USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 20 MET CE :methyl -119:sc= -13.2! (180deg=-20.1!) USER MOD Single : A 24 THR OG1 : rot 67:sc= -12.8! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -83:sc= 0.0242 USER MOD Single : A 55 THR OG1 : rot 100:sc= 1.28 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= -0.0107 (180deg=-0.0107) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.967 -19.426 5.002 1.00 0.00 N ATOM 53 CA GLU A 9 -2.925 -18.468 5.328 1.00 0.00 C ATOM 54 C GLU A 9 -2.499 -17.699 4.076 1.00 0.00 C ATOM 55 O GLU A 9 -2.283 -16.490 4.128 1.00 0.00 O ATOM 56 CB GLU A 9 -1.729 -19.162 5.982 1.00 0.00 C ATOM 57 CG GLU A 9 -2.109 -19.742 7.346 1.00 0.00 C ATOM 58 CD GLU A 9 -2.392 -18.629 8.357 1.00 0.00 C ATOM 59 OE1 GLU A 9 -1.452 -18.053 8.923 1.00 0.00 O ATOM 60 OE2 GLU A 9 -3.560 -18.303 8.609 1.00 0.00 O ATOM 0 HA GLU A 9 -3.326 -17.754 6.047 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.367 -19.959 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.912 -18.451 6.100 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.989 -20.376 7.243 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.301 -20.375 7.714 1.00 0.00 H new ATOM 61 N TRP A 10 -2.389 -18.435 2.979 1.00 0.00 N ATOM 62 CA TRP A 10 -1.992 -17.838 1.715 1.00 0.00 C ATOM 63 C TRP A 10 -3.136 -16.944 1.234 1.00 0.00 C ATOM 64 O TRP A 10 -2.899 -15.892 0.642 1.00 0.00 O ATOM 65 CB TRP A 10 -1.605 -18.914 0.697 1.00 0.00 C ATOM 66 CG TRP A 10 -1.425 -18.387 -0.727 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.470 -17.569 -1.190 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.230 -18.651 -1.869 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.632 -17.312 -2.535 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.759 -18.007 -2.959 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.383 -19.457 -1.959 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.338 -18.071 -4.231 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -3.962 -19.521 -3.232 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.477 -18.860 -4.354 1.00 0.00 C ATOM 0 H TRP A 10 -2.568 -19.438 2.940 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.100 -17.224 1.842 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.677 -19.387 1.018 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.372 -19.688 0.693 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.327 -17.162 -0.585 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.035 -16.721 -3.113 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.789 -19.986 -1.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.923 -17.536 -5.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.848 -20.127 -3.350 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.977 -18.957 -5.307 1.00 0.00 H new ATOM 75 N ILE A 11 -4.351 -17.394 1.507 1.00 0.00 N ATOM 76 CA ILE A 11 -5.532 -16.648 1.109 1.00 0.00 C ATOM 77 C ILE A 11 -5.606 -15.349 1.915 1.00 0.00 C ATOM 78 O ILE A 11 -5.974 -14.304 1.381 1.00 0.00 O ATOM 79 CB ILE A 11 -6.785 -17.520 1.234 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.729 -18.701 0.264 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.054 -16.685 1.051 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.166 -18.278 -1.141 1.00 0.00 C ATOM 0 H ILE A 11 -4.543 -18.266 1.999 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.468 -16.369 0.057 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.816 -17.934 2.242 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.715 -19.100 0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.374 -19.503 0.624 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.929 -17.328 1.144 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.091 -15.908 1.814 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.047 -16.223 0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.117 -19.136 -1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.189 -17.903 -1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.504 -17.493 -1.507 1.00 0.00 H new ATOM 83 N TRP A 12 -5.249 -15.458 3.186 1.00 0.00 N ATOM 84 CA TRP A 12 -5.270 -14.306 4.070 1.00 0.00 C ATOM 85 C TRP A 12 -4.201 -13.322 3.589 1.00 0.00 C ATOM 86 O TRP A 12 -4.391 -12.109 3.663 1.00 0.00 O ATOM 87 CB TRP A 12 -5.079 -14.731 5.528 1.00 0.00 C ATOM 88 CG TRP A 12 -4.987 -13.560 6.509 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.902 -13.103 7.149 1.00 0.00 C ATOM 90 CD2 TRP A 12 -6.032 -12.704 6.956 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.208 -12.026 7.957 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.569 -11.781 7.826 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.395 -12.731 6.602 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.358 -10.800 8.438 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.184 -11.749 7.214 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.709 -10.799 8.109 1.00 0.00 C ATOM 0 H TRP A 12 -4.944 -16.327 3.625 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.240 -13.810 4.036 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.910 -15.373 5.821 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.171 -15.329 5.606 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.913 -13.524 7.046 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.555 -11.506 8.543 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.801 -13.455 5.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.940 -10.083 9.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.237 -11.729 6.973 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.379 -10.071 8.543 1.00 0.00 H new ATOM 97 N LEU A 13 -3.101 -13.882 3.107 1.00 0.00 N ATOM 98 CA LEU A 13 -2.002 -13.069 2.615 1.00 0.00 C ATOM 99 C LEU A 13 -2.447 -12.332 1.349 1.00 0.00 C ATOM 100 O LEU A 13 -2.143 -11.154 1.173 1.00 0.00 O ATOM 101 CB LEU A 13 -0.749 -13.924 2.420 1.00 0.00 C ATOM 102 CG LEU A 13 0.503 -13.139 2.821 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.737 -14.043 2.826 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.692 -11.914 1.926 1.00 0.00 C ATOM 0 H LEU A 13 -2.947 -14.889 3.047 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.731 -12.310 3.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.824 -14.832 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.672 -14.235 1.378 1.00 0.00 H new ATOM 0 HG LEU A 13 0.367 -12.774 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.613 -13.462 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.590 -14.855 3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.888 -14.458 1.829 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.588 -11.374 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.797 -12.234 0.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.175 -11.259 2.017 1.00 0.00 H new ATOM 105 N ALA A 14 -3.159 -13.058 0.499 1.00 0.00 N ATOM 106 CA ALA A 14 -3.647 -12.489 -0.746 1.00 0.00 C ATOM 107 C ALA A 14 -4.589 -11.324 -0.432 1.00 0.00 C ATOM 108 O ALA A 14 -4.523 -10.277 -1.076 1.00 0.00 O ATOM 109 CB ALA A 14 -4.326 -13.581 -1.574 1.00 0.00 C ATOM 0 H ALA A 14 -3.410 -14.035 0.648 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.822 -12.096 -1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.692 -13.155 -2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.608 -14.371 -1.793 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.163 -13.996 -1.012 1.00 0.00 H new ATOM 110 N LEU A 15 -5.445 -11.546 0.555 1.00 0.00 N ATOM 111 CA LEU A 15 -6.399 -10.527 0.961 1.00 0.00 C ATOM 112 C LEU A 15 -5.644 -9.325 1.532 1.00 0.00 C ATOM 113 O LEU A 15 -6.016 -8.179 1.285 1.00 0.00 O ATOM 114 CB LEU A 15 -7.434 -11.116 1.922 1.00 0.00 C ATOM 115 CG LEU A 15 -8.378 -12.064 1.179 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.990 -13.089 2.135 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.447 -11.282 0.414 1.00 0.00 C ATOM 0 H LEU A 15 -5.498 -12.416 1.085 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.964 -10.169 0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.929 -11.652 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.007 -10.313 2.386 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.797 -12.619 0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.657 -13.750 1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.196 -13.677 2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.554 -12.571 2.911 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.105 -11.978 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.031 -10.684 1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.968 -10.625 -0.312 1.00 0.00 H new ATOM 118 N GLY A 16 -4.596 -9.628 2.284 1.00 0.00 N ATOM 119 CA GLY A 16 -3.785 -8.586 2.892 1.00 0.00 C ATOM 120 C GLY A 16 -3.110 -7.724 1.825 1.00 0.00 C ATOM 121 O GLY A 16 -3.050 -6.502 1.954 1.00 0.00 O ATOM 0 H GLY A 16 -4.290 -10.580 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.409 -7.960 3.529 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.027 -9.037 3.533 1.00 0.00 H new ATOM 122 N THR A 17 -2.618 -8.394 0.792 1.00 0.00 N ATOM 123 CA THR A 17 -1.948 -7.704 -0.298 1.00 0.00 C ATOM 124 C THR A 17 -2.948 -6.850 -1.082 1.00 0.00 C ATOM 125 O THR A 17 -2.613 -5.757 -1.537 1.00 0.00 O ATOM 126 CB THR A 17 -1.241 -8.754 -1.158 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.427 -9.469 -0.232 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.238 -8.132 -2.132 1.00 0.00 C ATOM 0 H THR A 17 -2.670 -9.407 0.687 1.00 0.00 H new ATOM 0 HA THR A 17 -1.196 -7.009 0.076 1.00 0.00 H new ATOM 0 HB THR A 17 -1.982 -9.327 -1.715 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.236 -8.919 -2.718 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.758 -7.445 -2.800 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.523 -7.588 -1.573 1.00 0.00 H new ATOM 129 N ALA A 18 -4.154 -7.382 -1.216 1.00 0.00 N ATOM 130 CA ALA A 18 -5.204 -6.683 -1.938 1.00 0.00 C ATOM 131 C ALA A 18 -5.597 -5.423 -1.162 1.00 0.00 C ATOM 132 O ALA A 18 -5.824 -4.370 -1.754 1.00 0.00 O ATOM 133 CB ALA A 18 -6.389 -7.624 -2.157 1.00 0.00 C ATOM 0 H ALA A 18 -4.428 -8.289 -0.837 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.851 -6.371 -2.921 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.176 -7.099 -2.698 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.065 -8.489 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.772 -7.957 -1.192 1.00 0.00 H new ATOM 134 N LEU A 19 -5.667 -5.574 0.153 1.00 0.00 N ATOM 135 CA LEU A 19 -6.028 -4.463 1.016 1.00 0.00 C ATOM 136 C LEU A 19 -4.954 -3.379 0.922 1.00 0.00 C ATOM 137 O LEU A 19 -5.268 -2.195 0.802 1.00 0.00 O ATOM 138 CB LEU A 19 -6.284 -4.953 2.443 1.00 0.00 C ATOM 139 CG LEU A 19 -7.428 -4.164 3.083 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.832 -4.778 4.425 1.00 0.00 C ATOM 141 CD2 LEU A 19 -7.067 -2.683 3.214 1.00 0.00 C ATOM 0 H LEU A 19 -5.480 -6.450 0.641 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.964 -4.014 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.529 -6.015 2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.379 -4.842 3.040 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.296 -4.226 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.647 -4.199 4.859 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.159 -5.806 4.271 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.978 -4.767 5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.897 -2.145 3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.179 -2.579 3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.867 -2.268 2.226 1.00 0.00 H new ATOM 142 N MET A 20 -3.705 -3.821 0.980 1.00 0.00 N ATOM 143 CA MET A 20 -2.582 -2.903 0.904 1.00 0.00 C ATOM 144 C MET A 20 -2.531 -2.210 -0.461 1.00 0.00 C ATOM 145 O MET A 20 -2.170 -1.038 -0.552 1.00 0.00 O ATOM 146 CB MET A 20 -1.280 -3.670 1.134 1.00 0.00 C ATOM 147 CG MET A 20 -0.102 -2.711 1.312 1.00 0.00 C ATOM 148 SD MET A 20 -0.240 -1.856 2.873 1.00 0.00 S ATOM 149 CE MET A 20 0.537 -3.050 3.950 1.00 0.00 C ATOM 0 H MET A 20 -3.447 -4.803 1.079 1.00 0.00 H new ATOM 0 HA MET A 20 -2.707 -2.141 1.674 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.377 -4.301 2.018 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.090 -4.332 0.289 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.837 -3.264 1.273 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.082 -1.991 0.494 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.179 -3.382 4.702 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.871 -3.906 3.364 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.394 -2.592 4.443 1.00 0.00 H new ATOM 150 N GLY A 21 -2.901 -2.965 -1.485 1.00 0.00 N ATOM 151 CA GLY A 21 -2.902 -2.438 -2.840 1.00 0.00 C ATOM 152 C GLY A 21 -3.926 -1.310 -2.988 1.00 0.00 C ATOM 153 O GLY A 21 -3.588 -0.217 -3.439 1.00 0.00 O ATOM 0 H GLY A 21 -3.202 -3.936 -1.404 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.908 -2.067 -3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.131 -3.237 -3.545 1.00 0.00 H new ATOM 154 N LEU A 22 -5.154 -1.615 -2.599 1.00 0.00 N ATOM 155 CA LEU A 22 -6.229 -0.640 -2.684 1.00 0.00 C ATOM 156 C LEU A 22 -5.920 0.537 -1.757 1.00 0.00 C ATOM 157 O LEU A 22 -6.237 1.681 -2.072 1.00 0.00 O ATOM 158 CB LEU A 22 -7.579 -1.304 -2.403 1.00 0.00 C ATOM 159 CG LEU A 22 -8.232 -1.765 -3.708 1.00 0.00 C ATOM 160 CD1 LEU A 22 -7.418 -2.884 -4.362 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.689 -2.173 -3.477 1.00 0.00 C ATOM 0 H LEU A 22 -5.430 -2.523 -2.224 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.300 -0.240 -3.696 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.440 -2.156 -1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.236 -0.602 -1.889 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.240 -0.925 -4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.903 -3.194 -5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.414 -2.522 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.357 -3.734 -3.683 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.130 -2.496 -4.420 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.728 -2.992 -2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.248 -1.322 -3.088 1.00 0.00 H new ATOM 162 N GLY A 23 -5.301 0.214 -0.630 1.00 0.00 N ATOM 163 CA GLY A 23 -4.944 1.229 0.345 1.00 0.00 C ATOM 164 C GLY A 23 -3.892 2.186 -0.219 1.00 0.00 C ATOM 165 O GLY A 23 -3.927 3.385 0.055 1.00 0.00 O ATOM 0 H GLY A 23 -5.038 -0.737 -0.371 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.833 1.790 0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.561 0.753 1.247 1.00 0.00 H new ATOM 166 N THR A 24 -2.982 1.620 -0.998 1.00 0.00 N ATOM 167 CA THR A 24 -1.921 2.408 -1.604 1.00 0.00 C ATOM 168 C THR A 24 -2.489 3.310 -2.704 1.00 0.00 C ATOM 169 O THR A 24 -2.127 4.480 -2.799 1.00 0.00 O ATOM 170 CB THR A 24 -0.843 1.446 -2.103 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.335 0.847 -0.915 1.00 0.00 O ATOM 172 CG2 THR A 24 0.363 2.175 -2.698 1.00 0.00 C ATOM 0 H THR A 24 -2.957 0.626 -1.224 1.00 0.00 H new ATOM 0 HA THR A 24 -1.464 3.081 -0.879 1.00 0.00 H new ATOM 0 HB THR A 24 -1.270 0.780 -2.853 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.027 0.283 -0.511 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.098 1.445 -3.037 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.040 2.784 -3.543 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.811 2.816 -1.939 1.00 0.00 H new ATOM 173 N LEU A 25 -3.368 2.728 -3.504 1.00 0.00 N ATOM 174 CA LEU A 25 -3.989 3.464 -4.595 1.00 0.00 C ATOM 175 C LEU A 25 -4.809 4.621 -4.019 1.00 0.00 C ATOM 176 O LEU A 25 -4.779 5.730 -4.551 1.00 0.00 O ATOM 177 CB LEU A 25 -4.800 2.519 -5.485 1.00 0.00 C ATOM 178 CG LEU A 25 -3.868 1.601 -6.279 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.559 0.279 -6.617 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.336 2.307 -7.528 1.00 0.00 C ATOM 0 H LEU A 25 -3.666 1.756 -3.420 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.229 3.901 -5.243 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.474 1.921 -4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.421 3.097 -6.169 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.008 1.363 -5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.875 -0.355 -7.181 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.846 -0.227 -5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.449 0.476 -7.215 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.676 1.633 -8.074 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.171 2.594 -8.167 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.781 3.198 -7.234 1.00 0.00 H new ATOM 181 N TYR A 26 -5.520 4.323 -2.943 1.00 0.00 N ATOM 182 CA TYR A 26 -6.346 5.325 -2.291 1.00 0.00 C ATOM 183 C TYR A 26 -5.487 6.441 -1.695 1.00 0.00 C ATOM 184 O TYR A 26 -5.858 7.613 -1.752 1.00 0.00 O ATOM 185 CB TYR A 26 -7.075 4.599 -1.159 1.00 0.00 C ATOM 186 CG TYR A 26 -7.859 5.526 -0.228 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.104 5.944 -0.577 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.278 5.956 1.018 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.843 6.817 0.299 1.00 0.00 C ATOM 190 CE2 TYR A 26 -7.975 6.780 1.845 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.295 7.223 1.475 1.00 0.00 C ATOM 192 OH TYR A 26 -9.991 8.048 2.302 1.00 0.00 O ATOM 0 H TYR A 26 -5.542 3.402 -2.506 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.032 5.781 -3.005 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.761 3.870 -1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.347 4.041 -0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.540 5.622 -1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.289 5.624 1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.833 7.149 0.021 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.539 7.102 2.779 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.455 8.240 3.100 1.00 0.00 H new ATOM 193 N PHE A 27 -4.354 6.040 -1.139 1.00 0.00 N ATOM 194 CA PHE A 27 -3.439 6.991 -0.532 1.00 0.00 C ATOM 195 C PHE A 27 -2.807 7.896 -1.593 1.00 0.00 C ATOM 196 O PHE A 27 -2.499 9.055 -1.323 1.00 0.00 O ATOM 197 CB PHE A 27 -2.336 6.180 0.151 1.00 0.00 C ATOM 198 CG PHE A 27 -1.244 7.033 0.797 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.580 7.962 1.818 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.049 6.904 0.395 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.610 8.722 2.393 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.062 7.698 0.996 1.00 0.00 C ATOM 203 CZ PHE A 27 0.739 8.587 1.974 1.00 0.00 C ATOM 0 H PHE A 27 -4.048 5.068 -1.096 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.975 7.623 0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.786 5.546 0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.878 5.518 -0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.606 8.065 2.138 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.305 6.198 -0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.866 9.428 3.169 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.089 7.596 0.677 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.509 9.190 2.431 1.00 0.00 H new ATOM 204 N LEU A 28 -2.633 7.330 -2.780 1.00 0.00 N ATOM 205 CA LEU A 28 -2.042 8.071 -3.882 1.00 0.00 C ATOM 206 C LEU A 28 -3.059 9.085 -4.410 1.00 0.00 C ATOM 207 O LEU A 28 -2.706 10.225 -4.706 1.00 0.00 O ATOM 208 CB LEU A 28 -1.519 7.110 -4.952 1.00 0.00 C ATOM 209 CG LEU A 28 0.006 7.010 -4.882 1.00 0.00 C ATOM 210 CD1 LEU A 28 0.450 6.282 -3.612 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.571 6.356 -6.145 1.00 0.00 C ATOM 0 H LEU A 28 -2.891 6.368 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.174 8.636 -3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.961 6.124 -4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.822 7.457 -5.940 1.00 0.00 H new ATOM 0 HG LEU A 28 0.413 8.020 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.538 6.225 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.095 6.827 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.033 5.275 -3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.657 6.297 -6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.160 5.352 -6.250 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.300 6.952 -7.016 1.00 0.00 H new ATOM 212 N VAL A 29 -4.300 8.632 -4.513 1.00 0.00 N ATOM 213 CA VAL A 29 -5.370 9.486 -5.001 1.00 0.00 C ATOM 214 C VAL A 29 -5.656 10.576 -3.969 1.00 0.00 C ATOM 215 O VAL A 29 -5.976 11.708 -4.329 1.00 0.00 O ATOM 216 CB VAL A 29 -6.601 8.642 -5.338 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.835 9.525 -5.524 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.352 7.775 -6.573 1.00 0.00 C ATOM 0 H VAL A 29 -4.588 7.685 -4.267 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.072 9.983 -5.924 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.791 7.975 -4.497 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.696 8.901 -5.763 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.030 10.076 -4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.660 10.228 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.243 7.186 -6.790 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.123 8.414 -7.426 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.512 7.106 -6.385 1.00 0.00 H new ATOM 219 N LYS A 30 -5.532 10.199 -2.705 1.00 0.00 N ATOM 220 CA LYS A 30 -5.774 11.131 -1.618 1.00 0.00 C ATOM 221 C LYS A 30 -4.663 12.184 -1.597 1.00 0.00 C ATOM 222 O LYS A 30 -4.931 13.371 -1.420 1.00 0.00 O ATOM 223 CB LYS A 30 -5.932 10.381 -0.293 1.00 0.00 C ATOM 224 CG LYS A 30 -6.300 11.341 0.841 1.00 0.00 C ATOM 225 CD LYS A 30 -6.551 10.579 2.144 1.00 0.00 C ATOM 226 CE LYS A 30 -6.825 11.545 3.298 1.00 0.00 C ATOM 227 NZ LYS A 30 -8.204 12.076 3.212 1.00 0.00 N ATOM 0 H LYS A 30 -5.267 9.259 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.714 11.660 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.704 9.618 -0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.003 9.865 -0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.496 12.063 0.987 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.191 11.907 0.569 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.399 9.906 2.019 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.685 9.960 2.380 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.685 11.033 4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.110 12.367 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.374 12.730 4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.326 12.582 2.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.883 11.289 3.261 1.00 0.00 H new ATOM 228 N GLY A 31 -3.440 11.709 -1.781 1.00 0.00 N ATOM 229 CA GLY A 31 -2.288 12.595 -1.786 1.00 0.00 C ATOM 230 C GLY A 31 -2.347 13.566 -2.967 1.00 0.00 C ATOM 231 O GLY A 31 -2.001 14.738 -2.830 1.00 0.00 O ATOM 0 H GLY A 31 -3.222 10.723 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.252 13.155 -0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.372 12.006 -1.840 1.00 0.00 H new ATOM 232 N MET A 32 -2.788 13.042 -4.101 1.00 0.00 N ATOM 233 CA MET A 32 -2.898 13.847 -5.305 1.00 0.00 C ATOM 234 C MET A 32 -3.986 14.912 -5.156 1.00 0.00 C ATOM 235 O MET A 32 -3.749 16.089 -5.422 1.00 0.00 O ATOM 236 CB MET A 32 -3.227 12.944 -6.496 1.00 0.00 C ATOM 237 CG MET A 32 -3.314 13.754 -7.790 1.00 0.00 C ATOM 238 SD MET A 32 -3.426 12.655 -9.193 1.00 0.00 S ATOM 239 CE MET A 32 -1.691 12.351 -9.486 1.00 0.00 C ATOM 0 H MET A 32 -3.074 12.069 -4.211 1.00 0.00 H new ATOM 0 HA MET A 32 -1.945 14.349 -5.471 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.462 12.174 -6.595 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.173 12.432 -6.319 1.00 0.00 H new ATOM 0 HG2 MET A 32 -4.185 14.409 -7.761 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.437 14.394 -7.888 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.578 11.678 -10.336 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.188 13.294 -9.700 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.247 11.896 -8.601 1.00 0.00 H new ATOM 312 N ALA A 44 4.956 11.345 0.043 1.00 0.00 N ATOM 313 CA ALA A 44 5.379 10.333 -0.910 1.00 0.00 C ATOM 314 C ALA A 44 5.729 9.048 -0.161 1.00 0.00 C ATOM 315 O ALA A 44 5.334 7.958 -0.574 1.00 0.00 O ATOM 316 CB ALA A 44 6.554 10.868 -1.733 1.00 0.00 C ATOM 0 HA ALA A 44 4.573 10.099 -1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.872 10.110 -2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.244 11.765 -2.269 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.383 11.111 -1.068 1.00 0.00 H new ATOM 317 N ILE A 45 6.467 9.216 0.927 1.00 0.00 N ATOM 318 CA ILE A 45 6.874 8.081 1.738 1.00 0.00 C ATOM 319 C ILE A 45 5.633 7.412 2.332 1.00 0.00 C ATOM 320 O ILE A 45 5.548 6.186 2.384 1.00 0.00 O ATOM 321 CB ILE A 45 7.901 8.513 2.787 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.327 8.282 2.285 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.643 7.818 4.125 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.665 9.233 1.135 1.00 0.00 C ATOM 0 H ILE A 45 6.794 10.121 1.266 1.00 0.00 H new ATOM 0 HA ILE A 45 7.375 7.334 1.123 1.00 0.00 H new ATOM 0 HB ILE A 45 7.789 9.584 2.955 1.00 0.00 H new ATOM 0 HG12 ILE A 45 10.032 8.430 3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.436 7.250 1.952 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.387 8.142 4.853 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.647 8.077 4.484 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.711 6.738 3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.685 9.047 0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.973 9.066 0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 45 9.579 10.264 1.478 1.00 0.00 H new ATOM 325 N THR A 46 4.701 8.248 2.766 1.00 0.00 N ATOM 326 CA THR A 46 3.468 7.753 3.356 1.00 0.00 C ATOM 327 C THR A 46 2.616 7.049 2.298 1.00 0.00 C ATOM 328 O THR A 46 1.792 6.196 2.625 1.00 0.00 O ATOM 329 CB THR A 46 2.757 8.932 4.024 1.00 0.00 C ATOM 330 OG1 THR A 46 3.728 9.458 4.925 1.00 0.00 O ATOM 331 CG2 THR A 46 1.608 8.484 4.931 1.00 0.00 C ATOM 0 H THR A 46 4.775 9.264 2.721 1.00 0.00 H new ATOM 0 HA THR A 46 3.668 7.001 4.119 1.00 0.00 H new ATOM 0 HB THR A 46 2.373 9.606 3.258 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.351 10.228 5.400 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.137 9.358 5.380 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.871 7.938 4.342 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.996 7.837 5.717 1.00 0.00 H new ATOM 332 N THR A 47 2.842 7.434 1.050 1.00 0.00 N ATOM 333 CA THR A 47 2.105 6.852 -0.058 1.00 0.00 C ATOM 334 C THR A 47 2.865 5.653 -0.632 1.00 0.00 C ATOM 335 O THR A 47 2.326 4.904 -1.445 1.00 0.00 O ATOM 336 CB THR A 47 1.846 7.955 -1.086 1.00 0.00 C ATOM 337 OG1 THR A 47 1.156 8.961 -0.349 1.00 0.00 O ATOM 338 CG2 THR A 47 0.846 7.529 -2.162 1.00 0.00 C ATOM 0 H THR A 47 3.525 8.142 0.782 1.00 0.00 H new ATOM 0 HA THR A 47 1.142 6.461 0.270 1.00 0.00 H new ATOM 0 HB THR A 47 2.787 8.240 -1.557 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.202 8.739 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.698 8.348 -2.866 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.232 6.659 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.106 7.276 -1.695 1.00 0.00 H new ATOM 339 N LEU A 48 4.104 5.510 -0.186 1.00 0.00 N ATOM 340 CA LEU A 48 4.942 4.415 -0.643 1.00 0.00 C ATOM 341 C LEU A 48 4.980 3.323 0.428 1.00 0.00 C ATOM 342 O LEU A 48 5.534 2.248 0.204 1.00 0.00 O ATOM 343 CB LEU A 48 6.326 4.931 -1.043 1.00 0.00 C ATOM 344 CG LEU A 48 6.999 3.962 -2.019 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.514 4.202 -3.450 1.00 0.00 C ATOM 346 CD2 LEU A 48 8.522 4.043 -1.908 1.00 0.00 C ATOM 0 H LEU A 48 4.548 6.134 0.487 1.00 0.00 H new ATOM 0 HA LEU A 48 4.521 3.965 -1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.235 5.915 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.946 5.051 -0.155 1.00 0.00 H new ATOM 0 HG LEU A 48 6.711 2.947 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 48 7.007 3.501 -4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 48 5.435 4.054 -3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.754 5.222 -3.749 1.00 0.00 H new ATOM 0 HD21 LEU A 48 8.976 3.345 -2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.850 5.056 -2.139 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.827 3.785 -0.894 1.00 0.00 H new ATOM 347 N VAL A 49 4.385 3.639 1.568 1.00 0.00 N ATOM 348 CA VAL A 49 4.343 2.697 2.675 1.00 0.00 C ATOM 349 C VAL A 49 3.526 1.470 2.265 1.00 0.00 C ATOM 350 O VAL A 49 3.972 0.338 2.440 1.00 0.00 O ATOM 351 CB VAL A 49 3.799 3.386 3.928 1.00 0.00 C ATOM 352 CG1 VAL A 49 2.913 2.436 4.736 1.00 0.00 C ATOM 353 CG2 VAL A 49 4.937 3.940 4.788 1.00 0.00 C ATOM 0 H VAL A 49 3.928 4.533 1.750 1.00 0.00 H new ATOM 0 HA VAL A 49 5.347 2.351 2.920 1.00 0.00 H new ATOM 0 HB VAL A 49 3.183 4.226 3.607 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.540 2.951 5.621 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.072 2.113 4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.495 1.566 5.041 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.522 4.424 5.672 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.592 3.124 5.095 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.509 4.667 4.211 1.00 0.00 H new ATOM 354 N PRO A 50 2.313 1.745 1.714 1.00 0.00 N ATOM 355 CA PRO A 50 1.430 0.676 1.278 1.00 0.00 C ATOM 356 C PRO A 50 1.923 0.057 -0.030 1.00 0.00 C ATOM 357 O PRO A 50 1.538 -1.057 -0.378 1.00 0.00 O ATOM 358 CB PRO A 50 0.063 1.327 1.149 1.00 0.00 C ATOM 359 CG PRO A 50 0.317 2.823 1.066 1.00 0.00 C ATOM 360 CD PRO A 50 1.755 3.076 1.491 1.00 0.00 C ATOM 0 HA PRO A 50 1.397 -0.157 1.981 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.457 0.970 0.260 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.567 1.085 2.005 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.150 3.183 0.051 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.373 3.364 1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.307 3.613 0.720 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.800 3.682 2.396 1.00 0.00 H new ATOM 361 N ALA A 51 2.769 0.807 -0.721 1.00 0.00 N ATOM 362 CA ALA A 51 3.319 0.346 -1.984 1.00 0.00 C ATOM 363 C ALA A 51 4.339 -0.762 -1.717 1.00 0.00 C ATOM 364 O ALA A 51 4.380 -1.760 -2.434 1.00 0.00 O ATOM 365 CB ALA A 51 3.928 1.530 -2.740 1.00 0.00 C ATOM 0 H ALA A 51 3.087 1.731 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 51 2.534 -0.073 -2.614 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.340 1.183 -3.688 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.156 2.275 -2.931 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.722 1.975 -2.140 1.00 0.00 H new ATOM 366 N ILE A 52 5.141 -0.547 -0.683 1.00 0.00 N ATOM 367 CA ILE A 52 6.159 -1.514 -0.312 1.00 0.00 C ATOM 368 C ILE A 52 5.491 -2.732 0.327 1.00 0.00 C ATOM 369 O ILE A 52 5.915 -3.866 0.104 1.00 0.00 O ATOM 370 CB ILE A 52 7.221 -0.861 0.574 1.00 0.00 C ATOM 371 CG1 ILE A 52 8.067 0.133 -0.225 1.00 0.00 C ATOM 372 CG2 ILE A 52 8.082 -1.918 1.269 1.00 0.00 C ATOM 373 CD1 ILE A 52 8.696 1.183 0.696 1.00 0.00 C ATOM 0 H ILE A 52 5.105 0.283 -0.091 1.00 0.00 H new ATOM 0 HA ILE A 52 6.688 -1.867 -1.197 1.00 0.00 H new ATOM 0 HB ILE A 52 6.713 -0.296 1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.851 -0.401 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 52 7.446 0.626 -0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.829 -1.426 1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.449 -2.551 1.891 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.582 -2.531 0.519 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.292 1.877 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 52 7.909 1.731 1.214 1.00 0.00 H new ATOM 0 HD13 ILE A 52 9.335 0.689 1.428 1.00 0.00 H new ATOM 374 N ALA A 53 4.457 -2.458 1.109 1.00 0.00 N ATOM 375 CA ALA A 53 3.725 -3.518 1.782 1.00 0.00 C ATOM 376 C ALA A 53 3.061 -4.416 0.737 1.00 0.00 C ATOM 377 O ALA A 53 3.082 -5.639 0.860 1.00 0.00 O ATOM 378 CB ALA A 53 2.713 -2.903 2.751 1.00 0.00 C ATOM 0 H ALA A 53 4.109 -1.517 1.292 1.00 0.00 H new ATOM 0 HA ALA A 53 4.401 -4.140 2.368 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.164 -3.697 3.256 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.238 -2.298 3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.015 -2.274 2.198 1.00 0.00 H new ATOM 379 N PHE A 54 2.485 -3.773 -0.269 1.00 0.00 N ATOM 380 CA PHE A 54 1.815 -4.499 -1.335 1.00 0.00 C ATOM 381 C PHE A 54 2.817 -5.313 -2.157 1.00 0.00 C ATOM 382 O PHE A 54 2.531 -6.445 -2.543 1.00 0.00 O ATOM 383 CB PHE A 54 1.157 -3.456 -2.242 1.00 0.00 C ATOM 384 CG PHE A 54 0.580 -4.034 -3.535 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.643 -4.631 -3.526 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.316 -3.944 -4.745 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.179 -5.167 -4.727 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.801 -4.456 -5.894 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.473 -5.081 -5.885 1.00 0.00 C ATOM 0 H PHE A 54 2.469 -2.758 -0.368 1.00 0.00 H new ATOM 0 HA PHE A 54 1.085 -5.190 -0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.359 -2.960 -1.689 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.893 -2.692 -2.494 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.205 -4.697 -2.606 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.286 -3.469 -4.753 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.148 -5.643 -4.720 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.362 -4.387 -6.814 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.881 -5.488 -6.798 1.00 0.00 H new ATOM 390 N THR A 55 3.968 -4.704 -2.399 1.00 0.00 N ATOM 391 CA THR A 55 5.013 -5.359 -3.168 1.00 0.00 C ATOM 392 C THR A 55 5.541 -6.582 -2.417 1.00 0.00 C ATOM 393 O THR A 55 5.794 -7.624 -3.021 1.00 0.00 O ATOM 394 CB THR A 55 6.095 -4.320 -3.476 1.00 0.00 C ATOM 395 OG1 THR A 55 5.425 -3.348 -4.275 1.00 0.00 O ATOM 396 CG2 THR A 55 7.188 -4.869 -4.395 1.00 0.00 C ATOM 0 H THR A 55 4.200 -3.765 -2.077 1.00 0.00 H new ATOM 0 HA THR A 55 4.628 -5.740 -4.114 1.00 0.00 H new ATOM 0 HB THR A 55 6.543 -3.975 -2.544 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.181 -2.579 -3.719 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.930 -4.093 -4.582 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.669 -5.723 -3.918 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.745 -5.183 -5.340 1.00 0.00 H new ATOM 397 N MET A 56 5.694 -6.415 -1.112 1.00 0.00 N ATOM 398 CA MET A 56 6.188 -7.492 -0.272 1.00 0.00 C ATOM 399 C MET A 56 5.196 -8.657 -0.235 1.00 0.00 C ATOM 400 O MET A 56 5.588 -9.816 -0.361 1.00 0.00 O ATOM 401 CB MET A 56 6.416 -6.971 1.148 1.00 0.00 C ATOM 402 CG MET A 56 7.051 -8.046 2.032 1.00 0.00 C ATOM 403 SD MET A 56 7.431 -7.369 3.639 1.00 0.00 S ATOM 404 CE MET A 56 8.124 -8.812 4.428 1.00 0.00 C ATOM 0 H MET A 56 5.484 -5.549 -0.615 1.00 0.00 H new ATOM 0 HA MET A 56 7.128 -7.851 -0.691 1.00 0.00 H new ATOM 0 HB2 MET A 56 7.061 -6.093 1.118 1.00 0.00 H new ATOM 0 HB3 MET A 56 5.467 -6.654 1.580 1.00 0.00 H new ATOM 0 HG2 MET A 56 6.371 -8.891 2.136 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.960 -8.424 1.563 1.00 0.00 H new ATOM 0 HE1 MET A 56 8.417 -8.564 5.448 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.380 -9.608 4.448 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.999 -9.147 3.871 1.00 0.00 H new ATOM 405 N TYR A 57 3.930 -8.309 -0.061 1.00 0.00 N ATOM 406 CA TYR A 57 2.879 -9.310 -0.005 1.00 0.00 C ATOM 407 C TYR A 57 2.728 -10.023 -1.349 1.00 0.00 C ATOM 408 O TYR A 57 2.506 -11.232 -1.395 1.00 0.00 O ATOM 409 CB TYR A 57 1.587 -8.551 0.303 1.00 0.00 C ATOM 410 CG TYR A 57 0.332 -9.425 0.294 1.00 0.00 C ATOM 411 CD1 TYR A 57 -0.031 -10.174 1.469 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.439 -9.496 -0.823 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.146 -10.952 1.460 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.621 -10.320 -0.832 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.964 -11.027 0.277 1.00 0.00 C ATOM 416 OH TYR A 57 -3.079 -11.806 0.270 1.00 0.00 O ATOM 0 H TYR A 57 3.608 -7.347 0.043 1.00 0.00 H new ATOM 0 HA TYR A 57 3.110 -10.065 0.747 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.680 -8.078 1.281 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.465 -7.751 -0.428 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.582 -10.118 2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.166 -8.935 -1.704 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.419 -11.514 2.341 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.234 -10.376 -1.719 1.00 0.00 H new ATOM 417 N LEU A 58 2.855 -9.244 -2.413 1.00 0.00 N ATOM 418 CA LEU A 58 2.736 -9.784 -3.757 1.00 0.00 C ATOM 419 C LEU A 58 3.876 -10.774 -4.007 1.00 0.00 C ATOM 420 O LEU A 58 3.666 -11.833 -4.596 1.00 0.00 O ATOM 421 CB LEU A 58 2.668 -8.655 -4.786 1.00 0.00 C ATOM 422 CG LEU A 58 2.447 -9.221 -6.190 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.339 -8.462 -6.920 1.00 0.00 C ATOM 424 CD2 LEU A 58 3.754 -9.235 -6.986 1.00 0.00 C ATOM 0 H LEU A 58 3.039 -8.242 -2.372 1.00 0.00 H new ATOM 0 HA LEU A 58 1.802 -10.337 -3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 58 1.858 -7.972 -4.532 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.592 -8.077 -4.762 1.00 0.00 H new ATOM 0 HG LEU A 58 2.117 -10.255 -6.094 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.203 -8.885 -7.915 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.408 -8.548 -6.359 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.614 -7.411 -7.007 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.570 -9.642 -7.980 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.137 -8.218 -7.075 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.487 -9.855 -6.470 1.00 0.00 H new ATOM 425 N SER A 59 5.059 -10.393 -3.545 1.00 0.00 N ATOM 426 CA SER A 59 6.232 -11.234 -3.712 1.00 0.00 C ATOM 427 C SER A 59 6.074 -12.520 -2.899 1.00 0.00 C ATOM 428 O SER A 59 6.500 -13.589 -3.334 1.00 0.00 O ATOM 429 CB SER A 59 7.504 -10.493 -3.290 1.00 0.00 C ATOM 430 OG SER A 59 8.667 -11.301 -3.444 1.00 0.00 O ATOM 0 H SER A 59 5.230 -9.514 -3.056 1.00 0.00 H new ATOM 0 HA SER A 59 6.324 -11.488 -4.768 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.610 -9.587 -3.886 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.414 -10.181 -2.249 1.00 0.00 H new ATOM 0 HG SER A 59 9.458 -10.793 -3.166 1.00 0.00 H new ATOM 431 N MET A 60 5.459 -12.375 -1.735 1.00 0.00 N ATOM 432 CA MET A 60 5.237 -13.514 -0.859 1.00 0.00 C ATOM 433 C MET A 60 4.230 -14.488 -1.470 1.00 0.00 C ATOM 434 O MET A 60 4.427 -15.702 -1.420 1.00 0.00 O ATOM 435 CB MET A 60 4.716 -13.022 0.493 1.00 0.00 C ATOM 436 CG MET A 60 4.851 -14.111 1.560 1.00 0.00 C ATOM 437 SD MET A 60 3.406 -15.157 1.551 1.00 0.00 S ATOM 438 CE MET A 60 3.918 -16.403 2.722 1.00 0.00 C ATOM 0 H MET A 60 5.107 -11.487 -1.378 1.00 0.00 H new ATOM 0 HA MET A 60 6.184 -14.037 -0.726 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.271 -12.136 0.800 1.00 0.00 H new ATOM 0 HB3 MET A 60 3.671 -12.727 0.399 1.00 0.00 H new ATOM 0 HG2 MET A 60 5.743 -14.708 1.371 1.00 0.00 H new ATOM 0 HG3 MET A 60 4.974 -13.656 2.543 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.125 -17.142 2.837 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.822 -16.893 2.360 1.00 0.00 H new ATOM 0 HE3 MET A 60 4.120 -15.935 3.686 1.00 0.00 H new