USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 191 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+ -124:sc= 0.0932 (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 17 ASN : amide:sc= -0.0109 K(o=-0.011,f=-1.5) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= 0.00358 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.370 3.589 -14.940 1.00 0.00 N ATOM 2 CA ALA A 1 -5.907 3.561 -13.555 1.00 0.00 C ATOM 3 C ALA A 1 -5.885 4.952 -12.930 1.00 0.00 C ATOM 4 O ALA A 1 -5.461 5.920 -13.561 1.00 0.00 O ATOM 5 CB ALA A 1 -5.110 2.586 -12.701 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.077 3.197 -15.594 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.156 4.570 -15.210 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.501 3.020 -14.987 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.944 3.227 -13.600 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.514 2.575 -11.689 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.179 1.586 -13.130 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.066 2.897 -12.672 1.00 0.00 H new ATOM 13 N LYS A 2 -6.343 5.044 -11.686 1.00 0.00 N ATOM 14 CA LYS A 2 -6.375 6.317 -10.975 1.00 0.00 C ATOM 15 C LYS A 2 -5.165 6.462 -10.056 1.00 0.00 C ATOM 16 O LYS A 2 -5.218 7.173 -9.053 1.00 0.00 O ATOM 17 CB LYS A 2 -7.665 6.436 -10.161 1.00 0.00 C ATOM 18 CG LYS A 2 -8.231 7.847 -10.119 1.00 0.00 C ATOM 19 CD LYS A 2 -9.447 7.991 -11.023 1.00 0.00 C ATOM 20 CE LYS A 2 -10.733 8.092 -10.218 1.00 0.00 C ATOM 21 NZ LYS A 2 -11.940 7.949 -11.078 1.00 0.00 N ATOM 0 H LYS A 2 -6.697 4.252 -11.149 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.342 7.117 -11.714 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.414 5.766 -10.583 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.474 6.100 -9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.507 8.099 -9.095 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.463 8.557 -10.426 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.336 8.879 -11.645 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.504 7.135 -11.696 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.742 7.319 -9.449 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.765 9.053 -9.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.795 8.024 -10.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.946 8.701 -11.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.923 7.022 -11.549 1.00 0.00 H new ATOM 35 N LYS A 3 -4.075 5.781 -10.406 1.00 0.00 N ATOM 36 CA LYS A 3 -2.844 5.827 -9.617 1.00 0.00 C ATOM 37 C LYS A 3 -3.128 5.683 -8.135 1.00 0.00 C ATOM 38 O LYS A 3 -2.427 6.248 -7.295 1.00 0.00 O ATOM 39 CB LYS A 3 -2.075 7.122 -9.888 1.00 0.00 C ATOM 40 CG LYS A 3 -2.791 8.371 -9.401 1.00 0.00 C ATOM 41 CD LYS A 3 -1.825 9.532 -9.214 1.00 0.00 C ATOM 42 CE LYS A 3 -2.050 10.238 -7.887 1.00 0.00 C ATOM 43 NZ LYS A 3 -3.363 10.940 -7.846 1.00 0.00 N ATOM 0 H LYS A 3 -4.019 5.188 -11.234 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.227 4.983 -9.923 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.099 7.062 -9.406 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.897 7.211 -10.960 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.563 8.651 -10.117 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.293 8.159 -8.457 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.800 9.165 -9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.947 10.243 -10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.002 9.511 -7.076 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.249 10.957 -7.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.478 11.409 -6.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.400 11.652 -8.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.130 10.250 -7.981 1.00 0.00 H new ATOM 57 N VAL A 4 -4.120 4.866 -7.821 1.00 0.00 N ATOM 58 CA VAL A 4 -4.447 4.584 -6.433 1.00 0.00 C ATOM 59 C VAL A 4 -3.291 3.793 -5.831 1.00 0.00 C ATOM 60 O VAL A 4 -3.179 3.628 -4.616 1.00 0.00 O ATOM 61 CB VAL A 4 -5.755 3.780 -6.301 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.657 2.465 -7.060 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.089 3.536 -4.837 1.00 0.00 C ATOM 0 H VAL A 4 -4.709 4.389 -8.503 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.597 5.526 -5.905 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.562 4.365 -6.741 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.591 1.913 -6.954 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.473 2.667 -8.115 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.837 1.872 -6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.016 2.967 -4.765 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.281 2.974 -4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.210 4.492 -4.327 1.00 0.00 H new ATOM 73 N PHE A 5 -2.425 3.324 -6.731 1.00 0.00 N ATOM 74 CA PHE A 5 -1.239 2.559 -6.394 1.00 0.00 C ATOM 75 C PHE A 5 -0.520 3.130 -5.183 1.00 0.00 C ATOM 76 O PHE A 5 0.123 2.405 -4.423 1.00 0.00 O ATOM 77 CB PHE A 5 -0.314 2.550 -7.614 1.00 0.00 C ATOM 78 CG PHE A 5 0.891 1.667 -7.458 1.00 0.00 C ATOM 79 CD1 PHE A 5 2.056 2.156 -6.889 1.00 0.00 C ATOM 80 CD2 PHE A 5 0.859 0.348 -7.882 1.00 0.00 C ATOM 81 CE1 PHE A 5 3.167 1.347 -6.745 1.00 0.00 C ATOM 82 CE2 PHE A 5 1.967 -0.466 -7.740 1.00 0.00 C ATOM 83 CZ PHE A 5 3.122 0.033 -7.171 1.00 0.00 C ATOM 0 H PHE A 5 -2.537 3.472 -7.734 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.533 1.543 -6.131 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.881 2.223 -8.485 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.018 3.569 -7.814 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.096 3.182 -6.554 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.041 -0.048 -8.328 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.069 1.741 -6.300 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.929 -1.492 -8.074 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.988 -0.602 -7.059 1.00 0.00 H new ATOM 93 N LYS A 6 -0.645 4.426 -5.012 1.00 0.00 N ATOM 94 CA LYS A 6 -0.022 5.113 -3.889 1.00 0.00 C ATOM 95 C LYS A 6 -0.684 4.691 -2.587 1.00 0.00 C ATOM 96 O LYS A 6 -0.008 4.321 -1.627 1.00 0.00 O ATOM 97 CB LYS A 6 -0.114 6.631 -4.068 1.00 0.00 C ATOM 98 CG LYS A 6 1.240 7.317 -4.143 1.00 0.00 C ATOM 99 CD LYS A 6 1.226 8.474 -5.129 1.00 0.00 C ATOM 100 CE LYS A 6 2.573 9.177 -5.183 1.00 0.00 C ATOM 101 NZ LYS A 6 2.582 10.426 -4.373 1.00 0.00 N ATOM 0 H LYS A 6 -1.174 5.034 -5.637 1.00 0.00 H new ATOM 0 HA LYS A 6 1.032 4.837 -3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.673 6.848 -4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.680 7.053 -3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.518 7.683 -3.155 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.999 6.594 -4.440 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.967 8.105 -6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.453 9.188 -4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.349 8.503 -4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.817 9.414 -6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.518 10.874 -4.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.859 11.080 -4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.375 10.197 -3.380 1.00 0.00 H new ATOM 115 N ARG A 7 -2.012 4.728 -2.566 1.00 0.00 N ATOM 116 CA ARG A 7 -2.757 4.325 -1.384 1.00 0.00 C ATOM 117 C ARG A 7 -2.506 2.852 -1.095 1.00 0.00 C ATOM 118 O ARG A 7 -2.506 2.424 0.059 1.00 0.00 O ATOM 119 CB ARG A 7 -4.253 4.571 -1.577 1.00 0.00 C ATOM 120 CG ARG A 7 -4.647 6.036 -1.476 1.00 0.00 C ATOM 121 CD ARG A 7 -4.439 6.575 -0.070 1.00 0.00 C ATOM 122 NE ARG A 7 -4.827 7.979 0.041 1.00 0.00 N ATOM 123 CZ ARG A 7 -5.007 8.609 1.199 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.836 7.964 2.347 1.00 0.00 N ATOM 125 NH2 ARG A 7 -5.358 9.887 1.210 1.00 0.00 N ATOM 0 H ARG A 7 -2.590 5.031 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.417 4.923 -0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.552 4.189 -2.553 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.806 4.002 -0.829 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.058 6.621 -2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.693 6.153 -1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.020 5.981 0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.391 6.465 0.209 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.968 8.507 -0.820 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.565 6.981 2.344 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.975 8.452 3.232 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.490 10.387 0.331 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.496 10.370 2.098 1.00 0.00 H new ATOM 139 N LEU A 8 -2.277 2.081 -2.156 1.00 0.00 N ATOM 140 CA LEU A 8 -2.008 0.659 -2.019 1.00 0.00 C ATOM 141 C LEU A 8 -0.682 0.444 -1.302 1.00 0.00 C ATOM 142 O LEU A 8 -0.523 -0.514 -0.545 1.00 0.00 O ATOM 143 CB LEU A 8 -1.982 -0.015 -3.393 1.00 0.00 C ATOM 144 CG LEU A 8 -2.688 -1.373 -3.461 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.809 -1.344 -4.488 1.00 0.00 C ATOM 146 CD2 LEU A 8 -1.693 -2.477 -3.787 1.00 0.00 C ATOM 0 H LEU A 8 -2.273 2.421 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.805 0.209 -1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.444 0.655 -4.118 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.944 -0.147 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.124 -1.581 -2.484 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.298 -2.318 -4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.537 -0.582 -4.210 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.397 -1.112 -5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.213 -3.434 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.226 -2.273 -4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.926 -2.516 -3.013 1.00 0.00 H new ATOM 158 N GLU A 9 0.266 1.348 -1.538 1.00 0.00 N ATOM 159 CA GLU A 9 1.572 1.256 -0.902 1.00 0.00 C ATOM 160 C GLU A 9 1.445 1.466 0.600 1.00 0.00 C ATOM 161 O GLU A 9 2.191 0.879 1.384 1.00 0.00 O ATOM 162 CB GLU A 9 2.534 2.285 -1.501 1.00 0.00 C ATOM 163 CG GLU A 9 3.425 1.720 -2.594 1.00 0.00 C ATOM 164 CD GLU A 9 4.277 0.563 -2.112 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.818 0.651 -0.990 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.404 -0.432 -2.857 1.00 0.00 O ATOM 0 H GLU A 9 0.153 2.147 -2.162 1.00 0.00 H new ATOM 0 HA GLU A 9 1.974 0.259 -1.083 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.957 3.116 -1.907 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.160 2.690 -0.706 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.805 1.388 -3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.073 2.510 -2.974 1.00 0.00 H new ATOM 173 N LYS A 10 0.486 2.296 0.998 1.00 0.00 N ATOM 174 CA LYS A 10 0.257 2.565 2.409 1.00 0.00 C ATOM 175 C LYS A 10 -0.325 1.332 3.084 1.00 0.00 C ATOM 176 O LYS A 10 0.081 0.964 4.186 1.00 0.00 O ATOM 177 CB LYS A 10 -0.682 3.760 2.585 1.00 0.00 C ATOM 178 CG LYS A 10 0.014 5.104 2.452 1.00 0.00 C ATOM 179 CD LYS A 10 -0.781 6.212 3.125 1.00 0.00 C ATOM 180 CE LYS A 10 -0.372 6.388 4.578 1.00 0.00 C ATOM 181 NZ LYS A 10 0.628 7.478 4.746 1.00 0.00 N ATOM 0 H LYS A 10 -0.142 2.791 0.364 1.00 0.00 H new ATOM 0 HA LYS A 10 1.211 2.809 2.877 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.479 3.698 1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.154 3.700 3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.008 5.046 2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.150 5.342 1.397 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.629 7.148 2.587 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.845 5.982 3.071 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.254 6.609 5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.044 5.453 4.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.880 7.566 5.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.480 7.256 4.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.223 8.375 4.411 1.00 0.00 H new ATOM 195 N LEU A 11 -1.266 0.685 2.405 1.00 0.00 N ATOM 196 CA LEU A 11 -1.884 -0.522 2.934 1.00 0.00 C ATOM 197 C LEU A 11 -0.883 -1.667 2.946 1.00 0.00 C ATOM 198 O LEU A 11 -1.049 -2.647 3.673 1.00 0.00 O ATOM 199 CB LEU A 11 -3.118 -0.902 2.113 1.00 0.00 C ATOM 200 CG LEU A 11 -4.215 0.162 2.060 1.00 0.00 C ATOM 201 CD1 LEU A 11 -5.070 -0.014 0.816 1.00 0.00 C ATOM 202 CD2 LEU A 11 -5.075 0.102 3.313 1.00 0.00 C ATOM 0 H LEU A 11 -1.615 0.975 1.492 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.201 -0.325 3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.802 -1.127 1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.541 -1.818 2.525 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.742 1.143 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.845 0.752 0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.444 0.079 -0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.535 -1.000 0.830 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.851 0.866 3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.539 -0.881 3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.453 0.278 4.190 1.00 0.00 H new ATOM 214 N PHE A 12 0.167 -1.525 2.149 1.00 0.00 N ATOM 215 CA PHE A 12 1.212 -2.533 2.079 1.00 0.00 C ATOM 216 C PHE A 12 2.110 -2.430 3.304 1.00 0.00 C ATOM 217 O PHE A 12 2.636 -3.431 3.789 1.00 0.00 O ATOM 218 CB PHE A 12 2.036 -2.366 0.799 1.00 0.00 C ATOM 219 CG PHE A 12 2.065 -3.597 -0.061 1.00 0.00 C ATOM 220 CD1 PHE A 12 0.964 -3.951 -0.825 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.193 -4.401 -0.105 1.00 0.00 C ATOM 222 CE1 PHE A 12 0.987 -5.083 -1.617 1.00 0.00 C ATOM 223 CE2 PHE A 12 3.222 -5.534 -0.895 1.00 0.00 C ATOM 224 CZ PHE A 12 2.118 -5.876 -1.652 1.00 0.00 C ATOM 0 H PHE A 12 0.316 -0.719 1.541 1.00 0.00 H new ATOM 0 HA PHE A 12 0.748 -3.519 2.060 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.628 -1.538 0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.057 -2.096 1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.077 -3.335 -0.801 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.059 -4.139 0.485 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.122 -5.348 -2.208 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.107 -6.152 -0.921 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.139 -6.761 -2.270 1.00 0.00 H new ATOM 234 N SER A 13 2.265 -1.209 3.812 1.00 0.00 N ATOM 235 CA SER A 13 3.083 -0.977 4.993 1.00 0.00 C ATOM 236 C SER A 13 2.452 -1.648 6.206 1.00 0.00 C ATOM 237 O SER A 13 3.151 -2.102 7.111 1.00 0.00 O ATOM 238 CB SER A 13 3.246 0.523 5.246 1.00 0.00 C ATOM 239 OG SER A 13 4.454 1.007 4.685 1.00 0.00 O ATOM 0 H SER A 13 1.835 -0.370 3.423 1.00 0.00 H new ATOM 0 HA SER A 13 4.069 -1.408 4.823 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.401 1.061 4.817 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.236 0.717 6.319 1.00 0.00 H new ATOM 0 HG SER A 13 4.533 1.968 4.859 1.00 0.00 H new ATOM 245 N LYS A 14 1.122 -1.718 6.212 1.00 0.00 N ATOM 246 CA LYS A 14 0.402 -2.346 7.310 1.00 0.00 C ATOM 247 C LYS A 14 0.713 -3.836 7.361 1.00 0.00 C ATOM 248 O LYS A 14 0.779 -4.430 8.438 1.00 0.00 O ATOM 249 CB LYS A 14 -1.105 -2.129 7.157 1.00 0.00 C ATOM 250 CG LYS A 14 -1.876 -2.287 8.458 1.00 0.00 C ATOM 251 CD LYS A 14 -3.030 -3.266 8.311 1.00 0.00 C ATOM 252 CE LYS A 14 -4.032 -2.794 7.269 1.00 0.00 C ATOM 253 NZ LYS A 14 -5.434 -3.097 7.670 1.00 0.00 N ATOM 0 H LYS A 14 0.526 -1.348 5.471 1.00 0.00 H new ATOM 0 HA LYS A 14 0.727 -1.886 8.243 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.282 -1.130 6.758 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.494 -2.837 6.425 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.202 -2.634 9.241 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.259 -1.317 8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.644 -4.245 8.029 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.531 -3.386 9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.921 -1.720 7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.816 -3.273 6.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.086 -2.760 6.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.547 -4.124 7.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.649 -2.619 8.568 1.00 0.00 H new ATOM 267 N ILE A 15 0.917 -4.432 6.191 1.00 0.00 N ATOM 268 CA ILE A 15 1.237 -5.850 6.109 1.00 0.00 C ATOM 269 C ILE A 15 2.587 -6.126 6.756 1.00 0.00 C ATOM 270 O ILE A 15 2.804 -7.190 7.336 1.00 0.00 O ATOM 271 CB ILE A 15 1.261 -6.345 4.650 1.00 0.00 C ATOM 272 CG1 ILE A 15 -0.030 -5.949 3.931 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.458 -7.853 4.604 1.00 0.00 C ATOM 274 CD1 ILE A 15 -0.081 -6.397 2.487 1.00 0.00 C ATOM 0 H ILE A 15 0.866 -3.956 5.290 1.00 0.00 H new ATOM 0 HA ILE A 15 0.455 -6.390 6.642 1.00 0.00 H new ATOM 0 HB ILE A 15 2.099 -5.873 4.137 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.879 -6.376 4.465 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.140 -4.865 3.971 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.473 -8.187 3.566 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.403 -8.111 5.082 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.639 -8.343 5.131 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.024 -6.082 2.041 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.747 -5.950 1.938 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.003 -7.483 2.440 1.00 0.00 H new ATOM 286 N TRP A 16 3.489 -5.152 6.665 1.00 0.00 N ATOM 287 CA TRP A 16 4.813 -5.287 7.256 1.00 0.00 C ATOM 288 C TRP A 16 4.738 -5.178 8.774 1.00 0.00 C ATOM 289 O TRP A 16 5.661 -5.577 9.484 1.00 0.00 O ATOM 290 CB TRP A 16 5.760 -4.223 6.697 1.00 0.00 C ATOM 291 CG TRP A 16 7.205 -4.510 6.970 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.937 -4.084 8.041 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.095 -5.285 6.158 1.00 0.00 C ATOM 294 NE1 TRP A 16 9.227 -4.547 7.945 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.349 -5.287 6.798 1.00 0.00 C ATOM 296 CE3 TRP A 16 7.953 -5.978 4.953 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.452 -5.954 6.272 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.049 -6.640 4.432 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.284 -6.624 5.091 1.00 0.00 C ATOM 0 H TRP A 16 3.326 -4.265 6.189 1.00 0.00 H new ATOM 0 HA TRP A 16 5.202 -6.272 6.998 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.610 -4.143 5.620 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.502 -3.255 7.127 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.557 -3.472 8.846 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.973 -4.369 8.618 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.004 -5.996 4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.406 -5.943 6.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 8.951 -7.179 3.501 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.121 -7.151 4.658 1.00 0.00 H new ATOM 310 N ASN A 17 3.626 -4.645 9.263 1.00 0.00 N ATOM 311 CA ASN A 17 3.415 -4.491 10.696 1.00 0.00 C ATOM 312 C ASN A 17 2.920 -5.799 11.303 1.00 0.00 C ATOM 313 O ASN A 17 3.184 -6.094 12.469 1.00 0.00 O ATOM 314 CB ASN A 17 2.407 -3.373 10.969 1.00 0.00 C ATOM 315 CG ASN A 17 2.979 -1.997 10.690 1.00 0.00 C ATOM 316 OD1 ASN A 17 4.010 -1.863 10.030 1.00 0.00 O ATOM 317 ND2 ASN A 17 2.311 -0.965 11.193 1.00 0.00 N ATOM 0 H ASN A 17 2.854 -4.311 8.686 1.00 0.00 H new ATOM 0 HA ASN A 17 4.366 -4.227 11.158 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.522 -3.527 10.352 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.084 -3.425 12.009 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.648 -0.015 11.038 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.461 -1.123 11.734 1.00 0.00 H new ATOM 324 N ASP A 18 2.204 -6.583 10.501 1.00 0.00 N ATOM 325 CA ASP A 18 1.676 -7.863 10.955 1.00 0.00 C ATOM 326 C ASP A 18 2.741 -8.951 10.866 1.00 0.00 C ATOM 327 O ASP A 18 2.722 -9.916 11.631 1.00 0.00 O ATOM 328 CB ASP A 18 0.455 -8.259 10.123 1.00 0.00 C ATOM 329 CG ASP A 18 -0.676 -7.256 10.242 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.398 -6.039 10.192 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.839 -7.688 10.385 1.00 0.00 O ATOM 0 H ASP A 18 1.977 -6.353 9.534 1.00 0.00 H new ATOM 0 HA ASP A 18 1.377 -7.756 11.998 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.746 -8.352 9.077 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.103 -9.239 10.444 1.00 0.00 H new ATOM 336 N LYS A 19 3.671 -8.790 9.928 1.00 0.00 N ATOM 337 CA LYS A 19 4.744 -9.759 9.740 1.00 0.00 C ATOM 338 C LYS A 19 5.583 -9.895 11.007 1.00 0.00 C ATOM 339 O LYS A 19 5.399 -9.150 11.970 1.00 0.00 O ATOM 340 CB LYS A 19 5.634 -9.343 8.568 1.00 0.00 C ATOM 341 CG LYS A 19 6.322 -10.512 7.881 1.00 0.00 C ATOM 342 CD LYS A 19 6.576 -10.221 6.411 1.00 0.00 C ATOM 343 CE LYS A 19 7.683 -9.196 6.228 1.00 0.00 C ATOM 344 NZ LYS A 19 9.034 -9.817 6.305 1.00 0.00 N ATOM 0 H LYS A 19 3.702 -7.997 9.287 1.00 0.00 H new ATOM 0 HA LYS A 19 4.292 -10.726 9.520 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.030 -8.807 7.836 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.392 -8.647 8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.268 -10.724 8.380 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.705 -11.406 7.975 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.845 -11.144 5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.660 -9.855 5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.565 -8.703 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.594 -8.425 6.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.753 -9.120 6.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.217 -10.131 7.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.077 -10.635 5.664 1.00 0.00 H new HETATM 358 N NH2 A 20 6.506 -10.850 11.003 1.00 0.00 N TER 361 NH2 A 20