USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, 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 Set 1.1: A 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 LYS NZ :NH3+ -128:sc= 0.497 (180deg=0) USER MOD Single : A 20 MET CE :methyl 177:sc= 0 (180deg=-0.00738) USER MOD Single : A 24 THR OG1 : rot 85:sc= -29.6! 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 95:sc= 1.27 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 70:sc= 1.14 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N GLU A 9 -3.958 -19.390 4.817 1.00 0.00 N ATOM 53 CA GLU A 9 -2.867 -18.471 5.093 1.00 0.00 C ATOM 54 C GLU A 9 -2.477 -17.712 3.824 1.00 0.00 C ATOM 55 O GLU A 9 -2.250 -16.504 3.864 1.00 0.00 O ATOM 56 CB GLU A 9 -1.663 -19.210 5.683 1.00 0.00 C ATOM 57 CG GLU A 9 -0.583 -18.225 6.133 1.00 0.00 C ATOM 58 CD GLU A 9 -1.073 -17.367 7.300 1.00 0.00 C ATOM 59 OE1 GLU A 9 -1.299 -17.890 8.402 1.00 0.00 O ATOM 60 OE2 GLU A 9 -1.247 -16.149 7.145 1.00 0.00 O ATOM 0 HA GLU A 9 -3.207 -17.748 5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.983 -19.816 6.530 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.251 -19.893 4.940 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.312 -18.772 6.430 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.301 -17.583 5.298 1.00 0.00 H new ATOM 61 N TRP A 10 -2.412 -18.452 2.727 1.00 0.00 N ATOM 62 CA TRP A 10 -2.053 -17.863 1.448 1.00 0.00 C ATOM 63 C TRP A 10 -3.216 -16.980 0.991 1.00 0.00 C ATOM 64 O TRP A 10 -3.011 -15.987 0.295 1.00 0.00 O ATOM 65 CB TRP A 10 -1.690 -18.946 0.429 1.00 0.00 C ATOM 66 CG TRP A 10 -1.350 -18.404 -0.960 1.00 0.00 C ATOM 67 CD1 TRP A 10 -2.106 -18.441 -2.067 1.00 0.00 C ATOM 68 CD2 TRP A 10 -0.164 -17.744 -1.380 1.00 0.00 C ATOM 69 NE1 TRP A 10 -1.465 -17.851 -3.137 1.00 0.00 N ATOM 70 CE2 TRP A 10 -0.227 -17.408 -2.687 1.00 0.00 C ATOM 71 CE3 TRP A 10 0.981 -17.433 -0.619 1.00 0.00 C ATOM 72 CZ2 TRP A 10 0.790 -16.748 -3.388 1.00 0.00 C ATOM 73 CZ3 TRP A 10 1.997 -16.772 -1.319 1.00 0.00 C ATOM 74 CH2 TRP A 10 1.932 -16.427 -2.664 1.00 0.00 C ATOM 0 H TRP A 10 -2.602 -19.454 2.697 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.162 -17.243 1.545 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.839 -19.513 0.805 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.524 -19.643 0.342 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.093 -18.878 -2.115 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.832 -17.757 -4.084 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.068 -17.686 0.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.692 -16.502 -4.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 2.894 -16.512 -0.776 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.757 -15.917 -3.139 1.00 0.00 H new ATOM 75 N ILE A 11 -4.413 -17.374 1.401 1.00 0.00 N ATOM 76 CA ILE A 11 -5.609 -16.631 1.043 1.00 0.00 C ATOM 77 C ILE A 11 -5.666 -15.340 1.863 1.00 0.00 C ATOM 78 O ILE A 11 -6.006 -14.282 1.337 1.00 0.00 O ATOM 79 CB ILE A 11 -6.852 -17.510 1.195 1.00 0.00 C ATOM 80 CG1 ILE A 11 -6.723 -18.789 0.366 1.00 0.00 C ATOM 81 CG2 ILE A 11 -8.121 -16.727 0.851 1.00 0.00 C ATOM 82 CD1 ILE A 11 -6.506 -18.465 -1.113 1.00 0.00 C ATOM 0 H ILE A 11 -4.580 -18.198 1.978 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.577 -16.342 -0.008 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.933 -17.811 2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.889 -19.385 0.737 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.623 -19.393 0.481 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.990 -17.374 0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.213 -15.872 1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.064 -16.377 -0.180 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.418 -19.392 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.353 -17.890 -1.488 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.593 -17.881 -1.227 1.00 0.00 H new ATOM 83 N TRP A 12 -5.328 -15.470 3.137 1.00 0.00 N ATOM 84 CA TRP A 12 -5.337 -14.326 4.034 1.00 0.00 C ATOM 85 C TRP A 12 -4.254 -13.352 3.568 1.00 0.00 C ATOM 86 O TRP A 12 -4.428 -12.137 3.655 1.00 0.00 O ATOM 87 CB TRP A 12 -5.158 -14.768 5.487 1.00 0.00 C ATOM 88 CG TRP A 12 -4.949 -13.614 6.468 1.00 0.00 C ATOM 89 CD1 TRP A 12 -5.876 -12.955 7.176 1.00 0.00 C ATOM 90 CD2 TRP A 12 -3.727 -12.988 6.842 1.00 0.00 C ATOM 91 NE1 TRP A 12 -5.310 -11.969 7.958 1.00 0.00 N ATOM 92 CE2 TRP A 12 -3.937 -11.999 7.736 1.00 0.00 C ATOM 93 CE3 TRP A 12 -2.423 -13.284 6.398 1.00 0.00 C ATOM 94 CZ2 TRP A 12 -2.929 -11.201 8.291 1.00 0.00 C ATOM 95 CZ3 TRP A 12 -1.415 -12.486 6.952 1.00 0.00 C ATOM 96 CH2 TRP A 12 -1.630 -11.468 7.874 1.00 0.00 C ATOM 0 H TRP A 12 -5.046 -16.349 3.570 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.300 -13.817 4.001 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.036 -15.337 5.793 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -4.304 -15.442 5.548 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -6.934 -13.169 7.139 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -5.807 -11.335 8.584 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.217 -14.068 5.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.149 -10.420 9.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -0.398 -12.675 6.641 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.801 -10.894 8.260 1.00 0.00 H new ATOM 97 N LEU A 13 -3.159 -13.920 3.082 1.00 0.00 N ATOM 98 CA LEU A 13 -2.049 -13.116 2.602 1.00 0.00 C ATOM 99 C LEU A 13 -2.470 -12.382 1.327 1.00 0.00 C ATOM 100 O LEU A 13 -2.138 -11.213 1.143 1.00 0.00 O ATOM 101 CB LEU A 13 -0.799 -13.981 2.427 1.00 0.00 C ATOM 102 CG LEU A 13 0.361 -13.141 1.890 1.00 0.00 C ATOM 103 CD1 LEU A 13 0.811 -12.102 2.918 1.00 0.00 C ATOM 104 CD2 LEU A 13 1.518 -14.034 1.433 1.00 0.00 C ATOM 0 H LEU A 13 -3.018 -14.928 3.011 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.784 -12.355 3.336 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.521 -14.427 3.382 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.010 -14.801 1.741 1.00 0.00 H new ATOM 0 HG LEU A 13 0.009 -12.594 1.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.637 -11.520 2.509 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.021 -11.438 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.138 -12.607 3.827 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.330 -13.413 1.056 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.876 -14.626 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.173 -14.700 0.642 1.00 0.00 H new ATOM 105 N ALA A 14 -3.194 -13.099 0.481 1.00 0.00 N ATOM 106 CA ALA A 14 -3.664 -12.530 -0.770 1.00 0.00 C ATOM 107 C ALA A 14 -4.604 -11.359 -0.473 1.00 0.00 C ATOM 108 O ALA A 14 -4.531 -10.320 -1.125 1.00 0.00 O ATOM 109 CB ALA A 14 -4.340 -13.620 -1.606 1.00 0.00 C ATOM 0 H ALA A 14 -3.467 -14.069 0.637 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.828 -12.143 -1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.693 -13.192 -2.545 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.624 -14.415 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.186 -14.030 -1.054 1.00 0.00 H new ATOM 110 N LEU A 15 -5.463 -11.568 0.514 1.00 0.00 N ATOM 111 CA LEU A 15 -6.415 -10.542 0.907 1.00 0.00 C ATOM 112 C LEU A 15 -5.662 -9.359 1.516 1.00 0.00 C ATOM 113 O LEU A 15 -6.049 -8.208 1.324 1.00 0.00 O ATOM 114 CB LEU A 15 -7.486 -11.130 1.828 1.00 0.00 C ATOM 115 CG LEU A 15 -8.407 -12.071 1.050 1.00 0.00 C ATOM 116 CD1 LEU A 15 -9.047 -13.105 1.978 1.00 0.00 C ATOM 117 CD2 LEU A 15 -9.455 -11.282 0.261 1.00 0.00 C ATOM 0 H LEU A 15 -5.520 -12.432 1.053 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.949 -10.164 0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.012 -11.671 2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.071 -10.326 2.274 1.00 0.00 H new ATOM 0 HG LEU A 15 -7.803 -12.619 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.697 -13.761 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.267 -13.697 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -9.634 -12.595 2.741 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.097 -11.974 -0.284 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.059 -10.691 0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.955 -10.619 -0.445 1.00 0.00 H new ATOM 118 N GLY A 16 -4.600 -9.683 2.239 1.00 0.00 N ATOM 119 CA GLY A 16 -3.788 -8.662 2.877 1.00 0.00 C ATOM 120 C GLY A 16 -3.082 -7.792 1.836 1.00 0.00 C ATOM 121 O GLY A 16 -3.012 -6.573 1.984 1.00 0.00 O ATOM 0 H GLY A 16 -4.283 -10.640 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.416 -8.037 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.048 -9.133 3.524 1.00 0.00 H new ATOM 122 N THR A 17 -2.577 -8.452 0.804 1.00 0.00 N ATOM 123 CA THR A 17 -1.879 -7.754 -0.262 1.00 0.00 C ATOM 124 C THR A 17 -2.857 -6.898 -1.069 1.00 0.00 C ATOM 125 O THR A 17 -2.516 -5.797 -1.498 1.00 0.00 O ATOM 126 CB THR A 17 -1.144 -8.796 -1.108 1.00 0.00 C ATOM 127 OG1 THR A 17 -0.356 -9.516 -0.164 1.00 0.00 O ATOM 128 CG2 THR A 17 -0.116 -8.167 -2.049 1.00 0.00 C ATOM 0 H THR A 17 -2.637 -9.463 0.684 1.00 0.00 H new ATOM 0 HA THR A 17 -1.141 -7.059 0.138 1.00 0.00 H new ATOM 0 HB THR A 17 -1.868 -9.366 -1.691 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.376 -8.950 -2.626 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.618 -7.478 -2.728 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.627 -7.624 -1.465 1.00 0.00 H new ATOM 129 N ALA A 18 -4.054 -7.435 -1.251 1.00 0.00 N ATOM 130 CA ALA A 18 -5.084 -6.734 -1.999 1.00 0.00 C ATOM 131 C ALA A 18 -5.505 -5.483 -1.227 1.00 0.00 C ATOM 132 O ALA A 18 -5.645 -4.408 -1.808 1.00 0.00 O ATOM 133 CB ALA A 18 -6.258 -7.680 -2.260 1.00 0.00 C ATOM 0 H ALA A 18 -4.334 -8.348 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.703 -6.412 -2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.031 -7.155 -2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.912 -8.539 -2.835 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.668 -8.021 -1.310 1.00 0.00 H new ATOM 134 N LEU A 19 -5.696 -5.663 0.072 1.00 0.00 N ATOM 135 CA LEU A 19 -6.098 -4.562 0.930 1.00 0.00 C ATOM 136 C LEU A 19 -5.017 -3.480 0.904 1.00 0.00 C ATOM 137 O LEU A 19 -5.323 -2.294 0.783 1.00 0.00 O ATOM 138 CB LEU A 19 -6.425 -5.069 2.335 1.00 0.00 C ATOM 139 CG LEU A 19 -6.939 -3.924 3.212 1.00 0.00 C ATOM 140 CD1 LEU A 19 -8.207 -4.337 3.964 1.00 0.00 C ATOM 141 CD2 LEU A 19 -5.847 -3.426 4.159 1.00 0.00 C ATOM 0 H LEU A 19 -5.580 -6.556 0.551 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.016 -4.106 0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.176 -5.857 2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.535 -5.509 2.786 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.206 -3.090 2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.552 -3.506 4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.984 -4.605 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.989 -5.195 4.601 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.239 -2.613 4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.525 -4.243 4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.998 -3.067 3.578 1.00 0.00 H new ATOM 142 N MET A 20 -3.774 -3.927 1.020 1.00 0.00 N ATOM 143 CA MET A 20 -2.646 -3.011 1.011 1.00 0.00 C ATOM 144 C MET A 20 -2.575 -2.240 -0.309 1.00 0.00 C ATOM 145 O MET A 20 -2.308 -1.039 -0.318 1.00 0.00 O ATOM 146 CB MET A 20 -1.350 -3.797 1.213 1.00 0.00 C ATOM 147 CG MET A 20 -0.145 -2.856 1.290 1.00 0.00 C ATOM 148 SD MET A 20 1.315 -3.772 1.753 1.00 0.00 S ATOM 149 CE MET A 20 1.758 -4.471 0.171 1.00 0.00 C ATOM 0 H MET A 20 -3.524 -4.911 1.121 1.00 0.00 H new ATOM 0 HA MET A 20 -2.778 -2.294 1.821 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.416 -4.385 2.128 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.215 -4.500 0.391 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.010 -2.371 0.326 1.00 0.00 H new ATOM 0 HG3 MET A 20 -0.335 -2.067 2.017 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.686 -5.034 0.269 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.964 -5.136 -0.168 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.895 -3.670 -0.555 1.00 0.00 H new ATOM 150 N GLY A 21 -2.819 -2.963 -1.392 1.00 0.00 N ATOM 151 CA GLY A 21 -2.787 -2.362 -2.714 1.00 0.00 C ATOM 152 C GLY A 21 -3.849 -1.269 -2.847 1.00 0.00 C ATOM 153 O GLY A 21 -3.569 -0.183 -3.352 1.00 0.00 O ATOM 0 H GLY A 21 -3.040 -3.959 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.800 -1.939 -2.901 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.954 -3.129 -3.470 1.00 0.00 H new ATOM 154 N LEU A 22 -5.047 -1.594 -2.384 1.00 0.00 N ATOM 155 CA LEU A 22 -6.153 -0.653 -2.445 1.00 0.00 C ATOM 156 C LEU A 22 -5.829 0.565 -1.579 1.00 0.00 C ATOM 157 O LEU A 22 -6.165 1.693 -1.937 1.00 0.00 O ATOM 158 CB LEU A 22 -7.465 -1.344 -2.067 1.00 0.00 C ATOM 159 CG LEU A 22 -7.879 -2.339 -3.153 1.00 0.00 C ATOM 160 CD1 LEU A 22 -8.736 -3.463 -2.568 1.00 0.00 C ATOM 161 CD2 LEU A 22 -8.582 -1.626 -4.311 1.00 0.00 C ATOM 0 H LEU A 22 -5.276 -2.495 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.291 -0.292 -3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.349 -1.863 -1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.249 -0.599 -1.930 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.977 -2.798 -3.557 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.017 -4.157 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.167 -3.995 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.635 -3.040 -2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.866 -2.356 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.475 -1.122 -3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.907 -0.891 -4.750 1.00 0.00 H new ATOM 162 N GLY A 23 -5.179 0.297 -0.455 1.00 0.00 N ATOM 163 CA GLY A 23 -4.805 1.357 0.465 1.00 0.00 C ATOM 164 C GLY A 23 -3.789 2.306 -0.176 1.00 0.00 C ATOM 165 O GLY A 23 -3.862 3.519 0.016 1.00 0.00 O ATOM 0 H GLY A 23 -4.902 -0.640 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.693 1.916 0.762 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.382 0.924 1.372 1.00 0.00 H new ATOM 166 N THR A 24 -2.867 1.717 -0.922 1.00 0.00 N ATOM 167 CA THR A 24 -1.838 2.496 -1.592 1.00 0.00 C ATOM 168 C THR A 24 -2.456 3.365 -2.687 1.00 0.00 C ATOM 169 O THR A 24 -2.090 4.530 -2.840 1.00 0.00 O ATOM 170 CB THR A 24 -0.775 1.525 -2.113 1.00 0.00 C ATOM 171 OG1 THR A 24 -0.389 0.782 -0.960 1.00 0.00 O ATOM 172 CG2 THR A 24 0.507 2.238 -2.546 1.00 0.00 C ATOM 0 H THR A 24 -2.810 0.711 -1.078 1.00 0.00 H new ATOM 0 HA THR A 24 -1.356 3.190 -0.904 1.00 0.00 H new ATOM 0 HB THR A 24 -1.178 0.962 -2.955 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.006 0.031 -0.833 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.227 1.504 -2.907 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.279 2.945 -3.344 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.930 2.774 -1.696 1.00 0.00 H new ATOM 173 N LEU A 25 -3.382 2.767 -3.422 1.00 0.00 N ATOM 174 CA LEU A 25 -4.054 3.474 -4.499 1.00 0.00 C ATOM 175 C LEU A 25 -4.859 4.637 -3.917 1.00 0.00 C ATOM 176 O LEU A 25 -4.845 5.740 -4.460 1.00 0.00 O ATOM 177 CB LEU A 25 -4.893 2.504 -5.335 1.00 0.00 C ATOM 178 CG LEU A 25 -3.988 1.578 -6.150 1.00 0.00 C ATOM 179 CD1 LEU A 25 -4.690 0.254 -6.456 1.00 0.00 C ATOM 180 CD2 LEU A 25 -3.494 2.272 -7.422 1.00 0.00 C ATOM 0 H LEU A 25 -3.683 1.801 -3.293 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.324 3.903 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.535 1.913 -4.682 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.548 3.063 -6.003 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.109 1.345 -5.548 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.024 -0.385 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.949 -0.245 -5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.597 0.447 -7.028 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.853 1.591 -7.982 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.348 2.555 -8.037 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.929 3.164 -7.153 1.00 0.00 H new ATOM 181 N TYR A 26 -5.542 4.350 -2.818 1.00 0.00 N ATOM 182 CA TYR A 26 -6.353 5.358 -2.156 1.00 0.00 C ATOM 183 C TYR A 26 -5.484 6.507 -1.641 1.00 0.00 C ATOM 184 O TYR A 26 -5.890 7.667 -1.687 1.00 0.00 O ATOM 185 CB TYR A 26 -7.009 4.657 -0.965 1.00 0.00 C ATOM 186 CG TYR A 26 -7.981 5.541 -0.181 1.00 0.00 C ATOM 187 CD1 TYR A 26 -9.274 5.655 -0.585 1.00 0.00 C ATOM 188 CD2 TYR A 26 -7.525 6.252 0.985 1.00 0.00 C ATOM 189 CE1 TYR A 26 -10.188 6.486 0.153 1.00 0.00 C ATOM 190 CE2 TYR A 26 -8.390 7.038 1.683 1.00 0.00 C ATOM 191 CZ TYR A 26 -9.760 7.158 1.254 1.00 0.00 C ATOM 192 OH TYR A 26 -10.624 7.943 1.951 1.00 0.00 O ATOM 0 H TYR A 26 -5.550 3.434 -2.370 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.084 5.778 -2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.543 3.777 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.230 4.304 -0.290 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.615 5.122 -1.460 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.498 6.162 1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.215 6.576 -0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.049 7.571 2.558 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.157 8.350 2.710 1.00 0.00 H new ATOM 193 N PHE A 27 -4.303 6.144 -1.161 1.00 0.00 N ATOM 194 CA PHE A 27 -3.374 7.131 -0.636 1.00 0.00 C ATOM 195 C PHE A 27 -2.818 8.009 -1.758 1.00 0.00 C ATOM 196 O PHE A 27 -2.560 9.195 -1.552 1.00 0.00 O ATOM 197 CB PHE A 27 -2.221 6.359 0.009 1.00 0.00 C ATOM 198 CG PHE A 27 -1.115 7.252 0.577 1.00 0.00 C ATOM 199 CD1 PHE A 27 -1.273 7.854 1.854 1.00 0.00 C ATOM 200 CD2 PHE A 27 0.019 7.470 -0.142 1.00 0.00 C ATOM 201 CE1 PHE A 27 -0.291 8.648 2.357 1.00 0.00 C ATOM 202 CE2 PHE A 27 1.045 8.299 0.385 1.00 0.00 C ATOM 203 CZ PHE A 27 0.893 8.874 1.607 1.00 0.00 C ATOM 0 H PHE A 27 -3.968 5.181 -1.125 1.00 0.00 H new ATOM 0 HA PHE A 27 -3.882 7.778 0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -2.618 5.736 0.810 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.787 5.688 -0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.173 7.681 2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.139 7.013 -1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.412 9.107 3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 27 1.946 8.472 -0.185 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.674 9.503 2.008 1.00 0.00 H new ATOM 204 N LEU A 28 -2.647 7.396 -2.920 1.00 0.00 N ATOM 205 CA LEU A 28 -2.126 8.108 -4.073 1.00 0.00 C ATOM 206 C LEU A 28 -3.194 9.070 -4.599 1.00 0.00 C ATOM 207 O LEU A 28 -2.878 10.180 -5.022 1.00 0.00 O ATOM 208 CB LEU A 28 -1.617 7.121 -5.126 1.00 0.00 C ATOM 209 CG LEU A 28 -0.312 6.471 -4.666 1.00 0.00 C ATOM 210 CD1 LEU A 28 -0.084 5.134 -5.373 1.00 0.00 C ATOM 211 CD2 LEU A 28 0.871 7.425 -4.848 1.00 0.00 C ATOM 0 H LEU A 28 -2.861 6.413 -3.087 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.264 8.712 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.369 6.353 -5.306 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.458 7.639 -6.072 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.395 6.260 -3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.851 4.694 -5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.909 4.458 -5.147 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.032 5.296 -6.450 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.786 6.937 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.966 7.691 -5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.704 8.327 -4.260 1.00 0.00 H new ATOM 212 N VAL A 29 -4.435 8.608 -4.553 1.00 0.00 N ATOM 213 CA VAL A 29 -5.551 9.415 -5.018 1.00 0.00 C ATOM 214 C VAL A 29 -5.695 10.645 -4.121 1.00 0.00 C ATOM 215 O VAL A 29 -5.904 11.753 -4.610 1.00 0.00 O ATOM 216 CB VAL A 29 -6.822 8.564 -5.077 1.00 0.00 C ATOM 217 CG1 VAL A 29 -8.070 9.448 -5.128 1.00 0.00 C ATOM 218 CG2 VAL A 29 -6.782 7.599 -6.263 1.00 0.00 C ATOM 0 H VAL A 29 -4.692 7.686 -4.201 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.368 9.773 -6.031 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.870 7.969 -4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.960 8.820 -5.169 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.109 10.074 -4.237 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -8.031 10.081 -6.014 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.697 7.007 -6.281 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.698 8.166 -7.190 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.923 6.936 -6.164 1.00 0.00 H new ATOM 219 N LYS A 30 -5.578 10.408 -2.822 1.00 0.00 N ATOM 220 CA LYS A 30 -5.692 11.483 -1.852 1.00 0.00 C ATOM 221 C LYS A 30 -4.474 12.401 -1.967 1.00 0.00 C ATOM 222 O LYS A 30 -4.594 13.616 -1.828 1.00 0.00 O ATOM 223 CB LYS A 30 -5.903 10.916 -0.447 1.00 0.00 C ATOM 224 CG LYS A 30 -7.291 10.288 -0.310 1.00 0.00 C ATOM 225 CD LYS A 30 -8.363 11.365 -0.124 1.00 0.00 C ATOM 226 CE LYS A 30 -9.676 10.751 0.370 1.00 0.00 C ATOM 227 NZ LYS A 30 -10.281 9.906 -0.682 1.00 0.00 N ATOM 0 H LYS A 30 -5.405 9.487 -2.419 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.571 12.092 -2.061 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.139 10.168 -0.235 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.785 11.710 0.291 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.515 9.695 -1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.304 9.606 0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.014 12.111 0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.532 11.882 -1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.492 10.154 1.263 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.370 11.542 0.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.270 10.190 -0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.751 10.024 -1.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.247 8.909 -0.388 1.00 0.00 H new ATOM 228 N GLY A 31 -3.331 11.783 -2.222 1.00 0.00 N ATOM 229 CA GLY A 31 -2.091 12.530 -2.358 1.00 0.00 C ATOM 230 C GLY A 31 -2.150 13.476 -3.559 1.00 0.00 C ATOM 231 O GLY A 31 -1.669 14.606 -3.488 1.00 0.00 O ATOM 0 H GLY A 31 -3.236 10.774 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.905 13.102 -1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.257 11.839 -2.476 1.00 0.00 H new ATOM 232 N MET A 32 -2.746 12.980 -4.634 1.00 0.00 N ATOM 233 CA MET A 32 -2.873 13.767 -5.849 1.00 0.00 C ATOM 234 C MET A 32 -3.951 14.842 -5.694 1.00 0.00 C ATOM 235 O MET A 32 -3.798 15.955 -6.194 1.00 0.00 O ATOM 236 CB MET A 32 -3.234 12.847 -7.017 1.00 0.00 C ATOM 237 CG MET A 32 -3.256 13.620 -8.337 1.00 0.00 C ATOM 238 SD MET A 32 -4.929 14.092 -8.741 1.00 0.00 S ATOM 239 CE MET A 32 -5.508 12.577 -9.485 1.00 0.00 C ATOM 0 H MET A 32 -3.146 12.043 -4.689 1.00 0.00 H new ATOM 0 HA MET A 32 -1.920 14.259 -6.043 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.512 12.033 -7.080 1.00 0.00 H new ATOM 0 HB3 MET A 32 -4.210 12.394 -6.840 1.00 0.00 H new ATOM 0 HG2 MET A 32 -2.628 14.507 -8.259 1.00 0.00 H new ATOM 0 HG3 MET A 32 -2.840 13.005 -9.135 1.00 0.00 H new ATOM 0 HE1 MET A 32 -6.545 12.698 -9.797 1.00 0.00 H new ATOM 0 HE2 MET A 32 -4.893 12.340 -10.353 1.00 0.00 H new ATOM 0 HE3 MET A 32 -5.440 11.766 -8.760 1.00 0.00 H new ATOM 312 N ALA A 44 5.638 11.188 0.221 1.00 0.00 N ATOM 313 CA ALA A 44 5.716 10.208 -0.849 1.00 0.00 C ATOM 314 C ALA A 44 5.832 8.808 -0.244 1.00 0.00 C ATOM 315 O ALA A 44 5.140 7.884 -0.669 1.00 0.00 O ATOM 316 CB ALA A 44 6.894 10.545 -1.765 1.00 0.00 C ATOM 0 HA ALA A 44 4.812 10.231 -1.457 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.953 9.810 -2.568 1.00 0.00 H new ATOM 0 HB2 ALA A 44 6.751 11.538 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 44 7.819 10.528 -1.189 1.00 0.00 H new ATOM 317 N ILE A 45 6.713 8.693 0.740 1.00 0.00 N ATOM 318 CA ILE A 45 6.928 7.421 1.407 1.00 0.00 C ATOM 319 C ILE A 45 5.635 6.987 2.100 1.00 0.00 C ATOM 320 O ILE A 45 5.268 5.814 2.060 1.00 0.00 O ATOM 321 CB ILE A 45 8.131 7.506 2.351 1.00 0.00 C ATOM 322 CG1 ILE A 45 9.435 7.652 1.565 1.00 0.00 C ATOM 323 CG2 ILE A 45 8.166 6.313 3.305 1.00 0.00 C ATOM 324 CD1 ILE A 45 10.525 8.296 2.424 1.00 0.00 C ATOM 0 H ILE A 45 7.286 9.461 1.091 1.00 0.00 H new ATOM 0 HA ILE A 45 7.176 6.648 0.679 1.00 0.00 H new ATOM 0 HB ILE A 45 8.022 8.402 2.963 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.769 6.673 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 45 9.262 8.259 0.676 1.00 0.00 H new ATOM 0 HG21 ILE A 45 9.030 6.399 3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.254 6.298 3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.238 5.390 2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 45 11.441 8.388 1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 45 10.198 9.285 2.745 1.00 0.00 H new ATOM 0 HD13 ILE A 45 10.713 7.674 3.299 1.00 0.00 H new ATOM 325 N THR A 46 4.978 7.957 2.719 1.00 0.00 N ATOM 326 CA THR A 46 3.733 7.691 3.419 1.00 0.00 C ATOM 327 C THR A 46 2.647 7.264 2.430 1.00 0.00 C ATOM 328 O THR A 46 1.714 6.550 2.797 1.00 0.00 O ATOM 329 CB THR A 46 3.366 8.940 4.223 1.00 0.00 C ATOM 330 OG1 THR A 46 4.450 9.097 5.134 1.00 0.00 O ATOM 331 CG2 THR A 46 2.150 8.719 5.124 1.00 0.00 C ATOM 0 H THR A 46 5.285 8.929 2.750 1.00 0.00 H new ATOM 0 HA THR A 46 3.840 6.859 4.115 1.00 0.00 H new ATOM 0 HB THR A 46 3.166 9.766 3.540 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.295 9.886 5.694 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.932 9.636 5.672 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.289 8.448 4.513 1.00 0.00 H new ATOM 0 HG23 THR A 46 2.361 7.916 5.830 1.00 0.00 H new ATOM 332 N THR A 47 2.802 7.718 1.195 1.00 0.00 N ATOM 333 CA THR A 47 1.847 7.392 0.150 1.00 0.00 C ATOM 334 C THR A 47 2.224 6.073 -0.524 1.00 0.00 C ATOM 335 O THR A 47 1.398 5.457 -1.196 1.00 0.00 O ATOM 336 CB THR A 47 1.782 8.574 -0.818 1.00 0.00 C ATOM 337 OG1 THR A 47 1.362 9.667 -0.006 1.00 0.00 O ATOM 338 CG2 THR A 47 0.664 8.425 -1.851 1.00 0.00 C ATOM 0 H THR A 47 3.576 8.310 0.894 1.00 0.00 H new ATOM 0 HA THR A 47 0.849 7.236 0.561 1.00 0.00 H new ATOM 0 HB THR A 47 2.738 8.675 -1.331 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.662 9.291 -2.513 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.828 7.521 -2.437 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.297 8.357 -1.340 1.00 0.00 H new ATOM 339 N LEU A 48 3.473 5.678 -0.324 1.00 0.00 N ATOM 340 CA LEU A 48 3.969 4.443 -0.904 1.00 0.00 C ATOM 341 C LEU A 48 4.030 3.363 0.178 1.00 0.00 C ATOM 342 O LEU A 48 4.588 2.288 -0.042 1.00 0.00 O ATOM 343 CB LEU A 48 5.307 4.681 -1.609 1.00 0.00 C ATOM 344 CG LEU A 48 5.091 4.895 -3.108 1.00 0.00 C ATOM 345 CD1 LEU A 48 4.432 6.247 -3.380 1.00 0.00 C ATOM 346 CD2 LEU A 48 6.403 4.730 -3.879 1.00 0.00 C ATOM 0 H LEU A 48 4.156 6.192 0.232 1.00 0.00 H new ATOM 0 HA LEU A 48 3.287 4.085 -1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.802 5.552 -1.179 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.966 3.828 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 48 4.407 4.127 -3.468 1.00 0.00 H new ATOM 0 HD11 LEU A 48 4.290 6.373 -4.453 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.465 6.288 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 48 5.070 7.046 -3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.222 4.887 -4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.129 5.461 -3.522 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.793 3.724 -3.722 1.00 0.00 H new ATOM 347 N VAL A 49 3.448 3.685 1.324 1.00 0.00 N ATOM 348 CA VAL A 49 3.428 2.756 2.442 1.00 0.00 C ATOM 349 C VAL A 49 2.695 1.479 2.025 1.00 0.00 C ATOM 350 O VAL A 49 3.197 0.375 2.233 1.00 0.00 O ATOM 351 CB VAL A 49 2.810 3.427 3.668 1.00 0.00 C ATOM 352 CG1 VAL A 49 1.927 2.446 4.443 1.00 0.00 C ATOM 353 CG2 VAL A 49 3.892 4.022 4.572 1.00 0.00 C ATOM 0 H VAL A 49 2.986 4.577 1.503 1.00 0.00 H new ATOM 0 HA VAL A 49 4.443 2.472 2.721 1.00 0.00 H new ATOM 0 HB VAL A 49 2.178 4.244 3.320 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.499 2.949 5.311 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.124 2.091 3.797 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.528 1.599 4.774 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.425 4.493 5.437 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.562 3.230 4.908 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.461 4.767 4.016 1.00 0.00 H new ATOM 354 N PRO A 50 1.489 1.678 1.428 1.00 0.00 N ATOM 355 CA PRO A 50 0.682 0.555 0.981 1.00 0.00 C ATOM 356 C PRO A 50 1.254 -0.055 -0.300 1.00 0.00 C ATOM 357 O PRO A 50 0.996 -1.218 -0.607 1.00 0.00 O ATOM 358 CB PRO A 50 -0.715 1.125 0.794 1.00 0.00 C ATOM 359 CG PRO A 50 -0.540 2.632 0.694 1.00 0.00 C ATOM 360 CD PRO A 50 0.865 2.971 1.165 1.00 0.00 C ATOM 0 HA PRO A 50 0.671 -0.267 1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -1.183 0.725 -0.106 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.360 0.861 1.632 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.689 2.966 -0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.282 3.144 1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 50 1.414 3.528 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.844 3.590 2.062 1.00 0.00 H new ATOM 361 N ALA A 51 2.021 0.757 -1.014 1.00 0.00 N ATOM 362 CA ALA A 51 2.631 0.312 -2.255 1.00 0.00 C ATOM 363 C ALA A 51 3.755 -0.678 -1.939 1.00 0.00 C ATOM 364 O ALA A 51 3.916 -1.682 -2.632 1.00 0.00 O ATOM 365 CB ALA A 51 3.128 1.524 -3.044 1.00 0.00 C ATOM 0 H ALA A 51 2.234 1.721 -0.756 1.00 0.00 H new ATOM 0 HA ALA A 51 1.900 -0.205 -2.877 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.586 1.189 -3.975 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.288 2.181 -3.268 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.865 2.066 -2.452 1.00 0.00 H new ATOM 366 N ILE A 52 4.502 -0.360 -0.892 1.00 0.00 N ATOM 367 CA ILE A 52 5.605 -1.209 -0.476 1.00 0.00 C ATOM 368 C ILE A 52 5.051 -2.465 0.200 1.00 0.00 C ATOM 369 O ILE A 52 5.594 -3.556 0.033 1.00 0.00 O ATOM 370 CB ILE A 52 6.587 -0.424 0.397 1.00 0.00 C ATOM 371 CG1 ILE A 52 7.303 0.654 -0.418 1.00 0.00 C ATOM 372 CG2 ILE A 52 7.570 -1.362 1.098 1.00 0.00 C ATOM 373 CD1 ILE A 52 7.806 1.782 0.487 1.00 0.00 C ATOM 0 H ILE A 52 4.365 0.473 -0.320 1.00 0.00 H new ATOM 0 HA ILE A 52 6.178 -1.539 -1.343 1.00 0.00 H new ATOM 0 HB ILE A 52 6.020 0.085 1.176 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.142 0.212 -0.955 1.00 0.00 H new ATOM 0 HG13 ILE A 52 6.624 1.060 -1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 52 8.256 -0.778 1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.020 -2.058 1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 52 8.136 -1.920 0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 52 8.311 2.535 -0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.961 2.238 1.004 1.00 0.00 H new ATOM 0 HD13 ILE A 52 8.504 1.377 1.220 1.00 0.00 H new ATOM 374 N ALA A 53 3.978 -2.269 0.951 1.00 0.00 N ATOM 375 CA ALA A 53 3.343 -3.371 1.652 1.00 0.00 C ATOM 376 C ALA A 53 2.793 -4.370 0.634 1.00 0.00 C ATOM 377 O ALA A 53 2.930 -5.581 0.810 1.00 0.00 O ATOM 378 CB ALA A 53 2.255 -2.827 2.581 1.00 0.00 C ATOM 0 H ALA A 53 3.532 -1.362 1.089 1.00 0.00 H new ATOM 0 HA ALA A 53 4.068 -3.898 2.272 1.00 0.00 H new ATOM 0 HB1 ALA A 53 1.779 -3.654 3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 53 2.702 -2.146 3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.508 -2.293 1.993 1.00 0.00 H new ATOM 379 N PHE A 54 2.183 -3.828 -0.410 1.00 0.00 N ATOM 380 CA PHE A 54 1.612 -4.656 -1.457 1.00 0.00 C ATOM 381 C PHE A 54 2.708 -5.387 -2.237 1.00 0.00 C ATOM 382 O PHE A 54 2.558 -6.561 -2.573 1.00 0.00 O ATOM 383 CB PHE A 54 0.864 -3.722 -2.410 1.00 0.00 C ATOM 384 CG PHE A 54 0.339 -4.409 -3.672 1.00 0.00 C ATOM 385 CD1 PHE A 54 -0.821 -5.117 -3.630 1.00 0.00 C ATOM 386 CD2 PHE A 54 1.065 -4.309 -4.888 1.00 0.00 C ATOM 387 CE1 PHE A 54 -1.307 -5.755 -4.801 1.00 0.00 C ATOM 388 CE2 PHE A 54 0.599 -4.919 -6.011 1.00 0.00 C ATOM 389 CZ PHE A 54 -0.613 -5.658 -5.965 1.00 0.00 C ATOM 0 H PHE A 54 2.072 -2.824 -0.553 1.00 0.00 H new ATOM 0 HA PHE A 54 0.952 -5.405 -1.019 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.025 -3.273 -1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.529 -2.909 -2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.373 -5.194 -2.705 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.988 -3.748 -4.921 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.228 -6.317 -4.767 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.150 -4.841 -6.937 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.983 -6.143 -6.856 1.00 0.00 H new ATOM 390 N THR A 55 3.785 -4.662 -2.500 1.00 0.00 N ATOM 391 CA THR A 55 4.905 -5.227 -3.234 1.00 0.00 C ATOM 392 C THR A 55 5.525 -6.388 -2.452 1.00 0.00 C ATOM 393 O THR A 55 5.827 -7.435 -3.022 1.00 0.00 O ATOM 394 CB THR A 55 5.894 -4.099 -3.531 1.00 0.00 C ATOM 395 OG1 THR A 55 5.170 -3.220 -4.390 1.00 0.00 O ATOM 396 CG2 THR A 55 7.075 -4.563 -4.384 1.00 0.00 C ATOM 0 H THR A 55 3.906 -3.689 -2.218 1.00 0.00 H new ATOM 0 HA THR A 55 4.580 -5.652 -4.184 1.00 0.00 H new ATOM 0 HB THR A 55 6.265 -3.686 -2.593 1.00 0.00 H new ATOM 0 HG1 THR A 55 4.754 -2.510 -3.857 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.746 -3.723 -4.565 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.615 -5.352 -3.860 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.708 -4.946 -5.336 1.00 0.00 H new ATOM 397 N MET A 56 5.695 -6.163 -1.158 1.00 0.00 N ATOM 398 CA MET A 56 6.273 -7.175 -0.291 1.00 0.00 C ATOM 399 C MET A 56 5.374 -8.411 -0.218 1.00 0.00 C ATOM 400 O MET A 56 5.852 -9.539 -0.333 1.00 0.00 O ATOM 401 CB MET A 56 6.462 -6.598 1.114 1.00 0.00 C ATOM 402 CG MET A 56 7.153 -7.608 2.032 1.00 0.00 C ATOM 403 SD MET A 56 5.934 -8.561 2.921 1.00 0.00 S ATOM 404 CE MET A 56 6.990 -9.773 3.695 1.00 0.00 C ATOM 0 H MET A 56 5.442 -5.294 -0.688 1.00 0.00 H new ATOM 0 HA MET A 56 7.237 -7.472 -0.703 1.00 0.00 H new ATOM 0 HB2 MET A 56 7.055 -5.685 1.060 1.00 0.00 H new ATOM 0 HB3 MET A 56 5.493 -6.324 1.532 1.00 0.00 H new ATOM 0 HG2 MET A 56 7.787 -8.272 1.444 1.00 0.00 H new ATOM 0 HG3 MET A 56 7.803 -7.087 2.735 1.00 0.00 H new ATOM 0 HE1 MET A 56 6.385 -10.454 4.294 1.00 0.00 H new ATOM 0 HE2 MET A 56 7.519 -10.338 2.927 1.00 0.00 H new ATOM 0 HE3 MET A 56 7.712 -9.269 4.337 1.00 0.00 H new ATOM 405 N TYR A 57 4.088 -8.159 -0.028 1.00 0.00 N ATOM 406 CA TYR A 57 3.118 -9.236 0.062 1.00 0.00 C ATOM 407 C TYR A 57 3.071 -10.041 -1.239 1.00 0.00 C ATOM 408 O TYR A 57 2.946 -11.265 -1.213 1.00 0.00 O ATOM 409 CB TYR A 57 1.761 -8.566 0.282 1.00 0.00 C ATOM 410 CG TYR A 57 0.579 -9.537 0.274 1.00 0.00 C ATOM 411 CD1 TYR A 57 0.260 -10.232 1.399 1.00 0.00 C ATOM 412 CD2 TYR A 57 -0.199 -9.716 -0.925 1.00 0.00 C ATOM 413 CE1 TYR A 57 -0.851 -11.145 1.392 1.00 0.00 C ATOM 414 CE2 TYR A 57 -1.250 -10.578 -0.932 1.00 0.00 C ATOM 415 CZ TYR A 57 -1.585 -11.314 0.260 1.00 0.00 C ATOM 416 OH TYR A 57 -2.636 -12.177 0.253 1.00 0.00 O ATOM 0 H TYR A 57 3.695 -7.223 0.066 1.00 0.00 H new ATOM 0 HA TYR A 57 3.380 -9.922 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.778 -8.039 1.236 1.00 0.00 H new ATOM 0 HB3 TYR A 57 1.607 -7.816 -0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 57 0.842 -10.098 2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 57 0.053 -9.165 -1.819 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -1.102 -11.696 2.286 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.834 -10.711 -1.831 1.00 0.00 H new ATOM 417 N LEU A 58 3.173 -9.321 -2.347 1.00 0.00 N ATOM 418 CA LEU A 58 3.143 -9.952 -3.655 1.00 0.00 C ATOM 419 C LEU A 58 4.388 -10.824 -3.824 1.00 0.00 C ATOM 420 O LEU A 58 4.314 -11.915 -4.387 1.00 0.00 O ATOM 421 CB LEU A 58 2.978 -8.901 -4.754 1.00 0.00 C ATOM 422 CG LEU A 58 2.821 -9.573 -6.119 1.00 0.00 C ATOM 423 CD1 LEU A 58 1.660 -8.957 -6.904 1.00 0.00 C ATOM 424 CD2 LEU A 58 4.132 -9.526 -6.907 1.00 0.00 C ATOM 0 H LEU A 58 3.277 -8.306 -2.365 1.00 0.00 H new ATOM 0 HA LEU A 58 2.277 -10.609 -3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.106 -8.281 -4.545 1.00 0.00 H new ATOM 0 HB3 LEU A 58 3.844 -8.239 -4.765 1.00 0.00 H new ATOM 0 HG LEU A 58 2.579 -10.623 -5.956 1.00 0.00 H new ATOM 0 HD11 LEU A 58 1.571 -9.453 -7.870 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.734 -9.084 -6.344 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.848 -7.894 -7.058 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.993 -10.010 -7.874 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.427 -8.488 -7.060 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.911 -10.046 -6.349 1.00 0.00 H new ATOM 425 N SER A 59 5.503 -10.312 -3.326 1.00 0.00 N ATOM 426 CA SER A 59 6.764 -11.032 -3.414 1.00 0.00 C ATOM 427 C SER A 59 6.714 -12.283 -2.534 1.00 0.00 C ATOM 428 O SER A 59 7.382 -13.274 -2.823 1.00 0.00 O ATOM 429 CB SER A 59 7.937 -10.140 -3.003 1.00 0.00 C ATOM 430 OG SER A 59 8.019 -8.964 -3.803 1.00 0.00 O ATOM 0 H SER A 59 5.561 -9.407 -2.860 1.00 0.00 H new ATOM 0 HA SER A 59 6.916 -11.331 -4.451 1.00 0.00 H new ATOM 0 HB2 SER A 59 7.829 -9.859 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 59 8.867 -10.702 -3.088 1.00 0.00 H new ATOM 0 HG SER A 59 7.272 -8.368 -3.586 1.00 0.00 H new ATOM 431 N MET A 60 5.917 -12.194 -1.481 1.00 0.00 N ATOM 432 CA MET A 60 5.771 -13.307 -0.557 1.00 0.00 C ATOM 433 C MET A 60 4.877 -14.398 -1.149 1.00 0.00 C ATOM 434 O MET A 60 5.234 -15.575 -1.130 1.00 0.00 O ATOM 435 CB MET A 60 5.164 -12.807 0.755 1.00 0.00 C ATOM 436 CG MET A 60 5.958 -13.320 1.958 1.00 0.00 C ATOM 437 SD MET A 60 5.819 -15.096 2.068 1.00 0.00 S ATOM 438 CE MET A 60 6.825 -15.398 3.511 1.00 0.00 C ATOM 0 H MET A 60 5.365 -11.369 -1.246 1.00 0.00 H new ATOM 0 HA MET A 60 6.758 -13.732 -0.372 1.00 0.00 H new ATOM 0 HB2 MET A 60 5.151 -11.717 0.762 1.00 0.00 H new ATOM 0 HB3 MET A 60 4.128 -13.139 0.830 1.00 0.00 H new ATOM 0 HG2 MET A 60 7.005 -13.034 1.862 1.00 0.00 H new ATOM 0 HG3 MET A 60 5.585 -12.860 2.873 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.846 -16.467 3.722 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.840 -15.044 3.328 1.00 0.00 H new ATOM 0 HE3 MET A 60 6.404 -14.868 4.365 1.00 0.00 H new