USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 197 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+ -116:sc= 0.0952 (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+ -113:sc= -0.0763 (180deg=-1.68!) 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 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 -4.246 15.949 3.202 1.00 0.00 N ATOM 2 CA ALA A 1 -3.241 15.855 4.293 1.00 0.00 C ATOM 3 C ALA A 1 -1.909 15.333 3.765 1.00 0.00 C ATOM 4 O ALA A 1 -1.827 14.837 2.642 1.00 0.00 O ATOM 5 CB ALA A 1 -3.755 14.957 5.408 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.513 16.944 3.061 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.840 15.572 2.322 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.089 15.397 3.458 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.079 16.856 4.693 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.009 14.897 6.200 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.680 15.370 5.811 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.945 13.959 5.013 1.00 0.00 H new ATOM 13 N LYS A 2 -0.868 15.450 4.583 1.00 0.00 N ATOM 14 CA LYS A 2 0.461 14.989 4.198 1.00 0.00 C ATOM 15 C LYS A 2 0.761 13.623 4.808 1.00 0.00 C ATOM 16 O LYS A 2 1.833 13.403 5.370 1.00 0.00 O ATOM 17 CB LYS A 2 1.522 16.003 4.633 1.00 0.00 C ATOM 18 CG LYS A 2 2.608 16.229 3.595 1.00 0.00 C ATOM 19 CD LYS A 2 3.833 15.375 3.875 1.00 0.00 C ATOM 20 CE LYS A 2 5.109 16.068 3.425 1.00 0.00 C ATOM 21 NZ LYS A 2 6.305 15.557 4.152 1.00 0.00 N ATOM 0 H LYS A 2 -0.919 15.860 5.516 1.00 0.00 H new ATOM 0 HA LYS A 2 0.486 14.894 3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.036 16.954 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.982 15.660 5.560 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.219 15.996 2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.891 17.282 3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.892 15.159 4.942 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.736 14.419 3.361 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.244 15.919 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.016 17.142 3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.154 16.055 3.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.188 15.722 5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.409 14.537 3.976 1.00 0.00 H new ATOM 35 N LYS A 3 -0.195 12.708 4.690 1.00 0.00 N ATOM 36 CA LYS A 3 -0.035 11.362 5.227 1.00 0.00 C ATOM 37 C LYS A 3 -0.670 10.333 4.317 1.00 0.00 C ATOM 38 O LYS A 3 -1.202 9.321 4.775 1.00 0.00 O ATOM 39 CB LYS A 3 -0.629 11.268 6.634 1.00 0.00 C ATOM 40 CG LYS A 3 -2.127 11.519 6.680 1.00 0.00 C ATOM 41 CD LYS A 3 -2.656 11.477 8.105 1.00 0.00 C ATOM 42 CE LYS A 3 -3.335 10.151 8.409 1.00 0.00 C ATOM 43 NZ LYS A 3 -4.817 10.251 8.312 1.00 0.00 N ATOM 0 H LYS A 3 -1.089 12.874 4.227 1.00 0.00 H new ATOM 0 HA LYS A 3 1.033 11.150 5.285 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.422 10.278 7.041 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.128 11.989 7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.348 12.490 6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.641 10.770 6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.835 11.635 8.804 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.364 12.292 8.256 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.976 9.392 7.714 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.058 9.823 9.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.242 9.326 8.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.163 10.957 8.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.083 10.539 7.349 1.00 0.00 H new ATOM 57 N VAL A 4 -0.548 10.563 3.018 1.00 0.00 N ATOM 58 CA VAL A 4 -1.046 9.611 2.038 1.00 0.00 C ATOM 59 C VAL A 4 -0.211 8.342 2.153 1.00 0.00 C ATOM 60 O VAL A 4 -0.555 7.289 1.620 1.00 0.00 O ATOM 61 CB VAL A 4 -0.958 10.160 0.602 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.597 9.190 -0.380 1.00 0.00 C ATOM 63 CG2 VAL A 4 -1.614 11.530 0.512 1.00 0.00 C ATOM 0 H VAL A 4 -0.111 11.395 2.621 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.098 9.413 2.241 1.00 0.00 H new ATOM 0 HB VAL A 4 0.094 10.269 0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.526 9.595 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.078 8.232 -0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.646 9.047 -0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.542 11.902 -0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.663 11.450 0.796 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.107 12.221 1.186 1.00 0.00 H new ATOM 73 N PHE A 5 0.894 8.480 2.889 1.00 0.00 N ATOM 74 CA PHE A 5 1.828 7.404 3.153 1.00 0.00 C ATOM 75 C PHE A 5 1.112 6.121 3.539 1.00 0.00 C ATOM 76 O PHE A 5 1.610 5.018 3.311 1.00 0.00 O ATOM 77 CB PHE A 5 2.769 7.853 4.273 1.00 0.00 C ATOM 78 CG PHE A 5 3.911 6.912 4.524 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.624 6.368 3.468 1.00 0.00 C ATOM 80 CD2 PHE A 5 4.273 6.571 5.818 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.676 5.502 3.697 1.00 0.00 C ATOM 82 CE2 PHE A 5 5.324 5.705 6.053 1.00 0.00 C ATOM 83 CZ PHE A 5 6.027 5.170 4.991 1.00 0.00 C ATOM 0 H PHE A 5 1.162 9.363 3.323 1.00 0.00 H new ATOM 0 HA PHE A 5 2.393 7.188 2.246 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.169 8.836 4.025 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.195 7.965 5.193 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.354 6.624 2.454 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.727 6.987 6.652 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.224 5.085 2.865 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.595 5.447 7.066 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.849 4.494 5.172 1.00 0.00 H new ATOM 93 N LYS A 6 -0.060 6.281 4.114 1.00 0.00 N ATOM 94 CA LYS A 6 -0.871 5.146 4.530 1.00 0.00 C ATOM 95 C LYS A 6 -1.358 4.375 3.312 1.00 0.00 C ATOM 96 O LYS A 6 -1.380 3.145 3.311 1.00 0.00 O ATOM 97 CB LYS A 6 -2.061 5.614 5.370 1.00 0.00 C ATOM 98 CG LYS A 6 -2.520 4.591 6.398 1.00 0.00 C ATOM 99 CD LYS A 6 -3.829 3.932 5.988 1.00 0.00 C ATOM 100 CE LYS A 6 -5.005 4.491 6.772 1.00 0.00 C ATOM 101 NZ LYS A 6 -6.207 4.681 5.913 1.00 0.00 N ATOM 0 H LYS A 6 -0.479 7.191 4.307 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.255 4.487 5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.792 6.537 5.883 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.893 5.849 4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.751 3.828 6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.644 5.077 7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.996 4.085 4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.762 2.856 6.149 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.248 3.815 7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.723 5.445 7.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.986 5.064 6.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.983 5.346 5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.492 3.767 5.508 1.00 0.00 H new ATOM 115 N ARG A 7 -1.731 5.108 2.268 1.00 0.00 N ATOM 116 CA ARG A 7 -2.198 4.486 1.038 1.00 0.00 C ATOM 117 C ARG A 7 -1.094 3.626 0.437 1.00 0.00 C ATOM 118 O ARG A 7 -1.362 2.594 -0.179 1.00 0.00 O ATOM 119 CB ARG A 7 -2.642 5.548 0.031 1.00 0.00 C ATOM 120 CG ARG A 7 -4.124 5.877 0.107 1.00 0.00 C ATOM 121 CD ARG A 7 -4.491 7.024 -0.821 1.00 0.00 C ATOM 122 NE ARG A 7 -5.069 6.550 -2.077 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.350 6.213 -3.148 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.025 6.293 -3.122 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.960 5.795 -4.248 1.00 0.00 N ATOM 0 H ARG A 7 -1.719 6.128 2.250 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.054 3.854 1.274 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.067 6.459 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.406 5.203 -0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.707 4.995 -0.156 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.387 6.139 1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.202 7.682 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.602 7.618 -1.033 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.084 6.472 -2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.550 6.614 -2.278 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.482 6.033 -3.946 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.978 5.732 -4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.412 5.537 -5.068 1.00 0.00 H new ATOM 139 N LEU A 8 0.151 4.054 0.630 1.00 0.00 N ATOM 140 CA LEU A 8 1.295 3.315 0.116 1.00 0.00 C ATOM 141 C LEU A 8 1.369 1.939 0.764 1.00 0.00 C ATOM 142 O LEU A 8 1.635 0.941 0.095 1.00 0.00 O ATOM 143 CB LEU A 8 2.591 4.089 0.371 1.00 0.00 C ATOM 144 CG LEU A 8 3.049 4.985 -0.784 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.952 6.453 -0.396 1.00 0.00 C ATOM 146 CD2 LEU A 8 4.471 4.637 -1.200 1.00 0.00 C ATOM 0 H LEU A 8 0.390 4.906 1.137 1.00 0.00 H new ATOM 0 HA LEU A 8 1.171 3.190 -0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.459 4.707 1.259 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.384 3.376 0.594 1.00 0.00 H new ATOM 0 HG LEU A 8 2.389 4.810 -1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.282 7.072 -1.230 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.919 6.697 -0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.586 6.643 0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.778 5.284 -2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.143 4.781 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.511 3.597 -1.523 1.00 0.00 H new ATOM 158 N GLU A 9 1.118 1.891 2.070 1.00 0.00 N ATOM 159 CA GLU A 9 1.145 0.630 2.797 1.00 0.00 C ATOM 160 C GLU A 9 0.048 -0.294 2.282 1.00 0.00 C ATOM 161 O GLU A 9 0.200 -1.515 2.277 1.00 0.00 O ATOM 162 CB GLU A 9 0.972 0.872 4.298 1.00 0.00 C ATOM 163 CG GLU A 9 2.279 0.839 5.074 1.00 0.00 C ATOM 164 CD GLU A 9 2.959 -0.515 5.012 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.652 -1.373 5.865 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.799 -0.716 4.110 1.00 0.00 O ATOM 0 H GLU A 9 0.895 2.706 2.641 1.00 0.00 H new ATOM 0 HA GLU A 9 2.112 0.155 2.634 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.494 1.840 4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.299 0.117 4.704 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.953 1.598 4.677 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.086 1.097 6.115 1.00 0.00 H new ATOM 173 N LYS A 10 -1.053 0.303 1.838 1.00 0.00 N ATOM 174 CA LYS A 10 -2.171 -0.462 1.306 1.00 0.00 C ATOM 175 C LYS A 10 -1.771 -1.132 -0.002 1.00 0.00 C ATOM 176 O LYS A 10 -2.138 -2.277 -0.262 1.00 0.00 O ATOM 177 CB LYS A 10 -3.384 0.447 1.087 1.00 0.00 C ATOM 178 CG LYS A 10 -4.669 -0.099 1.688 1.00 0.00 C ATOM 179 CD LYS A 10 -4.949 0.510 3.053 1.00 0.00 C ATOM 180 CE LYS A 10 -4.012 -0.044 4.114 1.00 0.00 C ATOM 181 NZ LYS A 10 -2.926 0.917 4.453 1.00 0.00 N ATOM 0 H LYS A 10 -1.193 1.313 1.837 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.442 -1.233 2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.177 1.426 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.528 0.596 0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.503 0.110 1.018 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.597 -1.183 1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.839 1.593 2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.982 0.309 3.337 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.581 -0.280 5.013 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.574 -0.977 3.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.012 0.533 4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.103 1.823 3.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.904 1.067 5.482 1.00 0.00 H new ATOM 195 N LEU A 11 -1.005 -0.412 -0.817 1.00 0.00 N ATOM 196 CA LEU A 11 -0.544 -0.946 -2.091 1.00 0.00 C ATOM 197 C LEU A 11 0.389 -2.126 -1.860 1.00 0.00 C ATOM 198 O LEU A 11 0.352 -3.113 -2.595 1.00 0.00 O ATOM 199 CB LEU A 11 0.168 0.140 -2.902 1.00 0.00 C ATOM 200 CG LEU A 11 -0.727 0.914 -3.872 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.312 -0.020 -4.919 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.834 1.632 -3.116 1.00 0.00 C ATOM 0 H LEU A 11 -0.693 0.538 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.411 -1.288 -2.657 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.626 0.847 -2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.977 -0.322 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.119 1.661 -4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.946 0.548 -5.600 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.504 -0.488 -5.481 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.906 -0.790 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.461 2.178 -3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.441 0.902 -2.580 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.394 2.331 -2.405 1.00 0.00 H new ATOM 214 N PHE A 12 1.217 -2.026 -0.824 1.00 0.00 N ATOM 215 CA PHE A 12 2.144 -3.096 -0.491 1.00 0.00 C ATOM 216 C PHE A 12 1.376 -4.327 -0.028 1.00 0.00 C ATOM 217 O PHE A 12 1.813 -5.459 -0.233 1.00 0.00 O ATOM 218 CB PHE A 12 3.121 -2.643 0.596 1.00 0.00 C ATOM 219 CG PHE A 12 4.526 -3.128 0.378 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.246 -2.728 -0.736 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.126 -3.985 1.287 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.539 -3.172 -0.939 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.419 -4.433 1.089 1.00 0.00 C ATOM 224 CZ PHE A 12 7.126 -4.026 -0.026 1.00 0.00 C ATOM 0 H PHE A 12 1.263 -1.217 -0.204 1.00 0.00 H new ATOM 0 HA PHE A 12 2.716 -3.350 -1.384 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.124 -1.554 0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.768 -3.000 1.563 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.792 -2.061 -1.454 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.577 -4.307 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.090 -2.851 -1.811 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.876 -5.100 1.805 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.136 -4.375 -0.183 1.00 0.00 H new ATOM 234 N SER A 13 0.218 -4.095 0.585 1.00 0.00 N ATOM 235 CA SER A 13 -0.620 -5.185 1.062 1.00 0.00 C ATOM 236 C SER A 13 -1.180 -5.971 -0.116 1.00 0.00 C ATOM 237 O SER A 13 -1.364 -7.185 -0.035 1.00 0.00 O ATOM 238 CB SER A 13 -1.762 -4.643 1.923 1.00 0.00 C ATOM 239 OG SER A 13 -1.337 -4.430 3.258 1.00 0.00 O ATOM 0 H SER A 13 -0.158 -3.164 0.761 1.00 0.00 H new ATOM 0 HA SER A 13 -0.010 -5.851 1.672 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.128 -3.707 1.501 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.596 -5.345 1.911 1.00 0.00 H new ATOM 0 HG SER A 13 -2.084 -4.082 3.788 1.00 0.00 H new ATOM 245 N LYS A 14 -1.439 -5.270 -1.217 1.00 0.00 N ATOM 246 CA LYS A 14 -1.966 -5.907 -2.415 1.00 0.00 C ATOM 247 C LYS A 14 -0.935 -6.864 -3.001 1.00 0.00 C ATOM 248 O LYS A 14 -1.286 -7.894 -3.577 1.00 0.00 O ATOM 249 CB LYS A 14 -2.360 -4.852 -3.452 1.00 0.00 C ATOM 250 CG LYS A 14 -3.823 -4.918 -3.861 1.00 0.00 C ATOM 251 CD LYS A 14 -4.736 -4.448 -2.741 1.00 0.00 C ATOM 252 CE LYS A 14 -5.988 -5.304 -2.646 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.813 -4.953 -1.458 1.00 0.00 N ATOM 0 H LYS A 14 -1.292 -4.264 -1.302 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.856 -6.475 -2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.148 -3.862 -3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.738 -4.975 -4.338 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.983 -4.301 -4.745 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.079 -5.941 -4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.198 -4.482 -1.794 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.017 -3.409 -2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.583 -5.178 -3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.705 -6.355 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.657 -5.560 -1.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.254 -5.097 -0.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.105 -3.957 -1.520 1.00 0.00 H new ATOM 267 N ILE A 15 0.339 -6.521 -2.841 1.00 0.00 N ATOM 268 CA ILE A 15 1.418 -7.358 -3.346 1.00 0.00 C ATOM 269 C ILE A 15 1.478 -8.671 -2.578 1.00 0.00 C ATOM 270 O ILE A 15 1.770 -9.723 -3.147 1.00 0.00 O ATOM 271 CB ILE A 15 2.782 -6.648 -3.243 1.00 0.00 C ATOM 272 CG1 ILE A 15 2.707 -5.256 -3.874 1.00 0.00 C ATOM 273 CG2 ILE A 15 3.866 -7.480 -3.913 1.00 0.00 C ATOM 274 CD1 ILE A 15 3.996 -4.472 -3.763 1.00 0.00 C ATOM 0 H ILE A 15 0.647 -5.672 -2.367 1.00 0.00 H new ATOM 0 HA ILE A 15 1.208 -7.556 -4.397 1.00 0.00 H new ATOM 0 HB ILE A 15 3.036 -6.536 -2.189 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.442 -5.357 -4.926 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.906 -4.692 -3.396 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.823 -6.964 -3.831 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.934 -8.451 -3.423 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.618 -7.621 -4.965 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.870 -3.496 -4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.252 -4.340 -2.712 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.796 -5.015 -4.266 1.00 0.00 H new ATOM 286 N TRP A 16 1.186 -8.606 -1.282 1.00 0.00 N ATOM 287 CA TRP A 16 1.194 -9.794 -0.442 1.00 0.00 C ATOM 288 C TRP A 16 0.068 -10.738 -0.850 1.00 0.00 C ATOM 289 O TRP A 16 0.179 -11.955 -0.700 1.00 0.00 O ATOM 290 CB TRP A 16 1.052 -9.411 1.032 1.00 0.00 C ATOM 291 CG TRP A 16 2.248 -8.693 1.578 1.00 0.00 C ATOM 292 CD1 TRP A 16 2.252 -7.517 2.271 1.00 0.00 C ATOM 293 CD2 TRP A 16 3.617 -9.103 1.476 1.00 0.00 C ATOM 294 NE1 TRP A 16 3.538 -7.169 2.605 1.00 0.00 N ATOM 295 CE2 TRP A 16 4.394 -8.127 2.129 1.00 0.00 C ATOM 296 CE3 TRP A 16 4.262 -10.201 0.898 1.00 0.00 C ATOM 297 CZ2 TRP A 16 5.781 -8.216 2.218 1.00 0.00 C ATOM 298 CZ3 TRP A 16 5.639 -10.287 0.987 1.00 0.00 C ATOM 299 CH2 TRP A 16 6.385 -9.301 1.643 1.00 0.00 C ATOM 0 H TRP A 16 0.942 -7.744 -0.794 1.00 0.00 H new ATOM 0 HA TRP A 16 2.148 -10.304 -0.577 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.172 -8.779 1.152 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.880 -10.313 1.619 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.372 -6.943 2.520 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.811 -6.334 3.123 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.695 -10.968 0.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.359 -7.456 2.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 6.148 -11.130 0.543 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.459 -9.398 1.696 1.00 0.00 H new ATOM 310 N ASN A 17 -1.014 -10.166 -1.374 1.00 0.00 N ATOM 311 CA ASN A 17 -2.157 -10.957 -1.811 1.00 0.00 C ATOM 312 C ASN A 17 -1.818 -11.734 -3.079 1.00 0.00 C ATOM 313 O ASN A 17 -2.330 -12.831 -3.301 1.00 0.00 O ATOM 314 CB ASN A 17 -3.366 -10.054 -2.059 1.00 0.00 C ATOM 315 CG ASN A 17 -4.676 -10.732 -1.707 1.00 0.00 C ATOM 316 OD1 ASN A 17 -5.023 -10.868 -0.534 1.00 0.00 O ATOM 317 ND2 ASN A 17 -5.411 -11.163 -2.726 1.00 0.00 N ATOM 0 H ASN A 17 -1.121 -9.160 -1.505 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.403 -11.667 -1.022 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.262 -9.143 -1.470 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.384 -9.756 -3.107 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.302 -11.628 -2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.084 -11.029 -3.683 1.00 0.00 H new ATOM 324 N TRP A 18 -0.950 -11.159 -3.906 1.00 0.00 N ATOM 325 CA TRP A 18 -0.541 -11.802 -5.150 1.00 0.00 C ATOM 326 C TRP A 18 0.608 -12.775 -4.905 1.00 0.00 C ATOM 327 O TRP A 18 0.741 -13.782 -5.599 1.00 0.00 O ATOM 328 CB TRP A 18 -0.129 -10.749 -6.182 1.00 0.00 C ATOM 329 CG TRP A 18 -0.936 -10.807 -7.443 1.00 0.00 C ATOM 330 CD1 TRP A 18 -0.775 -11.681 -8.479 1.00 0.00 C ATOM 331 CD2 TRP A 18 -2.030 -9.955 -7.801 1.00 0.00 C ATOM 332 NE1 TRP A 18 -1.703 -11.425 -9.460 1.00 0.00 N ATOM 333 CE2 TRP A 18 -2.485 -10.370 -9.067 1.00 0.00 C ATOM 334 CE3 TRP A 18 -2.670 -8.882 -7.174 1.00 0.00 C ATOM 335 CZ2 TRP A 18 -3.549 -9.750 -9.716 1.00 0.00 C ATOM 336 CZ3 TRP A 18 -3.726 -8.267 -7.819 1.00 0.00 C ATOM 337 CH2 TRP A 18 -4.157 -8.702 -9.079 1.00 0.00 C ATOM 0 H TRP A 18 -0.517 -10.251 -3.738 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.390 -12.364 -5.538 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.230 -9.758 -5.740 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.925 -10.883 -6.427 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.028 -12.460 -8.522 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -1.795 -11.937 -10.338 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.345 -8.540 -6.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.883 -10.084 -10.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.228 -7.437 -7.344 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.985 -8.201 -9.557 1.00 0.00 H new ATOM 348 N LYS A 19 1.436 -12.465 -3.911 1.00 0.00 N ATOM 349 CA LYS A 19 2.574 -13.312 -3.572 1.00 0.00 C ATOM 350 C LYS A 19 2.110 -14.621 -2.942 1.00 0.00 C ATOM 351 O LYS A 19 1.090 -14.664 -2.254 1.00 0.00 O ATOM 352 CB LYS A 19 3.514 -12.577 -2.615 1.00 0.00 C ATOM 353 CG LYS A 19 4.887 -13.219 -2.497 1.00 0.00 C ATOM 354 CD LYS A 19 5.827 -12.724 -3.584 1.00 0.00 C ATOM 355 CE LYS A 19 5.893 -13.697 -4.750 1.00 0.00 C ATOM 356 NZ LYS A 19 5.914 -12.992 -6.062 1.00 0.00 N ATOM 0 H LYS A 19 1.340 -11.634 -3.327 1.00 0.00 H new ATOM 0 HA LYS A 19 3.110 -13.544 -4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.631 -11.548 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.055 -12.537 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.311 -12.996 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.790 -14.303 -2.563 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.492 -11.750 -3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.825 -12.585 -3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.785 -14.316 -4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.035 -14.368 -4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.959 -13.691 -6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.051 -12.421 -6.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.747 -12.371 -6.109 1.00 0.00 H new HETATM 370 N NH2 A 20 2.861 -15.689 -3.182 1.00 0.00 N TER 373 NH2 A 20