USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 171 hydrogens (0 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 GLU N :NH3+ 136:sc= 0.1 (180deg=-0.00852) USER MOD Single : A 2 MET CE :methyl -97:sc= -1.4 (180deg=-3.38!) USER MOD Single : A 5 SER OG : rot 180:sc=-0.00452 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.240 14.560 1.083 1.00 0.00 N ATOM 2 CA GLU A 1 -7.483 13.450 1.989 1.00 0.00 C ATOM 3 C GLU A 1 -6.671 12.227 1.560 1.00 0.00 C ATOM 4 O GLU A 1 -6.288 12.109 0.397 1.00 0.00 O ATOM 5 CB GLU A 1 -8.975 13.120 2.064 1.00 0.00 C ATOM 6 CG GLU A 1 -9.488 12.593 0.722 1.00 0.00 C ATOM 7 CD GLU A 1 -10.920 12.069 0.851 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.843 12.850 1.128 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.057 10.802 0.650 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.142 15.021 0.849 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.608 15.248 1.539 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.796 14.206 0.212 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.159 13.744 2.988 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.148 12.376 2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.535 14.012 2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.453 13.388 -0.022 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.835 11.795 0.367 1.00 0.00 H new ATOM 17 N MET A 2 -6.433 11.347 2.522 1.00 0.00 N ATOM 18 CA MET A 2 -5.674 10.136 2.257 1.00 0.00 C ATOM 19 C MET A 2 -6.604 8.935 2.072 1.00 0.00 C ATOM 20 O MET A 2 -7.120 8.390 3.046 1.00 0.00 O ATOM 21 CB MET A 2 -4.719 9.868 3.422 1.00 0.00 C ATOM 22 CG MET A 2 -3.304 10.347 3.093 1.00 0.00 C ATOM 23 SD MET A 2 -2.501 9.180 2.007 1.00 0.00 S ATOM 24 CE MET A 2 -2.784 9.976 0.434 1.00 0.00 C ATOM 0 H MET A 2 -6.752 11.448 3.485 1.00 0.00 H new ATOM 0 HA MET A 2 -5.108 10.278 1.336 1.00 0.00 H new ATOM 0 HB2 MET A 2 -5.080 10.376 4.317 1.00 0.00 H new ATOM 0 HB3 MET A 2 -4.703 8.801 3.645 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.344 11.328 2.620 1.00 0.00 H new ATOM 0 HG3 MET A 2 -2.727 10.459 4.011 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.658 9.535 -0.045 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.955 11.041 0.591 1.00 0.00 H new ATOM 0 HE3 MET A 2 -1.912 9.838 -0.205 1.00 0.00 H new ATOM 34 N ARG A 3 -6.789 8.559 0.815 1.00 0.00 N ATOM 35 CA ARG A 3 -7.648 7.433 0.490 1.00 0.00 C ATOM 36 C ARG A 3 -6.852 6.128 0.539 1.00 0.00 C ATOM 37 O ARG A 3 -7.236 5.187 1.233 1.00 0.00 O ATOM 38 CB ARG A 3 -8.265 7.595 -0.901 1.00 0.00 C ATOM 39 CG ARG A 3 -9.591 6.838 -1.003 1.00 0.00 C ATOM 40 CD ARG A 3 -10.366 7.257 -2.254 1.00 0.00 C ATOM 41 NE ARG A 3 -10.585 6.085 -3.130 1.00 0.00 N ATOM 42 CZ ARG A 3 -11.566 5.999 -4.039 1.00 0.00 C ATOM 43 NH1 ARG A 3 -12.426 7.016 -4.195 1.00 0.00 N ATOM 44 NH2 ARG A 3 -11.688 4.897 -4.791 1.00 0.00 N ATOM 0 H ARG A 3 -6.359 9.014 0.010 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.449 7.402 1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.429 8.652 -1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.571 7.225 -1.656 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.400 5.765 -1.031 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.194 7.031 -0.116 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.324 7.693 -1.969 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.813 8.026 -2.793 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.949 5.293 -3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.333 7.855 -3.622 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.173 6.951 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.034 4.123 -4.672 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.435 4.832 -5.483 1.00 0.00 H new ATOM 58 N LEU A 4 -5.757 6.110 -0.206 1.00 0.00 N ATOM 59 CA LEU A 4 -4.903 4.936 -0.256 1.00 0.00 C ATOM 60 C LEU A 4 -3.751 5.105 0.736 1.00 0.00 C ATOM 61 O LEU A 4 -2.797 5.834 0.466 1.00 0.00 O ATOM 62 CB LEU A 4 -4.446 4.668 -1.691 1.00 0.00 C ATOM 63 CG LEU A 4 -5.133 3.503 -2.408 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.227 2.278 -1.497 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.502 3.923 -2.948 1.00 0.00 C ATOM 0 H LEU A 4 -5.441 6.891 -0.781 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.457 4.048 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.605 5.573 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.372 4.480 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.522 3.220 -3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.719 1.465 -2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.225 1.965 -1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.804 2.530 -0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.969 3.077 -3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.135 4.247 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.378 4.744 -3.654 1.00 0.00 H new ATOM 77 N SER A 5 -3.877 4.420 1.862 1.00 0.00 N ATOM 78 CA SER A 5 -2.857 4.485 2.895 1.00 0.00 C ATOM 79 C SER A 5 -2.715 3.123 3.578 1.00 0.00 C ATOM 80 O SER A 5 -1.634 2.536 3.582 1.00 0.00 O ATOM 81 CB SER A 5 -3.189 5.564 3.929 1.00 0.00 C ATOM 82 OG SER A 5 -2.858 5.154 5.253 1.00 0.00 O ATOM 0 H SER A 5 -4.670 3.817 2.082 1.00 0.00 H new ATOM 0 HA SER A 5 -1.910 4.749 2.424 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.647 6.478 3.686 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.252 5.801 3.878 1.00 0.00 H new ATOM 0 HG SER A 5 -3.083 5.870 5.883 1.00 0.00 H new ATOM 88 N LYS A 6 -3.824 2.659 4.137 1.00 0.00 N ATOM 89 CA LYS A 6 -3.836 1.376 4.821 1.00 0.00 C ATOM 90 C LYS A 6 -3.672 0.254 3.794 1.00 0.00 C ATOM 91 O LYS A 6 -2.895 -0.675 4.004 1.00 0.00 O ATOM 92 CB LYS A 6 -5.092 1.241 5.684 1.00 0.00 C ATOM 93 CG LYS A 6 -4.739 0.771 7.097 1.00 0.00 C ATOM 94 CD LYS A 6 -4.039 -0.589 7.062 1.00 0.00 C ATOM 95 CE LYS A 6 -5.045 -1.728 7.240 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.183 -2.078 8.671 1.00 0.00 N ATOM 0 H LYS A 6 -4.719 3.148 4.130 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.994 1.304 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.608 2.200 5.734 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.780 0.533 5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.092 1.505 7.578 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.645 0.702 7.699 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.514 -0.708 6.114 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.288 -0.636 7.850 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.013 -1.432 6.837 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.718 -2.601 6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.869 -2.853 8.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.261 -2.380 9.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.516 -1.247 9.201 1.00 0.00 H new ATOM 110 N PHE A 7 -4.417 0.379 2.705 1.00 0.00 N ATOM 111 CA PHE A 7 -4.364 -0.614 1.645 1.00 0.00 C ATOM 112 C PHE A 7 -3.118 -0.423 0.777 1.00 0.00 C ATOM 113 O PHE A 7 -2.627 -1.375 0.172 1.00 0.00 O ATOM 114 CB PHE A 7 -5.609 -0.409 0.778 1.00 0.00 C ATOM 115 CG PHE A 7 -5.581 -1.181 -0.542 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.724 -0.809 -1.530 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.415 -2.241 -0.728 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.698 -1.525 -2.755 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.389 -2.957 -1.953 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.532 -2.585 -2.941 1.00 0.00 C ATOM 0 H PHE A 7 -5.060 1.152 2.534 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.326 -1.615 2.075 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.489 -0.712 1.346 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.719 0.654 0.563 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.063 0.032 -1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.096 -2.537 0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.017 -1.229 -3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.050 -3.798 -2.101 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.513 -3.130 -3.873 1.00 0.00 H new ATOM 130 N PHE A 8 -2.640 0.813 0.746 1.00 0.00 N ATOM 131 CA PHE A 8 -1.460 1.140 -0.037 1.00 0.00 C ATOM 132 C PHE A 8 -0.195 0.589 0.623 1.00 0.00 C ATOM 133 O PHE A 8 0.622 -0.055 -0.034 1.00 0.00 O ATOM 134 CB PHE A 8 -1.370 2.666 -0.092 1.00 0.00 C ATOM 135 CG PHE A 8 -0.411 3.194 -1.161 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.795 3.220 -2.465 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.825 3.637 -0.807 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.095 3.709 -3.458 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.715 4.127 -1.799 1.00 0.00 C ATOM 140 CZ PHE A 8 1.331 4.153 -3.104 1.00 0.00 C ATOM 0 H PHE A 8 -3.049 1.600 1.250 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.539 0.701 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.364 3.072 -0.278 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.051 3.036 0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.777 2.869 -2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.130 3.616 0.229 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.210 3.728 -4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.697 4.479 -1.518 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.007 4.526 -3.859 1.00 0.00 H new ATOM 150 N ARG A 9 -0.072 0.862 1.913 1.00 0.00 N ATOM 151 CA ARG A 9 1.080 0.402 2.670 1.00 0.00 C ATOM 152 C ARG A 9 0.926 -1.079 3.024 1.00 0.00 C ATOM 153 O ARG A 9 1.909 -1.754 3.327 1.00 0.00 O ATOM 154 CB ARG A 9 1.254 1.211 3.956 1.00 0.00 C ATOM 155 CG ARG A 9 2.543 2.034 3.918 1.00 0.00 C ATOM 156 CD ARG A 9 2.574 2.946 2.689 1.00 0.00 C ATOM 157 NE ARG A 9 2.252 4.335 3.082 1.00 0.00 N ATOM 158 CZ ARG A 9 3.028 5.093 3.867 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.177 4.600 4.350 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.656 6.344 4.172 1.00 0.00 N ATOM 0 H ARG A 9 -0.752 1.397 2.454 1.00 0.00 H new ATOM 0 HA ARG A 9 1.963 0.540 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.399 1.874 4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.274 0.538 4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.622 2.635 4.824 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.405 1.367 3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.559 2.910 2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.858 2.594 1.946 1.00 0.00 H new ATOM 0 HE ARG A 9 1.384 4.741 2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.460 3.648 4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.768 5.177 4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.781 6.719 3.806 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.248 6.921 4.770 1.00 0.00 H new ATOM 174 N ASP A 10 -0.315 -1.541 2.972 1.00 0.00 N ATOM 175 CA ASP A 10 -0.610 -2.929 3.282 1.00 0.00 C ATOM 176 C ASP A 10 0.039 -3.832 2.232 1.00 0.00 C ATOM 177 O ASP A 10 0.173 -5.037 2.441 1.00 0.00 O ATOM 178 CB ASP A 10 -2.117 -3.189 3.263 1.00 0.00 C ATOM 179 CG ASP A 10 -2.791 -3.195 4.638 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.040 -3.163 5.637 1.00 0.00 O ATOM 181 OD2 ASP A 10 -4.039 -3.230 4.658 1.00 0.00 O ATOM 0 H ASP A 10 -1.127 -0.978 2.720 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.220 -3.142 4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.594 -2.428 2.645 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.298 -4.150 2.782 1.00 0.00 H new ATOM 186 N PHE A 11 0.425 -3.215 1.124 1.00 0.00 N ATOM 187 CA PHE A 11 1.056 -3.947 0.041 1.00 0.00 C ATOM 188 C PHE A 11 2.377 -3.292 -0.368 1.00 0.00 C ATOM 189 O PHE A 11 3.375 -3.978 -0.580 1.00 0.00 O ATOM 190 CB PHE A 11 0.092 -3.909 -1.147 1.00 0.00 C ATOM 191 CG PHE A 11 0.766 -4.128 -2.503 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.023 -5.391 -2.938 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.107 -3.061 -3.273 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.649 -5.594 -4.197 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.733 -3.264 -4.532 1.00 0.00 C ATOM 196 CZ PHE A 11 1.990 -4.526 -4.966 1.00 0.00 C ATOM 0 H PHE A 11 0.312 -2.216 0.954 1.00 0.00 H new ATOM 0 HA PHE A 11 1.271 -4.968 0.358 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.673 -4.673 -1.006 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.418 -2.945 -1.158 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.751 -6.239 -2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.902 -2.059 -2.928 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.854 -6.596 -4.543 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.004 -2.416 -5.144 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.466 -4.681 -5.923 1.00 0.00 H new ATOM 206 N ILE A 12 2.340 -1.971 -0.467 1.00 0.00 N ATOM 207 CA ILE A 12 3.520 -1.215 -0.847 1.00 0.00 C ATOM 208 C ILE A 12 4.708 -1.673 0.003 1.00 0.00 C ATOM 209 O ILE A 12 5.824 -1.796 -0.500 1.00 0.00 O ATOM 210 CB ILE A 12 3.245 0.287 -0.760 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.304 0.738 -1.879 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.551 1.084 -0.755 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.087 1.104 -3.140 1.00 0.00 C ATOM 0 H ILE A 12 1.510 -1.405 -0.290 1.00 0.00 H new ATOM 0 HA ILE A 12 3.778 -1.408 -1.888 1.00 0.00 H new ATOM 0 HB ILE A 12 2.741 0.487 0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.595 -0.058 -2.105 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.723 1.598 -1.546 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.327 2.149 -0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.154 0.789 0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.104 0.883 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.394 1.421 -3.919 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.778 1.917 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.648 0.235 -3.485 1.00 0.00 H new ATOM 225 N LEU A 13 4.428 -1.913 1.275 1.00 0.00 N ATOM 226 CA LEU A 13 5.459 -2.353 2.199 1.00 0.00 C ATOM 227 C LEU A 13 6.232 -3.517 1.575 1.00 0.00 C ATOM 228 O LEU A 13 7.409 -3.716 1.871 1.00 0.00 O ATOM 229 CB LEU A 13 4.851 -2.680 3.564 1.00 0.00 C ATOM 230 CG LEU A 13 4.290 -4.095 3.728 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.958 -4.387 5.193 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.085 -4.316 2.811 1.00 0.00 C ATOM 0 H LEU A 13 3.501 -1.811 1.688 1.00 0.00 H new ATOM 0 HA LEU A 13 6.177 -1.553 2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.614 -2.523 4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.050 -1.968 3.763 1.00 0.00 H new ATOM 0 HG LEU A 13 5.059 -4.805 3.425 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.561 -5.398 5.282 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.862 -4.298 5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.214 -3.673 5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.705 -5.329 2.947 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.303 -3.599 3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.388 -4.178 1.773 1.00 0.00 H new ATOM 244 N GLN A 14 5.538 -4.258 0.723 1.00 0.00 N ATOM 245 CA GLN A 14 6.145 -5.397 0.055 1.00 0.00 C ATOM 246 C GLN A 14 6.630 -4.996 -1.340 1.00 0.00 C ATOM 247 O GLN A 14 5.888 -5.103 -2.315 1.00 0.00 O ATOM 248 CB GLN A 14 5.168 -6.572 -0.022 1.00 0.00 C ATOM 249 CG GLN A 14 5.281 -7.460 1.219 1.00 0.00 C ATOM 250 CD GLN A 14 4.338 -8.661 1.122 1.00 0.00 C ATOM 251 OE1 GLN A 14 3.806 -8.981 0.073 1.00 0.00 O ATOM 252 NE2 GLN A 14 4.162 -9.305 2.273 1.00 0.00 N ATOM 0 H GLN A 14 4.561 -4.092 0.480 1.00 0.00 H new ATOM 0 HA GLN A 14 7.006 -5.721 0.640 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.149 -6.197 -0.114 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.372 -7.162 -0.916 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.308 -7.808 1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.044 -6.878 2.110 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.639 -8.983 3.115 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.550 -10.120 2.313 1.00 0.00 H new ATOM 261 N ARG A 15 7.875 -4.545 -1.391 1.00 0.00 N ATOM 262 CA ARG A 15 8.469 -4.128 -2.650 1.00 0.00 C ATOM 263 C ARG A 15 8.808 -5.350 -3.507 1.00 0.00 C ATOM 264 O ARG A 15 8.824 -5.267 -4.734 1.00 0.00 O ATOM 265 CB ARG A 15 9.741 -3.311 -2.415 1.00 0.00 C ATOM 266 CG ARG A 15 9.521 -1.840 -2.773 1.00 0.00 C ATOM 267 CD ARG A 15 10.106 -1.516 -4.148 1.00 0.00 C ATOM 268 NE ARG A 15 9.015 -1.277 -5.119 1.00 0.00 N ATOM 269 CZ ARG A 15 8.411 -0.093 -5.293 1.00 0.00 C ATOM 270 NH1 ARG A 15 8.787 0.965 -4.563 1.00 0.00 N ATOM 271 NH2 ARG A 15 7.430 0.032 -6.198 1.00 0.00 N ATOM 0 H ARG A 15 8.489 -4.459 -0.581 1.00 0.00 H new ATOM 0 HA ARG A 15 7.741 -3.505 -3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.043 -3.394 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.555 -3.717 -3.015 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.454 -1.616 -2.766 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.985 -1.205 -2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.745 -0.635 -4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.733 -2.340 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 15 8.703 -2.062 -5.691 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.533 0.870 -3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.327 1.866 -4.696 1.00 0.00 H new ATOM 0 HH21 ARG A 15 7.143 -0.774 -6.754 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.970 0.933 -6.331 1.00 0.00 H new ATOM 285 N LYS A 16 9.067 -6.457 -2.826 1.00 0.00 N ATOM 286 CA LYS A 16 9.405 -7.694 -3.509 1.00 0.00 C ATOM 287 C LYS A 16 8.516 -7.847 -4.746 1.00 0.00 C ATOM 288 O LYS A 16 7.296 -7.948 -4.629 1.00 0.00 O ATOM 289 CB LYS A 16 9.324 -8.878 -2.544 1.00 0.00 C ATOM 290 CG LYS A 16 10.697 -9.192 -1.945 1.00 0.00 C ATOM 291 CD LYS A 16 11.136 -8.092 -0.976 1.00 0.00 C ATOM 292 CE LYS A 16 12.164 -7.164 -1.628 1.00 0.00 C ATOM 293 NZ LYS A 16 13.518 -7.440 -1.100 1.00 0.00 N ATOM 0 H LYS A 16 9.050 -6.523 -1.808 1.00 0.00 H new ATOM 0 HA LYS A 16 10.437 -7.667 -3.858 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.618 -8.653 -1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.943 -9.754 -3.069 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.660 -10.148 -1.423 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.432 -9.293 -2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.268 -7.514 -0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.564 -8.541 -0.080 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.154 -7.302 -2.709 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.897 -6.125 -1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.204 -6.802 -1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.528 -7.286 -0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.776 -8.427 -1.304 1.00 0.00 H new ATOM 307 N LYS A 17 9.163 -7.859 -5.902 1.00 0.00 N ATOM 308 CA LYS A 17 8.447 -7.999 -7.158 1.00 0.00 C ATOM 309 C LYS A 17 7.354 -9.058 -7.004 1.00 0.00 C ATOM 310 O LYS A 17 6.284 -8.943 -7.600 1.00 0.00 O ATOM 311 CB LYS A 17 9.423 -8.284 -8.302 1.00 0.00 C ATOM 312 CG LYS A 17 10.045 -6.990 -8.829 1.00 0.00 C ATOM 313 CD LYS A 17 9.045 -6.209 -9.683 1.00 0.00 C ATOM 314 CE LYS A 17 9.625 -4.859 -10.111 1.00 0.00 C ATOM 315 NZ LYS A 17 8.917 -3.752 -9.430 1.00 0.00 N ATOM 0 H LYS A 17 10.175 -7.774 -5.995 1.00 0.00 H new ATOM 0 HA LYS A 17 7.950 -7.065 -7.418 1.00 0.00 H new ATOM 0 HB2 LYS A 17 10.209 -8.954 -7.955 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.901 -8.796 -9.110 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.374 -6.373 -7.992 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.930 -7.223 -9.421 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.782 -6.792 -10.566 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.125 -6.051 -9.119 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.688 -4.821 -9.872 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.537 -4.745 -11.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.323 -2.843 -9.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.908 -3.780 -9.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.023 -3.854 -8.400 1.00 0.00 H new TER 329 LYS A 17