USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 GLU N :NH3+ 150:sc= 0.00706 (180deg=-0.00234) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= -0.0383 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.014) USER MOD Single : A 16 THR OG1 : rot -55:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.221 -3.483 -1.480 1.00 72.43 N ATOM 2 CA GLU A 1 -14.599 -2.223 -1.091 1.00 61.32 C ATOM 3 C GLU A 1 -14.247 -2.225 0.394 1.00 40.32 C ATOM 4 O GLU A 1 -14.998 -2.743 1.221 1.00 42.13 O ATOM 5 CB GLU A 1 -15.530 -1.051 -1.404 1.00 43.33 C ATOM 6 CG GLU A 1 -15.149 -0.289 -2.664 1.00 30.03 C ATOM 7 CD GLU A 1 -14.873 -1.208 -3.839 1.00 13.53 C ATOM 8 OE1 GLU A 1 -15.838 -1.589 -4.534 1.00 13.51 O ATOM 9 OE2 GLU A 1 -13.692 -1.543 -4.064 1.00 64.50 O ATOM 0 H1 GLU A 1 -15.882 -3.316 -2.266 1.00 72.43 H new ATOM 0 H2 GLU A 1 -14.486 -4.154 -1.782 1.00 72.43 H new ATOM 0 H3 GLU A 1 -15.739 -3.879 -0.670 1.00 72.43 H new ATOM 0 HA GLU A 1 -13.679 -2.110 -1.664 1.00 61.32 H new ATOM 0 HB2 GLU A 1 -16.548 -1.425 -1.510 1.00 43.33 H new ATOM 0 HB3 GLU A 1 -15.530 -0.362 -0.559 1.00 43.33 H new ATOM 0 HG2 GLU A 1 -15.953 0.398 -2.926 1.00 30.03 H new ATOM 0 HG3 GLU A 1 -14.265 0.316 -2.465 1.00 30.03 H new ATOM 16 N LYS A 2 -13.100 -1.642 0.725 1.00 41.12 N ATOM 17 CA LYS A 2 -12.646 -1.575 2.109 1.00 74.33 C ATOM 18 C LYS A 2 -11.342 -0.793 2.217 1.00 63.01 C ATOM 19 O LYS A 2 -11.133 -0.041 3.169 1.00 15.34 O ATOM 20 CB LYS A 2 -12.457 -2.984 2.674 1.00 22.40 C ATOM 21 CG LYS A 2 -12.925 -3.131 4.112 1.00 61.32 C ATOM 22 CD LYS A 2 -12.034 -4.083 4.893 1.00 0.33 C ATOM 23 CE LYS A 2 -11.158 -3.336 5.888 1.00 40.32 C ATOM 24 NZ LYS A 2 -11.741 -3.347 7.258 1.00 45.34 N ATOM 0 H LYS A 2 -12.467 -1.209 0.053 1.00 41.12 H new ATOM 0 HA LYS A 2 -13.408 -1.057 2.690 1.00 74.33 H new ATOM 0 HB2 LYS A 2 -13.001 -3.693 2.050 1.00 22.40 H new ATOM 0 HB3 LYS A 2 -11.402 -3.252 2.615 1.00 22.40 H new ATOM 0 HG2 LYS A 2 -12.929 -2.154 4.596 1.00 61.32 H new ATOM 0 HG3 LYS A 2 -13.951 -3.497 4.126 1.00 61.32 H new ATOM 0 HD2 LYS A 2 -12.651 -4.809 5.423 1.00 0.33 H new ATOM 0 HD3 LYS A 2 -11.405 -4.644 4.202 1.00 0.33 H new ATOM 0 HE2 LYS A 2 -10.167 -3.790 5.911 1.00 40.32 H new ATOM 0 HE3 LYS A 2 -11.029 -2.306 5.556 1.00 40.32 H new ATOM 0 HZ1 LYS A 2 -11.115 -2.828 7.906 1.00 45.34 H new ATOM 0 HZ2 LYS A 2 -12.676 -2.892 7.241 1.00 45.34 H new ATOM 0 HZ3 LYS A 2 -11.840 -4.329 7.585 1.00 45.34 H new ATOM 38 N PHE A 3 -10.465 -0.973 1.233 1.00 32.24 N ATOM 39 CA PHE A 3 -9.180 -0.284 1.218 1.00 31.03 C ATOM 40 C PHE A 3 -8.449 -0.467 2.545 1.00 34.20 C ATOM 41 O PHE A 3 -8.782 -1.354 3.332 1.00 42.43 O ATOM 42 CB PHE A 3 -9.381 1.207 0.936 1.00 62.54 C ATOM 43 CG PHE A 3 -10.311 1.479 -0.212 1.00 21.25 C ATOM 44 CD1 PHE A 3 -10.061 0.945 -1.466 1.00 14.20 C ATOM 45 CD2 PHE A 3 -11.436 2.269 -0.037 1.00 4.03 C ATOM 46 CE1 PHE A 3 -10.915 1.195 -2.523 1.00 71.14 C ATOM 47 CE2 PHE A 3 -12.294 2.522 -1.090 1.00 62.01 C ATOM 48 CZ PHE A 3 -12.034 1.984 -2.335 1.00 23.42 C ATOM 0 H PHE A 3 -10.622 -1.590 0.436 1.00 32.24 H new ATOM 0 HA PHE A 3 -8.572 -0.719 0.425 1.00 31.03 H new ATOM 0 HB2 PHE A 3 -9.772 1.689 1.832 1.00 62.54 H new ATOM 0 HB3 PHE A 3 -8.413 1.663 0.725 1.00 62.54 H new ATOM 0 HD1 PHE A 3 -9.189 0.327 -1.619 1.00 14.20 H new ATOM 0 HD2 PHE A 3 -11.645 2.692 0.934 1.00 4.03 H new ATOM 0 HE1 PHE A 3 -10.708 0.774 -3.496 1.00 71.14 H new ATOM 0 HE2 PHE A 3 -13.167 3.140 -0.940 1.00 62.01 H new ATOM 0 HZ PHE A 3 -12.703 2.179 -3.160 1.00 23.42 H new ATOM 58 N ARG A 4 -7.451 0.376 2.784 1.00 5.35 N ATOM 59 CA ARG A 4 -6.670 0.307 4.014 1.00 72.43 C ATOM 60 C ARG A 4 -5.913 -1.015 4.103 1.00 1.00 C ATOM 61 O ARG A 4 -5.443 -1.401 5.174 1.00 72.53 O ATOM 62 CB ARG A 4 -7.582 0.468 5.231 1.00 22.45 C ATOM 63 CG ARG A 4 -8.595 1.592 5.089 1.00 5.43 C ATOM 64 CD ARG A 4 -7.918 2.913 4.759 1.00 1.14 C ATOM 65 NE ARG A 4 -8.702 4.058 5.214 1.00 4.44 N ATOM 66 CZ ARG A 4 -9.864 4.415 4.676 1.00 24.20 C ATOM 67 NH1 ARG A 4 -10.373 3.718 3.669 1.00 4.15 N ATOM 68 NH2 ARG A 4 -10.517 5.470 5.145 1.00 32.32 N ATOM 0 H ARG A 4 -7.163 1.115 2.143 1.00 5.35 H new ATOM 0 HA ARG A 4 -5.945 1.121 4.002 1.00 72.43 H new ATOM 0 HB2 ARG A 4 -8.113 -0.468 5.403 1.00 22.45 H new ATOM 0 HB3 ARG A 4 -6.968 0.653 6.112 1.00 22.45 H new ATOM 0 HG2 ARG A 4 -9.310 1.342 4.305 1.00 5.43 H new ATOM 0 HG3 ARG A 4 -9.160 1.693 6.015 1.00 5.43 H new ATOM 0 HD2 ARG A 4 -6.932 2.941 5.223 1.00 1.14 H new ATOM 0 HD3 ARG A 4 -7.765 2.983 3.682 1.00 1.14 H new ATOM 0 HE ARG A 4 -8.338 4.615 5.987 1.00 4.44 H new ATOM 0 HH11 ARG A 4 -9.873 2.907 3.306 1.00 4.15 H new ATOM 0 HH12 ARG A 4 -11.265 3.993 3.257 1.00 4.15 H new ATOM 0 HH21 ARG A 4 -10.128 6.008 5.919 1.00 32.32 H new ATOM 0 HH22 ARG A 4 -11.409 5.743 4.732 1.00 32.32 H new ATOM 82 N ARG A 5 -5.800 -1.704 2.972 1.00 75.40 N ATOM 83 CA ARG A 5 -5.102 -2.983 2.923 1.00 24.53 C ATOM 84 C ARG A 5 -4.198 -3.063 1.696 1.00 1.32 C ATOM 85 O ARG A 5 -3.071 -3.550 1.774 1.00 43.15 O ATOM 86 CB ARG A 5 -6.107 -4.136 2.905 1.00 30.55 C ATOM 87 CG ARG A 5 -7.318 -3.875 2.026 1.00 32.12 C ATOM 88 CD ARG A 5 -7.609 -5.055 1.111 1.00 2.35 C ATOM 89 NE ARG A 5 -8.998 -5.072 0.664 1.00 53.42 N ATOM 90 CZ ARG A 5 -10.002 -5.541 1.398 1.00 61.11 C ATOM 91 NH1 ARG A 5 -9.770 -6.028 2.610 1.00 64.53 N ATOM 92 NH2 ARG A 5 -11.240 -5.522 0.922 1.00 71.32 N ATOM 0 H ARG A 5 -6.183 -1.398 2.078 1.00 75.40 H new ATOM 0 HA ARG A 5 -4.482 -3.064 3.816 1.00 24.53 H new ATOM 0 HB2 ARG A 5 -5.605 -5.039 2.558 1.00 30.55 H new ATOM 0 HB3 ARG A 5 -6.443 -4.330 3.924 1.00 30.55 H new ATOM 0 HG2 ARG A 5 -8.187 -3.676 2.653 1.00 32.12 H new ATOM 0 HG3 ARG A 5 -7.147 -2.981 1.426 1.00 32.12 H new ATOM 0 HD2 ARG A 5 -6.950 -5.012 0.244 1.00 2.35 H new ATOM 0 HD3 ARG A 5 -7.386 -5.984 1.636 1.00 2.35 H new ATOM 0 HE ARG A 5 -9.210 -4.704 -0.263 1.00 53.42 H new ATOM 0 HH11 ARG A 5 -8.820 -6.043 2.980 1.00 64.53 H new ATOM 0 HH12 ARG A 5 -10.542 -6.387 3.172 1.00 64.53 H new ATOM 0 HH21 ARG A 5 -11.423 -5.147 -0.009 1.00 71.32 H new ATOM 0 HH22 ARG A 5 -12.009 -5.882 1.487 1.00 71.32 H new ATOM 106 N TYR A 6 -4.702 -2.581 0.565 1.00 63.41 N ATOM 107 CA TYR A 6 -3.941 -2.600 -0.679 1.00 14.13 C ATOM 108 C TYR A 6 -3.022 -1.386 -0.775 1.00 12.14 C ATOM 109 O TYR A 6 -2.045 -1.389 -1.524 1.00 22.50 O ATOM 110 CB TYR A 6 -4.889 -2.632 -1.879 1.00 64.31 C ATOM 111 CG TYR A 6 -5.225 -1.261 -2.422 1.00 71.43 C ATOM 112 CD1 TYR A 6 -6.315 -0.548 -1.938 1.00 23.53 C ATOM 113 CD2 TYR A 6 -4.452 -0.679 -3.419 1.00 20.21 C ATOM 114 CE1 TYR A 6 -6.626 0.704 -2.432 1.00 22.44 C ATOM 115 CE2 TYR A 6 -4.755 0.573 -3.918 1.00 5.03 C ATOM 116 CZ TYR A 6 -5.842 1.260 -3.422 1.00 31.21 C ATOM 117 OH TYR A 6 -6.148 2.508 -3.915 1.00 22.41 O ATOM 0 H TYR A 6 -5.633 -2.173 0.484 1.00 63.41 H new ATOM 0 HA TYR A 6 -3.325 -3.499 -0.685 1.00 14.13 H new ATOM 0 HB2 TYR A 6 -4.437 -3.227 -2.673 1.00 64.31 H new ATOM 0 HB3 TYR A 6 -5.812 -3.135 -1.589 1.00 64.31 H new ATOM 0 HD1 TYR A 6 -6.930 -0.980 -1.162 1.00 23.53 H new ATOM 0 HD2 TYR A 6 -3.600 -1.214 -3.811 1.00 20.21 H new ATOM 0 HE1 TYR A 6 -7.478 1.244 -2.046 1.00 22.44 H new ATOM 0 HE2 TYR A 6 -4.143 1.011 -4.693 1.00 5.03 H new ATOM 0 HH TYR A 6 -5.498 2.755 -4.606 1.00 22.41 H new ATOM 127 N LEU A 7 -3.342 -0.349 -0.009 1.00 62.20 N ATOM 128 CA LEU A 7 -2.546 0.874 -0.004 1.00 71.33 C ATOM 129 C LEU A 7 -1.256 0.680 0.787 1.00 61.05 C ATOM 130 O LEU A 7 -0.290 1.422 0.608 1.00 61.32 O ATOM 131 CB LEU A 7 -3.353 2.029 0.587 1.00 1.24 C ATOM 132 CG LEU A 7 -4.524 2.533 -0.257 1.00 44.11 C ATOM 133 CD1 LEU A 7 -5.430 3.433 0.569 1.00 70.44 C ATOM 134 CD2 LEU A 7 -4.015 3.271 -1.487 1.00 61.51 C ATOM 0 H LEU A 7 -4.147 -0.330 0.617 1.00 62.20 H new ATOM 0 HA LEU A 7 -2.285 1.113 -1.035 1.00 71.33 H new ATOM 0 HB2 LEU A 7 -3.739 1.717 1.557 1.00 1.24 H new ATOM 0 HB3 LEU A 7 -2.676 2.864 0.767 1.00 1.24 H new ATOM 0 HG LEU A 7 -5.105 1.672 -0.588 1.00 44.11 H new ATOM 0 HD11 LEU A 7 -6.258 3.782 -0.049 1.00 70.44 H new ATOM 0 HD12 LEU A 7 -5.822 2.874 1.418 1.00 70.44 H new ATOM 0 HD13 LEU A 7 -4.861 4.289 0.930 1.00 70.44 H new ATOM 0 HD21 LEU A 7 -4.862 3.623 -2.076 1.00 61.51 H new ATOM 0 HD22 LEU A 7 -3.410 4.123 -1.176 1.00 61.51 H new ATOM 0 HD23 LEU A 7 -3.408 2.596 -2.091 1.00 61.51 H new ATOM 146 N SER A 8 -1.248 -0.321 1.660 1.00 24.33 N ATOM 147 CA SER A 8 -0.077 -0.611 2.481 1.00 75.11 C ATOM 148 C SER A 8 1.122 -0.968 1.608 1.00 44.32 C ATOM 149 O SER A 8 2.272 -0.804 2.017 1.00 11.50 O ATOM 150 CB SER A 8 -0.378 -1.757 3.448 1.00 30.05 C ATOM 151 OG SER A 8 -1.518 -1.471 4.240 1.00 11.15 O ATOM 0 H SER A 8 -2.039 -0.946 1.818 1.00 24.33 H new ATOM 0 HA SER A 8 0.166 0.284 3.054 1.00 75.11 H new ATOM 0 HB2 SER A 8 -0.543 -2.677 2.887 1.00 30.05 H new ATOM 0 HB3 SER A 8 0.483 -1.928 4.094 1.00 30.05 H new ATOM 0 HG SER A 8 -1.690 -2.220 4.848 1.00 11.15 H new ATOM 157 N VAL A 9 0.845 -1.457 0.404 1.00 44.12 N ATOM 158 CA VAL A 9 1.901 -1.837 -0.528 1.00 73.23 C ATOM 159 C VAL A 9 2.080 -0.783 -1.615 1.00 15.52 C ATOM 160 O VAL A 9 3.098 -0.755 -2.306 1.00 23.22 O ATOM 161 CB VAL A 9 1.603 -3.195 -1.191 1.00 13.54 C ATOM 162 CG1 VAL A 9 1.262 -4.239 -0.138 1.00 53.03 C ATOM 163 CG2 VAL A 9 0.474 -3.058 -2.202 1.00 4.32 C ATOM 0 H VAL A 9 -0.101 -1.600 0.051 1.00 44.12 H new ATOM 0 HA VAL A 9 2.820 -1.918 0.052 1.00 73.23 H new ATOM 0 HB VAL A 9 2.497 -3.525 -1.721 1.00 13.54 H new ATOM 0 HG11 VAL A 9 1.054 -5.192 -0.624 1.00 53.03 H new ATOM 0 HG12 VAL A 9 2.104 -4.356 0.545 1.00 53.03 H new ATOM 0 HG13 VAL A 9 0.383 -3.918 0.421 1.00 53.03 H new ATOM 0 HG21 VAL A 9 0.277 -4.027 -2.661 1.00 4.32 H new ATOM 0 HG22 VAL A 9 -0.426 -2.706 -1.697 1.00 4.32 H new ATOM 0 HG23 VAL A 9 0.761 -2.343 -2.973 1.00 4.32 H new ATOM 173 N PHE A 10 1.084 0.086 -1.759 1.00 51.11 N ATOM 174 CA PHE A 10 1.131 1.143 -2.761 1.00 50.23 C ATOM 175 C PHE A 10 1.964 2.324 -2.269 1.00 34.44 C ATOM 176 O PHE A 10 2.585 3.034 -3.061 1.00 35.13 O ATOM 177 CB PHE A 10 -0.284 1.612 -3.107 1.00 33.21 C ATOM 178 CG PHE A 10 -0.623 1.472 -4.563 1.00 74.40 C ATOM 179 CD1 PHE A 10 -0.094 2.347 -5.498 1.00 43.04 C ATOM 180 CD2 PHE A 10 -1.471 0.466 -4.998 1.00 30.33 C ATOM 181 CE1 PHE A 10 -0.405 2.221 -6.839 1.00 61.25 C ATOM 182 CE2 PHE A 10 -1.785 0.334 -6.337 1.00 12.30 C ATOM 183 CZ PHE A 10 -1.251 1.213 -7.259 1.00 43.03 C ATOM 0 H PHE A 10 0.235 0.078 -1.194 1.00 51.11 H new ATOM 0 HA PHE A 10 1.601 0.738 -3.657 1.00 50.23 H new ATOM 0 HB2 PHE A 10 -1.002 1.040 -2.519 1.00 33.21 H new ATOM 0 HB3 PHE A 10 -0.393 2.657 -2.816 1.00 33.21 H new ATOM 0 HD1 PHE A 10 0.569 3.136 -5.175 1.00 43.04 H new ATOM 0 HD2 PHE A 10 -1.892 -0.224 -4.281 1.00 30.33 H new ATOM 0 HE1 PHE A 10 0.013 2.910 -7.558 1.00 61.25 H new ATOM 0 HE2 PHE A 10 -2.447 -0.455 -6.662 1.00 12.30 H new ATOM 0 HZ PHE A 10 -1.494 1.112 -8.306 1.00 43.03 H new ATOM 193 N PHE A 11 1.971 2.527 -0.955 1.00 54.33 N ATOM 194 CA PHE A 11 2.725 3.623 -0.356 1.00 21.53 C ATOM 195 C PHE A 11 4.222 3.324 -0.370 1.00 33.43 C ATOM 196 O PHE A 11 5.039 4.180 -0.034 1.00 43.10 O ATOM 197 CB PHE A 11 2.255 3.867 1.080 1.00 52.34 C ATOM 198 CG PHE A 11 0.966 4.633 1.166 1.00 62.11 C ATOM 199 CD1 PHE A 11 0.869 5.913 0.643 1.00 2.23 C ATOM 200 CD2 PHE A 11 -0.149 4.074 1.769 1.00 22.02 C ATOM 201 CE1 PHE A 11 -0.316 6.620 0.721 1.00 45.44 C ATOM 202 CE2 PHE A 11 -1.336 4.776 1.850 1.00 44.23 C ATOM 203 CZ PHE A 11 -1.419 6.051 1.326 1.00 53.52 C ATOM 0 H PHE A 11 1.464 1.948 -0.286 1.00 54.33 H new ATOM 0 HA PHE A 11 2.546 4.521 -0.947 1.00 21.53 H new ATOM 0 HB2 PHE A 11 2.132 2.907 1.582 1.00 52.34 H new ATOM 0 HB3 PHE A 11 3.029 4.412 1.620 1.00 52.34 H new ATOM 0 HD1 PHE A 11 1.729 6.363 0.169 1.00 2.23 H new ATOM 0 HD2 PHE A 11 -0.089 3.077 2.181 1.00 22.02 H new ATOM 0 HE1 PHE A 11 -0.379 7.616 0.309 1.00 45.44 H new ATOM 0 HE2 PHE A 11 -2.198 4.328 2.322 1.00 44.23 H new ATOM 0 HZ PHE A 11 -2.345 6.602 1.389 1.00 53.52 H new ATOM 213 N ARG A 12 4.571 2.102 -0.758 1.00 70.02 N ATOM 214 CA ARG A 12 5.968 1.688 -0.814 1.00 62.13 C ATOM 215 C ARG A 12 6.752 2.552 -1.798 1.00 74.43 C ATOM 216 O ARG A 12 7.982 2.586 -1.768 1.00 60.15 O ATOM 217 CB ARG A 12 6.071 0.216 -1.216 1.00 40.33 C ATOM 218 CG ARG A 12 5.871 -0.024 -2.704 1.00 32.22 C ATOM 219 CD ARG A 12 5.802 -1.509 -3.024 1.00 71.13 C ATOM 220 NE ARG A 12 7.105 -2.156 -2.905 1.00 41.20 N ATOM 221 CZ ARG A 12 7.307 -3.450 -3.129 1.00 2.30 C ATOM 222 NH1 ARG A 12 6.295 -4.230 -3.483 1.00 13.14 N ATOM 223 NH2 ARG A 12 8.522 -3.965 -2.999 1.00 4.40 N ATOM 0 H ARG A 12 3.906 1.381 -1.038 1.00 70.02 H new ATOM 0 HA ARG A 12 6.399 1.816 0.179 1.00 62.13 H new ATOM 0 HB2 ARG A 12 7.050 -0.164 -0.923 1.00 40.33 H new ATOM 0 HB3 ARG A 12 5.328 -0.356 -0.661 1.00 40.33 H new ATOM 0 HG2 ARG A 12 4.953 0.463 -3.032 1.00 32.22 H new ATOM 0 HG3 ARG A 12 6.690 0.432 -3.261 1.00 32.22 H new ATOM 0 HD2 ARG A 12 5.095 -1.992 -2.350 1.00 71.13 H new ATOM 0 HD3 ARG A 12 5.421 -1.644 -4.036 1.00 71.13 H new ATOM 0 HE ARG A 12 7.905 -1.583 -2.635 1.00 41.20 H new ATOM 0 HH11 ARG A 12 5.359 -3.837 -3.584 1.00 13.14 H new ATOM 0 HH12 ARG A 12 6.452 -5.223 -3.655 1.00 13.14 H new ATOM 0 HH21 ARG A 12 9.303 -3.368 -2.727 1.00 4.40 H new ATOM 0 HH22 ARG A 12 8.676 -4.959 -3.171 1.00 4.40 H new ATOM 237 N LYS A 13 6.031 3.249 -2.670 1.00 75.53 N ATOM 238 CA LYS A 13 6.657 4.113 -3.664 1.00 25.21 C ATOM 239 C LYS A 13 7.650 5.066 -3.007 1.00 22.21 C ATOM 240 O LYS A 13 8.644 5.460 -3.618 1.00 23.34 O ATOM 241 CB LYS A 13 5.592 4.910 -4.420 1.00 11.02 C ATOM 242 CG LYS A 13 5.904 5.095 -5.894 1.00 73.13 C ATOM 243 CD LYS A 13 4.695 5.609 -6.660 1.00 5.45 C ATOM 244 CE LYS A 13 5.111 6.419 -7.878 1.00 32.52 C ATOM 245 NZ LYS A 13 4.261 7.629 -8.056 1.00 52.53 N ATOM 0 H LYS A 13 5.012 3.232 -2.708 1.00 75.53 H new ATOM 0 HA LYS A 13 7.198 3.482 -4.369 1.00 25.21 H new ATOM 0 HB2 LYS A 13 4.632 4.403 -4.321 1.00 11.02 H new ATOM 0 HB3 LYS A 13 5.484 5.890 -3.954 1.00 11.02 H new ATOM 0 HG2 LYS A 13 6.732 5.795 -6.007 1.00 73.13 H new ATOM 0 HG3 LYS A 13 6.229 4.146 -6.320 1.00 73.13 H new ATOM 0 HD2 LYS A 13 4.078 4.768 -6.975 1.00 5.45 H new ATOM 0 HD3 LYS A 13 4.082 6.226 -6.003 1.00 5.45 H new ATOM 0 HE2 LYS A 13 6.154 6.720 -7.775 1.00 32.52 H new ATOM 0 HE3 LYS A 13 5.045 5.795 -8.769 1.00 32.52 H new ATOM 0 HZ1 LYS A 13 4.576 8.154 -8.896 1.00 52.53 H new ATOM 0 HZ2 LYS A 13 3.269 7.341 -8.179 1.00 52.53 H new ATOM 0 HZ3 LYS A 13 4.343 8.238 -7.217 1.00 52.53 H new ATOM 259 N HIS A 14 7.376 5.431 -1.759 1.00 4.32 N ATOM 260 CA HIS A 14 8.247 6.336 -1.018 1.00 42.50 C ATOM 261 C HIS A 14 9.596 5.682 -0.735 1.00 23.30 C ATOM 262 O HIS A 14 10.638 6.336 -0.791 1.00 3.41 O ATOM 263 CB HIS A 14 7.585 6.755 0.295 1.00 3.42 C ATOM 264 CG HIS A 14 7.414 8.238 0.433 1.00 33.52 C ATOM 265 ND1 HIS A 14 6.310 8.815 1.026 1.00 45.23 N ATOM 266 CD2 HIS A 14 8.213 9.260 0.051 1.00 51.32 C ATOM 267 CE1 HIS A 14 6.439 10.129 1.002 1.00 15.15 C ATOM 268 NE2 HIS A 14 7.585 10.425 0.417 1.00 54.45 N ATOM 0 H HIS A 14 6.558 5.114 -1.239 1.00 4.32 H new ATOM 0 HA HIS A 14 8.414 7.222 -1.631 1.00 42.50 H new ATOM 0 HB2 HIS A 14 6.608 6.276 0.369 1.00 3.42 H new ATOM 0 HB3 HIS A 14 8.184 6.387 1.128 1.00 3.42 H new ATOM 0 HD2 HIS A 14 9.167 9.176 -0.449 1.00 51.32 H new ATOM 0 HE1 HIS A 14 5.728 10.841 1.394 1.00 15.15 H new ATOM 0 HE2 HIS A 14 7.945 11.367 0.262 1.00 54.45 H new ATOM 276 N ILE A 15 9.569 4.389 -0.430 1.00 71.43 N ATOM 277 CA ILE A 15 10.790 3.647 -0.139 1.00 32.10 C ATOM 278 C ILE A 15 11.472 3.186 -1.422 1.00 60.34 C ATOM 279 O ILE A 15 12.699 3.192 -1.524 1.00 34.22 O ATOM 280 CB ILE A 15 10.504 2.420 0.747 1.00 1.54 C ATOM 281 CG1 ILE A 15 9.386 2.732 1.743 1.00 12.43 C ATOM 282 CG2 ILE A 15 11.767 1.990 1.479 1.00 45.04 C ATOM 283 CD1 ILE A 15 9.649 3.965 2.581 1.00 33.31 C ATOM 0 H ILE A 15 8.715 3.833 -0.378 1.00 71.43 H new ATOM 0 HA ILE A 15 11.453 4.326 0.397 1.00 32.10 H new ATOM 0 HB ILE A 15 10.178 1.598 0.109 1.00 1.54 H new ATOM 0 HG12 ILE A 15 8.452 2.866 1.198 1.00 12.43 H new ATOM 0 HG13 ILE A 15 9.250 1.876 2.404 1.00 12.43 H new ATOM 0 HG21 ILE A 15 11.549 1.122 2.101 1.00 45.04 H new ATOM 0 HG22 ILE A 15 12.538 1.732 0.753 1.00 45.04 H new ATOM 0 HG23 ILE A 15 12.119 2.808 2.108 1.00 45.04 H new ATOM 0 HD11 ILE A 15 8.815 4.125 3.264 1.00 33.31 H new ATOM 0 HD12 ILE A 15 10.566 3.827 3.154 1.00 33.31 H new ATOM 0 HD13 ILE A 15 9.756 4.832 1.929 1.00 33.31 H new ATOM 295 N THR A 16 10.668 2.786 -2.404 1.00 22.23 N ATOM 296 CA THR A 16 11.193 2.322 -3.681 1.00 52.40 C ATOM 297 C THR A 16 10.979 3.363 -4.774 1.00 11.11 C ATOM 298 O THR A 16 11.444 3.197 -5.903 1.00 31.12 O ATOM 299 CB THR A 16 10.533 0.999 -4.112 1.00 20.43 C ATOM 300 OG1 THR A 16 9.113 1.161 -4.189 1.00 14.54 O ATOM 301 CG2 THR A 16 10.870 -0.117 -3.135 1.00 31.44 C ATOM 0 H THR A 16 9.650 2.775 -2.338 1.00 22.23 H new ATOM 0 HA THR A 16 12.262 2.158 -3.543 1.00 52.40 H new ATOM 0 HB THR A 16 10.920 0.729 -5.095 1.00 20.43 H new ATOM 0 HG1 THR A 16 8.774 1.491 -3.331 1.00 14.54 H new ATOM 0 HG21 THR A 16 10.393 -1.042 -3.460 1.00 31.44 H new ATOM 0 HG22 THR A 16 11.950 -0.258 -3.102 1.00 31.44 H new ATOM 0 HG23 THR A 16 10.509 0.148 -2.141 1.00 31.44 H new TER 309 THR A 16