USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 265 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 LYS N :NH3+ 158:sc= -0.0106 (180deg=-0.347) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 30:sc= -0.527 USER MOD Single : A 5 THR OG1 : rot -159:sc= 0.881 USER MOD Single : A 6 THR OG1 : rot -43:sc= 0.167 USER MOD Single : A 8 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-5.8!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -43:sc= 0.00242 USER MOD Single : A 16 HIS : no HD1:sc= -0.0877 K(o=-0.088,f=-1.4) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 150:sc= -0.0971 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.002 -1.564 1.070 1.00 23.41 N ATOM 2 CA LYS A 1 0.556 -1.234 -0.236 1.00 1.31 C ATOM 3 C LYS A 1 1.833 -2.026 -0.499 1.00 33.03 C ATOM 4 O LYS A 1 2.902 -1.450 -0.698 1.00 5.13 O ATOM 5 CB LYS A 1 0.847 0.266 -0.324 1.00 52.22 C ATOM 6 CG LYS A 1 1.695 0.790 0.822 1.00 64.24 C ATOM 7 CD LYS A 1 2.815 1.688 0.322 1.00 74.33 C ATOM 8 CE LYS A 1 3.657 2.221 1.471 1.00 55.14 C ATOM 9 NZ LYS A 1 4.892 2.896 0.986 1.00 43.10 N ATOM 0 H1 LYS A 1 -0.618 -0.790 1.390 1.00 23.41 H new ATOM 0 H2 LYS A 1 -0.556 -2.441 0.999 1.00 23.41 H new ATOM 0 H3 LYS A 1 0.770 -1.697 1.754 1.00 23.41 H new ATOM 0 HA LYS A 1 -0.179 -1.501 -0.995 1.00 1.31 H new ATOM 0 HB2 LYS A 1 1.355 0.474 -1.266 1.00 52.22 H new ATOM 0 HB3 LYS A 1 -0.097 0.810 -0.344 1.00 52.22 H new ATOM 0 HG2 LYS A 1 1.065 1.345 1.517 1.00 64.24 H new ATOM 0 HG3 LYS A 1 2.119 -0.048 1.375 1.00 64.24 H new ATOM 0 HD2 LYS A 1 3.449 1.131 -0.367 1.00 74.33 H new ATOM 0 HD3 LYS A 1 2.392 2.522 -0.238 1.00 74.33 H new ATOM 0 HE2 LYS A 1 3.066 2.923 2.059 1.00 55.14 H new ATOM 0 HE3 LYS A 1 3.928 1.400 2.134 1.00 55.14 H new ATOM 0 HZ1 LYS A 1 5.439 3.245 1.799 1.00 43.10 H new ATOM 0 HZ2 LYS A 1 5.468 2.219 0.446 1.00 43.10 H new ATOM 0 HZ3 LYS A 1 4.633 3.696 0.374 1.00 43.10 H new ATOM 23 N TYR A 2 1.713 -3.349 -0.499 1.00 53.14 N ATOM 24 CA TYR A 2 2.858 -4.220 -0.737 1.00 74.01 C ATOM 25 C TYR A 2 2.623 -5.108 -1.956 1.00 1.53 C ATOM 26 O TYR A 2 3.528 -5.807 -2.410 1.00 53.34 O ATOM 27 CB TYR A 2 3.130 -5.086 0.494 1.00 61.32 C ATOM 28 CG TYR A 2 4.319 -6.007 0.335 1.00 3.53 C ATOM 29 CD1 TYR A 2 4.150 -7.335 -0.036 1.00 51.33 C ATOM 30 CD2 TYR A 2 5.612 -5.548 0.558 1.00 71.50 C ATOM 31 CE1 TYR A 2 5.233 -8.179 -0.182 1.00 23.53 C ATOM 32 CE2 TYR A 2 6.701 -6.386 0.414 1.00 42.45 C ATOM 33 CZ TYR A 2 6.507 -7.700 0.044 1.00 71.22 C ATOM 34 OH TYR A 2 7.589 -8.538 -0.100 1.00 3.43 O ATOM 0 H TYR A 2 0.835 -3.842 -0.337 1.00 53.14 H new ATOM 0 HA TYR A 2 3.727 -3.591 -0.930 1.00 74.01 H new ATOM 0 HB2 TYR A 2 3.295 -4.438 1.355 1.00 61.32 H new ATOM 0 HB3 TYR A 2 2.244 -5.683 0.711 1.00 61.32 H new ATOM 0 HD1 TYR A 2 3.154 -7.714 -0.213 1.00 51.33 H new ATOM 0 HD2 TYR A 2 5.768 -4.520 0.849 1.00 71.50 H new ATOM 0 HE1 TYR A 2 5.084 -9.209 -0.472 1.00 23.53 H new ATOM 0 HE2 TYR A 2 7.699 -6.014 0.590 1.00 42.45 H new ATOM 0 HH TYR A 2 7.389 -9.217 -0.777 1.00 3.43 H new ATOM 44 N GLU A 3 1.402 -5.072 -2.479 1.00 74.21 N ATOM 45 CA GLU A 3 1.047 -5.873 -3.645 1.00 24.30 C ATOM 46 C GLU A 3 2.123 -5.770 -4.723 1.00 32.52 C ATOM 47 O GLU A 3 2.962 -6.661 -4.864 1.00 53.31 O ATOM 48 CB GLU A 3 -0.301 -5.423 -4.210 1.00 73.11 C ATOM 49 CG GLU A 3 -1.493 -6.088 -3.543 1.00 14.03 C ATOM 50 CD GLU A 3 -1.651 -7.542 -3.944 1.00 51.44 C ATOM 51 OE1 GLU A 3 -1.323 -8.423 -3.122 1.00 42.42 O ATOM 52 OE2 GLU A 3 -2.102 -7.798 -5.080 1.00 72.41 O ATOM 0 H GLU A 3 0.642 -4.497 -2.114 1.00 74.21 H new ATOM 0 HA GLU A 3 0.971 -6.914 -3.330 1.00 24.30 H new ATOM 0 HB2 GLU A 3 -0.389 -4.342 -4.099 1.00 73.11 H new ATOM 0 HB3 GLU A 3 -0.327 -5.637 -5.278 1.00 73.11 H new ATOM 0 HG2 GLU A 3 -1.381 -6.024 -2.461 1.00 14.03 H new ATOM 0 HG3 GLU A 3 -2.400 -5.543 -3.803 1.00 14.03 H new ATOM 59 N ILE A 4 2.090 -4.679 -5.480 1.00 64.22 N ATOM 60 CA ILE A 4 3.062 -4.460 -6.544 1.00 52.45 C ATOM 61 C ILE A 4 3.718 -3.089 -6.416 1.00 12.02 C ATOM 62 O ILE A 4 4.799 -2.852 -6.955 1.00 62.23 O ATOM 63 CB ILE A 4 2.410 -4.576 -7.935 1.00 15.42 C ATOM 64 CG1 ILE A 4 3.484 -4.678 -9.019 1.00 51.24 C ATOM 65 CG2 ILE A 4 1.499 -3.384 -8.194 1.00 23.32 C ATOM 66 CD1 ILE A 4 2.933 -4.592 -10.426 1.00 20.45 C ATOM 0 H ILE A 4 1.402 -3.933 -5.377 1.00 64.22 H new ATOM 0 HA ILE A 4 3.822 -5.235 -6.442 1.00 52.45 H new ATOM 0 HB ILE A 4 1.806 -5.483 -7.962 1.00 15.42 H new ATOM 0 HG12 ILE A 4 4.213 -3.880 -8.873 1.00 51.24 H new ATOM 0 HG13 ILE A 4 4.017 -5.622 -8.903 1.00 51.24 H new ATOM 0 HG21 ILE A 4 1.046 -3.480 -9.181 1.00 23.32 H new ATOM 0 HG22 ILE A 4 0.716 -3.353 -7.436 1.00 23.32 H new ATOM 0 HG23 ILE A 4 2.082 -2.464 -8.151 1.00 23.32 H new ATOM 0 HD11 ILE A 4 3.751 -4.671 -11.142 1.00 20.45 H new ATOM 0 HD12 ILE A 4 2.226 -5.405 -10.590 1.00 20.45 H new ATOM 0 HD13 ILE A 4 2.425 -3.637 -10.560 1.00 20.45 H new ATOM 78 N THR A 5 3.057 -2.188 -5.695 1.00 40.14 N ATOM 79 CA THR A 5 3.575 -0.841 -5.495 1.00 4.35 C ATOM 80 C THR A 5 5.097 -0.819 -5.580 1.00 2.21 C ATOM 81 O THR A 5 5.676 -0.039 -6.337 1.00 64.11 O ATOM 82 CB THR A 5 3.141 -0.269 -4.132 1.00 13.11 C ATOM 83 OG1 THR A 5 3.792 -0.978 -3.072 1.00 64.35 O ATOM 84 CG2 THR A 5 1.632 -0.366 -3.961 1.00 2.51 C ATOM 0 H THR A 5 2.162 -2.368 -5.240 1.00 40.14 H new ATOM 0 HA THR A 5 3.160 -0.222 -6.290 1.00 4.35 H new ATOM 0 HB THR A 5 3.429 0.782 -4.096 1.00 13.11 H new ATOM 0 HG1 THR A 5 3.286 -0.862 -2.241 1.00 64.35 H new ATOM 0 HG21 THR A 5 1.349 0.044 -2.992 1.00 2.51 H new ATOM 0 HG22 THR A 5 1.139 0.199 -4.752 1.00 2.51 H new ATOM 0 HG23 THR A 5 1.326 -1.411 -4.017 1.00 2.51 H new ATOM 92 N THR A 6 5.742 -1.680 -4.799 1.00 32.22 N ATOM 93 CA THR A 6 7.197 -1.759 -4.786 1.00 30.32 C ATOM 94 C THR A 6 7.671 -3.196 -4.976 1.00 2.52 C ATOM 95 O THR A 6 8.870 -3.454 -5.086 1.00 42.50 O ATOM 96 CB THR A 6 7.778 -1.209 -3.470 1.00 12.33 C ATOM 97 OG1 THR A 6 9.169 -0.910 -3.635 1.00 75.11 O ATOM 98 CG2 THR A 6 7.600 -2.210 -2.339 1.00 20.42 C ATOM 0 H THR A 6 5.279 -2.333 -4.167 1.00 32.22 H new ATOM 0 HA THR A 6 7.554 -1.148 -5.615 1.00 30.32 H new ATOM 0 HB THR A 6 7.239 -0.297 -3.214 1.00 12.33 H new ATOM 0 HG1 THR A 6 9.602 -1.633 -4.135 1.00 75.11 H new ATOM 0 HG21 THR A 6 8.018 -1.799 -1.420 1.00 20.42 H new ATOM 0 HG22 THR A 6 6.539 -2.412 -2.196 1.00 20.42 H new ATOM 0 HG23 THR A 6 8.116 -3.137 -2.589 1.00 20.42 H new ATOM 106 N ILE A 7 6.724 -4.126 -5.014 1.00 32.32 N ATOM 107 CA ILE A 7 7.046 -5.537 -5.192 1.00 50.45 C ATOM 108 C ILE A 7 7.933 -5.747 -6.415 1.00 23.34 C ATOM 109 O ILE A 7 8.857 -6.561 -6.392 1.00 22.13 O ATOM 110 CB ILE A 7 5.773 -6.390 -5.343 1.00 71.20 C ATOM 111 CG1 ILE A 7 5.912 -7.695 -4.557 1.00 32.42 C ATOM 112 CG2 ILE A 7 5.498 -6.677 -6.812 1.00 0.23 C ATOM 113 CD1 ILE A 7 6.220 -7.488 -3.090 1.00 54.25 C ATOM 0 H ILE A 7 5.727 -3.929 -4.924 1.00 32.32 H new ATOM 0 HA ILE A 7 7.582 -5.854 -4.298 1.00 50.45 H new ATOM 0 HB ILE A 7 4.929 -5.831 -4.938 1.00 71.20 H new ATOM 0 HG12 ILE A 7 4.987 -8.265 -4.649 1.00 32.42 H new ATOM 0 HG13 ILE A 7 6.703 -8.297 -5.005 1.00 32.42 H new ATOM 0 HG21 ILE A 7 4.595 -7.281 -6.902 1.00 0.23 H new ATOM 0 HG22 ILE A 7 5.361 -5.737 -7.347 1.00 0.23 H new ATOM 0 HG23 ILE A 7 6.341 -7.219 -7.241 1.00 0.23 H new ATOM 0 HD11 ILE A 7 6.305 -8.456 -2.596 1.00 54.25 H new ATOM 0 HD12 ILE A 7 7.160 -6.945 -2.989 1.00 54.25 H new ATOM 0 HD13 ILE A 7 5.418 -6.913 -2.627 1.00 54.25 H new ATOM 125 N HIS A 8 7.648 -5.007 -7.481 1.00 74.12 N ATOM 126 CA HIS A 8 8.422 -5.111 -8.713 1.00 55.32 C ATOM 127 C HIS A 8 9.909 -4.915 -8.438 1.00 65.22 C ATOM 128 O HIS A 8 10.758 -5.420 -9.173 1.00 14.23 O ATOM 129 CB HIS A 8 7.939 -4.078 -9.732 1.00 2.52 C ATOM 130 CG HIS A 8 8.260 -2.665 -9.350 1.00 73.21 C ATOM 131 ND1 HIS A 8 8.305 -2.231 -8.042 1.00 54.22 N ATOM 132 CD2 HIS A 8 8.554 -1.587 -10.113 1.00 52.24 C ATOM 133 CE1 HIS A 8 8.611 -0.946 -8.018 1.00 13.15 C ATOM 134 NE2 HIS A 8 8.768 -0.531 -9.262 1.00 34.13 N ATOM 0 H HIS A 8 6.887 -4.329 -7.517 1.00 74.12 H new ATOM 0 HA HIS A 8 8.275 -6.110 -9.122 1.00 55.32 H new ATOM 0 HB2 HIS A 8 8.391 -4.296 -10.700 1.00 2.52 H new ATOM 0 HB3 HIS A 8 6.860 -4.177 -9.854 1.00 2.52 H new ATOM 0 HD2 HIS A 8 8.610 -1.562 -11.191 1.00 52.24 H new ATOM 0 HE1 HIS A 8 8.715 -0.338 -7.131 1.00 13.15 H new ATOM 0 HE2 HIS A 8 9.009 0.419 -9.544 1.00 34.13 H new ATOM 142 N ASN A 9 10.218 -4.179 -7.376 1.00 2.32 N ATOM 143 CA ASN A 9 11.604 -3.915 -7.005 1.00 31.52 C ATOM 144 C ASN A 9 12.198 -5.099 -6.247 1.00 2.53 C ATOM 145 O ASN A 9 13.402 -5.352 -6.315 1.00 33.34 O ATOM 146 CB ASN A 9 11.693 -2.650 -6.149 1.00 70.21 C ATOM 147 CG ASN A 9 13.097 -2.078 -6.108 1.00 32.15 C ATOM 148 OD1 ASN A 9 13.598 -1.561 -7.106 1.00 23.11 O ATOM 149 ND2 ASN A 9 13.738 -2.169 -4.948 1.00 43.23 N ATOM 0 H ASN A 9 9.528 -3.754 -6.757 1.00 2.32 H new ATOM 0 HA ASN A 9 12.178 -3.767 -7.920 1.00 31.52 H new ATOM 0 HB2 ASN A 9 11.009 -1.899 -6.543 1.00 70.21 H new ATOM 0 HB3 ASN A 9 11.366 -2.877 -5.134 1.00 70.21 H new ATOM 0 HD21 ASN A 9 14.685 -1.802 -4.859 1.00 43.23 H new ATOM 0 HD22 ASN A 9 13.283 -2.606 -4.147 1.00 43.23 H new ATOM 156 N LEU A 10 11.347 -5.820 -5.525 1.00 41.53 N ATOM 157 CA LEU A 10 11.787 -6.977 -4.754 1.00 61.12 C ATOM 158 C LEU A 10 11.599 -8.265 -5.550 1.00 2.21 C ATOM 159 O LEU A 10 12.180 -9.300 -5.222 1.00 50.22 O ATOM 160 CB LEU A 10 11.014 -7.061 -3.437 1.00 2.22 C ATOM 161 CG LEU A 10 10.461 -8.438 -3.070 1.00 34.13 C ATOM 162 CD1 LEU A 10 10.188 -8.523 -1.576 1.00 23.11 C ATOM 163 CD2 LEU A 10 9.195 -8.733 -3.862 1.00 43.30 C ATOM 0 H LEU A 10 10.348 -5.624 -5.458 1.00 41.53 H new ATOM 0 HA LEU A 10 12.849 -6.856 -4.538 1.00 61.12 H new ATOM 0 HB2 LEU A 10 11.670 -6.729 -2.632 1.00 2.22 H new ATOM 0 HB3 LEU A 10 10.182 -6.358 -3.482 1.00 2.22 H new ATOM 0 HG LEU A 10 11.209 -9.188 -3.326 1.00 34.13 H new ATOM 0 HD11 LEU A 10 9.795 -9.510 -1.334 1.00 23.11 H new ATOM 0 HD12 LEU A 10 11.115 -8.357 -1.027 1.00 23.11 H new ATOM 0 HD13 LEU A 10 9.459 -7.763 -1.296 1.00 23.11 H new ATOM 0 HD21 LEU A 10 8.815 -9.717 -3.588 1.00 43.30 H new ATOM 0 HD22 LEU A 10 8.441 -7.978 -3.638 1.00 43.30 H new ATOM 0 HD23 LEU A 10 9.420 -8.715 -4.928 1.00 43.30 H new ATOM 175 N PHE A 11 10.786 -8.193 -6.598 1.00 74.12 N ATOM 176 CA PHE A 11 10.522 -9.353 -7.442 1.00 40.21 C ATOM 177 C PHE A 11 11.819 -10.075 -7.795 1.00 2.22 C ATOM 178 O PHE A 11 12.688 -9.519 -8.467 1.00 25.15 O ATOM 179 CB PHE A 11 9.799 -8.926 -8.721 1.00 51.40 C ATOM 180 CG PHE A 11 8.305 -9.060 -8.638 1.00 42.34 C ATOM 181 CD1 PHE A 11 7.721 -9.875 -7.682 1.00 4.41 C ATOM 182 CD2 PHE A 11 7.485 -8.371 -9.518 1.00 31.33 C ATOM 183 CE1 PHE A 11 6.347 -10.000 -7.603 1.00 1.01 C ATOM 184 CE2 PHE A 11 6.110 -8.492 -9.443 1.00 62.52 C ATOM 185 CZ PHE A 11 5.541 -9.309 -8.485 1.00 54.35 C ATOM 0 H PHE A 11 10.298 -7.344 -6.884 1.00 74.12 H new ATOM 0 HA PHE A 11 9.885 -10.039 -6.884 1.00 40.21 H new ATOM 0 HB2 PHE A 11 10.051 -7.889 -8.942 1.00 51.40 H new ATOM 0 HB3 PHE A 11 10.164 -9.528 -9.553 1.00 51.40 H new ATOM 0 HD1 PHE A 11 8.347 -10.419 -6.990 1.00 4.41 H new ATOM 0 HD2 PHE A 11 7.925 -7.733 -10.270 1.00 31.33 H new ATOM 0 HE1 PHE A 11 5.904 -10.638 -6.852 1.00 1.01 H new ATOM 0 HE2 PHE A 11 5.481 -7.948 -10.133 1.00 62.52 H new ATOM 0 HZ PHE A 11 4.467 -9.407 -8.426 1.00 54.35 H new ATOM 195 N ARG A 12 11.942 -11.316 -7.336 1.00 71.23 N ATOM 196 CA ARG A 12 13.133 -12.114 -7.601 1.00 72.23 C ATOM 197 C ARG A 12 13.345 -12.292 -9.102 1.00 21.42 C ATOM 198 O ARG A 12 14.342 -11.831 -9.658 1.00 53.32 O ATOM 199 CB ARG A 12 13.017 -13.482 -6.926 1.00 11.11 C ATOM 200 CG ARG A 12 13.749 -14.590 -7.665 1.00 22.13 C ATOM 201 CD ARG A 12 15.220 -14.256 -7.854 1.00 44.31 C ATOM 202 NE ARG A 12 16.092 -15.265 -7.259 1.00 2.10 N ATOM 203 CZ ARG A 12 17.419 -15.210 -7.305 1.00 54.03 C ATOM 204 NH1 ARG A 12 18.023 -14.200 -7.916 1.00 13.34 N ATOM 205 NH2 ARG A 12 18.144 -16.167 -6.740 1.00 53.30 N ATOM 0 H ARG A 12 11.232 -11.791 -6.779 1.00 71.23 H new ATOM 0 HA ARG A 12 13.993 -11.585 -7.190 1.00 72.23 H new ATOM 0 HB2 ARG A 12 13.410 -13.412 -5.912 1.00 11.11 H new ATOM 0 HB3 ARG A 12 11.963 -13.748 -6.841 1.00 11.11 H new ATOM 0 HG2 ARG A 12 13.655 -15.523 -7.109 1.00 22.13 H new ATOM 0 HG3 ARG A 12 13.283 -14.750 -8.637 1.00 22.13 H new ATOM 0 HD2 ARG A 12 15.438 -14.171 -8.919 1.00 44.31 H new ATOM 0 HD3 ARG A 12 15.431 -13.285 -7.406 1.00 44.31 H new ATOM 0 HE ARG A 12 15.659 -16.056 -6.782 1.00 2.10 H new ATOM 0 HH11 ARG A 12 17.469 -13.463 -8.352 1.00 13.34 H new ATOM 0 HH12 ARG A 12 19.042 -14.160 -7.950 1.00 13.34 H new ATOM 0 HH21 ARG A 12 17.683 -16.946 -6.270 1.00 53.30 H new ATOM 0 HH22 ARG A 12 19.162 -16.124 -6.776 1.00 53.30 H new ATOM 219 N LYS A 13 12.402 -12.966 -9.752 1.00 12.53 N ATOM 220 CA LYS A 13 12.484 -13.205 -11.188 1.00 34.03 C ATOM 221 C LYS A 13 11.752 -12.114 -11.964 1.00 21.43 C ATOM 222 O LYS A 13 12.334 -11.083 -12.302 1.00 54.41 O ATOM 223 CB LYS A 13 11.893 -14.574 -11.532 1.00 33.23 C ATOM 224 CG LYS A 13 11.791 -14.835 -13.025 1.00 21.15 C ATOM 225 CD LYS A 13 12.960 -14.224 -13.778 1.00 42.53 C ATOM 226 CE LYS A 13 13.228 -14.958 -15.083 1.00 74.11 C ATOM 227 NZ LYS A 13 14.357 -15.920 -14.957 1.00 4.14 N ATOM 0 H LYS A 13 11.572 -13.357 -9.307 1.00 12.53 H new ATOM 0 HA LYS A 13 13.535 -13.187 -11.475 1.00 34.03 H new ATOM 0 HB2 LYS A 13 12.508 -15.351 -11.077 1.00 33.23 H new ATOM 0 HB3 LYS A 13 10.900 -14.653 -11.089 1.00 33.23 H new ATOM 0 HG2 LYS A 13 11.762 -15.909 -13.206 1.00 21.15 H new ATOM 0 HG3 LYS A 13 10.856 -14.422 -13.405 1.00 21.15 H new ATOM 0 HD2 LYS A 13 12.751 -13.175 -13.986 1.00 42.53 H new ATOM 0 HD3 LYS A 13 13.852 -14.254 -13.153 1.00 42.53 H new ATOM 0 HE2 LYS A 13 12.329 -15.492 -15.391 1.00 74.11 H new ATOM 0 HE3 LYS A 13 13.453 -14.235 -15.867 1.00 74.11 H new ATOM 0 HZ1 LYS A 13 14.508 -16.400 -15.867 1.00 4.14 H new ATOM 0 HZ2 LYS A 13 15.221 -15.408 -14.688 1.00 4.14 H new ATOM 0 HZ3 LYS A 13 14.132 -16.626 -14.227 1.00 4.14 H new ATOM 241 N LEU A 14 10.474 -12.348 -12.242 1.00 23.25 N ATOM 242 CA LEU A 14 9.662 -11.385 -12.977 1.00 4.54 C ATOM 243 C LEU A 14 8.466 -10.933 -12.145 1.00 23.34 C ATOM 244 O LEU A 14 8.521 -9.909 -11.463 1.00 33.24 O ATOM 245 CB LEU A 14 9.181 -11.994 -14.294 1.00 53.24 C ATOM 246 CG LEU A 14 8.050 -11.248 -15.005 1.00 24.50 C ATOM 247 CD1 LEU A 14 8.534 -10.686 -16.333 1.00 34.51 C ATOM 248 CD2 LEU A 14 6.856 -12.167 -15.216 1.00 34.15 C ATOM 0 H LEU A 14 9.978 -13.197 -11.969 1.00 23.25 H new ATOM 0 HA LEU A 14 10.281 -10.514 -13.192 1.00 4.54 H new ATOM 0 HB2 LEU A 14 10.031 -12.058 -14.974 1.00 53.24 H new ATOM 0 HB3 LEU A 14 8.851 -13.014 -14.100 1.00 53.24 H new ATOM 0 HG LEU A 14 7.736 -10.416 -14.375 1.00 24.50 H new ATOM 0 HD11 LEU A 14 7.716 -10.159 -16.825 1.00 34.51 H new ATOM 0 HD12 LEU A 14 9.358 -9.994 -16.157 1.00 34.51 H new ATOM 0 HD13 LEU A 14 8.875 -11.502 -16.971 1.00 34.51 H new ATOM 0 HD21 LEU A 14 6.061 -11.620 -15.723 1.00 34.15 H new ATOM 0 HD22 LEU A 14 7.156 -13.019 -15.826 1.00 34.15 H new ATOM 0 HD23 LEU A 14 6.494 -12.521 -14.251 1.00 34.15 H new ATOM 260 N THR A 15 7.386 -11.706 -12.203 1.00 52.33 N ATOM 261 CA THR A 15 6.177 -11.387 -11.455 1.00 14.40 C ATOM 262 C THR A 15 5.708 -12.581 -10.632 1.00 21.11 C ATOM 263 O THR A 15 5.699 -12.535 -9.401 1.00 51.33 O ATOM 264 CB THR A 15 5.037 -10.944 -12.392 1.00 35.24 C ATOM 265 OG1 THR A 15 5.245 -9.591 -12.812 1.00 31.31 O ATOM 266 CG2 THR A 15 3.688 -11.063 -11.697 1.00 5.22 C ATOM 0 H THR A 15 7.324 -12.558 -12.761 1.00 52.33 H new ATOM 0 HA THR A 15 6.428 -10.564 -10.786 1.00 14.40 H new ATOM 0 HB THR A 15 5.038 -11.598 -13.264 1.00 35.24 H new ATOM 0 HG1 THR A 15 5.535 -9.052 -12.047 1.00 31.31 H new ATOM 0 HG21 THR A 15 2.899 -10.745 -12.378 1.00 5.22 H new ATOM 0 HG22 THR A 15 3.519 -12.100 -11.405 1.00 5.22 H new ATOM 0 HG23 THR A 15 3.679 -10.430 -10.810 1.00 5.22 H new ATOM 274 N HIS A 16 5.320 -13.651 -11.318 1.00 70.33 N ATOM 275 CA HIS A 16 4.851 -14.860 -10.650 1.00 1.25 C ATOM 276 C HIS A 16 5.588 -16.090 -11.171 1.00 11.21 C ATOM 277 O HIS A 16 5.216 -17.223 -10.867 1.00 32.32 O ATOM 278 CB HIS A 16 3.345 -15.029 -10.853 1.00 1.25 C ATOM 279 CG HIS A 16 2.886 -14.694 -12.238 1.00 63.24 C ATOM 280 ND1 HIS A 16 3.600 -15.031 -13.369 1.00 72.13 N ATOM 281 CD2 HIS A 16 1.778 -14.050 -12.673 1.00 33.43 C ATOM 282 CE1 HIS A 16 2.951 -14.607 -14.439 1.00 72.51 C ATOM 283 NE2 HIS A 16 1.841 -14.009 -14.044 1.00 24.32 N ATOM 0 H HIS A 16 5.321 -13.706 -12.337 1.00 70.33 H new ATOM 0 HA HIS A 16 5.057 -14.759 -9.584 1.00 1.25 H new ATOM 0 HB2 HIS A 16 3.070 -16.059 -10.627 1.00 1.25 H new ATOM 0 HB3 HIS A 16 2.817 -14.395 -10.141 1.00 1.25 H new ATOM 0 HD2 HIS A 16 0.990 -13.644 -12.056 1.00 33.43 H new ATOM 0 HE1 HIS A 16 3.273 -14.729 -15.463 1.00 72.51 H new ATOM 0 HE2 HIS A 16 1.145 -13.586 -14.657 1.00 24.32 H new ATOM 291 N ARG A 17 6.634 -15.858 -11.958 1.00 35.02 N ATOM 292 CA ARG A 17 7.421 -16.947 -12.523 1.00 32.22 C ATOM 293 C ARG A 17 7.715 -18.009 -11.468 1.00 23.53 C ATOM 294 O ARG A 17 7.077 -19.063 -11.437 1.00 2.45 O ATOM 295 CB ARG A 17 8.731 -16.411 -13.101 1.00 45.34 C ATOM 296 CG ARG A 17 9.531 -17.452 -13.867 1.00 74.33 C ATOM 297 CD ARG A 17 9.474 -17.206 -15.367 1.00 2.12 C ATOM 298 NE ARG A 17 9.279 -18.443 -16.118 1.00 34.02 N ATOM 299 CZ ARG A 17 10.241 -19.334 -16.329 1.00 75.41 C ATOM 300 NH1 ARG A 17 11.458 -19.127 -15.848 1.00 45.10 N ATOM 301 NH2 ARG A 17 9.985 -20.437 -17.022 1.00 52.44 N ATOM 0 H ARG A 17 6.956 -14.926 -12.218 1.00 35.02 H new ATOM 0 HA ARG A 17 6.840 -17.405 -13.323 1.00 32.22 H new ATOM 0 HB2 ARG A 17 8.510 -15.575 -13.764 1.00 45.34 H new ATOM 0 HB3 ARG A 17 9.344 -16.020 -12.289 1.00 45.34 H new ATOM 0 HG2 ARG A 17 10.568 -17.433 -13.533 1.00 74.33 H new ATOM 0 HG3 ARG A 17 9.143 -18.446 -13.645 1.00 74.33 H new ATOM 0 HD2 ARG A 17 8.661 -16.515 -15.590 1.00 2.12 H new ATOM 0 HD3 ARG A 17 10.398 -16.727 -15.691 1.00 2.12 H new ATOM 0 HE ARG A 17 8.353 -18.633 -16.502 1.00 34.02 H new ATOM 0 HH11 ARG A 17 11.658 -18.281 -15.314 1.00 45.10 H new ATOM 0 HH12 ARG A 17 12.195 -19.813 -16.012 1.00 45.10 H new ATOM 0 HH21 ARG A 17 9.049 -20.601 -17.393 1.00 52.44 H new ATOM 0 HH22 ARG A 17 10.724 -21.121 -17.184 1.00 52.44 H new ATOM 315 N LEU A 18 8.685 -17.726 -10.606 1.00 24.45 N ATOM 316 CA LEU A 18 9.065 -18.657 -9.549 1.00 24.34 C ATOM 317 C LEU A 18 9.064 -17.967 -8.189 1.00 5.15 C ATOM 318 O LEU A 18 10.078 -17.946 -7.490 1.00 64.23 O ATOM 319 CB LEU A 18 10.448 -19.246 -9.833 1.00 62.24 C ATOM 320 CG LEU A 18 11.603 -18.246 -9.898 1.00 62.30 C ATOM 321 CD1 LEU A 18 12.866 -18.850 -9.304 1.00 20.24 C ATOM 322 CD2 LEU A 18 11.846 -17.804 -11.334 1.00 1.03 C ATOM 0 H LEU A 18 9.223 -16.859 -10.618 1.00 24.45 H new ATOM 0 HA LEU A 18 8.331 -19.463 -9.528 1.00 24.34 H new ATOM 0 HB2 LEU A 18 10.673 -19.981 -9.060 1.00 62.24 H new ATOM 0 HB3 LEU A 18 10.405 -19.783 -10.781 1.00 62.24 H new ATOM 0 HG LEU A 18 11.332 -17.369 -9.310 1.00 62.30 H new ATOM 0 HD11 LEU A 18 13.677 -18.124 -9.359 1.00 20.24 H new ATOM 0 HD12 LEU A 18 12.687 -19.116 -8.262 1.00 20.24 H new ATOM 0 HD13 LEU A 18 13.140 -19.744 -9.865 1.00 20.24 H new ATOM 0 HD21 LEU A 18 12.671 -17.093 -11.361 1.00 1.03 H new ATOM 0 HD22 LEU A 18 12.095 -18.672 -11.945 1.00 1.03 H new ATOM 0 HD23 LEU A 18 10.946 -17.331 -11.726 1.00 1.03 H new ATOM 334 N PHE A 19 7.919 -17.404 -7.817 1.00 63.22 N ATOM 335 CA PHE A 19 7.786 -16.714 -6.540 1.00 14.23 C ATOM 336 C PHE A 19 7.046 -17.583 -5.527 1.00 0.34 C ATOM 337 O PHE A 19 6.749 -17.143 -4.416 1.00 32.23 O ATOM 338 CB PHE A 19 7.046 -15.388 -6.728 1.00 12.45 C ATOM 339 CG PHE A 19 7.705 -14.468 -7.715 1.00 42.01 C ATOM 340 CD1 PHE A 19 8.457 -13.388 -7.281 1.00 52.13 C ATOM 341 CD2 PHE A 19 7.573 -14.683 -9.077 1.00 60.45 C ATOM 342 CE1 PHE A 19 9.065 -12.540 -8.187 1.00 43.14 C ATOM 343 CE2 PHE A 19 8.179 -13.839 -9.988 1.00 65.02 C ATOM 344 CZ PHE A 19 8.925 -12.765 -9.543 1.00 24.32 C ATOM 0 H PHE A 19 7.070 -17.412 -8.382 1.00 63.22 H new ATOM 0 HA PHE A 19 8.787 -16.513 -6.158 1.00 14.23 H new ATOM 0 HB2 PHE A 19 6.028 -15.593 -7.059 1.00 12.45 H new ATOM 0 HB3 PHE A 19 6.973 -14.882 -5.765 1.00 12.45 H new ATOM 0 HD1 PHE A 19 8.569 -13.207 -6.222 1.00 52.13 H new ATOM 0 HD2 PHE A 19 6.990 -15.520 -9.431 1.00 60.45 H new ATOM 0 HE1 PHE A 19 9.649 -11.702 -7.836 1.00 43.14 H new ATOM 0 HE2 PHE A 19 8.069 -14.019 -11.047 1.00 65.02 H new ATOM 0 HZ PHE A 19 9.398 -12.103 -10.253 1.00 24.32 H new ATOM 354 N ARG A 20 6.752 -18.818 -5.919 1.00 14.11 N ATOM 355 CA ARG A 20 6.045 -19.748 -5.047 1.00 22.43 C ATOM 356 C ARG A 20 6.779 -21.084 -4.969 1.00 1.05 C ATOM 357 O ARG A 20 6.182 -22.115 -4.658 1.00 55.42 O ATOM 358 CB ARG A 20 4.617 -19.968 -5.549 1.00 41.24 C ATOM 359 CG ARG A 20 4.545 -20.696 -6.882 1.00 4.23 C ATOM 360 CD ARG A 20 3.937 -19.818 -7.964 1.00 74.10 C ATOM 361 NE ARG A 20 3.185 -20.599 -8.943 1.00 40.42 N ATOM 362 CZ ARG A 20 2.480 -20.057 -9.930 1.00 11.30 C ATOM 363 NH1 ARG A 20 2.431 -18.739 -10.068 1.00 54.00 N ATOM 364 NH2 ARG A 20 1.822 -20.834 -10.782 1.00 5.55 N ATOM 0 H ARG A 20 6.992 -19.198 -6.835 1.00 14.11 H new ATOM 0 HA ARG A 20 6.008 -19.313 -4.048 1.00 22.43 H new ATOM 0 HB2 ARG A 20 4.062 -20.538 -4.803 1.00 41.24 H new ATOM 0 HB3 ARG A 20 4.122 -19.002 -5.645 1.00 41.24 H new ATOM 0 HG2 ARG A 20 5.546 -21.006 -7.183 1.00 4.23 H new ATOM 0 HG3 ARG A 20 3.950 -21.603 -6.771 1.00 4.23 H new ATOM 0 HD2 ARG A 20 3.278 -19.081 -7.505 1.00 74.10 H new ATOM 0 HD3 ARG A 20 4.729 -19.266 -8.471 1.00 74.10 H new ATOM 0 HE ARG A 20 3.202 -21.616 -8.865 1.00 40.42 H new ATOM 0 HH11 ARG A 20 2.935 -18.139 -9.415 1.00 54.00 H new ATOM 0 HH12 ARG A 20 1.889 -18.325 -10.827 1.00 54.00 H new ATOM 0 HH21 ARG A 20 1.857 -21.848 -10.679 1.00 5.55 H new ATOM 0 HH22 ARG A 20 1.281 -20.417 -11.539 1.00 5.55 H new ATOM 378 N ARG A 21 8.077 -21.058 -5.253 1.00 1.54 N ATOM 379 CA ARG A 21 8.892 -22.266 -5.216 1.00 51.12 C ATOM 380 C ARG A 21 9.725 -22.321 -3.939 1.00 62.51 C ATOM 381 O ARG A 21 9.804 -23.359 -3.282 1.00 52.33 O ATOM 382 CB ARG A 21 9.809 -22.325 -6.439 1.00 70.32 C ATOM 383 CG ARG A 21 9.060 -22.346 -7.762 1.00 10.33 C ATOM 384 CD ARG A 21 10.015 -22.441 -8.941 1.00 71.13 C ATOM 385 NE ARG A 21 10.144 -23.811 -9.432 1.00 1.35 N ATOM 386 CZ ARG A 21 10.763 -24.131 -10.562 1.00 62.22 C ATOM 387 NH1 ARG A 21 11.307 -23.185 -11.315 1.00 62.22 N ATOM 388 NH2 ARG A 21 10.840 -25.400 -10.942 1.00 35.55 N ATOM 0 H ARG A 21 8.587 -20.213 -5.511 1.00 1.54 H new ATOM 0 HA ARG A 21 8.223 -23.126 -5.230 1.00 51.12 H new ATOM 0 HB2 ARG A 21 10.477 -21.464 -6.423 1.00 70.32 H new ATOM 0 HB3 ARG A 21 10.434 -23.215 -6.371 1.00 70.32 H new ATOM 0 HG2 ARG A 21 8.373 -23.192 -7.779 1.00 10.33 H new ATOM 0 HG3 ARG A 21 8.456 -21.444 -7.854 1.00 10.33 H new ATOM 0 HD2 ARG A 21 9.661 -21.799 -9.747 1.00 71.13 H new ATOM 0 HD3 ARG A 21 10.995 -22.068 -8.644 1.00 71.13 H new ATOM 0 HE ARG A 21 9.736 -24.563 -8.876 1.00 1.35 H new ATOM 0 HH11 ARG A 21 11.251 -22.208 -11.027 1.00 62.22 H new ATOM 0 HH12 ARG A 21 11.782 -23.434 -12.183 1.00 62.22 H new ATOM 0 HH21 ARG A 21 10.423 -26.131 -10.366 1.00 35.55 H new ATOM 0 HH22 ARG A 21 11.316 -25.644 -11.810 1.00 35.55 H new ATOM 402 N ASN A 22 10.346 -21.198 -3.594 1.00 50.14 N ATOM 403 CA ASN A 22 11.174 -21.119 -2.397 1.00 24.03 C ATOM 404 C ASN A 22 10.643 -20.059 -1.437 1.00 2.13 C ATOM 405 O ASN A 22 10.863 -20.134 -0.228 1.00 24.53 O ATOM 406 CB ASN A 22 12.623 -20.802 -2.773 1.00 61.04 C ATOM 407 CG ASN A 22 13.474 -22.051 -2.901 1.00 11.11 C ATOM 408 OD1 ASN A 22 13.030 -23.066 -3.437 1.00 75.03 O ATOM 409 ND2 ASN A 22 14.704 -21.981 -2.407 1.00 24.44 N ATOM 0 H ASN A 22 10.291 -20.330 -4.127 1.00 50.14 H new ATOM 0 HA ASN A 22 11.139 -22.087 -1.897 1.00 24.03 H new ATOM 0 HB2 ASN A 22 12.640 -20.256 -3.716 1.00 61.04 H new ATOM 0 HB3 ASN A 22 13.056 -20.146 -2.018 1.00 61.04 H new ATOM 0 HD21 ASN A 22 15.323 -22.790 -2.463 1.00 24.44 H new ATOM 0 HD22 ASN A 22 15.030 -21.118 -1.971 1.00 24.44 H new ATOM 416 N PHE A 23 9.942 -19.071 -1.984 1.00 30.44 N ATOM 417 CA PHE A 23 9.379 -17.995 -1.176 1.00 62.24 C ATOM 418 C PHE A 23 7.860 -18.114 -1.095 1.00 21.03 C ATOM 419 O PHE A 23 7.172 -18.137 -2.115 1.00 4.45 O ATOM 420 CB PHE A 23 9.765 -16.635 -1.761 1.00 71.03 C ATOM 421 CG PHE A 23 10.590 -16.733 -3.013 1.00 1.25 C ATOM 422 CD1 PHE A 23 10.204 -16.070 -4.167 1.00 32.54 C ATOM 423 CD2 PHE A 23 11.752 -17.488 -3.035 1.00 12.43 C ATOM 424 CE1 PHE A 23 10.961 -16.158 -5.320 1.00 21.04 C ATOM 425 CE2 PHE A 23 12.513 -17.579 -4.185 1.00 3.54 C ATOM 426 CZ PHE A 23 12.117 -16.914 -5.329 1.00 12.03 C ATOM 0 H PHE A 23 9.750 -18.993 -2.983 1.00 30.44 H new ATOM 0 HA PHE A 23 9.787 -18.079 -0.169 1.00 62.24 H new ATOM 0 HB2 PHE A 23 8.858 -16.070 -1.977 1.00 71.03 H new ATOM 0 HB3 PHE A 23 10.321 -16.071 -1.012 1.00 71.03 H new ATOM 0 HD1 PHE A 23 9.301 -15.478 -4.165 1.00 32.54 H new ATOM 0 HD2 PHE A 23 12.066 -18.011 -2.144 1.00 12.43 H new ATOM 0 HE1 PHE A 23 10.649 -15.636 -6.213 1.00 21.04 H new ATOM 0 HE2 PHE A 23 13.417 -18.170 -4.189 1.00 3.54 H new ATOM 0 HZ PHE A 23 12.710 -16.985 -6.229 1.00 12.03 H new ATOM 436 N GLY A 24 7.343 -18.190 0.128 1.00 22.31 N ATOM 437 CA GLY A 24 5.910 -18.307 0.321 1.00 14.34 C ATOM 438 C GLY A 24 5.129 -17.309 -0.511 1.00 4.52 C ATOM 439 O GLY A 24 4.791 -16.224 -0.036 1.00 72.11 O ATOM 0 H GLY A 24 7.891 -18.173 0.988 1.00 22.31 H new ATOM 0 HA2 GLY A 24 5.593 -19.317 0.063 1.00 14.34 H new ATOM 0 HA3 GLY A 24 5.675 -18.159 1.375 1.00 14.34 H new ATOM 443 N TYR A 25 4.845 -17.673 -1.756 1.00 34.51 N ATOM 444 CA TYR A 25 4.103 -16.800 -2.658 1.00 20.14 C ATOM 445 C TYR A 25 3.445 -15.657 -1.891 1.00 4.04 C ATOM 446 O TYR A 25 2.277 -15.739 -1.511 1.00 13.51 O ATOM 447 CB TYR A 25 3.041 -17.598 -3.415 1.00 73.24 C ATOM 448 CG TYR A 25 2.501 -16.884 -4.634 1.00 2.22 C ATOM 449 CD1 TYR A 25 3.350 -16.193 -5.491 1.00 35.23 C ATOM 450 CD2 TYR A 25 1.143 -16.898 -4.928 1.00 24.23 C ATOM 451 CE1 TYR A 25 2.861 -15.538 -6.605 1.00 21.32 C ATOM 452 CE2 TYR A 25 0.646 -16.247 -6.040 1.00 64.52 C ATOM 453 CZ TYR A 25 1.509 -15.569 -6.876 1.00 0.25 C ATOM 454 OH TYR A 25 1.018 -14.918 -7.984 1.00 34.10 O ATOM 0 H TYR A 25 5.117 -18.567 -2.164 1.00 34.51 H new ATOM 0 HA TYR A 25 4.808 -16.376 -3.373 1.00 20.14 H new ATOM 0 HB2 TYR A 25 3.467 -18.553 -3.723 1.00 73.24 H new ATOM 0 HB3 TYR A 25 2.215 -17.820 -2.739 1.00 73.24 H new ATOM 0 HD1 TYR A 25 4.409 -16.168 -5.283 1.00 35.23 H new ATOM 0 HD2 TYR A 25 0.464 -17.427 -4.276 1.00 24.23 H new ATOM 0 HE1 TYR A 25 3.534 -15.005 -7.260 1.00 21.32 H new ATOM 0 HE2 TYR A 25 -0.412 -16.269 -6.254 1.00 64.52 H new ATOM 0 HH TYR A 25 0.047 -15.039 -8.031 1.00 34.10 H new ATOM 464 N THR A 26 4.205 -14.589 -1.666 1.00 23.41 N ATOM 465 CA THR A 26 3.699 -13.429 -0.944 1.00 52.13 C ATOM 466 C THR A 26 2.609 -12.720 -1.740 1.00 13.35 C ATOM 467 O THR A 26 1.781 -12.003 -1.175 1.00 51.13 O ATOM 468 CB THR A 26 4.825 -12.426 -0.632 1.00 24.03 C ATOM 469 OG1 THR A 26 4.294 -11.293 0.064 1.00 33.34 O ATOM 470 CG2 THR A 26 5.511 -11.966 -1.910 1.00 34.43 C ATOM 0 H THR A 26 5.174 -14.504 -1.974 1.00 23.41 H new ATOM 0 HA THR A 26 3.281 -13.797 -0.007 1.00 52.13 H new ATOM 0 HB THR A 26 5.561 -12.926 -0.003 1.00 24.03 H new ATOM 0 HG1 THR A 26 4.980 -10.923 0.658 1.00 33.34 H new ATOM 0 HG21 THR A 26 6.302 -11.258 -1.664 1.00 34.43 H new ATOM 0 HG22 THR A 26 5.941 -12.827 -2.422 1.00 34.43 H new ATOM 0 HG23 THR A 26 4.782 -11.483 -2.561 1.00 34.43 H new ATOM 478 N LEU A 27 2.613 -12.924 -3.052 1.00 52.11 N ATOM 479 CA LEU A 27 1.623 -12.304 -3.926 1.00 13.00 C ATOM 480 C LEU A 27 0.293 -13.048 -3.856 1.00 11.20 C ATOM 481 O LEU A 27 -0.716 -12.587 -4.389 1.00 54.41 O ATOM 482 CB LEU A 27 2.131 -12.279 -5.369 1.00 30.35 C ATOM 483 CG LEU A 27 3.618 -11.973 -5.551 1.00 71.21 C ATOM 484 CD1 LEU A 27 4.097 -12.447 -6.915 1.00 11.24 C ATOM 485 CD2 LEU A 27 3.881 -10.484 -5.379 1.00 30.20 C ATOM 0 H LEU A 27 3.291 -13.514 -3.535 1.00 52.11 H new ATOM 0 HA LEU A 27 1.465 -11.281 -3.586 1.00 13.00 H new ATOM 0 HB2 LEU A 27 1.921 -13.247 -5.824 1.00 30.35 H new ATOM 0 HB3 LEU A 27 1.557 -11.536 -5.922 1.00 30.35 H new ATOM 0 HG LEU A 27 4.177 -12.511 -4.785 1.00 71.21 H new ATOM 0 HD11 LEU A 27 5.157 -12.221 -7.027 1.00 11.24 H new ATOM 0 HD12 LEU A 27 3.944 -13.523 -7.001 1.00 11.24 H new ATOM 0 HD13 LEU A 27 3.533 -11.937 -7.696 1.00 11.24 H new ATOM 0 HD21 LEU A 27 4.944 -10.285 -5.512 1.00 30.20 H new ATOM 0 HD22 LEU A 27 3.311 -9.926 -6.122 1.00 30.20 H new ATOM 0 HD23 LEU A 27 3.576 -10.174 -4.380 1.00 30.20 H new ATOM 497 N ARG A 28 0.299 -14.200 -3.193 1.00 44.24 N ATOM 498 CA ARG A 28 -0.907 -15.007 -3.053 1.00 25.04 C ATOM 499 C ARG A 28 -2.061 -14.169 -2.511 1.00 31.55 C ATOM 500 O ARG A 28 -3.175 -14.666 -2.341 1.00 41.03 O ATOM 501 CB ARG A 28 -0.645 -16.195 -2.125 1.00 71.33 C ATOM 502 CG ARG A 28 -0.516 -15.808 -0.661 1.00 73.51 C ATOM 503 CD ARG A 28 -0.031 -16.976 0.183 1.00 22.51 C ATOM 504 NE ARG A 28 -1.030 -17.397 1.162 1.00 61.03 N ATOM 505 CZ ARG A 28 -1.309 -16.714 2.266 1.00 34.45 C ATOM 506 NH1 ARG A 28 -0.669 -15.584 2.531 1.00 24.33 N ATOM 507 NH2 ARG A 28 -2.232 -17.162 3.109 1.00 40.33 N ATOM 0 H ARG A 28 1.125 -14.595 -2.745 1.00 44.24 H new ATOM 0 HA ARG A 28 -1.183 -15.379 -4.040 1.00 25.04 H new ATOM 0 HB2 ARG A 28 -1.457 -16.914 -2.232 1.00 71.33 H new ATOM 0 HB3 ARG A 28 0.269 -16.697 -2.441 1.00 71.33 H new ATOM 0 HG2 ARG A 28 0.179 -14.974 -0.564 1.00 73.51 H new ATOM 0 HG3 ARG A 28 -1.481 -15.464 -0.288 1.00 73.51 H new ATOM 0 HD2 ARG A 28 0.215 -17.815 -0.467 1.00 22.51 H new ATOM 0 HD3 ARG A 28 0.886 -16.693 0.700 1.00 22.51 H new ATOM 0 HE ARG A 28 -1.541 -18.263 0.988 1.00 61.03 H new ATOM 0 HH11 ARG A 28 0.040 -15.236 1.886 1.00 24.33 H new ATOM 0 HH12 ARG A 28 -0.886 -15.062 3.380 1.00 24.33 H new ATOM 0 HH21 ARG A 28 -2.727 -18.031 2.909 1.00 40.33 H new ATOM 0 HH22 ARG A 28 -2.446 -16.637 3.957 1.00 40.33 H new TER 521 ARG A 28