USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 150:sc= -0.355 (180deg=-1.46!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -135:sc= -0.0254 (180deg=-0.449) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 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=-0.28) USER MOD Single : A 17 ASN : amide:sc= -0.0518 K(o=-0.052,f=-0.68) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.129 4.821 15.556 1.00 0.00 N ATOM 2 CA ALA A 1 1.465 5.305 14.192 1.00 0.00 C ATOM 3 C ALA A 1 0.202 5.606 13.392 1.00 0.00 C ATOM 4 O ALA A 1 -0.637 4.730 13.184 1.00 0.00 O ATOM 5 CB ALA A 1 2.318 4.277 13.463 1.00 0.00 C ATOM 0 H1 ALA A 1 2.005 4.623 16.080 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.582 5.550 16.058 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.564 3.951 15.486 1.00 0.00 H new ATOM 0 HA ALA A 1 2.033 6.230 14.290 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.557 4.644 12.465 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.241 4.110 14.019 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.768 3.339 13.382 1.00 0.00 H new ATOM 13 N LYS A 2 0.074 6.852 12.945 1.00 0.00 N ATOM 14 CA LYS A 2 -1.086 7.269 12.167 1.00 0.00 C ATOM 15 C LYS A 2 -0.770 7.271 10.675 1.00 0.00 C ATOM 16 O LYS A 2 -1.321 8.066 9.915 1.00 0.00 O ATOM 17 CB LYS A 2 -1.545 8.662 12.604 1.00 0.00 C ATOM 18 CG LYS A 2 -0.427 9.692 12.621 1.00 0.00 C ATOM 19 CD LYS A 2 -0.838 10.976 11.917 1.00 0.00 C ATOM 20 CE LYS A 2 0.342 11.628 11.215 1.00 0.00 C ATOM 21 NZ LYS A 2 1.053 10.675 10.319 1.00 0.00 N ATOM 0 H LYS A 2 0.759 7.589 13.109 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.889 6.555 12.349 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.333 9.004 11.932 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.982 8.596 13.600 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.152 9.914 13.652 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.457 9.278 12.137 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.621 10.759 11.190 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.260 11.671 12.643 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.008 12.481 10.633 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.038 12.014 11.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.473 11.195 9.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.804 10.192 10.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.379 9.971 9.956 1.00 0.00 H new ATOM 35 N LYS A 3 0.122 6.376 10.263 1.00 0.00 N ATOM 36 CA LYS A 3 0.512 6.275 8.861 1.00 0.00 C ATOM 37 C LYS A 3 0.788 4.834 8.466 1.00 0.00 C ATOM 38 O LYS A 3 1.391 4.579 7.423 1.00 0.00 O ATOM 39 CB LYS A 3 1.743 7.141 8.585 1.00 0.00 C ATOM 40 CG LYS A 3 2.987 6.686 9.330 1.00 0.00 C ATOM 41 CD LYS A 3 3.815 7.868 9.813 1.00 0.00 C ATOM 42 CE LYS A 3 5.280 7.714 9.439 1.00 0.00 C ATOM 43 NZ LYS A 3 5.924 9.028 9.160 1.00 0.00 N ATOM 0 H LYS A 3 0.588 5.711 10.880 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.320 6.638 8.258 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.948 7.135 7.515 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.521 8.172 8.861 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.697 6.072 10.182 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.594 6.059 8.677 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.423 8.789 9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.723 7.960 10.895 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.811 7.215 10.249 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.365 7.074 8.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.922 8.879 8.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.434 9.494 8.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.866 9.630 10.006 1.00 0.00 H new ATOM 57 N VAL A 4 0.297 3.882 9.263 1.00 0.00 N ATOM 58 CA VAL A 4 0.459 2.474 8.922 1.00 0.00 C ATOM 59 C VAL A 4 -0.120 2.246 7.533 1.00 0.00 C ATOM 60 O VAL A 4 0.209 1.280 6.845 1.00 0.00 O ATOM 61 CB VAL A 4 -0.240 1.549 9.939 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.728 1.857 10.009 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.005 0.089 9.584 1.00 0.00 C ATOM 0 H VAL A 4 -0.206 4.059 10.132 1.00 0.00 H new ATOM 0 HA VAL A 4 1.521 2.231 8.944 1.00 0.00 H new ATOM 0 HB VAL A 4 0.191 1.732 10.923 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.203 1.194 10.732 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.871 2.893 10.318 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.177 1.706 9.028 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.506 -0.548 10.313 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.405 -0.113 8.590 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.065 -0.120 9.594 1.00 0.00 H new ATOM 73 N SER A 5 -0.968 3.191 7.132 1.00 0.00 N ATOM 74 CA SER A 5 -1.606 3.194 5.831 1.00 0.00 C ATOM 75 C SER A 5 -0.617 2.821 4.740 1.00 0.00 C ATOM 76 O SER A 5 -0.975 2.212 3.734 1.00 0.00 O ATOM 77 CB SER A 5 -2.168 4.591 5.568 1.00 0.00 C ATOM 78 OG SER A 5 -3.115 4.579 4.514 1.00 0.00 O ATOM 0 H SER A 5 -1.231 3.985 7.716 1.00 0.00 H new ATOM 0 HA SER A 5 -2.408 2.456 5.823 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.636 4.973 6.475 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.353 5.271 5.319 1.00 0.00 H new ATOM 0 HG SER A 5 -3.457 5.486 4.371 1.00 0.00 H new ATOM 84 N LYS A 6 0.632 3.191 4.962 1.00 0.00 N ATOM 85 CA LYS A 6 1.700 2.901 4.017 1.00 0.00 C ATOM 86 C LYS A 6 1.818 1.399 3.805 1.00 0.00 C ATOM 87 O LYS A 6 1.917 0.928 2.672 1.00 0.00 O ATOM 88 CB LYS A 6 3.029 3.473 4.517 1.00 0.00 C ATOM 89 CG LYS A 6 3.647 4.490 3.572 1.00 0.00 C ATOM 90 CD LYS A 6 3.004 5.859 3.726 1.00 0.00 C ATOM 91 CE LYS A 6 1.992 6.129 2.623 1.00 0.00 C ATOM 92 NZ LYS A 6 0.591 6.028 3.117 1.00 0.00 N ATOM 0 H LYS A 6 0.935 3.697 5.795 1.00 0.00 H new ATOM 0 HA LYS A 6 1.459 3.373 3.064 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.871 3.941 5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.733 2.655 4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.717 4.566 3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.534 4.148 2.543 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.512 5.923 4.696 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.776 6.628 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.161 7.124 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.142 5.418 1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.022 5.481 2.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.582 5.551 4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.188 6.982 3.216 1.00 0.00 H new ATOM 106 N ARG A 7 1.786 0.648 4.902 1.00 0.00 N ATOM 107 CA ARG A 7 1.868 -0.803 4.821 1.00 0.00 C ATOM 108 C ARG A 7 0.689 -1.340 4.024 1.00 0.00 C ATOM 109 O ARG A 7 0.852 -2.187 3.146 1.00 0.00 O ATOM 110 CB ARG A 7 1.885 -1.423 6.217 1.00 0.00 C ATOM 111 CG ARG A 7 3.266 -1.462 6.850 1.00 0.00 C ATOM 112 CD ARG A 7 3.412 -2.643 7.797 1.00 0.00 C ATOM 113 NE ARG A 7 3.910 -3.834 7.114 1.00 0.00 N ATOM 114 CZ ARG A 7 5.164 -3.974 6.688 1.00 0.00 C ATOM 115 NH1 ARG A 7 6.048 -3.002 6.874 1.00 0.00 N ATOM 116 NH2 ARG A 7 5.534 -5.090 6.075 1.00 0.00 N ATOM 0 H ARG A 7 1.705 1.018 5.849 1.00 0.00 H new ATOM 0 HA ARG A 7 2.796 -1.072 4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.214 -0.858 6.864 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.492 -2.438 6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.024 -1.525 6.069 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.445 -0.534 7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.093 -2.377 8.605 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.447 -2.864 8.253 1.00 0.00 H new ATOM 0 HE ARG A 7 3.260 -4.603 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.768 -2.142 7.346 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.007 -3.115 6.546 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.858 -5.840 5.930 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.494 -5.198 5.748 1.00 0.00 H new ATOM 130 N LEU A 8 -0.498 -0.821 4.321 1.00 0.00 N ATOM 131 CA LEU A 8 -1.699 -1.230 3.612 1.00 0.00 C ATOM 132 C LEU A 8 -1.592 -0.810 2.155 1.00 0.00 C ATOM 133 O LEU A 8 -1.940 -1.569 1.250 1.00 0.00 O ATOM 134 CB LEU A 8 -2.942 -0.608 4.252 1.00 0.00 C ATOM 135 CG LEU A 8 -3.618 -1.469 5.324 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.748 -0.697 6.629 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.983 -1.944 4.848 1.00 0.00 C ATOM 0 H LEU A 8 -0.651 -0.119 5.045 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.794 -2.314 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.664 0.347 4.697 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.668 -0.395 3.467 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.993 -2.344 5.503 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.230 -1.326 7.377 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.758 -0.409 6.981 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.349 0.197 6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.447 -2.554 5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.615 -1.081 4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.866 -2.537 3.941 1.00 0.00 H new ATOM 149 N GLU A 9 -1.084 0.400 1.935 1.00 0.00 N ATOM 150 CA GLU A 9 -0.906 0.910 0.586 1.00 0.00 C ATOM 151 C GLU A 9 0.103 0.051 -0.168 1.00 0.00 C ATOM 152 O GLU A 9 0.054 -0.048 -1.394 1.00 0.00 O ATOM 153 CB GLU A 9 -0.436 2.366 0.621 1.00 0.00 C ATOM 154 CG GLU A 9 -1.523 3.346 1.030 1.00 0.00 C ATOM 155 CD GLU A 9 -1.552 4.585 0.155 1.00 0.00 C ATOM 156 OE1 GLU A 9 -0.482 4.972 -0.360 1.00 0.00 O ATOM 157 OE2 GLU A 9 -2.644 5.167 -0.015 1.00 0.00 O ATOM 0 H GLU A 9 -0.791 1.040 2.673 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.865 0.868 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.400 2.453 1.315 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.062 2.642 -0.365 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.492 2.849 0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.368 3.642 2.068 1.00 0.00 H new ATOM 164 N LYS A 10 1.012 -0.580 0.575 1.00 0.00 N ATOM 165 CA LYS A 10 2.019 -1.441 -0.028 1.00 0.00 C ATOM 166 C LYS A 10 1.371 -2.703 -0.583 1.00 0.00 C ATOM 167 O LYS A 10 1.738 -3.185 -1.655 1.00 0.00 O ATOM 168 CB LYS A 10 3.092 -1.809 0.998 1.00 0.00 C ATOM 169 CG LYS A 10 4.490 -1.903 0.410 1.00 0.00 C ATOM 170 CD LYS A 10 5.339 -2.923 1.151 1.00 0.00 C ATOM 171 CE LYS A 10 6.487 -3.424 0.289 1.00 0.00 C ATOM 172 NZ LYS A 10 7.643 -2.486 0.303 1.00 0.00 N ATOM 0 H LYS A 10 1.069 -0.509 1.591 1.00 0.00 H new ATOM 0 HA LYS A 10 2.491 -0.898 -0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.091 -1.065 1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.834 -2.765 1.454 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.425 -2.178 -0.643 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.971 -0.926 0.455 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.735 -2.475 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.716 -3.765 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.809 -4.402 0.646 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.140 -3.557 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.404 -2.864 -0.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.343 -1.560 -0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.991 -2.378 1.277 1.00 0.00 H new ATOM 186 N LEU A 11 0.397 -3.230 0.154 1.00 0.00 N ATOM 187 CA LEU A 11 -0.312 -4.432 -0.265 1.00 0.00 C ATOM 188 C LEU A 11 -1.203 -4.139 -1.469 1.00 0.00 C ATOM 189 O LEU A 11 -1.317 -4.956 -2.383 1.00 0.00 O ATOM 190 CB LEU A 11 -1.152 -4.984 0.890 1.00 0.00 C ATOM 191 CG LEU A 11 -0.585 -6.236 1.562 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.512 -5.862 2.547 1.00 0.00 C ATOM 193 CD2 LEU A 11 -1.691 -7.012 2.261 1.00 0.00 C ATOM 0 H LEU A 11 0.082 -2.843 1.043 1.00 0.00 H new ATOM 0 HA LEU A 11 0.425 -5.181 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.263 -4.204 1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.151 -5.211 0.517 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.151 -6.875 0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.904 -6.765 3.015 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.316 -5.349 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.104 -5.203 3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.270 -7.899 2.734 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.154 -6.382 3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.443 -7.312 1.531 1.00 0.00 H new ATOM 205 N PHE A 12 -1.831 -2.967 -1.462 1.00 0.00 N ATOM 206 CA PHE A 12 -2.710 -2.566 -2.554 1.00 0.00 C ATOM 207 C PHE A 12 -1.912 -2.313 -3.829 1.00 0.00 C ATOM 208 O PHE A 12 -2.406 -2.528 -4.936 1.00 0.00 O ATOM 209 CB PHE A 12 -3.495 -1.310 -2.171 1.00 0.00 C ATOM 210 CG PHE A 12 -4.929 -1.339 -2.617 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.278 -0.936 -3.896 1.00 0.00 C ATOM 212 CD2 PHE A 12 -5.927 -1.769 -1.758 1.00 0.00 C ATOM 213 CE1 PHE A 12 -6.596 -0.962 -4.310 1.00 0.00 C ATOM 214 CE2 PHE A 12 -7.247 -1.797 -2.166 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.582 -1.393 -3.444 1.00 0.00 C ATOM 0 H PHE A 12 -1.747 -2.280 -0.713 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.411 -3.380 -2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.462 -1.187 -1.088 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.005 -0.439 -2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.511 -0.598 -4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.671 -2.086 -0.758 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.855 -0.646 -5.310 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.016 -2.134 -1.487 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.613 -1.414 -3.765 1.00 0.00 H new ATOM 225 N SER A 13 -0.674 -1.855 -3.665 1.00 0.00 N ATOM 226 CA SER A 13 0.193 -1.573 -4.803 1.00 0.00 C ATOM 227 C SER A 13 0.417 -2.828 -5.640 1.00 0.00 C ATOM 228 O SER A 13 0.547 -2.757 -6.862 1.00 0.00 O ATOM 229 CB SER A 13 1.536 -1.020 -4.322 1.00 0.00 C ATOM 230 OG SER A 13 1.516 0.396 -4.272 1.00 0.00 O ATOM 0 H SER A 13 -0.250 -1.672 -2.756 1.00 0.00 H new ATOM 0 HA SER A 13 -0.298 -0.826 -5.426 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.764 -1.419 -3.333 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.330 -1.352 -4.991 1.00 0.00 H new ATOM 0 HG SER A 13 2.385 0.725 -3.960 1.00 0.00 H new ATOM 236 N LYS A 14 0.459 -3.978 -4.974 1.00 0.00 N ATOM 237 CA LYS A 14 0.666 -5.250 -5.656 1.00 0.00 C ATOM 238 C LYS A 14 -0.518 -5.577 -6.561 1.00 0.00 C ATOM 239 O LYS A 14 -0.345 -6.102 -7.661 1.00 0.00 O ATOM 240 CB LYS A 14 0.872 -6.372 -4.635 1.00 0.00 C ATOM 241 CG LYS A 14 2.324 -6.797 -4.485 1.00 0.00 C ATOM 242 CD LYS A 14 3.190 -5.655 -3.979 1.00 0.00 C ATOM 243 CE LYS A 14 4.664 -6.027 -3.991 1.00 0.00 C ATOM 244 NZ LYS A 14 5.523 -4.911 -3.508 1.00 0.00 N ATOM 0 H LYS A 14 0.352 -4.055 -3.962 1.00 0.00 H new ATOM 0 HA LYS A 14 1.560 -5.165 -6.274 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.496 -6.044 -3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.278 -7.236 -4.932 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.388 -7.638 -3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.703 -7.144 -5.446 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.031 -4.773 -4.600 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.889 -5.390 -2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.822 -6.904 -3.364 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.961 -6.301 -5.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.520 -5.205 -3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.392 -4.082 -4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.258 -4.666 -2.533 1.00 0.00 H new ATOM 258 N ILE A 15 -1.720 -5.263 -6.090 1.00 0.00 N ATOM 259 CA ILE A 15 -2.934 -5.523 -6.854 1.00 0.00 C ATOM 260 C ILE A 15 -3.097 -4.515 -7.988 1.00 0.00 C ATOM 261 O ILE A 15 -3.708 -4.815 -9.014 1.00 0.00 O ATOM 262 CB ILE A 15 -4.184 -5.476 -5.956 1.00 0.00 C ATOM 263 CG1 ILE A 15 -3.970 -6.326 -4.702 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.407 -5.952 -6.724 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.139 -6.294 -3.742 1.00 0.00 C ATOM 0 H ILE A 15 -1.879 -4.828 -5.182 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.835 -6.524 -7.273 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.353 -4.444 -5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.783 -7.358 -5.000 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.076 -5.977 -4.185 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.282 -5.913 -6.075 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.567 -5.308 -7.589 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.250 -6.977 -7.059 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.917 -6.919 -2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.313 -5.269 -3.414 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.031 -6.671 -4.242 1.00 0.00 H new ATOM 277 N GLN A 16 -2.548 -3.320 -7.796 1.00 0.00 N ATOM 278 CA GLN A 16 -2.634 -2.269 -8.803 1.00 0.00 C ATOM 279 C GLN A 16 -1.426 -2.309 -9.735 1.00 0.00 C ATOM 280 O GLN A 16 -0.776 -1.291 -9.972 1.00 0.00 O ATOM 281 CB GLN A 16 -2.733 -0.898 -8.131 1.00 0.00 C ATOM 282 CG GLN A 16 -4.147 -0.522 -7.721 1.00 0.00 C ATOM 283 CD GLN A 16 -4.417 0.964 -7.854 1.00 0.00 C ATOM 284 OE1 GLN A 16 -3.520 1.789 -7.675 1.00 0.00 O ATOM 285 NE2 GLN A 16 -5.658 1.314 -8.171 1.00 0.00 N ATOM 0 H GLN A 16 -2.039 -3.055 -6.953 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.532 -2.439 -9.397 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.093 -0.888 -7.249 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.348 -0.140 -8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.858 -1.073 -8.336 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.315 -0.827 -6.688 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -6.370 0.597 -8.310 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.899 2.300 -8.275 1.00 0.00 H new ATOM 294 N ASN A 17 -1.132 -3.493 -10.262 1.00 0.00 N ATOM 295 CA ASN A 17 -0.003 -3.668 -11.168 1.00 0.00 C ATOM 296 C ASN A 17 -0.387 -3.295 -12.597 1.00 0.00 C ATOM 297 O ASN A 17 -0.291 -4.113 -13.512 1.00 0.00 O ATOM 298 CB ASN A 17 0.497 -5.114 -11.118 1.00 0.00 C ATOM 299 CG ASN A 17 2.008 -5.206 -11.205 1.00 0.00 C ATOM 300 OD1 ASN A 17 2.668 -4.302 -11.717 1.00 0.00 O ATOM 301 ND2 ASN A 17 2.564 -6.303 -10.704 1.00 0.00 N ATOM 0 H ASN A 17 -1.660 -4.346 -10.077 1.00 0.00 H new ATOM 0 HA ASN A 17 0.798 -3.003 -10.844 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.160 -5.580 -10.192 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.053 -5.678 -11.939 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.577 -6.421 -10.735 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.978 -7.027 -10.289 1.00 0.00 H new ATOM 308 N ASP A 18 -0.824 -2.053 -12.782 1.00 0.00 N ATOM 309 CA ASP A 18 -1.223 -1.569 -14.099 1.00 0.00 C ATOM 310 C ASP A 18 -0.073 -0.842 -14.790 1.00 0.00 C ATOM 311 O ASP A 18 -0.293 0.078 -15.577 1.00 0.00 O ATOM 312 CB ASP A 18 -2.431 -0.638 -13.978 1.00 0.00 C ATOM 313 CG ASP A 18 -2.196 0.488 -12.991 1.00 0.00 C ATOM 314 OD1 ASP A 18 -1.773 0.200 -11.851 1.00 0.00 O ATOM 315 OD2 ASP A 18 -2.433 1.658 -13.357 1.00 0.00 O ATOM 0 H ASP A 18 -0.911 -1.363 -12.036 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.495 -2.433 -14.706 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.662 -0.217 -14.957 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.301 -1.215 -13.666 1.00 0.00 H new ATOM 320 N LYS A 19 1.154 -1.258 -14.491 1.00 0.00 N ATOM 321 CA LYS A 19 2.335 -0.643 -15.086 1.00 0.00 C ATOM 322 C LYS A 19 2.384 -0.899 -16.589 1.00 0.00 C ATOM 323 O LYS A 19 2.891 -1.926 -17.039 1.00 0.00 O ATOM 324 CB LYS A 19 3.605 -1.181 -14.424 1.00 0.00 C ATOM 325 CG LYS A 19 4.789 -0.233 -14.519 1.00 0.00 C ATOM 326 CD LYS A 19 6.097 -0.989 -14.688 1.00 0.00 C ATOM 327 CE LYS A 19 7.200 -0.084 -15.214 1.00 0.00 C ATOM 328 NZ LYS A 19 7.284 -0.117 -16.700 1.00 0.00 N ATOM 0 H LYS A 19 1.356 -2.018 -13.841 1.00 0.00 H new ATOM 0 HA LYS A 19 2.275 0.433 -14.921 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.398 -1.386 -13.374 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.872 -2.130 -14.888 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.648 0.444 -15.362 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.837 0.382 -13.620 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.399 -1.414 -13.731 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.950 -1.823 -15.375 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.019 0.939 -14.883 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.156 -0.392 -14.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.048 0.513 -17.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.482 -1.088 -17.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.381 0.201 -17.106 1.00 0.00 H new HETATM 342 N NH2 A 20 1.854 0.040 -17.365 1.00 0.00 N TER 345 NH2 A 20