USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=10 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 15 THR OG1 : rot 84:sc= 1.53 USER MOD Set 1.2: A 101 XYP O2B : rot -35:sc= 0.693 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.0108) 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 20 ASN : amide:sc= -0.198 K(o=-0.2,f=-6.3!) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00227 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.132 X(o=0.13,f=0) USER MOD Single : A 32 SER OG : 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 -12.109 -2.166 2.719 1.00 0.00 N ATOM 2 CA LYS A 1 -10.978 -1.207 2.585 1.00 0.00 C ATOM 3 C LYS A 1 -10.183 -1.432 1.297 1.00 0.00 C ATOM 4 O LYS A 1 -10.265 -0.614 0.378 1.00 0.00 O ATOM 5 CB LYS A 1 -10.084 -1.183 3.849 1.00 0.00 C ATOM 6 CG LYS A 1 -8.853 -0.266 3.704 1.00 0.00 C ATOM 7 CD LYS A 1 -8.014 -0.241 4.988 1.00 0.00 C ATOM 8 CE LYS A 1 -6.718 0.538 4.734 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.910 0.654 5.976 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.620 -1.978 3.605 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.758 -2.052 1.914 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.740 -3.138 2.732 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.411 -0.210 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.678 -0.851 4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.750 -2.197 4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.238 -0.611 2.873 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.179 0.746 3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.579 0.225 5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.784 -1.258 5.305 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.134 0.036 3.962 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.956 1.533 4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.039 1.186 5.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.461 1.154 6.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.664 -0.296 6.320 1.00 0.00 H new ATOM 25 N LEU A 2 -9.367 -2.491 1.233 1.00 0.00 N ATOM 26 CA LEU A 2 -8.417 -2.749 0.145 1.00 0.00 C ATOM 27 C LEU A 2 -9.083 -3.526 -1.021 1.00 0.00 C ATOM 28 O LEU A 2 -9.793 -4.502 -0.751 1.00 0.00 O ATOM 29 CB LEU A 2 -7.218 -3.496 0.762 1.00 0.00 C ATOM 30 CG LEU A 2 -5.927 -3.445 -0.067 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.273 -2.061 -0.020 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.918 -4.439 0.504 1.00 0.00 C ATOM 0 H LEU A 2 -9.349 -3.211 1.956 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.073 -1.817 -0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.016 -3.077 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.496 -4.539 0.910 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.196 -3.684 -1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.363 -2.068 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.964 -1.318 -0.419 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.026 -1.810 1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.001 -4.404 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.696 -4.178 1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.336 -5.445 0.465 1.00 0.00 H new ATOM 44 N PRO A 3 -8.898 -3.127 -2.297 1.00 0.00 N ATOM 45 CA PRO A 3 -9.551 -3.766 -3.444 1.00 0.00 C ATOM 46 C PRO A 3 -9.036 -5.196 -3.733 1.00 0.00 C ATOM 47 O PRO A 3 -7.951 -5.566 -3.268 1.00 0.00 O ATOM 48 CB PRO A 3 -9.332 -2.820 -4.632 1.00 0.00 C ATOM 49 CG PRO A 3 -8.082 -2.031 -4.251 1.00 0.00 C ATOM 50 CD PRO A 3 -8.171 -1.948 -2.736 1.00 0.00 C ATOM 0 HA PRO A 3 -10.611 -3.913 -3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.188 -3.372 -5.561 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.189 -2.163 -4.782 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.172 -2.538 -4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.075 -1.042 -4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.177 -1.918 -2.291 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.686 -1.038 -2.428 1.00 0.00 H new ATOM 58 N PRO A 4 -9.782 -6.008 -4.515 1.00 0.00 N ATOM 59 CA PRO A 4 -9.438 -7.400 -4.816 1.00 0.00 C ATOM 60 C PRO A 4 -8.026 -7.600 -5.389 1.00 0.00 C ATOM 61 O PRO A 4 -7.550 -6.814 -6.214 1.00 0.00 O ATOM 62 CB PRO A 4 -10.511 -7.899 -5.790 1.00 0.00 C ATOM 63 CG PRO A 4 -11.723 -7.046 -5.425 1.00 0.00 C ATOM 64 CD PRO A 4 -11.091 -5.700 -5.081 1.00 0.00 C ATOM 0 HA PRO A 4 -9.419 -7.971 -3.888 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.213 -7.755 -6.828 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.711 -8.963 -5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.426 -6.964 -6.254 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.273 -7.463 -4.581 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.996 -5.075 -5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.706 -5.150 -4.368 1.00 0.00 H new ATOM 72 N GLY A 5 -7.355 -8.667 -4.949 1.00 0.00 N ATOM 73 CA GLY A 5 -6.006 -9.055 -5.373 1.00 0.00 C ATOM 74 C GLY A 5 -4.847 -8.294 -4.714 1.00 0.00 C ATOM 75 O GLY A 5 -3.731 -8.816 -4.684 1.00 0.00 O ATOM 0 H GLY A 5 -7.750 -9.309 -4.262 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.876 -10.119 -5.173 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.934 -8.922 -6.453 1.00 0.00 H new ATOM 79 N TRP A 6 -5.079 -7.103 -4.155 1.00 0.00 N ATOM 80 CA TRP A 6 -4.055 -6.327 -3.443 1.00 0.00 C ATOM 81 C TRP A 6 -3.736 -6.838 -2.030 1.00 0.00 C ATOM 82 O TRP A 6 -4.594 -7.386 -1.332 1.00 0.00 O ATOM 83 CB TRP A 6 -4.416 -4.838 -3.422 1.00 0.00 C ATOM 84 CG TRP A 6 -4.334 -4.141 -4.743 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.347 -4.040 -5.630 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.149 -3.667 -5.455 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.911 -3.401 -6.772 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.550 -3.182 -6.738 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.779 -3.578 -5.135 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.638 -2.636 -7.653 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.853 -3.030 -6.045 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.278 -2.563 -7.302 1.00 0.00 C ATOM 0 H TRP A 6 -5.990 -6.645 -4.183 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.136 -6.467 -4.012 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.430 -4.732 -3.037 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.754 -4.331 -2.720 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.350 -4.406 -5.469 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.518 -3.125 -7.544 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.433 -3.936 -4.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.975 -2.277 -8.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.191 -2.968 -5.775 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.561 -2.149 -7.996 1.00 0.00 H new ATOM 103 N GLU A 7 -2.503 -6.597 -1.585 1.00 0.00 N ATOM 104 CA GLU A 7 -2.000 -6.865 -0.236 1.00 0.00 C ATOM 105 C GLU A 7 -0.963 -5.791 0.148 1.00 0.00 C ATOM 106 O GLU A 7 -0.176 -5.352 -0.698 1.00 0.00 O ATOM 107 CB GLU A 7 -1.365 -8.270 -0.216 1.00 0.00 C ATOM 108 CG GLU A 7 -1.133 -8.802 1.208 1.00 0.00 C ATOM 109 CD GLU A 7 -0.197 -10.028 1.276 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.584 -10.284 0.326 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.215 -10.736 2.312 1.00 0.00 O ATOM 0 H GLU A 7 -1.789 -6.188 -2.188 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.814 -6.830 0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.010 -8.963 -0.756 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.413 -8.241 -0.747 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.713 -8.003 1.819 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.095 -9.067 1.647 1.00 0.00 H new ATOM 118 N LYS A 8 -0.933 -5.368 1.418 1.00 0.00 N ATOM 119 CA LYS A 8 0.145 -4.514 1.945 1.00 0.00 C ATOM 120 C LYS A 8 1.470 -5.271 2.080 1.00 0.00 C ATOM 121 O LYS A 8 1.492 -6.451 2.438 1.00 0.00 O ATOM 122 CB LYS A 8 -0.249 -3.853 3.275 1.00 0.00 C ATOM 123 CG LYS A 8 -1.145 -2.646 2.985 1.00 0.00 C ATOM 124 CD LYS A 8 -1.619 -1.906 4.241 1.00 0.00 C ATOM 125 CE LYS A 8 -0.469 -1.087 4.848 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.888 -0.382 6.086 1.00 0.00 N ATOM 0 H LYS A 8 -1.648 -5.604 2.106 1.00 0.00 H new ATOM 0 HA LYS A 8 0.297 -3.722 1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.773 -4.567 3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.642 -3.539 3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.602 -1.948 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.016 -2.980 2.422 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.450 -1.247 3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.990 -2.622 4.974 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.369 -1.747 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.116 -0.360 4.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.085 0.159 6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.671 0.267 5.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.201 -1.078 6.793 1.00 0.00 H new ATOM 140 N ARG A 9 2.570 -4.562 1.835 1.00 0.00 N ATOM 141 CA ARG A 9 3.967 -5.022 1.948 1.00 0.00 C ATOM 142 C ARG A 9 4.856 -3.971 2.605 1.00 0.00 C ATOM 143 O ARG A 9 4.457 -2.825 2.812 1.00 0.00 O ATOM 144 CB ARG A 9 4.539 -5.389 0.563 1.00 0.00 C ATOM 145 CG ARG A 9 3.858 -6.551 -0.158 1.00 0.00 C ATOM 146 CD ARG A 9 3.969 -7.884 0.597 1.00 0.00 C ATOM 147 NE ARG A 9 3.192 -8.956 -0.053 1.00 0.00 N ATOM 148 CZ ARG A 9 3.623 -9.872 -0.897 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.811 -9.846 -1.435 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.828 -10.850 -1.206 1.00 0.00 N ATOM 0 H ARG A 9 2.514 -3.589 1.533 1.00 0.00 H new ATOM 0 HA ARG A 9 3.959 -5.910 2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.482 -4.508 -0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.595 -5.630 0.681 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.805 -6.311 -0.305 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.300 -6.664 -1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.016 -8.181 0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.617 -7.751 1.620 1.00 0.00 H new ATOM 0 HE ARG A 9 2.199 -8.993 0.179 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.457 -9.090 -1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.094 -10.581 -2.083 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.894 -10.897 -0.798 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.137 -11.572 -1.857 1.00 0.00 H new ATOM 164 N MET A 10 6.083 -4.378 2.908 1.00 0.00 N ATOM 165 CA MET A 10 7.104 -3.513 3.510 1.00 0.00 C ATOM 166 C MET A 10 8.536 -3.984 3.205 1.00 0.00 C ATOM 167 O MET A 10 8.842 -5.178 3.271 1.00 0.00 O ATOM 168 CB MET A 10 6.870 -3.416 5.030 1.00 0.00 C ATOM 169 CG MET A 10 7.662 -2.270 5.676 1.00 0.00 C ATOM 170 SD MET A 10 7.517 -2.164 7.481 1.00 0.00 S ATOM 171 CE MET A 10 8.592 -3.545 7.967 1.00 0.00 C ATOM 0 H MET A 10 6.406 -5.331 2.742 1.00 0.00 H new ATOM 0 HA MET A 10 7.005 -2.524 3.062 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.807 -3.272 5.222 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.153 -4.358 5.499 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.715 -2.384 5.417 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.327 -1.327 5.243 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.673 -3.578 9.053 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.167 -4.481 7.606 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.582 -3.405 7.534 1.00 0.00 H new ATOM 181 N PHE A 11 9.417 -3.034 2.891 1.00 0.00 N ATOM 182 CA PHE A 11 10.865 -3.218 2.768 1.00 0.00 C ATOM 183 C PHE A 11 11.615 -3.477 4.086 1.00 0.00 C ATOM 184 O PHE A 11 11.156 -3.068 5.156 1.00 0.00 O ATOM 185 CB PHE A 11 11.482 -2.051 1.979 1.00 0.00 C ATOM 186 CG PHE A 11 11.201 -2.065 0.489 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.215 -1.219 -0.055 1.00 0.00 C ATOM 188 CD2 PHE A 11 11.940 -2.910 -0.363 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.969 -1.217 -1.439 1.00 0.00 C ATOM 190 CE2 PHE A 11 11.691 -2.910 -1.747 1.00 0.00 C ATOM 191 CZ PHE A 11 10.705 -2.063 -2.286 1.00 0.00 C ATOM 0 H PHE A 11 9.129 -2.073 2.707 1.00 0.00 H new ATOM 0 HA PHE A 11 10.995 -4.147 2.213 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.110 -1.114 2.395 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.561 -2.061 2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.646 -0.569 0.594 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.699 -3.559 0.048 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.214 -0.565 -1.852 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.257 -3.561 -2.397 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.514 -2.063 -3.349 1.00 0.00 H new ATOM 201 N ALA A 12 12.808 -4.077 4.019 1.00 0.00 N ATOM 202 CA ALA A 12 13.668 -4.306 5.190 1.00 0.00 C ATOM 203 C ALA A 12 14.114 -3.004 5.900 1.00 0.00 C ATOM 204 O ALA A 12 14.451 -3.027 7.086 1.00 0.00 O ATOM 205 CB ALA A 12 14.877 -5.130 4.729 1.00 0.00 C ATOM 0 H ALA A 12 13.209 -4.420 3.146 1.00 0.00 H new ATOM 0 HA ALA A 12 13.090 -4.846 5.940 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.535 -5.317 5.578 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.535 -6.080 4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.421 -4.579 3.962 1.00 0.00 H new ATOM 211 N ASN A 13 14.090 -1.865 5.194 1.00 0.00 N ATOM 212 CA ASN A 13 14.375 -0.528 5.733 1.00 0.00 C ATOM 213 C ASN A 13 13.180 0.135 6.470 1.00 0.00 C ATOM 214 O ASN A 13 13.334 1.229 7.018 1.00 0.00 O ATOM 215 CB ASN A 13 14.923 0.356 4.588 1.00 0.00 C ATOM 216 CG ASN A 13 13.917 0.680 3.490 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.710 0.546 3.678 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.397 1.167 2.354 1.00 0.00 N ATOM 0 H ASN A 13 13.864 -1.849 4.199 1.00 0.00 H new ATOM 0 HA ASN A 13 15.128 -0.637 6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.288 1.291 5.013 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.780 -0.146 4.139 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.404 1.267 2.227 1.00 0.00 H new ATOM 224 N GLY A 14 11.994 -0.494 6.481 1.00 0.00 N ATOM 225 CA GLY A 14 10.770 0.031 7.107 1.00 0.00 C ATOM 226 C GLY A 14 9.849 0.866 6.196 1.00 0.00 C ATOM 227 O GLY A 14 8.979 1.577 6.705 1.00 0.00 O ATOM 0 H GLY A 14 11.856 -1.405 6.044 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.196 -0.810 7.498 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.057 0.645 7.961 1.00 0.00 H new ATOM 231 N THR A 15 10.004 0.791 4.868 1.00 0.00 N ATOM 232 CA THR A 15 9.190 1.535 3.883 1.00 0.00 C ATOM 233 C THR A 15 8.027 0.669 3.395 1.00 0.00 C ATOM 234 O THR A 15 8.243 -0.450 2.934 1.00 0.00 O ATOM 235 CB THR A 15 10.061 1.932 2.679 1.00 0.00 C ATOM 236 OG1 THR A 15 11.122 2.757 3.106 1.00 0.00 O ATOM 237 CG2 THR A 15 9.320 2.664 1.567 1.00 0.00 C ATOM 0 H THR A 15 10.713 0.200 4.433 1.00 0.00 H new ATOM 0 HA THR A 15 8.796 2.430 4.364 1.00 0.00 H new ATOM 0 HB THR A 15 10.412 0.988 2.263 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.858 2.200 3.434 1.00 0.00 H new ATOM 0 HG21 THR A 15 10.015 2.903 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.523 2.028 1.181 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.891 3.585 1.961 1.00 0.00 H new ATOM 245 N VAL A 16 6.796 1.180 3.460 1.00 0.00 N ATOM 246 CA VAL A 16 5.560 0.424 3.172 1.00 0.00 C ATOM 247 C VAL A 16 5.146 0.635 1.710 1.00 0.00 C ATOM 248 O VAL A 16 5.293 1.730 1.159 1.00 0.00 O ATOM 249 CB VAL A 16 4.440 0.874 4.137 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.051 0.315 3.801 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.770 0.450 5.574 1.00 0.00 C ATOM 0 H VAL A 16 6.619 2.151 3.719 1.00 0.00 H new ATOM 0 HA VAL A 16 5.739 -0.641 3.323 1.00 0.00 H new ATOM 0 HB VAL A 16 4.400 1.958 4.029 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.326 0.681 4.528 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.760 0.641 2.802 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.079 -0.774 3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.972 0.774 6.241 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.864 -0.635 5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.709 0.909 5.882 1.00 0.00 H new ATOM 261 N TYR A 17 4.614 -0.419 1.084 1.00 0.00 N ATOM 262 CA TYR A 17 4.099 -0.412 -0.289 1.00 0.00 C ATOM 263 C TYR A 17 2.940 -1.417 -0.444 1.00 0.00 C ATOM 264 O TYR A 17 2.502 -2.052 0.518 1.00 0.00 O ATOM 265 CB TYR A 17 5.246 -0.699 -1.282 1.00 0.00 C ATOM 266 CG TYR A 17 5.894 -2.077 -1.224 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.947 -2.324 -0.320 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.511 -3.083 -2.140 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.638 -3.552 -0.353 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.204 -4.309 -2.179 1.00 0.00 C ATOM 271 CZ TYR A 17 7.276 -4.542 -1.293 1.00 0.00 C ATOM 272 OH TYR A 17 7.940 -5.728 -1.333 1.00 0.00 O ATOM 0 H TYR A 17 4.527 -1.330 1.533 1.00 0.00 H new ATOM 0 HA TYR A 17 3.698 0.576 -0.515 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.863 -0.549 -2.291 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.025 0.047 -1.122 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.225 -1.569 0.401 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.684 -2.911 -2.813 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.445 -3.736 0.341 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.914 -5.071 -2.888 1.00 0.00 H new ATOM 0 HH TYR A 17 7.560 -6.292 -2.039 1.00 0.00 H new ATOM 282 N TYR A 18 2.431 -1.548 -1.667 1.00 0.00 N ATOM 283 CA TYR A 18 1.310 -2.399 -2.057 1.00 0.00 C ATOM 284 C TYR A 18 1.671 -3.358 -3.192 1.00 0.00 C ATOM 285 O TYR A 18 2.409 -2.988 -4.109 1.00 0.00 O ATOM 286 CB TYR A 18 0.104 -1.527 -2.426 1.00 0.00 C ATOM 287 CG TYR A 18 -0.430 -0.720 -1.264 1.00 0.00 C ATOM 288 CD1 TYR A 18 0.110 0.551 -0.979 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.453 -1.249 -0.459 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.353 1.280 0.131 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.950 -0.502 0.623 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.391 0.759 0.932 1.00 0.00 C ATOM 293 OH TYR A 18 -1.851 1.470 1.995 1.00 0.00 O ATOM 0 H TYR A 18 2.813 -1.032 -2.459 1.00 0.00 H new ATOM 0 HA TYR A 18 1.051 -3.025 -1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.388 -0.848 -3.230 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.691 -2.164 -2.812 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.880 0.965 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.857 -2.228 -0.671 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.086 2.238 0.370 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.761 -0.892 1.220 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.567 0.969 2.439 1.00 0.00 H new ATOM 303 N PHE A 19 1.133 -4.575 -3.153 1.00 0.00 N ATOM 304 CA PHE A 19 1.381 -5.634 -4.131 1.00 0.00 C ATOM 305 C PHE A 19 0.133 -6.414 -4.554 1.00 0.00 C ATOM 306 O PHE A 19 -0.629 -6.857 -3.695 1.00 0.00 O ATOM 307 CB PHE A 19 2.522 -6.533 -3.640 1.00 0.00 C ATOM 308 CG PHE A 19 2.716 -7.822 -4.413 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.137 -9.023 -3.963 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.505 -7.819 -5.578 1.00 0.00 C ATOM 311 CE1 PHE A 19 2.363 -10.220 -4.667 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.719 -9.013 -6.290 1.00 0.00 C ATOM 313 CZ PHE A 19 3.148 -10.215 -5.834 1.00 0.00 C ATOM 0 H PHE A 19 0.490 -4.862 -2.415 1.00 0.00 H new ATOM 0 HA PHE A 19 1.693 -5.151 -5.057 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.451 -5.964 -3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.342 -6.781 -2.594 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.519 -9.026 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.947 -6.897 -5.926 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.933 -11.144 -4.311 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.321 -9.007 -7.186 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.312 -11.133 -6.379 1.00 0.00 H new ATOM 323 N ASN A 20 -0.091 -6.588 -5.855 1.00 0.00 N ATOM 324 CA ASN A 20 -1.204 -7.371 -6.381 1.00 0.00 C ATOM 325 C ASN A 20 -0.743 -8.815 -6.634 1.00 0.00 C ATOM 326 O ASN A 20 0.051 -9.071 -7.542 1.00 0.00 O ATOM 327 CB ASN A 20 -1.750 -6.681 -7.638 1.00 0.00 C ATOM 328 CG ASN A 20 -3.068 -7.292 -8.076 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.229 -8.502 -8.144 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.048 -6.484 -8.409 1.00 0.00 N ATOM 0 H ASN A 20 0.502 -6.185 -6.580 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.021 -7.425 -5.661 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.888 -5.618 -7.441 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.023 -6.764 -8.446 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.940 -6.866 -8.723 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.917 -5.474 -8.354 1.00 0.00 H new ATOM 337 N HIS A 21 -1.239 -9.773 -5.849 1.00 0.00 N ATOM 338 CA HIS A 21 -0.803 -11.176 -5.927 1.00 0.00 C ATOM 339 C HIS A 21 -1.418 -11.950 -7.111 1.00 0.00 C ATOM 340 O HIS A 21 -0.908 -13.011 -7.479 1.00 0.00 O ATOM 341 CB HIS A 21 -1.009 -11.860 -4.562 1.00 0.00 C ATOM 342 CG HIS A 21 -2.247 -12.719 -4.433 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.276 -14.116 -4.495 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.521 -12.263 -4.273 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.565 -14.468 -4.353 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.334 -13.374 -4.211 1.00 0.00 N ATOM 0 H HIS A 21 -1.953 -9.603 -5.141 1.00 0.00 H new ATOM 0 HA HIS A 21 0.264 -11.186 -6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.137 -12.480 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.044 -11.089 -3.793 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.833 -11.231 -4.207 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.931 -15.484 -4.353 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.346 -13.368 -4.080 1.00 0.00 H new ATOM 354 N ILE A 22 -2.462 -11.407 -7.753 1.00 0.00 N ATOM 355 CA ILE A 22 -3.089 -11.971 -8.957 1.00 0.00 C ATOM 356 C ILE A 22 -2.271 -11.624 -10.215 1.00 0.00 C ATOM 357 O ILE A 22 -2.102 -12.461 -11.105 1.00 0.00 O ATOM 358 CB ILE A 22 -4.529 -11.418 -9.115 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.392 -11.496 -7.835 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.250 -12.091 -10.291 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.699 -12.908 -7.323 1.00 0.00 C ATOM 0 H ILE A 22 -2.905 -10.542 -7.442 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.122 -13.055 -8.845 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.404 -10.355 -9.321 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.885 -10.945 -7.043 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.336 -10.985 -8.024 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.258 -11.685 -10.380 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.699 -11.901 -11.212 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.305 -13.166 -10.117 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.310 -12.844 -6.422 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.240 -13.463 -8.089 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.766 -13.422 -7.093 1.00 0.00 H new ATOM 373 N THR A 23 -1.759 -10.390 -10.282 1.00 0.00 N ATOM 374 CA THR A 23 -1.128 -9.778 -11.471 1.00 0.00 C ATOM 375 C THR A 23 0.375 -9.495 -11.379 1.00 0.00 C ATOM 376 O THR A 23 0.997 -9.127 -12.379 1.00 0.00 O ATOM 377 CB THR A 23 -1.889 -8.515 -11.910 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.532 -7.441 -11.070 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.413 -8.622 -11.857 1.00 0.00 C ATOM 0 H THR A 23 -1.770 -9.760 -9.480 1.00 0.00 H new ATOM 0 HA THR A 23 -1.206 -10.555 -12.231 1.00 0.00 H new ATOM 0 HB THR A 23 -1.606 -8.368 -12.952 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.014 -6.634 -11.348 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.855 -7.681 -12.185 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.744 -9.427 -12.513 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.728 -8.834 -10.835 1.00 0.00 H new ATOM 387 N ASN A 24 0.963 -9.655 -10.190 1.00 0.00 N ATOM 388 CA ASN A 24 2.336 -9.278 -9.825 1.00 0.00 C ATOM 389 C ASN A 24 2.656 -7.766 -9.934 1.00 0.00 C ATOM 390 O ASN A 24 3.825 -7.374 -9.851 1.00 0.00 O ATOM 391 CB ASN A 24 3.369 -10.203 -10.508 1.00 0.00 C ATOM 392 CG ASN A 24 3.188 -11.666 -10.137 1.00 0.00 C ATOM 393 OD1 ASN A 24 2.430 -12.406 -10.749 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.918 -12.151 -9.154 1.00 0.00 N ATOM 0 H ASN A 24 0.464 -10.077 -9.407 1.00 0.00 H new ATOM 0 HA ASN A 24 2.420 -9.449 -8.752 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.287 -10.095 -11.590 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.374 -9.885 -10.231 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.849 -13.138 -8.907 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.552 -11.539 -8.640 1.00 0.00 H new ATOM 401 N ALA A 25 1.645 -6.901 -10.097 1.00 0.00 N ATOM 402 CA ALA A 25 1.805 -5.443 -10.046 1.00 0.00 C ATOM 403 C ALA A 25 2.172 -4.940 -8.632 1.00 0.00 C ATOM 404 O ALA A 25 1.923 -5.614 -7.630 1.00 0.00 O ATOM 405 CB ALA A 25 0.520 -4.783 -10.563 1.00 0.00 C ATOM 0 H ALA A 25 0.685 -7.198 -10.270 1.00 0.00 H new ATOM 0 HA ALA A 25 2.641 -5.163 -10.687 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.629 -3.699 -10.529 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.337 -5.097 -11.591 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.320 -5.083 -9.937 1.00 0.00 H new ATOM 411 N SER A 26 2.740 -3.733 -8.537 1.00 0.00 N ATOM 412 CA SER A 26 3.071 -3.074 -7.261 1.00 0.00 C ATOM 413 C SER A 26 2.998 -1.545 -7.332 1.00 0.00 C ATOM 414 O SER A 26 3.213 -0.945 -8.391 1.00 0.00 O ATOM 415 CB SER A 26 4.431 -3.537 -6.715 1.00 0.00 C ATOM 416 OG SER A 26 5.480 -3.297 -7.638 1.00 0.00 O ATOM 0 H SER A 26 2.988 -3.175 -9.354 1.00 0.00 H new ATOM 0 HA SER A 26 2.299 -3.388 -6.559 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.643 -3.017 -5.781 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.387 -4.601 -6.485 1.00 0.00 H new ATOM 0 HG SER A 26 6.329 -3.603 -7.255 1.00 0.00 H new ATOM 422 N GLN A 27 2.671 -0.914 -6.200 1.00 0.00 N ATOM 423 CA GLN A 27 2.511 0.536 -6.041 1.00 0.00 C ATOM 424 C GLN A 27 2.973 1.045 -4.673 1.00 0.00 C ATOM 425 O GLN A 27 2.767 0.387 -3.656 1.00 0.00 O ATOM 426 CB GLN A 27 1.029 0.939 -6.184 1.00 0.00 C ATOM 427 CG GLN A 27 0.541 1.078 -7.629 1.00 0.00 C ATOM 428 CD GLN A 27 -0.946 1.436 -7.747 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.565 1.232 -8.784 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.566 2.069 -6.769 1.00 0.00 N ATOM 0 H GLN A 27 2.503 -1.421 -5.331 1.00 0.00 H new ATOM 0 HA GLN A 27 3.130 0.980 -6.821 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.414 0.196 -5.677 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.873 1.887 -5.669 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.131 1.845 -8.130 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.723 0.141 -8.156 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.079 2.255 -5.892 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.532 2.372 -6.890 1.00 0.00 H new ATOM 439 N PHE A 28 3.553 2.245 -4.635 1.00 0.00 N ATOM 440 CA PHE A 28 3.833 2.958 -3.385 1.00 0.00 C ATOM 441 C PHE A 28 2.623 3.720 -2.817 1.00 0.00 C ATOM 442 O PHE A 28 2.405 3.773 -1.606 1.00 0.00 O ATOM 443 CB PHE A 28 5.127 3.780 -3.498 1.00 0.00 C ATOM 444 CG PHE A 28 5.284 4.861 -2.445 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.882 4.562 -1.206 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.796 6.160 -2.691 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.996 5.559 -0.219 1.00 0.00 C ATOM 448 CE2 PHE A 28 4.901 7.153 -1.701 1.00 0.00 C ATOM 449 CZ PHE A 28 5.505 6.854 -0.467 1.00 0.00 C ATOM 0 H PHE A 28 3.843 2.752 -5.471 1.00 0.00 H new ATOM 0 HA PHE A 28 4.020 2.208 -2.617 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.979 3.103 -3.434 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.162 4.244 -4.484 1.00 0.00 H new ATOM 0 HD1 PHE A 28 6.254 3.567 -1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.340 6.393 -3.642 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.460 5.330 0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.518 8.145 -1.888 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.592 7.619 0.291 1.00 0.00 H new ATOM 459 N GLU A 29 1.795 4.263 -3.717 1.00 0.00 N ATOM 460 CA GLU A 29 0.528 4.930 -3.396 1.00 0.00 C ATOM 461 C GLU A 29 -0.625 3.915 -3.248 1.00 0.00 C ATOM 462 O GLU A 29 -0.739 2.963 -4.028 1.00 0.00 O ATOM 463 CB GLU A 29 0.247 6.009 -4.455 1.00 0.00 C ATOM 464 CG GLU A 29 -1.062 6.780 -4.209 1.00 0.00 C ATOM 465 CD GLU A 29 -1.285 7.963 -5.177 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.418 8.265 -6.036 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.353 8.616 -5.082 1.00 0.00 O ATOM 0 H GLU A 29 1.994 4.250 -4.717 1.00 0.00 H new ATOM 0 HA GLU A 29 0.607 5.421 -2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.078 6.715 -4.474 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.205 5.540 -5.438 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.901 6.089 -4.296 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.064 7.156 -3.186 1.00 0.00 H new ATOM 474 N ARG A 30 -1.487 4.130 -2.245 1.00 0.00 N ATOM 475 CA ARG A 30 -2.566 3.213 -1.840 1.00 0.00 C ATOM 476 C ARG A 30 -3.565 2.922 -2.988 1.00 0.00 C ATOM 477 O ARG A 30 -4.081 3.872 -3.586 1.00 0.00 O ATOM 478 CB ARG A 30 -3.190 3.775 -0.545 1.00 0.00 C ATOM 479 CG ARG A 30 -4.388 2.995 0.016 1.00 0.00 C ATOM 480 CD ARG A 30 -5.722 3.471 -0.574 1.00 0.00 C ATOM 481 NE ARG A 30 -6.566 2.338 -0.984 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.670 1.897 -0.416 1.00 0.00 C ATOM 483 NH1 ARG A 30 -8.094 2.301 0.747 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.376 1.012 -1.046 1.00 0.00 N ATOM 0 H ARG A 30 -1.453 4.974 -1.673 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.173 2.220 -1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.416 3.814 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.505 4.802 -0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.258 1.934 -0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.414 3.104 1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.253 4.073 0.163 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.532 4.114 -1.433 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.258 1.830 -1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.562 2.997 1.270 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.958 1.922 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.073 0.673 -1.959 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.235 0.654 -0.629 1.00 0.00 H new ATOM 498 N PRO A 31 -3.853 1.644 -3.319 1.00 0.00 N ATOM 499 CA PRO A 31 -4.610 1.254 -4.516 1.00 0.00 C ATOM 500 C PRO A 31 -6.121 1.500 -4.413 1.00 0.00 C ATOM 501 O PRO A 31 -6.774 1.042 -3.473 1.00 0.00 O ATOM 502 CB PRO A 31 -4.311 -0.235 -4.718 1.00 0.00 C ATOM 503 CG PRO A 31 -4.002 -0.741 -3.311 1.00 0.00 C ATOM 504 CD PRO A 31 -3.293 0.455 -2.691 1.00 0.00 C ATOM 0 HA PRO A 31 -4.301 1.869 -5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.163 -0.758 -5.153 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -3.467 -0.385 -5.391 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -4.907 -1.006 -2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -3.368 -1.628 -3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.445 0.479 -1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.218 0.398 -2.860 1.00 0.00 H new ATOM 512 N SER A 32 -6.693 2.174 -5.413 1.00 0.00 N ATOM 513 CA SER A 32 -8.146 2.362 -5.576 1.00 0.00 C ATOM 514 C SER A 32 -8.845 1.209 -6.321 1.00 0.00 C ATOM 515 O SER A 32 -10.052 1.011 -6.147 1.00 0.00 O ATOM 516 CB SER A 32 -8.406 3.689 -6.300 1.00 0.00 C ATOM 517 OG SER A 32 -7.769 3.709 -7.570 1.00 0.00 O ATOM 0 H SER A 32 -6.149 2.617 -6.153 1.00 0.00 H new ATOM 0 HA SER A 32 -8.576 2.375 -4.574 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.479 3.835 -6.425 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.040 4.517 -5.692 1.00 0.00 H new ATOM 0 HG SER A 32 -7.950 4.564 -8.013 1.00 0.00 H new ATOM 523 N GLY A 33 -8.104 0.431 -7.126 1.00 0.00 N ATOM 524 CA GLY A 33 -8.601 -0.717 -7.903 1.00 0.00 C ATOM 525 C GLY A 33 -7.570 -1.259 -8.893 1.00 0.00 C ATOM 526 O GLY A 33 -6.818 -2.185 -8.518 1.00 0.00 O ATOM 527 OXT GLY A 33 -7.526 -0.750 -10.034 1.00 0.00 O ATOM 0 H GLY A 33 -7.105 0.590 -7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.893 -1.513 -7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.498 -0.420 -8.447 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1B XYP A 101 13.549 1.605 1.253 1.00 0.00 C HETATM 533 C2B XYP A 101 13.838 3.062 0.812 1.00 0.00 C HETATM 534 C3B XYP A 101 13.022 3.423 -0.444 1.00 0.00 C HETATM 535 C4B XYP A 101 13.206 2.358 -1.540 1.00 0.00 C HETATM 536 C5B XYP A 101 12.882 0.958 -0.995 1.00 0.00 C HETATM 537 O2B XYP A 101 13.475 3.970 1.886 1.00 0.00 O HETATM 538 O3B XYP A 101 13.449 4.713 -0.964 1.00 0.00 O HETATM 539 O4B XYP A 101 12.315 2.669 -2.640 1.00 0.00 O HETATM 540 O5B XYP A 101 13.774 0.671 0.151 1.00 0.00 O HETATM 0 HO4B XYP A 101 12.422 1.999 -3.347 1.00 0.00 H new HETATM 0 HO3B XYP A 101 12.926 4.933 -1.763 1.00 0.00 H new HETATM 0 HO2B XYP A 101 12.682 3.628 2.349 1.00 0.00 H new HETATM 0 H5B2 XYP A 101 11.839 0.907 -0.683 1.00 0.00 H new HETATM 0 H5B1 XYP A 101 13.018 0.209 -1.775 1.00 0.00 H new HETATM 0 H4B XYP A 101 14.242 2.363 -1.877 1.00 0.00 H new HETATM 0 H3B XYP A 101 11.970 3.467 -0.160 1.00 0.00 H new HETATM 0 H2B XYP A 101 14.900 3.151 0.582 1.00 0.00 H new