USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=6 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 Set 1.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -177:sc= -0.162 (180deg=-0.183) 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 55 THR OG1 : rot 100:sc= 1.26 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot -134:sc= 0.379 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 8 -5.653 -21.544 3.096 1.00 0.00 N ATOM 46 CA PRO A 8 -6.336 -20.351 3.568 1.00 0.00 C ATOM 47 C PRO A 8 -5.336 -19.236 3.881 1.00 0.00 C ATOM 48 O PRO A 8 -5.700 -18.060 3.910 1.00 0.00 O ATOM 49 CB PRO A 8 -7.121 -20.803 4.788 1.00 0.00 C ATOM 50 CG PRO A 8 -6.409 -22.043 5.305 1.00 0.00 C ATOM 51 CD PRO A 8 -5.577 -22.613 4.167 1.00 0.00 C ATOM 0 HA PRO A 8 -7.002 -19.923 2.819 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.146 -20.022 5.548 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.155 -21.027 4.526 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.773 -21.792 6.154 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.132 -22.780 5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.548 -22.797 4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.979 -23.563 3.814 1.00 0.00 H new ATOM 52 N GLU A 9 -4.096 -19.642 4.108 1.00 0.00 N ATOM 53 CA GLU A 9 -3.041 -18.692 4.418 1.00 0.00 C ATOM 54 C GLU A 9 -2.672 -17.884 3.172 1.00 0.00 C ATOM 55 O GLU A 9 -2.315 -16.712 3.273 1.00 0.00 O ATOM 56 CB GLU A 9 -1.815 -19.402 4.995 1.00 0.00 C ATOM 57 CG GLU A 9 -2.133 -20.028 6.355 1.00 0.00 C ATOM 58 CD GLU A 9 -0.915 -20.762 6.919 1.00 0.00 C ATOM 59 OE1 GLU A 9 -0.044 -20.134 7.540 1.00 0.00 O ATOM 60 OE2 GLU A 9 -0.798 -21.985 6.755 1.00 0.00 O ATOM 0 H GLU A 9 -3.798 -20.617 4.083 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.411 -18.003 5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.480 -20.176 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.995 -18.692 5.100 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.449 -19.252 7.052 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.966 -20.723 6.253 1.00 0.00 H new ATOM 61 N TRP A 10 -2.772 -18.543 2.028 1.00 0.00 N ATOM 62 CA TRP A 10 -2.453 -17.901 0.764 1.00 0.00 C ATOM 63 C TRP A 10 -3.565 -16.897 0.450 1.00 0.00 C ATOM 64 O TRP A 10 -3.304 -15.831 -0.108 1.00 0.00 O ATOM 65 CB TRP A 10 -2.253 -18.937 -0.343 1.00 0.00 C ATOM 66 CG TRP A 10 -1.751 -18.348 -1.663 1.00 0.00 C ATOM 67 CD1 TRP A 10 -0.490 -18.281 -2.110 1.00 0.00 C ATOM 68 CD2 TRP A 10 -2.512 -17.745 -2.701 1.00 0.00 C ATOM 69 NE1 TRP A 10 -0.423 -17.679 -3.350 1.00 0.00 N ATOM 70 CE2 TRP A 10 -1.720 -17.341 -3.718 1.00 0.00 C ATOM 71 CE3 TRP A 10 -3.907 -17.545 -2.761 1.00 0.00 C ATOM 72 CZ2 TRP A 10 -2.179 -16.712 -4.881 1.00 0.00 C ATOM 73 CZ3 TRP A 10 -4.365 -16.917 -3.925 1.00 0.00 C ATOM 74 CH2 TRP A 10 -3.549 -16.501 -4.972 1.00 0.00 C ATOM 0 H TRP A 10 -3.070 -19.515 1.949 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.507 -17.363 0.833 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.543 -19.689 0.001 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.198 -19.450 -0.522 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.367 -18.652 -1.568 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.422 -17.513 -3.896 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.572 -17.853 -1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.504 -16.407 -5.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.427 -16.743 -4.017 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.974 -16.022 -5.842 1.00 0.00 H new ATOM 75 N ILE A 11 -4.779 -17.272 0.824 1.00 0.00 N ATOM 76 CA ILE A 11 -5.931 -16.418 0.589 1.00 0.00 C ATOM 77 C ILE A 11 -5.855 -15.201 1.513 1.00 0.00 C ATOM 78 O ILE A 11 -6.204 -14.091 1.115 1.00 0.00 O ATOM 79 CB ILE A 11 -7.228 -17.217 0.730 1.00 0.00 C ATOM 80 CG1 ILE A 11 -7.357 -18.255 -0.387 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.441 -16.287 0.791 1.00 0.00 C ATOM 82 CD1 ILE A 11 -7.894 -17.617 -1.670 1.00 0.00 C ATOM 0 H ILE A 11 -4.990 -18.155 1.288 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.925 -16.043 -0.434 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.192 -17.762 1.673 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.385 -18.708 -0.581 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.024 -19.056 -0.068 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.350 -16.880 0.891 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.346 -15.621 1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.493 -15.696 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.976 -18.377 -2.447 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.877 -17.186 -1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.212 -16.833 -1.999 1.00 0.00 H new ATOM 83 N TRP A 12 -5.399 -15.451 2.732 1.00 0.00 N ATOM 84 CA TRP A 12 -5.274 -14.391 3.717 1.00 0.00 C ATOM 85 C TRP A 12 -4.160 -13.448 3.256 1.00 0.00 C ATOM 86 O TRP A 12 -4.255 -12.235 3.436 1.00 0.00 O ATOM 87 CB TRP A 12 -5.031 -14.965 5.114 1.00 0.00 C ATOM 88 CG TRP A 12 -4.782 -13.905 6.188 1.00 0.00 C ATOM 89 CD1 TRP A 12 -3.626 -13.604 6.798 1.00 0.00 C ATOM 90 CD2 TRP A 12 -5.719 -13.011 6.774 1.00 0.00 C ATOM 91 NE1 TRP A 12 -3.789 -12.586 7.716 1.00 0.00 N ATOM 92 CE2 TRP A 12 -5.129 -12.216 7.692 1.00 0.00 C ATOM 93 CE3 TRP A 12 -7.096 -12.887 6.504 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -5.792 -11.233 8.436 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -7.760 -11.905 7.247 1.00 0.00 C ATOM 96 CH2 TRP A 12 -7.152 -11.087 8.192 1.00 0.00 C ATOM 0 H TRP A 12 -5.112 -16.373 3.060 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.202 -13.824 3.794 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.893 -15.565 5.404 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.173 -15.637 5.075 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -2.686 -14.096 6.596 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.061 -12.180 8.304 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.602 -13.505 5.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -5.275 -10.621 9.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.818 -11.773 7.074 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.729 -10.348 8.729 1.00 0.00 H new ATOM 97 N LEU A 13 -3.130 -14.041 2.672 1.00 0.00 N ATOM 98 CA LEU A 13 -1.999 -13.270 2.185 1.00 0.00 C ATOM 99 C LEU A 13 -2.452 -12.392 1.017 1.00 0.00 C ATOM 100 O LEU A 13 -2.094 -11.217 0.943 1.00 0.00 O ATOM 101 CB LEU A 13 -0.827 -14.193 1.842 1.00 0.00 C ATOM 102 CG LEU A 13 0.390 -13.375 1.409 1.00 0.00 C ATOM 103 CD1 LEU A 13 1.658 -13.864 2.113 1.00 0.00 C ATOM 104 CD2 LEU A 13 0.541 -13.378 -0.114 1.00 0.00 C ATOM 0 H LEU A 13 -3.055 -15.048 2.525 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.630 -12.602 2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.572 -14.804 2.708 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.116 -14.876 1.043 1.00 0.00 H new ATOM 0 HG LEU A 13 0.232 -12.340 1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.509 -13.266 1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.536 -13.765 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.833 -14.910 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.414 -12.789 -0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.666 -14.402 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.350 -12.945 -0.569 1.00 0.00 H new ATOM 105 N ALA A 14 -3.232 -12.995 0.132 1.00 0.00 N ATOM 106 CA ALA A 14 -3.738 -12.284 -1.029 1.00 0.00 C ATOM 107 C ALA A 14 -4.659 -11.152 -0.567 1.00 0.00 C ATOM 108 O ALA A 14 -4.657 -10.069 -1.147 1.00 0.00 O ATOM 109 CB ALA A 14 -4.445 -13.267 -1.963 1.00 0.00 C ATOM 0 H ALA A 14 -3.526 -13.970 0.196 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.919 -11.834 -1.590 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.824 -12.733 -2.834 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.740 -14.033 -2.286 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.275 -13.737 -1.436 1.00 0.00 H new ATOM 110 N LEU A 15 -5.428 -11.447 0.474 1.00 0.00 N ATOM 111 CA LEU A 15 -6.353 -10.469 1.018 1.00 0.00 C ATOM 112 C LEU A 15 -5.563 -9.301 1.613 1.00 0.00 C ATOM 113 O LEU A 15 -5.949 -8.144 1.461 1.00 0.00 O ATOM 114 CB LEU A 15 -7.308 -11.132 2.013 1.00 0.00 C ATOM 115 CG LEU A 15 -8.340 -10.122 2.520 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.751 -10.712 2.478 1.00 0.00 C ATOM 117 CD2 LEU A 15 -7.971 -9.616 3.915 1.00 0.00 C ATOM 0 H LEU A 15 -5.428 -12.348 0.953 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.983 -10.060 0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.815 -11.971 1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.744 -11.537 2.853 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.332 -9.260 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -10.465 -9.974 2.843 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -10.002 -10.983 1.452 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.793 -11.600 3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.720 -8.900 4.252 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.934 -10.456 4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.995 -9.131 3.880 1.00 0.00 H new ATOM 118 N GLY A 16 -4.470 -9.646 2.278 1.00 0.00 N ATOM 119 CA GLY A 16 -3.622 -8.641 2.896 1.00 0.00 C ATOM 120 C GLY A 16 -2.963 -7.753 1.838 1.00 0.00 C ATOM 121 O GLY A 16 -2.860 -6.542 2.017 1.00 0.00 O ATOM 0 H GLY A 16 -4.152 -10.607 2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.215 -8.027 3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.854 -9.128 3.497 1.00 0.00 H new ATOM 122 N THR A 17 -2.535 -8.392 0.759 1.00 0.00 N ATOM 123 CA THR A 17 -1.889 -7.676 -0.328 1.00 0.00 C ATOM 124 C THR A 17 -2.893 -6.766 -1.037 1.00 0.00 C ATOM 125 O THR A 17 -2.540 -5.676 -1.487 1.00 0.00 O ATOM 126 CB THR A 17 -1.243 -8.708 -1.255 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.410 -9.477 -0.392 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.267 -8.072 -2.246 1.00 0.00 C ATOM 0 H THR A 17 -2.623 -9.398 0.614 1.00 0.00 H new ATOM 0 HA THR A 17 -1.105 -7.016 0.043 1.00 0.00 H new ATOM 0 HB THR A 17 -2.020 -9.242 -1.802 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.164 -8.847 -2.880 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.797 -7.349 -2.866 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.529 -7.567 -1.699 1.00 0.00 H new ATOM 129 N ALA A 18 -4.126 -7.245 -1.116 1.00 0.00 N ATOM 130 CA ALA A 18 -5.184 -6.488 -1.763 1.00 0.00 C ATOM 131 C ALA A 18 -5.593 -5.320 -0.862 1.00 0.00 C ATOM 132 O ALA A 18 -5.930 -4.243 -1.352 1.00 0.00 O ATOM 133 CB ALA A 18 -6.357 -7.418 -2.079 1.00 0.00 C ATOM 0 H ALA A 18 -4.416 -8.149 -0.742 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.835 -6.070 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.151 -6.850 -2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.021 -8.214 -2.744 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.736 -7.853 -1.154 1.00 0.00 H new ATOM 134 N LEU A 19 -5.550 -5.573 0.437 1.00 0.00 N ATOM 135 CA LEU A 19 -5.912 -4.555 1.410 1.00 0.00 C ATOM 136 C LEU A 19 -4.891 -3.417 1.355 1.00 0.00 C ATOM 137 O LEU A 19 -5.261 -2.253 1.205 1.00 0.00 O ATOM 138 CB LEU A 19 -6.067 -5.175 2.800 1.00 0.00 C ATOM 139 CG LEU A 19 -6.385 -4.094 3.836 1.00 0.00 C ATOM 140 CD1 LEU A 19 -7.764 -3.483 3.584 1.00 0.00 C ATOM 141 CD2 LEU A 19 -6.250 -4.642 5.258 1.00 0.00 C ATOM 0 H LEU A 19 -5.270 -6.468 0.839 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.883 -4.124 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.863 -5.919 2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.150 -5.695 3.077 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.654 -3.292 3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.965 -2.718 4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.787 -3.033 2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.524 -4.262 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.481 -3.854 5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.943 -5.472 5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.230 -4.990 5.418 1.00 0.00 H new ATOM 142 N MET A 20 -3.627 -3.793 1.479 1.00 0.00 N ATOM 143 CA MET A 20 -2.549 -2.817 1.445 1.00 0.00 C ATOM 144 C MET A 20 -2.476 -2.130 0.081 1.00 0.00 C ATOM 145 O MET A 20 -2.208 -0.931 0.000 1.00 0.00 O ATOM 146 CB MET A 20 -1.220 -3.516 1.738 1.00 0.00 C ATOM 147 CG MET A 20 -1.106 -3.882 3.218 1.00 0.00 C ATOM 148 SD MET A 20 0.517 -4.540 3.563 1.00 0.00 S ATOM 149 CE MET A 20 0.262 -6.248 3.111 1.00 0.00 C ATOM 0 H MET A 20 -3.324 -4.759 1.603 1.00 0.00 H new ATOM 0 HA MET A 20 -2.745 -2.058 2.202 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.137 -4.417 1.130 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.393 -2.864 1.456 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.288 -3.001 3.834 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.868 -4.617 3.479 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.168 -6.818 3.317 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.564 -6.658 3.691 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.026 -6.312 2.049 1.00 0.00 H new ATOM 150 N GLY A 21 -2.718 -2.916 -0.957 1.00 0.00 N ATOM 151 CA GLY A 21 -2.682 -2.397 -2.314 1.00 0.00 C ATOM 152 C GLY A 21 -3.772 -1.346 -2.527 1.00 0.00 C ATOM 153 O GLY A 21 -3.534 -0.320 -3.162 1.00 0.00 O ATOM 0 H GLY A 21 -2.940 -3.909 -0.886 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.704 -1.958 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.816 -3.214 -3.023 1.00 0.00 H new ATOM 154 N LEU A 22 -4.947 -1.639 -1.986 1.00 0.00 N ATOM 155 CA LEU A 22 -6.075 -0.732 -2.111 1.00 0.00 C ATOM 156 C LEU A 22 -5.790 0.541 -1.311 1.00 0.00 C ATOM 157 O LEU A 22 -6.120 1.641 -1.751 1.00 0.00 O ATOM 158 CB LEU A 22 -7.373 -1.434 -1.707 1.00 0.00 C ATOM 159 CG LEU A 22 -8.549 -0.457 -1.760 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.797 0.024 -3.190 1.00 0.00 C ATOM 161 CD2 LEU A 22 -9.803 -1.073 -1.135 1.00 0.00 C ATOM 0 H LEU A 22 -5.141 -2.491 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.211 -0.433 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.561 -2.275 -2.374 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.275 -1.841 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.292 0.420 -1.166 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.638 0.717 -3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.906 0.529 -3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.024 -0.831 -3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.624 -0.358 -1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.075 -1.977 -1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.604 -1.324 -0.093 1.00 0.00 H new ATOM 162 N GLY A 23 -5.183 0.348 -0.150 1.00 0.00 N ATOM 163 CA GLY A 23 -4.851 1.467 0.716 1.00 0.00 C ATOM 164 C GLY A 23 -3.854 2.408 0.037 1.00 0.00 C ATOM 165 O GLY A 23 -3.999 3.628 0.107 1.00 0.00 O ATOM 0 H GLY A 23 -4.912 -0.566 0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.758 2.015 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.429 1.096 1.650 1.00 0.00 H new ATOM 166 N THR A 24 -2.864 1.806 -0.606 1.00 0.00 N ATOM 167 CA THR A 24 -1.844 2.575 -1.298 1.00 0.00 C ATOM 168 C THR A 24 -2.446 3.293 -2.508 1.00 0.00 C ATOM 169 O THR A 24 -2.090 4.435 -2.795 1.00 0.00 O ATOM 170 CB THR A 24 -0.701 1.625 -1.662 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.324 1.043 -0.417 1.00 0.00 O ATOM 172 CG2 THR A 24 0.555 2.369 -2.122 1.00 0.00 C ATOM 0 H THR A 24 -2.747 0.794 -0.662 1.00 0.00 H new ATOM 0 HA THR A 24 -1.441 3.362 -0.660 1.00 0.00 H new ATOM 0 HB THR A 24 -1.029 0.947 -2.449 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.335 1.649 -2.368 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.322 2.966 -3.003 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.904 3.023 -1.323 1.00 0.00 H new ATOM 173 N LEU A 25 -3.346 2.595 -3.183 1.00 0.00 N ATOM 174 CA LEU A 25 -4.000 3.152 -4.355 1.00 0.00 C ATOM 175 C LEU A 25 -4.824 4.373 -3.941 1.00 0.00 C ATOM 176 O LEU A 25 -4.774 5.411 -4.600 1.00 0.00 O ATOM 177 CB LEU A 25 -4.815 2.076 -5.075 1.00 0.00 C ATOM 178 CG LEU A 25 -5.427 2.637 -6.360 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.385 2.709 -7.478 1.00 0.00 C ATOM 180 CD2 LEU A 25 -6.663 1.837 -6.775 1.00 0.00 C ATOM 0 H LEU A 25 -3.638 1.648 -2.941 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.260 3.496 -5.078 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.176 1.225 -5.311 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.605 1.710 -4.419 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.758 3.657 -6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.846 3.111 -8.380 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.565 3.357 -7.170 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.000 1.710 -7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.078 2.257 -7.691 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.383 0.798 -6.947 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.410 1.885 -5.983 1.00 0.00 H new ATOM 181 N TYR A 26 -5.563 4.209 -2.854 1.00 0.00 N ATOM 182 CA TYR A 26 -6.395 5.285 -2.346 1.00 0.00 C ATOM 183 C TYR A 26 -5.542 6.472 -1.894 1.00 0.00 C ATOM 184 O TYR A 26 -5.924 7.625 -2.088 1.00 0.00 O ATOM 185 CB TYR A 26 -7.132 4.712 -1.134 1.00 0.00 C ATOM 186 CG TYR A 26 -8.052 5.713 -0.433 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.210 6.229 -1.116 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.776 6.118 0.836 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.027 7.118 -0.494 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.641 7.060 1.495 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.734 7.547 0.849 1.00 0.00 C ATOM 192 OH TYR A 26 -10.553 8.438 1.472 1.00 0.00 O ATOM 0 H TYR A 26 -5.603 3.346 -2.311 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.075 5.641 -3.120 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.723 3.854 -1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.398 4.344 -0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.429 5.909 -2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.907 5.732 1.349 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -10.896 7.503 -1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.422 7.380 2.503 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.213 8.620 2.373 1.00 0.00 H new ATOM 193 N PHE A 27 -4.403 6.149 -1.300 1.00 0.00 N ATOM 194 CA PHE A 27 -3.492 7.174 -0.819 1.00 0.00 C ATOM 195 C PHE A 27 -2.927 7.993 -1.980 1.00 0.00 C ATOM 196 O PHE A 27 -2.758 9.207 -1.865 1.00 0.00 O ATOM 197 CB PHE A 27 -2.343 6.454 -0.111 1.00 0.00 C ATOM 198 CG PHE A 27 -1.261 7.392 0.429 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.470 8.075 1.587 1.00 0.00 C ATOM 200 CD2 PHE A 27 -0.040 7.550 -0.278 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.465 8.945 2.088 1.00 0.00 C ATOM 202 CE2 PHE A 27 0.921 8.383 0.202 1.00 0.00 C ATOM 203 CZ PHE A 27 0.705 9.096 1.411 1.00 0.00 C ATOM 0 H PHE A 27 -4.090 5.191 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.018 7.856 -0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.748 5.869 0.715 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.886 5.750 -0.806 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.399 7.956 2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.125 7.008 -1.198 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.630 9.487 3.007 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.849 8.503 -0.336 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.469 9.757 1.792 1.00 0.00 H new ATOM 204 N LEU A 28 -2.650 7.298 -3.074 1.00 0.00 N ATOM 205 CA LEU A 28 -2.107 7.947 -4.256 1.00 0.00 C ATOM 206 C LEU A 28 -3.169 8.865 -4.862 1.00 0.00 C ATOM 207 O LEU A 28 -2.872 9.997 -5.244 1.00 0.00 O ATOM 208 CB LEU A 28 -1.564 6.906 -5.237 1.00 0.00 C ATOM 209 CG LEU A 28 -0.273 6.285 -4.698 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.034 4.902 -5.308 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.918 7.222 -4.915 1.00 0.00 C ATOM 0 H LEU A 28 -2.791 6.292 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.257 8.575 -3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.309 6.127 -5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.374 7.373 -6.204 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.382 6.148 -3.622 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.889 4.483 -4.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.868 4.246 -5.059 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.047 4.991 -6.391 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.823 6.757 -4.523 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.041 7.413 -5.981 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.740 8.163 -4.395 1.00 0.00 H new ATOM 212 N VAL A 29 -4.386 8.345 -4.932 1.00 0.00 N ATOM 213 CA VAL A 29 -5.494 9.104 -5.485 1.00 0.00 C ATOM 214 C VAL A 29 -5.763 10.324 -4.599 1.00 0.00 C ATOM 215 O VAL A 29 -6.129 11.388 -5.096 1.00 0.00 O ATOM 216 CB VAL A 29 -6.718 8.201 -5.648 1.00 0.00 C ATOM 217 CG1 VAL A 29 -7.982 9.029 -5.890 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.504 7.185 -6.771 1.00 0.00 C ATOM 0 H VAL A 29 -4.629 7.407 -4.615 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.246 9.473 -6.480 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.853 7.648 -4.718 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.837 8.363 -6.002 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.149 9.694 -5.043 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.861 9.621 -6.797 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.389 6.556 -6.866 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.331 7.711 -7.710 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.640 6.563 -6.539 1.00 0.00 H new ATOM 219 N LYS A 30 -5.575 10.126 -3.303 1.00 0.00 N ATOM 220 CA LYS A 30 -5.794 11.195 -2.343 1.00 0.00 C ATOM 221 C LYS A 30 -4.748 12.289 -2.558 1.00 0.00 C ATOM 222 O LYS A 30 -5.066 13.477 -2.511 1.00 0.00 O ATOM 223 CB LYS A 30 -5.817 10.639 -0.917 1.00 0.00 C ATOM 224 CG LYS A 30 -6.276 11.705 0.080 1.00 0.00 C ATOM 225 CD LYS A 30 -5.779 11.386 1.491 1.00 0.00 C ATOM 226 CE LYS A 30 -6.533 10.192 2.080 1.00 0.00 C ATOM 227 NZ LYS A 30 -7.850 10.617 2.603 1.00 0.00 N ATOM 0 H LYS A 30 -5.273 9.241 -2.895 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.771 11.652 -2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.485 9.779 -0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.823 10.285 -0.645 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.903 12.681 -0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.364 11.765 0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.711 11.169 1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.911 12.257 2.133 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.669 9.427 1.315 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.945 9.742 2.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.348 9.794 2.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.714 11.331 3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.415 11.025 1.831 1.00 0.00 H new ATOM 228 N GLY A 31 -3.518 11.852 -2.788 1.00 0.00 N ATOM 229 CA GLY A 31 -2.422 12.779 -3.012 1.00 0.00 C ATOM 230 C GLY A 31 -2.635 13.579 -4.298 1.00 0.00 C ATOM 231 O GLY A 31 -2.390 14.784 -4.331 1.00 0.00 O ATOM 0 H GLY A 31 -3.256 10.867 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.338 13.460 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.483 12.229 -3.073 1.00 0.00 H new ATOM 232 N MET A 32 -3.086 12.877 -5.327 1.00 0.00 N ATOM 233 CA MET A 32 -3.333 13.507 -6.612 1.00 0.00 C ATOM 234 C MET A 32 -4.549 14.432 -6.545 1.00 0.00 C ATOM 235 O MET A 32 -4.592 15.458 -7.223 1.00 0.00 O ATOM 236 CB MET A 32 -3.570 12.428 -7.673 1.00 0.00 C ATOM 237 CG MET A 32 -2.291 11.630 -7.938 1.00 0.00 C ATOM 238 SD MET A 32 -1.803 11.810 -9.645 1.00 0.00 S ATOM 239 CE MET A 32 -1.080 13.442 -9.591 1.00 0.00 C ATOM 0 H MET A 32 -3.287 11.877 -5.297 1.00 0.00 H new ATOM 0 HA MET A 32 -2.460 14.104 -6.876 1.00 0.00 H new ATOM 0 HB2 MET A 32 -4.361 11.755 -7.342 1.00 0.00 H new ATOM 0 HB3 MET A 32 -3.912 12.892 -8.598 1.00 0.00 H new ATOM 0 HG2 MET A 32 -1.492 11.980 -7.284 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.455 10.577 -7.707 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.721 13.714 -10.584 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.831 14.162 -9.267 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.246 13.447 -8.889 1.00 0.00 H new ATOM 312 N ALA A 44 5.027 11.434 0.391 1.00 0.00 N ATOM 313 CA ALA A 44 5.407 10.515 -0.667 1.00 0.00 C ATOM 314 C ALA A 44 5.735 9.151 -0.061 1.00 0.00 C ATOM 315 O ALA A 44 5.290 8.120 -0.565 1.00 0.00 O ATOM 316 CB ALA A 44 6.583 11.100 -1.454 1.00 0.00 C ATOM 0 HA ALA A 44 4.582 10.375 -1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.868 10.410 -2.248 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.290 12.055 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.429 11.252 -0.784 1.00 0.00 H new ATOM 317 N ILE A 45 6.510 9.185 1.014 1.00 0.00 N ATOM 318 CA ILE A 45 6.901 7.964 1.696 1.00 0.00 C ATOM 319 C ILE A 45 5.655 7.274 2.253 1.00 0.00 C ATOM 320 O ILE A 45 5.564 6.047 2.240 1.00 0.00 O ATOM 321 CB ILE A 45 7.968 8.259 2.753 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.296 8.649 2.102 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.124 7.080 3.715 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.170 9.447 3.071 1.00 0.00 C ATOM 0 H ILE A 45 6.878 10.041 1.429 1.00 0.00 H new ATOM 0 HA ILE A 45 7.364 7.268 0.996 1.00 0.00 H new ATOM 0 HB ILE A 45 7.638 9.115 3.342 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.826 7.751 1.784 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.106 9.241 1.207 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.888 7.314 4.457 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.175 6.893 4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.420 6.192 3.157 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.108 9.711 2.582 1.00 0.00 H new ATOM 0 HD12 ILE A 45 9.647 10.356 3.368 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.379 8.843 3.954 1.00 0.00 H new ATOM 325 N THR A 46 4.729 8.092 2.729 1.00 0.00 N ATOM 326 CA THR A 46 3.491 7.575 3.289 1.00 0.00 C ATOM 327 C THR A 46 2.608 6.991 2.185 1.00 0.00 C ATOM 328 O THR A 46 1.732 6.172 2.457 1.00 0.00 O ATOM 329 CB THR A 46 2.819 8.705 4.072 1.00 0.00 C ATOM 330 OG1 THR A 46 3.766 9.037 5.085 1.00 0.00 O ATOM 331 CG2 THR A 46 1.591 8.229 4.851 1.00 0.00 C ATOM 0 H THR A 46 4.810 9.109 2.739 1.00 0.00 H new ATOM 0 HA THR A 46 3.682 6.752 3.977 1.00 0.00 H new ATOM 0 HB THR A 46 2.527 9.499 3.384 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.411 9.764 5.639 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.153 9.070 5.388 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.857 7.819 4.158 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.888 7.459 5.563 1.00 0.00 H new ATOM 332 N THR A 47 2.870 7.436 0.965 1.00 0.00 N ATOM 333 CA THR A 47 2.110 6.967 -0.180 1.00 0.00 C ATOM 334 C THR A 47 2.790 5.750 -0.811 1.00 0.00 C ATOM 335 O THR A 47 2.172 5.020 -1.585 1.00 0.00 O ATOM 336 CB THR A 47 1.942 8.139 -1.148 1.00 0.00 C ATOM 337 OG1 THR A 47 1.265 9.129 -0.378 1.00 0.00 O ATOM 338 CG2 THR A 47 0.970 7.825 -2.288 1.00 0.00 C ATOM 0 H THR A 47 3.598 8.116 0.745 1.00 0.00 H new ATOM 0 HA THR A 47 1.118 6.627 0.117 1.00 0.00 H new ATOM 0 HB THR A 47 2.913 8.408 -1.564 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.888 8.691 -2.945 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.340 6.972 -2.857 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.011 7.589 -1.875 1.00 0.00 H new ATOM 339 N LEU A 48 4.054 5.573 -0.457 1.00 0.00 N ATOM 340 CA LEU A 48 4.827 4.457 -0.979 1.00 0.00 C ATOM 341 C LEU A 48 4.919 3.359 0.084 1.00 0.00 C ATOM 342 O LEU A 48 5.464 2.288 -0.168 1.00 0.00 O ATOM 343 CB LEU A 48 6.188 4.938 -1.484 1.00 0.00 C ATOM 344 CG LEU A 48 6.127 5.244 -2.982 1.00 0.00 C ATOM 345 CD1 LEU A 48 6.030 3.953 -3.802 1.00 0.00 C ATOM 346 CD2 LEU A 48 4.986 6.211 -3.301 1.00 0.00 C ATOM 0 H LEU A 48 4.562 6.182 0.184 1.00 0.00 H new ATOM 0 HA LEU A 48 4.326 4.021 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.491 5.831 -0.937 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.943 4.176 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 48 7.056 5.739 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.988 4.198 -4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.904 3.332 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.129 3.409 -3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.967 6.410 -4.372 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.038 5.768 -2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.139 7.145 -2.761 1.00 0.00 H new ATOM 347 N VAL A 49 4.374 3.670 1.251 1.00 0.00 N ATOM 348 CA VAL A 49 4.387 2.727 2.356 1.00 0.00 C ATOM 349 C VAL A 49 3.548 1.500 1.985 1.00 0.00 C ATOM 350 O VAL A 49 4.001 0.364 2.134 1.00 0.00 O ATOM 351 CB VAL A 49 3.908 3.411 3.638 1.00 0.00 C ATOM 352 CG1 VAL A 49 2.993 2.486 4.445 1.00 0.00 C ATOM 353 CG2 VAL A 49 5.092 3.884 4.481 1.00 0.00 C ATOM 0 H VAL A 49 3.921 4.561 1.455 1.00 0.00 H new ATOM 0 HA VAL A 49 5.403 2.382 2.549 1.00 0.00 H new ATOM 0 HB VAL A 49 3.328 4.289 3.353 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.667 2.997 5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.123 2.221 3.845 1.00 0.00 H new ATOM 0 HG13 VAL A 49 3.537 1.581 4.715 1.00 0.00 H new ATOM 0 HG21 VAL A 49 4.724 4.367 5.386 1.00 0.00 H new ATOM 0 HG22 VAL A 49 5.711 3.028 4.752 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.687 4.595 3.907 1.00 0.00 H new ATOM 354 N PRO A 50 2.310 1.779 1.493 1.00 0.00 N ATOM 355 CA PRO A 50 1.404 0.714 1.100 1.00 0.00 C ATOM 356 C PRO A 50 1.831 0.096 -0.234 1.00 0.00 C ATOM 357 O PRO A 50 1.411 -1.008 -0.572 1.00 0.00 O ATOM 358 CB PRO A 50 0.033 1.366 1.040 1.00 0.00 C ATOM 359 CG PRO A 50 0.286 2.862 0.948 1.00 0.00 C ATOM 360 CD PRO A 50 1.744 3.110 1.303 1.00 0.00 C ATOM 0 HA PRO A 50 1.404 -0.119 1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.531 1.012 0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.554 1.123 1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 50 0.071 3.225 -0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -0.370 3.403 1.630 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.259 3.650 0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.835 3.712 2.207 1.00 0.00 H new ATOM 361 N ALA A 51 2.660 0.839 -0.956 1.00 0.00 N ATOM 362 CA ALA A 51 3.149 0.379 -2.244 1.00 0.00 C ATOM 363 C ALA A 51 4.172 -0.733 -2.026 1.00 0.00 C ATOM 364 O ALA A 51 4.120 -1.769 -2.689 1.00 0.00 O ATOM 365 CB ALA A 51 3.725 1.561 -3.022 1.00 0.00 C ATOM 0 H ALA A 51 3.004 1.756 -0.672 1.00 0.00 H new ATOM 0 HA ALA A 51 2.336 -0.035 -2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.092 1.216 -3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.947 2.309 -3.175 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.547 2.002 -2.458 1.00 0.00 H new ATOM 366 N ILE A 52 5.084 -0.484 -1.096 1.00 0.00 N ATOM 367 CA ILE A 52 6.122 -1.451 -0.785 1.00 0.00 C ATOM 368 C ILE A 52 5.503 -2.631 -0.032 1.00 0.00 C ATOM 369 O ILE A 52 5.903 -3.778 -0.226 1.00 0.00 O ATOM 370 CB ILE A 52 7.274 -0.783 -0.038 1.00 0.00 C ATOM 371 CG1 ILE A 52 8.363 -0.324 -1.009 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.829 -1.698 1.055 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.853 0.799 -1.915 1.00 0.00 C ATOM 0 H ILE A 52 5.125 0.375 -0.548 1.00 0.00 H new ATOM 0 HA ILE A 52 6.558 -1.848 -1.702 1.00 0.00 H new ATOM 0 HB ILE A 52 6.886 0.107 0.458 1.00 0.00 H new ATOM 0 HG12 ILE A 52 9.232 0.022 -0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 52 8.691 -1.167 -1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.648 -1.195 1.569 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.040 -1.931 1.770 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.195 -2.621 0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.647 1.107 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.999 0.442 -2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.549 1.649 -1.305 1.00 0.00 H new ATOM 374 N ALA A 53 4.536 -2.308 0.817 1.00 0.00 N ATOM 375 CA ALA A 53 3.859 -3.325 1.603 1.00 0.00 C ATOM 376 C ALA A 53 3.146 -4.297 0.664 1.00 0.00 C ATOM 377 O ALA A 53 3.212 -5.510 0.853 1.00 0.00 O ATOM 378 CB ALA A 53 2.899 -2.653 2.588 1.00 0.00 C ATOM 0 H ALA A 53 4.206 -1.356 0.977 1.00 0.00 H new ATOM 0 HA ALA A 53 4.577 -3.900 2.188 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.391 -3.415 3.178 1.00 0.00 H new ATOM 0 HB2 ALA A 53 3.460 -1.995 3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.162 -2.069 2.037 1.00 0.00 H new ATOM 379 N PHE A 54 2.476 -3.728 -0.329 1.00 0.00 N ATOM 380 CA PHE A 54 1.750 -4.530 -1.299 1.00 0.00 C ATOM 381 C PHE A 54 2.711 -5.359 -2.154 1.00 0.00 C ATOM 382 O PHE A 54 2.430 -6.516 -2.469 1.00 0.00 O ATOM 383 CB PHE A 54 0.990 -3.558 -2.204 1.00 0.00 C ATOM 384 CG PHE A 54 0.255 -4.232 -3.363 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.932 -4.861 -3.141 1.00 0.00 C ATOM 386 CD2 PHE A 54 0.810 -4.203 -4.668 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.617 -5.487 -4.215 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.153 -4.803 -5.699 1.00 0.00 C ATOM 389 CZ PHE A 54 -1.086 -5.458 -5.468 1.00 0.00 C ATOM 0 H PHE A 54 2.421 -2.721 -0.482 1.00 0.00 H new ATOM 0 HA PHE A 54 1.078 -5.217 -0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.268 -3.006 -1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.693 -2.829 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.353 -4.884 -2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.752 -3.706 -4.844 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.558 -5.986 -4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.574 -4.781 -6.693 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.607 -5.933 -6.286 1.00 0.00 H new ATOM 390 N THR A 55 3.826 -4.736 -2.508 1.00 0.00 N ATOM 391 CA THR A 55 4.831 -5.402 -3.319 1.00 0.00 C ATOM 392 C THR A 55 5.395 -6.617 -2.582 1.00 0.00 C ATOM 393 O THR A 55 5.600 -7.672 -3.182 1.00 0.00 O ATOM 394 CB THR A 55 5.895 -4.368 -3.694 1.00 0.00 C ATOM 395 OG1 THR A 55 5.191 -3.412 -4.480 1.00 0.00 O ATOM 396 CG2 THR A 55 6.948 -4.935 -4.652 1.00 0.00 C ATOM 0 H THR A 55 4.055 -3.777 -2.248 1.00 0.00 H new ATOM 0 HA THR A 55 4.400 -5.795 -4.240 1.00 0.00 H new ATOM 0 HB THR A 55 6.383 -4.005 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.963 -2.637 -3.925 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.680 -4.162 -4.887 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.451 -5.780 -4.181 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.463 -5.267 -5.570 1.00 0.00 H new ATOM 397 N MET A 56 5.625 -6.429 -1.291 1.00 0.00 N ATOM 398 CA MET A 56 6.161 -7.498 -0.465 1.00 0.00 C ATOM 399 C MET A 56 5.128 -8.606 -0.263 1.00 0.00 C ATOM 400 O MET A 56 5.467 -9.789 -0.260 1.00 0.00 O ATOM 401 CB MET A 56 6.578 -6.933 0.895 1.00 0.00 C ATOM 402 CG MET A 56 7.833 -6.066 0.768 1.00 0.00 C ATOM 403 SD MET A 56 9.189 -6.827 1.640 1.00 0.00 S ATOM 404 CE MET A 56 9.642 -8.096 0.466 1.00 0.00 C ATOM 0 H MET A 56 5.450 -5.554 -0.797 1.00 0.00 H new ATOM 0 HA MET A 56 7.027 -7.924 -0.972 1.00 0.00 H new ATOM 0 HB2 MET A 56 5.763 -6.341 1.312 1.00 0.00 H new ATOM 0 HB3 MET A 56 6.766 -7.751 1.590 1.00 0.00 H new ATOM 0 HG2 MET A 56 8.092 -5.938 -0.283 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.641 -5.072 1.173 1.00 0.00 H new ATOM 0 HE1 MET A 56 10.482 -8.670 0.857 1.00 0.00 H new ATOM 0 HE2 MET A 56 8.793 -8.760 0.302 1.00 0.00 H new ATOM 0 HE3 MET A 56 9.928 -7.633 -0.478 1.00 0.00 H new ATOM 405 N TYR A 57 3.880 -8.186 -0.096 1.00 0.00 N ATOM 406 CA TYR A 57 2.794 -9.127 0.109 1.00 0.00 C ATOM 407 C TYR A 57 2.587 -10.001 -1.130 1.00 0.00 C ATOM 408 O TYR A 57 2.190 -11.162 -1.017 1.00 0.00 O ATOM 409 CB TYR A 57 1.539 -8.281 0.333 1.00 0.00 C ATOM 410 CG TYR A 57 0.250 -9.098 0.447 1.00 0.00 C ATOM 411 CD1 TYR A 57 -0.086 -9.745 1.687 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.580 -9.209 -0.626 1.00 0.00 C ATOM 413 CE1 TYR A 57 -1.234 -10.471 1.786 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.793 -9.976 -0.522 1.00 0.00 C ATOM 415 CZ TYR A 57 -2.109 -10.588 0.653 1.00 0.00 C ATOM 416 OH TYR A 57 -3.257 -11.315 0.749 1.00 0.00 O ATOM 0 H TYR A 57 3.599 -7.205 -0.099 1.00 0.00 H new ATOM 0 HA TYR A 57 3.011 -9.786 0.950 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.667 -7.694 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.438 -7.575 -0.491 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.572 -9.655 2.539 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.328 -8.721 -1.556 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.486 -10.959 2.716 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -2.451 -10.066 -1.374 1.00 0.00 H new ATOM 417 N LEU A 58 2.861 -9.413 -2.285 1.00 0.00 N ATOM 418 CA LEU A 58 2.713 -10.125 -3.541 1.00 0.00 C ATOM 419 C LEU A 58 3.963 -10.967 -3.799 1.00 0.00 C ATOM 420 O LEU A 58 3.884 -12.029 -4.414 1.00 0.00 O ATOM 421 CB LEU A 58 2.386 -9.147 -4.672 1.00 0.00 C ATOM 422 CG LEU A 58 1.266 -9.703 -5.555 1.00 0.00 C ATOM 423 CD1 LEU A 58 0.776 -8.648 -6.549 1.00 0.00 C ATOM 424 CD2 LEU A 58 1.702 -10.993 -6.252 1.00 0.00 C ATOM 0 H LEU A 58 3.185 -8.450 -2.377 1.00 0.00 H new ATOM 0 HA LEU A 58 1.871 -10.816 -3.491 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.085 -8.186 -4.254 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.277 -8.967 -5.274 1.00 0.00 H new ATOM 0 HG LEU A 58 0.422 -9.957 -4.914 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.019 -9.069 -7.164 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.395 -7.784 -6.004 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.603 -8.338 -7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.886 -11.365 -6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.572 -10.792 -6.878 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.959 -11.742 -5.503 1.00 0.00 H new ATOM 425 N SER A 59 5.090 -10.462 -3.318 1.00 0.00 N ATOM 426 CA SER A 59 6.355 -11.154 -3.488 1.00 0.00 C ATOM 427 C SER A 59 6.435 -12.340 -2.524 1.00 0.00 C ATOM 428 O SER A 59 7.365 -13.144 -2.600 1.00 0.00 O ATOM 429 CB SER A 59 7.536 -10.207 -3.266 1.00 0.00 C ATOM 430 OG SER A 59 8.786 -10.884 -3.347 1.00 0.00 O ATOM 0 H SER A 59 5.152 -9.580 -2.810 1.00 0.00 H new ATOM 0 HA SER A 59 6.409 -11.522 -4.512 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.506 -9.410 -4.009 1.00 0.00 H new ATOM 0 HB3 SER A 59 7.443 -9.734 -2.288 1.00 0.00 H new ATOM 0 HG SER A 59 9.356 -10.609 -2.599 1.00 0.00 H new ATOM 431 N MET A 60 5.454 -12.407 -1.636 1.00 0.00 N ATOM 432 CA MET A 60 5.402 -13.480 -0.659 1.00 0.00 C ATOM 433 C MET A 60 4.237 -14.426 -0.944 1.00 0.00 C ATOM 434 O MET A 60 4.418 -15.642 -1.010 1.00 0.00 O ATOM 435 CB MET A 60 5.250 -12.887 0.742 1.00 0.00 C ATOM 436 CG MET A 60 5.374 -13.971 1.815 1.00 0.00 C ATOM 437 SD MET A 60 5.154 -13.256 3.435 1.00 0.00 S ATOM 438 CE MET A 60 5.409 -14.703 4.449 1.00 0.00 C ATOM 0 H MET A 60 4.689 -11.735 -1.573 1.00 0.00 H new ATOM 0 HA MET A 60 6.329 -14.049 -0.723 1.00 0.00 H new ATOM 0 HB2 MET A 60 6.012 -12.124 0.902 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.282 -12.394 0.829 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.628 -14.747 1.647 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.351 -14.449 1.749 1.00 0.00 H new ATOM 0 HE1 MET A 60 5.307 -14.433 5.500 1.00 0.00 H new ATOM 0 HE2 MET A 60 4.668 -15.461 4.195 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.409 -15.100 4.272 1.00 0.00 H new ATOM 439 N LEU A 61 3.061 -13.834 -1.101 1.00 0.00 N ATOM 440 CA LEU A 61 1.862 -14.610 -1.377 1.00 0.00 C ATOM 441 C LEU A 61 2.100 -15.488 -2.609 1.00 0.00 C ATOM 442 O LEU A 61 2.110 -16.712 -2.510 1.00 0.00 O ATOM 443 CB LEU A 61 0.647 -13.688 -1.501 1.00 0.00 C ATOM 444 CG LEU A 61 -0.602 -14.498 -1.860 1.00 0.00 C ATOM 445 CD1 LEU A 61 -1.009 -15.417 -0.706 1.00 0.00 C ATOM 446 CD2 LEU A 61 -1.746 -13.577 -2.293 1.00 0.00 C ATOM 0 H LEU A 61 2.913 -12.827 -1.042 1.00 0.00 H new ATOM 0 HA LEU A 61 1.641 -15.281 -0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.487 -13.158 -0.562 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.831 -12.933 -2.266 1.00 0.00 H new ATOM 0 HG LEU A 61 -0.364 -15.137 -2.711 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -1.899 -15.981 -0.986 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -0.195 -16.108 -0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.224 -14.817 0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -2.621 -14.177 -2.543 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.993 -12.896 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.439 -13.002 -3.167 1.00 0.00 H new ATOM 447 N LEU A 62 2.283 -14.824 -3.741 1.00 0.00 N ATOM 448 CA LEU A 62 2.518 -15.528 -4.988 1.00 0.00 C ATOM 449 C LEU A 62 3.942 -16.093 -4.991 1.00 0.00 C ATOM 450 O LEU A 62 4.195 -17.147 -5.575 1.00 0.00 O ATOM 451 CB LEU A 62 2.221 -14.619 -6.181 1.00 0.00 C ATOM 452 CG LEU A 62 2.029 -15.448 -7.455 1.00 0.00 C ATOM 453 CD1 LEU A 62 0.568 -15.874 -7.617 1.00 0.00 C ATOM 454 CD2 LEU A 62 2.547 -14.694 -8.682 1.00 0.00 C ATOM 0 H LEU A 62 2.273 -13.807 -3.820 1.00 0.00 H new ATOM 0 HA LEU A 62 1.836 -16.373 -5.080 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.324 -14.032 -5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.040 -13.913 -6.320 1.00 0.00 H new ATOM 0 HG LEU A 62 2.621 -16.359 -7.363 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.459 -16.461 -8.529 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.267 -16.476 -6.760 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.065 -14.988 -7.678 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.399 -15.304 -9.573 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.002 -13.756 -8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.609 -14.484 -8.558 1.00 0.00 H new ATOM 455 N GLY A 63 4.833 -15.369 -4.328 1.00 0.00 N ATOM 456 CA GLY A 63 6.220 -15.785 -4.245 1.00 0.00 C ATOM 457 C GLY A 63 6.984 -15.409 -5.516 1.00 0.00 C ATOM 458 O GLY A 63 7.061 -16.199 -6.457 1.00 0.00 O ATOM 0 H GLY A 63 4.619 -14.497 -3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.692 -15.317 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 63 6.271 -16.863 -4.091 1.00 0.00 H new ATOM 459 N TYR A 64 7.527 -14.202 -5.507 1.00 0.00 N ATOM 460 CA TYR A 64 8.279 -13.708 -6.649 1.00 0.00 C ATOM 461 C TYR A 64 9.559 -13.000 -6.199 1.00 0.00 C ATOM 462 O TYR A 64 10.165 -12.256 -6.968 1.00 0.00 O ATOM 463 CB TYR A 64 7.370 -12.697 -7.352 1.00 0.00 C ATOM 464 CG TYR A 64 7.225 -12.929 -8.855 1.00 0.00 C ATOM 465 CD1 TYR A 64 8.394 -13.162 -9.666 1.00 0.00 C ATOM 466 CD2 TYR A 64 5.992 -12.917 -9.427 1.00 0.00 C ATOM 467 CE1 TYR A 64 8.264 -13.369 -11.004 1.00 0.00 C ATOM 468 CE2 TYR A 64 5.856 -13.136 -10.847 1.00 0.00 C ATOM 469 CZ TYR A 64 6.959 -13.357 -11.610 1.00 0.00 C ATOM 470 OH TYR A 64 6.828 -13.563 -12.948 1.00 0.00 O ATOM 0 H TYR A 64 7.462 -13.549 -4.726 1.00 0.00 H new ATOM 0 HA TYR A 64 8.568 -14.532 -7.301 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.382 -12.732 -6.893 1.00 0.00 H new ATOM 0 HB3 TYR A 64 7.763 -11.694 -7.186 1.00 0.00 H new ATOM 0 HD1 TYR A 64 9.373 -13.172 -9.211 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.116 -12.744 -8.820 1.00 0.00 H new ATOM 0 HE1 TYR A 64 9.140 -13.542 -11.611 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.877 -13.124 -11.304 1.00 0.00 H new ATOM 0 HH TYR A 64 5.880 -13.524 -13.194 1.00 0.00 H new ATOM 471 N GLY A 65 9.934 -13.259 -4.954 1.00 0.00 N ATOM 472 CA GLY A 65 11.129 -12.656 -4.390 1.00 0.00 C ATOM 473 C GLY A 65 11.378 -13.154 -2.965 1.00 0.00 C ATOM 474 O GLY A 65 12.451 -13.665 -2.661 1.00 0.00 O ATOM 0 H GLY A 65 9.430 -13.879 -4.320 1.00 0.00 H new ATOM 0 HA2 GLY A 65 11.989 -12.892 -5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 65 11.025 -11.571 -4.386 1.00 0.00 H new ATOM 475 N LEU A 66 10.362 -12.983 -2.131 1.00 0.00 N ATOM 476 CA LEU A 66 10.456 -13.410 -0.744 1.00 0.00 C ATOM 477 C LEU A 66 10.615 -14.931 -0.691 1.00 0.00 C ATOM 478 O LEU A 66 11.417 -15.448 0.081 1.00 0.00 O ATOM 479 CB LEU A 66 9.261 -12.889 0.056 1.00 0.00 C ATOM 480 CG LEU A 66 9.717 -12.373 1.424 1.00 0.00 C ATOM 481 CD1 LEU A 66 8.582 -11.638 2.139 1.00 0.00 C ATOM 482 CD2 LEU A 66 10.292 -13.507 2.274 1.00 0.00 C ATOM 0 H LEU A 66 9.472 -12.556 -2.388 1.00 0.00 H new ATOM 0 HA LEU A 66 11.340 -12.981 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.768 -12.089 -0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.528 -13.685 0.187 1.00 0.00 H new ATOM 0 HG LEU A 66 10.518 -11.651 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.932 -11.282 3.108 1.00 0.00 H new ATOM 0 HD12 LEU A 66 8.261 -10.789 1.535 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.743 -12.318 2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.608 -13.113 3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.529 -14.271 2.425 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.149 -13.946 1.763 1.00 0.00 H new