USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 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 82:sc= 1.12 USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0.954 USER MOD Single : A 1 SER N :NH3+ -148:sc= 0.081 (180deg=-0.341) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0708 USER MOD Single : A 3 LYS NZ :NH3+ -124:sc= -0.0496 (180deg=-0.512) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= -0.0717 (180deg=-0.497) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 159:sc= -0.174 (180deg=-0.904) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 0.185 (180deg=-1.44!) USER MOD Single : A 20 ASN : amide:sc= -0.3 X(o=-0.3,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -0.0886 K(o=-0.089,f=-1.8) USER MOD Single : A 25 HIS : no HD1:sc= -1.02 K(o=-1,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.618 9.914 -1.568 1.00 0.00 N ATOM 2 CA SER A 1 0.764 10.039 -1.121 1.00 0.00 C ATOM 3 C SER A 1 1.427 8.667 -1.039 1.00 0.00 C ATOM 4 O SER A 1 2.640 8.541 -1.208 1.00 0.00 O ATOM 5 CB SER A 1 0.811 10.708 0.252 1.00 0.00 C ATOM 6 OG SER A 1 -0.474 11.232 0.562 1.00 0.00 O ATOM 0 H1 SER A 1 -0.882 10.755 -2.120 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.716 9.066 -2.161 1.00 0.00 H new ATOM 0 H3 SER A 1 -1.244 9.832 -0.742 1.00 0.00 H new ATOM 0 HA SER A 1 1.304 10.651 -1.843 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.115 9.987 1.011 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.553 11.507 0.255 1.00 0.00 H new ATOM 0 HG SER A 1 -0.449 11.661 1.443 1.00 0.00 H new ATOM 12 N CYS A 2 0.623 7.641 -0.779 1.00 0.00 N ATOM 13 CA CYS A 2 1.144 6.283 -0.678 1.00 0.00 C ATOM 14 C CYS A 2 0.156 5.284 -1.274 1.00 0.00 C ATOM 15 O CYS A 2 0.554 4.303 -1.902 1.00 0.00 O ATOM 16 CB CYS A 2 1.402 5.932 0.788 1.00 0.00 C ATOM 17 SG CYS A 2 0.502 4.420 1.210 1.00 0.00 S ATOM 0 H CYS A 2 -0.384 7.723 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 2 2.079 6.230 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.470 5.792 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.081 6.751 1.432 1.00 0.00 H new ATOM 22 N LYS A 3 -1.132 5.541 -1.072 1.00 0.00 N ATOM 23 CA LYS A 3 -2.168 4.656 -1.595 1.00 0.00 C ATOM 24 C LYS A 3 -2.246 4.758 -3.115 1.00 0.00 C ATOM 25 O LYS A 3 -2.403 5.846 -3.667 1.00 0.00 O ATOM 26 CB LYS A 3 -3.524 5.024 -0.988 1.00 0.00 C ATOM 27 CG LYS A 3 -3.340 5.398 0.485 1.00 0.00 C ATOM 28 CD LYS A 3 -4.710 5.509 1.158 1.00 0.00 C ATOM 29 CE LYS A 3 -4.996 4.231 1.947 1.00 0.00 C ATOM 30 NZ LYS A 3 -4.119 4.183 3.152 1.00 0.00 N ATOM 0 H LYS A 3 -1.482 6.347 -0.555 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.913 3.631 -1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.964 5.859 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.214 4.185 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.735 4.645 0.990 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.805 6.344 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.731 6.372 1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.484 5.666 0.407 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.044 4.202 2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.819 3.357 1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.570 3.300 3.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.469 4.995 3.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.706 4.221 4.010 1.00 0.00 H new ATOM 44 N LYS A 4 -2.134 3.616 -3.785 1.00 0.00 N ATOM 45 CA LYS A 4 -2.195 3.588 -5.242 1.00 0.00 C ATOM 46 C LYS A 4 -1.224 4.601 -5.840 1.00 0.00 C ATOM 47 O LYS A 4 -1.329 4.949 -7.016 1.00 0.00 O ATOM 48 CB LYS A 4 -3.613 3.906 -5.712 1.00 0.00 C ATOM 49 CG LYS A 4 -4.599 2.937 -5.059 1.00 0.00 C ATOM 50 CD LYS A 4 -5.907 2.925 -5.852 1.00 0.00 C ATOM 51 CE LYS A 4 -7.007 2.272 -5.014 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.384 3.180 -3.894 1.00 0.00 N ATOM 0 H LYS A 4 -2.002 2.704 -3.347 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.915 2.589 -5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.871 4.933 -5.453 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.674 3.826 -6.797 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.172 1.935 -5.027 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.789 3.236 -4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.193 3.943 -6.117 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.774 2.378 -6.785 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.877 2.064 -5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.660 1.316 -4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.358 2.974 -3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.736 3.032 -3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.322 4.168 -4.212 1.00 0.00 H new ATOM 66 N GLU A 5 -0.285 5.069 -5.022 1.00 0.00 N ATOM 67 CA GLU A 5 0.702 6.046 -5.475 1.00 0.00 C ATOM 68 C GLU A 5 2.119 5.528 -5.248 1.00 0.00 C ATOM 69 O GLU A 5 3.093 6.187 -5.613 1.00 0.00 O ATOM 70 CB GLU A 5 0.515 7.361 -4.722 1.00 0.00 C ATOM 71 CG GLU A 5 -0.833 7.977 -5.098 1.00 0.00 C ATOM 72 CD GLU A 5 -0.655 8.957 -6.254 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.079 8.562 -7.255 1.00 0.00 O ATOM 74 OE2 GLU A 5 -1.096 10.086 -6.120 1.00 0.00 O ATOM 0 H GLU A 5 -0.186 4.789 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 5 0.556 6.211 -6.542 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.560 7.186 -3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.323 8.051 -4.967 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.535 7.192 -5.381 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.260 8.491 -4.237 1.00 0.00 H new ATOM 81 N CYS A 6 2.224 4.345 -4.646 1.00 0.00 N ATOM 82 CA CYS A 6 3.526 3.744 -4.374 1.00 0.00 C ATOM 83 C CYS A 6 3.730 2.493 -5.224 1.00 0.00 C ATOM 84 O CYS A 6 4.850 2.001 -5.363 1.00 0.00 O ATOM 85 CB CYS A 6 3.630 3.377 -2.895 1.00 0.00 C ATOM 86 SG CYS A 6 5.359 3.042 -2.480 1.00 0.00 S ATOM 0 H CYS A 6 1.427 3.787 -4.339 1.00 0.00 H new ATOM 0 HA CYS A 6 4.299 4.470 -4.626 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.248 4.191 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.017 2.501 -2.682 1.00 0.00 H new ATOM 91 N SER A 7 2.642 1.984 -5.791 1.00 0.00 N ATOM 92 CA SER A 7 2.716 0.790 -6.626 1.00 0.00 C ATOM 93 C SER A 7 3.922 0.861 -7.557 1.00 0.00 C ATOM 94 O SER A 7 4.174 1.889 -8.188 1.00 0.00 O ATOM 95 CB SER A 7 1.438 0.650 -7.453 1.00 0.00 C ATOM 96 OG SER A 7 1.224 -0.722 -7.756 1.00 0.00 O ATOM 0 H SER A 7 1.705 2.375 -5.689 1.00 0.00 H new ATOM 0 HA SER A 7 2.824 -0.078 -5.976 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.588 1.049 -6.900 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.521 1.229 -8.373 1.00 0.00 H new ATOM 0 HG SER A 7 0.802 -1.164 -6.990 1.00 0.00 H new ATOM 102 N GLY A 8 4.665 -0.239 -7.639 1.00 0.00 N ATOM 103 CA GLY A 8 5.843 -0.290 -8.497 1.00 0.00 C ATOM 104 C GLY A 8 5.472 -0.744 -9.904 1.00 0.00 C ATOM 105 O GLY A 8 4.935 0.033 -10.693 1.00 0.00 O ATOM 0 H GLY A 8 4.474 -1.100 -7.126 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.310 0.694 -8.539 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.578 -0.973 -8.072 1.00 0.00 H new ATOM 109 N SER A 9 5.765 -2.007 -10.208 1.00 0.00 N ATOM 110 CA SER A 9 5.462 -2.565 -11.524 1.00 0.00 C ATOM 111 C SER A 9 4.449 -3.698 -11.407 1.00 0.00 C ATOM 112 O SER A 9 3.920 -4.175 -12.410 1.00 0.00 O ATOM 113 CB SER A 9 6.741 -3.092 -12.174 1.00 0.00 C ATOM 114 OG SER A 9 7.393 -2.027 -12.856 1.00 0.00 O ATOM 0 H SER A 9 6.210 -2.661 -9.564 1.00 0.00 H new ATOM 0 HA SER A 9 5.037 -1.774 -12.142 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.402 -3.513 -11.416 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.504 -3.895 -12.872 1.00 0.00 H new ATOM 0 HG SER A 9 8.215 -2.360 -13.273 1.00 0.00 H new ATOM 120 N ARG A 10 4.182 -4.122 -10.177 1.00 0.00 N ATOM 121 CA ARG A 10 3.229 -5.199 -9.944 1.00 0.00 C ATOM 122 C ARG A 10 3.023 -5.421 -8.449 1.00 0.00 C ATOM 123 O ARG A 10 2.189 -6.230 -8.042 1.00 0.00 O ATOM 124 CB ARG A 10 3.732 -6.488 -10.591 1.00 0.00 C ATOM 125 CG ARG A 10 5.185 -6.732 -10.177 1.00 0.00 C ATOM 126 CD ARG A 10 5.550 -8.196 -10.428 1.00 0.00 C ATOM 127 NE ARG A 10 5.386 -8.521 -11.840 1.00 0.00 N ATOM 128 CZ ARG A 10 5.591 -9.754 -12.290 1.00 0.00 C ATOM 129 NH1 ARG A 10 5.946 -10.700 -11.462 1.00 0.00 N ATOM 130 NH2 ARG A 10 5.438 -10.021 -13.558 1.00 0.00 N ATOM 0 H ARG A 10 4.608 -3.740 -9.333 1.00 0.00 H new ATOM 0 HA ARG A 10 2.275 -4.918 -10.390 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.109 -7.329 -10.285 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.659 -6.416 -11.676 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.850 -6.079 -10.742 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.319 -6.489 -9.123 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.580 -8.379 -10.122 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.918 -8.845 -9.822 1.00 0.00 H new ATOM 0 HE ARG A 10 5.109 -7.789 -12.494 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.066 -10.492 -10.471 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.104 -11.647 -11.807 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.161 -9.283 -14.205 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.596 -10.968 -13.902 1.00 0.00 H new ATOM 144 N ARG A 11 3.790 -4.698 -7.638 1.00 0.00 N ATOM 145 CA ARG A 11 3.687 -4.822 -6.188 1.00 0.00 C ATOM 146 C ARG A 11 3.008 -3.592 -5.595 1.00 0.00 C ATOM 147 O ARG A 11 3.196 -2.474 -6.074 1.00 0.00 O ATOM 148 CB ARG A 11 5.082 -4.982 -5.577 1.00 0.00 C ATOM 149 CG ARG A 11 4.966 -5.685 -4.220 1.00 0.00 C ATOM 150 CD ARG A 11 5.150 -7.191 -4.409 1.00 0.00 C ATOM 151 NE ARG A 11 6.566 -7.515 -4.527 1.00 0.00 N ATOM 152 CZ ARG A 11 7.340 -7.614 -3.450 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.835 -7.421 -2.263 1.00 0.00 N ATOM 154 NH2 ARG A 11 8.606 -7.905 -3.582 1.00 0.00 N ATOM 0 H ARG A 11 4.486 -4.024 -7.958 1.00 0.00 H new ATOM 0 HA ARG A 11 3.087 -5.702 -5.958 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.720 -5.561 -6.245 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.551 -4.006 -5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.719 -5.299 -3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.993 -5.480 -3.774 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.716 -7.726 -3.564 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.619 -7.520 -5.302 1.00 0.00 H new ATOM 0 HE ARG A 11 6.970 -7.668 -5.451 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.846 -7.194 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.429 -7.497 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.000 -8.056 -4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.201 -7.981 -2.757 1.00 0.00 H new ATOM 168 N THR A 12 2.217 -3.807 -4.548 1.00 0.00 N ATOM 169 CA THR A 12 1.512 -2.710 -3.896 1.00 0.00 C ATOM 170 C THR A 12 1.542 -2.878 -2.380 1.00 0.00 C ATOM 171 O THR A 12 1.464 -1.900 -1.635 1.00 0.00 O ATOM 172 CB THR A 12 0.060 -2.662 -4.379 1.00 0.00 C ATOM 173 OG1 THR A 12 0.023 -2.192 -5.719 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.747 -1.722 -3.485 1.00 0.00 C ATOM 0 H THR A 12 2.049 -4.725 -4.136 1.00 0.00 H new ATOM 0 HA THR A 12 2.012 -1.777 -4.155 1.00 0.00 H new ATOM 0 HB THR A 12 -0.371 -3.662 -4.332 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.906 -2.162 -6.030 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.780 -1.689 -3.830 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.719 -2.084 -2.457 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.318 -0.721 -3.528 1.00 0.00 H new ATOM 182 N LYS A 13 1.655 -4.121 -1.929 1.00 0.00 N ATOM 183 CA LYS A 13 1.690 -4.403 -0.499 1.00 0.00 C ATOM 184 C LYS A 13 3.019 -3.965 0.105 1.00 0.00 C ATOM 185 O LYS A 13 3.293 -4.215 1.280 1.00 0.00 O ATOM 186 CB LYS A 13 1.487 -5.897 -0.263 1.00 0.00 C ATOM 187 CG LYS A 13 0.015 -6.258 -0.493 1.00 0.00 C ATOM 188 CD LYS A 13 -0.220 -7.723 -0.115 1.00 0.00 C ATOM 189 CE LYS A 13 0.602 -8.637 -1.028 1.00 0.00 C ATOM 190 NZ LYS A 13 -0.070 -9.963 -1.135 1.00 0.00 N ATOM 0 H LYS A 13 1.724 -4.944 -2.527 1.00 0.00 H new ATOM 0 HA LYS A 13 0.888 -3.844 -0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.123 -6.472 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.782 -6.158 0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.626 -5.610 0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.251 -6.094 -1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.059 -7.888 0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.279 -7.965 -0.203 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.703 -8.187 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.609 -8.758 -0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.487 -10.585 -1.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.144 -10.392 -0.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.022 -9.838 -1.535 1.00 0.00 H new ATOM 204 N LYS A 14 3.840 -3.311 -0.705 1.00 0.00 N ATOM 205 CA LYS A 14 5.139 -2.836 -0.240 1.00 0.00 C ATOM 206 C LYS A 14 4.973 -1.606 0.645 1.00 0.00 C ATOM 207 O LYS A 14 5.527 -1.539 1.743 1.00 0.00 O ATOM 208 CB LYS A 14 6.031 -2.488 -1.434 1.00 0.00 C ATOM 209 CG LYS A 14 7.427 -2.108 -0.934 1.00 0.00 C ATOM 210 CD LYS A 14 8.358 -1.899 -2.130 1.00 0.00 C ATOM 211 CE LYS A 14 9.736 -1.460 -1.634 1.00 0.00 C ATOM 212 NZ LYS A 14 10.218 -2.415 -0.596 1.00 0.00 N ATOM 0 H LYS A 14 3.633 -3.098 -1.681 1.00 0.00 H new ATOM 0 HA LYS A 14 5.606 -3.631 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.095 -3.338 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.597 -1.662 -1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.376 -1.198 -0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.819 -2.893 -0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.443 -2.822 -2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.944 -1.145 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.440 -1.425 -2.466 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.682 -0.453 -1.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.253 -2.346 -0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.782 -2.182 0.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.956 -3.384 -0.867 1.00 0.00 H new ATOM 226 N CYS A 15 4.203 -0.633 0.160 1.00 0.00 N ATOM 227 CA CYS A 15 3.966 0.596 0.913 1.00 0.00 C ATOM 228 C CYS A 15 2.546 0.617 1.473 1.00 0.00 C ATOM 229 O CYS A 15 2.291 1.193 2.529 1.00 0.00 O ATOM 230 CB CYS A 15 4.173 1.811 0.011 1.00 0.00 C ATOM 231 SG CYS A 15 5.281 1.370 -1.350 1.00 0.00 S ATOM 0 H CYS A 15 3.735 -0.672 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 15 4.674 0.632 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.215 2.153 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.595 2.636 0.585 1.00 0.00 H new ATOM 236 N MET A 16 1.622 -0.015 0.757 1.00 0.00 N ATOM 237 CA MET A 16 0.232 -0.059 1.195 1.00 0.00 C ATOM 238 C MET A 16 0.119 -0.723 2.565 1.00 0.00 C ATOM 239 O MET A 16 -0.663 -0.293 3.410 1.00 0.00 O ATOM 240 CB MET A 16 -0.608 -0.835 0.180 1.00 0.00 C ATOM 241 CG MET A 16 -2.091 -0.527 0.399 1.00 0.00 C ATOM 242 SD MET A 16 -2.559 0.917 -0.586 1.00 0.00 S ATOM 243 CE MET A 16 -4.351 0.679 -0.500 1.00 0.00 C ATOM 0 H MET A 16 1.808 -0.500 -0.121 1.00 0.00 H new ATOM 0 HA MET A 16 -0.138 0.964 1.270 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.315 -0.562 -0.834 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.429 -1.905 0.286 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.698 -1.387 0.115 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.282 -0.337 1.455 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.851 1.475 -1.053 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.611 -0.285 -0.937 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.672 0.704 0.541 1.00 0.00 H new ATOM 253 N GLN A 17 0.904 -1.771 2.776 1.00 0.00 N ATOM 254 CA GLN A 17 0.878 -2.486 4.048 1.00 0.00 C ATOM 255 C GLN A 17 1.152 -1.535 5.209 1.00 0.00 C ATOM 256 O GLN A 17 0.436 -1.538 6.212 1.00 0.00 O ATOM 257 CB GLN A 17 1.927 -3.601 4.037 1.00 0.00 C ATOM 258 CG GLN A 17 1.312 -4.870 3.448 1.00 0.00 C ATOM 259 CD GLN A 17 0.614 -5.669 4.543 1.00 0.00 C ATOM 260 OE1 GLN A 17 1.274 -6.291 5.375 1.00 0.00 O ATOM 261 NE2 GLN A 17 -0.689 -5.691 4.591 1.00 0.00 N ATOM 0 H GLN A 17 1.561 -2.143 2.091 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.114 -2.919 4.180 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.792 -3.296 3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.282 -3.792 5.050 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.599 -4.609 2.666 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.088 -5.477 2.982 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.234 -5.175 3.900 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.164 -6.225 5.319 1.00 0.00 H new ATOM 270 N LYS A 18 2.191 -0.725 5.061 1.00 0.00 N ATOM 271 CA LYS A 18 2.563 0.230 6.099 1.00 0.00 C ATOM 272 C LYS A 18 1.478 1.284 6.265 1.00 0.00 C ATOM 273 O LYS A 18 1.203 1.734 7.378 1.00 0.00 O ATOM 274 CB LYS A 18 3.896 0.906 5.743 1.00 0.00 C ATOM 275 CG LYS A 18 4.728 -0.012 4.838 1.00 0.00 C ATOM 276 CD LYS A 18 4.867 -1.394 5.485 1.00 0.00 C ATOM 277 CE LYS A 18 6.283 -1.917 5.272 1.00 0.00 C ATOM 278 NZ LYS A 18 6.701 -1.655 3.869 1.00 0.00 N ATOM 0 H LYS A 18 2.790 -0.709 4.236 1.00 0.00 H new ATOM 0 HA LYS A 18 2.676 -0.309 7.040 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.709 1.854 5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.452 1.133 6.653 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.252 -0.104 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.714 0.422 4.672 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.648 -1.332 6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.144 -2.085 5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.970 -1.431 5.965 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.323 -2.986 5.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.420 -2.351 3.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.876 -1.734 3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.099 -0.697 3.799 1.00 0.00 H new ATOM 292 N CYS A 19 0.863 1.671 5.156 1.00 0.00 N ATOM 293 CA CYS A 19 -0.194 2.670 5.193 1.00 0.00 C ATOM 294 C CYS A 19 -1.458 2.074 5.797 1.00 0.00 C ATOM 295 O CYS A 19 -2.198 2.754 6.510 1.00 0.00 O ATOM 296 CB CYS A 19 -0.489 3.173 3.779 1.00 0.00 C ATOM 297 SG CYS A 19 0.929 4.115 3.161 1.00 0.00 S ATOM 0 H CYS A 19 1.076 1.311 4.226 1.00 0.00 H new ATOM 0 HA CYS A 19 0.137 3.506 5.810 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.695 2.331 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.381 3.800 3.784 1.00 0.00 H new ATOM 302 N ASN A 20 -1.700 0.800 5.508 1.00 0.00 N ATOM 303 CA ASN A 20 -2.880 0.121 6.029 1.00 0.00 C ATOM 304 C ASN A 20 -2.855 0.104 7.554 1.00 0.00 C ATOM 305 O ASN A 20 -3.865 0.377 8.203 1.00 0.00 O ATOM 306 CB ASN A 20 -2.940 -1.316 5.502 1.00 0.00 C ATOM 307 CG ASN A 20 -4.393 -1.757 5.356 1.00 0.00 C ATOM 308 OD1 ASN A 20 -4.766 -2.344 4.340 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.242 -1.509 6.316 1.00 0.00 N ATOM 0 H ASN A 20 -1.100 0.221 4.921 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.764 0.664 5.694 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.433 -1.381 4.539 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.415 -1.985 6.184 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.215 -1.802 6.225 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.933 -1.023 7.158 1.00 0.00 H new ATOM 316 N ARG A 21 -1.697 -0.221 8.120 1.00 0.00 N ATOM 317 CA ARG A 21 -1.559 -0.270 9.568 1.00 0.00 C ATOM 318 C ARG A 21 -1.625 1.135 10.157 1.00 0.00 C ATOM 319 O ARG A 21 -2.307 1.370 11.154 1.00 0.00 O ATOM 320 CB ARG A 21 -0.224 -0.920 9.943 1.00 0.00 C ATOM 321 CG ARG A 21 -0.280 -1.434 11.386 1.00 0.00 C ATOM 322 CD ARG A 21 -0.479 -2.951 11.385 1.00 0.00 C ATOM 323 NE ARG A 21 -1.435 -3.339 10.353 1.00 0.00 N ATOM 324 CZ ARG A 21 -1.492 -4.590 9.907 1.00 0.00 C ATOM 325 NH1 ARG A 21 -0.685 -5.494 10.392 1.00 0.00 N ATOM 326 NH2 ARG A 21 -2.352 -4.912 8.980 1.00 0.00 N ATOM 0 H ARG A 21 -0.849 -0.452 7.602 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.379 -0.863 9.974 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.007 -1.744 9.263 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.585 -0.197 9.837 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.641 -1.179 11.909 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.096 -0.951 11.923 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.475 -3.449 11.211 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.836 -3.278 12.362 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.069 -2.639 9.968 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.010 -5.241 11.114 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.729 -6.454 10.049 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.980 -4.204 8.598 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.397 -5.872 8.637 1.00 0.00 H new ATOM 340 N GLU A 22 -0.907 2.066 9.533 1.00 0.00 N ATOM 341 CA GLU A 22 -0.888 3.444 10.005 1.00 0.00 C ATOM 342 C GLU A 22 -2.283 4.051 9.931 1.00 0.00 C ATOM 343 O GLU A 22 -2.750 4.680 10.881 1.00 0.00 O ATOM 344 CB GLU A 22 0.080 4.274 9.159 1.00 0.00 C ATOM 345 CG GLU A 22 1.512 4.053 9.652 1.00 0.00 C ATOM 346 CD GLU A 22 2.506 4.507 8.587 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.683 5.706 8.443 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.074 3.649 7.932 1.00 0.00 O ATOM 0 H GLU A 22 -0.336 1.891 8.706 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.556 3.450 11.043 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.002 3.990 8.110 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.179 5.331 9.224 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.677 4.608 10.576 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.668 2.999 9.881 1.00 0.00 H new ATOM 355 N HIS A 23 -2.944 3.855 8.796 1.00 0.00 N ATOM 356 CA HIS A 23 -4.288 4.387 8.604 1.00 0.00 C ATOM 357 C HIS A 23 -5.334 3.380 9.071 1.00 0.00 C ATOM 358 O HIS A 23 -6.508 3.480 8.712 1.00 0.00 O ATOM 359 CB HIS A 23 -4.518 4.714 7.127 1.00 0.00 C ATOM 360 CG HIS A 23 -5.446 5.893 7.013 1.00 0.00 C ATOM 361 ND1 HIS A 23 -6.445 6.140 7.941 1.00 0.00 N ATOM 362 CD2 HIS A 23 -5.537 6.902 6.087 1.00 0.00 C ATOM 363 CE1 HIS A 23 -7.089 7.256 7.557 1.00 0.00 C ATOM 364 NE2 HIS A 23 -6.576 7.762 6.432 1.00 0.00 N ATOM 0 H HIS A 23 -2.575 3.335 8.000 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.384 5.297 9.196 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.568 4.937 6.641 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.944 3.851 6.615 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -6.654 5.577 8.766 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.900 7.012 5.222 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.920 7.691 8.093 1.00 0.00 H new ATOM 373 N GLY A 24 -4.901 2.411 9.872 1.00 0.00 N ATOM 374 CA GLY A 24 -5.805 1.387 10.385 1.00 0.00 C ATOM 375 C GLY A 24 -5.619 1.198 11.886 1.00 0.00 C ATOM 376 O GLY A 24 -6.241 0.327 12.494 1.00 0.00 O ATOM 0 H GLY A 24 -3.933 2.313 10.179 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.837 1.669 10.175 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.622 0.444 9.870 1.00 0.00 H new ATOM 380 N HIS A 25 -4.759 2.021 12.478 1.00 0.00 N ATOM 381 CA HIS A 25 -4.501 1.935 13.911 1.00 0.00 C ATOM 382 C HIS A 25 -5.803 2.040 14.697 1.00 0.00 C ATOM 383 O HIS A 25 -6.664 2.860 14.376 1.00 0.00 O ATOM 384 CB HIS A 25 -3.552 3.058 14.337 1.00 0.00 C ATOM 385 CG HIS A 25 -3.135 2.846 15.767 1.00 0.00 C ATOM 386 ND1 HIS A 25 -4.006 3.037 16.828 1.00 0.00 N ATOM 387 CD2 HIS A 25 -1.943 2.457 16.326 1.00 0.00 C ATOM 388 CE1 HIS A 25 -3.331 2.766 17.961 1.00 0.00 C ATOM 389 NE2 HIS A 25 -2.069 2.408 17.711 1.00 0.00 N ATOM 0 H HIS A 25 -4.233 2.748 11.993 1.00 0.00 H new ATOM 0 HA HIS A 25 -4.041 0.970 14.122 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.675 3.073 13.690 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -4.044 4.025 14.230 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.044 2.224 15.775 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.758 2.830 18.951 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -1.351 2.153 18.390 1.00 0.00 H new HETATM 398 N NH2 A 26 -6.002 1.249 15.716 1.00 0.00 N TER 401 NH2 A 26