USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 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+ -123:sc= 0.111 (180deg=0) 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 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) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.032 0.793 -15.728 1.00 0.00 N ATOM 2 CA ALA A 1 -1.624 0.571 -16.149 1.00 0.00 C ATOM 3 C ALA A 1 -0.936 -0.445 -15.244 1.00 0.00 C ATOM 4 O ALA A 1 -1.561 -1.022 -14.354 1.00 0.00 O ATOM 5 CB ALA A 1 -0.858 1.886 -16.143 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.669 0.587 -16.524 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.259 0.164 -14.931 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.154 1.783 -15.434 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.632 0.171 -17.163 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.172 1.709 -16.453 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.330 2.585 -16.834 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.867 2.307 -15.138 1.00 0.00 H new ATOM 13 N LYS A 2 0.355 -0.658 -15.477 1.00 0.00 N ATOM 14 CA LYS A 2 1.129 -1.605 -14.681 1.00 0.00 C ATOM 15 C LYS A 2 1.849 -0.892 -13.539 1.00 0.00 C ATOM 16 O LYS A 2 3.034 -1.121 -13.295 1.00 0.00 O ATOM 17 CB LYS A 2 2.136 -2.343 -15.570 1.00 0.00 C ATOM 18 CG LYS A 2 1.909 -3.846 -15.626 1.00 0.00 C ATOM 19 CD LYS A 2 0.494 -4.179 -16.072 1.00 0.00 C ATOM 20 CE LYS A 2 0.475 -5.356 -17.034 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.911 -5.819 -17.318 1.00 0.00 N ATOM 0 H LYS A 2 0.887 -0.188 -16.210 1.00 0.00 H new ATOM 0 HA LYS A 2 0.443 -2.333 -14.248 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.082 -1.938 -16.580 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.144 -2.149 -15.202 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.624 -4.298 -16.313 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.094 -4.280 -14.643 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.118 -4.410 -15.200 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.048 -3.308 -16.552 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.960 -5.070 -17.967 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.053 -6.178 -16.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.880 -6.622 -17.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.366 -6.116 -16.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.456 -5.042 -17.744 1.00 0.00 H new ATOM 35 N LYS A 3 1.121 -0.029 -12.841 1.00 0.00 N ATOM 36 CA LYS A 3 1.685 0.718 -11.722 1.00 0.00 C ATOM 37 C LYS A 3 0.795 0.626 -10.500 1.00 0.00 C ATOM 38 O LYS A 3 0.667 1.581 -9.735 1.00 0.00 O ATOM 39 CB LYS A 3 1.909 2.181 -12.107 1.00 0.00 C ATOM 40 CG LYS A 3 0.661 2.870 -12.634 1.00 0.00 C ATOM 41 CD LYS A 3 0.839 4.378 -12.690 1.00 0.00 C ATOM 42 CE LYS A 3 0.053 4.990 -13.838 1.00 0.00 C ATOM 43 NZ LYS A 3 0.101 6.478 -13.814 1.00 0.00 N ATOM 0 H LYS A 3 0.139 0.171 -13.030 1.00 0.00 H new ATOM 0 HA LYS A 3 2.648 0.271 -11.475 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.274 2.725 -11.236 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.690 2.233 -12.865 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.429 2.493 -13.630 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.188 2.626 -11.995 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.512 4.819 -11.748 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.896 4.617 -12.804 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.454 4.629 -14.785 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.984 4.660 -13.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.447 6.856 -14.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.305 6.824 -12.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.089 6.795 -13.891 1.00 0.00 H new ATOM 57 N VAL A 4 0.233 -0.556 -10.285 1.00 0.00 N ATOM 58 CA VAL A 4 -0.583 -0.792 -9.105 1.00 0.00 C ATOM 59 C VAL A 4 0.328 -0.762 -7.886 1.00 0.00 C ATOM 60 O VAL A 4 -0.118 -0.761 -6.739 1.00 0.00 O ATOM 61 CB VAL A 4 -1.319 -2.145 -9.169 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.340 -2.254 -8.045 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.984 -2.327 -10.526 1.00 0.00 C ATOM 0 H VAL A 4 0.327 -1.359 -10.907 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.345 -0.015 -9.047 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.587 -2.942 -9.039 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.849 -3.216 -8.108 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.833 -2.174 -7.084 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.071 -1.450 -8.138 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.499 -3.287 -10.553 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.704 -1.525 -10.689 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.226 -2.299 -11.309 1.00 0.00 H new ATOM 73 N PHE A 5 1.625 -0.720 -8.182 1.00 0.00 N ATOM 74 CA PHE A 5 2.683 -0.668 -7.192 1.00 0.00 C ATOM 75 C PHE A 5 2.404 0.379 -6.126 1.00 0.00 C ATOM 76 O PHE A 5 2.865 0.270 -4.990 1.00 0.00 O ATOM 77 CB PHE A 5 3.998 -0.365 -7.914 1.00 0.00 C ATOM 78 CG PHE A 5 5.208 -0.423 -7.028 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.745 -1.642 -6.645 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.810 0.741 -6.578 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.860 -1.698 -5.830 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.924 0.691 -5.762 1.00 0.00 C ATOM 83 CZ PHE A 5 7.450 -0.530 -5.388 1.00 0.00 C ATOM 0 H PHE A 5 1.971 -0.721 -9.141 1.00 0.00 H new ATOM 0 HA PHE A 5 2.744 -1.629 -6.680 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.124 -1.075 -8.731 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.935 0.627 -8.361 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.287 -2.558 -6.987 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.404 1.699 -6.868 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.269 -2.654 -5.539 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.383 1.606 -5.417 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.321 -0.571 -4.751 1.00 0.00 H new ATOM 93 N LYS A 6 1.638 1.380 -6.503 1.00 0.00 N ATOM 94 CA LYS A 6 1.273 2.452 -5.589 1.00 0.00 C ATOM 95 C LYS A 6 0.313 1.930 -4.531 1.00 0.00 C ATOM 96 O LYS A 6 0.397 2.304 -3.362 1.00 0.00 O ATOM 97 CB LYS A 6 0.637 3.616 -6.352 1.00 0.00 C ATOM 98 CG LYS A 6 1.033 4.982 -5.817 1.00 0.00 C ATOM 99 CD LYS A 6 0.670 6.089 -6.794 1.00 0.00 C ATOM 100 CE LYS A 6 1.136 7.447 -6.295 1.00 0.00 C ATOM 101 NZ LYS A 6 0.031 8.214 -5.657 1.00 0.00 N ATOM 0 H LYS A 6 1.251 1.478 -7.442 1.00 0.00 H new ATOM 0 HA LYS A 6 2.177 2.814 -5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.921 3.550 -7.402 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.448 3.518 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.535 5.159 -4.864 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.106 5.002 -5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.122 5.882 -7.764 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.410 6.105 -6.942 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.945 7.312 -5.577 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.542 8.020 -7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.390 9.134 -5.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.731 8.366 -6.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.339 7.679 -4.846 1.00 0.00 H new ATOM 115 N ARG A 7 -0.587 1.047 -4.948 1.00 0.00 N ATOM 116 CA ARG A 7 -1.548 0.457 -4.030 1.00 0.00 C ATOM 117 C ARG A 7 -0.819 -0.356 -2.969 1.00 0.00 C ATOM 118 O ARG A 7 -1.264 -0.446 -1.825 1.00 0.00 O ATOM 119 CB ARG A 7 -2.537 -0.433 -4.784 1.00 0.00 C ATOM 120 CG ARG A 7 -3.670 0.338 -5.442 1.00 0.00 C ATOM 121 CD ARG A 7 -3.226 0.985 -6.745 1.00 0.00 C ATOM 122 NE ARG A 7 -3.161 2.440 -6.639 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.146 3.260 -7.688 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.191 2.772 -8.921 1.00 0.00 N ATOM 125 NH2 ARG A 7 -3.087 4.572 -7.502 1.00 0.00 N ATOM 0 H ARG A 7 -0.670 0.726 -5.913 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.105 1.260 -3.547 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.999 -0.994 -5.548 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.959 -1.161 -4.091 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.505 -0.336 -5.636 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.033 1.106 -4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.247 0.598 -7.027 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.918 0.710 -7.541 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.125 2.852 -5.707 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.237 1.764 -9.069 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.179 3.405 -9.721 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.053 4.952 -6.556 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.075 5.201 -8.305 1.00 0.00 H new ATOM 139 N LEU A 8 0.313 -0.940 -3.357 1.00 0.00 N ATOM 140 CA LEU A 8 1.111 -1.735 -2.437 1.00 0.00 C ATOM 141 C LEU A 8 1.615 -0.868 -1.291 1.00 0.00 C ATOM 142 O LEU A 8 1.690 -1.316 -0.147 1.00 0.00 O ATOM 143 CB LEU A 8 2.293 -2.377 -3.168 1.00 0.00 C ATOM 144 CG LEU A 8 1.993 -3.726 -3.825 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.760 -3.554 -5.319 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.127 -4.708 -3.572 1.00 0.00 C ATOM 0 H LEU A 8 0.694 -0.876 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 8 0.481 -2.526 -2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.644 -1.687 -3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.110 -2.509 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 8 1.083 -4.129 -3.380 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.548 -4.524 -5.768 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.913 -2.887 -5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.651 -3.128 -5.780 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.895 -5.661 -4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.052 -4.310 -3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.247 -4.857 -2.499 1.00 0.00 H new ATOM 158 N GLU A 9 1.953 0.380 -1.604 1.00 0.00 N ATOM 159 CA GLU A 9 2.439 1.309 -0.594 1.00 0.00 C ATOM 160 C GLU A 9 1.329 1.651 0.390 1.00 0.00 C ATOM 161 O GLU A 9 1.573 1.812 1.586 1.00 0.00 O ATOM 162 CB GLU A 9 2.973 2.584 -1.249 1.00 0.00 C ATOM 163 CG GLU A 9 3.690 3.512 -0.282 1.00 0.00 C ATOM 164 CD GLU A 9 4.969 2.908 0.265 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.882 1.916 1.019 1.00 0.00 O ATOM 166 OE2 GLU A 9 6.057 3.428 -0.059 1.00 0.00 O ATOM 0 H GLU A 9 1.899 0.768 -2.546 1.00 0.00 H new ATOM 0 HA GLU A 9 3.254 0.830 -0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.658 2.310 -2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.143 3.122 -1.707 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.922 4.449 -0.788 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.023 3.754 0.546 1.00 0.00 H new ATOM 173 N LYS A 10 0.104 1.743 -0.117 1.00 0.00 N ATOM 174 CA LYS A 10 -1.043 2.046 0.727 1.00 0.00 C ATOM 175 C LYS A 10 -1.345 0.863 1.633 1.00 0.00 C ATOM 176 O LYS A 10 -1.781 1.033 2.772 1.00 0.00 O ATOM 177 CB LYS A 10 -2.266 2.386 -0.127 1.00 0.00 C ATOM 178 CG LYS A 10 -2.214 3.777 -0.737 1.00 0.00 C ATOM 179 CD LYS A 10 -3.552 4.171 -1.340 1.00 0.00 C ATOM 180 CE LYS A 10 -3.371 4.988 -2.609 1.00 0.00 C ATOM 181 NZ LYS A 10 -4.377 6.081 -2.714 1.00 0.00 N ATOM 0 H LYS A 10 -0.118 1.613 -1.104 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.804 2.913 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.356 1.651 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.163 2.301 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.931 4.500 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.443 3.809 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.130 3.274 -1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.124 4.747 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.368 5.415 -2.626 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.454 4.334 -3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.220 6.614 -3.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.333 5.673 -2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.282 6.720 -1.899 1.00 0.00 H new ATOM 195 N LEU A 11 -1.091 -0.338 1.125 1.00 0.00 N ATOM 196 CA LEU A 11 -1.317 -1.550 1.895 1.00 0.00 C ATOM 197 C LEU A 11 -0.346 -1.606 3.066 1.00 0.00 C ATOM 198 O LEU A 11 -0.670 -2.129 4.132 1.00 0.00 O ATOM 199 CB LEU A 11 -1.155 -2.787 1.008 1.00 0.00 C ATOM 200 CG LEU A 11 -2.300 -3.797 1.092 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.104 -4.913 0.078 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.406 -4.365 2.499 1.00 0.00 C ATOM 0 H LEU A 11 -0.729 -0.496 0.184 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.337 -1.537 2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.052 -2.462 -0.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.226 -3.290 1.278 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.232 -3.282 0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.929 -5.622 0.153 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.078 -4.491 -0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.164 -5.427 0.280 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.226 -5.082 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.473 -4.864 2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.595 -3.556 3.205 1.00 0.00 H new ATOM 214 N PHE A 12 0.847 -1.049 2.864 1.00 0.00 N ATOM 215 CA PHE A 12 1.858 -1.024 3.909 1.00 0.00 C ATOM 216 C PHE A 12 1.378 -0.183 5.084 1.00 0.00 C ATOM 217 O PHE A 12 1.692 -0.474 6.239 1.00 0.00 O ATOM 218 CB PHE A 12 3.176 -0.469 3.367 1.00 0.00 C ATOM 219 CG PHE A 12 4.356 -0.745 4.255 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.869 -2.027 4.369 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.951 0.278 4.977 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.954 -2.284 5.186 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.036 0.027 5.795 1.00 0.00 C ATOM 224 CZ PHE A 12 6.538 -1.255 5.899 1.00 0.00 C ATOM 0 H PHE A 12 1.133 -0.611 1.988 1.00 0.00 H new ATOM 0 HA PHE A 12 2.027 -2.045 4.252 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.364 -0.899 2.383 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.078 0.608 3.231 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.416 -2.835 3.813 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.562 1.283 4.899 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.345 -3.288 5.267 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.491 0.833 6.352 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.386 -1.453 6.537 1.00 0.00 H new ATOM 234 N SER A 13 0.604 0.857 4.784 1.00 0.00 N ATOM 235 CA SER A 13 0.072 1.730 5.823 1.00 0.00 C ATOM 236 C SER A 13 -1.009 1.017 6.624 1.00 0.00 C ATOM 237 O SER A 13 -1.344 1.424 7.737 1.00 0.00 O ATOM 238 CB SER A 13 -0.486 3.016 5.211 1.00 0.00 C ATOM 239 OG SER A 13 0.530 3.751 4.551 1.00 0.00 O ATOM 0 H SER A 13 0.333 1.114 3.835 1.00 0.00 H new ATOM 0 HA SER A 13 0.888 1.990 6.497 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.279 2.772 4.505 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.933 3.630 5.993 1.00 0.00 H new ATOM 0 HG SER A 13 0.147 4.567 4.167 1.00 0.00 H new ATOM 245 N LYS A 14 -1.540 -0.057 6.056 1.00 0.00 N ATOM 246 CA LYS A 14 -2.572 -0.841 6.720 1.00 0.00 C ATOM 247 C LYS A 14 -1.946 -1.841 7.683 1.00 0.00 C ATOM 248 O LYS A 14 -2.586 -2.297 8.631 1.00 0.00 O ATOM 249 CB LYS A 14 -3.438 -1.569 5.691 1.00 0.00 C ATOM 250 CG LYS A 14 -4.241 -0.634 4.802 1.00 0.00 C ATOM 251 CD LYS A 14 -5.499 -1.308 4.276 1.00 0.00 C ATOM 252 CE LYS A 14 -6.581 -0.291 3.950 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.677 -0.031 2.487 1.00 0.00 N ATOM 0 H LYS A 14 -1.273 -0.406 5.135 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.206 -0.160 7.289 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.798 -2.192 5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.122 -2.238 6.213 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.514 0.259 5.364 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.624 -0.308 3.964 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.258 -1.884 3.382 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.873 -2.013 5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.541 -0.652 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.370 0.643 4.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.426 0.668 2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.769 0.338 2.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.903 -0.917 1.991 1.00 0.00 H new ATOM 267 N ILE A 15 -0.687 -2.165 7.434 1.00 0.00 N ATOM 268 CA ILE A 15 0.050 -3.100 8.273 1.00 0.00 C ATOM 269 C ILE A 15 0.670 -2.389 9.473 1.00 0.00 C ATOM 270 O ILE A 15 0.998 -3.020 10.478 1.00 0.00 O ATOM 271 CB ILE A 15 1.162 -3.813 7.480 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.602 -4.387 6.178 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.792 -4.913 8.322 1.00 0.00 C ATOM 274 CD1 ILE A 15 -0.545 -5.352 6.386 1.00 0.00 C ATOM 0 H ILE A 15 -0.150 -1.791 6.652 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.666 -3.843 8.624 1.00 0.00 H new ATOM 0 HB ILE A 15 1.934 -3.085 7.232 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.265 -3.567 5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.402 -4.897 5.641 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.576 -5.407 7.748 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.222 -4.479 9.225 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.030 -5.642 8.598 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.892 -5.719 5.420 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.208 -6.192 6.994 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.363 -4.841 6.895 1.00 0.00 H new ATOM 286 N GLN A 16 0.831 -1.070 9.363 1.00 0.00 N ATOM 287 CA GLN A 16 1.414 -0.279 10.441 1.00 0.00 C ATOM 288 C GLN A 16 0.330 0.307 11.342 1.00 0.00 C ATOM 289 O GLN A 16 0.508 1.377 11.926 1.00 0.00 O ATOM 290 CB GLN A 16 2.278 0.845 9.864 1.00 0.00 C ATOM 291 CG GLN A 16 3.614 1.008 10.569 1.00 0.00 C ATOM 292 CD GLN A 16 4.747 1.308 9.607 1.00 0.00 C ATOM 293 OE1 GLN A 16 5.562 0.438 9.300 1.00 0.00 O ATOM 294 NE2 GLN A 16 4.804 2.544 9.127 1.00 0.00 N ATOM 0 H GLN A 16 0.566 -0.530 8.539 1.00 0.00 H new ATOM 0 HA GLN A 16 2.039 -0.939 11.043 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.456 0.649 8.807 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.727 1.784 9.926 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.539 1.814 11.300 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.843 0.097 11.122 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.107 3.233 9.409 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.545 2.805 8.476 1.00 0.00 H new ATOM 303 N ASN A 17 -0.790 -0.399 11.454 1.00 0.00 N ATOM 304 CA ASN A 17 -1.898 0.053 12.287 1.00 0.00 C ATOM 305 C ASN A 17 -1.810 -0.562 13.680 1.00 0.00 C ATOM 306 O ASN A 17 -2.192 0.061 14.671 1.00 0.00 O ATOM 307 CB ASN A 17 -3.234 -0.313 11.637 1.00 0.00 C ATOM 308 CG ASN A 17 -4.418 0.273 12.380 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.026 -0.388 13.222 1.00 0.00 O ATOM 310 ND2 ASN A 17 -4.753 1.521 12.072 1.00 0.00 N ATOM 0 H ASN A 17 -0.954 -1.286 10.978 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.835 1.137 12.381 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.243 0.042 10.607 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.332 -1.398 11.601 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.542 1.968 12.540 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.222 2.033 11.368 1.00 0.00 H new ATOM 317 N ASP A 18 -1.300 -1.788 13.747 1.00 0.00 N ATOM 318 CA ASP A 18 -1.157 -2.489 15.017 1.00 0.00 C ATOM 319 C ASP A 18 0.022 -1.935 15.813 1.00 0.00 C ATOM 320 O ASP A 18 0.030 -1.984 17.043 1.00 0.00 O ATOM 321 CB ASP A 18 -0.966 -3.988 14.777 1.00 0.00 C ATOM 322 CG ASP A 18 0.134 -4.277 13.774 1.00 0.00 C ATOM 323 OD1 ASP A 18 1.237 -3.711 13.922 1.00 0.00 O ATOM 324 OD2 ASP A 18 -0.109 -5.070 12.840 1.00 0.00 O ATOM 0 H ASP A 18 -0.979 -2.316 12.936 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.068 -2.334 15.595 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.730 -4.477 15.722 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.902 -4.418 14.420 1.00 0.00 H new ATOM 329 N LYS A 19 1.015 -1.409 15.102 1.00 0.00 N ATOM 330 CA LYS A 19 2.199 -0.846 15.740 1.00 0.00 C ATOM 331 C LYS A 19 1.817 0.262 16.719 1.00 0.00 C ATOM 332 O LYS A 19 0.938 1.077 16.439 1.00 0.00 O ATOM 333 CB LYS A 19 3.163 -0.302 14.682 1.00 0.00 C ATOM 334 CG LYS A 19 4.479 -1.057 14.613 1.00 0.00 C ATOM 335 CD LYS A 19 4.283 -2.473 14.096 1.00 0.00 C ATOM 336 CE LYS A 19 5.484 -2.946 13.293 1.00 0.00 C ATOM 337 NZ LYS A 19 5.805 -4.374 13.563 1.00 0.00 N ATOM 0 H LYS A 19 1.023 -1.361 14.083 1.00 0.00 H new ATOM 0 HA LYS A 19 2.694 -1.641 16.298 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.679 -0.343 13.706 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.367 0.748 14.893 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.172 -0.524 13.962 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.933 -1.090 15.603 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.117 -3.148 14.936 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.389 -2.513 13.473 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.285 -2.814 12.230 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.349 -2.328 13.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.630 -4.658 12.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.020 -4.496 14.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.990 -4.967 13.309 1.00 0.00 H new HETATM 351 N NH2 A 20 2.480 0.286 17.869 1.00 0.00 N TER 354 NH2 A 20