USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 161 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.13 (180deg=-0.684) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.00564 X(o=0.0056,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -154:sc= -0.0515 (180deg=-0.392) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.304 -5.069 4.516 1.00 0.00 N ATOM 38 CA LEU A 3 -10.155 -3.621 4.422 1.00 0.00 C ATOM 39 C LEU A 3 -8.758 -3.188 4.855 1.00 0.00 C ATOM 40 O LEU A 3 -8.116 -2.376 4.188 1.00 0.00 O ATOM 41 CB LEU A 3 -11.209 -2.922 5.284 1.00 0.00 C ATOM 42 CG LEU A 3 -11.771 -1.627 4.694 1.00 0.00 C ATOM 43 CD1 LEU A 3 -13.088 -1.265 5.362 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.767 -0.495 4.842 1.00 0.00 C ATOM 0 HA LEU A 3 -10.298 -3.333 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.034 -3.614 5.455 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.772 -2.700 6.258 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.957 -1.784 3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.473 -0.341 4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.809 -2.068 5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.928 -1.126 6.431 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.183 0.418 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.549 -0.337 5.898 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.847 -0.753 4.317 1.00 0.00 H new ATOM 56 N ASP A 4 -8.292 -3.736 5.973 1.00 0.00 N ATOM 57 CA ASP A 4 -6.969 -3.406 6.491 1.00 0.00 C ATOM 58 C ASP A 4 -5.888 -3.723 5.461 1.00 0.00 C ATOM 59 O ASP A 4 -4.908 -2.992 5.330 1.00 0.00 O ATOM 60 CB ASP A 4 -6.700 -4.174 7.788 1.00 0.00 C ATOM 61 CG ASP A 4 -6.615 -3.261 8.994 1.00 0.00 C ATOM 62 OD1 ASP A 4 -7.448 -2.338 9.100 1.00 0.00 O ATOM 63 OD2 ASP A 4 -5.715 -3.470 9.835 1.00 0.00 O ATOM 0 H ASP A 4 -8.810 -4.410 6.537 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.943 -2.337 6.700 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.493 -4.905 7.945 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.768 -4.730 7.691 1.00 0.00 H new ATOM 68 N VAL A 5 -6.079 -4.817 4.732 1.00 0.00 N ATOM 69 CA VAL A 5 -5.124 -5.232 3.712 1.00 0.00 C ATOM 70 C VAL A 5 -5.244 -4.362 2.466 1.00 0.00 C ATOM 71 O VAL A 5 -4.243 -3.903 1.918 1.00 0.00 O ATOM 72 CB VAL A 5 -5.326 -6.706 3.319 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.214 -7.171 2.390 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.398 -7.585 4.560 1.00 0.00 C ATOM 0 H VAL A 5 -6.887 -5.432 4.829 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.129 -5.114 4.141 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.272 -6.793 2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.375 -8.216 2.124 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.216 -6.562 1.486 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.253 -7.069 2.894 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.541 -8.624 4.262 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.470 -7.494 5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.234 -7.268 5.183 1.00 0.00 H new ATOM 84 N ALA A 6 -6.478 -4.136 2.026 1.00 0.00 N ATOM 85 CA ALA A 6 -6.728 -3.317 0.848 1.00 0.00 C ATOM 86 C ALA A 6 -6.208 -1.899 1.055 1.00 0.00 C ATOM 87 O ALA A 6 -5.763 -1.245 0.112 1.00 0.00 O ATOM 88 CB ALA A 6 -8.213 -3.296 0.523 1.00 0.00 C ATOM 0 H ALA A 6 -7.319 -4.509 2.468 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.193 -3.757 0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.384 -2.680 -0.360 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.557 -4.312 0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.764 -2.881 1.367 1.00 0.00 H new ATOM 94 N SER A 7 -6.262 -1.433 2.299 1.00 0.00 N ATOM 95 CA SER A 7 -5.791 -0.095 2.633 1.00 0.00 C ATOM 96 C SER A 7 -4.283 -0.096 2.848 1.00 0.00 C ATOM 97 O SER A 7 -3.586 0.828 2.429 1.00 0.00 O ATOM 98 CB SER A 7 -6.500 0.421 3.886 1.00 0.00 C ATOM 99 OG SER A 7 -6.773 1.808 3.784 1.00 0.00 O ATOM 0 H SER A 7 -6.627 -1.962 3.091 1.00 0.00 H new ATOM 0 HA SER A 7 -6.023 0.568 1.799 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.431 -0.126 4.032 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.879 0.233 4.762 1.00 0.00 H new ATOM 0 HG SER A 7 -7.228 2.113 4.597 1.00 0.00 H new ATOM 105 N GLU A 8 -3.783 -1.141 3.499 1.00 0.00 N ATOM 106 CA GLU A 8 -2.355 -1.263 3.761 1.00 0.00 C ATOM 107 C GLU A 8 -1.585 -1.408 2.455 1.00 0.00 C ATOM 108 O GLU A 8 -0.461 -0.921 2.324 1.00 0.00 O ATOM 109 CB GLU A 8 -2.080 -2.463 4.669 1.00 0.00 C ATOM 110 CG GLU A 8 -0.605 -2.670 4.973 1.00 0.00 C ATOM 111 CD GLU A 8 -0.238 -2.262 6.386 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.493 -1.095 6.752 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.304 -3.109 7.127 1.00 0.00 O ATOM 0 H GLU A 8 -4.345 -1.914 3.854 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.020 -0.357 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.621 -2.330 5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.475 -3.363 4.198 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.351 -3.720 4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.008 -2.094 4.266 1.00 0.00 H new ATOM 120 N PHE A 9 -2.200 -2.079 1.486 1.00 0.00 N ATOM 121 CA PHE A 9 -1.578 -2.287 0.185 1.00 0.00 C ATOM 122 C PHE A 9 -1.417 -0.962 -0.553 1.00 0.00 C ATOM 123 O PHE A 9 -0.497 -0.794 -1.355 1.00 0.00 O ATOM 124 CB PHE A 9 -2.415 -3.254 -0.655 1.00 0.00 C ATOM 125 CG PHE A 9 -2.022 -4.693 -0.478 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.803 -5.215 0.787 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.874 -5.525 -1.577 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.442 -6.539 0.952 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.513 -6.849 -1.417 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.297 -7.357 -0.151 1.00 0.00 C ATOM 0 H PHE A 9 -3.130 -2.488 1.578 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.590 -2.719 0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.466 -3.137 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.319 -2.986 -1.707 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.916 -4.580 1.653 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.043 -5.134 -2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.273 -6.934 1.943 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.400 -7.486 -2.281 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.015 -8.392 -0.024 1.00 0.00 H new ATOM 140 N ARG A 10 -2.314 -0.021 -0.274 1.00 0.00 N ATOM 141 CA ARG A 10 -2.266 1.291 -0.910 1.00 0.00 C ATOM 142 C ARG A 10 -1.055 2.080 -0.423 1.00 0.00 C ATOM 143 O ARG A 10 -0.464 2.856 -1.174 1.00 0.00 O ATOM 144 CB ARG A 10 -3.553 2.069 -0.621 1.00 0.00 C ATOM 145 CG ARG A 10 -4.235 2.599 -1.872 1.00 0.00 C ATOM 146 CD ARG A 10 -5.094 1.534 -2.534 1.00 0.00 C ATOM 147 NE ARG A 10 -6.515 1.731 -2.266 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.276 2.614 -2.908 1.00 0.00 C ATOM 149 NH1 ARG A 10 -6.755 3.386 -3.855 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.562 2.728 -2.604 1.00 0.00 N ATOM 0 H ARG A 10 -3.081 -0.142 0.387 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.176 1.147 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.247 1.422 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.322 2.905 0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.854 3.458 -1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.481 2.950 -2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.923 1.548 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.791 0.550 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.951 1.158 -1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.767 3.304 -4.094 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.343 4.061 -4.344 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.969 2.139 -1.878 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.144 3.405 -3.097 1.00 0.00 H new ATOM 164 N LYS A 11 -0.690 1.872 0.838 1.00 0.00 N ATOM 165 CA LYS A 11 0.453 2.559 1.425 1.00 0.00 C ATOM 166 C LYS A 11 1.748 2.117 0.753 1.00 0.00 C ATOM 167 O LYS A 11 2.690 2.899 0.619 1.00 0.00 O ATOM 168 CB LYS A 11 0.520 2.289 2.931 1.00 0.00 C ATOM 169 CG LYS A 11 0.328 3.535 3.780 1.00 0.00 C ATOM 170 CD LYS A 11 -0.578 3.266 4.972 1.00 0.00 C ATOM 171 CE LYS A 11 -2.033 3.146 4.548 1.00 0.00 C ATOM 172 NZ LYS A 11 -2.522 4.386 3.885 1.00 0.00 N ATOM 0 H LYS A 11 -1.170 1.233 1.472 1.00 0.00 H new ATOM 0 HA LYS A 11 0.329 3.630 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.244 1.558 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.485 1.842 3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.297 3.889 4.131 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.100 4.330 3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.265 2.347 5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.475 4.072 5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.144 2.302 3.867 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.649 2.934 5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.561 4.409 3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.142 5.218 4.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.205 4.398 2.895 1.00 0.00 H new ATOM 186 N LYS A 12 1.787 0.858 0.330 1.00 0.00 N ATOM 187 CA LYS A 12 2.964 0.310 -0.333 1.00 0.00 C ATOM 188 C LYS A 12 3.152 0.943 -1.707 1.00 0.00 C ATOM 189 O LYS A 12 4.277 1.207 -2.132 1.00 0.00 O ATOM 190 CB LYS A 12 2.837 -1.209 -0.471 1.00 0.00 C ATOM 191 CG LYS A 12 3.462 -1.980 0.681 1.00 0.00 C ATOM 192 CD LYS A 12 4.207 -3.209 0.189 1.00 0.00 C ATOM 193 CE LYS A 12 4.893 -3.940 1.332 1.00 0.00 C ATOM 194 NZ LYS A 12 5.566 -5.186 0.872 1.00 0.00 N ATOM 0 H LYS A 12 1.017 0.198 0.435 1.00 0.00 H new ATOM 0 HA LYS A 12 3.837 0.539 0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.782 -1.472 -0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.307 -1.521 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.148 -1.331 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.684 -2.281 1.383 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.510 -3.883 -0.309 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.949 -2.913 -0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.627 -3.281 1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.158 -4.186 2.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.021 -5.654 1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.862 -5.826 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.286 -4.949 0.160 1.00 0.00 H new ATOM 208 N TRP A 13 2.042 1.184 -2.396 1.00 0.00 N ATOM 209 CA TRP A 13 2.079 1.789 -3.722 1.00 0.00 C ATOM 210 C TRP A 13 2.439 3.268 -3.634 1.00 0.00 C ATOM 211 O TRP A 13 3.177 3.789 -4.471 1.00 0.00 O ATOM 212 CB TRP A 13 0.729 1.619 -4.420 1.00 0.00 C ATOM 213 CG TRP A 13 0.497 0.232 -4.934 1.00 0.00 C ATOM 214 CD1 TRP A 13 -0.598 -0.553 -4.711 1.00 0.00 C ATOM 215 CD2 TRP A 13 1.382 -0.537 -5.758 1.00 0.00 C ATOM 216 NE1 TRP A 13 -0.449 -1.762 -5.346 1.00 0.00 N ATOM 217 CE2 TRP A 13 0.758 -1.777 -5.996 1.00 0.00 C ATOM 218 CE3 TRP A 13 2.640 -0.297 -6.318 1.00 0.00 C ATOM 219 CZ2 TRP A 13 1.350 -2.772 -6.769 1.00 0.00 C ATOM 220 CZ3 TRP A 13 3.226 -1.286 -7.085 1.00 0.00 C ATOM 221 CH2 TRP A 13 2.582 -2.509 -7.305 1.00 0.00 C ATOM 0 H TRP A 13 1.104 0.969 -2.057 1.00 0.00 H new ATOM 0 HA TRP A 13 2.847 1.282 -4.306 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.068 1.878 -3.723 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.667 2.322 -5.251 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -1.456 -0.265 -4.121 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -1.126 -2.525 -5.336 1.00 0.00 H new ATOM 0 HE3 TRP A 13 3.145 0.644 -6.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 0.855 -3.717 -6.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 4.198 -1.112 -7.522 1.00 0.00 H new ATOM 0 HH2 TRP A 13 3.067 -3.261 -7.910 1.00 0.00 H new ATOM 232 N ASN A 14 1.911 3.940 -2.615 1.00 0.00 N ATOM 233 CA ASN A 14 2.176 5.360 -2.417 1.00 0.00 C ATOM 234 C ASN A 14 3.664 5.610 -2.194 1.00 0.00 C ATOM 235 O ASN A 14 4.226 6.575 -2.713 1.00 0.00 O ATOM 236 CB ASN A 14 1.371 5.889 -1.228 1.00 0.00 C ATOM 237 CG ASN A 14 0.189 6.733 -1.661 1.00 0.00 C ATOM 238 OD1 ASN A 14 0.305 7.948 -1.826 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.961 6.093 -1.845 1.00 0.00 N ATOM 0 H ASN A 14 1.298 3.524 -1.914 1.00 0.00 H new ATOM 0 HA ASN A 14 1.870 5.891 -3.318 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.015 5.049 -0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.023 6.483 -0.587 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.792 6.610 -2.134 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.013 5.085 -1.697 1.00 0.00 H new ATOM 246 N LYS A 15 4.297 4.734 -1.421 1.00 0.00 N ATOM 247 CA LYS A 15 5.721 4.861 -1.131 1.00 0.00 C ATOM 248 C LYS A 15 6.557 4.567 -2.370 1.00 0.00 C ATOM 249 O LYS A 15 7.628 5.143 -2.559 1.00 0.00 O ATOM 250 CB LYS A 15 6.119 3.917 0.006 1.00 0.00 C ATOM 251 CG LYS A 15 7.553 4.101 0.476 1.00 0.00 C ATOM 252 CD LYS A 15 8.463 3.003 -0.054 1.00 0.00 C ATOM 253 CE LYS A 15 8.917 2.069 1.056 1.00 0.00 C ATOM 254 NZ LYS A 15 9.751 2.774 2.067 1.00 0.00 N ATOM 0 H LYS A 15 3.847 3.929 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 15 5.913 5.889 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.446 4.073 0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.983 2.887 -0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.923 5.072 0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.582 4.103 1.566 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.937 2.432 -0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.334 3.451 -0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.045 1.634 1.544 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.486 1.244 0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.385 2.092 2.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.318 3.509 1.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.135 3.214 2.780 1.00 0.00 H new ATOM 268 N TRP A 16 6.061 3.672 -3.216 1.00 0.00 N ATOM 269 CA TRP A 16 6.766 3.311 -4.439 1.00 0.00 C ATOM 270 C TRP A 16 6.736 4.468 -5.430 1.00 0.00 C ATOM 271 O TRP A 16 7.674 4.661 -6.204 1.00 0.00 O ATOM 272 CB TRP A 16 6.143 2.063 -5.068 1.00 0.00 C ATOM 273 CG TRP A 16 6.544 0.792 -4.383 1.00 0.00 C ATOM 274 CD1 TRP A 16 6.794 0.621 -3.052 1.00 0.00 C ATOM 275 CD2 TRP A 16 6.743 -0.487 -4.997 1.00 0.00 C ATOM 276 NE1 TRP A 16 7.135 -0.685 -2.800 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.112 -1.385 -3.979 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.645 -0.960 -6.309 1.00 0.00 C ATOM 279 CZ2 TRP A 16 7.381 -2.728 -4.231 1.00 0.00 C ATOM 280 CZ3 TRP A 16 6.913 -2.292 -6.559 1.00 0.00 C ATOM 281 CH2 TRP A 16 7.276 -3.163 -5.524 1.00 0.00 C ATOM 0 H TRP A 16 5.176 3.184 -3.078 1.00 0.00 H new ATOM 0 HA TRP A 16 7.804 3.093 -4.186 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.057 2.155 -5.042 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.433 2.010 -6.117 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.733 1.399 -2.306 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.367 -1.071 -1.885 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.365 -0.296 -7.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.662 -3.401 -3.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.841 -2.668 -7.569 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.477 -4.199 -5.751 1.00 0.00 H new ATOM 292 N ALA A 17 5.656 5.240 -5.394 1.00 0.00 N ATOM 293 CA ALA A 17 5.506 6.384 -6.282 1.00 0.00 C ATOM 294 C ALA A 17 6.329 7.564 -5.779 1.00 0.00 C ATOM 295 O ALA A 17 6.887 8.326 -6.568 1.00 0.00 O ATOM 296 CB ALA A 17 4.041 6.771 -6.409 1.00 0.00 C ATOM 0 H ALA A 17 4.872 5.093 -4.759 1.00 0.00 H new ATOM 0 HA ALA A 17 5.875 6.104 -7.269 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.948 7.628 -7.076 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.477 5.931 -6.815 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.647 7.032 -5.427 1.00 0.00 H new ATOM 302 N LEU A 18 6.405 7.703 -4.459 1.00 0.00 N ATOM 303 CA LEU A 18 7.169 8.786 -3.852 1.00 0.00 C ATOM 304 C LEU A 18 8.657 8.446 -3.828 1.00 0.00 C ATOM 305 O LEU A 18 9.505 9.336 -3.767 1.00 0.00 O ATOM 306 CB LEU A 18 6.656 9.078 -2.434 1.00 0.00 C ATOM 307 CG LEU A 18 7.167 8.149 -1.329 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.573 8.542 -0.901 1.00 0.00 C ATOM 309 CD2 LEU A 18 6.223 8.181 -0.135 1.00 0.00 C ATOM 0 H LEU A 18 5.948 7.081 -3.792 1.00 0.00 H new ATOM 0 HA LEU A 18 7.034 9.683 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.927 10.101 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.567 9.030 -2.446 1.00 0.00 H new ATOM 0 HG LEU A 18 7.201 7.133 -1.723 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.916 7.869 -0.115 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.246 8.474 -1.756 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.566 9.565 -0.525 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.598 7.516 0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.163 9.197 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.231 7.852 -0.446 1.00 0.00 H new ATOM 321 N SER A 19 8.969 7.153 -3.881 1.00 0.00 N ATOM 322 CA SER A 19 10.354 6.699 -3.869 1.00 0.00 C ATOM 323 C SER A 19 10.880 6.523 -5.291 1.00 0.00 C ATOM 324 O SER A 19 12.080 6.638 -5.538 1.00 0.00 O ATOM 325 CB SER A 19 10.475 5.383 -3.101 1.00 0.00 C ATOM 326 OG SER A 19 11.808 5.164 -2.672 1.00 0.00 O ATOM 0 H SER A 19 8.280 6.403 -3.933 1.00 0.00 H new ATOM 0 HA SER A 19 10.955 7.458 -3.369 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.810 5.400 -2.238 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.153 4.557 -3.735 1.00 0.00 H new ATOM 0 HG SER A 19 11.859 4.317 -2.182 1.00 0.00 H new ATOM 332 N ARG A 20 9.974 6.242 -6.225 1.00 0.00 N ATOM 333 CA ARG A 20 10.350 6.050 -7.620 1.00 0.00 C ATOM 334 C ARG A 20 10.555 7.391 -8.318 1.00 0.00 C ATOM 335 O ARG A 20 11.399 7.520 -9.206 1.00 0.00 O ATOM 336 CB ARG A 20 9.280 5.239 -8.352 1.00 0.00 C ATOM 337 CG ARG A 20 9.609 4.974 -9.812 1.00 0.00 C ATOM 338 CD ARG A 20 9.181 3.579 -10.236 1.00 0.00 C ATOM 339 NE ARG A 20 7.794 3.546 -10.695 1.00 0.00 N ATOM 340 CZ ARG A 20 7.238 2.501 -11.302 1.00 0.00 C ATOM 341 NH1 ARG A 20 7.945 1.400 -11.524 1.00 0.00 N ATOM 342 NH2 ARG A 20 5.970 2.555 -11.687 1.00 0.00 N ATOM 0 H ARG A 20 8.976 6.143 -6.039 1.00 0.00 H new ATOM 0 HA ARG A 20 11.291 5.501 -7.644 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.145 4.286 -7.840 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.330 5.770 -8.293 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.111 5.714 -10.438 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.681 5.091 -9.971 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.835 3.226 -11.034 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.302 2.893 -9.398 1.00 0.00 H new ATOM 0 HE ARG A 20 7.218 4.373 -10.541 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.920 1.352 -11.229 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.513 0.602 -11.990 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.421 3.398 -11.518 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.544 1.754 -12.152 1.00 0.00 H new