USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 201 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 Set 1.1: A 3 CYS SG : rot 161:sc= 0.372 USER MOD Set 1.2: A 6 CYS SG : rot -49:sc= 0.185 USER MOD Set 1.3: A 19 HIS : no HE2:sc= 0.126 K(o=-2,f=-3.4) USER MOD Set 1.4: A 20 GLN : amide:sc= -0.238 X(o=-2,f=-2.1) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -2.44 K(o=-2,f=-4.6!) USER MOD Single : A 1 TYR N :NH3+ -179:sc= 1.17 (180deg=1.17) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -173:sc=-0.00788 (180deg=-0.0964) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0383) USER MOD Single : A 14 SER OG : rot 146:sc= 1.4 USER MOD Single : A 17 SER OG : rot 68:sc= 0.981 USER MOD Single : A 24 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0225) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 8.154 -2.130 2.384 1.00 0.00 N ATOM 8 CA TYR A 1 6.857 -1.899 3.002 1.00 0.00 C ATOM 9 C TYR A 1 5.858 -2.845 2.331 1.00 0.00 C ATOM 10 O TYR A 1 6.029 -3.185 1.161 1.00 0.00 O ATOM 11 CB TYR A 1 6.464 -0.421 2.860 1.00 0.00 C ATOM 12 CG TYR A 1 7.391 0.543 3.574 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.567 0.993 2.943 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.083 0.990 4.873 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.440 1.866 3.613 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.951 1.876 5.535 1.00 0.00 C ATOM 17 CZ TYR A 1 9.135 2.302 4.912 1.00 0.00 C ATOM 18 OH TYR A 1 9.958 3.176 5.555 1.00 0.00 O ATOM 0 H1 TYR A 1 8.865 -1.514 2.828 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.428 -3.125 2.514 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.097 -1.916 1.368 1.00 0.00 H new ATOM 0 HA TYR A 1 6.876 -2.107 4.072 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.438 -0.164 1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.453 -0.287 3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.798 0.666 1.940 1.00 0.00 H new ATOM 0 HD2 TYR A 1 6.180 0.652 5.361 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.345 2.202 3.129 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.706 2.230 6.526 1.00 0.00 H new ATOM 0 HH TYR A 1 9.596 3.372 6.444 1.00 0.00 H new ATOM 28 N LYS A 2 4.825 -3.285 3.053 1.00 0.00 N ATOM 29 CA LYS A 2 3.829 -4.213 2.533 1.00 0.00 C ATOM 30 C LYS A 2 2.429 -3.703 2.859 1.00 0.00 C ATOM 31 O LYS A 2 2.228 -3.041 3.874 1.00 0.00 O ATOM 32 CB LYS A 2 4.059 -5.613 3.112 1.00 0.00 C ATOM 33 CG LYS A 2 5.423 -6.170 2.677 1.00 0.00 C ATOM 34 CD LYS A 2 5.597 -7.650 3.050 1.00 0.00 C ATOM 35 CE LYS A 2 5.503 -7.920 4.558 1.00 0.00 C ATOM 36 NZ LYS A 2 6.471 -7.113 5.322 1.00 0.00 N ATOM 0 H LYS A 2 4.659 -3.004 4.019 1.00 0.00 H new ATOM 0 HA LYS A 2 3.925 -4.279 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.008 -5.573 4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.266 -6.283 2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.532 -6.055 1.599 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.216 -5.585 3.142 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.836 -8.237 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.565 -7.996 2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.493 -7.699 4.904 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.681 -8.978 4.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.459 -7.409 6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.424 -7.252 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.213 -6.108 5.256 1.00 0.00 H new ATOM 50 N CYS A 3 1.470 -4.015 1.984 1.00 0.00 N ATOM 51 CA CYS A 3 0.077 -3.611 2.123 1.00 0.00 C ATOM 52 C CYS A 3 -0.700 -4.537 3.058 1.00 0.00 C ATOM 53 O CYS A 3 -1.643 -4.102 3.715 1.00 0.00 O ATOM 54 CB CYS A 3 -0.567 -3.583 0.736 1.00 0.00 C ATOM 55 SG CYS A 3 -2.362 -3.585 0.746 1.00 0.00 S ATOM 0 H CYS A 3 1.648 -4.566 1.144 1.00 0.00 H new ATOM 0 HA CYS A 3 0.047 -2.618 2.571 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.221 -2.695 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.219 -4.447 0.171 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.803 -3.152 -0.398 1.00 0.00 H new ATOM 60 N GLY A 4 -0.339 -5.822 3.122 1.00 0.00 N ATOM 61 CA GLY A 4 -1.019 -6.779 3.988 1.00 0.00 C ATOM 62 C GLY A 4 -2.331 -7.260 3.367 1.00 0.00 C ATOM 63 O GLY A 4 -2.568 -8.463 3.287 1.00 0.00 O ATOM 0 H GLY A 4 0.426 -6.222 2.579 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.367 -7.633 4.171 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.220 -6.318 4.955 1.00 0.00 H new ATOM 67 N LEU A 5 -3.178 -6.335 2.905 1.00 0.00 N ATOM 68 CA LEU A 5 -4.452 -6.672 2.273 1.00 0.00 C ATOM 69 C LEU A 5 -4.223 -7.308 0.894 1.00 0.00 C ATOM 70 O LEU A 5 -5.129 -7.922 0.336 1.00 0.00 O ATOM 71 CB LEU A 5 -5.344 -5.425 2.164 1.00 0.00 C ATOM 72 CG LEU A 5 -5.558 -4.691 3.500 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.438 -3.459 3.265 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.220 -5.591 4.550 1.00 0.00 C ATOM 0 H LEU A 5 -2.997 -5.333 2.960 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.965 -7.403 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.899 -4.734 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.314 -5.718 1.763 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.579 -4.398 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.592 -2.936 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.948 -2.791 2.556 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.401 -3.771 2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.352 -5.033 5.477 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.192 -5.922 4.184 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.587 -6.459 4.736 1.00 0.00 H new ATOM 86 N CYS A 6 -3.007 -7.184 0.356 1.00 0.00 N ATOM 87 CA CYS A 6 -2.541 -7.767 -0.880 1.00 0.00 C ATOM 88 C CYS A 6 -1.028 -7.687 -0.712 1.00 0.00 C ATOM 89 O CYS A 6 -0.493 -6.633 -0.386 1.00 0.00 O ATOM 90 CB CYS A 6 -3.090 -7.062 -2.127 1.00 0.00 C ATOM 91 SG CYS A 6 -2.366 -5.473 -2.587 1.00 0.00 S ATOM 0 H CYS A 6 -2.281 -6.633 0.814 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.888 -8.786 -1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.974 -7.740 -2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.160 -6.913 -1.983 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.318 -4.700 -1.543 1.00 0.00 H new ATOM 96 N GLU A 7 -0.326 -8.803 -0.851 1.00 0.00 N ATOM 97 CA GLU A 7 1.112 -8.883 -0.621 1.00 0.00 C ATOM 98 C GLU A 7 1.974 -8.243 -1.716 1.00 0.00 C ATOM 99 O GLU A 7 2.835 -8.892 -2.305 1.00 0.00 O ATOM 100 CB GLU A 7 1.513 -10.328 -0.261 1.00 0.00 C ATOM 101 CG GLU A 7 0.842 -11.435 -1.096 1.00 0.00 C ATOM 102 CD GLU A 7 1.048 -11.275 -2.601 1.00 0.00 C ATOM 103 OE1 GLU A 7 0.222 -10.557 -3.206 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.010 -11.885 -3.115 1.00 0.00 O ATOM 0 H GLU A 7 -0.744 -9.691 -1.130 1.00 0.00 H new ATOM 0 HA GLU A 7 1.333 -8.255 0.242 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.594 -10.423 -0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.280 -10.499 0.790 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.236 -12.403 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.227 -11.442 -0.883 1.00 0.00 H new ATOM 111 N ARG A 8 1.767 -6.949 -1.954 1.00 0.00 N ATOM 112 CA ARG A 8 2.561 -6.163 -2.877 1.00 0.00 C ATOM 113 C ARG A 8 3.698 -5.542 -2.062 1.00 0.00 C ATOM 114 O ARG A 8 3.504 -5.179 -0.899 1.00 0.00 O ATOM 115 CB ARG A 8 1.704 -5.070 -3.519 1.00 0.00 C ATOM 116 CG ARG A 8 0.880 -5.588 -4.703 1.00 0.00 C ATOM 117 CD ARG A 8 0.033 -4.465 -5.318 1.00 0.00 C ATOM 118 NE ARG A 8 0.863 -3.337 -5.771 1.00 0.00 N ATOM 119 CZ ARG A 8 0.401 -2.236 -6.377 1.00 0.00 C ATOM 120 NH1 ARG A 8 -0.895 -2.114 -6.669 1.00 0.00 N ATOM 121 NH2 ARG A 8 1.245 -1.253 -6.692 1.00 0.00 N ATOM 0 H ARG A 8 1.027 -6.414 -1.499 1.00 0.00 H new ATOM 0 HA ARG A 8 2.953 -6.784 -3.683 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.033 -4.652 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.349 -4.259 -3.857 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.546 -6.002 -5.460 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.231 -6.398 -4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.535 -4.859 -6.161 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.690 -4.112 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 8 1.868 -3.399 -5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.544 -2.864 -6.430 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.237 -1.271 -7.131 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.237 -1.342 -6.471 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.899 -0.412 -7.154 1.00 0.00 H new ATOM 135 N SER A 9 4.876 -5.427 -2.673 1.00 0.00 N ATOM 136 CA SER A 9 6.068 -4.847 -2.073 1.00 0.00 C ATOM 137 C SER A 9 6.172 -3.380 -2.491 1.00 0.00 C ATOM 138 O SER A 9 6.143 -3.086 -3.684 1.00 0.00 O ATOM 139 CB SER A 9 7.297 -5.630 -2.545 1.00 0.00 C ATOM 140 OG SER A 9 7.065 -7.020 -2.422 1.00 0.00 O ATOM 0 H SER A 9 5.028 -5.746 -3.630 1.00 0.00 H new ATOM 0 HA SER A 9 6.012 -4.901 -0.986 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.520 -5.381 -3.583 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.168 -5.345 -1.955 1.00 0.00 H new ATOM 0 HG SER A 9 7.856 -7.512 -2.728 1.00 0.00 H new ATOM 146 N PHE A 10 6.297 -2.470 -1.523 1.00 0.00 N ATOM 147 CA PHE A 10 6.399 -1.034 -1.740 1.00 0.00 C ATOM 148 C PHE A 10 7.763 -0.556 -1.255 1.00 0.00 C ATOM 149 O PHE A 10 8.156 -0.824 -0.120 1.00 0.00 O ATOM 150 CB PHE A 10 5.259 -0.322 -1.005 1.00 0.00 C ATOM 151 CG PHE A 10 3.893 -0.770 -1.470 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.320 -0.200 -2.618 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.280 -1.875 -0.853 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.136 -0.737 -3.149 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.133 -2.453 -1.420 1.00 0.00 C ATOM 156 CZ PHE A 10 1.548 -1.870 -2.560 1.00 0.00 C ATOM 0 H PHE A 10 6.331 -2.725 -0.536 1.00 0.00 H new ATOM 0 HA PHE A 10 6.309 -0.801 -2.801 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.352 -0.506 0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.353 0.754 -1.153 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.789 0.650 -3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.693 -2.280 0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.676 -0.278 -4.012 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.701 -3.341 -0.983 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.648 -2.293 -2.982 1.00 0.00 H new ATOM 166 N VAL A 11 8.488 0.152 -2.125 1.00 0.00 N ATOM 167 CA VAL A 11 9.819 0.658 -1.818 1.00 0.00 C ATOM 168 C VAL A 11 9.784 1.725 -0.717 1.00 0.00 C ATOM 169 O VAL A 11 10.728 1.830 0.062 1.00 0.00 O ATOM 170 CB VAL A 11 10.523 1.150 -3.097 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.579 0.039 -4.156 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.876 2.402 -3.702 1.00 0.00 C ATOM 0 H VAL A 11 8.164 0.388 -3.063 1.00 0.00 H new ATOM 0 HA VAL A 11 10.411 -0.166 -1.419 1.00 0.00 H new ATOM 0 HB VAL A 11 11.534 1.422 -2.792 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.081 0.412 -5.049 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.130 -0.814 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.566 -0.271 -4.412 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.420 2.695 -4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.839 2.187 -3.960 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.908 3.215 -2.977 1.00 0.00 H new ATOM 182 N GLU A 12 8.705 2.512 -0.649 1.00 0.00 N ATOM 183 CA GLU A 12 8.539 3.570 0.332 1.00 0.00 C ATOM 184 C GLU A 12 7.088 3.614 0.815 1.00 0.00 C ATOM 185 O GLU A 12 6.162 3.309 0.061 1.00 0.00 O ATOM 186 CB GLU A 12 9.022 4.906 -0.254 1.00 0.00 C ATOM 187 CG GLU A 12 8.290 5.324 -1.538 1.00 0.00 C ATOM 188 CD GLU A 12 8.937 6.553 -2.171 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.902 6.354 -2.938 1.00 0.00 O ATOM 190 OE2 GLU A 12 8.457 7.667 -1.864 1.00 0.00 O ATOM 0 H GLU A 12 7.915 2.424 -1.288 1.00 0.00 H new ATOM 0 HA GLU A 12 9.154 3.369 1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.895 5.687 0.495 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.089 4.835 -0.463 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.299 4.498 -2.250 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.245 5.537 -1.311 1.00 0.00 H new ATOM 197 N LYS A 13 6.897 3.996 2.082 1.00 0.00 N ATOM 198 CA LYS A 13 5.586 4.093 2.712 1.00 0.00 C ATOM 199 C LYS A 13 4.662 5.023 1.920 1.00 0.00 C ATOM 200 O LYS A 13 3.457 4.797 1.863 1.00 0.00 O ATOM 201 CB LYS A 13 5.754 4.549 4.167 1.00 0.00 C ATOM 202 CG LYS A 13 4.460 4.383 4.976 1.00 0.00 C ATOM 203 CD LYS A 13 4.707 4.750 6.445 1.00 0.00 C ATOM 204 CE LYS A 13 3.481 4.461 7.319 1.00 0.00 C ATOM 205 NZ LYS A 13 2.309 5.250 6.902 1.00 0.00 N ATOM 0 H LYS A 13 7.664 4.249 2.704 1.00 0.00 H new ATOM 0 HA LYS A 13 5.111 3.112 2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.552 3.974 4.637 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.061 5.595 4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.678 5.019 4.561 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.106 3.354 4.904 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.562 4.188 6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.964 5.807 6.517 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.241 3.399 7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.717 4.684 8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.527 5.089 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.556 6.260 6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.016 4.958 5.948 1.00 0.00 H new ATOM 219 N SER A 14 5.213 6.066 1.301 1.00 0.00 N ATOM 220 CA SER A 14 4.487 7.025 0.486 1.00 0.00 C ATOM 221 C SER A 14 3.754 6.312 -0.658 1.00 0.00 C ATOM 222 O SER A 14 2.584 6.588 -0.923 1.00 0.00 O ATOM 223 CB SER A 14 5.493 8.063 -0.041 1.00 0.00 C ATOM 224 OG SER A 14 6.821 7.671 0.280 1.00 0.00 O ATOM 0 H SER A 14 6.211 6.269 1.358 1.00 0.00 H new ATOM 0 HA SER A 14 3.726 7.532 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.388 8.165 -1.121 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.280 9.039 0.394 1.00 0.00 H new ATOM 0 HG SER A 14 7.427 7.952 -0.437 1.00 0.00 H new ATOM 230 N ALA A 15 4.441 5.381 -1.329 1.00 0.00 N ATOM 231 CA ALA A 15 3.862 4.635 -2.436 1.00 0.00 C ATOM 232 C ALA A 15 2.656 3.866 -1.924 1.00 0.00 C ATOM 233 O ALA A 15 1.593 3.888 -2.537 1.00 0.00 O ATOM 234 CB ALA A 15 4.895 3.694 -3.063 1.00 0.00 C ATOM 0 H ALA A 15 5.407 5.130 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 15 3.546 5.325 -3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.437 3.148 -3.888 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.738 4.276 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.247 2.987 -2.311 1.00 0.00 H new ATOM 240 N LEU A 16 2.805 3.194 -0.783 1.00 0.00 N ATOM 241 CA LEU A 16 1.715 2.466 -0.207 1.00 0.00 C ATOM 242 C LEU A 16 0.595 3.426 0.210 1.00 0.00 C ATOM 243 O LEU A 16 -0.580 3.130 0.006 1.00 0.00 O ATOM 244 CB LEU A 16 2.234 1.665 0.968 1.00 0.00 C ATOM 245 CG LEU A 16 1.049 0.865 1.494 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.964 -0.514 0.894 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.120 0.848 2.988 1.00 0.00 C ATOM 0 H LEU A 16 3.675 3.149 -0.253 1.00 0.00 H new ATOM 0 HA LEU A 16 1.291 1.779 -0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.044 1.004 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.634 2.322 1.741 1.00 0.00 H new ATOM 0 HG LEU A 16 0.122 1.349 1.186 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.101 -1.037 1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.858 -0.434 -0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.872 -1.070 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.279 0.279 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.054 0.383 3.303 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.078 1.870 3.366 1.00 0.00 H new ATOM 259 N SER A 17 0.928 4.579 0.785 1.00 0.00 N ATOM 260 CA SER A 17 -0.084 5.558 1.164 1.00 0.00 C ATOM 261 C SER A 17 -0.956 5.837 -0.063 1.00 0.00 C ATOM 262 O SER A 17 -2.180 5.889 0.031 1.00 0.00 O ATOM 263 CB SER A 17 0.568 6.826 1.724 1.00 0.00 C ATOM 264 OG SER A 17 1.442 6.499 2.788 1.00 0.00 O ATOM 0 H SER A 17 1.886 4.856 0.997 1.00 0.00 H new ATOM 0 HA SER A 17 -0.716 5.169 1.963 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.119 7.338 0.936 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.201 7.514 2.074 1.00 0.00 H new ATOM 0 HG SER A 17 2.214 6.008 2.438 1.00 0.00 H new ATOM 270 N ARG A 18 -0.312 5.972 -1.227 1.00 0.00 N ATOM 271 CA ARG A 18 -1.008 6.153 -2.489 1.00 0.00 C ATOM 272 C ARG A 18 -1.660 4.839 -2.961 1.00 0.00 C ATOM 273 O ARG A 18 -2.610 4.881 -3.742 1.00 0.00 O ATOM 274 CB ARG A 18 -0.031 6.728 -3.526 1.00 0.00 C ATOM 275 CG ARG A 18 -0.692 7.184 -4.839 1.00 0.00 C ATOM 276 CD ARG A 18 -1.835 8.189 -4.643 1.00 0.00 C ATOM 277 NE ARG A 18 -1.424 9.327 -3.807 1.00 0.00 N ATOM 278 CZ ARG A 18 -2.259 10.230 -3.277 1.00 0.00 C ATOM 279 NH1 ARG A 18 -3.569 10.173 -3.522 1.00 0.00 N ATOM 280 NH2 ARG A 18 -1.778 11.198 -2.496 1.00 0.00 N ATOM 0 H ARG A 18 0.704 5.958 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.824 6.864 -2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.492 7.576 -3.083 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.722 5.974 -3.755 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.067 7.632 -5.480 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.076 6.309 -5.364 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.169 8.554 -5.614 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.685 7.687 -4.181 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.428 9.437 -3.617 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.945 9.436 -4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.195 10.866 -3.113 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.777 11.249 -2.304 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.411 11.888 -2.090 1.00 0.00 H new ATOM 294 N HIS A 19 -1.198 3.663 -2.507 1.00 0.00 N ATOM 295 CA HIS A 19 -1.771 2.393 -2.932 1.00 0.00 C ATOM 296 C HIS A 19 -3.148 2.201 -2.311 1.00 0.00 C ATOM 297 O HIS A 19 -4.009 1.576 -2.929 1.00 0.00 O ATOM 298 CB HIS A 19 -0.825 1.244 -2.593 1.00 0.00 C ATOM 299 CG HIS A 19 -1.411 -0.114 -2.842 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.920 -0.599 -4.026 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.721 -1.007 -1.859 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.514 -1.774 -3.750 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.415 -2.056 -2.443 1.00 0.00 N ATOM 0 H HIS A 19 -0.427 3.574 -1.845 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.899 2.401 -4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.086 1.350 -3.181 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.538 1.319 -1.544 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.858 -0.151 -4.940 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.471 -0.914 -0.813 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.003 -2.403 -4.480 1.00 0.00 H new ATOM 311 N GLN A 20 -3.386 2.750 -1.113 1.00 0.00 N ATOM 312 CA GLN A 20 -4.680 2.633 -0.462 1.00 0.00 C ATOM 313 C GLN A 20 -5.849 3.256 -1.236 1.00 0.00 C ATOM 314 O GLN A 20 -6.965 3.278 -0.727 1.00 0.00 O ATOM 315 CB GLN A 20 -4.594 3.090 0.993 1.00 0.00 C ATOM 316 CG GLN A 20 -3.561 2.248 1.749 1.00 0.00 C ATOM 317 CD GLN A 20 -3.841 0.750 1.693 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.871 0.282 2.167 1.00 0.00 O ATOM 319 NE2 GLN A 20 -2.919 -0.006 1.107 1.00 0.00 N ATOM 0 H GLN A 20 -2.694 3.278 -0.582 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.929 1.572 -0.462 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.317 4.143 1.036 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.570 2.997 1.470 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.572 2.441 1.333 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.536 2.567 2.791 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.076 0.422 0.725 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.054 -1.015 1.039 1.00 0.00 H new ATOM 328 N ARG A 21 -5.633 3.720 -2.473 1.00 0.00 N ATOM 329 CA ARG A 21 -6.728 4.094 -3.354 1.00 0.00 C ATOM 330 C ARG A 21 -7.596 2.832 -3.489 1.00 0.00 C ATOM 331 O ARG A 21 -8.822 2.919 -3.503 1.00 0.00 O ATOM 332 CB ARG A 21 -6.187 4.495 -4.732 1.00 0.00 C ATOM 333 CG ARG A 21 -5.568 5.897 -4.724 1.00 0.00 C ATOM 334 CD ARG A 21 -4.749 6.124 -6.000 1.00 0.00 C ATOM 335 NE ARG A 21 -5.556 5.923 -7.213 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.059 5.822 -8.453 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.748 5.946 -8.670 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.879 5.596 -9.479 1.00 0.00 N ATOM 0 H ARG A 21 -4.706 3.843 -2.880 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.289 4.941 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.438 3.771 -5.051 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.996 4.461 -5.462 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.354 6.649 -4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.930 6.015 -3.848 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.345 7.136 -5.997 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.899 5.441 -6.012 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.568 5.856 -7.102 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.116 6.119 -7.888 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.378 5.868 -9.617 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.882 5.500 -9.319 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.504 5.519 -10.424 1.00 0.00 H new ATOM 352 N VAL A 22 -6.946 1.659 -3.555 1.00 0.00 N ATOM 353 CA VAL A 22 -7.615 0.367 -3.590 1.00 0.00 C ATOM 354 C VAL A 22 -7.780 -0.052 -2.118 1.00 0.00 C ATOM 355 O VAL A 22 -6.940 0.290 -1.287 1.00 0.00 O ATOM 356 CB VAL A 22 -6.863 -0.664 -4.470 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.783 -0.102 -5.387 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.138 -1.733 -3.667 1.00 0.00 C ATOM 0 H VAL A 22 -5.929 1.590 -3.586 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.591 0.425 -4.071 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.694 -1.057 -5.056 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.327 -0.915 -5.953 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.228 0.615 -6.077 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.020 0.396 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.634 -2.420 -4.347 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.402 -1.262 -3.016 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.858 -2.284 -3.062 1.00 0.00 H new ATOM 368 N HIS A 23 -8.855 -0.773 -1.778 1.00 0.00 N ATOM 369 CA HIS A 23 -9.213 -1.210 -0.421 1.00 0.00 C ATOM 370 C HIS A 23 -9.710 -0.018 0.398 1.00 0.00 C ATOM 371 O HIS A 23 -10.851 0.008 0.853 1.00 0.00 O ATOM 372 CB HIS A 23 -8.088 -1.912 0.371 1.00 0.00 C ATOM 373 CG HIS A 23 -7.034 -2.656 -0.400 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.216 -3.785 -1.166 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.697 -2.355 -0.389 1.00 0.00 C ATOM 376 CE1 HIS A 23 -6.007 -4.144 -1.635 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.053 -3.342 -1.148 1.00 0.00 N ATOM 0 H HIS A 23 -9.532 -1.083 -2.475 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.991 -1.958 -0.571 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.587 -1.157 0.977 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.555 -2.615 1.060 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.101 -4.260 -1.345 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.229 -1.518 0.109 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.831 -4.967 -2.312 1.00 0.00 H new ATOM 385 N LYS A 24 -8.821 0.961 0.581 1.00 0.00 N ATOM 386 CA LYS A 24 -9.017 2.185 1.324 1.00 0.00 C ATOM 387 C LYS A 24 -9.563 1.897 2.724 1.00 0.00 C ATOM 388 O LYS A 24 -10.556 2.482 3.153 1.00 0.00 O ATOM 389 CB LYS A 24 -9.872 3.148 0.485 1.00 0.00 C ATOM 390 CG LYS A 24 -9.749 4.603 0.952 1.00 0.00 C ATOM 391 CD LYS A 24 -10.200 5.585 -0.140 1.00 0.00 C ATOM 392 CE LYS A 24 -11.622 5.326 -0.654 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.614 5.367 0.435 1.00 0.00 N ATOM 0 H LYS A 24 -7.884 0.905 0.182 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.065 2.685 1.502 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.571 3.079 -0.560 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.916 2.840 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.352 4.751 1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.715 4.812 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.144 6.601 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.505 5.528 -0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.878 6.072 -1.407 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.660 4.353 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.571 5.289 0.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.446 4.575 1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.526 6.266 0.951 1.00 0.00 H new