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 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= 1.1 F(o=0,f=1.1) USER MOD Set 2.1: A 7 SER OG : rot 22:sc= 0.935 USER MOD Set 2.2: A 12 THR OG1 : rot 139:sc= 0.586 USER MOD Single : A 1 SER N :NH3+ -148:sc= 0.0985 (180deg=0) USER MOD Single : A 1 SER OG : rot 50:sc= 0.44 USER MOD Single : A 3 LYS NZ :NH3+ -151:sc= -0.112 (180deg=-0.703) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 165:sc=-0.00661 (180deg=-0.181) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0228 F(o=-1.2,f=-0.023) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.26) USER MOD Single : A 25 HIS : no HE2:sc= -0.0811 X(o=-0.081,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.028 9.547 0.068 1.00 0.00 N ATOM 2 CA SER A 1 2.370 8.951 -1.089 1.00 0.00 C ATOM 3 C SER A 1 2.221 7.444 -0.904 1.00 0.00 C ATOM 4 O SER A 1 3.170 6.688 -1.110 1.00 0.00 O ATOM 5 CB SER A 1 3.181 9.234 -2.353 1.00 0.00 C ATOM 6 OG SER A 1 4.546 8.918 -2.115 1.00 0.00 O ATOM 0 H1 SER A 1 2.668 10.512 0.213 1.00 0.00 H new ATOM 0 H2 SER A 1 2.831 8.973 0.913 1.00 0.00 H new ATOM 0 H3 SER A 1 4.054 9.581 -0.096 1.00 0.00 H new ATOM 0 HA SER A 1 1.378 9.393 -1.187 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.798 8.642 -3.185 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.082 10.282 -2.635 1.00 0.00 H new ATOM 0 HG SER A 1 4.611 8.021 -1.725 1.00 0.00 H new ATOM 12 N CYS A 2 1.024 7.017 -0.512 1.00 0.00 N ATOM 13 CA CYS A 2 0.764 5.597 -0.301 1.00 0.00 C ATOM 14 C CYS A 2 -0.623 5.225 -0.815 1.00 0.00 C ATOM 15 O CYS A 2 -0.790 4.214 -1.497 1.00 0.00 O ATOM 16 CB CYS A 2 0.863 5.266 1.189 1.00 0.00 C ATOM 17 SG CYS A 2 2.025 3.900 1.426 1.00 0.00 S ATOM 0 H CYS A 2 0.226 7.627 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 2 1.509 5.023 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.196 6.142 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.118 4.995 1.578 1.00 0.00 H new ATOM 22 N LYS A 3 -1.612 6.047 -0.484 1.00 0.00 N ATOM 23 CA LYS A 3 -2.980 5.794 -0.919 1.00 0.00 C ATOM 24 C LYS A 3 -3.034 5.607 -2.432 1.00 0.00 C ATOM 25 O LYS A 3 -2.819 6.552 -3.192 1.00 0.00 O ATOM 26 CB LYS A 3 -3.881 6.964 -0.517 1.00 0.00 C ATOM 27 CG LYS A 3 -4.367 6.762 0.920 1.00 0.00 C ATOM 28 CD LYS A 3 -5.007 8.056 1.429 1.00 0.00 C ATOM 29 CE LYS A 3 -3.948 8.904 2.137 1.00 0.00 C ATOM 30 NZ LYS A 3 -3.537 8.231 3.401 1.00 0.00 N ATOM 0 H LYS A 3 -1.494 6.889 0.080 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.332 4.882 -0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.334 7.903 -0.599 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.732 7.031 -1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.089 5.946 0.960 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.532 6.480 1.561 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.438 8.613 0.597 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.822 7.826 2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.083 9.042 1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.345 9.896 2.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.238 8.947 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.340 7.692 3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.746 7.584 3.208 1.00 0.00 H new ATOM 44 N LYS A 4 -3.324 4.383 -2.863 1.00 0.00 N ATOM 45 CA LYS A 4 -3.404 4.084 -4.287 1.00 0.00 C ATOM 46 C LYS A 4 -2.014 4.067 -4.913 1.00 0.00 C ATOM 47 O LYS A 4 -1.701 3.202 -5.730 1.00 0.00 O ATOM 48 CB LYS A 4 -4.271 5.130 -4.991 1.00 0.00 C ATOM 49 CG LYS A 4 -4.931 4.504 -6.222 1.00 0.00 C ATOM 50 CD LYS A 4 -6.252 3.849 -5.814 1.00 0.00 C ATOM 51 CE LYS A 4 -6.597 2.734 -6.803 1.00 0.00 C ATOM 52 NZ LYS A 4 -6.010 1.450 -6.329 1.00 0.00 N ATOM 0 H LYS A 4 -3.506 3.588 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.853 3.098 -4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.033 5.505 -4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.661 5.983 -5.287 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.110 5.267 -6.980 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.267 3.763 -6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.172 3.443 -4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -7.049 4.593 -5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.679 2.639 -6.897 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.211 2.979 -7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.245 0.692 -7.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.977 1.545 -6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.398 1.215 -5.393 1.00 0.00 H new ATOM 66 N GLU A 5 -1.185 5.030 -4.524 1.00 0.00 N ATOM 67 CA GLU A 5 0.171 5.116 -5.055 1.00 0.00 C ATOM 68 C GLU A 5 1.005 3.926 -4.592 1.00 0.00 C ATOM 69 O GLU A 5 0.488 2.821 -4.428 1.00 0.00 O ATOM 70 CB GLU A 5 0.832 6.416 -4.590 1.00 0.00 C ATOM 71 CG GLU A 5 -0.018 7.608 -5.035 1.00 0.00 C ATOM 72 CD GLU A 5 -0.378 8.470 -3.829 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.761 7.908 -2.817 1.00 0.00 O ATOM 74 OE2 GLU A 5 -0.266 9.680 -3.936 1.00 0.00 O ATOM 0 H GLU A 5 -1.425 5.756 -3.849 1.00 0.00 H new ATOM 0 HA GLU A 5 0.116 5.105 -6.144 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.937 6.415 -3.505 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.836 6.496 -5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.529 8.202 -5.767 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.926 7.255 -5.525 1.00 0.00 H new ATOM 81 N CYS A 6 2.297 4.159 -4.383 1.00 0.00 N ATOM 82 CA CYS A 6 3.192 3.099 -3.937 1.00 0.00 C ATOM 83 C CYS A 6 3.237 1.968 -4.959 1.00 0.00 C ATOM 84 O CYS A 6 3.872 0.938 -4.733 1.00 0.00 O ATOM 85 CB CYS A 6 2.721 2.551 -2.588 1.00 0.00 C ATOM 86 SG CYS A 6 4.069 2.666 -1.384 1.00 0.00 S ATOM 0 H CYS A 6 2.745 5.066 -4.514 1.00 0.00 H new ATOM 0 HA CYS A 6 4.193 3.517 -3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.857 3.114 -2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.403 1.514 -2.696 1.00 0.00 H new ATOM 91 N SER A 7 2.557 2.167 -6.084 1.00 0.00 N ATOM 92 CA SER A 7 2.526 1.156 -7.136 1.00 0.00 C ATOM 93 C SER A 7 3.813 1.195 -7.953 1.00 0.00 C ATOM 94 O SER A 7 4.023 2.105 -8.755 1.00 0.00 O ATOM 95 CB SER A 7 1.328 1.395 -8.054 1.00 0.00 C ATOM 96 OG SER A 7 0.388 0.342 -7.884 1.00 0.00 O ATOM 0 H SER A 7 2.024 3.012 -6.290 1.00 0.00 H new ATOM 0 HA SER A 7 2.435 0.175 -6.670 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.863 2.353 -7.822 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.655 1.442 -9.093 1.00 0.00 H new ATOM 0 HG SER A 7 0.531 -0.087 -7.014 1.00 0.00 H new ATOM 102 N GLY A 8 4.671 0.202 -7.744 1.00 0.00 N ATOM 103 CA GLY A 8 5.935 0.134 -8.467 1.00 0.00 C ATOM 104 C GLY A 8 5.826 -0.793 -9.672 1.00 0.00 C ATOM 105 O GLY A 8 5.111 -0.499 -10.630 1.00 0.00 O ATOM 0 H GLY A 8 4.516 -0.561 -7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.224 1.132 -8.796 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.721 -0.221 -7.800 1.00 0.00 H new ATOM 109 N SER A 9 6.541 -1.912 -9.618 1.00 0.00 N ATOM 110 CA SER A 9 6.518 -2.874 -10.714 1.00 0.00 C ATOM 111 C SER A 9 5.607 -4.050 -10.376 1.00 0.00 C ATOM 112 O SER A 9 6.043 -5.029 -9.770 1.00 0.00 O ATOM 113 CB SER A 9 7.932 -3.384 -10.990 1.00 0.00 C ATOM 114 OG SER A 9 8.467 -2.700 -12.116 1.00 0.00 O ATOM 0 H SER A 9 7.139 -2.174 -8.834 1.00 0.00 H new ATOM 0 HA SER A 9 6.132 -2.375 -11.603 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.566 -3.223 -10.118 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.914 -4.458 -11.177 1.00 0.00 H new ATOM 0 HG SER A 9 9.375 -3.024 -12.295 1.00 0.00 H new ATOM 120 N ARG A 10 4.344 -3.947 -10.771 1.00 0.00 N ATOM 121 CA ARG A 10 3.381 -5.009 -10.505 1.00 0.00 C ATOM 122 C ARG A 10 3.314 -5.309 -9.011 1.00 0.00 C ATOM 123 O ARG A 10 2.918 -6.402 -8.605 1.00 0.00 O ATOM 124 CB ARG A 10 3.776 -6.276 -11.266 1.00 0.00 C ATOM 125 CG ARG A 10 3.807 -5.983 -12.766 1.00 0.00 C ATOM 126 CD ARG A 10 4.784 -6.938 -13.453 1.00 0.00 C ATOM 127 NE ARG A 10 4.658 -6.835 -14.903 1.00 0.00 N ATOM 128 CZ ARG A 10 5.550 -7.395 -15.712 1.00 0.00 C ATOM 129 NH1 ARG A 10 6.561 -8.052 -15.214 1.00 0.00 N ATOM 130 NH2 ARG A 10 5.415 -7.288 -17.006 1.00 0.00 N ATOM 0 H ARG A 10 3.964 -3.145 -11.273 1.00 0.00 H new ATOM 0 HA ARG A 10 2.399 -4.676 -10.841 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.754 -6.623 -10.932 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.065 -7.075 -11.056 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.810 -6.099 -13.190 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.109 -4.950 -12.939 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.805 -6.703 -13.152 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.586 -7.962 -13.136 1.00 0.00 H new ATOM 0 HE ARG A 10 3.871 -6.324 -15.302 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.667 -8.136 -14.203 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.246 -8.482 -15.836 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.625 -6.774 -17.396 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.100 -7.718 -17.628 1.00 0.00 H new ATOM 144 N ARG A 11 3.704 -4.332 -8.199 1.00 0.00 N ATOM 145 CA ARG A 11 3.682 -4.503 -6.751 1.00 0.00 C ATOM 146 C ARG A 11 3.197 -3.228 -6.069 1.00 0.00 C ATOM 147 O ARG A 11 3.529 -2.120 -6.491 1.00 0.00 O ATOM 148 CB ARG A 11 5.083 -4.854 -6.245 1.00 0.00 C ATOM 149 CG ARG A 11 4.971 -5.745 -5.007 1.00 0.00 C ATOM 150 CD ARG A 11 4.798 -7.202 -5.440 1.00 0.00 C ATOM 151 NE ARG A 11 6.094 -7.870 -5.491 1.00 0.00 N ATOM 152 CZ ARG A 11 6.200 -9.133 -5.891 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.134 -9.797 -6.246 1.00 0.00 N ATOM 154 NH2 ARG A 11 7.371 -9.709 -5.927 1.00 0.00 N ATOM 0 H ARG A 11 4.036 -3.421 -8.515 1.00 0.00 H new ATOM 0 HA ARG A 11 2.995 -5.314 -6.510 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.645 -5.367 -7.025 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.632 -3.944 -6.003 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.863 -5.642 -4.390 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.123 -5.433 -4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.141 -7.721 -4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.320 -7.244 -6.419 1.00 0.00 H new ATOM 0 HE ARG A 11 6.933 -7.359 -5.215 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.219 -9.347 -6.217 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.216 -10.766 -6.553 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.204 -9.190 -5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.453 -10.678 -6.234 1.00 0.00 H new ATOM 168 N THR A 12 2.411 -3.392 -5.009 1.00 0.00 N ATOM 169 CA THR A 12 1.888 -2.245 -4.275 1.00 0.00 C ATOM 170 C THR A 12 1.699 -2.592 -2.802 1.00 0.00 C ATOM 171 O THR A 12 1.694 -1.710 -1.944 1.00 0.00 O ATOM 172 CB THR A 12 0.546 -1.811 -4.874 1.00 0.00 C ATOM 173 OG1 THR A 12 0.741 -1.400 -6.220 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.026 -0.649 -4.061 1.00 0.00 C ATOM 0 H THR A 12 2.124 -4.299 -4.642 1.00 0.00 H new ATOM 0 HA THR A 12 2.605 -1.428 -4.355 1.00 0.00 H new ATOM 0 HB THR A 12 -0.152 -2.648 -4.847 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.006 -1.735 -6.774 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.980 -0.341 -4.488 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.176 -0.966 -3.029 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.670 0.190 -4.086 1.00 0.00 H new ATOM 182 N LYS A 13 1.543 -3.881 -2.519 1.00 0.00 N ATOM 183 CA LYS A 13 1.349 -4.332 -1.144 1.00 0.00 C ATOM 184 C LYS A 13 2.675 -4.356 -0.395 1.00 0.00 C ATOM 185 O LYS A 13 2.736 -4.768 0.763 1.00 0.00 O ATOM 186 CB LYS A 13 0.731 -5.731 -1.138 1.00 0.00 C ATOM 187 CG LYS A 13 -0.631 -5.694 -1.838 1.00 0.00 C ATOM 188 CD LYS A 13 -0.502 -6.291 -3.240 1.00 0.00 C ATOM 189 CE LYS A 13 -1.724 -5.901 -4.075 1.00 0.00 C ATOM 190 NZ LYS A 13 -1.791 -6.764 -5.288 1.00 0.00 N ATOM 0 H LYS A 13 1.547 -4.626 -3.215 1.00 0.00 H new ATOM 0 HA LYS A 13 0.677 -3.635 -0.644 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.392 -6.434 -1.644 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.615 -6.084 -0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.365 -6.255 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.992 -4.667 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.409 -5.930 -3.718 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.421 -7.376 -3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.633 -6.014 -3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.661 -4.852 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.621 -6.500 -5.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.928 -6.635 -5.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.871 -7.760 -5.001 1.00 0.00 H new ATOM 204 N LYS A 14 3.734 -3.913 -1.062 1.00 0.00 N ATOM 205 CA LYS A 14 5.057 -3.889 -0.448 1.00 0.00 C ATOM 206 C LYS A 14 5.151 -2.769 0.581 1.00 0.00 C ATOM 207 O LYS A 14 5.842 -2.899 1.591 1.00 0.00 O ATOM 208 CB LYS A 14 6.128 -3.689 -1.522 1.00 0.00 C ATOM 209 CG LYS A 14 6.094 -2.242 -2.016 1.00 0.00 C ATOM 210 CD LYS A 14 6.860 -2.133 -3.335 1.00 0.00 C ATOM 211 CE LYS A 14 6.912 -0.670 -3.777 1.00 0.00 C ATOM 212 NZ LYS A 14 7.873 0.075 -2.917 1.00 0.00 N ATOM 0 H LYS A 14 3.704 -3.568 -2.021 1.00 0.00 H new ATOM 0 HA LYS A 14 5.220 -4.842 0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.112 -3.923 -1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.956 -4.372 -2.354 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.062 -1.919 -2.155 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.537 -1.582 -1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.871 -2.523 -3.214 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.374 -2.738 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.217 -0.605 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.921 -0.222 -3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.103 0.987 -3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.446 0.243 -1.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.743 -0.484 -2.804 1.00 0.00 H new ATOM 226 N CYS A 15 4.452 -1.670 0.317 1.00 0.00 N ATOM 227 CA CYS A 15 4.464 -0.532 1.228 1.00 0.00 C ATOM 228 C CYS A 15 3.041 -0.120 1.593 1.00 0.00 C ATOM 229 O CYS A 15 2.786 0.356 2.699 1.00 0.00 O ATOM 230 CB CYS A 15 5.186 0.651 0.576 1.00 0.00 C ATOM 231 SG CYS A 15 4.711 0.766 -1.168 1.00 0.00 S ATOM 0 H CYS A 15 3.874 -1.544 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 15 4.990 -0.825 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.932 1.576 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.265 0.524 0.662 1.00 0.00 H new ATOM 236 N MET A 16 2.119 -0.304 0.655 1.00 0.00 N ATOM 237 CA MET A 16 0.725 0.055 0.888 1.00 0.00 C ATOM 238 C MET A 16 0.210 -0.595 2.167 1.00 0.00 C ATOM 239 O MET A 16 -0.535 0.019 2.930 1.00 0.00 O ATOM 240 CB MET A 16 -0.135 -0.392 -0.296 1.00 0.00 C ATOM 241 CG MET A 16 -1.595 -0.014 -0.039 1.00 0.00 C ATOM 242 SD MET A 16 -2.452 0.190 -1.621 1.00 0.00 S ATOM 243 CE MET A 16 -4.089 0.564 -0.945 1.00 0.00 C ATOM 0 H MET A 16 2.309 -0.697 -0.267 1.00 0.00 H new ATOM 0 HA MET A 16 0.662 1.138 0.994 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.218 0.079 -1.213 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.047 -1.469 -0.437 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.083 -0.787 0.554 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.647 0.910 0.537 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.791 0.729 -1.762 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.431 -0.273 -0.336 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.032 1.461 -0.329 1.00 0.00 H new ATOM 253 N GLN A 17 0.610 -1.840 2.394 1.00 0.00 N ATOM 254 CA GLN A 17 0.182 -2.563 3.585 1.00 0.00 C ATOM 255 C GLN A 17 0.592 -1.813 4.847 1.00 0.00 C ATOM 256 O GLN A 17 -0.216 -1.612 5.752 1.00 0.00 O ATOM 257 CB GLN A 17 0.802 -3.963 3.598 1.00 0.00 C ATOM 258 CG GLN A 17 0.073 -4.854 2.590 1.00 0.00 C ATOM 259 CD GLN A 17 -1.123 -5.526 3.256 1.00 0.00 C ATOM 260 OE1 GLN A 17 -2.186 -4.820 3.529 1.00 0.00 O flip ATOM 261 NE2 GLN A 17 -1.088 -6.724 3.535 1.00 0.00 N flip ATOM 0 H GLN A 17 1.225 -2.367 1.774 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.905 -2.646 3.563 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.862 -3.905 3.349 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.733 -4.394 4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.261 -4.258 1.741 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.755 -5.610 2.201 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.256 -7.273 3.320 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.891 -7.168 3.981 1.00 0.00 H new ATOM 270 N LYS A 18 1.855 -1.402 4.901 1.00 0.00 N ATOM 271 CA LYS A 18 2.364 -0.677 6.059 1.00 0.00 C ATOM 272 C LYS A 18 1.579 0.611 6.273 1.00 0.00 C ATOM 273 O LYS A 18 1.324 1.013 7.409 1.00 0.00 O ATOM 274 CB LYS A 18 3.845 -0.348 5.860 1.00 0.00 C ATOM 275 CG LYS A 18 4.691 -1.583 6.180 1.00 0.00 C ATOM 276 CD LYS A 18 4.279 -2.736 5.263 1.00 0.00 C ATOM 277 CE LYS A 18 5.351 -3.827 5.300 1.00 0.00 C ATOM 278 NZ LYS A 18 4.809 -5.076 4.695 1.00 0.00 N ATOM 0 H LYS A 18 2.540 -1.557 4.162 1.00 0.00 H new ATOM 0 HA LYS A 18 2.248 -1.309 6.939 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.023 -0.029 4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.134 0.481 6.506 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.749 -1.357 6.045 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.557 -1.868 7.223 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.320 -3.143 5.582 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.148 -2.374 4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.236 -3.500 4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.661 -4.013 6.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.537 -5.818 4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.976 -5.390 5.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.534 -4.893 3.709 1.00 0.00 H new ATOM 292 N CYS A 19 1.197 1.255 5.175 1.00 0.00 N ATOM 293 CA CYS A 19 0.440 2.500 5.253 1.00 0.00 C ATOM 294 C CYS A 19 -0.989 2.229 5.713 1.00 0.00 C ATOM 295 O CYS A 19 -1.584 3.036 6.426 1.00 0.00 O ATOM 296 CB CYS A 19 0.420 3.185 3.887 1.00 0.00 C ATOM 297 SG CYS A 19 2.103 3.670 3.432 1.00 0.00 S ATOM 0 H CYS A 19 1.397 0.938 4.226 1.00 0.00 H new ATOM 0 HA CYS A 19 0.924 3.154 5.978 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.009 2.511 3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.227 4.062 3.917 1.00 0.00 H new ATOM 302 N ASN A 20 -1.531 1.088 5.299 1.00 0.00 N ATOM 303 CA ASN A 20 -2.893 0.719 5.675 1.00 0.00 C ATOM 304 C ASN A 20 -2.985 0.481 7.178 1.00 0.00 C ATOM 305 O ASN A 20 -3.964 0.865 7.819 1.00 0.00 O ATOM 306 CB ASN A 20 -3.317 -0.543 4.927 1.00 0.00 C ATOM 307 CG ASN A 20 -3.981 -0.169 3.606 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.270 -0.321 3.468 1.00 0.00 O flip ATOM 309 ND2 ASN A 20 -3.309 0.274 2.675 1.00 0.00 N flip ATOM 0 H ASN A 20 -1.054 0.407 4.708 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.560 1.538 5.407 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.448 -1.174 4.741 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -4.007 -1.124 5.539 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.302 0.392 2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.759 0.523 1.794 1.00 0.00 H new ATOM 316 N ARG A 21 -1.959 -0.154 7.736 1.00 0.00 N ATOM 317 CA ARG A 21 -1.933 -0.435 9.167 1.00 0.00 C ATOM 318 C ARG A 21 -1.789 0.859 9.963 1.00 0.00 C ATOM 319 O ARG A 21 -2.484 1.070 10.956 1.00 0.00 O ATOM 320 CB ARG A 21 -0.769 -1.371 9.495 1.00 0.00 C ATOM 321 CG ARG A 21 -1.285 -2.567 10.296 1.00 0.00 C ATOM 322 CD ARG A 21 -1.925 -2.075 11.596 1.00 0.00 C ATOM 323 NE ARG A 21 -1.469 -2.885 12.719 1.00 0.00 N ATOM 324 CZ ARG A 21 -0.341 -2.597 13.361 1.00 0.00 C ATOM 325 NH1 ARG A 21 0.380 -1.575 12.988 1.00 0.00 N ATOM 326 NH2 ARG A 21 0.046 -3.336 14.365 1.00 0.00 N ATOM 0 H ARG A 21 -1.140 -0.482 7.223 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.872 -0.915 9.442 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.294 -1.713 8.576 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.010 -0.837 10.067 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.014 -3.124 9.708 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.465 -3.250 10.518 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.667 -1.029 11.764 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.011 -2.127 11.518 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.025 -3.686 13.017 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.078 -0.997 12.204 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.245 -1.354 13.481 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.517 -4.135 14.657 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.911 -3.115 14.857 1.00 0.00 H new ATOM 340 N GLU A 22 -0.881 1.723 9.519 1.00 0.00 N ATOM 341 CA GLU A 22 -0.655 2.993 10.197 1.00 0.00 C ATOM 342 C GLU A 22 -1.907 3.864 10.137 1.00 0.00 C ATOM 343 O GLU A 22 -2.424 4.296 11.167 1.00 0.00 O ATOM 344 CB GLU A 22 0.514 3.733 9.544 1.00 0.00 C ATOM 345 CG GLU A 22 1.813 3.381 10.272 1.00 0.00 C ATOM 346 CD GLU A 22 3.012 3.853 9.458 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.091 5.041 9.189 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.834 3.020 9.113 1.00 0.00 O ATOM 0 H GLU A 22 -0.294 1.568 8.699 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.418 2.788 11.241 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.589 3.459 8.492 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.344 4.809 9.582 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.825 3.848 11.257 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.871 2.304 10.429 1.00 0.00 H new ATOM 355 N HIS A 23 -2.387 4.117 8.924 1.00 0.00 N ATOM 356 CA HIS A 23 -3.578 4.940 8.741 1.00 0.00 C ATOM 357 C HIS A 23 -4.817 4.211 9.249 1.00 0.00 C ATOM 358 O HIS A 23 -5.943 4.667 9.050 1.00 0.00 O ATOM 359 CB HIS A 23 -3.755 5.280 7.260 1.00 0.00 C ATOM 360 CG HIS A 23 -4.040 6.750 7.114 1.00 0.00 C ATOM 361 ND1 HIS A 23 -3.172 7.722 7.588 1.00 0.00 N ATOM 362 CD2 HIS A 23 -5.091 7.428 6.550 1.00 0.00 C ATOM 363 CE1 HIS A 23 -3.712 8.921 7.302 1.00 0.00 C ATOM 364 NE2 HIS A 23 -4.882 8.799 6.670 1.00 0.00 N ATOM 0 H HIS A 23 -1.974 3.768 8.059 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.452 5.860 9.312 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.855 5.016 6.705 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.573 4.696 6.837 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.950 6.968 6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -3.255 9.867 7.553 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.492 9.549 6.345 1.00 0.00 H new ATOM 373 N GLY A 24 -4.602 3.076 9.905 1.00 0.00 N ATOM 374 CA GLY A 24 -5.710 2.291 10.437 1.00 0.00 C ATOM 375 C GLY A 24 -5.976 2.643 11.896 1.00 0.00 C ATOM 376 O GLY A 24 -6.930 2.149 12.500 1.00 0.00 O ATOM 0 H GLY A 24 -3.678 2.681 10.080 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.607 2.474 9.845 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.482 1.229 10.351 1.00 0.00 H new ATOM 380 N HIS A 25 -5.128 3.499 12.458 1.00 0.00 N ATOM 381 CA HIS A 25 -5.281 3.907 13.849 1.00 0.00 C ATOM 382 C HIS A 25 -6.694 4.420 14.106 1.00 0.00 C ATOM 383 O HIS A 25 -7.161 5.333 13.426 1.00 0.00 O ATOM 384 CB HIS A 25 -4.269 5.004 14.185 1.00 0.00 C ATOM 385 CG HIS A 25 -3.676 4.742 15.542 1.00 0.00 C ATOM 386 ND1 HIS A 25 -4.423 4.221 16.587 1.00 0.00 N ATOM 387 CD2 HIS A 25 -2.410 4.923 16.042 1.00 0.00 C ATOM 388 CE1 HIS A 25 -3.608 4.108 17.651 1.00 0.00 C ATOM 389 NE2 HIS A 25 -2.370 4.523 17.374 1.00 0.00 N ATOM 0 H HIS A 25 -4.334 3.920 11.976 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.101 3.039 14.484 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.482 5.030 13.432 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -4.756 5.979 14.171 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -5.411 3.969 16.555 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.572 5.316 15.486 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.918 3.728 18.613 1.00 0.00 H new HETATM 398 N NH2 A 26 -7.408 3.882 15.057 1.00 0.00 N TER 401 NH2 A 26