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+ -151:sc= 0.0108 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 161:sc= -0.078 (180deg=-0.436) USER MOD Single : A 6 TYR OH : rot 149:sc= 0.0759 USER MOD Single : A 8 SER OG : rot 13:sc= 0.378! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.777 X(o=-0.78,f=-1.3) USER MOD Single : A 16 THR OG1 : rot 93:sc= 0.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.500 -2.566 4.236 1.00 51.03 N ATOM 2 CA GLU A 1 -15.591 -3.002 3.182 1.00 61.13 C ATOM 3 C GLU A 1 -14.230 -3.381 3.760 1.00 22.13 C ATOM 4 O GLU A 1 -13.949 -3.131 4.933 1.00 44.41 O ATOM 5 CB GLU A 1 -15.422 -1.899 2.135 1.00 54.24 C ATOM 6 CG GLU A 1 -15.671 -2.369 0.711 1.00 53.53 C ATOM 7 CD GLU A 1 -16.058 -1.234 -0.218 1.00 31.10 C ATOM 8 OE1 GLU A 1 -16.274 -0.108 0.279 1.00 33.44 O ATOM 9 OE2 GLU A 1 -16.145 -1.472 -1.441 1.00 42.51 O ATOM 0 H1 GLU A 1 -17.480 -2.780 3.960 1.00 51.03 H new ATOM 0 H2 GLU A 1 -16.272 -3.065 5.119 1.00 51.03 H new ATOM 0 H3 GLU A 1 -16.397 -1.541 4.381 1.00 51.03 H new ATOM 0 HA GLU A 1 -16.023 -3.882 2.706 1.00 61.13 H new ATOM 0 HB2 GLU A 1 -16.108 -1.083 2.365 1.00 54.24 H new ATOM 0 HB3 GLU A 1 -14.412 -1.495 2.204 1.00 54.24 H new ATOM 0 HG2 GLU A 1 -14.773 -2.855 0.330 1.00 53.53 H new ATOM 0 HG3 GLU A 1 -16.463 -3.118 0.713 1.00 53.53 H new ATOM 16 N LYS A 2 -13.389 -3.988 2.929 1.00 52.51 N ATOM 17 CA LYS A 2 -12.058 -4.402 3.355 1.00 71.31 C ATOM 18 C LYS A 2 -10.983 -3.558 2.679 1.00 63.02 C ATOM 19 O LYS A 2 -10.588 -3.829 1.545 1.00 51.12 O ATOM 20 CB LYS A 2 -11.835 -5.883 3.036 1.00 53.50 C ATOM 21 CG LYS A 2 -10.976 -6.603 4.059 1.00 21.31 C ATOM 22 CD LYS A 2 -9.592 -6.908 3.511 1.00 60.42 C ATOM 23 CE LYS A 2 -8.810 -7.816 4.447 1.00 65.01 C ATOM 24 NZ LYS A 2 -9.462 -9.145 4.606 1.00 51.24 N ATOM 0 H LYS A 2 -13.606 -4.204 1.956 1.00 52.51 H new ATOM 0 HA LYS A 2 -11.987 -4.254 4.433 1.00 71.31 H new ATOM 0 HB2 LYS A 2 -12.802 -6.381 2.971 1.00 53.50 H new ATOM 0 HB3 LYS A 2 -11.366 -5.968 2.056 1.00 53.50 H new ATOM 0 HG2 LYS A 2 -10.886 -5.990 4.956 1.00 21.31 H new ATOM 0 HG3 LYS A 2 -11.464 -7.532 4.355 1.00 21.31 H new ATOM 0 HD2 LYS A 2 -9.683 -7.382 2.534 1.00 60.42 H new ATOM 0 HD3 LYS A 2 -9.044 -5.977 3.364 1.00 60.42 H new ATOM 0 HE2 LYS A 2 -7.800 -7.951 4.061 1.00 65.01 H new ATOM 0 HE3 LYS A 2 -8.717 -7.338 5.422 1.00 65.01 H new ATOM 0 HZ1 LYS A 2 -8.770 -9.830 4.970 1.00 51.24 H new ATOM 0 HZ2 LYS A 2 -10.255 -9.065 5.274 1.00 51.24 H new ATOM 0 HZ3 LYS A 2 -9.818 -9.470 3.684 1.00 51.24 H new ATOM 38 N PHE A 3 -10.512 -2.534 3.383 1.00 44.32 N ATOM 39 CA PHE A 3 -9.481 -1.650 2.849 1.00 30.41 C ATOM 40 C PHE A 3 -8.206 -1.736 3.684 1.00 62.54 C ATOM 41 O PHE A 3 -8.043 -2.647 4.496 1.00 54.32 O ATOM 42 CB PHE A 3 -9.985 -0.206 2.816 1.00 1.33 C ATOM 43 CG PHE A 3 -10.003 0.454 4.165 1.00 32.32 C ATOM 44 CD1 PHE A 3 -10.958 0.110 5.107 1.00 34.23 C ATOM 45 CD2 PHE A 3 -9.064 1.420 4.491 1.00 24.14 C ATOM 46 CE1 PHE A 3 -10.978 0.715 6.350 1.00 25.32 C ATOM 47 CE2 PHE A 3 -9.077 2.028 5.733 1.00 35.41 C ATOM 48 CZ PHE A 3 -10.036 1.675 6.662 1.00 13.22 C ATOM 0 H PHE A 3 -10.827 -2.296 4.323 1.00 44.32 H new ATOM 0 HA PHE A 3 -9.252 -1.971 1.833 1.00 30.41 H new ATOM 0 HB2 PHE A 3 -9.353 0.375 2.144 1.00 1.33 H new ATOM 0 HB3 PHE A 3 -10.992 -0.191 2.399 1.00 1.33 H new ATOM 0 HD1 PHE A 3 -11.697 -0.641 4.868 1.00 34.23 H new ATOM 0 HD2 PHE A 3 -8.314 1.701 3.767 1.00 24.14 H new ATOM 0 HE1 PHE A 3 -11.729 0.437 7.075 1.00 25.32 H new ATOM 0 HE2 PHE A 3 -8.338 2.778 5.976 1.00 35.41 H new ATOM 0 HZ PHE A 3 -10.049 2.150 7.632 1.00 13.22 H new ATOM 58 N ARG A 4 -7.305 -0.782 3.476 1.00 63.31 N ATOM 59 CA ARG A 4 -6.043 -0.750 4.206 1.00 60.51 C ATOM 60 C ARG A 4 -5.150 -1.920 3.801 1.00 33.41 C ATOM 61 O ARG A 4 -4.153 -2.211 4.462 1.00 72.22 O ATOM 62 CB ARG A 4 -6.300 -0.790 5.713 1.00 33.03 C ATOM 63 CG ARG A 4 -5.453 0.194 6.502 1.00 10.41 C ATOM 64 CD ARG A 4 -5.750 1.631 6.100 1.00 2.13 C ATOM 65 NE ARG A 4 -6.184 2.439 7.237 1.00 30.52 N ATOM 66 CZ ARG A 4 -6.272 3.764 7.205 1.00 50.20 C ATOM 67 NH1 ARG A 4 -5.958 4.426 6.101 1.00 51.42 N ATOM 68 NH2 ARG A 4 -6.676 4.429 8.280 1.00 12.35 N ATOM 0 H ARG A 4 -7.425 -0.021 2.808 1.00 63.31 H new ATOM 0 HA ARG A 4 -5.531 0.179 3.956 1.00 60.51 H new ATOM 0 HB2 ARG A 4 -7.353 -0.580 5.899 1.00 33.03 H new ATOM 0 HB3 ARG A 4 -6.106 -1.798 6.079 1.00 33.03 H new ATOM 0 HG2 ARG A 4 -5.643 0.066 7.568 1.00 10.41 H new ATOM 0 HG3 ARG A 4 -4.397 -0.020 6.338 1.00 10.41 H new ATOM 0 HD2 ARG A 4 -4.858 2.076 5.659 1.00 2.13 H new ATOM 0 HD3 ARG A 4 -6.524 1.640 5.332 1.00 2.13 H new ATOM 0 HE ARG A 4 -6.433 1.960 8.102 1.00 30.52 H new ATOM 0 HH11 ARG A 4 -5.648 3.918 5.273 1.00 51.42 H new ATOM 0 HH12 ARG A 4 -6.027 5.443 6.080 1.00 51.42 H new ATOM 0 HH21 ARG A 4 -6.919 3.923 9.131 1.00 12.35 H new ATOM 0 HH22 ARG A 4 -6.743 5.446 8.255 1.00 12.35 H new ATOM 82 N ARG A 5 -5.517 -2.588 2.712 1.00 51.44 N ATOM 83 CA ARG A 5 -4.752 -3.727 2.219 1.00 4.53 C ATOM 84 C ARG A 5 -4.033 -3.378 0.919 1.00 71.20 C ATOM 85 O ARG A 5 -3.175 -4.127 0.452 1.00 52.51 O ATOM 86 CB ARG A 5 -5.670 -4.930 2.000 1.00 2.23 C ATOM 87 CG ARG A 5 -6.558 -4.802 0.773 1.00 33.33 C ATOM 88 CD ARG A 5 -6.227 -5.860 -0.267 1.00 31.53 C ATOM 89 NE ARG A 5 -5.054 -5.500 -1.060 1.00 22.41 N ATOM 90 CZ ARG A 5 -4.327 -6.382 -1.738 1.00 15.42 C ATOM 91 NH1 ARG A 5 -4.651 -7.667 -1.721 1.00 41.20 N ATOM 92 NH2 ARG A 5 -3.273 -5.976 -2.436 1.00 75.10 N ATOM 0 H ARG A 5 -6.340 -2.360 2.154 1.00 51.44 H new ATOM 0 HA ARG A 5 -4.004 -3.982 2.970 1.00 4.53 H new ATOM 0 HB2 ARG A 5 -5.061 -5.829 1.905 1.00 2.23 H new ATOM 0 HB3 ARG A 5 -6.298 -5.062 2.881 1.00 2.23 H new ATOM 0 HG2 ARG A 5 -7.603 -4.895 1.068 1.00 33.33 H new ATOM 0 HG3 ARG A 5 -6.437 -3.811 0.336 1.00 33.33 H new ATOM 0 HD2 ARG A 5 -6.050 -6.814 0.230 1.00 31.53 H new ATOM 0 HD3 ARG A 5 -7.083 -5.999 -0.928 1.00 31.53 H new ATOM 0 HE ARG A 5 -4.778 -4.519 -1.095 1.00 22.41 H new ATOM 0 HH11 ARG A 5 -5.461 -7.982 -1.186 1.00 41.20 H new ATOM 0 HH12 ARG A 5 -4.091 -8.341 -2.243 1.00 41.20 H new ATOM 0 HH21 ARG A 5 -3.022 -4.988 -2.452 1.00 75.10 H new ATOM 0 HH22 ARG A 5 -2.715 -6.653 -2.957 1.00 75.10 H new ATOM 106 N TYR A 6 -4.391 -2.237 0.340 1.00 24.13 N ATOM 107 CA TYR A 6 -3.783 -1.790 -0.908 1.00 22.15 C ATOM 108 C TYR A 6 -2.767 -0.681 -0.653 1.00 4.22 C ATOM 109 O TYR A 6 -1.651 -0.713 -1.173 1.00 44.31 O ATOM 110 CB TYR A 6 -4.859 -1.299 -1.876 1.00 42.13 C ATOM 111 CG TYR A 6 -6.155 -2.073 -1.786 1.00 23.01 C ATOM 112 CD1 TYR A 6 -6.368 -3.201 -2.568 1.00 53.11 C ATOM 113 CD2 TYR A 6 -7.164 -1.676 -0.918 1.00 23.35 C ATOM 114 CE1 TYR A 6 -7.551 -3.911 -2.488 1.00 53.04 C ATOM 115 CE2 TYR A 6 -8.349 -2.381 -0.831 1.00 30.54 C ATOM 116 CZ TYR A 6 -8.538 -3.498 -1.619 1.00 53.51 C ATOM 117 OH TYR A 6 -9.716 -4.203 -1.536 1.00 53.24 O ATOM 0 H TYR A 6 -5.099 -1.605 0.715 1.00 24.13 H new ATOM 0 HA TYR A 6 -3.263 -2.638 -1.353 1.00 22.15 H new ATOM 0 HB2 TYR A 6 -5.060 -0.246 -1.678 1.00 42.13 H new ATOM 0 HB3 TYR A 6 -4.477 -1.365 -2.895 1.00 42.13 H new ATOM 0 HD1 TYR A 6 -5.597 -3.528 -3.249 1.00 53.11 H new ATOM 0 HD2 TYR A 6 -7.020 -0.802 -0.301 1.00 23.35 H new ATOM 0 HE1 TYR A 6 -7.701 -4.786 -3.104 1.00 53.04 H new ATOM 0 HE2 TYR A 6 -9.123 -2.060 -0.150 1.00 30.54 H new ATOM 0 HH TYR A 6 -10.073 -4.138 -0.626 1.00 53.24 H new ATOM 127 N LEU A 7 -3.162 0.300 0.152 1.00 25.01 N ATOM 128 CA LEU A 7 -2.287 1.420 0.479 1.00 4.52 C ATOM 129 C LEU A 7 -1.165 0.981 1.415 1.00 14.14 C ATOM 130 O LEU A 7 -0.168 1.683 1.577 1.00 4.45 O ATOM 131 CB LEU A 7 -3.092 2.550 1.124 1.00 41.03 C ATOM 132 CG LEU A 7 -4.058 3.296 0.203 1.00 73.33 C ATOM 133 CD1 LEU A 7 -3.355 3.723 -1.076 1.00 24.14 C ATOM 134 CD2 LEU A 7 -5.267 2.429 -0.117 1.00 34.24 C ATOM 0 H LEU A 7 -4.082 0.342 0.590 1.00 25.01 H new ATOM 0 HA LEU A 7 -1.841 1.782 -0.447 1.00 4.52 H new ATOM 0 HB2 LEU A 7 -3.662 2.135 1.955 1.00 41.03 H new ATOM 0 HB3 LEU A 7 -2.393 3.272 1.546 1.00 41.03 H new ATOM 0 HG LEU A 7 -4.403 4.191 0.720 1.00 73.33 H new ATOM 0 HD11 LEU A 7 -4.059 4.252 -1.719 1.00 24.14 H new ATOM 0 HD12 LEU A 7 -2.522 4.381 -0.831 1.00 24.14 H new ATOM 0 HD13 LEU A 7 -2.980 2.842 -1.597 1.00 24.14 H new ATOM 0 HD21 LEU A 7 -5.944 2.976 -0.773 1.00 34.24 H new ATOM 0 HD22 LEU A 7 -4.939 1.516 -0.614 1.00 34.24 H new ATOM 0 HD23 LEU A 7 -5.786 2.173 0.807 1.00 34.24 H new ATOM 146 N SER A 8 -1.336 -0.186 2.028 1.00 21.12 N ATOM 147 CA SER A 8 -0.340 -0.719 2.949 1.00 4.33 C ATOM 148 C SER A 8 0.924 -1.132 2.202 1.00 4.12 C ATOM 149 O SER A 8 1.955 -1.419 2.812 1.00 32.43 O ATOM 150 CB SER A 8 -0.908 -1.915 3.714 1.00 35.31 C ATOM 151 OG SER A 8 0.127 -2.765 4.175 1.00 63.33 O ATOM 0 H SER A 8 -2.155 -0.780 1.903 1.00 21.12 H new ATOM 0 HA SER A 8 -0.082 0.066 3.659 1.00 4.33 H new ATOM 0 HB2 SER A 8 -1.497 -1.562 4.561 1.00 35.31 H new ATOM 0 HB3 SER A 8 -1.583 -2.476 3.068 1.00 35.31 H new ATOM 0 HG SER A 8 0.989 -2.308 4.087 1.00 63.33 H new ATOM 157 N VAL A 9 0.838 -1.160 0.876 1.00 62.24 N ATOM 158 CA VAL A 9 1.974 -1.538 0.043 1.00 4.53 C ATOM 159 C VAL A 9 2.121 -0.595 -1.145 1.00 63.53 C ATOM 160 O VAL A 9 3.232 -0.218 -1.518 1.00 64.14 O ATOM 161 CB VAL A 9 1.836 -2.982 -0.474 1.00 34.14 C ATOM 162 CG1 VAL A 9 0.503 -3.170 -1.181 1.00 75.44 C ATOM 163 CG2 VAL A 9 2.992 -3.330 -1.399 1.00 4.32 C ATOM 0 H VAL A 9 -0.007 -0.925 0.355 1.00 62.24 H new ATOM 0 HA VAL A 9 2.863 -1.469 0.670 1.00 4.53 H new ATOM 0 HB VAL A 9 1.867 -3.659 0.379 1.00 34.14 H new ATOM 0 HG11 VAL A 9 0.423 -4.196 -1.540 1.00 75.44 H new ATOM 0 HG12 VAL A 9 -0.310 -2.964 -0.485 1.00 75.44 H new ATOM 0 HG13 VAL A 9 0.439 -2.484 -2.026 1.00 75.44 H new ATOM 0 HG21 VAL A 9 2.878 -4.354 -1.755 1.00 4.32 H new ATOM 0 HG22 VAL A 9 2.995 -2.649 -2.250 1.00 4.32 H new ATOM 0 HG23 VAL A 9 3.933 -3.237 -0.856 1.00 4.32 H new ATOM 173 N PHE A 10 0.993 -0.218 -1.738 1.00 24.02 N ATOM 174 CA PHE A 10 0.997 0.681 -2.885 1.00 72.44 C ATOM 175 C PHE A 10 1.754 1.966 -2.568 1.00 54.44 C ATOM 176 O PHE A 10 2.288 2.623 -3.463 1.00 1.43 O ATOM 177 CB PHE A 10 -0.437 1.010 -3.306 1.00 12.44 C ATOM 178 CG PHE A 10 -0.547 2.254 -4.141 1.00 62.14 C ATOM 179 CD1 PHE A 10 -0.436 2.190 -5.520 1.00 45.42 C ATOM 180 CD2 PHE A 10 -0.760 3.488 -3.546 1.00 60.20 C ATOM 181 CE1 PHE A 10 -0.536 3.333 -6.292 1.00 22.44 C ATOM 182 CE2 PHE A 10 -0.861 4.633 -4.313 1.00 32.25 C ATOM 183 CZ PHE A 10 -0.748 4.556 -5.687 1.00 22.41 C ATOM 0 H PHE A 10 0.065 -0.521 -1.443 1.00 24.02 H new ATOM 0 HA PHE A 10 1.504 0.177 -3.708 1.00 72.44 H new ATOM 0 HB2 PHE A 10 -0.845 0.169 -3.867 1.00 12.44 H new ATOM 0 HB3 PHE A 10 -1.052 1.126 -2.413 1.00 12.44 H new ATOM 0 HD1 PHE A 10 -0.269 1.236 -5.998 1.00 45.42 H new ATOM 0 HD2 PHE A 10 -0.848 3.555 -2.472 1.00 60.20 H new ATOM 0 HE1 PHE A 10 -0.448 3.269 -7.367 1.00 22.44 H new ATOM 0 HE2 PHE A 10 -1.028 5.588 -3.838 1.00 32.25 H new ATOM 0 HZ PHE A 10 -0.825 5.450 -6.287 1.00 22.41 H new ATOM 193 N PHE A 11 1.795 2.321 -1.288 1.00 1.14 N ATOM 194 CA PHE A 11 2.485 3.528 -0.850 1.00 40.43 C ATOM 195 C PHE A 11 3.998 3.350 -0.931 1.00 43.12 C ATOM 196 O PHE A 11 4.736 4.308 -1.161 1.00 50.30 O ATOM 197 CB PHE A 11 2.077 3.885 0.580 1.00 5.23 C ATOM 198 CG PHE A 11 1.103 5.026 0.660 1.00 24.41 C ATOM 199 CD1 PHE A 11 1.550 6.337 0.660 1.00 41.22 C ATOM 200 CD2 PHE A 11 -0.260 4.785 0.735 1.00 43.43 C ATOM 201 CE1 PHE A 11 0.656 7.388 0.734 1.00 14.01 C ATOM 202 CE2 PHE A 11 -1.158 5.832 0.808 1.00 12.54 C ATOM 203 CZ PHE A 11 -0.700 7.136 0.807 1.00 33.13 C ATOM 0 H PHE A 11 1.358 1.789 -0.535 1.00 1.14 H new ATOM 0 HA PHE A 11 2.197 4.342 -1.515 1.00 40.43 H new ATOM 0 HB2 PHE A 11 1.636 3.008 1.053 1.00 5.23 H new ATOM 0 HB3 PHE A 11 2.970 4.140 1.151 1.00 5.23 H new ATOM 0 HD1 PHE A 11 2.609 6.540 0.602 1.00 41.22 H new ATOM 0 HD2 PHE A 11 -0.624 3.768 0.736 1.00 43.43 H new ATOM 0 HE1 PHE A 11 1.017 8.406 0.735 1.00 14.01 H new ATOM 0 HE2 PHE A 11 -2.218 5.632 0.866 1.00 12.54 H new ATOM 0 HZ PHE A 11 -1.401 7.956 0.863 1.00 33.13 H new ATOM 213 N ARG A 12 4.453 2.116 -0.739 1.00 43.33 N ATOM 214 CA ARG A 12 5.878 1.811 -0.787 1.00 52.01 C ATOM 215 C ARG A 12 6.372 1.749 -2.230 1.00 4.51 C ATOM 216 O ARG A 12 6.880 0.723 -2.680 1.00 64.34 O ATOM 217 CB ARG A 12 6.162 0.483 -0.083 1.00 70.43 C ATOM 218 CG ARG A 12 6.044 0.559 1.431 1.00 44.44 C ATOM 219 CD ARG A 12 5.993 -0.825 2.056 1.00 32.20 C ATOM 220 NE ARG A 12 7.283 -1.224 2.613 1.00 75.42 N ATOM 221 CZ ARG A 12 7.480 -2.363 3.267 1.00 44.43 C ATOM 222 NH1 ARG A 12 6.478 -3.211 3.446 1.00 60.14 N ATOM 223 NH2 ARG A 12 8.684 -2.655 3.744 1.00 63.01 N ATOM 0 H ARG A 12 3.856 1.311 -0.549 1.00 43.33 H new ATOM 0 HA ARG A 12 6.412 2.609 -0.271 1.00 52.01 H new ATOM 0 HB2 ARG A 12 5.469 -0.272 -0.456 1.00 70.43 H new ATOM 0 HB3 ARG A 12 7.167 0.150 -0.345 1.00 70.43 H new ATOM 0 HG2 ARG A 12 6.892 1.111 1.836 1.00 44.44 H new ATOM 0 HG3 ARG A 12 5.145 1.114 1.699 1.00 44.44 H new ATOM 0 HD2 ARG A 12 5.239 -0.839 2.843 1.00 32.20 H new ATOM 0 HD3 ARG A 12 5.683 -1.551 1.304 1.00 32.20 H new ATOM 0 HE ARG A 12 8.076 -0.593 2.493 1.00 75.42 H new ATOM 0 HH11 ARG A 12 5.552 -2.990 3.081 1.00 60.14 H new ATOM 0 HH12 ARG A 12 6.633 -4.085 3.949 1.00 60.14 H new ATOM 0 HH21 ARG A 12 9.458 -2.005 3.608 1.00 63.01 H new ATOM 0 HH22 ARG A 12 8.835 -3.530 4.246 1.00 63.01 H new ATOM 237 N LYS A 13 6.219 2.855 -2.950 1.00 52.23 N ATOM 238 CA LYS A 13 6.649 2.929 -4.342 1.00 0.13 C ATOM 239 C LYS A 13 8.018 3.592 -4.453 1.00 44.03 C ATOM 240 O LYS A 13 9.019 2.929 -4.726 1.00 65.24 O ATOM 241 CB LYS A 13 5.626 3.706 -5.173 1.00 2.23 C ATOM 242 CG LYS A 13 5.971 3.779 -6.650 1.00 64.41 C ATOM 243 CD LYS A 13 4.726 3.911 -7.508 1.00 74.33 C ATOM 244 CE LYS A 13 4.260 2.559 -8.028 1.00 32.11 C ATOM 245 NZ LYS A 13 3.341 2.697 -9.191 1.00 22.24 N ATOM 0 H LYS A 13 5.800 3.714 -2.592 1.00 52.23 H new ATOM 0 HA LYS A 13 6.724 1.912 -4.728 1.00 0.13 H new ATOM 0 HB2 LYS A 13 4.648 3.238 -5.060 1.00 2.23 H new ATOM 0 HB3 LYS A 13 5.543 4.718 -4.778 1.00 2.23 H new ATOM 0 HG2 LYS A 13 6.629 4.629 -6.829 1.00 64.41 H new ATOM 0 HG3 LYS A 13 6.521 2.884 -6.941 1.00 64.41 H new ATOM 0 HD2 LYS A 13 3.929 4.372 -6.925 1.00 74.33 H new ATOM 0 HD3 LYS A 13 4.931 4.574 -8.348 1.00 74.33 H new ATOM 0 HE2 LYS A 13 5.126 1.964 -8.318 1.00 32.11 H new ATOM 0 HE3 LYS A 13 3.755 2.017 -7.228 1.00 32.11 H new ATOM 0 HZ1 LYS A 13 3.047 1.754 -9.515 1.00 22.24 H new ATOM 0 HZ2 LYS A 13 2.502 3.243 -8.908 1.00 22.24 H new ATOM 0 HZ3 LYS A 13 3.831 3.191 -9.964 1.00 22.24 H new ATOM 259 N HIS A 14 8.056 4.903 -4.239 1.00 1.14 N ATOM 260 CA HIS A 14 9.303 5.655 -4.313 1.00 24.42 C ATOM 261 C HIS A 14 10.361 5.045 -3.397 1.00 63.01 C ATOM 262 O HIS A 14 11.508 4.854 -3.801 1.00 25.23 O ATOM 263 CB HIS A 14 9.066 7.117 -3.933 1.00 71.44 C ATOM 264 CG HIS A 14 8.365 7.289 -2.621 1.00 51.02 C ATOM 265 ND1 HIS A 14 6.992 7.283 -2.495 1.00 75.42 N ATOM 266 CD2 HIS A 14 8.854 7.472 -1.373 1.00 64.32 C ATOM 267 CE1 HIS A 14 6.667 7.456 -1.226 1.00 63.52 C ATOM 268 NE2 HIS A 14 7.780 7.573 -0.524 1.00 70.32 N ATOM 0 H HIS A 14 7.237 5.467 -4.013 1.00 1.14 H new ATOM 0 HA HIS A 14 9.665 5.608 -5.340 1.00 24.42 H new ATOM 0 HB2 HIS A 14 10.025 7.634 -3.894 1.00 71.44 H new ATOM 0 HB3 HIS A 14 8.478 7.596 -4.715 1.00 71.44 H new ATOM 0 HD2 HIS A 14 9.896 7.528 -1.096 1.00 64.32 H new ATOM 0 HE1 HIS A 14 5.663 7.495 -0.830 1.00 63.52 H new ATOM 0 HE2 HIS A 14 7.833 7.715 0.485 1.00 70.32 H new ATOM 276 N ILE A 15 9.966 4.742 -2.165 1.00 41.33 N ATOM 277 CA ILE A 15 10.880 4.155 -1.193 1.00 64.25 C ATOM 278 C ILE A 15 11.451 2.835 -1.704 1.00 73.13 C ATOM 279 O ILE A 15 12.488 2.370 -1.231 1.00 64.11 O ATOM 280 CB ILE A 15 10.184 3.911 0.158 1.00 5.05 C ATOM 281 CG1 ILE A 15 11.158 3.271 1.150 1.00 4.44 C ATOM 282 CG2 ILE A 15 8.956 3.033 -0.029 1.00 10.12 C ATOM 283 CD1 ILE A 15 10.594 3.134 2.548 1.00 72.14 C ATOM 0 H ILE A 15 9.019 4.893 -1.816 1.00 41.33 H new ATOM 0 HA ILE A 15 11.691 4.869 -1.050 1.00 64.25 H new ATOM 0 HB ILE A 15 9.861 4.871 0.562 1.00 5.05 H new ATOM 0 HG12 ILE A 15 11.442 2.285 0.783 1.00 4.44 H new ATOM 0 HG13 ILE A 15 12.068 3.870 1.191 1.00 4.44 H new ATOM 0 HG21 ILE A 15 8.475 2.870 0.935 1.00 10.12 H new ATOM 0 HG22 ILE A 15 8.256 3.525 -0.705 1.00 10.12 H new ATOM 0 HG23 ILE A 15 9.255 2.074 -0.452 1.00 10.12 H new ATOM 0 HD11 ILE A 15 11.338 2.673 3.197 1.00 72.14 H new ATOM 0 HD12 ILE A 15 10.336 4.120 2.935 1.00 72.14 H new ATOM 0 HD13 ILE A 15 9.701 2.510 2.520 1.00 72.14 H new ATOM 295 N THR A 16 10.766 2.236 -2.673 1.00 53.43 N ATOM 296 CA THR A 16 11.203 0.972 -3.249 1.00 63.35 C ATOM 297 C THR A 16 11.051 0.975 -4.766 1.00 42.40 C ATOM 298 O THR A 16 11.892 1.516 -5.483 1.00 53.52 O ATOM 299 CB THR A 16 10.411 -0.214 -2.668 1.00 33.23 C ATOM 300 OG1 THR A 16 9.405 0.263 -1.768 1.00 10.22 O ATOM 301 CG2 THR A 16 11.335 -1.178 -1.939 1.00 2.55 C ATOM 0 H THR A 16 9.905 2.607 -3.075 1.00 53.43 H new ATOM 0 HA THR A 16 12.256 0.857 -2.993 1.00 63.35 H new ATOM 0 HB THR A 16 9.937 -0.745 -3.494 1.00 33.23 H new ATOM 0 HG1 THR A 16 8.565 0.392 -2.255 1.00 10.22 H new ATOM 0 HG21 THR A 16 10.752 -2.007 -1.538 1.00 2.55 H new ATOM 0 HG22 THR A 16 12.082 -1.562 -2.634 1.00 2.55 H new ATOM 0 HG23 THR A 16 11.834 -0.656 -1.122 1.00 2.55 H new TER 309 THR A 16