USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 268 hydrogens (11 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 GAL C1 :(H bumps) USER MOD Set 1.1: A 15 THR OG1 : rot 78:sc= 1.89 USER MOD Set 1.2: A 101 GAL O2 : rot -32:sc= 1.13 USER MOD Single : A 1 LYS N :NH3+ -120:sc= 0.0794 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -179:sc= 1.83 (180deg=1.83) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -132:sc= 0 (180deg=-0.012) USER MOD Single : A 17 TYR OH : rot 180:sc= 0.00786 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.95 K(o=0.95,f=-7.1!) 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 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.157 K(o=0.16,f=-4.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 101 GAL O3 : rot 96:sc= 0.0758 USER MOD Single : A 101 GAL O4 : rot 143:sc= 0.994 USER MOD Single : A 101 GAL O6 : rot 180:sc= 0.788 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.576 -5.418 4.048 1.00 0.00 N ATOM 2 CA LYS A 1 -10.116 -5.251 3.808 1.00 0.00 C ATOM 3 C LYS A 1 -9.856 -4.488 2.495 1.00 0.00 C ATOM 4 O LYS A 1 -10.775 -3.915 1.905 1.00 0.00 O ATOM 5 CB LYS A 1 -9.373 -6.612 3.875 1.00 0.00 C ATOM 6 CG LYS A 1 -9.778 -7.643 2.798 1.00 0.00 C ATOM 7 CD LYS A 1 -8.724 -8.748 2.598 1.00 0.00 C ATOM 8 CE LYS A 1 -7.429 -8.289 1.900 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.624 -7.997 0.454 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.835 -4.961 4.945 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.108 -4.979 3.270 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.806 -6.431 4.097 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.703 -4.639 4.610 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.302 -6.426 3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.544 -7.052 4.857 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.727 -8.100 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.940 -7.127 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.467 -9.165 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.169 -9.553 2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.050 -7.396 2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.669 -9.062 2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.718 -7.709 0.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.975 -8.849 -0.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.316 -7.228 0.345 1.00 0.00 H new ATOM 25 N LEU A 2 -8.599 -4.473 2.034 1.00 0.00 N ATOM 26 CA LEU A 2 -8.165 -3.986 0.712 1.00 0.00 C ATOM 27 C LEU A 2 -8.880 -4.720 -0.452 1.00 0.00 C ATOM 28 O LEU A 2 -9.403 -5.819 -0.230 1.00 0.00 O ATOM 29 CB LEU A 2 -6.639 -4.192 0.621 1.00 0.00 C ATOM 30 CG LEU A 2 -5.818 -3.284 1.551 1.00 0.00 C ATOM 31 CD1 LEU A 2 -4.428 -3.882 1.744 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.659 -1.890 0.950 1.00 0.00 C ATOM 0 H LEU A 2 -7.819 -4.815 2.595 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.428 -2.933 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.411 -5.232 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.322 -4.019 -0.408 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.343 -3.208 2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.844 -3.240 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.517 -4.873 2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.929 -3.961 0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.075 -1.267 1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.147 -1.964 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.642 -1.443 0.803 1.00 0.00 H new ATOM 44 N PRO A 3 -8.891 -4.179 -1.690 1.00 0.00 N ATOM 45 CA PRO A 3 -9.616 -4.775 -2.823 1.00 0.00 C ATOM 46 C PRO A 3 -9.062 -6.154 -3.260 1.00 0.00 C ATOM 47 O PRO A 3 -8.022 -6.588 -2.749 1.00 0.00 O ATOM 48 CB PRO A 3 -9.560 -3.734 -3.953 1.00 0.00 C ATOM 49 CG PRO A 3 -9.071 -2.446 -3.296 1.00 0.00 C ATOM 50 CD PRO A 3 -8.259 -2.937 -2.107 1.00 0.00 C ATOM 0 HA PRO A 3 -10.644 -4.998 -2.537 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.883 -4.052 -4.746 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.541 -3.595 -4.408 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.463 -1.853 -3.979 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.903 -1.816 -2.981 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.218 -3.101 -2.384 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.263 -2.204 -1.300 1.00 0.00 H new ATOM 58 N PRO A 4 -9.717 -6.863 -4.204 1.00 0.00 N ATOM 59 CA PRO A 4 -9.357 -8.231 -4.592 1.00 0.00 C ATOM 60 C PRO A 4 -7.873 -8.420 -4.951 1.00 0.00 C ATOM 61 O PRO A 4 -7.340 -7.790 -5.868 1.00 0.00 O ATOM 62 CB PRO A 4 -10.290 -8.589 -5.754 1.00 0.00 C ATOM 63 CG PRO A 4 -11.542 -7.774 -5.436 1.00 0.00 C ATOM 64 CD PRO A 4 -10.961 -6.483 -4.863 1.00 0.00 C ATOM 0 HA PRO A 4 -9.486 -8.903 -3.744 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.861 -8.315 -6.718 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.500 -9.658 -5.791 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.142 -7.588 -6.327 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.186 -8.283 -4.718 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.778 -5.753 -5.652 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.652 -6.023 -4.157 1.00 0.00 H new ATOM 72 N GLY A 5 -7.202 -9.299 -4.201 1.00 0.00 N ATOM 73 CA GLY A 5 -5.777 -9.623 -4.331 1.00 0.00 C ATOM 74 C GLY A 5 -4.791 -8.609 -3.729 1.00 0.00 C ATOM 75 O GLY A 5 -3.615 -8.947 -3.589 1.00 0.00 O ATOM 0 H GLY A 5 -7.655 -9.827 -3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.602 -10.591 -3.861 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.547 -9.736 -5.390 1.00 0.00 H new ATOM 79 N TRP A 6 -5.222 -7.405 -3.337 1.00 0.00 N ATOM 80 CA TRP A 6 -4.368 -6.421 -2.656 1.00 0.00 C ATOM 81 C TRP A 6 -4.088 -6.768 -1.186 1.00 0.00 C ATOM 82 O TRP A 6 -5.001 -7.123 -0.435 1.00 0.00 O ATOM 83 CB TRP A 6 -4.946 -5.005 -2.753 1.00 0.00 C ATOM 84 CG TRP A 6 -4.930 -4.339 -4.094 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.922 -4.405 -5.010 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.822 -3.664 -4.773 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.564 -3.706 -6.145 1.00 0.00 N ATOM 88 CE2 TRP A 6 -4.266 -3.248 -6.066 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.499 -3.326 -4.411 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.443 -2.537 -6.951 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.666 -2.609 -5.293 1.00 0.00 C ATOM 92 CH2 TRP A 6 -2.133 -2.216 -6.559 1.00 0.00 C ATOM 0 H TRP A 6 -6.178 -7.082 -3.483 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.415 -6.456 -3.185 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.979 -5.040 -2.408 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.398 -4.370 -2.056 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.857 -4.928 -4.874 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.182 -3.548 -6.941 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.120 -3.622 -3.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.812 -2.240 -7.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.659 -2.359 -4.993 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.486 -1.669 -7.229 1.00 0.00 H new ATOM 103 N GLU A 7 -2.835 -6.591 -0.767 1.00 0.00 N ATOM 104 CA GLU A 7 -2.329 -6.738 0.604 1.00 0.00 C ATOM 105 C GLU A 7 -1.219 -5.704 0.897 1.00 0.00 C ATOM 106 O GLU A 7 -0.592 -5.172 -0.025 1.00 0.00 O ATOM 107 CB GLU A 7 -1.801 -8.171 0.828 1.00 0.00 C ATOM 108 CG GLU A 7 -2.910 -9.238 0.841 1.00 0.00 C ATOM 109 CD GLU A 7 -2.435 -10.629 1.314 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.211 -10.872 1.471 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.303 -11.509 1.536 1.00 0.00 O ATOM 0 H GLU A 7 -2.095 -6.323 -1.416 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.153 -6.555 1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.084 -8.413 0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.262 -8.207 1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.718 -8.901 1.491 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.325 -9.329 -0.163 1.00 0.00 H new ATOM 118 N LYS A 8 -0.947 -5.413 2.177 1.00 0.00 N ATOM 119 CA LYS A 8 0.224 -4.613 2.591 1.00 0.00 C ATOM 120 C LYS A 8 1.545 -5.372 2.442 1.00 0.00 C ATOM 121 O LYS A 8 1.613 -6.584 2.667 1.00 0.00 O ATOM 122 CB LYS A 8 0.062 -4.044 4.010 1.00 0.00 C ATOM 123 CG LYS A 8 -0.848 -2.808 3.993 1.00 0.00 C ATOM 124 CD LYS A 8 -1.128 -2.245 5.393 1.00 0.00 C ATOM 125 CE LYS A 8 0.119 -1.602 6.016 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.171 -1.054 7.366 1.00 0.00 N ATOM 0 H LYS A 8 -1.528 -5.723 2.956 1.00 0.00 H new ATOM 0 HA LYS A 8 0.268 -3.770 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.360 -4.804 4.667 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.038 -3.779 4.415 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.386 -2.033 3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.794 -3.067 3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.926 -1.505 5.333 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.485 -3.046 6.041 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.916 -2.342 6.086 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.481 -0.804 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.691 -0.627 7.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.915 -0.330 7.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.493 -1.821 7.990 1.00 0.00 H new ATOM 140 N ARG A 9 2.597 -4.634 2.084 1.00 0.00 N ATOM 141 CA ARG A 9 3.972 -5.109 1.841 1.00 0.00 C ATOM 142 C ARG A 9 4.985 -4.050 2.306 1.00 0.00 C ATOM 143 O ARG A 9 4.600 -2.918 2.607 1.00 0.00 O ATOM 144 CB ARG A 9 4.074 -5.471 0.345 1.00 0.00 C ATOM 145 CG ARG A 9 5.311 -6.299 -0.034 1.00 0.00 C ATOM 146 CD ARG A 9 5.160 -6.840 -1.461 1.00 0.00 C ATOM 147 NE ARG A 9 6.388 -7.516 -1.920 1.00 0.00 N ATOM 148 CZ ARG A 9 6.634 -8.815 -1.950 1.00 0.00 C ATOM 149 NH1 ARG A 9 7.742 -9.257 -2.472 1.00 0.00 N ATOM 150 NH2 ARG A 9 5.809 -9.700 -1.462 1.00 0.00 N ATOM 0 H ARG A 9 2.513 -3.627 1.946 1.00 0.00 H new ATOM 0 HA ARG A 9 4.210 -6.002 2.419 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.181 -6.026 0.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.078 -4.550 -0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.207 -5.683 0.038 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.435 -7.125 0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.324 -7.538 -1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.921 -6.020 -2.138 1.00 0.00 H new ATOM 0 HE ARG A 9 7.137 -6.909 -2.254 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.421 -8.601 -2.858 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.931 -10.259 -2.495 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.933 -9.400 -1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.040 -10.692 -1.507 1.00 0.00 H new ATOM 164 N MET A 10 6.273 -4.390 2.392 1.00 0.00 N ATOM 165 CA MET A 10 7.293 -3.502 2.968 1.00 0.00 C ATOM 166 C MET A 10 8.701 -3.793 2.425 1.00 0.00 C ATOM 167 O MET A 10 9.116 -4.948 2.302 1.00 0.00 O ATOM 168 CB MET A 10 7.269 -3.623 4.505 1.00 0.00 C ATOM 169 CG MET A 10 8.107 -2.546 5.206 1.00 0.00 C ATOM 170 SD MET A 10 8.252 -2.728 7.004 1.00 0.00 S ATOM 171 CE MET A 10 9.454 -4.086 7.087 1.00 0.00 C ATOM 0 H MET A 10 6.640 -5.284 2.067 1.00 0.00 H new ATOM 0 HA MET A 10 7.051 -2.481 2.673 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.238 -3.556 4.853 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.639 -4.607 4.792 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.108 -2.550 4.775 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.670 -1.571 4.990 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.099 -4.844 7.785 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.571 -4.530 6.098 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.415 -3.701 7.428 1.00 0.00 H new ATOM 181 N PHE A 11 9.430 -2.723 2.106 1.00 0.00 N ATOM 182 CA PHE A 11 10.830 -2.728 1.682 1.00 0.00 C ATOM 183 C PHE A 11 11.848 -3.052 2.790 1.00 0.00 C ATOM 184 O PHE A 11 11.570 -2.854 3.976 1.00 0.00 O ATOM 185 CB PHE A 11 11.157 -1.395 0.990 1.00 0.00 C ATOM 186 CG PHE A 11 10.483 -1.181 -0.353 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.411 -0.276 -0.467 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.935 -1.870 -1.496 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.808 -0.042 -1.713 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.320 -1.647 -2.743 1.00 0.00 C ATOM 191 CZ PHE A 11 9.261 -0.728 -2.853 1.00 0.00 C ATOM 0 H PHE A 11 9.040 -1.781 2.138 1.00 0.00 H new ATOM 0 HA PHE A 11 10.934 -3.556 0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.873 -0.580 1.655 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.236 -1.331 0.851 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.050 0.242 0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.754 -2.570 -1.416 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.996 0.665 -1.796 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.662 -2.182 -3.616 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.797 -0.550 -3.812 1.00 0.00 H new ATOM 201 N ALA A 12 13.060 -3.476 2.418 1.00 0.00 N ATOM 202 CA ALA A 12 14.147 -3.779 3.360 1.00 0.00 C ATOM 203 C ALA A 12 14.611 -2.562 4.199 1.00 0.00 C ATOM 204 O ALA A 12 15.159 -2.734 5.291 1.00 0.00 O ATOM 205 CB ALA A 12 15.312 -4.373 2.558 1.00 0.00 C ATOM 0 H ALA A 12 13.319 -3.621 1.442 1.00 0.00 H new ATOM 0 HA ALA A 12 13.770 -4.492 4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 12 16.135 -4.608 3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.982 -5.283 2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.647 -3.650 1.814 1.00 0.00 H new ATOM 211 N ASN A 13 14.368 -1.336 3.716 1.00 0.00 N ATOM 212 CA ASN A 13 14.631 -0.078 4.432 1.00 0.00 C ATOM 213 C ASN A 13 13.534 0.315 5.457 1.00 0.00 C ATOM 214 O ASN A 13 13.675 1.332 6.141 1.00 0.00 O ATOM 215 CB ASN A 13 14.884 1.041 3.396 1.00 0.00 C ATOM 216 CG ASN A 13 13.689 1.374 2.513 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.555 1.019 2.825 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.921 2.093 1.427 1.00 0.00 N ATOM 0 H ASN A 13 13.971 -1.187 2.788 1.00 0.00 H new ATOM 0 HA ASN A 13 15.521 -0.228 5.044 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.191 1.944 3.924 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.718 0.746 2.759 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.874 2.373 1.194 1.00 0.00 H new ATOM 224 N GLY A 14 12.443 -0.456 5.566 1.00 0.00 N ATOM 225 CA GLY A 14 11.311 -0.183 6.465 1.00 0.00 C ATOM 226 C GLY A 14 10.192 0.693 5.879 1.00 0.00 C ATOM 227 O GLY A 14 9.399 1.252 6.640 1.00 0.00 O ATOM 0 H GLY A 14 12.319 -1.308 5.018 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.878 -1.135 6.774 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.693 0.301 7.364 1.00 0.00 H new ATOM 231 N THR A 15 10.094 0.818 4.550 1.00 0.00 N ATOM 232 CA THR A 15 9.055 1.606 3.858 1.00 0.00 C ATOM 233 C THR A 15 7.883 0.709 3.461 1.00 0.00 C ATOM 234 O THR A 15 8.081 -0.297 2.782 1.00 0.00 O ATOM 235 CB THR A 15 9.634 2.255 2.590 1.00 0.00 C ATOM 236 OG1 THR A 15 10.724 3.086 2.912 1.00 0.00 O ATOM 237 CG2 THR A 15 8.621 3.082 1.806 1.00 0.00 C ATOM 0 H THR A 15 10.746 0.367 3.908 1.00 0.00 H new ATOM 0 HA THR A 15 8.707 2.381 4.541 1.00 0.00 H new ATOM 0 HB THR A 15 9.946 1.423 1.959 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.519 2.536 3.071 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.102 3.508 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.794 2.444 1.494 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.242 3.886 2.437 1.00 0.00 H new ATOM 245 N VAL A 16 6.658 1.079 3.843 1.00 0.00 N ATOM 246 CA VAL A 16 5.438 0.278 3.614 1.00 0.00 C ATOM 247 C VAL A 16 4.759 0.746 2.323 1.00 0.00 C ATOM 248 O VAL A 16 4.729 1.941 2.010 1.00 0.00 O ATOM 249 CB VAL A 16 4.475 0.419 4.814 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.065 -0.137 4.566 1.00 0.00 C ATOM 251 CG2 VAL A 16 5.030 -0.319 6.039 1.00 0.00 C ATOM 0 H VAL A 16 6.476 1.957 4.329 1.00 0.00 H new ATOM 0 HA VAL A 16 5.708 -0.773 3.514 1.00 0.00 H new ATOM 0 HB VAL A 16 4.398 1.494 4.975 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.456 0.003 5.459 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.608 0.391 3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.129 -1.200 4.334 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.339 -0.209 6.874 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.149 -1.377 5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.997 0.103 6.311 1.00 0.00 H new ATOM 261 N TYR A 17 4.195 -0.208 1.581 1.00 0.00 N ATOM 262 CA TYR A 17 3.437 0.010 0.347 1.00 0.00 C ATOM 263 C TYR A 17 2.337 -1.061 0.202 1.00 0.00 C ATOM 264 O TYR A 17 2.180 -1.945 1.050 1.00 0.00 O ATOM 265 CB TYR A 17 4.413 0.013 -0.848 1.00 0.00 C ATOM 266 CG TYR A 17 5.141 -1.287 -1.159 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.275 -1.659 -0.407 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.750 -2.072 -2.265 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.041 -2.778 -0.786 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.506 -3.201 -2.636 1.00 0.00 C ATOM 271 CZ TYR A 17 6.671 -3.538 -1.915 1.00 0.00 C ATOM 272 OH TYR A 17 7.448 -4.580 -2.317 1.00 0.00 O ATOM 0 H TYR A 17 4.256 -1.194 1.833 1.00 0.00 H new ATOM 0 HA TYR A 17 2.935 0.977 0.377 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.856 0.309 -1.737 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.162 0.785 -0.670 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.557 -1.084 0.462 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.868 -1.806 -2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.913 -3.055 -0.212 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.194 -3.809 -3.472 1.00 0.00 H new ATOM 0 HH TYR A 17 7.050 -4.998 -3.109 1.00 0.00 H new ATOM 282 N TYR A 18 1.565 -0.983 -0.880 1.00 0.00 N ATOM 283 CA TYR A 18 0.486 -1.910 -1.221 1.00 0.00 C ATOM 284 C TYR A 18 0.854 -2.741 -2.453 1.00 0.00 C ATOM 285 O TYR A 18 1.416 -2.221 -3.422 1.00 0.00 O ATOM 286 CB TYR A 18 -0.824 -1.134 -1.415 1.00 0.00 C ATOM 287 CG TYR A 18 -1.257 -0.372 -0.176 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.999 -1.018 0.831 1.00 0.00 C ATOM 289 CD2 TYR A 18 -0.878 0.976 -0.012 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.364 -0.318 1.998 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.231 1.677 1.157 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.977 1.030 2.165 1.00 0.00 C ATOM 293 OH TYR A 18 -2.323 1.694 3.300 1.00 0.00 O ATOM 0 H TYR A 18 1.678 -0.242 -1.572 1.00 0.00 H new ATOM 0 HA TYR A 18 0.340 -2.612 -0.400 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.705 -0.433 -2.241 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.613 -1.831 -1.699 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.289 -2.051 0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.314 1.474 -0.787 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.940 -0.813 2.766 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.932 2.707 1.282 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.980 2.611 3.260 1.00 0.00 H new ATOM 303 N PHE A 19 0.533 -4.033 -2.425 1.00 0.00 N ATOM 304 CA PHE A 19 0.898 -4.998 -3.460 1.00 0.00 C ATOM 305 C PHE A 19 -0.206 -6.018 -3.760 1.00 0.00 C ATOM 306 O PHE A 19 -0.796 -6.581 -2.837 1.00 0.00 O ATOM 307 CB PHE A 19 2.236 -5.652 -3.106 1.00 0.00 C ATOM 308 CG PHE A 19 2.628 -6.751 -4.065 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.091 -6.381 -5.336 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.485 -8.113 -3.738 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.396 -7.357 -6.291 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.819 -9.096 -4.688 1.00 0.00 C ATOM 313 CZ PHE A 19 3.270 -8.719 -5.967 1.00 0.00 C ATOM 0 H PHE A 19 -0.002 -4.448 -1.662 1.00 0.00 H new ATOM 0 HA PHE A 19 1.019 -4.454 -4.397 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.015 -4.890 -3.097 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.179 -6.061 -2.097 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.213 -5.336 -5.579 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.121 -8.402 -2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.728 -7.064 -7.276 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.729 -10.142 -4.435 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.519 -9.474 -6.698 1.00 0.00 H new ATOM 323 N ASN A 20 -0.493 -6.261 -5.038 1.00 0.00 N ATOM 324 CA ASN A 20 -1.497 -7.227 -5.467 1.00 0.00 C ATOM 325 C ASN A 20 -0.834 -8.561 -5.847 1.00 0.00 C ATOM 326 O ASN A 20 -0.127 -8.645 -6.851 1.00 0.00 O ATOM 327 CB ASN A 20 -2.319 -6.619 -6.609 1.00 0.00 C ATOM 328 CG ASN A 20 -3.589 -7.418 -6.822 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.556 -8.623 -7.019 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.737 -6.788 -6.779 1.00 0.00 N ATOM 0 H ASN A 20 -0.028 -5.786 -5.812 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.181 -7.452 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.567 -5.583 -6.377 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.729 -6.608 -7.526 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.607 -7.304 -6.910 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.761 -5.782 -6.614 1.00 0.00 H new ATOM 337 N HIS A 21 -1.078 -9.621 -5.070 1.00 0.00 N ATOM 338 CA HIS A 21 -0.442 -10.932 -5.293 1.00 0.00 C ATOM 339 C HIS A 21 -1.050 -11.721 -6.471 1.00 0.00 C ATOM 340 O HIS A 21 -0.415 -12.642 -6.990 1.00 0.00 O ATOM 341 CB HIS A 21 -0.435 -11.734 -3.980 1.00 0.00 C ATOM 342 CG HIS A 21 -1.647 -12.606 -3.728 1.00 0.00 C ATOM 343 ND1 HIS A 21 -1.714 -13.980 -3.985 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.837 -12.202 -3.196 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.937 -14.372 -3.589 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.631 -13.325 -3.111 1.00 0.00 N ATOM 0 H HIS A 21 -1.716 -9.600 -4.274 1.00 0.00 H new ATOM 0 HA HIS A 21 0.589 -10.752 -5.596 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.452 -12.367 -3.969 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.337 -11.034 -3.150 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.104 -11.198 -2.900 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.309 -15.384 -3.647 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.583 -13.356 -2.747 1.00 0.00 H new ATOM 354 N ILE A 22 -2.253 -11.346 -6.920 1.00 0.00 N ATOM 355 CA ILE A 22 -2.979 -11.961 -8.044 1.00 0.00 C ATOM 356 C ILE A 22 -2.510 -11.377 -9.388 1.00 0.00 C ATOM 357 O ILE A 22 -2.347 -12.110 -10.366 1.00 0.00 O ATOM 358 CB ILE A 22 -4.499 -11.730 -7.848 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.016 -12.227 -6.475 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.321 -12.339 -8.996 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.034 -13.747 -6.287 1.00 0.00 C ATOM 0 H ILE A 22 -2.770 -10.576 -6.496 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.772 -13.031 -8.062 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.639 -10.649 -7.865 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.396 -11.789 -5.693 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -6.028 -11.848 -6.329 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.381 -12.156 -8.821 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.024 -11.881 -9.939 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.141 -13.413 -9.042 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.413 -13.986 -5.293 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.680 -14.199 -7.040 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.023 -14.139 -6.394 1.00 0.00 H new ATOM 373 N THR A 23 -2.274 -10.061 -9.430 1.00 0.00 N ATOM 374 CA THR A 23 -1.981 -9.273 -10.648 1.00 0.00 C ATOM 375 C THR A 23 -0.556 -8.724 -10.772 1.00 0.00 C ATOM 376 O THR A 23 -0.185 -8.202 -11.826 1.00 0.00 O ATOM 377 CB THR A 23 -3.015 -8.151 -10.844 1.00 0.00 C ATOM 378 OG1 THR A 23 -2.712 -7.078 -9.983 1.00 0.00 O ATOM 379 CG2 THR A 23 -4.461 -8.546 -10.551 1.00 0.00 C ATOM 0 H THR A 23 -2.281 -9.487 -8.587 1.00 0.00 H new ATOM 0 HA THR A 23 -2.060 -10.002 -11.455 1.00 0.00 H new ATOM 0 HB THR A 23 -2.947 -7.894 -11.901 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.369 -6.362 -10.109 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.113 -7.689 -10.718 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.757 -9.361 -11.212 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.547 -8.871 -9.514 1.00 0.00 H new ATOM 387 N ASN A 24 0.247 -8.839 -9.710 1.00 0.00 N ATOM 388 CA ASN A 24 1.580 -8.243 -9.546 1.00 0.00 C ATOM 389 C ASN A 24 1.622 -6.695 -9.598 1.00 0.00 C ATOM 390 O ASN A 24 2.704 -6.112 -9.708 1.00 0.00 O ATOM 391 CB ASN A 24 2.612 -8.943 -10.457 1.00 0.00 C ATOM 392 CG ASN A 24 2.712 -10.436 -10.192 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.029 -10.880 -9.095 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.492 -11.262 -11.191 1.00 0.00 N ATOM 0 H ASN A 24 -0.031 -9.382 -8.893 1.00 0.00 H new ATOM 0 HA ASN A 24 1.877 -8.439 -8.516 1.00 0.00 H new ATOM 0 HB2 ASN A 24 2.339 -8.781 -11.500 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.590 -8.486 -10.309 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.585 -12.268 -11.051 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.228 -10.897 -12.106 1.00 0.00 H new ATOM 401 N ALA A 25 0.472 -6.013 -9.505 1.00 0.00 N ATOM 402 CA ALA A 25 0.410 -4.553 -9.373 1.00 0.00 C ATOM 403 C ALA A 25 0.978 -4.059 -8.022 1.00 0.00 C ATOM 404 O ALA A 25 0.924 -4.769 -7.017 1.00 0.00 O ATOM 405 CB ALA A 25 -1.041 -4.098 -9.577 1.00 0.00 C ATOM 0 H ALA A 25 -0.444 -6.461 -9.519 1.00 0.00 H new ATOM 0 HA ALA A 25 1.042 -4.106 -10.140 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.099 -3.014 -9.481 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.379 -4.393 -10.571 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.678 -4.564 -8.825 1.00 0.00 H new ATOM 411 N SER A 26 1.488 -2.824 -7.984 1.00 0.00 N ATOM 412 CA SER A 26 2.051 -2.181 -6.781 1.00 0.00 C ATOM 413 C SER A 26 1.734 -0.682 -6.719 1.00 0.00 C ATOM 414 O SER A 26 1.717 -0.009 -7.755 1.00 0.00 O ATOM 415 CB SER A 26 3.570 -2.398 -6.688 1.00 0.00 C ATOM 416 OG SER A 26 4.249 -1.955 -7.855 1.00 0.00 O ATOM 0 H SER A 26 1.524 -2.224 -8.808 1.00 0.00 H new ATOM 0 HA SER A 26 1.573 -2.660 -5.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.959 -1.866 -5.820 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.775 -3.457 -6.531 1.00 0.00 H new ATOM 0 HG SER A 26 5.211 -2.110 -7.752 1.00 0.00 H new ATOM 422 N GLN A 27 1.527 -0.143 -5.515 1.00 0.00 N ATOM 423 CA GLN A 27 1.230 1.277 -5.273 1.00 0.00 C ATOM 424 C GLN A 27 1.680 1.747 -3.880 1.00 0.00 C ATOM 425 O GLN A 27 1.621 0.996 -2.908 1.00 0.00 O ATOM 426 CB GLN A 27 -0.285 1.540 -5.436 1.00 0.00 C ATOM 427 CG GLN A 27 -0.649 2.327 -6.704 1.00 0.00 C ATOM 428 CD GLN A 27 -0.152 3.776 -6.712 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.410 4.298 -5.756 1.00 0.00 O ATOM 430 NE2 GLN A 27 -0.339 4.492 -7.801 1.00 0.00 N ATOM 0 H GLN A 27 1.562 -0.694 -4.657 1.00 0.00 H new ATOM 0 HA GLN A 27 1.794 1.846 -6.012 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.810 0.585 -5.450 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.644 2.088 -4.565 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.236 1.809 -7.570 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.733 2.326 -6.819 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.804 4.079 -8.609 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.018 5.460 -7.836 1.00 0.00 H new ATOM 439 N PHE A 28 2.092 3.012 -3.775 1.00 0.00 N ATOM 440 CA PHE A 28 2.343 3.686 -2.496 1.00 0.00 C ATOM 441 C PHE A 28 1.084 4.238 -1.806 1.00 0.00 C ATOM 442 O PHE A 28 1.007 4.298 -0.577 1.00 0.00 O ATOM 443 CB PHE A 28 3.444 4.744 -2.647 1.00 0.00 C ATOM 444 CG PHE A 28 4.841 4.171 -2.804 1.00 0.00 C ATOM 445 CD1 PHE A 28 5.588 3.791 -1.671 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.402 4.027 -4.089 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.891 3.283 -1.825 1.00 0.00 C ATOM 448 CE2 PHE A 28 6.704 3.514 -4.241 1.00 0.00 C ATOM 449 CZ PHE A 28 7.450 3.146 -3.108 1.00 0.00 C ATOM 0 H PHE A 28 2.263 3.607 -4.586 1.00 0.00 H new ATOM 0 HA PHE A 28 2.699 2.915 -1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 28 3.219 5.365 -3.514 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.427 5.397 -1.774 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.160 3.890 -0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.831 4.311 -4.960 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.464 2.997 -0.955 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.129 3.403 -5.227 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.452 2.758 -3.223 1.00 0.00 H new ATOM 459 N GLU A 29 0.082 4.617 -2.605 1.00 0.00 N ATOM 460 CA GLU A 29 -1.256 5.030 -2.159 1.00 0.00 C ATOM 461 C GLU A 29 -2.178 3.823 -1.907 1.00 0.00 C ATOM 462 O GLU A 29 -2.086 2.808 -2.603 1.00 0.00 O ATOM 463 CB GLU A 29 -1.839 6.010 -3.199 1.00 0.00 C ATOM 464 CG GLU A 29 -3.332 6.384 -3.108 1.00 0.00 C ATOM 465 CD GLU A 29 -3.792 7.052 -1.792 1.00 0.00 C ATOM 466 OE1 GLU A 29 -4.883 7.673 -1.792 1.00 0.00 O ATOM 467 OE2 GLU A 29 -3.098 6.959 -0.752 1.00 0.00 O ATOM 0 H GLU A 29 0.183 4.646 -3.620 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.178 5.538 -1.198 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.263 6.934 -3.142 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.664 5.585 -4.188 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.567 7.056 -3.933 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.921 5.479 -3.256 1.00 0.00 H new ATOM 474 N ARG A 30 -3.096 3.928 -0.935 1.00 0.00 N ATOM 475 CA ARG A 30 -4.070 2.866 -0.623 1.00 0.00 C ATOM 476 C ARG A 30 -4.995 2.592 -1.832 1.00 0.00 C ATOM 477 O ARG A 30 -5.657 3.527 -2.294 1.00 0.00 O ATOM 478 CB ARG A 30 -4.822 3.221 0.677 1.00 0.00 C ATOM 479 CG ARG A 30 -5.867 2.169 1.096 1.00 0.00 C ATOM 480 CD ARG A 30 -7.279 2.502 0.588 1.00 0.00 C ATOM 481 NE ARG A 30 -8.056 1.287 0.286 1.00 0.00 N ATOM 482 CZ ARG A 30 -8.915 0.651 1.059 1.00 0.00 C ATOM 483 NH1 ARG A 30 -9.088 0.953 2.314 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.623 -0.322 0.564 1.00 0.00 N ATOM 0 H ARG A 30 -3.186 4.752 -0.341 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.553 1.924 -0.439 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.098 3.342 1.483 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.319 4.182 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.568 1.193 0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.885 2.093 2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.805 3.092 1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.206 3.118 -0.308 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.911 0.886 -0.641 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.548 1.708 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.764 0.434 2.875 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.511 -0.587 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.290 -0.819 1.154 1.00 0.00 H new ATOM 498 N PRO A 31 -5.062 1.354 -2.363 1.00 0.00 N ATOM 499 CA PRO A 31 -5.816 1.031 -3.580 1.00 0.00 C ATOM 500 C PRO A 31 -7.335 1.079 -3.358 1.00 0.00 C ATOM 501 O PRO A 31 -7.861 0.482 -2.416 1.00 0.00 O ATOM 502 CB PRO A 31 -5.339 -0.366 -4.000 1.00 0.00 C ATOM 503 CG PRO A 31 -4.916 -0.997 -2.675 1.00 0.00 C ATOM 504 CD PRO A 31 -4.319 0.184 -1.922 1.00 0.00 C ATOM 0 HA PRO A 31 -5.632 1.767 -4.362 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -6.133 -0.935 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -4.510 -0.314 -4.705 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.763 -1.431 -2.143 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -4.188 -1.795 -2.820 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.410 0.047 -0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.257 0.290 -2.141 1.00 0.00 H new ATOM 512 N SER A 32 -8.051 1.782 -4.239 1.00 0.00 N ATOM 513 CA SER A 32 -9.516 1.942 -4.194 1.00 0.00 C ATOM 514 C SER A 32 -10.302 0.832 -4.915 1.00 0.00 C ATOM 515 O SER A 32 -11.497 0.663 -4.654 1.00 0.00 O ATOM 516 CB SER A 32 -9.890 3.312 -4.775 1.00 0.00 C ATOM 517 OG SER A 32 -9.439 3.438 -6.116 1.00 0.00 O ATOM 0 H SER A 32 -7.622 2.270 -5.025 1.00 0.00 H new ATOM 0 HA SER A 32 -9.802 1.866 -3.145 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.971 3.444 -4.738 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.452 4.102 -4.165 1.00 0.00 H new ATOM 0 HG SER A 32 -9.691 4.319 -6.464 1.00 0.00 H new ATOM 523 N GLY A 33 -9.653 0.066 -5.804 1.00 0.00 N ATOM 524 CA GLY A 33 -10.253 -1.026 -6.590 1.00 0.00 C ATOM 525 C GLY A 33 -9.302 -1.622 -7.628 1.00 0.00 C ATOM 526 O GLY A 33 -8.167 -1.996 -7.257 1.00 0.00 O ATOM 527 OXT GLY A 33 -9.704 -1.711 -8.809 1.00 0.00 O ATOM 0 H GLY A 33 -8.661 0.193 -6.004 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.579 -1.815 -5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.143 -0.653 -7.096 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 GAL A 101 12.898 2.391 0.440 1.00 0.00 C HETATM 533 C2 GAL A 101 12.784 3.903 0.128 1.00 0.00 C HETATM 534 C3 GAL A 101 11.752 4.103 -0.998 1.00 0.00 C HETATM 535 C4 GAL A 101 12.110 3.272 -2.244 1.00 0.00 C HETATM 536 C5 GAL A 101 12.306 1.784 -1.880 1.00 0.00 C HETATM 537 C6 GAL A 101 12.738 0.885 -3.052 1.00 0.00 C HETATM 538 O2 GAL A 101 12.374 4.658 1.306 1.00 0.00 O HETATM 539 O3 GAL A 101 11.694 5.506 -1.377 1.00 0.00 O HETATM 540 O4 GAL A 101 13.331 3.811 -2.812 1.00 0.00 O HETATM 541 O5 GAL A 101 13.284 1.661 -0.770 1.00 0.00 O HETATM 542 O6 GAL A 101 14.056 1.257 -3.499 1.00 0.00 O HETATM 0 HO6 GAL A 101 14.324 0.679 -4.244 1.00 0.00 H new HETATM 0 HO4 GAL A 101 13.886 3.078 -3.151 1.00 0.00 H new HETATM 0 HO3 GAL A 101 12.275 5.660 -2.151 1.00 0.00 H new HETATM 0 HO2 GAL A 101 11.794 4.101 1.866 1.00 0.00 H new HETATM 0 H62 GAL A 101 12.732 -0.160 -2.741 1.00 0.00 H new HETATM 0 H61 GAL A 101 12.027 0.977 -3.873 1.00 0.00 H new HETATM 0 H5 GAL A 101 11.322 1.425 -1.578 1.00 0.00 H new HETATM 0 H4 GAL A 101 11.296 3.330 -2.966 1.00 0.00 H new HETATM 0 H3 GAL A 101 10.785 3.772 -0.618 1.00 0.00 H new HETATM 0 H2 GAL A 101 13.762 4.270 -0.183 1.00 0.00 H new