.672 2.593 1.00 1.00 H new ATOM 0 HA ALA A 11 14.783 5.337 3.050 1.00 1.00 H new ATOM 0 HB1 ALA A 11 14.000 5.673 0.686 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.884 4.138 0.858 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.107 4.137 0.774 1.00 1.00 H new ATOM 147 N PRO A 12 11.467 5.109 2.995 1.00 1.00 N ATOM 148 CA PRO A 12 10.216 5.820 3.371 1.00 1.00 C ATOM 149 C PRO A 12 10.245 5.874 4.898 1.00 1.00 C ATOM 150 O PRO A 12 9.990 6.908 5.470 1.00 1.00 O ATOM 151 CB PRO A 12 9.092 4.961 2.788 1.00 1.00 C ATOM 152 CG PRO A 12 9.667 3.552 2.935 1.00 1.00 C ATOM 153 CD PRO A 12 11.153 3.739 2.525 1.00 1.00 C ATOM 0 HA PRO A 12 10.089 6.837 3.001 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.158 5.081 3.338 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.884 5.211 1.748 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.573 3.182 3.956 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.156 2.838 2.289 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.797 2.995 2.995 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.288 3.642 1.448 1.00 1.00 H new ATOM 161 N CYS A 13 10.549 4.745 5.498 1.00 1.00 N ATOM 162 CA CYS A 13 10.630 4.649 7.009 1.00 1.00 C ATOM 163 C CYS A 13 11.359 5.871 7.590 1.00 1.00 C ATOM 164 O CYS A 13 10.863 6.610 8.422 1.00 1.00 O ATOM 165 CB CYS A 13 11.391 3.380 7.353 1.00 1.00 C ATOM 166 SG CYS A 13 12.210 3.131 8.947 1.00 1.00 S ATOM 0 H CYS A 13 10.748 3.873 5.007 1.00 1.00 H new ATOM 0 HA CYS A 13 9.627 4.624 7.436 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.689 2.555 7.232 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.158 3.261 6.588 1.00 1.00 H new ATOM 171 N ARG A 14 12.554 5.978 7.073 1.00 1.00 N ATOM 172 CA ARG A 14 13.500 7.073 7.440 1.00 1.00 C ATOM 173 C ARG A 14 12.868 8.421 7.099 1.00 1.00 C ATOM 174 O ARG A 14 12.666 9.245 7.971 1.00 1.00 O ATOM 175 CB ARG A 14 14.789 6.854 6.674 1.00 1.00 C ATOM 176 CG ARG A 14 15.813 7.887 6.975 1.00 1.00 C ATOM 177 CD ARG A 14 17.122 7.585 6.226 1.00 1.00 C ATOM 178 NE ARG A 14 18.099 8.664 6.555 1.00 1.00 N ATOM 179 CZ ARG A 14 18.579 9.421 5.604 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.881 10.449 5.207 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.738 9.126 5.088 1.00 1.00 N ATOM 0 H ARG A 14 12.927 5.325 6.384 1.00 1.00 H new ATOM 0 HA ARG A 14 13.716 7.068 8.508 1.00 1.00 H new ATOM 0 HB2 ARG A 14 15.189 5.869 6.916 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.577 6.858 5.605 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.441 8.870 6.687 1.00 1.00 H new ATOM 0 HG3 ARG A 14 16.001 7.919 8.048 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.515 6.612 6.521 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.946 7.545 5.151 1.00 1.00 H new ATOM 0 HE ARG A 14 18.392 8.810 7.521 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.978 10.650 5.638 1.00 1.00 H new ATOM 0 HH12 ARG A 14 18.238 11.052 4.466 1.00 1.00 H new ATOM 0 HH21 ARG A 14 20.256 8.315 5.427 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.128 9.706 4.345 1.00 1.00 H new ATOM 195 N LYS A 15 12.585 8.583 5.830 1.00 1.00 N ATOM 196 CA LYS A 15 11.961 9.831 5.297 1.00 1.00 C ATOM 197 C LYS A 15 10.852 10.355 6.227 1.00 1.00 C ATOM 198 O LYS A 15 10.776 11.533 6.511 1.00 1.00 O ATOM 199 CB LYS A 15 11.403 9.514 3.896 1.00 1.00 C ATOM 200 CG LYS A 15 10.837 10.776 3.214 1.00 1.00 C ATOM 201 CD LYS A 15 10.183 10.440 1.838 1.00 1.00 C ATOM 202 CE LYS A 15 11.201 9.874 0.815 1.00 1.00 C ATOM 203 NZ LYS A 15 11.582 8.470 1.146 1.00 1.00 N ATOM 0 H LYS A 15 12.768 7.875 5.119 1.00 1.00 H new ATOM 0 HA LYS A 15 12.710 10.621 5.239 1.00 1.00 H new ATOM 0 HB2 LYS A 15 12.192 9.088 3.277 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.619 8.761 3.977 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.097 11.242 3.865 1.00 1.00 H new ATOM 0 HG3 LYS A 15 11.637 11.502 3.070 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.383 9.715 1.988 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.725 11.340 1.429 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.771 9.910 -0.186 1.00 1.00 H new ATOM 0 HE3 LYS A 15 12.093 10.501 0.802 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.545 8.455 1.539 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.916 8.085 1.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.551 7.889 0.284 1.00 1.00 H new ATOM 217 N GLN A 16 10.026 9.435 6.663 1.00 1.00 N ATOM 218 CA GLN A 16 8.894 9.769 7.567 1.00 1.00 C ATOM 219 C GLN A 16 9.430 10.130 8.954 1.00 1.00 C ATOM 220 O GLN A 16 9.371 11.270 9.375 1.00 1.00 O ATOM 221 CB GLN A 16 7.943 8.535 7.674 1.00 1.00 C ATOM 222 CG GLN A 16 6.497 8.917 8.105 1.00 1.00 C ATOM 223 CD GLN A 16 6.435 9.550 9.505 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.769 10.703 9.702 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.018 8.833 10.509 1.00 1.00 N ATOM 0 H GLN A 16 10.095 8.446 6.422 1.00 1.00 H new ATOM 0 HA GLN A 16 8.344 10.621 7.166 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.907 8.027 6.710 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.355 7.827 8.393 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.079 9.614 7.378 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.871 8.025 8.088 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.734 7.865 10.361 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.975 9.240 11.443 1.00 1.00 H new ATOM 234 N THR A 17 9.940 9.116 9.603 1.00 1.00 N ATOM 235 CA THR A 17 10.497 9.254 10.966 1.00 1.00 C ATOM 236 C THR A 17 11.839 8.547 11.214 1.00 1.00 C ATOM 237 O THR A 17 12.752 9.156 11.737 1.00 1.00 O ATOM 238 CB THR A 17 9.383 8.743 11.923 1.00 1.00 C ATOM 239 OG1 THR A 17 9.980 8.599 13.202 1.00 1.00 O ATOM 240 CG2 THR A 17 8.859 7.339 11.514 1.00 1.00 C ATOM 0 H THR A 17 9.991 8.170 9.225 1.00 1.00 H new ATOM 0 HA THR A 17 10.757 10.298 11.138 1.00 1.00 H new ATOM 0 HB THR A 17 8.551 9.447 11.899 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.310 8.278 13.841 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.083 7.023 12.211 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.446 7.384 10.506 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.681 6.623 11.537 1.00 1.00 H new ATOM 248 N GLY A 18 11.922 7.293 10.833 1.00 1.00 N ATOM 249 CA GLY A 18 13.179 6.513 11.045 1.00 1.00 C ATOM 250 C GLY A 18 12.850 5.382 12.010 1.00 1.00 C ATOM 251 O GLY A 18 13.269 5.378 13.151 1.00 1.00 O ATOM 0 H GLY A 18 11.167 6.776 10.382 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.550 6.117 10.100 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.963 7.151 11.453 1.00 1.00 H new ATOM 255 N CYS A 19 12.091 4.455 11.492 1.00 1.00 N ATOM 256 CA CYS A 19 11.658 3.259 12.281 1.00 1.00 C ATOM 257 C CYS A 19 12.893 2.358 12.532 1.00 1.00 C ATOM 258 O CYS A 19 13.785 2.334 11.706 1.00 1.00 O ATOM 259 CB CYS A 19 10.603 2.510 11.455 1.00 1.00 C ATOM 260 SG CYS A 19 11.198 1.696 9.950 1.00 1.00 S ATOM 0 H CYS A 19 11.744 4.475 10.533 1.00 1.00 H new ATOM 0 HA CYS A 19 11.233 3.547 13.243 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.140 1.757 12.092 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.821 3.216 11.177 1.00 1.00 H new ATOM 265 N PRO A 20 12.928 1.645 13.641 1.00 1.00 N ATOM 266 CA PRO A 20 14.048 0.714 13.973 1.00 1.00 C ATOM 267 C PRO A 20 14.271 -0.294 12.845 1.00 1.00 C ATOM 268 O PRO A 20 15.253 -0.219 12.127 1.00 1.00 O ATOM 269 CB PRO A 20 13.621 0.090 15.320 1.00 1.00 C ATOM 270 CG PRO A 20 12.076 0.237 15.308 1.00 1.00 C ATOM 271 CD PRO A 20 11.885 1.639 14.707 1.00 1.00 C ATOM 0 HA PRO A 20 15.019 1.199 14.070 1.00 1.00 H new ATOM 0 HB2 PRO A 20 13.925 -0.954 15.394 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.068 0.613 16.165 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.599 -0.534 14.702 1.00 1.00 H new ATOM 0 HG3 PRO A 20 11.653 0.163 16.310 1.00 1.00 H new ATOM 0 HD2 PRO A 20 10.883 1.780 14.302 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.045 2.427 15.443 1.00 1.00 H new ATOM 279 N ASN A 21 13.345 -1.210 12.734 1.00 1.00 N ATOM 280 CA ASN A 21 13.396 -2.272 11.702 1.00 1.00 C ATOM 281 C ASN A 21 12.032 -2.307 11.008 1.00 1.00 C ATOM 282 O ASN A 21 11.028 -1.975 11.611 1.00 1.00 O ATOM 283 CB ASN A 21 13.718 -3.611 12.394 1.00 1.00 C ATOM 284 CG ASN A 21 13.898 -4.723 11.349 1.00 1.00 C ATOM 285 OD1 ASN A 21 12.965 -5.153 10.702 1.00 1.00 O ATOM 286 ND2 ASN A 21 15.093 -5.213 11.149 1.00 1.00 N ATOM 0 H ASN A 21 12.528 -1.261 13.342 1.00 1.00 H new ATOM 0 HA ASN A 21 14.168 -2.084 10.956 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.626 -3.511 12.989 1.00 1.00 H new ATOM 0 HB3 ASN A 21 12.914 -3.875 13.081 1.00 1.00 H new ATOM 0 HD21 ASN A 21 15.233 -5.948 10.456 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.885 -4.860 11.686 1.00 1.00 H new ATOM 293 N ALA A 22 12.036 -2.716 9.765 1.00 1.00 N ATOM 294 CA ALA A 22 10.767 -2.800 8.978 1.00 1.00 C ATOM 295 C ALA A 22 10.593 -4.195 8.365 1.00 1.00 C ATOM 296 O ALA A 22 11.524 -4.976 8.308 1.00 1.00 O ATOM 297 CB ALA A 22 10.815 -1.743 7.875 1.00 1.00 C ATOM 0 H ALA A 22 12.873 -2.999 9.256 1.00 1.00 H new ATOM 0 HA ALA A 22 9.918 -2.621 9.637 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.897 -1.787 7.288 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.912 -0.754 8.323 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.670 -1.933 7.226 1.00 1.00 H new ATOM 303 N LYS A 23 9.386 -4.453 7.929 1.00 1.00 N ATOM 304 CA LYS A 23 9.030 -5.764 7.294 1.00 1.00 C ATOM 305 C LYS A 23 8.484 -5.363 5.916 1.00 1.00 C ATOM 306 O LYS A 23 7.710 -4.426 5.847 1.00 1.00 O ATOM 307 CB LYS A 23 7.945 -6.441 8.155 1.00 1.00 C ATOM 308 CG LYS A 23 7.639 -7.946 7.882 1.00 1.00 C ATOM 309 CD LYS A 23 7.698 -8.439 6.415 1.00 1.00 C ATOM 310 CE LYS A 23 9.134 -8.898 6.073 1.00 1.00 C ATOM 311 NZ LYS A 23 9.181 -9.429 4.681 1.00 1.00 N ATOM 0 H LYS A 23 8.610 -3.793 7.987 1.00 1.00 H new ATOM 0 HA LYS A 23 9.859 -6.466 7.209 1.00 1.00 H new ATOM 0 HB2 LYS A 23 8.236 -6.342 9.201 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.018 -5.882 8.028 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.342 -8.542 8.464 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.643 -8.161 8.268 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.999 -9.263 6.270 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.392 -7.639 5.741 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.826 -8.062 6.176 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.456 -9.667 6.775 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 10.166 -9.641 4.423 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.613 -10.298 4.622 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.797 -8.719 4.025 1.00 1.00 H new ATOM 325 N CYS A 24 8.868 -6.049 4.870 1.00 1.00 N ATOM 326 CA CYS A 24 8.357 -5.694 3.507 1.00 1.00 C ATOM 327 C CYS A 24 7.639 -6.808 2.742 1.00 1.00 C ATOM 328 O CYS A 24 8.071 -7.942 2.747 1.00 1.00 O ATOM 329 CB CYS A 24 9.511 -5.231 2.644 1.00 1.00 C ATOM 330 SG CYS A 24 9.081 -5.153 0.892 1.00 1.00 S ATOM 0 H CYS A 24 9.512 -6.839 4.898 1.00 1.00 H new ATOM 0 HA CYS A 24 7.612 -4.920 3.695 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.837 -4.246 2.978 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.354 -5.909 2.777 1.00 1.00 H new ATOM 335 N ILE A 25 6.553 -6.435 2.099 1.00 1.00 N ATOM 336 CA ILE A 25 5.750 -7.388 1.299 1.00 1.00 C ATOM 337 C ILE A 25 5.627 -6.762 -0.095 1.00 1.00 C ATOM 338 O ILE A 25 5.582 -5.551 -0.233 1.00 1.00 O ATOM 339 CB ILE A 25 4.354 -7.557 1.968 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.531 -7.722 3.516 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.710 -8.843 1.401 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.186 -7.538 4.223 1.00 1.00 C ATOM 0 H ILE A 25 6.190 -5.482 2.103 1.00 1.00 H new ATOM 0 HA ILE A 25 6.205 -8.376 1.236 1.00 1.00 H new ATOM 0 HB ILE A 25 3.731 -6.686 1.767 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.936 -8.709 3.740 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.249 -6.991 3.888 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.729 -8.988 1.852 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.602 -8.750 0.320 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.345 -9.699 1.630 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.321 -7.655 5.298 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.797 -6.542 4.012 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.480 -8.286 3.863 1.00 1.00 H new ATOM 354 N ASN A 26 5.551 -7.599 -1.107 1.00 1.00 N ATOM 355 CA ASN A 26 5.437 -7.093 -2.517 1.00 1.00 C ATOM 356 C ASN A 26 3.984 -6.707 -2.849 1.00 1.00 C ATOM 357 O ASN A 26 3.511 -6.795 -3.967 1.00 1.00 O ATOM 358 CB ASN A 26 5.936 -8.204 -3.463 1.00 1.00 C ATOM 359 CG ASN A 26 7.389 -8.556 -3.114 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.289 -7.748 -3.237 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.661 -9.751 -2.674 1.00 1.00 N ATOM 0 H ASN A 26 5.563 -8.615 -1.016 1.00 1.00 H new ATOM 0 HA ASN A 26 6.043 -6.195 -2.639 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.304 -9.087 -3.370 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.869 -7.872 -4.499 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.621 -10.001 -2.437 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.914 -10.437 -2.567 1.00 1.00 H new ATOM 368 N LYS A 27 3.353 -6.283 -1.795 1.00 1.00 N ATOM 369 CA LYS A 27 1.950 -5.825 -1.744 1.00 1.00 C ATOM 370 C LYS A 27 1.960 -4.482 -0.998 1.00 1.00 C ATOM 371 O LYS A 27 1.349 -3.523 -1.424 1.00 1.00 O ATOM 372 CB LYS A 27 1.114 -6.851 -0.969 1.00 1.00 C ATOM 373 CG LYS A 27 1.070 -8.242 -1.663 1.00 1.00 C ATOM 374 CD LYS A 27 -0.046 -8.364 -2.731 1.00 1.00 C ATOM 375 CE LYS A 27 0.108 -7.368 -3.891 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.883 -7.662 -4.951 1.00 1.00 N ATOM 0 H LYS A 27 3.808 -6.235 -0.883 1.00 1.00 H new ATOM 0 HA LYS A 27 1.521 -5.716 -2.740 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.525 -6.964 0.034 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.097 -6.474 -0.857 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.034 -8.436 -2.133 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.924 -9.013 -0.906 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.047 -9.378 -3.130 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.014 -8.208 -2.254 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.029 -6.350 -3.527 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.117 -7.427 -4.299 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.770 -6.983 -5.730 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.733 -8.627 -5.309 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.843 -7.583 -4.560 1.00 1.00 H new ATOM 390 N SER A 28 2.672 -4.484 0.092 1.00 1.00 N ATOM 391 CA SER A 28 2.799 -3.274 0.955 1.00 1.00 C ATOM 392 C SER A 28 3.911 -3.508 1.978 1.00 1.00 C ATOM 393 O SER A 28 4.446 -4.593 2.102 1.00 1.00 O ATOM 394 CB SER A 28 1.451 -3.023 1.669 1.00 1.00 C ATOM 395 OG SER A 28 1.618 -1.779 2.335 1.00 1.00 O ATOM 0 H SER A 28 3.187 -5.297 0.432 1.00 1.00 H new ATOM 0 HA SER A 28 3.049 -2.400 0.353 1.00 1.00 H new ATOM 0 HB2 SER A 28 0.628 -2.982 0.956 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.223 -3.822 2.375 1.00 1.00 H new ATOM 0 HG SER A 28 0.794 -1.551 2.814 1.00 1.00 H new ATOM 401 N CYS A 29 4.226 -2.458 2.681 1.00 1.00 N ATOM 402 CA CYS A 29 5.272 -2.522 3.718 1.00 1.00 C ATOM 403 C CYS A 29 4.694 -2.250 5.101 1.00 1.00 C ATOM 404 O CYS A 29 3.628 -1.687 5.253 1.00 1.00 O ATOM 405 CB CYS A 29 6.347 -1.509 3.449 1.00 1.00 C ATOM 406 SG CYS A 29 7.547 -1.263 4.781 1.00 1.00 S ATOM 0 H CYS A 29 3.789 -1.543 2.573 1.00 1.00 H new ATOM 0 HA CYS A 29 5.690 -3.528 3.690 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.886 -1.809 2.550 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.872 -0.552 3.232 1.00 1.00 H new ATOM 411 N LYS A 30 5.468 -2.678 6.057 1.00 1.00 N ATOM 412 CA LYS A 30 5.126 -2.523 7.497 1.00 1.00 C ATOM 413 C LYS A 30 6.297 -1.783 8.156 1.00 1.00 C ATOM 414 O LYS A 30 7.439 -2.198 8.070 1.00 1.00 O ATOM 415 CB LYS A 30 4.922 -3.936 8.087 1.00 1.00 C ATOM 416 CG LYS A 30 4.976 -3.950 9.646 1.00 1.00 C ATOM 417 CD LYS A 30 3.908 -3.023 10.288 1.00 1.00 C ATOM 418 CE LYS A 30 2.494 -3.568 10.027 1.00 1.00 C ATOM 419 NZ LYS A 30 1.481 -2.671 10.659 1.00 1.00 N ATOM 0 H LYS A 30 6.358 -3.147 5.891 1.00 1.00 H new ATOM 0 HA LYS A 30 4.212 -1.953 7.663 1.00 1.00 H new ATOM 0 HB2 LYS A 30 3.960 -4.328 7.757 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.689 -4.603 7.695 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.828 -4.970 10.002 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.967 -3.638 9.975 1.00 1.00 H new ATOM 0 HD2 LYS A 30 4.082 -2.947 11.361 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.998 -2.017 9.878 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.313 -3.637 8.954 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.403 -4.576 10.431 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.527 -3.044 10.480 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.648 -2.627 11.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.561 -1.717 10.254 1.00 1.00 H new ATOM 433 N CYS A 31 5.937 -0.700 8.792 1.00 1.00 N ATOM 434 CA CYS A 31 6.906 0.166 9.508 1.00 1.00 C ATOM 435 C CYS A 31 6.622 0.037 11.000 1.00 1.00 C ATOM 436 O CYS A 31 5.530 -0.318 11.392 1.00 1.00 O ATOM 437 CB CYS A 31 6.678 1.605 9.003 1.00 1.00 C ATOM 438 SG CYS A 31 7.537 3.019 9.741 1.00 1.00 S ATOM 0 H CYS A 31 4.972 -0.372 8.843 1.00 1.00 H new ATOM 0 HA CYS A 31 7.945 -0.113 9.330 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.919 1.609 7.940 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.610 1.804 9.089 1.00 1.00 H new ATOM 443 N TYR A 32 7.614 0.332 11.795 1.00 1.00 N ATOM 444 CA TYR A 32 7.497 0.256 13.247 1.00 1.00 C ATOM 445 C TYR A 32 7.251 1.681 13.610 1.00 1.00 C ATOM 446 O TYR A 32 6.110 2.065 13.801 1.00 1.00 O ATOM 447 CB TYR A 32 8.827 -0.342 13.640 1.00 1.00 C ATOM 448 CG TYR A 32 8.623 -1.779 14.140 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.146 -2.740 13.262 1.00 1.00 C ATOM 450 CD2 TYR A 32 8.902 -2.141 15.442 1.00 1.00 C ATOM 451 CE1 TYR A 32 7.954 -4.036 13.678 1.00 1.00 C ATOM 452 CE2 TYR A 32 8.705 -3.444 15.859 1.00 1.00 C ATOM 453 CZ TYR A 32 8.229 -4.399 14.977 1.00 1.00 C ATOM 454 OH TYR A 32 8.032 -5.701 15.394 1.00 1.00 O ATOM 0 H TYR A 32 8.531 0.633 11.466 1.00 1.00 H new ATOM 0 HA TYR A 32 6.721 -0.341 13.726 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.505 -0.337 12.786 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.292 0.262 14.420 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.923 -2.468 12.241 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.275 -1.404 16.137 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.585 -4.774 12.981 1.00 1.00 H new ATOM 0 HE2 TYR A 32 8.924 -3.719 16.880 1.00 1.00 H new ATOM 0 HH TYR A 32 8.277 -5.782 16.339 1.00 1.00 H new ATOM 464 N GLY A 33 8.325 2.398 13.705 1.00 1.00 N ATOM 465 CA GLY A 33 8.342 3.808 14.022 1.00 1.00 C ATOM 466 C GLY A 33 7.045 4.551 13.686 1.00 1.00 C ATOM 467 O GLY A 33 6.485 5.285 14.477 1.00 1.00 O ATOM 0 H GLY A 33 9.257 2.010 13.560 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.548 3.926 15.086 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.165 4.278 13.484 1.00 1.00 H new ATOM 471 N CYS A 34 6.641 4.283 12.468 1.00 1.00 N ATOM 472 CA CYS A 34 5.422 4.846 11.852 1.00 1.00 C ATOM 473 C CYS A 34 4.370 3.751 11.639 1.00 1.00 C ATOM 474 O CYS A 34 3.193 3.944 11.859 1.00 1.00 O ATOM 475 CB CYS A 34 5.813 5.502 10.511 1.00 1.00 C ATOM 476 SG CYS A 34 6.439 4.583 9.081 1.00 1.00 S ATOM 0 H CYS A 34 7.150 3.654 11.847 1.00 1.00 H new ATOM 0 HA CYS A 34 4.984 5.595 12.512 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.930 6.039 10.165 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.569 6.251 10.747 1.00 1.00 H new