USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 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 ALA N :NH3+ 172:sc= -0.054 (180deg=-0.182) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= -0.137 (180deg=-0.718) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0937 X(o=-0.094,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.165 7.091 -10.544 1.00 0.00 N ATOM 2 CA ALA A 1 -7.763 5.713 -10.931 1.00 0.00 C ATOM 3 C ALA A 1 -6.515 5.727 -11.809 1.00 0.00 C ATOM 4 O ALA A 1 -6.222 4.751 -12.500 1.00 0.00 O ATOM 5 CB ALA A 1 -8.906 5.014 -11.652 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.087 7.062 -10.064 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.453 7.493 -9.902 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.237 7.684 -11.396 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.528 5.163 -10.020 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.598 4.006 -11.930 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.773 4.960 -10.993 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.167 5.574 -12.550 1.00 0.00 H new ATOM 13 N LYS A 2 -5.781 6.837 -11.780 1.00 0.00 N ATOM 14 CA LYS A 2 -4.567 6.969 -12.577 1.00 0.00 C ATOM 15 C LYS A 2 -3.315 6.728 -11.734 1.00 0.00 C ATOM 16 O LYS A 2 -2.200 6.732 -12.255 1.00 0.00 O ATOM 17 CB LYS A 2 -4.503 8.355 -13.221 1.00 0.00 C ATOM 18 CG LYS A 2 -3.962 8.338 -14.641 1.00 0.00 C ATOM 19 CD LYS A 2 -3.602 9.735 -15.119 1.00 0.00 C ATOM 20 CE LYS A 2 -2.977 9.703 -16.504 1.00 0.00 C ATOM 21 NZ LYS A 2 -1.925 10.744 -16.664 1.00 0.00 N ATOM 0 H LYS A 2 -6.006 7.655 -11.214 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.600 6.210 -13.358 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.502 8.791 -13.226 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.875 9.003 -12.609 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.081 7.698 -14.688 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.706 7.905 -15.309 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.497 10.357 -15.136 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.908 10.194 -14.415 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.544 8.719 -16.684 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.752 9.852 -17.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.524 10.688 -17.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.343 11.685 -16.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.172 10.587 -15.964 1.00 0.00 H new ATOM 35 N LYS A 3 -3.500 6.520 -10.432 1.00 0.00 N ATOM 36 CA LYS A 3 -2.376 6.279 -9.535 1.00 0.00 C ATOM 37 C LYS A 3 -2.847 5.837 -8.164 1.00 0.00 C ATOM 38 O LYS A 3 -2.241 6.173 -7.147 1.00 0.00 O ATOM 39 CB LYS A 3 -1.504 7.530 -9.415 1.00 0.00 C ATOM 40 CG LYS A 3 -0.088 7.241 -8.944 1.00 0.00 C ATOM 41 CD LYS A 3 0.810 8.457 -9.105 1.00 0.00 C ATOM 42 CE LYS A 3 2.201 8.064 -9.578 1.00 0.00 C ATOM 43 NZ LYS A 3 3.200 9.135 -9.312 1.00 0.00 N ATOM 0 H LYS A 3 -4.413 6.514 -9.978 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.780 5.473 -9.964 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.461 8.027 -10.384 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.974 8.226 -8.720 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.106 6.936 -7.898 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.323 6.406 -9.512 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.363 9.148 -9.820 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.883 8.985 -8.154 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.510 7.147 -9.076 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.174 7.849 -10.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.135 8.829 -9.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.919 10.003 -9.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.244 9.322 -8.290 1.00 0.00 H new ATOM 57 N VAL A 4 -3.890 5.020 -8.149 1.00 0.00 N ATOM 58 CA VAL A 4 -4.384 4.464 -6.898 1.00 0.00 C ATOM 59 C VAL A 4 -3.313 3.531 -6.349 1.00 0.00 C ATOM 60 O VAL A 4 -3.348 3.113 -5.192 1.00 0.00 O ATOM 61 CB VAL A 4 -5.703 3.690 -7.087 1.00 0.00 C ATOM 62 CG1 VAL A 4 -6.211 3.164 -5.753 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.749 4.572 -7.751 1.00 0.00 C ATOM 0 H VAL A 4 -4.406 4.730 -8.980 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.592 5.280 -6.206 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.511 2.838 -7.739 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.143 2.620 -5.907 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.468 2.495 -5.319 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.386 4.000 -5.075 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.674 4.009 -7.876 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.938 5.445 -7.127 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.386 4.895 -8.727 1.00 0.00 H new ATOM 73 N PHE A 5 -2.346 3.239 -7.220 1.00 0.00 N ATOM 74 CA PHE A 5 -1.211 2.391 -6.912 1.00 0.00 C ATOM 75 C PHE A 5 -0.593 2.752 -5.571 1.00 0.00 C ATOM 76 O PHE A 5 -0.003 1.912 -4.892 1.00 0.00 O ATOM 77 CB PHE A 5 -0.183 2.541 -8.035 1.00 0.00 C ATOM 78 CG PHE A 5 0.956 1.565 -7.955 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.722 0.200 -8.008 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.261 2.013 -7.830 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.769 -0.700 -7.937 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.311 1.118 -7.758 1.00 0.00 C ATOM 83 CZ PHE A 5 3.065 -0.240 -7.812 1.00 0.00 C ATOM 0 H PHE A 5 -2.337 3.596 -8.175 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.544 1.356 -6.840 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.687 2.418 -8.994 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.218 3.554 -8.014 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.290 -0.165 -8.106 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.460 3.074 -7.788 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.574 -1.761 -7.979 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.324 1.480 -7.660 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.885 -0.941 -7.757 1.00 0.00 H new ATOM 93 N LYS A 6 -0.749 4.005 -5.200 1.00 0.00 N ATOM 94 CA LYS A 6 -0.227 4.505 -3.936 1.00 0.00 C ATOM 95 C LYS A 6 -0.958 3.851 -2.773 1.00 0.00 C ATOM 96 O LYS A 6 -0.350 3.496 -1.763 1.00 0.00 O ATOM 97 CB LYS A 6 -0.370 6.027 -3.862 1.00 0.00 C ATOM 98 CG LYS A 6 0.711 6.701 -3.033 1.00 0.00 C ATOM 99 CD LYS A 6 1.824 7.250 -3.910 1.00 0.00 C ATOM 100 CE LYS A 6 2.348 8.576 -3.383 1.00 0.00 C ATOM 101 NZ LYS A 6 1.291 9.625 -3.368 1.00 0.00 N ATOM 0 H LYS A 6 -1.237 4.705 -5.758 1.00 0.00 H new ATOM 0 HA LYS A 6 0.832 4.254 -3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.348 6.435 -4.873 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.345 6.272 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.272 7.511 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.125 5.986 -2.323 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.640 6.529 -3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.455 7.382 -4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.736 8.438 -2.374 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.181 8.909 -4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.729 10.561 -3.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.620 9.453 -4.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.785 9.595 -2.460 1.00 0.00 H new ATOM 115 N ARG A 7 -2.268 3.681 -2.928 1.00 0.00 N ATOM 116 CA ARG A 7 -3.076 3.051 -1.895 1.00 0.00 C ATOM 117 C ARG A 7 -2.600 1.623 -1.658 1.00 0.00 C ATOM 118 O ARG A 7 -2.560 1.150 -0.522 1.00 0.00 O ATOM 119 CB ARG A 7 -4.553 3.052 -2.291 1.00 0.00 C ATOM 120 CG ARG A 7 -5.403 4.011 -1.473 1.00 0.00 C ATOM 121 CD ARG A 7 -5.018 5.458 -1.733 1.00 0.00 C ATOM 122 NE ARG A 7 -6.097 6.382 -1.387 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.474 6.648 -0.138 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.864 6.063 0.886 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.465 7.500 0.088 1.00 0.00 N ATOM 0 H ARG A 7 -2.788 3.970 -3.756 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.965 3.622 -0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.637 3.314 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.951 2.043 -2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.455 3.864 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.287 3.788 -0.412 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.128 5.706 -1.154 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.759 5.581 -2.785 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.590 6.850 -2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.102 5.406 0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.157 6.271 1.841 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.938 7.951 -0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.754 7.704 1.045 1.00 0.00 H new ATOM 139 N LEU A 8 -2.229 0.943 -2.741 1.00 0.00 N ATOM 140 CA LEU A 8 -1.745 -0.426 -2.648 1.00 0.00 C ATOM 141 C LEU A 8 -0.473 -0.477 -1.813 1.00 0.00 C ATOM 142 O LEU A 8 -0.288 -1.382 -0.999 1.00 0.00 O ATOM 143 CB LEU A 8 -1.482 -0.998 -4.044 1.00 0.00 C ATOM 144 CG LEU A 8 -2.681 -1.683 -4.701 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.363 -2.049 -6.143 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.086 -2.918 -3.912 1.00 0.00 C ATOM 0 H LEU A 8 -2.255 1.319 -3.689 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.511 -1.032 -2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.144 -0.190 -4.693 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.665 -1.716 -3.977 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.519 -0.986 -4.702 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.228 -2.535 -6.594 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.122 -1.145 -6.703 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.511 -2.729 -6.166 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.941 -3.393 -4.393 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.252 -3.619 -3.880 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.356 -2.629 -2.896 1.00 0.00 H new ATOM 158 N GLU A 9 0.395 0.510 -2.010 1.00 0.00 N ATOM 159 CA GLU A 9 1.640 0.582 -1.260 1.00 0.00 C ATOM 160 C GLU A 9 1.349 0.834 0.213 1.00 0.00 C ATOM 161 O GLU A 9 2.095 0.397 1.089 1.00 0.00 O ATOM 162 CB GLU A 9 2.540 1.688 -1.818 1.00 0.00 C ATOM 163 CG GLU A 9 3.382 1.247 -3.004 1.00 0.00 C ATOM 164 CD GLU A 9 4.476 0.272 -2.612 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.563 0.733 -2.205 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.245 -0.951 -2.712 1.00 0.00 O ATOM 0 H GLU A 9 0.259 1.267 -2.680 1.00 0.00 H new ATOM 0 HA GLU A 9 2.161 -0.370 -1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.920 2.533 -2.118 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.200 2.042 -1.026 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.737 0.783 -3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.832 2.123 -3.472 1.00 0.00 H new ATOM 173 N LYS A 10 0.247 1.531 0.478 1.00 0.00 N ATOM 174 CA LYS A 10 -0.153 1.826 1.845 1.00 0.00 C ATOM 175 C LYS A 10 -0.616 0.553 2.539 1.00 0.00 C ATOM 176 O LYS A 10 -0.307 0.323 3.708 1.00 0.00 O ATOM 177 CB LYS A 10 -1.266 2.877 1.863 1.00 0.00 C ATOM 178 CG LYS A 10 -0.919 4.115 2.675 1.00 0.00 C ATOM 179 CD LYS A 10 -1.902 4.333 3.814 1.00 0.00 C ATOM 180 CE LYS A 10 -1.200 4.819 5.072 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.644 3.691 5.869 1.00 0.00 N ATOM 0 H LYS A 10 -0.381 1.900 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 10 0.707 2.227 2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.490 3.175 0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.172 2.428 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.089 4.015 3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.917 4.989 2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.655 5.061 3.512 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.427 3.402 4.026 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.395 5.501 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.903 5.384 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.174 4.065 6.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.415 3.053 6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.046 3.166 5.294 1.00 0.00 H new ATOM 195 N LEU A 11 -1.350 -0.281 1.807 1.00 0.00 N ATOM 196 CA LEU A 11 -1.839 -1.538 2.356 1.00 0.00 C ATOM 197 C LEU A 11 -0.689 -2.513 2.567 1.00 0.00 C ATOM 198 O LEU A 11 -0.788 -3.446 3.364 1.00 0.00 O ATOM 199 CB LEU A 11 -2.899 -2.153 1.439 1.00 0.00 C ATOM 200 CG LEU A 11 -4.168 -2.631 2.146 1.00 0.00 C ATOM 201 CD1 LEU A 11 -5.194 -1.511 2.217 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.750 -3.844 1.436 1.00 0.00 C ATOM 0 H LEU A 11 -1.617 -0.109 0.838 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.299 -1.331 3.322 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.177 -1.416 0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.455 -2.997 0.911 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.906 -2.921 3.163 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.090 -1.870 2.723 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.777 -0.670 2.771 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.452 -1.189 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.652 -4.170 1.953 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.996 -3.580 0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.019 -4.652 1.438 1.00 0.00 H new ATOM 214 N PHE A 12 0.407 -2.276 1.862 1.00 0.00 N ATOM 215 CA PHE A 12 1.588 -3.116 1.983 1.00 0.00 C ATOM 216 C PHE A 12 2.343 -2.764 3.256 1.00 0.00 C ATOM 217 O PHE A 12 2.942 -3.629 3.896 1.00 0.00 O ATOM 218 CB PHE A 12 2.498 -2.947 0.765 1.00 0.00 C ATOM 219 CG PHE A 12 3.173 -4.220 0.340 1.00 0.00 C ATOM 220 CD1 PHE A 12 2.554 -5.085 -0.548 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.427 -4.552 0.830 1.00 0.00 C ATOM 222 CE1 PHE A 12 3.173 -6.257 -0.941 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.050 -5.723 0.441 1.00 0.00 C ATOM 224 CZ PHE A 12 4.422 -6.576 -0.446 1.00 0.00 C ATOM 0 H PHE A 12 0.503 -1.507 1.199 1.00 0.00 H new ATOM 0 HA PHE A 12 1.272 -4.158 2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.909 -2.562 -0.068 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.259 -2.200 0.991 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.577 -4.841 -0.938 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.922 -3.888 1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.680 -6.922 -1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.027 -5.971 0.830 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.907 -7.491 -0.752 1.00 0.00 H new ATOM 234 N SER A 13 2.295 -1.488 3.628 1.00 0.00 N ATOM 235 CA SER A 13 2.958 -1.026 4.837 1.00 0.00 C ATOM 236 C SER A 13 2.279 -1.620 6.063 1.00 0.00 C ATOM 237 O SER A 13 2.923 -1.874 7.081 1.00 0.00 O ATOM 238 CB SER A 13 2.934 0.502 4.910 1.00 0.00 C ATOM 239 OG SER A 13 4.153 1.007 5.427 1.00 0.00 O ATOM 0 H SER A 13 1.805 -0.759 3.109 1.00 0.00 H new ATOM 0 HA SER A 13 3.997 -1.355 4.812 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.758 0.914 3.916 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.106 0.826 5.540 1.00 0.00 H new ATOM 0 HG SER A 13 4.113 1.986 5.462 1.00 0.00 H new ATOM 245 N LYS A 14 0.972 -1.851 5.955 1.00 0.00 N ATOM 246 CA LYS A 14 0.212 -2.429 7.054 1.00 0.00 C ATOM 247 C LYS A 14 0.671 -3.857 7.318 1.00 0.00 C ATOM 248 O LYS A 14 0.683 -4.315 8.460 1.00 0.00 O ATOM 249 CB LYS A 14 -1.285 -2.407 6.741 1.00 0.00 C ATOM 250 CG LYS A 14 -1.918 -1.034 6.896 1.00 0.00 C ATOM 251 CD LYS A 14 -3.352 -1.136 7.390 1.00 0.00 C ATOM 252 CE LYS A 14 -3.414 -1.680 8.809 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.519 -2.664 8.979 1.00 0.00 N ATOM 0 H LYS A 14 0.422 -1.647 5.121 1.00 0.00 H new ATOM 0 HA LYS A 14 0.389 -1.831 7.948 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.440 -2.756 5.720 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.796 -3.110 7.399 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.332 -0.439 7.596 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.898 -0.512 5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.821 -0.153 7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.922 -1.785 6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.464 -2.154 9.058 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.552 -0.855 9.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.527 -3.011 9.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.428 -2.205 8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.375 -3.464 8.330 1.00 0.00 H new ATOM 267 N ILE A 15 1.061 -4.553 6.254 1.00 0.00 N ATOM 268 CA ILE A 15 1.534 -5.923 6.378 1.00 0.00 C ATOM 269 C ILE A 15 2.830 -5.968 7.177 1.00 0.00 C ATOM 270 O ILE A 15 3.074 -6.909 7.931 1.00 0.00 O ATOM 271 CB ILE A 15 1.765 -6.565 4.998 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.521 -6.393 4.120 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.127 -8.037 5.146 1.00 0.00 C ATOM 274 CD1 ILE A 15 -0.605 -7.349 4.455 1.00 0.00 C ATOM 0 H ILE A 15 1.058 -4.190 5.301 1.00 0.00 H new ATOM 0 HA ILE A 15 0.762 -6.489 6.900 1.00 0.00 H new ATOM 0 HB ILE A 15 2.601 -6.061 4.513 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.157 -5.370 4.219 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.803 -6.531 3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.286 -8.473 4.160 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.039 -8.130 5.736 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.315 -8.563 5.648 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.449 -7.164 3.790 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.261 -8.375 4.328 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.917 -7.196 5.488 1.00 0.00 H new ATOM 286 N TRP A 16 3.652 -4.935 7.016 1.00 0.00 N ATOM 287 CA TRP A 16 4.916 -4.853 7.736 1.00 0.00 C ATOM 288 C TRP A 16 4.677 -4.539 9.208 1.00 0.00 C ATOM 289 O TRP A 16 5.557 -4.729 10.047 1.00 0.00 O ATOM 290 CB TRP A 16 5.822 -3.790 7.110 1.00 0.00 C ATOM 291 CG TRP A 16 6.378 -4.192 5.778 1.00 0.00 C ATOM 292 CD1 TRP A 16 6.057 -3.661 4.563 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.350 -5.213 5.527 1.00 0.00 C ATOM 294 NE1 TRP A 16 6.772 -4.287 3.571 1.00 0.00 N ATOM 295 CE2 TRP A 16 7.573 -5.244 4.137 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.055 -6.103 6.343 1.00 0.00 C ATOM 297 CZ2 TRP A 16 8.470 -6.131 3.547 1.00 0.00 C ATOM 298 CZ3 TRP A 16 8.946 -6.982 5.755 1.00 0.00 C ATOM 299 CH2 TRP A 16 9.146 -6.990 4.369 1.00 0.00 C ATOM 0 H TRP A 16 3.466 -4.147 6.396 1.00 0.00 H new ATOM 0 HA TRP A 16 5.412 -5.821 7.664 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.258 -2.864 6.996 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.647 -3.579 7.791 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.345 -2.865 4.404 1.00 0.00 H new ATOM 0 HE1 TRP A 16 6.716 -4.074 2.575 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.906 -6.104 7.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.626 -6.140 2.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.497 -7.674 6.375 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.849 -7.689 3.940 1.00 0.00 H new ATOM 310 N ASN A 17 3.474 -4.068 9.512 1.00 0.00 N ATOM 311 CA ASN A 17 3.105 -3.737 10.881 1.00 0.00 C ATOM 312 C ASN A 17 2.660 -4.990 11.627 1.00 0.00 C ATOM 313 O ASN A 17 2.830 -5.096 12.842 1.00 0.00 O ATOM 314 CB ASN A 17 1.986 -2.695 10.894 1.00 0.00 C ATOM 315 CG ASN A 17 1.619 -2.258 12.299 1.00 0.00 C ATOM 316 OD1 ASN A 17 0.458 -2.338 12.702 1.00 0.00 O ATOM 317 ND2 ASN A 17 2.608 -1.793 13.053 1.00 0.00 N ATOM 0 H ASN A 17 2.736 -3.907 8.826 1.00 0.00 H new ATOM 0 HA ASN A 17 3.978 -3.320 11.383 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.297 -1.825 10.315 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.104 -3.106 10.402 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.420 -1.485 14.007 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.555 -1.744 12.678 1.00 0.00 H new ATOM 324 N ASP A 18 2.092 -5.940 10.889 1.00 0.00 N ATOM 325 CA ASP A 18 1.627 -7.189 11.477 1.00 0.00 C ATOM 326 C ASP A 18 2.781 -8.173 11.643 1.00 0.00 C ATOM 327 O ASP A 18 2.765 -9.018 12.537 1.00 0.00 O ATOM 328 CB ASP A 18 0.531 -7.810 10.608 1.00 0.00 C ATOM 329 CG ASP A 18 -0.857 -7.365 11.023 1.00 0.00 C ATOM 330 OD1 ASP A 18 -1.096 -7.225 12.241 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.706 -7.158 10.130 1.00 0.00 O ATOM 0 H ASP A 18 1.943 -5.867 9.883 1.00 0.00 H new ATOM 0 HA ASP A 18 1.216 -6.968 12.462 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.700 -7.539 9.566 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.595 -8.896 10.669 1.00 0.00 H new ATOM 336 N LYS A 19 3.783 -8.057 10.775 1.00 0.00 N ATOM 337 CA LYS A 19 4.944 -8.937 10.829 1.00 0.00 C ATOM 338 C LYS A 19 5.874 -8.541 11.972 1.00 0.00 C ATOM 339 O LYS A 19 6.021 -9.273 12.950 1.00 0.00 O ATOM 340 CB LYS A 19 5.700 -8.899 9.498 1.00 0.00 C ATOM 341 CG LYS A 19 5.794 -10.253 8.813 1.00 0.00 C ATOM 342 CD LYS A 19 4.620 -10.487 7.873 1.00 0.00 C ATOM 343 CE LYS A 19 5.088 -10.807 6.462 1.00 0.00 C ATOM 344 NZ LYS A 19 5.065 -12.270 6.188 1.00 0.00 N ATOM 0 H LYS A 19 3.813 -7.363 10.028 1.00 0.00 H new ATOM 0 HA LYS A 19 4.593 -9.953 11.009 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.205 -8.196 8.828 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.706 -8.518 9.672 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.727 -10.314 8.253 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.821 -11.041 9.565 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.010 -11.308 8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.986 -9.601 7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.451 -10.293 5.743 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.100 -10.427 6.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.391 -12.446 5.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.693 -12.759 6.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.095 -12.629 6.298 1.00 0.00 H new HETATM 358 N NH2 A 20 6.502 -7.378 11.843 1.00 0.00 N TER 361 NH2 A 20