USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 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 -128:sc= 0.232 USER MOD Set 1.2: A 6 CYS SG : rot 9:sc= 1.47 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -1.66 K(o=-1.6,f=-4.1) USER MOD Set 1.4: A 20 GLN :FLIP amide:sc= -0.393 F(o=-3,f=-1.6) USER MOD Set 1.5: A 23 HIS : no HD1:sc= -1.28 K(o=-1.6,f=-4.5!) USER MOD Single : A 1 TYR N :NH3+ -159:sc= 1.22 (180deg=1.01) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -164:sc= 0.309 USER MOD Single : A 17 SER OG : rot 74:sc= 1.19 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc=-0.000516 (180deg=-0.109) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.799 -2.328 1.787 1.00 0.00 N ATOM 8 CA TYR A 1 6.534 -2.122 2.479 1.00 0.00 C ATOM 9 C TYR A 1 5.474 -3.007 1.831 1.00 0.00 C ATOM 10 O TYR A 1 5.152 -2.832 0.658 1.00 0.00 O ATOM 11 CB TYR A 1 6.130 -0.647 2.401 1.00 0.00 C ATOM 12 CG TYR A 1 7.008 0.271 3.221 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.161 0.844 2.658 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.703 0.492 4.576 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.993 1.663 3.440 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.529 1.320 5.354 1.00 0.00 C ATOM 17 CZ TYR A 1 8.676 1.898 4.789 1.00 0.00 C ATOM 18 OH TYR A 1 9.467 2.707 5.549 1.00 0.00 O ATOM 0 H1 TYR A 1 8.584 -2.032 2.402 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.905 -3.335 1.550 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.813 -1.764 0.913 1.00 0.00 H new ATOM 0 HA TYR A 1 6.634 -2.389 3.531 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.159 -0.327 1.359 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.098 -0.544 2.738 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.408 0.655 1.624 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.835 0.026 5.018 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.874 2.111 3.005 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.281 1.512 6.388 1.00 0.00 H new ATOM 0 HH TYR A 1 9.103 2.761 6.457 1.00 0.00 H new ATOM 28 N LYS A 2 4.933 -3.951 2.600 1.00 0.00 N ATOM 29 CA LYS A 2 3.905 -4.881 2.156 1.00 0.00 C ATOM 30 C LYS A 2 2.567 -4.376 2.691 1.00 0.00 C ATOM 31 O LYS A 2 2.454 -4.068 3.875 1.00 0.00 O ATOM 32 CB LYS A 2 4.227 -6.287 2.677 1.00 0.00 C ATOM 33 CG LYS A 2 5.515 -6.827 2.040 1.00 0.00 C ATOM 34 CD LYS A 2 5.891 -8.178 2.660 1.00 0.00 C ATOM 35 CE LYS A 2 7.198 -8.701 2.057 1.00 0.00 C ATOM 36 NZ LYS A 2 7.571 -9.998 2.648 1.00 0.00 N ATOM 0 H LYS A 2 5.207 -4.091 3.573 1.00 0.00 H new ATOM 0 HA LYS A 2 3.861 -4.939 1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.336 -6.261 3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.398 -6.959 2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.377 -6.939 0.965 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.327 -6.114 2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.999 -8.072 3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.091 -8.898 2.489 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.088 -8.807 0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.996 -7.978 2.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.460 -10.331 2.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.698 -9.888 3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.819 -10.692 2.465 1.00 0.00 H new ATOM 50 N CYS A 3 1.554 -4.279 1.826 1.00 0.00 N ATOM 51 CA CYS A 3 0.232 -3.777 2.200 1.00 0.00 C ATOM 52 C CYS A 3 -0.569 -4.733 3.095 1.00 0.00 C ATOM 53 O CYS A 3 -1.583 -4.337 3.668 1.00 0.00 O ATOM 54 CB CYS A 3 -0.526 -3.331 0.941 1.00 0.00 C ATOM 55 SG CYS A 3 -2.236 -3.888 0.792 1.00 0.00 S ATOM 0 H CYS A 3 1.629 -4.547 0.845 1.00 0.00 H new ATOM 0 HA CYS A 3 0.376 -2.904 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.518 -2.242 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.025 -3.683 0.069 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.407 -4.460 -0.363 1.00 0.00 H new ATOM 60 N GLY A 4 -0.144 -5.991 3.243 1.00 0.00 N ATOM 61 CA GLY A 4 -0.825 -6.950 4.107 1.00 0.00 C ATOM 62 C GLY A 4 -2.062 -7.538 3.433 1.00 0.00 C ATOM 63 O GLY A 4 -2.170 -8.754 3.301 1.00 0.00 O ATOM 0 H GLY A 4 0.677 -6.368 2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.138 -7.754 4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.115 -6.460 5.037 1.00 0.00 H new ATOM 67 N LEU A 5 -2.988 -6.685 2.982 1.00 0.00 N ATOM 68 CA LEU A 5 -4.198 -7.140 2.296 1.00 0.00 C ATOM 69 C LEU A 5 -3.801 -7.731 0.938 1.00 0.00 C ATOM 70 O LEU A 5 -4.460 -8.630 0.423 1.00 0.00 O ATOM 71 CB LEU A 5 -5.184 -5.977 2.111 1.00 0.00 C ATOM 72 CG LEU A 5 -5.607 -5.295 3.423 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.504 -4.096 3.096 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.362 -6.259 4.347 1.00 0.00 C ATOM 0 H LEU A 5 -2.920 -5.672 3.081 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.694 -7.903 2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.731 -5.232 1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.075 -6.348 1.604 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.706 -4.970 3.944 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.809 -3.606 4.021 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.954 -3.389 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.388 -4.439 2.559 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.644 -5.740 5.263 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.259 -6.618 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.720 -7.105 4.592 1.00 0.00 H new ATOM 86 N CYS A 6 -2.699 -7.229 0.381 1.00 0.00 N ATOM 87 CA CYS A 6 -2.072 -7.676 -0.845 1.00 0.00 C ATOM 88 C CYS A 6 -0.611 -7.268 -0.662 1.00 0.00 C ATOM 89 O CYS A 6 -0.270 -6.087 -0.648 1.00 0.00 O ATOM 90 CB CYS A 6 -2.772 -7.132 -2.099 1.00 0.00 C ATOM 91 SG CYS A 6 -2.310 -5.495 -2.700 1.00 0.00 S ATOM 0 H CYS A 6 -2.195 -6.451 0.807 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.150 -8.749 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.602 -7.842 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.844 -7.123 -1.903 1.00 0.00 H new ATOM 0 HG CYS A 6 -1.265 -5.074 -2.052 1.00 0.00 H new ATOM 96 N GLU A 7 0.268 -8.243 -0.445 1.00 0.00 N ATOM 97 CA GLU A 7 1.668 -7.987 -0.148 1.00 0.00 C ATOM 98 C GLU A 7 2.505 -7.589 -1.362 1.00 0.00 C ATOM 99 O GLU A 7 3.530 -8.202 -1.648 1.00 0.00 O ATOM 100 CB GLU A 7 2.256 -9.182 0.611 1.00 0.00 C ATOM 101 CG GLU A 7 1.482 -9.447 1.912 1.00 0.00 C ATOM 102 CD GLU A 7 2.168 -10.515 2.757 1.00 0.00 C ATOM 103 OE1 GLU A 7 1.870 -11.704 2.523 1.00 0.00 O ATOM 104 OE2 GLU A 7 2.994 -10.116 3.607 1.00 0.00 O ATOM 0 H GLU A 7 0.026 -9.233 -0.471 1.00 0.00 H new ATOM 0 HA GLU A 7 1.708 -7.105 0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.225 -10.069 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.304 -8.991 0.840 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.402 -8.523 2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.466 -9.764 1.675 1.00 0.00 H new ATOM 111 N ARG A 8 2.087 -6.529 -2.050 1.00 0.00 N ATOM 112 CA ARG A 8 2.850 -5.958 -3.144 1.00 0.00 C ATOM 113 C ARG A 8 3.959 -5.169 -2.438 1.00 0.00 C ATOM 114 O ARG A 8 3.665 -4.329 -1.589 1.00 0.00 O ATOM 115 CB ARG A 8 1.941 -5.069 -4.003 1.00 0.00 C ATOM 116 CG ARG A 8 1.035 -5.887 -4.931 1.00 0.00 C ATOM 117 CD ARG A 8 0.051 -4.967 -5.671 1.00 0.00 C ATOM 118 NE ARG A 8 -0.563 -5.654 -6.819 1.00 0.00 N ATOM 119 CZ ARG A 8 -1.757 -6.264 -6.852 1.00 0.00 C ATOM 120 NH1 ARG A 8 -2.543 -6.315 -5.777 1.00 0.00 N ATOM 121 NH2 ARG A 8 -2.172 -6.832 -7.985 1.00 0.00 N ATOM 0 H ARG A 8 1.209 -6.046 -1.860 1.00 0.00 H new ATOM 0 HA ARG A 8 3.265 -6.694 -3.832 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.325 -4.448 -3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.555 -4.395 -4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.642 -6.435 -5.652 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.484 -6.627 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.728 -4.636 -4.984 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.573 -4.074 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.022 -5.668 -7.683 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.241 -5.884 -4.903 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.447 -6.785 -5.828 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.583 -6.800 -8.817 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.079 -7.298 -8.020 1.00 0.00 H new ATOM 135 N SER A 9 5.225 -5.454 -2.746 1.00 0.00 N ATOM 136 CA SER A 9 6.364 -4.819 -2.097 1.00 0.00 C ATOM 137 C SER A 9 6.600 -3.393 -2.601 1.00 0.00 C ATOM 138 O SER A 9 7.349 -3.188 -3.555 1.00 0.00 O ATOM 139 CB SER A 9 7.607 -5.687 -2.317 1.00 0.00 C ATOM 140 OG SER A 9 7.340 -7.013 -1.896 1.00 0.00 O ATOM 0 H SER A 9 5.486 -6.136 -3.458 1.00 0.00 H new ATOM 0 HA SER A 9 6.151 -4.737 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.887 -5.678 -3.370 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.451 -5.280 -1.759 1.00 0.00 H new ATOM 0 HG SER A 9 8.135 -7.568 -2.039 1.00 0.00 H new ATOM 146 N PHE A 10 5.984 -2.406 -1.953 1.00 0.00 N ATOM 147 CA PHE A 10 6.158 -1.002 -2.296 1.00 0.00 C ATOM 148 C PHE A 10 7.490 -0.529 -1.716 1.00 0.00 C ATOM 149 O PHE A 10 7.792 -0.795 -0.557 1.00 0.00 O ATOM 150 CB PHE A 10 4.993 -0.176 -1.743 1.00 0.00 C ATOM 151 CG PHE A 10 3.667 -0.524 -2.386 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.382 -0.063 -3.684 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.816 -1.464 -1.781 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.290 -0.589 -4.393 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.720 -1.983 -2.482 1.00 0.00 C ATOM 156 CZ PHE A 10 1.486 -1.583 -3.809 1.00 0.00 C ATOM 0 H PHE A 10 5.347 -2.562 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 10 6.167 -0.874 -3.378 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.922 -0.333 -0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.199 0.883 -1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.003 0.696 -4.136 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.008 -1.788 -0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.068 -0.230 -5.387 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.057 -2.689 -2.004 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.690 -2.039 -4.379 1.00 0.00 H new ATOM 166 N VAL A 11 8.300 0.165 -2.516 1.00 0.00 N ATOM 167 CA VAL A 11 9.601 0.649 -2.136 1.00 0.00 C ATOM 168 C VAL A 11 9.531 1.624 -0.953 1.00 0.00 C ATOM 169 O VAL A 11 10.384 1.570 -0.069 1.00 0.00 O ATOM 170 CB VAL A 11 10.202 1.277 -3.405 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.578 1.842 -3.103 1.00 0.00 C ATOM 172 CG2 VAL A 11 10.355 0.243 -4.534 1.00 0.00 C ATOM 0 H VAL A 11 8.048 0.407 -3.474 1.00 0.00 H new ATOM 0 HA VAL A 11 10.238 -0.157 -1.773 1.00 0.00 H new ATOM 0 HB VAL A 11 9.519 2.063 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.996 2.285 -4.007 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.496 2.606 -2.330 1.00 0.00 H new ATOM 0 HG13 VAL A 11 12.231 1.042 -2.755 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.783 0.725 -5.413 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.013 -0.561 -4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.378 -0.169 -4.785 1.00 0.00 H new ATOM 182 N GLU A 12 8.533 2.516 -0.936 1.00 0.00 N ATOM 183 CA GLU A 12 8.379 3.528 0.101 1.00 0.00 C ATOM 184 C GLU A 12 6.991 3.503 0.739 1.00 0.00 C ATOM 185 O GLU A 12 6.012 3.055 0.136 1.00 0.00 O ATOM 186 CB GLU A 12 8.581 4.916 -0.512 1.00 0.00 C ATOM 187 CG GLU A 12 9.927 5.095 -1.220 1.00 0.00 C ATOM 188 CD GLU A 12 10.181 6.543 -1.642 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.197 7.317 -1.687 1.00 0.00 O ATOM 190 OE2 GLU A 12 11.361 6.850 -1.914 1.00 0.00 O ATOM 0 H GLU A 12 7.806 2.551 -1.651 1.00 0.00 H new ATOM 0 HA GLU A 12 9.121 3.311 0.869 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.779 5.107 -1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.493 5.665 0.275 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.728 4.768 -0.558 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.959 4.453 -2.100 1.00 0.00 H new ATOM 197 N LYS A 13 6.913 4.038 1.963 1.00 0.00 N ATOM 198 CA LYS A 13 5.656 4.162 2.684 1.00 0.00 C ATOM 199 C LYS A 13 4.716 5.118 1.943 1.00 0.00 C ATOM 200 O LYS A 13 3.500 5.035 2.097 1.00 0.00 O ATOM 201 CB LYS A 13 5.897 4.564 4.149 1.00 0.00 C ATOM 202 CG LYS A 13 6.173 6.053 4.424 1.00 0.00 C ATOM 203 CD LYS A 13 4.882 6.880 4.575 1.00 0.00 C ATOM 204 CE LYS A 13 5.164 8.255 5.189 1.00 0.00 C ATOM 205 NZ LYS A 13 3.928 9.051 5.280 1.00 0.00 N ATOM 0 H LYS A 13 7.721 4.394 2.474 1.00 0.00 H new ATOM 0 HA LYS A 13 5.162 3.191 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.024 4.267 4.731 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.742 3.987 4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.767 6.146 5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.770 6.464 3.610 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.413 7.006 3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.173 6.339 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.597 8.133 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.899 8.785 4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.142 9.979 5.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.530 9.184 4.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.237 8.553 5.877 1.00 0.00 H new ATOM 219 N SER A 14 5.265 6.027 1.130 1.00 0.00 N ATOM 220 CA SER A 14 4.497 6.980 0.347 1.00 0.00 C ATOM 221 C SER A 14 3.683 6.173 -0.660 1.00 0.00 C ATOM 222 O SER A 14 2.455 6.247 -0.693 1.00 0.00 O ATOM 223 CB SER A 14 5.488 7.920 -0.349 1.00 0.00 C ATOM 224 OG SER A 14 6.579 7.136 -0.800 1.00 0.00 O ATOM 0 H SER A 14 6.273 6.116 1.001 1.00 0.00 H new ATOM 0 HA SER A 14 3.821 7.583 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.010 8.428 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.831 8.693 0.339 1.00 0.00 H new ATOM 0 HG SER A 14 7.332 7.722 -1.023 1.00 0.00 H new ATOM 230 N ALA A 15 4.397 5.383 -1.464 1.00 0.00 N ATOM 231 CA ALA A 15 3.813 4.492 -2.454 1.00 0.00 C ATOM 232 C ALA A 15 2.790 3.574 -1.782 1.00 0.00 C ATOM 233 O ALA A 15 1.702 3.383 -2.315 1.00 0.00 O ATOM 234 CB ALA A 15 4.908 3.697 -3.167 1.00 0.00 C ATOM 0 H ALA A 15 5.416 5.348 -1.441 1.00 0.00 H new ATOM 0 HA ALA A 15 3.293 5.079 -3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.455 3.035 -3.905 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.590 4.385 -3.667 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.460 3.104 -2.438 1.00 0.00 H new ATOM 240 N LEU A 16 3.118 3.017 -0.610 1.00 0.00 N ATOM 241 CA LEU A 16 2.222 2.163 0.135 1.00 0.00 C ATOM 242 C LEU A 16 0.929 2.924 0.457 1.00 0.00 C ATOM 243 O LEU A 16 -0.171 2.468 0.146 1.00 0.00 O ATOM 244 CB LEU A 16 2.990 1.746 1.394 1.00 0.00 C ATOM 245 CG LEU A 16 2.407 0.586 2.191 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.972 0.828 2.624 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.435 -0.701 1.385 1.00 0.00 C ATOM 0 H LEU A 16 4.023 3.155 -0.159 1.00 0.00 H new ATOM 0 HA LEU A 16 1.919 1.278 -0.425 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.007 1.483 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.061 2.611 2.053 1.00 0.00 H new ATOM 0 HG LEU A 16 3.035 0.501 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.612 -0.033 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.927 1.718 3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.346 0.973 1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.013 -1.512 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.848 -0.574 0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.465 -0.943 1.121 1.00 0.00 H new ATOM 259 N SER A 17 1.052 4.097 1.080 1.00 0.00 N ATOM 260 CA SER A 17 -0.100 4.906 1.446 1.00 0.00 C ATOM 261 C SER A 17 -0.941 5.207 0.208 1.00 0.00 C ATOM 262 O SER A 17 -2.162 5.075 0.246 1.00 0.00 O ATOM 263 CB SER A 17 0.351 6.193 2.145 1.00 0.00 C ATOM 264 OG SER A 17 1.154 5.890 3.270 1.00 0.00 O ATOM 0 H SER A 17 1.949 4.506 1.341 1.00 0.00 H new ATOM 0 HA SER A 17 -0.720 4.349 2.148 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.912 6.815 1.448 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.520 6.769 2.457 1.00 0.00 H new ATOM 0 HG SER A 17 2.040 5.599 2.970 1.00 0.00 H new ATOM 270 N ARG A 18 -0.288 5.589 -0.895 1.00 0.00 N ATOM 271 CA ARG A 18 -0.974 5.842 -2.151 1.00 0.00 C ATOM 272 C ARG A 18 -1.725 4.570 -2.550 1.00 0.00 C ATOM 273 O ARG A 18 -2.893 4.622 -2.924 1.00 0.00 O ATOM 274 CB ARG A 18 0.030 6.308 -3.220 1.00 0.00 C ATOM 275 CG ARG A 18 -0.648 6.780 -4.517 1.00 0.00 C ATOM 276 CD ARG A 18 -0.894 5.645 -5.523 1.00 0.00 C ATOM 277 NE ARG A 18 -1.829 6.064 -6.576 1.00 0.00 N ATOM 278 CZ ARG A 18 -2.475 5.225 -7.398 1.00 0.00 C ATOM 279 NH1 ARG A 18 -2.223 3.915 -7.369 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.381 5.702 -8.253 1.00 0.00 N ATOM 0 H ARG A 18 0.722 5.728 -0.935 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.701 6.648 -2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.632 7.121 -2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.713 5.490 -3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.600 7.250 -4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.027 7.543 -4.986 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.052 5.342 -5.972 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.294 4.774 -5.003 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.998 7.063 -6.690 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.533 3.543 -6.717 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.721 3.286 -7.999 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.580 6.702 -8.280 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.875 5.067 -8.880 1.00 0.00 H new ATOM 294 N HIS A 19 -1.071 3.410 -2.462 1.00 0.00 N ATOM 295 CA HIS A 19 -1.691 2.147 -2.792 1.00 0.00 C ATOM 296 C HIS A 19 -2.909 1.924 -1.891 1.00 0.00 C ATOM 297 O HIS A 19 -3.891 1.391 -2.381 1.00 0.00 O ATOM 298 CB HIS A 19 -0.622 1.059 -2.780 1.00 0.00 C ATOM 299 CG HIS A 19 -1.213 -0.297 -2.958 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.841 -0.782 -4.082 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.412 -1.179 -1.942 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.417 -1.945 -3.735 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.207 -2.201 -2.436 1.00 0.00 N ATOM 0 H HIS A 19 -0.100 3.331 -2.160 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.101 2.129 -3.802 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.099 1.249 -3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.075 1.097 -1.838 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.865 -0.343 -5.002 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.023 -1.098 -0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.971 -2.583 -4.407 1.00 0.00 H new ATOM 311 N GLN A 20 -2.930 2.334 -0.616 1.00 0.00 N ATOM 312 CA GLN A 20 -4.154 2.196 0.167 1.00 0.00 C ATOM 313 C GLN A 20 -5.341 3.026 -0.338 1.00 0.00 C ATOM 314 O GLN A 20 -6.416 2.951 0.254 1.00 0.00 O ATOM 315 CB GLN A 20 -3.878 2.353 1.659 1.00 0.00 C ATOM 316 CG GLN A 20 -2.876 1.293 2.120 1.00 0.00 C ATOM 317 CD GLN A 20 -3.311 -0.139 1.839 1.00 0.00 C ATOM 318 OE1 GLN A 20 -2.970 -0.607 0.650 1.00 0.00 O flip ATOM 319 NE2 GLN A 20 -3.930 -0.801 2.665 1.00 0.00 N flip ATOM 0 H GLN A 20 -2.140 2.750 -0.122 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.495 1.172 0.011 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.485 3.349 1.862 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.807 2.256 2.221 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.920 1.474 1.628 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.710 1.407 3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.169 -0.394 3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.205 -1.759 2.448 1.00 0.00 H new ATOM 328 N ARG A 21 -5.210 3.773 -1.444 1.00 0.00 N ATOM 329 CA ARG A 21 -6.391 4.354 -2.078 1.00 0.00 C ATOM 330 C ARG A 21 -7.278 3.160 -2.486 1.00 0.00 C ATOM 331 O ARG A 21 -8.502 3.248 -2.500 1.00 0.00 O ATOM 332 CB ARG A 21 -5.996 5.168 -3.318 1.00 0.00 C ATOM 333 CG ARG A 21 -5.326 6.498 -2.951 1.00 0.00 C ATOM 334 CD ARG A 21 -4.602 7.088 -4.169 1.00 0.00 C ATOM 335 NE ARG A 21 -5.510 7.315 -5.303 1.00 0.00 N ATOM 336 CZ ARG A 21 -6.205 8.437 -5.537 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.163 9.460 -4.680 1.00 0.00 N ATOM 338 NH2 ARG A 21 -6.946 8.535 -6.641 1.00 0.00 N ATOM 0 H ARG A 21 -4.324 3.982 -1.903 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.910 5.033 -1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.317 4.580 -3.935 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.884 5.364 -3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.075 7.202 -2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.616 6.343 -2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.133 8.031 -3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.803 6.413 -4.476 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.621 6.552 -5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.597 9.394 -3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.697 10.308 -4.871 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.982 7.759 -7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.477 9.386 -6.825 1.00 0.00 H new ATOM 352 N VAL A 22 -6.631 2.028 -2.795 1.00 0.00 N ATOM 353 CA VAL A 22 -7.198 0.753 -3.131 1.00 0.00 C ATOM 354 C VAL A 22 -7.603 0.091 -1.808 1.00 0.00 C ATOM 355 O VAL A 22 -6.899 0.239 -0.812 1.00 0.00 O ATOM 356 CB VAL A 22 -6.046 -0.065 -3.740 1.00 0.00 C ATOM 357 CG1 VAL A 22 -6.515 -1.352 -4.363 1.00 0.00 C ATOM 358 CG2 VAL A 22 -5.235 0.615 -4.845 1.00 0.00 C ATOM 0 H VAL A 22 -5.612 1.999 -2.812 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.049 0.825 -3.809 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.417 -0.208 -2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.661 -1.888 -4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.998 -1.968 -3.605 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -7.226 -1.133 -5.159 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.454 -0.062 -5.192 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.893 0.867 -5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.779 1.525 -4.454 1.00 0.00 H new ATOM 368 N HIS A 23 -8.707 -0.659 -1.792 1.00 0.00 N ATOM 369 CA HIS A 23 -9.209 -1.435 -0.653 1.00 0.00 C ATOM 370 C HIS A 23 -9.677 -0.660 0.579 1.00 0.00 C ATOM 371 O HIS A 23 -10.714 -1.006 1.138 1.00 0.00 O ATOM 372 CB HIS A 23 -8.204 -2.478 -0.121 1.00 0.00 C ATOM 373 CG HIS A 23 -7.008 -2.827 -0.960 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.989 -3.783 -1.949 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.711 -2.500 -0.647 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.703 -4.033 -2.232 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.895 -3.333 -1.427 1.00 0.00 N ATOM 0 H HIS A 23 -9.306 -0.747 -2.613 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.079 -1.891 -1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.838 -2.122 0.842 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.754 -3.400 0.068 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.384 -1.751 0.059 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.365 -4.708 -3.005 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.878 -3.394 -1.388 1.00 0.00 H new ATOM 385 N LYS A 24 -8.895 0.320 1.044 1.00 0.00 N ATOM 386 CA LYS A 24 -9.101 1.028 2.294 1.00 0.00 C ATOM 387 C LYS A 24 -10.344 1.937 2.297 1.00 0.00 C ATOM 388 O LYS A 24 -10.252 3.154 2.444 1.00 0.00 O ATOM 389 CB LYS A 24 -7.806 1.751 2.709 1.00 0.00 C ATOM 390 CG LYS A 24 -7.544 1.702 4.221 1.00 0.00 C ATOM 391 CD LYS A 24 -8.656 2.359 5.052 1.00 0.00 C ATOM 392 CE LYS A 24 -8.292 2.410 6.540 1.00 0.00 C ATOM 393 NZ LYS A 24 -8.106 1.061 7.104 1.00 0.00 N ATOM 0 H LYS A 24 -8.074 0.647 0.535 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.329 0.286 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.962 1.301 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.860 2.792 2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.435 0.663 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.598 2.199 4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.836 3.370 4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.585 1.803 4.923 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.377 2.988 6.671 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.078 2.928 7.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.995 1.128 8.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.936 0.475 6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.255 0.627 6.692 1.00 0.00 H new