USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=8 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 -136:sc= -0.621 (180deg=-1.06!) USER MOD Single : A 24 THR OG1 : rot 84:sc= -32! USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= 0.367 (180deg=0.18) 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 -68:sc= 0.491 USER MOD Single : A 55 THR OG1 : rot 94:sc= 1.26 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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.132 -19.308 5.106 1.00 0.00 N ATOM 53 CA GLU A 9 -2.400 -18.064 5.267 1.00 0.00 C ATOM 54 C GLU A 9 -2.072 -17.461 3.900 1.00 0.00 C ATOM 55 O GLU A 9 -1.776 -16.271 3.797 1.00 0.00 O ATOM 56 CB GLU A 9 -1.129 -18.277 6.092 1.00 0.00 C ATOM 57 CG GLU A 9 -0.091 -19.076 5.302 1.00 0.00 C ATOM 58 CD GLU A 9 0.811 -18.148 4.486 1.00 0.00 C ATOM 59 OE1 GLU A 9 1.431 -17.234 5.049 1.00 0.00 O ATOM 60 OE2 GLU A 9 0.923 -18.312 3.262 1.00 0.00 O ATOM 0 HA GLU A 9 -3.032 -17.361 5.810 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.710 -17.312 6.377 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.374 -18.804 7.014 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.516 -19.668 5.987 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.596 -19.776 4.636 1.00 0.00 H new ATOM 61 N TRP A 10 -2.138 -18.309 2.884 1.00 0.00 N ATOM 62 CA TRP A 10 -1.852 -17.874 1.526 1.00 0.00 C ATOM 63 C TRP A 10 -2.998 -16.971 1.068 1.00 0.00 C ATOM 64 O TRP A 10 -2.769 -15.949 0.423 1.00 0.00 O ATOM 65 CB TRP A 10 -1.627 -19.074 0.604 1.00 0.00 C ATOM 66 CG TRP A 10 -1.480 -18.702 -0.874 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.575 -17.888 -1.434 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.270 -19.139 -1.971 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.755 -17.794 -2.799 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.840 -18.598 -3.131 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.374 -20.017 -1.960 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.416 -18.838 -4.384 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -3.951 -20.257 -3.213 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.507 -19.699 -4.406 1.00 0.00 C ATOM 0 H TRP A 10 -2.385 -19.295 2.973 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.925 -17.302 1.489 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.731 -19.604 0.926 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.463 -19.765 0.713 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.198 -17.370 -0.886 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.195 -17.237 -3.445 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.746 -20.470 -1.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.034 -18.379 -5.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.801 -20.922 -3.255 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.003 -19.931 -5.337 1.00 0.00 H new ATOM 75 N ILE A 11 -4.209 -17.382 1.417 1.00 0.00 N ATOM 76 CA ILE A 11 -5.392 -16.625 1.049 1.00 0.00 C ATOM 77 C ILE A 11 -5.469 -15.360 1.906 1.00 0.00 C ATOM 78 O ILE A 11 -5.877 -14.303 1.425 1.00 0.00 O ATOM 79 CB ILE A 11 -6.641 -17.504 1.136 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.516 -18.727 0.226 1.00 0.00 C ATOM 81 CG2 ILE A 11 -7.904 -16.693 0.840 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.386 -18.308 -1.239 1.00 0.00 C ATOM 0 H ILE A 11 -4.395 -18.231 1.951 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.330 -16.304 0.009 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.729 -17.873 2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.646 -19.315 0.518 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.390 -19.367 0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.777 -17.342 0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.995 -15.884 1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.841 -16.275 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.299 -19.196 -1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.269 -17.741 -1.535 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.498 -17.688 -1.363 1.00 0.00 H new ATOM 83 N TRP A 12 -5.072 -15.509 3.161 1.00 0.00 N ATOM 84 CA TRP A 12 -5.090 -14.392 4.090 1.00 0.00 C ATOM 85 C TRP A 12 -4.070 -13.358 3.609 1.00 0.00 C ATOM 86 O TRP A 12 -4.290 -12.156 3.736 1.00 0.00 O ATOM 87 CB TRP A 12 -4.833 -14.865 5.522 1.00 0.00 C ATOM 88 CG TRP A 12 -4.993 -13.770 6.578 1.00 0.00 C ATOM 89 CD1 TRP A 12 -4.029 -13.084 7.209 1.00 0.00 C ATOM 90 CD2 TRP A 12 -6.197 -13.241 7.118 1.00 0.00 C ATOM 91 NE1 TRP A 12 -4.557 -12.171 8.099 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.942 -12.280 8.032 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.526 -13.598 6.811 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -6.923 -11.572 8.738 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -8.507 -12.890 7.516 1.00 0.00 C ATOM 96 CH2 TRP A 12 -8.244 -11.902 8.458 1.00 0.00 C ATOM 0 H TRP A 12 -4.736 -16.387 3.557 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.074 -13.925 4.111 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.518 -15.681 5.753 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.823 -15.270 5.584 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.972 -13.228 7.042 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.029 -11.534 8.696 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.769 -14.361 6.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.667 -10.811 9.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.541 -13.128 7.314 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.054 -11.398 8.965 1.00 0.00 H new ATOM 97 N LEU A 13 -2.973 -13.866 3.065 1.00 0.00 N ATOM 98 CA LEU A 13 -1.918 -13.003 2.564 1.00 0.00 C ATOM 99 C LEU A 13 -2.399 -12.301 1.294 1.00 0.00 C ATOM 100 O LEU A 13 -2.091 -11.131 1.072 1.00 0.00 O ATOM 101 CB LEU A 13 -0.622 -13.795 2.376 1.00 0.00 C ATOM 102 CG LEU A 13 0.466 -12.906 1.769 1.00 0.00 C ATOM 103 CD1 LEU A 13 0.859 -11.785 2.732 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.674 -13.738 1.332 1.00 0.00 C ATOM 0 H LEU A 13 -2.793 -14.865 2.961 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.686 -12.224 3.290 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.286 -14.187 3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.803 -14.652 1.727 1.00 0.00 H new ATOM 0 HG LEU A 13 0.061 -12.433 0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.634 -11.168 2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.014 -11.169 2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.238 -12.217 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.432 -13.082 0.904 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.089 -14.258 2.195 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.362 -14.468 0.585 1.00 0.00 H new ATOM 105 N ALA A 14 -3.147 -13.046 0.491 1.00 0.00 N ATOM 106 CA ALA A 14 -3.674 -12.509 -0.752 1.00 0.00 C ATOM 107 C ALA A 14 -4.649 -11.371 -0.438 1.00 0.00 C ATOM 108 O ALA A 14 -4.644 -10.342 -1.113 1.00 0.00 O ATOM 109 CB ALA A 14 -4.330 -13.632 -1.556 1.00 0.00 C ATOM 0 H ALA A 14 -3.400 -14.016 0.678 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.871 -12.097 -1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.725 -13.229 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.590 -14.401 -1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.143 -14.068 -0.976 1.00 0.00 H new ATOM 110 N LEU A 15 -5.460 -11.595 0.585 1.00 0.00 N ATOM 111 CA LEU A 15 -6.437 -10.601 0.995 1.00 0.00 C ATOM 112 C LEU A 15 -5.709 -9.381 1.565 1.00 0.00 C ATOM 113 O LEU A 15 -6.086 -8.244 1.286 1.00 0.00 O ATOM 114 CB LEU A 15 -7.452 -11.216 1.961 1.00 0.00 C ATOM 115 CG LEU A 15 -8.367 -12.197 1.223 1.00 0.00 C ATOM 116 CD1 LEU A 15 -8.939 -13.240 2.184 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.466 -11.455 0.460 1.00 0.00 C ATOM 0 H LEU A 15 -5.461 -12.450 1.142 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.014 -10.257 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.930 -11.732 2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.049 -10.428 2.421 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.770 -12.732 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.585 -13.925 1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.123 -13.799 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.517 -12.740 2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.101 -12.176 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.068 -10.876 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.013 -10.784 -0.270 1.00 0.00 H new ATOM 118 N GLY A 16 -4.681 -9.659 2.352 1.00 0.00 N ATOM 119 CA GLY A 16 -3.897 -8.599 2.963 1.00 0.00 C ATOM 120 C GLY A 16 -3.185 -7.761 1.898 1.00 0.00 C ATOM 121 O GLY A 16 -3.032 -6.551 2.056 1.00 0.00 O ATOM 0 H GLY A 16 -4.372 -10.604 2.581 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.547 -7.959 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.162 -9.031 3.643 1.00 0.00 H new ATOM 122 N THR A 17 -2.766 -8.440 0.841 1.00 0.00 N ATOM 123 CA THR A 17 -2.073 -7.774 -0.250 1.00 0.00 C ATOM 124 C THR A 17 -3.050 -6.920 -1.061 1.00 0.00 C ATOM 125 O THR A 17 -2.699 -5.833 -1.516 1.00 0.00 O ATOM 126 CB THR A 17 -1.362 -8.842 -1.082 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.452 -9.448 -0.167 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.463 -8.242 -2.163 1.00 0.00 C ATOM 0 H THR A 17 -2.893 -9.444 0.716 1.00 0.00 H new ATOM 0 HA THR A 17 -1.320 -7.081 0.125 1.00 0.00 H new ATOM 0 HB THR A 17 -2.104 -9.491 -1.548 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.017 -9.044 -2.724 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.064 -7.635 -2.840 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.300 -7.618 -1.697 1.00 0.00 H new ATOM 129 N ALA A 18 -4.256 -7.447 -1.218 1.00 0.00 N ATOM 130 CA ALA A 18 -5.285 -6.746 -1.966 1.00 0.00 C ATOM 131 C ALA A 18 -5.685 -5.478 -1.211 1.00 0.00 C ATOM 132 O ALA A 18 -5.853 -4.418 -1.814 1.00 0.00 O ATOM 133 CB ALA A 18 -6.473 -7.683 -2.201 1.00 0.00 C ATOM 0 H ALA A 18 -4.543 -8.350 -0.840 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.909 -6.443 -2.943 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.246 -7.157 -2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.143 -8.554 -2.767 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.878 -8.005 -1.242 1.00 0.00 H new ATOM 134 N LEU A 19 -5.828 -5.626 0.098 1.00 0.00 N ATOM 135 CA LEU A 19 -6.205 -4.505 0.942 1.00 0.00 C ATOM 136 C LEU A 19 -5.113 -3.435 0.878 1.00 0.00 C ATOM 137 O LEU A 19 -5.406 -2.256 0.681 1.00 0.00 O ATOM 138 CB LEU A 19 -6.515 -4.983 2.361 1.00 0.00 C ATOM 139 CG LEU A 19 -7.640 -4.149 2.974 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.105 -4.747 4.304 1.00 0.00 C ATOM 141 CD2 LEU A 19 -7.222 -2.684 3.119 1.00 0.00 C ATOM 0 H LEU A 19 -5.689 -6.506 0.595 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.124 -4.046 0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.803 -6.034 2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.621 -4.908 2.980 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.492 -4.174 2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.906 -4.134 4.718 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.472 -5.760 4.139 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.269 -4.773 5.003 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.041 -2.114 3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.347 -2.618 3.765 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.980 -2.276 2.138 1.00 0.00 H new ATOM 142 N MET A 20 -3.879 -3.883 1.049 1.00 0.00 N ATOM 143 CA MET A 20 -2.742 -2.980 1.014 1.00 0.00 C ATOM 144 C MET A 20 -2.654 -2.260 -0.333 1.00 0.00 C ATOM 145 O MET A 20 -2.343 -1.073 -0.389 1.00 0.00 O ATOM 146 CB MET A 20 -1.454 -3.769 1.258 1.00 0.00 C ATOM 147 CG MET A 20 -0.241 -2.838 1.295 1.00 0.00 C ATOM 148 SD MET A 20 1.208 -3.744 1.812 1.00 0.00 S ATOM 149 CE MET A 20 1.650 -4.529 0.273 1.00 0.00 C ATOM 0 H MET A 20 -3.641 -4.861 1.212 1.00 0.00 H new ATOM 0 HA MET A 20 -2.873 -2.232 1.796 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.529 -4.313 2.200 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.323 -4.512 0.471 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.076 -2.403 0.309 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.427 -2.012 1.981 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.907 -5.572 0.457 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.807 -4.479 -0.416 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.507 -4.016 -0.164 1.00 0.00 H new ATOM 150 N GLY A 21 -2.934 -3.014 -1.387 1.00 0.00 N ATOM 151 CA GLY A 21 -2.890 -2.465 -2.732 1.00 0.00 C ATOM 152 C GLY A 21 -3.892 -1.319 -2.889 1.00 0.00 C ATOM 153 O GLY A 21 -3.526 -0.221 -3.304 1.00 0.00 O ATOM 0 H GLY A 21 -3.192 -4.000 -1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.884 -2.106 -2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.112 -3.249 -3.456 1.00 0.00 H new ATOM 154 N LEU A 22 -5.139 -1.616 -2.550 1.00 0.00 N ATOM 155 CA LEU A 22 -6.196 -0.625 -2.649 1.00 0.00 C ATOM 156 C LEU A 22 -5.866 0.560 -1.740 1.00 0.00 C ATOM 157 O LEU A 22 -6.195 1.702 -2.058 1.00 0.00 O ATOM 158 CB LEU A 22 -7.557 -1.262 -2.358 1.00 0.00 C ATOM 159 CG LEU A 22 -8.235 -1.696 -3.658 1.00 0.00 C ATOM 160 CD1 LEU A 22 -7.464 -2.838 -4.325 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.701 -2.058 -3.418 1.00 0.00 C ATOM 0 H LEU A 22 -5.440 -2.528 -2.207 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.261 -0.239 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.429 -2.124 -1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.192 -0.551 -1.830 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.221 -0.852 -4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.968 -3.127 -5.247 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.450 -2.508 -4.553 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.424 -3.693 -3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.159 -2.363 -4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.761 -2.878 -2.703 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.230 -1.191 -3.021 1.00 0.00 H new ATOM 162 N GLY A 23 -5.220 0.248 -0.626 1.00 0.00 N ATOM 163 CA GLY A 23 -4.842 1.272 0.333 1.00 0.00 C ATOM 164 C GLY A 23 -3.814 2.233 -0.270 1.00 0.00 C ATOM 165 O GLY A 23 -3.889 3.442 -0.056 1.00 0.00 O ATOM 0 H GLY A 23 -4.949 -0.700 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.726 1.828 0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.428 0.804 1.226 1.00 0.00 H new ATOM 166 N THR A 24 -2.877 1.659 -1.010 1.00 0.00 N ATOM 167 CA THR A 24 -1.836 2.448 -1.644 1.00 0.00 C ATOM 168 C THR A 24 -2.431 3.337 -2.737 1.00 0.00 C ATOM 169 O THR A 24 -2.073 4.508 -2.853 1.00 0.00 O ATOM 170 CB THR A 24 -0.762 1.488 -2.159 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.396 0.727 -1.011 1.00 0.00 O ATOM 172 CG2 THR A 24 0.528 2.210 -2.555 1.00 0.00 C ATOM 0 H THR A 24 -2.817 0.656 -1.185 1.00 0.00 H new ATOM 0 HA THR A 24 -1.369 3.130 -0.933 1.00 0.00 H new ATOM 0 HB THR A 24 -1.148 0.939 -3.017 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.026 -0.015 -0.896 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.257 1.483 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.314 2.929 -3.345 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.933 2.733 -1.689 1.00 0.00 H new ATOM 173 N LEU A 25 -3.331 2.747 -3.511 1.00 0.00 N ATOM 174 CA LEU A 25 -3.980 3.470 -4.590 1.00 0.00 C ATOM 175 C LEU A 25 -4.782 4.636 -4.007 1.00 0.00 C ATOM 176 O LEU A 25 -4.718 5.754 -4.517 1.00 0.00 O ATOM 177 CB LEU A 25 -4.814 2.518 -5.448 1.00 0.00 C ATOM 178 CG LEU A 25 -4.014 2.051 -6.665 1.00 0.00 C ATOM 179 CD1 LEU A 25 -2.847 1.156 -6.243 1.00 0.00 C ATOM 180 CD2 LEU A 25 -4.922 1.367 -7.690 1.00 0.00 C ATOM 0 H LEU A 25 -3.626 1.776 -3.411 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.237 3.898 -5.262 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.119 1.657 -4.854 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.725 3.018 -5.775 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.587 2.929 -7.150 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.294 0.838 -7.127 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.183 1.712 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.231 0.280 -5.720 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.328 1.045 -8.545 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.399 0.500 -7.232 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.687 2.068 -8.024 1.00 0.00 H new ATOM 181 N TYR A 26 -5.517 4.335 -2.948 1.00 0.00 N ATOM 182 CA TYR A 26 -6.330 5.343 -2.290 1.00 0.00 C ATOM 183 C TYR A 26 -5.461 6.471 -1.730 1.00 0.00 C ATOM 184 O TYR A 26 -5.828 7.642 -1.812 1.00 0.00 O ATOM 185 CB TYR A 26 -7.029 4.630 -1.130 1.00 0.00 C ATOM 186 CG TYR A 26 -7.913 5.546 -0.280 1.00 0.00 C ATOM 187 CD1 TYR A 26 -8.680 6.590 -0.905 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.972 5.372 1.069 1.00 0.00 C ATOM 189 CE1 TYR A 26 -9.465 7.403 -0.150 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.804 6.233 1.868 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.528 7.220 1.278 1.00 0.00 C ATOM 192 OH TYR A 26 -10.314 8.033 2.034 1.00 0.00 O ATOM 0 H TYR A 26 -5.567 3.407 -2.529 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.034 5.786 -2.994 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.640 3.821 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.274 4.174 -0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.632 6.728 -1.975 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.395 4.589 1.539 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.041 8.186 -0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.853 6.094 2.938 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.242 7.773 2.976 1.00 0.00 H new ATOM 193 N PHE A 27 -4.324 6.078 -1.175 1.00 0.00 N ATOM 194 CA PHE A 27 -3.399 7.040 -0.603 1.00 0.00 C ATOM 195 C PHE A 27 -2.818 7.953 -1.685 1.00 0.00 C ATOM 196 O PHE A 27 -2.577 9.134 -1.442 1.00 0.00 O ATOM 197 CB PHE A 27 -2.262 6.242 0.038 1.00 0.00 C ATOM 198 CG PHE A 27 -1.166 7.109 0.660 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.360 7.680 1.879 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.054 7.319 -0.036 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.342 8.484 2.457 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.028 8.090 0.516 1.00 0.00 C ATOM 203 CZ PHE A 27 0.826 8.686 1.789 1.00 0.00 C ATOM 0 H PHE A 27 -4.023 5.106 -1.110 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.917 7.666 0.124 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.677 5.592 0.808 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.815 5.596 -0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.288 7.522 2.408 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.208 6.866 -1.004 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.495 8.935 3.426 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.956 8.249 -0.014 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.599 9.300 2.227 1.00 0.00 H new ATOM 204 N LEU A 28 -2.610 7.369 -2.857 1.00 0.00 N ATOM 205 CA LEU A 28 -2.062 8.115 -3.977 1.00 0.00 C ATOM 206 C LEU A 28 -3.093 9.137 -4.457 1.00 0.00 C ATOM 207 O LEU A 28 -2.737 10.251 -4.842 1.00 0.00 O ATOM 208 CB LEU A 28 -1.585 7.162 -5.073 1.00 0.00 C ATOM 209 CG LEU A 28 -0.277 6.482 -4.662 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.098 5.149 -5.391 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.916 7.417 -4.876 1.00 0.00 C ATOM 0 H LEU A 28 -2.811 6.389 -3.055 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.179 8.674 -3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.349 6.408 -5.265 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.439 7.712 -6.003 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.327 6.261 -3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.839 4.687 -5.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.928 4.486 -5.146 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.078 5.323 -6.467 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.834 6.911 -4.577 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.980 7.690 -5.929 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.785 8.317 -4.275 1.00 0.00 H new ATOM 212 N VAL A 29 -4.352 8.724 -4.419 1.00 0.00 N ATOM 213 CA VAL A 29 -5.437 9.589 -4.847 1.00 0.00 C ATOM 214 C VAL A 29 -5.498 10.814 -3.930 1.00 0.00 C ATOM 215 O VAL A 29 -5.712 11.932 -4.395 1.00 0.00 O ATOM 216 CB VAL A 29 -6.749 8.804 -4.883 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.953 9.748 -4.929 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.771 7.829 -6.061 1.00 0.00 C ATOM 0 H VAL A 29 -4.644 7.801 -4.098 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.262 9.949 -5.861 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.816 8.221 -3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.873 9.164 -4.954 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -7.951 10.384 -4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.894 10.370 -5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.714 7.283 -6.064 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.670 8.383 -6.994 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.945 7.125 -5.966 1.00 0.00 H new ATOM 219 N LYS A 30 -5.305 10.559 -2.644 1.00 0.00 N ATOM 220 CA LYS A 30 -5.337 11.626 -1.657 1.00 0.00 C ATOM 221 C LYS A 30 -4.142 12.556 -1.881 1.00 0.00 C ATOM 222 O LYS A 30 -4.276 13.775 -1.796 1.00 0.00 O ATOM 223 CB LYS A 30 -5.408 11.047 -0.243 1.00 0.00 C ATOM 224 CG LYS A 30 -6.750 10.352 -0.002 1.00 0.00 C ATOM 225 CD LYS A 30 -7.155 10.438 1.471 1.00 0.00 C ATOM 226 CE LYS A 30 -6.104 9.782 2.368 1.00 0.00 C ATOM 227 NZ LYS A 30 -6.155 8.309 2.232 1.00 0.00 N ATOM 0 H LYS A 30 -5.126 9.630 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.238 12.228 -1.775 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.595 10.336 -0.096 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.271 11.844 0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.519 10.813 -0.622 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.682 9.307 -0.304 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.281 11.482 1.757 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.118 9.949 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.111 10.144 2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.276 10.064 3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.764 7.868 3.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.142 8.006 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.595 8.017 1.406 1.00 0.00 H new ATOM 228 N GLY A 31 -3.001 11.944 -2.162 1.00 0.00 N ATOM 229 CA GLY A 31 -1.784 12.701 -2.397 1.00 0.00 C ATOM 230 C GLY A 31 -1.908 13.561 -3.657 1.00 0.00 C ATOM 231 O GLY A 31 -1.353 14.656 -3.721 1.00 0.00 O ATOM 0 H GLY A 31 -2.894 10.932 -2.232 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.576 13.337 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.941 12.018 -2.500 1.00 0.00 H new ATOM 232 N MET A 32 -2.643 13.033 -4.624 1.00 0.00 N ATOM 233 CA MET A 32 -2.848 13.740 -5.877 1.00 0.00 C ATOM 234 C MET A 32 -3.585 15.061 -5.648 1.00 0.00 C ATOM 235 O MET A 32 -3.223 16.085 -6.223 1.00 0.00 O ATOM 236 CB MET A 32 -3.658 12.861 -6.832 1.00 0.00 C ATOM 237 CG MET A 32 -3.773 13.511 -8.213 1.00 0.00 C ATOM 238 SD MET A 32 -5.364 14.302 -8.385 1.00 0.00 S ATOM 239 CE MET A 32 -6.354 12.903 -8.880 1.00 0.00 C ATOM 0 H MET A 32 -3.104 12.125 -4.566 1.00 0.00 H new ATOM 0 HA MET A 32 -1.873 13.961 -6.311 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.183 11.884 -6.924 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.654 12.693 -6.421 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.977 14.244 -8.347 1.00 0.00 H new ATOM 0 HG3 MET A 32 -3.646 12.757 -8.990 1.00 0.00 H new ATOM 0 HE1 MET A 32 -7.385 13.222 -9.031 1.00 0.00 H new ATOM 0 HE2 MET A 32 -5.962 12.490 -9.810 1.00 0.00 H new ATOM 0 HE3 MET A 32 -6.321 12.140 -8.102 1.00 0.00 H new ATOM 312 N ALA A 44 5.831 11.043 0.184 1.00 0.00 N ATOM 313 CA ALA A 44 5.830 10.058 -0.885 1.00 0.00 C ATOM 314 C ALA A 44 5.845 8.654 -0.277 1.00 0.00 C ATOM 315 O ALA A 44 5.055 7.796 -0.667 1.00 0.00 O ATOM 316 CB ALA A 44 7.022 10.306 -1.811 1.00 0.00 C ATOM 0 HA ALA A 44 4.927 10.147 -1.488 1.00 0.00 H new ATOM 0 HB1 ALA A 44 7.020 9.567 -2.612 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.948 11.306 -2.239 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.948 10.222 -1.242 1.00 0.00 H new ATOM 317 N ILE A 45 6.753 8.464 0.668 1.00 0.00 N ATOM 318 CA ILE A 45 6.882 7.179 1.335 1.00 0.00 C ATOM 319 C ILE A 45 5.577 6.852 2.062 1.00 0.00 C ATOM 320 O ILE A 45 5.123 5.708 2.049 1.00 0.00 O ATOM 321 CB ILE A 45 8.112 7.167 2.246 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.330 6.598 1.515 1.00 0.00 C ATOM 323 CG2 ILE A 45 7.822 6.420 3.548 1.00 0.00 C ATOM 324 CD1 ILE A 45 9.775 7.526 0.383 1.00 0.00 C ATOM 0 H ILE A 45 7.407 9.178 0.988 1.00 0.00 H new ATOM 0 HA ILE A 45 7.048 6.388 0.604 1.00 0.00 H new ATOM 0 HB ILE A 45 8.350 8.197 2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 45 10.150 6.460 2.220 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.089 5.615 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.712 6.426 4.177 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.003 6.910 4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 45 7.544 5.390 3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 45 10.642 7.097 -0.119 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.962 7.642 -0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.039 8.501 0.794 1.00 0.00 H new ATOM 325 N THR A 46 5.009 7.878 2.679 1.00 0.00 N ATOM 326 CA THR A 46 3.763 7.713 3.410 1.00 0.00 C ATOM 327 C THR A 46 2.633 7.321 2.458 1.00 0.00 C ATOM 328 O THR A 46 1.700 6.621 2.850 1.00 0.00 O ATOM 329 CB THR A 46 3.490 9.011 4.174 1.00 0.00 C ATOM 330 OG1 THR A 46 4.580 9.112 5.088 1.00 0.00 O ATOM 331 CG2 THR A 46 2.257 8.912 5.075 1.00 0.00 C ATOM 0 H THR A 46 5.388 8.825 2.688 1.00 0.00 H new ATOM 0 HA THR A 46 3.833 6.900 4.132 1.00 0.00 H new ATOM 0 HB THR A 46 3.357 9.828 3.465 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.484 9.927 5.623 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.108 9.859 5.594 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.380 8.689 4.468 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.404 8.117 5.806 1.00 0.00 H new ATOM 332 N THR A 47 2.753 7.787 1.224 1.00 0.00 N ATOM 333 CA THR A 47 1.753 7.491 0.212 1.00 0.00 C ATOM 334 C THR A 47 2.063 6.160 -0.474 1.00 0.00 C ATOM 335 O THR A 47 1.203 5.582 -1.136 1.00 0.00 O ATOM 336 CB THR A 47 1.697 8.675 -0.756 1.00 0.00 C ATOM 337 OG1 THR A 47 1.404 9.793 0.078 1.00 0.00 O ATOM 338 CG2 THR A 47 0.501 8.598 -1.707 1.00 0.00 C ATOM 0 H THR A 47 3.527 8.367 0.902 1.00 0.00 H new ATOM 0 HA THR A 47 0.766 7.367 0.657 1.00 0.00 H new ATOM 0 HB THR A 47 2.620 8.713 -1.335 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.496 9.706 0.435 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.509 9.462 -2.372 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.564 7.684 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.423 8.593 -1.129 1.00 0.00 H new ATOM 339 N LEU A 48 3.299 5.712 -0.294 1.00 0.00 N ATOM 340 CA LEU A 48 3.735 4.460 -0.888 1.00 0.00 C ATOM 341 C LEU A 48 3.802 3.382 0.197 1.00 0.00 C ATOM 342 O LEU A 48 4.383 2.321 -0.014 1.00 0.00 O ATOM 343 CB LEU A 48 5.050 4.655 -1.643 1.00 0.00 C ATOM 344 CG LEU A 48 4.847 5.582 -2.843 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.172 6.214 -3.276 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.159 4.846 -3.994 1.00 0.00 C ATOM 0 H LEU A 48 4.011 6.194 0.255 1.00 0.00 H new ATOM 0 HA LEU A 48 3.015 4.120 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.801 5.075 -0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.428 3.690 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 48 4.186 6.394 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.001 6.869 -4.131 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.585 6.795 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.875 5.429 -3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.027 5.528 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.774 4.002 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.185 4.484 -3.664 1.00 0.00 H new ATOM 347 N VAL A 49 3.200 3.696 1.334 1.00 0.00 N ATOM 348 CA VAL A 49 3.184 2.768 2.453 1.00 0.00 C ATOM 349 C VAL A 49 2.482 1.476 2.029 1.00 0.00 C ATOM 350 O VAL A 49 3.001 0.383 2.246 1.00 0.00 O ATOM 351 CB VAL A 49 2.536 3.428 3.672 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.665 2.430 4.438 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.594 4.048 4.587 1.00 0.00 C ATOM 0 H VAL A 49 2.720 4.579 1.505 1.00 0.00 H new ATOM 0 HA VAL A 49 4.201 2.505 2.745 1.00 0.00 H new ATOM 0 HB VAL A 49 1.890 4.230 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.216 2.925 5.299 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.878 2.057 3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.280 1.596 4.778 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.107 4.510 5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.277 3.272 4.932 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.153 4.804 4.036 1.00 0.00 H new ATOM 354 N PRO A 50 1.281 1.651 1.415 1.00 0.00 N ATOM 355 CA PRO A 50 0.502 0.512 0.957 1.00 0.00 C ATOM 356 C PRO A 50 1.103 -0.090 -0.313 1.00 0.00 C ATOM 357 O PRO A 50 0.886 -1.263 -0.612 1.00 0.00 O ATOM 358 CB PRO A 50 -0.903 1.054 0.751 1.00 0.00 C ATOM 359 CG PRO A 50 -0.757 2.563 0.650 1.00 0.00 C ATOM 360 CD PRO A 50 0.635 2.932 1.139 1.00 0.00 C ATOM 0 HA PRO A 50 0.497 -0.309 1.674 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.351 0.644 -0.154 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.553 0.779 1.582 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.899 2.892 -0.379 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.517 3.061 1.252 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.183 3.498 0.385 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.589 3.554 2.033 1.00 0.00 H new ATOM 361 N ALA A 51 1.849 0.741 -1.028 1.00 0.00 N ATOM 362 CA ALA A 51 2.483 0.307 -2.261 1.00 0.00 C ATOM 363 C ALA A 51 3.627 -0.653 -1.928 1.00 0.00 C ATOM 364 O ALA A 51 3.824 -1.652 -2.619 1.00 0.00 O ATOM 365 CB ALA A 51 2.958 1.528 -3.049 1.00 0.00 C ATOM 0 H ALA A 51 2.028 1.713 -0.776 1.00 0.00 H new ATOM 0 HA ALA A 51 1.773 -0.230 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.434 1.202 -3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.104 2.164 -3.285 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.675 2.090 -2.451 1.00 0.00 H new ATOM 366 N ILE A 52 4.351 -0.318 -0.871 1.00 0.00 N ATOM 367 CA ILE A 52 5.471 -1.137 -0.439 1.00 0.00 C ATOM 368 C ILE A 52 4.939 -2.409 0.226 1.00 0.00 C ATOM 369 O ILE A 52 5.496 -3.490 0.039 1.00 0.00 O ATOM 370 CB ILE A 52 6.415 -0.328 0.451 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.117 0.771 -0.350 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.412 -1.241 1.167 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.583 1.905 0.567 1.00 0.00 C ATOM 0 H ILE A 52 4.184 0.511 -0.300 1.00 0.00 H new ATOM 0 HA ILE A 52 6.068 -1.449 -1.296 1.00 0.00 H new ATOM 0 HB ILE A 52 5.820 0.164 1.220 1.00 0.00 H new ATOM 0 HG12 ILE A 52 7.973 0.351 -0.878 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.438 1.165 -1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.071 -0.640 1.793 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.871 -1.954 1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.005 -1.781 0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.079 2.673 -0.027 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.722 2.339 1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.281 1.512 1.306 1.00 0.00 H new ATOM 374 N ALA A 53 3.869 -2.237 0.987 1.00 0.00 N ATOM 375 CA ALA A 53 3.256 -3.358 1.680 1.00 0.00 C ATOM 376 C ALA A 53 2.742 -4.368 0.654 1.00 0.00 C ATOM 377 O ALA A 53 2.891 -5.575 0.836 1.00 0.00 O ATOM 378 CB ALA A 53 2.146 -2.845 2.600 1.00 0.00 C ATOM 0 H ALA A 53 3.410 -1.339 1.139 1.00 0.00 H new ATOM 0 HA ALA A 53 3.988 -3.868 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.686 -3.686 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.569 -2.154 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.391 -2.329 2.007 1.00 0.00 H new ATOM 379 N PHE A 54 2.146 -3.837 -0.405 1.00 0.00 N ATOM 380 CA PHE A 54 1.609 -4.677 -1.461 1.00 0.00 C ATOM 381 C PHE A 54 2.731 -5.382 -2.225 1.00 0.00 C ATOM 382 O PHE A 54 2.603 -6.551 -2.586 1.00 0.00 O ATOM 383 CB PHE A 54 0.852 -3.757 -2.423 1.00 0.00 C ATOM 384 CG PHE A 54 0.369 -4.452 -3.697 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.773 -5.191 -3.677 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.112 -4.326 -4.901 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.221 -5.837 -4.860 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.682 -4.943 -6.033 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.510 -5.715 -6.013 1.00 0.00 C ATOM 0 H PHE A 54 2.024 -2.835 -0.553 1.00 0.00 H new ATOM 0 HA PHE A 54 0.960 -5.442 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.008 -3.334 -1.904 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.499 -2.924 -2.699 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.339 -5.286 -2.762 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.019 -3.740 -4.917 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.127 -6.425 -4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.247 -4.846 -6.948 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.852 -6.205 -6.913 1.00 0.00 H new ATOM 390 N THR A 55 3.806 -4.641 -2.451 1.00 0.00 N ATOM 391 CA THR A 55 4.950 -5.181 -3.166 1.00 0.00 C ATOM 392 C THR A 55 5.584 -6.325 -2.372 1.00 0.00 C ATOM 393 O THR A 55 5.954 -7.349 -2.943 1.00 0.00 O ATOM 394 CB THR A 55 5.917 -4.029 -3.449 1.00 0.00 C ATOM 395 OG1 THR A 55 5.186 -3.167 -4.318 1.00 0.00 O ATOM 396 CG2 THR A 55 7.120 -4.467 -4.285 1.00 0.00 C ATOM 0 H THR A 55 3.909 -3.671 -2.152 1.00 0.00 H new ATOM 0 HA THR A 55 4.651 -5.616 -4.120 1.00 0.00 H new ATOM 0 HB THR A 55 6.264 -3.607 -2.506 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.737 -2.474 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.774 -3.612 -4.457 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.670 -5.243 -3.753 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.775 -4.858 -5.242 1.00 0.00 H new ATOM 397 N MET A 56 5.690 -6.110 -1.069 1.00 0.00 N ATOM 398 CA MET A 56 6.272 -7.111 -0.191 1.00 0.00 C ATOM 399 C MET A 56 5.398 -8.365 -0.132 1.00 0.00 C ATOM 400 O MET A 56 5.905 -9.485 -0.191 1.00 0.00 O ATOM 401 CB MET A 56 6.427 -6.529 1.215 1.00 0.00 C ATOM 402 CG MET A 56 7.594 -5.541 1.275 1.00 0.00 C ATOM 403 SD MET A 56 9.141 -6.427 1.361 1.00 0.00 S ATOM 404 CE MET A 56 9.238 -6.708 3.121 1.00 0.00 C ATOM 0 H MET A 56 5.383 -5.258 -0.600 1.00 0.00 H new ATOM 0 HA MET A 56 7.248 -7.391 -0.587 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.505 -6.026 1.508 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.591 -7.335 1.930 1.00 0.00 H new ATOM 0 HG2 MET A 56 7.582 -4.898 0.395 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.488 -4.893 2.145 1.00 0.00 H new ATOM 0 HE1 MET A 56 10.152 -7.255 3.352 1.00 0.00 H new ATOM 0 HE2 MET A 56 9.246 -5.751 3.642 1.00 0.00 H new ATOM 0 HE3 MET A 56 8.375 -7.290 3.445 1.00 0.00 H new ATOM 405 N TYR A 57 4.098 -8.135 -0.015 1.00 0.00 N ATOM 406 CA TYR A 57 3.148 -9.233 0.053 1.00 0.00 C ATOM 407 C TYR A 57 3.111 -10.009 -1.264 1.00 0.00 C ATOM 408 O TYR A 57 2.976 -11.231 -1.265 1.00 0.00 O ATOM 409 CB TYR A 57 1.779 -8.590 0.290 1.00 0.00 C ATOM 410 CG TYR A 57 0.617 -9.586 0.297 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.303 -10.319 1.497 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.120 -9.779 -0.830 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.729 -11.203 1.502 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.214 -10.716 -0.823 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.509 -11.408 0.310 1.00 0.00 C ATOM 416 OH TYR A 57 -2.542 -12.293 0.316 1.00 0.00 O ATOM 0 H TYR A 57 3.681 -7.206 0.034 1.00 0.00 H new ATOM 0 HA TYR A 57 3.425 -9.932 0.842 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.797 -8.062 1.243 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.600 -7.844 -0.484 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.888 -10.166 2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 57 0.115 -9.230 -1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -0.964 -11.752 2.402 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.800 -10.869 -1.717 1.00 0.00 H new ATOM 417 N LEU A 58 3.232 -9.267 -2.355 1.00 0.00 N ATOM 418 CA LEU A 58 3.215 -9.870 -3.677 1.00 0.00 C ATOM 419 C LEU A 58 4.463 -10.738 -3.854 1.00 0.00 C ATOM 420 O LEU A 58 4.389 -11.834 -4.405 1.00 0.00 O ATOM 421 CB LEU A 58 3.057 -8.797 -4.755 1.00 0.00 C ATOM 422 CG LEU A 58 2.920 -9.440 -6.136 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.763 -8.818 -6.919 1.00 0.00 C ATOM 424 CD2 LEU A 58 4.240 -9.366 -6.907 1.00 0.00 C ATOM 0 H LEU A 58 3.342 -8.253 -2.350 1.00 0.00 H new ATOM 0 HA LEU A 58 2.351 -10.526 -3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.179 -8.187 -4.543 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.919 -8.130 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 58 2.684 -10.495 -6.000 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.688 -9.294 -7.897 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.832 -8.966 -6.371 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.943 -7.751 -7.047 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.116 -9.830 -7.886 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.529 -8.323 -7.034 1.00 0.00 H new ATOM 0 HD23 LEU A 58 5.016 -9.893 -6.351 1.00 0.00 H new ATOM 425 N SER A 59 5.582 -10.213 -3.375 1.00 0.00 N ATOM 426 CA SER A 59 6.845 -10.925 -3.473 1.00 0.00 C ATOM 427 C SER A 59 6.811 -12.173 -2.589 1.00 0.00 C ATOM 428 O SER A 59 7.410 -13.193 -2.925 1.00 0.00 O ATOM 429 CB SER A 59 8.017 -10.025 -3.076 1.00 0.00 C ATOM 430 OG SER A 59 9.268 -10.699 -3.185 1.00 0.00 O ATOM 0 H SER A 59 5.640 -9.303 -2.918 1.00 0.00 H new ATOM 0 HA SER A 59 6.989 -11.226 -4.511 1.00 0.00 H new ATOM 0 HB2 SER A 59 8.026 -9.139 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.879 -9.681 -2.051 1.00 0.00 H new ATOM 0 HG SER A 59 9.991 -10.091 -2.924 1.00 0.00 H new ATOM 431 N MET A 60 6.104 -12.052 -1.474 1.00 0.00 N ATOM 432 CA MET A 60 5.985 -13.158 -0.541 1.00 0.00 C ATOM 433 C MET A 60 5.140 -14.288 -1.132 1.00 0.00 C ATOM 434 O MET A 60 5.551 -15.447 -1.118 1.00 0.00 O ATOM 435 CB MET A 60 5.339 -12.664 0.756 1.00 0.00 C ATOM 436 CG MET A 60 5.249 -13.789 1.789 1.00 0.00 C ATOM 437 SD MET A 60 4.607 -13.157 3.329 1.00 0.00 S ATOM 438 CE MET A 60 6.117 -12.566 4.075 1.00 0.00 C ATOM 0 H MET A 60 5.608 -11.205 -1.197 1.00 0.00 H new ATOM 0 HA MET A 60 6.984 -13.545 -0.338 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.921 -11.837 1.164 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.341 -12.279 0.545 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.604 -14.585 1.416 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.235 -14.226 1.949 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.896 -12.136 5.052 1.00 0.00 H new ATOM 0 HE2 MET A 60 6.814 -13.396 4.193 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.565 -11.805 3.436 1.00 0.00 H new