USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=5 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+ 153:sc= -0.21 (180deg=-1.21) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0624 (180deg=-0.365) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 79:sc= 1.23 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot -130:sc= -0.832 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.112 -1.931 -4.627 1.00 72.14 N ATOM 2 CA GLU A 1 0.896 -0.945 -3.893 1.00 30.31 C ATOM 3 C GLU A 1 1.935 -1.627 -3.008 1.00 4.14 C ATOM 4 O GLU A 1 2.334 -1.092 -1.973 1.00 12.42 O ATOM 5 CB GLU A 1 -0.020 -0.066 -3.039 1.00 22.13 C ATOM 6 CG GLU A 1 -0.888 -0.852 -2.071 1.00 35.01 C ATOM 7 CD GLU A 1 -0.211 -1.081 -0.734 1.00 35.54 C ATOM 8 OE1 GLU A 1 0.213 -0.090 -0.105 1.00 44.31 O ATOM 9 OE2 GLU A 1 -0.107 -2.254 -0.316 1.00 0.23 O ATOM 0 H1 GLU A 1 -0.826 -1.538 -4.843 1.00 72.14 H new ATOM 0 H2 GLU A 1 0.599 -2.171 -5.514 1.00 72.14 H new ATOM 0 H3 GLU A 1 0.003 -2.788 -4.049 1.00 72.14 H new ATOM 0 HA GLU A 1 1.416 -0.318 -4.618 1.00 30.31 H new ATOM 0 HB2 GLU A 1 0.590 0.640 -2.476 1.00 22.13 H new ATOM 0 HB3 GLU A 1 -0.662 0.521 -3.696 1.00 22.13 H new ATOM 0 HG2 GLU A 1 -1.825 -0.318 -1.913 1.00 35.01 H new ATOM 0 HG3 GLU A 1 -1.141 -1.815 -2.515 1.00 35.01 H new ATOM 16 N LYS A 2 2.371 -2.812 -3.421 1.00 74.15 N ATOM 17 CA LYS A 2 3.364 -3.569 -2.669 1.00 11.45 C ATOM 18 C LYS A 2 4.706 -3.576 -3.393 1.00 60.43 C ATOM 19 O LYS A 2 4.770 -3.810 -4.600 1.00 74.34 O ATOM 20 CB LYS A 2 2.882 -5.005 -2.449 1.00 5.40 C ATOM 21 CG LYS A 2 1.854 -5.138 -1.339 1.00 24.41 C ATOM 22 CD LYS A 2 2.510 -5.130 0.032 1.00 13.50 C ATOM 23 CE LYS A 2 1.551 -5.608 1.111 1.00 33.13 C ATOM 24 NZ LYS A 2 1.197 -7.045 0.942 1.00 40.33 N ATOM 0 H LYS A 2 2.051 -3.270 -4.275 1.00 74.15 H new ATOM 0 HA LYS A 2 3.497 -3.085 -1.701 1.00 11.45 H new ATOM 0 HB2 LYS A 2 2.453 -5.382 -3.377 1.00 5.40 H new ATOM 0 HB3 LYS A 2 3.740 -5.636 -2.216 1.00 5.40 H new ATOM 0 HG2 LYS A 2 1.137 -4.319 -1.405 1.00 24.41 H new ATOM 0 HG3 LYS A 2 1.293 -6.064 -1.470 1.00 24.41 H new ATOM 0 HD2 LYS A 2 3.392 -5.770 0.018 1.00 13.50 H new ATOM 0 HD3 LYS A 2 2.851 -4.122 0.267 1.00 13.50 H new ATOM 0 HE2 LYS A 2 2.004 -5.458 2.091 1.00 33.13 H new ATOM 0 HE3 LYS A 2 0.644 -5.005 1.083 1.00 33.13 H new ATOM 0 HZ1 LYS A 2 0.837 -7.422 1.842 1.00 40.33 H new ATOM 0 HZ2 LYS A 2 0.465 -7.138 0.209 1.00 40.33 H new ATOM 0 HZ3 LYS A 2 2.042 -7.580 0.657 1.00 40.33 H new ATOM 38 N PHE A 3 5.777 -3.321 -2.649 1.00 12.21 N ATOM 39 CA PHE A 3 7.118 -3.299 -3.221 1.00 30.01 C ATOM 40 C PHE A 3 7.473 -4.654 -3.826 1.00 42.12 C ATOM 41 O PHE A 3 8.244 -4.736 -4.783 1.00 2.45 O ATOM 42 CB PHE A 3 8.145 -2.920 -2.152 1.00 62.20 C ATOM 43 CG PHE A 3 8.395 -4.009 -1.148 1.00 71.11 C ATOM 44 CD1 PHE A 3 7.490 -4.249 -0.127 1.00 13.33 C ATOM 45 CD2 PHE A 3 9.534 -4.793 -1.226 1.00 24.41 C ATOM 46 CE1 PHE A 3 7.718 -5.250 0.799 1.00 54.42 C ATOM 47 CE2 PHE A 3 9.767 -5.796 -0.303 1.00 65.14 C ATOM 48 CZ PHE A 3 8.857 -6.025 0.710 1.00 42.04 C ATOM 0 H PHE A 3 5.742 -3.127 -1.648 1.00 12.21 H new ATOM 0 HA PHE A 3 7.136 -2.551 -4.014 1.00 30.01 H new ATOM 0 HB2 PHE A 3 9.086 -2.662 -2.639 1.00 62.20 H new ATOM 0 HB3 PHE A 3 7.801 -2.027 -1.630 1.00 62.20 H new ATOM 0 HD1 PHE A 3 6.596 -3.647 -0.054 1.00 13.33 H new ATOM 0 HD2 PHE A 3 10.249 -4.619 -2.017 1.00 24.41 H new ATOM 0 HE1 PHE A 3 7.006 -5.426 1.591 1.00 54.42 H new ATOM 0 HE2 PHE A 3 10.660 -6.400 -0.374 1.00 65.14 H new ATOM 0 HZ PHE A 3 9.036 -6.809 1.431 1.00 42.04 H new ATOM 58 N ARG A 4 6.906 -5.715 -3.261 1.00 54.45 N ATOM 59 CA ARG A 4 7.163 -7.066 -3.743 1.00 62.34 C ATOM 60 C ARG A 4 6.656 -7.240 -5.172 1.00 41.11 C ATOM 61 O ARG A 4 7.235 -7.988 -5.960 1.00 41.32 O ATOM 62 CB ARG A 4 6.497 -8.093 -2.826 1.00 71.31 C ATOM 63 CG ARG A 4 7.313 -8.423 -1.587 1.00 61.31 C ATOM 64 CD ARG A 4 8.442 -9.392 -1.905 1.00 53.40 C ATOM 65 NE ARG A 4 8.809 -10.203 -0.748 1.00 21.03 N ATOM 66 CZ ARG A 4 9.661 -11.221 -0.804 1.00 41.41 C ATOM 67 NH1 ARG A 4 10.231 -11.549 -1.955 1.00 70.23 N ATOM 68 NH2 ARG A 4 9.945 -11.911 0.293 1.00 61.44 N ATOM 0 H ARG A 4 6.266 -5.665 -2.469 1.00 54.45 H new ATOM 0 HA ARG A 4 8.241 -7.228 -3.736 1.00 62.34 H new ATOM 0 HB2 ARG A 4 5.522 -7.715 -2.518 1.00 71.31 H new ATOM 0 HB3 ARG A 4 6.320 -9.009 -3.389 1.00 71.31 H new ATOM 0 HG2 ARG A 4 7.727 -7.506 -1.167 1.00 61.31 H new ATOM 0 HG3 ARG A 4 6.663 -8.857 -0.827 1.00 61.31 H new ATOM 0 HD2 ARG A 4 8.140 -10.045 -2.724 1.00 53.40 H new ATOM 0 HD3 ARG A 4 9.313 -8.834 -2.247 1.00 53.40 H new ATOM 0 HE ARG A 4 8.388 -9.976 0.153 1.00 21.03 H new ATOM 0 HH11 ARG A 4 10.016 -11.020 -2.800 1.00 70.23 H new ATOM 0 HH12 ARG A 4 10.885 -12.331 -1.996 1.00 70.23 H new ATOM 0 HH21 ARG A 4 9.509 -11.660 1.180 1.00 61.44 H new ATOM 0 HH22 ARG A 4 10.599 -12.692 0.249 1.00 61.44 H new ATOM 82 N ARG A 5 5.571 -6.545 -5.498 1.00 44.51 N ATOM 83 CA ARG A 5 4.985 -6.623 -6.831 1.00 24.23 C ATOM 84 C ARG A 5 6.003 -6.226 -7.896 1.00 70.44 C ATOM 85 O ARG A 5 6.167 -6.919 -8.901 1.00 53.23 O ATOM 86 CB ARG A 5 3.755 -5.719 -6.924 1.00 73.40 C ATOM 87 CG ARG A 5 3.090 -5.735 -8.291 1.00 10.32 C ATOM 88 CD ARG A 5 2.583 -7.123 -8.648 1.00 72.11 C ATOM 89 NE ARG A 5 1.676 -7.653 -7.633 1.00 2.31 N ATOM 90 CZ ARG A 5 1.228 -8.903 -7.628 1.00 24.20 C ATOM 91 NH1 ARG A 5 1.602 -9.748 -8.579 1.00 33.41 N ATOM 92 NH2 ARG A 5 0.406 -9.311 -6.670 1.00 13.20 N ATOM 0 H ARG A 5 5.080 -5.922 -4.857 1.00 44.51 H new ATOM 0 HA ARG A 5 4.683 -7.655 -7.008 1.00 24.23 H new ATOM 0 HB2 ARG A 5 3.029 -6.029 -6.172 1.00 73.40 H new ATOM 0 HB3 ARG A 5 4.047 -4.697 -6.683 1.00 73.40 H new ATOM 0 HG2 ARG A 5 2.259 -5.029 -8.301 1.00 10.32 H new ATOM 0 HG3 ARG A 5 3.801 -5.401 -9.047 1.00 10.32 H new ATOM 0 HD2 ARG A 5 2.069 -7.085 -9.609 1.00 72.11 H new ATOM 0 HD3 ARG A 5 3.430 -7.799 -8.766 1.00 72.11 H new ATOM 0 HE ARG A 5 1.370 -7.028 -6.887 1.00 2.31 H new ATOM 0 HH11 ARG A 5 2.235 -9.438 -9.316 1.00 33.41 H new ATOM 0 HH12 ARG A 5 1.257 -10.708 -8.573 1.00 33.41 H new ATOM 0 HH21 ARG A 5 0.117 -8.664 -5.936 1.00 13.20 H new ATOM 0 HH22 ARG A 5 0.063 -10.271 -6.667 1.00 13.20 H new ATOM 106 N TYR A 6 6.683 -5.108 -7.670 1.00 23.31 N ATOM 107 CA TYR A 6 7.683 -4.618 -8.612 1.00 14.35 C ATOM 108 C TYR A 6 8.824 -5.618 -8.765 1.00 22.11 C ATOM 109 O TYR A 6 9.491 -5.664 -9.800 1.00 33.12 O ATOM 110 CB TYR A 6 8.232 -3.268 -8.147 1.00 53.44 C ATOM 111 CG TYR A 6 7.252 -2.127 -8.310 1.00 21.33 C ATOM 112 CD1 TYR A 6 6.703 -1.828 -9.550 1.00 73.53 C ATOM 113 CD2 TYR A 6 6.875 -1.349 -7.222 1.00 22.32 C ATOM 114 CE1 TYR A 6 5.808 -0.787 -9.703 1.00 70.11 C ATOM 115 CE2 TYR A 6 5.980 -0.307 -7.365 1.00 50.10 C ATOM 116 CZ TYR A 6 5.450 -0.029 -8.608 1.00 34.54 C ATOM 117 OH TYR A 6 4.558 1.008 -8.755 1.00 75.25 O ATOM 0 H TYR A 6 6.560 -4.524 -6.843 1.00 23.31 H new ATOM 0 HA TYR A 6 7.202 -4.493 -9.582 1.00 14.35 H new ATOM 0 HB2 TYR A 6 8.518 -3.343 -7.098 1.00 53.44 H new ATOM 0 HB3 TYR A 6 9.138 -3.041 -8.709 1.00 53.44 H new ATOM 0 HD1 TYR A 6 6.981 -2.420 -10.410 1.00 73.53 H new ATOM 0 HD2 TYR A 6 7.289 -1.563 -6.248 1.00 22.32 H new ATOM 0 HE1 TYR A 6 5.391 -0.568 -10.675 1.00 70.11 H new ATOM 0 HE2 TYR A 6 5.697 0.287 -6.509 1.00 50.10 H new ATOM 0 HH TYR A 6 4.412 1.440 -7.887 1.00 75.25 H new ATOM 127 N LEU A 7 9.044 -6.418 -7.728 1.00 33.53 N ATOM 128 CA LEU A 7 10.104 -7.420 -7.745 1.00 61.22 C ATOM 129 C LEU A 7 9.628 -8.706 -8.413 1.00 75.10 C ATOM 130 O LEU A 7 10.426 -9.464 -8.965 1.00 12.44 O ATOM 131 CB LEU A 7 10.576 -7.717 -6.321 1.00 4.52 C ATOM 132 CG LEU A 7 11.321 -6.585 -5.611 1.00 54.23 C ATOM 133 CD1 LEU A 7 11.446 -6.878 -4.124 1.00 60.33 C ATOM 134 CD2 LEU A 7 12.694 -6.377 -6.233 1.00 72.25 C ATOM 0 H LEU A 7 8.502 -6.392 -6.864 1.00 33.53 H new ATOM 0 HA LEU A 7 10.938 -7.020 -8.322 1.00 61.22 H new ATOM 0 HB2 LEU A 7 9.707 -7.986 -5.720 1.00 4.52 H new ATOM 0 HB3 LEU A 7 11.227 -8.591 -6.350 1.00 4.52 H new ATOM 0 HG LEU A 7 10.747 -5.666 -5.732 1.00 54.23 H new ATOM 0 HD11 LEU A 7 11.979 -6.062 -3.636 1.00 60.33 H new ATOM 0 HD12 LEU A 7 10.452 -6.975 -3.687 1.00 60.33 H new ATOM 0 HD13 LEU A 7 11.997 -7.808 -3.981 1.00 60.33 H new ATOM 0 HD21 LEU A 7 13.209 -5.568 -5.715 1.00 72.25 H new ATOM 0 HD22 LEU A 7 13.277 -7.294 -6.144 1.00 72.25 H new ATOM 0 HD23 LEU A 7 12.581 -6.120 -7.286 1.00 72.25 H new ATOM 146 N SER A 8 8.321 -8.945 -8.361 1.00 10.21 N ATOM 147 CA SER A 8 7.738 -10.140 -8.959 1.00 52.24 C ATOM 148 C SER A 8 7.498 -9.938 -10.452 1.00 52.25 C ATOM 149 O SER A 8 7.761 -10.828 -11.261 1.00 44.55 O ATOM 150 CB SER A 8 6.422 -10.495 -8.263 1.00 44.53 C ATOM 151 OG SER A 8 6.551 -10.405 -6.855 1.00 15.12 O ATOM 0 H SER A 8 7.646 -8.327 -7.911 1.00 10.21 H new ATOM 0 HA SER A 8 8.442 -10.962 -8.829 1.00 52.24 H new ATOM 0 HB2 SER A 8 5.634 -9.823 -8.603 1.00 44.53 H new ATOM 0 HB3 SER A 8 6.121 -11.505 -8.540 1.00 44.53 H new ATOM 0 HG SER A 8 6.502 -9.465 -6.581 1.00 15.12 H new ATOM 157 N VAL A 9 6.995 -8.760 -10.811 1.00 23.43 N ATOM 158 CA VAL A 9 6.720 -8.439 -12.206 1.00 60.30 C ATOM 159 C VAL A 9 7.957 -8.648 -13.072 1.00 41.53 C ATOM 160 O VAL A 9 7.862 -9.116 -14.207 1.00 21.22 O ATOM 161 CB VAL A 9 6.236 -6.985 -12.362 1.00 61.44 C ATOM 162 CG1 VAL A 9 4.860 -6.810 -11.738 1.00 60.54 C ATOM 163 CG2 VAL A 9 7.237 -6.022 -11.744 1.00 45.40 C ATOM 0 H VAL A 9 6.770 -8.013 -10.154 1.00 23.43 H new ATOM 0 HA VAL A 9 5.931 -9.114 -12.537 1.00 60.30 H new ATOM 0 HB VAL A 9 6.157 -6.759 -13.425 1.00 61.44 H new ATOM 0 HG11 VAL A 9 4.535 -5.777 -11.858 1.00 60.54 H new ATOM 0 HG12 VAL A 9 4.150 -7.474 -12.231 1.00 60.54 H new ATOM 0 HG13 VAL A 9 4.908 -7.054 -10.677 1.00 60.54 H new ATOM 0 HG21 VAL A 9 6.879 -4.999 -11.863 1.00 45.40 H new ATOM 0 HG22 VAL A 9 7.350 -6.246 -10.683 1.00 45.40 H new ATOM 0 HG23 VAL A 9 8.201 -6.130 -12.242 1.00 45.40 H new ATOM 173 N PHE A 10 9.118 -8.296 -12.530 1.00 24.51 N ATOM 174 CA PHE A 10 10.376 -8.444 -13.253 1.00 71.43 C ATOM 175 C PHE A 10 10.636 -9.908 -13.598 1.00 40.23 C ATOM 176 O PHE A 10 11.326 -10.215 -14.570 1.00 44.04 O ATOM 177 CB PHE A 10 11.535 -7.891 -12.422 1.00 41.32 C ATOM 178 CG PHE A 10 11.806 -6.434 -12.667 1.00 42.12 C ATOM 179 CD1 PHE A 10 12.047 -5.966 -13.949 1.00 24.50 C ATOM 180 CD2 PHE A 10 11.820 -5.532 -11.615 1.00 44.14 C ATOM 181 CE1 PHE A 10 12.297 -4.626 -14.178 1.00 31.30 C ATOM 182 CE2 PHE A 10 12.069 -4.191 -11.838 1.00 52.34 C ATOM 183 CZ PHE A 10 12.309 -3.738 -13.121 1.00 14.41 C ATOM 0 H PHE A 10 9.214 -7.906 -11.592 1.00 24.51 H new ATOM 0 HA PHE A 10 10.301 -7.878 -14.181 1.00 71.43 H new ATOM 0 HB2 PHE A 10 11.316 -8.039 -11.364 1.00 41.32 H new ATOM 0 HB3 PHE A 10 12.436 -8.462 -12.644 1.00 41.32 H new ATOM 0 HD1 PHE A 10 12.039 -6.657 -14.779 1.00 24.50 H new ATOM 0 HD2 PHE A 10 11.634 -5.881 -10.610 1.00 44.14 H new ATOM 0 HE1 PHE A 10 12.483 -4.274 -15.182 1.00 31.30 H new ATOM 0 HE2 PHE A 10 12.076 -3.498 -11.010 1.00 52.34 H new ATOM 0 HZ PHE A 10 12.506 -2.691 -13.297 1.00 14.41 H new ATOM 193 N PHE A 11 10.079 -10.807 -12.794 1.00 74.12 N ATOM 194 CA PHE A 11 10.251 -12.239 -13.012 1.00 51.43 C ATOM 195 C PHE A 11 9.185 -12.776 -13.963 1.00 31.12 C ATOM 196 O PHE A 11 9.488 -13.522 -14.894 1.00 73.11 O ATOM 197 CB PHE A 11 10.189 -12.990 -11.681 1.00 32.01 C ATOM 198 CG PHE A 11 11.509 -13.057 -10.968 1.00 41.21 C ATOM 199 CD1 PHE A 11 12.155 -11.898 -10.568 1.00 32.11 C ATOM 200 CD2 PHE A 11 12.105 -14.278 -10.699 1.00 31.52 C ATOM 201 CE1 PHE A 11 13.370 -11.956 -9.911 1.00 72.05 C ATOM 202 CE2 PHE A 11 13.319 -14.343 -10.042 1.00 44.43 C ATOM 203 CZ PHE A 11 13.953 -13.180 -9.649 1.00 63.03 C ATOM 0 H PHE A 11 9.504 -10.570 -11.985 1.00 74.12 H new ATOM 0 HA PHE A 11 11.230 -12.398 -13.465 1.00 51.43 H new ATOM 0 HB2 PHE A 11 9.459 -12.505 -11.033 1.00 32.01 H new ATOM 0 HB3 PHE A 11 9.831 -14.004 -11.861 1.00 32.01 H new ATOM 0 HD1 PHE A 11 11.704 -10.938 -10.772 1.00 32.11 H new ATOM 0 HD2 PHE A 11 11.615 -15.190 -11.006 1.00 31.52 H new ATOM 0 HE1 PHE A 11 13.862 -11.045 -9.603 1.00 72.05 H new ATOM 0 HE2 PHE A 11 13.772 -15.302 -9.836 1.00 44.43 H new ATOM 0 HZ PHE A 11 14.903 -13.228 -9.138 1.00 63.03 H new ATOM 213 N ARG A 12 7.936 -12.392 -13.720 1.00 1.32 N ATOM 214 CA ARG A 12 6.825 -12.836 -14.552 1.00 55.21 C ATOM 215 C ARG A 12 7.018 -12.393 -15.999 1.00 41.14 C ATOM 216 O ARG A 12 6.605 -13.082 -16.932 1.00 35.31 O ATOM 217 CB ARG A 12 5.503 -12.286 -14.012 1.00 4.34 C ATOM 218 CG ARG A 12 5.260 -12.615 -12.548 1.00 32.01 C ATOM 219 CD ARG A 12 4.825 -14.061 -12.367 1.00 65.10 C ATOM 220 NE ARG A 12 5.966 -14.960 -12.212 1.00 1.23 N ATOM 221 CZ ARG A 12 5.877 -16.176 -11.685 1.00 60.00 C ATOM 222 NH1 ARG A 12 4.706 -16.636 -11.266 1.00 25.43 N ATOM 223 NH2 ARG A 12 6.960 -16.935 -11.577 1.00 43.33 N ATOM 0 H ARG A 12 7.669 -11.774 -12.954 1.00 1.32 H new ATOM 0 HA ARG A 12 6.796 -13.925 -14.524 1.00 55.21 H new ATOM 0 HB2 ARG A 12 5.490 -11.204 -14.139 1.00 4.34 H new ATOM 0 HB3 ARG A 12 4.682 -12.687 -14.607 1.00 4.34 H new ATOM 0 HG2 ARG A 12 6.171 -12.434 -11.977 1.00 32.01 H new ATOM 0 HG3 ARG A 12 4.495 -11.951 -12.147 1.00 32.01 H new ATOM 0 HD2 ARG A 12 4.180 -14.139 -11.491 1.00 65.10 H new ATOM 0 HD3 ARG A 12 4.233 -14.372 -13.228 1.00 65.10 H new ATOM 0 HE ARG A 12 6.881 -14.636 -12.526 1.00 1.23 H new ATOM 0 HH11 ARG A 12 3.871 -16.056 -11.348 1.00 25.43 H new ATOM 0 HH12 ARG A 12 4.640 -17.570 -10.862 1.00 25.43 H new ATOM 0 HH21 ARG A 12 7.862 -16.585 -11.899 1.00 43.33 H new ATOM 0 HH22 ARG A 12 6.890 -17.869 -11.172 1.00 43.33 H new ATOM 237 N LYS A 13 7.649 -11.238 -16.180 1.00 2.43 N ATOM 238 CA LYS A 13 7.899 -10.702 -17.512 1.00 41.45 C ATOM 239 C LYS A 13 8.644 -11.715 -18.376 1.00 32.03 C ATOM 240 O LYS A 13 8.252 -11.985 -19.511 1.00 74.33 O ATOM 241 CB LYS A 13 8.706 -9.404 -17.420 1.00 35.31 C ATOM 242 CG LYS A 13 8.494 -8.471 -18.600 1.00 21.15 C ATOM 243 CD LYS A 13 7.192 -7.699 -18.473 1.00 12.41 C ATOM 244 CE LYS A 13 7.336 -6.514 -17.530 1.00 41.43 C ATOM 245 NZ LYS A 13 6.121 -5.653 -17.531 1.00 34.22 N ATOM 0 H LYS A 13 7.997 -10.654 -15.419 1.00 2.43 H new ATOM 0 HA LYS A 13 6.936 -10.492 -17.977 1.00 41.45 H new ATOM 0 HB2 LYS A 13 8.436 -8.882 -16.502 1.00 35.31 H new ATOM 0 HB3 LYS A 13 9.766 -9.649 -17.347 1.00 35.31 H new ATOM 0 HG2 LYS A 13 9.328 -7.772 -18.667 1.00 21.15 H new ATOM 0 HG3 LYS A 13 8.487 -9.048 -19.525 1.00 21.15 H new ATOM 0 HD2 LYS A 13 6.879 -7.347 -19.456 1.00 12.41 H new ATOM 0 HD3 LYS A 13 6.408 -8.363 -18.108 1.00 12.41 H new ATOM 0 HE2 LYS A 13 7.524 -6.875 -16.519 1.00 41.43 H new ATOM 0 HE3 LYS A 13 8.202 -5.920 -17.823 1.00 41.43 H new ATOM 0 HZ1 LYS A 13 6.259 -4.857 -16.876 1.00 34.22 H new ATOM 0 HZ2 LYS A 13 5.955 -5.287 -18.490 1.00 34.22 H new ATOM 0 HZ3 LYS A 13 5.299 -6.213 -17.227 1.00 34.22 H new ATOM 259 N HIS A 14 9.719 -12.274 -17.830 1.00 21.04 N ATOM 260 CA HIS A 14 10.517 -13.260 -18.550 1.00 4.23 C ATOM 261 C HIS A 14 9.962 -14.666 -18.341 1.00 44.50 C ATOM 262 O HIS A 14 9.510 -15.311 -19.287 1.00 63.20 O ATOM 263 CB HIS A 14 11.975 -13.201 -18.091 1.00 14.25 C ATOM 264 CG HIS A 14 12.613 -11.862 -18.295 1.00 3.41 C ATOM 265 ND1 HIS A 14 12.746 -11.273 -19.535 1.00 4.55 N ATOM 266 CD2 HIS A 14 13.156 -10.995 -17.408 1.00 13.21 C ATOM 267 CE1 HIS A 14 13.345 -10.102 -19.401 1.00 74.25 C ATOM 268 NE2 HIS A 14 13.603 -9.910 -18.121 1.00 1.44 N ATOM 0 H HIS A 14 10.058 -12.061 -16.892 1.00 21.04 H new ATOM 0 HA HIS A 14 10.469 -13.024 -19.613 1.00 4.23 H new ATOM 0 HB2 HIS A 14 12.025 -13.461 -17.034 1.00 14.25 H new ATOM 0 HB3 HIS A 14 12.548 -13.954 -18.632 1.00 14.25 H new ATOM 0 HD2 HIS A 14 13.225 -11.131 -16.339 1.00 13.21 H new ATOM 0 HE1 HIS A 14 13.583 -9.419 -20.203 1.00 74.25 H new ATOM 0 HE2 HIS A 14 14.060 -9.089 -17.725 1.00 1.44 H new ATOM 276 N ILE A 15 10.001 -15.133 -17.098 1.00 31.11 N ATOM 277 CA ILE A 15 9.502 -16.462 -16.766 1.00 54.31 C ATOM 278 C ILE A 15 8.066 -16.646 -17.247 1.00 43.53 C ATOM 279 O ILE A 15 7.809 -17.373 -18.207 1.00 22.41 O ATOM 280 CB ILE A 15 9.560 -16.723 -15.249 1.00 40.44 C ATOM 281 CG1 ILE A 15 10.994 -16.566 -14.738 1.00 35.32 C ATOM 282 CG2 ILE A 15 9.026 -18.111 -14.930 1.00 2.12 C ATOM 283 CD1 ILE A 15 11.087 -16.424 -13.235 1.00 15.02 C ATOM 0 H ILE A 15 10.373 -14.611 -16.304 1.00 31.11 H new ATOM 0 HA ILE A 15 10.148 -17.177 -17.275 1.00 54.31 H new ATOM 0 HB ILE A 15 8.932 -15.989 -14.744 1.00 40.44 H new ATOM 0 HG12 ILE A 15 11.579 -17.431 -15.050 1.00 35.32 H new ATOM 0 HG13 ILE A 15 11.444 -15.691 -15.206 1.00 35.32 H new ATOM 0 HG21 ILE A 15 9.073 -18.281 -13.854 1.00 2.12 H new ATOM 0 HG22 ILE A 15 7.991 -18.189 -15.264 1.00 2.12 H new ATOM 0 HG23 ILE A 15 9.630 -18.860 -15.442 1.00 2.12 H new ATOM 0 HD11 ILE A 15 12.132 -16.317 -12.944 1.00 15.02 H new ATOM 0 HD12 ILE A 15 10.530 -15.543 -12.918 1.00 15.02 H new ATOM 0 HD13 ILE A 15 10.667 -17.310 -12.759 1.00 15.02 H new ATOM 295 N THR A 16 7.133 -15.979 -16.575 1.00 74.14 N ATOM 296 CA THR A 16 5.723 -16.068 -16.934 1.00 52.11 C ATOM 297 C THR A 16 5.450 -15.378 -18.266 1.00 70.50 C ATOM 298 O THR A 16 4.877 -15.974 -19.179 1.00 41.21 O ATOM 299 CB THR A 16 4.827 -15.439 -15.850 1.00 73.05 C ATOM 300 OG1 THR A 16 5.051 -16.086 -14.593 1.00 23.01 O ATOM 301 CG2 THR A 16 3.358 -15.553 -16.230 1.00 10.31 C ATOM 0 H THR A 16 7.328 -15.371 -15.779 1.00 74.14 H new ATOM 0 HA THR A 16 5.485 -17.128 -17.022 1.00 52.11 H new ATOM 0 HB THR A 16 5.084 -14.383 -15.765 1.00 73.05 H new ATOM 0 HG1 THR A 16 4.191 -16.344 -14.200 1.00 23.01 H new ATOM 0 HG21 THR A 16 2.744 -15.102 -15.450 1.00 10.31 H new ATOM 0 HG22 THR A 16 3.185 -15.034 -17.173 1.00 10.31 H new ATOM 0 HG23 THR A 16 3.091 -16.604 -16.340 1.00 10.31 H new TER 309 THR A 16