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 10:sc= 0.24 USER MOD Set 1.2: A 12 THR OG1 : rot 180:sc= 0.131 USER MOD Set 2.1: A 1 SER N :NH3+ 146:sc= -0.838 (180deg=-1.54) USER MOD Set 2.2: A 1 SER OG : rot 180:sc= 0.164 USER MOD Set 2.3: A 4 LYS NZ :NH3+ 180:sc= -0.0369 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.314) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0725) USER MOD Single : A 14 LYS NZ :NH3+ -151:sc= -1.01 (180deg=-3.01!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.51) USER MOD Single : A 23 HIS : no HD1:sc= -2.05 K(o=-2.1,f=-4.4!) USER MOD Single : A 25 HIS : no HD1:sc= -0.48 K(o=-0.48,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.147 9.125 -1.192 1.00 0.00 N ATOM 2 CA SER A 1 0.933 8.914 -0.235 1.00 0.00 C ATOM 3 C SER A 1 1.422 7.471 -0.288 1.00 0.00 C ATOM 4 O SER A 1 2.616 7.204 -0.158 1.00 0.00 O ATOM 5 CB SER A 1 0.449 9.239 1.178 1.00 0.00 C ATOM 6 OG SER A 1 -0.785 9.940 1.102 1.00 0.00 O ATOM 0 H1 SER A 1 -0.823 9.814 -0.806 1.00 0.00 H new ATOM 0 H2 SER A 1 0.246 9.487 -2.084 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.635 8.224 -1.369 1.00 0.00 H new ATOM 0 HA SER A 1 1.759 9.575 -0.497 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.324 8.321 1.752 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.192 9.843 1.699 1.00 0.00 H new ATOM 0 HG SER A 1 -1.099 10.148 2.007 1.00 0.00 H new ATOM 12 N CYS A 2 0.490 6.542 -0.480 1.00 0.00 N ATOM 13 CA CYS A 2 0.837 5.127 -0.547 1.00 0.00 C ATOM 14 C CYS A 2 -0.266 4.336 -1.242 1.00 0.00 C ATOM 15 O CYS A 2 -0.004 3.571 -2.170 1.00 0.00 O ATOM 16 CB CYS A 2 1.054 4.575 0.864 1.00 0.00 C ATOM 17 SG CYS A 2 -0.331 5.066 1.921 1.00 0.00 S ATOM 0 H CYS A 2 -0.504 6.742 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 2 1.757 5.025 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.135 3.488 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.991 4.953 1.274 1.00 0.00 H new ATOM 22 N LYS A 3 -1.500 4.527 -0.785 1.00 0.00 N ATOM 23 CA LYS A 3 -2.638 3.826 -1.371 1.00 0.00 C ATOM 24 C LYS A 3 -2.634 3.974 -2.889 1.00 0.00 C ATOM 25 O LYS A 3 -3.360 3.272 -3.593 1.00 0.00 O ATOM 26 CB LYS A 3 -3.943 4.389 -0.805 1.00 0.00 C ATOM 27 CG LYS A 3 -3.953 4.223 0.716 1.00 0.00 C ATOM 28 CD LYS A 3 -5.252 4.794 1.289 1.00 0.00 C ATOM 29 CE LYS A 3 -4.942 5.602 2.549 1.00 0.00 C ATOM 30 NZ LYS A 3 -4.248 4.732 3.540 1.00 0.00 N ATOM 0 H LYS A 3 -1.737 5.156 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.559 2.768 -1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.041 5.442 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.796 3.871 -1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.862 3.169 0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.096 4.735 1.153 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.741 5.428 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.945 3.986 1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.316 6.458 2.300 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.864 5.995 2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.380 5.121 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.647 3.772 3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.233 4.695 3.318 1.00 0.00 H new ATOM 44 N LYS A 4 -1.811 4.893 -3.386 1.00 0.00 N ATOM 45 CA LYS A 4 -1.721 5.126 -4.823 1.00 0.00 C ATOM 46 C LYS A 4 -0.270 5.336 -5.242 1.00 0.00 C ATOM 47 O LYS A 4 0.048 5.339 -6.432 1.00 0.00 O ATOM 48 CB LYS A 4 -2.548 6.355 -5.210 1.00 0.00 C ATOM 49 CG LYS A 4 -2.120 7.555 -4.360 1.00 0.00 C ATOM 50 CD LYS A 4 -3.338 8.119 -3.626 1.00 0.00 C ATOM 51 CE LYS A 4 -2.910 9.308 -2.763 1.00 0.00 C ATOM 52 NZ LYS A 4 -3.184 9.004 -1.329 1.00 0.00 N ATOM 0 H LYS A 4 -1.202 5.484 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.114 4.249 -5.337 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.411 6.579 -6.268 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.609 6.153 -5.062 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.357 7.253 -3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.676 8.323 -4.993 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.096 8.432 -4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.789 7.347 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.849 9.512 -2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.451 10.205 -3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.894 9.811 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.201 8.829 -1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.649 8.159 -1.045 1.00 0.00 H new ATOM 66 N GLU A 5 0.605 5.510 -4.256 1.00 0.00 N ATOM 67 CA GLU A 5 2.023 5.720 -4.532 1.00 0.00 C ATOM 68 C GLU A 5 2.823 4.465 -4.201 1.00 0.00 C ATOM 69 O GLU A 5 2.256 3.396 -3.977 1.00 0.00 O ATOM 70 CB GLU A 5 2.546 6.896 -3.703 1.00 0.00 C ATOM 71 CG GLU A 5 1.839 8.184 -4.133 1.00 0.00 C ATOM 72 CD GLU A 5 2.592 9.397 -3.597 1.00 0.00 C ATOM 73 OE1 GLU A 5 3.796 9.454 -3.786 1.00 0.00 O ATOM 74 OE2 GLU A 5 1.954 10.251 -3.005 1.00 0.00 O ATOM 0 H GLU A 5 0.360 5.510 -3.266 1.00 0.00 H new ATOM 0 HA GLU A 5 2.141 5.943 -5.593 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.373 6.711 -2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.623 6.998 -3.838 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.783 8.232 -5.220 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.815 8.188 -3.761 1.00 0.00 H new ATOM 81 N CYS A 6 4.145 4.603 -4.176 1.00 0.00 N ATOM 82 CA CYS A 6 5.017 3.474 -3.876 1.00 0.00 C ATOM 83 C CYS A 6 4.774 2.333 -4.860 1.00 0.00 C ATOM 84 O CYS A 6 5.360 1.258 -4.735 1.00 0.00 O ATOM 85 CB CYS A 6 4.764 2.981 -2.450 1.00 0.00 C ATOM 86 SG CYS A 6 5.995 1.726 -2.019 1.00 0.00 S ATOM 0 H CYS A 6 4.633 5.480 -4.359 1.00 0.00 H new ATOM 0 HA CYS A 6 6.051 3.805 -3.967 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.819 3.815 -1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.760 2.564 -2.371 1.00 0.00 H new ATOM 91 N SER A 7 3.910 2.578 -5.840 1.00 0.00 N ATOM 92 CA SER A 7 3.599 1.566 -6.842 1.00 0.00 C ATOM 93 C SER A 7 4.834 1.247 -7.680 1.00 0.00 C ATOM 94 O SER A 7 5.344 2.106 -8.398 1.00 0.00 O ATOM 95 CB SER A 7 2.477 2.063 -7.754 1.00 0.00 C ATOM 96 OG SER A 7 1.342 1.220 -7.605 1.00 0.00 O ATOM 0 H SER A 7 3.416 3.462 -5.961 1.00 0.00 H new ATOM 0 HA SER A 7 3.276 0.660 -6.330 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.216 3.091 -7.502 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.810 2.064 -8.792 1.00 0.00 H new ATOM 0 HG SER A 7 1.481 0.615 -6.847 1.00 0.00 H new ATOM 102 N GLY A 8 5.309 0.009 -7.581 1.00 0.00 N ATOM 103 CA GLY A 8 6.485 -0.408 -8.333 1.00 0.00 C ATOM 104 C GLY A 8 6.095 -1.294 -9.510 1.00 0.00 C ATOM 105 O GLY A 8 5.301 -0.896 -10.364 1.00 0.00 O ATOM 0 H GLY A 8 4.901 -0.717 -6.992 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.019 0.470 -8.696 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.168 -0.948 -7.677 1.00 0.00 H new ATOM 109 N SER A 9 6.657 -2.495 -9.549 1.00 0.00 N ATOM 110 CA SER A 9 6.363 -3.432 -10.627 1.00 0.00 C ATOM 111 C SER A 9 4.911 -3.889 -10.558 1.00 0.00 C ATOM 112 O SER A 9 4.625 -5.037 -10.218 1.00 0.00 O ATOM 113 CB SER A 9 7.287 -4.647 -10.530 1.00 0.00 C ATOM 114 OG SER A 9 8.567 -4.305 -11.047 1.00 0.00 O ATOM 0 H SER A 9 7.315 -2.843 -8.852 1.00 0.00 H new ATOM 0 HA SER A 9 6.528 -2.925 -11.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.375 -4.970 -9.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.867 -5.483 -11.089 1.00 0.00 H new ATOM 0 HG SER A 9 9.163 -5.081 -10.985 1.00 0.00 H new ATOM 120 N ARG A 10 3.996 -2.982 -10.884 1.00 0.00 N ATOM 121 CA ARG A 10 2.573 -3.302 -10.857 1.00 0.00 C ATOM 122 C ARG A 10 2.170 -3.843 -9.489 1.00 0.00 C ATOM 123 O ARG A 10 1.040 -4.291 -9.297 1.00 0.00 O ATOM 124 CB ARG A 10 2.253 -4.340 -11.934 1.00 0.00 C ATOM 125 CG ARG A 10 2.777 -3.850 -13.285 1.00 0.00 C ATOM 126 CD ARG A 10 3.865 -4.800 -13.787 1.00 0.00 C ATOM 127 NE ARG A 10 4.431 -4.306 -15.037 1.00 0.00 N ATOM 128 CZ ARG A 10 3.720 -4.302 -16.160 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.493 -4.747 -16.158 1.00 0.00 N ATOM 130 NH2 ARG A 10 4.250 -3.855 -17.266 1.00 0.00 N ATOM 0 H ARG A 10 4.212 -2.026 -11.168 1.00 0.00 H new ATOM 0 HA ARG A 10 2.010 -2.389 -11.052 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.710 -5.296 -11.680 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.177 -4.505 -11.987 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.962 -3.801 -14.007 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.178 -2.841 -13.187 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.650 -4.894 -13.037 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.447 -5.795 -13.937 1.00 0.00 H new ATOM 0 HE ARG A 10 5.389 -3.957 -15.050 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.079 -5.098 -15.294 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.948 -4.744 -17.020 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.210 -3.509 -17.268 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.705 -3.852 -18.128 1.00 0.00 H new ATOM 144 N ARG A 11 3.102 -3.795 -8.542 1.00 0.00 N ATOM 145 CA ARG A 11 2.832 -4.282 -7.193 1.00 0.00 C ATOM 146 C ARG A 11 2.586 -3.113 -6.244 1.00 0.00 C ATOM 147 O ARG A 11 3.109 -2.016 -6.443 1.00 0.00 O ATOM 148 CB ARG A 11 4.015 -5.114 -6.692 1.00 0.00 C ATOM 149 CG ARG A 11 3.594 -5.909 -5.453 1.00 0.00 C ATOM 150 CD ARG A 11 4.812 -6.615 -4.858 1.00 0.00 C ATOM 151 NE ARG A 11 5.216 -7.728 -5.707 1.00 0.00 N ATOM 152 CZ ARG A 11 6.188 -8.555 -5.338 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.801 -8.376 -4.200 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.531 -9.546 -6.115 1.00 0.00 N ATOM 0 H ARG A 11 4.043 -3.427 -8.681 1.00 0.00 H new ATOM 0 HA ARG A 11 1.939 -4.906 -7.221 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.353 -5.793 -7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.855 -4.462 -6.451 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.151 -5.242 -4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.831 -6.641 -5.720 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.636 -5.909 -4.756 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.577 -6.978 -3.857 1.00 0.00 H new ATOM 0 HE ARG A 11 4.745 -7.875 -6.600 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.534 -7.601 -3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.547 -9.011 -3.917 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.053 -9.685 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.277 -10.181 -5.832 1.00 0.00 H new ATOM 168 N THR A 12 1.787 -3.357 -5.211 1.00 0.00 N ATOM 169 CA THR A 12 1.477 -2.320 -4.234 1.00 0.00 C ATOM 170 C THR A 12 1.163 -2.939 -2.878 1.00 0.00 C ATOM 171 O THR A 12 1.402 -2.327 -1.836 1.00 0.00 O ATOM 172 CB THR A 12 0.280 -1.494 -4.710 1.00 0.00 C ATOM 173 OG1 THR A 12 0.528 -1.019 -6.026 1.00 0.00 O ATOM 174 CG2 THR A 12 0.069 -0.309 -3.768 1.00 0.00 C ATOM 0 H THR A 12 1.345 -4.258 -5.029 1.00 0.00 H new ATOM 0 HA THR A 12 2.347 -1.672 -4.132 1.00 0.00 H new ATOM 0 HB THR A 12 -0.615 -2.117 -4.711 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.238 -0.491 -6.333 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.784 0.279 -4.108 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.122 -0.675 -2.759 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.962 0.316 -3.764 1.00 0.00 H new ATOM 182 N LYS A 13 0.628 -4.155 -2.897 1.00 0.00 N ATOM 183 CA LYS A 13 0.287 -4.848 -1.660 1.00 0.00 C ATOM 184 C LYS A 13 1.388 -4.655 -0.622 1.00 0.00 C ATOM 185 O LYS A 13 1.145 -4.757 0.579 1.00 0.00 O ATOM 186 CB LYS A 13 0.099 -6.342 -1.930 1.00 0.00 C ATOM 187 CG LYS A 13 -1.061 -6.541 -2.907 1.00 0.00 C ATOM 188 CD LYS A 13 -1.448 -8.022 -2.950 1.00 0.00 C ATOM 189 CE LYS A 13 -2.718 -8.193 -3.785 1.00 0.00 C ATOM 190 NZ LYS A 13 -2.403 -7.958 -5.224 1.00 0.00 N ATOM 0 H LYS A 13 0.422 -4.678 -3.748 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.643 -4.429 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.014 -6.766 -2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.103 -6.869 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.916 -5.940 -2.599 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.774 -6.201 -3.902 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.636 -8.609 -3.379 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.611 -8.396 -1.939 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.123 -9.196 -3.649 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.483 -7.493 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.229 -8.205 -5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.166 -6.956 -5.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.594 -8.549 -5.503 1.00 0.00 H new ATOM 204 N LYS A 14 2.598 -4.377 -1.095 1.00 0.00 N ATOM 205 CA LYS A 14 3.727 -4.172 -0.195 1.00 0.00 C ATOM 206 C LYS A 14 3.533 -2.899 0.619 1.00 0.00 C ATOM 207 O LYS A 14 3.377 -2.943 1.839 1.00 0.00 O ATOM 208 CB LYS A 14 5.027 -4.068 -0.997 1.00 0.00 C ATOM 209 CG LYS A 14 6.195 -4.597 -0.156 1.00 0.00 C ATOM 210 CD LYS A 14 6.124 -6.125 -0.048 1.00 0.00 C ATOM 211 CE LYS A 14 7.394 -6.736 -0.645 1.00 0.00 C ATOM 212 NZ LYS A 14 7.536 -6.296 -2.063 1.00 0.00 N ATOM 0 H LYS A 14 2.821 -4.289 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 14 3.786 -5.024 0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.943 -4.640 -1.921 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.210 -3.031 -1.280 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.141 -4.301 -0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.166 -4.154 0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.020 -6.422 0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.246 -6.497 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.265 -6.427 -0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.347 -7.824 -0.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.045 -7.024 -2.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.593 -6.153 -2.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.069 -5.403 -2.098 1.00 0.00 H new ATOM 226 N CYS A 15 3.542 -1.764 -0.069 1.00 0.00 N ATOM 227 CA CYS A 15 3.366 -0.479 0.593 1.00 0.00 C ATOM 228 C CYS A 15 1.933 -0.328 1.094 1.00 0.00 C ATOM 229 O CYS A 15 1.703 0.110 2.221 1.00 0.00 O ATOM 230 CB CYS A 15 3.690 0.656 -0.379 1.00 0.00 C ATOM 231 SG CYS A 15 4.900 0.081 -1.596 1.00 0.00 S ATOM 0 H CYS A 15 3.669 -1.708 -1.080 1.00 0.00 H new ATOM 0 HA CYS A 15 4.044 -0.433 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.782 0.989 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.085 1.514 0.165 1.00 0.00 H new ATOM 236 N MET A 16 0.975 -0.697 0.250 1.00 0.00 N ATOM 237 CA MET A 16 -0.432 -0.598 0.617 1.00 0.00 C ATOM 238 C MET A 16 -0.668 -1.202 1.994 1.00 0.00 C ATOM 239 O MET A 16 -1.245 -0.562 2.871 1.00 0.00 O ATOM 240 CB MET A 16 -1.295 -1.331 -0.410 1.00 0.00 C ATOM 241 CG MET A 16 -2.560 -0.516 -0.687 1.00 0.00 C ATOM 242 SD MET A 16 -3.805 -1.574 -1.466 1.00 0.00 S ATOM 243 CE MET A 16 -4.950 -0.260 -1.952 1.00 0.00 C ATOM 0 H MET A 16 1.146 -1.065 -0.686 1.00 0.00 H new ATOM 0 HA MET A 16 -0.707 0.457 0.638 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.735 -1.478 -1.333 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.561 -2.320 -0.038 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.950 -0.103 0.243 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.326 0.327 -1.337 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.810 -0.696 -2.460 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.287 0.276 -1.065 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.444 0.433 -2.624 1.00 0.00 H new ATOM 253 N GLN A 17 -0.222 -2.437 2.178 1.00 0.00 N ATOM 254 CA GLN A 17 -0.395 -3.115 3.455 1.00 0.00 C ATOM 255 C GLN A 17 0.344 -2.369 4.560 1.00 0.00 C ATOM 256 O GLN A 17 -0.215 -2.111 5.625 1.00 0.00 O ATOM 257 CB GLN A 17 0.131 -4.547 3.361 1.00 0.00 C ATOM 258 CG GLN A 17 -0.756 -5.356 2.412 1.00 0.00 C ATOM 259 CD GLN A 17 -1.946 -5.930 3.173 1.00 0.00 C ATOM 260 OE1 GLN A 17 -1.800 -6.902 3.914 1.00 0.00 O ATOM 261 NE2 GLN A 17 -3.123 -5.385 3.032 1.00 0.00 N ATOM 0 H GLN A 17 0.259 -2.986 1.465 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.458 -3.135 3.695 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.160 -4.545 3.001 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.140 -5.008 4.349 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -1.106 -4.721 1.598 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.179 -6.163 1.961 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.242 -4.580 2.417 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.924 -5.764 3.536 1.00 0.00 H new ATOM 270 N LYS A 18 1.600 -2.024 4.297 1.00 0.00 N ATOM 271 CA LYS A 18 2.406 -1.305 5.278 1.00 0.00 C ATOM 272 C LYS A 18 1.787 0.054 5.587 1.00 0.00 C ATOM 273 O LYS A 18 2.049 0.640 6.638 1.00 0.00 O ATOM 274 CB LYS A 18 3.829 -1.108 4.746 1.00 0.00 C ATOM 275 CG LYS A 18 4.790 -2.089 5.427 1.00 0.00 C ATOM 276 CD LYS A 18 4.395 -3.529 5.083 1.00 0.00 C ATOM 277 CE LYS A 18 5.613 -4.441 5.249 1.00 0.00 C ATOM 278 NZ LYS A 18 5.222 -5.850 4.966 1.00 0.00 N ATOM 0 H LYS A 18 2.079 -2.228 3.420 1.00 0.00 H new ATOM 0 HA LYS A 18 2.439 -1.896 6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.846 -1.261 3.667 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.154 -0.084 4.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.812 -1.895 5.102 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.766 -1.944 6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.586 -3.862 5.733 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.024 -3.582 4.060 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.408 -4.130 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.007 -4.358 6.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.050 -6.469 5.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.477 -6.143 5.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.866 -5.922 3.992 1.00 0.00 H new ATOM 292 N CYS A 19 0.966 0.549 4.668 1.00 0.00 N ATOM 293 CA CYS A 19 0.316 1.840 4.858 1.00 0.00 C ATOM 294 C CYS A 19 -1.032 1.660 5.544 1.00 0.00 C ATOM 295 O CYS A 19 -1.375 2.399 6.466 1.00 0.00 O ATOM 296 CB CYS A 19 0.120 2.531 3.508 1.00 0.00 C ATOM 297 SG CYS A 19 0.147 4.325 3.739 1.00 0.00 S ATOM 0 H CYS A 19 0.736 0.081 3.791 1.00 0.00 H new ATOM 0 HA CYS A 19 0.953 2.459 5.490 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.907 2.231 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.828 2.225 3.065 1.00 0.00 H new ATOM 302 N ASN A 20 -1.792 0.670 5.092 1.00 0.00 N ATOM 303 CA ASN A 20 -3.100 0.398 5.671 1.00 0.00 C ATOM 304 C ASN A 20 -2.971 0.077 7.157 1.00 0.00 C ATOM 305 O ASN A 20 -3.900 0.300 7.933 1.00 0.00 O ATOM 306 CB ASN A 20 -3.753 -0.780 4.947 1.00 0.00 C ATOM 307 CG ASN A 20 -4.336 -0.316 3.617 1.00 0.00 C ATOM 308 OD1 ASN A 20 -3.964 -0.832 2.562 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.233 0.631 3.601 1.00 0.00 N ATOM 0 H ASN A 20 -1.526 0.046 4.330 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.722 1.286 5.556 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.017 -1.566 4.777 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.539 -1.209 5.568 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.627 0.945 2.714 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.540 1.057 4.475 1.00 0.00 H new ATOM 316 N ARG A 21 -1.811 -0.446 7.546 1.00 0.00 N ATOM 317 CA ARG A 21 -1.573 -0.792 8.942 1.00 0.00 C ATOM 318 C ARG A 21 -1.568 0.460 9.813 1.00 0.00 C ATOM 319 O ARG A 21 -1.804 0.389 11.019 1.00 0.00 O ATOM 320 CB ARG A 21 -0.230 -1.513 9.076 1.00 0.00 C ATOM 321 CG ARG A 21 -0.456 -2.921 9.630 1.00 0.00 C ATOM 322 CD ARG A 21 -1.274 -3.741 8.630 1.00 0.00 C ATOM 323 NE ARG A 21 -0.546 -4.946 8.250 1.00 0.00 N ATOM 324 CZ ARG A 21 -1.166 -5.973 7.676 1.00 0.00 C ATOM 325 NH1 ARG A 21 -2.449 -5.912 7.442 1.00 0.00 N ATOM 326 NH2 ARG A 21 -0.492 -7.040 7.347 1.00 0.00 N ATOM 0 H ARG A 21 -1.029 -0.638 6.920 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.376 -1.449 9.276 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.263 -1.568 8.105 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.431 -0.953 9.738 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.501 -3.407 9.817 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.978 -2.867 10.585 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.234 -4.011 9.070 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.486 -3.141 7.745 1.00 0.00 H new ATOM 0 HE ARG A 21 0.457 -5.002 8.428 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.975 -5.077 7.699 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.925 -6.699 7.002 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.510 -7.087 7.530 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.967 -7.828 6.907 1.00 0.00 H new ATOM 340 N GLU A 22 -1.298 1.607 9.196 1.00 0.00 N ATOM 341 CA GLU A 22 -1.266 2.868 9.927 1.00 0.00 C ATOM 342 C GLU A 22 -2.670 3.451 10.045 1.00 0.00 C ATOM 343 O GLU A 22 -2.839 4.645 10.295 1.00 0.00 O ATOM 344 CB GLU A 22 -0.356 3.864 9.207 1.00 0.00 C ATOM 345 CG GLU A 22 1.109 3.526 9.499 1.00 0.00 C ATOM 346 CD GLU A 22 2.021 4.322 8.572 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.518 4.867 7.603 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.209 4.375 8.845 1.00 0.00 O ATOM 0 H GLU A 22 -1.100 1.689 8.199 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.877 2.679 10.928 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.540 3.830 8.133 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.578 4.879 9.537 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.344 3.755 10.539 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.279 2.458 9.362 1.00 0.00 H new ATOM 355 N HIS A 23 -3.673 2.600 9.861 1.00 0.00 N ATOM 356 CA HIS A 23 -5.061 3.040 9.947 1.00 0.00 C ATOM 357 C HIS A 23 -5.339 3.669 11.308 1.00 0.00 C ATOM 358 O HIS A 23 -6.388 4.277 11.520 1.00 0.00 O ATOM 359 CB HIS A 23 -6.000 1.851 9.731 1.00 0.00 C ATOM 360 CG HIS A 23 -5.531 0.684 10.556 1.00 0.00 C ATOM 361 ND1 HIS A 23 -5.214 0.810 11.900 1.00 0.00 N ATOM 362 CD2 HIS A 23 -5.320 -0.636 10.242 1.00 0.00 C ATOM 363 CE1 HIS A 23 -4.833 -0.404 12.341 1.00 0.00 C ATOM 364 NE2 HIS A 23 -4.879 -1.321 11.371 1.00 0.00 N ATOM 0 H HIS A 23 -3.553 1.609 9.653 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.235 3.786 9.172 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.018 2.122 10.011 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.022 1.578 8.676 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.473 -1.076 9.268 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.527 -0.611 13.356 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.642 -2.311 11.442 1.00 0.00 H new ATOM 373 N GLY A 24 -4.392 3.518 12.228 1.00 0.00 N ATOM 374 CA GLY A 24 -4.548 4.076 13.567 1.00 0.00 C ATOM 375 C GLY A 24 -3.854 5.428 13.681 1.00 0.00 C ATOM 376 O GLY A 24 -3.558 5.894 14.781 1.00 0.00 O ATOM 0 H GLY A 24 -3.516 3.019 12.074 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.608 4.187 13.797 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.132 3.387 14.302 1.00 0.00 H new ATOM 380 N HIS A 25 -3.595 6.053 12.536 1.00 0.00 N ATOM 381 CA HIS A 25 -2.934 7.354 12.521 1.00 0.00 C ATOM 382 C HIS A 25 -3.705 8.356 13.374 1.00 0.00 C ATOM 383 O HIS A 25 -3.185 9.419 13.712 1.00 0.00 O ATOM 384 CB HIS A 25 -2.835 7.873 11.085 1.00 0.00 C ATOM 385 CG HIS A 25 -2.844 9.376 11.094 1.00 0.00 C ATOM 386 ND1 HIS A 25 -1.734 10.120 11.464 1.00 0.00 N ATOM 387 CD2 HIS A 25 -3.819 10.289 10.780 1.00 0.00 C ATOM 388 CE1 HIS A 25 -2.066 11.420 11.365 1.00 0.00 C ATOM 389 NE2 HIS A 25 -3.326 11.579 10.952 1.00 0.00 N ATOM 0 H HIS A 25 -3.830 5.684 11.615 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.932 7.237 12.934 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.921 7.507 10.617 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.669 7.497 10.493 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.818 10.044 10.450 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.395 12.236 11.592 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -3.821 12.457 10.796 1.00 0.00 H new HETATM 398 N NH2 A 26 -4.925 8.078 13.746 1.00 0.00 N TER 401 NH2 A 26