USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 266 hydrogens (9 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 NoAdj-H: A 13 ASNHD21 : A 13 ASN ND2 : A 101 XYP C1B :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= -0.203 K(o=-0.2,f=-6!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0057) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 176:sc= 0 (180deg=-0.0107) USER MOD Single : A 15 THR OG1 : rot 88:sc= 1.17 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.096 X(o=-0.096,f=-0.013) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.973 K(o=0.97,f=-0.013) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 XYP O2B : rot 180:sc= 0 USER MOD Single : A 101 XYP O3B : rot 180:sc= 0 USER MOD Single : A 101 XYP O4B : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.203 -2.484 2.838 1.00 0.00 N ATOM 2 CA LYS A 1 -10.944 -1.711 3.021 1.00 0.00 C ATOM 3 C LYS A 1 -10.104 -1.685 1.741 1.00 0.00 C ATOM 4 O LYS A 1 -10.097 -0.668 1.043 1.00 0.00 O ATOM 5 CB LYS A 1 -10.165 -2.171 4.280 1.00 0.00 C ATOM 6 CG LYS A 1 -8.763 -1.557 4.479 1.00 0.00 C ATOM 7 CD LYS A 1 -8.747 -0.019 4.537 1.00 0.00 C ATOM 8 CE LYS A 1 -7.317 0.534 4.629 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.670 0.210 5.929 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.745 -2.479 3.725 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.771 -2.049 2.083 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.974 -3.464 2.578 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.211 -0.672 3.212 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.767 -1.940 5.158 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.061 -3.255 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.336 -1.948 5.402 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.117 -1.885 3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.236 0.383 3.650 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.323 0.318 5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.718 0.125 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.339 1.616 4.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.720 0.632 5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.244 0.593 6.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.594 -0.822 6.031 1.00 0.00 H new ATOM 25 N LEU A 2 -9.380 -2.765 1.427 1.00 0.00 N ATOM 26 CA LEU A 2 -8.456 -2.861 0.291 1.00 0.00 C ATOM 27 C LEU A 2 -9.122 -3.560 -0.924 1.00 0.00 C ATOM 28 O LEU A 2 -9.815 -4.564 -0.719 1.00 0.00 O ATOM 29 CB LEU A 2 -7.209 -3.604 0.804 1.00 0.00 C ATOM 30 CG LEU A 2 -5.945 -3.421 -0.047 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.356 -2.016 0.097 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.881 -4.405 0.429 1.00 0.00 C ATOM 0 H LEU A 2 -9.422 -3.625 1.974 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.173 -1.875 -0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.997 -3.267 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.438 -4.668 0.862 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.225 -3.588 -1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.463 -1.931 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.092 -1.278 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.093 -1.837 1.140 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.978 -4.283 -0.170 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.650 -4.213 1.477 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.253 -5.424 0.321 1.00 0.00 H new ATOM 44 N PRO A 3 -8.958 -3.066 -2.170 1.00 0.00 N ATOM 45 CA PRO A 3 -9.598 -3.644 -3.357 1.00 0.00 C ATOM 46 C PRO A 3 -9.066 -5.047 -3.728 1.00 0.00 C ATOM 47 O PRO A 3 -7.975 -5.429 -3.287 1.00 0.00 O ATOM 48 CB PRO A 3 -9.382 -2.627 -4.486 1.00 0.00 C ATOM 49 CG PRO A 3 -8.147 -1.847 -4.048 1.00 0.00 C ATOM 50 CD PRO A 3 -8.258 -1.845 -2.532 1.00 0.00 C ATOM 0 HA PRO A 3 -10.657 -3.815 -3.165 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.223 -3.122 -5.444 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.246 -1.973 -4.605 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.228 -2.327 -4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.145 -0.835 -4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.271 -1.812 -2.070 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.803 -0.967 -2.184 1.00 0.00 H new ATOM 58 N PRO A 4 -9.803 -5.822 -4.553 1.00 0.00 N ATOM 59 CA PRO A 4 -9.458 -7.204 -4.904 1.00 0.00 C ATOM 60 C PRO A 4 -8.046 -7.382 -5.484 1.00 0.00 C ATOM 61 O PRO A 4 -7.571 -6.575 -6.286 1.00 0.00 O ATOM 62 CB PRO A 4 -10.530 -7.668 -5.896 1.00 0.00 C ATOM 63 CG PRO A 4 -11.742 -6.828 -5.505 1.00 0.00 C ATOM 64 CD PRO A 4 -11.111 -5.495 -5.113 1.00 0.00 C ATOM 0 HA PRO A 4 -9.440 -7.808 -3.997 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.230 -7.488 -6.928 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.731 -8.735 -5.804 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.442 -6.717 -6.333 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.294 -7.274 -4.678 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.013 -4.840 -5.978 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.728 -4.970 -4.384 1.00 0.00 H new ATOM 72 N GLY A 5 -7.379 -8.466 -5.078 1.00 0.00 N ATOM 73 CA GLY A 5 -6.031 -8.850 -5.514 1.00 0.00 C ATOM 74 C GLY A 5 -4.874 -8.114 -4.824 1.00 0.00 C ATOM 75 O GLY A 5 -3.765 -8.648 -4.789 1.00 0.00 O ATOM 0 H GLY A 5 -7.778 -9.127 -4.411 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.907 -9.920 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.955 -8.682 -6.588 1.00 0.00 H new ATOM 79 N TRP A 6 -5.102 -6.936 -4.238 1.00 0.00 N ATOM 80 CA TRP A 6 -4.078 -6.187 -3.498 1.00 0.00 C ATOM 81 C TRP A 6 -3.778 -6.740 -2.094 1.00 0.00 C ATOM 82 O TRP A 6 -4.635 -7.337 -1.439 1.00 0.00 O ATOM 83 CB TRP A 6 -4.429 -4.697 -3.438 1.00 0.00 C ATOM 84 CG TRP A 6 -4.387 -3.970 -4.746 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.440 -3.820 -5.579 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.225 -3.507 -5.502 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.043 -3.155 -6.721 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.677 -2.982 -6.752 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.836 -3.458 -5.248 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.796 -2.441 -7.700 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.942 -2.914 -6.196 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.420 -2.410 -7.419 1.00 0.00 C ATOM 0 H TRP A 6 -6.009 -6.470 -4.263 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.155 -6.317 -4.063 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.429 -4.594 -3.017 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.741 -4.207 -2.748 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.443 -4.169 -5.381 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.680 -2.833 -7.449 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.452 -3.842 -4.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.171 -2.053 -8.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.116 -2.885 -5.981 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.730 -2.000 -8.141 1.00 0.00 H new ATOM 103 N GLU A 7 -2.557 -6.491 -1.620 1.00 0.00 N ATOM 104 CA GLU A 7 -2.046 -6.834 -0.289 1.00 0.00 C ATOM 105 C GLU A 7 -0.958 -5.837 0.151 1.00 0.00 C ATOM 106 O GLU A 7 -0.152 -5.389 -0.671 1.00 0.00 O ATOM 107 CB GLU A 7 -1.517 -8.287 -0.325 1.00 0.00 C ATOM 108 CG GLU A 7 -0.712 -8.797 0.886 1.00 0.00 C ATOM 109 CD GLU A 7 -1.447 -8.797 2.247 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.979 -9.502 3.174 1.00 0.00 O ATOM 111 OE2 GLU A 7 -2.478 -8.103 2.418 1.00 0.00 O ATOM 0 H GLU A 7 -1.855 -6.016 -2.187 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.846 -6.768 0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.372 -8.950 -0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.890 -8.392 -1.210 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.384 -9.815 0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.186 -8.186 0.982 1.00 0.00 H new ATOM 118 N LYS A 8 -0.914 -5.484 1.443 1.00 0.00 N ATOM 119 CA LYS A 8 0.146 -4.630 2.009 1.00 0.00 C ATOM 120 C LYS A 8 1.476 -5.362 2.172 1.00 0.00 C ATOM 121 O LYS A 8 1.525 -6.492 2.669 1.00 0.00 O ATOM 122 CB LYS A 8 -0.284 -3.992 3.340 1.00 0.00 C ATOM 123 CG LYS A 8 -1.154 -2.767 3.052 1.00 0.00 C ATOM 124 CD LYS A 8 -1.657 -2.049 4.310 1.00 0.00 C ATOM 125 CE LYS A 8 -0.525 -1.247 4.965 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.993 -0.530 6.178 1.00 0.00 N ATOM 0 H LYS A 8 -1.610 -5.781 2.127 1.00 0.00 H new ATOM 0 HA LYS A 8 0.304 -3.834 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.838 -4.713 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.593 -3.702 3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.582 -2.062 2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.012 -3.076 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.479 -1.382 4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.050 -2.778 5.018 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.291 -1.919 5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.126 -0.529 4.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.202 0.001 6.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.755 0.129 5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.351 -1.218 6.871 1.00 0.00 H new ATOM 140 N ARG A 9 2.561 -4.682 1.806 1.00 0.00 N ATOM 141 CA ARG A 9 3.964 -5.118 1.956 1.00 0.00 C ATOM 142 C ARG A 9 4.812 -4.044 2.632 1.00 0.00 C ATOM 143 O ARG A 9 4.375 -2.918 2.872 1.00 0.00 O ATOM 144 CB ARG A 9 4.597 -5.468 0.595 1.00 0.00 C ATOM 145 CG ARG A 9 3.841 -6.438 -0.310 1.00 0.00 C ATOM 146 CD ARG A 9 3.448 -7.807 0.263 1.00 0.00 C ATOM 147 NE ARG A 9 4.543 -8.465 1.005 1.00 0.00 N ATOM 148 CZ ARG A 9 4.532 -8.849 2.272 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.556 -8.570 3.091 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.533 -9.528 2.753 1.00 0.00 N ATOM 0 H ARG A 9 2.490 -3.761 1.373 1.00 0.00 H new ATOM 0 HA ARG A 9 3.945 -6.010 2.582 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.743 -4.539 0.044 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.586 -5.886 0.782 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.929 -5.942 -0.642 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.451 -6.611 -1.197 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.592 -7.684 0.926 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.129 -8.456 -0.552 1.00 0.00 H new ATOM 0 HE ARG A 9 5.402 -8.643 0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.753 -8.032 2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.595 -8.889 4.059 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.324 -9.763 2.154 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.526 -9.825 3.729 1.00 0.00 H new ATOM 164 N MET A 10 6.057 -4.414 2.902 1.00 0.00 N ATOM 165 CA MET A 10 7.071 -3.535 3.496 1.00 0.00 C ATOM 166 C MET A 10 8.502 -3.975 3.143 1.00 0.00 C ATOM 167 O MET A 10 8.832 -5.163 3.190 1.00 0.00 O ATOM 168 CB MET A 10 6.872 -3.468 5.023 1.00 0.00 C ATOM 169 CG MET A 10 7.674 -2.329 5.667 1.00 0.00 C ATOM 170 SD MET A 10 7.525 -2.216 7.470 1.00 0.00 S ATOM 171 CE MET A 10 8.570 -3.615 7.964 1.00 0.00 C ATOM 0 H MET A 10 6.404 -5.354 2.712 1.00 0.00 H new ATOM 0 HA MET A 10 6.940 -2.539 3.074 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.813 -3.333 5.243 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.172 -4.417 5.468 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.726 -2.455 5.411 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.351 -1.384 5.230 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.646 -3.647 9.051 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.128 -4.544 7.604 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.565 -3.496 7.534 1.00 0.00 H new ATOM 181 N PHE A 11 9.354 -3.005 2.806 1.00 0.00 N ATOM 182 CA PHE A 11 10.799 -3.165 2.622 1.00 0.00 C ATOM 183 C PHE A 11 11.612 -3.407 3.905 1.00 0.00 C ATOM 184 O PHE A 11 11.181 -3.035 4.999 1.00 0.00 O ATOM 185 CB PHE A 11 11.357 -1.996 1.794 1.00 0.00 C ATOM 186 CG PHE A 11 10.980 -2.029 0.324 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.625 -2.923 -0.552 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.995 -1.155 -0.173 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.283 -2.944 -1.917 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.660 -1.170 -1.539 1.00 0.00 C ATOM 191 CZ PHE A 11 10.301 -2.067 -2.411 1.00 0.00 C ATOM 0 H PHE A 11 9.044 -2.046 2.647 1.00 0.00 H new ATOM 0 HA PHE A 11 10.923 -4.097 2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.003 -1.060 2.226 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.444 -1.995 1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.383 -3.594 -0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.495 -0.471 0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.775 -3.634 -2.586 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.910 -0.492 -1.918 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.040 -2.083 -3.459 1.00 0.00 H new ATOM 201 N ALA A 12 12.824 -3.959 3.781 1.00 0.00 N ATOM 202 CA ALA A 12 13.731 -4.196 4.913 1.00 0.00 C ATOM 203 C ALA A 12 14.149 -2.907 5.661 1.00 0.00 C ATOM 204 O ALA A 12 14.503 -2.963 6.842 1.00 0.00 O ATOM 205 CB ALA A 12 14.956 -4.951 4.382 1.00 0.00 C ATOM 0 H ALA A 12 13.208 -4.257 2.884 1.00 0.00 H new ATOM 0 HA ALA A 12 13.199 -4.787 5.659 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.649 -5.142 5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.639 -5.899 3.947 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.452 -4.350 3.620 1.00 0.00 H new ATOM 211 N ASN A 13 14.082 -1.745 4.998 1.00 0.00 N ATOM 212 CA ASN A 13 14.334 -0.421 5.587 1.00 0.00 C ATOM 213 C ASN A 13 13.118 0.199 6.324 1.00 0.00 C ATOM 214 O ASN A 13 13.231 1.301 6.869 1.00 0.00 O ATOM 215 CB ASN A 13 14.904 0.512 4.498 1.00 0.00 C ATOM 216 CG ASN A 13 13.953 0.816 3.346 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.733 0.761 3.496 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.509 1.183 2.200 1.00 0.00 N ATOM 0 H ASN A 13 13.844 -1.698 4.007 1.00 0.00 H new ATOM 0 HA ASN A 13 15.070 -0.552 6.380 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.198 1.452 4.964 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.809 0.061 4.092 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.525 1.217 2.114 1.00 0.00 H new ATOM 224 N GLY A 14 11.962 -0.479 6.345 1.00 0.00 N ATOM 225 CA GLY A 14 10.732 -0.012 7.003 1.00 0.00 C ATOM 226 C GLY A 14 9.783 0.823 6.127 1.00 0.00 C ATOM 227 O GLY A 14 8.917 1.516 6.664 1.00 0.00 O ATOM 0 H GLY A 14 11.853 -1.388 5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.187 -0.881 7.371 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.011 0.582 7.873 1.00 0.00 H new ATOM 231 N THR A 15 9.910 0.767 4.795 1.00 0.00 N ATOM 232 CA THR A 15 9.065 1.516 3.844 1.00 0.00 C ATOM 233 C THR A 15 7.900 0.644 3.376 1.00 0.00 C ATOM 234 O THR A 15 8.117 -0.454 2.864 1.00 0.00 O ATOM 235 CB THR A 15 9.895 1.955 2.626 1.00 0.00 C ATOM 236 OG1 THR A 15 10.951 2.791 3.040 1.00 0.00 O ATOM 237 CG2 THR A 15 9.084 2.707 1.574 1.00 0.00 C ATOM 0 H THR A 15 10.615 0.190 4.335 1.00 0.00 H new ATOM 0 HA THR A 15 8.675 2.399 4.350 1.00 0.00 H new ATOM 0 HB THR A 15 10.264 1.036 2.171 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.732 2.244 3.266 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.734 2.986 0.744 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.281 2.067 1.207 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.657 3.606 2.018 1.00 0.00 H new ATOM 245 N VAL A 16 6.664 1.129 3.512 1.00 0.00 N ATOM 246 CA VAL A 16 5.430 0.365 3.239 1.00 0.00 C ATOM 247 C VAL A 16 4.964 0.644 1.806 1.00 0.00 C ATOM 248 O VAL A 16 5.051 1.775 1.321 1.00 0.00 O ATOM 249 CB VAL A 16 4.339 0.753 4.261 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.947 0.192 3.940 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.723 0.264 5.664 1.00 0.00 C ATOM 0 H VAL A 16 6.482 2.084 3.821 1.00 0.00 H new ATOM 0 HA VAL A 16 5.626 -0.703 3.338 1.00 0.00 H new ATOM 0 HB VAL A 16 4.281 1.840 4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.241 0.511 4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.620 0.563 2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.990 -0.897 3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.944 0.545 6.373 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.831 -0.821 5.654 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.667 0.720 5.962 1.00 0.00 H new ATOM 261 N TYR A 17 4.468 -0.392 1.126 1.00 0.00 N ATOM 262 CA TYR A 17 3.975 -0.330 -0.256 1.00 0.00 C ATOM 263 C TYR A 17 2.905 -1.422 -0.468 1.00 0.00 C ATOM 264 O TYR A 17 2.553 -2.171 0.448 1.00 0.00 O ATOM 265 CB TYR A 17 5.161 -0.509 -1.227 1.00 0.00 C ATOM 266 CG TYR A 17 5.796 -1.890 -1.281 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.768 -2.258 -0.329 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.462 -2.781 -2.323 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.417 -3.505 -0.428 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.101 -4.033 -2.418 1.00 0.00 C ATOM 271 CZ TYR A 17 7.089 -4.392 -1.477 1.00 0.00 C ATOM 272 OH TYR A 17 7.713 -5.596 -1.578 1.00 0.00 O ATOM 0 H TYR A 17 4.395 -1.325 1.531 1.00 0.00 H new ATOM 0 HA TYR A 17 3.515 0.639 -0.451 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.822 -0.251 -2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.934 0.211 -0.957 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.016 -1.584 0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.714 -2.502 -3.050 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.166 -3.783 0.299 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.835 -4.717 -3.210 1.00 0.00 H new ATOM 0 HH TYR A 17 7.366 -6.080 -2.356 1.00 0.00 H new ATOM 282 N TYR A 18 2.366 -1.494 -1.684 1.00 0.00 N ATOM 283 CA TYR A 18 1.257 -2.361 -2.079 1.00 0.00 C ATOM 284 C TYR A 18 1.615 -3.325 -3.213 1.00 0.00 C ATOM 285 O TYR A 18 2.322 -2.951 -4.152 1.00 0.00 O ATOM 286 CB TYR A 18 0.027 -1.506 -2.408 1.00 0.00 C ATOM 287 CG TYR A 18 -0.504 -0.757 -1.204 1.00 0.00 C ATOM 288 CD1 TYR A 18 0.046 0.494 -0.861 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.515 -1.323 -0.408 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.376 1.161 0.304 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.978 -0.633 0.727 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.395 0.597 1.102 1.00 0.00 C ATOM 293 OH TYR A 18 -1.814 1.227 2.231 1.00 0.00 O ATOM 0 H TYR A 18 2.707 -0.922 -2.457 1.00 0.00 H new ATOM 0 HA TYR A 18 1.022 -3.005 -1.232 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.285 -0.792 -3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.759 -2.147 -2.808 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.795 0.943 -1.496 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.935 -2.284 -0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.077 2.100 0.586 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.784 -1.046 1.315 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.522 0.699 2.657 1.00 0.00 H new ATOM 303 N PHE A 19 1.107 -4.554 -3.142 1.00 0.00 N ATOM 304 CA PHE A 19 1.355 -5.631 -4.099 1.00 0.00 C ATOM 305 C PHE A 19 0.100 -6.370 -4.565 1.00 0.00 C ATOM 306 O PHE A 19 -0.701 -6.797 -3.733 1.00 0.00 O ATOM 307 CB PHE A 19 2.450 -6.563 -3.567 1.00 0.00 C ATOM 308 CG PHE A 19 2.620 -7.881 -4.295 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.394 -7.926 -5.468 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.052 -9.067 -3.784 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.606 -9.146 -6.131 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.288 -10.291 -4.434 1.00 0.00 C ATOM 313 CZ PHE A 19 3.057 -10.331 -5.611 1.00 0.00 C ATOM 0 H PHE A 19 0.486 -4.838 -2.385 1.00 0.00 H new ATOM 0 HA PHE A 19 1.718 -5.165 -5.015 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.400 -6.029 -3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.239 -6.775 -2.519 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.828 -7.018 -5.861 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.438 -9.035 -2.896 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.190 -9.174 -7.039 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.877 -11.204 -4.028 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.226 -11.271 -6.115 1.00 0.00 H new ATOM 323 N ASN A 20 -0.088 -6.526 -5.872 1.00 0.00 N ATOM 324 CA ASN A 20 -1.192 -7.288 -6.440 1.00 0.00 C ATOM 325 C ASN A 20 -0.742 -8.745 -6.632 1.00 0.00 C ATOM 326 O ASN A 20 0.052 -9.044 -7.524 1.00 0.00 O ATOM 327 CB ASN A 20 -1.642 -6.607 -7.740 1.00 0.00 C ATOM 328 CG ASN A 20 -2.925 -7.210 -8.287 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.152 -8.411 -8.249 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.786 -6.402 -8.860 1.00 0.00 N ATOM 0 H ASN A 20 0.531 -6.121 -6.574 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.056 -7.309 -5.776 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.791 -5.543 -7.558 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.853 -6.696 -8.487 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.641 -6.776 -9.272 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.600 -5.400 -8.894 1.00 0.00 H new ATOM 337 N HIS A 21 -1.241 -9.663 -5.801 1.00 0.00 N ATOM 338 CA HIS A 21 -0.814 -11.071 -5.819 1.00 0.00 C ATOM 339 C HIS A 21 -1.313 -11.837 -7.056 1.00 0.00 C ATOM 340 O HIS A 21 -0.715 -12.846 -7.439 1.00 0.00 O ATOM 341 CB HIS A 21 -1.214 -11.750 -4.494 1.00 0.00 C ATOM 342 CG HIS A 21 -2.504 -12.543 -4.544 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.620 -13.907 -4.836 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.755 -12.029 -4.378 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.939 -14.176 -4.836 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.642 -13.068 -4.549 1.00 0.00 N ATOM 0 H HIS A 21 -1.950 -9.456 -5.098 1.00 0.00 H new ATOM 0 HA HIS A 21 0.273 -11.094 -5.903 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.408 -12.416 -4.187 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.306 -10.984 -3.724 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -4.003 -11.002 -4.155 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.371 -15.145 -5.038 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.657 -13.007 -4.471 1.00 0.00 H new ATOM 354 N ILE A 22 -2.376 -11.349 -7.705 1.00 0.00 N ATOM 355 CA ILE A 22 -2.996 -11.978 -8.878 1.00 0.00 C ATOM 356 C ILE A 22 -2.200 -11.660 -10.157 1.00 0.00 C ATOM 357 O ILE A 22 -1.999 -12.531 -11.007 1.00 0.00 O ATOM 358 CB ILE A 22 -4.474 -11.527 -8.992 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.220 -11.904 -7.689 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.148 -12.166 -10.219 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.729 -11.646 -7.660 1.00 0.00 C ATOM 0 H ILE A 22 -2.840 -10.486 -7.423 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.979 -13.061 -8.755 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.513 -10.446 -9.126 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.052 -12.964 -7.496 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.765 -11.354 -6.865 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.185 -11.835 -10.278 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.619 -11.865 -11.123 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.119 -13.252 -10.126 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.132 -11.952 -6.695 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.919 -10.584 -7.812 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.211 -12.218 -8.452 1.00 0.00 H new ATOM 373 N THR A 23 -1.724 -10.416 -10.277 1.00 0.00 N ATOM 374 CA THR A 23 -1.044 -9.857 -11.465 1.00 0.00 C ATOM 375 C THR A 23 0.467 -9.635 -11.330 1.00 0.00 C ATOM 376 O THR A 23 1.139 -9.326 -12.318 1.00 0.00 O ATOM 377 CB THR A 23 -1.737 -8.568 -11.935 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.382 -7.506 -11.080 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.264 -8.630 -11.943 1.00 0.00 C ATOM 0 H THR A 23 -1.802 -9.737 -9.520 1.00 0.00 H new ATOM 0 HA THR A 23 -1.140 -10.637 -12.220 1.00 0.00 H new ATOM 0 HB THR A 23 -1.402 -8.426 -12.962 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.822 -6.683 -11.380 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.665 -7.677 -12.288 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.592 -9.426 -12.612 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.625 -8.832 -10.935 1.00 0.00 H new ATOM 387 N ASN A 24 1.008 -9.791 -10.118 1.00 0.00 N ATOM 388 CA ASN A 24 2.380 -9.464 -9.708 1.00 0.00 C ATOM 389 C ASN A 24 2.775 -7.971 -9.834 1.00 0.00 C ATOM 390 O ASN A 24 3.957 -7.636 -9.707 1.00 0.00 O ATOM 391 CB ASN A 24 3.391 -10.449 -10.334 1.00 0.00 C ATOM 392 CG ASN A 24 3.115 -11.893 -9.947 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.177 -12.275 -8.786 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.848 -12.755 -10.903 1.00 0.00 N ATOM 0 H ASN A 24 0.464 -10.174 -9.345 1.00 0.00 H new ATOM 0 HA ASN A 24 2.414 -9.609 -8.628 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.360 -10.355 -11.420 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.399 -10.178 -10.019 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.694 -13.737 -10.676 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.795 -12.442 -11.872 1.00 0.00 H new ATOM 401 N ALA A 25 1.816 -7.063 -10.063 1.00 0.00 N ATOM 402 CA ALA A 25 2.053 -5.614 -10.037 1.00 0.00 C ATOM 403 C ALA A 25 2.355 -5.088 -8.614 1.00 0.00 C ATOM 404 O ALA A 25 1.996 -5.716 -7.616 1.00 0.00 O ATOM 405 CB ALA A 25 0.840 -4.904 -10.654 1.00 0.00 C ATOM 0 H ALA A 25 0.850 -7.315 -10.272 1.00 0.00 H new ATOM 0 HA ALA A 25 2.944 -5.397 -10.626 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.004 -3.826 -10.641 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.707 -5.238 -11.683 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.054 -5.143 -10.077 1.00 0.00 H new ATOM 411 N SER A 26 2.983 -3.913 -8.506 1.00 0.00 N ATOM 412 CA SER A 26 3.260 -3.236 -7.226 1.00 0.00 C ATOM 413 C SER A 26 3.335 -1.710 -7.358 1.00 0.00 C ATOM 414 O SER A 26 3.695 -1.180 -8.415 1.00 0.00 O ATOM 415 CB SER A 26 4.532 -3.783 -6.557 1.00 0.00 C ATOM 416 OG SER A 26 5.675 -3.620 -7.382 1.00 0.00 O ATOM 0 H SER A 26 3.320 -3.393 -9.316 1.00 0.00 H new ATOM 0 HA SER A 26 2.408 -3.459 -6.583 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.693 -3.270 -5.609 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.396 -4.840 -6.329 1.00 0.00 H new ATOM 0 HG SER A 26 6.464 -3.978 -6.923 1.00 0.00 H new ATOM 422 N GLN A 27 2.970 -0.996 -6.288 1.00 0.00 N ATOM 423 CA GLN A 27 2.956 0.473 -6.224 1.00 0.00 C ATOM 424 C GLN A 27 3.095 0.985 -4.777 1.00 0.00 C ATOM 425 O GLN A 27 2.701 0.305 -3.831 1.00 0.00 O ATOM 426 CB GLN A 27 1.673 1.003 -6.894 1.00 0.00 C ATOM 427 CG GLN A 27 0.371 0.702 -6.133 1.00 0.00 C ATOM 428 CD GLN A 27 -0.857 1.240 -6.869 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.066 1.017 -8.056 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.720 1.973 -6.200 1.00 0.00 N ATOM 0 H GLN A 27 2.668 -1.434 -5.418 1.00 0.00 H new ATOM 0 HA GLN A 27 3.821 0.854 -6.768 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.764 2.082 -7.016 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.599 0.575 -7.894 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.270 -0.375 -5.998 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.421 1.145 -5.138 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.564 2.170 -5.211 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.546 2.345 -6.670 1.00 0.00 H new ATOM 439 N PHE A 28 3.632 2.193 -4.590 1.00 0.00 N ATOM 440 CA PHE A 28 3.725 2.851 -3.276 1.00 0.00 C ATOM 441 C PHE A 28 2.439 3.478 -2.713 1.00 0.00 C ATOM 442 O PHE A 28 2.134 3.341 -1.526 1.00 0.00 O ATOM 443 CB PHE A 28 4.958 3.769 -3.226 1.00 0.00 C ATOM 444 CG PHE A 28 4.956 4.796 -2.107 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.501 4.474 -0.849 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.392 6.070 -2.317 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.480 5.419 0.192 1.00 0.00 C ATOM 448 CE2 PHE A 28 4.367 7.014 -1.274 1.00 0.00 C ATOM 449 CZ PHE A 28 4.913 6.688 -0.019 1.00 0.00 C ATOM 0 H PHE A 28 4.019 2.751 -5.351 1.00 0.00 H new ATOM 0 HA PHE A 28 3.867 2.042 -2.560 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.849 3.149 -3.126 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.039 4.293 -4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.936 3.499 -0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.978 6.323 -3.282 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.900 5.170 1.155 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.929 7.988 -1.437 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.897 7.412 0.782 1.00 0.00 H new ATOM 459 N GLU A 29 1.669 4.153 -3.570 1.00 0.00 N ATOM 460 CA GLU A 29 0.410 4.816 -3.201 1.00 0.00 C ATOM 461 C GLU A 29 -0.718 3.804 -2.919 1.00 0.00 C ATOM 462 O GLU A 29 -0.856 2.798 -3.621 1.00 0.00 O ATOM 463 CB GLU A 29 0.038 5.827 -4.301 1.00 0.00 C ATOM 464 CG GLU A 29 -1.257 6.605 -4.009 1.00 0.00 C ATOM 465 CD GLU A 29 -1.554 7.733 -5.022 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.755 7.982 -5.960 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.611 8.395 -4.881 1.00 0.00 O ATOM 0 H GLU A 29 1.904 4.258 -4.557 1.00 0.00 H new ATOM 0 HA GLU A 29 0.550 5.356 -2.264 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.857 6.535 -4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.071 5.298 -5.248 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.094 5.907 -4.002 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.193 7.036 -3.010 1.00 0.00 H new ATOM 474 N ARG A 30 -1.551 4.073 -1.904 1.00 0.00 N ATOM 475 CA ARG A 30 -2.646 3.185 -1.475 1.00 0.00 C ATOM 476 C ARG A 30 -3.689 2.970 -2.602 1.00 0.00 C ATOM 477 O ARG A 30 -4.218 3.957 -3.120 1.00 0.00 O ATOM 478 CB ARG A 30 -3.206 3.725 -0.144 1.00 0.00 C ATOM 479 CG ARG A 30 -4.385 2.933 0.440 1.00 0.00 C ATOM 480 CD ARG A 30 -5.742 3.429 -0.083 1.00 0.00 C ATOM 481 NE ARG A 30 -6.590 2.314 -0.530 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.652 1.810 0.066 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.032 2.140 1.266 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.368 0.940 -0.572 1.00 0.00 N ATOM 0 H ARG A 30 -1.484 4.926 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.283 2.175 -1.283 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.401 3.741 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.522 4.758 -0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.268 1.878 0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.368 3.010 1.527 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.254 3.984 0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.583 4.120 -0.910 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.323 1.876 -1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.497 2.825 1.800 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.865 1.714 1.673 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.106 0.658 -1.516 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.194 0.537 -0.130 1.00 0.00 H new ATOM 498 N PRO A 31 -3.992 1.717 -3.006 1.00 0.00 N ATOM 499 CA PRO A 31 -4.795 1.410 -4.196 1.00 0.00 C ATOM 500 C PRO A 31 -6.299 1.653 -4.025 1.00 0.00 C ATOM 501 O PRO A 31 -6.915 1.163 -3.075 1.00 0.00 O ATOM 502 CB PRO A 31 -4.510 -0.064 -4.507 1.00 0.00 C ATOM 503 CG PRO A 31 -4.155 -0.662 -3.149 1.00 0.00 C ATOM 504 CD PRO A 31 -3.425 0.487 -2.471 1.00 0.00 C ATOM 0 HA PRO A 31 -4.515 2.081 -5.008 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.379 -0.555 -4.945 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.691 -0.171 -5.218 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.042 -0.965 -2.593 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.523 -1.545 -3.246 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.551 0.441 -1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.354 0.436 -2.669 1.00 0.00 H new ATOM 512 N SER A 32 -6.906 2.365 -4.975 1.00 0.00 N ATOM 513 CA SER A 32 -8.362 2.579 -5.069 1.00 0.00 C ATOM 514 C SER A 32 -9.106 1.500 -5.879 1.00 0.00 C ATOM 515 O SER A 32 -10.318 1.336 -5.708 1.00 0.00 O ATOM 516 CB SER A 32 -8.629 3.966 -5.670 1.00 0.00 C ATOM 517 OG SER A 32 -8.045 4.081 -6.959 1.00 0.00 O ATOM 0 H SER A 32 -6.389 2.824 -5.725 1.00 0.00 H new ATOM 0 HA SER A 32 -8.755 2.510 -4.055 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.703 4.137 -5.737 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.224 4.736 -5.013 1.00 0.00 H new ATOM 0 HG SER A 32 -8.229 4.972 -7.323 1.00 0.00 H new ATOM 523 N GLY A 33 -8.400 0.747 -6.736 1.00 0.00 N ATOM 524 CA GLY A 33 -8.945 -0.333 -7.577 1.00 0.00 C ATOM 525 C GLY A 33 -7.929 -0.892 -8.572 1.00 0.00 C ATOM 526 O GLY A 33 -7.978 -0.484 -9.754 1.00 0.00 O ATOM 527 OXT GLY A 33 -7.096 -1.730 -8.164 1.00 0.00 O ATOM 0 H GLY A 33 -7.397 0.877 -6.868 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.298 -1.141 -6.936 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.810 0.042 -8.123 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.745 1.653 1.054 1.00 0.00 C HETATM 533 C2B XYP A 101 14.501 2.716 0.220 1.00 0.00 C HETATM 534 C3B XYP A 101 13.683 3.075 -1.032 1.00 0.00 C HETATM 535 C4B XYP A 101 13.360 1.805 -1.840 1.00 0.00 C HETATM 536 C5B XYP A 101 12.653 0.760 -0.958 1.00 0.00 C HETATM 537 O2B XYP A 101 14.707 3.909 1.016 1.00 0.00 O HETATM 538 O3B XYP A 101 14.440 3.989 -1.873 1.00 0.00 O HETATM 539 O4B XYP A 101 12.497 2.178 -2.948 1.00 0.00 O HETATM 540 O5B XYP A 101 13.484 0.470 0.231 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.281 1.382 -3.477 1.00 0.00 H new HETATM 0 HO3B XYP A 101 13.914 4.212 -2.669 1.00 0.00 H new HETATM 0 HO2B XYP A 101 15.187 4.578 0.485 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.676 1.131 -0.649 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 12.482 -0.154 -1.526 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.286 1.363 -2.208 1.00 0.00 H new HETATM 0 H3B XYP A 101 12.755 3.549 -0.714 1.00 0.00 H new HETATM 0 H2B XYP A 101 15.466 2.309 -0.081 1.00 0.00 H new