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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -140:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= 0.291 (180deg=0.0966) USER MOD Single : A 14 GLN : amide:sc= -2.83 K(o=-2.8,f=-4.7!) USER MOD Single : A 16 LYS NZ :NH3+ -130:sc= -3.38 (180deg=-4.53!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.222 10.469 4.708 1.00 0.00 N ATOM 2 CA GLU A 1 -4.396 9.615 4.692 1.00 0.00 C ATOM 3 C GLU A 1 -5.520 10.273 3.889 1.00 0.00 C ATOM 4 O GLU A 1 -6.481 10.782 4.463 1.00 0.00 O ATOM 5 CB GLU A 1 -4.856 9.289 6.114 1.00 0.00 C ATOM 6 CG GLU A 1 -4.187 8.012 6.628 1.00 0.00 C ATOM 7 CD GLU A 1 -4.139 7.994 8.156 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.688 8.970 8.773 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.593 6.918 8.704 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.467 10.010 5.256 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.895 10.628 3.734 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.462 11.381 5.145 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.131 8.675 4.207 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -4.617 10.121 6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.939 9.168 6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.734 7.141 6.268 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.175 7.941 6.228 1.00 0.00 H new ATOM 17 N MET A 2 -5.363 10.240 2.574 1.00 0.00 N ATOM 18 CA MET A 2 -6.353 10.826 1.687 1.00 0.00 C ATOM 19 C MET A 2 -7.352 9.771 1.207 1.00 0.00 C ATOM 20 O MET A 2 -8.535 10.062 1.039 1.00 0.00 O ATOM 21 CB MET A 2 -5.651 11.451 0.480 1.00 0.00 C ATOM 22 CG MET A 2 -5.253 12.901 0.767 1.00 0.00 C ATOM 23 SD MET A 2 -4.591 13.656 -0.708 1.00 0.00 S ATOM 24 CE MET A 2 -5.488 15.199 -0.696 1.00 0.00 C ATOM 0 H MET A 2 -4.565 9.816 2.101 1.00 0.00 H new ATOM 0 HA MET A 2 -6.899 11.592 2.238 1.00 0.00 H new ATOM 0 HB2 MET A 2 -4.764 10.869 0.229 1.00 0.00 H new ATOM 0 HB3 MET A 2 -6.310 11.416 -0.387 1.00 0.00 H new ATOM 0 HG2 MET A 2 -6.120 13.463 1.115 1.00 0.00 H new ATOM 0 HG3 MET A 2 -4.512 12.932 1.565 1.00 0.00 H new ATOM 0 HE1 MET A 2 -5.193 15.798 -1.557 1.00 0.00 H new ATOM 0 HE2 MET A 2 -6.558 14.998 -0.744 1.00 0.00 H new ATOM 0 HE3 MET A 2 -5.262 15.744 0.220 1.00 0.00 H new ATOM 34 N ARG A 3 -6.838 8.567 0.999 1.00 0.00 N ATOM 35 CA ARG A 3 -7.670 7.468 0.541 1.00 0.00 C ATOM 36 C ARG A 3 -6.884 6.156 0.578 1.00 0.00 C ATOM 37 O ARG A 3 -7.271 5.215 1.271 1.00 0.00 O ATOM 38 CB ARG A 3 -8.173 7.714 -0.883 1.00 0.00 C ATOM 39 CG ARG A 3 -9.561 7.102 -1.088 1.00 0.00 C ATOM 40 CD ARG A 3 -10.137 7.493 -2.450 1.00 0.00 C ATOM 41 NE ARG A 3 -11.243 8.459 -2.272 1.00 0.00 N ATOM 42 CZ ARG A 3 -11.887 9.059 -3.284 1.00 0.00 C ATOM 43 NH1 ARG A 3 -11.538 8.795 -4.550 1.00 0.00 N ATOM 44 NH2 ARG A 3 -12.880 9.922 -3.028 1.00 0.00 N ATOM 0 H ARG A 3 -5.856 8.329 1.139 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.528 7.400 1.210 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.212 8.786 -1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.473 7.284 -1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.498 6.016 -1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.231 7.437 -0.296 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.357 7.931 -3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.498 6.606 -2.970 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.534 8.683 -1.320 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.783 8.138 -4.744 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.028 9.251 -5.320 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.146 10.122 -2.064 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.370 10.378 -3.797 1.00 0.00 H new ATOM 58 N LEU A 4 -5.795 6.135 -0.176 1.00 0.00 N ATOM 59 CA LEU A 4 -4.951 4.953 -0.238 1.00 0.00 C ATOM 60 C LEU A 4 -3.782 5.116 0.735 1.00 0.00 C ATOM 61 O LEU A 4 -2.832 5.845 0.454 1.00 0.00 O ATOM 62 CB LEU A 4 -4.518 4.680 -1.680 1.00 0.00 C ATOM 63 CG LEU A 4 -5.204 3.501 -2.375 1.00 0.00 C ATOM 64 CD1 LEU A 4 -5.274 2.285 -1.449 1.00 0.00 C ATOM 65 CD2 LEU A 4 -6.585 3.901 -2.898 1.00 0.00 C ATOM 0 H LEU A 4 -5.477 6.917 -0.749 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.507 4.070 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.699 5.579 -2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.442 4.505 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.602 3.216 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.766 1.461 -1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.265 1.985 -1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.841 2.541 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.051 3.045 -3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.209 4.227 -2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.481 4.716 -3.614 1.00 0.00 H new ATOM 77 N SER A 5 -3.888 4.423 1.860 1.00 0.00 N ATOM 78 CA SER A 5 -2.852 4.481 2.876 1.00 0.00 C ATOM 79 C SER A 5 -2.715 3.121 3.561 1.00 0.00 C ATOM 80 O SER A 5 -1.640 2.523 3.552 1.00 0.00 O ATOM 81 CB SER A 5 -3.154 5.569 3.909 1.00 0.00 C ATOM 82 OG SER A 5 -2.602 5.259 5.186 1.00 0.00 O ATOM 0 H SER A 5 -4.677 3.818 2.090 1.00 0.00 H new ATOM 0 HA SER A 5 -1.909 4.732 2.390 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.752 6.521 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.233 5.693 4.001 1.00 0.00 H new ATOM 0 HG SER A 5 -3.237 5.513 5.887 1.00 0.00 H new ATOM 88 N LYS A 6 -3.817 2.671 4.140 1.00 0.00 N ATOM 89 CA LYS A 6 -3.834 1.393 4.830 1.00 0.00 C ATOM 90 C LYS A 6 -3.677 0.265 3.807 1.00 0.00 C ATOM 91 O LYS A 6 -2.902 -0.668 4.019 1.00 0.00 O ATOM 92 CB LYS A 6 -5.088 1.266 5.696 1.00 0.00 C ATOM 93 CG LYS A 6 -4.749 0.682 7.070 1.00 0.00 C ATOM 94 CD LYS A 6 -4.251 -0.759 6.945 1.00 0.00 C ATOM 95 CE LYS A 6 -5.417 -1.724 6.719 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.082 -3.071 7.235 1.00 0.00 N ATOM 0 H LYS A 6 -4.707 3.170 4.146 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.992 1.321 5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.551 2.245 5.817 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.817 0.628 5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.986 1.294 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.631 0.712 7.710 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.547 -0.834 6.117 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.711 -1.041 7.849 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.310 -1.348 7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.648 -1.782 5.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.953 -3.628 7.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.444 -3.550 6.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.613 -2.982 8.159 1.00 0.00 H new ATOM 110 N PHE A 7 -4.424 0.387 2.719 1.00 0.00 N ATOM 111 CA PHE A 7 -4.378 -0.610 1.664 1.00 0.00 C ATOM 112 C PHE A 7 -3.135 -0.426 0.790 1.00 0.00 C ATOM 113 O PHE A 7 -2.649 -1.381 0.187 1.00 0.00 O ATOM 114 CB PHE A 7 -5.627 -0.408 0.803 1.00 0.00 C ATOM 115 CG PHE A 7 -5.606 -1.187 -0.513 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.754 -0.821 -1.508 1.00 0.00 C ATOM 117 CD2 PHE A 7 -6.443 -2.245 -0.690 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.736 -1.544 -2.730 1.00 0.00 C ATOM 119 CE2 PHE A 7 -6.425 -2.968 -1.912 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.572 -2.603 -2.906 1.00 0.00 C ATOM 0 H PHE A 7 -5.065 1.162 2.546 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.340 -1.609 2.097 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.504 -0.707 1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.737 0.654 0.583 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.091 0.020 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.121 -2.535 0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.059 -1.253 -3.520 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.089 -3.808 -2.052 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.558 -3.154 -3.835 1.00 0.00 H new ATOM 130 N PHE A 8 -2.657 0.810 0.749 1.00 0.00 N ATOM 131 CA PHE A 8 -1.481 1.131 -0.040 1.00 0.00 C ATOM 132 C PHE A 8 -0.213 0.582 0.616 1.00 0.00 C ATOM 133 O PHE A 8 0.600 -0.066 -0.042 1.00 0.00 O ATOM 134 CB PHE A 8 -1.389 2.657 -0.104 1.00 0.00 C ATOM 135 CG PHE A 8 -0.441 3.178 -1.187 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.853 3.228 -2.482 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.810 3.592 -0.854 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.025 3.713 -3.487 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.689 4.076 -1.859 1.00 0.00 C ATOM 140 CZ PHE A 8 1.278 4.126 -3.154 1.00 0.00 C ATOM 0 H PHE A 8 -3.064 1.600 1.250 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.565 0.686 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.385 3.064 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.059 3.032 0.865 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.847 2.899 -2.746 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.136 3.553 0.175 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.302 3.754 -4.516 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.683 4.404 -1.595 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.946 4.494 -3.919 1.00 0.00 H new ATOM 150 N ARG A 9 -0.084 0.861 1.905 1.00 0.00 N ATOM 151 CA ARG A 9 1.072 0.403 2.657 1.00 0.00 C ATOM 152 C ARG A 9 0.923 -1.079 3.009 1.00 0.00 C ATOM 153 O ARG A 9 1.908 -1.751 3.311 1.00 0.00 O ATOM 154 CB ARG A 9 1.246 1.211 3.945 1.00 0.00 C ATOM 155 CG ARG A 9 2.545 2.018 3.915 1.00 0.00 C ATOM 156 CD ARG A 9 2.261 3.511 3.750 1.00 0.00 C ATOM 157 NE ARG A 9 2.692 3.964 2.409 1.00 0.00 N ATOM 158 CZ ARG A 9 3.965 3.966 1.990 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.939 3.539 2.806 1.00 0.00 N ATOM 160 NH2 ARG A 9 4.264 4.395 0.757 1.00 0.00 N ATOM 0 H ARG A 9 -0.761 1.398 2.447 1.00 0.00 H new ATOM 0 HA ARG A 9 1.953 0.544 2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.398 1.884 4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.251 0.538 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.102 1.850 4.837 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.173 1.671 3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.196 3.704 3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.786 4.077 4.520 1.00 0.00 H new ATOM 0 HE ARG A 9 1.976 4.295 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.711 3.213 3.745 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.908 3.540 2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.523 4.720 0.136 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.233 4.396 0.438 1.00 0.00 H new ATOM 174 N ASP A 10 -0.317 -1.545 2.958 1.00 0.00 N ATOM 175 CA ASP A 10 -0.607 -2.934 3.268 1.00 0.00 C ATOM 176 C ASP A 10 0.046 -3.834 2.217 1.00 0.00 C ATOM 177 O ASP A 10 0.184 -5.038 2.423 1.00 0.00 O ATOM 178 CB ASP A 10 -2.114 -3.200 3.248 1.00 0.00 C ATOM 179 CG ASP A 10 -2.769 -3.310 4.627 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.158 -3.972 5.493 1.00 0.00 O ATOM 181 OD2 ASP A 10 -3.866 -2.731 4.782 1.00 0.00 O ATOM 0 H ASP A 10 -1.132 -0.985 2.707 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.217 -3.146 4.263 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.602 -2.399 2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.298 -4.124 2.700 1.00 0.00 H new ATOM 186 N PHE A 11 0.430 -3.214 1.110 1.00 0.00 N ATOM 187 CA PHE A 11 1.065 -3.943 0.026 1.00 0.00 C ATOM 188 C PHE A 11 2.392 -3.294 -0.368 1.00 0.00 C ATOM 189 O PHE A 11 3.389 -3.985 -0.572 1.00 0.00 O ATOM 190 CB PHE A 11 0.109 -3.889 -1.169 1.00 0.00 C ATOM 191 CG PHE A 11 0.779 -4.177 -2.514 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.110 -5.452 -2.850 1.00 0.00 C ATOM 193 CD2 PHE A 11 1.042 -3.156 -3.374 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.731 -5.719 -4.099 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.663 -3.424 -4.623 1.00 0.00 C ATOM 196 CZ PHE A 11 1.995 -4.699 -4.959 1.00 0.00 C ATOM 0 H PHE A 11 0.313 -2.215 0.941 1.00 0.00 H new ATOM 0 HA PHE A 11 1.271 -4.967 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.693 -4.610 -1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.352 -2.902 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.901 -6.262 -2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.779 -2.143 -3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.994 -6.732 -4.366 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.872 -2.614 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.468 -4.902 -5.908 1.00 0.00 H new ATOM 206 N ILE A 12 2.363 -1.973 -0.465 1.00 0.00 N ATOM 207 CA ILE A 12 3.552 -1.223 -0.831 1.00 0.00 C ATOM 208 C ILE A 12 4.730 -1.689 0.029 1.00 0.00 C ATOM 209 O ILE A 12 5.845 -1.835 -0.468 1.00 0.00 O ATOM 210 CB ILE A 12 3.284 0.282 -0.743 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.425 0.755 -1.917 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.594 1.066 -0.639 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.225 0.746 -3.221 1.00 0.00 C ATOM 0 H ILE A 12 1.534 -1.403 -0.296 1.00 0.00 H new ATOM 0 HA ILE A 12 3.819 -1.416 -1.870 1.00 0.00 H new ATOM 0 HB ILE A 12 2.719 0.476 0.168 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.553 0.109 -2.017 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.056 1.761 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.376 2.132 -0.578 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.135 0.754 0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.206 0.871 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.591 1.087 -4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.083 1.411 -3.126 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.572 -0.266 -3.428 1.00 0.00 H new ATOM 225 N LEU A 13 4.439 -1.910 1.302 1.00 0.00 N ATOM 226 CA LEU A 13 5.459 -2.357 2.234 1.00 0.00 C ATOM 227 C LEU A 13 6.218 -3.539 1.626 1.00 0.00 C ATOM 228 O LEU A 13 7.386 -3.761 1.944 1.00 0.00 O ATOM 229 CB LEU A 13 4.841 -2.661 3.601 1.00 0.00 C ATOM 230 CG LEU A 13 4.272 -4.070 3.780 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.911 -4.333 5.244 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.083 -4.304 2.846 1.00 0.00 C ATOM 0 H LEU A 13 3.512 -1.788 1.710 1.00 0.00 H new ATOM 0 HA LEU A 13 6.188 -1.565 2.408 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.600 -2.497 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.043 -1.942 3.785 1.00 0.00 H new ATOM 0 HG LEU A 13 5.044 -4.788 3.504 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.509 -5.341 5.344 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.804 -4.235 5.862 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.163 -3.610 5.570 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.698 -5.313 2.993 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.299 -3.580 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.404 -4.186 1.811 1.00 0.00 H new ATOM 244 N GLN A 14 5.523 -4.265 0.764 1.00 0.00 N ATOM 245 CA GLN A 14 6.117 -5.419 0.108 1.00 0.00 C ATOM 246 C GLN A 14 7.015 -4.969 -1.046 1.00 0.00 C ATOM 247 O GLN A 14 6.748 -3.953 -1.686 1.00 0.00 O ATOM 248 CB GLN A 14 5.038 -6.387 -0.381 1.00 0.00 C ATOM 249 CG GLN A 14 5.299 -7.804 0.133 1.00 0.00 C ATOM 250 CD GLN A 14 6.707 -8.272 -0.240 1.00 0.00 C ATOM 251 OE1 GLN A 14 6.997 -8.611 -1.375 1.00 0.00 O ATOM 252 NE2 GLN A 14 7.565 -8.269 0.777 1.00 0.00 N ATOM 0 H GLN A 14 4.555 -4.078 0.504 1.00 0.00 H new ATOM 0 HA GLN A 14 6.732 -5.950 0.835 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.059 -6.048 -0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.014 -6.390 -1.471 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.178 -7.830 1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.561 -8.488 -0.286 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.257 -7.973 1.703 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.531 -8.563 0.630 1.00 0.00 H new ATOM 261 N ARG A 15 8.062 -5.748 -1.278 1.00 0.00 N ATOM 262 CA ARG A 15 9.000 -5.443 -2.344 1.00 0.00 C ATOM 263 C ARG A 15 8.271 -5.363 -3.687 1.00 0.00 C ATOM 264 O ARG A 15 8.480 -4.427 -4.456 1.00 0.00 O ATOM 265 CB ARG A 15 10.100 -6.504 -2.430 1.00 0.00 C ATOM 266 CG ARG A 15 11.191 -6.248 -1.388 1.00 0.00 C ATOM 267 CD ARG A 15 10.751 -6.731 -0.005 1.00 0.00 C ATOM 268 NE ARG A 15 10.316 -5.579 0.819 1.00 0.00 N ATOM 269 CZ ARG A 15 11.149 -4.814 1.538 1.00 0.00 C ATOM 270 NH1 ARG A 15 12.464 -5.073 1.541 1.00 0.00 N ATOM 271 NH2 ARG A 15 10.665 -3.791 2.255 1.00 0.00 N ATOM 0 H ARG A 15 8.281 -6.590 -0.745 1.00 0.00 H new ATOM 0 HA ARG A 15 9.457 -4.480 -2.118 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.669 -7.493 -2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.537 -6.500 -3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 15 12.107 -6.760 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 15 11.420 -5.183 -1.350 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.935 -7.447 -0.103 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.574 -7.250 0.487 1.00 0.00 H new ATOM 0 HE ARG A 15 9.321 -5.354 0.840 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.831 -5.853 0.996 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.097 -4.490 2.088 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.664 -3.595 2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.298 -3.208 2.803 1.00 0.00 H new ATOM 285 N LYS A 16 7.431 -6.359 -3.927 1.00 0.00 N ATOM 286 CA LYS A 16 6.670 -6.414 -5.163 1.00 0.00 C ATOM 287 C LYS A 16 6.191 -5.006 -5.526 1.00 0.00 C ATOM 288 O LYS A 16 5.705 -4.273 -4.667 1.00 0.00 O ATOM 289 CB LYS A 16 5.540 -7.439 -5.052 1.00 0.00 C ATOM 290 CG LYS A 16 6.083 -8.814 -4.658 1.00 0.00 C ATOM 291 CD LYS A 16 7.269 -9.209 -5.541 1.00 0.00 C ATOM 292 CE LYS A 16 8.596 -8.916 -4.839 1.00 0.00 C ATOM 293 NZ LYS A 16 9.341 -7.858 -5.559 1.00 0.00 N ATOM 0 H LYS A 16 7.261 -7.134 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 16 7.301 -6.758 -5.983 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.813 -7.105 -4.311 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.015 -7.511 -6.004 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.392 -8.801 -3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.294 -9.560 -4.748 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.209 -10.270 -5.784 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.223 -8.663 -6.483 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.409 -8.603 -3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.197 -9.824 -4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.318 -8.173 -5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.879 -7.668 -6.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.349 -6.989 -4.988 1.00 0.00 H new ATOM 307 N LYS A 17 6.345 -4.673 -6.798 1.00 0.00 N ATOM 308 CA LYS A 17 5.934 -3.367 -7.284 1.00 0.00 C ATOM 309 C LYS A 17 4.408 -3.263 -7.229 1.00 0.00 C ATOM 310 O LYS A 17 3.716 -3.778 -8.106 1.00 0.00 O ATOM 311 CB LYS A 17 6.518 -3.104 -8.674 1.00 0.00 C ATOM 312 CG LYS A 17 7.977 -2.654 -8.579 1.00 0.00 C ATOM 313 CD LYS A 17 8.074 -1.206 -8.094 1.00 0.00 C ATOM 314 CE LYS A 17 9.532 -0.790 -7.897 1.00 0.00 C ATOM 315 NZ LYS A 17 9.970 -1.071 -6.511 1.00 0.00 N ATOM 0 H LYS A 17 6.749 -5.285 -7.507 1.00 0.00 H new ATOM 0 HA LYS A 17 6.331 -2.580 -6.642 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.451 -4.009 -9.278 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.930 -2.339 -9.181 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.519 -3.307 -7.895 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.454 -2.747 -9.555 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.598 -0.544 -8.817 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.531 -1.096 -7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.168 -1.327 -8.601 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.645 0.273 -8.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.962 -0.782 -6.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.375 -0.539 -5.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.881 -2.089 -6.318 1.00 0.00 H new TER 329 LYS A 17