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+ 164:sc= -0.0182 (180deg=-0.187) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0.517 K(o=0.52,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.076 -5.236 4.278 1.00 0.00 N ATOM 38 CA LEU A 3 -10.064 -3.778 4.303 1.00 0.00 C ATOM 39 C LEU A 3 -8.781 -3.255 4.942 1.00 0.00 C ATOM 40 O LEU A 3 -8.125 -2.366 4.402 1.00 0.00 O ATOM 41 CB LEU A 3 -11.280 -3.248 5.065 1.00 0.00 C ATOM 42 CG LEU A 3 -12.635 -3.602 4.450 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.693 -3.163 2.995 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.898 -5.095 4.570 1.00 0.00 C ATOM 0 HA LEU A 3 -10.107 -3.423 3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.248 -3.635 6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.202 -2.163 5.134 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.413 -3.070 4.998 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.664 -3.423 2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.549 -2.084 2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.907 -3.666 2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.866 -5.331 4.128 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.116 -5.645 4.047 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.901 -5.381 5.622 1.00 0.00 H new ATOM 56 N ASP A 4 -8.431 -3.815 6.096 1.00 0.00 N ATOM 57 CA ASP A 4 -7.227 -3.405 6.809 1.00 0.00 C ATOM 58 C ASP A 4 -5.987 -3.616 5.946 1.00 0.00 C ATOM 59 O ASP A 4 -5.022 -2.856 6.032 1.00 0.00 O ATOM 60 CB ASP A 4 -7.091 -4.187 8.116 1.00 0.00 C ATOM 61 CG ASP A 4 -8.228 -3.906 9.080 1.00 0.00 C ATOM 62 OD1 ASP A 4 -8.273 -2.787 9.633 1.00 0.00 O ATOM 63 OD2 ASP A 4 -9.071 -4.804 9.281 1.00 0.00 O ATOM 0 H ASP A 4 -8.964 -4.553 6.556 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.314 -2.343 7.037 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.060 -5.254 7.896 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.144 -3.932 8.592 1.00 0.00 H new ATOM 68 N VAL A 5 -6.022 -4.652 5.115 1.00 0.00 N ATOM 69 CA VAL A 5 -4.902 -4.961 4.235 1.00 0.00 C ATOM 70 C VAL A 5 -4.899 -4.050 3.013 1.00 0.00 C ATOM 71 O VAL A 5 -3.850 -3.562 2.594 1.00 0.00 O ATOM 72 CB VAL A 5 -4.943 -6.429 3.770 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.688 -6.778 2.985 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.112 -7.357 4.962 1.00 0.00 C ATOM 0 H VAL A 5 -6.813 -5.291 5.033 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.990 -4.796 4.809 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.801 -6.560 3.110 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.736 -7.819 2.666 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.615 -6.133 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.812 -6.633 3.617 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.139 -8.391 4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.275 -7.225 5.647 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.043 -7.122 5.477 1.00 0.00 H new ATOM 84 N ALA A 6 -6.081 -3.821 2.449 1.00 0.00 N ATOM 85 CA ALA A 6 -6.213 -2.963 1.278 1.00 0.00 C ATOM 86 C ALA A 6 -5.662 -1.569 1.562 1.00 0.00 C ATOM 87 O ALA A 6 -5.175 -0.887 0.660 1.00 0.00 O ATOM 88 CB ALA A 6 -7.669 -2.881 0.844 1.00 0.00 C ATOM 0 H ALA A 6 -6.959 -4.217 2.784 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.631 -3.400 0.467 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.752 -2.237 -0.031 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.032 -3.879 0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.268 -2.469 1.656 1.00 0.00 H new ATOM 94 N SER A 7 -5.741 -1.154 2.823 1.00 0.00 N ATOM 95 CA SER A 7 -5.245 0.155 3.228 1.00 0.00 C ATOM 96 C SER A 7 -3.739 0.110 3.461 1.00 0.00 C ATOM 97 O SER A 7 -3.012 1.018 3.058 1.00 0.00 O ATOM 98 CB SER A 7 -5.958 0.624 4.497 1.00 0.00 C ATOM 99 OG SER A 7 -6.166 2.026 4.476 1.00 0.00 O ATOM 0 H SER A 7 -6.144 -1.706 3.581 1.00 0.00 H new ATOM 0 HA SER A 7 -5.451 0.863 2.425 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.916 0.112 4.590 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.366 0.354 5.372 1.00 0.00 H new ATOM 0 HG SER A 7 -6.625 2.301 5.297 1.00 0.00 H new ATOM 105 N GLU A 8 -3.277 -0.955 4.109 1.00 0.00 N ATOM 106 CA GLU A 8 -1.856 -1.116 4.386 1.00 0.00 C ATOM 107 C GLU A 8 -1.077 -1.285 3.087 1.00 0.00 C ATOM 108 O GLU A 8 0.003 -0.718 2.920 1.00 0.00 O ATOM 109 CB GLU A 8 -1.624 -2.324 5.297 1.00 0.00 C ATOM 110 CG GLU A 8 -0.160 -2.570 5.619 1.00 0.00 C ATOM 111 CD GLU A 8 0.045 -3.130 7.013 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.494 -2.542 7.974 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.743 -4.158 7.143 1.00 0.00 O ATOM 0 H GLU A 8 -3.864 -1.716 4.450 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.501 -0.219 4.894 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.172 -2.178 6.227 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.037 -3.213 4.820 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.257 -3.263 4.888 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.391 -1.635 5.523 1.00 0.00 H new ATOM 120 N PHE A 9 -1.639 -2.060 2.167 1.00 0.00 N ATOM 121 CA PHE A 9 -1.004 -2.297 0.878 1.00 0.00 C ATOM 122 C PHE A 9 -0.956 -1.011 0.060 1.00 0.00 C ATOM 123 O PHE A 9 -0.072 -0.826 -0.776 1.00 0.00 O ATOM 124 CB PHE A 9 -1.757 -3.382 0.104 1.00 0.00 C ATOM 125 CG PHE A 9 -1.286 -4.775 0.411 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.149 -5.200 1.723 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.980 -5.657 -0.612 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.716 -6.482 2.009 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.546 -6.939 -0.333 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.414 -7.352 0.979 1.00 0.00 C ATOM 0 H PHE A 9 -2.533 -2.535 2.290 1.00 0.00 H new ATOM 0 HA PHE A 9 0.017 -2.635 1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.820 -3.308 0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.647 -3.197 -0.965 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.383 -4.523 2.531 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.082 -5.339 -1.639 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.614 -6.802 3.035 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.310 -7.617 -1.140 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.075 -8.354 1.199 1.00 0.00 H new ATOM 140 N ARG A 10 -1.912 -0.119 0.313 1.00 0.00 N ATOM 141 CA ARG A 10 -1.975 1.153 -0.395 1.00 0.00 C ATOM 142 C ARG A 10 -0.846 2.073 0.054 1.00 0.00 C ATOM 143 O ARG A 10 -0.280 2.816 -0.748 1.00 0.00 O ATOM 144 CB ARG A 10 -3.330 1.826 -0.157 1.00 0.00 C ATOM 145 CG ARG A 10 -4.183 1.935 -1.411 1.00 0.00 C ATOM 146 CD ARG A 10 -5.018 3.206 -1.409 1.00 0.00 C ATOM 147 NE ARG A 10 -6.403 2.952 -1.802 1.00 0.00 N ATOM 148 CZ ARG A 10 -6.798 2.798 -3.063 1.00 0.00 C ATOM 149 NH1 ARG A 10 -5.919 2.868 -4.056 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.076 2.572 -3.334 1.00 0.00 N ATOM 0 H ARG A 10 -2.651 -0.256 1.002 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.860 0.959 -1.461 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.879 1.263 0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.164 2.824 0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.541 1.922 -2.291 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.839 1.068 -1.482 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.999 3.651 -0.414 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.575 3.932 -2.091 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.107 2.889 -1.067 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.934 3.041 -3.854 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.229 2.749 -5.021 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.756 2.516 -2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.379 2.454 -4.301 1.00 0.00 H new ATOM 164 N LYS A 11 -0.520 2.016 1.342 1.00 0.00 N ATOM 165 CA LYS A 11 0.547 2.842 1.896 1.00 0.00 C ATOM 166 C LYS A 11 1.900 2.419 1.335 1.00 0.00 C ATOM 167 O LYS A 11 2.789 3.248 1.140 1.00 0.00 O ATOM 168 CB LYS A 11 0.557 2.742 3.423 1.00 0.00 C ATOM 169 CG LYS A 11 -0.119 3.917 4.114 1.00 0.00 C ATOM 170 CD LYS A 11 -1.483 3.533 4.664 1.00 0.00 C ATOM 171 CE LYS A 11 -1.359 2.738 5.955 1.00 0.00 C ATOM 172 NZ LYS A 11 -0.902 3.588 7.088 1.00 0.00 N ATOM 0 H LYS A 11 -0.979 1.408 2.020 1.00 0.00 H new ATOM 0 HA LYS A 11 0.362 3.878 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.059 1.820 3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.589 2.673 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.514 4.275 4.926 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.229 4.741 3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.070 4.433 4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.023 2.944 3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.323 2.292 6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.656 1.917 5.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.086 3.097 7.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.118 3.771 6.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.418 4.491 7.075 1.00 0.00 H new ATOM 186 N LYS A 12 2.045 1.124 1.072 1.00 0.00 N ATOM 187 CA LYS A 12 3.288 0.590 0.527 1.00 0.00 C ATOM 188 C LYS A 12 3.487 1.053 -0.912 1.00 0.00 C ATOM 189 O LYS A 12 4.602 1.374 -1.324 1.00 0.00 O ATOM 190 CB LYS A 12 3.279 -0.939 0.586 1.00 0.00 C ATOM 191 CG LYS A 12 3.728 -1.497 1.927 1.00 0.00 C ATOM 192 CD LYS A 12 5.121 -2.100 1.842 1.00 0.00 C ATOM 193 CE LYS A 12 5.429 -2.963 3.056 1.00 0.00 C ATOM 194 NZ LYS A 12 6.177 -4.196 2.685 1.00 0.00 N ATOM 0 H LYS A 12 1.318 0.426 1.227 1.00 0.00 H new ATOM 0 HA LYS A 12 4.115 0.964 1.131 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.272 -1.297 0.371 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.930 -1.329 -0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.719 -0.703 2.674 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.021 -2.257 2.261 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.204 -2.701 0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.860 -1.302 1.764 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.013 -2.386 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.498 -3.238 3.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.368 -4.757 3.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.609 -4.760 2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.077 -3.934 2.235 1.00 0.00 H new ATOM 208 N TRP A 13 2.397 1.087 -1.670 1.00 0.00 N ATOM 209 CA TRP A 13 2.446 1.514 -3.064 1.00 0.00 C ATOM 210 C TRP A 13 2.694 3.015 -3.162 1.00 0.00 C ATOM 211 O TRP A 13 3.370 3.485 -4.077 1.00 0.00 O ATOM 212 CB TRP A 13 1.140 1.153 -3.774 1.00 0.00 C ATOM 213 CG TRP A 13 1.217 -0.135 -4.538 1.00 0.00 C ATOM 214 CD1 TRP A 13 0.316 -1.160 -4.508 1.00 0.00 C ATOM 215 CD2 TRP A 13 2.251 -0.534 -5.446 1.00 0.00 C ATOM 216 NE1 TRP A 13 0.726 -2.173 -5.341 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.911 -1.812 -5.929 1.00 0.00 C ATOM 218 CE3 TRP A 13 3.429 0.066 -5.898 1.00 0.00 C ATOM 219 CZ2 TRP A 13 2.708 -2.500 -6.840 1.00 0.00 C ATOM 220 CZ3 TRP A 13 4.220 -0.618 -6.802 1.00 0.00 C ATOM 221 CH2 TRP A 13 3.856 -1.889 -7.265 1.00 0.00 C ATOM 0 H TRP A 13 1.468 0.824 -1.343 1.00 0.00 H new ATOM 0 HA TRP A 13 3.272 0.995 -3.551 1.00 0.00 H new ATOM 0 HB2 TRP A 13 0.341 1.083 -3.036 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.872 1.958 -4.458 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -0.587 -1.173 -3.916 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.230 -3.050 -5.497 1.00 0.00 H new ATOM 0 HE3 TRP A 13 3.716 1.046 -5.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.430 -3.480 -7.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 5.134 -0.165 -7.157 1.00 0.00 H new ATOM 0 HH2 TRP A 13 4.495 -2.397 -7.972 1.00 0.00 H new ATOM 232 N ASN A 14 2.141 3.763 -2.212 1.00 0.00 N ATOM 233 CA ASN A 14 2.300 5.214 -2.190 1.00 0.00 C ATOM 234 C ASN A 14 3.776 5.600 -2.193 1.00 0.00 C ATOM 235 O ASN A 14 4.208 6.435 -2.988 1.00 0.00 O ATOM 236 CB ASN A 14 1.605 5.804 -0.960 1.00 0.00 C ATOM 237 CG ASN A 14 0.301 6.496 -1.311 1.00 0.00 C ATOM 238 OD1 ASN A 14 0.272 7.702 -1.557 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.785 5.734 -1.334 1.00 0.00 N ATOM 0 H ASN A 14 1.579 3.389 -1.447 1.00 0.00 H new ATOM 0 HA ASN A 14 1.837 5.621 -3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.410 5.009 -0.240 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.273 6.516 -0.475 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.691 6.144 -1.562 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.714 4.739 -1.123 1.00 0.00 H new ATOM 246 N LYS A 15 4.546 4.987 -1.299 1.00 0.00 N ATOM 247 CA LYS A 15 5.973 5.268 -1.200 1.00 0.00 C ATOM 248 C LYS A 15 6.700 4.829 -2.466 1.00 0.00 C ATOM 249 O LYS A 15 7.705 5.425 -2.856 1.00 0.00 O ATOM 250 CB LYS A 15 6.573 4.562 0.018 1.00 0.00 C ATOM 251 CG LYS A 15 6.080 5.116 1.345 1.00 0.00 C ATOM 252 CD LYS A 15 7.191 5.827 2.103 1.00 0.00 C ATOM 253 CE LYS A 15 7.121 5.540 3.594 1.00 0.00 C ATOM 254 NZ LYS A 15 7.610 6.689 4.405 1.00 0.00 N ATOM 0 H LYS A 15 4.205 4.293 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 15 6.099 6.344 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.335 3.500 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.659 4.647 -0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.258 5.810 1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.685 4.303 1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.159 5.509 1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.118 6.901 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.092 5.312 3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.716 4.656 3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.546 6.453 5.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.600 6.891 4.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.026 7.527 4.207 1.00 0.00 H new ATOM 268 N TRP A 16 6.186 3.787 -3.109 1.00 0.00 N ATOM 269 CA TRP A 16 6.787 3.278 -4.335 1.00 0.00 C ATOM 270 C TRP A 16 6.585 4.267 -5.476 1.00 0.00 C ATOM 271 O TRP A 16 7.457 4.434 -6.329 1.00 0.00 O ATOM 272 CB TRP A 16 6.187 1.919 -4.700 1.00 0.00 C ATOM 273 CG TRP A 16 7.056 0.762 -4.313 1.00 0.00 C ATOM 274 CD1 TRP A 16 7.422 -0.289 -5.105 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.667 0.536 -3.038 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.224 -1.153 -4.400 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.389 -0.669 -3.129 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.674 1.235 -1.827 1.00 0.00 C ATOM 279 CZ2 TRP A 16 9.110 -1.189 -2.057 1.00 0.00 C ATOM 280 CZ3 TRP A 16 8.391 0.719 -0.764 1.00 0.00 C ATOM 281 CH2 TRP A 16 9.100 -0.483 -0.884 1.00 0.00 C ATOM 0 H TRP A 16 5.356 3.279 -2.802 1.00 0.00 H new ATOM 0 HA TRP A 16 7.857 3.152 -4.168 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.218 1.815 -4.212 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.008 1.886 -5.775 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.124 -0.421 -6.135 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.631 -2.015 -4.764 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.129 2.162 -1.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.657 -2.116 -2.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.405 1.252 0.175 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.650 -0.860 -0.034 1.00 0.00 H new ATOM 292 N ALA A 17 5.431 4.925 -5.480 1.00 0.00 N ATOM 293 CA ALA A 17 5.117 5.905 -6.509 1.00 0.00 C ATOM 294 C ALA A 17 5.908 7.188 -6.287 1.00 0.00 C ATOM 295 O ALA A 17 6.379 7.812 -7.238 1.00 0.00 O ATOM 296 CB ALA A 17 3.624 6.195 -6.527 1.00 0.00 C ATOM 0 H ALA A 17 4.699 4.796 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 17 5.401 5.491 -7.477 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.405 6.930 -7.302 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.077 5.275 -6.734 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.318 6.588 -5.558 1.00 0.00 H new ATOM 302 N LEU A 18 6.055 7.573 -5.023 1.00 0.00 N ATOM 303 CA LEU A 18 6.797 8.778 -4.678 1.00 0.00 C ATOM 304 C LEU A 18 8.300 8.530 -4.775 1.00 0.00 C ATOM 305 O LEU A 18 9.082 9.464 -4.952 1.00 0.00 O ATOM 306 CB LEU A 18 6.415 9.261 -3.269 1.00 0.00 C ATOM 307 CG LEU A 18 7.117 8.557 -2.103 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.525 9.098 -1.914 1.00 0.00 C ATOM 309 CD2 LEU A 18 6.309 8.725 -0.825 1.00 0.00 C ATOM 0 H LEU A 18 5.671 7.069 -4.224 1.00 0.00 H new ATOM 0 HA LEU A 18 6.535 9.560 -5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.626 10.328 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.339 9.141 -3.145 1.00 0.00 H new ATOM 0 HG LEU A 18 7.189 7.495 -2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.004 8.583 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.103 8.933 -2.823 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.479 10.166 -1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.818 8.220 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.210 9.786 -0.594 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.319 8.289 -0.961 1.00 0.00 H new ATOM 321 N SER A 19 8.699 7.265 -4.662 1.00 0.00 N ATOM 322 CA SER A 19 10.107 6.897 -4.741 1.00 0.00 C ATOM 323 C SER A 19 10.520 6.631 -6.186 1.00 0.00 C ATOM 324 O SER A 19 11.681 6.810 -6.554 1.00 0.00 O ATOM 325 CB SER A 19 10.383 5.661 -3.884 1.00 0.00 C ATOM 326 OG SER A 19 11.761 5.326 -3.899 1.00 0.00 O ATOM 0 H SER A 19 8.066 6.479 -4.515 1.00 0.00 H new ATOM 0 HA SER A 19 10.696 7.732 -4.361 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.062 5.846 -2.859 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.797 4.820 -4.254 1.00 0.00 H new ATOM 0 HG SER A 19 11.911 4.533 -3.342 1.00 0.00 H new ATOM 332 N ARG A 20 9.561 6.202 -7.004 1.00 0.00 N ATOM 333 CA ARG A 20 9.829 5.913 -8.408 1.00 0.00 C ATOM 334 C ARG A 20 9.964 7.201 -9.213 1.00 0.00 C ATOM 335 O ARG A 20 10.884 7.352 -10.017 1.00 0.00 O ATOM 336 CB ARG A 20 8.714 5.044 -8.993 1.00 0.00 C ATOM 337 CG ARG A 20 9.006 3.553 -8.928 1.00 0.00 C ATOM 338 CD ARG A 20 7.749 2.748 -8.634 1.00 0.00 C ATOM 339 NE ARG A 20 7.259 2.047 -9.818 1.00 0.00 N ATOM 340 CZ ARG A 20 7.926 1.072 -10.432 1.00 0.00 C ATOM 341 NH1 ARG A 20 9.110 0.680 -9.977 1.00 0.00 N ATOM 342 NH2 ARG A 20 7.408 0.488 -11.503 1.00 0.00 N ATOM 0 H ARG A 20 8.594 6.048 -6.718 1.00 0.00 H new ATOM 0 HA ARG A 20 10.772 5.370 -8.468 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.787 5.248 -8.457 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.550 5.329 -10.032 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.436 3.224 -9.874 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.751 3.361 -8.156 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.958 2.025 -7.845 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.972 3.414 -8.259 1.00 0.00 H new ATOM 0 HE ARG A 20 6.352 2.321 -10.197 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.513 1.126 -9.153 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.617 -0.067 -10.451 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.499 0.786 -11.857 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.919 -0.259 -11.974 1.00 0.00 H new