USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 302 hydrogens (3 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 Set 1.1: A 25 LYS NZ :NH3+ -171:sc= 0.346 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.919 K(o=-0.57,f=-1.2) USER MOD Single : A 1 TYR OH : rot -44:sc= 0.097 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.02 X(o=-1,f=-1) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.588 USER MOD Single : A 17 GLN : amide:sc= -0.679 K(o=-0.68,f=-0.066) USER MOD Single : A 26 GLN : amide:sc= 0.818 K(o=0.82,f=-0.77) USER MOD Single : A 29 MET CE :methyl 175:sc= 0 (180deg=-0.0204) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.046) USER MOD Single : A 33 LYS NZ :NH3+ 173:sc= 0.677 (180deg=0.623) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.257 -7.550 -4.432 1.00 0.00 C HETATM 2 O ACE A 0 -3.014 -8.362 -4.958 1.00 0.00 O HETATM 3 CH3 ACE A 0 -2.524 -6.054 -4.557 1.00 0.00 C HETATM 0 H1 ACE A 0 -2.657 -5.624 -3.564 1.00 0.00 H new HETATM 0 H2 ACE A 0 -1.679 -5.574 -5.050 1.00 0.00 H new HETATM 0 H3 ACE A 0 -3.427 -5.894 -5.146 1.00 0.00 H new ATOM 7 N TYR A 1 -1.186 -7.904 -3.711 1.00 0.00 N ATOM 8 CA TYR A 1 -0.782 -9.285 -3.447 1.00 0.00 C ATOM 9 C TYR A 1 -1.487 -9.851 -2.202 1.00 0.00 C ATOM 10 O TYR A 1 -0.976 -10.766 -1.561 1.00 0.00 O ATOM 11 CB TYR A 1 0.756 -9.353 -3.344 1.00 0.00 C ATOM 12 CG TYR A 1 1.374 -8.542 -2.215 1.00 0.00 C ATOM 13 CD1 TYR A 1 1.574 -7.156 -2.366 1.00 0.00 C ATOM 14 CD2 TYR A 1 1.741 -9.167 -1.007 1.00 0.00 C ATOM 15 CE1 TYR A 1 1.990 -6.380 -1.271 1.00 0.00 C ATOM 16 CE2 TYR A 1 2.187 -8.392 0.081 1.00 0.00 C ATOM 17 CZ TYR A 1 2.264 -6.994 -0.038 1.00 0.00 C ATOM 18 OH TYR A 1 2.589 -6.229 1.042 1.00 0.00 O ATOM 0 H TYR A 1 -0.562 -7.218 -3.285 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.095 -9.919 -4.276 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.049 -10.396 -3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.181 -9.012 -4.288 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.407 -6.689 -3.325 1.00 0.00 H new ATOM 0 HD2 TYR A 1 1.680 -10.241 -0.915 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.099 -5.311 -1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.470 -8.872 1.006 1.00 0.00 H new ATOM 0 HH TYR A 1 3.230 -5.538 0.773 1.00 0.00 H new ATOM 28 N LEU A 2 -2.662 -9.301 -1.864 1.00 0.00 N ATOM 29 CA LEU A 2 -3.451 -9.575 -0.678 1.00 0.00 C ATOM 30 C LEU A 2 -4.758 -8.798 -0.825 1.00 0.00 C ATOM 31 O LEU A 2 -4.727 -7.624 -1.196 1.00 0.00 O ATOM 32 CB LEU A 2 -2.704 -9.246 0.629 1.00 0.00 C ATOM 33 CG LEU A 2 -2.328 -7.775 0.896 1.00 0.00 C ATOM 34 CD1 LEU A 2 -1.670 -7.713 2.280 1.00 0.00 C ATOM 35 CD2 LEU A 2 -1.373 -7.185 -0.144 1.00 0.00 C ATOM 0 H LEU A 2 -3.108 -8.605 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.654 -10.643 -0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.319 -9.590 1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.786 -9.834 0.646 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.240 -7.180 0.840 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.390 -6.684 2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.373 -8.070 3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.780 -8.342 2.288 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.154 -6.148 0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.447 -7.759 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.837 -7.227 -1.129 1.00 0.00 H new ATOM 47 N SER A 3 -5.897 -9.475 -0.623 1.00 0.00 N ATOM 48 CA SER A 3 -7.238 -8.915 -0.779 1.00 0.00 C ATOM 49 C SER A 3 -7.328 -7.569 -0.073 1.00 0.00 C ATOM 50 O SER A 3 -6.794 -7.427 1.019 1.00 0.00 O ATOM 51 CB SER A 3 -8.279 -9.897 -0.234 1.00 0.00 C ATOM 52 OG SER A 3 -8.119 -11.160 -0.845 1.00 0.00 O ATOM 0 H SER A 3 -5.906 -10.455 -0.339 1.00 0.00 H new ATOM 0 HA SER A 3 -7.442 -8.755 -1.838 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.172 -9.991 0.847 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.283 -9.517 -0.423 1.00 0.00 H new ATOM 0 HG SER A 3 -8.787 -11.782 -0.490 1.00 0.00 H new ATOM 58 N GLU A 4 -7.969 -6.576 -0.697 1.00 0.00 N ATOM 59 CA GLU A 4 -7.935 -5.193 -0.235 1.00 0.00 C ATOM 60 C GLU A 4 -8.491 -4.995 1.179 1.00 0.00 C ATOM 61 O GLU A 4 -8.249 -3.963 1.802 1.00 0.00 O ATOM 62 CB GLU A 4 -8.630 -4.286 -1.253 1.00 0.00 C ATOM 63 CG GLU A 4 -7.865 -4.278 -2.584 1.00 0.00 C ATOM 64 CD GLU A 4 -6.424 -3.779 -2.437 1.00 0.00 C ATOM 65 OE1 GLU A 4 -5.498 -4.488 -2.823 1.00 0.00 O ATOM 66 OE2 GLU A 4 -6.266 -2.557 -1.852 1.00 0.00 O ATOM 0 H GLU A 4 -8.527 -6.714 -1.540 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.885 -4.910 -0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.651 -4.630 -1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.695 -3.272 -0.859 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.855 -5.286 -2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.393 -3.645 -3.298 1.00 0.00 H new ATOM 74 N GLN A 5 -9.236 -5.974 1.691 1.00 0.00 N ATOM 75 CA GLN A 5 -9.667 -6.012 3.078 1.00 0.00 C ATOM 76 C GLN A 5 -8.544 -6.538 3.992 1.00 0.00 C ATOM 77 O GLN A 5 -8.225 -5.917 5.003 1.00 0.00 O ATOM 78 CB GLN A 5 -10.947 -6.840 3.142 1.00 0.00 C ATOM 79 CG GLN A 5 -12.127 -5.987 2.664 1.00 0.00 C ATOM 80 CD GLN A 5 -12.069 -5.637 1.173 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.297 -6.499 0.328 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.753 -4.383 0.828 1.00 0.00 N ATOM 0 H GLN A 5 -9.559 -6.771 1.142 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.885 -5.011 3.451 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.850 -7.729 2.519 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.121 -7.183 4.162 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.056 -6.520 2.867 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.156 -5.065 3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.568 -3.687 1.550 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.697 -4.124 -0.157 1.00 0.00 H new ATOM 91 N ASP A 6 -7.927 -7.669 3.625 1.00 0.00 N ATOM 92 CA ASP A 6 -6.747 -8.238 4.289 1.00 0.00 C ATOM 93 C ASP A 6 -5.573 -7.246 4.282 1.00 0.00 C ATOM 94 O ASP A 6 -4.769 -7.201 5.209 1.00 0.00 O ATOM 95 CB ASP A 6 -6.341 -9.533 3.561 1.00 0.00 C ATOM 96 CG ASP A 6 -7.002 -10.756 4.188 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.328 -11.529 4.865 1.00 0.00 O ATOM 98 OD2 ASP A 6 -8.334 -10.903 3.937 1.00 0.00 O ATOM 0 H ASP A 6 -8.245 -8.230 2.834 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.997 -8.453 5.328 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.622 -9.465 2.510 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.257 -9.646 3.594 1.00 0.00 H new ATOM 104 N PHE A 7 -5.501 -6.448 3.219 1.00 0.00 N ATOM 105 CA PHE A 7 -4.565 -5.374 2.961 1.00 0.00 C ATOM 106 C PHE A 7 -4.694 -4.360 4.070 1.00 0.00 C ATOM 107 O PHE A 7 -3.696 -4.070 4.703 1.00 0.00 O ATOM 108 CB PHE A 7 -4.939 -4.792 1.598 1.00 0.00 C ATOM 109 CG PHE A 7 -4.159 -3.638 1.018 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.403 -2.319 1.450 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.291 -3.872 -0.063 1.00 0.00 C ATOM 112 CE1 PHE A 7 -3.890 -1.239 0.713 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.790 -2.795 -0.807 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.117 -1.482 -0.435 1.00 0.00 C ATOM 0 H PHE A 7 -6.162 -6.553 2.449 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.527 -5.705 2.938 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.892 -5.607 0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.981 -4.478 1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.982 -2.139 2.344 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -3.010 -4.883 -0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.089 -0.225 1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.155 -2.975 -1.662 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.772 -0.653 -1.035 1.00 0.00 H new ATOM 124 N VAL A 8 -5.900 -3.860 4.347 1.00 0.00 N ATOM 125 CA VAL A 8 -6.123 -2.889 5.408 1.00 0.00 C ATOM 126 C VAL A 8 -5.569 -3.385 6.748 1.00 0.00 C ATOM 127 O VAL A 8 -5.058 -2.578 7.523 1.00 0.00 O ATOM 128 CB VAL A 8 -7.618 -2.541 5.461 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.073 -1.961 6.807 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.885 -1.539 4.341 1.00 0.00 C ATOM 0 H VAL A 8 -6.746 -4.120 3.840 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.573 -1.973 5.192 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.190 -3.461 5.337 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.140 -1.741 6.766 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.882 -2.686 7.599 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.521 -1.044 7.013 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.940 -1.264 4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.277 -0.648 4.498 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.629 -1.989 3.382 1.00 0.00 H new ATOM 140 N SER A 9 -5.622 -4.700 7.003 1.00 0.00 N ATOM 141 CA SER A 9 -5.091 -5.259 8.244 1.00 0.00 C ATOM 142 C SER A 9 -3.564 -5.104 8.339 1.00 0.00 C ATOM 143 O SER A 9 -3.032 -4.963 9.438 1.00 0.00 O ATOM 144 CB SER A 9 -5.510 -6.726 8.389 1.00 0.00 C ATOM 145 OG SER A 9 -5.252 -7.176 9.703 1.00 0.00 O ATOM 0 H SER A 9 -6.025 -5.389 6.368 1.00 0.00 H new ATOM 0 HA SER A 9 -5.517 -4.693 9.072 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.570 -6.834 8.161 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.966 -7.341 7.672 1.00 0.00 H new ATOM 0 HG SER A 9 -5.524 -8.114 9.787 1.00 0.00 H new ATOM 151 N VAL A 10 -2.867 -5.147 7.196 1.00 0.00 N ATOM 152 CA VAL A 10 -1.412 -5.129 7.086 1.00 0.00 C ATOM 153 C VAL A 10 -0.885 -3.711 6.797 1.00 0.00 C ATOM 154 O VAL A 10 0.216 -3.359 7.219 1.00 0.00 O ATOM 155 CB VAL A 10 -1.010 -6.132 5.986 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.486 -6.074 5.653 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.360 -7.566 6.413 1.00 0.00 C ATOM 0 H VAL A 10 -3.326 -5.197 6.287 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.960 -5.425 8.033 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.571 -5.850 5.095 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.714 -6.800 4.873 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.742 -5.074 5.303 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.067 -6.306 6.546 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.070 -8.261 5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.826 -7.813 7.330 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.433 -7.642 6.587 1.00 0.00 H new ATOM 167 N PHE A 11 -1.656 -2.905 6.059 1.00 0.00 N ATOM 168 CA PHE A 11 -1.289 -1.594 5.561 1.00 0.00 C ATOM 169 C PHE A 11 -1.617 -0.549 6.616 1.00 0.00 C ATOM 170 O PHE A 11 -0.834 0.375 6.828 1.00 0.00 O ATOM 171 CB PHE A 11 -2.014 -1.341 4.225 1.00 0.00 C ATOM 172 CG PHE A 11 -1.278 -1.943 3.036 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.052 -3.332 2.981 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.787 -1.123 2.000 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.340 -3.896 1.914 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.111 -1.699 0.907 1.00 0.00 C ATOM 177 CZ PHE A 11 0.073 -3.091 0.846 1.00 0.00 C ATOM 0 H PHE A 11 -2.601 -3.173 5.784 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.218 -1.534 5.367 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.019 -1.761 4.276 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.124 -0.267 4.073 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.431 -3.968 3.768 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.929 -0.053 2.044 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.110 -4.951 1.916 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.267 -1.070 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.532 -3.539 -0.023 1.00 0.00 H new ATOM 187 N GLY A 12 -2.774 -0.701 7.272 1.00 0.00 N ATOM 188 CA GLY A 12 -3.244 0.227 8.281 1.00 0.00 C ATOM 189 C GLY A 12 -3.933 1.432 7.644 1.00 0.00 C ATOM 190 O GLY A 12 -4.224 2.396 8.351 1.00 0.00 O ATOM 0 H GLY A 12 -3.409 -1.483 7.108 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.938 -0.281 8.951 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.404 0.564 8.889 1.00 0.00 H new ATOM 194 N ILE A 13 -4.184 1.393 6.324 1.00 0.00 N ATOM 195 CA ILE A 13 -4.843 2.476 5.606 1.00 0.00 C ATOM 196 C ILE A 13 -5.829 1.907 4.592 1.00 0.00 C ATOM 197 O ILE A 13 -5.573 0.864 3.992 1.00 0.00 O ATOM 198 CB ILE A 13 -3.836 3.432 4.943 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.916 2.756 3.911 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.017 4.178 6.007 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.195 3.791 3.045 1.00 0.00 C ATOM 0 H ILE A 13 -3.931 0.603 5.731 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.396 3.072 6.332 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.431 4.149 4.378 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.183 2.136 4.426 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.504 2.094 3.276 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.311 4.849 5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.687 4.757 6.642 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.471 3.458 6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.553 3.281 2.327 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.930 4.394 2.511 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.588 4.437 3.679 1.00 0.00 H new ATOM 213 N THR A 14 -6.957 2.608 4.416 1.00 0.00 N ATOM 214 CA THR A 14 -8.041 2.202 3.536 1.00 0.00 C ATOM 215 C THR A 14 -7.660 2.202 2.068 1.00 0.00 C ATOM 216 O THR A 14 -6.718 2.858 1.635 1.00 0.00 O ATOM 217 CB THR A 14 -9.336 3.012 3.815 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.911 3.544 2.646 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.165 4.242 4.714 1.00 0.00 C ATOM 0 H THR A 14 -7.137 3.490 4.895 1.00 0.00 H new ATOM 0 HA THR A 14 -8.253 1.160 3.774 1.00 0.00 H new ATOM 0 HB THR A 14 -9.952 2.256 4.302 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.723 4.042 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.129 4.734 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.782 3.932 5.686 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.463 4.936 4.252 1.00 0.00 H new ATOM 227 N ARG A 15 -8.457 1.433 1.326 1.00 0.00 N ATOM 228 CA ARG A 15 -8.508 1.363 -0.113 1.00 0.00 C ATOM 229 C ARG A 15 -8.671 2.765 -0.700 1.00 0.00 C ATOM 230 O ARG A 15 -8.033 3.106 -1.694 1.00 0.00 O ATOM 231 CB ARG A 15 -9.720 0.473 -0.440 1.00 0.00 C ATOM 232 CG ARG A 15 -9.495 -0.368 -1.679 1.00 0.00 C ATOM 233 CD ARG A 15 -10.732 -1.238 -1.920 1.00 0.00 C ATOM 234 NE ARG A 15 -10.568 -2.042 -3.131 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.376 -3.047 -3.510 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.458 -3.365 -2.785 1.00 0.00 N ATOM 237 NH2 ARG A 15 -11.096 -3.739 -4.623 1.00 0.00 N ATOM 0 H ARG A 15 -9.129 0.800 1.759 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.594 0.951 -0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.928 -0.180 0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.600 1.099 -0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.311 0.273 -2.541 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.612 -0.995 -1.554 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.897 -1.891 -1.063 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.615 -0.606 -2.013 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.777 -1.822 -3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.675 -2.842 -1.936 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.064 -4.130 -3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.273 -3.502 -5.177 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.706 -4.503 -4.916 1.00 0.00 H new ATOM 251 N GLY A 16 -9.517 3.575 -0.050 1.00 0.00 N ATOM 252 CA GLY A 16 -9.772 4.957 -0.420 1.00 0.00 C ATOM 253 C GLY A 16 -8.513 5.808 -0.272 1.00 0.00 C ATOM 254 O GLY A 16 -8.097 6.459 -1.230 1.00 0.00 O ATOM 0 H GLY A 16 -10.051 3.273 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.125 5.001 -1.450 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.565 5.364 0.207 1.00 0.00 H new ATOM 258 N GLN A 17 -7.898 5.792 0.920 1.00 0.00 N ATOM 259 CA GLN A 17 -6.675 6.542 1.180 1.00 0.00 C ATOM 260 C GLN A 17 -5.562 6.109 0.230 1.00 0.00 C ATOM 261 O GLN A 17 -4.870 6.951 -0.333 1.00 0.00 O ATOM 262 CB GLN A 17 -6.214 6.338 2.626 1.00 0.00 C ATOM 263 CG GLN A 17 -7.004 7.216 3.602 1.00 0.00 C ATOM 264 CD GLN A 17 -6.673 6.915 5.064 1.00 0.00 C ATOM 265 OE1 GLN A 17 -7.513 7.109 5.938 1.00 0.00 O ATOM 266 NE2 GLN A 17 -5.461 6.430 5.343 1.00 0.00 N ATOM 0 H GLN A 17 -8.237 5.260 1.722 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.892 7.598 1.017 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.333 5.290 2.901 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.152 6.570 2.706 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.793 8.265 3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.071 7.067 3.437 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.786 6.281 4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.210 6.209 6.306 1.00 0.00 H new ATOM 275 N PHE A 18 -5.384 4.797 0.060 1.00 0.00 N ATOM 276 CA PHE A 18 -4.321 4.243 -0.752 1.00 0.00 C ATOM 277 C PHE A 18 -4.469 4.695 -2.204 1.00 0.00 C ATOM 278 O PHE A 18 -3.499 5.149 -2.801 1.00 0.00 O ATOM 279 CB PHE A 18 -4.330 2.721 -0.617 1.00 0.00 C ATOM 280 CG PHE A 18 -3.197 2.057 -1.362 1.00 0.00 C ATOM 281 CD1 PHE A 18 -1.940 1.910 -0.748 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.397 1.597 -2.677 1.00 0.00 C ATOM 283 CE1 PHE A 18 -0.901 1.256 -1.430 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.352 0.959 -3.364 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.109 0.774 -2.733 1.00 0.00 C ATOM 0 H PHE A 18 -5.983 4.092 0.489 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.355 4.610 -0.404 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.269 2.455 0.438 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.279 2.334 -0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.774 2.299 0.246 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.354 1.735 -3.158 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.059 1.124 -0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.502 0.611 -4.375 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.313 0.260 -3.251 1.00 0.00 H new ATOM 295 N ALA A 19 -5.685 4.607 -2.759 1.00 0.00 N ATOM 296 CA ALA A 19 -5.951 5.049 -4.122 1.00 0.00 C ATOM 297 C ALA A 19 -5.793 6.567 -4.286 1.00 0.00 C ATOM 298 O ALA A 19 -5.590 7.031 -5.407 1.00 0.00 O ATOM 299 CB ALA A 19 -7.362 4.614 -4.522 1.00 0.00 C ATOM 0 H ALA A 19 -6.501 4.230 -2.276 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.214 4.585 -4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.568 4.941 -5.541 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.437 3.528 -4.467 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.087 5.062 -3.843 1.00 0.00 H new ATOM 305 N ALA A 20 -5.837 7.335 -3.188 1.00 0.00 N ATOM 306 CA ALA A 20 -5.620 8.776 -3.195 1.00 0.00 C ATOM 307 C ALA A 20 -4.128 9.113 -3.091 1.00 0.00 C ATOM 308 O ALA A 20 -3.684 10.096 -3.681 1.00 0.00 O ATOM 309 CB ALA A 20 -6.414 9.428 -2.060 1.00 0.00 C ATOM 0 H ALA A 20 -6.028 6.960 -2.259 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.976 9.176 -4.144 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.247 10.505 -2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.476 9.224 -2.195 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.085 9.020 -1.104 1.00 0.00 H new ATOM 315 N LEU A 21 -3.357 8.311 -2.341 1.00 0.00 N ATOM 316 CA LEU A 21 -1.927 8.516 -2.142 1.00 0.00 C ATOM 317 C LEU A 21 -1.194 8.436 -3.491 1.00 0.00 C ATOM 318 O LEU A 21 -1.655 7.718 -4.378 1.00 0.00 O ATOM 319 CB LEU A 21 -1.383 7.442 -1.183 1.00 0.00 C ATOM 320 CG LEU A 21 -1.622 7.756 0.303 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.206 6.555 1.157 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.837 8.986 0.769 1.00 0.00 C ATOM 0 H LEU A 21 -3.721 7.493 -1.852 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.760 9.502 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.849 6.486 -1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.312 7.326 -1.352 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.685 7.966 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.377 6.781 2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.796 5.684 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.148 6.344 0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.038 9.168 1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.230 8.812 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.143 9.855 0.187 1.00 0.00 H new ATOM 334 N PRO A 22 -0.062 9.145 -3.670 1.00 0.00 N ATOM 335 CA PRO A 22 0.735 9.087 -4.889 1.00 0.00 C ATOM 336 C PRO A 22 1.088 7.656 -5.293 1.00 0.00 C ATOM 337 O PRO A 22 1.347 6.823 -4.428 1.00 0.00 O ATOM 338 CB PRO A 22 2.017 9.862 -4.584 1.00 0.00 C ATOM 339 CG PRO A 22 1.596 10.852 -3.507 1.00 0.00 C ATOM 340 CD PRO A 22 0.528 10.085 -2.725 1.00 0.00 C ATOM 0 HA PRO A 22 0.171 9.507 -5.722 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.810 9.201 -4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.396 10.372 -5.470 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.435 11.136 -2.871 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.198 11.771 -3.938 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.967 9.561 -1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.226 10.763 -2.326 1.00 0.00 H new ATOM 348 N GLY A 23 1.138 7.388 -6.604 1.00 0.00 N ATOM 349 CA GLY A 23 1.498 6.088 -7.154 1.00 0.00 C ATOM 350 C GLY A 23 2.833 5.568 -6.616 1.00 0.00 C ATOM 351 O GLY A 23 3.000 4.362 -6.443 1.00 0.00 O ATOM 0 H GLY A 23 0.925 8.084 -7.319 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.712 5.369 -6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.552 6.160 -8.240 1.00 0.00 H new ATOM 355 N TRP A 24 3.781 6.470 -6.331 1.00 0.00 N ATOM 356 CA TRP A 24 5.034 6.080 -5.710 1.00 0.00 C ATOM 357 C TRP A 24 4.802 5.607 -4.285 1.00 0.00 C ATOM 358 O TRP A 24 5.308 4.557 -3.910 1.00 0.00 O ATOM 359 CB TRP A 24 6.076 7.208 -5.788 1.00 0.00 C ATOM 360 CG TRP A 24 6.006 8.241 -4.706 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.427 9.461 -4.779 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.512 8.122 -3.344 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.496 10.085 -3.550 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.145 9.294 -2.623 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.158 7.094 -2.622 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.425 9.447 -1.257 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.522 7.278 -1.276 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.156 8.449 -0.592 1.00 0.00 C ATOM 0 H TRP A 24 3.696 7.468 -6.523 1.00 0.00 H new ATOM 0 HA TRP A 24 5.445 5.239 -6.269 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.070 6.760 -5.772 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.968 7.710 -6.750 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.978 9.883 -5.666 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.117 11.011 -3.352 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.375 6.155 -3.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.083 10.321 -0.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.087 6.513 -0.764 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.436 8.582 0.443 1.00 0.00 H new ATOM 379 N LYS A 25 4.086 6.383 -3.469 1.00 0.00 N ATOM 380 CA LYS A 25 3.877 6.020 -2.081 1.00 0.00 C ATOM 381 C LYS A 25 3.104 4.689 -2.063 1.00 0.00 C ATOM 382 O LYS A 25 3.333 3.854 -1.194 1.00 0.00 O ATOM 383 CB LYS A 25 3.191 7.173 -1.334 1.00 0.00 C ATOM 384 CG LYS A 25 2.512 6.766 -0.024 1.00 0.00 C ATOM 385 CD LYS A 25 3.516 6.271 1.030 1.00 0.00 C ATOM 386 CE LYS A 25 4.378 7.402 1.607 1.00 0.00 C ATOM 387 NZ LYS A 25 5.444 6.883 2.484 1.00 0.00 N ATOM 0 H LYS A 25 3.647 7.260 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 25 4.814 5.861 -1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.933 7.943 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.446 7.622 -1.991 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.961 7.617 0.376 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.784 5.980 -0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.974 5.783 1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.165 5.518 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.823 7.972 0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.747 8.090 2.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.907 7.675 2.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.032 6.236 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.146 6.372 1.912 1.00 0.00 H new ATOM 401 N GLN A 26 2.223 4.468 -3.052 1.00 0.00 N ATOM 402 CA GLN A 26 1.476 3.223 -3.186 1.00 0.00 C ATOM 403 C GLN A 26 2.432 2.046 -3.372 1.00 0.00 C ATOM 404 O GLN A 26 2.403 1.092 -2.594 1.00 0.00 O ATOM 405 CB GLN A 26 0.501 3.275 -4.371 1.00 0.00 C ATOM 406 CG GLN A 26 -0.730 4.142 -4.104 1.00 0.00 C ATOM 407 CD GLN A 26 -1.708 4.102 -5.279 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.817 3.093 -5.974 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.425 5.200 -5.510 1.00 0.00 N ATOM 0 H GLN A 26 2.014 5.153 -3.778 1.00 0.00 H new ATOM 0 HA GLN A 26 0.901 3.089 -2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.024 3.659 -5.247 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.178 2.262 -4.612 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.231 3.796 -3.200 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.419 5.171 -3.922 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.309 6.019 -4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.090 5.222 -6.283 1.00 0.00 H new ATOM 418 N LEU A 27 3.269 2.111 -4.416 1.00 0.00 N ATOM 419 CA LEU A 27 4.186 1.029 -4.755 1.00 0.00 C ATOM 420 C LEU A 27 5.205 0.807 -3.634 1.00 0.00 C ATOM 421 O LEU A 27 5.519 -0.333 -3.301 1.00 0.00 O ATOM 422 CB LEU A 27 4.785 1.298 -6.150 1.00 0.00 C ATOM 423 CG LEU A 27 6.083 2.113 -6.230 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.352 1.275 -6.004 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.191 2.751 -7.621 1.00 0.00 C ATOM 0 H LEU A 27 3.325 2.914 -5.043 1.00 0.00 H new ATOM 0 HA LEU A 27 3.661 0.077 -4.829 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.965 0.335 -6.628 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.030 1.813 -6.744 1.00 0.00 H new ATOM 0 HG LEU A 27 6.027 2.856 -5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.230 1.917 -6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.315 0.819 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.412 0.494 -6.762 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.111 3.332 -7.685 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.202 1.969 -8.380 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.336 3.406 -7.788 1.00 0.00 H new ATOM 437 N GLN A 28 5.672 1.900 -3.023 1.00 0.00 N ATOM 438 CA GLN A 28 6.555 1.903 -1.867 1.00 0.00 C ATOM 439 C GLN A 28 5.941 1.069 -0.740 1.00 0.00 C ATOM 440 O GLN A 28 6.583 0.139 -0.259 1.00 0.00 O ATOM 441 CB GLN A 28 6.841 3.356 -1.449 1.00 0.00 C ATOM 442 CG GLN A 28 7.854 3.490 -0.298 1.00 0.00 C ATOM 443 CD GLN A 28 7.256 4.179 0.931 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.771 5.179 1.424 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.154 3.635 1.436 1.00 0.00 N ATOM 0 H GLN A 28 5.432 2.840 -3.337 1.00 0.00 H new ATOM 0 HA GLN A 28 7.511 1.441 -2.115 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.215 3.905 -2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.905 3.828 -1.152 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.213 2.500 -0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.719 4.056 -0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.751 2.804 1.003 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.711 4.048 2.257 1.00 0.00 H new ATOM 454 N MET A 29 4.699 1.373 -0.331 1.00 0.00 N ATOM 455 CA MET A 29 4.006 0.624 0.705 1.00 0.00 C ATOM 456 C MET A 29 3.838 -0.848 0.340 1.00 0.00 C ATOM 457 O MET A 29 4.036 -1.696 1.202 1.00 0.00 O ATOM 458 CB MET A 29 2.657 1.270 1.037 1.00 0.00 C ATOM 459 CG MET A 29 2.867 2.589 1.783 1.00 0.00 C ATOM 460 SD MET A 29 1.361 3.370 2.419 1.00 0.00 S ATOM 461 CE MET A 29 1.016 2.292 3.833 1.00 0.00 C ATOM 0 H MET A 29 4.156 2.146 -0.715 1.00 0.00 H new ATOM 0 HA MET A 29 4.630 0.658 1.598 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.097 1.449 0.119 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.061 0.591 1.647 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.544 2.411 2.618 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.365 3.290 1.113 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.167 2.685 4.392 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.783 1.289 3.477 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.891 2.252 4.482 1.00 0.00 H new ATOM 471 N LYS A 30 3.495 -1.170 -0.914 1.00 0.00 N ATOM 472 CA LYS A 30 3.373 -2.560 -1.340 1.00 0.00 C ATOM 473 C LYS A 30 4.681 -3.323 -1.107 1.00 0.00 C ATOM 474 O LYS A 30 4.666 -4.384 -0.483 1.00 0.00 O ATOM 475 CB LYS A 30 2.910 -2.657 -2.798 1.00 0.00 C ATOM 476 CG LYS A 30 1.431 -2.270 -2.925 1.00 0.00 C ATOM 477 CD LYS A 30 0.955 -2.215 -4.383 1.00 0.00 C ATOM 478 CE LYS A 30 1.026 -3.584 -5.073 1.00 0.00 C ATOM 479 NZ LYS A 30 0.410 -3.545 -6.410 1.00 0.00 N ATOM 0 H LYS A 30 3.299 -0.486 -1.645 1.00 0.00 H new ATOM 0 HA LYS A 30 2.605 -3.033 -0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.517 -2.001 -3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.058 -3.673 -3.165 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.823 -2.989 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.273 -1.297 -2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.071 -1.848 -4.414 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.566 -1.501 -4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.067 -3.896 -5.159 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.520 -4.329 -4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.474 -4.485 -6.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.589 -3.271 -6.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.909 -2.851 -7.002 1.00 0.00 H new ATOM 493 N LYS A 31 5.809 -2.778 -1.574 1.00 0.00 N ATOM 494 CA LYS A 31 7.121 -3.363 -1.347 1.00 0.00 C ATOM 495 C LYS A 31 7.449 -3.475 0.145 1.00 0.00 C ATOM 496 O LYS A 31 7.952 -4.508 0.575 1.00 0.00 O ATOM 497 CB LYS A 31 8.192 -2.554 -2.086 1.00 0.00 C ATOM 498 CG LYS A 31 8.004 -2.646 -3.603 1.00 0.00 C ATOM 499 CD LYS A 31 9.184 -1.979 -4.321 1.00 0.00 C ATOM 500 CE LYS A 31 9.077 -2.114 -5.843 1.00 0.00 C ATOM 501 NZ LYS A 31 9.278 -3.504 -6.291 1.00 0.00 N ATOM 0 H LYS A 31 5.831 -1.917 -2.120 1.00 0.00 H new ATOM 0 HA LYS A 31 7.108 -4.378 -1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.144 -1.511 -1.773 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.182 -2.923 -1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.928 -3.690 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.071 -2.161 -3.892 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.223 -0.923 -4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.117 -2.429 -3.981 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.097 -1.766 -6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.818 -1.470 -6.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.299 -3.534 -7.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.179 -3.863 -5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.498 -4.097 -5.943 1.00 0.00 H new ATOM 515 N GLU A 32 7.172 -2.428 0.930 1.00 0.00 N ATOM 516 CA GLU A 32 7.543 -2.348 2.338 1.00 0.00 C ATOM 517 C GLU A 32 6.772 -3.364 3.180 1.00 0.00 C ATOM 518 O GLU A 32 7.385 -4.166 3.883 1.00 0.00 O ATOM 519 CB GLU A 32 7.312 -0.915 2.841 1.00 0.00 C ATOM 520 CG GLU A 32 8.494 -0.008 2.479 1.00 0.00 C ATOM 521 CD GLU A 32 8.280 1.437 2.922 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.252 1.752 3.521 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.283 2.305 2.609 1.00 0.00 O ATOM 0 H GLU A 32 6.676 -1.602 0.595 1.00 0.00 H new ATOM 0 HA GLU A 32 8.600 -2.596 2.439 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.396 -0.516 2.405 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.173 -0.923 3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.401 -0.396 2.943 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.651 -0.034 1.401 1.00 0.00 H new ATOM 531 N LYS A 33 5.438 -3.347 3.094 1.00 0.00 N ATOM 532 CA LYS A 33 4.576 -4.350 3.711 1.00 0.00 C ATOM 533 C LYS A 33 4.935 -5.751 3.202 1.00 0.00 C ATOM 534 O LYS A 33 4.755 -6.726 3.928 1.00 0.00 O ATOM 535 CB LYS A 33 3.100 -4.016 3.452 1.00 0.00 C ATOM 536 CG LYS A 33 2.517 -3.038 4.483 1.00 0.00 C ATOM 537 CD LYS A 33 3.316 -1.737 4.647 1.00 0.00 C ATOM 538 CE LYS A 33 2.566 -0.700 5.492 1.00 0.00 C ATOM 539 NZ LYS A 33 2.191 -1.212 6.824 1.00 0.00 N ATOM 0 H LYS A 33 4.924 -2.626 2.587 1.00 0.00 H new ATOM 0 HA LYS A 33 4.735 -4.340 4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.000 -3.587 2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.517 -4.937 3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.496 -2.789 4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.460 -3.539 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.276 -1.958 5.114 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.529 -1.317 3.664 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.190 0.186 5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.667 -0.387 4.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.794 -0.438 7.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.481 -1.964 6.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.033 -1.595 7.298 1.00 0.00 H new ATOM 553 N GLY A 34 5.453 -5.842 1.971 1.00 0.00 N ATOM 554 CA GLY A 34 6.052 -7.043 1.420 1.00 0.00 C ATOM 555 C GLY A 34 7.284 -7.433 2.241 1.00 0.00 C ATOM 556 O GLY A 34 7.168 -8.205 3.192 1.00 0.00 O ATOM 0 H GLY A 34 5.463 -5.056 1.321 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.327 -7.857 1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.335 -6.875 0.381 1.00 0.00 H new ATOM 560 N LEU A 35 8.465 -6.943 1.842 1.00 0.00 N ATOM 561 CA LEU A 35 9.739 -7.281 2.465 1.00 0.00 C ATOM 562 C LEU A 35 10.872 -6.337 2.024 1.00 0.00 C ATOM 563 O LEU A 35 12.034 -6.744 2.019 1.00 0.00 O ATOM 564 CB LEU A 35 10.099 -8.753 2.174 1.00 0.00 C ATOM 565 CG LEU A 35 10.267 -9.066 0.673 1.00 0.00 C ATOM 566 CD1 LEU A 35 11.389 -10.093 0.483 1.00 0.00 C ATOM 567 CD2 LEU A 35 8.981 -9.626 0.049 1.00 0.00 C ATOM 0 H LEU A 35 8.557 -6.290 1.064 1.00 0.00 H new ATOM 0 HA LEU A 35 9.625 -7.151 3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.025 -9.001 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 35 9.321 -9.396 2.585 1.00 0.00 H new ATOM 0 HG LEU A 35 10.509 -8.128 0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.506 -10.312 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 35 12.322 -9.689 0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.138 -11.009 1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.149 -9.831 -1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.702 -10.549 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 35 8.178 -8.897 0.154 1.00 0.00 H new ATOM 579 N PHE A 36 10.560 -5.092 1.640 1.00 0.00 N ATOM 580 CA PHE A 36 11.550 -4.150 1.129 1.00 0.00 C ATOM 581 C PHE A 36 11.049 -2.718 1.318 1.00 0.00 C ATOM 582 O PHE A 36 11.421 -2.119 2.351 1.00 0.00 O ATOM 583 CB PHE A 36 11.855 -4.471 -0.343 1.00 0.00 C ATOM 584 CG PHE A 36 12.950 -3.617 -0.953 1.00 0.00 C ATOM 585 CD1 PHE A 36 14.300 -3.943 -0.727 1.00 0.00 C ATOM 586 CD2 PHE A 36 12.625 -2.496 -1.742 1.00 0.00 C ATOM 587 CE1 PHE A 36 15.320 -3.157 -1.292 1.00 0.00 C ATOM 588 CE2 PHE A 36 13.645 -1.710 -2.305 1.00 0.00 C ATOM 589 CZ PHE A 36 14.992 -2.041 -2.082 1.00 0.00 C ATOM 590 OXT PHE A 36 10.294 -2.245 0.441 1.00 0.00 O ATOM 0 H PHE A 36 9.613 -4.715 1.677 1.00 0.00 H new ATOM 0 HA PHE A 36 12.482 -4.245 1.687 1.00 0.00 H new ATOM 0 HB2 PHE A 36 12.141 -5.520 -0.422 1.00 0.00 H new ATOM 0 HB3 PHE A 36 10.943 -4.344 -0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 36 14.553 -4.799 -0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.590 -2.240 -1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 36 16.355 -3.411 -1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 36 13.393 -0.851 -2.909 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.775 -1.438 -2.517 1.00 0.00 H new TER 600 PHE A 36