USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 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+ 169:sc= -0.0746 (180deg=-0.238) 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 90:sc= -0.522 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-6.8!) USER MOD Single : A 9 ASN : amide:sc=-0.00483 K(o=-0.0048,f=-0.59) USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= -0.797 (180deg=-0.812) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.908 K(o=-0.91,f=-2) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.0304 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.685 -1.237 1.162 1.00 1.24 N ATOM 2 CA LYS A 1 1.659 -0.837 0.154 1.00 62.12 C ATOM 3 C LYS A 1 2.771 -1.874 0.030 1.00 3.25 C ATOM 4 O LYS A 1 3.888 -1.555 -0.379 1.00 11.23 O ATOM 5 CB LYS A 1 2.256 0.528 0.504 1.00 24.34 C ATOM 6 CG LYS A 1 2.426 1.444 -0.695 1.00 71.32 C ATOM 7 CD LYS A 1 2.117 2.889 -0.341 1.00 73.24 C ATOM 8 CE LYS A 1 1.847 3.722 -1.585 1.00 72.42 C ATOM 9 NZ LYS A 1 0.732 4.687 -1.375 1.00 63.33 N ATOM 0 H1 LYS A 1 0.046 -0.441 1.363 1.00 1.24 H new ATOM 0 H2 LYS A 1 0.132 -2.044 0.809 1.00 1.24 H new ATOM 0 H3 LYS A 1 1.181 -1.511 2.034 1.00 1.24 H new ATOM 0 HA LYS A 1 1.144 -0.766 -0.804 1.00 62.12 H new ATOM 0 HB2 LYS A 1 1.615 1.018 1.237 1.00 24.34 H new ATOM 0 HB3 LYS A 1 3.226 0.380 0.978 1.00 24.34 H new ATOM 0 HG2 LYS A 1 3.447 1.370 -1.068 1.00 71.32 H new ATOM 0 HG3 LYS A 1 1.768 1.117 -1.500 1.00 71.32 H new ATOM 0 HD2 LYS A 1 1.250 2.926 0.318 1.00 73.24 H new ATOM 0 HD3 LYS A 1 2.954 3.317 0.210 1.00 73.24 H new ATOM 0 HE2 LYS A 1 2.751 4.266 -1.861 1.00 72.42 H new ATOM 0 HE3 LYS A 1 1.604 3.062 -2.418 1.00 72.42 H new ATOM 0 HZ1 LYS A 1 0.579 5.236 -2.245 1.00 63.33 H new ATOM 0 HZ2 LYS A 1 -0.137 4.167 -1.136 1.00 63.33 H new ATOM 0 HZ3 LYS A 1 0.974 5.333 -0.597 1.00 63.33 H new ATOM 23 N TYR A 2 2.459 -3.115 0.385 1.00 35.12 N ATOM 24 CA TYR A 2 3.432 -4.198 0.315 1.00 70.31 C ATOM 25 C TYR A 2 2.996 -5.258 -0.692 1.00 41.15 C ATOM 26 O TYR A 2 3.827 -5.956 -1.273 1.00 55.11 O ATOM 27 CB TYR A 2 3.618 -4.835 1.693 1.00 2.02 C ATOM 28 CG TYR A 2 4.843 -5.716 1.793 1.00 41.22 C ATOM 29 CD1 TYR A 2 5.955 -5.312 2.521 1.00 25.23 C ATOM 30 CD2 TYR A 2 4.889 -6.951 1.158 1.00 13.30 C ATOM 31 CE1 TYR A 2 7.077 -6.113 2.615 1.00 62.14 C ATOM 32 CE2 TYR A 2 6.006 -7.759 1.247 1.00 15.12 C ATOM 33 CZ TYR A 2 7.097 -7.336 1.976 1.00 2.33 C ATOM 34 OH TYR A 2 8.212 -8.137 2.066 1.00 21.23 O ATOM 0 H TYR A 2 1.539 -3.396 0.724 1.00 35.12 H new ATOM 0 HA TYR A 2 4.382 -3.777 -0.015 1.00 70.31 H new ATOM 0 HB2 TYR A 2 3.686 -4.046 2.442 1.00 2.02 H new ATOM 0 HB3 TYR A 2 2.735 -5.427 1.933 1.00 2.02 H new ATOM 0 HD1 TYR A 2 5.942 -4.355 3.022 1.00 25.23 H new ATOM 0 HD2 TYR A 2 4.037 -7.285 0.585 1.00 13.30 H new ATOM 0 HE1 TYR A 2 7.933 -5.784 3.185 1.00 62.14 H new ATOM 0 HE2 TYR A 2 6.024 -8.717 0.748 1.00 15.12 H new ATOM 0 HH TYR A 2 8.063 -8.963 1.561 1.00 21.23 H new ATOM 44 N GLU A 3 1.687 -5.370 -0.894 1.00 71.50 N ATOM 45 CA GLU A 3 1.140 -6.345 -1.831 1.00 11.20 C ATOM 46 C GLU A 3 1.968 -6.392 -3.112 1.00 20.21 C ATOM 47 O GLU A 3 2.748 -7.321 -3.325 1.00 74.22 O ATOM 48 CB GLU A 3 -0.315 -6.005 -2.163 1.00 65.13 C ATOM 49 CG GLU A 3 -1.292 -6.370 -1.059 1.00 13.52 C ATOM 50 CD GLU A 3 -2.708 -6.554 -1.570 1.00 41.22 C ATOM 51 OE1 GLU A 3 -2.951 -6.261 -2.760 1.00 20.12 O ATOM 52 OE2 GLU A 3 -3.572 -6.990 -0.782 1.00 12.13 O ATOM 0 H GLU A 3 0.986 -4.799 -0.422 1.00 71.50 H new ATOM 0 HA GLU A 3 1.178 -7.326 -1.358 1.00 11.20 H new ATOM 0 HB2 GLU A 3 -0.392 -4.937 -2.367 1.00 65.13 H new ATOM 0 HB3 GLU A 3 -0.601 -6.525 -3.077 1.00 65.13 H new ATOM 0 HG2 GLU A 3 -0.962 -7.290 -0.576 1.00 13.52 H new ATOM 0 HG3 GLU A 3 -1.283 -5.589 -0.298 1.00 13.52 H new ATOM 59 N ILE A 4 1.792 -5.385 -3.960 1.00 44.05 N ATOM 60 CA ILE A 4 2.523 -5.311 -5.219 1.00 61.25 C ATOM 61 C ILE A 4 3.099 -3.917 -5.440 1.00 51.50 C ATOM 62 O ILE A 4 4.152 -3.757 -6.058 1.00 70.45 O ATOM 63 CB ILE A 4 1.624 -5.678 -6.415 1.00 12.03 C ATOM 64 CG1 ILE A 4 2.463 -5.832 -7.685 1.00 5.45 C ATOM 65 CG2 ILE A 4 0.546 -4.622 -6.610 1.00 61.14 C ATOM 66 CD1 ILE A 4 1.645 -5.815 -8.956 1.00 54.32 C ATOM 0 H ILE A 4 1.150 -4.609 -3.798 1.00 44.05 H new ATOM 0 HA ILE A 4 3.338 -6.032 -5.153 1.00 61.25 H new ATOM 0 HB ILE A 4 1.138 -6.631 -6.206 1.00 12.03 H new ATOM 0 HG12 ILE A 4 3.198 -5.028 -7.725 1.00 5.45 H new ATOM 0 HG13 ILE A 4 3.018 -6.769 -7.632 1.00 5.45 H new ATOM 0 HG21 ILE A 4 -0.081 -4.895 -7.459 1.00 61.14 H new ATOM 0 HG22 ILE A 4 -0.067 -4.558 -5.711 1.00 61.14 H new ATOM 0 HG23 ILE A 4 1.013 -3.656 -6.800 1.00 61.14 H new ATOM 0 HD11 ILE A 4 2.306 -5.929 -9.815 1.00 54.32 H new ATOM 0 HD12 ILE A 4 0.928 -6.636 -8.938 1.00 54.32 H new ATOM 0 HD13 ILE A 4 1.111 -4.868 -9.032 1.00 54.32 H new ATOM 78 N THR A 5 2.402 -2.907 -4.928 1.00 51.43 N ATOM 79 CA THR A 5 2.843 -1.525 -5.068 1.00 44.23 C ATOM 80 C THR A 5 4.356 -1.413 -4.916 1.00 11.35 C ATOM 81 O THR A 5 5.005 -0.629 -5.609 1.00 54.42 O ATOM 82 CB THR A 5 2.165 -0.610 -4.031 1.00 32.41 C ATOM 83 OG1 THR A 5 2.687 -0.879 -2.725 1.00 23.10 O ATOM 84 CG2 THR A 5 0.658 -0.816 -4.032 1.00 34.22 C ATOM 0 H THR A 5 1.529 -3.021 -4.412 1.00 51.43 H new ATOM 0 HA THR A 5 2.556 -1.202 -6.069 1.00 44.23 H new ATOM 0 HB THR A 5 2.375 0.425 -4.300 1.00 32.41 H new ATOM 0 HG1 THR A 5 3.464 -0.306 -2.559 1.00 23.10 H new ATOM 0 HG21 THR A 5 0.201 -0.159 -3.292 1.00 34.22 H new ATOM 0 HG22 THR A 5 0.260 -0.583 -5.019 1.00 34.22 H new ATOM 0 HG23 THR A 5 0.432 -1.853 -3.785 1.00 34.22 H new ATOM 92 N THR A 6 4.914 -2.202 -4.003 1.00 62.21 N ATOM 93 CA THR A 6 6.351 -2.191 -3.759 1.00 31.20 C ATOM 94 C THR A 6 6.963 -3.564 -4.016 1.00 12.43 C ATOM 95 O THR A 6 8.156 -3.679 -4.296 1.00 43.32 O ATOM 96 CB THR A 6 6.672 -1.760 -2.315 1.00 62.44 C ATOM 97 OG1 THR A 6 7.980 -1.179 -2.257 1.00 73.40 O ATOM 98 CG2 THR A 6 6.596 -2.947 -1.367 1.00 23.21 C ATOM 0 H THR A 6 4.392 -2.857 -3.420 1.00 62.21 H new ATOM 0 HA THR A 6 6.784 -1.468 -4.451 1.00 31.20 H new ATOM 0 HB THR A 6 5.933 -1.021 -2.006 1.00 62.44 H new ATOM 0 HG1 THR A 6 8.176 -0.906 -1.336 1.00 73.40 H new ATOM 0 HG21 THR A 6 6.826 -2.619 -0.354 1.00 23.21 H new ATOM 0 HG22 THR A 6 5.591 -3.369 -1.392 1.00 23.21 H new ATOM 0 HG23 THR A 6 7.316 -3.705 -1.675 1.00 23.21 H new ATOM 106 N ILE A 7 6.139 -4.601 -3.919 1.00 35.23 N ATOM 107 CA ILE A 7 6.599 -5.966 -4.143 1.00 4.24 C ATOM 108 C ILE A 7 7.345 -6.084 -5.468 1.00 11.14 C ATOM 109 O ILE A 7 8.355 -6.782 -5.564 1.00 73.12 O ATOM 110 CB ILE A 7 5.427 -6.964 -4.135 1.00 72.34 C ATOM 111 CG1 ILE A 7 5.740 -8.146 -3.216 1.00 24.15 C ATOM 112 CG2 ILE A 7 5.135 -7.448 -5.548 1.00 32.42 C ATOM 113 CD1 ILE A 7 6.003 -7.742 -1.782 1.00 25.54 C ATOM 0 H ILE A 7 5.149 -4.522 -3.687 1.00 35.23 H new ATOM 0 HA ILE A 7 7.277 -6.209 -3.325 1.00 4.24 H new ATOM 0 HB ILE A 7 4.540 -6.457 -3.754 1.00 72.34 H new ATOM 0 HG12 ILE A 7 4.905 -8.846 -3.241 1.00 24.15 H new ATOM 0 HG13 ILE A 7 6.611 -8.675 -3.602 1.00 24.15 H new ATOM 0 HG21 ILE A 7 4.304 -8.153 -5.527 1.00 32.42 H new ATOM 0 HG22 ILE A 7 4.873 -6.597 -6.177 1.00 32.42 H new ATOM 0 HG23 ILE A 7 6.019 -7.941 -5.954 1.00 32.42 H new ATOM 0 HD11 ILE A 7 6.218 -8.630 -1.187 1.00 25.54 H new ATOM 0 HD12 ILE A 7 6.857 -7.065 -1.745 1.00 25.54 H new ATOM 0 HD13 ILE A 7 5.124 -7.239 -1.379 1.00 25.54 H new ATOM 125 N HIS A 8 6.841 -5.395 -6.487 1.00 65.10 N ATOM 126 CA HIS A 8 7.461 -5.421 -7.807 1.00 43.51 C ATOM 127 C HIS A 8 8.953 -5.113 -7.713 1.00 72.20 C ATOM 128 O HIS A 8 9.733 -5.508 -8.578 1.00 41.54 O ATOM 129 CB HIS A 8 6.779 -4.414 -8.734 1.00 13.13 C ATOM 130 CG HIS A 8 7.036 -2.986 -8.361 1.00 32.44 C ATOM 131 ND1 HIS A 8 7.318 -2.584 -7.072 1.00 70.32 N ATOM 132 CD2 HIS A 8 7.054 -1.863 -9.116 1.00 70.41 C ATOM 133 CE1 HIS A 8 7.497 -1.276 -7.051 1.00 12.41 C ATOM 134 NE2 HIS A 8 7.343 -0.814 -8.279 1.00 14.02 N ATOM 0 H HIS A 8 6.006 -4.813 -6.424 1.00 65.10 H new ATOM 0 HA HIS A 8 7.340 -6.423 -8.218 1.00 43.51 H new ATOM 0 HB2 HIS A 8 7.123 -4.582 -9.755 1.00 13.13 H new ATOM 0 HB3 HIS A 8 5.704 -4.595 -8.726 1.00 13.13 H new ATOM 0 HD2 HIS A 8 6.874 -1.803 -10.179 1.00 70.41 H new ATOM 0 HE1 HIS A 8 7.730 -0.684 -6.178 1.00 12.41 H new ATOM 0 HE2 HIS A 8 7.425 0.163 -8.560 1.00 14.02 H new ATOM 142 N ASN A 9 9.341 -4.406 -6.657 1.00 12.02 N ATOM 143 CA ASN A 9 10.739 -4.045 -6.451 1.00 14.54 C ATOM 144 C ASN A 9 11.541 -5.240 -5.947 1.00 62.43 C ATOM 145 O ASN A 9 12.704 -5.420 -6.313 1.00 32.05 O ATOM 146 CB ASN A 9 10.846 -2.888 -5.455 1.00 24.14 C ATOM 147 CG ASN A 9 12.145 -2.119 -5.600 1.00 40.44 C ATOM 148 OD1 ASN A 9 13.102 -2.603 -6.205 1.00 11.11 O ATOM 149 ND2 ASN A 9 12.184 -0.913 -5.045 1.00 54.13 N ATOM 0 H ASN A 9 8.707 -4.072 -5.931 1.00 12.02 H new ATOM 0 HA ASN A 9 11.153 -3.731 -7.409 1.00 14.54 H new ATOM 0 HB2 ASN A 9 10.006 -2.208 -5.600 1.00 24.14 H new ATOM 0 HB3 ASN A 9 10.769 -3.278 -4.440 1.00 24.14 H new ATOM 0 HD21 ASN A 9 13.031 -0.348 -5.111 1.00 54.13 H new ATOM 0 HD22 ASN A 9 11.367 -0.551 -4.553 1.00 54.13 H new ATOM 156 N LEU A 10 10.913 -6.056 -5.108 1.00 22.04 N ATOM 157 CA LEU A 10 11.568 -7.236 -4.554 1.00 31.31 C ATOM 158 C LEU A 10 11.467 -8.416 -5.515 1.00 71.31 C ATOM 159 O LEU A 10 12.222 -9.383 -5.410 1.00 2.14 O ATOM 160 CB LEU A 10 10.943 -7.606 -3.207 1.00 43.33 C ATOM 161 CG LEU A 10 10.660 -9.092 -2.984 1.00 54.41 C ATOM 162 CD1 LEU A 10 10.594 -9.405 -1.497 1.00 53.04 C ATOM 163 CD2 LEU A 10 9.365 -9.497 -3.674 1.00 64.04 C ATOM 0 H LEU A 10 9.951 -5.922 -4.796 1.00 22.04 H new ATOM 0 HA LEU A 10 12.622 -7.000 -4.406 1.00 31.31 H new ATOM 0 HB2 LEU A 10 11.606 -7.260 -2.414 1.00 43.33 H new ATOM 0 HB3 LEU A 10 10.007 -7.058 -3.101 1.00 43.33 H new ATOM 0 HG LEU A 10 11.476 -9.668 -3.420 1.00 54.41 H new ATOM 0 HD11 LEU A 10 10.392 -10.467 -1.357 1.00 53.04 H new ATOM 0 HD12 LEU A 10 11.546 -9.152 -1.029 1.00 53.04 H new ATOM 0 HD13 LEU A 10 9.797 -8.820 -1.037 1.00 53.04 H new ATOM 0 HD21 LEU A 10 9.179 -10.558 -3.505 1.00 64.04 H new ATOM 0 HD22 LEU A 10 8.538 -8.914 -3.267 1.00 64.04 H new ATOM 0 HD23 LEU A 10 9.449 -9.309 -4.744 1.00 64.04 H new ATOM 175 N PHE A 11 10.530 -8.330 -6.454 1.00 2.33 N ATOM 176 CA PHE A 11 10.331 -9.390 -7.435 1.00 40.21 C ATOM 177 C PHE A 11 11.647 -10.095 -7.749 1.00 4.22 C ATOM 178 O PHE A 11 12.521 -9.535 -8.411 1.00 5.25 O ATOM 179 CB PHE A 11 9.727 -8.818 -8.719 1.00 40.14 C ATOM 180 CG PHE A 11 8.242 -9.016 -8.823 1.00 72.13 C ATOM 181 CD1 PHE A 11 7.606 -8.958 -10.053 1.00 41.10 C ATOM 182 CD2 PHE A 11 7.481 -9.260 -7.691 1.00 63.01 C ATOM 183 CE1 PHE A 11 6.240 -9.140 -10.152 1.00 75.13 C ATOM 184 CE2 PHE A 11 6.115 -9.444 -7.784 1.00 54.52 C ATOM 185 CZ PHE A 11 5.493 -9.382 -9.016 1.00 72.30 C ATOM 0 H PHE A 11 9.897 -7.537 -6.556 1.00 2.33 H new ATOM 0 HA PHE A 11 9.641 -10.119 -7.010 1.00 40.21 H new ATOM 0 HB2 PHE A 11 9.948 -7.752 -8.771 1.00 40.14 H new ATOM 0 HB3 PHE A 11 10.209 -9.286 -9.577 1.00 40.14 H new ATOM 0 HD1 PHE A 11 8.185 -8.768 -10.945 1.00 41.10 H new ATOM 0 HD2 PHE A 11 7.961 -9.307 -6.725 1.00 63.01 H new ATOM 0 HE1 PHE A 11 5.757 -9.093 -11.117 1.00 75.13 H new ATOM 0 HE2 PHE A 11 5.534 -9.636 -6.894 1.00 54.52 H new ATOM 0 HZ PHE A 11 4.425 -9.522 -9.091 1.00 72.30 H new ATOM 195 N ARG A 12 11.781 -11.327 -7.268 1.00 50.34 N ATOM 196 CA ARG A 12 12.991 -12.108 -7.495 1.00 74.34 C ATOM 197 C ARG A 12 13.213 -12.346 -8.986 1.00 52.52 C ATOM 198 O ARG A 12 14.117 -11.768 -9.590 1.00 50.11 O ATOM 199 CB ARG A 12 12.903 -13.448 -6.762 1.00 73.24 C ATOM 200 CG ARG A 12 13.793 -14.527 -7.357 1.00 73.31 C ATOM 201 CD ARG A 12 15.244 -14.077 -7.426 1.00 74.12 C ATOM 202 NE ARG A 12 16.079 -15.033 -8.148 1.00 44.21 N ATOM 203 CZ ARG A 12 17.407 -15.034 -8.097 1.00 13.23 C ATOM 204 NH1 ARG A 12 18.046 -14.135 -7.361 1.00 53.31 N ATOM 205 NH2 ARG A 12 18.098 -15.936 -8.782 1.00 13.11 N ATOM 0 H ARG A 12 11.067 -11.805 -6.719 1.00 50.34 H new ATOM 0 HA ARG A 12 13.837 -11.542 -7.105 1.00 74.34 H new ATOM 0 HB2 ARG A 12 13.175 -13.300 -5.717 1.00 73.24 H new ATOM 0 HB3 ARG A 12 11.869 -13.793 -6.776 1.00 73.24 H new ATOM 0 HG2 ARG A 12 13.720 -15.433 -6.755 1.00 73.31 H new ATOM 0 HG3 ARG A 12 13.441 -14.780 -8.357 1.00 73.31 H new ATOM 0 HD2 ARG A 12 15.299 -13.105 -7.916 1.00 74.12 H new ATOM 0 HD3 ARG A 12 15.632 -13.947 -6.416 1.00 74.12 H new ATOM 0 HE ARG A 12 15.618 -15.738 -8.723 1.00 44.21 H new ATOM 0 HH11 ARG A 12 17.518 -13.441 -6.832 1.00 53.31 H new ATOM 0 HH12 ARG A 12 19.065 -14.138 -7.324 1.00 53.31 H new ATOM 0 HH21 ARG A 12 17.610 -16.630 -9.349 1.00 13.11 H new ATOM 0 HH22 ARG A 12 19.117 -15.936 -8.742 1.00 13.11 H new ATOM 219 N LYS A 13 12.382 -13.200 -9.574 1.00 41.33 N ATOM 220 CA LYS A 13 12.486 -13.514 -10.994 1.00 50.03 C ATOM 221 C LYS A 13 11.879 -12.402 -11.844 1.00 0.35 C ATOM 222 O LYS A 13 12.279 -11.241 -11.742 1.00 53.03 O ATOM 223 CB LYS A 13 11.786 -14.841 -11.297 1.00 12.24 C ATOM 224 CG LYS A 13 12.226 -15.477 -12.604 1.00 2.13 C ATOM 225 CD LYS A 13 13.741 -15.526 -12.718 1.00 14.33 C ATOM 226 CE LYS A 13 14.184 -16.387 -13.891 1.00 12.34 C ATOM 227 NZ LYS A 13 13.872 -17.826 -13.671 1.00 30.21 N ATOM 0 H LYS A 13 11.629 -13.687 -9.089 1.00 41.33 H new ATOM 0 HA LYS A 13 13.543 -13.602 -11.244 1.00 50.03 H new ATOM 0 HB2 LYS A 13 11.978 -15.538 -10.481 1.00 12.24 H new ATOM 0 HB3 LYS A 13 10.709 -14.675 -11.328 1.00 12.24 H new ATOM 0 HG2 LYS A 13 11.822 -16.487 -12.672 1.00 2.13 H new ATOM 0 HG3 LYS A 13 11.815 -14.912 -13.441 1.00 2.13 H new ATOM 0 HD2 LYS A 13 14.131 -14.515 -12.840 1.00 14.33 H new ATOM 0 HD3 LYS A 13 14.164 -15.922 -11.795 1.00 14.33 H new ATOM 0 HE2 LYS A 13 13.691 -16.043 -14.800 1.00 12.34 H new ATOM 0 HE3 LYS A 13 15.256 -16.267 -14.045 1.00 12.34 H new ATOM 0 HZ1 LYS A 13 14.220 -18.384 -14.477 1.00 30.21 H new ATOM 0 HZ2 LYS A 13 14.335 -18.152 -12.799 1.00 30.21 H new ATOM 0 HZ3 LYS A 13 12.843 -17.949 -13.583 1.00 30.21 H new ATOM 241 N LEU A 14 10.911 -12.763 -12.679 1.00 45.31 N ATOM 242 CA LEU A 14 10.248 -11.794 -13.545 1.00 73.42 C ATOM 243 C LEU A 14 8.945 -11.307 -12.919 1.00 72.44 C ATOM 244 O LEU A 14 8.902 -10.248 -12.292 1.00 72.42 O ATOM 245 CB LEU A 14 9.968 -12.414 -14.916 1.00 3.14 C ATOM 246 CG LEU A 14 8.930 -11.695 -15.778 1.00 21.10 C ATOM 247 CD1 LEU A 14 9.574 -11.143 -17.040 1.00 5.21 C ATOM 248 CD2 LEU A 14 7.785 -12.635 -16.129 1.00 5.43 C ATOM 0 H LEU A 14 10.568 -13.719 -12.775 1.00 45.31 H new ATOM 0 HA LEU A 14 10.912 -10.939 -13.668 1.00 73.42 H new ATOM 0 HB2 LEU A 14 10.905 -12.457 -15.471 1.00 3.14 H new ATOM 0 HB3 LEU A 14 9.638 -13.442 -14.767 1.00 3.14 H new ATOM 0 HG LEU A 14 8.526 -10.860 -15.206 1.00 21.10 H new ATOM 0 HD11 LEU A 14 8.820 -10.635 -17.641 1.00 5.21 H new ATOM 0 HD12 LEU A 14 10.359 -10.437 -16.769 1.00 5.21 H new ATOM 0 HD13 LEU A 14 10.006 -11.961 -17.616 1.00 5.21 H new ATOM 0 HD21 LEU A 14 7.056 -12.107 -16.743 1.00 5.43 H new ATOM 0 HD22 LEU A 14 8.173 -13.490 -16.682 1.00 5.43 H new ATOM 0 HD23 LEU A 14 7.306 -12.982 -15.214 1.00 5.43 H new ATOM 260 N THR A 15 7.883 -12.089 -13.092 1.00 11.40 N ATOM 261 CA THR A 15 6.579 -11.738 -12.544 1.00 11.04 C ATOM 262 C THR A 15 6.023 -12.866 -11.682 1.00 64.21 C ATOM 263 O THR A 15 5.820 -12.700 -10.479 1.00 52.40 O ATOM 264 CB THR A 15 5.568 -11.415 -13.660 1.00 44.23 C ATOM 265 OG1 THR A 15 5.784 -10.085 -14.146 1.00 71.23 O ATOM 266 CG2 THR A 15 4.140 -11.550 -13.154 1.00 4.34 C ATOM 0 H THR A 15 7.901 -12.969 -13.607 1.00 11.40 H new ATOM 0 HA THR A 15 6.724 -10.851 -11.928 1.00 11.04 H new ATOM 0 HB THR A 15 5.717 -12.127 -14.472 1.00 44.23 H new ATOM 0 HG1 THR A 15 5.139 -9.888 -14.857 1.00 71.23 H new ATOM 0 HG21 THR A 15 3.445 -11.317 -13.960 1.00 4.34 H new ATOM 0 HG22 THR A 15 3.970 -12.571 -12.812 1.00 4.34 H new ATOM 0 HG23 THR A 15 3.980 -10.859 -12.326 1.00 4.34 H new ATOM 274 N HIS A 16 5.780 -14.015 -12.305 1.00 22.24 N ATOM 275 CA HIS A 16 5.249 -15.173 -11.593 1.00 50.53 C ATOM 276 C HIS A 16 6.022 -16.436 -11.958 1.00 23.33 C ATOM 277 O HIS A 16 5.559 -17.551 -11.715 1.00 0.32 O ATOM 278 CB HIS A 16 3.766 -15.358 -11.914 1.00 74.12 C ATOM 279 CG HIS A 16 3.420 -15.060 -13.341 1.00 34.53 C ATOM 280 ND1 HIS A 16 4.234 -15.402 -14.400 1.00 20.14 N ATOM 281 CD2 HIS A 16 2.338 -14.451 -13.881 1.00 4.02 C ATOM 282 CE1 HIS A 16 3.670 -15.014 -15.529 1.00 53.03 C ATOM 283 NE2 HIS A 16 2.518 -14.434 -15.242 1.00 60.41 N ATOM 0 H HIS A 16 5.942 -14.169 -13.300 1.00 22.24 H new ATOM 0 HA HIS A 16 5.363 -14.995 -10.524 1.00 50.53 H new ATOM 0 HB2 HIS A 16 3.479 -16.384 -11.686 1.00 74.12 H new ATOM 0 HB3 HIS A 16 3.178 -14.710 -11.263 1.00 74.12 H new ATOM 0 HD2 HIS A 16 1.491 -14.053 -13.342 1.00 4.02 H new ATOM 0 HE1 HIS A 16 4.081 -15.148 -16.519 1.00 53.03 H new ATOM 0 HE2 HIS A 16 1.868 -14.038 -15.921 1.00 60.41 H new ATOM 291 N ARG A 17 7.202 -16.254 -12.542 1.00 70.41 N ATOM 292 CA ARG A 17 8.038 -17.380 -12.942 1.00 2.23 C ATOM 293 C ARG A 17 8.189 -18.378 -11.797 1.00 64.05 C ATOM 294 O ARG A 17 7.492 -19.392 -11.748 1.00 30.13 O ATOM 295 CB ARG A 17 9.416 -16.886 -13.387 1.00 71.14 C ATOM 296 CG ARG A 17 9.437 -16.335 -14.804 1.00 35.22 C ATOM 297 CD ARG A 17 10.829 -16.410 -15.410 1.00 40.13 C ATOM 298 NE ARG A 17 10.787 -16.671 -16.847 1.00 22.14 N ATOM 299 CZ ARG A 17 11.783 -17.236 -17.520 1.00 43.52 C ATOM 300 NH1 ARG A 17 12.893 -17.596 -16.891 1.00 30.43 N ATOM 301 NH2 ARG A 17 11.670 -17.441 -18.826 1.00 42.43 N ATOM 0 H ARG A 17 7.601 -15.338 -12.749 1.00 70.41 H new ATOM 0 HA ARG A 17 7.552 -17.883 -13.778 1.00 2.23 H new ATOM 0 HB2 ARG A 17 9.754 -16.111 -12.700 1.00 71.14 H new ATOM 0 HB3 ARG A 17 10.128 -17.708 -13.315 1.00 71.14 H new ATOM 0 HG2 ARG A 17 8.738 -16.896 -15.424 1.00 35.22 H new ATOM 0 HG3 ARG A 17 9.097 -15.299 -14.798 1.00 35.22 H new ATOM 0 HD2 ARG A 17 11.355 -15.473 -15.227 1.00 40.13 H new ATOM 0 HD3 ARG A 17 11.398 -17.197 -14.915 1.00 40.13 H new ATOM 0 HE ARG A 17 9.947 -16.405 -17.361 1.00 22.14 H new ATOM 0 HH11 ARG A 17 12.984 -17.439 -15.887 1.00 30.43 H new ATOM 0 HH12 ARG A 17 13.656 -18.030 -17.411 1.00 30.43 H new ATOM 0 HH21 ARG A 17 10.818 -17.165 -19.314 1.00 42.43 H new ATOM 0 HH22 ARG A 17 12.435 -17.875 -19.342 1.00 42.43 H new ATOM 315 N LEU A 18 9.105 -18.084 -10.880 1.00 74.55 N ATOM 316 CA LEU A 18 9.348 -18.956 -9.736 1.00 63.14 C ATOM 317 C LEU A 18 9.195 -18.190 -8.426 1.00 64.41 C ATOM 318 O LEU A 18 10.054 -18.265 -7.547 1.00 63.32 O ATOM 319 CB LEU A 18 10.749 -19.566 -9.824 1.00 14.44 C ATOM 320 CG LEU A 18 11.915 -18.605 -9.589 1.00 13.23 C ATOM 321 CD1 LEU A 18 12.936 -19.225 -8.648 1.00 1.10 C ATOM 322 CD2 LEU A 18 12.566 -18.224 -10.910 1.00 42.31 C ATOM 0 H LEU A 18 9.691 -17.249 -10.906 1.00 74.55 H new ATOM 0 HA LEU A 18 8.608 -19.756 -9.756 1.00 63.14 H new ATOM 0 HB2 LEU A 18 10.818 -20.374 -9.096 1.00 14.44 H new ATOM 0 HB3 LEU A 18 10.867 -20.015 -10.810 1.00 14.44 H new ATOM 0 HG LEU A 18 11.527 -17.699 -9.124 1.00 13.23 H new ATOM 0 HD11 LEU A 18 13.758 -18.527 -8.492 1.00 1.10 H new ATOM 0 HD12 LEU A 18 12.462 -19.446 -7.692 1.00 1.10 H new ATOM 0 HD13 LEU A 18 13.320 -20.147 -9.084 1.00 1.10 H new ATOM 0 HD21 LEU A 18 13.394 -17.540 -10.724 1.00 42.31 H new ATOM 0 HD22 LEU A 18 12.941 -19.121 -11.403 1.00 42.31 H new ATOM 0 HD23 LEU A 18 11.831 -17.738 -11.551 1.00 42.31 H new ATOM 334 N PHE A 19 8.095 -17.455 -8.301 1.00 63.52 N ATOM 335 CA PHE A 19 7.829 -16.677 -7.097 1.00 53.34 C ATOM 336 C PHE A 19 7.074 -17.511 -6.066 1.00 50.42 C ATOM 337 O PHE A 19 6.811 -17.053 -4.954 1.00 42.31 O ATOM 338 CB PHE A 19 7.024 -15.423 -7.444 1.00 14.53 C ATOM 339 CG PHE A 19 7.751 -14.476 -8.355 1.00 71.14 C ATOM 340 CD1 PHE A 19 8.420 -13.377 -7.843 1.00 45.40 C ATOM 341 CD2 PHE A 19 7.764 -14.686 -9.725 1.00 44.40 C ATOM 342 CE1 PHE A 19 9.091 -12.504 -8.679 1.00 41.12 C ATOM 343 CE2 PHE A 19 8.434 -13.817 -10.566 1.00 14.40 C ATOM 344 CZ PHE A 19 9.097 -12.724 -10.043 1.00 13.24 C ATOM 0 H PHE A 19 7.374 -17.382 -9.019 1.00 63.52 H new ATOM 0 HA PHE A 19 8.785 -16.380 -6.667 1.00 53.34 H new ATOM 0 HB2 PHE A 19 6.088 -15.721 -7.916 1.00 14.53 H new ATOM 0 HB3 PHE A 19 6.765 -14.901 -6.523 1.00 14.53 H new ATOM 0 HD1 PHE A 19 8.418 -13.200 -6.778 1.00 45.40 H new ATOM 0 HD2 PHE A 19 7.245 -15.538 -10.140 1.00 44.40 H new ATOM 0 HE1 PHE A 19 9.610 -11.651 -8.266 1.00 41.12 H new ATOM 0 HE2 PHE A 19 8.439 -13.993 -11.632 1.00 14.40 H new ATOM 0 HZ PHE A 19 9.619 -12.043 -10.699 1.00 13.24 H new ATOM 354 N ARG A 20 6.728 -18.737 -6.444 1.00 51.23 N ATOM 355 CA ARG A 20 6.002 -19.635 -5.554 1.00 50.51 C ATOM 356 C ARG A 20 6.694 -20.992 -5.469 1.00 35.03 C ATOM 357 O ARG A 20 6.046 -22.018 -5.259 1.00 54.33 O ATOM 358 CB ARG A 20 4.562 -19.813 -6.039 1.00 20.33 C ATOM 359 CG ARG A 20 4.449 -20.593 -7.339 1.00 3.42 C ATOM 360 CD ARG A 20 3.851 -21.972 -7.111 1.00 52.13 C ATOM 361 NE ARG A 20 2.964 -22.370 -8.201 1.00 72.21 N ATOM 362 CZ ARG A 20 2.613 -23.629 -8.441 1.00 4.12 C ATOM 363 NH1 ARG A 20 3.072 -24.606 -7.671 1.00 61.22 N ATOM 364 NH2 ARG A 20 1.802 -23.912 -9.452 1.00 11.12 N ATOM 0 H ARG A 20 6.939 -19.131 -7.361 1.00 51.23 H new ATOM 0 HA ARG A 20 5.990 -19.190 -4.559 1.00 50.51 H new ATOM 0 HB2 ARG A 20 3.988 -20.325 -5.267 1.00 20.33 H new ATOM 0 HB3 ARG A 20 4.109 -18.831 -6.174 1.00 20.33 H new ATOM 0 HG2 ARG A 20 3.830 -20.039 -8.044 1.00 3.42 H new ATOM 0 HG3 ARG A 20 5.436 -20.693 -7.791 1.00 3.42 H new ATOM 0 HD2 ARG A 20 4.653 -22.703 -7.011 1.00 52.13 H new ATOM 0 HD3 ARG A 20 3.297 -21.976 -6.172 1.00 52.13 H new ATOM 0 HE ARG A 20 2.594 -21.642 -8.811 1.00 72.21 H new ATOM 0 HH11 ARG A 20 3.696 -24.392 -6.893 1.00 61.22 H new ATOM 0 HH12 ARG A 20 2.801 -25.572 -7.857 1.00 61.22 H new ATOM 0 HH21 ARG A 20 1.447 -23.163 -10.046 1.00 11.12 H new ATOM 0 HH22 ARG A 20 1.533 -24.879 -9.635 1.00 11.12 H new ATOM 378 N ARG A 21 8.012 -20.990 -5.633 1.00 3.22 N ATOM 379 CA ARG A 21 8.791 -22.221 -5.576 1.00 43.11 C ATOM 380 C ARG A 21 9.776 -22.188 -4.410 1.00 74.25 C ATOM 381 O ARG A 21 9.966 -23.187 -3.718 1.00 62.12 O ATOM 382 CB ARG A 21 9.547 -22.433 -6.889 1.00 54.45 C ATOM 383 CG ARG A 21 8.651 -22.415 -8.117 1.00 55.41 C ATOM 384 CD ARG A 21 7.574 -23.485 -8.037 1.00 32.45 C ATOM 385 NE ARG A 21 7.379 -24.163 -9.316 1.00 13.34 N ATOM 386 CZ ARG A 21 6.691 -23.642 -10.325 1.00 74.04 C ATOM 387 NH1 ARG A 21 6.135 -22.444 -10.206 1.00 23.03 N ATOM 388 NH2 ARG A 21 6.557 -24.320 -11.458 1.00 42.24 N ATOM 0 H ARG A 21 8.563 -20.150 -5.806 1.00 3.22 H new ATOM 0 HA ARG A 21 8.101 -23.051 -5.424 1.00 43.11 H new ATOM 0 HB2 ARG A 21 10.305 -21.657 -6.991 1.00 54.45 H new ATOM 0 HB3 ARG A 21 10.072 -23.387 -6.846 1.00 54.45 H new ATOM 0 HG2 ARG A 21 8.185 -21.435 -8.214 1.00 55.41 H new ATOM 0 HG3 ARG A 21 9.254 -22.571 -9.011 1.00 55.41 H new ATOM 0 HD2 ARG A 21 7.846 -24.217 -7.277 1.00 32.45 H new ATOM 0 HD3 ARG A 21 6.635 -23.031 -7.721 1.00 32.45 H new ATOM 0 HE ARG A 21 7.794 -25.086 -9.441 1.00 13.34 H new ATOM 0 HH11 ARG A 21 6.235 -21.919 -9.337 1.00 23.03 H new ATOM 0 HH12 ARG A 21 5.607 -22.047 -10.983 1.00 23.03 H new ATOM 0 HH21 ARG A 21 6.983 -25.242 -11.554 1.00 42.24 H new ATOM 0 HH22 ARG A 21 6.028 -23.919 -12.233 1.00 42.24 H new ATOM 402 N ASN A 22 10.398 -21.033 -4.201 1.00 2.14 N ATOM 403 CA ASN A 22 11.364 -20.870 -3.120 1.00 33.33 C ATOM 404 C ASN A 22 10.843 -19.896 -2.068 1.00 4.44 C ATOM 405 O ASN A 22 11.147 -20.025 -0.882 1.00 4.04 O ATOM 406 CB ASN A 22 12.701 -20.375 -3.673 1.00 43.20 C ATOM 407 CG ASN A 22 13.545 -21.500 -4.241 1.00 33.13 C ATOM 408 OD1 ASN A 22 13.051 -22.345 -4.987 1.00 34.40 O ATOM 409 ND2 ASN A 22 14.825 -21.516 -3.888 1.00 51.53 N ATOM 0 H ASN A 22 10.251 -20.196 -4.765 1.00 2.14 H new ATOM 0 HA ASN A 22 11.512 -21.841 -2.648 1.00 33.33 H new ATOM 0 HB2 ASN A 22 12.517 -19.634 -4.451 1.00 43.20 H new ATOM 0 HB3 ASN A 22 13.256 -19.873 -2.880 1.00 43.20 H new ATOM 0 HD21 ASN A 22 15.441 -22.249 -4.238 1.00 51.53 H new ATOM 0 HD22 ASN A 22 15.192 -20.795 -3.267 1.00 51.53 H new ATOM 416 N PHE A 23 10.057 -18.920 -2.510 1.00 71.22 N ATOM 417 CA PHE A 23 9.494 -17.923 -1.607 1.00 41.24 C ATOM 418 C PHE A 23 7.969 -17.940 -1.661 1.00 42.50 C ATOM 419 O PHE A 23 7.373 -17.804 -2.729 1.00 22.33 O ATOM 420 CB PHE A 23 10.013 -16.529 -1.966 1.00 0.21 C ATOM 421 CG PHE A 23 10.496 -16.415 -3.384 1.00 20.34 C ATOM 422 CD1 PHE A 23 9.941 -15.484 -4.246 1.00 75.22 C ATOM 423 CD2 PHE A 23 11.505 -17.240 -3.854 1.00 23.14 C ATOM 424 CE1 PHE A 23 10.383 -15.377 -5.551 1.00 51.23 C ATOM 425 CE2 PHE A 23 11.952 -17.137 -5.157 1.00 60.04 C ATOM 426 CZ PHE A 23 11.389 -16.205 -6.008 1.00 24.23 C ATOM 0 H PHE A 23 9.795 -18.798 -3.488 1.00 71.22 H new ATOM 0 HA PHE A 23 9.807 -18.170 -0.592 1.00 41.24 H new ATOM 0 HB2 PHE A 23 9.219 -15.801 -1.802 1.00 0.21 H new ATOM 0 HB3 PHE A 23 10.828 -16.269 -1.291 1.00 0.21 H new ATOM 0 HD1 PHE A 23 9.154 -14.834 -3.894 1.00 75.22 H new ATOM 0 HD2 PHE A 23 11.947 -17.972 -3.194 1.00 23.14 H new ATOM 0 HE1 PHE A 23 9.942 -14.646 -6.213 1.00 51.23 H new ATOM 0 HE2 PHE A 23 12.741 -17.784 -5.510 1.00 60.04 H new ATOM 0 HZ PHE A 23 11.735 -16.124 -7.028 1.00 24.23 H new ATOM 436 N GLY A 24 7.344 -18.107 -0.500 1.00 32.33 N ATOM 437 CA GLY A 24 5.894 -18.140 -0.436 1.00 3.44 C ATOM 438 C GLY A 24 5.254 -17.007 -1.214 1.00 22.30 C ATOM 439 O GLY A 24 4.980 -15.942 -0.661 1.00 41.11 O ATOM 0 H GLY A 24 7.815 -18.220 0.397 1.00 32.33 H new ATOM 0 HA2 GLY A 24 5.538 -19.093 -0.828 1.00 3.44 H new ATOM 0 HA3 GLY A 24 5.578 -18.085 0.606 1.00 3.44 H new ATOM 443 N TYR A 25 5.017 -17.236 -2.501 1.00 32.43 N ATOM 444 CA TYR A 25 4.409 -16.225 -3.357 1.00 72.35 C ATOM 445 C TYR A 25 3.758 -15.125 -2.525 1.00 21.14 C ATOM 446 O TYR A 25 2.571 -15.192 -2.203 1.00 42.12 O ATOM 447 CB TYR A 25 3.369 -16.866 -4.279 1.00 11.45 C ATOM 448 CG TYR A 25 3.074 -16.051 -5.518 1.00 11.24 C ATOM 449 CD1 TYR A 25 3.808 -16.232 -6.683 1.00 63.42 C ATOM 450 CD2 TYR A 25 2.062 -15.099 -5.523 1.00 10.14 C ATOM 451 CE1 TYR A 25 3.543 -15.490 -7.818 1.00 10.24 C ATOM 452 CE2 TYR A 25 1.789 -14.353 -6.653 1.00 13.13 C ATOM 453 CZ TYR A 25 2.532 -14.552 -7.797 1.00 51.25 C ATOM 454 OH TYR A 25 2.264 -13.810 -8.925 1.00 12.32 O ATOM 0 H TYR A 25 5.237 -18.113 -2.974 1.00 32.43 H new ATOM 0 HA TYR A 25 5.197 -15.778 -3.963 1.00 72.35 H new ATOM 0 HB2 TYR A 25 3.721 -17.853 -4.579 1.00 11.45 H new ATOM 0 HB3 TYR A 25 2.444 -17.013 -3.722 1.00 11.45 H new ATOM 0 HD1 TYR A 25 4.600 -16.966 -6.702 1.00 63.42 H new ATOM 0 HD2 TYR A 25 1.479 -14.940 -4.628 1.00 10.14 H new ATOM 0 HE1 TYR A 25 4.124 -15.643 -8.716 1.00 10.24 H new ATOM 0 HE2 TYR A 25 0.998 -13.618 -6.640 1.00 13.13 H new ATOM 0 HH TYR A 25 1.522 -13.196 -8.744 1.00 12.32 H new ATOM 464 N THR A 26 4.545 -14.111 -2.178 1.00 14.20 N ATOM 465 CA THR A 26 4.048 -12.995 -1.382 1.00 75.44 C ATOM 466 C THR A 26 3.548 -11.864 -2.274 1.00 33.14 C ATOM 467 O THR A 26 2.945 -10.903 -1.795 1.00 11.35 O ATOM 468 CB THR A 26 5.136 -12.448 -0.440 1.00 21.52 C ATOM 469 OG1 THR A 26 4.531 -11.854 0.714 1.00 25.22 O ATOM 470 CG2 THR A 26 6.001 -11.420 -1.152 1.00 4.32 C ATOM 0 H THR A 26 5.529 -14.040 -2.436 1.00 14.20 H new ATOM 0 HA THR A 26 3.220 -13.377 -0.785 1.00 75.44 H new ATOM 0 HB THR A 26 5.769 -13.279 -0.130 1.00 21.52 H new ATOM 0 HG1 THR A 26 5.230 -11.510 1.309 1.00 25.22 H new ATOM 0 HG21 THR A 26 6.762 -11.048 -0.467 1.00 4.32 H new ATOM 0 HG22 THR A 26 6.483 -11.884 -2.013 1.00 4.32 H new ATOM 0 HG23 THR A 26 5.379 -10.591 -1.488 1.00 4.32 H new ATOM 478 N LEU A 27 3.801 -11.984 -3.572 1.00 71.41 N ATOM 479 CA LEU A 27 3.375 -10.971 -4.532 1.00 25.24 C ATOM 480 C LEU A 27 1.885 -10.679 -4.390 1.00 1.31 C ATOM 481 O LEU A 27 1.413 -9.608 -4.773 1.00 64.24 O ATOM 482 CB LEU A 27 3.683 -11.430 -5.958 1.00 24.11 C ATOM 483 CG LEU A 27 4.947 -12.274 -6.134 1.00 14.34 C ATOM 484 CD1 LEU A 27 5.247 -12.485 -7.609 1.00 55.25 C ATOM 485 CD2 LEU A 27 6.128 -11.616 -5.436 1.00 24.20 C ATOM 0 H LEU A 27 4.299 -12.773 -3.985 1.00 71.41 H new ATOM 0 HA LEU A 27 3.927 -10.054 -4.325 1.00 25.24 H new ATOM 0 HB2 LEU A 27 2.833 -12.005 -6.325 1.00 24.11 H new ATOM 0 HB3 LEU A 27 3.769 -10.547 -6.592 1.00 24.11 H new ATOM 0 HG LEU A 27 4.777 -13.249 -5.677 1.00 14.34 H new ATOM 0 HD11 LEU A 27 6.149 -13.087 -7.714 1.00 55.25 H new ATOM 0 HD12 LEU A 27 4.410 -13.000 -8.081 1.00 55.25 H new ATOM 0 HD13 LEU A 27 5.397 -11.519 -8.092 1.00 55.25 H new ATOM 0 HD21 LEU A 27 7.019 -12.230 -5.571 1.00 24.20 H new ATOM 0 HD22 LEU A 27 6.299 -10.628 -5.864 1.00 24.20 H new ATOM 0 HD23 LEU A 27 5.913 -11.518 -4.372 1.00 24.20 H new ATOM 497 N ARG A 28 1.150 -11.636 -3.835 1.00 34.50 N ATOM 498 CA ARG A 28 -0.287 -11.481 -3.642 1.00 31.25 C ATOM 499 C ARG A 28 -0.595 -10.215 -2.847 1.00 60.32 C ATOM 500 O ARG A 28 -1.730 -9.997 -2.424 1.00 74.12 O ATOM 501 CB ARG A 28 -0.861 -12.702 -2.919 1.00 42.42 C ATOM 502 CG ARG A 28 -0.389 -12.835 -1.481 1.00 22.54 C ATOM 503 CD ARG A 28 -0.623 -14.239 -0.946 1.00 35.53 C ATOM 504 NE ARG A 28 0.017 -14.446 0.350 1.00 1.44 N ATOM 505 CZ ARG A 28 0.011 -15.606 0.997 1.00 11.11 C ATOM 506 NH1 ARG A 28 -0.599 -16.659 0.470 1.00 0.25 N ATOM 507 NH2 ARG A 28 0.616 -15.715 2.173 1.00 42.21 N ATOM 0 H ARG A 28 1.525 -12.527 -3.511 1.00 34.50 H new ATOM 0 HA ARG A 28 -0.753 -11.396 -4.624 1.00 31.25 H new ATOM 0 HB2 ARG A 28 -1.949 -12.643 -2.931 1.00 42.42 H new ATOM 0 HB3 ARG A 28 -0.585 -13.602 -3.468 1.00 42.42 H new ATOM 0 HG2 ARG A 28 0.672 -12.594 -1.421 1.00 22.54 H new ATOM 0 HG3 ARG A 28 -0.915 -12.114 -0.856 1.00 22.54 H new ATOM 0 HD2 ARG A 28 -1.694 -14.417 -0.854 1.00 35.53 H new ATOM 0 HD3 ARG A 28 -0.239 -14.967 -1.660 1.00 35.53 H new ATOM 0 HE ARG A 28 0.495 -13.656 0.783 1.00 1.44 H new ATOM 0 HH11 ARG A 28 -1.065 -16.579 -0.434 1.00 0.25 H new ATOM 0 HH12 ARG A 28 -0.602 -17.549 0.969 1.00 0.25 H new ATOM 0 HH21 ARG A 28 1.086 -14.907 2.581 1.00 42.21 H new ATOM 0 HH22 ARG A 28 0.611 -16.606 2.669 1.00 42.21 H new