USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 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+ -171:sc= 0 (180deg=-0.0744) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 1.1 K(o=1.1,f=-0.39) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 97:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.354 -4.448 4.583 1.00 0.00 N ATOM 38 CA LEU A 3 -10.006 -3.042 4.424 1.00 0.00 C ATOM 39 C LEU A 3 -8.595 -2.769 4.935 1.00 0.00 C ATOM 40 O LEU A 3 -7.880 -1.927 4.391 1.00 0.00 O ATOM 41 CB LEU A 3 -11.011 -2.157 5.165 1.00 0.00 C ATOM 42 CG LEU A 3 -11.123 -2.421 6.668 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.313 -1.116 7.427 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.272 -3.377 6.956 1.00 0.00 C ATOM 0 HA LEU A 3 -10.040 -2.804 3.361 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.733 -1.114 5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.994 -2.293 4.714 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.196 -2.883 7.006 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.391 -1.324 8.494 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.460 -0.462 7.246 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.225 -0.626 7.086 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.338 -3.554 8.030 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.206 -2.940 6.602 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.096 -4.322 6.442 1.00 0.00 H new ATOM 56 N ASP A 4 -8.201 -3.486 5.981 1.00 0.00 N ATOM 57 CA ASP A 4 -6.873 -3.322 6.562 1.00 0.00 C ATOM 58 C ASP A 4 -5.795 -3.760 5.576 1.00 0.00 C ATOM 59 O ASP A 4 -4.703 -3.195 5.543 1.00 0.00 O ATOM 60 CB ASP A 4 -6.755 -4.128 7.855 1.00 0.00 C ATOM 61 CG ASP A 4 -7.647 -3.589 8.956 1.00 0.00 C ATOM 62 OD1 ASP A 4 -8.877 -3.795 8.879 1.00 0.00 O ATOM 63 OD2 ASP A 4 -7.116 -2.961 9.896 1.00 0.00 O ATOM 0 H ASP A 4 -8.781 -4.186 6.444 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.729 -2.266 6.788 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.015 -5.168 7.657 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.719 -4.118 8.193 1.00 0.00 H new ATOM 68 N VAL A 5 -6.114 -4.771 4.774 1.00 0.00 N ATOM 69 CA VAL A 5 -5.175 -5.285 3.785 1.00 0.00 C ATOM 70 C VAL A 5 -5.191 -4.430 2.525 1.00 0.00 C ATOM 71 O VAL A 5 -4.142 -4.049 2.007 1.00 0.00 O ATOM 72 CB VAL A 5 -5.499 -6.742 3.410 1.00 0.00 C ATOM 73 CG1 VAL A 5 -4.408 -7.321 2.521 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.681 -7.584 4.662 1.00 0.00 C ATOM 0 H VAL A 5 -7.015 -5.250 4.790 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.183 -5.248 4.235 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.434 -6.756 2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.655 -8.352 2.266 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.331 -6.730 1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.456 -7.296 3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.910 -8.612 4.379 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.763 -7.565 5.250 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.501 -7.180 5.256 1.00 0.00 H new ATOM 84 N ALA A 6 -6.390 -4.124 2.039 1.00 0.00 N ATOM 85 CA ALA A 6 -6.540 -3.305 0.844 1.00 0.00 C ATOM 86 C ALA A 6 -5.975 -1.908 1.072 1.00 0.00 C ATOM 87 O ALA A 6 -5.501 -1.259 0.140 1.00 0.00 O ATOM 88 CB ALA A 6 -8.003 -3.228 0.435 1.00 0.00 C ATOM 0 H ALA A 6 -7.270 -4.431 2.454 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.977 -3.772 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.099 -2.613 -0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.376 -4.231 0.227 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.584 -2.785 1.244 1.00 0.00 H new ATOM 94 N SER A 7 -6.026 -1.454 2.321 1.00 0.00 N ATOM 95 CA SER A 7 -5.513 -0.137 2.675 1.00 0.00 C ATOM 96 C SER A 7 -4.008 -0.192 2.904 1.00 0.00 C ATOM 97 O SER A 7 -3.279 0.730 2.536 1.00 0.00 O ATOM 98 CB SER A 7 -6.216 0.390 3.927 1.00 0.00 C ATOM 99 OG SER A 7 -5.587 1.565 4.408 1.00 0.00 O ATOM 0 H SER A 7 -6.417 -1.979 3.103 1.00 0.00 H new ATOM 0 HA SER A 7 -5.714 0.542 1.847 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.261 0.600 3.700 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.206 -0.375 4.703 1.00 0.00 H new ATOM 0 HG SER A 7 -6.056 1.883 5.208 1.00 0.00 H new ATOM 105 N GLU A 8 -3.547 -1.283 3.508 1.00 0.00 N ATOM 106 CA GLU A 8 -2.126 -1.460 3.778 1.00 0.00 C ATOM 107 C GLU A 8 -1.357 -1.646 2.475 1.00 0.00 C ATOM 108 O GLU A 8 -0.248 -1.135 2.317 1.00 0.00 O ATOM 109 CB GLU A 8 -1.904 -2.664 4.695 1.00 0.00 C ATOM 110 CG GLU A 8 -0.439 -2.933 5.001 1.00 0.00 C ATOM 111 CD GLU A 8 -0.063 -2.558 6.423 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.367 -1.419 6.836 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.535 -3.403 7.121 1.00 0.00 O ATOM 0 H GLU A 8 -4.136 -2.056 3.819 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.756 -0.565 4.279 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.438 -2.501 5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.338 -3.549 4.230 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.226 -3.990 4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.183 -2.372 4.304 1.00 0.00 H new ATOM 120 N PHE A 9 -1.957 -2.378 1.544 1.00 0.00 N ATOM 121 CA PHE A 9 -1.334 -2.630 0.250 1.00 0.00 C ATOM 122 C PHE A 9 -1.252 -1.345 -0.567 1.00 0.00 C ATOM 123 O PHE A 9 -0.361 -1.185 -1.401 1.00 0.00 O ATOM 124 CB PHE A 9 -2.122 -3.691 -0.521 1.00 0.00 C ATOM 125 CG PHE A 9 -1.735 -5.100 -0.168 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.599 -5.484 1.157 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.507 -6.039 -1.162 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.242 -6.778 1.483 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.150 -7.334 -0.841 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.017 -7.705 0.484 1.00 0.00 C ATOM 0 H PHE A 9 -2.875 -2.808 1.661 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.322 -2.997 0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.186 -3.555 -0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.972 -3.538 -1.590 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.774 -4.764 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.610 -5.755 -2.199 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.139 -7.065 2.519 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.975 -8.056 -1.625 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.738 -8.717 0.737 1.00 0.00 H new ATOM 140 N ARG A 10 -2.185 -0.430 -0.320 1.00 0.00 N ATOM 141 CA ARG A 10 -2.213 0.841 -1.031 1.00 0.00 C ATOM 142 C ARG A 10 -1.094 1.754 -0.543 1.00 0.00 C ATOM 143 O ARG A 10 -0.499 2.497 -1.324 1.00 0.00 O ATOM 144 CB ARG A 10 -3.568 1.527 -0.843 1.00 0.00 C ATOM 145 CG ARG A 10 -4.069 2.236 -2.090 1.00 0.00 C ATOM 146 CD ARG A 10 -5.479 2.771 -1.897 1.00 0.00 C ATOM 147 NE ARG A 10 -6.490 1.736 -2.096 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.744 1.831 -1.659 1.00 0.00 C ATOM 149 NH1 ARG A 10 -8.144 2.912 -1.002 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.600 0.843 -1.883 1.00 0.00 N ATOM 0 H ARG A 10 -2.930 -0.546 0.367 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.062 0.642 -2.092 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.304 0.783 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.490 2.250 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.397 3.058 -2.337 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.053 1.546 -2.934 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.576 3.184 -0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.655 3.589 -2.596 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.220 0.891 -2.599 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.490 3.675 -0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.106 2.980 -0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.297 0.011 -2.390 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.561 0.915 -1.548 1.00 0.00 H new ATOM 164 N LYS A 11 -0.809 1.688 0.754 1.00 0.00 N ATOM 165 CA LYS A 11 0.242 2.504 1.346 1.00 0.00 C ATOM 166 C LYS A 11 1.617 2.028 0.886 1.00 0.00 C ATOM 167 O LYS A 11 2.556 2.815 0.785 1.00 0.00 O ATOM 168 CB LYS A 11 0.154 2.460 2.874 1.00 0.00 C ATOM 169 CG LYS A 11 -0.331 3.761 3.492 1.00 0.00 C ATOM 170 CD LYS A 11 -0.350 3.684 5.011 1.00 0.00 C ATOM 171 CE LYS A 11 -1.367 4.646 5.604 1.00 0.00 C ATOM 172 NZ LYS A 11 -1.106 6.053 5.194 1.00 0.00 N ATOM 0 H LYS A 11 -1.292 1.078 1.414 1.00 0.00 H new ATOM 0 HA LYS A 11 0.103 3.533 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.519 1.655 3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.136 2.219 3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.317 4.579 3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.332 3.988 3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.586 2.666 5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.641 3.915 5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.369 4.356 5.287 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.343 4.574 6.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.722 6.692 5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.111 6.290 5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.303 6.161 4.179 1.00 0.00 H new ATOM 186 N LYS A 12 1.725 0.732 0.608 1.00 0.00 N ATOM 187 CA LYS A 12 2.983 0.149 0.156 1.00 0.00 C ATOM 188 C LYS A 12 3.277 0.545 -1.288 1.00 0.00 C ATOM 189 O LYS A 12 4.437 0.662 -1.685 1.00 0.00 O ATOM 190 CB LYS A 12 2.936 -1.375 0.282 1.00 0.00 C ATOM 191 CG LYS A 12 2.776 -1.862 1.712 1.00 0.00 C ATOM 192 CD LYS A 12 4.083 -1.769 2.483 1.00 0.00 C ATOM 193 CE LYS A 12 3.954 -2.371 3.872 1.00 0.00 C ATOM 194 NZ LYS A 12 5.189 -3.096 4.281 1.00 0.00 N ATOM 0 H LYS A 12 0.956 0.066 0.688 1.00 0.00 H new ATOM 0 HA LYS A 12 3.783 0.534 0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.109 -1.755 -0.317 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.851 -1.794 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.012 -1.269 2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.427 -2.895 1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.869 -2.286 1.933 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.385 -0.725 2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.742 -1.580 4.592 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.107 -3.057 3.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.060 -3.492 5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.378 -3.867 3.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.993 -2.437 4.286 1.00 0.00 H new ATOM 208 N TRP A 13 2.220 0.749 -2.068 1.00 0.00 N ATOM 209 CA TRP A 13 2.365 1.130 -3.467 1.00 0.00 C ATOM 210 C TRP A 13 2.610 2.631 -3.599 1.00 0.00 C ATOM 211 O TRP A 13 3.372 3.072 -4.460 1.00 0.00 O ATOM 212 CB TRP A 13 1.117 0.731 -4.257 1.00 0.00 C ATOM 213 CG TRP A 13 1.371 -0.350 -5.262 1.00 0.00 C ATOM 214 CD1 TRP A 13 2.254 -1.386 -5.146 1.00 0.00 C ATOM 215 CD2 TRP A 13 0.738 -0.502 -6.537 1.00 0.00 C ATOM 216 NE1 TRP A 13 2.207 -2.173 -6.271 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.284 -1.651 -7.141 1.00 0.00 C ATOM 218 CE3 TRP A 13 -0.239 0.221 -7.228 1.00 0.00 C ATOM 219 CZ2 TRP A 13 0.886 -2.092 -8.400 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -0.633 -0.218 -8.478 1.00 0.00 C ATOM 221 CH2 TRP A 13 -0.072 -1.365 -9.052 1.00 0.00 C ATOM 0 H TRP A 13 1.254 0.657 -1.754 1.00 0.00 H new ATOM 0 HA TRP A 13 3.227 0.603 -3.875 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.347 0.397 -3.562 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.724 1.609 -4.770 1.00 0.00 H new ATOM 0 HD1 TRP A 13 2.895 -1.561 -4.295 1.00 0.00 H new ATOM 0 HE1 TRP A 13 2.767 -3.010 -6.433 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.678 1.107 -6.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.318 -2.976 -8.846 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.386 0.333 -9.021 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.402 -1.683 -10.030 1.00 0.00 H new ATOM 232 N ASN A 14 1.960 3.409 -2.740 1.00 0.00 N ATOM 233 CA ASN A 14 2.107 4.860 -2.761 1.00 0.00 C ATOM 234 C ASN A 14 3.559 5.262 -2.523 1.00 0.00 C ATOM 235 O ASN A 14 4.068 6.191 -3.151 1.00 0.00 O ATOM 236 CB ASN A 14 1.209 5.500 -1.702 1.00 0.00 C ATOM 237 CG ASN A 14 -0.174 5.820 -2.234 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.520 6.985 -2.435 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.974 4.786 -2.465 1.00 0.00 N ATOM 0 H ASN A 14 1.327 3.059 -2.021 1.00 0.00 H new ATOM 0 HA ASN A 14 1.806 5.217 -3.746 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.121 4.827 -0.849 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.676 6.415 -1.338 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.916 4.940 -2.823 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.646 3.837 -2.284 1.00 0.00 H new ATOM 246 N LYS A 15 4.222 4.556 -1.612 1.00 0.00 N ATOM 247 CA LYS A 15 5.615 4.840 -1.291 1.00 0.00 C ATOM 248 C LYS A 15 6.507 4.639 -2.511 1.00 0.00 C ATOM 249 O LYS A 15 7.528 5.308 -2.663 1.00 0.00 O ATOM 250 CB LYS A 15 6.090 3.947 -0.143 1.00 0.00 C ATOM 251 CG LYS A 15 5.202 4.019 1.089 1.00 0.00 C ATOM 252 CD LYS A 15 5.735 5.018 2.102 1.00 0.00 C ATOM 253 CE LYS A 15 5.169 4.762 3.490 1.00 0.00 C ATOM 254 NZ LYS A 15 6.028 5.343 4.557 1.00 0.00 N ATOM 0 H LYS A 15 3.816 3.783 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 15 5.684 5.883 -0.982 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.133 2.915 -0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.105 4.233 0.133 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.191 4.302 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.136 3.033 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.823 4.959 2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.481 6.029 1.785 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.168 5.188 3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.070 3.688 3.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.607 5.146 5.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.976 4.918 4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.102 6.371 4.421 1.00 0.00 H new ATOM 268 N TRP A 16 6.113 3.716 -3.382 1.00 0.00 N ATOM 269 CA TRP A 16 6.880 3.437 -4.589 1.00 0.00 C ATOM 270 C TRP A 16 6.830 4.628 -5.537 1.00 0.00 C ATOM 271 O TRP A 16 7.800 4.921 -6.235 1.00 0.00 O ATOM 272 CB TRP A 16 6.345 2.187 -5.287 1.00 0.00 C ATOM 273 CG TRP A 16 7.003 0.923 -4.828 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.533 0.674 -3.594 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.205 -0.268 -5.599 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.051 -0.598 -3.550 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.860 -1.197 -4.769 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.892 -0.640 -6.909 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.210 -2.471 -5.207 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.239 -1.905 -7.344 1.00 0.00 C ATOM 281 CH2 TRP A 16 7.891 -2.808 -6.495 1.00 0.00 C ATOM 0 H TRP A 16 5.271 3.151 -3.275 1.00 0.00 H new ATOM 0 HA TRP A 16 7.917 3.260 -4.303 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.272 2.113 -5.112 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.486 2.292 -6.363 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.543 1.375 -2.772 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.504 -1.027 -2.743 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.388 0.049 -7.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.715 -3.168 -4.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.004 -2.202 -8.355 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.147 -3.790 -6.864 1.00 0.00 H new ATOM 292 N ALA A 17 5.694 5.318 -5.547 1.00 0.00 N ATOM 293 CA ALA A 17 5.520 6.484 -6.401 1.00 0.00 C ATOM 294 C ALA A 17 6.276 7.680 -5.835 1.00 0.00 C ATOM 295 O ALA A 17 6.886 8.450 -6.576 1.00 0.00 O ATOM 296 CB ALA A 17 4.043 6.812 -6.558 1.00 0.00 C ATOM 0 H ALA A 17 4.882 5.089 -4.974 1.00 0.00 H new ATOM 0 HA ALA A 17 5.929 6.254 -7.385 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.931 7.686 -7.199 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.528 5.963 -7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.611 7.022 -5.580 1.00 0.00 H new ATOM 302 N LEU A 18 6.239 7.823 -4.514 1.00 0.00 N ATOM 303 CA LEU A 18 6.929 8.919 -3.848 1.00 0.00 C ATOM 304 C LEU A 18 8.429 8.642 -3.770 1.00 0.00 C ATOM 305 O LEU A 18 9.235 9.564 -3.640 1.00 0.00 O ATOM 306 CB LEU A 18 6.345 9.153 -2.447 1.00 0.00 C ATOM 307 CG LEU A 18 6.850 8.215 -1.345 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.220 8.653 -0.846 1.00 0.00 C ATOM 309 CD2 LEU A 18 5.854 8.170 -0.195 1.00 0.00 C ATOM 0 H LEU A 18 5.739 7.194 -3.886 1.00 0.00 H new ATOM 0 HA LEU A 18 6.781 9.825 -4.435 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.562 10.179 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.261 9.061 -2.507 1.00 0.00 H new ATOM 0 HG LEU A 18 6.947 7.214 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.557 7.972 -0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.930 8.637 -1.673 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.154 9.664 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.224 7.500 0.581 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.730 9.171 0.218 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.893 7.806 -0.560 1.00 0.00 H new ATOM 321 N SER A 19 8.798 7.365 -3.853 1.00 0.00 N ATOM 322 CA SER A 19 10.200 6.970 -3.795 1.00 0.00 C ATOM 323 C SER A 19 10.820 6.965 -5.190 1.00 0.00 C ATOM 324 O SER A 19 12.027 7.156 -5.342 1.00 0.00 O ATOM 325 CB SER A 19 10.336 5.585 -3.159 1.00 0.00 C ATOM 326 OG SER A 19 9.859 5.589 -1.825 1.00 0.00 O ATOM 0 H SER A 19 8.145 6.589 -3.960 1.00 0.00 H new ATOM 0 HA SER A 19 10.732 7.697 -3.182 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.778 4.855 -3.746 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.381 5.275 -3.174 1.00 0.00 H new ATOM 0 HG SER A 19 8.933 5.268 -1.808 1.00 0.00 H new ATOM 332 N ARG A 20 9.988 6.745 -6.205 1.00 0.00 N ATOM 333 CA ARG A 20 10.459 6.716 -7.585 1.00 0.00 C ATOM 334 C ARG A 20 10.265 8.071 -8.255 1.00 0.00 C ATOM 335 O ARG A 20 11.224 8.813 -8.472 1.00 0.00 O ATOM 336 CB ARG A 20 9.722 5.633 -8.375 1.00 0.00 C ATOM 337 CG ARG A 20 10.185 4.222 -8.052 1.00 0.00 C ATOM 338 CD ARG A 20 9.088 3.203 -8.314 1.00 0.00 C ATOM 339 NE ARG A 20 9.079 2.752 -9.704 1.00 0.00 N ATOM 340 CZ ARG A 20 10.009 1.960 -10.232 1.00 0.00 C ATOM 341 NH1 ARG A 20 11.022 1.528 -9.491 1.00 0.00 N ATOM 342 NH2 ARG A 20 9.925 1.596 -11.505 1.00 0.00 N ATOM 0 H ARG A 20 8.986 6.585 -6.097 1.00 0.00 H new ATOM 0 HA ARG A 20 11.524 6.486 -7.574 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.654 5.711 -8.173 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.859 5.816 -9.441 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.061 3.978 -8.654 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.491 4.168 -7.007 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.226 2.345 -7.656 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.120 3.641 -8.069 1.00 0.00 H new ATOM 0 HE ARG A 20 8.315 3.062 -10.305 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.091 1.803 -8.511 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.732 0.921 -9.901 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.148 1.923 -12.079 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.638 0.989 -11.910 1.00 0.00 H new