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 -100:sc= 0.917 USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.322 (180deg=-1.27!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.374 K(o=-0.37,f=-1.6!) 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 -10.026 -5.021 4.366 1.00 0.00 N ATOM 38 CA LEU A 3 -9.868 -3.583 4.194 1.00 0.00 C ATOM 39 C LEU A 3 -8.517 -3.117 4.726 1.00 0.00 C ATOM 40 O LEU A 3 -7.786 -2.397 4.046 1.00 0.00 O ATOM 41 CB LEU A 3 -10.997 -2.835 4.906 1.00 0.00 C ATOM 42 CG LEU A 3 -11.522 -1.601 4.170 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.871 -1.177 4.733 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.521 -0.459 4.263 1.00 0.00 C ATOM 0 HA LEU A 3 -9.913 -3.363 3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.826 -3.525 5.064 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.645 -2.529 5.891 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.654 -1.857 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.229 -0.298 4.197 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.587 -1.990 4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.765 -0.939 5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.911 0.411 3.734 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.357 -0.203 5.310 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.577 -0.765 3.812 1.00 0.00 H new ATOM 56 N ASP A 4 -8.189 -3.536 5.945 1.00 0.00 N ATOM 57 CA ASP A 4 -6.924 -3.163 6.566 1.00 0.00 C ATOM 58 C ASP A 4 -5.747 -3.602 5.701 1.00 0.00 C ATOM 59 O ASP A 4 -4.737 -2.903 5.606 1.00 0.00 O ATOM 60 CB ASP A 4 -6.810 -3.788 7.957 1.00 0.00 C ATOM 61 CG ASP A 4 -6.009 -2.927 8.914 1.00 0.00 C ATOM 62 OD1 ASP A 4 -4.782 -2.804 8.717 1.00 0.00 O ATOM 63 OD2 ASP A 4 -6.609 -2.375 9.860 1.00 0.00 O ATOM 0 H ASP A 4 -8.782 -4.134 6.521 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.899 -2.077 6.661 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.809 -3.946 8.364 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.340 -4.768 7.874 1.00 0.00 H new ATOM 68 N VAL A 5 -5.888 -4.762 5.069 1.00 0.00 N ATOM 69 CA VAL A 5 -4.840 -5.294 4.207 1.00 0.00 C ATOM 70 C VAL A 5 -4.825 -4.574 2.864 1.00 0.00 C ATOM 71 O VAL A 5 -3.767 -4.186 2.368 1.00 0.00 O ATOM 72 CB VAL A 5 -5.021 -6.804 3.968 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.838 -7.372 3.199 1.00 0.00 C ATOM 74 CG2 VAL A 5 -5.206 -7.531 5.292 1.00 0.00 C ATOM 0 H VAL A 5 -6.718 -5.351 5.138 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.891 -5.129 4.718 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.917 -6.954 3.366 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.986 -8.440 3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.756 -6.870 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.923 -7.213 3.770 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.333 -8.598 5.107 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.329 -7.373 5.919 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.089 -7.143 5.800 1.00 0.00 H new ATOM 84 N ALA A 6 -6.007 -4.392 2.283 1.00 0.00 N ATOM 85 CA ALA A 6 -6.127 -3.711 1.002 1.00 0.00 C ATOM 86 C ALA A 6 -5.699 -2.254 1.125 1.00 0.00 C ATOM 87 O ALA A 6 -5.195 -1.659 0.171 1.00 0.00 O ATOM 88 CB ALA A 6 -7.554 -3.805 0.484 1.00 0.00 C ATOM 0 H ALA A 6 -6.893 -4.707 2.679 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.465 -4.202 0.288 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.628 -3.291 -0.474 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.826 -4.853 0.356 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.232 -3.339 1.199 1.00 0.00 H new ATOM 94 N SER A 7 -5.898 -1.685 2.310 1.00 0.00 N ATOM 95 CA SER A 7 -5.528 -0.298 2.564 1.00 0.00 C ATOM 96 C SER A 7 -4.052 -0.197 2.935 1.00 0.00 C ATOM 97 O SER A 7 -3.363 0.740 2.531 1.00 0.00 O ATOM 98 CB SER A 7 -6.390 0.286 3.685 1.00 0.00 C ATOM 99 OG SER A 7 -6.342 -0.529 4.844 1.00 0.00 O ATOM 0 H SER A 7 -6.314 -2.164 3.109 1.00 0.00 H new ATOM 0 HA SER A 7 -5.699 0.275 1.652 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.044 1.290 3.929 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.421 0.378 3.344 1.00 0.00 H new ATOM 0 HG SER A 7 -7.148 -1.084 4.887 1.00 0.00 H new ATOM 105 N GLU A 8 -3.570 -1.173 3.700 1.00 0.00 N ATOM 106 CA GLU A 8 -2.174 -1.195 4.116 1.00 0.00 C ATOM 107 C GLU A 8 -1.263 -1.415 2.914 1.00 0.00 C ATOM 108 O GLU A 8 -0.160 -0.874 2.848 1.00 0.00 O ATOM 109 CB GLU A 8 -1.944 -2.292 5.156 1.00 0.00 C ATOM 110 CG GLU A 8 -0.500 -2.397 5.621 1.00 0.00 C ATOM 111 CD GLU A 8 -0.382 -2.882 7.054 1.00 0.00 C ATOM 112 OE1 GLU A 8 -1.184 -2.434 7.899 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.510 -3.711 7.328 1.00 0.00 O ATOM 0 H GLU A 8 -4.126 -1.957 4.043 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.935 -0.231 4.565 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.582 -2.102 6.019 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.252 -3.249 4.736 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.040 -3.079 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.021 -1.422 5.531 1.00 0.00 H new ATOM 120 N PHE A 9 -1.738 -2.212 1.962 1.00 0.00 N ATOM 121 CA PHE A 9 -0.974 -2.503 0.757 1.00 0.00 C ATOM 122 C PHE A 9 -0.850 -1.258 -0.116 1.00 0.00 C ATOM 123 O PHE A 9 0.102 -1.117 -0.883 1.00 0.00 O ATOM 124 CB PHE A 9 -1.639 -3.631 -0.034 1.00 0.00 C ATOM 125 CG PHE A 9 -1.156 -5.001 0.352 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.126 -5.389 1.682 1.00 0.00 C ATOM 127 CD2 PHE A 9 -0.732 -5.898 -0.615 1.00 0.00 C ATOM 128 CE1 PHE A 9 -0.682 -6.647 2.040 1.00 0.00 C ATOM 129 CE2 PHE A 9 -0.288 -7.158 -0.262 1.00 0.00 C ATOM 130 CZ PHE A 9 -0.263 -7.534 1.066 1.00 0.00 C ATOM 0 H PHE A 9 -2.650 -2.668 2.003 1.00 0.00 H new ATOM 0 HA PHE A 9 0.025 -2.820 1.055 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.718 -3.580 0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.455 -3.476 -1.097 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.453 -4.700 2.447 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.749 -5.609 -1.656 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.662 -6.937 3.080 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.039 -7.849 -1.025 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.083 -8.519 1.343 1.00 0.00 H new ATOM 140 N ARG A 10 -1.819 -0.356 0.008 1.00 0.00 N ATOM 141 CA ARG A 10 -1.819 0.879 -0.766 1.00 0.00 C ATOM 142 C ARG A 10 -0.765 1.847 -0.238 1.00 0.00 C ATOM 143 O ARG A 10 -0.151 2.590 -1.003 1.00 0.00 O ATOM 144 CB ARG A 10 -3.201 1.535 -0.720 1.00 0.00 C ATOM 145 CG ARG A 10 -3.461 2.488 -1.875 1.00 0.00 C ATOM 146 CD ARG A 10 -4.867 3.063 -1.816 1.00 0.00 C ATOM 147 NE ARG A 10 -5.866 2.116 -2.306 1.00 0.00 N ATOM 148 CZ ARG A 10 -5.974 1.746 -3.581 1.00 0.00 C ATOM 149 NH1 ARG A 10 -5.146 2.238 -4.494 1.00 0.00 N ATOM 150 NH2 ARG A 10 -6.912 0.882 -3.942 1.00 0.00 N ATOM 0 H ARG A 10 -2.615 -0.458 0.638 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.577 0.633 -1.800 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.964 0.756 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.305 2.079 0.219 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.733 3.299 -1.850 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.321 1.963 -2.820 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.103 3.340 -0.788 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.911 3.976 -2.410 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.519 1.715 -1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.422 2.903 -4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.233 1.951 -5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.550 0.501 -3.244 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.995 0.598 -4.918 1.00 0.00 H new ATOM 164 N LYS A 11 -0.560 1.829 1.075 1.00 0.00 N ATOM 165 CA LYS A 11 0.422 2.703 1.706 1.00 0.00 C ATOM 166 C LYS A 11 1.839 2.247 1.378 1.00 0.00 C ATOM 167 O LYS A 11 2.749 3.065 1.236 1.00 0.00 O ATOM 168 CB LYS A 11 0.216 2.728 3.222 1.00 0.00 C ATOM 169 CG LYS A 11 -0.601 3.914 3.706 1.00 0.00 C ATOM 170 CD LYS A 11 -1.086 3.712 5.133 1.00 0.00 C ATOM 171 CE LYS A 11 -2.358 2.883 5.176 1.00 0.00 C ATOM 172 NZ LYS A 11 -3.396 3.408 4.246 1.00 0.00 N ATOM 0 H LYS A 11 -1.060 1.219 1.722 1.00 0.00 H new ATOM 0 HA LYS A 11 0.283 3.711 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.280 1.807 3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.189 2.744 3.712 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.003 4.820 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.457 4.061 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.309 3.218 5.716 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.266 4.681 5.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.127 1.850 4.916 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.752 2.875 6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.338 3.273 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.233 4.422 4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.343 2.897 3.342 1.00 0.00 H new ATOM 186 N LYS A 12 2.019 0.936 1.257 1.00 0.00 N ATOM 187 CA LYS A 12 3.325 0.370 0.942 1.00 0.00 C ATOM 188 C LYS A 12 3.668 0.588 -0.528 1.00 0.00 C ATOM 189 O LYS A 12 4.837 0.724 -0.890 1.00 0.00 O ATOM 190 CB LYS A 12 3.348 -1.125 1.267 1.00 0.00 C ATOM 191 CG LYS A 12 3.170 -1.428 2.746 1.00 0.00 C ATOM 192 CD LYS A 12 3.404 -2.900 3.045 1.00 0.00 C ATOM 193 CE LYS A 12 3.188 -3.211 4.516 1.00 0.00 C ATOM 194 NZ LYS A 12 3.685 -4.567 4.877 1.00 0.00 N ATOM 0 H LYS A 12 1.277 0.246 1.372 1.00 0.00 H new ATOM 0 HA LYS A 12 4.072 0.878 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.558 -1.623 0.705 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.294 -1.547 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.864 -0.822 3.329 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.164 -1.148 3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.729 -3.507 2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.420 -3.173 2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.699 -2.464 5.124 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.126 -3.140 4.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.519 -4.740 5.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.180 -5.283 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.704 -4.627 4.678 1.00 0.00 H new ATOM 208 N TRP A 13 2.640 0.622 -1.371 1.00 0.00 N ATOM 209 CA TRP A 13 2.831 0.825 -2.802 1.00 0.00 C ATOM 210 C TRP A 13 2.880 2.311 -3.138 1.00 0.00 C ATOM 211 O TRP A 13 3.585 2.727 -4.058 1.00 0.00 O ATOM 212 CB TRP A 13 1.707 0.149 -3.589 1.00 0.00 C ATOM 213 CG TRP A 13 1.971 0.077 -5.062 1.00 0.00 C ATOM 214 CD1 TRP A 13 2.124 1.128 -5.920 1.00 0.00 C ATOM 215 CD2 TRP A 13 2.116 -1.110 -5.850 1.00 0.00 C ATOM 216 NE1 TRP A 13 2.352 0.667 -7.194 1.00 0.00 N ATOM 217 CE2 TRP A 13 2.353 -0.703 -7.177 1.00 0.00 C ATOM 218 CE3 TRP A 13 2.068 -2.477 -5.564 1.00 0.00 C ATOM 219 CZ2 TRP A 13 2.541 -1.614 -8.213 1.00 0.00 C ATOM 220 CZ3 TRP A 13 2.255 -3.381 -6.593 1.00 0.00 C ATOM 221 CH2 TRP A 13 2.489 -2.946 -7.903 1.00 0.00 C ATOM 0 H TRP A 13 1.667 0.512 -1.087 1.00 0.00 H new ATOM 0 HA TRP A 13 3.783 0.375 -3.084 1.00 0.00 H new ATOM 0 HB2 TRP A 13 1.560 -0.860 -3.204 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.778 0.693 -3.420 1.00 0.00 H new ATOM 0 HD1 TRP A 13 2.073 2.169 -5.638 1.00 0.00 H new ATOM 0 HE1 TRP A 13 2.497 1.250 -8.018 1.00 0.00 H new ATOM 0 HE3 TRP A 13 1.888 -2.821 -4.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 2.721 -1.282 -9.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 2.220 -4.440 -6.383 1.00 0.00 H new ATOM 0 HH2 TRP A 13 2.631 -3.677 -8.685 1.00 0.00 H new ATOM 232 N ASN A 14 2.128 3.109 -2.386 1.00 0.00 N ATOM 233 CA ASN A 14 2.087 4.549 -2.604 1.00 0.00 C ATOM 234 C ASN A 14 3.473 5.163 -2.430 1.00 0.00 C ATOM 235 O ASN A 14 3.877 6.035 -3.199 1.00 0.00 O ATOM 236 CB ASN A 14 1.099 5.206 -1.637 1.00 0.00 C ATOM 237 CG ASN A 14 -0.254 5.455 -2.275 1.00 0.00 C ATOM 238 OD1 ASN A 14 -0.352 5.682 -3.482 1.00 0.00 O ATOM 239 ND2 ASN A 14 -1.306 5.416 -1.467 1.00 0.00 N ATOM 0 H ASN A 14 1.539 2.782 -1.620 1.00 0.00 H new ATOM 0 HA ASN A 14 1.755 4.728 -3.627 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.973 4.569 -0.762 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.512 6.152 -1.286 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.242 5.578 -1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.179 5.224 -0.473 1.00 0.00 H new ATOM 246 N LYS A 15 4.196 4.700 -1.417 1.00 0.00 N ATOM 247 CA LYS A 15 5.539 5.201 -1.143 1.00 0.00 C ATOM 248 C LYS A 15 6.452 4.988 -2.346 1.00 0.00 C ATOM 249 O LYS A 15 7.355 5.786 -2.601 1.00 0.00 O ATOM 250 CB LYS A 15 6.126 4.505 0.087 1.00 0.00 C ATOM 251 CG LYS A 15 5.467 4.920 1.392 1.00 0.00 C ATOM 252 CD LYS A 15 6.300 4.502 2.593 1.00 0.00 C ATOM 253 CE LYS A 15 5.969 5.338 3.819 1.00 0.00 C ATOM 254 NZ LYS A 15 6.718 4.881 5.022 1.00 0.00 N ATOM 0 H LYS A 15 3.875 3.978 -0.771 1.00 0.00 H new ATOM 0 HA LYS A 15 5.468 6.271 -0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.026 3.426 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.193 4.722 0.143 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.327 6.001 1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.477 4.470 1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.123 3.449 2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.359 4.605 2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.205 6.383 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.898 5.285 4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.464 5.477 5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.474 3.891 5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.740 4.956 4.844 1.00 0.00 H new ATOM 268 N TRP A 16 6.210 3.909 -3.082 1.00 0.00 N ATOM 269 CA TRP A 16 7.009 3.594 -4.260 1.00 0.00 C ATOM 270 C TRP A 16 6.816 4.651 -5.343 1.00 0.00 C ATOM 271 O TRP A 16 7.768 5.043 -6.019 1.00 0.00 O ATOM 272 CB TRP A 16 6.634 2.213 -4.801 1.00 0.00 C ATOM 273 CG TRP A 16 7.648 1.156 -4.488 1.00 0.00 C ATOM 274 CD1 TRP A 16 8.484 1.116 -3.410 1.00 0.00 C ATOM 275 CD2 TRP A 16 7.935 -0.014 -5.262 1.00 0.00 C ATOM 276 NE1 TRP A 16 9.273 -0.007 -3.465 1.00 0.00 N ATOM 277 CE2 TRP A 16 8.955 -0.717 -4.594 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.428 -0.536 -6.456 1.00 0.00 C ATOM 279 CZ2 TRP A 16 9.477 -1.913 -5.080 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.947 -1.723 -6.938 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.962 -2.401 -6.250 1.00 0.00 C ATOM 0 H TRP A 16 5.468 3.238 -2.884 1.00 0.00 H new ATOM 0 HA TRP A 16 8.059 3.587 -3.968 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.671 1.917 -4.385 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.508 2.276 -5.882 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.520 1.859 -2.627 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.980 -0.270 -2.778 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.645 -0.021 -6.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.260 -2.437 -4.552 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.564 -2.135 -7.860 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.346 -3.327 -6.651 1.00 0.00 H new ATOM 292 N ALA A 17 5.578 5.109 -5.501 1.00 0.00 N ATOM 293 CA ALA A 17 5.262 6.122 -6.500 1.00 0.00 C ATOM 294 C ALA A 17 5.970 7.434 -6.189 1.00 0.00 C ATOM 295 O ALA A 17 6.362 8.170 -7.096 1.00 0.00 O ATOM 296 CB ALA A 17 3.757 6.335 -6.577 1.00 0.00 C ATOM 0 H ALA A 17 4.779 4.795 -4.951 1.00 0.00 H new ATOM 0 HA ALA A 17 5.616 5.768 -7.468 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.535 7.094 -7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.271 5.399 -6.853 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.386 6.664 -5.606 1.00 0.00 H new ATOM 302 N LEU A 18 6.140 7.718 -4.904 1.00 0.00 N ATOM 303 CA LEU A 18 6.812 8.940 -4.476 1.00 0.00 C ATOM 304 C LEU A 18 8.305 8.840 -4.751 1.00 0.00 C ATOM 305 O LEU A 18 8.922 9.778 -5.254 1.00 0.00 O ATOM 306 CB LEU A 18 6.577 9.201 -2.982 1.00 0.00 C ATOM 307 CG LEU A 18 5.285 8.621 -2.406 1.00 0.00 C ATOM 308 CD1 LEU A 18 5.120 9.032 -0.950 1.00 0.00 C ATOM 309 CD2 LEU A 18 4.084 9.069 -3.226 1.00 0.00 C ATOM 0 H LEU A 18 5.823 7.121 -4.141 1.00 0.00 H new ATOM 0 HA LEU A 18 6.395 9.772 -5.043 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.419 8.792 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.577 10.278 -2.815 1.00 0.00 H new ATOM 0 HG LEU A 18 5.346 7.534 -2.453 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.195 8.611 -0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.965 8.661 -0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.082 10.119 -0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.174 8.646 -2.800 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.019 10.157 -3.212 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.197 8.726 -4.254 1.00 0.00 H new ATOM 321 N SER A 19 8.876 7.687 -4.420 1.00 0.00 N ATOM 322 CA SER A 19 10.298 7.449 -4.632 1.00 0.00 C ATOM 323 C SER A 19 10.609 7.300 -6.119 1.00 0.00 C ATOM 324 O SER A 19 11.717 7.603 -6.563 1.00 0.00 O ATOM 325 CB SER A 19 10.744 6.195 -3.877 1.00 0.00 C ATOM 326 OG SER A 19 12.149 6.022 -3.961 1.00 0.00 O ATOM 0 H SER A 19 8.375 6.902 -4.003 1.00 0.00 H new ATOM 0 HA SER A 19 10.847 8.310 -4.249 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.446 6.271 -2.831 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.241 5.320 -4.289 1.00 0.00 H new ATOM 0 HG SER A 19 12.409 5.215 -3.470 1.00 0.00 H new ATOM 332 N ARG A 20 9.627 6.832 -6.884 1.00 0.00 N ATOM 333 CA ARG A 20 9.802 6.644 -8.319 1.00 0.00 C ATOM 334 C ARG A 20 9.932 7.988 -9.031 1.00 0.00 C ATOM 335 O ARG A 20 9.335 8.982 -8.619 1.00 0.00 O ATOM 336 CB ARG A 20 8.626 5.858 -8.901 1.00 0.00 C ATOM 337 CG ARG A 20 8.947 5.170 -10.218 1.00 0.00 C ATOM 338 CD ARG A 20 7.843 5.378 -11.242 1.00 0.00 C ATOM 339 NE ARG A 20 6.540 4.949 -10.738 1.00 0.00 N ATOM 340 CZ ARG A 20 5.438 4.896 -11.483 1.00 0.00 C ATOM 341 NH1 ARG A 20 5.476 5.244 -12.763 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.295 4.494 -10.945 1.00 0.00 N ATOM 0 H ARG A 20 8.704 6.577 -6.534 1.00 0.00 H new ATOM 0 HA ARG A 20 10.720 6.078 -8.476 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.307 5.108 -8.177 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.785 6.535 -9.050 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.887 5.557 -10.612 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.089 4.103 -10.047 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.797 6.432 -11.516 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.081 4.823 -12.149 1.00 0.00 H new ATOM 0 HE ARG A 20 6.471 4.674 -9.758 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.353 5.554 -13.181 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.628 5.201 -13.329 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.261 4.226 -9.961 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.450 4.453 -11.515 1.00 0.00 H new