USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= -0.198 (180deg=-0.611) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -166:sc= -0.0371 (180deg=-0.236) 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= 0.0456 X(o=0.046,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -158:sc=-0.00724 (180deg=-0.421) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.270 7.136 -10.889 1.00 0.00 N ATOM 2 CA ALA A 1 -7.815 7.305 -10.636 1.00 0.00 C ATOM 3 C ALA A 1 -7.030 6.097 -11.133 1.00 0.00 C ATOM 4 O ALA A 1 -7.209 4.983 -10.641 1.00 0.00 O ATOM 5 CB ALA A 1 -7.561 7.525 -9.153 1.00 0.00 C ATOM 0 H1 ALA A 1 -9.782 7.972 -10.542 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.435 7.029 -11.910 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.613 6.289 -10.392 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.474 8.181 -11.187 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.492 7.647 -8.981 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.086 8.421 -8.823 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.923 6.664 -8.590 1.00 0.00 H new ATOM 13 N LYS A 2 -6.160 6.324 -12.112 1.00 0.00 N ATOM 14 CA LYS A 2 -5.347 5.251 -12.675 1.00 0.00 C ATOM 15 C LYS A 2 -4.014 5.119 -11.939 1.00 0.00 C ATOM 16 O LYS A 2 -3.121 4.398 -12.384 1.00 0.00 O ATOM 17 CB LYS A 2 -5.099 5.503 -14.164 1.00 0.00 C ATOM 18 CG LYS A 2 -5.351 4.285 -15.038 1.00 0.00 C ATOM 19 CD LYS A 2 -4.132 3.378 -15.096 1.00 0.00 C ATOM 20 CE LYS A 2 -2.962 4.062 -15.784 1.00 0.00 C ATOM 21 NZ LYS A 2 -3.376 4.739 -17.043 1.00 0.00 N ATOM 0 H LYS A 2 -6.000 7.240 -12.532 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.895 4.317 -12.554 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.741 6.318 -14.498 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.069 5.832 -14.302 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.203 3.727 -14.649 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.614 4.607 -16.045 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.843 3.090 -14.085 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.384 2.461 -15.629 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.520 4.793 -15.107 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.190 3.325 -16.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.533 4.970 -17.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.995 4.107 -17.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.890 5.614 -16.814 1.00 0.00 H new ATOM 35 N LYS A 3 -3.883 5.815 -10.813 1.00 0.00 N ATOM 36 CA LYS A 3 -2.658 5.767 -10.024 1.00 0.00 C ATOM 37 C LYS A 3 -2.961 5.517 -8.562 1.00 0.00 C ATOM 38 O LYS A 3 -2.265 6.012 -7.675 1.00 0.00 O ATOM 39 CB LYS A 3 -1.861 7.061 -10.190 1.00 0.00 C ATOM 40 CG LYS A 3 -2.682 8.317 -9.949 1.00 0.00 C ATOM 41 CD LYS A 3 -2.626 8.749 -8.493 1.00 0.00 C ATOM 42 CE LYS A 3 -3.218 10.136 -8.301 1.00 0.00 C ATOM 43 NZ LYS A 3 -4.692 10.143 -8.510 1.00 0.00 N ATOM 0 H LYS A 3 -4.610 6.418 -10.428 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.055 4.937 -10.391 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.018 7.050 -9.499 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.447 7.096 -11.198 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.311 9.122 -10.583 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.718 8.136 -10.236 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.170 8.032 -7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.591 8.743 -8.150 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.992 10.491 -7.296 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.749 10.831 -8.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.058 11.106 -8.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.907 9.828 -9.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.142 9.499 -7.828 1.00 0.00 H new ATOM 57 N VAL A 4 -3.964 4.687 -8.321 1.00 0.00 N ATOM 58 CA VAL A 4 -4.310 4.304 -6.961 1.00 0.00 C ATOM 59 C VAL A 4 -3.163 3.469 -6.404 1.00 0.00 C ATOM 60 O VAL A 4 -3.077 3.202 -5.206 1.00 0.00 O ATOM 61 CB VAL A 4 -5.620 3.494 -6.905 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.518 2.247 -7.771 1.00 0.00 C ATOM 63 CG2 VAL A 4 -5.964 3.129 -5.468 1.00 0.00 C ATOM 0 H VAL A 4 -4.549 4.268 -9.044 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.466 5.205 -6.368 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.424 4.115 -7.299 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.453 1.689 -7.717 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.327 2.536 -8.804 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.701 1.621 -7.412 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.892 2.558 -5.450 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.160 2.529 -5.043 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.087 4.039 -4.881 1.00 0.00 H new ATOM 73 N PHE A 5 -2.276 3.080 -7.321 1.00 0.00 N ATOM 74 CA PHE A 5 -1.095 2.293 -7.023 1.00 0.00 C ATOM 75 C PHE A 5 -0.386 2.786 -5.772 1.00 0.00 C ATOM 76 O PHE A 5 0.262 2.018 -5.062 1.00 0.00 O ATOM 77 CB PHE A 5 -0.159 2.357 -8.233 1.00 0.00 C ATOM 78 CG PHE A 5 1.043 1.464 -8.121 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.895 0.104 -7.900 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.322 1.985 -8.237 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.000 -0.719 -7.797 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.431 1.167 -8.135 1.00 0.00 C ATOM 83 CZ PHE A 5 3.270 -0.187 -7.914 1.00 0.00 C ATOM 0 H PHE A 5 -2.367 3.312 -8.310 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.393 1.263 -6.827 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.719 2.085 -9.128 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.176 3.386 -8.367 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.095 -0.317 -7.807 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.453 3.043 -8.409 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.871 -1.777 -7.625 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.422 1.586 -8.228 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.135 -0.829 -7.833 1.00 0.00 H new ATOM 93 N LYS A 6 -0.528 4.067 -5.511 1.00 0.00 N ATOM 94 CA LYS A 6 0.081 4.682 -4.340 1.00 0.00 C ATOM 95 C LYS A 6 -0.574 4.155 -3.074 1.00 0.00 C ATOM 96 O LYS A 6 0.105 3.812 -2.106 1.00 0.00 O ATOM 97 CB LYS A 6 -0.044 6.206 -4.406 1.00 0.00 C ATOM 98 CG LYS A 6 0.810 6.932 -3.380 1.00 0.00 C ATOM 99 CD LYS A 6 1.410 8.205 -3.955 1.00 0.00 C ATOM 100 CE LYS A 6 2.371 8.861 -2.977 1.00 0.00 C ATOM 101 NZ LYS A 6 1.754 9.049 -1.634 1.00 0.00 N ATOM 0 H LYS A 6 -1.062 4.711 -6.095 1.00 0.00 H new ATOM 0 HA LYS A 6 1.140 4.424 -4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.238 6.542 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.088 6.483 -4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.204 7.176 -2.508 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.609 6.274 -3.039 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.934 7.974 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.612 8.903 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.267 8.248 -2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.686 9.827 -3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.338 9.701 -1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.799 9.446 -1.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.694 8.131 -1.148 1.00 0.00 H new ATOM 115 N ARG A 7 -1.900 4.074 -3.094 1.00 0.00 N ATOM 116 CA ARG A 7 -2.643 3.564 -1.952 1.00 0.00 C ATOM 117 C ARG A 7 -2.228 2.127 -1.663 1.00 0.00 C ATOM 118 O ARG A 7 -2.239 1.685 -0.514 1.00 0.00 O ATOM 119 CB ARG A 7 -4.148 3.635 -2.214 1.00 0.00 C ATOM 120 CG ARG A 7 -4.830 4.809 -1.532 1.00 0.00 C ATOM 121 CD ARG A 7 -6.171 5.124 -2.174 1.00 0.00 C ATOM 122 NE ARG A 7 -7.008 5.957 -1.313 1.00 0.00 N ATOM 123 CZ ARG A 7 -7.710 5.488 -0.284 1.00 0.00 C ATOM 124 NH1 ARG A 7 -7.678 4.196 0.017 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.446 6.314 0.448 1.00 0.00 N ATOM 0 H ARG A 7 -2.479 4.354 -3.886 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.415 4.183 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.318 3.701 -3.289 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.612 2.709 -1.874 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.975 4.583 -0.476 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.185 5.686 -1.585 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.008 5.634 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.693 4.194 -2.397 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.057 6.956 -1.512 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.113 3.556 -0.541 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.218 3.843 0.807 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.474 7.308 0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.984 5.955 1.237 1.00 0.00 H new ATOM 139 N LEU A 8 -1.850 1.406 -2.716 1.00 0.00 N ATOM 140 CA LEU A 8 -1.418 0.024 -2.575 1.00 0.00 C ATOM 141 C LEU A 8 -0.158 -0.048 -1.723 1.00 0.00 C ATOM 142 O LEU A 8 0.011 -0.970 -0.924 1.00 0.00 O ATOM 143 CB LEU A 8 -1.167 -0.602 -3.950 1.00 0.00 C ATOM 144 CG LEU A 8 -1.887 -1.931 -4.196 1.00 0.00 C ATOM 145 CD1 LEU A 8 -3.059 -1.737 -5.147 1.00 0.00 C ATOM 146 CD2 LEU A 8 -0.921 -2.970 -4.746 1.00 0.00 C ATOM 0 H LEU A 8 -1.835 1.758 -3.673 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.209 -0.539 -2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.474 0.108 -4.718 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.095 -0.759 -4.071 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.274 -2.292 -3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.558 -2.692 -5.309 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.765 -1.028 -4.715 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.695 -1.351 -6.099 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.452 -3.907 -4.914 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.503 -2.616 -5.688 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.115 -3.133 -4.030 1.00 0.00 H new ATOM 158 N GLU A 9 0.722 0.936 -1.891 1.00 0.00 N ATOM 159 CA GLU A 9 1.959 0.983 -1.124 1.00 0.00 C ATOM 160 C GLU A 9 1.654 1.195 0.352 1.00 0.00 C ATOM 161 O GLU A 9 2.355 0.678 1.223 1.00 0.00 O ATOM 162 CB GLU A 9 2.870 2.099 -1.640 1.00 0.00 C ATOM 163 CG GLU A 9 4.346 1.736 -1.621 1.00 0.00 C ATOM 164 CD GLU A 9 5.066 2.286 -0.405 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.788 1.809 0.716 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.907 3.193 -0.573 1.00 0.00 O ATOM 0 H GLU A 9 0.601 1.707 -2.548 1.00 0.00 H new ATOM 0 HA GLU A 9 2.476 0.031 -1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.579 2.352 -2.660 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.716 2.992 -1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.450 0.651 -1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.822 2.118 -2.524 1.00 0.00 H new ATOM 173 N LYS A 10 0.593 1.946 0.627 1.00 0.00 N ATOM 174 CA LYS A 10 0.186 2.210 1.999 1.00 0.00 C ATOM 175 C LYS A 10 -0.301 0.925 2.651 1.00 0.00 C ATOM 176 O LYS A 10 -0.027 0.668 3.823 1.00 0.00 O ATOM 177 CB LYS A 10 -0.912 3.274 2.038 1.00 0.00 C ATOM 178 CG LYS A 10 -1.181 3.820 3.431 1.00 0.00 C ATOM 179 CD LYS A 10 -0.454 5.134 3.665 1.00 0.00 C ATOM 180 CE LYS A 10 -1.383 6.325 3.486 1.00 0.00 C ATOM 181 NZ LYS A 10 -0.909 7.517 4.242 1.00 0.00 N ATOM 0 H LYS A 10 0.002 2.381 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 10 1.046 2.585 2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.631 4.098 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.833 2.849 1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.253 3.967 3.564 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.864 3.090 4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.036 5.145 4.672 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.383 5.217 2.971 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.456 6.572 2.427 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.385 6.057 3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.569 8.307 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.863 7.289 5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.037 7.788 3.905 1.00 0.00 H new ATOM 195 N LEU A 11 -1.012 0.110 1.877 1.00 0.00 N ATOM 196 CA LEU A 11 -1.517 -1.159 2.380 1.00 0.00 C ATOM 197 C LEU A 11 -0.365 -2.111 2.664 1.00 0.00 C ATOM 198 O LEU A 11 -0.501 -3.058 3.438 1.00 0.00 O ATOM 199 CB LEU A 11 -2.492 -1.787 1.382 1.00 0.00 C ATOM 200 CG LEU A 11 -3.965 -1.444 1.612 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.251 -0.011 1.190 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.861 -2.413 0.856 1.00 0.00 C ATOM 0 H LEU A 11 -1.249 0.306 0.905 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.053 -0.970 3.310 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.214 -1.470 0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.377 -2.870 1.418 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.179 -1.537 2.677 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.303 0.215 1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.634 0.671 1.775 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.021 0.109 0.131 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.905 -2.155 1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.645 -2.351 -0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.675 -3.429 1.205 1.00 0.00 H new ATOM 214 N PHE A 12 0.775 -1.839 2.043 1.00 0.00 N ATOM 215 CA PHE A 12 1.963 -2.656 2.238 1.00 0.00 C ATOM 216 C PHE A 12 2.559 -2.389 3.613 1.00 0.00 C ATOM 217 O PHE A 12 3.130 -3.282 4.239 1.00 0.00 O ATOM 218 CB PHE A 12 2.998 -2.368 1.150 1.00 0.00 C ATOM 219 CG PHE A 12 3.975 -3.489 0.939 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.888 -3.825 1.926 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.979 -4.208 -0.246 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.787 -4.856 1.735 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.877 -5.240 -0.442 1.00 0.00 C ATOM 224 CZ PHE A 12 5.782 -5.565 0.549 1.00 0.00 C ATOM 0 H PHE A 12 0.901 -1.058 1.399 1.00 0.00 H new ATOM 0 HA PHE A 12 1.677 -3.706 2.173 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.481 -2.167 0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.547 -1.463 1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.897 -3.274 2.855 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.273 -3.959 -1.024 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.493 -5.108 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.871 -5.792 -1.370 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.484 -6.371 0.397 1.00 0.00 H new ATOM 234 N SER A 13 2.409 -1.153 4.085 1.00 0.00 N ATOM 235 CA SER A 13 2.922 -0.775 5.394 1.00 0.00 C ATOM 236 C SER A 13 2.178 -1.528 6.488 1.00 0.00 C ATOM 237 O SER A 13 2.759 -1.897 7.508 1.00 0.00 O ATOM 238 CB SER A 13 2.784 0.734 5.607 1.00 0.00 C ATOM 239 OG SER A 13 3.344 1.128 6.848 1.00 0.00 O ATOM 0 H SER A 13 1.938 -0.401 3.581 1.00 0.00 H new ATOM 0 HA SER A 13 3.979 -1.038 5.441 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.281 1.266 4.795 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.731 1.014 5.574 1.00 0.00 H new ATOM 0 HG SER A 13 3.244 2.097 6.959 1.00 0.00 H new ATOM 245 N LYS A 14 0.888 -1.765 6.263 1.00 0.00 N ATOM 246 CA LYS A 14 0.070 -2.488 7.226 1.00 0.00 C ATOM 247 C LYS A 14 0.570 -3.919 7.369 1.00 0.00 C ATOM 248 O LYS A 14 0.517 -4.502 8.452 1.00 0.00 O ATOM 249 CB LYS A 14 -1.399 -2.479 6.795 1.00 0.00 C ATOM 250 CG LYS A 14 -2.333 -1.874 7.831 1.00 0.00 C ATOM 251 CD LYS A 14 -3.100 -2.947 8.586 1.00 0.00 C ATOM 252 CE LYS A 14 -4.175 -2.343 9.475 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.681 -3.319 10.479 1.00 0.00 N ATOM 0 H LYS A 14 0.390 -1.467 5.424 1.00 0.00 H new ATOM 0 HA LYS A 14 0.149 -1.990 8.192 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.492 -1.921 5.864 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.714 -3.501 6.587 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.757 -1.274 8.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.036 -1.201 7.340 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.558 -3.636 7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.408 -3.530 9.194 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.772 -1.470 9.989 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.003 -1.996 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.412 -2.867 11.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.089 -4.141 9.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.896 -3.632 11.085 1.00 0.00 H new ATOM 267 N ILE A 15 1.069 -4.476 6.270 1.00 0.00 N ATOM 268 CA ILE A 15 1.594 -5.833 6.279 1.00 0.00 C ATOM 269 C ILE A 15 2.820 -5.918 7.178 1.00 0.00 C ATOM 270 O ILE A 15 3.078 -6.950 7.798 1.00 0.00 O ATOM 271 CB ILE A 15 1.967 -6.308 4.861 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.794 -6.095 3.902 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.382 -7.772 4.884 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.096 -6.504 2.477 1.00 0.00 C ATOM 0 H ILE A 15 1.120 -4.008 5.365 1.00 0.00 H new ATOM 0 HA ILE A 15 0.809 -6.484 6.663 1.00 0.00 H new ATOM 0 HB ILE A 15 2.812 -5.717 4.507 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.065 -6.663 4.260 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.510 -5.043 3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.642 -8.092 3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.245 -7.895 5.538 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.556 -8.379 5.255 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.220 -6.325 1.854 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.935 -5.919 2.100 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.351 -7.563 2.449 1.00 0.00 H new ATOM 286 N TRP A 16 3.567 -4.820 7.253 1.00 0.00 N ATOM 287 CA TRP A 16 4.759 -4.768 8.089 1.00 0.00 C ATOM 288 C TRP A 16 4.380 -4.724 9.565 1.00 0.00 C ATOM 289 O TRP A 16 5.197 -5.018 10.438 1.00 0.00 O ATOM 290 CB TRP A 16 5.614 -3.552 7.728 1.00 0.00 C ATOM 291 CG TRP A 16 6.722 -3.869 6.770 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.417 -5.040 6.678 1.00 0.00 C ATOM 293 CD2 TRP A 16 7.264 -3.000 5.769 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.358 -4.953 5.680 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.283 -3.711 5.107 1.00 0.00 C ATOM 296 CE3 TRP A 16 6.985 -1.691 5.367 1.00 0.00 C ATOM 297 CZ2 TRP A 16 9.024 -3.155 4.067 1.00 0.00 C ATOM 298 CZ3 TRP A 16 7.721 -1.140 4.334 1.00 0.00 C ATOM 299 CH2 TRP A 16 8.729 -1.872 3.694 1.00 0.00 C ATOM 0 H TRP A 16 3.368 -3.958 6.746 1.00 0.00 H new ATOM 0 HA TRP A 16 5.341 -5.671 7.907 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.975 -2.784 7.292 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.040 -3.133 8.639 1.00 0.00 H new ATOM 0 HD1 TRP A 16 7.252 -5.908 7.299 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.006 -5.693 5.410 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.209 -1.120 5.854 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 9.803 -3.716 3.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 7.515 -0.129 4.016 1.00 0.00 H new ATOM 0 HH2 TRP A 16 9.285 -1.414 2.889 1.00 0.00 H new ATOM 310 N ASN A 17 3.132 -4.362 9.832 1.00 0.00 N ATOM 311 CA ASN A 17 2.632 -4.286 11.198 1.00 0.00 C ATOM 312 C ASN A 17 2.240 -5.670 11.703 1.00 0.00 C ATOM 313 O ASN A 17 2.333 -5.957 12.897 1.00 0.00 O ATOM 314 CB ASN A 17 1.431 -3.341 11.273 1.00 0.00 C ATOM 315 CG ASN A 17 1.442 -2.489 12.527 1.00 0.00 C ATOM 316 OD1 ASN A 17 1.136 -1.297 12.484 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.796 -3.097 13.653 1.00 0.00 N ATOM 0 H ASN A 17 2.446 -4.116 9.118 1.00 0.00 H new ATOM 0 HA ASN A 17 3.428 -3.896 11.833 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.427 -2.693 10.397 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.511 -3.924 11.242 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.822 -2.574 14.528 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.042 -4.087 13.643 1.00 0.00 H new ATOM 324 N ASP A 18 1.803 -6.527 10.784 1.00 0.00 N ATOM 325 CA ASP A 18 1.399 -7.883 11.134 1.00 0.00 C ATOM 326 C ASP A 18 2.606 -8.815 11.173 1.00 0.00 C ATOM 327 O ASP A 18 2.626 -9.790 11.924 1.00 0.00 O ATOM 328 CB ASP A 18 0.368 -8.405 10.131 1.00 0.00 C ATOM 329 CG ASP A 18 -0.726 -9.217 10.797 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.422 -9.934 11.773 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.886 -9.136 10.341 1.00 0.00 O ATOM 0 H ASP A 18 1.720 -6.305 9.792 1.00 0.00 H new ATOM 0 HA ASP A 18 0.949 -7.858 12.126 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.079 -7.563 9.602 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.870 -9.020 9.385 1.00 0.00 H new ATOM 336 N LYS A 19 3.611 -8.510 10.357 1.00 0.00 N ATOM 337 CA LYS A 19 4.822 -9.321 10.299 1.00 0.00 C ATOM 338 C LYS A 19 5.694 -9.086 11.528 1.00 0.00 C ATOM 339 O LYS A 19 5.990 -10.015 12.279 1.00 0.00 O ATOM 340 CB LYS A 19 5.613 -9.002 9.029 1.00 0.00 C ATOM 341 CG LYS A 19 6.752 -9.972 8.764 1.00 0.00 C ATOM 342 CD LYS A 19 6.285 -11.171 7.954 1.00 0.00 C ATOM 343 CE LYS A 19 6.331 -10.888 6.461 1.00 0.00 C ATOM 344 NZ LYS A 19 4.986 -10.553 5.917 1.00 0.00 N ATOM 0 H LYS A 19 3.610 -7.708 9.727 1.00 0.00 H new ATOM 0 HA LYS A 19 4.527 -10.370 10.281 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.934 -9.010 8.176 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.017 -7.992 9.106 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.551 -9.459 8.229 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.170 -10.312 9.712 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.914 -12.032 8.182 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.268 -11.433 8.244 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.016 -10.062 6.269 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.727 -11.759 5.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.972 -10.730 4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.267 -11.144 6.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.778 -9.550 6.098 1.00 0.00 H new HETATM 358 N NH2 A 20 6.107 -7.840 11.729 1.00 0.00 N TER 361 NH2 A 20