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+ 151:sc= -0.298 (180deg=-0.599) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.383 X(o=-0.38,f=-0.4) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 109:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 -10.051 -5.276 4.021 1.00 0.00 N ATOM 38 CA LEU A 3 -9.958 -3.827 3.880 1.00 0.00 C ATOM 39 C LEU A 3 -8.707 -3.294 4.570 1.00 0.00 C ATOM 40 O LEU A 3 -7.938 -2.533 3.981 1.00 0.00 O ATOM 41 CB LEU A 3 -11.202 -3.155 4.463 1.00 0.00 C ATOM 42 CG LEU A 3 -11.593 -1.831 3.805 1.00 0.00 C ATOM 43 CD1 LEU A 3 -13.102 -1.655 3.812 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.914 -0.667 4.510 1.00 0.00 C ATOM 0 HA LEU A 3 -9.893 -3.594 2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.041 -3.846 4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.037 -2.980 5.526 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.257 -1.849 2.768 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.360 -0.707 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.566 -2.473 3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.464 -1.658 4.840 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.203 0.268 4.030 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.220 -0.647 5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.832 -0.787 4.450 1.00 0.00 H new ATOM 56 N ASP A 4 -8.508 -3.699 5.821 1.00 0.00 N ATOM 57 CA ASP A 4 -7.348 -3.262 6.590 1.00 0.00 C ATOM 58 C ASP A 4 -6.054 -3.610 5.862 1.00 0.00 C ATOM 59 O ASP A 4 -5.074 -2.869 5.928 1.00 0.00 O ATOM 60 CB ASP A 4 -7.357 -3.908 7.977 1.00 0.00 C ATOM 61 CG ASP A 4 -8.110 -3.076 8.997 1.00 0.00 C ATOM 62 OD1 ASP A 4 -7.748 -1.896 9.184 1.00 0.00 O ATOM 63 OD2 ASP A 4 -9.061 -3.606 9.608 1.00 0.00 O ATOM 0 H ASP A 4 -9.134 -4.328 6.323 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.402 -2.179 6.702 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.812 -4.897 7.912 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.331 -4.051 8.315 1.00 0.00 H new ATOM 68 N VAL A 5 -6.062 -4.739 5.161 1.00 0.00 N ATOM 69 CA VAL A 5 -4.893 -5.184 4.414 1.00 0.00 C ATOM 70 C VAL A 5 -4.774 -4.428 3.096 1.00 0.00 C ATOM 71 O VAL A 5 -3.706 -3.922 2.753 1.00 0.00 O ATOM 72 CB VAL A 5 -4.950 -6.695 4.126 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.655 -7.171 3.487 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.238 -7.466 5.405 1.00 0.00 C ATOM 0 H VAL A 5 -6.866 -5.363 5.095 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.020 -4.977 5.033 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.760 -6.882 3.422 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.717 -8.242 3.292 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.496 -6.640 2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.822 -6.973 4.162 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.275 -8.533 5.186 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.449 -7.272 6.132 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.196 -7.146 5.815 1.00 0.00 H new ATOM 84 N ALA A 6 -5.881 -4.347 2.365 1.00 0.00 N ATOM 85 CA ALA A 6 -5.901 -3.642 1.090 1.00 0.00 C ATOM 86 C ALA A 6 -5.524 -2.178 1.279 1.00 0.00 C ATOM 87 O ALA A 6 -4.932 -1.559 0.395 1.00 0.00 O ATOM 88 CB ALA A 6 -7.273 -3.759 0.442 1.00 0.00 C ATOM 0 H ALA A 6 -6.774 -4.760 2.634 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.165 -4.102 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.272 -3.227 -0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.506 -4.810 0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.025 -3.324 1.100 1.00 0.00 H new ATOM 94 N SER A 7 -5.867 -1.633 2.441 1.00 0.00 N ATOM 95 CA SER A 7 -5.560 -0.244 2.754 1.00 0.00 C ATOM 96 C SER A 7 -4.104 -0.099 3.181 1.00 0.00 C ATOM 97 O SER A 7 -3.436 0.871 2.823 1.00 0.00 O ATOM 98 CB SER A 7 -6.484 0.271 3.860 1.00 0.00 C ATOM 99 OG SER A 7 -6.087 1.558 4.299 1.00 0.00 O ATOM 0 H SER A 7 -6.358 -2.133 3.182 1.00 0.00 H new ATOM 0 HA SER A 7 -5.721 0.351 1.855 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.510 0.309 3.493 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.472 -0.423 4.700 1.00 0.00 H new ATOM 0 HG SER A 7 -6.694 1.865 5.004 1.00 0.00 H new ATOM 105 N GLU A 8 -3.616 -1.072 3.944 1.00 0.00 N ATOM 106 CA GLU A 8 -2.234 -1.051 4.409 1.00 0.00 C ATOM 107 C GLU A 8 -1.275 -1.186 3.233 1.00 0.00 C ATOM 108 O GLU A 8 -0.259 -0.496 3.164 1.00 0.00 O ATOM 109 CB GLU A 8 -1.992 -2.177 5.416 1.00 0.00 C ATOM 110 CG GLU A 8 -0.566 -2.229 5.940 1.00 0.00 C ATOM 111 CD GLU A 8 -0.503 -2.467 7.436 1.00 0.00 C ATOM 112 OE1 GLU A 8 -1.432 -2.030 8.147 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.476 -3.092 7.896 1.00 0.00 O ATOM 0 H GLU A 8 -4.155 -1.882 4.252 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.052 -0.096 4.901 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.675 -2.054 6.257 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.233 -3.131 4.947 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.023 -3.022 5.426 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.061 -1.292 5.703 1.00 0.00 H new ATOM 120 N PHE A 9 -1.613 -2.074 2.304 1.00 0.00 N ATOM 121 CA PHE A 9 -0.789 -2.294 1.123 1.00 0.00 C ATOM 122 C PHE A 9 -0.733 -1.033 0.268 1.00 0.00 C ATOM 123 O PHE A 9 0.256 -0.781 -0.420 1.00 0.00 O ATOM 124 CB PHE A 9 -1.340 -3.461 0.300 1.00 0.00 C ATOM 125 CG PHE A 9 -0.863 -4.805 0.771 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.024 -5.188 2.093 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.254 -5.685 -0.109 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.587 -6.424 2.528 1.00 0.00 C ATOM 129 CE2 PHE A 9 0.186 -6.923 0.321 1.00 0.00 C ATOM 130 CZ PHE A 9 0.019 -7.293 1.642 1.00 0.00 C ATOM 0 H PHE A 9 -2.452 -2.653 2.347 1.00 0.00 H new ATOM 0 HA PHE A 9 0.221 -2.539 1.450 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.429 -3.438 0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.052 -3.327 -0.743 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.496 -4.513 2.791 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.122 -5.401 -1.142 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.719 -6.711 3.561 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.660 -7.600 -0.374 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.362 -8.260 1.981 1.00 0.00 H new ATOM 140 N ARG A 10 -1.800 -0.240 0.322 1.00 0.00 N ATOM 141 CA ARG A 10 -1.868 0.999 -0.442 1.00 0.00 C ATOM 142 C ARG A 10 -0.861 2.012 0.087 1.00 0.00 C ATOM 143 O ARG A 10 -0.294 2.796 -0.674 1.00 0.00 O ATOM 144 CB ARG A 10 -3.281 1.585 -0.381 1.00 0.00 C ATOM 145 CG ARG A 10 -3.642 2.430 -1.591 1.00 0.00 C ATOM 146 CD ARG A 10 -4.940 3.191 -1.370 1.00 0.00 C ATOM 147 NE ARG A 10 -6.105 2.309 -1.405 1.00 0.00 N ATOM 148 CZ ARG A 10 -7.354 2.723 -1.200 1.00 0.00 C ATOM 149 NH1 ARG A 10 -7.604 4.000 -0.944 1.00 0.00 N ATOM 150 NH2 ARG A 10 -8.355 1.855 -1.249 1.00 0.00 N ATOM 0 H ARG A 10 -2.627 -0.434 0.886 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.623 0.774 -1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.999 0.770 -0.290 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.374 2.194 0.518 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.836 3.134 -1.798 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.739 1.790 -2.468 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.901 3.702 -0.408 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.044 3.960 -2.136 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.952 1.319 -1.598 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.837 4.672 -0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.563 4.311 -0.788 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.168 0.871 -1.444 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.312 2.171 -1.092 1.00 0.00 H new ATOM 164 N LYS A 11 -0.639 1.986 1.398 1.00 0.00 N ATOM 165 CA LYS A 11 0.304 2.898 2.032 1.00 0.00 C ATOM 166 C LYS A 11 1.732 2.569 1.610 1.00 0.00 C ATOM 167 O LYS A 11 2.537 3.466 1.356 1.00 0.00 O ATOM 168 CB LYS A 11 0.173 2.822 3.556 1.00 0.00 C ATOM 169 CG LYS A 11 -0.360 4.100 4.184 1.00 0.00 C ATOM 170 CD LYS A 11 -0.549 3.946 5.684 1.00 0.00 C ATOM 171 CE LYS A 11 -2.000 3.661 6.037 1.00 0.00 C ATOM 172 NZ LYS A 11 -2.325 2.212 5.929 1.00 0.00 N ATOM 0 H LYS A 11 -1.100 1.342 2.041 1.00 0.00 H new ATOM 0 HA LYS A 11 0.072 3.913 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.489 1.996 3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.149 2.595 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.330 4.920 3.985 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.311 4.365 3.722 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.081 3.135 6.050 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.223 4.856 6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.200 4.003 7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.653 4.230 5.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.085 1.976 6.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.638 1.998 4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.480 1.649 6.152 1.00 0.00 H new ATOM 186 N LYS A 12 2.037 1.279 1.533 1.00 0.00 N ATOM 187 CA LYS A 12 3.366 0.829 1.137 1.00 0.00 C ATOM 188 C LYS A 12 3.629 1.156 -0.329 1.00 0.00 C ATOM 189 O LYS A 12 4.758 1.452 -0.718 1.00 0.00 O ATOM 190 CB LYS A 12 3.508 -0.676 1.369 1.00 0.00 C ATOM 191 CG LYS A 12 3.625 -1.058 2.836 1.00 0.00 C ATOM 192 CD LYS A 12 4.082 -2.499 3.003 1.00 0.00 C ATOM 193 CE LYS A 12 5.286 -2.600 3.925 1.00 0.00 C ATOM 194 NZ LYS A 12 6.018 -3.885 3.745 1.00 0.00 N ATOM 0 H LYS A 12 1.381 0.526 1.740 1.00 0.00 H new ATOM 0 HA LYS A 12 4.101 1.353 1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.646 -1.184 0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.389 -1.035 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.331 -0.392 3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.661 -0.922 3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.264 -3.097 3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.333 -2.917 2.028 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.962 -1.767 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.958 -2.511 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.832 -3.914 4.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.381 -4.680 3.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.353 -3.959 2.763 1.00 0.00 H new ATOM 208 N TRP A 13 2.573 1.101 -1.136 1.00 0.00 N ATOM 209 CA TRP A 13 2.683 1.391 -2.561 1.00 0.00 C ATOM 210 C TRP A 13 2.884 2.885 -2.797 1.00 0.00 C ATOM 211 O TRP A 13 3.523 3.288 -3.769 1.00 0.00 O ATOM 212 CB TRP A 13 1.430 0.911 -3.296 1.00 0.00 C ATOM 213 CG TRP A 13 1.641 0.718 -4.766 1.00 0.00 C ATOM 214 CD1 TRP A 13 2.206 -0.362 -5.379 1.00 0.00 C ATOM 215 CD2 TRP A 13 1.287 1.633 -5.810 1.00 0.00 C ATOM 216 NE1 TRP A 13 2.226 -0.177 -6.739 1.00 0.00 N ATOM 217 CE2 TRP A 13 1.667 1.040 -7.030 1.00 0.00 C ATOM 218 CE3 TRP A 13 0.685 2.894 -5.833 1.00 0.00 C ATOM 219 CZ2 TRP A 13 1.465 1.667 -8.257 1.00 0.00 C ATOM 220 CZ3 TRP A 13 0.485 3.514 -7.052 1.00 0.00 C ATOM 221 CH2 TRP A 13 0.874 2.901 -8.250 1.00 0.00 C ATOM 0 H TRP A 13 1.632 0.858 -0.827 1.00 0.00 H new ATOM 0 HA TRP A 13 3.551 0.860 -2.950 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.098 -0.030 -2.857 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.629 1.634 -3.143 1.00 0.00 H new ATOM 0 HD1 TRP A 13 2.583 -1.236 -4.868 1.00 0.00 H new ATOM 0 HE1 TRP A 13 2.597 -0.838 -7.422 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.382 3.375 -4.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 1.764 1.196 -9.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.020 4.489 -7.081 1.00 0.00 H new ATOM 0 HH2 TRP A 13 0.704 3.412 -9.186 1.00 0.00 H new ATOM 232 N ASN A 14 2.333 3.702 -1.904 1.00 0.00 N ATOM 233 CA ASN A 14 2.452 5.152 -2.017 1.00 0.00 C ATOM 234 C ASN A 14 3.916 5.577 -2.072 1.00 0.00 C ATOM 235 O ASN A 14 4.266 6.544 -2.749 1.00 0.00 O ATOM 236 CB ASN A 14 1.752 5.835 -0.841 1.00 0.00 C ATOM 237 CG ASN A 14 0.336 6.260 -1.178 1.00 0.00 C ATOM 238 OD1 ASN A 14 0.088 6.859 -2.224 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.602 5.949 -0.291 1.00 0.00 N ATOM 0 H ASN A 14 1.800 3.385 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 14 1.970 5.460 -2.945 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.731 5.155 0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.328 6.709 -0.537 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.573 6.208 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.351 5.451 0.563 1.00 0.00 H new ATOM 246 N LYS A 15 4.768 4.848 -1.358 1.00 0.00 N ATOM 247 CA LYS A 15 6.194 5.151 -1.330 1.00 0.00 C ATOM 248 C LYS A 15 6.853 4.778 -2.654 1.00 0.00 C ATOM 249 O LYS A 15 7.823 5.406 -3.075 1.00 0.00 O ATOM 250 CB LYS A 15 6.876 4.408 -0.179 1.00 0.00 C ATOM 251 CG LYS A 15 6.180 4.593 1.159 1.00 0.00 C ATOM 252 CD LYS A 15 7.131 4.346 2.320 1.00 0.00 C ATOM 253 CE LYS A 15 6.398 3.807 3.536 1.00 0.00 C ATOM 254 NZ LYS A 15 7.174 4.015 4.790 1.00 0.00 N ATOM 0 H LYS A 15 4.496 4.044 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 15 6.309 6.224 -1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.914 3.345 -0.416 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.906 4.753 -0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.778 5.604 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.334 3.909 1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.902 3.638 2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.637 5.276 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.429 4.298 3.623 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.205 2.743 3.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.639 3.633 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.088 3.525 4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.337 5.032 4.933 1.00 0.00 H new ATOM 268 N TRP A 16 6.315 3.755 -3.309 1.00 0.00 N ATOM 269 CA TRP A 16 6.851 3.308 -4.588 1.00 0.00 C ATOM 270 C TRP A 16 6.577 4.348 -5.668 1.00 0.00 C ATOM 271 O TRP A 16 7.401 4.568 -6.556 1.00 0.00 O ATOM 272 CB TRP A 16 6.238 1.962 -4.983 1.00 0.00 C ATOM 273 CG TRP A 16 7.180 0.810 -4.816 1.00 0.00 C ATOM 274 CD1 TRP A 16 8.118 0.652 -3.836 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.277 -0.348 -5.655 1.00 0.00 C ATOM 276 NE1 TRP A 16 8.791 -0.532 -4.014 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.294 -1.164 -5.124 1.00 0.00 C ATOM 278 CE3 TRP A 16 6.601 -0.772 -6.803 1.00 0.00 C ATOM 279 CZ2 TRP A 16 8.649 -2.379 -5.702 1.00 0.00 C ATOM 280 CZ3 TRP A 16 6.957 -1.979 -7.375 1.00 0.00 C ATOM 281 CH2 TRP A 16 7.973 -2.771 -6.824 1.00 0.00 C ATOM 0 H TRP A 16 5.511 3.222 -2.977 1.00 0.00 H new ATOM 0 HA TRP A 16 7.929 3.183 -4.487 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.348 1.785 -4.379 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.914 2.009 -6.023 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.303 1.355 -3.038 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.539 -0.884 -3.417 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.816 -0.168 -7.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.432 -2.991 -5.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.443 -2.318 -8.262 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.227 -3.709 -7.295 1.00 0.00 H new ATOM 292 N ALA A 17 5.418 4.990 -5.579 1.00 0.00 N ATOM 293 CA ALA A 17 5.038 6.014 -6.541 1.00 0.00 C ATOM 294 C ALA A 17 5.831 7.292 -6.306 1.00 0.00 C ATOM 295 O ALA A 17 6.247 7.959 -7.254 1.00 0.00 O ATOM 296 CB ALA A 17 3.544 6.290 -6.457 1.00 0.00 C ATOM 0 H ALA A 17 4.726 4.818 -4.850 1.00 0.00 H new ATOM 0 HA ALA A 17 5.268 5.649 -7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.275 7.058 -7.182 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.992 5.376 -6.675 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.294 6.635 -5.454 1.00 0.00 H new ATOM 302 N LEU A 18 6.048 7.624 -5.037 1.00 0.00 N ATOM 303 CA LEU A 18 6.803 8.819 -4.683 1.00 0.00 C ATOM 304 C LEU A 18 8.299 8.585 -4.877 1.00 0.00 C ATOM 305 O LEU A 18 9.066 9.531 -5.055 1.00 0.00 O ATOM 306 CB LEU A 18 6.500 9.240 -3.237 1.00 0.00 C ATOM 307 CG LEU A 18 7.265 8.488 -2.142 1.00 0.00 C ATOM 308 CD1 LEU A 18 8.682 9.024 -2.009 1.00 0.00 C ATOM 309 CD2 LEU A 18 6.530 8.598 -0.816 1.00 0.00 C ATOM 0 H LEU A 18 5.712 7.084 -4.240 1.00 0.00 H new ATOM 0 HA LEU A 18 6.496 9.629 -5.345 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.715 10.304 -3.137 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.432 9.113 -3.059 1.00 0.00 H new ATOM 0 HG LEU A 18 7.323 7.437 -2.424 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.206 8.476 -1.226 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.209 8.899 -2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.648 10.082 -1.750 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.084 8.060 -0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.444 9.647 -0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.534 8.166 -0.915 1.00 0.00 H new ATOM 321 N SER A 19 8.708 7.318 -4.847 1.00 0.00 N ATOM 322 CA SER A 19 10.111 6.964 -5.026 1.00 0.00 C ATOM 323 C SER A 19 10.445 6.810 -6.506 1.00 0.00 C ATOM 324 O SER A 19 11.584 7.028 -6.920 1.00 0.00 O ATOM 325 CB SER A 19 10.431 5.668 -4.280 1.00 0.00 C ATOM 326 OG SER A 19 10.275 5.831 -2.881 1.00 0.00 O ATOM 0 H SER A 19 8.087 6.522 -4.701 1.00 0.00 H new ATOM 0 HA SER A 19 10.720 7.769 -4.615 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.775 4.871 -4.631 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.453 5.361 -4.501 1.00 0.00 H new ATOM 0 HG SER A 19 9.479 5.344 -2.582 1.00 0.00 H new ATOM 332 N ARG A 20 9.448 6.435 -7.301 1.00 0.00 N ATOM 333 CA ARG A 20 9.640 6.253 -8.735 1.00 0.00 C ATOM 334 C ARG A 20 9.964 7.582 -9.412 1.00 0.00 C ATOM 335 O ARG A 20 10.788 7.643 -10.324 1.00 0.00 O ATOM 336 CB ARG A 20 8.390 5.638 -9.366 1.00 0.00 C ATOM 337 CG ARG A 20 8.400 4.118 -9.380 1.00 0.00 C ATOM 338 CD ARG A 20 6.994 3.552 -9.488 1.00 0.00 C ATOM 339 NE ARG A 20 7.000 2.119 -9.773 1.00 0.00 N ATOM 340 CZ ARG A 20 7.213 1.605 -10.984 1.00 0.00 C ATOM 341 NH1 ARG A 20 7.434 2.402 -12.022 1.00 0.00 N ATOM 342 NH2 ARG A 20 7.204 0.291 -11.155 1.00 0.00 N ATOM 0 H ARG A 20 8.499 6.251 -6.976 1.00 0.00 H new ATOM 0 HA ARG A 20 10.481 5.575 -8.880 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.511 5.982 -8.821 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.293 6.002 -10.389 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.001 3.765 -10.218 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.873 3.748 -8.470 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.458 3.734 -8.557 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.452 4.076 -10.275 1.00 0.00 H new ATOM 0 HE ARG A 20 6.831 1.475 -9.000 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.442 3.414 -11.895 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.596 2.002 -12.946 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.034 -0.326 -10.360 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.367 -0.104 -12.081 1.00 0.00 H new