USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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 PHE N :NH3+ 146:sc= 0.721 (180deg=0.372) USER MOD Single : A 3 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.75) USER MOD Single : A 4 HIS : no HD1:sc= -0.683 X(o=-0.68,f=-0.29) USER MOD Single : A 11 HIS : no HD1:sc= -3.12! K(o=-3.1!,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ -126:sc= -0.0164 (180deg=-0.314) USER MOD Single : A 15 THR OG1 : rot 39:sc= -1.5! USER MOD Single : A 17 HIS : no HD1:sc= -4.26! C(o=-4.3!,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.232 8.150 16.138 1.00 0.00 N ATOM 2 CA PHE A 1 5.575 7.712 15.660 1.00 0.00 C ATOM 3 C PHE A 1 5.819 8.215 14.235 1.00 0.00 C ATOM 4 O PHE A 1 5.407 9.299 13.870 1.00 0.00 O ATOM 5 CB PHE A 1 5.526 6.184 15.688 1.00 0.00 C ATOM 6 CG PHE A 1 5.146 5.716 17.072 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.870 6.161 18.184 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.070 4.837 17.242 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.518 5.726 19.468 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.718 4.402 18.526 1.00 0.00 C ATOM 11 CZ PHE A 1 4.442 4.848 19.638 1.00 0.00 C ATOM 0 H1 PHE A 1 3.829 7.420 16.759 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.325 9.041 16.666 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.604 8.295 15.322 1.00 0.00 H new ATOM 0 HA PHE A 1 6.382 8.106 16.278 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.803 5.820 14.958 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.496 5.774 15.408 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.700 6.840 18.052 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.511 4.494 16.383 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.077 6.068 20.326 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.889 3.723 18.658 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.170 4.514 20.628 1.00 0.00 H new ATOM 23 N PHE A 2 6.486 7.438 13.428 1.00 0.00 N ATOM 24 CA PHE A 2 6.756 7.872 12.027 1.00 0.00 C ATOM 25 C PHE A 2 5.512 7.667 11.159 1.00 0.00 C ATOM 26 O PHE A 2 5.532 7.882 9.964 1.00 0.00 O ATOM 27 CB PHE A 2 7.897 6.974 11.548 1.00 0.00 C ATOM 28 CG PHE A 2 9.220 7.630 11.863 1.00 0.00 C ATOM 29 CD1 PHE A 2 9.598 8.801 11.195 1.00 0.00 C ATOM 30 CD2 PHE A 2 10.071 7.065 12.821 1.00 0.00 C ATOM 31 CE1 PHE A 2 10.825 9.409 11.487 1.00 0.00 C ATOM 32 CE2 PHE A 2 11.298 7.673 13.113 1.00 0.00 C ATOM 33 CZ PHE A 2 11.675 8.845 12.445 1.00 0.00 C ATOM 0 H PHE A 2 6.856 6.521 13.677 1.00 0.00 H new ATOM 0 HA PHE A 2 7.014 8.929 11.965 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.837 6.001 12.035 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.811 6.800 10.475 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.943 9.235 10.454 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.781 6.160 13.335 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.115 10.313 10.973 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.954 7.238 13.853 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.622 9.314 12.669 1.00 0.00 H new ATOM 43 N HIS A 3 4.425 7.251 11.754 1.00 0.00 N ATOM 44 CA HIS A 3 3.180 7.033 10.962 1.00 0.00 C ATOM 45 C HIS A 3 2.316 8.297 10.976 1.00 0.00 C ATOM 46 O HIS A 3 1.508 8.517 10.096 1.00 0.00 O ATOM 47 CB HIS A 3 2.459 5.884 11.668 1.00 0.00 C ATOM 48 CG HIS A 3 3.387 4.707 11.786 1.00 0.00 C ATOM 49 ND1 HIS A 3 4.483 4.544 10.953 1.00 0.00 N ATOM 50 CD2 HIS A 3 3.397 3.627 12.634 1.00 0.00 C ATOM 51 CE1 HIS A 3 5.100 3.404 11.315 1.00 0.00 C ATOM 52 NE2 HIS A 3 4.479 2.805 12.335 1.00 0.00 N ATOM 0 H HIS A 3 4.346 7.053 12.752 1.00 0.00 H new ATOM 0 HA HIS A 3 3.390 6.803 9.917 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.129 6.201 12.657 1.00 0.00 H new ATOM 0 HB3 HIS A 3 1.567 5.602 11.109 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.674 3.443 13.415 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.990 3.020 10.838 1.00 0.00 H new ATOM 0 HE2 HIS A 3 4.741 1.933 12.795 1.00 0.00 H new ATOM 60 N HIS A 4 2.478 9.128 11.968 1.00 0.00 N ATOM 61 CA HIS A 4 1.664 10.375 12.036 1.00 0.00 C ATOM 62 C HIS A 4 2.395 11.525 11.340 1.00 0.00 C ATOM 63 O HIS A 4 1.790 12.476 10.889 1.00 0.00 O ATOM 64 CB HIS A 4 1.506 10.663 13.530 1.00 0.00 C ATOM 65 CG HIS A 4 0.084 11.011 13.827 1.00 0.00 C ATOM 66 ND1 HIS A 4 -0.371 11.289 15.105 1.00 0.00 N ATOM 67 CD2 HIS A 4 -0.993 11.124 13.009 1.00 0.00 C ATOM 68 CE1 HIS A 4 -1.687 11.558 15.013 1.00 0.00 C ATOM 69 NE2 HIS A 4 -2.119 11.471 13.752 1.00 0.00 N ATOM 0 H HIS A 4 3.138 8.998 12.734 1.00 0.00 H new ATOM 0 HA HIS A 4 0.701 10.267 11.538 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.807 9.792 14.112 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.160 11.484 13.823 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -0.979 10.968 11.940 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.315 11.812 15.854 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.067 11.625 13.408 1.00 0.00 H new ATOM 77 N ILE A 5 3.696 11.446 11.249 1.00 0.00 N ATOM 78 CA ILE A 5 4.464 12.534 10.581 1.00 0.00 C ATOM 79 C ILE A 5 4.133 12.580 9.088 1.00 0.00 C ATOM 80 O ILE A 5 4.128 13.628 8.474 1.00 0.00 O ATOM 81 CB ILE A 5 5.932 12.166 10.795 1.00 0.00 C ATOM 82 CG1 ILE A 5 6.219 10.813 10.141 1.00 0.00 C ATOM 83 CG2 ILE A 5 6.226 12.079 12.293 1.00 0.00 C ATOM 84 CD1 ILE A 5 6.761 11.033 8.727 1.00 0.00 C ATOM 0 H ILE A 5 4.259 10.675 11.609 1.00 0.00 H new ATOM 0 HA ILE A 5 4.225 13.517 10.986 1.00 0.00 H new ATOM 0 HB ILE A 5 6.566 12.930 10.345 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.942 10.256 10.736 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.309 10.215 10.104 1.00 0.00 H new ATOM 0 HG21 ILE A 5 7.273 11.816 12.444 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.023 13.043 12.760 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.592 11.316 12.744 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.965 10.069 8.262 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.023 11.573 8.134 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.682 11.614 8.777 1.00 0.00 H new ATOM 96 N PHE A 6 3.860 11.448 8.496 1.00 0.00 N ATOM 97 CA PHE A 6 3.534 11.427 7.042 1.00 0.00 C ATOM 98 C PHE A 6 2.098 10.930 6.828 1.00 0.00 C ATOM 99 O PHE A 6 1.235 11.139 7.656 1.00 0.00 O ATOM 100 CB PHE A 6 4.546 10.463 6.430 1.00 0.00 C ATOM 101 CG PHE A 6 5.288 11.157 5.315 1.00 0.00 C ATOM 102 CD1 PHE A 6 4.598 11.584 4.175 1.00 0.00 C ATOM 103 CD2 PHE A 6 6.667 11.374 5.422 1.00 0.00 C ATOM 104 CE1 PHE A 6 5.287 12.228 3.140 1.00 0.00 C ATOM 105 CE2 PHE A 6 7.356 12.018 4.387 1.00 0.00 C ATOM 106 CZ PHE A 6 6.665 12.445 3.246 1.00 0.00 C ATOM 0 H PHE A 6 3.849 10.538 8.957 1.00 0.00 H new ATOM 0 HA PHE A 6 3.590 12.415 6.585 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.247 10.123 7.192 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.037 9.578 6.047 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.534 11.417 4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.199 11.045 6.302 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.755 12.557 2.260 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.420 12.185 4.468 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.196 12.942 2.448 1.00 0.00 H new ATOM 116 N ARG A 7 1.827 10.283 5.722 1.00 0.00 N ATOM 117 CA ARG A 7 0.434 9.797 5.479 1.00 0.00 C ATOM 118 C ARG A 7 0.384 8.778 4.332 1.00 0.00 C ATOM 119 O ARG A 7 -0.414 8.907 3.426 1.00 0.00 O ATOM 120 CB ARG A 7 -0.355 11.054 5.105 1.00 0.00 C ATOM 121 CG ARG A 7 0.446 11.897 4.104 1.00 0.00 C ATOM 122 CD ARG A 7 0.476 11.198 2.743 1.00 0.00 C ATOM 123 NE ARG A 7 0.986 12.224 1.793 1.00 0.00 N ATOM 124 CZ ARG A 7 1.685 11.861 0.753 1.00 0.00 C ATOM 125 NH1 ARG A 7 1.338 10.804 0.071 1.00 0.00 N ATOM 126 NH2 ARG A 7 2.733 12.553 0.396 1.00 0.00 N ATOM 0 H ARG A 7 2.500 10.072 4.985 1.00 0.00 H new ATOM 0 HA ARG A 7 0.029 9.288 6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.316 10.775 4.672 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.567 11.640 5.999 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.003 12.885 4.005 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.462 12.044 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.125 10.322 2.764 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.517 10.853 2.455 1.00 0.00 H new ATOM 0 HE ARG A 7 0.789 13.212 1.955 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.521 10.262 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.884 10.520 -0.742 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.006 13.378 0.930 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.279 12.269 -0.417 1.00 0.00 H new ATOM 140 N PRO A 8 1.231 7.787 4.410 1.00 0.00 N ATOM 141 CA PRO A 8 1.221 6.765 3.328 1.00 0.00 C ATOM 142 C PRO A 8 0.067 5.781 3.539 1.00 0.00 C ATOM 143 O PRO A 8 -0.417 5.603 4.639 1.00 0.00 O ATOM 144 CB PRO A 8 2.562 6.054 3.475 1.00 0.00 C ATOM 145 CG PRO A 8 2.940 6.256 4.901 1.00 0.00 C ATOM 146 CD PRO A 8 2.378 7.591 5.306 1.00 0.00 C ATOM 0 HA PRO A 8 1.085 7.200 2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.477 4.994 3.234 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.310 6.475 2.803 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.537 5.459 5.526 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.023 6.238 5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.071 7.593 6.352 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.115 8.385 5.189 1.00 0.00 H new ATOM 154 N ILE A 9 -0.371 5.134 2.494 1.00 0.00 N ATOM 155 CA ILE A 9 -1.487 4.154 2.636 1.00 0.00 C ATOM 156 C ILE A 9 -0.954 2.817 3.164 1.00 0.00 C ATOM 157 O ILE A 9 -1.656 1.826 3.194 1.00 0.00 O ATOM 158 CB ILE A 9 -2.053 3.991 1.225 1.00 0.00 C ATOM 159 CG1 ILE A 9 -3.411 3.290 1.299 1.00 0.00 C ATOM 160 CG2 ILE A 9 -1.092 3.150 0.381 1.00 0.00 C ATOM 161 CD1 ILE A 9 -4.457 4.260 1.852 1.00 0.00 C ATOM 0 H ILE A 9 -0.005 5.241 1.548 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.247 4.491 3.341 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.173 4.973 0.767 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.708 2.944 0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.343 2.409 1.937 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -1.497 3.035 -0.625 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.124 3.648 0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.970 2.168 0.838 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.424 3.761 1.905 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.161 4.584 2.850 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.532 5.127 1.196 1.00 0.00 H new ATOM 173 N VAL A 10 0.286 2.784 3.576 1.00 0.00 N ATOM 174 CA VAL A 10 0.874 1.516 4.098 1.00 0.00 C ATOM 175 C VAL A 10 -0.139 0.770 4.972 1.00 0.00 C ATOM 176 O VAL A 10 -0.088 -0.437 5.097 1.00 0.00 O ATOM 177 CB VAL A 10 2.078 1.955 4.931 1.00 0.00 C ATOM 178 CG1 VAL A 10 1.593 2.615 6.222 1.00 0.00 C ATOM 179 CG2 VAL A 10 2.932 0.733 5.274 1.00 0.00 C ATOM 0 H VAL A 10 0.919 3.584 3.573 1.00 0.00 H new ATOM 0 HA VAL A 10 1.155 0.834 3.295 1.00 0.00 H new ATOM 0 HB VAL A 10 2.674 2.668 4.361 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.452 2.928 6.816 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.983 3.485 5.979 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.997 1.903 6.793 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.791 1.045 5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.336 0.021 5.844 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.279 0.262 4.354 1.00 0.00 H new ATOM 189 N HIS A 11 -1.055 1.473 5.580 1.00 0.00 N ATOM 190 CA HIS A 11 -2.064 0.792 6.442 1.00 0.00 C ATOM 191 C HIS A 11 -2.716 -0.359 5.672 1.00 0.00 C ATOM 192 O HIS A 11 -2.144 -1.423 5.547 1.00 0.00 O ATOM 193 CB HIS A 11 -3.082 1.877 6.799 1.00 0.00 C ATOM 194 CG HIS A 11 -4.083 1.327 7.779 1.00 0.00 C ATOM 195 ND1 HIS A 11 -4.538 2.065 8.860 1.00 0.00 N ATOM 196 CD2 HIS A 11 -4.722 0.114 7.858 1.00 0.00 C ATOM 197 CE1 HIS A 11 -5.412 1.298 9.537 1.00 0.00 C ATOM 198 NE2 HIS A 11 -5.561 0.098 8.968 1.00 0.00 N ATOM 0 H HIS A 11 -1.149 2.487 5.518 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.625 0.354 7.339 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.573 2.740 7.229 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.591 2.223 5.899 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.593 -0.703 7.164 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.930 1.614 10.431 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.161 -0.666 9.280 1.00 0.00 H new ATOM 206 N VAL A 12 -3.897 -0.173 5.150 1.00 0.00 N ATOM 207 CA VAL A 12 -4.526 -1.290 4.396 1.00 0.00 C ATOM 208 C VAL A 12 -3.539 -1.822 3.367 1.00 0.00 C ATOM 209 O VAL A 12 -3.638 -2.951 2.929 1.00 0.00 O ATOM 210 CB VAL A 12 -5.771 -0.723 3.720 1.00 0.00 C ATOM 211 CG1 VAL A 12 -6.924 -0.752 4.718 1.00 0.00 C ATOM 212 CG2 VAL A 12 -5.519 0.716 3.256 1.00 0.00 C ATOM 0 H VAL A 12 -4.443 0.686 5.211 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.799 -2.117 5.051 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.018 -1.326 2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.822 -0.349 4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -7.108 -1.780 5.031 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.667 -0.148 5.588 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.417 1.106 2.776 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -5.269 1.337 4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.692 0.730 2.546 1.00 0.00 H new ATOM 222 N GLY A 13 -2.563 -1.033 2.994 1.00 0.00 N ATOM 223 CA GLY A 13 -1.551 -1.533 2.021 1.00 0.00 C ATOM 224 C GLY A 13 -1.153 -2.930 2.484 1.00 0.00 C ATOM 225 O GLY A 13 -0.985 -3.845 1.702 1.00 0.00 O ATOM 0 H GLY A 13 -2.426 -0.076 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.964 -1.562 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.684 -0.873 1.991 1.00 0.00 H new ATOM 229 N LYS A 14 -1.059 -3.098 3.776 1.00 0.00 N ATOM 230 CA LYS A 14 -0.736 -4.433 4.339 1.00 0.00 C ATOM 231 C LYS A 14 -2.021 -5.263 4.382 1.00 0.00 C ATOM 232 O LYS A 14 -2.010 -6.463 4.194 1.00 0.00 O ATOM 233 CB LYS A 14 -0.219 -4.159 5.751 1.00 0.00 C ATOM 234 CG LYS A 14 1.234 -4.616 5.858 1.00 0.00 C ATOM 235 CD LYS A 14 2.145 -3.582 5.194 1.00 0.00 C ATOM 236 CE LYS A 14 3.587 -4.092 5.197 1.00 0.00 C ATOM 237 NZ LYS A 14 3.646 -5.090 4.093 1.00 0.00 N ATOM 0 H LYS A 14 -1.194 -2.360 4.467 1.00 0.00 H new ATOM 0 HA LYS A 14 0.000 -4.982 3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.295 -3.096 5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.832 -4.685 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.511 -4.741 6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.357 -5.587 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.816 -3.396 4.171 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.083 -2.633 5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.294 -3.279 5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.843 -4.547 6.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.012 -5.992 4.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.692 -5.235 3.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.275 -4.740 3.342 1.00 0.00 H new ATOM 251 N THR A 15 -3.136 -4.620 4.622 1.00 0.00 N ATOM 252 CA THR A 15 -4.427 -5.364 4.667 1.00 0.00 C ATOM 253 C THR A 15 -4.563 -6.228 3.411 1.00 0.00 C ATOM 254 O THR A 15 -4.274 -7.407 3.424 1.00 0.00 O ATOM 255 CB THR A 15 -5.526 -4.301 4.706 1.00 0.00 C ATOM 256 OG1 THR A 15 -5.608 -3.758 6.017 1.00 0.00 O ATOM 257 CG2 THR A 15 -6.860 -4.950 4.337 1.00 0.00 C ATOM 0 H THR A 15 -3.206 -3.616 4.788 1.00 0.00 H new ATOM 0 HA THR A 15 -4.488 -6.024 5.532 1.00 0.00 H new ATOM 0 HB THR A 15 -5.297 -3.504 3.998 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.706 -3.660 6.387 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.649 -4.199 4.362 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.794 -5.373 3.335 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.089 -5.741 5.051 1.00 0.00 H new ATOM 265 N ILE A 16 -4.996 -5.649 2.323 1.00 0.00 N ATOM 266 CA ILE A 16 -5.138 -6.440 1.072 1.00 0.00 C ATOM 267 C ILE A 16 -3.888 -7.296 0.869 1.00 0.00 C ATOM 268 O ILE A 16 -3.937 -8.358 0.280 1.00 0.00 O ATOM 269 CB ILE A 16 -5.280 -5.403 -0.043 1.00 0.00 C ATOM 270 CG1 ILE A 16 -4.061 -4.478 -0.039 1.00 0.00 C ATOM 271 CG2 ILE A 16 -6.546 -4.577 0.187 1.00 0.00 C ATOM 272 CD1 ILE A 16 -3.807 -3.962 -1.456 1.00 0.00 C ATOM 0 H ILE A 16 -5.256 -4.666 2.249 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.992 -7.117 1.093 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.347 -5.912 -1.005 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.228 -3.641 0.639 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.185 -5.015 0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.647 -3.838 -0.608 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.415 -5.235 0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.479 -4.069 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.939 -3.303 -1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.621 -4.804 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -4.680 -3.410 -1.804 1.00 0.00 H new ATOM 284 N HIS A 17 -2.768 -6.847 1.369 1.00 0.00 N ATOM 285 CA HIS A 17 -1.520 -7.640 1.224 1.00 0.00 C ATOM 286 C HIS A 17 -1.602 -8.863 2.127 1.00 0.00 C ATOM 287 O HIS A 17 -1.091 -9.917 1.809 1.00 0.00 O ATOM 288 CB HIS A 17 -0.396 -6.705 1.673 1.00 0.00 C ATOM 289 CG HIS A 17 0.885 -7.484 1.797 1.00 0.00 C ATOM 290 ND1 HIS A 17 2.068 -7.058 1.212 1.00 0.00 N ATOM 291 CD2 HIS A 17 1.184 -8.662 2.434 1.00 0.00 C ATOM 292 CE1 HIS A 17 3.015 -7.967 1.507 1.00 0.00 C ATOM 293 NE2 HIS A 17 2.530 -8.965 2.251 1.00 0.00 N ATOM 0 H HIS A 17 -2.667 -5.965 1.871 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.356 -7.993 0.206 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.273 -5.895 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.650 -6.247 2.629 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.482 -9.263 2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.043 -7.898 1.182 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.037 -9.775 2.608 1.00 0.00 H new ATOM 301 N ARG A 18 -2.253 -8.737 3.249 1.00 0.00 N ATOM 302 CA ARG A 18 -2.368 -9.906 4.159 1.00 0.00 C ATOM 303 C ARG A 18 -3.275 -10.957 3.527 1.00 0.00 C ATOM 304 O ARG A 18 -3.308 -12.098 3.943 1.00 0.00 O ATOM 305 CB ARG A 18 -2.990 -9.361 5.441 1.00 0.00 C ATOM 306 CG ARG A 18 -3.087 -10.490 6.463 1.00 0.00 C ATOM 307 CD ARG A 18 -4.332 -11.334 6.174 1.00 0.00 C ATOM 308 NE ARG A 18 -5.209 -11.146 7.362 1.00 0.00 N ATOM 309 CZ ARG A 18 -6.203 -11.965 7.576 1.00 0.00 C ATOM 310 NH1 ARG A 18 -7.128 -12.118 6.669 1.00 0.00 N ATOM 311 NH2 ARG A 18 -6.270 -12.629 8.696 1.00 0.00 N ATOM 0 H ARG A 18 -2.706 -7.882 3.572 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.406 -10.379 4.353 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.384 -8.546 5.837 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.979 -8.953 5.236 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.194 -11.113 6.419 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.139 -10.079 7.471 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.828 -11.005 5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.074 -12.384 6.036 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.033 -10.377 8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.074 -11.598 5.793 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.905 -12.758 6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.546 -12.508 9.404 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.046 -13.269 8.864 1.00 0.00 H new ATOM 325 N LEU A 19 -4.011 -10.580 2.520 1.00 0.00 N ATOM 326 CA LEU A 19 -4.914 -11.559 1.858 1.00 0.00 C ATOM 327 C LEU A 19 -4.149 -12.332 0.790 1.00 0.00 C ATOM 328 O LEU A 19 -4.115 -13.547 0.787 1.00 0.00 O ATOM 329 CB LEU A 19 -6.020 -10.713 1.230 1.00 0.00 C ATOM 330 CG LEU A 19 -7.333 -10.948 1.977 1.00 0.00 C ATOM 331 CD1 LEU A 19 -8.480 -10.294 1.206 1.00 0.00 C ATOM 332 CD2 LEU A 19 -7.588 -12.452 2.094 1.00 0.00 C ATOM 0 H LEU A 19 -4.026 -9.638 2.128 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.316 -12.295 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.751 -9.657 1.270 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.137 -10.973 0.178 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.270 -10.511 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.417 -10.461 1.737 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.297 -9.223 1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.545 -10.732 0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.524 -12.622 2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.653 -12.889 1.097 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.769 -12.918 2.642 1.00 0.00 H new ATOM 344 N VAL A 20 -3.530 -11.634 -0.110 1.00 0.00 N ATOM 345 CA VAL A 20 -2.752 -12.329 -1.180 1.00 0.00 C ATOM 346 C VAL A 20 -1.876 -13.395 -0.534 1.00 0.00 C ATOM 347 O VAL A 20 -1.731 -14.492 -1.034 1.00 0.00 O ATOM 348 CB VAL A 20 -1.869 -11.256 -1.853 1.00 0.00 C ATOM 349 CG1 VAL A 20 -2.592 -9.920 -1.872 1.00 0.00 C ATOM 350 CG2 VAL A 20 -0.558 -11.083 -1.077 1.00 0.00 C ATOM 0 H VAL A 20 -3.524 -10.615 -0.158 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.403 -12.807 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.658 -11.582 -2.872 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.960 -9.171 -2.349 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.523 -10.018 -2.430 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.813 -9.611 -0.850 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.055 -10.324 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.778 -10.773 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.017 -12.029 -1.060 1.00 0.00 H new ATOM 360 N THR A 21 -1.277 -13.057 0.571 1.00 0.00 N ATOM 361 CA THR A 21 -0.391 -14.022 1.253 1.00 0.00 C ATOM 362 C THR A 21 -1.215 -15.005 2.085 1.00 0.00 C ATOM 363 O THR A 21 -1.114 -16.207 1.928 1.00 0.00 O ATOM 364 CB THR A 21 0.507 -13.172 2.154 1.00 0.00 C ATOM 365 OG1 THR A 21 1.439 -12.459 1.354 1.00 0.00 O ATOM 366 CG2 THR A 21 1.258 -14.077 3.132 1.00 0.00 C ATOM 0 H THR A 21 -1.366 -12.150 1.029 1.00 0.00 H new ATOM 0 HA THR A 21 0.189 -14.617 0.547 1.00 0.00 H new ATOM 0 HB THR A 21 -0.106 -12.466 2.715 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.014 -11.913 1.930 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.897 -13.469 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.542 -14.622 3.746 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.871 -14.785 2.575 1.00 0.00 H new ATOM 374 N GLY A 22 -2.030 -14.501 2.967 1.00 0.00 N ATOM 375 CA GLY A 22 -2.865 -15.399 3.813 1.00 0.00 C ATOM 376 C GLY A 22 -2.135 -15.688 5.126 1.00 0.00 C ATOM 377 O GLY A 22 -1.574 -16.765 5.245 1.00 0.00 O ATOM 378 OXT GLY A 22 -2.150 -14.827 5.991 1.00 0.00 O ATOM 0 H GLY A 22 -2.155 -13.504 3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.829 -14.932 4.016 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.067 -16.331 3.284 1.00 0.00 H new TER 382 GLY A 22