USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 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+ -178:sc= -0.197 (180deg=-0.225) 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= -1.42 K(o=-1.4,f=-5.7!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -111:sc= -1.22 (180deg=-4.91!) USER MOD Single : A 15 THR OG1 : rot -17:sc= 1.51 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.807 F(o=-1.4,f=-0.81) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) 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 1.689 -0.369 0.123 1.00 60.22 N ATOM 2 CA LYS A 1 2.401 -0.332 -1.149 1.00 53.22 C ATOM 3 C LYS A 1 3.408 -1.474 -1.243 1.00 54.21 C ATOM 4 O LYS A 1 4.527 -1.289 -1.721 1.00 61.41 O ATOM 5 CB LYS A 1 3.118 1.010 -1.317 1.00 20.35 C ATOM 6 CG LYS A 1 2.185 2.207 -1.277 1.00 52.43 C ATOM 7 CD LYS A 1 2.905 3.488 -1.666 1.00 35.01 C ATOM 8 CE LYS A 1 2.238 4.710 -1.053 1.00 11.01 C ATOM 9 NZ LYS A 1 1.159 5.250 -1.926 1.00 20.20 N ATOM 0 H1 LYS A 1 0.986 0.397 0.150 1.00 60.22 H new ATOM 0 H2 LYS A 1 1.207 -1.285 0.225 1.00 60.22 H new ATOM 0 H3 LYS A 1 2.365 -0.245 0.903 1.00 60.22 H new ATOM 0 HA LYS A 1 1.670 -0.449 -1.949 1.00 53.22 H new ATOM 0 HB2 LYS A 1 3.864 1.115 -0.529 1.00 20.35 H new ATOM 0 HB3 LYS A 1 3.654 1.010 -2.266 1.00 20.35 H new ATOM 0 HG2 LYS A 1 1.347 2.039 -1.954 1.00 52.43 H new ATOM 0 HG3 LYS A 1 1.769 2.312 -0.275 1.00 52.43 H new ATOM 0 HD2 LYS A 1 3.944 3.437 -1.339 1.00 35.01 H new ATOM 0 HD3 LYS A 1 2.917 3.585 -2.752 1.00 35.01 H new ATOM 0 HE2 LYS A 1 1.821 4.447 -0.081 1.00 11.01 H new ATOM 0 HE3 LYS A 1 2.986 5.484 -0.880 1.00 11.01 H new ATOM 0 HZ1 LYS A 1 0.730 6.082 -1.473 1.00 20.20 H new ATOM 0 HZ2 LYS A 1 1.561 5.525 -2.845 1.00 20.20 H new ATOM 0 HZ3 LYS A 1 0.432 4.521 -2.071 1.00 20.20 H new ATOM 23 N TYR A 2 3.002 -2.653 -0.786 1.00 11.04 N ATOM 24 CA TYR A 2 3.869 -3.825 -0.817 1.00 42.43 C ATOM 25 C TYR A 2 3.293 -4.904 -1.729 1.00 23.23 C ATOM 26 O TYR A 2 4.024 -5.745 -2.251 1.00 43.10 O ATOM 27 CB TYR A 2 4.061 -4.382 0.594 1.00 14.12 C ATOM 28 CG TYR A 2 5.232 -5.330 0.717 1.00 2.44 C ATOM 29 CD1 TYR A 2 6.399 -4.942 1.364 1.00 3.12 C ATOM 30 CD2 TYR A 2 5.173 -6.612 0.186 1.00 32.13 C ATOM 31 CE1 TYR A 2 7.473 -5.804 1.479 1.00 72.14 C ATOM 32 CE2 TYR A 2 6.241 -7.481 0.297 1.00 34.32 C ATOM 33 CZ TYR A 2 7.388 -7.073 0.944 1.00 44.20 C ATOM 34 OH TYR A 2 8.455 -7.935 1.055 1.00 32.34 O ATOM 0 H TYR A 2 2.078 -2.823 -0.389 1.00 11.04 H new ATOM 0 HA TYR A 2 4.837 -3.519 -1.213 1.00 42.43 H new ATOM 0 HB2 TYR A 2 4.202 -3.552 1.287 1.00 14.12 H new ATOM 0 HB3 TYR A 2 3.151 -4.900 0.898 1.00 14.12 H new ATOM 0 HD1 TYR A 2 6.468 -3.950 1.784 1.00 3.12 H new ATOM 0 HD2 TYR A 2 4.277 -6.935 -0.322 1.00 32.13 H new ATOM 0 HE1 TYR A 2 8.373 -5.486 1.984 1.00 72.14 H new ATOM 0 HE2 TYR A 2 6.178 -8.475 -0.121 1.00 34.32 H new ATOM 0 HH TYR A 2 8.232 -8.788 0.627 1.00 32.34 H new ATOM 44 N GLU A 3 1.977 -4.873 -1.914 1.00 43.44 N ATOM 45 CA GLU A 3 1.303 -5.848 -2.762 1.00 75.23 C ATOM 46 C GLU A 3 2.095 -6.096 -4.043 1.00 32.53 C ATOM 47 O GLU A 3 2.819 -7.086 -4.155 1.00 2.13 O ATOM 48 CB GLU A 3 -0.108 -5.368 -3.108 1.00 14.52 C ATOM 49 CG GLU A 3 -1.084 -5.461 -1.947 1.00 55.10 C ATOM 50 CD GLU A 3 -1.919 -6.726 -1.987 1.00 73.11 C ATOM 51 OE1 GLU A 3 -2.196 -7.288 -0.907 1.00 21.14 O ATOM 52 OE2 GLU A 3 -2.296 -7.154 -3.098 1.00 63.30 O ATOM 0 H GLU A 3 1.357 -4.184 -1.488 1.00 43.44 H new ATOM 0 HA GLU A 3 1.235 -6.785 -2.210 1.00 75.23 H new ATOM 0 HB2 GLU A 3 -0.058 -4.333 -3.448 1.00 14.52 H new ATOM 0 HB3 GLU A 3 -0.490 -5.959 -3.941 1.00 14.52 H new ATOM 0 HG2 GLU A 3 -0.531 -5.425 -1.008 1.00 55.10 H new ATOM 0 HG3 GLU A 3 -1.744 -4.594 -1.962 1.00 55.10 H new ATOM 59 N ILE A 4 1.951 -5.192 -5.005 1.00 52.12 N ATOM 60 CA ILE A 4 2.653 -5.312 -6.277 1.00 73.10 C ATOM 61 C ILE A 4 3.285 -3.985 -6.684 1.00 34.13 C ATOM 62 O ILE A 4 4.335 -3.955 -7.326 1.00 73.34 O ATOM 63 CB ILE A 4 1.709 -5.783 -7.399 1.00 34.32 C ATOM 64 CG1 ILE A 4 2.509 -6.132 -8.656 1.00 34.24 C ATOM 65 CG2 ILE A 4 0.673 -4.712 -7.704 1.00 54.12 C ATOM 66 CD1 ILE A 4 1.655 -6.265 -9.898 1.00 3.34 C ATOM 0 H ILE A 4 1.355 -4.368 -4.928 1.00 52.12 H new ATOM 0 HA ILE A 4 3.436 -6.057 -6.136 1.00 73.10 H new ATOM 0 HB ILE A 4 1.188 -6.679 -7.063 1.00 34.32 H new ATOM 0 HG12 ILE A 4 3.262 -5.362 -8.823 1.00 34.24 H new ATOM 0 HG13 ILE A 4 3.042 -7.068 -8.489 1.00 34.24 H new ATOM 0 HG21 ILE A 4 0.013 -5.060 -8.499 1.00 54.12 H new ATOM 0 HG22 ILE A 4 0.086 -4.508 -6.809 1.00 54.12 H new ATOM 0 HG23 ILE A 4 1.176 -3.799 -8.023 1.00 54.12 H new ATOM 0 HD11 ILE A 4 2.288 -6.513 -10.750 1.00 3.34 H new ATOM 0 HD12 ILE A 4 0.919 -7.055 -9.750 1.00 3.34 H new ATOM 0 HD13 ILE A 4 1.142 -5.322 -10.090 1.00 3.34 H new ATOM 78 N THR A 5 2.639 -2.887 -6.303 1.00 73.14 N ATOM 79 CA THR A 5 3.137 -1.556 -6.627 1.00 61.44 C ATOM 80 C THR A 5 4.647 -1.472 -6.434 1.00 32.42 C ATOM 81 O THR A 5 5.340 -0.769 -7.169 1.00 51.34 O ATOM 82 CB THR A 5 2.459 -0.477 -5.763 1.00 2.32 C ATOM 83 OG1 THR A 5 2.734 0.823 -6.297 1.00 64.11 O ATOM 84 CG2 THR A 5 2.945 -0.552 -4.323 1.00 65.23 C ATOM 0 H THR A 5 1.770 -2.894 -5.770 1.00 73.14 H new ATOM 0 HA THR A 5 2.897 -1.375 -7.675 1.00 61.44 H new ATOM 0 HB THR A 5 1.384 -0.655 -5.777 1.00 2.32 H new ATOM 0 HG1 THR A 5 2.298 1.503 -5.743 1.00 64.11 H new ATOM 0 HG21 THR A 5 2.452 0.220 -3.732 1.00 65.23 H new ATOM 0 HG22 THR A 5 2.708 -1.532 -3.910 1.00 65.23 H new ATOM 0 HG23 THR A 5 4.024 -0.397 -4.294 1.00 65.23 H new ATOM 92 N THR A 6 5.152 -2.195 -5.439 1.00 64.32 N ATOM 93 CA THR A 6 6.581 -2.202 -5.149 1.00 35.15 C ATOM 94 C THR A 6 7.155 -3.611 -5.245 1.00 35.01 C ATOM 95 O THR A 6 8.354 -3.789 -5.460 1.00 72.21 O ATOM 96 CB THR A 6 6.871 -1.637 -3.746 1.00 0.55 C ATOM 97 OG1 THR A 6 8.154 -1.000 -3.730 1.00 14.11 O ATOM 98 CG2 THR A 6 6.834 -2.740 -2.699 1.00 1.10 C ATOM 0 H THR A 6 4.593 -2.783 -4.821 1.00 64.32 H new ATOM 0 HA THR A 6 7.058 -1.567 -5.895 1.00 35.15 H new ATOM 0 HB THR A 6 6.099 -0.905 -3.507 1.00 0.55 H new ATOM 0 HG1 THR A 6 8.330 -0.642 -2.835 1.00 14.11 H new ATOM 0 HG21 THR A 6 7.042 -2.316 -1.717 1.00 1.10 H new ATOM 0 HG22 THR A 6 5.847 -3.203 -2.693 1.00 1.10 H new ATOM 0 HG23 THR A 6 7.586 -3.492 -2.936 1.00 1.10 H new ATOM 106 N ILE A 7 6.292 -4.609 -5.085 1.00 55.41 N ATOM 107 CA ILE A 7 6.714 -6.002 -5.156 1.00 53.12 C ATOM 108 C ILE A 7 7.506 -6.272 -6.431 1.00 2.12 C ATOM 109 O ILE A 7 8.506 -6.990 -6.413 1.00 22.35 O ATOM 110 CB ILE A 7 5.508 -6.959 -5.102 1.00 41.14 C ATOM 111 CG1 ILE A 7 5.787 -8.111 -4.135 1.00 71.55 C ATOM 112 CG2 ILE A 7 5.192 -7.491 -6.492 1.00 53.11 C ATOM 113 CD1 ILE A 7 6.099 -7.657 -2.727 1.00 44.41 C ATOM 0 H ILE A 7 5.296 -4.478 -4.905 1.00 55.41 H new ATOM 0 HA ILE A 7 7.351 -6.183 -4.290 1.00 53.12 H new ATOM 0 HB ILE A 7 4.640 -6.408 -4.740 1.00 41.14 H new ATOM 0 HG12 ILE A 7 4.921 -8.772 -4.111 1.00 71.55 H new ATOM 0 HG13 ILE A 7 6.625 -8.697 -4.513 1.00 71.55 H new ATOM 0 HG21 ILE A 7 4.338 -8.166 -6.438 1.00 53.11 H new ATOM 0 HG22 ILE A 7 4.956 -6.659 -7.155 1.00 53.11 H new ATOM 0 HG23 ILE A 7 6.056 -8.030 -6.880 1.00 53.11 H new ATOM 0 HD11 ILE A 7 6.286 -8.527 -2.097 1.00 44.41 H new ATOM 0 HD12 ILE A 7 6.983 -7.020 -2.738 1.00 44.41 H new ATOM 0 HD13 ILE A 7 5.253 -7.096 -2.330 1.00 44.41 H new ATOM 125 N HIS A 8 7.054 -5.690 -7.537 1.00 12.31 N ATOM 126 CA HIS A 8 7.722 -5.865 -8.821 1.00 62.44 C ATOM 127 C HIS A 8 9.216 -5.578 -8.700 1.00 72.04 C ATOM 128 O HIS A 8 10.021 -6.088 -9.478 1.00 74.33 O ATOM 129 CB HIS A 8 7.098 -4.949 -9.874 1.00 44.13 C ATOM 130 CG HIS A 8 7.397 -3.497 -9.658 1.00 23.42 C ATOM 131 ND1 HIS A 8 7.569 -2.943 -8.407 1.00 42.21 N ATOM 132 CD2 HIS A 8 7.556 -2.485 -10.542 1.00 5.22 C ATOM 133 CE1 HIS A 8 7.819 -1.652 -8.531 1.00 45.41 C ATOM 134 NE2 HIS A 8 7.818 -1.348 -9.817 1.00 33.44 N ATOM 0 H HIS A 8 6.228 -5.093 -7.570 1.00 12.31 H new ATOM 0 HA HIS A 8 7.593 -6.902 -9.131 1.00 62.44 H new ATOM 0 HB2 HIS A 8 7.459 -5.243 -10.859 1.00 44.13 H new ATOM 0 HB3 HIS A 8 6.018 -5.093 -9.874 1.00 44.13 H new ATOM 0 HD2 HIS A 8 7.489 -2.558 -11.617 1.00 5.22 H new ATOM 0 HE1 HIS A 8 7.994 -0.962 -7.719 1.00 45.41 H new ATOM 0 HE2 HIS A 8 7.985 -0.421 -10.208 1.00 33.44 H new ATOM 142 N ASN A 9 9.578 -4.757 -7.720 1.00 20.00 N ATOM 143 CA ASN A 9 10.975 -4.401 -7.498 1.00 52.22 C ATOM 144 C ASN A 9 11.701 -5.499 -6.728 1.00 34.34 C ATOM 145 O ASN A 9 12.880 -5.764 -6.964 1.00 42.35 O ATOM 146 CB ASN A 9 11.070 -3.078 -6.735 1.00 24.31 C ATOM 147 CG ASN A 9 12.104 -2.141 -7.330 1.00 15.24 C ATOM 148 OD1 ASN A 9 13.282 -2.196 -6.979 1.00 44.51 O ATOM 149 ND2 ASN A 9 11.664 -1.274 -8.235 1.00 2.04 N ATOM 0 H ASN A 9 8.924 -4.326 -7.067 1.00 20.00 H new ATOM 0 HA ASN A 9 11.454 -4.287 -8.470 1.00 52.22 H new ATOM 0 HB2 ASN A 9 10.096 -2.589 -6.738 1.00 24.31 H new ATOM 0 HB3 ASN A 9 11.322 -3.279 -5.694 1.00 24.31 H new ATOM 0 HD21 ASN A 9 12.312 -0.617 -8.670 1.00 2.04 H new ATOM 0 HD22 ASN A 9 10.678 -1.265 -8.495 1.00 2.04 H new ATOM 156 N LEU A 10 10.988 -6.137 -5.805 1.00 3.40 N ATOM 157 CA LEU A 10 11.564 -7.208 -4.999 1.00 53.11 C ATOM 158 C LEU A 10 11.498 -8.541 -5.738 1.00 15.32 C ATOM 159 O LEU A 10 12.293 -9.445 -5.482 1.00 2.44 O ATOM 160 CB LEU A 10 10.830 -7.316 -3.661 1.00 63.41 C ATOM 161 CG LEU A 10 10.588 -8.734 -3.142 1.00 14.13 C ATOM 162 CD1 LEU A 10 10.524 -8.742 -1.622 1.00 63.22 C ATOM 163 CD2 LEU A 10 9.308 -9.307 -3.734 1.00 23.22 C ATOM 0 H LEU A 10 10.011 -5.931 -5.597 1.00 3.40 H new ATOM 0 HA LEU A 10 12.611 -6.968 -4.814 1.00 53.11 H new ATOM 0 HB2 LEU A 10 11.401 -6.768 -2.911 1.00 63.41 H new ATOM 0 HB3 LEU A 10 9.866 -6.816 -3.756 1.00 63.41 H new ATOM 0 HG LEU A 10 11.422 -9.362 -3.454 1.00 14.13 H new ATOM 0 HD11 LEU A 10 10.351 -9.759 -1.270 1.00 63.22 H new ATOM 0 HD12 LEU A 10 11.466 -8.373 -1.216 1.00 63.22 H new ATOM 0 HD13 LEU A 10 9.709 -8.100 -1.289 1.00 63.22 H new ATOM 0 HD21 LEU A 10 9.151 -10.317 -3.354 1.00 23.22 H new ATOM 0 HD22 LEU A 10 8.463 -8.678 -3.452 1.00 23.22 H new ATOM 0 HD23 LEU A 10 9.391 -9.337 -4.820 1.00 23.22 H new ATOM 175 N PHE A 11 10.545 -8.655 -6.657 1.00 72.12 N ATOM 176 CA PHE A 11 10.375 -9.877 -7.435 1.00 24.13 C ATOM 177 C PHE A 11 11.725 -10.418 -7.899 1.00 54.30 C ATOM 178 O PHE A 11 12.489 -9.719 -8.565 1.00 23.42 O ATOM 179 CB PHE A 11 9.474 -9.617 -8.643 1.00 41.14 C ATOM 180 CG PHE A 11 8.016 -9.847 -8.365 1.00 2.54 C ATOM 181 CD1 PHE A 11 7.616 -10.596 -7.270 1.00 62.12 C ATOM 182 CD2 PHE A 11 7.046 -9.313 -9.197 1.00 73.24 C ATOM 183 CE1 PHE A 11 6.275 -10.809 -7.010 1.00 64.05 C ATOM 184 CE2 PHE A 11 5.704 -9.522 -8.943 1.00 34.34 C ATOM 185 CZ PHE A 11 5.318 -10.272 -7.849 1.00 31.24 C ATOM 0 H PHE A 11 9.879 -7.916 -6.881 1.00 72.12 H new ATOM 0 HA PHE A 11 9.905 -10.623 -6.795 1.00 24.13 H new ATOM 0 HB2 PHE A 11 9.614 -8.589 -8.976 1.00 41.14 H new ATOM 0 HB3 PHE A 11 9.785 -10.263 -9.464 1.00 41.14 H new ATOM 0 HD1 PHE A 11 8.361 -11.018 -6.612 1.00 62.12 H new ATOM 0 HD2 PHE A 11 7.342 -8.726 -10.054 1.00 73.24 H new ATOM 0 HE1 PHE A 11 5.976 -11.394 -6.153 1.00 64.05 H new ATOM 0 HE2 PHE A 11 4.958 -9.099 -9.599 1.00 34.34 H new ATOM 0 HZ PHE A 11 4.270 -10.438 -7.650 1.00 31.24 H new ATOM 195 N ARG A 12 12.010 -11.666 -7.542 1.00 52.21 N ATOM 196 CA ARG A 12 13.267 -12.300 -7.920 1.00 72.21 C ATOM 197 C ARG A 12 13.597 -12.024 -9.384 1.00 11.51 C ATOM 198 O ARG A 12 14.598 -11.378 -9.695 1.00 11.42 O ATOM 199 CB ARG A 12 13.194 -13.809 -7.679 1.00 72.10 C ATOM 200 CG ARG A 12 12.761 -14.181 -6.270 1.00 42.41 C ATOM 201 CD ARG A 12 13.254 -13.166 -5.250 1.00 62.13 C ATOM 202 NE ARG A 12 13.287 -13.720 -3.899 1.00 43.23 N ATOM 203 CZ ARG A 12 13.534 -12.995 -2.814 1.00 13.12 C ATOM 204 NH1 ARG A 12 13.767 -11.694 -2.920 1.00 60.11 N ATOM 205 NH2 ARG A 12 13.547 -13.571 -1.619 1.00 33.14 N ATOM 0 H ARG A 12 11.388 -12.258 -6.992 1.00 52.21 H new ATOM 0 HA ARG A 12 14.058 -11.877 -7.301 1.00 72.21 H new ATOM 0 HB2 ARG A 12 12.497 -14.249 -8.392 1.00 72.10 H new ATOM 0 HB3 ARG A 12 14.172 -14.248 -7.877 1.00 72.10 H new ATOM 0 HG2 ARG A 12 11.674 -14.243 -6.227 1.00 42.41 H new ATOM 0 HG3 ARG A 12 13.147 -15.169 -6.018 1.00 42.41 H new ATOM 0 HD2 ARG A 12 14.252 -12.828 -5.528 1.00 62.13 H new ATOM 0 HD3 ARG A 12 12.605 -12.290 -5.267 1.00 62.13 H new ATOM 0 HE ARG A 12 13.111 -14.718 -3.782 1.00 43.23 H new ATOM 0 HH11 ARG A 12 13.757 -11.247 -3.837 1.00 60.11 H new ATOM 0 HH12 ARG A 12 13.956 -11.140 -2.085 1.00 60.11 H new ATOM 0 HH21 ARG A 12 13.367 -14.571 -1.533 1.00 33.14 H new ATOM 0 HH22 ARG A 12 13.737 -13.014 -0.786 1.00 33.14 H new ATOM 219 N LYS A 13 12.749 -12.517 -10.280 1.00 32.22 N ATOM 220 CA LYS A 13 12.948 -12.324 -11.711 1.00 45.51 C ATOM 221 C LYS A 13 11.868 -11.418 -12.293 1.00 41.24 C ATOM 222 O LYS A 13 12.084 -10.220 -12.483 1.00 54.11 O ATOM 223 CB LYS A 13 12.943 -13.672 -12.435 1.00 1.13 C ATOM 224 CG LYS A 13 12.605 -14.846 -11.532 1.00 3.44 C ATOM 225 CD LYS A 13 13.224 -16.137 -12.040 1.00 44.31 C ATOM 226 CE LYS A 13 14.736 -16.134 -11.873 1.00 2.34 C ATOM 227 NZ LYS A 13 15.137 -15.879 -10.461 1.00 63.13 N ATOM 0 H LYS A 13 11.916 -13.054 -10.040 1.00 32.22 H new ATOM 0 HA LYS A 13 13.916 -11.845 -11.856 1.00 45.51 H new ATOM 0 HB2 LYS A 13 12.222 -13.634 -13.252 1.00 1.13 H new ATOM 0 HB3 LYS A 13 13.923 -13.839 -12.882 1.00 1.13 H new ATOM 0 HG2 LYS A 13 12.961 -14.644 -10.522 1.00 3.44 H new ATOM 0 HG3 LYS A 13 11.523 -14.960 -11.471 1.00 3.44 H new ATOM 0 HD2 LYS A 13 12.799 -16.983 -11.500 1.00 44.31 H new ATOM 0 HD3 LYS A 13 12.973 -16.273 -13.092 1.00 44.31 H new ATOM 0 HE2 LYS A 13 15.139 -17.093 -12.198 1.00 2.34 H new ATOM 0 HE3 LYS A 13 15.171 -15.371 -12.518 1.00 2.34 H new ATOM 0 HZ1 LYS A 13 15.585 -14.943 -10.391 1.00 63.13 H new ATOM 0 HZ2 LYS A 13 14.295 -15.906 -9.851 1.00 63.13 H new ATOM 0 HZ3 LYS A 13 15.811 -16.609 -10.154 1.00 63.13 H new ATOM 241 N LEU A 14 10.706 -11.996 -12.574 1.00 34.30 N ATOM 242 CA LEU A 14 9.590 -11.241 -13.133 1.00 43.45 C ATOM 243 C LEU A 14 8.461 -11.104 -12.117 1.00 73.45 C ATOM 244 O LEU A 14 8.493 -10.231 -11.250 1.00 33.02 O ATOM 245 CB LEU A 14 9.072 -11.922 -14.401 1.00 51.22 C ATOM 246 CG LEU A 14 7.799 -11.331 -15.008 1.00 34.22 C ATOM 247 CD1 LEU A 14 8.126 -10.524 -16.255 1.00 31.24 C ATOM 248 CD2 LEU A 14 6.801 -12.434 -15.331 1.00 14.34 C ATOM 0 H LEU A 14 10.512 -12.986 -12.424 1.00 34.30 H new ATOM 0 HA LEU A 14 9.949 -10.243 -13.385 1.00 43.45 H new ATOM 0 HB2 LEU A 14 9.859 -11.889 -15.154 1.00 51.22 H new ATOM 0 HB3 LEU A 14 8.890 -12.973 -14.176 1.00 51.22 H new ATOM 0 HG LEU A 14 7.347 -10.662 -14.276 1.00 34.22 H new ATOM 0 HD11 LEU A 14 7.208 -10.112 -16.673 1.00 31.24 H new ATOM 0 HD12 LEU A 14 8.804 -9.711 -15.995 1.00 31.24 H new ATOM 0 HD13 LEU A 14 8.602 -11.171 -16.992 1.00 31.24 H new ATOM 0 HD21 LEU A 14 5.901 -11.996 -15.762 1.00 14.34 H new ATOM 0 HD22 LEU A 14 7.244 -13.128 -16.045 1.00 14.34 H new ATOM 0 HD23 LEU A 14 6.542 -12.969 -14.417 1.00 14.34 H new ATOM 260 N THR A 15 7.463 -11.975 -12.229 1.00 74.45 N ATOM 261 CA THR A 15 6.323 -11.953 -11.321 1.00 24.53 C ATOM 262 C THR A 15 5.977 -13.358 -10.840 1.00 13.23 C ATOM 263 O THR A 15 5.798 -13.589 -9.643 1.00 44.23 O ATOM 264 CB THR A 15 5.083 -11.331 -11.990 1.00 21.35 C ATOM 265 OG1 THR A 15 5.084 -9.912 -11.799 1.00 60.13 O ATOM 266 CG2 THR A 15 3.805 -11.924 -11.416 1.00 73.04 C ATOM 0 H THR A 15 7.421 -12.705 -12.940 1.00 74.45 H new ATOM 0 HA THR A 15 6.611 -11.340 -10.467 1.00 24.53 H new ATOM 0 HB THR A 15 5.122 -11.554 -13.056 1.00 21.35 H new ATOM 0 HG1 THR A 15 5.703 -9.680 -11.076 1.00 60.13 H new ATOM 0 HG21 THR A 15 2.942 -11.470 -11.903 1.00 73.04 H new ATOM 0 HG22 THR A 15 3.794 -13.000 -11.588 1.00 73.04 H new ATOM 0 HG23 THR A 15 3.762 -11.727 -10.345 1.00 73.04 H new ATOM 274 N HIS A 16 5.883 -14.294 -11.779 1.00 10.21 N ATOM 275 CA HIS A 16 5.559 -15.677 -11.450 1.00 34.31 C ATOM 276 C HIS A 16 6.576 -16.635 -12.063 1.00 50.54 C ATOM 277 O HIS A 16 6.316 -17.831 -12.195 1.00 41.44 O ATOM 278 CB HIS A 16 4.153 -16.025 -11.942 1.00 1.55 C ATOM 279 CG HIS A 16 3.730 -15.243 -13.148 1.00 25.54 C ATOM 280 ND1 HIS A 16 2.693 -14.394 -13.333 1.00 75.20 N flip ATOM 281 CD2 HIS A 16 4.406 -15.290 -14.349 1.00 42.03 C flip ATOM 282 CE1 HIS A 16 2.760 -13.947 -14.630 1.00 52.11 C flip ATOM 283 NE2 HIS A 16 3.803 -14.502 -15.221 1.00 4.52 N flip ATOM 0 H HIS A 16 6.027 -14.120 -12.774 1.00 10.21 H new ATOM 0 HA HIS A 16 5.594 -15.783 -10.366 1.00 34.31 H new ATOM 0 HB2 HIS A 16 4.112 -17.089 -12.176 1.00 1.55 H new ATOM 0 HB3 HIS A 16 3.441 -15.848 -11.136 1.00 1.55 H new ATOM 0 HD2 HIS A 16 5.290 -15.879 -14.546 1.00 42.03 H new ATOM 0 HE1 HIS A 16 2.072 -13.254 -15.092 1.00 52.11 H new ATOM 0 HE2 HIS A 16 4.093 -14.348 -16.187 1.00 4.52 H new ATOM 291 N ARG A 17 7.734 -16.100 -12.437 1.00 11.11 N ATOM 292 CA ARG A 17 8.789 -16.906 -13.038 1.00 61.43 C ATOM 293 C ARG A 17 9.083 -18.139 -12.188 1.00 12.10 C ATOM 294 O ARG A 17 8.732 -19.260 -12.558 1.00 54.03 O ATOM 295 CB ARG A 17 10.062 -16.075 -13.207 1.00 62.12 C ATOM 296 CG ARG A 17 10.435 -15.821 -14.659 1.00 2.55 C ATOM 297 CD ARG A 17 9.286 -15.187 -15.426 1.00 53.23 C ATOM 298 NE ARG A 17 8.669 -16.124 -16.361 1.00 21.30 N ATOM 299 CZ ARG A 17 7.948 -15.748 -17.411 1.00 14.22 C ATOM 300 NH1 ARG A 17 7.754 -14.460 -17.659 1.00 14.14 N ATOM 301 NH2 ARG A 17 7.419 -16.661 -18.216 1.00 12.42 N ATOM 0 H ARG A 17 7.965 -15.112 -12.334 1.00 11.11 H new ATOM 0 HA ARG A 17 8.445 -17.235 -14.019 1.00 61.43 H new ATOM 0 HB2 ARG A 17 9.931 -15.118 -12.702 1.00 62.12 H new ATOM 0 HB3 ARG A 17 10.888 -16.586 -12.713 1.00 62.12 H new ATOM 0 HG2 ARG A 17 11.307 -15.169 -14.703 1.00 2.55 H new ATOM 0 HG3 ARG A 17 10.716 -16.761 -15.134 1.00 2.55 H new ATOM 0 HD2 ARG A 17 8.534 -14.829 -14.722 1.00 53.23 H new ATOM 0 HD3 ARG A 17 9.651 -14.317 -15.972 1.00 53.23 H new ATOM 0 HE ARG A 17 8.799 -17.123 -16.199 1.00 21.30 H new ATOM 0 HH11 ARG A 17 8.159 -13.755 -17.043 1.00 14.14 H new ATOM 0 HH12 ARG A 17 7.200 -14.174 -18.466 1.00 14.14 H new ATOM 0 HH21 ARG A 17 7.566 -17.653 -18.029 1.00 12.42 H new ATOM 0 HH22 ARG A 17 6.865 -16.371 -19.022 1.00 12.42 H new ATOM 315 N LEU A 18 9.729 -17.924 -11.047 1.00 41.04 N ATOM 316 CA LEU A 18 10.071 -19.017 -10.144 1.00 31.20 C ATOM 317 C LEU A 18 9.526 -18.756 -8.743 1.00 63.42 C ATOM 318 O LEU A 18 10.087 -19.223 -7.751 1.00 52.21 O ATOM 319 CB LEU A 18 11.588 -19.203 -10.087 1.00 42.33 C ATOM 320 CG LEU A 18 12.329 -18.363 -9.046 1.00 53.52 C ATOM 321 CD1 LEU A 18 13.830 -18.424 -9.280 1.00 61.24 C ATOM 322 CD2 LEU A 18 11.841 -16.922 -9.079 1.00 13.53 C ATOM 0 H LEU A 18 10.026 -17.003 -10.726 1.00 41.04 H new ATOM 0 HA LEU A 18 9.614 -19.929 -10.528 1.00 31.20 H new ATOM 0 HB2 LEU A 18 11.798 -20.255 -9.892 1.00 42.33 H new ATOM 0 HB3 LEU A 18 11.999 -18.973 -11.070 1.00 42.33 H new ATOM 0 HG LEU A 18 12.119 -18.775 -8.059 1.00 53.52 H new ATOM 0 HD11 LEU A 18 14.340 -17.820 -8.529 1.00 61.24 H new ATOM 0 HD12 LEU A 18 14.168 -19.458 -9.205 1.00 61.24 H new ATOM 0 HD13 LEU A 18 14.059 -18.038 -10.273 1.00 61.24 H new ATOM 0 HD21 LEU A 18 12.379 -16.338 -8.332 1.00 13.53 H new ATOM 0 HD22 LEU A 18 12.021 -16.500 -10.068 1.00 13.53 H new ATOM 0 HD23 LEU A 18 10.773 -16.894 -8.861 1.00 13.53 H new ATOM 334 N PHE A 19 8.429 -18.010 -8.670 1.00 23.01 N ATOM 335 CA PHE A 19 7.808 -17.688 -7.391 1.00 33.24 C ATOM 336 C PHE A 19 6.882 -18.813 -6.937 1.00 61.43 C ATOM 337 O PHE A 19 6.130 -18.663 -5.974 1.00 40.13 O ATOM 338 CB PHE A 19 7.023 -16.379 -7.496 1.00 4.42 C ATOM 339 CG PHE A 19 7.804 -15.262 -8.128 1.00 13.30 C ATOM 340 CD1 PHE A 19 7.977 -15.211 -9.502 1.00 23.14 C ATOM 341 CD2 PHE A 19 8.364 -14.263 -7.348 1.00 40.44 C ATOM 342 CE1 PHE A 19 8.695 -14.184 -10.087 1.00 35.53 C ATOM 343 CE2 PHE A 19 9.082 -13.233 -7.928 1.00 32.42 C ATOM 344 CZ PHE A 19 9.248 -13.195 -9.298 1.00 43.14 C ATOM 0 H PHE A 19 7.952 -17.617 -9.481 1.00 23.01 H new ATOM 0 HA PHE A 19 8.600 -17.571 -6.651 1.00 33.24 H new ATOM 0 HB2 PHE A 19 6.117 -16.553 -8.077 1.00 4.42 H new ATOM 0 HB3 PHE A 19 6.708 -16.072 -6.499 1.00 4.42 H new ATOM 0 HD1 PHE A 19 7.546 -15.982 -10.123 1.00 23.14 H new ATOM 0 HD2 PHE A 19 8.238 -14.289 -6.276 1.00 40.44 H new ATOM 0 HE1 PHE A 19 8.823 -14.156 -11.159 1.00 35.53 H new ATOM 0 HE2 PHE A 19 9.512 -12.459 -7.310 1.00 32.42 H new ATOM 0 HZ PHE A 19 9.810 -12.392 -9.752 1.00 43.14 H new ATOM 354 N ARG A 20 6.943 -19.940 -7.639 1.00 70.40 N ATOM 355 CA ARG A 20 6.110 -21.091 -7.311 1.00 14.33 C ATOM 356 C ARG A 20 6.964 -22.336 -7.091 1.00 52.03 C ATOM 357 O ARG A 20 6.441 -23.439 -6.933 1.00 61.43 O ATOM 358 CB ARG A 20 5.094 -21.346 -8.426 1.00 34.15 C ATOM 359 CG ARG A 20 5.724 -21.800 -9.732 1.00 21.11 C ATOM 360 CD ARG A 20 5.125 -21.070 -10.923 1.00 54.43 C ATOM 361 NE ARG A 20 5.244 -21.843 -12.156 1.00 74.22 N ATOM 362 CZ ARG A 20 4.461 -22.874 -12.456 1.00 11.24 C ATOM 363 NH1 ARG A 20 3.507 -23.252 -11.616 1.00 22.11 N ATOM 364 NH2 ARG A 20 4.631 -23.528 -13.597 1.00 60.05 N ATOM 0 H ARG A 20 7.561 -20.081 -8.439 1.00 70.40 H new ATOM 0 HA ARG A 20 5.577 -20.870 -6.386 1.00 14.33 H new ATOM 0 HB2 ARG A 20 4.384 -22.103 -8.093 1.00 34.15 H new ATOM 0 HB3 ARG A 20 4.526 -20.433 -8.604 1.00 34.15 H new ATOM 0 HG2 ARG A 20 6.799 -21.624 -9.699 1.00 21.11 H new ATOM 0 HG3 ARG A 20 5.581 -22.874 -9.852 1.00 21.11 H new ATOM 0 HD2 ARG A 20 4.074 -20.859 -10.727 1.00 54.43 H new ATOM 0 HD3 ARG A 20 5.625 -20.109 -11.048 1.00 54.43 H new ATOM 0 HE ARG A 20 5.968 -21.577 -12.824 1.00 74.22 H new ATOM 0 HH11 ARG A 20 3.373 -22.751 -10.738 1.00 22.11 H new ATOM 0 HH12 ARG A 20 2.907 -24.044 -11.848 1.00 22.11 H new ATOM 0 HH21 ARG A 20 5.364 -23.240 -14.246 1.00 60.05 H new ATOM 0 HH22 ARG A 20 4.029 -24.319 -13.826 1.00 60.05 H new ATOM 378 N ARG A 21 8.280 -22.151 -7.084 1.00 12.35 N ATOM 379 CA ARG A 21 9.206 -23.259 -6.885 1.00 42.25 C ATOM 380 C ARG A 21 9.395 -23.551 -5.400 1.00 2.53 C ATOM 381 O ARG A 21 9.210 -24.681 -4.951 1.00 15.44 O ATOM 382 CB ARG A 21 10.557 -22.943 -7.530 1.00 62.41 C ATOM 383 CG ARG A 21 10.473 -22.686 -9.026 1.00 22.22 C ATOM 384 CD ARG A 21 9.861 -23.868 -9.761 1.00 32.32 C ATOM 385 NE ARG A 21 10.592 -24.191 -10.983 1.00 55.35 N ATOM 386 CZ ARG A 21 10.462 -23.512 -12.118 1.00 0.43 C ATOM 387 NH1 ARG A 21 9.635 -22.478 -12.184 1.00 53.35 N ATOM 388 NH2 ARG A 21 11.161 -23.866 -13.188 1.00 64.12 N ATOM 0 H ARG A 21 8.729 -21.244 -7.214 1.00 12.35 H new ATOM 0 HA ARG A 21 8.782 -24.144 -7.359 1.00 42.25 H new ATOM 0 HB2 ARG A 21 10.986 -22.067 -7.043 1.00 62.41 H new ATOM 0 HB3 ARG A 21 11.239 -23.774 -7.350 1.00 62.41 H new ATOM 0 HG2 ARG A 21 9.876 -21.793 -9.210 1.00 22.22 H new ATOM 0 HG3 ARG A 21 11.470 -22.489 -9.419 1.00 22.22 H new ATOM 0 HD2 ARG A 21 9.851 -24.738 -9.104 1.00 32.32 H new ATOM 0 HD3 ARG A 21 8.823 -23.643 -10.008 1.00 32.32 H new ATOM 0 HE ARG A 21 11.237 -24.981 -10.965 1.00 55.35 H new ATOM 0 HH11 ARG A 21 9.097 -22.202 -11.363 1.00 53.35 H new ATOM 0 HH12 ARG A 21 9.537 -21.958 -13.056 1.00 53.35 H new ATOM 0 HH21 ARG A 21 11.799 -24.660 -13.140 1.00 64.12 H new ATOM 0 HH22 ARG A 21 11.060 -23.344 -14.059 1.00 64.12 H new ATOM 402 N ASN A 22 9.766 -22.523 -4.643 1.00 2.03 N ATOM 403 CA ASN A 22 9.982 -22.669 -3.208 1.00 35.33 C ATOM 404 C ASN A 22 9.100 -21.702 -2.424 1.00 34.11 C ATOM 405 O ASN A 22 8.272 -22.118 -1.612 1.00 43.24 O ATOM 406 CB ASN A 22 11.453 -22.428 -2.865 1.00 11.15 C ATOM 407 CG ASN A 22 12.158 -23.695 -2.420 1.00 43.31 C ATOM 408 OD1 ASN A 22 12.908 -24.302 -3.185 1.00 74.11 O ATOM 409 ND2 ASN A 22 11.921 -24.099 -1.178 1.00 33.22 N ATOM 0 H ASN A 22 9.923 -21.580 -4.999 1.00 2.03 H new ATOM 0 HA ASN A 22 9.713 -23.687 -2.927 1.00 35.33 H new ATOM 0 HB2 ASN A 22 11.964 -22.018 -3.736 1.00 11.15 H new ATOM 0 HB3 ASN A 22 11.521 -21.681 -2.074 1.00 11.15 H new ATOM 0 HD21 ASN A 22 12.368 -24.944 -0.823 1.00 33.22 H new ATOM 0 HD22 ASN A 22 11.292 -23.564 -0.579 1.00 33.22 H new ATOM 416 N PHE A 23 9.282 -20.409 -2.673 1.00 20.53 N ATOM 417 CA PHE A 23 8.504 -19.382 -1.990 1.00 74.34 C ATOM 418 C PHE A 23 7.226 -19.065 -2.763 1.00 22.34 C ATOM 419 O PHE A 23 7.235 -18.264 -3.696 1.00 14.21 O ATOM 420 CB PHE A 23 9.337 -18.111 -1.818 1.00 23.02 C ATOM 421 CG PHE A 23 10.025 -17.670 -3.078 1.00 5.31 C ATOM 422 CD1 PHE A 23 9.513 -16.628 -3.834 1.00 44.12 C ATOM 423 CD2 PHE A 23 11.184 -18.297 -3.506 1.00 61.33 C ATOM 424 CE1 PHE A 23 10.144 -16.219 -4.994 1.00 63.01 C ATOM 425 CE2 PHE A 23 11.820 -17.893 -4.665 1.00 14.50 C ATOM 426 CZ PHE A 23 11.298 -16.853 -5.410 1.00 65.14 C ATOM 0 H PHE A 23 9.961 -20.048 -3.343 1.00 20.53 H new ATOM 0 HA PHE A 23 8.229 -19.763 -1.007 1.00 74.34 H new ATOM 0 HB2 PHE A 23 8.690 -17.307 -1.466 1.00 23.02 H new ATOM 0 HB3 PHE A 23 10.086 -18.279 -1.044 1.00 23.02 H new ATOM 0 HD1 PHE A 23 8.610 -16.129 -3.513 1.00 44.12 H new ATOM 0 HD2 PHE A 23 11.595 -19.111 -2.927 1.00 61.33 H new ATOM 0 HE1 PHE A 23 9.735 -15.405 -5.574 1.00 63.01 H new ATOM 0 HE2 PHE A 23 12.723 -18.389 -4.988 1.00 14.50 H new ATOM 0 HZ PHE A 23 11.792 -16.536 -6.317 1.00 65.14 H new ATOM 436 N GLY A 24 6.128 -19.702 -2.366 1.00 3.12 N ATOM 437 CA GLY A 24 4.858 -19.476 -3.031 1.00 4.22 C ATOM 438 C GLY A 24 4.594 -18.006 -3.292 1.00 20.25 C ATOM 439 O GLY A 24 4.974 -17.476 -4.335 1.00 44.54 O ATOM 0 H GLY A 24 6.096 -20.370 -1.596 1.00 3.12 H new ATOM 0 HA2 GLY A 24 4.845 -20.018 -3.977 1.00 4.22 H new ATOM 0 HA3 GLY A 24 4.053 -19.884 -2.419 1.00 4.22 H new ATOM 443 N TYR A 25 3.939 -17.347 -2.342 1.00 63.21 N ATOM 444 CA TYR A 25 3.621 -15.931 -2.476 1.00 14.32 C ATOM 445 C TYR A 25 3.909 -15.182 -1.178 1.00 62.40 C ATOM 446 O TYR A 25 3.093 -15.175 -0.256 1.00 54.42 O ATOM 447 CB TYR A 25 2.152 -15.751 -2.865 1.00 62.42 C ATOM 448 CG TYR A 25 1.942 -14.780 -4.004 1.00 42.53 C ATOM 449 CD1 TYR A 25 1.323 -13.554 -3.792 1.00 43.40 C ATOM 450 CD2 TYR A 25 2.361 -15.087 -5.293 1.00 24.24 C ATOM 451 CE1 TYR A 25 1.129 -12.663 -4.830 1.00 15.43 C ATOM 452 CE2 TYR A 25 2.172 -14.202 -6.336 1.00 2.21 C ATOM 453 CZ TYR A 25 1.555 -12.991 -6.100 1.00 21.14 C ATOM 454 OH TYR A 25 1.363 -12.107 -7.137 1.00 5.05 O ATOM 0 H TYR A 25 3.618 -17.771 -1.471 1.00 63.21 H new ATOM 0 HA TYR A 25 4.252 -15.516 -3.262 1.00 14.32 H new ATOM 0 HB2 TYR A 25 1.737 -16.720 -3.143 1.00 62.42 H new ATOM 0 HB3 TYR A 25 1.594 -15.404 -1.995 1.00 62.42 H new ATOM 0 HD1 TYR A 25 0.988 -13.293 -2.799 1.00 43.40 H new ATOM 0 HD2 TYR A 25 2.843 -16.035 -5.482 1.00 24.24 H new ATOM 0 HE1 TYR A 25 0.646 -11.714 -4.648 1.00 15.43 H new ATOM 0 HE2 TYR A 25 2.505 -14.457 -7.331 1.00 2.21 H new ATOM 0 HH TYR A 25 1.721 -12.491 -7.964 1.00 5.05 H new ATOM 464 N THR A 26 5.078 -14.552 -1.113 1.00 62.51 N ATOM 465 CA THR A 26 5.477 -13.801 0.070 1.00 31.24 C ATOM 466 C THR A 26 4.854 -12.410 0.074 1.00 33.02 C ATOM 467 O THR A 26 4.913 -11.695 1.075 1.00 11.23 O ATOM 468 CB THR A 26 7.009 -13.665 0.160 1.00 74.50 C ATOM 469 OG1 THR A 26 7.412 -13.568 1.530 1.00 4.23 O ATOM 470 CG2 THR A 26 7.489 -12.441 -0.604 1.00 50.20 C ATOM 0 H THR A 26 5.765 -14.547 -1.867 1.00 62.51 H new ATOM 0 HA THR A 26 5.118 -14.360 0.934 1.00 31.24 H new ATOM 0 HB THR A 26 7.458 -14.552 -0.288 1.00 74.50 H new ATOM 0 HG1 THR A 26 8.387 -13.483 1.579 1.00 4.23 H new ATOM 0 HG21 THR A 26 8.574 -12.366 -0.526 1.00 50.20 H new ATOM 0 HG22 THR A 26 7.206 -12.533 -1.653 1.00 50.20 H new ATOM 0 HG23 THR A 26 7.032 -11.546 -0.182 1.00 50.20 H new ATOM 478 N LEU A 27 4.256 -12.032 -1.050 1.00 51.31 N ATOM 479 CA LEU A 27 3.620 -10.725 -1.176 1.00 41.31 C ATOM 480 C LEU A 27 2.345 -10.657 -0.342 1.00 52.11 C ATOM 481 O LEU A 27 1.844 -9.573 -0.043 1.00 53.23 O ATOM 482 CB LEU A 27 3.300 -10.431 -2.643 1.00 2.32 C ATOM 483 CG LEU A 27 4.067 -11.258 -3.676 1.00 14.52 C ATOM 484 CD1 LEU A 27 3.702 -10.821 -5.086 1.00 52.21 C ATOM 485 CD2 LEU A 27 5.566 -11.137 -3.449 1.00 45.32 C ATOM 0 H LEU A 27 4.198 -12.612 -1.887 1.00 51.31 H new ATOM 0 HA LEU A 27 4.316 -9.973 -0.804 1.00 41.31 H new ATOM 0 HB2 LEU A 27 2.233 -10.589 -2.800 1.00 2.32 H new ATOM 0 HB3 LEU A 27 3.497 -9.376 -2.833 1.00 2.32 H new ATOM 0 HG LEU A 27 3.786 -12.304 -3.558 1.00 14.52 H new ATOM 0 HD11 LEU A 27 4.257 -11.420 -5.808 1.00 52.21 H new ATOM 0 HD12 LEU A 27 2.633 -10.960 -5.245 1.00 52.21 H new ATOM 0 HD13 LEU A 27 3.954 -9.769 -5.218 1.00 52.21 H new ATOM 0 HD21 LEU A 27 6.096 -11.732 -4.193 1.00 45.32 H new ATOM 0 HD22 LEU A 27 5.865 -10.093 -3.540 1.00 45.32 H new ATOM 0 HD23 LEU A 27 5.813 -11.500 -2.451 1.00 45.32 H new ATOM 497 N ARG A 28 1.826 -11.822 0.032 1.00 10.21 N ATOM 498 CA ARG A 28 0.610 -11.895 0.833 1.00 53.52 C ATOM 499 C ARG A 28 0.840 -11.313 2.225 1.00 73.52 C ATOM 500 O ARG A 28 -0.110 -11.055 2.965 1.00 43.55 O ATOM 501 CB ARG A 28 0.134 -13.344 0.946 1.00 70.03 C ATOM 502 CG ARG A 28 1.036 -14.216 1.803 1.00 24.21 C ATOM 503 CD ARG A 28 0.796 -15.695 1.540 1.00 11.50 C ATOM 504 NE ARG A 28 -0.545 -16.111 1.941 1.00 11.14 N ATOM 505 CZ ARG A 28 -1.131 -17.221 1.507 1.00 25.53 C ATOM 506 NH1 ARG A 28 -0.496 -18.023 0.663 1.00 1.11 N ATOM 507 NH2 ARG A 28 -2.353 -17.533 1.918 1.00 12.43 N ATOM 0 H ARG A 28 2.229 -12.728 -0.207 1.00 10.21 H new ATOM 0 HA ARG A 28 -0.159 -11.306 0.334 1.00 53.52 H new ATOM 0 HB2 ARG A 28 -0.872 -13.355 1.365 1.00 70.03 H new ATOM 0 HB3 ARG A 28 0.069 -13.775 -0.053 1.00 70.03 H new ATOM 0 HG2 ARG A 28 2.079 -13.974 1.599 1.00 24.21 H new ATOM 0 HG3 ARG A 28 0.859 -13.999 2.856 1.00 24.21 H new ATOM 0 HD2 ARG A 28 0.938 -15.902 0.479 1.00 11.50 H new ATOM 0 HD3 ARG A 28 1.536 -16.284 2.082 1.00 11.50 H new ATOM 0 HE ARG A 28 -1.060 -15.516 2.590 1.00 11.14 H new ATOM 0 HH11 ARG A 28 0.444 -17.788 0.346 1.00 1.11 H new ATOM 0 HH12 ARG A 28 -0.948 -18.875 0.331 1.00 1.11 H new ATOM 0 HH21 ARG A 28 -2.844 -16.920 2.569 1.00 12.43 H new ATOM 0 HH22 ARG A 28 -2.801 -18.386 1.583 1.00 12.43 H new