USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 hydrogens (0 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc=-0.00256 X(o=-0.0026,f=-0.057) USER MOD Single : A 9 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.27) USER MOD Single : A 12 SER OG : rot 180:sc= -0.119 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0432 USER MOD Single : A 17 HIS : no HD1:sc= -0.286 X(o=-0.29,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.4!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 3.505 0.467 -0.975 1.00 0.00 C ATOM 4 O LYS A 1 3.837 1.628 -1.207 1.00 0.00 O ATOM 5 CB LYS A 1 1.347 0.828 -2.307 1.00 0.00 C ATOM 6 CG LYS A 1 0.631 -0.076 -3.313 1.00 0.00 C ATOM 7 CD LYS A 1 -0.202 0.749 -4.296 1.00 0.00 C ATOM 8 CE LYS A 1 0.600 1.071 -5.558 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.078 0.527 -6.756 1.00 0.00 N ATOM 0 H1 LYS A 1 0.351 -0.317 -0.180 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.779 -0.645 0.678 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.308 0.962 0.395 1.00 0.00 H new ATOM 0 HA LYS A 1 2.137 -1.010 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.624 1.488 -1.827 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.062 1.464 -2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.364 -0.669 -3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.014 -0.777 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -1.104 0.199 -4.564 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.523 1.675 -3.819 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.716 2.150 -5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 1 1.602 0.649 -5.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.480 0.754 -7.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.166 -0.505 -6.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.025 0.949 -6.841 1.00 0.00 H new ATOM 23 N LYS A 2 4.315 -0.462 -0.489 1.00 0.00 N ATOM 24 CA LYS A 2 5.703 -0.161 -0.184 1.00 0.00 C ATOM 25 C LYS A 2 6.607 -0.866 -1.197 1.00 0.00 C ATOM 26 O LYS A 2 6.458 -2.063 -1.440 1.00 0.00 O ATOM 27 CB LYS A 2 6.020 -0.509 1.271 1.00 0.00 C ATOM 28 CG LYS A 2 7.317 0.164 1.726 1.00 0.00 C ATOM 29 CD LYS A 2 7.143 0.822 3.096 1.00 0.00 C ATOM 30 CE LYS A 2 7.730 -0.055 4.204 1.00 0.00 C ATOM 31 NZ LYS A 2 7.089 0.251 5.502 1.00 0.00 N ATOM 0 H LYS A 2 4.036 -1.424 -0.299 1.00 0.00 H new ATOM 0 HA LYS A 2 5.891 0.909 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.197 -0.192 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.110 -1.590 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.117 -0.575 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.618 0.914 0.994 1.00 0.00 H new ATOM 0 HD2 LYS A 2 7.632 1.796 3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.084 0.996 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.584 -1.107 3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.805 0.110 4.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.499 -0.353 6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.250 1.250 5.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.067 0.071 5.435 1.00 0.00 H new ATOM 45 N ALA A 3 7.526 -0.095 -1.760 1.00 0.00 N ATOM 46 CA ALA A 3 8.454 -0.632 -2.740 1.00 0.00 C ATOM 47 C ALA A 3 9.622 0.342 -2.917 1.00 0.00 C ATOM 48 O ALA A 3 9.599 1.448 -2.380 1.00 0.00 O ATOM 49 CB ALA A 3 7.714 -0.898 -4.053 1.00 0.00 C ATOM 0 H ALA A 3 7.647 0.897 -1.556 1.00 0.00 H new ATOM 0 HA ALA A 3 8.865 -1.582 -2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.411 -1.301 -4.788 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.913 -1.617 -3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.291 0.034 -4.427 1.00 0.00 H new ATOM 55 N VAL A 4 10.615 -0.106 -3.672 1.00 0.00 N ATOM 56 CA VAL A 4 11.788 0.712 -3.926 1.00 0.00 C ATOM 57 C VAL A 4 11.793 1.149 -5.392 1.00 0.00 C ATOM 58 O VAL A 4 10.940 0.727 -6.172 1.00 0.00 O ATOM 59 CB VAL A 4 13.053 -0.050 -3.525 1.00 0.00 C ATOM 60 CG1 VAL A 4 13.342 -1.188 -4.506 1.00 0.00 C ATOM 61 CG2 VAL A 4 14.251 0.896 -3.414 1.00 0.00 C ATOM 0 H VAL A 4 10.631 -1.024 -4.115 1.00 0.00 H new ATOM 0 HA VAL A 4 11.762 1.616 -3.318 1.00 0.00 H new ATOM 0 HB VAL A 4 12.882 -0.490 -2.543 1.00 0.00 H new ATOM 0 HG11 VAL A 4 14.246 -1.713 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.503 -1.884 -4.514 1.00 0.00 H new ATOM 0 HG13 VAL A 4 13.483 -0.779 -5.506 1.00 0.00 H new ATOM 0 HG21 VAL A 4 15.137 0.329 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 4 14.424 1.378 -4.376 1.00 0.00 H new ATOM 0 HG23 VAL A 4 14.046 1.655 -2.659 1.00 0.00 H new ATOM 71 N ILE A 5 12.763 1.988 -5.723 1.00 0.00 N ATOM 72 CA ILE A 5 12.890 2.486 -7.082 1.00 0.00 C ATOM 73 C ILE A 5 14.357 2.819 -7.364 1.00 0.00 C ATOM 74 O ILE A 5 14.994 3.534 -6.592 1.00 0.00 O ATOM 75 CB ILE A 5 11.937 3.660 -7.314 1.00 0.00 C ATOM 76 CG1 ILE A 5 10.685 3.529 -6.445 1.00 0.00 C ATOM 77 CG2 ILE A 5 11.593 3.803 -8.797 1.00 0.00 C ATOM 78 CD1 ILE A 5 9.804 4.775 -6.562 1.00 0.00 C ATOM 0 H ILE A 5 13.469 2.336 -5.074 1.00 0.00 H new ATOM 0 HA ILE A 5 12.594 1.719 -7.798 1.00 0.00 H new ATOM 0 HB ILE A 5 12.444 4.576 -7.012 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.118 2.649 -6.748 1.00 0.00 H new ATOM 0 HG13 ILE A 5 10.974 3.380 -5.405 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.914 4.645 -8.934 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.506 3.977 -9.367 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.114 2.890 -9.149 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.921 4.656 -5.935 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.366 5.650 -6.235 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.497 4.907 -7.599 1.00 0.00 H new ATOM 90 N ASN A 6 14.850 2.286 -8.472 1.00 0.00 N ATOM 91 CA ASN A 6 16.229 2.518 -8.865 1.00 0.00 C ATOM 92 C ASN A 6 16.261 3.089 -10.284 1.00 0.00 C ATOM 93 O ASN A 6 15.635 2.543 -11.191 1.00 0.00 O ATOM 94 CB ASN A 6 17.029 1.214 -8.862 1.00 0.00 C ATOM 95 CG ASN A 6 18.199 1.291 -7.879 1.00 0.00 C ATOM 96 OD1 ASN A 6 18.977 2.231 -7.872 1.00 0.00 O ATOM 97 ND2 ASN A 6 18.281 0.253 -7.052 1.00 0.00 N ATOM 0 H ASN A 6 14.319 1.694 -9.110 1.00 0.00 H new ATOM 0 HA ASN A 6 16.671 3.214 -8.152 1.00 0.00 H new ATOM 0 HB2 ASN A 6 16.377 0.384 -8.592 1.00 0.00 H new ATOM 0 HB3 ASN A 6 17.405 1.011 -9.865 1.00 0.00 H new ATOM 0 HD21 ASN A 6 19.028 0.211 -6.359 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.597 -0.501 -7.111 1.00 0.00 H new ATOM 104 N GLY A 7 16.998 4.180 -10.432 1.00 0.00 N ATOM 105 CA GLY A 7 17.120 4.831 -11.725 1.00 0.00 C ATOM 106 C GLY A 7 15.775 5.401 -12.181 1.00 0.00 C ATOM 107 O GLY A 7 15.130 4.843 -13.068 1.00 0.00 O ATOM 0 H GLY A 7 17.517 4.630 -9.678 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.857 5.632 -11.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.485 4.117 -12.463 1.00 0.00 H new ATOM 111 N GLU A 8 15.393 6.504 -11.555 1.00 0.00 N ATOM 112 CA GLU A 8 14.136 7.154 -11.886 1.00 0.00 C ATOM 113 C GLU A 8 14.398 8.510 -12.545 1.00 0.00 C ATOM 114 O GLU A 8 15.494 9.058 -12.433 1.00 0.00 O ATOM 115 CB GLU A 8 13.256 7.310 -10.645 1.00 0.00 C ATOM 116 CG GLU A 8 11.777 7.127 -10.995 1.00 0.00 C ATOM 117 CD GLU A 8 10.901 8.093 -10.195 1.00 0.00 C ATOM 118 OE1 GLU A 8 11.250 9.275 -10.054 1.00 0.00 O ATOM 119 OE2 GLU A 8 9.823 7.578 -9.711 1.00 0.00 O ATOM 0 H GLU A 8 15.931 6.964 -10.821 1.00 0.00 H new ATOM 0 HA GLU A 8 13.599 6.524 -12.595 1.00 0.00 H new ATOM 0 HB2 GLU A 8 13.549 6.577 -9.893 1.00 0.00 H new ATOM 0 HB3 GLU A 8 13.410 8.296 -10.207 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.629 7.294 -12.062 1.00 0.00 H new ATOM 0 HG3 GLU A 8 11.475 6.100 -10.788 1.00 0.00 H new ATOM 127 N GLN A 9 13.374 9.012 -13.219 1.00 0.00 N ATOM 128 CA GLN A 9 13.480 10.293 -13.897 1.00 0.00 C ATOM 129 C GLN A 9 12.112 10.726 -14.430 1.00 0.00 C ATOM 130 O GLN A 9 11.467 9.985 -15.169 1.00 0.00 O ATOM 131 CB GLN A 9 14.513 10.234 -15.023 1.00 0.00 C ATOM 132 CG GLN A 9 14.164 11.220 -16.140 1.00 0.00 C ATOM 133 CD GLN A 9 15.350 11.419 -17.086 1.00 0.00 C ATOM 134 OE1 GLN A 9 16.152 12.326 -16.936 1.00 0.00 O ATOM 135 NE2 GLN A 9 15.416 10.523 -18.066 1.00 0.00 N ATOM 0 H GLN A 9 12.467 8.555 -13.310 1.00 0.00 H new ATOM 0 HA GLN A 9 13.820 11.036 -13.176 1.00 0.00 H new ATOM 0 HB2 GLN A 9 15.502 10.464 -14.626 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.558 9.223 -15.427 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.305 10.851 -16.701 1.00 0.00 H new ATOM 0 HG3 GLN A 9 13.875 12.178 -15.707 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.711 9.789 -18.134 1.00 0.00 H new ATOM 0 HE22 GLN A 9 16.171 10.570 -18.750 1.00 0.00 H new ATOM 144 N ILE A 10 11.711 11.925 -14.033 1.00 0.00 N ATOM 145 CA ILE A 10 10.432 12.466 -14.461 1.00 0.00 C ATOM 146 C ILE A 10 10.672 13.600 -15.460 1.00 0.00 C ATOM 147 O ILE A 10 10.178 14.711 -15.272 1.00 0.00 O ATOM 148 CB ILE A 10 9.592 12.879 -13.251 1.00 0.00 C ATOM 149 CG1 ILE A 10 10.467 13.038 -12.006 1.00 0.00 C ATOM 150 CG2 ILE A 10 8.442 11.897 -13.021 1.00 0.00 C ATOM 151 CD1 ILE A 10 11.380 14.259 -12.130 1.00 0.00 C ATOM 0 H ILE A 10 12.249 12.537 -13.420 1.00 0.00 H new ATOM 0 HA ILE A 10 9.849 11.703 -14.978 1.00 0.00 H new ATOM 0 HB ILE A 10 9.147 13.852 -13.459 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.835 13.140 -11.124 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.070 12.141 -11.864 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.861 12.214 -12.155 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.800 11.876 -13.901 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.845 10.900 -12.842 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.991 14.349 -11.232 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.027 14.143 -12.999 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.773 15.157 -12.247 1.00 0.00 H new ATOM 163 N ARG A 11 11.429 13.281 -16.499 1.00 0.00 N ATOM 164 CA ARG A 11 11.740 14.260 -17.527 1.00 0.00 C ATOM 165 C ARG A 11 10.661 14.252 -18.611 1.00 0.00 C ATOM 166 O ARG A 11 10.963 14.405 -19.793 1.00 0.00 O ATOM 167 CB ARG A 11 13.099 13.973 -18.168 1.00 0.00 C ATOM 168 CG ARG A 11 13.674 15.231 -18.822 1.00 0.00 C ATOM 169 CD ARG A 11 15.012 14.932 -19.503 1.00 0.00 C ATOM 170 NE ARG A 11 15.999 15.979 -19.158 1.00 0.00 N ATOM 171 CZ ARG A 11 17.325 15.829 -19.279 1.00 0.00 C ATOM 172 NH1 ARG A 11 17.831 14.676 -19.736 1.00 0.00 N ATOM 173 NH2 ARG A 11 18.146 16.834 -18.942 1.00 0.00 N ATOM 0 H ARG A 11 11.836 12.358 -16.651 1.00 0.00 H new ATOM 0 HA ARG A 11 11.775 15.240 -17.051 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.791 13.604 -17.411 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.994 13.186 -18.915 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.967 15.619 -19.555 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.811 16.007 -18.069 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.380 13.956 -19.188 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.878 14.889 -20.584 1.00 0.00 H new ATOM 0 HE ARG A 11 15.648 16.870 -18.806 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.207 13.911 -19.992 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.841 14.563 -19.828 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.761 17.712 -18.594 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.155 16.720 -19.034 1.00 0.00 H new ATOM 187 N SER A 12 9.425 14.073 -18.169 1.00 0.00 N ATOM 188 CA SER A 12 8.299 14.044 -19.086 1.00 0.00 C ATOM 189 C SER A 12 6.985 14.124 -18.306 1.00 0.00 C ATOM 190 O SER A 12 6.944 13.805 -17.119 1.00 0.00 O ATOM 191 CB SER A 12 8.326 12.782 -19.951 1.00 0.00 C ATOM 192 OG SER A 12 7.079 12.553 -20.601 1.00 0.00 O ATOM 0 H SER A 12 9.179 13.947 -17.187 1.00 0.00 H new ATOM 0 HA SER A 12 8.375 14.908 -19.747 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.114 12.872 -20.699 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.574 11.922 -19.329 1.00 0.00 H new ATOM 0 HG SER A 12 7.138 11.740 -21.144 1.00 0.00 H new ATOM 198 N ILE A 13 5.944 14.551 -19.005 1.00 0.00 N ATOM 199 CA ILE A 13 4.632 14.677 -18.392 1.00 0.00 C ATOM 200 C ILE A 13 4.241 13.342 -17.757 1.00 0.00 C ATOM 201 O ILE A 13 4.066 12.345 -18.456 1.00 0.00 O ATOM 202 CB ILE A 13 3.613 15.196 -19.409 1.00 0.00 C ATOM 203 CG1 ILE A 13 4.058 16.538 -19.994 1.00 0.00 C ATOM 204 CG2 ILE A 13 2.215 15.275 -18.793 1.00 0.00 C ATOM 205 CD1 ILE A 13 3.566 16.698 -21.434 1.00 0.00 C ATOM 0 H ILE A 13 5.982 14.814 -19.990 1.00 0.00 H new ATOM 0 HA ILE A 13 4.655 15.417 -17.592 1.00 0.00 H new ATOM 0 HB ILE A 13 3.561 14.486 -20.234 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.671 17.352 -19.381 1.00 0.00 H new ATOM 0 HG13 ILE A 13 5.145 16.608 -19.967 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.510 15.647 -19.537 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.906 14.283 -18.464 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.232 15.952 -17.939 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.896 17.660 -21.826 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.974 15.896 -22.049 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.477 16.652 -21.454 1.00 0.00 H new ATOM 217 N SER A 14 4.114 13.365 -16.438 1.00 0.00 N ATOM 218 CA SER A 14 3.746 12.169 -15.700 1.00 0.00 C ATOM 219 C SER A 14 2.534 12.454 -14.812 1.00 0.00 C ATOM 220 O SER A 14 2.126 13.605 -14.663 1.00 0.00 O ATOM 221 CB SER A 14 4.916 11.662 -14.854 1.00 0.00 C ATOM 222 OG SER A 14 4.672 10.358 -14.333 1.00 0.00 O ATOM 0 H SER A 14 4.260 14.194 -15.861 1.00 0.00 H new ATOM 0 HA SER A 14 3.487 11.391 -16.418 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.822 11.647 -15.460 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.095 12.354 -14.031 1.00 0.00 H new ATOM 0 HG SER A 14 5.442 10.069 -13.800 1.00 0.00 H new ATOM 228 N ASP A 15 1.991 11.386 -14.245 1.00 0.00 N ATOM 229 CA ASP A 15 0.834 11.507 -13.375 1.00 0.00 C ATOM 230 C ASP A 15 1.244 11.178 -11.938 1.00 0.00 C ATOM 231 O ASP A 15 0.401 10.828 -11.113 1.00 0.00 O ATOM 232 CB ASP A 15 -0.269 10.530 -13.787 1.00 0.00 C ATOM 233 CG ASP A 15 -1.540 11.182 -14.335 1.00 0.00 C ATOM 234 OD1 ASP A 15 -2.659 10.857 -13.911 1.00 0.00 O ATOM 235 OD2 ASP A 15 -1.346 12.073 -15.248 1.00 0.00 O ATOM 0 H ASP A 15 2.331 10.433 -14.372 1.00 0.00 H new ATOM 0 HA ASP A 15 0.460 12.528 -13.452 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.129 9.854 -14.543 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.535 9.921 -12.923 1.00 0.00 H new ATOM 241 N LEU A 16 2.538 11.303 -11.683 1.00 0.00 N ATOM 242 CA LEU A 16 3.070 11.023 -10.360 1.00 0.00 C ATOM 243 C LEU A 16 2.092 11.538 -9.303 1.00 0.00 C ATOM 244 O LEU A 16 1.616 10.772 -8.466 1.00 0.00 O ATOM 245 CB LEU A 16 4.484 11.592 -10.220 1.00 0.00 C ATOM 246 CG LEU A 16 5.376 10.921 -9.174 1.00 0.00 C ATOM 247 CD1 LEU A 16 6.802 10.749 -9.699 1.00 0.00 C ATOM 248 CD2 LEU A 16 5.341 11.689 -7.851 1.00 0.00 C ATOM 0 H LEU A 16 3.234 11.594 -12.370 1.00 0.00 H new ATOM 0 HA LEU A 16 3.168 9.948 -10.208 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.979 11.524 -11.189 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.405 12.651 -9.976 1.00 0.00 H new ATOM 0 HG LEU A 16 4.983 9.923 -8.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.415 10.270 -8.936 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.787 10.129 -10.595 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.221 11.726 -9.941 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.983 11.191 -7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.696 12.707 -8.012 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.319 11.716 -7.473 1.00 0.00 H new ATOM 260 N HIS A 17 1.822 12.834 -9.374 1.00 0.00 N ATOM 261 CA HIS A 17 0.909 13.460 -8.433 1.00 0.00 C ATOM 262 C HIS A 17 -0.408 13.792 -9.138 1.00 0.00 C ATOM 263 O HIS A 17 -1.077 14.762 -8.786 1.00 0.00 O ATOM 264 CB HIS A 17 1.556 14.683 -7.780 1.00 0.00 C ATOM 265 CG HIS A 17 1.953 14.472 -6.338 1.00 0.00 C ATOM 266 ND1 HIS A 17 1.242 15.010 -5.279 1.00 0.00 N ATOM 267 CD2 HIS A 17 2.991 13.777 -5.792 1.00 0.00 C ATOM 268 CE1 HIS A 17 1.836 14.649 -4.151 1.00 0.00 C ATOM 269 NE2 HIS A 17 2.920 13.885 -4.471 1.00 0.00 N ATOM 0 H HIS A 17 2.219 13.467 -10.068 1.00 0.00 H new ATOM 0 HA HIS A 17 0.683 12.765 -7.624 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.441 14.962 -8.352 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.862 15.522 -7.836 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.744 13.231 -6.341 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.518 14.913 -3.153 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.569 13.466 -3.805 1.00 0.00 H new ATOM 277 N GLN A 18 -0.739 12.968 -10.121 1.00 0.00 N ATOM 278 CA GLN A 18 -1.964 13.162 -10.879 1.00 0.00 C ATOM 279 C GLN A 18 -2.658 11.819 -11.118 1.00 0.00 C ATOM 280 O GLN A 18 -2.008 10.775 -11.135 1.00 0.00 O ATOM 281 CB GLN A 18 -1.682 13.877 -12.202 1.00 0.00 C ATOM 282 CG GLN A 18 -2.233 15.304 -12.182 1.00 0.00 C ATOM 283 CD GLN A 18 -1.187 16.288 -11.655 1.00 0.00 C ATOM 284 OE1 GLN A 18 -0.051 15.938 -11.378 1.00 0.00 O ATOM 285 NE2 GLN A 18 -1.631 17.536 -11.533 1.00 0.00 N ATOM 0 H GLN A 18 -0.181 12.165 -10.410 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.633 13.796 -10.297 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.608 13.901 -12.385 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.133 13.321 -13.024 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.537 15.595 -13.188 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.124 15.345 -11.556 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.594 17.761 -11.783 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.008 18.268 -11.190 1.00 0.00 H new ATOM 294 N THR A 19 -3.969 11.891 -11.297 1.00 0.00 N ATOM 295 CA THR A 19 -4.758 10.694 -11.535 1.00 0.00 C ATOM 296 C THR A 19 -5.479 10.789 -12.881 1.00 0.00 C ATOM 297 O THR A 19 -6.158 11.777 -13.157 1.00 0.00 O ATOM 298 CB THR A 19 -5.707 10.511 -10.349 1.00 0.00 C ATOM 299 OG1 THR A 19 -6.794 9.762 -10.886 1.00 0.00 O ATOM 300 CG2 THR A 19 -6.347 11.827 -9.901 1.00 0.00 C ATOM 0 H THR A 19 -4.504 12.759 -11.282 1.00 0.00 H new ATOM 0 HA THR A 19 -4.125 9.810 -11.603 1.00 0.00 H new ATOM 0 HB THR A 19 -5.162 10.070 -9.514 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.456 9.597 -10.183 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.011 11.640 -9.057 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.567 12.527 -9.601 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.919 12.252 -10.725 1.00 0.00 H new ATOM 308 N LEU A 20 -5.308 9.748 -13.682 1.00 0.00 N ATOM 309 CA LEU A 20 -5.934 9.702 -14.993 1.00 0.00 C ATOM 310 C LEU A 20 -7.436 9.468 -14.827 1.00 0.00 C ATOM 311 O LEU A 20 -8.230 10.400 -14.948 1.00 0.00 O ATOM 312 CB LEU A 20 -5.244 8.664 -15.880 1.00 0.00 C ATOM 313 CG LEU A 20 -5.929 7.299 -15.972 1.00 0.00 C ATOM 314 CD1 LEU A 20 -6.452 6.854 -14.605 1.00 0.00 C ATOM 315 CD2 LEU A 20 -7.033 7.310 -17.032 1.00 0.00 C ATOM 0 H LEU A 20 -4.745 8.930 -13.449 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.814 10.656 -15.507 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.159 9.074 -16.886 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.230 8.515 -15.509 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.187 6.565 -16.287 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.934 5.881 -14.699 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.621 6.781 -13.904 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.174 7.583 -14.237 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.504 6.328 -17.077 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.781 8.059 -16.771 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.602 7.551 -18.004 1.00 0.00 H new TER 327 LEU A 20