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+ 145:sc= 0.954 (180deg=0.265) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 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= -0.0475 X(o=-0.048,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.222 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.275 1.546 9.556 1.00 72.10 N ATOM 2 CA GLU A 1 -13.746 1.759 8.215 1.00 3.53 C ATOM 3 C GLU A 1 -12.229 1.592 8.195 1.00 22.21 C ATOM 4 O GLU A 1 -11.537 1.986 9.134 1.00 31.43 O ATOM 5 CB GLU A 1 -14.122 3.154 7.711 1.00 54.23 C ATOM 6 CG GLU A 1 -15.596 3.301 7.370 1.00 43.20 C ATOM 7 CD GLU A 1 -16.380 3.997 8.466 1.00 74.34 C ATOM 8 OE1 GLU A 1 -16.423 3.463 9.594 1.00 71.50 O ATOM 9 OE2 GLU A 1 -16.952 5.073 8.195 1.00 1.51 O ATOM 0 H1 GLU A 1 -15.082 2.182 9.716 1.00 72.10 H new ATOM 0 H2 GLU A 1 -14.587 0.559 9.653 1.00 72.10 H new ATOM 0 H3 GLU A 1 -13.533 1.745 10.257 1.00 72.10 H new ATOM 0 HA GLU A 1 -14.185 1.010 7.556 1.00 3.53 H new ATOM 0 HB2 GLU A 1 -13.859 3.889 8.471 1.00 54.23 H new ATOM 0 HB3 GLU A 1 -13.528 3.384 6.826 1.00 54.23 H new ATOM 0 HG2 GLU A 1 -15.696 3.864 6.442 1.00 43.20 H new ATOM 0 HG3 GLU A 1 -16.024 2.315 7.192 1.00 43.20 H new ATOM 16 N LYS A 2 -11.719 1.004 7.119 1.00 63.35 N ATOM 17 CA LYS A 2 -10.285 0.784 6.973 1.00 1.15 C ATOM 18 C LYS A 2 -9.901 0.648 5.504 1.00 45.25 C ATOM 19 O LYS A 2 -10.476 -0.160 4.773 1.00 13.52 O ATOM 20 CB LYS A 2 -9.861 -0.471 7.741 1.00 41.13 C ATOM 21 CG LYS A 2 -8.415 -0.442 8.203 1.00 4.45 C ATOM 22 CD LYS A 2 -7.559 -1.426 7.424 1.00 50.34 C ATOM 23 CE LYS A 2 -7.396 -2.738 8.175 1.00 74.53 C ATOM 24 NZ LYS A 2 -6.414 -3.640 7.510 1.00 75.12 N ATOM 0 H LYS A 2 -12.278 0.671 6.334 1.00 63.35 H new ATOM 0 HA LYS A 2 -9.766 1.649 7.386 1.00 1.15 H new ATOM 0 HB2 LYS A 2 -10.509 -0.591 8.609 1.00 41.13 H new ATOM 0 HB3 LYS A 2 -10.013 -1.344 7.106 1.00 41.13 H new ATOM 0 HG2 LYS A 2 -8.014 0.564 8.083 1.00 4.45 H new ATOM 0 HG3 LYS A 2 -8.367 -0.679 9.266 1.00 4.45 H new ATOM 0 HD2 LYS A 2 -8.014 -1.616 6.452 1.00 50.34 H new ATOM 0 HD3 LYS A 2 -6.578 -0.988 7.237 1.00 50.34 H new ATOM 0 HE2 LYS A 2 -7.069 -2.534 9.195 1.00 74.53 H new ATOM 0 HE3 LYS A 2 -8.361 -3.240 8.244 1.00 74.53 H new ATOM 0 HZ1 LYS A 2 -6.331 -4.523 8.052 1.00 75.12 H new ATOM 0 HZ2 LYS A 2 -6.738 -3.855 6.545 1.00 75.12 H new ATOM 0 HZ3 LYS A 2 -5.486 -3.172 7.467 1.00 75.12 H new ATOM 38 N PHE A 3 -8.924 1.441 5.076 1.00 51.41 N ATOM 39 CA PHE A 3 -8.463 1.409 3.693 1.00 41.22 C ATOM 40 C PHE A 3 -6.948 1.237 3.629 1.00 63.23 C ATOM 41 O PHE A 3 -6.321 1.541 2.614 1.00 1.41 O ATOM 42 CB PHE A 3 -8.872 2.691 2.967 1.00 54.04 C ATOM 43 CG PHE A 3 -8.064 3.892 3.367 1.00 60.10 C ATOM 44 CD1 PHE A 3 -8.333 4.562 4.549 1.00 44.34 C ATOM 45 CD2 PHE A 3 -7.034 4.350 2.560 1.00 52.31 C ATOM 46 CE1 PHE A 3 -7.590 5.667 4.920 1.00 12.51 C ATOM 47 CE2 PHE A 3 -6.288 5.454 2.927 1.00 40.45 C ATOM 48 CZ PHE A 3 -6.567 6.114 4.107 1.00 2.34 C ATOM 0 H PHE A 3 -8.436 2.114 5.667 1.00 51.41 H new ATOM 0 HA PHE A 3 -8.930 0.556 3.200 1.00 41.22 H new ATOM 0 HB2 PHE A 3 -8.772 2.538 1.892 1.00 54.04 H new ATOM 0 HB3 PHE A 3 -9.925 2.890 3.164 1.00 54.04 H new ATOM 0 HD1 PHE A 3 -9.132 4.217 5.188 1.00 44.34 H new ATOM 0 HD2 PHE A 3 -6.812 3.839 1.635 1.00 52.31 H new ATOM 0 HE1 PHE A 3 -7.809 6.180 5.845 1.00 12.51 H new ATOM 0 HE2 PHE A 3 -5.487 5.800 2.291 1.00 40.45 H new ATOM 0 HZ PHE A 3 -5.986 6.978 4.394 1.00 2.34 H new ATOM 58 N ARG A 4 -6.368 0.747 4.720 1.00 64.14 N ATOM 59 CA ARG A 4 -4.926 0.535 4.788 1.00 35.54 C ATOM 60 C ARG A 4 -4.577 -0.923 4.502 1.00 2.41 C ATOM 61 O ARG A 4 -3.954 -1.594 5.324 1.00 22.45 O ATOM 62 CB ARG A 4 -4.397 0.938 6.166 1.00 65.20 C ATOM 63 CG ARG A 4 -2.959 1.431 6.144 1.00 43.21 C ATOM 64 CD ARG A 4 -2.820 2.705 5.325 1.00 1.33 C ATOM 65 NE ARG A 4 -1.757 3.569 5.832 1.00 52.22 N ATOM 66 CZ ARG A 4 -0.467 3.263 5.765 1.00 24.43 C ATOM 67 NH1 ARG A 4 -0.081 2.118 5.216 1.00 52.53 N ATOM 68 NH2 ARG A 4 0.442 4.100 6.249 1.00 24.11 N ATOM 0 H ARG A 4 -6.873 0.490 5.568 1.00 64.14 H new ATOM 0 HA ARG A 4 -4.454 1.158 4.028 1.00 35.54 H new ATOM 0 HB2 ARG A 4 -5.035 1.721 6.576 1.00 65.20 H new ATOM 0 HB3 ARG A 4 -4.469 0.083 6.838 1.00 65.20 H new ATOM 0 HG2 ARG A 4 -2.620 1.614 7.164 1.00 43.21 H new ATOM 0 HG3 ARG A 4 -2.314 0.657 5.728 1.00 43.21 H new ATOM 0 HD2 ARG A 4 -2.613 2.447 4.286 1.00 1.33 H new ATOM 0 HD3 ARG A 4 -3.765 3.248 5.337 1.00 1.33 H new ATOM 0 HE ARG A 4 -2.020 4.456 6.261 1.00 52.22 H new ATOM 0 HH11 ARG A 4 -0.776 1.471 4.844 1.00 52.53 H new ATOM 0 HH12 ARG A 4 0.911 1.885 5.166 1.00 52.53 H new ATOM 0 HH21 ARG A 4 0.150 4.980 6.673 1.00 24.11 H new ATOM 0 HH22 ARG A 4 1.433 3.863 6.197 1.00 24.11 H new ATOM 82 N ARG A 5 -4.983 -1.404 3.333 1.00 62.15 N ATOM 83 CA ARG A 5 -4.714 -2.782 2.939 1.00 22.13 C ATOM 84 C ARG A 5 -4.059 -2.837 1.562 1.00 13.31 C ATOM 85 O ARG A 5 -3.138 -3.621 1.331 1.00 62.52 O ATOM 86 CB ARG A 5 -6.010 -3.596 2.932 1.00 2.20 C ATOM 87 CG ARG A 5 -7.183 -2.866 2.300 1.00 51.52 C ATOM 88 CD ARG A 5 -7.828 -3.694 1.200 1.00 33.35 C ATOM 89 NE ARG A 5 -9.091 -3.116 0.749 1.00 74.14 N ATOM 90 CZ ARG A 5 -9.913 -3.720 -0.101 1.00 34.21 C ATOM 91 NH1 ARG A 5 -9.608 -4.915 -0.588 1.00 43.44 N ATOM 92 NH2 ARG A 5 -11.045 -3.130 -0.465 1.00 11.00 N ATOM 0 H ARG A 5 -5.500 -0.861 2.641 1.00 62.15 H new ATOM 0 HA ARG A 5 -4.026 -3.213 3.667 1.00 22.13 H new ATOM 0 HB2 ARG A 5 -5.841 -4.529 2.394 1.00 2.20 H new ATOM 0 HB3 ARG A 5 -6.268 -3.862 3.957 1.00 2.20 H new ATOM 0 HG2 ARG A 5 -7.924 -2.635 3.065 1.00 51.52 H new ATOM 0 HG3 ARG A 5 -6.843 -1.916 1.889 1.00 51.52 H new ATOM 0 HD2 ARG A 5 -7.143 -3.772 0.356 1.00 33.35 H new ATOM 0 HD3 ARG A 5 -8.002 -4.707 1.563 1.00 33.35 H new ATOM 0 HE ARG A 5 -9.356 -2.198 1.106 1.00 74.14 H new ATOM 0 HH11 ARG A 5 -8.740 -5.373 -0.310 1.00 43.44 H new ATOM 0 HH12 ARG A 5 -10.241 -5.377 -1.241 1.00 43.44 H new ATOM 0 HH21 ARG A 5 -11.284 -2.211 -0.092 1.00 11.00 H new ATOM 0 HH22 ARG A 5 -11.675 -3.595 -1.118 1.00 11.00 H new ATOM 106 N TYR A 6 -4.540 -1.999 0.651 1.00 55.44 N ATOM 107 CA TYR A 6 -4.004 -1.953 -0.705 1.00 31.14 C ATOM 108 C TYR A 6 -2.891 -0.916 -0.816 1.00 53.03 C ATOM 109 O TYR A 6 -2.051 -0.982 -1.714 1.00 72.21 O ATOM 110 CB TYR A 6 -5.116 -1.634 -1.705 1.00 71.41 C ATOM 111 CG TYR A 6 -5.516 -0.176 -1.722 1.00 43.33 C ATOM 112 CD1 TYR A 6 -6.358 0.346 -0.748 1.00 32.23 C ATOM 113 CD2 TYR A 6 -5.050 0.681 -2.712 1.00 25.42 C ATOM 114 CE1 TYR A 6 -6.726 1.677 -0.761 1.00 1.34 C ATOM 115 CE2 TYR A 6 -5.411 2.014 -2.731 1.00 61.52 C ATOM 116 CZ TYR A 6 -6.250 2.507 -1.753 1.00 40.33 C ATOM 117 OH TYR A 6 -6.612 3.835 -1.768 1.00 32.40 O ATOM 0 H TYR A 6 -5.300 -1.342 0.826 1.00 55.44 H new ATOM 0 HA TYR A 6 -3.587 -2.933 -0.937 1.00 31.14 H new ATOM 0 HB2 TYR A 6 -4.789 -1.924 -2.704 1.00 71.41 H new ATOM 0 HB3 TYR A 6 -5.991 -2.239 -1.468 1.00 71.41 H new ATOM 0 HD1 TYR A 6 -6.731 -0.300 0.033 1.00 32.23 H new ATOM 0 HD2 TYR A 6 -4.394 0.298 -3.480 1.00 25.42 H new ATOM 0 HE1 TYR A 6 -7.384 2.066 0.002 1.00 1.34 H new ATOM 0 HE2 TYR A 6 -5.039 2.667 -3.507 1.00 61.52 H new ATOM 0 HH TYR A 6 -6.190 4.281 -2.532 1.00 32.40 H new ATOM 127 N LEU A 7 -2.893 0.044 0.103 1.00 65.23 N ATOM 128 CA LEU A 7 -1.883 1.097 0.111 1.00 52.11 C ATOM 129 C LEU A 7 -0.614 0.630 0.816 1.00 61.01 C ATOM 130 O LEU A 7 0.454 1.216 0.645 1.00 2.43 O ATOM 131 CB LEU A 7 -2.430 2.349 0.798 1.00 54.44 C ATOM 132 CG LEU A 7 -3.257 3.290 -0.081 1.00 30.44 C ATOM 133 CD1 LEU A 7 -4.203 4.121 0.771 1.00 2.42 C ATOM 134 CD2 LEU A 7 -2.347 4.189 -0.904 1.00 42.23 C ATOM 0 H LEU A 7 -3.582 0.115 0.852 1.00 65.23 H new ATOM 0 HA LEU A 7 -1.634 1.336 -0.923 1.00 52.11 H new ATOM 0 HB2 LEU A 7 -3.046 2.037 1.641 1.00 54.44 H new ATOM 0 HB3 LEU A 7 -1.590 2.911 1.207 1.00 54.44 H new ATOM 0 HG LEU A 7 -3.853 2.687 -0.766 1.00 30.44 H new ATOM 0 HD11 LEU A 7 -4.783 4.784 0.129 1.00 2.42 H new ATOM 0 HD12 LEU A 7 -4.878 3.460 1.315 1.00 2.42 H new ATOM 0 HD13 LEU A 7 -3.627 4.715 1.481 1.00 2.42 H new ATOM 0 HD21 LEU A 7 -2.953 4.851 -1.523 1.00 42.23 H new ATOM 0 HD22 LEU A 7 -1.724 4.785 -0.237 1.00 42.23 H new ATOM 0 HD23 LEU A 7 -1.711 3.576 -1.543 1.00 42.23 H new ATOM 146 N SER A 8 -0.739 -0.431 1.607 1.00 40.43 N ATOM 147 CA SER A 8 0.398 -0.977 2.339 1.00 4.31 C ATOM 148 C SER A 8 1.452 -1.520 1.380 1.00 63.31 C ATOM 149 O SER A 8 2.592 -1.774 1.770 1.00 73.32 O ATOM 150 CB SER A 8 -0.064 -2.084 3.289 1.00 64.11 C ATOM 151 OG SER A 8 -1.272 -1.728 3.939 1.00 42.43 O ATOM 0 H SER A 8 -1.616 -0.930 1.757 1.00 40.43 H new ATOM 0 HA SER A 8 0.844 -0.171 2.922 1.00 4.31 H new ATOM 0 HB2 SER A 8 -0.207 -3.010 2.731 1.00 64.11 H new ATOM 0 HB3 SER A 8 0.710 -2.276 4.032 1.00 64.11 H new ATOM 0 HG SER A 8 -1.547 -2.453 4.539 1.00 42.43 H new ATOM 157 N VAL A 9 1.063 -1.697 0.121 1.00 30.42 N ATOM 158 CA VAL A 9 1.973 -2.210 -0.896 1.00 40.33 C ATOM 159 C VAL A 9 2.207 -1.178 -1.994 1.00 10.23 C ATOM 160 O VAL A 9 3.234 -1.200 -2.672 1.00 42.05 O ATOM 161 CB VAL A 9 1.432 -3.505 -1.531 1.00 2.32 C ATOM 162 CG1 VAL A 9 1.070 -4.516 -0.455 1.00 30.43 C ATOM 163 CG2 VAL A 9 0.234 -3.204 -2.417 1.00 71.12 C ATOM 0 H VAL A 9 0.123 -1.492 -0.219 1.00 30.42 H new ATOM 0 HA VAL A 9 2.917 -2.426 -0.397 1.00 40.33 H new ATOM 0 HB VAL A 9 2.215 -3.938 -2.154 1.00 2.32 H new ATOM 0 HG11 VAL A 9 0.690 -5.424 -0.922 1.00 30.43 H new ATOM 0 HG12 VAL A 9 1.956 -4.754 0.133 1.00 30.43 H new ATOM 0 HG13 VAL A 9 0.304 -4.095 0.197 1.00 30.43 H new ATOM 0 HG21 VAL A 9 -0.135 -4.130 -2.857 1.00 71.12 H new ATOM 0 HG22 VAL A 9 -0.555 -2.747 -1.819 1.00 71.12 H new ATOM 0 HG23 VAL A 9 0.531 -2.519 -3.211 1.00 71.12 H new ATOM 173 N PHE A 10 1.248 -0.274 -2.163 1.00 72.11 N ATOM 174 CA PHE A 10 1.349 0.767 -3.180 1.00 0.22 C ATOM 175 C PHE A 10 1.968 2.035 -2.599 1.00 53.42 C ATOM 176 O PHE A 10 2.988 2.521 -3.088 1.00 22.44 O ATOM 177 CB PHE A 10 -0.032 1.079 -3.760 1.00 30.23 C ATOM 178 CG PHE A 10 -0.119 0.874 -5.246 1.00 31.44 C ATOM 179 CD1 PHE A 10 0.653 1.633 -6.109 1.00 50.50 C ATOM 180 CD2 PHE A 10 -0.971 -0.080 -5.777 1.00 52.21 C ATOM 181 CE1 PHE A 10 0.574 1.447 -7.476 1.00 43.33 C ATOM 182 CE2 PHE A 10 -1.054 -0.271 -7.143 1.00 70.33 C ATOM 183 CZ PHE A 10 -0.279 0.493 -7.995 1.00 21.53 C ATOM 0 H PHE A 10 0.392 -0.241 -1.609 1.00 72.11 H new ATOM 0 HA PHE A 10 1.995 0.400 -3.978 1.00 0.22 H new ATOM 0 HB2 PHE A 10 -0.774 0.448 -3.270 1.00 30.23 H new ATOM 0 HB3 PHE A 10 -0.290 2.112 -3.528 1.00 30.23 H new ATOM 0 HD1 PHE A 10 1.324 2.379 -5.709 1.00 50.50 H new ATOM 0 HD2 PHE A 10 -1.577 -0.681 -5.116 1.00 52.21 H new ATOM 0 HE1 PHE A 10 1.179 2.048 -8.139 1.00 43.33 H new ATOM 0 HE2 PHE A 10 -1.724 -1.017 -7.545 1.00 70.33 H new ATOM 0 HZ PHE A 10 -0.340 0.344 -9.063 1.00 21.53 H new ATOM 193 N PHE A 11 1.343 2.567 -1.554 1.00 53.44 N ATOM 194 CA PHE A 11 1.830 3.780 -0.908 1.00 72.54 C ATOM 195 C PHE A 11 3.204 3.550 -0.287 1.00 25.44 C ATOM 196 O PHE A 11 3.930 4.499 0.011 1.00 33.32 O ATOM 197 CB PHE A 11 0.843 4.242 0.166 1.00 61.41 C ATOM 198 CG PHE A 11 1.494 4.554 1.483 1.00 14.45 C ATOM 199 CD1 PHE A 11 2.023 5.812 1.728 1.00 25.54 C ATOM 200 CD2 PHE A 11 1.575 3.592 2.476 1.00 23.32 C ATOM 201 CE1 PHE A 11 2.624 6.102 2.939 1.00 75.41 C ATOM 202 CE2 PHE A 11 2.175 3.877 3.689 1.00 34.24 C ATOM 203 CZ PHE A 11 2.697 5.133 3.921 1.00 42.31 C ATOM 0 H PHE A 11 0.498 2.177 -1.136 1.00 53.44 H new ATOM 0 HA PHE A 11 1.919 4.557 -1.668 1.00 72.54 H new ATOM 0 HB2 PHE A 11 0.319 5.129 -0.191 1.00 61.41 H new ATOM 0 HB3 PHE A 11 0.092 3.467 0.316 1.00 61.41 H new ATOM 0 HD1 PHE A 11 1.965 6.574 0.965 1.00 25.54 H new ATOM 0 HD2 PHE A 11 1.165 2.608 2.301 1.00 23.32 H new ATOM 0 HE1 PHE A 11 3.036 7.084 3.117 1.00 75.41 H new ATOM 0 HE2 PHE A 11 2.235 3.117 4.454 1.00 34.24 H new ATOM 0 HZ PHE A 11 3.162 5.358 4.869 1.00 42.31 H new ATOM 213 N ARG A 12 3.555 2.283 -0.094 1.00 23.44 N ATOM 214 CA ARG A 12 4.841 1.928 0.494 1.00 64.34 C ATOM 215 C ARG A 12 5.878 1.651 -0.592 1.00 73.12 C ATOM 216 O ARG A 12 6.879 0.975 -0.353 1.00 11.21 O ATOM 217 CB ARG A 12 4.693 0.701 1.396 1.00 3.14 C ATOM 218 CG ARG A 12 4.132 1.021 2.772 1.00 0.15 C ATOM 219 CD ARG A 12 4.423 -0.094 3.765 1.00 54.43 C ATOM 220 NE ARG A 12 5.013 0.414 5.001 1.00 74.00 N ATOM 221 CZ ARG A 12 6.286 0.774 5.113 1.00 41.43 C ATOM 222 NH1 ARG A 12 7.099 0.684 4.068 1.00 33.43 N ATOM 223 NH2 ARG A 12 6.750 1.227 6.270 1.00 13.33 N ATOM 0 H ARG A 12 2.967 1.485 -0.336 1.00 23.44 H new ATOM 0 HA ARG A 12 5.183 2.772 1.093 1.00 64.34 H new ATOM 0 HB2 ARG A 12 4.041 -0.023 0.907 1.00 3.14 H new ATOM 0 HB3 ARG A 12 5.667 0.226 1.512 1.00 3.14 H new ATOM 0 HG2 ARG A 12 4.564 1.954 3.134 1.00 0.15 H new ATOM 0 HG3 ARG A 12 3.055 1.174 2.701 1.00 0.15 H new ATOM 0 HD2 ARG A 12 3.499 -0.624 3.996 1.00 54.43 H new ATOM 0 HD3 ARG A 12 5.100 -0.817 3.310 1.00 54.43 H new ATOM 0 HE ARG A 12 4.414 0.497 5.823 1.00 74.00 H new ATOM 0 HH11 ARG A 12 6.746 0.338 3.176 1.00 33.43 H new ATOM 0 HH12 ARG A 12 8.077 0.961 4.157 1.00 33.43 H new ATOM 0 HH21 ARG A 12 6.129 1.299 7.076 1.00 13.33 H new ATOM 0 HH22 ARG A 12 7.728 1.503 6.354 1.00 13.33 H new ATOM 237 N LYS A 13 5.629 2.176 -1.787 1.00 12.35 N ATOM 238 CA LYS A 13 6.540 1.988 -2.910 1.00 55.40 C ATOM 239 C LYS A 13 7.472 3.186 -3.061 1.00 64.42 C ATOM 240 O LYS A 13 8.689 3.027 -3.168 1.00 50.34 O ATOM 241 CB LYS A 13 5.749 1.778 -4.204 1.00 33.43 C ATOM 242 CG LYS A 13 6.542 1.079 -5.294 1.00 31.44 C ATOM 243 CD LYS A 13 6.424 -0.433 -5.189 1.00 3.35 C ATOM 244 CE LYS A 13 6.105 -1.062 -6.536 1.00 44.41 C ATOM 245 NZ LYS A 13 4.671 -0.892 -6.901 1.00 43.35 N ATOM 0 H LYS A 13 4.804 2.735 -2.003 1.00 12.35 H new ATOM 0 HA LYS A 13 7.144 1.103 -2.712 1.00 55.40 H new ATOM 0 HB2 LYS A 13 4.856 1.193 -3.983 1.00 33.43 H new ATOM 0 HB3 LYS A 13 5.412 2.746 -4.575 1.00 33.43 H new ATOM 0 HG2 LYS A 13 6.185 1.406 -6.271 1.00 31.44 H new ATOM 0 HG3 LYS A 13 7.591 1.369 -5.225 1.00 31.44 H new ATOM 0 HD2 LYS A 13 7.357 -0.846 -4.805 1.00 3.35 H new ATOM 0 HD3 LYS A 13 5.643 -0.689 -4.473 1.00 3.35 H new ATOM 0 HE2 LYS A 13 6.732 -0.611 -7.305 1.00 44.41 H new ATOM 0 HE3 LYS A 13 6.349 -2.124 -6.508 1.00 44.41 H new ATOM 0 HZ1 LYS A 13 4.493 -1.334 -7.825 1.00 43.35 H new ATOM 0 HZ2 LYS A 13 4.073 -1.345 -6.180 1.00 43.35 H new ATOM 0 HZ3 LYS A 13 4.444 0.122 -6.953 1.00 43.35 H new ATOM 259 N HIS A 14 6.895 4.382 -3.068 1.00 1.54 N ATOM 260 CA HIS A 14 7.675 5.607 -3.204 1.00 40.21 C ATOM 261 C HIS A 14 8.744 5.694 -2.118 1.00 31.25 C ATOM 262 O HIS A 14 9.784 6.324 -2.306 1.00 51.25 O ATOM 263 CB HIS A 14 6.761 6.830 -3.135 1.00 11.41 C ATOM 264 CG HIS A 14 6.027 7.103 -4.412 1.00 61.43 C ATOM 265 ND1 HIS A 14 5.196 8.189 -4.587 1.00 25.14 N ATOM 266 CD2 HIS A 14 6.003 6.422 -5.582 1.00 25.11 C ATOM 267 CE1 HIS A 14 4.692 8.164 -5.807 1.00 44.31 C ATOM 268 NE2 HIS A 14 5.167 7.102 -6.432 1.00 41.04 N ATOM 0 H HIS A 14 5.890 4.530 -2.981 1.00 1.54 H new ATOM 0 HA HIS A 14 8.169 5.587 -4.175 1.00 40.21 H new ATOM 0 HB2 HIS A 14 6.037 6.687 -2.333 1.00 11.41 H new ATOM 0 HB3 HIS A 14 7.357 7.704 -2.874 1.00 11.41 H new ATOM 0 HD2 HIS A 14 6.542 5.513 -5.805 1.00 25.11 H new ATOM 0 HE1 HIS A 14 4.008 8.889 -6.223 1.00 44.31 H new ATOM 0 HE2 HIS A 14 4.948 6.831 -7.391 1.00 41.04 H new ATOM 276 N ILE A 15 8.478 5.058 -0.982 1.00 0.55 N ATOM 277 CA ILE A 15 9.416 5.065 0.134 1.00 23.41 C ATOM 278 C ILE A 15 10.681 4.283 -0.208 1.00 4.43 C ATOM 279 O ILE A 15 11.758 4.564 0.319 1.00 63.22 O ATOM 280 CB ILE A 15 8.784 4.465 1.404 1.00 23.31 C ATOM 281 CG1 ILE A 15 9.804 4.442 2.545 1.00 23.50 C ATOM 282 CG2 ILE A 15 8.261 3.064 1.125 1.00 15.43 C ATOM 283 CD1 ILE A 15 9.183 4.220 3.906 1.00 23.45 C ATOM 0 H ILE A 15 7.621 4.532 -0.810 1.00 0.55 H new ATOM 0 HA ILE A 15 9.674 6.107 0.324 1.00 23.41 H new ATOM 0 HB ILE A 15 7.944 5.091 1.705 1.00 23.31 H new ATOM 0 HG12 ILE A 15 10.533 3.654 2.354 1.00 23.50 H new ATOM 0 HG13 ILE A 15 10.349 5.386 2.553 1.00 23.50 H new ATOM 0 HG21 ILE A 15 7.817 2.654 2.032 1.00 15.43 H new ATOM 0 HG22 ILE A 15 7.506 3.107 0.340 1.00 15.43 H new ATOM 0 HG23 ILE A 15 9.084 2.426 0.803 1.00 15.43 H new ATOM 0 HD11 ILE A 15 9.964 4.215 4.666 1.00 23.45 H new ATOM 0 HD12 ILE A 15 8.475 5.021 4.118 1.00 23.45 H new ATOM 0 HD13 ILE A 15 8.661 3.263 3.916 1.00 23.45 H new ATOM 295 N THR A 16 10.544 3.304 -1.095 1.00 74.52 N ATOM 296 CA THR A 16 11.674 2.482 -1.509 1.00 44.51 C ATOM 297 C THR A 16 12.081 2.790 -2.945 1.00 23.21 C ATOM 298 O THR A 16 11.295 2.611 -3.875 1.00 54.14 O ATOM 299 CB THR A 16 11.352 0.981 -1.389 1.00 0.32 C ATOM 300 OG1 THR A 16 10.437 0.761 -0.310 1.00 71.12 O ATOM 301 CG2 THR A 16 12.620 0.172 -1.156 1.00 53.53 C ATOM 0 H THR A 16 9.660 3.060 -1.542 1.00 74.52 H new ATOM 0 HA THR A 16 12.501 2.722 -0.840 1.00 44.51 H new ATOM 0 HB THR A 16 10.897 0.654 -2.324 1.00 0.32 H new ATOM 0 HG1 THR A 16 10.236 -0.196 -0.241 1.00 71.12 H new ATOM 0 HG21 THR A 16 12.367 -0.885 -1.074 1.00 53.53 H new ATOM 0 HG22 THR A 16 13.304 0.318 -1.992 1.00 53.53 H new ATOM 0 HG23 THR A 16 13.098 0.503 -0.234 1.00 53.53 H new TER 309 THR A 16