USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 437 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 27 HIS : no HD1:sc= 0 K(o=0.44,f=-0.81) USER MOD Set 1.2: A 61 THR OG1 : rot 62:sc= 0.441 USER MOD Single : A 25 SER OG : rot 28:sc= 0.168 USER MOD Single : A 31 MET CE :methyl 166:sc= -0.206 (180deg=-0.559) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 18:sc= 0.411 USER MOD Single : A 35 HIS : no HE2:sc= 0.312 K(o=0.31,f=-1.7) USER MOD Single : A 36 CYS SG : rot 92:sc= 0.691 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -142:sc= 0.438 (180deg=0.216) USER MOD Single : A 47 THR OG1 : rot 93:sc= 1.12 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 74:sc= 0.176 USER MOD Single : A 68 SER OG : rot -102:sc= 1.21 USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 6.690 6.569 10.507 1.00 0.00 N ATOM 2 CA ALA A 22 5.285 6.687 10.955 1.00 0.00 C ATOM 3 C ALA A 22 4.324 6.383 9.794 1.00 0.00 C ATOM 4 O ALA A 22 3.385 5.603 9.949 1.00 0.00 O ATOM 5 CB ALA A 22 5.031 8.078 11.556 1.00 0.00 C ATOM 0 HA ALA A 22 5.098 5.951 11.737 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.993 8.150 11.881 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.690 8.231 12.410 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.229 8.841 10.803 1.00 0.00 H new ATOM 11 N GLY A 23 4.580 7.012 8.635 1.00 0.00 N ATOM 12 CA GLY A 23 3.772 6.820 7.422 1.00 0.00 C ATOM 13 C GLY A 23 4.644 6.391 6.248 1.00 0.00 C ATOM 14 O GLY A 23 5.270 7.238 5.601 1.00 0.00 O ATOM 0 H GLY A 23 5.352 7.667 8.514 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.007 6.066 7.606 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.254 7.747 7.175 1.00 0.00 H new ATOM 18 N LEU A 24 4.704 5.072 5.981 1.00 0.00 N ATOM 19 CA LEU A 24 5.617 4.493 4.971 1.00 0.00 C ATOM 20 C LEU A 24 4.924 4.509 3.593 1.00 0.00 C ATOM 21 O LEU A 24 3.911 3.837 3.388 1.00 0.00 O ATOM 22 CB LEU A 24 6.034 3.045 5.400 1.00 0.00 C ATOM 23 CG LEU A 24 7.421 2.513 4.871 1.00 0.00 C ATOM 24 CD1 LEU A 24 7.467 2.371 3.332 1.00 0.00 C ATOM 25 CD2 LEU A 24 8.592 3.393 5.379 1.00 0.00 C ATOM 0 H LEU A 24 4.125 4.379 6.456 1.00 0.00 H new ATOM 0 HA LEU A 24 6.528 5.088 4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.049 3.006 6.489 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.258 2.356 5.067 1.00 0.00 H new ATOM 0 HG LEU A 24 7.538 1.510 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.447 2.001 3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.698 1.669 3.008 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.288 3.343 2.871 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.534 3.000 4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.457 4.416 5.029 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.609 3.382 6.469 1.00 0.00 H new ATOM 37 N SER A 25 5.490 5.282 2.660 1.00 0.00 N ATOM 38 CA SER A 25 4.924 5.474 1.317 1.00 0.00 C ATOM 39 C SER A 25 5.482 4.432 0.316 1.00 0.00 C ATOM 40 O SER A 25 6.698 4.331 0.125 1.00 0.00 O ATOM 41 CB SER A 25 5.220 6.916 0.853 1.00 0.00 C ATOM 42 OG SER A 25 6.613 7.191 0.833 1.00 0.00 O ATOM 0 H SER A 25 6.358 5.795 2.814 1.00 0.00 H new ATOM 0 HA SER A 25 3.845 5.323 1.355 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.806 7.069 -0.143 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.720 7.621 1.518 1.00 0.00 H new ATOM 0 HG SER A 25 7.109 6.359 0.682 1.00 0.00 H new ATOM 48 N PHE A 26 4.583 3.643 -0.297 1.00 0.00 N ATOM 49 CA PHE A 26 4.931 2.662 -1.349 1.00 0.00 C ATOM 50 C PHE A 26 4.459 3.178 -2.705 1.00 0.00 C ATOM 51 O PHE A 26 3.308 3.577 -2.841 1.00 0.00 O ATOM 52 CB PHE A 26 4.275 1.284 -1.073 1.00 0.00 C ATOM 53 CG PHE A 26 4.793 0.584 0.183 1.00 0.00 C ATOM 54 CD1 PHE A 26 4.216 0.823 1.430 1.00 0.00 C ATOM 55 CD2 PHE A 26 5.866 -0.311 0.116 1.00 0.00 C ATOM 56 CE1 PHE A 26 4.683 0.182 2.554 1.00 0.00 C ATOM 57 CE2 PHE A 26 6.331 -0.950 1.246 1.00 0.00 C ATOM 58 CZ PHE A 26 5.741 -0.701 2.465 1.00 0.00 C ATOM 0 H PHE A 26 3.587 3.665 -0.078 1.00 0.00 H new ATOM 0 HA PHE A 26 6.014 2.536 -1.349 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.197 1.419 -0.982 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.443 0.635 -1.933 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.394 1.519 1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.338 -0.505 -0.836 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.220 0.370 3.511 1.00 0.00 H new ATOM 0 HE2 PHE A 26 7.156 -1.644 1.175 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.106 -1.197 3.352 1.00 0.00 H new ATOM 68 N HIS A 27 5.340 3.167 -3.709 1.00 0.00 N ATOM 69 CA HIS A 27 4.964 3.516 -5.088 1.00 0.00 C ATOM 70 C HIS A 27 4.523 2.258 -5.849 1.00 0.00 C ATOM 71 O HIS A 27 5.278 1.284 -5.941 1.00 0.00 O ATOM 72 CB HIS A 27 6.132 4.221 -5.839 1.00 0.00 C ATOM 73 CG HIS A 27 6.225 5.708 -5.588 1.00 0.00 C ATOM 74 ND1 HIS A 27 6.003 6.653 -6.570 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.513 6.407 -4.464 1.00 0.00 C ATOM 76 CE1 HIS A 27 6.149 7.858 -6.064 1.00 0.00 C ATOM 77 NE2 HIS A 27 6.461 7.738 -4.792 1.00 0.00 N ATOM 0 H HIS A 27 6.323 2.920 -3.595 1.00 0.00 H new ATOM 0 HA HIS A 27 4.131 4.217 -5.041 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.072 3.755 -5.544 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.015 4.052 -6.909 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.741 5.994 -3.492 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.033 8.788 -6.601 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.636 8.512 -4.151 1.00 0.00 H new ATOM 86 N VAL A 28 3.274 2.278 -6.333 1.00 0.00 N ATOM 87 CA VAL A 28 2.796 1.402 -7.408 1.00 0.00 C ATOM 88 C VAL A 28 2.561 2.337 -8.598 1.00 0.00 C ATOM 89 O VAL A 28 1.494 2.940 -8.717 1.00 0.00 O ATOM 90 CB VAL A 28 1.480 0.620 -7.022 1.00 0.00 C ATOM 91 CG1 VAL A 28 1.093 -0.417 -8.108 1.00 0.00 C ATOM 92 CG2 VAL A 28 1.617 -0.047 -5.638 1.00 0.00 C ATOM 0 H VAL A 28 2.557 2.913 -5.982 1.00 0.00 H new ATOM 0 HA VAL A 28 3.522 0.620 -7.628 1.00 0.00 H new ATOM 0 HB VAL A 28 0.671 1.348 -6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.183 -0.936 -7.808 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.924 0.094 -9.056 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.900 -1.140 -8.225 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.696 -0.579 -5.398 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.449 -0.751 -5.654 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.803 0.717 -4.883 1.00 0.00 H new ATOM 102 N GLU A 29 3.595 2.490 -9.435 1.00 0.00 N ATOM 103 CA GLU A 29 3.735 3.636 -10.355 1.00 0.00 C ATOM 104 C GLU A 29 2.689 3.637 -11.496 1.00 0.00 C ATOM 105 O GLU A 29 2.478 4.666 -12.142 1.00 0.00 O ATOM 106 CB GLU A 29 5.187 3.677 -10.926 1.00 0.00 C ATOM 107 CG GLU A 29 5.704 5.094 -11.253 1.00 0.00 C ATOM 108 CD GLU A 29 5.832 5.975 -9.991 1.00 0.00 C ATOM 109 OE1 GLU A 29 6.849 5.850 -9.281 1.00 0.00 O ATOM 110 OE2 GLU A 29 4.920 6.789 -9.696 1.00 0.00 O ATOM 0 H GLU A 29 4.363 1.822 -9.497 1.00 0.00 H new ATOM 0 HA GLU A 29 3.542 4.540 -9.777 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.861 3.215 -10.205 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.225 3.071 -11.832 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.675 5.020 -11.742 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.026 5.572 -11.960 1.00 0.00 H new ATOM 117 N ASP A 30 2.035 2.494 -11.723 1.00 0.00 N ATOM 118 CA ASP A 30 1.024 2.334 -12.799 1.00 0.00 C ATOM 119 C ASP A 30 -0.406 2.198 -12.218 1.00 0.00 C ATOM 120 O ASP A 30 -1.359 1.909 -12.959 1.00 0.00 O ATOM 121 CB ASP A 30 1.395 1.111 -13.678 1.00 0.00 C ATOM 122 CG ASP A 30 1.281 -0.241 -12.946 1.00 0.00 C ATOM 123 OD1 ASP A 30 1.875 -0.402 -11.856 1.00 0.00 O ATOM 124 OD2 ASP A 30 0.610 -1.160 -13.462 1.00 0.00 O ATOM 0 H ASP A 30 2.184 1.648 -11.173 1.00 0.00 H new ATOM 0 HA ASP A 30 1.027 3.230 -13.420 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.746 1.095 -14.554 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.416 1.232 -14.040 1.00 0.00 H new ATOM 129 N MET A 31 -0.543 2.425 -10.895 1.00 0.00 N ATOM 130 CA MET A 31 -1.844 2.421 -10.195 1.00 0.00 C ATOM 131 C MET A 31 -2.629 3.702 -10.542 1.00 0.00 C ATOM 132 O MET A 31 -2.376 4.778 -9.980 1.00 0.00 O ATOM 133 CB MET A 31 -1.640 2.315 -8.654 1.00 0.00 C ATOM 134 CG MET A 31 -2.931 2.315 -7.815 1.00 0.00 C ATOM 135 SD MET A 31 -2.618 2.436 -6.040 1.00 0.00 S ATOM 136 CE MET A 31 -1.923 4.084 -5.907 1.00 0.00 C ATOM 0 H MET A 31 0.248 2.617 -10.281 1.00 0.00 H new ATOM 0 HA MET A 31 -2.414 1.552 -10.524 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.088 1.400 -8.440 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.016 3.147 -8.329 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.560 3.150 -8.125 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.490 1.402 -8.018 1.00 0.00 H new ATOM 0 HE1 MET A 31 -1.913 4.391 -4.861 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.904 4.082 -6.294 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.529 4.782 -6.485 1.00 0.00 H new ATOM 146 N THR A 32 -3.568 3.585 -11.488 1.00 0.00 N ATOM 147 CA THR A 32 -4.428 4.702 -11.909 1.00 0.00 C ATOM 148 C THR A 32 -5.817 4.562 -11.250 1.00 0.00 C ATOM 149 O THR A 32 -6.604 3.677 -11.611 1.00 0.00 O ATOM 150 CB THR A 32 -4.525 4.800 -13.480 1.00 0.00 C ATOM 151 OG1 THR A 32 -5.477 5.809 -13.854 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.893 3.462 -14.157 1.00 0.00 C ATOM 0 H THR A 32 -3.755 2.714 -11.985 1.00 0.00 H new ATOM 0 HA THR A 32 -3.981 5.637 -11.573 1.00 0.00 H new ATOM 0 HB THR A 32 -3.529 5.069 -13.833 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.529 5.863 -14.831 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.943 3.602 -15.237 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.135 2.715 -13.922 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.862 3.123 -13.790 1.00 0.00 H new ATOM 160 N CYS A 33 -6.067 5.403 -10.213 1.00 0.00 N ATOM 161 CA CYS A 33 -7.360 5.481 -9.491 1.00 0.00 C ATOM 162 C CYS A 33 -7.681 4.163 -8.734 1.00 0.00 C ATOM 163 O CYS A 33 -6.831 3.248 -8.654 1.00 0.00 O ATOM 164 CB CYS A 33 -8.494 5.902 -10.480 1.00 0.00 C ATOM 165 SG CYS A 33 -10.054 6.386 -9.712 1.00 0.00 S ATOM 0 H CYS A 33 -5.368 6.052 -9.852 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.286 6.249 -8.721 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -8.134 6.734 -11.086 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.686 5.072 -11.160 1.00 0.00 H new ATOM 0 HG CYS A 33 -9.853 6.660 -8.457 1.00 0.00 H new ATOM 171 N GLY A 34 -8.922 4.062 -8.200 1.00 0.00 N ATOM 172 CA GLY A 34 -9.400 2.875 -7.485 1.00 0.00 C ATOM 173 C GLY A 34 -9.452 1.602 -8.336 1.00 0.00 C ATOM 174 O GLY A 34 -9.728 0.528 -7.796 1.00 0.00 O ATOM 0 H GLY A 34 -9.614 4.809 -8.258 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.752 2.697 -6.627 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.397 3.078 -7.095 1.00 0.00 H new ATOM 178 N HIS A 35 -9.186 1.731 -9.669 1.00 0.00 N ATOM 179 CA HIS A 35 -9.038 0.592 -10.604 1.00 0.00 C ATOM 180 C HIS A 35 -8.057 -0.464 -10.065 1.00 0.00 C ATOM 181 O HIS A 35 -8.296 -1.664 -10.204 1.00 0.00 O ATOM 182 CB HIS A 35 -8.543 1.076 -11.996 1.00 0.00 C ATOM 183 CG HIS A 35 -9.479 2.013 -12.709 1.00 0.00 C ATOM 184 ND1 HIS A 35 -9.136 3.302 -13.071 1.00 0.00 N ATOM 185 CD2 HIS A 35 -10.740 1.828 -13.158 1.00 0.00 C ATOM 186 CE1 HIS A 35 -10.147 3.858 -13.709 1.00 0.00 C ATOM 187 NE2 HIS A 35 -11.129 2.984 -13.773 1.00 0.00 N ATOM 0 H HIS A 35 -9.069 2.638 -10.120 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.024 0.138 -10.703 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.581 1.572 -11.871 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.373 0.205 -12.628 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.242 3.752 -12.875 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -11.332 0.931 -13.050 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.166 4.860 -14.111 1.00 0.00 H new ATOM 196 N CYS A 36 -6.953 0.007 -9.454 1.00 0.00 N ATOM 197 CA CYS A 36 -5.944 -0.869 -8.818 1.00 0.00 C ATOM 198 C CYS A 36 -5.830 -0.572 -7.315 1.00 0.00 C ATOM 199 O CYS A 36 -5.563 -1.480 -6.519 1.00 0.00 O ATOM 200 CB CYS A 36 -4.575 -0.696 -9.493 1.00 0.00 C ATOM 201 SG CYS A 36 -3.268 -1.684 -8.746 1.00 0.00 S ATOM 0 H CYS A 36 -6.734 1.001 -9.386 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.270 -1.901 -8.943 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.663 -0.963 -10.546 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.291 0.356 -9.453 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.189 -2.830 -9.354 1.00 0.00 H new ATOM 207 N ALA A 37 -6.059 0.704 -6.937 1.00 0.00 N ATOM 208 CA ALA A 37 -5.910 1.182 -5.543 1.00 0.00 C ATOM 209 C ALA A 37 -6.797 0.411 -4.554 1.00 0.00 C ATOM 210 O ALA A 37 -6.383 0.167 -3.423 1.00 0.00 O ATOM 211 CB ALA A 37 -6.199 2.692 -5.467 1.00 0.00 C ATOM 0 H ALA A 37 -6.352 1.432 -7.588 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.878 0.996 -5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.087 3.033 -4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.498 3.229 -6.106 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.218 2.885 -5.804 1.00 0.00 H new ATOM 217 N GLY A 38 -7.993 -0.001 -5.021 1.00 0.00 N ATOM 218 CA GLY A 38 -8.981 -0.694 -4.188 1.00 0.00 C ATOM 219 C GLY A 38 -8.478 -1.998 -3.566 1.00 0.00 C ATOM 220 O GLY A 38 -8.556 -2.181 -2.343 1.00 0.00 O ATOM 0 H GLY A 38 -8.295 0.140 -5.985 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.300 -0.024 -3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.861 -0.910 -4.793 1.00 0.00 H new ATOM 224 N VAL A 39 -7.936 -2.889 -4.418 1.00 0.00 N ATOM 225 CA VAL A 39 -7.442 -4.220 -3.989 1.00 0.00 C ATOM 226 C VAL A 39 -6.159 -4.101 -3.129 1.00 0.00 C ATOM 227 O VAL A 39 -5.927 -4.924 -2.239 1.00 0.00 O ATOM 228 CB VAL A 39 -7.202 -5.176 -5.224 1.00 0.00 C ATOM 229 CG1 VAL A 39 -6.162 -4.598 -6.212 1.00 0.00 C ATOM 230 CG2 VAL A 39 -6.817 -6.616 -4.781 1.00 0.00 C ATOM 0 H VAL A 39 -7.827 -2.713 -5.417 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.220 -4.664 -3.369 1.00 0.00 H new ATOM 0 HB VAL A 39 -8.153 -5.241 -5.753 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.029 -5.288 -7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.513 -3.637 -6.589 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.210 -4.460 -5.699 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.662 -7.238 -5.662 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.899 -6.583 -4.194 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -7.620 -7.037 -4.176 1.00 0.00 H new ATOM 240 N ILE A 40 -5.349 -3.059 -3.394 1.00 0.00 N ATOM 241 CA ILE A 40 -4.100 -2.800 -2.651 1.00 0.00 C ATOM 242 C ILE A 40 -4.409 -2.338 -1.209 1.00 0.00 C ATOM 243 O ILE A 40 -3.821 -2.847 -0.240 1.00 0.00 O ATOM 244 CB ILE A 40 -3.218 -1.725 -3.387 1.00 0.00 C ATOM 245 CG1 ILE A 40 -2.794 -2.234 -4.805 1.00 0.00 C ATOM 246 CG2 ILE A 40 -1.985 -1.342 -2.537 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.018 -1.225 -5.639 1.00 0.00 C ATOM 0 H ILE A 40 -5.540 -2.375 -4.126 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.538 -3.733 -2.607 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.819 -0.825 -3.519 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -2.186 -3.131 -4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.689 -2.526 -5.354 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.393 -0.598 -3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.314 -0.929 -1.583 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.377 -2.229 -2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.768 -1.666 -6.604 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -2.628 -0.335 -5.794 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.101 -0.950 -5.117 1.00 0.00 H new ATOM 259 N LYS A 41 -5.344 -1.380 -1.094 1.00 0.00 N ATOM 260 CA LYS A 41 -5.795 -0.830 0.197 1.00 0.00 C ATOM 261 C LYS A 41 -6.421 -1.931 1.059 1.00 0.00 C ATOM 262 O LYS A 41 -6.118 -2.033 2.247 1.00 0.00 O ATOM 263 CB LYS A 41 -6.804 0.325 -0.033 1.00 0.00 C ATOM 264 CG LYS A 41 -6.175 1.607 -0.631 1.00 0.00 C ATOM 265 CD LYS A 41 -7.231 2.649 -1.067 1.00 0.00 C ATOM 266 CE LYS A 41 -8.107 3.150 0.089 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.138 4.105 -0.386 1.00 0.00 N ATOM 0 H LYS A 41 -5.811 -0.962 -1.899 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.930 -0.431 0.727 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.593 -0.024 -0.699 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.276 0.575 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.510 2.057 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -5.561 1.338 -1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.725 3.499 -1.524 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.870 2.209 -1.833 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -8.591 2.302 0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.481 3.632 0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.713 4.424 0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.675 4.925 -0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.750 3.636 -1.084 1.00 0.00 H new ATOM 281 N GLY A 42 -7.267 -2.762 0.419 1.00 0.00 N ATOM 282 CA GLY A 42 -7.896 -3.904 1.079 1.00 0.00 C ATOM 283 C GLY A 42 -6.887 -4.959 1.532 1.00 0.00 C ATOM 284 O GLY A 42 -7.048 -5.564 2.599 1.00 0.00 O ATOM 0 H GLY A 42 -7.527 -2.655 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.459 -3.553 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.612 -4.362 0.397 1.00 0.00 H new ATOM 288 N ALA A 43 -5.828 -5.163 0.721 1.00 0.00 N ATOM 289 CA ALA A 43 -4.782 -6.166 0.990 1.00 0.00 C ATOM 290 C ALA A 43 -4.050 -5.854 2.300 1.00 0.00 C ATOM 291 O ALA A 43 -4.000 -6.688 3.206 1.00 0.00 O ATOM 292 CB ALA A 43 -3.784 -6.227 -0.181 1.00 0.00 C ATOM 0 H ALA A 43 -5.676 -4.636 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.262 -7.139 1.092 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.018 -6.972 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.312 -6.501 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.315 -5.251 -0.311 1.00 0.00 H new ATOM 298 N ILE A 44 -3.540 -4.622 2.402 1.00 0.00 N ATOM 299 CA ILE A 44 -2.716 -4.183 3.540 1.00 0.00 C ATOM 300 C ILE A 44 -3.558 -3.982 4.818 1.00 0.00 C ATOM 301 O ILE A 44 -3.182 -4.463 5.889 1.00 0.00 O ATOM 302 CB ILE A 44 -1.940 -2.862 3.189 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.095 -3.048 1.881 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.046 -2.411 4.379 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.427 -1.783 1.358 1.00 0.00 C ATOM 0 H ILE A 44 -3.686 -3.898 1.698 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.995 -4.976 3.739 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.670 -2.074 3.007 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.325 -3.796 2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.744 -3.447 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.519 -1.495 4.112 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.670 -2.229 5.254 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.321 -3.193 4.606 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.133 -2.015 0.452 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.188 -1.036 1.133 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.253 -1.391 2.114 1.00 0.00 H new ATOM 317 N GLU A 45 -4.704 -3.299 4.675 1.00 0.00 N ATOM 318 CA GLU A 45 -5.550 -2.868 5.816 1.00 0.00 C ATOM 319 C GLU A 45 -6.187 -4.064 6.556 1.00 0.00 C ATOM 320 O GLU A 45 -6.298 -4.055 7.788 1.00 0.00 O ATOM 321 CB GLU A 45 -6.654 -1.903 5.305 1.00 0.00 C ATOM 322 CG GLU A 45 -7.530 -1.261 6.399 1.00 0.00 C ATOM 323 CD GLU A 45 -8.696 -0.434 5.830 1.00 0.00 C ATOM 324 OE1 GLU A 45 -9.765 -1.015 5.551 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.555 0.798 5.662 1.00 0.00 O ATOM 0 H GLU A 45 -5.077 -3.026 3.766 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.909 -2.354 6.532 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.180 -1.108 4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.301 -2.450 4.619 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.929 -2.045 7.043 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.909 -0.620 7.024 1.00 0.00 H new ATOM 332 N LYS A 46 -6.623 -5.082 5.795 1.00 0.00 N ATOM 333 CA LYS A 46 -7.321 -6.262 6.367 1.00 0.00 C ATOM 334 C LYS A 46 -6.326 -7.318 6.902 1.00 0.00 C ATOM 335 O LYS A 46 -6.732 -8.224 7.639 1.00 0.00 O ATOM 336 CB LYS A 46 -8.322 -6.894 5.346 1.00 0.00 C ATOM 337 CG LYS A 46 -9.651 -6.112 5.140 1.00 0.00 C ATOM 338 CD LYS A 46 -9.468 -4.741 4.451 1.00 0.00 C ATOM 339 CE LYS A 46 -10.772 -3.946 4.324 1.00 0.00 C ATOM 340 NZ LYS A 46 -11.282 -3.509 5.640 1.00 0.00 N ATOM 0 H LYS A 46 -6.508 -5.118 4.782 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.902 -5.903 7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.821 -6.986 4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.563 -7.904 5.677 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.331 -6.720 4.543 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -10.126 -5.960 6.109 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.745 -4.152 5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -9.047 -4.895 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -10.605 -3.074 3.692 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.524 -4.560 3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -12.320 -3.578 5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.887 -4.118 6.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -10.999 -2.523 5.812 1.00 0.00 H new ATOM 354 N THR A 47 -5.039 -7.203 6.535 1.00 0.00 N ATOM 355 CA THR A 47 -3.968 -8.054 7.086 1.00 0.00 C ATOM 356 C THR A 47 -3.367 -7.390 8.342 1.00 0.00 C ATOM 357 O THR A 47 -3.068 -8.064 9.335 1.00 0.00 O ATOM 358 CB THR A 47 -2.857 -8.317 6.015 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.452 -8.882 4.834 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.752 -9.266 6.520 1.00 0.00 C ATOM 0 H THR A 47 -4.711 -6.521 5.851 1.00 0.00 H new ATOM 0 HA THR A 47 -4.396 -9.017 7.365 1.00 0.00 H new ATOM 0 HB THR A 47 -2.392 -7.356 5.797 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.677 -8.164 4.206 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.010 -9.411 5.735 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.272 -8.832 7.397 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.192 -10.227 6.786 1.00 0.00 H new ATOM 368 N VAL A 48 -3.220 -6.056 8.289 1.00 0.00 N ATOM 369 CA VAL A 48 -2.654 -5.243 9.388 1.00 0.00 C ATOM 370 C VAL A 48 -3.696 -4.196 9.838 1.00 0.00 C ATOM 371 O VAL A 48 -3.833 -3.135 9.199 1.00 0.00 O ATOM 372 CB VAL A 48 -1.312 -4.534 8.952 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.746 -3.619 10.070 1.00 0.00 C ATOM 374 CG2 VAL A 48 -0.258 -5.571 8.503 1.00 0.00 C ATOM 0 H VAL A 48 -3.492 -5.503 7.476 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.416 -5.904 10.221 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.549 -3.895 8.101 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.177 -3.152 9.726 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.475 -2.846 10.311 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.541 -4.215 10.959 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.656 -5.056 8.208 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.042 -6.251 9.327 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -0.644 -6.139 7.656 1.00 0.00 H new ATOM 384 N PRO A 49 -4.481 -4.494 10.920 1.00 0.00 N ATOM 385 CA PRO A 49 -5.431 -3.524 11.497 1.00 0.00 C ATOM 386 C PRO A 49 -4.674 -2.374 12.200 1.00 0.00 C ATOM 387 O PRO A 49 -3.988 -2.593 13.205 1.00 0.00 O ATOM 388 CB PRO A 49 -6.268 -4.381 12.488 1.00 0.00 C ATOM 389 CG PRO A 49 -5.361 -5.516 12.875 1.00 0.00 C ATOM 390 CD PRO A 49 -4.509 -5.796 11.653 1.00 0.00 C ATOM 0 HA PRO A 49 -6.061 -3.032 10.755 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -6.567 -3.799 13.360 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.182 -4.747 12.020 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -4.742 -5.248 13.731 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.936 -6.397 13.161 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.506 -6.118 11.932 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.939 -6.589 11.041 1.00 0.00 H new ATOM 398 N GLY A 50 -4.781 -1.160 11.642 1.00 0.00 N ATOM 399 CA GLY A 50 -4.058 0.012 12.147 1.00 0.00 C ATOM 400 C GLY A 50 -3.150 0.641 11.097 1.00 0.00 C ATOM 401 O GLY A 50 -2.639 1.742 11.315 1.00 0.00 O ATOM 0 H GLY A 50 -5.369 -0.965 10.832 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.776 0.756 12.493 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.460 -0.279 13.011 1.00 0.00 H new ATOM 405 N ALA A 51 -2.931 -0.055 9.954 1.00 0.00 N ATOM 406 CA ALA A 51 -2.216 0.530 8.804 1.00 0.00 C ATOM 407 C ALA A 51 -3.185 1.452 8.042 1.00 0.00 C ATOM 408 O ALA A 51 -4.120 0.971 7.384 1.00 0.00 O ATOM 409 CB ALA A 51 -1.658 -0.575 7.884 1.00 0.00 C ATOM 0 H ALA A 51 -3.239 -1.016 9.809 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.365 1.112 9.157 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.135 -0.119 7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.965 -1.201 8.446 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.479 -1.187 7.511 1.00 0.00 H new ATOM 415 N ALA A 52 -2.979 2.779 8.173 1.00 0.00 N ATOM 416 CA ALA A 52 -3.819 3.783 7.507 1.00 0.00 C ATOM 417 C ALA A 52 -3.436 3.866 6.026 1.00 0.00 C ATOM 418 O ALA A 52 -2.462 4.526 5.670 1.00 0.00 O ATOM 419 CB ALA A 52 -3.683 5.152 8.203 1.00 0.00 C ATOM 0 H ALA A 52 -2.230 3.177 8.740 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.865 3.486 7.578 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.313 5.883 7.695 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.996 5.064 9.243 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.644 5.479 8.163 1.00 0.00 H new ATOM 425 N VAL A 53 -4.216 3.197 5.173 1.00 0.00 N ATOM 426 CA VAL A 53 -3.887 3.051 3.744 1.00 0.00 C ATOM 427 C VAL A 53 -4.398 4.276 2.952 1.00 0.00 C ATOM 428 O VAL A 53 -5.585 4.626 3.013 1.00 0.00 O ATOM 429 CB VAL A 53 -4.470 1.702 3.163 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.729 0.477 3.756 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.998 1.576 3.407 1.00 0.00 C ATOM 0 H VAL A 53 -5.088 2.743 5.446 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.803 3.006 3.639 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.307 1.723 2.085 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.149 -0.439 3.340 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.670 0.536 3.506 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.846 0.470 4.840 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.356 0.634 2.991 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.199 1.600 4.478 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.513 2.406 2.923 1.00 0.00 H new ATOM 441 N HIS A 54 -3.479 4.947 2.238 1.00 0.00 N ATOM 442 CA HIS A 54 -3.773 6.172 1.490 1.00 0.00 C ATOM 443 C HIS A 54 -3.195 6.029 0.084 1.00 0.00 C ATOM 444 O HIS A 54 -2.006 6.247 -0.123 1.00 0.00 O ATOM 445 CB HIS A 54 -3.171 7.396 2.244 1.00 0.00 C ATOM 446 CG HIS A 54 -3.225 8.707 1.493 1.00 0.00 C ATOM 447 ND1 HIS A 54 -4.324 9.532 1.487 1.00 0.00 N ATOM 448 CD2 HIS A 54 -2.294 9.332 0.727 1.00 0.00 C ATOM 449 CE1 HIS A 54 -4.065 10.600 0.762 1.00 0.00 C ATOM 450 NE2 HIS A 54 -2.843 10.502 0.289 1.00 0.00 N ATOM 0 H HIS A 54 -2.506 4.649 2.166 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.848 6.333 1.408 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.700 7.516 3.189 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.131 7.177 2.486 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -1.301 8.970 0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -4.744 11.421 0.585 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -2.381 11.188 -0.308 1.00 0.00 H new ATOM 459 N ALA A 55 -4.044 5.651 -0.875 1.00 0.00 N ATOM 460 CA ALA A 55 -3.627 5.448 -2.268 1.00 0.00 C ATOM 461 C ALA A 55 -4.081 6.643 -3.106 1.00 0.00 C ATOM 462 O ALA A 55 -5.287 6.877 -3.262 1.00 0.00 O ATOM 463 CB ALA A 55 -4.202 4.133 -2.798 1.00 0.00 C ATOM 0 H ALA A 55 -5.036 5.477 -0.711 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.541 5.379 -2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.888 3.989 -3.832 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.837 3.305 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.290 4.166 -2.750 1.00 0.00 H new ATOM 469 N ASP A 56 -3.113 7.408 -3.630 1.00 0.00 N ATOM 470 CA ASP A 56 -3.403 8.611 -4.417 1.00 0.00 C ATOM 471 C ASP A 56 -3.289 8.267 -5.914 1.00 0.00 C ATOM 472 O ASP A 56 -2.260 7.714 -6.322 1.00 0.00 O ATOM 473 CB ASP A 56 -2.431 9.756 -4.038 1.00 0.00 C ATOM 474 CG ASP A 56 -2.882 11.127 -4.591 1.00 0.00 C ATOM 475 OD1 ASP A 56 -2.553 11.457 -5.748 1.00 0.00 O ATOM 476 OD2 ASP A 56 -3.578 11.873 -3.869 1.00 0.00 O ATOM 0 H ASP A 56 -2.118 7.212 -3.521 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.415 8.954 -4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.351 9.815 -2.953 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.436 9.524 -4.419 1.00 0.00 H new ATOM 481 N PRO A 57 -4.342 8.569 -6.749 1.00 0.00 N ATOM 482 CA PRO A 57 -4.325 8.292 -8.214 1.00 0.00 C ATOM 483 C PRO A 57 -3.209 9.050 -8.964 1.00 0.00 C ATOM 484 O PRO A 57 -2.554 8.483 -9.843 1.00 0.00 O ATOM 485 CB PRO A 57 -5.739 8.751 -8.688 1.00 0.00 C ATOM 486 CG PRO A 57 -6.204 9.704 -7.628 1.00 0.00 C ATOM 487 CD PRO A 57 -5.641 9.168 -6.332 1.00 0.00 C ATOM 0 HA PRO A 57 -4.115 7.243 -8.422 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.692 9.235 -9.663 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.418 7.904 -8.785 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.846 10.715 -7.824 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.292 9.753 -7.593 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.502 9.959 -5.595 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.301 8.426 -5.882 1.00 0.00 H new ATOM 495 N ALA A 58 -3.006 10.323 -8.591 1.00 0.00 N ATOM 496 CA ALA A 58 -2.065 11.238 -9.272 1.00 0.00 C ATOM 497 C ALA A 58 -0.604 10.967 -8.867 1.00 0.00 C ATOM 498 O ALA A 58 0.311 11.101 -9.687 1.00 0.00 O ATOM 499 CB ALA A 58 -2.449 12.695 -8.964 1.00 0.00 C ATOM 0 H ALA A 58 -3.491 10.753 -7.804 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.138 11.061 -10.345 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.755 13.368 -9.467 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.462 12.887 -9.319 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.403 12.864 -7.888 1.00 0.00 H new ATOM 505 N SER A 59 -0.399 10.590 -7.595 1.00 0.00 N ATOM 506 CA SER A 59 0.943 10.332 -7.027 1.00 0.00 C ATOM 507 C SER A 59 1.358 8.864 -7.233 1.00 0.00 C ATOM 508 O SER A 59 2.553 8.544 -7.190 1.00 0.00 O ATOM 509 CB SER A 59 0.955 10.676 -5.522 1.00 0.00 C ATOM 510 OG SER A 59 0.491 11.997 -5.299 1.00 0.00 O ATOM 0 H SER A 59 -1.157 10.454 -6.927 1.00 0.00 H new ATOM 0 HA SER A 59 1.660 10.966 -7.548 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.327 9.970 -4.979 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.966 10.571 -5.129 1.00 0.00 H new ATOM 0 HG SER A 59 -0.481 12.027 -5.419 1.00 0.00 H new ATOM 516 N ARG A 60 0.343 7.984 -7.434 1.00 0.00 N ATOM 517 CA ARG A 60 0.517 6.519 -7.606 1.00 0.00 C ATOM 518 C ARG A 60 1.235 5.904 -6.379 1.00 0.00 C ATOM 519 O ARG A 60 2.091 5.018 -6.506 1.00 0.00 O ATOM 520 CB ARG A 60 1.248 6.172 -8.949 1.00 0.00 C ATOM 521 CG ARG A 60 0.447 6.485 -10.244 1.00 0.00 C ATOM 522 CD ARG A 60 0.571 7.944 -10.711 1.00 0.00 C ATOM 523 NE ARG A 60 -0.388 8.264 -11.789 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.086 8.791 -12.986 1.00 0.00 C ATOM 525 NH1 ARG A 60 1.168 9.058 -13.314 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.059 9.075 -13.839 1.00 0.00 N ATOM 0 H ARG A 60 -0.633 8.277 -7.482 1.00 0.00 H new ATOM 0 HA ARG A 60 -0.474 6.070 -7.669 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.189 6.720 -8.983 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.497 5.111 -8.944 1.00 0.00 H new ATOM 0 HG2 ARG A 60 0.792 5.827 -11.042 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.605 6.256 -10.074 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.402 8.611 -9.866 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.586 8.127 -11.063 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.372 8.066 -11.606 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.920 8.863 -12.653 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.382 9.458 -14.227 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.030 8.893 -13.584 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -0.837 9.476 -14.750 1.00 0.00 H new ATOM 540 N THR A 61 0.843 6.378 -5.178 1.00 0.00 N ATOM 541 CA THR A 61 1.528 6.056 -3.917 1.00 0.00 C ATOM 542 C THR A 61 0.512 5.648 -2.827 1.00 0.00 C ATOM 543 O THR A 61 -0.403 6.414 -2.498 1.00 0.00 O ATOM 544 CB THR A 61 2.375 7.281 -3.439 1.00 0.00 C ATOM 545 OG1 THR A 61 3.311 7.651 -4.466 1.00 0.00 O ATOM 546 CG2 THR A 61 3.148 6.987 -2.142 1.00 0.00 C ATOM 0 H THR A 61 0.040 6.996 -5.059 1.00 0.00 H new ATOM 0 HA THR A 61 2.194 5.211 -4.093 1.00 0.00 H new ATOM 0 HB THR A 61 1.680 8.096 -3.238 1.00 0.00 H new ATOM 0 HG1 THR A 61 2.823 7.923 -5.271 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.720 7.868 -1.852 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.445 6.734 -1.349 1.00 0.00 H new ATOM 0 HG23 THR A 61 3.828 6.151 -2.305 1.00 0.00 H new ATOM 554 N VAL A 62 0.686 4.422 -2.293 1.00 0.00 N ATOM 555 CA VAL A 62 -0.084 3.893 -1.159 1.00 0.00 C ATOM 556 C VAL A 62 0.753 4.060 0.126 1.00 0.00 C ATOM 557 O VAL A 62 1.718 3.325 0.345 1.00 0.00 O ATOM 558 CB VAL A 62 -0.441 2.369 -1.373 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.428 1.858 -0.292 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.977 2.124 -2.805 1.00 0.00 C ATOM 0 H VAL A 62 1.379 3.763 -2.647 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.020 4.446 -1.076 1.00 0.00 H new ATOM 0 HB VAL A 62 0.476 1.791 -1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.651 0.806 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.978 1.971 0.694 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -2.350 2.437 -0.338 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -1.216 1.068 -2.928 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.876 2.720 -2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.217 2.411 -3.532 1.00 0.00 H new ATOM 570 N VAL A 63 0.382 5.047 0.956 1.00 0.00 N ATOM 571 CA VAL A 63 1.072 5.363 2.213 1.00 0.00 C ATOM 572 C VAL A 63 0.337 4.647 3.350 1.00 0.00 C ATOM 573 O VAL A 63 -0.892 4.723 3.422 1.00 0.00 O ATOM 574 CB VAL A 63 1.090 6.920 2.493 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.057 7.274 3.647 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.422 7.730 1.215 1.00 0.00 C ATOM 0 H VAL A 63 -0.416 5.655 0.769 1.00 0.00 H new ATOM 0 HA VAL A 63 2.108 5.030 2.143 1.00 0.00 H new ATOM 0 HB VAL A 63 0.084 7.202 2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.046 8.351 3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.741 6.763 4.556 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.067 6.958 3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.425 8.795 1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.404 7.438 0.844 1.00 0.00 H new ATOM 0 HG23 VAL A 63 0.671 7.528 0.451 1.00 0.00 H new ATOM 586 N VAL A 64 1.078 3.945 4.213 1.00 0.00 N ATOM 587 CA VAL A 64 0.512 3.207 5.353 1.00 0.00 C ATOM 588 C VAL A 64 0.936 3.883 6.679 1.00 0.00 C ATOM 589 O VAL A 64 2.115 3.892 7.055 1.00 0.00 O ATOM 590 CB VAL A 64 0.904 1.680 5.289 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.234 1.011 4.063 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.439 1.462 5.249 1.00 0.00 C ATOM 0 H VAL A 64 2.093 3.871 4.142 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.576 3.242 5.303 1.00 0.00 H new ATOM 0 HB VAL A 64 0.540 1.214 6.205 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.510 -0.043 4.027 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.849 1.099 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.569 1.505 3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.654 0.394 5.206 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.853 1.952 4.368 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.890 1.887 6.146 1.00 0.00 H new ATOM 602 N GLY A 65 -0.049 4.507 7.351 1.00 0.00 N ATOM 603 CA GLY A 65 0.179 5.290 8.559 1.00 0.00 C ATOM 604 C GLY A 65 0.082 4.458 9.824 1.00 0.00 C ATOM 605 O GLY A 65 -0.647 3.462 9.867 1.00 0.00 O ATOM 0 H GLY A 65 -1.027 4.476 7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.165 5.751 8.507 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -0.549 6.100 8.605 1.00 0.00 H new ATOM 609 N GLY A 66 0.841 4.860 10.854 1.00 0.00 N ATOM 610 CA GLY A 66 0.890 4.151 12.135 1.00 0.00 C ATOM 611 C GLY A 66 1.911 3.018 12.147 1.00 0.00 C ATOM 612 O GLY A 66 2.332 2.566 13.216 1.00 0.00 O ATOM 0 H GLY A 66 1.437 5.687 10.819 1.00 0.00 H new ATOM 0 HA2 GLY A 66 1.131 4.859 12.928 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.097 3.746 12.359 1.00 0.00 H new ATOM 616 N VAL A 67 2.299 2.553 10.946 1.00 0.00 N ATOM 617 CA VAL A 67 3.272 1.463 10.748 1.00 0.00 C ATOM 618 C VAL A 67 4.422 1.976 9.855 1.00 0.00 C ATOM 619 O VAL A 67 4.216 2.822 8.971 1.00 0.00 O ATOM 620 CB VAL A 67 2.596 0.170 10.123 1.00 0.00 C ATOM 621 CG1 VAL A 67 1.457 -0.370 11.021 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.078 0.422 8.692 1.00 0.00 C ATOM 0 H VAL A 67 1.939 2.931 10.070 1.00 0.00 H new ATOM 0 HA VAL A 67 3.667 1.165 11.719 1.00 0.00 H new ATOM 0 HB VAL A 67 3.376 -0.590 10.067 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.019 -1.255 10.560 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.859 -0.632 12.000 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.690 0.396 11.136 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.623 -0.489 8.304 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.335 1.219 8.709 1.00 0.00 H new ATOM 0 HG23 VAL A 67 2.909 0.715 8.050 1.00 0.00 H new ATOM 632 N SER A 68 5.637 1.482 10.116 1.00 0.00 N ATOM 633 CA SER A 68 6.864 1.914 9.411 1.00 0.00 C ATOM 634 C SER A 68 7.670 0.708 8.903 1.00 0.00 C ATOM 635 O SER A 68 8.663 0.877 8.187 1.00 0.00 O ATOM 636 CB SER A 68 7.721 2.776 10.366 1.00 0.00 C ATOM 637 OG SER A 68 6.969 3.848 10.905 1.00 0.00 O ATOM 0 H SER A 68 5.805 0.768 10.824 1.00 0.00 H new ATOM 0 HA SER A 68 6.580 2.505 8.541 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.104 2.155 11.175 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.585 3.168 9.829 1.00 0.00 H new ATOM 0 HG SER A 68 7.203 4.678 10.440 1.00 0.00 H new ATOM 643 N ASP A 69 7.232 -0.506 9.284 1.00 0.00 N ATOM 644 CA ASP A 69 7.901 -1.768 8.927 1.00 0.00 C ATOM 645 C ASP A 69 7.610 -2.133 7.449 1.00 0.00 C ATOM 646 O ASP A 69 6.677 -2.890 7.121 1.00 0.00 O ATOM 647 CB ASP A 69 7.511 -2.898 9.934 1.00 0.00 C ATOM 648 CG ASP A 69 5.992 -3.176 10.054 1.00 0.00 C ATOM 649 OD1 ASP A 69 5.228 -2.247 10.397 1.00 0.00 O ATOM 650 OD2 ASP A 69 5.560 -4.327 9.829 1.00 0.00 O ATOM 0 H ASP A 69 6.396 -0.638 9.853 1.00 0.00 H new ATOM 0 HA ASP A 69 8.981 -1.645 9.008 1.00 0.00 H new ATOM 0 HB2 ASP A 69 8.010 -3.819 9.634 1.00 0.00 H new ATOM 0 HB3 ASP A 69 7.895 -2.634 10.919 1.00 0.00 H new ATOM 655 N ALA A 70 8.432 -1.534 6.567 1.00 0.00 N ATOM 656 CA ALA A 70 8.256 -1.568 5.110 1.00 0.00 C ATOM 657 C ALA A 70 8.325 -2.981 4.537 1.00 0.00 C ATOM 658 O ALA A 70 7.545 -3.310 3.654 1.00 0.00 O ATOM 659 CB ALA A 70 9.302 -0.672 4.426 1.00 0.00 C ATOM 0 H ALA A 70 9.253 -1.003 6.857 1.00 0.00 H new ATOM 0 HA ALA A 70 7.255 -1.189 4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.160 -0.706 3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.186 0.354 4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.303 -1.028 4.672 1.00 0.00 H new ATOM 665 N ALA A 71 9.263 -3.795 5.058 1.00 0.00 N ATOM 666 CA ALA A 71 9.514 -5.169 4.572 1.00 0.00 C ATOM 667 C ALA A 71 8.256 -6.054 4.676 1.00 0.00 C ATOM 668 O ALA A 71 7.886 -6.738 3.714 1.00 0.00 O ATOM 669 CB ALA A 71 10.686 -5.791 5.349 1.00 0.00 C ATOM 0 H ALA A 71 9.870 -3.519 5.830 1.00 0.00 H new ATOM 0 HA ALA A 71 9.776 -5.111 3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.866 -6.803 4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.582 -5.188 5.201 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.442 -5.824 6.411 1.00 0.00 H new ATOM 675 N HIS A 72 7.600 -5.994 5.844 1.00 0.00 N ATOM 676 CA HIS A 72 6.398 -6.795 6.141 1.00 0.00 C ATOM 677 C HIS A 72 5.212 -6.358 5.262 1.00 0.00 C ATOM 678 O HIS A 72 4.577 -7.197 4.603 1.00 0.00 O ATOM 679 CB HIS A 72 6.059 -6.670 7.643 1.00 0.00 C ATOM 680 CG HIS A 72 4.872 -7.474 8.113 1.00 0.00 C ATOM 681 ND1 HIS A 72 4.958 -8.804 8.466 1.00 0.00 N ATOM 682 CD2 HIS A 72 3.569 -7.130 8.297 1.00 0.00 C ATOM 683 CE1 HIS A 72 3.773 -9.236 8.846 1.00 0.00 C ATOM 684 NE2 HIS A 72 2.912 -8.240 8.755 1.00 0.00 N ATOM 0 H HIS A 72 7.887 -5.388 6.613 1.00 0.00 H new ATOM 0 HA HIS A 72 6.599 -7.841 5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 72 6.932 -6.973 8.221 1.00 0.00 H new ATOM 0 HB3 HIS A 72 5.876 -5.620 7.870 1.00 0.00 H new ATOM 0 HD2 HIS A 72 3.133 -6.159 8.115 1.00 0.00 H new ATOM 0 HE1 HIS A 72 3.544 -10.238 9.177 1.00 0.00 H new ATOM 0 HE2 HIS A 72 1.920 -8.289 8.988 1.00 0.00 H new ATOM 693 N ILE A 73 4.945 -5.036 5.245 1.00 0.00 N ATOM 694 CA ILE A 73 3.849 -4.450 4.439 1.00 0.00 C ATOM 695 C ILE A 73 4.063 -4.753 2.935 1.00 0.00 C ATOM 696 O ILE A 73 3.104 -5.039 2.204 1.00 0.00 O ATOM 697 CB ILE A 73 3.730 -2.894 4.650 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.488 -2.522 6.151 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.614 -2.289 3.751 1.00 0.00 C ATOM 700 CD1 ILE A 73 2.150 -2.979 6.720 1.00 0.00 C ATOM 0 H ILE A 73 5.475 -4.350 5.782 1.00 0.00 H new ATOM 0 HA ILE A 73 2.920 -4.909 4.778 1.00 0.00 H new ATOM 0 HB ILE A 73 4.685 -2.460 4.354 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.288 -2.956 6.751 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.561 -1.440 6.258 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.555 -1.214 3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.846 -2.481 2.704 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.657 -2.748 4.000 1.00 0.00 H new ATOM 0 HD11 ILE A 73 2.076 -2.675 7.764 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.339 -2.525 6.151 1.00 0.00 H new ATOM 0 HD13 ILE A 73 2.077 -4.064 6.652 1.00 0.00 H new ATOM 712 N ALA A 74 5.343 -4.720 2.513 1.00 0.00 N ATOM 713 CA ALA A 74 5.756 -4.970 1.117 1.00 0.00 C ATOM 714 C ALA A 74 5.423 -6.398 0.674 1.00 0.00 C ATOM 715 O ALA A 74 5.032 -6.610 -0.476 1.00 0.00 O ATOM 716 CB ALA A 74 7.252 -4.691 0.926 1.00 0.00 C ATOM 0 H ALA A 74 6.125 -4.518 3.136 1.00 0.00 H new ATOM 0 HA ALA A 74 5.190 -4.283 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.529 -4.883 -0.111 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.462 -3.650 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.830 -5.341 1.582 1.00 0.00 H new ATOM 722 N GLU A 75 5.584 -7.364 1.598 1.00 0.00 N ATOM 723 CA GLU A 75 5.233 -8.775 1.347 1.00 0.00 C ATOM 724 C GLU A 75 3.716 -8.938 1.134 1.00 0.00 C ATOM 725 O GLU A 75 3.290 -9.739 0.304 1.00 0.00 O ATOM 726 CB GLU A 75 5.730 -9.685 2.501 1.00 0.00 C ATOM 727 CG GLU A 75 7.263 -9.754 2.649 1.00 0.00 C ATOM 728 CD GLU A 75 7.973 -10.307 1.394 1.00 0.00 C ATOM 729 OE1 GLU A 75 7.883 -11.524 1.135 1.00 0.00 O ATOM 730 OE2 GLU A 75 8.616 -9.527 0.661 1.00 0.00 O ATOM 0 H GLU A 75 5.958 -7.191 2.531 1.00 0.00 H new ATOM 0 HA GLU A 75 5.736 -9.086 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.303 -9.327 3.438 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.348 -10.693 2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.646 -8.756 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.511 -10.382 3.505 1.00 0.00 H new ATOM 737 N ILE A 76 2.923 -8.144 1.869 1.00 0.00 N ATOM 738 CA ILE A 76 1.442 -8.176 1.785 1.00 0.00 C ATOM 739 C ILE A 76 0.939 -7.651 0.415 1.00 0.00 C ATOM 740 O ILE A 76 0.117 -8.301 -0.247 1.00 0.00 O ATOM 741 CB ILE A 76 0.802 -7.333 2.945 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.331 -7.822 4.327 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.746 -7.379 2.891 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.967 -6.929 5.490 1.00 0.00 C ATOM 0 H ILE A 76 3.281 -7.462 2.538 1.00 0.00 H new ATOM 0 HA ILE A 76 1.133 -9.216 1.887 1.00 0.00 H new ATOM 0 HB ILE A 76 1.100 -6.293 2.811 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.941 -8.822 4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.417 -7.907 4.277 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.156 -6.785 3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.089 -6.973 1.939 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.083 -8.411 2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.376 -7.346 6.411 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.380 -5.933 5.328 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.118 -6.863 5.572 1.00 0.00 H new ATOM 756 N ILE A 77 1.450 -6.475 0.004 1.00 0.00 N ATOM 757 CA ILE A 77 1.019 -5.793 -1.242 1.00 0.00 C ATOM 758 C ILE A 77 1.526 -6.538 -2.502 1.00 0.00 C ATOM 759 O ILE A 77 0.812 -6.614 -3.515 1.00 0.00 O ATOM 760 CB ILE A 77 1.458 -4.272 -1.247 1.00 0.00 C ATOM 761 CG1 ILE A 77 1.055 -3.544 -2.573 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.967 -4.109 -0.970 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.520 -2.098 -2.665 1.00 0.00 C ATOM 0 H ILE A 77 2.170 -5.969 0.520 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.070 -5.818 -1.270 1.00 0.00 H new ATOM 0 HB ILE A 77 0.914 -3.794 -0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 77 1.466 -4.099 -3.417 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.030 -3.571 -2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.227 -3.051 -0.982 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.205 -4.530 0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.537 -4.631 -1.739 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.198 -1.672 -3.615 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.089 -1.524 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.607 -2.061 -2.601 1.00 0.00 H new ATOM 775 N THR A 78 2.742 -7.122 -2.427 1.00 0.00 N ATOM 776 CA THR A 78 3.302 -7.920 -3.540 1.00 0.00 C ATOM 777 C THR A 78 2.545 -9.266 -3.661 1.00 0.00 C ATOM 778 O THR A 78 2.426 -9.822 -4.757 1.00 0.00 O ATOM 779 CB THR A 78 4.859 -8.135 -3.420 1.00 0.00 C ATOM 780 OG1 THR A 78 5.395 -8.543 -4.695 1.00 0.00 O ATOM 781 CG2 THR A 78 5.251 -9.181 -2.361 1.00 0.00 C ATOM 0 H THR A 78 3.352 -7.056 -1.612 1.00 0.00 H new ATOM 0 HA THR A 78 3.155 -7.350 -4.457 1.00 0.00 H new ATOM 0 HB THR A 78 5.277 -7.179 -3.105 1.00 0.00 H new ATOM 0 HG1 THR A 78 6.363 -8.674 -4.616 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.336 -9.279 -2.331 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.888 -8.863 -1.384 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.807 -10.143 -2.618 1.00 0.00 H new ATOM 789 N ALA A 79 2.014 -9.763 -2.514 1.00 0.00 N ATOM 790 CA ALA A 79 1.151 -10.959 -2.465 1.00 0.00 C ATOM 791 C ALA A 79 -0.214 -10.684 -3.131 1.00 0.00 C ATOM 792 O ALA A 79 -0.858 -11.606 -3.642 1.00 0.00 O ATOM 793 CB ALA A 79 0.959 -11.432 -1.017 1.00 0.00 C ATOM 0 H ALA A 79 2.176 -9.341 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 79 1.647 -11.753 -3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.320 -12.315 -1.004 1.00 0.00 H new ATOM 0 HB2 ALA A 79 1.928 -11.680 -0.584 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.493 -10.638 -0.434 1.00 0.00 H new ATOM 799 N ALA A 80 -0.634 -9.398 -3.126 1.00 0.00 N ATOM 800 CA ALA A 80 -1.852 -8.933 -3.828 1.00 0.00 C ATOM 801 C ALA A 80 -1.630 -8.827 -5.358 1.00 0.00 C ATOM 802 O ALA A 80 -2.559 -8.506 -6.106 1.00 0.00 O ATOM 803 CB ALA A 80 -2.316 -7.590 -3.245 1.00 0.00 C ATOM 0 H ALA A 80 -0.138 -8.654 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.635 -9.675 -3.670 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.212 -7.257 -3.768 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.538 -7.711 -2.185 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.527 -6.848 -3.368 1.00 0.00 H new ATOM 809 N GLY A 81 -0.388 -9.097 -5.807 1.00 0.00 N ATOM 810 CA GLY A 81 -0.048 -9.134 -7.231 1.00 0.00 C ATOM 811 C GLY A 81 0.504 -7.814 -7.746 1.00 0.00 C ATOM 812 O GLY A 81 0.585 -7.618 -8.959 1.00 0.00 O ATOM 0 H GLY A 81 0.400 -9.294 -5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.687 -9.920 -7.403 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -0.937 -9.398 -7.804 1.00 0.00 H new ATOM 816 N TYR A 82 0.860 -6.887 -6.827 1.00 0.00 N ATOM 817 CA TYR A 82 1.427 -5.564 -7.186 1.00 0.00 C ATOM 818 C TYR A 82 2.722 -5.323 -6.407 1.00 0.00 C ATOM 819 O TYR A 82 2.688 -5.065 -5.200 1.00 0.00 O ATOM 820 CB TYR A 82 0.391 -4.441 -6.917 1.00 0.00 C ATOM 821 CG TYR A 82 -0.867 -4.603 -7.779 1.00 0.00 C ATOM 822 CD1 TYR A 82 -0.836 -4.301 -9.144 1.00 0.00 C ATOM 823 CD2 TYR A 82 -2.060 -5.105 -7.250 1.00 0.00 C ATOM 824 CE1 TYR A 82 -1.940 -4.496 -9.939 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.166 -5.291 -8.048 1.00 0.00 C ATOM 826 CZ TYR A 82 -3.102 -4.986 -9.390 1.00 0.00 C ATOM 827 OH TYR A 82 -4.202 -5.189 -10.191 1.00 0.00 O ATOM 0 H TYR A 82 0.764 -7.032 -5.822 1.00 0.00 H new ATOM 0 HA TYR A 82 1.662 -5.552 -8.250 1.00 0.00 H new ATOM 0 HB2 TYR A 82 0.112 -4.449 -5.863 1.00 0.00 H new ATOM 0 HB3 TYR A 82 0.846 -3.471 -7.118 1.00 0.00 H new ATOM 0 HD1 TYR A 82 0.070 -3.908 -9.581 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.114 -5.350 -6.200 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -1.895 -4.265 -10.993 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.082 -5.675 -7.623 1.00 0.00 H new ATOM 0 HH TYR A 82 -4.940 -5.540 -9.650 1.00 0.00 H new ATOM 837 N THR A 83 3.859 -5.431 -7.113 1.00 0.00 N ATOM 838 CA THR A 83 5.191 -5.273 -6.521 1.00 0.00 C ATOM 839 C THR A 83 5.505 -3.770 -6.272 1.00 0.00 C ATOM 840 O THR A 83 5.399 -2.948 -7.195 1.00 0.00 O ATOM 841 CB THR A 83 6.306 -5.944 -7.415 1.00 0.00 C ATOM 842 OG1 THR A 83 7.607 -5.760 -6.822 1.00 0.00 O ATOM 843 CG2 THR A 83 6.329 -5.411 -8.863 1.00 0.00 C ATOM 0 H THR A 83 3.877 -5.631 -8.113 1.00 0.00 H new ATOM 0 HA THR A 83 5.191 -5.787 -5.560 1.00 0.00 H new ATOM 0 HB THR A 83 6.057 -7.004 -7.461 1.00 0.00 H new ATOM 0 HG1 THR A 83 8.287 -6.183 -7.387 1.00 0.00 H new ATOM 0 HG21 THR A 83 7.118 -5.913 -9.423 1.00 0.00 H new ATOM 0 HG22 THR A 83 5.367 -5.605 -9.337 1.00 0.00 H new ATOM 0 HG23 THR A 83 6.519 -4.338 -8.853 1.00 0.00 H new ATOM 851 N PRO A 84 5.841 -3.372 -5.002 1.00 0.00 N ATOM 852 CA PRO A 84 6.385 -2.029 -4.703 1.00 0.00 C ATOM 853 C PRO A 84 7.891 -1.941 -5.048 1.00 0.00 C ATOM 854 O PRO A 84 8.522 -2.950 -5.407 1.00 0.00 O ATOM 855 CB PRO A 84 6.125 -1.891 -3.184 1.00 0.00 C ATOM 856 CG PRO A 84 6.251 -3.292 -2.667 1.00 0.00 C ATOM 857 CD PRO A 84 5.685 -4.183 -3.756 1.00 0.00 C ATOM 0 HA PRO A 84 5.926 -1.231 -5.287 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.849 -1.225 -2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 84 5.136 -1.479 -2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.292 -3.541 -2.459 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.701 -3.416 -1.734 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.228 -5.126 -3.823 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.640 -4.429 -3.568 1.00 0.00 H new ATOM 865 N GLU A 85 8.458 -0.733 -4.934 1.00 0.00 N ATOM 866 CA GLU A 85 9.860 -0.461 -5.278 1.00 0.00 C ATOM 867 C GLU A 85 10.560 0.219 -4.076 1.00 0.00 C ATOM 868 O GLU A 85 10.311 1.418 -3.824 1.00 0.00 O ATOM 869 CB GLU A 85 9.927 0.406 -6.571 1.00 0.00 C ATOM 870 CG GLU A 85 11.356 0.719 -7.076 1.00 0.00 C ATOM 871 CD GLU A 85 12.207 -0.546 -7.315 1.00 0.00 C ATOM 872 OE1 GLU A 85 11.882 -1.326 -8.234 1.00 0.00 O ATOM 873 OE2 GLU A 85 13.205 -0.760 -6.594 1.00 0.00 O ATOM 874 OXT GLU A 85 11.332 -0.456 -3.365 1.00 0.00 O ATOM 0 H GLU A 85 7.954 0.088 -4.599 1.00 0.00 H new ATOM 0 HA GLU A 85 10.388 -1.392 -5.486 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.382 -0.108 -7.363 1.00 0.00 H new ATOM 0 HB3 GLU A 85 9.409 1.347 -6.386 1.00 0.00 H new ATOM 0 HG2 GLU A 85 11.290 1.286 -8.005 1.00 0.00 H new ATOM 0 HG3 GLU A 85 11.860 1.356 -6.349 1.00 0.00 H new TER 881 GLU A 85