USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 SER OG : rot 80:sc= 1.57 USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0.548 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 145:sc= -0.114 (180deg=-0.855) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -146:sc= -0.181 (180deg=-1.25!) USER MOD Single : A 14 LYS NZ :NH3+ -119:sc= -0.0155 (180deg=-0.144) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.238 F(o=-2.6!,f=-0.24) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.915! X(o=-0.92!,f=-0.56) USER MOD Single : A 23 HIS : no HD1:sc= -0.195 K(o=-0.2,f=-0.77) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.830 10.125 -0.230 1.00 0.00 N ATOM 2 CA SER A 1 0.952 9.524 -1.553 1.00 0.00 C ATOM 3 C SER A 1 1.505 8.106 -1.449 1.00 0.00 C ATOM 4 O SER A 1 2.702 7.882 -1.622 1.00 0.00 O ATOM 5 CB SER A 1 1.876 10.370 -2.428 1.00 0.00 C ATOM 6 OG SER A 1 1.094 11.268 -3.206 1.00 0.00 O ATOM 0 H1 SER A 1 0.452 11.090 -0.320 1.00 0.00 H new ATOM 0 H2 SER A 1 0.185 9.554 0.353 1.00 0.00 H new ATOM 0 H3 SER A 1 1.766 10.161 0.223 1.00 0.00 H new ATOM 0 HA SER A 1 -0.039 9.483 -2.005 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.577 10.926 -1.805 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.468 9.727 -3.079 1.00 0.00 H new ATOM 0 HG SER A 1 1.684 11.813 -3.767 1.00 0.00 H new ATOM 12 N CYS A 2 0.623 7.153 -1.164 1.00 0.00 N ATOM 13 CA CYS A 2 1.036 5.760 -1.034 1.00 0.00 C ATOM 14 C CYS A 2 -0.008 4.833 -1.650 1.00 0.00 C ATOM 15 O CYS A 2 0.317 3.744 -2.124 1.00 0.00 O ATOM 16 CB CYS A 2 1.228 5.407 0.442 1.00 0.00 C ATOM 17 SG CYS A 2 -0.108 4.310 0.978 1.00 0.00 S ATOM 0 H CYS A 2 -0.373 7.317 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 2 1.980 5.629 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.193 4.921 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.233 6.314 1.046 1.00 0.00 H new ATOM 22 N LYS A 3 -1.263 5.272 -1.638 1.00 0.00 N ATOM 23 CA LYS A 3 -2.348 4.469 -2.190 1.00 0.00 C ATOM 24 C LYS A 3 -2.241 4.395 -3.709 1.00 0.00 C ATOM 25 O LYS A 3 -2.539 5.363 -4.410 1.00 0.00 O ATOM 26 CB LYS A 3 -3.698 5.075 -1.800 1.00 0.00 C ATOM 27 CG LYS A 3 -3.717 5.354 -0.295 1.00 0.00 C ATOM 28 CD LYS A 3 -5.155 5.608 0.158 1.00 0.00 C ATOM 29 CE LYS A 3 -5.167 6.693 1.236 1.00 0.00 C ATOM 30 NZ LYS A 3 -6.546 6.835 1.784 1.00 0.00 N ATOM 0 H LYS A 3 -1.552 6.172 -1.255 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.272 3.461 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.868 5.998 -2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.505 4.392 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.298 4.507 0.248 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.094 6.219 -0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.765 5.917 -0.691 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.592 4.689 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.472 6.435 2.035 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.832 7.641 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.554 7.573 2.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.198 7.100 1.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.849 5.931 2.199 1.00 0.00 H new ATOM 44 N LYS A 4 -1.814 3.242 -4.213 1.00 0.00 N ATOM 45 CA LYS A 4 -1.679 3.052 -5.652 1.00 0.00 C ATOM 46 C LYS A 4 -0.637 4.008 -6.225 1.00 0.00 C ATOM 47 O LYS A 4 -0.388 4.022 -7.430 1.00 0.00 O ATOM 48 CB LYS A 4 -3.025 3.291 -6.339 1.00 0.00 C ATOM 49 CG LYS A 4 -4.153 2.766 -5.450 1.00 0.00 C ATOM 50 CD LYS A 4 -5.311 2.284 -6.325 1.00 0.00 C ATOM 51 CE LYS A 4 -5.820 3.443 -7.183 1.00 0.00 C ATOM 52 NZ LYS A 4 -5.317 3.289 -8.578 1.00 0.00 N ATOM 0 H LYS A 4 -1.557 2.431 -3.651 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.354 2.028 -5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.164 4.355 -6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.046 2.788 -7.306 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.789 1.949 -4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.495 3.552 -4.776 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.982 1.463 -6.962 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.117 1.899 -5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.910 3.461 -7.178 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.483 4.392 -6.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.037 3.630 -9.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.445 3.844 -8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.117 2.286 -8.766 1.00 0.00 H new ATOM 66 N GLU A 5 -0.030 4.804 -5.351 1.00 0.00 N ATOM 67 CA GLU A 5 0.989 5.757 -5.780 1.00 0.00 C ATOM 68 C GLU A 5 2.385 5.204 -5.514 1.00 0.00 C ATOM 69 O GLU A 5 3.240 5.197 -6.400 1.00 0.00 O ATOM 70 CB GLU A 5 0.812 7.081 -5.034 1.00 0.00 C ATOM 71 CG GLU A 5 -0.271 7.915 -5.723 1.00 0.00 C ATOM 72 CD GLU A 5 0.331 8.688 -6.891 1.00 0.00 C ATOM 73 OE1 GLU A 5 1.386 9.273 -6.708 1.00 0.00 O ATOM 74 OE2 GLU A 5 -0.272 8.683 -7.951 1.00 0.00 O ATOM 0 H GLU A 5 -0.223 4.809 -4.349 1.00 0.00 H new ATOM 0 HA GLU A 5 0.875 5.925 -6.851 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.535 6.892 -3.997 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.753 7.630 -5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.070 7.265 -6.080 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.718 8.607 -5.009 1.00 0.00 H new ATOM 81 N CYS A 6 2.610 4.740 -4.288 1.00 0.00 N ATOM 82 CA CYS A 6 3.906 4.182 -3.919 1.00 0.00 C ATOM 83 C CYS A 6 4.192 2.917 -4.721 1.00 0.00 C ATOM 84 O CYS A 6 5.335 2.467 -4.801 1.00 0.00 O ATOM 85 CB CYS A 6 3.927 3.857 -2.425 1.00 0.00 C ATOM 86 SG CYS A 6 5.221 2.635 -2.092 1.00 0.00 S ATOM 0 H CYS A 6 1.918 4.739 -3.539 1.00 0.00 H new ATOM 0 HA CYS A 6 4.676 4.921 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.110 4.763 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.957 3.470 -2.112 1.00 0.00 H new ATOM 91 N SER A 7 3.147 2.348 -5.314 1.00 0.00 N ATOM 92 CA SER A 7 3.300 1.137 -6.113 1.00 0.00 C ATOM 93 C SER A 7 4.558 1.216 -6.970 1.00 0.00 C ATOM 94 O SER A 7 5.024 2.305 -7.307 1.00 0.00 O ATOM 95 CB SER A 7 2.078 0.949 -7.012 1.00 0.00 C ATOM 96 OG SER A 7 2.246 -0.229 -7.790 1.00 0.00 O ATOM 0 H SER A 7 2.192 2.703 -5.257 1.00 0.00 H new ATOM 0 HA SER A 7 3.388 0.286 -5.437 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.175 0.874 -6.407 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.954 1.814 -7.663 1.00 0.00 H new ATOM 0 HG SER A 7 2.017 -1.014 -7.249 1.00 0.00 H new ATOM 102 N GLY A 8 5.104 0.056 -7.320 1.00 0.00 N ATOM 103 CA GLY A 8 6.312 0.007 -8.136 1.00 0.00 C ATOM 104 C GLY A 8 5.972 -0.259 -9.598 1.00 0.00 C ATOM 105 O GLY A 8 5.518 0.634 -10.312 1.00 0.00 O ATOM 0 H GLY A 8 4.733 -0.856 -7.054 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.852 0.950 -8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.975 -0.775 -7.765 1.00 0.00 H new ATOM 109 N SER A 9 6.197 -1.493 -10.038 1.00 0.00 N ATOM 110 CA SER A 9 5.913 -1.865 -11.419 1.00 0.00 C ATOM 111 C SER A 9 4.735 -2.832 -11.482 1.00 0.00 C ATOM 112 O SER A 9 4.033 -2.905 -12.490 1.00 0.00 O ATOM 113 CB SER A 9 7.144 -2.517 -12.047 1.00 0.00 C ATOM 114 OG SER A 9 7.371 -3.779 -11.434 1.00 0.00 O ATOM 0 H SER A 9 6.572 -2.247 -9.463 1.00 0.00 H new ATOM 0 HA SER A 9 5.657 -0.962 -11.974 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.996 -2.642 -13.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.015 -1.875 -11.918 1.00 0.00 H new ATOM 0 HG SER A 9 8.159 -4.201 -11.836 1.00 0.00 H new ATOM 120 N ARG A 10 4.524 -3.571 -10.398 1.00 0.00 N ATOM 121 CA ARG A 10 3.426 -4.530 -10.341 1.00 0.00 C ATOM 122 C ARG A 10 3.074 -4.856 -8.893 1.00 0.00 C ATOM 123 O ARG A 10 2.075 -5.522 -8.622 1.00 0.00 O ATOM 124 CB ARG A 10 3.814 -5.815 -11.075 1.00 0.00 C ATOM 125 CG ARG A 10 5.100 -6.381 -10.469 1.00 0.00 C ATOM 126 CD ARG A 10 4.793 -7.704 -9.766 1.00 0.00 C ATOM 127 NE ARG A 10 5.995 -8.227 -9.128 1.00 0.00 N ATOM 128 CZ ARG A 10 6.998 -8.719 -9.849 1.00 0.00 C ATOM 129 NH1 ARG A 10 6.916 -8.739 -11.151 1.00 0.00 N ATOM 130 NH2 ARG A 10 8.063 -9.182 -9.254 1.00 0.00 N ATOM 0 H ARG A 10 5.094 -3.526 -9.553 1.00 0.00 H new ATOM 0 HA ARG A 10 2.556 -4.085 -10.824 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.010 -6.547 -10.998 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.959 -5.611 -12.136 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.845 -6.536 -11.249 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.524 -5.670 -9.760 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.012 -7.555 -9.020 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.411 -8.427 -10.487 1.00 0.00 H new ATOM 0 HE ARG A 10 6.068 -8.215 -8.111 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.083 -8.377 -11.615 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.685 -9.116 -11.705 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.126 -9.166 -8.236 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.833 -9.560 -9.807 1.00 0.00 H new ATOM 144 N ARG A 11 3.902 -4.383 -7.967 1.00 0.00 N ATOM 145 CA ARG A 11 3.670 -4.634 -6.549 1.00 0.00 C ATOM 146 C ARG A 11 3.113 -3.388 -5.869 1.00 0.00 C ATOM 147 O ARG A 11 3.367 -2.265 -6.303 1.00 0.00 O ATOM 148 CB ARG A 11 4.979 -5.045 -5.871 1.00 0.00 C ATOM 149 CG ARG A 11 4.669 -5.748 -4.548 1.00 0.00 C ATOM 150 CD ARG A 11 5.974 -6.023 -3.799 1.00 0.00 C ATOM 151 NE ARG A 11 6.746 -7.050 -4.489 1.00 0.00 N ATOM 152 CZ ARG A 11 7.650 -6.728 -5.409 1.00 0.00 C ATOM 153 NH1 ARG A 11 7.859 -5.475 -5.708 1.00 0.00 N ATOM 154 NH2 ARG A 11 8.328 -7.665 -6.013 1.00 0.00 N ATOM 0 H ARG A 11 4.733 -3.828 -8.170 1.00 0.00 H new ATOM 0 HA ARG A 11 2.943 -5.441 -6.456 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.546 -5.709 -6.524 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.600 -4.167 -5.692 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.012 -5.127 -3.939 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.141 -6.683 -4.736 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.559 -5.106 -3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.756 -6.345 -2.781 1.00 0.00 H new ATOM 0 HE ARG A 11 6.590 -8.032 -4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.329 -4.743 -5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.553 -5.228 -6.414 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.164 -8.644 -5.779 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.022 -7.418 -6.719 1.00 0.00 H new ATOM 168 N THR A 12 2.350 -3.596 -4.800 1.00 0.00 N ATOM 169 CA THR A 12 1.757 -2.482 -4.069 1.00 0.00 C ATOM 170 C THR A 12 1.427 -2.894 -2.638 1.00 0.00 C ATOM 171 O THR A 12 1.434 -2.067 -1.727 1.00 0.00 O ATOM 172 CB THR A 12 0.482 -2.014 -4.774 1.00 0.00 C ATOM 173 OG1 THR A 12 0.792 -1.634 -6.108 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.108 -0.818 -4.025 1.00 0.00 C ATOM 0 H THR A 12 2.129 -4.518 -4.423 1.00 0.00 H new ATOM 0 HA THR A 12 2.478 -1.665 -4.042 1.00 0.00 H new ATOM 0 HB THR A 12 -0.245 -2.826 -4.787 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.024 -1.335 -6.561 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.016 -0.486 -4.528 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.346 -1.111 -3.002 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.617 -0.004 -4.010 1.00 0.00 H new ATOM 182 N LYS A 13 1.139 -4.177 -2.449 1.00 0.00 N ATOM 183 CA LYS A 13 0.823 -4.692 -1.121 1.00 0.00 C ATOM 184 C LYS A 13 1.839 -4.194 -0.098 1.00 0.00 C ATOM 185 O LYS A 13 1.608 -4.272 1.108 1.00 0.00 O ATOM 186 CB LYS A 13 0.823 -6.221 -1.141 1.00 0.00 C ATOM 187 CG LYS A 13 -0.458 -6.724 -1.810 1.00 0.00 C ATOM 188 CD LYS A 13 -0.382 -8.242 -1.984 1.00 0.00 C ATOM 189 CE LYS A 13 -0.086 -8.574 -3.447 1.00 0.00 C ATOM 190 NZ LYS A 13 -1.174 -8.035 -4.310 1.00 0.00 N ATOM 0 H LYS A 13 1.118 -4.875 -3.192 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.166 -4.333 -0.838 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.696 -6.588 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.891 -6.608 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.325 -6.460 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.588 -6.242 -2.779 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.397 -8.654 -1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.322 -8.701 -1.679 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.872 -8.145 -3.741 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.006 -9.653 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.325 -8.673 -5.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.052 -7.963 -3.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.906 -7.092 -4.658 1.00 0.00 H new ATOM 204 N LYS A 14 2.964 -3.683 -0.588 1.00 0.00 N ATOM 205 CA LYS A 14 4.010 -3.178 0.294 1.00 0.00 C ATOM 206 C LYS A 14 3.541 -1.915 1.011 1.00 0.00 C ATOM 207 O LYS A 14 3.344 -1.918 2.226 1.00 0.00 O ATOM 208 CB LYS A 14 5.271 -2.869 -0.515 1.00 0.00 C ATOM 209 CG LYS A 14 6.434 -2.591 0.438 1.00 0.00 C ATOM 210 CD LYS A 14 7.697 -2.288 -0.370 1.00 0.00 C ATOM 211 CE LYS A 14 8.320 -0.982 0.125 1.00 0.00 C ATOM 212 NZ LYS A 14 7.453 0.163 -0.270 1.00 0.00 N ATOM 0 H LYS A 14 3.174 -3.608 -1.583 1.00 0.00 H new ATOM 0 HA LYS A 14 4.234 -3.943 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.513 -3.709 -1.166 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.100 -2.006 -1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.193 -1.748 1.086 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.602 -3.452 1.085 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.411 -3.105 -0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.453 -2.208 -1.429 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.434 -1.009 1.209 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.317 -0.859 -0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.986 0.804 -0.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.617 -0.193 -0.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.150 0.678 0.581 1.00 0.00 H new ATOM 226 N CYS A 15 3.366 -0.840 0.252 1.00 0.00 N ATOM 227 CA CYS A 15 2.924 0.426 0.827 1.00 0.00 C ATOM 228 C CYS A 15 1.451 0.351 1.217 1.00 0.00 C ATOM 229 O CYS A 15 1.041 0.905 2.237 1.00 0.00 O ATOM 230 CB CYS A 15 3.130 1.558 -0.181 1.00 0.00 C ATOM 231 SG CYS A 15 4.212 0.988 -1.515 1.00 0.00 S ATOM 0 H CYS A 15 3.522 -0.818 -0.756 1.00 0.00 H new ATOM 0 HA CYS A 15 3.516 0.624 1.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.170 1.876 -0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.570 2.424 0.313 1.00 0.00 H new ATOM 236 N MET A 16 0.661 -0.337 0.400 1.00 0.00 N ATOM 237 CA MET A 16 -0.763 -0.484 0.673 1.00 0.00 C ATOM 238 C MET A 16 -0.986 -1.020 2.084 1.00 0.00 C ATOM 239 O MET A 16 -1.673 -0.397 2.894 1.00 0.00 O ATOM 240 CB MET A 16 -1.396 -1.437 -0.342 1.00 0.00 C ATOM 241 CG MET A 16 -2.801 -0.947 -0.697 1.00 0.00 C ATOM 242 SD MET A 16 -2.680 0.541 -1.720 1.00 0.00 S ATOM 243 CE MET A 16 -4.427 1.010 -1.646 1.00 0.00 C ATOM 0 H MET A 16 0.980 -0.799 -0.452 1.00 0.00 H new ATOM 0 HA MET A 16 -1.231 0.497 0.590 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.780 -1.490 -1.240 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.445 -2.445 0.071 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.345 -1.726 -1.232 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.363 -0.732 0.212 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.584 1.922 -2.222 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.037 0.209 -2.063 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.714 1.182 -0.609 1.00 0.00 H new ATOM 253 N GLN A 17 -0.400 -2.177 2.370 1.00 0.00 N ATOM 254 CA GLN A 17 -0.546 -2.792 3.685 1.00 0.00 C ATOM 255 C GLN A 17 0.030 -1.884 4.767 1.00 0.00 C ATOM 256 O GLN A 17 -0.571 -1.707 5.828 1.00 0.00 O ATOM 257 CB GLN A 17 0.172 -4.142 3.714 1.00 0.00 C ATOM 258 CG GLN A 17 -0.257 -4.923 4.957 1.00 0.00 C ATOM 259 CD GLN A 17 -1.630 -5.545 4.734 1.00 0.00 C ATOM 260 OE1 GLN A 17 -2.294 -5.265 3.646 1.00 0.00 O flip ATOM 261 NE2 GLN A 17 -2.112 -6.308 5.573 1.00 0.00 N flip ATOM 0 H GLN A 17 0.177 -2.705 1.715 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.608 -2.942 3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.065 -4.711 2.815 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.252 -3.991 3.721 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.473 -5.702 5.177 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.285 -4.260 5.821 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.592 -6.526 6.423 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.031 -6.722 5.418 1.00 0.00 H new ATOM 270 N LYS A 18 1.196 -1.309 4.492 1.00 0.00 N ATOM 271 CA LYS A 18 1.842 -0.416 5.448 1.00 0.00 C ATOM 272 C LYS A 18 0.954 0.789 5.739 1.00 0.00 C ATOM 273 O LYS A 18 0.915 1.286 6.864 1.00 0.00 O ATOM 274 CB LYS A 18 3.186 0.058 4.893 1.00 0.00 C ATOM 275 CG LYS A 18 4.323 -0.643 5.638 1.00 0.00 C ATOM 276 CD LYS A 18 4.348 -2.124 5.256 1.00 0.00 C ATOM 277 CE LYS A 18 5.353 -2.863 6.139 1.00 0.00 C ATOM 278 NZ LYS A 18 4.634 -3.850 6.994 1.00 0.00 N ATOM 0 H LYS A 18 1.710 -1.444 3.622 1.00 0.00 H new ATOM 0 HA LYS A 18 2.006 -0.964 6.376 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.248 -0.159 3.827 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.276 1.139 5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.276 -0.177 5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.187 -0.537 6.714 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.355 -2.558 5.376 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.620 -2.235 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.091 -3.372 5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.896 -2.153 6.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.318 -4.353 7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.946 -3.353 7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.135 -4.534 6.390 1.00 0.00 H new ATOM 292 N CYS A 19 0.242 1.255 4.718 1.00 0.00 N ATOM 293 CA CYS A 19 -0.640 2.404 4.876 1.00 0.00 C ATOM 294 C CYS A 19 -1.882 2.021 5.674 1.00 0.00 C ATOM 295 O CYS A 19 -2.365 2.797 6.500 1.00 0.00 O ATOM 296 CB CYS A 19 -1.056 2.935 3.503 1.00 0.00 C ATOM 297 SG CYS A 19 0.088 4.240 2.988 1.00 0.00 S ATOM 0 H CYS A 19 0.258 0.857 3.779 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.100 3.181 5.418 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.054 2.126 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.073 3.324 3.545 1.00 0.00 H new ATOM 302 N ASN A 20 -2.395 0.821 5.421 1.00 0.00 N ATOM 303 CA ASN A 20 -3.582 0.346 6.123 1.00 0.00 C ATOM 304 C ASN A 20 -3.328 0.282 7.625 1.00 0.00 C ATOM 305 O ASN A 20 -4.223 0.544 8.427 1.00 0.00 O ATOM 306 CB ASN A 20 -3.970 -1.042 5.609 1.00 0.00 C ATOM 307 CG ASN A 20 -5.428 -1.335 5.952 1.00 0.00 C ATOM 308 OD1 ASN A 20 -6.170 -1.852 5.117 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.883 -1.034 7.137 1.00 0.00 N ATOM 0 H ASN A 20 -2.011 0.165 4.741 1.00 0.00 H new ATOM 0 HA ASN A 20 -4.397 1.045 5.935 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.824 -1.094 4.530 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -3.324 -1.798 6.055 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.856 -1.227 7.374 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.266 -0.606 7.827 1.00 0.00 H new ATOM 316 N ARG A 21 -2.101 -0.066 7.998 1.00 0.00 N ATOM 317 CA ARG A 21 -1.738 -0.158 9.408 1.00 0.00 C ATOM 318 C ARG A 21 -1.499 1.232 9.990 1.00 0.00 C ATOM 319 O ARG A 21 -2.044 1.578 11.039 1.00 0.00 O ATOM 320 CB ARG A 21 -0.476 -1.006 9.569 1.00 0.00 C ATOM 321 CG ARG A 21 -0.394 -1.534 11.002 1.00 0.00 C ATOM 322 CD ARG A 21 0.845 -2.418 11.150 1.00 0.00 C ATOM 323 NE ARG A 21 1.785 -1.816 12.089 1.00 0.00 N ATOM 324 CZ ARG A 21 2.991 -2.339 12.284 1.00 0.00 C ATOM 325 NH1 ARG A 21 3.352 -3.410 11.631 1.00 0.00 N ATOM 326 NH2 ARG A 21 3.815 -1.783 13.131 1.00 0.00 N ATOM 0 H ARG A 21 -1.346 -0.288 7.349 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.561 -0.629 9.946 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.492 -1.837 8.864 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.407 -0.410 9.339 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.346 -0.702 11.705 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.291 -2.104 11.243 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.554 -3.408 11.500 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.324 -2.551 10.180 1.00 0.00 H new ATOM 0 HE ARG A 21 1.512 -0.979 12.605 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.708 -3.846 10.971 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.278 -3.811 11.781 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.533 -0.947 13.643 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.741 -2.185 13.281 1.00 0.00 H new ATOM 340 N GLU A 22 -0.681 2.023 9.305 1.00 0.00 N ATOM 341 CA GLU A 22 -0.378 3.374 9.762 1.00 0.00 C ATOM 342 C GLU A 22 -1.660 4.110 10.144 1.00 0.00 C ATOM 343 O GLU A 22 -1.651 4.980 11.014 1.00 0.00 O ATOM 344 CB GLU A 22 0.348 4.148 8.661 1.00 0.00 C ATOM 345 CG GLU A 22 1.810 3.703 8.602 1.00 0.00 C ATOM 346 CD GLU A 22 2.441 4.153 7.289 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.042 5.193 6.790 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.312 3.452 6.803 1.00 0.00 O ATOM 0 H GLU A 22 -0.218 1.754 8.437 1.00 0.00 H new ATOM 0 HA GLU A 22 0.264 3.305 10.640 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.135 3.973 7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.291 5.219 8.856 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.361 4.125 9.443 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.872 2.618 8.692 1.00 0.00 H new ATOM 355 N HIS A 23 -2.759 3.754 9.486 1.00 0.00 N ATOM 356 CA HIS A 23 -4.044 4.381 9.772 1.00 0.00 C ATOM 357 C HIS A 23 -4.652 3.801 11.045 1.00 0.00 C ATOM 358 O HIS A 23 -5.408 4.473 11.745 1.00 0.00 O ATOM 359 CB HIS A 23 -5.004 4.161 8.601 1.00 0.00 C ATOM 360 CG HIS A 23 -4.540 4.962 7.416 1.00 0.00 C ATOM 361 ND1 HIS A 23 -3.394 5.741 7.453 1.00 0.00 N ATOM 362 CD2 HIS A 23 -5.057 5.116 6.153 1.00 0.00 C ATOM 363 CE1 HIS A 23 -3.260 6.323 6.247 1.00 0.00 C ATOM 364 NE2 HIS A 23 -4.247 5.976 5.417 1.00 0.00 N ATOM 0 H HIS A 23 -2.786 3.041 8.757 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.882 5.449 9.914 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.045 3.102 8.344 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.013 4.460 8.883 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.956 4.642 5.787 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.452 6.990 5.983 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.379 6.277 4.451 1.00 0.00 H new ATOM 373 N GLY A 24 -4.315 2.550 11.340 1.00 0.00 N ATOM 374 CA GLY A 24 -4.834 1.889 12.532 1.00 0.00 C ATOM 375 C GLY A 24 -3.783 1.856 13.636 1.00 0.00 C ATOM 376 O GLY A 24 -3.869 1.050 14.562 1.00 0.00 O ATOM 0 H GLY A 24 -3.689 1.977 10.774 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.722 2.412 12.885 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.140 0.872 12.285 1.00 0.00 H new ATOM 380 N HIS A 25 -2.795 2.739 13.533 1.00 0.00 N ATOM 381 CA HIS A 25 -1.731 2.798 14.528 1.00 0.00 C ATOM 382 C HIS A 25 -2.190 3.575 15.757 1.00 0.00 C ATOM 383 O HIS A 25 -3.064 4.437 15.662 1.00 0.00 O ATOM 384 CB HIS A 25 -0.493 3.470 13.930 1.00 0.00 C ATOM 385 CG HIS A 25 0.729 3.046 14.698 1.00 0.00 C ATOM 386 ND1 HIS A 25 1.278 3.826 15.703 1.00 0.00 N ATOM 387 CD2 HIS A 25 1.518 1.926 14.617 1.00 0.00 C ATOM 388 CE1 HIS A 25 2.351 3.171 16.184 1.00 0.00 C ATOM 389 NE2 HIS A 25 2.542 2.007 15.558 1.00 0.00 N ATOM 0 H HIS A 25 -2.709 3.418 12.777 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.482 1.780 14.828 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -0.389 3.196 12.880 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -0.601 4.554 13.967 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.368 1.107 13.929 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.981 3.542 16.979 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.279 1.324 15.732 1.00 0.00 H new HETATM 398 N NH2 A 26 -1.648 3.320 16.917 1.00 0.00 N TER 401 NH2 A 26