USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 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+ -171:sc= 0 (180deg=-0.0911) 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 5 SER OG : rot 180:sc= 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=-0.11) USER MOD Single : A 17 ASN : amide:sc= -0.595 X(o=-0.6,f=-0.15) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.845 8.487 12.928 1.00 0.00 N ATOM 2 CA ALA A 1 0.632 7.825 13.474 1.00 0.00 C ATOM 3 C ALA A 1 -0.311 7.400 12.354 1.00 0.00 C ATOM 4 O ALA A 1 -0.910 6.326 12.407 1.00 0.00 O ATOM 5 CB ALA A 1 -0.085 8.755 14.442 1.00 0.00 C ATOM 0 H1 ALA A 1 2.537 8.629 13.692 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.264 7.888 12.188 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.585 9.408 12.521 1.00 0.00 H new ATOM 0 HA ALA A 1 0.947 6.930 14.010 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.972 8.258 14.835 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.583 9.009 15.265 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.380 9.665 13.921 1.00 0.00 H new ATOM 13 N LYS A 2 -0.438 8.251 11.341 1.00 0.00 N ATOM 14 CA LYS A 2 -1.309 7.965 10.207 1.00 0.00 C ATOM 15 C LYS A 2 -0.512 7.388 9.041 1.00 0.00 C ATOM 16 O LYS A 2 -0.766 7.713 7.881 1.00 0.00 O ATOM 17 CB LYS A 2 -2.037 9.235 9.764 1.00 0.00 C ATOM 18 CG LYS A 2 -1.100 10.346 9.313 1.00 0.00 C ATOM 19 CD LYS A 2 -1.196 10.586 7.814 1.00 0.00 C ATOM 20 CE LYS A 2 0.176 10.797 7.195 1.00 0.00 C ATOM 21 NZ LYS A 2 0.643 12.204 7.344 1.00 0.00 N ATOM 0 H LYS A 2 0.051 9.144 11.282 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.044 7.225 10.522 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.716 8.989 8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.650 9.600 10.589 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.342 11.266 9.845 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.074 10.087 9.576 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -1.684 9.735 7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -1.821 11.459 7.623 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.894 10.125 7.665 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.141 10.536 6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.582 12.306 6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -0.028 12.844 6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.701 12.445 8.354 1.00 0.00 H new ATOM 35 N LYS A 3 0.452 6.530 9.357 1.00 0.00 N ATOM 36 CA LYS A 3 1.287 5.907 8.335 1.00 0.00 C ATOM 37 C LYS A 3 0.874 4.466 8.086 1.00 0.00 C ATOM 38 O LYS A 3 1.615 3.704 7.467 1.00 0.00 O ATOM 39 CB LYS A 3 2.762 5.972 8.737 1.00 0.00 C ATOM 40 CG LYS A 3 3.693 6.296 7.580 1.00 0.00 C ATOM 41 CD LYS A 3 4.475 5.071 7.132 1.00 0.00 C ATOM 42 CE LYS A 3 5.880 5.440 6.685 1.00 0.00 C ATOM 43 NZ LYS A 3 6.840 5.450 7.823 1.00 0.00 N ATOM 0 H LYS A 3 0.675 6.250 10.312 1.00 0.00 H new ATOM 0 HA LYS A 3 1.148 6.463 7.408 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.885 6.726 9.514 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.054 5.016 9.171 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.113 6.684 6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.386 7.082 7.879 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.529 4.353 7.951 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.948 4.581 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.219 4.730 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.865 6.423 6.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.787 5.706 7.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.531 6.145 8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.874 4.505 8.257 1.00 0.00 H new ATOM 57 N VAL A 4 -0.337 4.101 8.515 1.00 0.00 N ATOM 58 CA VAL A 4 -0.839 2.757 8.260 1.00 0.00 C ATOM 59 C VAL A 4 -0.793 2.501 6.761 1.00 0.00 C ATOM 60 O VAL A 4 -0.788 1.361 6.297 1.00 0.00 O ATOM 61 CB VAL A 4 -2.279 2.571 8.774 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.709 1.118 8.646 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.397 3.045 10.214 1.00 0.00 C ATOM 0 H VAL A 4 -0.975 4.708 9.031 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.210 2.046 8.795 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.945 3.177 8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.729 1.007 9.014 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.666 0.817 7.599 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.041 0.488 9.233 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.421 2.906 10.560 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.720 2.468 10.844 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.135 4.101 10.272 1.00 0.00 H new ATOM 73 N SER A 5 -0.724 3.605 6.020 1.00 0.00 N ATOM 74 CA SER A 5 -0.633 3.596 4.573 1.00 0.00 C ATOM 75 C SER A 5 0.337 2.528 4.095 1.00 0.00 C ATOM 76 O SER A 5 0.169 1.949 3.024 1.00 0.00 O ATOM 77 CB SER A 5 -0.162 4.972 4.106 1.00 0.00 C ATOM 78 OG SER A 5 -0.402 5.160 2.722 1.00 0.00 O ATOM 0 H SER A 5 -0.730 4.543 6.421 1.00 0.00 H new ATOM 0 HA SER A 5 -1.613 3.369 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.677 5.746 4.674 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.903 5.082 4.310 1.00 0.00 H new ATOM 0 HG SER A 5 -0.091 6.050 2.454 1.00 0.00 H new ATOM 84 N LYS A 6 1.345 2.276 4.910 1.00 0.00 N ATOM 85 CA LYS A 6 2.353 1.273 4.598 1.00 0.00 C ATOM 86 C LYS A 6 1.703 -0.092 4.440 1.00 0.00 C ATOM 87 O LYS A 6 1.975 -0.813 3.480 1.00 0.00 O ATOM 88 CB LYS A 6 3.421 1.226 5.692 1.00 0.00 C ATOM 89 CG LYS A 6 4.627 0.375 5.330 1.00 0.00 C ATOM 90 CD LYS A 6 5.236 -0.280 6.560 1.00 0.00 C ATOM 91 CE LYS A 6 6.309 0.598 7.183 1.00 0.00 C ATOM 92 NZ LYS A 6 7.129 -0.149 8.176 1.00 0.00 N ATOM 0 H LYS A 6 1.490 2.754 5.799 1.00 0.00 H new ATOM 0 HA LYS A 6 2.833 1.546 3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.755 2.241 5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.974 0.838 6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.330 -0.394 4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.376 0.995 4.838 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.454 -0.477 7.294 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.666 -1.243 6.286 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.957 0.991 6.399 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.841 1.454 7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.849 0.484 8.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.515 -0.503 8.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.596 -0.951 7.707 1.00 0.00 H new ATOM 106 N ARG A 7 0.824 -0.435 5.377 1.00 0.00 N ATOM 107 CA ARG A 7 0.120 -1.708 5.318 1.00 0.00 C ATOM 108 C ARG A 7 -0.718 -1.770 4.050 1.00 0.00 C ATOM 109 O ARG A 7 -0.719 -2.775 3.339 1.00 0.00 O ATOM 110 CB ARG A 7 -0.770 -1.890 6.548 1.00 0.00 C ATOM 111 CG ARG A 7 -0.394 -3.093 7.399 1.00 0.00 C ATOM 112 CD ARG A 7 -1.523 -4.111 7.469 1.00 0.00 C ATOM 113 NE ARG A 7 -2.150 -4.143 8.788 1.00 0.00 N ATOM 114 CZ ARG A 7 -3.098 -5.010 9.137 1.00 0.00 C ATOM 115 NH1 ARG A 7 -3.532 -5.915 8.269 1.00 0.00 N ATOM 116 NH2 ARG A 7 -3.614 -4.972 10.359 1.00 0.00 N ATOM 0 H ARG A 7 0.585 0.147 6.180 1.00 0.00 H new ATOM 0 HA ARG A 7 0.853 -2.515 5.305 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.716 -0.991 7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.806 -1.994 6.225 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.497 -3.566 6.986 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.141 -2.761 8.406 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.274 -3.872 6.716 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.134 -5.100 7.228 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.844 -3.461 9.482 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.139 -5.949 7.328 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.259 -6.577 8.542 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.284 -4.279 11.030 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.340 -5.636 10.627 1.00 0.00 H new ATOM 130 N LEU A 8 -1.412 -0.674 3.760 1.00 0.00 N ATOM 131 CA LEU A 8 -2.233 -0.593 2.563 1.00 0.00 C ATOM 132 C LEU A 8 -1.342 -0.665 1.334 1.00 0.00 C ATOM 133 O LEU A 8 -1.657 -1.353 0.363 1.00 0.00 O ATOM 134 CB LEU A 8 -3.045 0.703 2.552 1.00 0.00 C ATOM 135 CG LEU A 8 -4.070 0.835 3.679 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.492 2.286 3.849 1.00 0.00 C ATOM 137 CD2 LEU A 8 -5.280 -0.046 3.403 1.00 0.00 C ATOM 0 H LEU A 8 -1.421 0.167 4.337 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.931 -1.430 2.555 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.356 1.546 2.608 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.566 0.779 1.597 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.607 0.502 4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.222 2.361 4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.620 2.893 4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.938 2.646 2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.000 0.060 4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.744 0.257 2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.964 -1.087 3.332 1.00 0.00 H new ATOM 149 N GLU A 9 -0.212 0.035 1.394 1.00 0.00 N ATOM 150 CA GLU A 9 0.737 0.030 0.294 1.00 0.00 C ATOM 151 C GLU A 9 1.299 -1.374 0.099 1.00 0.00 C ATOM 152 O GLU A 9 1.682 -1.751 -1.009 1.00 0.00 O ATOM 153 CB GLU A 9 1.872 1.021 0.560 1.00 0.00 C ATOM 154 CG GLU A 9 1.651 2.384 -0.076 1.00 0.00 C ATOM 155 CD GLU A 9 2.301 2.502 -1.441 1.00 0.00 C ATOM 156 OE1 GLU A 9 1.829 1.831 -2.383 1.00 0.00 O ATOM 157 OE2 GLU A 9 3.282 3.265 -1.567 1.00 0.00 O ATOM 0 H GLU A 9 0.064 0.609 2.191 1.00 0.00 H new ATOM 0 HA GLU A 9 0.219 0.335 -0.615 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.989 1.146 1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.805 0.601 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.581 2.568 -0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.051 3.157 0.581 1.00 0.00 H new ATOM 164 N LYS A 10 1.333 -2.149 1.182 1.00 0.00 N ATOM 165 CA LYS A 10 1.834 -3.515 1.121 1.00 0.00 C ATOM 166 C LYS A 10 0.864 -4.397 0.345 1.00 0.00 C ATOM 167 O LYS A 10 1.272 -5.198 -0.496 1.00 0.00 O ATOM 168 CB LYS A 10 2.039 -4.073 2.531 1.00 0.00 C ATOM 169 CG LYS A 10 3.454 -3.889 3.057 1.00 0.00 C ATOM 170 CD LYS A 10 3.492 -3.932 4.576 1.00 0.00 C ATOM 171 CE LYS A 10 3.730 -5.343 5.090 1.00 0.00 C ATOM 172 NZ LYS A 10 5.126 -5.530 5.574 1.00 0.00 N ATOM 0 H LYS A 10 1.020 -1.853 2.107 1.00 0.00 H new ATOM 0 HA LYS A 10 2.795 -3.509 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.341 -3.585 3.211 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.795 -5.135 2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.098 -4.670 2.653 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.852 -2.936 2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.281 -3.274 4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.551 -3.553 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.033 -5.556 5.901 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.523 -6.059 4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.247 -6.505 5.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.791 -5.351 4.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.316 -4.865 6.350 1.00 0.00 H new ATOM 186 N LEU A 11 -0.426 -4.236 0.629 1.00 0.00 N ATOM 187 CA LEU A 11 -1.459 -5.009 -0.047 1.00 0.00 C ATOM 188 C LEU A 11 -1.594 -4.573 -1.503 1.00 0.00 C ATOM 189 O LEU A 11 -1.917 -5.379 -2.375 1.00 0.00 O ATOM 190 CB LEU A 11 -2.799 -4.853 0.678 1.00 0.00 C ATOM 191 CG LEU A 11 -3.530 -6.166 0.974 1.00 0.00 C ATOM 192 CD1 LEU A 11 -4.006 -6.201 2.418 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.702 -6.350 0.021 1.00 0.00 C ATOM 0 H LEU A 11 -0.779 -3.577 1.323 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.168 -6.059 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.628 -4.330 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.450 -4.220 0.075 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.831 -6.989 0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.523 -7.142 2.608 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.149 -6.117 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.688 -5.370 2.596 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.210 -7.288 0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.401 -5.522 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.336 -6.372 -1.006 1.00 0.00 H new ATOM 205 N PHE A 12 -1.345 -3.291 -1.757 1.00 0.00 N ATOM 206 CA PHE A 12 -1.440 -2.747 -3.106 1.00 0.00 C ATOM 207 C PHE A 12 -0.415 -3.397 -4.030 1.00 0.00 C ATOM 208 O PHE A 12 -0.648 -3.538 -5.230 1.00 0.00 O ATOM 209 CB PHE A 12 -1.232 -1.232 -3.083 1.00 0.00 C ATOM 210 CG PHE A 12 -1.808 -0.528 -4.278 1.00 0.00 C ATOM 211 CD1 PHE A 12 -1.087 -0.435 -5.458 1.00 0.00 C ATOM 212 CD2 PHE A 12 -3.070 0.042 -4.222 1.00 0.00 C ATOM 213 CE1 PHE A 12 -1.614 0.212 -6.559 1.00 0.00 C ATOM 214 CE2 PHE A 12 -3.602 0.690 -5.320 1.00 0.00 C ATOM 215 CZ PHE A 12 -2.873 0.776 -6.490 1.00 0.00 C ATOM 0 H PHE A 12 -1.076 -2.611 -1.046 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.437 -2.965 -3.488 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.685 -0.825 -2.179 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.164 -1.021 -3.027 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.102 -0.873 -5.517 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.644 -0.021 -3.309 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.042 0.277 -7.473 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.587 1.129 -5.264 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.287 1.283 -7.349 1.00 0.00 H new ATOM 225 N SER A 13 0.720 -3.793 -3.462 1.00 0.00 N ATOM 226 CA SER A 13 1.781 -4.429 -4.236 1.00 0.00 C ATOM 227 C SER A 13 1.271 -5.692 -4.922 1.00 0.00 C ATOM 228 O SER A 13 1.682 -6.015 -6.037 1.00 0.00 O ATOM 229 CB SER A 13 2.967 -4.767 -3.333 1.00 0.00 C ATOM 230 OG SER A 13 3.914 -3.713 -3.317 1.00 0.00 O ATOM 0 H SER A 13 0.929 -3.685 -2.469 1.00 0.00 H new ATOM 0 HA SER A 13 2.108 -3.728 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.614 -4.958 -2.320 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.444 -5.683 -3.682 1.00 0.00 H new ATOM 0 HG SER A 13 4.662 -3.954 -2.731 1.00 0.00 H new ATOM 236 N LYS A 14 0.371 -6.402 -4.250 1.00 0.00 N ATOM 237 CA LYS A 14 -0.197 -7.628 -4.797 1.00 0.00 C ATOM 238 C LYS A 14 -1.017 -7.333 -6.048 1.00 0.00 C ATOM 239 O LYS A 14 -1.107 -8.161 -6.954 1.00 0.00 O ATOM 240 CB LYS A 14 -1.069 -8.324 -3.749 1.00 0.00 C ATOM 241 CG LYS A 14 -0.800 -9.815 -3.626 1.00 0.00 C ATOM 242 CD LYS A 14 -1.578 -10.609 -4.663 1.00 0.00 C ATOM 243 CE LYS A 14 -0.782 -11.805 -5.164 1.00 0.00 C ATOM 244 NZ LYS A 14 -1.562 -13.070 -5.068 1.00 0.00 N ATOM 0 H LYS A 14 0.020 -6.149 -3.326 1.00 0.00 H new ATOM 0 HA LYS A 14 0.624 -8.291 -5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.904 -7.852 -2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.118 -8.172 -4.003 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.267 -10.004 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.073 -10.154 -2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.518 -10.952 -4.230 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.831 -9.962 -5.503 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.488 -11.637 -6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.136 -11.899 -4.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.985 -13.861 -5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.821 -13.244 -4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.425 -12.990 -5.642 1.00 0.00 H new ATOM 258 N ILE A 15 -1.613 -6.145 -6.091 1.00 0.00 N ATOM 259 CA ILE A 15 -2.424 -5.738 -7.231 1.00 0.00 C ATOM 260 C ILE A 15 -1.548 -5.319 -8.407 1.00 0.00 C ATOM 261 O ILE A 15 -1.837 -5.649 -9.557 1.00 0.00 O ATOM 262 CB ILE A 15 -3.364 -4.574 -6.866 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.106 -4.877 -5.563 1.00 0.00 C ATOM 264 CG2 ILE A 15 -4.349 -4.313 -7.995 1.00 0.00 C ATOM 265 CD1 ILE A 15 -4.927 -3.714 -5.050 1.00 0.00 C ATOM 0 H ILE A 15 -1.549 -5.448 -5.349 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.023 -6.603 -7.517 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.764 -3.676 -6.719 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.762 -5.733 -5.719 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.382 -5.164 -4.801 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.006 -3.488 -7.721 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.803 -4.056 -8.902 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.945 -5.208 -8.172 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.425 -4.001 -4.124 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.273 -2.862 -4.862 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.675 -3.440 -5.794 1.00 0.00 H new ATOM 277 N GLN A 16 -0.477 -4.590 -8.109 1.00 0.00 N ATOM 278 CA GLN A 16 0.442 -4.125 -9.142 1.00 0.00 C ATOM 279 C GLN A 16 -0.283 -3.255 -10.165 1.00 0.00 C ATOM 280 O GLN A 16 -0.147 -3.452 -11.373 1.00 0.00 O ATOM 281 CB GLN A 16 1.100 -5.317 -9.841 1.00 0.00 C ATOM 282 CG GLN A 16 2.549 -5.072 -10.227 1.00 0.00 C ATOM 283 CD GLN A 16 3.239 -6.325 -10.730 1.00 0.00 C ATOM 284 OE1 GLN A 16 2.660 -7.104 -11.487 1.00 0.00 O ATOM 285 NE2 GLN A 16 4.483 -6.525 -10.310 1.00 0.00 N ATOM 0 H GLN A 16 -0.224 -4.309 -7.162 1.00 0.00 H new ATOM 0 HA GLN A 16 1.214 -3.522 -8.663 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.050 -6.186 -9.184 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.530 -5.562 -10.738 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.590 -4.304 -10.999 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.091 -4.685 -9.364 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.924 -5.852 -9.683 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.998 -7.351 -10.615 1.00 0.00 H new ATOM 294 N ASN A 17 -1.053 -2.290 -9.673 1.00 0.00 N ATOM 295 CA ASN A 17 -1.799 -1.388 -10.542 1.00 0.00 C ATOM 296 C ASN A 17 -0.858 -0.613 -11.460 1.00 0.00 C ATOM 297 O ASN A 17 0.266 -0.286 -11.079 1.00 0.00 O ATOM 298 CB ASN A 17 -2.633 -0.414 -9.707 1.00 0.00 C ATOM 299 CG ASN A 17 -4.018 -0.197 -10.284 1.00 0.00 C ATOM 300 OD1 ASN A 17 -4.748 -1.151 -10.552 1.00 0.00 O ATOM 301 ND2 ASN A 17 -4.386 1.064 -10.480 1.00 0.00 N ATOM 0 H ASN A 17 -1.177 -2.113 -8.676 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.466 -1.989 -11.160 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.722 -0.796 -8.690 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.115 0.543 -9.644 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.306 1.272 -10.867 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.748 1.824 -10.243 1.00 0.00 H new ATOM 308 N ASP A 18 -1.325 -0.323 -12.670 1.00 0.00 N ATOM 309 CA ASP A 18 -0.526 0.413 -13.642 1.00 0.00 C ATOM 310 C ASP A 18 -0.841 1.905 -13.588 1.00 0.00 C ATOM 311 O ASP A 18 -1.022 2.550 -14.621 1.00 0.00 O ATOM 312 CB ASP A 18 -0.778 -0.125 -15.052 1.00 0.00 C ATOM 313 CG ASP A 18 0.423 0.050 -15.960 1.00 0.00 C ATOM 314 OD1 ASP A 18 0.642 1.180 -16.444 1.00 0.00 O ATOM 315 OD2 ASP A 18 1.145 -0.944 -16.188 1.00 0.00 O ATOM 0 H ASP A 18 -2.253 -0.587 -13.001 1.00 0.00 H new ATOM 0 HA ASP A 18 0.526 0.274 -13.391 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.035 -1.183 -14.994 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.636 0.388 -15.486 1.00 0.00 H new ATOM 320 N LYS A 19 -0.904 2.447 -12.376 1.00 0.00 N ATOM 321 CA LYS A 19 -1.197 3.864 -12.188 1.00 0.00 C ATOM 322 C LYS A 19 0.073 4.701 -12.298 1.00 0.00 C ATOM 323 O LYS A 19 0.178 5.581 -13.152 1.00 0.00 O ATOM 324 CB LYS A 19 -1.856 4.092 -10.826 1.00 0.00 C ATOM 325 CG LYS A 19 -2.853 5.240 -10.819 1.00 0.00 C ATOM 326 CD LYS A 19 -4.181 4.824 -10.206 1.00 0.00 C ATOM 327 CE LYS A 19 -4.279 5.247 -8.749 1.00 0.00 C ATOM 328 NZ LYS A 19 -5.691 5.451 -8.323 1.00 0.00 N ATOM 0 H LYS A 19 -0.756 1.928 -11.511 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.885 4.176 -12.974 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.364 3.178 -10.520 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.081 4.289 -10.085 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.440 6.078 -10.258 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.016 5.588 -11.839 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.999 5.270 -10.771 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.294 3.742 -10.280 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.816 4.488 -8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.718 6.170 -8.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.714 5.739 -7.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.126 6.193 -8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.221 4.564 -8.440 1.00 0.00 H new HETATM 342 N NH2 A 20 1.039 4.425 -11.429 1.00 0.00 N TER 345 NH2 A 20