USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=2 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 77:sc= 1.23 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,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 -10.206 -5.413 4.101 1.00 0.00 N ATOM 38 CA LEU A 3 -10.233 -3.962 4.250 1.00 0.00 C ATOM 39 C LEU A 3 -8.959 -3.461 4.920 1.00 0.00 C ATOM 40 O LEU A 3 -8.449 -2.393 4.585 1.00 0.00 O ATOM 41 CB LEU A 3 -11.455 -3.529 5.063 1.00 0.00 C ATOM 42 CG LEU A 3 -11.580 -4.172 6.447 1.00 0.00 C ATOM 43 CD1 LEU A 3 -12.122 -3.170 7.455 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.471 -5.404 6.385 1.00 0.00 C ATOM 0 HA LEU A 3 -10.297 -3.523 3.254 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.425 -2.446 5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.353 -3.761 4.490 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.587 -4.483 6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.204 -3.645 8.433 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.445 -2.318 7.521 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.106 -2.828 7.135 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.548 -5.848 7.378 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.464 -5.118 6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.040 -6.130 5.696 1.00 0.00 H new ATOM 56 N ASP A 4 -8.445 -4.243 5.864 1.00 0.00 N ATOM 57 CA ASP A 4 -7.226 -3.877 6.573 1.00 0.00 C ATOM 58 C ASP A 4 -6.031 -3.919 5.632 1.00 0.00 C ATOM 59 O ASP A 4 -5.103 -3.119 5.750 1.00 0.00 O ATOM 60 CB ASP A 4 -6.993 -4.819 7.756 1.00 0.00 C ATOM 61 CG ASP A 4 -8.074 -4.699 8.812 1.00 0.00 C ATOM 62 OD1 ASP A 4 -9.083 -5.429 8.716 1.00 0.00 O ATOM 63 OD2 ASP A 4 -7.911 -3.875 9.736 1.00 0.00 O ATOM 0 H ASP A 4 -8.853 -5.132 6.154 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.341 -2.861 6.950 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.953 -5.847 7.396 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.024 -4.601 8.205 1.00 0.00 H new ATOM 68 N VAL A 5 -6.065 -4.857 4.690 1.00 0.00 N ATOM 69 CA VAL A 5 -4.990 -5.003 3.719 1.00 0.00 C ATOM 70 C VAL A 5 -5.154 -3.998 2.585 1.00 0.00 C ATOM 71 O VAL A 5 -4.172 -3.484 2.049 1.00 0.00 O ATOM 72 CB VAL A 5 -4.948 -6.426 3.134 1.00 0.00 C ATOM 73 CG1 VAL A 5 -3.742 -6.596 2.221 1.00 0.00 C ATOM 74 CG2 VAL A 5 -4.931 -7.459 4.250 1.00 0.00 C ATOM 0 H VAL A 5 -6.826 -5.527 4.580 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.053 -4.814 4.242 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.848 -6.581 2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.731 -7.609 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.802 -5.880 1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.828 -6.421 2.789 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -4.901 -8.460 3.819 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.050 -7.306 4.874 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.829 -7.352 4.858 1.00 0.00 H new ATOM 84 N ALA A 6 -6.404 -3.716 2.234 1.00 0.00 N ATOM 85 CA ALA A 6 -6.701 -2.763 1.172 1.00 0.00 C ATOM 86 C ALA A 6 -6.153 -1.386 1.523 1.00 0.00 C ATOM 87 O ALA A 6 -5.737 -0.629 0.648 1.00 0.00 O ATOM 88 CB ALA A 6 -8.199 -2.695 0.925 1.00 0.00 C ATOM 0 H ALA A 6 -7.227 -4.133 2.669 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.216 -3.102 0.257 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.404 -1.979 0.129 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.564 -3.679 0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.704 -2.378 1.837 1.00 0.00 H new ATOM 94 N SER A 7 -6.149 -1.074 2.817 1.00 0.00 N ATOM 95 CA SER A 7 -5.645 0.209 3.289 1.00 0.00 C ATOM 96 C SER A 7 -4.124 0.187 3.371 1.00 0.00 C ATOM 97 O SER A 7 -3.458 1.151 2.991 1.00 0.00 O ATOM 98 CB SER A 7 -6.238 0.544 4.659 1.00 0.00 C ATOM 99 OG SER A 7 -7.595 0.143 4.740 1.00 0.00 O ATOM 0 H SER A 7 -6.489 -1.692 3.554 1.00 0.00 H new ATOM 0 HA SER A 7 -5.946 0.978 2.578 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.662 0.047 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.161 1.616 4.840 1.00 0.00 H new ATOM 0 HG SER A 7 -7.642 -0.828 4.864 1.00 0.00 H new ATOM 105 N GLU A 8 -3.577 -0.923 3.860 1.00 0.00 N ATOM 106 CA GLU A 8 -2.132 -1.069 3.979 1.00 0.00 C ATOM 107 C GLU A 8 -1.484 -1.060 2.600 1.00 0.00 C ATOM 108 O GLU A 8 -0.419 -0.474 2.406 1.00 0.00 O ATOM 109 CB GLU A 8 -1.785 -2.366 4.714 1.00 0.00 C ATOM 110 CG GLU A 8 -0.291 -2.610 4.846 1.00 0.00 C ATOM 111 CD GLU A 8 0.034 -4.041 5.230 1.00 0.00 C ATOM 112 OE1 GLU A 8 -0.599 -4.561 6.172 1.00 0.00 O ATOM 113 OE2 GLU A 8 0.922 -4.641 4.588 1.00 0.00 O ATOM 0 H GLU A 8 -4.112 -1.731 4.179 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.746 -0.227 4.554 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.230 -2.340 5.709 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.236 -3.205 4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.197 -2.371 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.119 -1.934 5.596 1.00 0.00 H new ATOM 120 N PHE A 9 -2.141 -1.708 1.642 1.00 0.00 N ATOM 121 CA PHE A 9 -1.635 -1.767 0.278 1.00 0.00 C ATOM 122 C PHE A 9 -1.575 -0.370 -0.328 1.00 0.00 C ATOM 123 O PHE A 9 -0.708 -0.075 -1.150 1.00 0.00 O ATOM 124 CB PHE A 9 -2.519 -2.674 -0.579 1.00 0.00 C ATOM 125 CG PHE A 9 -2.056 -4.102 -0.617 1.00 0.00 C ATOM 126 CD1 PHE A 9 -1.717 -4.764 0.552 1.00 0.00 C ATOM 127 CD2 PHE A 9 -1.961 -4.781 -1.820 1.00 0.00 C ATOM 128 CE1 PHE A 9 -1.290 -6.079 0.521 1.00 0.00 C ATOM 129 CE2 PHE A 9 -1.534 -6.096 -1.858 1.00 0.00 C ATOM 130 CZ PHE A 9 -1.199 -6.745 -0.686 1.00 0.00 C ATOM 0 H PHE A 9 -3.024 -2.198 1.787 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.627 -2.181 0.302 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.539 -2.641 -0.195 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.548 -2.283 -1.596 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.787 -4.247 1.498 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.223 -4.278 -2.739 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.028 -6.584 1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.463 -6.614 -2.803 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.866 -7.772 -0.713 1.00 0.00 H new ATOM 140 N ARG A 10 -2.501 0.489 0.089 1.00 0.00 N ATOM 141 CA ARG A 10 -2.549 1.858 -0.408 1.00 0.00 C ATOM 142 C ARG A 10 -1.337 2.643 0.080 1.00 0.00 C ATOM 143 O ARG A 10 -0.754 3.431 -0.664 1.00 0.00 O ATOM 144 CB ARG A 10 -3.837 2.546 0.050 1.00 0.00 C ATOM 145 CG ARG A 10 -4.026 3.936 -0.537 1.00 0.00 C ATOM 146 CD ARG A 10 -4.506 4.926 0.513 1.00 0.00 C ATOM 147 NE ARG A 10 -3.501 5.157 1.548 1.00 0.00 N ATOM 148 CZ ARG A 10 -3.506 6.206 2.365 1.00 0.00 C ATOM 149 NH1 ARG A 10 -4.460 7.124 2.272 1.00 0.00 N ATOM 150 NH2 ARG A 10 -2.554 6.340 3.280 1.00 0.00 N ATOM 0 H ARG A 10 -3.226 0.261 0.769 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.534 1.830 -1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.689 1.925 -0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.834 2.617 1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.084 4.283 -0.962 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.747 3.892 -1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.755 5.872 0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.421 4.552 0.973 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.751 4.473 1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.195 7.027 1.571 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.459 7.927 2.902 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.818 5.638 3.357 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.558 7.145 3.906 1.00 0.00 H new ATOM 164 N LYS A 11 -0.959 2.414 1.333 1.00 0.00 N ATOM 165 CA LYS A 11 0.189 3.092 1.921 1.00 0.00 C ATOM 166 C LYS A 11 1.476 2.651 1.233 1.00 0.00 C ATOM 167 O LYS A 11 2.382 3.454 1.013 1.00 0.00 O ATOM 168 CB LYS A 11 0.267 2.801 3.422 1.00 0.00 C ATOM 169 CG LYS A 11 0.458 4.048 4.273 1.00 0.00 C ATOM 170 CD LYS A 11 1.623 3.896 5.239 1.00 0.00 C ATOM 171 CE LYS A 11 1.142 3.605 6.651 1.00 0.00 C ATOM 172 NZ LYS A 11 1.967 4.305 7.674 1.00 0.00 N ATOM 0 H LYS A 11 -1.432 1.764 1.961 1.00 0.00 H new ATOM 0 HA LYS A 11 0.067 4.166 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.646 2.294 3.734 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.092 2.114 3.608 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.632 4.907 3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.455 4.250 4.833 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.274 3.089 4.902 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.220 4.808 5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.101 3.913 6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.175 2.531 6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.607 4.081 8.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.956 3.992 7.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.916 5.332 7.518 1.00 0.00 H new ATOM 186 N LYS A 12 1.542 1.370 0.888 1.00 0.00 N ATOM 187 CA LYS A 12 2.710 0.818 0.216 1.00 0.00 C ATOM 188 C LYS A 12 2.841 1.398 -1.187 1.00 0.00 C ATOM 189 O LYS A 12 3.947 1.635 -1.672 1.00 0.00 O ATOM 190 CB LYS A 12 2.609 -0.707 0.144 1.00 0.00 C ATOM 191 CG LYS A 12 2.978 -1.403 1.443 1.00 0.00 C ATOM 192 CD LYS A 12 4.463 -1.714 1.504 1.00 0.00 C ATOM 193 CE LYS A 12 4.812 -2.528 2.739 1.00 0.00 C ATOM 194 NZ LYS A 12 5.147 -1.658 3.901 1.00 0.00 N ATOM 0 H LYS A 12 0.798 0.694 1.063 1.00 0.00 H new ATOM 0 HA LYS A 12 3.597 1.087 0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.591 -0.983 -0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.262 -1.069 -0.650 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.702 -0.771 2.287 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.407 -2.327 1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.758 -2.263 0.610 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.031 -0.784 1.508 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.972 -3.173 2.998 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.657 -3.179 2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.379 -2.251 4.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.964 -1.061 3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.332 -1.054 4.129 1.00 0.00 H new ATOM 208 N TRP A 13 1.701 1.626 -1.830 1.00 0.00 N ATOM 209 CA TRP A 13 1.682 2.183 -3.177 1.00 0.00 C ATOM 210 C TRP A 13 2.160 3.631 -3.169 1.00 0.00 C ATOM 211 O TRP A 13 2.857 4.070 -4.084 1.00 0.00 O ATOM 212 CB TRP A 13 0.272 2.099 -3.767 1.00 0.00 C ATOM 213 CG TRP A 13 0.253 1.711 -5.213 1.00 0.00 C ATOM 214 CD1 TRP A 13 0.649 2.476 -6.273 1.00 0.00 C ATOM 215 CD2 TRP A 13 -0.183 0.462 -5.760 1.00 0.00 C ATOM 216 NE1 TRP A 13 0.485 1.779 -7.445 1.00 0.00 N ATOM 217 CE2 TRP A 13 -0.025 0.540 -7.157 1.00 0.00 C ATOM 218 CE3 TRP A 13 -0.693 -0.716 -5.206 1.00 0.00 C ATOM 219 CZ2 TRP A 13 -0.357 -0.514 -8.005 1.00 0.00 C ATOM 220 CZ3 TRP A 13 -1.022 -1.761 -6.047 1.00 0.00 C ATOM 221 CH2 TRP A 13 -0.854 -1.655 -7.434 1.00 0.00 C ATOM 0 H TRP A 13 0.778 1.434 -1.440 1.00 0.00 H new ATOM 0 HA TRP A 13 2.361 1.598 -3.798 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.310 1.375 -3.197 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.220 3.065 -3.651 1.00 0.00 H new ATOM 0 HD1 TRP A 13 1.035 3.482 -6.200 1.00 0.00 H new ATOM 0 HE1 TRP A 13 0.707 2.127 -8.378 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.827 -0.807 -4.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -0.227 -0.434 -9.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -1.415 -2.676 -5.628 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.122 -2.490 -8.065 1.00 0.00 H new ATOM 232 N ASN A 14 1.786 4.368 -2.127 1.00 0.00 N ATOM 233 CA ASN A 14 2.182 5.765 -2.000 1.00 0.00 C ATOM 234 C ASN A 14 3.702 5.885 -1.946 1.00 0.00 C ATOM 235 O ASN A 14 4.303 6.633 -2.717 1.00 0.00 O ATOM 236 CB ASN A 14 1.560 6.381 -0.744 1.00 0.00 C ATOM 237 CG ASN A 14 0.482 7.396 -1.073 1.00 0.00 C ATOM 238 OD1 ASN A 14 0.768 8.482 -1.576 1.00 0.00 O ATOM 239 ND2 ASN A 14 -0.767 7.045 -0.788 1.00 0.00 N ATOM 0 H ASN A 14 1.210 4.021 -1.360 1.00 0.00 H new ATOM 0 HA ASN A 14 1.820 6.308 -2.873 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.134 5.590 -0.127 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.340 6.861 -0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.535 7.687 -0.986 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.958 6.134 -0.371 1.00 0.00 H new ATOM 246 N LYS A 15 4.315 5.140 -1.032 1.00 0.00 N ATOM 247 CA LYS A 15 5.765 5.157 -0.880 1.00 0.00 C ATOM 248 C LYS A 15 6.447 4.689 -2.161 1.00 0.00 C ATOM 249 O LYS A 15 7.531 5.159 -2.506 1.00 0.00 O ATOM 250 CB LYS A 15 6.184 4.264 0.291 1.00 0.00 C ATOM 251 CG LYS A 15 7.452 4.729 0.988 1.00 0.00 C ATOM 252 CD LYS A 15 7.140 5.459 2.285 1.00 0.00 C ATOM 253 CE LYS A 15 6.709 6.894 2.027 1.00 0.00 C ATOM 254 NZ LYS A 15 6.945 7.767 3.209 1.00 0.00 N ATOM 0 H LYS A 15 3.830 4.517 -0.386 1.00 0.00 H new ATOM 0 HA LYS A 15 6.076 6.182 -0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.372 4.228 1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.332 3.247 -0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.089 3.870 1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.012 5.388 0.324 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.350 4.931 2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.020 5.452 2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.255 7.288 1.170 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.651 6.914 1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.638 8.736 2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.404 7.406 4.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.959 7.769 3.442 1.00 0.00 H new ATOM 268 N TRP A 16 5.803 3.762 -2.862 1.00 0.00 N ATOM 269 CA TRP A 16 6.346 3.232 -4.107 1.00 0.00 C ATOM 270 C TRP A 16 6.403 4.318 -5.176 1.00 0.00 C ATOM 271 O TRP A 16 7.341 4.373 -5.970 1.00 0.00 O ATOM 272 CB TRP A 16 5.498 2.056 -4.597 1.00 0.00 C ATOM 273 CG TRP A 16 6.135 0.721 -4.354 1.00 0.00 C ATOM 274 CD1 TRP A 16 6.186 -0.333 -5.220 1.00 0.00 C ATOM 275 CD2 TRP A 16 6.812 0.297 -3.165 1.00 0.00 C ATOM 276 NE1 TRP A 16 6.852 -1.386 -4.643 1.00 0.00 N ATOM 277 CE2 TRP A 16 7.247 -1.024 -3.381 1.00 0.00 C ATOM 278 CE3 TRP A 16 7.093 0.907 -1.939 1.00 0.00 C ATOM 279 CZ2 TRP A 16 7.947 -1.745 -2.417 1.00 0.00 C ATOM 280 CZ3 TRP A 16 7.788 0.190 -0.982 1.00 0.00 C ATOM 281 CH2 TRP A 16 8.208 -1.123 -1.227 1.00 0.00 C ATOM 0 H TRP A 16 4.905 3.362 -2.589 1.00 0.00 H new ATOM 0 HA TRP A 16 7.360 2.881 -3.916 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.529 2.084 -4.099 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.311 2.172 -5.665 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.764 -0.338 -6.214 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.025 -2.290 -5.082 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.773 1.920 -1.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.272 -2.758 -2.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.010 0.650 -0.031 1.00 0.00 H new ATOM 0 HH2 TRP A 16 8.750 -1.656 -0.460 1.00 0.00 H new ATOM 292 N ALA A 17 5.393 5.183 -5.189 1.00 0.00 N ATOM 293 CA ALA A 17 5.330 6.270 -6.158 1.00 0.00 C ATOM 294 C ALA A 17 6.463 7.263 -5.934 1.00 0.00 C ATOM 295 O ALA A 17 6.983 7.853 -6.881 1.00 0.00 O ATOM 296 CB ALA A 17 3.983 6.972 -6.078 1.00 0.00 C ATOM 0 H ALA A 17 4.608 5.151 -4.539 1.00 0.00 H new ATOM 0 HA ALA A 17 5.444 5.846 -7.156 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.951 7.781 -6.807 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.187 6.258 -6.292 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.844 7.380 -5.077 1.00 0.00 H new ATOM 302 N LEU A 18 6.845 7.437 -4.673 1.00 0.00 N ATOM 303 CA LEU A 18 7.925 8.354 -4.323 1.00 0.00 C ATOM 304 C LEU A 18 9.268 7.761 -4.728 1.00 0.00 C ATOM 305 O LEU A 18 10.114 8.443 -5.304 1.00 0.00 O ATOM 306 CB LEU A 18 7.921 8.651 -2.819 1.00 0.00 C ATOM 307 CG LEU A 18 6.560 8.533 -2.129 1.00 0.00 C ATOM 308 CD1 LEU A 18 6.645 9.021 -0.692 1.00 0.00 C ATOM 309 CD2 LEU A 18 5.501 9.311 -2.897 1.00 0.00 C ATOM 0 H LEU A 18 6.424 6.957 -3.878 1.00 0.00 H new ATOM 0 HA LEU A 18 7.767 9.288 -4.862 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.617 7.970 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.301 9.661 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 18 6.272 7.482 -2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.668 8.929 -0.218 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.371 8.419 -0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.957 10.065 -0.680 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.540 9.215 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.784 10.363 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.419 8.913 -3.909 1.00 0.00 H new ATOM 321 N SER A 19 9.449 6.481 -4.423 1.00 0.00 N ATOM 322 CA SER A 19 10.684 5.782 -4.756 1.00 0.00 C ATOM 323 C SER A 19 10.735 5.445 -6.244 1.00 0.00 C ATOM 324 O SER A 19 11.814 5.273 -6.813 1.00 0.00 O ATOM 325 CB SER A 19 10.810 4.503 -3.927 1.00 0.00 C ATOM 326 OG SER A 19 11.063 4.800 -2.564 1.00 0.00 O ATOM 0 H SER A 19 8.755 5.906 -3.945 1.00 0.00 H new ATOM 0 HA SER A 19 11.520 6.442 -4.523 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.893 3.920 -4.011 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.617 3.887 -4.324 1.00 0.00 H new ATOM 0 HG SER A 19 11.138 3.965 -2.056 1.00 0.00 H new ATOM 332 N ARG A 20 9.565 5.353 -6.870 1.00 0.00 N ATOM 333 CA ARG A 20 9.481 5.036 -8.292 1.00 0.00 C ATOM 334 C ARG A 20 10.239 6.066 -9.125 1.00 0.00 C ATOM 335 O ARG A 20 9.669 7.061 -9.572 1.00 0.00 O ATOM 336 CB ARG A 20 8.018 4.976 -8.736 1.00 0.00 C ATOM 337 CG ARG A 20 7.520 3.564 -9.004 1.00 0.00 C ATOM 338 CD ARG A 20 7.544 3.236 -10.489 1.00 0.00 C ATOM 339 NE ARG A 20 6.343 2.517 -10.909 1.00 0.00 N ATOM 340 CZ ARG A 20 6.073 2.201 -12.174 1.00 0.00 C ATOM 341 NH1 ARG A 20 6.913 2.539 -13.144 1.00 0.00 N ATOM 342 NH2 ARG A 20 4.959 1.547 -12.470 1.00 0.00 N ATOM 0 H ARG A 20 8.663 5.493 -6.415 1.00 0.00 H new ATOM 0 HA ARG A 20 9.941 4.060 -8.450 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.395 5.432 -7.967 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.897 5.573 -9.640 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.140 2.850 -8.463 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.504 3.457 -8.623 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.634 4.158 -11.063 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.424 2.634 -10.713 1.00 0.00 H new ATOM 0 HE ARG A 20 5.673 2.241 -10.191 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.771 3.044 -12.923 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.700 2.294 -14.111 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.309 1.286 -11.729 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.752 1.305 -13.439 1.00 0.00 H new