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 Single : A 1 SER N :NH3+ -170:sc= -0.141 (180deg=-0.147) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -149:sc= -0.151 (180deg=-0.921) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -15:sc= 0.258 USER MOD Single : A 13 LYS NZ :NH3+ -119:sc= -0.684 (180deg=-2.11!) USER MOD Single : A 14 LYS NZ :NH3+ 146:sc= -0.14 (180deg=-0.779) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.271 F(o=-2.7!,f=-0.27) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -2.06 F(o=-3.1!,f=-2.1) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.829 8.358 -1.916 1.00 0.00 N ATOM 2 CA SER A 1 -1.819 8.950 -1.047 1.00 0.00 C ATOM 3 C SER A 1 -0.858 7.881 -0.537 1.00 0.00 C ATOM 4 O SER A 1 0.153 8.191 0.093 1.00 0.00 O ATOM 5 CB SER A 1 -2.492 9.640 0.140 1.00 0.00 C ATOM 6 OG SER A 1 -2.262 11.040 0.060 1.00 0.00 O ATOM 0 H1 SER A 1 -3.368 9.113 -2.387 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.365 7.765 -2.633 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.476 7.774 -1.349 1.00 0.00 H new ATOM 0 HA SER A 1 -1.256 9.684 -1.623 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.562 9.435 0.136 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.096 9.247 1.076 1.00 0.00 H new ATOM 0 HG SER A 1 -2.693 11.486 0.818 1.00 0.00 H new ATOM 12 N CYS A 2 -1.181 6.622 -0.815 1.00 0.00 N ATOM 13 CA CYS A 2 -0.336 5.515 -0.381 1.00 0.00 C ATOM 14 C CYS A 2 -0.517 4.311 -1.300 1.00 0.00 C ATOM 15 O CYS A 2 0.127 3.277 -1.120 1.00 0.00 O ATOM 16 CB CYS A 2 -0.689 5.120 1.054 1.00 0.00 C ATOM 17 SG CYS A 2 0.488 5.885 2.196 1.00 0.00 S ATOM 0 H CYS A 2 -2.014 6.344 -1.334 1.00 0.00 H new ATOM 0 HA CYS A 2 0.704 5.838 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.703 5.440 1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.664 4.036 1.161 1.00 0.00 H new ATOM 22 N LYS A 3 -1.398 4.453 -2.286 1.00 0.00 N ATOM 23 CA LYS A 3 -1.659 3.367 -3.225 1.00 0.00 C ATOM 24 C LYS A 3 -0.939 3.617 -4.546 1.00 0.00 C ATOM 25 O LYS A 3 0.030 2.933 -4.875 1.00 0.00 O ATOM 26 CB LYS A 3 -3.164 3.246 -3.477 1.00 0.00 C ATOM 27 CG LYS A 3 -3.846 2.679 -2.229 1.00 0.00 C ATOM 28 CD LYS A 3 -5.188 3.383 -2.017 1.00 0.00 C ATOM 29 CE LYS A 3 -5.869 2.819 -0.769 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.924 1.332 -0.863 1.00 0.00 N ATOM 0 H LYS A 3 -1.939 5.301 -2.455 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.287 2.439 -2.791 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.582 4.222 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.349 2.597 -4.333 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.000 1.606 -2.341 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.208 2.820 -1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.034 4.456 -1.906 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.827 3.241 -2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.320 3.118 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.876 3.226 -0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.771 0.984 -0.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.965 1.049 -1.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.075 0.925 -0.422 1.00 0.00 H new ATOM 44 N LYS A 4 -1.419 4.602 -5.298 1.00 0.00 N ATOM 45 CA LYS A 4 -0.813 4.933 -6.584 1.00 0.00 C ATOM 46 C LYS A 4 0.475 5.725 -6.380 1.00 0.00 C ATOM 47 O LYS A 4 1.147 6.094 -7.343 1.00 0.00 O ATOM 48 CB LYS A 4 -1.791 5.754 -7.427 1.00 0.00 C ATOM 49 CG LYS A 4 -2.042 7.102 -6.749 1.00 0.00 C ATOM 50 CD LYS A 4 -3.452 7.589 -7.088 1.00 0.00 C ATOM 51 CE LYS A 4 -3.555 9.090 -6.810 1.00 0.00 C ATOM 52 NZ LYS A 4 -4.955 9.545 -7.046 1.00 0.00 N ATOM 0 H LYS A 4 -2.219 5.181 -5.043 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.578 4.004 -7.104 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.385 5.908 -8.427 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.730 5.213 -7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.929 7.005 -5.669 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.304 7.832 -7.082 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.676 7.386 -8.135 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.188 7.047 -6.494 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.261 9.301 -5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.869 9.638 -7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.025 10.565 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.219 9.357 -8.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.599 9.031 -6.412 1.00 0.00 H new ATOM 66 N GLU A 5 0.814 5.981 -5.122 1.00 0.00 N ATOM 67 CA GLU A 5 2.025 6.728 -4.803 1.00 0.00 C ATOM 68 C GLU A 5 3.134 5.783 -4.349 1.00 0.00 C ATOM 69 O GLU A 5 4.277 6.198 -4.158 1.00 0.00 O ATOM 70 CB GLU A 5 1.736 7.746 -3.698 1.00 0.00 C ATOM 71 CG GLU A 5 0.906 8.897 -4.270 1.00 0.00 C ATOM 72 CD GLU A 5 1.761 9.738 -5.212 1.00 0.00 C ATOM 73 OE1 GLU A 5 2.788 10.229 -4.770 1.00 0.00 O ATOM 74 OE2 GLU A 5 1.377 9.880 -6.361 1.00 0.00 O ATOM 0 H GLU A 5 0.271 5.685 -4.311 1.00 0.00 H new ATOM 0 HA GLU A 5 2.353 7.251 -5.701 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.198 7.267 -2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.671 8.127 -3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.042 8.503 -4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.524 9.518 -3.460 1.00 0.00 H new ATOM 81 N CYS A 6 2.787 4.510 -4.181 1.00 0.00 N ATOM 82 CA CYS A 6 3.763 3.515 -3.753 1.00 0.00 C ATOM 83 C CYS A 6 3.895 2.411 -4.796 1.00 0.00 C ATOM 84 O CYS A 6 4.946 1.780 -4.918 1.00 0.00 O ATOM 85 CB CYS A 6 3.336 2.906 -2.415 1.00 0.00 C ATOM 86 SG CYS A 6 4.364 3.583 -1.088 1.00 0.00 S ATOM 0 H CYS A 6 1.846 4.146 -4.333 1.00 0.00 H new ATOM 0 HA CYS A 6 4.728 4.007 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.285 3.124 -2.223 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.435 1.821 -2.449 1.00 0.00 H new ATOM 91 N SER A 7 2.824 2.184 -5.549 1.00 0.00 N ATOM 92 CA SER A 7 2.831 1.150 -6.578 1.00 0.00 C ATOM 93 C SER A 7 4.169 1.132 -7.311 1.00 0.00 C ATOM 94 O SER A 7 4.801 2.172 -7.493 1.00 0.00 O ATOM 95 CB SER A 7 1.703 1.401 -7.578 1.00 0.00 C ATOM 96 OG SER A 7 2.242 1.978 -8.760 1.00 0.00 O ATOM 0 H SER A 7 1.946 2.697 -5.468 1.00 0.00 H new ATOM 0 HA SER A 7 2.681 0.184 -6.096 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.197 0.465 -7.815 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.957 2.066 -7.143 1.00 0.00 H new ATOM 0 HG SER A 7 1.521 2.139 -9.404 1.00 0.00 H new ATOM 102 N GLY A 8 4.592 -0.056 -7.730 1.00 0.00 N ATOM 103 CA GLY A 8 5.859 -0.197 -8.438 1.00 0.00 C ATOM 104 C GLY A 8 5.734 -1.196 -9.583 1.00 0.00 C ATOM 105 O GLY A 8 5.238 -0.862 -10.660 1.00 0.00 O ATOM 0 H GLY A 8 4.081 -0.928 -7.593 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.172 0.772 -8.828 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.633 -0.527 -7.745 1.00 0.00 H new ATOM 109 N SER A 9 6.187 -2.422 -9.344 1.00 0.00 N ATOM 110 CA SER A 9 6.123 -3.462 -10.366 1.00 0.00 C ATOM 111 C SER A 9 4.921 -4.370 -10.131 1.00 0.00 C ATOM 112 O SER A 9 5.019 -5.377 -9.430 1.00 0.00 O ATOM 113 CB SER A 9 7.406 -4.294 -10.345 1.00 0.00 C ATOM 114 OG SER A 9 7.368 -5.241 -11.404 1.00 0.00 O ATOM 0 H SER A 9 6.599 -2.719 -8.460 1.00 0.00 H new ATOM 0 HA SER A 9 6.017 -2.983 -11.339 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.276 -3.646 -10.452 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.506 -4.805 -9.388 1.00 0.00 H new ATOM 0 HG SER A 9 8.190 -5.775 -11.395 1.00 0.00 H new ATOM 120 N ARG A 10 3.788 -4.008 -10.724 1.00 0.00 N ATOM 121 CA ARG A 10 2.571 -4.798 -10.570 1.00 0.00 C ATOM 122 C ARG A 10 2.292 -5.071 -9.096 1.00 0.00 C ATOM 123 O ARG A 10 1.429 -5.882 -8.757 1.00 0.00 O ATOM 124 CB ARG A 10 2.712 -6.125 -11.319 1.00 0.00 C ATOM 125 CG ARG A 10 1.971 -6.039 -12.654 1.00 0.00 C ATOM 126 CD ARG A 10 2.154 -7.347 -13.425 1.00 0.00 C ATOM 127 NE ARG A 10 3.564 -7.719 -13.460 1.00 0.00 N ATOM 128 CZ ARG A 10 4.414 -7.111 -14.281 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.993 -6.163 -15.073 1.00 0.00 N ATOM 130 NH2 ARG A 10 5.672 -7.462 -14.294 1.00 0.00 N ATOM 0 H ARG A 10 3.687 -3.180 -11.311 1.00 0.00 H new ATOM 0 HA ARG A 10 1.738 -4.232 -10.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.765 -6.348 -11.489 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.307 -6.939 -10.718 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.911 -5.851 -12.482 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.352 -5.203 -13.240 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.573 -8.140 -12.954 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.775 -7.235 -14.441 1.00 0.00 H new ATOM 0 HE ARG A 10 3.903 -8.458 -12.844 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.011 -5.888 -15.062 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.646 -5.697 -15.703 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.001 -8.202 -13.674 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.325 -6.996 -14.924 1.00 0.00 H new ATOM 144 N ARG A 11 3.026 -4.389 -8.223 1.00 0.00 N ATOM 145 CA ARG A 11 2.847 -4.565 -6.786 1.00 0.00 C ATOM 146 C ARG A 11 2.438 -3.249 -6.132 1.00 0.00 C ATOM 147 O ARG A 11 2.538 -2.184 -6.742 1.00 0.00 O ATOM 148 CB ARG A 11 4.147 -5.069 -6.156 1.00 0.00 C ATOM 149 CG ARG A 11 3.820 -6.010 -4.996 1.00 0.00 C ATOM 150 CD ARG A 11 5.120 -6.510 -4.362 1.00 0.00 C ATOM 151 NE ARG A 11 5.398 -7.876 -4.793 1.00 0.00 N ATOM 152 CZ ARG A 11 6.618 -8.391 -4.695 1.00 0.00 C ATOM 153 NH1 ARG A 11 7.593 -7.674 -4.205 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.843 -9.615 -5.087 1.00 0.00 N ATOM 0 H ARG A 11 3.745 -3.714 -8.482 1.00 0.00 H new ATOM 0 HA ARG A 11 2.057 -5.298 -6.624 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.747 -5.589 -6.902 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.741 -4.227 -5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.216 -5.491 -4.252 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.229 -6.853 -5.353 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.946 -5.857 -4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.041 -6.473 -3.275 1.00 0.00 H new ATOM 0 HE ARG A 11 4.643 -8.445 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.418 -6.717 -3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.530 -8.070 -4.130 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.082 -10.176 -5.469 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.780 -10.010 -5.012 1.00 0.00 H new ATOM 168 N THR A 12 1.979 -3.330 -4.888 1.00 0.00 N ATOM 169 CA THR A 12 1.556 -2.138 -4.161 1.00 0.00 C ATOM 170 C THR A 12 1.431 -2.436 -2.670 1.00 0.00 C ATOM 171 O THR A 12 1.591 -1.547 -1.834 1.00 0.00 O ATOM 172 CB THR A 12 0.211 -1.648 -4.699 1.00 0.00 C ATOM 173 OG1 THR A 12 0.342 -1.330 -6.079 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.228 -0.403 -3.927 1.00 0.00 C ATOM 0 H THR A 12 1.891 -4.201 -4.365 1.00 0.00 H new ATOM 0 HA THR A 12 2.309 -1.362 -4.304 1.00 0.00 H new ATOM 0 HB THR A 12 -0.537 -2.431 -4.575 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.292 -1.268 -6.312 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.187 -0.055 -4.312 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.329 -0.647 -2.870 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.518 0.382 -4.049 1.00 0.00 H new ATOM 182 N LYS A 13 1.145 -3.692 -2.344 1.00 0.00 N ATOM 183 CA LYS A 13 0.999 -4.096 -0.950 1.00 0.00 C ATOM 184 C LYS A 13 2.353 -4.094 -0.248 1.00 0.00 C ATOM 185 O LYS A 13 2.452 -4.433 0.931 1.00 0.00 O ATOM 186 CB LYS A 13 0.384 -5.495 -0.874 1.00 0.00 C ATOM 187 CG LYS A 13 -0.972 -5.497 -1.581 1.00 0.00 C ATOM 188 CD LYS A 13 -1.955 -6.370 -0.800 1.00 0.00 C ATOM 189 CE LYS A 13 -1.368 -7.773 -0.631 1.00 0.00 C ATOM 190 NZ LYS A 13 -0.820 -7.919 0.748 1.00 0.00 N ATOM 0 H LYS A 13 1.010 -4.443 -3.021 1.00 0.00 H new ATOM 0 HA LYS A 13 0.343 -3.383 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.050 -6.222 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.263 -5.794 0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.355 -4.479 -1.658 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.863 -5.874 -2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.155 -5.928 0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.908 -6.424 -1.327 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.137 -8.525 -0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.581 -7.941 -1.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.201 -8.113 0.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.979 -7.040 1.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.298 -8.707 1.230 1.00 0.00 H new ATOM 204 N LYS A 14 3.393 -3.710 -0.980 1.00 0.00 N ATOM 205 CA LYS A 14 4.738 -3.667 -0.415 1.00 0.00 C ATOM 206 C LYS A 14 4.875 -2.497 0.553 1.00 0.00 C ATOM 207 O LYS A 14 5.569 -2.595 1.565 1.00 0.00 O ATOM 208 CB LYS A 14 5.770 -3.528 -1.537 1.00 0.00 C ATOM 209 CG LYS A 14 5.576 -2.188 -2.247 1.00 0.00 C ATOM 210 CD LYS A 14 6.356 -2.189 -3.563 1.00 0.00 C ATOM 211 CE LYS A 14 6.811 -0.765 -3.889 1.00 0.00 C ATOM 212 NZ LYS A 14 7.381 -0.728 -5.265 1.00 0.00 N ATOM 0 H LYS A 14 3.333 -3.426 -1.958 1.00 0.00 H new ATOM 0 HA LYS A 14 4.914 -4.595 0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.778 -3.592 -1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.662 -4.347 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.517 -2.017 -2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.919 -1.374 -1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.220 -2.849 -3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.731 -2.575 -4.368 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.969 -0.077 -3.814 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.557 -0.436 -3.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.163 0.188 -5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.412 -0.853 -5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.966 -1.493 -5.833 1.00 0.00 H new ATOM 226 N CYS A 15 4.209 -1.392 0.237 1.00 0.00 N ATOM 227 CA CYS A 15 4.264 -0.208 1.086 1.00 0.00 C ATOM 228 C CYS A 15 2.863 0.197 1.533 1.00 0.00 C ATOM 229 O CYS A 15 2.678 0.721 2.631 1.00 0.00 O ATOM 230 CB CYS A 15 4.915 0.950 0.328 1.00 0.00 C ATOM 231 SG CYS A 15 3.902 2.438 0.514 1.00 0.00 S ATOM 0 H CYS A 15 3.628 -1.291 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 15 4.860 -0.444 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.919 1.131 0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.017 0.696 -0.727 1.00 0.00 H new ATOM 236 N MET A 16 1.880 -0.049 0.673 1.00 0.00 N ATOM 237 CA MET A 16 0.499 0.306 0.985 1.00 0.00 C ATOM 238 C MET A 16 0.044 -0.388 2.265 1.00 0.00 C ATOM 239 O MET A 16 -0.807 0.125 2.990 1.00 0.00 O ATOM 240 CB MET A 16 -0.417 -0.099 -0.171 1.00 0.00 C ATOM 241 CG MET A 16 -1.875 0.145 0.224 1.00 0.00 C ATOM 242 SD MET A 16 -2.514 -1.307 1.097 1.00 0.00 S ATOM 243 CE MET A 16 -3.112 -2.201 -0.359 1.00 0.00 C ATOM 0 H MET A 16 2.011 -0.489 -0.238 1.00 0.00 H new ATOM 0 HA MET A 16 0.444 1.385 1.131 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.170 0.476 -1.064 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.267 -1.150 -0.417 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.948 1.027 0.861 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.476 0.342 -0.664 1.00 0.00 H new ATOM 0 HE1 MET A 16 -3.555 -3.147 -0.048 1.00 0.00 H new ATOM 0 HE2 MET A 16 -3.863 -1.600 -0.872 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.279 -2.395 -1.035 1.00 0.00 H new ATOM 253 N GLN A 17 0.617 -1.556 2.535 1.00 0.00 N ATOM 254 CA GLN A 17 0.258 -2.315 3.727 1.00 0.00 C ATOM 255 C GLN A 17 0.636 -1.543 4.988 1.00 0.00 C ATOM 256 O GLN A 17 -0.206 -1.295 5.851 1.00 0.00 O ATOM 257 CB GLN A 17 0.971 -3.667 3.721 1.00 0.00 C ATOM 258 CG GLN A 17 0.220 -4.646 4.625 1.00 0.00 C ATOM 259 CD GLN A 17 -1.007 -5.189 3.900 1.00 0.00 C ATOM 260 OE1 GLN A 17 -1.391 -4.637 2.782 1.00 0.00 O flip ATOM 261 NE2 GLN A 17 -1.633 -6.141 4.365 1.00 0.00 N flip ATOM 0 H GLN A 17 1.327 -1.995 1.949 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.820 -2.474 3.722 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.021 -4.059 2.705 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.998 -3.550 4.068 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.877 -5.467 4.910 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.083 -4.146 5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.332 -6.572 5.239 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.453 -6.500 3.876 1.00 0.00 H new ATOM 270 N LYS A 18 1.906 -1.168 5.086 1.00 0.00 N ATOM 271 CA LYS A 18 2.385 -0.422 6.245 1.00 0.00 C ATOM 272 C LYS A 18 1.621 0.892 6.389 1.00 0.00 C ATOM 273 O LYS A 18 1.364 1.352 7.502 1.00 0.00 O ATOM 274 CB LYS A 18 3.879 -0.131 6.099 1.00 0.00 C ATOM 275 CG LYS A 18 4.650 -1.449 6.011 1.00 0.00 C ATOM 276 CD LYS A 18 5.219 -1.616 4.601 1.00 0.00 C ATOM 277 CE LYS A 18 6.036 -2.907 4.528 1.00 0.00 C ATOM 278 NZ LYS A 18 7.440 -2.587 4.144 1.00 0.00 N ATOM 0 H LYS A 18 2.618 -1.366 4.383 1.00 0.00 H new ATOM 0 HA LYS A 18 2.219 -1.027 7.136 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.058 0.467 5.206 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.231 0.453 6.950 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.457 -1.460 6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.991 -2.284 6.250 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.409 -1.644 3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.846 -0.762 4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.019 -3.416 5.492 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.595 -3.588 3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.995 -3.465 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.448 -2.120 3.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.858 -1.953 4.854 1.00 0.00 H new ATOM 292 N CYS A 19 1.260 1.487 5.257 1.00 0.00 N ATOM 293 CA CYS A 19 0.523 2.746 5.270 1.00 0.00 C ATOM 294 C CYS A 19 -0.924 2.515 5.694 1.00 0.00 C ATOM 295 O CYS A 19 -1.556 3.391 6.285 1.00 0.00 O ATOM 296 CB CYS A 19 0.553 3.383 3.880 1.00 0.00 C ATOM 297 SG CYS A 19 -0.001 5.103 3.992 1.00 0.00 S ATOM 0 H CYS A 19 1.463 1.122 4.326 1.00 0.00 H new ATOM 0 HA CYS A 19 0.998 3.416 5.987 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.562 3.341 3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.091 2.826 3.199 1.00 0.00 H new ATOM 302 N ASN A 20 -1.443 1.330 5.389 1.00 0.00 N ATOM 303 CA ASN A 20 -2.817 0.994 5.746 1.00 0.00 C ATOM 304 C ASN A 20 -2.957 0.847 7.257 1.00 0.00 C ATOM 305 O ASN A 20 -3.950 1.277 7.843 1.00 0.00 O ATOM 306 CB ASN A 20 -3.229 -0.312 5.064 1.00 0.00 C ATOM 307 CG ASN A 20 -4.745 -0.468 5.109 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.471 0.349 4.543 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.269 -1.475 5.753 1.00 0.00 N ATOM 0 H ASN A 20 -0.938 0.591 4.899 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.468 1.801 5.409 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.885 -0.316 4.030 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.753 -1.157 5.561 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.282 -1.586 5.788 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.665 -2.151 6.221 1.00 0.00 H new ATOM 316 N ARG A 21 -1.956 0.234 7.883 1.00 0.00 N ATOM 317 CA ARG A 21 -1.979 0.034 9.327 1.00 0.00 C ATOM 318 C ARG A 21 -1.716 1.349 10.056 1.00 0.00 C ATOM 319 O ARG A 21 -2.379 1.665 11.043 1.00 0.00 O ATOM 320 CB ARG A 21 -0.920 -0.995 9.729 1.00 0.00 C ATOM 321 CG ARG A 21 -1.599 -2.193 10.393 1.00 0.00 C ATOM 322 CD ARG A 21 -2.508 -2.892 9.381 1.00 0.00 C ATOM 323 NE ARG A 21 -3.908 -2.710 9.751 1.00 0.00 N ATOM 324 CZ ARG A 21 -4.391 -3.215 10.882 1.00 0.00 C ATOM 325 NH1 ARG A 21 -3.609 -3.885 11.683 1.00 0.00 N ATOM 326 NH2 ARG A 21 -5.647 -3.040 11.191 1.00 0.00 N ATOM 0 H ARG A 21 -1.125 -0.130 7.416 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.967 -0.332 9.608 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.362 -1.320 8.851 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.202 -0.545 10.414 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.848 -2.890 10.765 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.181 -1.863 11.253 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.332 -2.488 8.384 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.270 -3.955 9.341 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.526 -2.186 9.131 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.627 -4.021 11.441 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.979 -4.273 12.551 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.258 -2.516 10.565 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.017 -3.428 12.059 1.00 0.00 H new ATOM 340 N GLU A 22 -0.745 2.110 9.561 1.00 0.00 N ATOM 341 CA GLU A 22 -0.402 3.388 10.173 1.00 0.00 C ATOM 342 C GLU A 22 -1.663 4.170 10.523 1.00 0.00 C ATOM 343 O GLU A 22 -1.722 4.845 11.551 1.00 0.00 O ATOM 344 CB GLU A 22 0.463 4.211 9.217 1.00 0.00 C ATOM 345 CG GLU A 22 1.941 3.927 9.492 1.00 0.00 C ATOM 346 CD GLU A 22 2.807 4.609 8.438 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.624 5.796 8.227 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.641 3.934 7.859 1.00 0.00 O ATOM 0 H GLU A 22 -0.186 1.866 8.744 1.00 0.00 H new ATOM 0 HA GLU A 22 0.156 3.192 11.089 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.220 3.962 8.184 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.256 5.273 9.346 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.211 4.287 10.485 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.121 2.852 9.483 1.00 0.00 H new ATOM 355 N HIS A 23 -2.671 4.074 9.662 1.00 0.00 N ATOM 356 CA HIS A 23 -3.929 4.776 9.892 1.00 0.00 C ATOM 357 C HIS A 23 -4.805 3.997 10.866 1.00 0.00 C ATOM 358 O HIS A 23 -5.323 4.557 11.834 1.00 0.00 O ATOM 359 CB HIS A 23 -4.673 4.959 8.568 1.00 0.00 C ATOM 360 CG HIS A 23 -3.709 5.417 7.509 1.00 0.00 C ATOM 361 ND1 HIS A 23 -2.592 6.214 7.567 1.00 0.00 N flip ATOM 362 CD2 HIS A 23 -3.842 5.048 6.179 1.00 0.00 C flip ATOM 363 CE1 HIS A 23 -2.039 6.339 6.296 1.00 0.00 C flip ATOM 364 NE2 HIS A 23 -2.830 5.616 5.497 1.00 0.00 N flip ATOM 0 H HIS A 23 -2.643 3.522 8.805 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.707 5.753 10.322 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.140 4.021 8.268 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.473 5.689 8.686 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.617 4.419 5.766 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.160 6.900 6.015 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.685 5.508 4.493 1.00 0.00 H new ATOM 373 N GLY A 24 -4.968 2.704 10.606 1.00 0.00 N ATOM 374 CA GLY A 24 -5.784 1.858 11.469 1.00 0.00 C ATOM 375 C GLY A 24 -5.011 1.446 12.717 1.00 0.00 C ATOM 376 O GLY A 24 -5.370 0.481 13.391 1.00 0.00 O ATOM 0 H GLY A 24 -4.549 2.222 9.811 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.689 2.392 11.757 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.099 0.969 10.922 1.00 0.00 H new ATOM 380 N HIS A 25 -3.946 2.182 13.017 1.00 0.00 N ATOM 381 CA HIS A 25 -3.129 1.885 14.188 1.00 0.00 C ATOM 382 C HIS A 25 -4.006 1.732 15.428 1.00 0.00 C ATOM 383 O HIS A 25 -3.772 0.848 16.253 1.00 0.00 O ATOM 384 CB HIS A 25 -2.113 3.005 14.414 1.00 0.00 C ATOM 385 CG HIS A 25 -0.867 2.436 15.036 1.00 0.00 C ATOM 386 ND1 HIS A 25 0.254 2.118 14.284 1.00 0.00 N ATOM 387 CD2 HIS A 25 -0.550 2.120 16.334 1.00 0.00 C ATOM 388 CE1 HIS A 25 1.184 1.635 15.129 1.00 0.00 C ATOM 389 NE2 HIS A 25 0.745 1.615 16.390 1.00 0.00 N ATOM 0 H HIS A 25 -3.630 2.983 12.470 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.602 0.947 14.012 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.871 3.488 13.467 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.539 3.771 15.062 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.206 2.245 17.183 1.00 0.00 H new ATOM 0 HE1 HIS A 25 2.166 1.304 14.824 1.00 0.00 H new ATOM 0 HE2 HIS A 25 1.251 1.298 17.217 1.00 0.00 H new HETATM 398 N NH2 A 26 -5.008 2.547 15.609 1.00 0.00 N TER 401 NH2 A 26