USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 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+ 144:sc= 0.0313 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0372) 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 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -146:sc= -0.294 (180deg=-1.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.624 14.254 9.515 1.00 0.00 N ATOM 2 CA ALA A 1 -0.955 13.344 8.550 1.00 0.00 C ATOM 3 C ALA A 1 -0.737 14.034 7.208 1.00 0.00 C ATOM 4 O ALA A 1 -1.525 14.887 6.802 1.00 0.00 O ATOM 5 CB ALA A 1 -1.777 12.077 8.364 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.279 13.708 10.110 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.908 14.710 10.116 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.154 14.982 8.995 1.00 0.00 H new ATOM 0 HA ALA A 1 0.020 13.076 8.956 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.276 11.419 7.654 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.881 11.567 9.322 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.765 12.337 7.983 1.00 0.00 H new ATOM 13 N LYS A 2 0.338 13.657 6.523 1.00 0.00 N ATOM 14 CA LYS A 2 0.661 14.239 5.225 1.00 0.00 C ATOM 15 C LYS A 2 0.228 13.312 4.093 1.00 0.00 C ATOM 16 O LYS A 2 1.027 12.955 3.227 1.00 0.00 O ATOM 17 CB LYS A 2 2.162 14.520 5.129 1.00 0.00 C ATOM 18 CG LYS A 2 3.028 13.293 5.365 1.00 0.00 C ATOM 19 CD LYS A 2 4.487 13.570 5.040 1.00 0.00 C ATOM 20 CE LYS A 2 4.863 13.038 3.666 1.00 0.00 C ATOM 21 NZ LYS A 2 6.227 13.472 3.256 1.00 0.00 N ATOM 0 H LYS A 2 1.000 12.951 6.845 1.00 0.00 H new ATOM 0 HA LYS A 2 0.118 15.179 5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.384 14.927 4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.427 15.287 5.857 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.939 12.978 6.405 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.667 12.468 4.750 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.672 14.644 5.079 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.123 13.110 5.796 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.815 11.949 3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.136 13.384 2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.445 13.088 2.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.266 14.511 3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.924 13.120 3.943 1.00 0.00 H new ATOM 35 N LYS A 3 -1.046 12.926 4.108 1.00 0.00 N ATOM 36 CA LYS A 3 -1.599 12.038 3.086 1.00 0.00 C ATOM 37 C LYS A 3 -0.689 10.854 2.827 1.00 0.00 C ATOM 38 O LYS A 3 -0.581 10.371 1.699 1.00 0.00 O ATOM 39 CB LYS A 3 -1.861 12.805 1.787 1.00 0.00 C ATOM 40 CG LYS A 3 -0.596 13.260 1.077 1.00 0.00 C ATOM 41 CD LYS A 3 -0.893 13.749 -0.332 1.00 0.00 C ATOM 42 CE LYS A 3 -1.593 15.098 -0.316 1.00 0.00 C ATOM 43 NZ LYS A 3 -3.066 14.962 -0.485 1.00 0.00 N ATOM 0 H LYS A 3 -1.718 13.215 4.819 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.547 11.654 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.437 12.172 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.476 13.677 2.009 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.124 14.059 1.649 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.115 12.435 1.035 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.037 13.827 -0.895 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.518 13.020 -0.848 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.381 15.606 0.625 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.193 15.724 -1.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.543 15.768 -0.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.299 14.945 -1.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.386 14.077 -0.042 1.00 0.00 H new ATOM 57 N VAL A 4 -0.090 10.344 3.894 1.00 0.00 N ATOM 58 CA VAL A 4 0.748 9.160 3.788 1.00 0.00 C ATOM 59 C VAL A 4 -0.141 7.995 3.371 1.00 0.00 C ATOM 60 O VAL A 4 0.329 6.942 2.940 1.00 0.00 O ATOM 61 CB VAL A 4 1.447 8.824 5.119 1.00 0.00 C ATOM 62 CG1 VAL A 4 2.403 7.655 4.941 1.00 0.00 C ATOM 63 CG2 VAL A 4 2.179 10.043 5.660 1.00 0.00 C ATOM 0 H VAL A 4 -0.168 10.728 4.836 1.00 0.00 H new ATOM 0 HA VAL A 4 1.531 9.347 3.053 1.00 0.00 H new ATOM 0 HB VAL A 4 0.687 8.534 5.844 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.887 7.433 5.892 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.848 6.780 4.603 1.00 0.00 H new ATOM 0 HG13 VAL A 4 3.160 7.913 4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.667 9.787 6.601 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.929 10.367 4.939 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.466 10.850 5.829 1.00 0.00 H new ATOM 73 N PHE A 5 -1.448 8.233 3.498 1.00 0.00 N ATOM 74 CA PHE A 5 -2.482 7.281 3.143 1.00 0.00 C ATOM 75 C PHE A 5 -2.191 6.600 1.815 1.00 0.00 C ATOM 76 O PHE A 5 -2.589 5.459 1.582 1.00 0.00 O ATOM 77 CB PHE A 5 -3.817 8.027 3.081 1.00 0.00 C ATOM 78 CG PHE A 5 -5.008 7.129 2.910 1.00 0.00 C ATOM 79 CD1 PHE A 5 -5.219 6.064 3.771 1.00 0.00 C ATOM 80 CD2 PHE A 5 -5.918 7.349 1.887 1.00 0.00 C ATOM 81 CE1 PHE A 5 -6.314 5.235 3.615 1.00 0.00 C ATOM 82 CE2 PHE A 5 -7.015 6.524 1.727 1.00 0.00 C ATOM 83 CZ PHE A 5 -7.213 5.466 2.592 1.00 0.00 C ATOM 0 H PHE A 5 -1.816 9.113 3.859 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.519 6.495 3.898 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.940 8.608 3.995 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.788 8.737 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.520 5.880 4.573 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.768 8.175 1.207 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.467 4.408 4.292 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.717 6.706 0.926 1.00 0.00 H new ATOM 0 HZ PHE A 5 -8.070 4.820 2.469 1.00 0.00 H new ATOM 93 N LYS A 6 -1.487 7.310 0.961 1.00 0.00 N ATOM 94 CA LYS A 6 -1.120 6.791 -0.350 1.00 0.00 C ATOM 95 C LYS A 6 -0.137 5.640 -0.204 1.00 0.00 C ATOM 96 O LYS A 6 -0.257 4.619 -0.877 1.00 0.00 O ATOM 97 CB LYS A 6 -0.516 7.899 -1.216 1.00 0.00 C ATOM 98 CG LYS A 6 -1.019 7.892 -2.651 1.00 0.00 C ATOM 99 CD LYS A 6 -1.899 9.099 -2.942 1.00 0.00 C ATOM 100 CE LYS A 6 -3.248 8.988 -2.250 1.00 0.00 C ATOM 101 NZ LYS A 6 -4.378 9.140 -3.208 1.00 0.00 N ATOM 0 H LYS A 6 -1.153 8.255 1.147 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.021 6.422 -0.841 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.742 8.865 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.569 7.795 -1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.170 7.887 -3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.582 6.977 -2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.394 10.007 -2.612 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.048 9.191 -4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.322 8.021 -1.752 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.323 9.752 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.280 9.058 -2.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.323 10.073 -3.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.322 8.396 -3.932 1.00 0.00 H new ATOM 115 N ARG A 7 0.827 5.802 0.694 1.00 0.00 N ATOM 116 CA ARG A 7 1.812 4.759 0.934 1.00 0.00 C ATOM 117 C ARG A 7 1.127 3.514 1.480 1.00 0.00 C ATOM 118 O ARG A 7 1.588 2.393 1.265 1.00 0.00 O ATOM 119 CB ARG A 7 2.879 5.240 1.916 1.00 0.00 C ATOM 120 CG ARG A 7 3.791 6.315 1.348 1.00 0.00 C ATOM 121 CD ARG A 7 3.248 7.709 1.620 1.00 0.00 C ATOM 122 NE ARG A 7 2.721 8.337 0.411 1.00 0.00 N ATOM 123 CZ ARG A 7 3.481 8.915 -0.516 1.00 0.00 C ATOM 124 NH1 ARG A 7 4.800 8.950 -0.376 1.00 0.00 N ATOM 125 NH2 ARG A 7 2.920 9.460 -1.587 1.00 0.00 N ATOM 0 H ARG A 7 0.946 6.640 1.263 1.00 0.00 H new ATOM 0 HA ARG A 7 2.297 4.517 -0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.390 5.626 2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.485 4.389 2.227 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.785 6.219 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.901 6.170 0.273 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.460 7.651 2.371 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.040 8.332 2.036 1.00 0.00 H new ATOM 0 HE ARG A 7 1.711 8.332 0.269 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.237 8.532 0.446 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.377 9.394 -1.090 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.907 9.436 -1.700 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.502 9.903 -2.298 1.00 0.00 H new ATOM 139 N LEU A 8 0.016 3.720 2.183 1.00 0.00 N ATOM 140 CA LEU A 8 -0.739 2.615 2.754 1.00 0.00 C ATOM 141 C LEU A 8 -1.343 1.755 1.651 1.00 0.00 C ATOM 142 O LEU A 8 -1.333 0.527 1.737 1.00 0.00 O ATOM 143 CB LEU A 8 -1.839 3.139 3.680 1.00 0.00 C ATOM 144 CG LEU A 8 -1.971 2.396 5.013 1.00 0.00 C ATOM 145 CD1 LEU A 8 -1.722 3.340 6.181 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.344 1.751 5.133 1.00 0.00 C ATOM 0 H LEU A 8 -0.379 4.642 2.369 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.056 2.000 3.340 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.649 4.192 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.792 3.084 3.154 1.00 0.00 H new ATOM 0 HG LEU A 8 -1.217 1.609 5.041 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.821 2.793 7.119 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.716 3.754 6.106 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.451 4.150 6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.418 1.228 6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -4.114 2.521 5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.485 1.041 4.318 1.00 0.00 H new ATOM 158 N GLU A 9 -1.861 2.401 0.608 1.00 0.00 N ATOM 159 CA GLU A 9 -2.452 1.669 -0.503 1.00 0.00 C ATOM 160 C GLU A 9 -1.380 0.869 -1.235 1.00 0.00 C ATOM 161 O GLU A 9 -1.664 -0.175 -1.823 1.00 0.00 O ATOM 162 CB GLU A 9 -3.171 2.621 -1.467 1.00 0.00 C ATOM 163 CG GLU A 9 -2.240 3.493 -2.296 1.00 0.00 C ATOM 164 CD GLU A 9 -2.619 3.519 -3.764 1.00 0.00 C ATOM 165 OE1 GLU A 9 -3.004 2.457 -4.297 1.00 0.00 O ATOM 166 OE2 GLU A 9 -2.531 4.602 -4.381 1.00 0.00 O ATOM 0 H GLU A 9 -1.882 3.416 0.512 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.193 0.976 -0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.796 2.034 -2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.838 3.265 -0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.254 4.510 -1.903 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.219 3.126 -2.195 1.00 0.00 H new ATOM 173 N LYS A 10 -0.142 1.356 -1.180 1.00 0.00 N ATOM 174 CA LYS A 10 0.970 0.673 -1.822 1.00 0.00 C ATOM 175 C LYS A 10 1.292 -0.614 -1.077 1.00 0.00 C ATOM 176 O LYS A 10 1.554 -1.650 -1.688 1.00 0.00 O ATOM 177 CB LYS A 10 2.203 1.578 -1.868 1.00 0.00 C ATOM 178 CG LYS A 10 3.398 0.944 -2.563 1.00 0.00 C ATOM 179 CD LYS A 10 4.268 0.169 -1.585 1.00 0.00 C ATOM 180 CE LYS A 10 5.607 0.855 -1.365 1.00 0.00 C ATOM 181 NZ LYS A 10 6.668 0.299 -2.249 1.00 0.00 N ATOM 0 H LYS A 10 0.112 2.218 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 10 0.683 0.429 -2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.944 2.504 -2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.485 1.845 -0.850 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.049 0.275 -3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.993 1.720 -3.045 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.748 0.071 -0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.433 -0.840 -1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.502 1.924 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.906 0.741 -0.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.565 0.793 -2.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.786 -0.716 -2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.395 0.430 -3.244 1.00 0.00 H new ATOM 195 N LEU A 11 1.255 -0.545 0.251 1.00 0.00 N ATOM 196 CA LEU A 11 1.527 -1.711 1.078 1.00 0.00 C ATOM 197 C LEU A 11 0.481 -2.788 0.824 1.00 0.00 C ATOM 198 O LEU A 11 0.770 -3.981 0.909 1.00 0.00 O ATOM 199 CB LEU A 11 1.540 -1.327 2.559 1.00 0.00 C ATOM 200 CG LEU A 11 2.762 -0.523 3.009 1.00 0.00 C ATOM 201 CD1 LEU A 11 2.553 0.022 4.413 1.00 0.00 C ATOM 202 CD2 LEU A 11 4.016 -1.383 2.949 1.00 0.00 C ATOM 0 H LEU A 11 1.040 0.304 0.774 1.00 0.00 H new ATOM 0 HA LEU A 11 2.509 -2.103 0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.643 -0.748 2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.484 -2.238 3.155 1.00 0.00 H new ATOM 0 HG LEU A 11 2.891 0.320 2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.432 0.591 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.678 0.672 4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.399 -0.806 5.105 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.876 -0.796 3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.898 -2.245 3.606 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.174 -1.725 1.926 1.00 0.00 H new ATOM 214 N PHE A 12 -0.735 -2.357 0.499 1.00 0.00 N ATOM 215 CA PHE A 12 -1.819 -3.287 0.219 1.00 0.00 C ATOM 216 C PHE A 12 -1.520 -4.077 -1.048 1.00 0.00 C ATOM 217 O PHE A 12 -1.886 -5.247 -1.163 1.00 0.00 O ATOM 218 CB PHE A 12 -3.143 -2.535 0.070 1.00 0.00 C ATOM 219 CG PHE A 12 -4.334 -3.440 -0.079 1.00 0.00 C ATOM 220 CD1 PHE A 12 -4.913 -4.032 1.032 1.00 0.00 C ATOM 221 CD2 PHE A 12 -4.872 -3.698 -1.329 1.00 0.00 C ATOM 222 CE1 PHE A 12 -6.008 -4.864 0.898 1.00 0.00 C ATOM 223 CE2 PHE A 12 -5.967 -4.530 -1.469 1.00 0.00 C ATOM 224 CZ PHE A 12 -6.536 -5.114 -0.354 1.00 0.00 C ATOM 0 H PHE A 12 -0.991 -1.373 0.424 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.905 -3.981 1.055 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.289 -1.896 0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.084 -1.880 -0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.504 -3.841 2.013 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.431 -3.244 -2.204 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.451 -5.319 1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.377 -4.723 -2.449 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.392 -5.764 -0.461 1.00 0.00 H new ATOM 234 N SER A 13 -0.842 -3.433 -1.994 1.00 0.00 N ATOM 235 CA SER A 13 -0.484 -4.083 -3.247 1.00 0.00 C ATOM 236 C SER A 13 0.494 -5.221 -2.991 1.00 0.00 C ATOM 237 O SER A 13 0.449 -6.255 -3.658 1.00 0.00 O ATOM 238 CB SER A 13 0.128 -3.072 -4.218 1.00 0.00 C ATOM 239 OG SER A 13 0.757 -3.727 -5.307 1.00 0.00 O ATOM 0 H SER A 13 -0.531 -2.465 -1.915 1.00 0.00 H new ATOM 0 HA SER A 13 -1.390 -4.492 -3.695 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.649 -2.405 -4.591 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.855 -2.453 -3.693 1.00 0.00 H new ATOM 0 HG SER A 13 1.139 -3.059 -5.914 1.00 0.00 H new ATOM 245 N LYS A 14 1.372 -5.029 -2.011 1.00 0.00 N ATOM 246 CA LYS A 14 2.352 -6.047 -1.660 1.00 0.00 C ATOM 247 C LYS A 14 1.657 -7.282 -1.101 1.00 0.00 C ATOM 248 O LYS A 14 2.122 -8.406 -1.284 1.00 0.00 O ATOM 249 CB LYS A 14 3.352 -5.499 -0.639 1.00 0.00 C ATOM 250 CG LYS A 14 4.477 -4.690 -1.263 1.00 0.00 C ATOM 251 CD LYS A 14 5.596 -4.432 -0.268 1.00 0.00 C ATOM 252 CE LYS A 14 6.514 -5.636 -0.136 1.00 0.00 C ATOM 253 NZ LYS A 14 7.904 -5.240 0.220 1.00 0.00 N ATOM 0 H LYS A 14 1.424 -4.180 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 14 2.894 -6.328 -2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.820 -4.873 0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.781 -6.331 -0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.873 -5.223 -2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.085 -3.740 -1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.175 -3.565 -0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.170 -4.190 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.122 -6.309 0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.524 -6.189 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.497 -6.090 0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.288 -4.618 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.899 -4.734 1.129 1.00 0.00 H new ATOM 267 N ILE A 15 0.531 -7.064 -0.427 1.00 0.00 N ATOM 268 CA ILE A 15 -0.235 -8.160 0.147 1.00 0.00 C ATOM 269 C ILE A 15 -0.849 -9.016 -0.953 1.00 0.00 C ATOM 270 O ILE A 15 -0.975 -10.232 -0.811 1.00 0.00 O ATOM 271 CB ILE A 15 -1.354 -7.646 1.074 1.00 0.00 C ATOM 272 CG1 ILE A 15 -0.789 -6.651 2.089 1.00 0.00 C ATOM 273 CG2 ILE A 15 -2.030 -8.810 1.785 1.00 0.00 C ATOM 274 CD1 ILE A 15 -1.834 -6.088 3.028 1.00 0.00 C ATOM 0 H ILE A 15 0.132 -6.139 -0.267 1.00 0.00 H new ATOM 0 HA ILE A 15 0.456 -8.761 0.738 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.100 -7.133 0.468 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.013 -7.143 2.675 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.312 -5.830 1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.818 -8.431 2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.463 -9.485 1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.294 -9.349 2.382 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.363 -5.390 3.720 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.598 -5.567 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.294 -6.901 3.590 1.00 0.00 H new ATOM 286 N TRP A 16 -1.220 -8.372 -2.056 1.00 0.00 N ATOM 287 CA TRP A 16 -1.810 -9.077 -3.185 1.00 0.00 C ATOM 288 C TRP A 16 -0.769 -9.964 -3.857 1.00 0.00 C ATOM 289 O TRP A 16 -1.090 -11.032 -4.378 1.00 0.00 O ATOM 290 CB TRP A 16 -2.388 -8.081 -4.194 1.00 0.00 C ATOM 291 CG TRP A 16 -3.844 -8.299 -4.474 1.00 0.00 C ATOM 292 CD1 TRP A 16 -4.465 -8.224 -5.688 1.00 0.00 C ATOM 293 CD2 TRP A 16 -4.862 -8.625 -3.521 1.00 0.00 C ATOM 294 NE1 TRP A 16 -5.807 -8.484 -5.548 1.00 0.00 N ATOM 295 CE2 TRP A 16 -6.075 -8.734 -4.227 1.00 0.00 C ATOM 296 CE3 TRP A 16 -4.865 -8.838 -2.140 1.00 0.00 C ATOM 297 CZ2 TRP A 16 -7.278 -9.045 -3.598 1.00 0.00 C ATOM 298 CZ3 TRP A 16 -6.060 -9.146 -1.516 1.00 0.00 C ATOM 299 CH2 TRP A 16 -7.251 -9.248 -2.245 1.00 0.00 C ATOM 0 H TRP A 16 -1.122 -7.366 -2.190 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.620 -9.706 -2.815 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -2.245 -7.068 -3.817 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.830 -8.155 -5.128 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.973 -7.994 -6.622 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -6.492 -8.490 -6.304 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -3.951 -8.763 -1.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -8.198 -9.123 -4.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -6.075 -9.311 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -8.168 -9.492 -1.729 1.00 0.00 H new ATOM 310 N ASN A 17 0.483 -9.517 -3.831 1.00 0.00 N ATOM 311 CA ASN A 17 1.575 -10.274 -4.428 1.00 0.00 C ATOM 312 C ASN A 17 1.896 -11.503 -3.583 1.00 0.00 C ATOM 313 O ASN A 17 2.358 -12.521 -4.099 1.00 0.00 O ATOM 314 CB ASN A 17 2.819 -9.395 -4.569 1.00 0.00 C ATOM 315 CG ASN A 17 3.553 -9.637 -5.873 1.00 0.00 C ATOM 316 OD1 ASN A 17 3.327 -8.944 -6.865 1.00 0.00 O ATOM 317 ND2 ASN A 17 4.440 -10.626 -5.878 1.00 0.00 N ATOM 0 H ASN A 17 0.765 -8.635 -3.403 1.00 0.00 H new ATOM 0 HA ASN A 17 1.263 -10.602 -5.419 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.528 -8.346 -4.508 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.493 -9.588 -3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.965 -10.836 -6.727 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.596 -11.175 -5.033 1.00 0.00 H new ATOM 324 N TRP A 18 1.644 -11.400 -2.281 1.00 0.00 N ATOM 325 CA TRP A 18 1.902 -12.503 -1.363 1.00 0.00 C ATOM 326 C TRP A 18 0.797 -13.551 -1.453 1.00 0.00 C ATOM 327 O TRP A 18 1.036 -14.740 -1.240 1.00 0.00 O ATOM 328 CB TRP A 18 2.015 -11.981 0.072 1.00 0.00 C ATOM 329 CG TRP A 18 3.275 -12.407 0.762 1.00 0.00 C ATOM 330 CD1 TRP A 18 4.522 -11.879 0.590 1.00 0.00 C ATOM 331 CD2 TRP A 18 3.410 -13.451 1.733 1.00 0.00 C ATOM 332 NE1 TRP A 18 5.425 -12.531 1.396 1.00 0.00 N ATOM 333 CE2 TRP A 18 4.767 -13.500 2.107 1.00 0.00 C ATOM 334 CE3 TRP A 18 2.516 -14.349 2.324 1.00 0.00 C ATOM 335 CZ2 TRP A 18 5.249 -14.410 3.044 1.00 0.00 C ATOM 336 CZ3 TRP A 18 2.996 -15.252 3.254 1.00 0.00 C ATOM 337 CH2 TRP A 18 4.352 -15.277 3.606 1.00 0.00 C ATOM 0 H TRP A 18 1.262 -10.564 -1.839 1.00 0.00 H new ATOM 0 HA TRP A 18 2.845 -12.971 -1.646 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.966 -10.892 0.060 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.158 -12.332 0.647 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.764 -11.068 -0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.423 -12.327 1.455 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.469 -14.337 2.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.294 -14.431 3.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.314 -15.950 3.717 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.696 -15.995 4.336 1.00 0.00 H new ATOM 348 N LYS A 19 -0.415 -13.103 -1.770 1.00 0.00 N ATOM 349 CA LYS A 19 -1.556 -14.003 -1.888 1.00 0.00 C ATOM 350 C LYS A 19 -1.578 -14.677 -3.256 1.00 0.00 C ATOM 351 O LYS A 19 -1.179 -14.085 -4.259 1.00 0.00 O ATOM 352 CB LYS A 19 -2.861 -13.238 -1.662 1.00 0.00 C ATOM 353 CG LYS A 19 -3.209 -13.051 -0.192 1.00 0.00 C ATOM 354 CD LYS A 19 -4.572 -13.640 0.146 1.00 0.00 C ATOM 355 CE LYS A 19 -5.561 -12.561 0.558 1.00 0.00 C ATOM 356 NZ LYS A 19 -5.006 -11.676 1.619 1.00 0.00 N ATOM 0 H LYS A 19 -0.631 -12.122 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.459 -14.775 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.786 -12.260 -2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.675 -13.770 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.445 -13.524 0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.202 -11.988 0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.960 -14.180 -0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.466 -14.365 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.828 -11.961 -0.312 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.478 -13.027 0.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.771 -11.376 2.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.287 -12.195 2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.572 -10.839 1.181 1.00 0.00 H new HETATM 370 N NH2 A 20 -2.045 -15.920 -3.293 1.00 0.00 N TER 373 NH2 A 20