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+ 171:sc= -0.0107 (180deg=-0.0921) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-5.8!) USER MOD Single : A 9 ASN : amide:sc= 0.123 X(o=0.12,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -23:sc= 1.24 USER MOD Single : A 16 HIS : no HD1:sc= -0.223 K(o=-0.22,f=-1.7!) USER MOD Single : A 22 ASN : amide:sc= -0.0155 K(o=-0.015,f=-3.3!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.518 -0.362 0.458 1.00 14.23 N ATOM 2 CA LYS A 1 2.307 -0.255 -0.763 1.00 23.23 C ATOM 3 C LYS A 1 3.288 -1.417 -0.879 1.00 65.23 C ATOM 4 O LYS A 1 4.440 -1.233 -1.274 1.00 2.44 O ATOM 5 CB LYS A 1 3.068 1.073 -0.789 1.00 35.34 C ATOM 6 CG LYS A 1 2.172 2.282 -0.997 1.00 5.00 C ATOM 7 CD LYS A 1 2.799 3.281 -1.956 1.00 75.51 C ATOM 8 CE LYS A 1 2.000 4.573 -2.015 1.00 14.54 C ATOM 9 NZ LYS A 1 2.329 5.375 -3.226 1.00 21.32 N ATOM 0 H1 LYS A 1 0.969 0.511 0.594 1.00 14.23 H new ATOM 0 H2 LYS A 1 0.869 -1.171 0.382 1.00 14.23 H new ATOM 0 H3 LYS A 1 2.152 -0.502 1.270 1.00 14.23 H new ATOM 0 HA LYS A 1 1.624 -0.292 -1.612 1.00 23.23 H new ATOM 0 HB2 LYS A 1 3.610 1.190 0.149 1.00 35.34 H new ATOM 0 HB3 LYS A 1 3.812 1.041 -1.585 1.00 35.34 H new ATOM 0 HG2 LYS A 1 1.207 1.958 -1.387 1.00 5.00 H new ATOM 0 HG3 LYS A 1 1.983 2.765 -0.039 1.00 5.00 H new ATOM 0 HD2 LYS A 1 3.820 3.497 -1.642 1.00 75.51 H new ATOM 0 HD3 LYS A 1 2.858 2.843 -2.952 1.00 75.51 H new ATOM 0 HE2 LYS A 1 0.935 4.342 -2.011 1.00 14.54 H new ATOM 0 HE3 LYS A 1 2.201 5.165 -1.122 1.00 14.54 H new ATOM 0 HZ1 LYS A 1 1.763 6.248 -3.229 1.00 21.32 H new ATOM 0 HZ2 LYS A 1 3.340 5.618 -3.217 1.00 21.32 H new ATOM 0 HZ3 LYS A 1 2.114 4.820 -4.079 1.00 21.32 H new ATOM 23 N TYR A 2 2.825 -2.614 -0.535 1.00 51.44 N ATOM 24 CA TYR A 2 3.662 -3.805 -0.601 1.00 23.43 C ATOM 25 C TYR A 2 3.099 -4.813 -1.598 1.00 40.03 C ATOM 26 O TYR A 2 3.832 -5.636 -2.145 1.00 73.52 O ATOM 27 CB TYR A 2 3.778 -4.450 0.782 1.00 54.32 C ATOM 28 CG TYR A 2 4.932 -5.418 0.904 1.00 21.40 C ATOM 29 CD1 TYR A 2 4.892 -6.659 0.280 1.00 63.15 C ATOM 30 CD2 TYR A 2 6.062 -5.094 1.644 1.00 11.25 C ATOM 31 CE1 TYR A 2 5.944 -7.548 0.389 1.00 43.12 C ATOM 32 CE2 TYR A 2 7.119 -5.976 1.758 1.00 2.41 C ATOM 33 CZ TYR A 2 7.056 -7.201 1.129 1.00 74.33 C ATOM 34 OH TYR A 2 8.106 -8.083 1.241 1.00 61.14 O ATOM 0 H TYR A 2 1.874 -2.785 -0.208 1.00 51.44 H new ATOM 0 HA TYR A 2 4.653 -3.502 -0.938 1.00 23.43 H new ATOM 0 HB2 TYR A 2 3.892 -3.666 1.531 1.00 54.32 H new ATOM 0 HB3 TYR A 2 2.850 -4.974 1.008 1.00 54.32 H new ATOM 0 HD1 TYR A 2 4.023 -6.933 -0.300 1.00 63.15 H new ATOM 0 HD2 TYR A 2 6.115 -4.136 2.139 1.00 11.25 H new ATOM 0 HE1 TYR A 2 5.896 -8.509 -0.102 1.00 43.12 H new ATOM 0 HE2 TYR A 2 7.990 -5.707 2.337 1.00 2.41 H new ATOM 0 HH TYR A 2 8.810 -7.685 1.795 1.00 61.14 H new ATOM 44 N GLU A 3 1.792 -4.739 -1.830 1.00 30.44 N ATOM 45 CA GLU A 3 1.130 -5.645 -2.761 1.00 53.11 C ATOM 46 C GLU A 3 1.969 -5.840 -4.020 1.00 43.24 C ATOM 47 O GLU A 3 2.661 -6.848 -4.168 1.00 3.33 O ATOM 48 CB GLU A 3 -0.253 -5.106 -3.135 1.00 63.10 C ATOM 49 CG GLU A 3 -1.301 -5.318 -2.056 1.00 30.32 C ATOM 50 CD GLU A 3 -2.505 -6.093 -2.556 1.00 41.21 C ATOM 51 OE1 GLU A 3 -3.578 -5.477 -2.723 1.00 53.42 O ATOM 52 OE2 GLU A 3 -2.374 -7.314 -2.780 1.00 70.22 O ATOM 0 H GLU A 3 1.171 -4.062 -1.387 1.00 30.44 H new ATOM 0 HA GLU A 3 1.015 -6.611 -2.269 1.00 53.11 H new ATOM 0 HB2 GLU A 3 -0.173 -4.040 -3.347 1.00 63.10 H new ATOM 0 HB3 GLU A 3 -0.586 -5.590 -4.053 1.00 63.10 H new ATOM 0 HG2 GLU A 3 -0.852 -5.852 -1.219 1.00 30.32 H new ATOM 0 HG3 GLU A 3 -1.628 -4.350 -1.678 1.00 30.32 H new ATOM 59 N ILE A 4 1.902 -4.869 -4.925 1.00 62.01 N ATOM 60 CA ILE A 4 2.656 -4.933 -6.171 1.00 60.20 C ATOM 61 C ILE A 4 3.362 -3.612 -6.455 1.00 54.43 C ATOM 62 O ILE A 4 4.442 -3.586 -7.046 1.00 51.42 O ATOM 63 CB ILE A 4 1.745 -5.283 -7.363 1.00 2.43 C ATOM 64 CG1 ILE A 4 2.586 -5.579 -8.606 1.00 4.10 C ATOM 65 CG2 ILE A 4 0.770 -4.147 -7.635 1.00 32.23 C ATOM 66 CD1 ILE A 4 1.786 -5.583 -9.890 1.00 25.22 C ATOM 0 H ILE A 4 1.333 -4.029 -4.819 1.00 62.01 H new ATOM 0 HA ILE A 4 3.400 -5.720 -6.050 1.00 60.20 H new ATOM 0 HB ILE A 4 1.172 -6.176 -7.114 1.00 2.43 H new ATOM 0 HG12 ILE A 4 3.379 -4.835 -8.684 1.00 4.10 H new ATOM 0 HG13 ILE A 4 3.069 -6.549 -8.485 1.00 4.10 H new ATOM 0 HG21 ILE A 4 0.133 -4.409 -8.480 1.00 32.23 H new ATOM 0 HG22 ILE A 4 0.152 -3.979 -6.753 1.00 32.23 H new ATOM 0 HG23 ILE A 4 1.326 -3.238 -7.867 1.00 32.23 H new ATOM 0 HD11 ILE A 4 2.447 -5.800 -10.730 1.00 25.22 H new ATOM 0 HD12 ILE A 4 1.010 -6.346 -9.833 1.00 25.22 H new ATOM 0 HD13 ILE A 4 1.324 -4.606 -10.034 1.00 25.22 H new ATOM 78 N THR A 5 2.745 -2.514 -6.029 1.00 54.21 N ATOM 79 CA THR A 5 3.313 -1.188 -6.237 1.00 0.02 C ATOM 80 C THR A 5 4.814 -1.186 -5.971 1.00 41.41 C ATOM 81 O THR A 5 5.570 -0.465 -6.624 1.00 1.04 O ATOM 82 CB THR A 5 2.641 -0.140 -5.330 1.00 31.13 C ATOM 83 OG1 THR A 5 2.988 1.179 -5.764 1.00 44.23 O ATOM 84 CG2 THR A 5 3.062 -0.329 -3.880 1.00 60.42 C ATOM 0 H THR A 5 1.851 -2.517 -5.538 1.00 54.21 H new ATOM 0 HA THR A 5 3.131 -0.926 -7.279 1.00 0.02 H new ATOM 0 HB THR A 5 1.561 -0.272 -5.399 1.00 31.13 H new ATOM 0 HG1 THR A 5 2.555 1.839 -5.183 1.00 44.23 H new ATOM 0 HG21 THR A 5 2.575 0.422 -3.259 1.00 60.42 H new ATOM 0 HG22 THR A 5 2.770 -1.324 -3.543 1.00 60.42 H new ATOM 0 HG23 THR A 5 4.144 -0.222 -3.798 1.00 60.42 H new ATOM 92 N THR A 6 5.241 -1.997 -5.009 1.00 24.14 N ATOM 93 CA THR A 6 6.653 -2.088 -4.656 1.00 74.12 C ATOM 94 C THR A 6 7.173 -3.510 -4.834 1.00 0.14 C ATOM 95 O THR A 6 8.372 -3.724 -5.014 1.00 42.25 O ATOM 96 CB THR A 6 6.899 -1.641 -3.203 1.00 33.22 C ATOM 97 OG1 THR A 6 8.196 -1.047 -3.086 1.00 24.10 O ATOM 98 CG2 THR A 6 6.787 -2.820 -2.248 1.00 23.11 C ATOM 0 H THR A 6 4.629 -2.601 -4.460 1.00 24.14 H new ATOM 0 HA THR A 6 7.191 -1.420 -5.329 1.00 74.12 H new ATOM 0 HB THR A 6 6.139 -0.906 -2.938 1.00 33.22 H new ATOM 0 HG1 THR A 6 8.344 -0.764 -2.159 1.00 24.10 H new ATOM 0 HG21 THR A 6 6.965 -2.480 -1.228 1.00 23.11 H new ATOM 0 HG22 THR A 6 5.788 -3.251 -2.318 1.00 23.11 H new ATOM 0 HG23 THR A 6 7.528 -3.575 -2.513 1.00 23.11 H new ATOM 106 N ILE A 7 6.265 -4.478 -4.782 1.00 33.24 N ATOM 107 CA ILE A 7 6.633 -5.880 -4.939 1.00 0.34 C ATOM 108 C ILE A 7 7.469 -6.091 -6.197 1.00 13.14 C ATOM 109 O ILE A 7 8.432 -6.858 -6.193 1.00 44.54 O ATOM 110 CB ILE A 7 5.389 -6.785 -5.005 1.00 13.15 C ATOM 111 CG1 ILE A 7 5.577 -8.013 -4.111 1.00 54.13 C ATOM 112 CG2 ILE A 7 5.115 -7.205 -6.441 1.00 12.21 C ATOM 113 CD1 ILE A 7 5.839 -7.671 -2.661 1.00 60.04 C ATOM 0 H ILE A 7 5.269 -4.318 -4.632 1.00 33.24 H new ATOM 0 HA ILE A 7 7.223 -6.151 -4.064 1.00 0.34 H new ATOM 0 HB ILE A 7 4.529 -6.223 -4.642 1.00 13.15 H new ATOM 0 HG12 ILE A 7 4.686 -8.637 -4.173 1.00 54.13 H new ATOM 0 HG13 ILE A 7 6.409 -8.606 -4.492 1.00 54.13 H new ATOM 0 HG21 ILE A 7 4.233 -7.844 -6.471 1.00 12.21 H new ATOM 0 HG22 ILE A 7 4.942 -6.319 -7.052 1.00 12.21 H new ATOM 0 HG23 ILE A 7 5.973 -7.753 -6.830 1.00 12.21 H new ATOM 0 HD11 ILE A 7 5.962 -8.589 -2.087 1.00 60.04 H new ATOM 0 HD12 ILE A 7 6.747 -7.072 -2.587 1.00 60.04 H new ATOM 0 HD13 ILE A 7 4.997 -7.104 -2.263 1.00 60.04 H new ATOM 125 N HIS A 8 7.094 -5.404 -7.271 1.00 61.34 N ATOM 126 CA HIS A 8 7.811 -5.515 -8.537 1.00 53.51 C ATOM 127 C HIS A 8 9.308 -5.303 -8.334 1.00 20.43 C ATOM 128 O HIS A 8 10.125 -5.802 -9.106 1.00 63.22 O ATOM 129 CB HIS A 8 7.272 -4.496 -9.543 1.00 22.44 C ATOM 130 CG HIS A 8 7.627 -3.080 -9.209 1.00 62.04 C ATOM 131 ND1 HIS A 8 7.750 -2.619 -7.916 1.00 23.44 N ATOM 132 CD2 HIS A 8 7.888 -2.021 -10.011 1.00 12.33 C ATOM 133 CE1 HIS A 8 8.069 -1.338 -7.935 1.00 44.33 C ATOM 134 NE2 HIS A 8 8.160 -0.950 -9.195 1.00 35.12 N ATOM 0 H HIS A 8 6.299 -4.765 -7.291 1.00 61.34 H new ATOM 0 HA HIS A 8 7.654 -6.520 -8.928 1.00 53.51 H new ATOM 0 HB2 HIS A 8 7.660 -4.735 -10.533 1.00 22.44 H new ATOM 0 HB3 HIS A 8 6.187 -4.588 -9.595 1.00 22.44 H new ATOM 0 HD2 HIS A 8 7.883 -2.019 -11.091 1.00 12.33 H new ATOM 0 HE1 HIS A 8 8.228 -0.714 -7.068 1.00 44.33 H new ATOM 0 HE2 HIS A 8 8.394 -0.009 -9.510 1.00 35.12 H new ATOM 142 N ASN A 9 9.660 -4.560 -7.289 1.00 74.25 N ATOM 143 CA ASN A 9 11.059 -4.282 -6.986 1.00 14.04 C ATOM 144 C ASN A 9 11.705 -5.463 -6.269 1.00 31.43 C ATOM 145 O ASN A 9 12.884 -5.758 -6.472 1.00 15.00 O ATOM 146 CB ASN A 9 11.174 -3.023 -6.124 1.00 44.21 C ATOM 147 CG ASN A 9 12.406 -2.204 -6.460 1.00 54.30 C ATOM 148 OD1 ASN A 9 12.325 -0.990 -6.648 1.00 53.33 O ATOM 149 ND2 ASN A 9 13.554 -2.866 -6.537 1.00 31.20 N ATOM 0 H ASN A 9 8.996 -4.140 -6.639 1.00 74.25 H new ATOM 0 HA ASN A 9 11.584 -4.120 -7.927 1.00 14.04 H new ATOM 0 HB2 ASN A 9 10.284 -2.409 -6.262 1.00 44.21 H new ATOM 0 HB3 ASN A 9 11.206 -3.307 -5.072 1.00 44.21 H new ATOM 0 HD21 ASN A 9 14.416 -2.368 -6.760 1.00 31.20 H new ATOM 0 HD22 ASN A 9 13.574 -3.873 -6.373 1.00 31.20 H new ATOM 156 N LEU A 10 10.926 -6.137 -5.430 1.00 31.23 N ATOM 157 CA LEU A 10 11.421 -7.288 -4.682 1.00 43.13 C ATOM 158 C LEU A 10 11.288 -8.568 -5.501 1.00 50.34 C ATOM 159 O LEU A 10 11.964 -9.561 -5.235 1.00 25.23 O ATOM 160 CB LEU A 10 10.659 -7.431 -3.364 1.00 2.03 C ATOM 161 CG LEU A 10 10.133 -8.830 -3.041 1.00 23.01 C ATOM 162 CD1 LEU A 10 9.878 -8.973 -1.548 1.00 62.15 C ATOM 163 CD2 LEU A 10 8.865 -9.118 -3.831 1.00 30.43 C ATOM 0 H LEU A 10 9.949 -5.906 -5.250 1.00 31.23 H new ATOM 0 HA LEU A 10 12.477 -7.124 -4.468 1.00 43.13 H new ATOM 0 HB2 LEU A 10 11.314 -7.115 -2.552 1.00 2.03 H new ATOM 0 HB3 LEU A 10 9.815 -6.742 -3.379 1.00 2.03 H new ATOM 0 HG LEU A 10 10.891 -9.558 -3.330 1.00 23.01 H new ATOM 0 HD11 LEU A 10 9.504 -9.975 -1.337 1.00 62.15 H new ATOM 0 HD12 LEU A 10 10.808 -8.810 -1.003 1.00 62.15 H new ATOM 0 HD13 LEU A 10 9.139 -8.236 -1.233 1.00 62.15 H new ATOM 0 HD21 LEU A 10 8.505 -10.118 -3.589 1.00 30.43 H new ATOM 0 HD22 LEU A 10 8.101 -8.384 -3.573 1.00 30.43 H new ATOM 0 HD23 LEU A 10 9.080 -9.058 -4.898 1.00 30.43 H new ATOM 175 N PHE A 11 10.413 -8.536 -6.501 1.00 12.11 N ATOM 176 CA PHE A 11 10.192 -9.693 -7.360 1.00 54.14 C ATOM 177 C PHE A 11 11.518 -10.297 -7.812 1.00 2.23 C ATOM 178 O PHE A 11 12.352 -9.615 -8.408 1.00 52.02 O ATOM 179 CB PHE A 11 9.357 -9.297 -8.580 1.00 45.44 C ATOM 180 CG PHE A 11 7.881 -9.490 -8.386 1.00 32.54 C ATOM 181 CD1 PHE A 11 6.970 -8.871 -9.226 1.00 44.42 C ATOM 182 CD2 PHE A 11 7.403 -10.292 -7.361 1.00 62.35 C ATOM 183 CE1 PHE A 11 5.611 -9.047 -9.050 1.00 71.20 C ATOM 184 CE2 PHE A 11 6.045 -10.473 -7.181 1.00 10.13 C ATOM 185 CZ PHE A 11 5.148 -9.849 -8.025 1.00 53.31 C ATOM 0 H PHE A 11 9.846 -7.722 -6.736 1.00 12.11 H new ATOM 0 HA PHE A 11 9.649 -10.443 -6.784 1.00 54.14 H new ATOM 0 HB2 PHE A 11 9.550 -8.251 -8.818 1.00 45.44 H new ATOM 0 HB3 PHE A 11 9.682 -9.885 -9.439 1.00 45.44 H new ATOM 0 HD1 PHE A 11 7.327 -8.243 -10.029 1.00 44.42 H new ATOM 0 HD2 PHE A 11 8.100 -10.781 -6.696 1.00 62.35 H new ATOM 0 HE1 PHE A 11 4.912 -8.558 -9.713 1.00 71.20 H new ATOM 0 HE2 PHE A 11 5.685 -11.102 -6.380 1.00 10.13 H new ATOM 0 HZ PHE A 11 4.086 -9.988 -7.884 1.00 53.31 H new ATOM 195 N ARG A 12 11.706 -11.580 -7.522 1.00 23.10 N ATOM 196 CA ARG A 12 12.932 -12.276 -7.896 1.00 34.22 C ATOM 197 C ARG A 12 13.312 -11.969 -9.341 1.00 73.34 C ATOM 198 O ARG A 12 14.320 -11.314 -9.604 1.00 1.50 O ATOM 199 CB ARG A 12 12.763 -13.785 -7.711 1.00 73.30 C ATOM 200 CG ARG A 12 14.052 -14.502 -7.344 1.00 71.01 C ATOM 201 CD ARG A 12 15.199 -14.084 -8.250 1.00 41.33 C ATOM 202 NE ARG A 12 16.420 -14.833 -7.969 1.00 25.34 N ATOM 203 CZ ARG A 12 17.217 -14.579 -6.936 1.00 62.15 C ATOM 204 NH1 ARG A 12 16.922 -13.600 -6.093 1.00 3.15 N ATOM 205 NH2 ARG A 12 18.311 -15.305 -6.747 1.00 23.43 N ATOM 0 H ARG A 12 11.026 -12.159 -7.029 1.00 23.10 H new ATOM 0 HA ARG A 12 13.733 -11.924 -7.246 1.00 34.22 H new ATOM 0 HB2 ARG A 12 12.022 -13.966 -6.932 1.00 73.30 H new ATOM 0 HB3 ARG A 12 12.369 -14.213 -8.632 1.00 73.30 H new ATOM 0 HG2 ARG A 12 14.308 -14.285 -6.307 1.00 71.01 H new ATOM 0 HG3 ARG A 12 13.904 -15.579 -7.416 1.00 71.01 H new ATOM 0 HD2 ARG A 12 14.912 -14.235 -9.291 1.00 41.33 H new ATOM 0 HD3 ARG A 12 15.390 -13.018 -8.124 1.00 41.33 H new ATOM 0 HE ARG A 12 16.676 -15.593 -8.600 1.00 25.34 H new ATOM 0 HH11 ARG A 12 16.082 -13.040 -6.236 1.00 3.15 H new ATOM 0 HH12 ARG A 12 17.535 -13.407 -5.301 1.00 3.15 H new ATOM 0 HH21 ARG A 12 18.541 -16.059 -7.395 1.00 23.43 H new ATOM 0 HH22 ARG A 12 18.922 -15.110 -5.954 1.00 23.43 H new ATOM 219 N LYS A 13 12.498 -12.448 -10.276 1.00 70.41 N ATOM 220 CA LYS A 13 12.747 -12.226 -11.695 1.00 40.44 C ATOM 221 C LYS A 13 11.739 -11.240 -12.277 1.00 13.45 C ATOM 222 O LYS A 13 12.038 -10.057 -12.444 1.00 52.55 O ATOM 223 CB LYS A 13 12.680 -13.550 -12.460 1.00 4.41 C ATOM 224 CG LYS A 13 12.242 -14.725 -11.604 1.00 13.03 C ATOM 225 CD LYS A 13 12.818 -16.034 -12.116 1.00 63.11 C ATOM 226 CE LYS A 13 13.987 -16.501 -11.262 1.00 1.42 C ATOM 227 NZ LYS A 13 15.278 -15.921 -11.725 1.00 25.24 N ATOM 0 H LYS A 13 11.659 -12.993 -10.076 1.00 70.41 H new ATOM 0 HA LYS A 13 13.746 -11.803 -11.800 1.00 40.44 H new ATOM 0 HB2 LYS A 13 11.989 -13.442 -13.296 1.00 4.41 H new ATOM 0 HB3 LYS A 13 13.661 -13.765 -12.883 1.00 4.41 H new ATOM 0 HG2 LYS A 13 12.561 -14.565 -10.574 1.00 13.03 H new ATOM 0 HG3 LYS A 13 11.154 -14.784 -11.595 1.00 13.03 H new ATOM 0 HD2 LYS A 13 12.041 -16.798 -12.119 1.00 63.11 H new ATOM 0 HD3 LYS A 13 13.147 -15.909 -13.148 1.00 63.11 H new ATOM 0 HE2 LYS A 13 13.814 -16.219 -10.223 1.00 1.42 H new ATOM 0 HE3 LYS A 13 14.046 -17.589 -11.291 1.00 1.42 H new ATOM 0 HZ1 LYS A 13 16.050 -16.263 -11.118 1.00 25.24 H new ATOM 0 HZ2 LYS A 13 15.456 -16.211 -12.708 1.00 25.24 H new ATOM 0 HZ3 LYS A 13 15.231 -14.883 -11.673 1.00 25.24 H new ATOM 241 N LEU A 14 10.543 -11.733 -12.580 1.00 64.04 N ATOM 242 CA LEU A 14 9.490 -10.895 -13.141 1.00 54.45 C ATOM 243 C LEU A 14 8.339 -10.732 -12.153 1.00 42.23 C ATOM 244 O LEU A 14 8.370 -9.859 -11.285 1.00 2.00 O ATOM 245 CB LEU A 14 8.973 -11.498 -14.449 1.00 14.33 C ATOM 246 CG LEU A 14 7.726 -10.842 -15.043 1.00 72.15 C ATOM 247 CD1 LEU A 14 8.085 -10.041 -16.285 1.00 53.03 C ATOM 248 CD2 LEU A 14 6.675 -11.893 -15.370 1.00 32.12 C ATOM 0 H LEU A 14 10.279 -12.709 -12.446 1.00 64.04 H new ATOM 0 HA LEU A 14 9.913 -9.911 -13.344 1.00 54.45 H new ATOM 0 HB2 LEU A 14 9.772 -11.450 -15.189 1.00 14.33 H new ATOM 0 HB3 LEU A 14 8.758 -12.553 -14.280 1.00 14.33 H new ATOM 0 HG LEU A 14 7.310 -10.159 -14.302 1.00 72.15 H new ATOM 0 HD11 LEU A 14 7.185 -9.581 -16.694 1.00 53.03 H new ATOM 0 HD12 LEU A 14 8.802 -9.264 -16.022 1.00 53.03 H new ATOM 0 HD13 LEU A 14 8.525 -10.703 -17.030 1.00 53.03 H new ATOM 0 HD21 LEU A 14 5.795 -11.408 -15.792 1.00 32.12 H new ATOM 0 HD22 LEU A 14 7.081 -12.601 -16.093 1.00 32.12 H new ATOM 0 HD23 LEU A 14 6.396 -12.424 -14.460 1.00 32.12 H new ATOM 260 N THR A 15 7.324 -11.580 -12.290 1.00 1.45 N ATOM 261 CA THR A 15 6.164 -11.531 -11.409 1.00 1.23 C ATOM 262 C THR A 15 5.785 -12.925 -10.921 1.00 52.53 C ATOM 263 O THR A 15 5.628 -13.152 -9.721 1.00 62.22 O ATOM 264 CB THR A 15 4.950 -10.898 -12.114 1.00 14.23 C ATOM 265 OG1 THR A 15 4.999 -9.472 -11.990 1.00 23.15 O ATOM 266 CG2 THR A 15 3.648 -11.418 -11.522 1.00 64.51 C ATOM 0 H THR A 15 7.282 -12.309 -13.003 1.00 1.45 H new ATOM 0 HA THR A 15 6.441 -10.913 -10.555 1.00 1.23 H new ATOM 0 HB THR A 15 4.987 -11.172 -13.168 1.00 14.23 H new ATOM 0 HG1 THR A 15 5.548 -9.230 -11.215 1.00 23.15 H new ATOM 0 HG21 THR A 15 2.805 -10.957 -12.036 1.00 64.51 H new ATOM 0 HG22 THR A 15 3.599 -12.500 -11.644 1.00 64.51 H new ATOM 0 HG23 THR A 15 3.606 -11.170 -10.461 1.00 64.51 H new ATOM 274 N HIS A 16 5.639 -13.855 -11.859 1.00 61.22 N ATOM 275 CA HIS A 16 5.279 -15.228 -11.524 1.00 62.42 C ATOM 276 C HIS A 16 6.305 -16.210 -12.082 1.00 24.44 C ATOM 277 O HIS A 16 6.132 -17.425 -11.985 1.00 23.43 O ATOM 278 CB HIS A 16 3.890 -15.561 -12.068 1.00 73.14 C ATOM 279 CG HIS A 16 3.666 -15.086 -13.471 1.00 42.20 C ATOM 280 ND1 HIS A 16 3.102 -13.864 -13.771 1.00 3.44 N ATOM 281 CD2 HIS A 16 3.936 -15.675 -14.659 1.00 71.42 C ATOM 282 CE1 HIS A 16 3.033 -13.723 -15.082 1.00 42.23 C ATOM 283 NE2 HIS A 16 3.533 -14.808 -15.645 1.00 20.32 N ATOM 0 H HIS A 16 5.764 -13.683 -12.857 1.00 61.22 H new ATOM 0 HA HIS A 16 5.267 -15.319 -10.438 1.00 62.42 H new ATOM 0 HB2 HIS A 16 3.744 -16.640 -12.031 1.00 73.14 H new ATOM 0 HB3 HIS A 16 3.138 -15.115 -11.418 1.00 73.14 H new ATOM 0 HD2 HIS A 16 4.385 -16.646 -14.805 1.00 71.42 H new ATOM 0 HE1 HIS A 16 2.635 -12.866 -15.605 1.00 42.23 H new ATOM 0 HE2 HIS A 16 3.608 -14.975 -16.648 1.00 20.32 H new ATOM 291 N ARG A 17 7.373 -15.676 -12.665 1.00 53.55 N ATOM 292 CA ARG A 17 8.425 -16.505 -13.240 1.00 42.30 C ATOM 293 C ARG A 17 8.812 -17.631 -12.286 1.00 11.02 C ATOM 294 O ARG A 17 8.473 -18.794 -12.511 1.00 11.42 O ATOM 295 CB ARG A 17 9.654 -15.654 -13.566 1.00 11.53 C ATOM 296 CG ARG A 17 9.886 -15.465 -15.056 1.00 3.31 C ATOM 297 CD ARG A 17 8.647 -14.919 -15.748 1.00 61.33 C ATOM 298 NE ARG A 17 7.883 -15.972 -16.412 1.00 61.12 N ATOM 299 CZ ARG A 17 7.021 -15.745 -17.397 1.00 13.13 C ATOM 300 NH1 ARG A 17 6.814 -14.509 -17.829 1.00 41.23 N ATOM 301 NH2 ARG A 17 6.363 -16.755 -17.951 1.00 22.52 N ATOM 0 H ARG A 17 7.533 -14.672 -12.752 1.00 53.55 H new ATOM 0 HA ARG A 17 8.043 -16.946 -14.160 1.00 42.30 H new ATOM 0 HB2 ARG A 17 9.543 -14.676 -13.097 1.00 11.53 H new ATOM 0 HB3 ARG A 17 10.535 -16.120 -13.126 1.00 11.53 H new ATOM 0 HG2 ARG A 17 10.721 -14.782 -15.211 1.00 3.31 H new ATOM 0 HG3 ARG A 17 10.165 -16.418 -15.506 1.00 3.31 H new ATOM 0 HD2 ARG A 17 8.014 -14.418 -15.016 1.00 61.33 H new ATOM 0 HD3 ARG A 17 8.942 -14.168 -16.481 1.00 61.33 H new ATOM 0 HE ARG A 17 8.019 -16.934 -16.102 1.00 61.12 H new ATOM 0 HH11 ARG A 17 7.317 -13.730 -17.405 1.00 41.23 H new ATOM 0 HH12 ARG A 17 6.152 -14.337 -18.585 1.00 41.23 H new ATOM 0 HH21 ARG A 17 6.519 -17.707 -17.621 1.00 22.52 H new ATOM 0 HH22 ARG A 17 5.701 -16.579 -18.707 1.00 22.52 H new ATOM 315 N LEU A 18 9.523 -17.279 -11.221 1.00 3.33 N ATOM 316 CA LEU A 18 9.957 -18.260 -10.232 1.00 10.42 C ATOM 317 C LEU A 18 9.506 -17.857 -8.831 1.00 51.04 C ATOM 318 O LEU A 18 10.324 -17.700 -7.925 1.00 44.23 O ATOM 319 CB LEU A 18 11.479 -18.409 -10.266 1.00 71.23 C ATOM 320 CG LEU A 18 12.079 -19.395 -9.264 1.00 24.24 C ATOM 321 CD1 LEU A 18 12.362 -20.731 -9.933 1.00 32.43 C ATOM 322 CD2 LEU A 18 13.350 -18.825 -8.650 1.00 53.31 C ATOM 0 H LEU A 18 9.811 -16.322 -11.020 1.00 3.33 H new ATOM 0 HA LEU A 18 9.498 -19.217 -10.481 1.00 10.42 H new ATOM 0 HB2 LEU A 18 11.771 -18.718 -11.269 1.00 71.23 H new ATOM 0 HB3 LEU A 18 11.924 -17.429 -10.092 1.00 71.23 H new ATOM 0 HG LEU A 18 11.354 -19.558 -8.466 1.00 24.24 H new ATOM 0 HD11 LEU A 18 12.789 -21.420 -9.204 1.00 32.43 H new ATOM 0 HD12 LEU A 18 11.433 -21.146 -10.324 1.00 32.43 H new ATOM 0 HD13 LEU A 18 13.067 -20.586 -10.751 1.00 32.43 H new ATOM 0 HD21 LEU A 18 13.763 -19.541 -7.939 1.00 53.31 H new ATOM 0 HD22 LEU A 18 14.079 -18.632 -9.437 1.00 53.31 H new ATOM 0 HD23 LEU A 18 13.119 -17.893 -8.134 1.00 53.31 H new ATOM 334 N PHE A 19 8.198 -17.694 -8.661 1.00 1.52 N ATOM 335 CA PHE A 19 7.637 -17.311 -7.370 1.00 45.43 C ATOM 336 C PHE A 19 6.720 -18.403 -6.830 1.00 74.42 C ATOM 337 O PHE A 19 5.841 -18.141 -6.009 1.00 31.02 O ATOM 338 CB PHE A 19 6.865 -15.996 -7.496 1.00 12.11 C ATOM 339 CG PHE A 19 7.612 -14.931 -8.247 1.00 12.03 C ATOM 340 CD1 PHE A 19 8.172 -13.855 -7.576 1.00 74.44 C ATOM 341 CD2 PHE A 19 7.754 -15.005 -9.623 1.00 73.30 C ATOM 342 CE1 PHE A 19 8.860 -12.874 -8.264 1.00 40.23 C ATOM 343 CE2 PHE A 19 8.441 -14.027 -10.316 1.00 63.11 C ATOM 344 CZ PHE A 19 8.994 -12.959 -9.636 1.00 60.42 C ATOM 0 H PHE A 19 7.507 -17.821 -9.400 1.00 1.52 H new ATOM 0 HA PHE A 19 8.461 -17.175 -6.670 1.00 45.43 H new ATOM 0 HB2 PHE A 19 5.917 -16.187 -7.999 1.00 12.11 H new ATOM 0 HB3 PHE A 19 6.627 -15.627 -6.498 1.00 12.11 H new ATOM 0 HD1 PHE A 19 8.069 -13.783 -6.503 1.00 74.44 H new ATOM 0 HD2 PHE A 19 7.323 -15.837 -10.160 1.00 73.30 H new ATOM 0 HE1 PHE A 19 9.293 -12.041 -7.729 1.00 40.23 H new ATOM 0 HE2 PHE A 19 8.546 -14.097 -11.389 1.00 63.11 H new ATOM 0 HZ PHE A 19 9.530 -12.192 -10.176 1.00 60.42 H new ATOM 354 N ARG A 20 6.930 -19.629 -7.298 1.00 60.33 N ATOM 355 CA ARG A 20 6.121 -20.762 -6.864 1.00 62.15 C ATOM 356 C ARG A 20 7.000 -21.869 -6.290 1.00 20.22 C ATOM 357 O ARG A 20 6.625 -22.535 -5.325 1.00 11.05 O ATOM 358 CB ARG A 20 5.297 -21.305 -8.033 1.00 64.25 C ATOM 359 CG ARG A 20 6.125 -21.612 -9.271 1.00 32.31 C ATOM 360 CD ARG A 20 5.241 -21.911 -10.472 1.00 22.42 C ATOM 361 NE ARG A 20 5.508 -23.233 -11.032 1.00 70.50 N ATOM 362 CZ ARG A 20 6.601 -23.531 -11.726 1.00 10.31 C ATOM 363 NH1 ARG A 20 7.524 -22.605 -11.943 1.00 44.54 N ATOM 364 NH2 ARG A 20 6.772 -24.757 -12.203 1.00 42.24 N ATOM 0 H ARG A 20 7.654 -19.863 -7.978 1.00 60.33 H new ATOM 0 HA ARG A 20 5.445 -20.416 -6.082 1.00 62.15 H new ATOM 0 HB2 ARG A 20 4.785 -22.213 -7.715 1.00 64.25 H new ATOM 0 HB3 ARG A 20 4.527 -20.578 -8.292 1.00 64.25 H new ATOM 0 HG2 ARG A 20 6.773 -20.765 -9.496 1.00 32.31 H new ATOM 0 HG3 ARG A 20 6.774 -22.465 -9.074 1.00 32.31 H new ATOM 0 HD2 ARG A 20 4.194 -21.847 -10.176 1.00 22.42 H new ATOM 0 HD3 ARG A 20 5.402 -21.153 -11.239 1.00 22.42 H new ATOM 0 HE ARG A 20 4.817 -23.968 -10.882 1.00 70.50 H new ATOM 0 HH11 ARG A 20 7.396 -21.662 -11.577 1.00 44.54 H new ATOM 0 HH12 ARG A 20 8.362 -22.836 -12.476 1.00 44.54 H new ATOM 0 HH21 ARG A 20 6.064 -25.472 -12.037 1.00 42.24 H new ATOM 0 HH22 ARG A 20 7.612 -24.984 -12.736 1.00 42.24 H new ATOM 378 N ARG A 21 8.170 -22.060 -6.890 1.00 63.30 N ATOM 379 CA ARG A 21 9.101 -23.088 -6.439 1.00 44.42 C ATOM 380 C ARG A 21 9.264 -23.046 -4.923 1.00 4.24 C ATOM 381 O ARG A 21 8.685 -23.859 -4.204 1.00 3.13 O ATOM 382 CB ARG A 21 10.462 -22.905 -7.114 1.00 51.53 C ATOM 383 CG ARG A 21 10.425 -23.097 -8.621 1.00 72.54 C ATOM 384 CD ARG A 21 9.900 -24.475 -8.994 1.00 21.31 C ATOM 385 NE ARG A 21 10.782 -25.161 -9.934 1.00 63.23 N ATOM 386 CZ ARG A 21 10.687 -26.454 -10.222 1.00 74.41 C ATOM 387 NH1 ARG A 21 9.752 -27.198 -9.646 1.00 2.11 N ATOM 388 NH2 ARG A 21 11.526 -27.006 -11.089 1.00 24.44 N ATOM 0 H ARG A 21 8.496 -21.517 -7.689 1.00 63.30 H new ATOM 0 HA ARG A 21 8.693 -24.060 -6.717 1.00 44.42 H new ATOM 0 HB2 ARG A 21 10.836 -21.906 -6.893 1.00 51.53 H new ATOM 0 HB3 ARG A 21 11.170 -23.613 -6.683 1.00 51.53 H new ATOM 0 HG2 ARG A 21 9.793 -22.331 -9.071 1.00 72.54 H new ATOM 0 HG3 ARG A 21 11.426 -22.965 -9.031 1.00 72.54 H new ATOM 0 HD2 ARG A 21 9.792 -25.078 -8.092 1.00 21.31 H new ATOM 0 HD3 ARG A 21 8.907 -24.378 -9.433 1.00 21.31 H new ATOM 0 HE ARG A 21 11.511 -24.617 -10.395 1.00 63.23 H new ATOM 0 HH11 ARG A 21 9.104 -26.777 -8.980 1.00 2.11 H new ATOM 0 HH12 ARG A 21 9.681 -28.191 -9.869 1.00 2.11 H new ATOM 0 HH21 ARG A 21 12.245 -26.437 -11.535 1.00 24.44 H new ATOM 0 HH22 ARG A 21 11.452 -27.999 -11.309 1.00 24.44 H new ATOM 402 N ASN A 22 10.057 -22.093 -4.444 1.00 4.32 N ATOM 403 CA ASN A 22 10.298 -21.946 -3.013 1.00 14.51 C ATOM 404 C ASN A 22 10.003 -20.520 -2.556 1.00 30.14 C ATOM 405 O ASN A 22 10.677 -19.988 -1.673 1.00 40.24 O ATOM 406 CB ASN A 22 11.745 -22.312 -2.677 1.00 53.12 C ATOM 407 CG ASN A 22 11.949 -23.810 -2.556 1.00 53.23 C ATOM 408 OD1 ASN A 22 11.345 -24.591 -3.292 1.00 45.01 O ATOM 409 ND2 ASN A 22 12.802 -24.217 -1.624 1.00 64.13 N ATOM 0 H ASN A 22 10.544 -21.411 -5.026 1.00 4.32 H new ATOM 0 HA ASN A 22 9.628 -22.624 -2.486 1.00 14.51 H new ATOM 0 HB2 ASN A 22 12.405 -21.919 -3.450 1.00 53.12 H new ATOM 0 HB3 ASN A 22 12.030 -21.832 -1.741 1.00 53.12 H new ATOM 0 HD21 ASN A 22 12.979 -25.213 -1.495 1.00 64.13 H new ATOM 0 HD22 ASN A 22 13.280 -23.534 -1.037 1.00 64.13 H new ATOM 416 N PHE A 23 8.991 -19.907 -3.161 1.00 62.53 N ATOM 417 CA PHE A 23 8.607 -18.544 -2.817 1.00 12.40 C ATOM 418 C PHE A 23 7.218 -18.513 -2.186 1.00 52.21 C ATOM 419 O PHE A 23 6.207 -18.635 -2.877 1.00 3.10 O ATOM 420 CB PHE A 23 8.634 -17.654 -4.062 1.00 12.14 C ATOM 421 CG PHE A 23 9.988 -17.076 -4.356 1.00 4.53 C ATOM 422 CD1 PHE A 23 10.953 -17.831 -5.003 1.00 1.42 C ATOM 423 CD2 PHE A 23 10.297 -15.777 -3.984 1.00 41.35 C ATOM 424 CE1 PHE A 23 12.201 -17.301 -5.275 1.00 74.33 C ATOM 425 CE2 PHE A 23 11.543 -15.242 -4.255 1.00 15.03 C ATOM 426 CZ PHE A 23 12.496 -16.005 -4.900 1.00 32.53 C ATOM 0 H PHE A 23 8.422 -20.333 -3.892 1.00 62.53 H new ATOM 0 HA PHE A 23 9.325 -18.163 -2.091 1.00 12.40 H new ATOM 0 HB2 PHE A 23 8.302 -18.236 -4.922 1.00 12.14 H new ATOM 0 HB3 PHE A 23 7.921 -16.840 -3.933 1.00 12.14 H new ATOM 0 HD1 PHE A 23 10.728 -18.845 -5.298 1.00 1.42 H new ATOM 0 HD2 PHE A 23 9.557 -15.176 -3.477 1.00 41.35 H new ATOM 0 HE1 PHE A 23 12.944 -17.900 -5.780 1.00 74.33 H new ATOM 0 HE2 PHE A 23 11.771 -14.228 -3.962 1.00 15.03 H new ATOM 0 HZ PHE A 23 13.470 -15.589 -5.111 1.00 32.53 H new ATOM 436 N GLY A 24 7.177 -18.349 -0.867 1.00 72.11 N ATOM 437 CA GLY A 24 5.908 -18.306 -0.164 1.00 51.11 C ATOM 438 C GLY A 24 5.141 -17.026 -0.431 1.00 12.05 C ATOM 439 O GLY A 24 5.114 -16.124 0.407 1.00 33.35 O ATOM 0 H GLY A 24 8.000 -18.245 -0.273 1.00 72.11 H new ATOM 0 HA2 GLY A 24 5.300 -19.160 -0.465 1.00 51.11 H new ATOM 0 HA3 GLY A 24 6.086 -18.403 0.907 1.00 51.11 H new ATOM 443 N TYR A 25 4.517 -16.945 -1.600 1.00 41.25 N ATOM 444 CA TYR A 25 3.749 -15.764 -1.977 1.00 2.20 C ATOM 445 C TYR A 25 3.539 -14.845 -0.777 1.00 63.21 C ATOM 446 O TYR A 25 2.504 -14.898 -0.112 1.00 71.13 O ATOM 447 CB TYR A 25 2.397 -16.174 -2.562 1.00 72.20 C ATOM 448 CG TYR A 25 2.063 -15.477 -3.862 1.00 32.43 C ATOM 449 CD1 TYR A 25 1.620 -14.160 -3.873 1.00 21.34 C ATOM 450 CD2 TYR A 25 2.189 -16.136 -5.078 1.00 71.05 C ATOM 451 CE1 TYR A 25 1.313 -13.520 -5.057 1.00 50.34 C ATOM 452 CE2 TYR A 25 1.886 -15.503 -6.268 1.00 54.12 C ATOM 453 CZ TYR A 25 1.448 -14.195 -6.253 1.00 31.05 C ATOM 454 OH TYR A 25 1.143 -13.561 -7.435 1.00 63.34 O ATOM 0 H TYR A 25 4.528 -17.683 -2.304 1.00 41.25 H new ATOM 0 HA TYR A 25 4.315 -15.220 -2.734 1.00 2.20 H new ATOM 0 HB2 TYR A 25 2.393 -17.252 -2.726 1.00 72.20 H new ATOM 0 HB3 TYR A 25 1.615 -15.960 -1.833 1.00 72.20 H new ATOM 0 HD1 TYR A 25 1.514 -13.628 -2.939 1.00 21.34 H new ATOM 0 HD2 TYR A 25 2.530 -17.161 -5.094 1.00 71.05 H new ATOM 0 HE1 TYR A 25 0.969 -12.496 -5.047 1.00 50.34 H new ATOM 0 HE2 TYR A 25 1.991 -16.029 -7.205 1.00 54.12 H new ATOM 0 HH TYR A 25 1.293 -14.175 -8.184 1.00 63.34 H new ATOM 464 N THR A 26 4.530 -14.001 -0.505 1.00 61.54 N ATOM 465 CA THR A 26 4.456 -13.071 0.614 1.00 43.34 C ATOM 466 C THR A 26 3.518 -11.910 0.303 1.00 71.43 C ATOM 467 O THR A 26 2.980 -11.273 1.209 1.00 32.44 O ATOM 468 CB THR A 26 5.846 -12.511 0.971 1.00 11.32 C ATOM 469 OG1 THR A 26 5.735 -11.579 2.053 1.00 22.43 O ATOM 470 CG2 THR A 26 6.479 -11.826 -0.231 1.00 22.32 C ATOM 0 H THR A 26 5.393 -13.943 -1.045 1.00 61.54 H new ATOM 0 HA THR A 26 4.068 -13.630 1.465 1.00 43.34 H new ATOM 0 HB THR A 26 6.482 -13.343 1.272 1.00 11.32 H new ATOM 0 HG1 THR A 26 6.623 -11.229 2.275 1.00 22.43 H new ATOM 0 HG21 THR A 26 7.460 -11.439 0.046 1.00 22.32 H new ATOM 0 HG22 THR A 26 6.589 -12.545 -1.043 1.00 22.32 H new ATOM 0 HG23 THR A 26 5.843 -11.003 -0.558 1.00 22.32 H new ATOM 478 N LEU A 27 3.325 -11.640 -0.984 1.00 34.44 N ATOM 479 CA LEU A 27 2.449 -10.556 -1.415 1.00 3.14 C ATOM 480 C LEU A 27 0.995 -11.015 -1.461 1.00 25.05 C ATOM 481 O LEU A 27 0.102 -10.244 -1.811 1.00 34.40 O ATOM 482 CB LEU A 27 2.878 -10.044 -2.791 1.00 22.31 C ATOM 483 CG LEU A 27 3.475 -11.086 -3.738 1.00 51.11 C ATOM 484 CD1 LEU A 27 3.058 -10.803 -5.173 1.00 62.41 C ATOM 485 CD2 LEU A 27 4.992 -11.111 -3.616 1.00 54.22 C ATOM 0 H LEU A 27 3.763 -12.157 -1.747 1.00 34.44 H new ATOM 0 HA LEU A 27 2.532 -9.746 -0.690 1.00 3.14 H new ATOM 0 HB2 LEU A 27 2.011 -9.595 -3.276 1.00 22.31 H new ATOM 0 HB3 LEU A 27 3.610 -9.249 -2.649 1.00 22.31 H new ATOM 0 HG LEU A 27 3.092 -12.067 -3.457 1.00 51.11 H new ATOM 0 HD11 LEU A 27 3.492 -11.554 -5.833 1.00 62.41 H new ATOM 0 HD12 LEU A 27 1.971 -10.837 -5.250 1.00 62.41 H new ATOM 0 HD13 LEU A 27 3.412 -9.815 -5.466 1.00 62.41 H new ATOM 0 HD21 LEU A 27 5.400 -11.858 -4.297 1.00 54.22 H new ATOM 0 HD22 LEU A 27 5.394 -10.130 -3.871 1.00 54.22 H new ATOM 0 HD23 LEU A 27 5.271 -11.362 -2.593 1.00 54.22 H new ATOM 497 N ARG A 28 0.766 -12.274 -1.102 1.00 64.23 N ATOM 498 CA ARG A 28 -0.579 -12.836 -1.102 1.00 11.43 C ATOM 499 C ARG A 28 -1.539 -11.946 -0.317 1.00 21.45 C ATOM 500 O ARG A 28 -2.745 -11.948 -0.564 1.00 2.20 O ATOM 501 CB ARG A 28 -0.567 -14.244 -0.504 1.00 1.31 C ATOM 502 CG ARG A 28 -0.318 -14.267 0.995 1.00 13.34 C ATOM 503 CD ARG A 28 -0.244 -15.690 1.526 1.00 10.20 C ATOM 504 NE ARG A 28 -1.528 -16.378 1.428 1.00 71.45 N ATOM 505 CZ ARG A 28 -1.721 -17.633 1.819 1.00 72.12 C ATOM 506 NH1 ARG A 28 -0.719 -18.332 2.332 1.00 22.55 N ATOM 507 NH2 ARG A 28 -2.919 -18.190 1.697 1.00 72.40 N ATOM 0 H ARG A 28 1.495 -12.924 -0.807 1.00 64.23 H new ATOM 0 HA ARG A 28 -0.923 -12.891 -2.135 1.00 11.43 H new ATOM 0 HB2 ARG A 28 -1.522 -14.726 -0.713 1.00 1.31 H new ATOM 0 HB3 ARG A 28 0.203 -14.834 -1.001 1.00 1.31 H new ATOM 0 HG2 ARG A 28 0.613 -13.745 1.218 1.00 13.34 H new ATOM 0 HG3 ARG A 28 -1.116 -13.728 1.506 1.00 13.34 H new ATOM 0 HD2 ARG A 28 0.509 -16.246 0.968 1.00 10.20 H new ATOM 0 HD3 ARG A 28 0.079 -15.672 2.567 1.00 10.20 H new ATOM 0 HE ARG A 28 -2.320 -15.867 1.038 1.00 71.45 H new ATOM 0 HH11 ARG A 28 0.203 -17.907 2.428 1.00 22.55 H new ATOM 0 HH12 ARG A 28 -0.870 -19.295 2.631 1.00 22.55 H new ATOM 0 HH21 ARG A 28 -3.693 -17.655 1.303 1.00 72.40 H new ATOM 0 HH22 ARG A 28 -3.066 -19.154 1.997 1.00 72.40 H new