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+ -172:sc=-0.000585 (180deg=-0.0941) USER MOD Single : A 2 MET CE :methyl 136:sc= -0.0814 (180deg=-0.647) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc=-0.00267 X(o=-0.0027,f=-0.11) 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 3.119 0.331 5.816 1.00 0.00 N ATOM 2 CA GLU A 1 3.099 -0.842 6.734 1.00 0.00 C ATOM 3 C GLU A 1 3.800 -0.521 8.024 1.00 0.00 C ATOM 4 O GLU A 1 3.372 -0.945 9.097 1.00 0.00 O ATOM 5 CB GLU A 1 3.802 -2.043 6.072 1.00 0.00 C ATOM 6 CG GLU A 1 3.580 -3.357 6.840 1.00 0.00 C ATOM 7 CD GLU A 1 4.248 -4.489 6.071 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.503 -4.478 5.973 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.510 -5.380 5.573 1.00 0.00 O ATOM 0 H1 GLU A 1 2.517 0.136 4.991 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.761 1.169 6.316 1.00 0.00 H new ATOM 0 H3 GLU A 1 4.094 0.507 5.499 1.00 0.00 H new ATOM 0 HA GLU A 1 2.058 -1.089 6.942 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.435 -2.157 5.052 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.871 -1.842 6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.998 -3.284 7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.514 -3.554 6.952 1.00 0.00 H new ATOM 18 N MET A 2 4.907 0.247 7.943 1.00 0.00 N ATOM 19 CA MET A 2 5.638 0.598 9.128 1.00 0.00 C ATOM 20 C MET A 2 6.382 1.864 8.832 1.00 0.00 C ATOM 21 O MET A 2 6.668 2.175 7.676 1.00 0.00 O ATOM 22 CB MET A 2 6.647 -0.486 9.564 1.00 0.00 C ATOM 23 CG MET A 2 7.710 -0.780 8.497 1.00 0.00 C ATOM 24 SD MET A 2 8.829 -2.136 8.963 1.00 0.00 S ATOM 25 CE MET A 2 7.614 -3.457 8.688 1.00 0.00 C ATOM 0 H MET A 2 5.291 0.619 7.074 1.00 0.00 H new ATOM 0 HA MET A 2 4.928 0.710 9.948 1.00 0.00 H new ATOM 0 HB2 MET A 2 7.140 -0.167 10.482 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.108 -1.405 9.795 1.00 0.00 H new ATOM 0 HG2 MET A 2 7.215 -1.031 7.559 1.00 0.00 H new ATOM 0 HG3 MET A 2 8.296 0.122 8.317 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.087 -4.282 8.155 1.00 0.00 H new ATOM 0 HE2 MET A 2 7.240 -3.813 9.648 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.784 -3.071 8.096 1.00 0.00 H new ATOM 35 N ARG A 3 6.718 2.630 9.894 1.00 0.00 N ATOM 36 CA ARG A 3 7.434 3.878 9.707 1.00 0.00 C ATOM 37 C ARG A 3 8.907 3.592 9.728 1.00 0.00 C ATOM 38 O ARG A 3 9.716 4.445 9.387 1.00 0.00 O ATOM 39 CB ARG A 3 7.148 4.943 10.788 1.00 0.00 C ATOM 40 CG ARG A 3 7.871 6.272 10.511 1.00 0.00 C ATOM 41 CD ARG A 3 7.386 7.410 11.418 1.00 0.00 C ATOM 42 NE ARG A 3 8.203 8.632 11.130 1.00 0.00 N ATOM 43 CZ ARG A 3 7.902 9.437 10.063 1.00 0.00 C ATOM 44 NH1 ARG A 3 6.837 9.147 9.258 1.00 0.00 N ATOM 45 NH2 ARG A 3 8.668 10.536 9.808 1.00 0.00 N ATOM 0 H ARG A 3 6.503 2.399 10.864 1.00 0.00 H new ATOM 0 HA ARG A 3 7.092 4.286 8.756 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.074 5.122 10.842 1.00 0.00 H new ATOM 0 HB3 ARG A 3 7.457 4.561 11.761 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.943 6.134 10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.719 6.553 9.469 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.329 7.611 11.241 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.485 7.127 12.466 1.00 0.00 H new ATOM 0 HE ARG A 3 8.991 8.867 11.734 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.261 8.327 9.450 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.618 9.750 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.461 10.756 10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.448 11.138 9.015 1.00 0.00 H new ATOM 59 N LEU A 4 9.303 2.367 10.121 1.00 0.00 N ATOM 60 CA LEU A 4 10.711 2.046 10.169 1.00 0.00 C ATOM 61 C LEU A 4 11.292 2.229 8.797 1.00 0.00 C ATOM 62 O LEU A 4 12.422 2.700 8.655 1.00 0.00 O ATOM 63 CB LEU A 4 11.017 0.615 10.639 1.00 0.00 C ATOM 64 CG LEU A 4 12.526 0.334 10.650 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.264 1.368 11.514 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.828 -1.101 11.103 1.00 0.00 C ATOM 0 H LEU A 4 8.675 1.613 10.400 1.00 0.00 H new ATOM 0 HA LEU A 4 11.156 2.718 10.903 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.611 0.466 11.640 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.518 -0.098 9.983 1.00 0.00 H new ATOM 0 HG LEU A 4 12.894 0.429 9.628 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.332 1.151 11.508 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.095 2.366 11.111 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.890 1.321 12.537 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.906 -1.265 11.099 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.442 -1.253 12.111 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.351 -1.806 10.422 1.00 0.00 H new ATOM 78 N SER A 5 10.538 1.846 7.742 1.00 0.00 N ATOM 79 CA SER A 5 11.025 2.022 6.396 1.00 0.00 C ATOM 80 C SER A 5 10.860 3.477 6.057 1.00 0.00 C ATOM 81 O SER A 5 10.099 3.839 5.164 1.00 0.00 O ATOM 82 CB SER A 5 10.250 1.196 5.350 1.00 0.00 C ATOM 83 OG SER A 5 10.462 -0.194 5.571 1.00 0.00 O ATOM 0 H SER A 5 9.612 1.424 7.814 1.00 0.00 H new ATOM 0 HA SER A 5 12.061 1.684 6.364 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.186 1.424 5.411 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.577 1.467 4.346 1.00 0.00 H new ATOM 0 HG SER A 5 9.965 -0.711 4.903 1.00 0.00 H new ATOM 89 N LYS A 6 11.585 4.344 6.798 1.00 0.00 N ATOM 90 CA LYS A 6 11.505 5.765 6.579 1.00 0.00 C ATOM 91 C LYS A 6 12.878 6.293 6.447 1.00 0.00 C ATOM 92 O LYS A 6 13.187 7.043 5.539 1.00 0.00 O ATOM 93 CB LYS A 6 10.911 6.540 7.762 1.00 0.00 C ATOM 94 CG LYS A 6 11.017 8.060 7.551 1.00 0.00 C ATOM 95 CD LYS A 6 12.114 8.739 8.382 1.00 0.00 C ATOM 96 CE LYS A 6 12.510 10.112 7.807 1.00 0.00 C ATOM 0 H LYS A 6 12.223 4.065 7.544 1.00 0.00 H new ATOM 0 HA LYS A 6 10.874 5.896 5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.865 6.262 7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.431 6.262 8.679 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.204 8.256 6.495 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.058 8.516 7.795 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.767 8.862 9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.992 8.094 8.418 1.00 0.00 H new ATOM 107 N PHE A 7 13.730 5.908 7.390 1.00 0.00 N ATOM 108 CA PHE A 7 15.071 6.390 7.436 1.00 0.00 C ATOM 109 C PHE A 7 15.762 6.146 6.124 1.00 0.00 C ATOM 110 O PHE A 7 16.504 7.005 5.651 1.00 0.00 O ATOM 111 CB PHE A 7 15.817 5.665 8.531 1.00 0.00 C ATOM 112 CG PHE A 7 15.178 5.832 9.839 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.387 4.826 10.333 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.337 6.990 10.556 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.761 4.973 11.526 1.00 0.00 C ATOM 116 CE2 PHE A 7 14.712 7.132 11.758 1.00 0.00 C ATOM 117 CZ PHE A 7 13.924 6.120 12.234 1.00 0.00 C ATOM 0 H PHE A 7 13.494 5.253 8.135 1.00 0.00 H new ATOM 0 HA PHE A 7 15.057 7.462 7.633 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.874 4.604 8.289 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.841 6.036 8.578 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.263 3.913 9.769 1.00 0.00 H new ATOM 0 HD2 PHE A 7 15.955 7.786 10.169 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.135 4.182 11.912 1.00 0.00 H new ATOM 0 HE2 PHE A 7 14.838 8.038 12.332 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.425 6.235 13.185 1.00 0.00 H new ATOM 127 N PHE A 8 15.541 4.973 5.490 1.00 0.00 N ATOM 128 CA PHE A 8 16.182 4.735 4.224 1.00 0.00 C ATOM 129 C PHE A 8 15.256 5.159 3.123 1.00 0.00 C ATOM 130 O PHE A 8 15.686 5.350 1.995 1.00 0.00 O ATOM 131 CB PHE A 8 16.625 3.285 3.982 1.00 0.00 C ATOM 132 CG PHE A 8 15.808 2.279 4.698 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.710 1.709 4.099 1.00 0.00 C ATOM 134 CD2 PHE A 8 16.147 1.911 5.976 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.964 0.779 4.774 1.00 0.00 C ATOM 136 CE2 PHE A 8 15.404 0.985 6.649 1.00 0.00 C ATOM 137 CZ PHE A 8 14.311 0.417 6.051 1.00 0.00 C ATOM 0 H PHE A 8 14.946 4.219 5.834 1.00 0.00 H new ATOM 0 HA PHE A 8 17.100 5.323 4.238 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.584 3.077 2.913 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.666 3.178 4.288 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.435 1.995 3.094 1.00 0.00 H new ATOM 0 HD2 PHE A 8 17.008 2.357 6.452 1.00 0.00 H new ATOM 0 HE1 PHE A 8 13.103 0.331 4.301 1.00 0.00 H new ATOM 0 HE2 PHE A 8 15.678 0.700 7.654 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.723 -0.315 6.584 1.00 0.00 H new ATOM 147 N ARG A 9 13.951 5.313 3.429 1.00 0.00 N ATOM 148 CA ARG A 9 13.002 5.754 2.436 1.00 0.00 C ATOM 149 C ARG A 9 13.303 7.196 2.149 1.00 0.00 C ATOM 150 O ARG A 9 13.211 7.655 1.011 1.00 0.00 O ATOM 151 CB ARG A 9 11.549 5.630 2.908 1.00 0.00 C ATOM 152 CG ARG A 9 10.554 5.796 1.770 1.00 0.00 C ATOM 153 CD ARG A 9 10.075 7.236 1.639 1.00 0.00 C ATOM 154 NE ARG A 9 9.023 7.301 0.579 1.00 0.00 N ATOM 155 CZ ARG A 9 7.710 7.062 0.882 1.00 0.00 C ATOM 156 NH1 ARG A 9 7.344 6.757 2.160 1.00 0.00 N ATOM 157 NH2 ARG A 9 6.766 7.129 -0.101 1.00 0.00 N ATOM 0 H ARG A 9 13.552 5.136 4.351 1.00 0.00 H new ATOM 0 HA ARG A 9 13.100 5.124 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.403 4.656 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.352 6.382 3.672 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.017 5.481 0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.698 5.143 1.938 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.675 7.588 2.590 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.909 7.889 1.383 1.00 0.00 H new ATOM 0 HE ARG A 9 9.287 7.526 -0.380 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.050 6.706 2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.364 6.580 2.381 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.040 7.356 -1.057 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.786 6.952 0.120 1.00 0.00 H new ATOM 171 N ASN A 10 13.694 7.935 3.212 1.00 0.00 N ATOM 172 CA ASN A 10 14.037 9.327 3.097 1.00 0.00 C ATOM 173 C ASN A 10 15.178 9.418 2.122 1.00 0.00 C ATOM 174 O ASN A 10 15.270 10.365 1.344 1.00 0.00 O ATOM 175 CB ASN A 10 14.472 9.942 4.450 1.00 0.00 C ATOM 176 CG ASN A 10 13.301 10.095 5.429 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.168 10.341 5.017 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.580 9.924 6.765 1.00 0.00 N ATOM 0 H ASN A 10 13.773 7.564 4.159 1.00 0.00 H new ATOM 0 HA ASN A 10 13.162 9.884 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.239 9.313 4.902 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.924 10.918 4.273 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.534 9.721 7.065 1.00 0.00 H new ATOM 184 N PHE A 11 16.095 8.420 2.166 1.00 0.00 N ATOM 185 CA PHE A 11 17.197 8.396 1.235 1.00 0.00 C ATOM 186 C PHE A 11 16.629 8.011 -0.105 1.00 0.00 C ATOM 187 O PHE A 11 16.675 8.792 -1.055 1.00 0.00 O ATOM 188 CB PHE A 11 18.295 7.375 1.614 1.00 0.00 C ATOM 189 CG PHE A 11 19.349 7.960 2.491 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.400 7.657 3.835 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.282 8.825 1.964 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.371 8.209 4.636 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.250 9.378 2.764 1.00 0.00 C ATOM 194 CZ PHE A 11 21.296 9.070 4.100 1.00 0.00 C ATOM 0 H PHE A 11 16.076 7.646 2.830 1.00 0.00 H new ATOM 0 HA PHE A 11 17.668 9.379 1.235 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.836 6.526 2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.757 6.991 0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.673 6.982 4.261 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.252 9.070 0.913 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.406 7.965 5.688 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.976 10.056 2.341 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.059 9.504 4.729 1.00 0.00 H new ATOM 204 N ILE A 12 16.070 6.778 -0.196 1.00 0.00 N ATOM 205 CA ILE A 12 15.474 6.309 -1.412 1.00 0.00 C ATOM 206 C ILE A 12 15.017 4.902 -1.167 1.00 0.00 C ATOM 207 O ILE A 12 15.719 4.095 -0.558 1.00 0.00 O ATOM 208 CB ILE A 12 16.403 6.312 -2.596 1.00 0.00 C ATOM 209 CG1 ILE A 12 15.678 5.800 -3.845 1.00 0.00 C ATOM 210 CG2 ILE A 12 17.654 5.469 -2.268 1.00 0.00 C ATOM 211 CD1 ILE A 12 16.474 6.062 -5.111 1.00 0.00 C ATOM 0 H ILE A 12 16.034 6.111 0.575 1.00 0.00 H new ATOM 0 HA ILE A 12 14.660 6.989 -1.664 1.00 0.00 H new ATOM 0 HB ILE A 12 16.727 7.331 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.496 4.730 -3.746 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.704 6.283 -3.923 1.00 0.00 H new ATOM 0 HG21 ILE A 12 18.328 5.470 -3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 12 18.164 5.896 -1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 12 17.354 4.445 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 12 15.923 5.683 -5.972 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.633 7.134 -5.225 1.00 0.00 H new ATOM 0 HD13 ILE A 12 17.438 5.557 -5.046 1.00 0.00 H new ATOM 223 N LEU A 13 13.802 4.582 -1.646 1.00 0.00 N ATOM 224 CA LEU A 13 13.269 3.261 -1.475 1.00 0.00 C ATOM 225 C LEU A 13 12.774 2.830 -2.822 1.00 0.00 C ATOM 226 O LEU A 13 11.929 3.488 -3.426 1.00 0.00 O ATOM 227 CB LEU A 13 12.094 3.215 -0.480 1.00 0.00 C ATOM 228 CG LEU A 13 11.549 1.797 -0.248 1.00 0.00 C ATOM 229 CD1 LEU A 13 12.630 0.877 0.344 1.00 0.00 C ATOM 230 CD2 LEU A 13 10.296 1.829 0.641 1.00 0.00 C ATOM 0 H LEU A 13 13.192 5.228 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 13 14.047 2.611 -1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.418 3.633 0.473 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.289 3.850 -0.850 1.00 0.00 H new ATOM 0 HG LEU A 13 11.261 1.386 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.216 -0.119 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.474 0.817 -0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 13 12.968 1.280 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.930 0.813 0.790 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.546 2.270 1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.523 2.426 0.158 1.00 0.00 H new ATOM 242 N GLN A 14 13.298 1.694 -3.322 1.00 0.00 N ATOM 243 CA GLN A 14 12.892 1.202 -4.610 1.00 0.00 C ATOM 244 C GLN A 14 12.867 -0.278 -4.492 1.00 0.00 C ATOM 245 O GLN A 14 13.688 -0.981 -5.078 1.00 0.00 O ATOM 246 CB GLN A 14 13.853 1.587 -5.750 1.00 0.00 C ATOM 247 CG GLN A 14 13.749 3.069 -6.114 1.00 0.00 C ATOM 248 CD GLN A 14 14.770 3.375 -7.203 1.00 0.00 C ATOM 249 OE1 GLN A 14 15.956 3.095 -7.056 1.00 0.00 O ATOM 250 NE2 GLN A 14 14.303 3.968 -8.329 1.00 0.00 N ATOM 0 H GLN A 14 13.994 1.121 -2.844 1.00 0.00 H new ATOM 0 HA GLN A 14 11.927 1.640 -4.865 1.00 0.00 H new ATOM 0 HB2 GLN A 14 14.877 1.358 -5.454 1.00 0.00 H new ATOM 0 HB3 GLN A 14 13.633 0.982 -6.629 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.743 3.303 -6.462 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.935 3.688 -5.236 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.310 4.186 -8.416 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.944 4.196 -9.089 1.00 0.00 H new ATOM 259 N ARG A 15 11.906 -0.786 -3.701 1.00 0.00 N ATOM 260 CA ARG A 15 11.802 -2.206 -3.497 1.00 0.00 C ATOM 261 C ARG A 15 11.440 -2.860 -4.803 1.00 0.00 C ATOM 262 O ARG A 15 11.946 -3.931 -5.131 1.00 0.00 O ATOM 263 CB ARG A 15 10.740 -2.601 -2.451 1.00 0.00 C ATOM 264 CG ARG A 15 11.122 -2.171 -1.031 1.00 0.00 C ATOM 265 CD ARG A 15 12.343 -2.926 -0.496 1.00 0.00 C ATOM 266 NE ARG A 15 12.568 -2.517 0.921 1.00 0.00 N ATOM 267 CZ ARG A 15 13.632 -3.011 1.623 1.00 0.00 C ATOM 268 NH1 ARG A 15 14.491 -3.893 1.035 1.00 0.00 N ATOM 269 NH2 ARG A 15 13.833 -2.620 2.915 1.00 0.00 N ATOM 0 H ARG A 15 11.209 -0.228 -3.208 1.00 0.00 H new ATOM 0 HA ARG A 15 12.769 -2.541 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 15 9.785 -2.148 -2.719 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.598 -3.681 -2.473 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.329 -1.101 -1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 15 10.276 -2.338 -0.365 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.181 -4.002 -0.559 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.222 -2.701 -1.100 1.00 0.00 H new ATOM 0 HE ARG A 15 11.924 -1.865 1.369 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.340 -4.185 0.069 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.284 -4.260 1.561 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.190 -1.961 3.354 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.626 -2.987 3.441 1.00 0.00 H new ATOM 283 N LYS A 16 10.532 -2.209 -5.573 1.00 0.00 N ATOM 284 CA LYS A 16 10.098 -2.738 -6.852 1.00 0.00 C ATOM 285 C LYS A 16 9.498 -4.103 -6.643 1.00 0.00 C ATOM 286 O LYS A 16 9.706 -5.011 -7.445 1.00 0.00 O ATOM 287 CB LYS A 16 11.229 -2.854 -7.898 1.00 0.00 C ATOM 288 CG LYS A 16 11.888 -1.506 -8.217 1.00 0.00 C ATOM 289 CD LYS A 16 10.924 -0.528 -8.898 1.00 0.00 C ATOM 290 CE LYS A 16 11.592 0.795 -9.273 1.00 0.00 C ATOM 291 NZ LYS A 16 10.613 1.695 -9.922 1.00 0.00 N ATOM 0 H LYS A 16 10.099 -1.322 -5.315 1.00 0.00 H new ATOM 0 HA LYS A 16 9.371 -2.029 -7.247 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.987 -3.545 -7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.826 -3.282 -8.816 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.261 -1.060 -7.295 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.750 -1.671 -8.863 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.517 -0.992 -9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.084 -0.330 -8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.999 1.271 -8.381 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.429 0.610 -9.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.078 2.591 -10.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.244 1.244 -10.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.828 1.884 -9.267 1.00 0.00 H new ATOM 305 N LYS A 17 8.727 -4.263 -5.542 1.00 0.00 N ATOM 306 CA LYS A 17 8.090 -5.524 -5.242 1.00 0.00 C ATOM 307 C LYS A 17 9.184 -6.590 -5.041 1.00 0.00 C ATOM 308 O LYS A 17 9.350 -7.463 -5.939 1.00 0.00 O ATOM 309 CB LYS A 17 7.114 -5.992 -6.343 1.00 0.00 C ATOM 310 CG LYS A 17 6.238 -7.157 -5.885 1.00 0.00 C ATOM 311 CD LYS A 17 5.226 -7.585 -6.952 1.00 0.00 C ATOM 312 CE LYS A 17 4.336 -8.737 -6.485 1.00 0.00 C ATOM 313 NZ LYS A 17 3.368 -9.100 -7.544 1.00 0.00 N ATOM 314 OXT LYS A 17 9.855 -6.549 -3.974 1.00 0.00 O ATOM 0 H LYS A 17 8.544 -3.525 -4.862 1.00 0.00 H new ATOM 0 HA LYS A 17 7.497 -5.385 -4.338 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.479 -5.158 -6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.681 -6.291 -7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.872 -8.006 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.706 -6.872 -4.977 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.601 -6.732 -7.219 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.759 -7.884 -7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.951 -9.601 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.803 -8.450 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.770 -9.884 -7.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.771 -8.278 -7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.883 -9.394 -8.399 1.00 0.00 H new TER 328 LYS A 17