USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -170:sc= 0 (180deg=-0.102) USER MOD Single : A 2 MET CE :methyl -106:sc= 0 (180deg=-2.36!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.5!) 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 2.240 2.744 8.361 1.00 0.00 N ATOM 2 CA GLU A 1 2.132 2.082 9.691 1.00 0.00 C ATOM 3 C GLU A 1 3.482 1.641 10.181 1.00 0.00 C ATOM 4 O GLU A 1 3.772 1.707 11.376 1.00 0.00 O ATOM 5 CB GLU A 1 1.214 0.845 9.590 1.00 0.00 C ATOM 6 CG GLU A 1 0.855 0.258 10.965 1.00 0.00 C ATOM 7 CD GLU A 1 -0.090 -0.919 10.763 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.338 -1.921 10.133 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.253 -0.829 11.238 1.00 0.00 O ATOM 0 H1 GLU A 1 1.331 3.188 8.120 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.983 3.471 8.394 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.481 2.035 7.639 1.00 0.00 H new ATOM 0 HA GLU A 1 1.714 2.804 10.393 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.298 1.119 9.066 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.707 0.080 8.990 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.757 -0.067 11.484 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.384 1.018 11.589 1.00 0.00 H new ATOM 18 N MET A 2 4.350 1.179 9.253 1.00 0.00 N ATOM 19 CA MET A 2 5.662 0.733 9.639 1.00 0.00 C ATOM 20 C MET A 2 6.596 1.885 9.405 1.00 0.00 C ATOM 21 O MET A 2 6.957 2.191 8.271 1.00 0.00 O ATOM 22 CB MET A 2 6.146 -0.476 8.809 1.00 0.00 C ATOM 23 CG MET A 2 7.379 -1.163 9.403 1.00 0.00 C ATOM 24 SD MET A 2 7.828 -2.681 8.507 1.00 0.00 S ATOM 25 CE MET A 2 9.183 -3.143 9.623 1.00 0.00 C ATOM 0 H MET A 2 4.150 1.115 8.255 1.00 0.00 H new ATOM 0 HA MET A 2 5.637 0.414 10.681 1.00 0.00 H new ATOM 0 HB2 MET A 2 5.337 -1.202 8.731 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.376 -0.144 7.796 1.00 0.00 H new ATOM 0 HG2 MET A 2 8.221 -0.471 9.384 1.00 0.00 H new ATOM 0 HG3 MET A 2 7.188 -1.405 10.449 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.138 -2.951 9.135 1.00 0.00 H new ATOM 0 HE2 MET A 2 9.118 -2.554 10.538 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.107 -4.202 9.868 1.00 0.00 H new ATOM 35 N ARG A 3 7.020 2.550 10.505 1.00 0.00 N ATOM 36 CA ARG A 3 7.916 3.687 10.380 1.00 0.00 C ATOM 37 C ARG A 3 9.294 3.185 10.071 1.00 0.00 C ATOM 38 O ARG A 3 10.140 3.937 9.605 1.00 0.00 O ATOM 39 CB ARG A 3 8.012 4.582 11.637 1.00 0.00 C ATOM 40 CG ARG A 3 8.933 5.792 11.416 1.00 0.00 C ATOM 41 CD ARG A 3 8.854 6.815 12.554 1.00 0.00 C ATOM 42 NE ARG A 3 9.825 7.913 12.264 1.00 0.00 N ATOM 43 CZ ARG A 3 9.840 9.043 13.032 1.00 0.00 C ATOM 44 NH1 ARG A 3 8.971 9.174 14.076 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.728 10.040 12.752 1.00 0.00 N ATOM 0 H ARG A 3 6.755 2.314 11.461 1.00 0.00 H new ATOM 0 HA ARG A 3 7.498 4.305 9.585 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.016 4.930 11.910 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.384 3.992 12.474 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.962 5.446 11.316 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.667 6.278 10.477 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.843 7.214 12.637 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.089 6.342 13.507 1.00 0.00 H new ATOM 0 HE ARG A 3 10.480 7.818 11.488 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.308 8.427 14.285 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.984 10.019 14.648 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.377 9.940 11.972 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.742 10.885 13.323 1.00 0.00 H new ATOM 59 N LEU A 4 9.560 1.888 10.330 1.00 0.00 N ATOM 60 CA LEU A 4 10.873 1.340 10.061 1.00 0.00 C ATOM 61 C LEU A 4 11.223 1.625 8.618 1.00 0.00 C ATOM 62 O LEU A 4 12.385 1.857 8.284 1.00 0.00 O ATOM 63 CB LEU A 4 10.954 -0.182 10.293 1.00 0.00 C ATOM 64 CG LEU A 4 12.297 -0.623 10.900 1.00 0.00 C ATOM 65 CD1 LEU A 4 12.422 -2.153 10.907 1.00 0.00 C ATOM 66 CD2 LEU A 4 13.489 0.032 10.184 1.00 0.00 C ATOM 0 H LEU A 4 8.888 1.226 10.717 1.00 0.00 H new ATOM 0 HA LEU A 4 11.571 1.811 10.754 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.144 -0.487 10.955 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.802 -0.698 9.345 1.00 0.00 H new ATOM 0 HG LEU A 4 12.316 -0.280 11.934 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.380 -2.438 11.341 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.614 -2.581 11.500 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.361 -2.528 9.885 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.419 -0.305 10.642 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.481 -0.250 9.131 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.414 1.116 10.270 1.00 0.00 H new ATOM 78 N SER A 5 10.210 1.632 7.722 1.00 0.00 N ATOM 79 CA SER A 5 10.469 1.932 6.335 1.00 0.00 C ATOM 80 C SER A 5 10.548 3.428 6.231 1.00 0.00 C ATOM 81 O SER A 5 9.705 4.068 5.608 1.00 0.00 O ATOM 82 CB SER A 5 9.361 1.440 5.383 1.00 0.00 C ATOM 83 OG SER A 5 9.339 0.018 5.352 1.00 0.00 O ATOM 0 H SER A 5 9.235 1.436 7.947 1.00 0.00 H new ATOM 0 HA SER A 5 11.386 1.423 6.037 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.393 1.819 5.712 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.533 1.831 4.380 1.00 0.00 H new ATOM 0 HG SER A 5 8.631 -0.285 4.746 1.00 0.00 H new ATOM 89 N LYS A 6 11.585 4.012 6.871 1.00 0.00 N ATOM 90 CA LYS A 6 11.762 5.443 6.862 1.00 0.00 C ATOM 91 C LYS A 6 13.174 5.733 6.519 1.00 0.00 C ATOM 92 O LYS A 6 13.473 6.521 5.633 1.00 0.00 O ATOM 93 CB LYS A 6 11.514 6.089 8.237 1.00 0.00 C ATOM 94 CG LYS A 6 12.020 7.545 8.326 1.00 0.00 C ATOM 95 CD LYS A 6 11.599 8.393 7.118 1.00 0.00 C ATOM 96 CE LYS A 6 12.403 9.696 6.980 1.00 0.00 C ATOM 0 H LYS A 6 12.297 3.500 7.392 1.00 0.00 H new ATOM 0 HA LYS A 6 11.046 5.847 6.147 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.446 6.069 8.453 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.006 5.493 9.005 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.637 8.003 9.238 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.107 7.543 8.402 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.718 7.803 6.209 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.540 8.635 7.204 1.00 0.00 H new ATOM 107 N PHE A 7 14.080 5.072 7.227 1.00 0.00 N ATOM 108 CA PHE A 7 15.479 5.283 7.048 1.00 0.00 C ATOM 109 C PHE A 7 15.856 5.150 5.594 1.00 0.00 C ATOM 110 O PHE A 7 16.652 5.942 5.091 1.00 0.00 O ATOM 111 CB PHE A 7 16.232 4.243 7.837 1.00 0.00 C ATOM 112 CG PHE A 7 15.902 4.277 9.265 1.00 0.00 C ATOM 113 CD1 PHE A 7 15.014 3.362 9.770 1.00 0.00 C ATOM 114 CD2 PHE A 7 16.451 5.223 10.091 1.00 0.00 C ATOM 115 CE1 PHE A 7 14.679 3.390 11.084 1.00 0.00 C ATOM 116 CE2 PHE A 7 16.109 5.252 11.410 1.00 0.00 C ATOM 117 CZ PHE A 7 15.223 4.331 11.898 1.00 0.00 C ATOM 0 H PHE A 7 13.848 4.378 7.938 1.00 0.00 H new ATOM 0 HA PHE A 7 15.730 6.287 7.390 1.00 0.00 H new ATOM 0 HB2 PHE A 7 16.006 3.254 7.438 1.00 0.00 H new ATOM 0 HB3 PHE A 7 17.303 4.400 7.711 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.580 2.617 9.120 1.00 0.00 H new ATOM 0 HD2 PHE A 7 17.153 5.944 9.698 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.982 2.667 11.481 1.00 0.00 H new ATOM 0 HE2 PHE A 7 16.535 5.997 12.066 1.00 0.00 H new ATOM 0 HZ PHE A 7 14.953 4.353 12.943 1.00 0.00 H new ATOM 127 N PHE A 8 15.300 4.150 4.871 1.00 0.00 N ATOM 128 CA PHE A 8 15.640 4.021 3.475 1.00 0.00 C ATOM 129 C PHE A 8 14.613 4.740 2.654 1.00 0.00 C ATOM 130 O PHE A 8 14.842 5.024 1.484 1.00 0.00 O ATOM 131 CB PHE A 8 15.769 2.578 2.969 1.00 0.00 C ATOM 132 CG PHE A 8 14.855 1.627 3.640 1.00 0.00 C ATOM 133 CD1 PHE A 8 13.595 1.395 3.147 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.267 0.971 4.773 1.00 0.00 C ATOM 135 CE1 PHE A 8 12.759 0.514 3.779 1.00 0.00 C ATOM 136 CE2 PHE A 8 14.436 0.094 5.405 1.00 0.00 C ATOM 137 CZ PHE A 8 13.180 -0.138 4.910 1.00 0.00 C ATOM 0 H PHE A 8 14.643 3.458 5.231 1.00 0.00 H new ATOM 0 HA PHE A 8 16.632 4.461 3.368 1.00 0.00 H new ATOM 0 HB2 PHE A 8 15.574 2.560 1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.796 2.243 3.112 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.262 1.909 2.258 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.256 1.151 5.167 1.00 0.00 H new ATOM 0 HE1 PHE A 8 11.769 0.333 3.387 1.00 0.00 H new ATOM 0 HE2 PHE A 8 14.768 -0.418 6.296 1.00 0.00 H new ATOM 0 HZ PHE A 8 12.522 -0.833 5.410 1.00 0.00 H new ATOM 147 N ARG A 9 13.441 5.046 3.249 1.00 0.00 N ATOM 148 CA ARG A 9 12.416 5.775 2.544 1.00 0.00 C ATOM 149 C ARG A 9 12.928 7.167 2.311 1.00 0.00 C ATOM 150 O ARG A 9 12.615 7.802 1.304 1.00 0.00 O ATOM 151 CB ARG A 9 11.101 5.874 3.317 1.00 0.00 C ATOM 152 CG ARG A 9 9.975 6.434 2.459 1.00 0.00 C ATOM 153 CD ARG A 9 8.711 5.597 2.582 1.00 0.00 C ATOM 154 NE ARG A 9 7.655 6.199 1.714 1.00 0.00 N ATOM 155 CZ ARG A 9 6.388 5.686 1.712 1.00 0.00 C ATOM 156 NH1 ARG A 9 6.078 4.624 2.510 1.00 0.00 N ATOM 157 NH2 ARG A 9 5.433 6.242 0.911 1.00 0.00 N ATOM 0 H ARG A 9 13.201 4.794 4.208 1.00 0.00 H new ATOM 0 HA ARG A 9 12.205 5.239 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.821 4.886 3.683 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.241 6.510 4.191 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.764 7.460 2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.292 6.465 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.908 4.568 2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.377 5.567 3.619 1.00 0.00 H new ATOM 0 HE ARG A 9 7.880 6.997 1.120 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.792 4.211 3.110 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.132 4.243 2.507 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.666 7.038 0.317 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.486 5.862 0.907 1.00 0.00 H new ATOM 171 N ASN A 10 13.734 7.672 3.279 1.00 0.00 N ATOM 172 CA ASN A 10 14.303 8.995 3.189 1.00 0.00 C ATOM 173 C ASN A 10 15.128 9.024 1.931 1.00 0.00 C ATOM 174 O ASN A 10 15.177 10.031 1.228 1.00 0.00 O ATOM 175 CB ASN A 10 15.251 9.327 4.368 1.00 0.00 C ATOM 176 CG ASN A 10 14.536 9.478 5.713 1.00 0.00 C ATOM 177 OD1 ASN A 10 15.182 9.476 6.760 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.175 9.612 5.696 1.00 0.00 N ATOM 0 H ASN A 10 13.991 7.163 4.124 1.00 0.00 H new ATOM 0 HA ASN A 10 13.490 9.720 3.202 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.000 8.540 4.452 1.00 0.00 H new ATOM 0 HB3 ASN A 10 15.783 10.251 4.144 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.673 9.609 4.808 1.00 0.00 H new ATOM 184 N PHE A 11 15.818 7.896 1.641 1.00 0.00 N ATOM 185 CA PHE A 11 16.617 7.804 0.448 1.00 0.00 C ATOM 186 C PHE A 11 15.672 7.643 -0.709 1.00 0.00 C ATOM 187 O PHE A 11 15.516 8.549 -1.526 1.00 0.00 O ATOM 188 CB PHE A 11 17.587 6.601 0.463 1.00 0.00 C ATOM 189 CG PHE A 11 18.836 6.873 1.229 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.066 6.270 2.448 1.00 0.00 C ATOM 191 CD2 PHE A 11 19.774 7.749 0.730 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.217 6.537 3.151 1.00 0.00 C ATOM 193 CE2 PHE A 11 20.923 8.015 1.431 1.00 0.00 C ATOM 194 CZ PHE A 11 21.145 7.411 2.643 1.00 0.00 C ATOM 0 H PHE A 11 15.823 7.059 2.224 1.00 0.00 H new ATOM 0 HA PHE A 11 17.227 8.704 0.373 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.081 5.738 0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 11 17.846 6.337 -0.562 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.337 5.584 2.853 1.00 0.00 H new ATOM 0 HD2 PHE A 11 19.604 8.231 -0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.391 6.059 4.104 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.654 8.701 1.028 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.048 7.623 3.196 1.00 0.00 H new ATOM 204 N ILE A 12 15.018 6.464 -0.799 1.00 0.00 N ATOM 205 CA ILE A 12 14.081 6.220 -1.851 1.00 0.00 C ATOM 206 C ILE A 12 13.453 4.885 -1.587 1.00 0.00 C ATOM 207 O ILE A 12 14.124 3.922 -1.218 1.00 0.00 O ATOM 208 CB ILE A 12 14.698 6.200 -3.223 1.00 0.00 C ATOM 209 CG1 ILE A 12 13.635 5.893 -4.284 1.00 0.00 C ATOM 210 CG2 ILE A 12 15.855 5.178 -3.250 1.00 0.00 C ATOM 211 CD1 ILE A 12 14.142 6.155 -5.693 1.00 0.00 C ATOM 0 H ILE A 12 15.139 5.689 -0.147 1.00 0.00 H new ATOM 0 HA ILE A 12 13.360 7.038 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 12 15.108 7.182 -3.457 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.327 4.851 -4.198 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.751 6.503 -4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.303 5.162 -4.243 1.00 0.00 H new ATOM 0 HG22 ILE A 12 16.609 5.463 -2.516 1.00 0.00 H new ATOM 0 HG23 ILE A 12 15.471 4.187 -3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.356 5.924 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.425 7.203 -5.789 1.00 0.00 H new ATOM 0 HD13 ILE A 12 15.010 5.526 -5.890 1.00 0.00 H new ATOM 223 N LEU A 13 12.121 4.812 -1.762 1.00 0.00 N ATOM 224 CA LEU A 13 11.421 3.575 -1.563 1.00 0.00 C ATOM 225 C LEU A 13 10.805 3.236 -2.884 1.00 0.00 C ATOM 226 O LEU A 13 9.977 3.982 -3.404 1.00 0.00 O ATOM 227 CB LEU A 13 10.298 3.665 -0.512 1.00 0.00 C ATOM 228 CG LEU A 13 9.578 2.322 -0.295 1.00 0.00 C ATOM 229 CD1 LEU A 13 10.549 1.254 0.233 1.00 0.00 C ATOM 230 CD2 LEU A 13 8.363 2.479 0.630 1.00 0.00 C ATOM 0 H LEU A 13 11.532 5.598 -2.038 1.00 0.00 H new ATOM 0 HA LEU A 13 12.125 2.827 -1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.718 4.004 0.435 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.572 4.415 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 13 9.208 1.985 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.014 0.315 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.354 1.106 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.969 1.582 1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.878 1.512 0.761 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.690 2.856 1.599 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.657 3.181 0.187 1.00 0.00 H new ATOM 242 N GLN A 14 11.207 2.088 -3.462 1.00 0.00 N ATOM 243 CA GLN A 14 10.674 1.686 -4.733 1.00 0.00 C ATOM 244 C GLN A 14 10.283 0.247 -4.617 1.00 0.00 C ATOM 245 O GLN A 14 9.290 -0.186 -5.198 1.00 0.00 O ATOM 246 CB GLN A 14 11.690 1.832 -5.879 1.00 0.00 C ATOM 247 CG GLN A 14 11.038 1.672 -7.253 1.00 0.00 C ATOM 248 CD GLN A 14 12.086 1.942 -8.327 1.00 0.00 C ATOM 249 OE1 GLN A 14 13.239 2.234 -8.029 1.00 0.00 O ATOM 250 NE2 GLN A 14 11.673 1.843 -9.614 1.00 0.00 N ATOM 0 H GLN A 14 11.890 1.446 -3.059 1.00 0.00 H new ATOM 0 HA GLN A 14 9.828 2.331 -4.972 1.00 0.00 H new ATOM 0 HB2 GLN A 14 12.167 2.810 -5.817 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.476 1.086 -5.763 1.00 0.00 H new ATOM 0 HG2 GLN A 14 10.634 0.666 -7.364 1.00 0.00 H new ATOM 0 HG3 GLN A 14 10.203 2.365 -7.358 1.00 0.00 H new ATOM 0 HE21 GLN A 14 10.705 1.598 -9.822 1.00 0.00 H new ATOM 0 HE22 GLN A 14 12.330 2.014 -10.375 1.00 0.00 H new ATOM 259 N ARG A 15 11.090 -0.526 -3.854 1.00 0.00 N ATOM 260 CA ARG A 15 10.839 -1.934 -3.650 1.00 0.00 C ATOM 261 C ARG A 15 11.004 -2.656 -4.957 1.00 0.00 C ATOM 262 O ARG A 15 10.508 -3.770 -5.129 1.00 0.00 O ATOM 263 CB ARG A 15 9.434 -2.259 -3.089 1.00 0.00 C ATOM 264 CG ARG A 15 9.155 -1.585 -1.740 1.00 0.00 C ATOM 265 CD ARG A 15 10.038 -2.128 -0.610 1.00 0.00 C ATOM 266 NE ARG A 15 9.675 -3.557 -0.370 1.00 0.00 N ATOM 267 CZ ARG A 15 10.396 -4.314 0.510 1.00 0.00 C ATOM 268 NH1 ARG A 15 11.450 -3.767 1.182 1.00 0.00 N ATOM 269 NH2 ARG A 15 10.057 -5.620 0.717 1.00 0.00 N ATOM 0 H ARG A 15 11.920 -0.177 -3.375 1.00 0.00 H new ATOM 0 HA ARG A 15 11.560 -2.262 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.680 -1.943 -3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.335 -3.339 -2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.315 -0.511 -1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.107 -1.729 -1.477 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.091 -2.045 -0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 15 9.894 -1.543 0.298 1.00 0.00 H new ATOM 0 HE ARG A 15 8.885 -3.970 -0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.702 -2.791 1.028 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.986 -4.335 1.838 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.268 -6.028 0.216 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.593 -6.188 1.373 1.00 0.00 H new ATOM 283 N LYS A 16 11.728 -2.040 -5.914 1.00 0.00 N ATOM 284 CA LYS A 16 11.945 -2.684 -7.176 1.00 0.00 C ATOM 285 C LYS A 16 13.230 -3.446 -7.054 1.00 0.00 C ATOM 286 O LYS A 16 14.318 -2.890 -7.192 1.00 0.00 O ATOM 287 CB LYS A 16 12.070 -1.690 -8.348 1.00 0.00 C ATOM 288 CG LYS A 16 12.334 -2.372 -9.692 1.00 0.00 C ATOM 289 CD LYS A 16 11.165 -3.250 -10.152 1.00 0.00 C ATOM 290 CE LYS A 16 11.392 -3.844 -11.543 1.00 0.00 C ATOM 291 NZ LYS A 16 10.238 -4.682 -11.938 1.00 0.00 N ATOM 0 H LYS A 16 12.154 -1.118 -5.818 1.00 0.00 H new ATOM 0 HA LYS A 16 11.088 -3.321 -7.396 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.153 -1.105 -8.419 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.879 -0.991 -8.138 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.531 -1.612 -10.448 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.233 -2.983 -9.614 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.017 -4.058 -9.435 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.250 -2.658 -10.158 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.534 -3.043 -12.269 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.303 -4.443 -11.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.405 -5.079 -12.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.121 -5.456 -11.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.376 -4.100 -11.954 1.00 0.00 H new ATOM 305 N LYS A 17 13.122 -4.760 -6.778 1.00 0.00 N ATOM 306 CA LYS A 17 14.296 -5.582 -6.649 1.00 0.00 C ATOM 307 C LYS A 17 14.618 -6.155 -8.036 1.00 0.00 C ATOM 308 O LYS A 17 13.711 -6.792 -8.640 1.00 0.00 O ATOM 309 CB LYS A 17 14.096 -6.757 -5.670 1.00 0.00 C ATOM 310 CG LYS A 17 15.356 -7.610 -5.508 1.00 0.00 C ATOM 311 CD LYS A 17 15.161 -8.757 -4.512 1.00 0.00 C ATOM 312 CE LYS A 17 16.418 -9.614 -4.354 1.00 0.00 C ATOM 313 NZ LYS A 17 16.181 -10.698 -3.376 1.00 0.00 N ATOM 314 OXT LYS A 17 15.773 -5.965 -8.503 1.00 0.00 O ATOM 0 H LYS A 17 12.238 -5.251 -6.645 1.00 0.00 H new ATOM 0 HA LYS A 17 15.103 -4.964 -6.256 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.798 -6.367 -4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.279 -7.386 -6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.642 -8.019 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 17 16.179 -6.978 -5.174 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.880 -8.348 -3.542 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.335 -9.386 -4.844 1.00 0.00 H new ATOM 0 HE2 LYS A 17 16.700 -10.039 -5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.251 -8.993 -4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.043 -11.272 -3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.934 -10.286 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 15.400 -11.300 -3.707 1.00 0.00 H new TER 328 LYS A 17