USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 1 ALA N :NH3+ -169:sc= -0.0434 (180deg=-0.24) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 81:sc= 0.0855 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 17 ASN : amide:sc= -0.0249 K(o=-0.025,f=-0.59) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.027 8.621 10.395 1.00 0.00 N ATOM 2 CA ALA A 1 -9.745 7.329 10.241 1.00 0.00 C ATOM 3 C ALA A 1 -9.624 6.802 8.815 1.00 0.00 C ATOM 4 O ALA A 1 -9.638 5.592 8.586 1.00 0.00 O ATOM 5 CB ALA A 1 -11.209 7.491 10.621 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.964 8.865 11.404 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.069 8.535 9.999 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.545 9.368 9.890 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.284 6.603 10.911 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.723 6.537 10.504 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.282 7.817 11.659 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.673 8.235 9.974 1.00 0.00 H new ATOM 13 N LYS A 2 -9.504 7.717 7.859 1.00 0.00 N ATOM 14 CA LYS A 2 -9.380 7.344 6.455 1.00 0.00 C ATOM 15 C LYS A 2 -7.913 7.209 6.055 1.00 0.00 C ATOM 16 O LYS A 2 -7.477 7.768 5.048 1.00 0.00 O ATOM 17 CB LYS A 2 -10.072 8.381 5.567 1.00 0.00 C ATOM 18 CG LYS A 2 -10.727 7.782 4.331 1.00 0.00 C ATOM 19 CD LYS A 2 -12.211 8.106 4.271 1.00 0.00 C ATOM 20 CE LYS A 2 -12.914 7.300 3.191 1.00 0.00 C ATOM 21 NZ LYS A 2 -14.348 7.065 3.517 1.00 0.00 N ATOM 0 H LYS A 2 -9.490 8.722 8.031 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.865 6.378 6.317 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.829 8.902 6.153 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.341 9.127 5.256 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.234 8.163 3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.590 6.701 4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.669 7.898 5.238 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.345 9.170 4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.840 7.826 2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.409 6.342 3.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.791 6.512 2.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.419 6.540 4.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.837 7.978 3.611 1.00 0.00 H new ATOM 35 N LYS A 3 -7.156 6.461 6.851 1.00 0.00 N ATOM 36 CA LYS A 3 -5.738 6.250 6.582 1.00 0.00 C ATOM 37 C LYS A 3 -5.434 4.780 6.344 1.00 0.00 C ATOM 38 O LYS A 3 -4.272 4.374 6.355 1.00 0.00 O ATOM 39 CB LYS A 3 -4.887 6.784 7.735 1.00 0.00 C ATOM 40 CG LYS A 3 -5.425 6.420 9.110 1.00 0.00 C ATOM 41 CD LYS A 3 -5.291 4.930 9.384 1.00 0.00 C ATOM 42 CE LYS A 3 -4.875 4.664 10.821 1.00 0.00 C ATOM 43 NZ LYS A 3 -5.270 3.301 11.272 1.00 0.00 N ATOM 0 H LYS A 3 -7.501 5.991 7.688 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.488 6.799 5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.873 6.396 7.637 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.822 7.869 7.655 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.886 6.981 9.873 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.473 6.711 9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.241 4.435 9.181 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.555 4.499 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.795 4.778 10.913 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.330 5.408 11.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.968 3.160 12.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.303 3.200 11.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.815 2.589 10.665 1.00 0.00 H new ATOM 57 N VAL A 4 -6.471 3.985 6.069 1.00 0.00 N ATOM 58 CA VAL A 4 -6.264 2.575 5.765 1.00 0.00 C ATOM 59 C VAL A 4 -5.318 2.470 4.577 1.00 0.00 C ATOM 60 O VAL A 4 -4.698 1.435 4.333 1.00 0.00 O ATOM 61 CB VAL A 4 -7.588 1.853 5.444 1.00 0.00 C ATOM 62 CG1 VAL A 4 -8.278 2.502 4.253 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.342 0.374 5.186 1.00 0.00 C ATOM 0 H VAL A 4 -7.444 4.290 6.051 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.837 2.090 6.643 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.246 1.943 6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -9.210 1.978 4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.492 3.546 4.481 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.626 2.447 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.288 -0.118 4.961 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.664 0.260 4.340 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.898 -0.081 6.071 1.00 0.00 H new ATOM 73 N PHE A 5 -5.205 3.591 3.865 1.00 0.00 N ATOM 74 CA PHE A 5 -4.333 3.726 2.714 1.00 0.00 C ATOM 75 C PHE A 5 -2.990 3.060 2.960 1.00 0.00 C ATOM 76 O PHE A 5 -2.355 2.548 2.040 1.00 0.00 O ATOM 77 CB PHE A 5 -4.130 5.213 2.430 1.00 0.00 C ATOM 78 CG PHE A 5 -3.544 5.501 1.077 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.181 5.381 0.858 1.00 0.00 C ATOM 80 CD2 PHE A 5 -4.357 5.891 0.025 1.00 0.00 C ATOM 81 CE1 PHE A 5 -1.640 5.645 -0.386 1.00 0.00 C ATOM 82 CE2 PHE A 5 -3.821 6.157 -1.221 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.460 6.034 -1.427 1.00 0.00 C ATOM 0 H PHE A 5 -5.728 4.440 4.081 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.795 3.234 1.858 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.089 5.723 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.477 5.633 3.195 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.534 5.078 1.668 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.421 5.988 0.180 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.576 5.547 -0.544 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.465 6.461 -2.033 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.039 6.242 -2.400 1.00 0.00 H new ATOM 93 N LYS A 6 -2.574 3.071 4.213 1.00 0.00 N ATOM 94 CA LYS A 6 -1.310 2.465 4.606 1.00 0.00 C ATOM 95 C LYS A 6 -1.325 0.977 4.290 1.00 0.00 C ATOM 96 O LYS A 6 -0.392 0.453 3.682 1.00 0.00 O ATOM 97 CB LYS A 6 -1.046 2.692 6.097 1.00 0.00 C ATOM 98 CG LYS A 6 0.204 3.512 6.374 1.00 0.00 C ATOM 99 CD LYS A 6 0.025 4.410 7.587 1.00 0.00 C ATOM 100 CE LYS A 6 1.141 5.438 7.688 1.00 0.00 C ATOM 101 NZ LYS A 6 2.423 4.825 8.131 1.00 0.00 N ATOM 0 H LYS A 6 -3.094 3.495 4.981 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.506 2.936 4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.906 3.196 6.538 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.954 1.726 6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.050 2.844 6.537 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.442 4.121 5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.936 4.920 7.525 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.006 3.802 8.492 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.283 5.916 6.719 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.851 6.220 8.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.158 5.559 8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.295 4.391 9.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.713 4.096 7.448 1.00 0.00 H new ATOM 115 N ARG A 7 -2.400 0.302 4.686 1.00 0.00 N ATOM 116 CA ARG A 7 -2.534 -1.121 4.416 1.00 0.00 C ATOM 117 C ARG A 7 -2.562 -1.351 2.913 1.00 0.00 C ATOM 118 O ARG A 7 -1.929 -2.273 2.400 1.00 0.00 O ATOM 119 CB ARG A 7 -3.803 -1.678 5.061 1.00 0.00 C ATOM 120 CG ARG A 7 -3.533 -2.734 6.121 1.00 0.00 C ATOM 121 CD ARG A 7 -4.789 -3.524 6.458 1.00 0.00 C ATOM 122 NE ARG A 7 -4.614 -4.955 6.221 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.984 -5.774 7.060 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.465 -5.308 8.189 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.873 -7.063 6.769 1.00 0.00 N ATOM 0 H ARG A 7 -3.184 0.716 5.191 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.680 -1.644 4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.362 -0.858 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.437 -2.108 4.285 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.758 -3.415 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.151 -2.256 7.023 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.052 -3.359 7.503 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.621 -3.156 5.858 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.997 -5.350 5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.548 -4.317 8.418 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.983 -5.940 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.270 -7.426 5.903 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.390 -7.691 7.412 1.00 0.00 H new ATOM 139 N LEU A 8 -3.286 -0.485 2.210 1.00 0.00 N ATOM 140 CA LEU A 8 -3.377 -0.573 0.762 1.00 0.00 C ATOM 141 C LEU A 8 -2.007 -0.316 0.153 1.00 0.00 C ATOM 142 O LEU A 8 -1.581 -1.018 -0.764 1.00 0.00 O ATOM 143 CB LEU A 8 -4.392 0.436 0.222 1.00 0.00 C ATOM 144 CG LEU A 8 -5.859 0.062 0.442 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.754 1.276 0.248 1.00 0.00 C ATOM 146 CD2 LEU A 8 -6.268 -1.061 -0.499 1.00 0.00 C ATOM 0 H LEU A 8 -3.816 0.283 2.621 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.714 -1.573 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.205 1.402 0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.222 0.562 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.976 -0.289 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.794 0.991 0.408 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.476 2.051 0.962 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.635 1.658 -0.766 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.314 -1.315 -0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.136 -0.737 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.647 -1.937 -0.312 1.00 0.00 H new ATOM 158 N GLU A 9 -1.311 0.684 0.688 1.00 0.00 N ATOM 159 CA GLU A 9 0.022 1.015 0.210 1.00 0.00 C ATOM 160 C GLU A 9 0.970 -0.153 0.451 1.00 0.00 C ATOM 161 O GLU A 9 1.957 -0.323 -0.265 1.00 0.00 O ATOM 162 CB GLU A 9 0.545 2.272 0.909 1.00 0.00 C ATOM 163 CG GLU A 9 1.821 2.825 0.295 1.00 0.00 C ATOM 164 CD GLU A 9 2.138 4.228 0.774 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.738 4.364 1.862 1.00 0.00 O ATOM 166 OE2 GLU A 9 1.786 5.192 0.062 1.00 0.00 O ATOM 0 H GLU A 9 -1.648 1.274 1.448 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.032 1.211 -0.861 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.226 3.042 0.878 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.726 2.044 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.653 2.165 0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.725 2.829 -0.791 1.00 0.00 H new ATOM 173 N LYS A 10 0.658 -0.966 1.460 1.00 0.00 N ATOM 174 CA LYS A 10 1.479 -2.125 1.782 1.00 0.00 C ATOM 175 C LYS A 10 1.342 -3.186 0.697 1.00 0.00 C ATOM 176 O LYS A 10 2.321 -3.825 0.309 1.00 0.00 O ATOM 177 CB LYS A 10 1.075 -2.705 3.139 1.00 0.00 C ATOM 178 CG LYS A 10 2.257 -3.126 3.998 1.00 0.00 C ATOM 179 CD LYS A 10 2.763 -1.975 4.853 1.00 0.00 C ATOM 180 CE LYS A 10 4.282 -1.913 4.862 1.00 0.00 C ATOM 181 NZ LYS A 10 4.806 -0.984 3.824 1.00 0.00 N ATOM 0 H LYS A 10 -0.154 -0.841 2.064 1.00 0.00 H new ATOM 0 HA LYS A 10 2.520 -1.808 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.488 -1.964 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.428 -3.567 2.978 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.964 -3.956 4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.062 -3.487 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.362 -1.035 4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.396 -2.090 5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.626 -1.591 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.687 -2.911 4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.845 -0.970 3.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.499 -1.305 2.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.440 -0.026 3.999 1.00 0.00 H new ATOM 195 N SER A 11 0.119 -3.364 0.206 1.00 0.00 N ATOM 196 CA SER A 11 -0.150 -4.341 -0.841 1.00 0.00 C ATOM 197 C SER A 11 0.456 -3.893 -2.167 1.00 0.00 C ATOM 198 O SER A 11 0.966 -4.710 -2.935 1.00 0.00 O ATOM 199 CB SER A 11 -1.658 -4.549 -0.999 1.00 0.00 C ATOM 200 OG SER A 11 -2.266 -4.843 0.246 1.00 0.00 O ATOM 0 H SER A 11 -0.701 -2.843 0.517 1.00 0.00 H new ATOM 0 HA SER A 11 0.310 -5.286 -0.551 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.109 -3.653 -1.425 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.844 -5.363 -1.699 1.00 0.00 H new ATOM 0 HG SER A 11 -3.229 -4.970 0.118 1.00 0.00 H new ATOM 206 N PHE A 12 0.398 -2.591 -2.430 1.00 0.00 N ATOM 207 CA PHE A 12 0.943 -2.035 -3.663 1.00 0.00 C ATOM 208 C PHE A 12 2.451 -1.829 -3.549 1.00 0.00 C ATOM 209 O PHE A 12 3.161 -1.807 -4.554 1.00 0.00 O ATOM 210 CB PHE A 12 0.260 -0.707 -3.996 1.00 0.00 C ATOM 211 CG PHE A 12 0.072 -0.481 -5.469 1.00 0.00 C ATOM 212 CD1 PHE A 12 -1.078 -0.915 -6.109 1.00 0.00 C ATOM 213 CD2 PHE A 12 1.046 0.164 -6.214 1.00 0.00 C ATOM 214 CE1 PHE A 12 -1.253 -0.709 -7.464 1.00 0.00 C ATOM 215 CE2 PHE A 12 0.876 0.373 -7.570 1.00 0.00 C ATOM 216 CZ PHE A 12 -0.275 -0.064 -8.196 1.00 0.00 C ATOM 0 H PHE A 12 -0.021 -1.902 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 12 0.751 -2.746 -4.467 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.713 -0.675 -3.505 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.852 0.110 -3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.846 -1.420 -5.542 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.948 0.507 -5.730 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.154 -1.052 -7.951 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.643 0.878 -8.139 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.410 0.098 -9.255 1.00 0.00 H new ATOM 226 N SER A 13 2.934 -1.677 -2.318 1.00 0.00 N ATOM 227 CA SER A 13 4.357 -1.472 -2.073 1.00 0.00 C ATOM 228 C SER A 13 5.188 -2.584 -2.708 1.00 0.00 C ATOM 229 O SER A 13 6.281 -2.340 -3.221 1.00 0.00 O ATOM 230 CB SER A 13 4.631 -1.407 -0.569 1.00 0.00 C ATOM 231 OG SER A 13 4.906 -0.079 -0.157 1.00 0.00 O ATOM 0 H SER A 13 2.360 -1.692 -1.475 1.00 0.00 H new ATOM 0 HA SER A 13 4.646 -0.525 -2.530 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.769 -1.789 -0.022 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.476 -2.050 -0.322 1.00 0.00 H new ATOM 0 HG SER A 13 4.064 0.412 -0.051 1.00 0.00 H new ATOM 237 N LYS A 14 4.664 -3.805 -2.670 1.00 0.00 N ATOM 238 CA LYS A 14 5.360 -4.951 -3.242 1.00 0.00 C ATOM 239 C LYS A 14 5.590 -4.756 -4.737 1.00 0.00 C ATOM 240 O LYS A 14 6.615 -5.172 -5.277 1.00 0.00 O ATOM 241 CB LYS A 14 4.562 -6.234 -3.000 1.00 0.00 C ATOM 242 CG LYS A 14 5.253 -7.486 -3.518 1.00 0.00 C ATOM 243 CD LYS A 14 5.257 -8.596 -2.478 1.00 0.00 C ATOM 244 CE LYS A 14 6.574 -9.354 -2.478 1.00 0.00 C ATOM 245 NZ LYS A 14 6.487 -10.619 -3.258 1.00 0.00 N ATOM 0 H LYS A 14 3.761 -4.026 -2.250 1.00 0.00 H new ATOM 0 HA LYS A 14 6.329 -5.037 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.382 -6.344 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.587 -6.142 -3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.749 -7.834 -4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.279 -7.246 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.081 -8.171 -1.490 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.438 -9.287 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.357 -8.722 -2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.863 -9.580 -1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.406 -11.106 -3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.758 -11.234 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.236 -10.402 -4.244 1.00 0.00 H new ATOM 259 N ILE A 15 4.630 -4.120 -5.401 1.00 0.00 N ATOM 260 CA ILE A 15 4.728 -3.869 -6.833 1.00 0.00 C ATOM 261 C ILE A 15 5.812 -2.840 -7.137 1.00 0.00 C ATOM 262 O ILE A 15 6.466 -2.902 -8.178 1.00 0.00 O ATOM 263 CB ILE A 15 3.387 -3.373 -7.404 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.248 -4.300 -6.965 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.458 -3.278 -8.923 1.00 0.00 C ATOM 266 CD1 ILE A 15 2.174 -5.596 -7.745 1.00 0.00 C ATOM 0 H ILE A 15 3.775 -3.769 -4.969 1.00 0.00 H new ATOM 0 HA ILE A 15 4.989 -4.815 -7.307 1.00 0.00 H new ATOM 0 HB ILE A 15 3.186 -2.376 -7.012 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.369 -4.531 -5.907 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.301 -3.770 -7.070 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.502 -2.926 -9.311 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.244 -2.579 -9.207 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.678 -4.261 -9.339 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.343 -6.196 -7.375 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.021 -5.376 -8.802 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.105 -6.149 -7.621 1.00 0.00 H new ATOM 278 N GLN A 16 5.997 -1.895 -6.221 1.00 0.00 N ATOM 279 CA GLN A 16 7.003 -0.853 -6.391 1.00 0.00 C ATOM 280 C GLN A 16 8.403 -1.454 -6.457 1.00 0.00 C ATOM 281 O GLN A 16 9.283 -0.929 -7.138 1.00 0.00 O ATOM 282 CB GLN A 16 6.923 0.156 -5.244 1.00 0.00 C ATOM 283 CG GLN A 16 7.726 1.423 -5.492 1.00 0.00 C ATOM 284 CD GLN A 16 8.856 1.603 -4.496 1.00 0.00 C ATOM 285 OE1 GLN A 16 8.625 1.722 -3.292 1.00 0.00 O ATOM 286 NE2 GLN A 16 10.087 1.626 -4.994 1.00 0.00 N ATOM 0 H GLN A 16 5.464 -1.829 -5.354 1.00 0.00 H new ATOM 0 HA GLN A 16 6.802 -0.340 -7.331 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.879 0.424 -5.079 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.280 -0.317 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.137 1.396 -6.501 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.061 2.285 -5.441 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.233 1.524 -5.998 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.887 1.746 -4.372 1.00 0.00 H new ATOM 295 N ASN A 17 8.601 -2.560 -5.746 1.00 0.00 N ATOM 296 CA ASN A 17 9.894 -3.233 -5.726 1.00 0.00 C ATOM 297 C ASN A 17 10.142 -3.973 -7.036 1.00 0.00 C ATOM 298 O ASN A 17 11.244 -3.932 -7.584 1.00 0.00 O ATOM 299 CB ASN A 17 9.964 -4.213 -4.553 1.00 0.00 C ATOM 300 CG ASN A 17 11.391 -4.565 -4.179 1.00 0.00 C ATOM 301 OD1 ASN A 17 12.264 -3.698 -4.129 1.00 0.00 O ATOM 302 ND2 ASN A 17 11.635 -5.843 -3.914 1.00 0.00 N ATOM 0 H ASN A 17 7.883 -3.008 -5.177 1.00 0.00 H new ATOM 0 HA ASN A 17 10.668 -2.475 -5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.461 -3.778 -3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.424 -5.124 -4.811 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.576 -6.140 -3.657 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.881 -6.528 -3.968 1.00 0.00 H new ATOM 309 N ASP A 18 9.111 -4.648 -7.534 1.00 0.00 N ATOM 310 CA ASP A 18 9.217 -5.397 -8.781 1.00 0.00 C ATOM 311 C ASP A 18 8.733 -4.560 -9.962 1.00 0.00 C ATOM 312 O ASP A 18 8.004 -5.050 -10.825 1.00 0.00 O ATOM 313 CB ASP A 18 8.410 -6.694 -8.693 1.00 0.00 C ATOM 314 CG ASP A 18 6.975 -6.456 -8.265 1.00 0.00 C ATOM 315 OD1 ASP A 18 6.265 -5.703 -8.963 1.00 0.00 O ATOM 316 OD2 ASP A 18 6.562 -7.024 -7.231 1.00 0.00 O ATOM 0 H ASP A 18 8.192 -4.692 -7.093 1.00 0.00 H new ATOM 0 HA ASP A 18 10.267 -5.642 -8.940 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.419 -7.190 -9.663 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.890 -7.370 -7.985 1.00 0.00 H new ATOM 321 N LYS A 19 9.142 -3.297 -9.993 1.00 0.00 N ATOM 322 CA LYS A 19 8.749 -2.392 -11.068 1.00 0.00 C ATOM 323 C LYS A 19 9.529 -2.693 -12.344 1.00 0.00 C ATOM 324 O LYS A 19 8.960 -2.745 -13.435 1.00 0.00 O ATOM 325 CB LYS A 19 8.977 -0.939 -10.648 1.00 0.00 C ATOM 326 CG LYS A 19 7.895 0.012 -11.135 1.00 0.00 C ATOM 327 CD LYS A 19 7.989 0.242 -12.635 1.00 0.00 C ATOM 328 CE LYS A 19 7.496 1.628 -13.018 1.00 0.00 C ATOM 329 NZ LYS A 19 6.085 1.604 -13.492 1.00 0.00 N ATOM 0 H LYS A 19 9.745 -2.876 -9.287 1.00 0.00 H new ATOM 0 HA LYS A 19 7.688 -2.543 -11.268 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.031 -0.888 -9.561 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.941 -0.606 -11.031 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.914 -0.395 -10.889 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.985 0.965 -10.613 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.023 0.120 -12.959 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.400 -0.512 -13.157 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.579 2.293 -12.158 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.135 2.037 -13.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.787 2.568 -13.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.010 0.989 -14.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.471 1.238 -12.737 1.00 0.00 H new HETATM 343 N NH2 A 20 10.835 -2.889 -12.205 1.00 0.00 N TER 346 NH2 A 20