USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 605 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 MET CE :methyl 148:sc= -0.571 (180deg=-2.85!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.235 K(o=-0.24,f=-2!) USER MOD Single : A 7 GLN : amide:sc= -0.938 X(o=-0.94,f=-0.94!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 46 MET CE :methyl -139:sc= -0.132 (180deg=-1.56!) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.184 K(o=-0.18,f=-4.9!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 180:sc= -1.42 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.863! USER MOD Single : A 81 MET CE :methyl -144:sc= -4.23 (180deg=-9.32!) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.245 K(o=-0.25,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 24 N MET A 3 -12.374 -3.712 -7.575 1.00 0.00 N ATOM 25 CA MET A 3 -11.317 -3.734 -6.526 1.00 0.00 C ATOM 26 C MET A 3 -11.466 -4.997 -5.676 1.00 0.00 C ATOM 27 O MET A 3 -10.502 -5.528 -5.162 1.00 0.00 O ATOM 28 CB MET A 3 -11.464 -2.500 -5.635 1.00 0.00 C ATOM 29 CG MET A 3 -12.943 -2.282 -5.305 1.00 0.00 C ATOM 30 SD MET A 3 -13.172 -2.316 -3.510 1.00 0.00 S ATOM 31 CE MET A 3 -11.871 -1.131 -3.091 1.00 0.00 C ATOM 0 HA MET A 3 -10.335 -3.730 -6.998 1.00 0.00 H new ATOM 0 HB2 MET A 3 -10.891 -2.631 -4.717 1.00 0.00 H new ATOM 0 HB3 MET A 3 -11.060 -1.623 -6.141 1.00 0.00 H new ATOM 0 HG2 MET A 3 -13.279 -1.326 -5.707 1.00 0.00 H new ATOM 0 HG3 MET A 3 -13.549 -3.057 -5.774 1.00 0.00 H new ATOM 0 HE1 MET A 3 -12.159 -0.574 -2.199 1.00 0.00 H new ATOM 0 HE2 MET A 3 -10.940 -1.665 -2.900 1.00 0.00 H new ATOM 0 HE3 MET A 3 -11.729 -0.439 -3.921 1.00 0.00 H new ATOM 41 N THR A 4 -12.669 -5.478 -5.522 1.00 0.00 N ATOM 42 CA THR A 4 -12.885 -6.704 -4.703 1.00 0.00 C ATOM 43 C THR A 4 -11.899 -7.794 -5.130 1.00 0.00 C ATOM 44 O THR A 4 -10.865 -7.979 -4.518 1.00 0.00 O ATOM 45 CB THR A 4 -14.318 -7.204 -4.909 1.00 0.00 C ATOM 46 OG1 THR A 4 -15.219 -6.350 -4.219 1.00 0.00 O ATOM 47 CG2 THR A 4 -14.447 -8.628 -4.369 1.00 0.00 C ATOM 0 H THR A 4 -13.513 -5.074 -5.929 1.00 0.00 H new ATOM 0 HA THR A 4 -12.725 -6.468 -3.651 1.00 0.00 H new ATOM 0 HB THR A 4 -14.555 -7.200 -5.973 1.00 0.00 H new ATOM 0 HG1 THR A 4 -16.137 -6.667 -4.351 1.00 0.00 H new ATOM 0 HG21 THR A 4 -15.467 -8.982 -4.516 1.00 0.00 H new ATOM 0 HG22 THR A 4 -13.756 -9.282 -4.900 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.210 -8.637 -3.305 1.00 0.00 H new ATOM 55 N ASP A 5 -12.216 -8.519 -6.172 1.00 0.00 N ATOM 56 CA ASP A 5 -11.304 -9.604 -6.641 1.00 0.00 C ATOM 57 C ASP A 5 -9.853 -9.129 -6.552 1.00 0.00 C ATOM 58 O ASP A 5 -8.942 -9.911 -6.370 1.00 0.00 O ATOM 59 CB ASP A 5 -11.640 -9.956 -8.092 1.00 0.00 C ATOM 60 CG ASP A 5 -12.172 -11.389 -8.158 1.00 0.00 C ATOM 61 OD1 ASP A 5 -11.567 -12.252 -7.544 1.00 0.00 O ATOM 62 OD2 ASP A 5 -13.174 -11.597 -8.821 1.00 0.00 O ATOM 0 H ASP A 5 -13.069 -8.406 -6.719 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.433 -10.485 -6.013 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.384 -9.262 -8.483 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.752 -9.857 -8.717 1.00 0.00 H new ATOM 67 N GLN A 6 -9.637 -7.849 -6.671 1.00 0.00 N ATOM 68 CA GLN A 6 -8.252 -7.311 -6.589 1.00 0.00 C ATOM 69 C GLN A 6 -7.609 -7.745 -5.269 1.00 0.00 C ATOM 70 O GLN A 6 -6.592 -8.411 -5.250 1.00 0.00 O ATOM 71 CB GLN A 6 -8.305 -5.784 -6.646 1.00 0.00 C ATOM 72 CG GLN A 6 -6.986 -5.245 -7.204 1.00 0.00 C ATOM 73 CD GLN A 6 -7.200 -3.827 -7.739 1.00 0.00 C ATOM 74 OE1 GLN A 6 -8.240 -3.524 -8.290 1.00 0.00 O ATOM 75 NE2 GLN A 6 -6.253 -2.941 -7.600 1.00 0.00 N ATOM 0 H GLN A 6 -10.364 -7.150 -6.822 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.662 -7.694 -7.422 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.136 -5.462 -7.274 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.483 -5.379 -5.650 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.224 -5.240 -6.425 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.623 -5.895 -8.000 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.380 -3.196 -7.137 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -6.385 -1.993 -7.954 1.00 0.00 H new ATOM 84 N GLN A 7 -8.191 -7.368 -4.162 1.00 0.00 N ATOM 85 CA GLN A 7 -7.613 -7.751 -2.842 1.00 0.00 C ATOM 86 C GLN A 7 -7.719 -9.266 -2.651 1.00 0.00 C ATOM 87 O GLN A 7 -7.138 -9.827 -1.743 1.00 0.00 O ATOM 88 CB GLN A 7 -8.385 -7.045 -1.727 1.00 0.00 C ATOM 89 CG GLN A 7 -9.835 -7.538 -1.716 1.00 0.00 C ATOM 90 CD GLN A 7 -10.349 -7.583 -0.276 1.00 0.00 C ATOM 91 OE1 GLN A 7 -9.771 -6.982 0.607 1.00 0.00 O ATOM 92 NE2 GLN A 7 -11.421 -8.274 -0.001 1.00 0.00 N ATOM 0 H GLN A 7 -9.044 -6.810 -4.115 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.564 -7.455 -2.808 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.915 -7.243 -0.764 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.358 -5.966 -1.879 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -10.460 -6.876 -2.316 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.897 -8.529 -2.166 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.907 -8.779 -0.743 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.774 -8.309 0.955 1.00 0.00 H new ATOM 101 N ALA A 8 -8.457 -9.932 -3.494 1.00 0.00 N ATOM 102 CA ALA A 8 -8.600 -11.408 -3.355 1.00 0.00 C ATOM 103 C ALA A 8 -7.337 -12.099 -3.873 1.00 0.00 C ATOM 104 O ALA A 8 -7.027 -13.212 -3.498 1.00 0.00 O ATOM 105 CB ALA A 8 -9.809 -11.880 -4.166 1.00 0.00 C ATOM 0 H ALA A 8 -8.968 -9.518 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.744 -11.660 -2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.915 -12.960 -4.066 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.710 -11.391 -3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.664 -11.626 -5.216 1.00 0.00 H new ATOM 111 N GLU A 9 -6.605 -11.447 -4.735 1.00 0.00 N ATOM 112 CA GLU A 9 -5.363 -12.067 -5.279 1.00 0.00 C ATOM 113 C GLU A 9 -4.191 -11.771 -4.343 1.00 0.00 C ATOM 114 O GLU A 9 -3.231 -12.514 -4.278 1.00 0.00 O ATOM 115 CB GLU A 9 -5.066 -11.487 -6.662 1.00 0.00 C ATOM 116 CG GLU A 9 -5.791 -12.305 -7.732 1.00 0.00 C ATOM 117 CD GLU A 9 -5.151 -12.040 -9.097 1.00 0.00 C ATOM 118 OE1 GLU A 9 -4.039 -11.539 -9.118 1.00 0.00 O ATOM 119 OE2 GLU A 9 -5.783 -12.342 -10.095 1.00 0.00 O ATOM 0 H GLU A 9 -6.813 -10.512 -5.086 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.502 -13.145 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.387 -10.446 -6.707 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.992 -11.498 -6.848 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.736 -13.367 -7.493 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.847 -12.038 -7.756 1.00 0.00 H new ATOM 126 N ALA A 10 -4.255 -10.687 -3.619 1.00 0.00 N ATOM 127 CA ALA A 10 -3.139 -10.343 -2.693 1.00 0.00 C ATOM 128 C ALA A 10 -3.254 -11.185 -1.420 1.00 0.00 C ATOM 129 O ALA A 10 -2.286 -11.749 -0.951 1.00 0.00 O ATOM 130 CB ALA A 10 -3.218 -8.859 -2.331 1.00 0.00 C ATOM 0 H ALA A 10 -5.031 -10.025 -3.629 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.186 -10.549 -3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.402 -8.606 -1.654 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.137 -8.259 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.171 -8.654 -1.844 1.00 0.00 H new ATOM 136 N ARG A 11 -4.427 -11.271 -0.857 1.00 0.00 N ATOM 137 CA ARG A 11 -4.598 -12.075 0.386 1.00 0.00 C ATOM 138 C ARG A 11 -4.290 -13.544 0.090 1.00 0.00 C ATOM 139 O ARG A 11 -3.868 -14.287 0.954 1.00 0.00 O ATOM 140 CB ARG A 11 -6.040 -11.944 0.881 1.00 0.00 C ATOM 141 CG ARG A 11 -6.053 -11.212 2.224 1.00 0.00 C ATOM 142 CD ARG A 11 -7.454 -10.663 2.493 1.00 0.00 C ATOM 143 NE ARG A 11 -8.013 -11.306 3.715 1.00 0.00 N ATOM 144 CZ ARG A 11 -9.150 -11.942 3.656 1.00 0.00 C ATOM 145 NH1 ARG A 11 -9.486 -12.578 2.567 1.00 0.00 N ATOM 146 NH2 ARG A 11 -9.952 -11.941 4.685 1.00 0.00 N ATOM 0 H ARG A 11 -5.274 -10.820 -1.203 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.915 -11.710 1.153 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.638 -11.398 0.151 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.490 -12.931 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.758 -11.892 3.023 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.328 -10.398 2.214 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.413 -9.582 2.624 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.102 -10.856 1.638 1.00 0.00 H new ATOM 0 HE ARG A 11 -7.506 -11.249 4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.859 -12.578 1.762 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.375 -13.075 2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.690 -11.443 5.536 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.841 -12.438 4.639 1.00 0.00 H new ATOM 160 N ALA A 12 -4.498 -13.968 -1.126 1.00 0.00 N ATOM 161 CA ALA A 12 -4.215 -15.388 -1.478 1.00 0.00 C ATOM 162 C ALA A 12 -2.783 -15.737 -1.067 1.00 0.00 C ATOM 163 O ALA A 12 -2.560 -16.528 -0.172 1.00 0.00 O ATOM 164 CB ALA A 12 -4.373 -15.581 -2.988 1.00 0.00 C ATOM 0 H ALA A 12 -4.851 -13.393 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.914 -16.039 -0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.166 -16.620 -3.246 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.392 -15.330 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.673 -14.931 -3.513 1.00 0.00 H new ATOM 170 N PHE A 13 -1.810 -15.152 -1.711 1.00 0.00 N ATOM 171 CA PHE A 13 -0.394 -15.450 -1.356 1.00 0.00 C ATOM 172 C PHE A 13 -0.108 -14.947 0.061 1.00 0.00 C ATOM 173 O PHE A 13 0.707 -15.499 0.773 1.00 0.00 O ATOM 174 CB PHE A 13 0.538 -14.745 -2.344 1.00 0.00 C ATOM 175 CG PHE A 13 1.973 -14.982 -1.938 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.383 -16.255 -1.522 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.893 -13.928 -1.976 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.714 -16.473 -1.145 1.00 0.00 C ATOM 179 CE2 PHE A 13 4.224 -14.145 -1.598 1.00 0.00 C ATOM 180 CZ PHE A 13 4.634 -15.418 -1.183 1.00 0.00 C ATOM 0 H PHE A 13 -1.935 -14.480 -2.468 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.226 -16.526 -1.402 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.367 -15.121 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.326 -13.676 -2.362 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.673 -17.068 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.576 -12.947 -2.297 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.031 -17.455 -0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.934 -13.331 -1.627 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.660 -15.586 -0.892 1.00 0.00 H new ATOM 190 N LEU A 14 -0.772 -13.903 0.473 1.00 0.00 N ATOM 191 CA LEU A 14 -0.539 -13.363 1.843 1.00 0.00 C ATOM 192 C LEU A 14 -1.470 -14.066 2.832 1.00 0.00 C ATOM 193 O LEU A 14 -2.501 -13.543 3.203 1.00 0.00 O ATOM 194 CB LEU A 14 -0.824 -11.860 1.853 1.00 0.00 C ATOM 195 CG LEU A 14 -0.033 -11.181 0.734 1.00 0.00 C ATOM 196 CD1 LEU A 14 -0.637 -9.807 0.443 1.00 0.00 C ATOM 197 CD2 LEU A 14 1.424 -11.015 1.171 1.00 0.00 C ATOM 0 H LEU A 14 -1.466 -13.400 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 14 0.497 -13.538 2.132 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.891 -11.681 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.548 -11.434 2.818 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.076 -11.794 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.073 -9.323 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.676 -9.924 0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.594 -9.193 1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.990 -10.531 0.375 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.466 -10.401 2.071 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.855 -11.994 1.379 1.00 0.00 H new ATOM 209 N SER A 15 -1.112 -15.249 3.257 1.00 0.00 N ATOM 210 CA SER A 15 -1.971 -15.996 4.223 1.00 0.00 C ATOM 211 C SER A 15 -2.542 -15.034 5.266 1.00 0.00 C ATOM 212 O SER A 15 -1.955 -14.017 5.577 1.00 0.00 O ATOM 213 CB SER A 15 -1.132 -17.063 4.926 1.00 0.00 C ATOM 214 OG SER A 15 -0.742 -18.051 3.980 1.00 0.00 O ATOM 0 H SER A 15 -0.259 -15.732 2.976 1.00 0.00 H new ATOM 0 HA SER A 15 -2.792 -16.467 3.682 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.251 -16.609 5.380 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.706 -17.521 5.732 1.00 0.00 H new ATOM 0 HG SER A 15 -0.202 -18.736 4.426 1.00 0.00 H new ATOM 220 N GLU A 16 -3.684 -15.352 5.811 1.00 0.00 N ATOM 221 CA GLU A 16 -4.299 -14.464 6.836 1.00 0.00 C ATOM 222 C GLU A 16 -3.271 -14.160 7.929 1.00 0.00 C ATOM 223 O GLU A 16 -2.919 -13.021 8.165 1.00 0.00 O ATOM 224 CB GLU A 16 -5.508 -15.170 7.452 1.00 0.00 C ATOM 225 CG GLU A 16 -6.417 -14.142 8.126 1.00 0.00 C ATOM 226 CD GLU A 16 -7.169 -14.807 9.280 1.00 0.00 C ATOM 227 OE1 GLU A 16 -7.253 -16.024 9.283 1.00 0.00 O ATOM 228 OE2 GLU A 16 -7.647 -14.088 10.141 1.00 0.00 O ATOM 0 H GLU A 16 -4.219 -16.192 5.589 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.618 -13.531 6.371 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -6.060 -15.707 6.680 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.177 -15.910 8.181 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.825 -13.305 8.497 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.124 -13.736 7.403 1.00 0.00 H new ATOM 235 N GLU A 17 -2.788 -15.171 8.597 1.00 0.00 N ATOM 236 CA GLU A 17 -1.784 -14.945 9.676 1.00 0.00 C ATOM 237 C GLU A 17 -0.654 -14.057 9.147 1.00 0.00 C ATOM 238 O GLU A 17 -0.015 -13.341 9.891 1.00 0.00 O ATOM 239 CB GLU A 17 -1.204 -16.289 10.122 1.00 0.00 C ATOM 240 CG GLU A 17 -2.338 -17.204 10.588 1.00 0.00 C ATOM 241 CD GLU A 17 -2.371 -17.241 12.117 1.00 0.00 C ATOM 242 OE1 GLU A 17 -1.587 -17.981 12.689 1.00 0.00 O ATOM 243 OE2 GLU A 17 -3.177 -16.528 12.690 1.00 0.00 O ATOM 0 H GLU A 17 -3.045 -16.146 8.442 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.267 -14.455 10.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.662 -16.754 9.299 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.488 -16.138 10.930 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.292 -16.844 10.202 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.194 -18.209 10.193 1.00 0.00 H new ATOM 250 N MET A 18 -0.402 -14.103 7.867 1.00 0.00 N ATOM 251 CA MET A 18 0.687 -13.264 7.291 1.00 0.00 C ATOM 252 C MET A 18 0.350 -11.783 7.474 1.00 0.00 C ATOM 253 O MET A 18 1.178 -10.995 7.890 1.00 0.00 O ATOM 254 CB MET A 18 0.833 -13.574 5.800 1.00 0.00 C ATOM 255 CG MET A 18 2.102 -12.911 5.263 1.00 0.00 C ATOM 256 SD MET A 18 3.483 -14.077 5.366 1.00 0.00 S ATOM 257 CE MET A 18 4.409 -13.461 3.938 1.00 0.00 C ATOM 0 H MET A 18 -0.903 -14.685 7.196 1.00 0.00 H new ATOM 0 HA MET A 18 1.623 -13.486 7.804 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.879 -14.652 5.645 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.038 -13.211 5.255 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.952 -12.599 4.229 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.327 -12.013 5.838 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.318 -14.049 3.813 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.795 -13.547 3.041 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.672 -12.415 4.098 1.00 0.00 H new ATOM 267 N ILE A 19 -0.856 -11.396 7.166 1.00 0.00 N ATOM 268 CA ILE A 19 -1.242 -9.964 7.321 1.00 0.00 C ATOM 269 C ILE A 19 -1.403 -9.633 8.806 1.00 0.00 C ATOM 270 O ILE A 19 -1.218 -8.508 9.225 1.00 0.00 O ATOM 271 CB ILE A 19 -2.564 -9.713 6.598 1.00 0.00 C ATOM 272 CG1 ILE A 19 -2.509 -10.341 5.203 1.00 0.00 C ATOM 273 CG2 ILE A 19 -2.798 -8.207 6.469 1.00 0.00 C ATOM 274 CD1 ILE A 19 -3.606 -11.399 5.075 1.00 0.00 C ATOM 0 H ILE A 19 -1.592 -12.008 6.814 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.465 -9.331 6.892 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.379 -10.160 7.167 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.640 -9.572 4.441 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.532 -10.793 5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -3.741 -8.028 5.953 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.837 -7.758 7.462 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.983 -7.760 5.900 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.566 -11.846 4.082 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.455 -12.173 5.827 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.580 -10.933 5.225 1.00 0.00 H new ATOM 286 N ALA A 20 -1.748 -10.604 9.604 1.00 0.00 N ATOM 287 CA ALA A 20 -1.924 -10.346 11.061 1.00 0.00 C ATOM 288 C ALA A 20 -0.594 -9.892 11.666 1.00 0.00 C ATOM 289 O ALA A 20 -0.556 -9.070 12.559 1.00 0.00 O ATOM 290 CB ALA A 20 -2.387 -11.630 11.752 1.00 0.00 C ATOM 0 H ALA A 20 -1.916 -11.566 9.310 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.671 -9.565 11.204 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.516 -11.443 12.818 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.335 -11.953 11.323 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.640 -12.410 11.608 1.00 0.00 H new ATOM 296 N GLU A 21 0.499 -10.422 11.188 1.00 0.00 N ATOM 297 CA GLU A 21 1.825 -10.023 11.738 1.00 0.00 C ATOM 298 C GLU A 21 2.269 -8.700 11.108 1.00 0.00 C ATOM 299 O GLU A 21 2.725 -7.801 11.788 1.00 0.00 O ATOM 300 CB GLU A 21 2.856 -11.109 11.421 1.00 0.00 C ATOM 301 CG GLU A 21 3.586 -11.512 12.702 1.00 0.00 C ATOM 302 CD GLU A 21 5.081 -11.659 12.413 1.00 0.00 C ATOM 303 OE1 GLU A 21 5.579 -10.925 11.577 1.00 0.00 O ATOM 304 OE2 GLU A 21 5.704 -12.505 13.034 1.00 0.00 O ATOM 0 H GLU A 21 0.530 -11.115 10.440 1.00 0.00 H new ATOM 0 HA GLU A 21 1.745 -9.899 12.818 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.362 -11.977 10.983 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.570 -10.743 10.683 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.427 -10.761 13.476 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.184 -12.451 13.082 1.00 0.00 H new ATOM 311 N PHE A 22 2.146 -8.575 9.815 1.00 0.00 N ATOM 312 CA PHE A 22 2.566 -7.311 9.146 1.00 0.00 C ATOM 313 C PHE A 22 1.543 -6.210 9.433 1.00 0.00 C ATOM 314 O PHE A 22 1.750 -5.058 9.106 1.00 0.00 O ATOM 315 CB PHE A 22 2.656 -7.540 7.636 1.00 0.00 C ATOM 316 CG PHE A 22 3.665 -6.586 7.044 1.00 0.00 C ATOM 317 CD1 PHE A 22 5.025 -6.916 7.046 1.00 0.00 C ATOM 318 CD2 PHE A 22 3.239 -5.371 6.494 1.00 0.00 C ATOM 319 CE1 PHE A 22 5.961 -6.030 6.497 1.00 0.00 C ATOM 320 CE2 PHE A 22 4.175 -4.485 5.947 1.00 0.00 C ATOM 321 CZ PHE A 22 5.536 -4.814 5.949 1.00 0.00 C ATOM 0 H PHE A 22 1.773 -9.293 9.193 1.00 0.00 H new ATOM 0 HA PHE A 22 3.540 -7.007 9.529 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.948 -8.570 7.430 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.680 -7.387 7.175 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.353 -7.853 7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.189 -5.117 6.492 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.010 -6.285 6.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.847 -3.547 5.523 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.258 -4.130 5.528 1.00 0.00 H new ATOM 331 N LYS A 23 0.441 -6.554 10.039 1.00 0.00 N ATOM 332 CA LYS A 23 -0.593 -5.526 10.344 1.00 0.00 C ATOM 333 C LYS A 23 0.003 -4.451 11.257 1.00 0.00 C ATOM 334 O LYS A 23 -0.534 -3.369 11.390 1.00 0.00 O ATOM 335 CB LYS A 23 -1.778 -6.189 11.046 1.00 0.00 C ATOM 336 CG LYS A 23 -2.944 -5.202 11.115 1.00 0.00 C ATOM 337 CD LYS A 23 -3.017 -4.594 12.517 1.00 0.00 C ATOM 338 CE LYS A 23 -3.925 -5.452 13.398 1.00 0.00 C ATOM 339 NZ LYS A 23 -3.134 -6.014 14.529 1.00 0.00 N ATOM 0 H LYS A 23 0.212 -7.502 10.336 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.929 -5.066 9.415 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.079 -7.087 10.506 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.492 -6.502 12.050 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.812 -4.415 10.372 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.879 -5.710 10.879 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.019 -4.536 12.952 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.401 -3.575 12.464 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.751 -4.852 13.781 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.363 -6.259 12.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.752 -6.598 15.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.361 -6.600 14.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.737 -5.237 15.095 1.00 0.00 H new ATOM 353 N ALA A 24 1.108 -4.738 11.889 1.00 0.00 N ATOM 354 CA ALA A 24 1.732 -3.732 12.793 1.00 0.00 C ATOM 355 C ALA A 24 2.696 -2.852 11.993 1.00 0.00 C ATOM 356 O ALA A 24 2.564 -1.645 11.955 1.00 0.00 O ATOM 357 CB ALA A 24 2.501 -4.451 13.903 1.00 0.00 C ATOM 0 H ALA A 24 1.605 -5.626 11.818 1.00 0.00 H new ATOM 0 HA ALA A 24 0.953 -3.109 13.234 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.958 -3.715 14.565 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.815 -5.077 14.474 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.279 -5.074 13.462 1.00 0.00 H new ATOM 363 N ALA A 25 3.663 -3.448 11.353 1.00 0.00 N ATOM 364 CA ALA A 25 4.635 -2.647 10.557 1.00 0.00 C ATOM 365 C ALA A 25 3.879 -1.616 9.715 1.00 0.00 C ATOM 366 O ALA A 25 4.400 -0.570 9.385 1.00 0.00 O ATOM 367 CB ALA A 25 5.426 -3.579 9.637 1.00 0.00 C ATOM 0 H ALA A 25 3.823 -4.455 11.347 1.00 0.00 H new ATOM 0 HA ALA A 25 5.321 -2.131 11.229 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.138 -2.996 9.053 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.964 -4.313 10.238 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.740 -4.094 8.964 1.00 0.00 H new ATOM 373 N PHE A 26 2.654 -1.903 9.368 1.00 0.00 N ATOM 374 CA PHE A 26 1.867 -0.937 8.550 1.00 0.00 C ATOM 375 C PHE A 26 1.435 0.242 9.425 1.00 0.00 C ATOM 376 O PHE A 26 1.554 1.389 9.041 1.00 0.00 O ATOM 377 CB PHE A 26 0.627 -1.639 7.989 1.00 0.00 C ATOM 378 CG PHE A 26 -0.314 -0.610 7.404 1.00 0.00 C ATOM 379 CD1 PHE A 26 -1.292 -0.017 8.212 1.00 0.00 C ATOM 380 CD2 PHE A 26 -0.205 -0.250 6.055 1.00 0.00 C ATOM 381 CE1 PHE A 26 -2.164 0.935 7.670 1.00 0.00 C ATOM 382 CE2 PHE A 26 -1.076 0.703 5.514 1.00 0.00 C ATOM 383 CZ PHE A 26 -2.056 1.296 6.321 1.00 0.00 C ATOM 0 H PHE A 26 2.165 -2.763 9.615 1.00 0.00 H new ATOM 0 HA PHE A 26 2.482 -0.571 7.728 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.918 -2.358 7.223 1.00 0.00 H new ATOM 0 HB3 PHE A 26 0.125 -2.199 8.778 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -1.374 -0.294 9.253 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.550 -0.707 5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.920 1.391 8.292 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.993 0.981 4.474 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.728 2.031 5.903 1.00 0.00 H new ATOM 393 N ASP A 27 0.929 -0.029 10.598 1.00 0.00 N ATOM 394 CA ASP A 27 0.484 1.076 11.493 1.00 0.00 C ATOM 395 C ASP A 27 1.684 1.639 12.258 1.00 0.00 C ATOM 396 O ASP A 27 1.537 2.456 13.144 1.00 0.00 O ATOM 397 CB ASP A 27 -0.547 0.542 12.490 1.00 0.00 C ATOM 398 CG ASP A 27 -1.933 0.537 11.843 1.00 0.00 C ATOM 399 OD1 ASP A 27 -2.157 1.349 10.961 1.00 0.00 O ATOM 400 OD2 ASP A 27 -2.748 -0.279 12.242 1.00 0.00 O ATOM 0 H ASP A 27 0.805 -0.969 10.975 1.00 0.00 H new ATOM 0 HA ASP A 27 0.036 1.867 10.891 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.277 -0.467 12.802 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.556 1.162 13.387 1.00 0.00 H new ATOM 405 N MET A 28 2.872 1.210 11.926 1.00 0.00 N ATOM 406 CA MET A 28 4.073 1.726 12.641 1.00 0.00 C ATOM 407 C MET A 28 4.312 3.185 12.249 1.00 0.00 C ATOM 408 O MET A 28 4.883 3.954 12.996 1.00 0.00 O ATOM 409 CB MET A 28 5.295 0.888 12.259 1.00 0.00 C ATOM 410 CG MET A 28 6.019 0.438 13.529 1.00 0.00 C ATOM 411 SD MET A 28 7.766 0.898 13.425 1.00 0.00 S ATOM 412 CE MET A 28 7.845 1.838 14.969 1.00 0.00 C ATOM 0 H MET A 28 3.062 0.527 11.193 1.00 0.00 H new ATOM 0 HA MET A 28 3.911 1.661 13.717 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.987 0.020 11.676 1.00 0.00 H new ATOM 0 HB3 MET A 28 5.968 1.472 11.631 1.00 0.00 H new ATOM 0 HG2 MET A 28 5.562 0.900 14.404 1.00 0.00 H new ATOM 0 HG3 MET A 28 5.923 -0.641 13.652 1.00 0.00 H new ATOM 0 HE1 MET A 28 8.855 2.223 15.109 1.00 0.00 H new ATOM 0 HE2 MET A 28 7.142 2.670 14.925 1.00 0.00 H new ATOM 0 HE3 MET A 28 7.585 1.188 15.804 1.00 0.00 H new ATOM 422 N PHE A 29 3.876 3.574 11.082 1.00 0.00 N ATOM 423 CA PHE A 29 4.076 4.983 10.644 1.00 0.00 C ATOM 424 C PHE A 29 2.878 5.826 11.085 1.00 0.00 C ATOM 425 O PHE A 29 3.006 6.734 11.883 1.00 0.00 O ATOM 426 CB PHE A 29 4.197 5.029 9.119 1.00 0.00 C ATOM 427 CG PHE A 29 4.897 3.782 8.630 1.00 0.00 C ATOM 428 CD1 PHE A 29 6.231 3.546 8.982 1.00 0.00 C ATOM 429 CD2 PHE A 29 4.212 2.864 7.827 1.00 0.00 C ATOM 430 CE1 PHE A 29 6.880 2.390 8.531 1.00 0.00 C ATOM 431 CE2 PHE A 29 4.860 1.709 7.375 1.00 0.00 C ATOM 432 CZ PHE A 29 6.194 1.471 7.727 1.00 0.00 C ATOM 0 H PHE A 29 3.390 2.976 10.413 1.00 0.00 H new ATOM 0 HA PHE A 29 4.986 5.380 11.094 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.208 5.104 8.667 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.755 5.915 8.815 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.760 4.255 9.601 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.183 3.047 7.556 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.909 2.207 8.803 1.00 0.00 H new ATOM 0 HE2 PHE A 29 4.331 1.001 6.754 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.694 0.579 7.379 1.00 0.00 H new ATOM 442 N ASP A 30 1.715 5.534 10.573 1.00 0.00 N ATOM 443 CA ASP A 30 0.511 6.319 10.963 1.00 0.00 C ATOM 444 C ASP A 30 -0.167 5.653 12.164 1.00 0.00 C ATOM 445 O ASP A 30 -1.177 4.989 12.029 1.00 0.00 O ATOM 446 CB ASP A 30 -0.467 6.368 9.789 1.00 0.00 C ATOM 447 CG ASP A 30 -1.051 7.777 9.669 1.00 0.00 C ATOM 448 OD1 ASP A 30 -0.291 8.724 9.787 1.00 0.00 O ATOM 449 OD2 ASP A 30 -2.248 7.885 9.464 1.00 0.00 O ATOM 0 H ASP A 30 1.546 4.785 9.901 1.00 0.00 H new ATOM 0 HA ASP A 30 0.810 7.333 11.231 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.043 6.095 8.865 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.267 5.643 9.938 1.00 0.00 H new ATOM 454 N ALA A 31 0.377 5.829 13.335 1.00 0.00 N ATOM 455 CA ALA A 31 -0.236 5.209 14.543 1.00 0.00 C ATOM 456 C ALA A 31 -1.177 6.216 15.208 1.00 0.00 C ATOM 457 O ALA A 31 -2.259 5.877 15.643 1.00 0.00 O ATOM 458 CB ALA A 31 0.864 4.811 15.527 1.00 0.00 C ATOM 0 H ALA A 31 1.220 6.376 13.508 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.799 4.322 14.252 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.415 4.357 16.411 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.535 4.095 15.053 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.428 5.697 15.820 1.00 0.00 H new ATOM 464 N ASP A 32 -0.770 7.453 15.292 1.00 0.00 N ATOM 465 CA ASP A 32 -1.640 8.481 15.929 1.00 0.00 C ATOM 466 C ASP A 32 -2.602 9.058 14.887 1.00 0.00 C ATOM 467 O ASP A 32 -3.433 9.890 15.191 1.00 0.00 O ATOM 468 CB ASP A 32 -0.768 9.604 16.494 1.00 0.00 C ATOM 469 CG ASP A 32 -0.107 10.364 15.342 1.00 0.00 C ATOM 470 OD1 ASP A 32 -0.814 11.074 14.644 1.00 0.00 O ATOM 471 OD2 ASP A 32 1.094 10.226 15.178 1.00 0.00 O ATOM 0 H ASP A 32 0.127 7.796 14.947 1.00 0.00 H new ATOM 0 HA ASP A 32 -2.213 8.022 16.735 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -1.374 10.284 17.092 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.007 9.190 17.155 1.00 0.00 H new ATOM 476 N GLY A 33 -2.497 8.622 13.660 1.00 0.00 N ATOM 477 CA GLY A 33 -3.408 9.149 12.602 1.00 0.00 C ATOM 478 C GLY A 33 -4.697 8.326 12.580 1.00 0.00 C ATOM 479 O GLY A 33 -5.762 8.832 12.291 1.00 0.00 O ATOM 0 H GLY A 33 -1.822 7.926 13.345 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.637 10.197 12.794 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.918 9.103 11.629 1.00 0.00 H new ATOM 483 N GLY A 34 -4.609 7.060 12.884 1.00 0.00 N ATOM 484 CA GLY A 34 -5.830 6.206 12.880 1.00 0.00 C ATOM 485 C GLY A 34 -5.568 4.939 12.066 1.00 0.00 C ATOM 486 O GLY A 34 -6.041 3.870 12.396 1.00 0.00 O ATOM 0 H GLY A 34 -3.744 6.580 13.135 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.106 5.943 13.901 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.669 6.756 12.455 1.00 0.00 H new ATOM 490 N GLY A 35 -4.817 5.049 11.003 1.00 0.00 N ATOM 491 CA GLY A 35 -4.526 3.849 10.169 1.00 0.00 C ATOM 492 C GLY A 35 -4.675 4.205 8.689 1.00 0.00 C ATOM 493 O GLY A 35 -5.619 3.805 8.037 1.00 0.00 O ATOM 0 H GLY A 35 -4.393 5.918 10.677 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -3.516 3.492 10.368 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.207 3.039 10.429 1.00 0.00 H new ATOM 497 N ASP A 36 -3.750 4.954 8.152 1.00 0.00 N ATOM 498 CA ASP A 36 -3.843 5.333 6.713 1.00 0.00 C ATOM 499 C ASP A 36 -2.649 6.214 6.339 1.00 0.00 C ATOM 500 O ASP A 36 -2.066 6.876 7.175 1.00 0.00 O ATOM 501 CB ASP A 36 -5.144 6.101 6.474 1.00 0.00 C ATOM 502 CG ASP A 36 -5.309 7.174 7.553 1.00 0.00 C ATOM 503 OD1 ASP A 36 -5.812 6.846 8.614 1.00 0.00 O ATOM 504 OD2 ASP A 36 -4.931 8.305 7.297 1.00 0.00 O ATOM 0 H ASP A 36 -2.936 5.319 8.646 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.834 4.434 6.097 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.130 6.562 5.487 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.992 5.416 6.494 1.00 0.00 H new ATOM 509 N ILE A 37 -2.281 6.229 5.087 1.00 0.00 N ATOM 510 CA ILE A 37 -1.125 7.068 4.657 1.00 0.00 C ATOM 511 C ILE A 37 -1.535 7.922 3.455 1.00 0.00 C ATOM 512 O ILE A 37 -2.312 7.503 2.621 1.00 0.00 O ATOM 513 CB ILE A 37 0.044 6.163 4.263 1.00 0.00 C ATOM 514 CG1 ILE A 37 0.116 4.974 5.225 1.00 0.00 C ATOM 515 CG2 ILE A 37 1.352 6.955 4.335 1.00 0.00 C ATOM 516 CD1 ILE A 37 -0.826 3.868 4.744 1.00 0.00 C ATOM 0 H ILE A 37 -2.731 5.696 4.342 1.00 0.00 H new ATOM 0 HA ILE A 37 -0.821 7.717 5.479 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.106 5.801 3.246 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.138 4.598 5.279 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.161 5.290 6.231 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.184 6.309 4.054 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.303 7.802 3.651 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.502 7.318 5.352 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -0.774 3.022 5.429 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.847 4.248 4.713 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.529 3.545 3.746 1.00 0.00 H new ATOM 528 N SER A 38 -1.017 9.117 3.357 1.00 0.00 N ATOM 529 CA SER A 38 -1.380 9.993 2.206 1.00 0.00 C ATOM 530 C SER A 38 -0.333 9.847 1.100 1.00 0.00 C ATOM 531 O SER A 38 0.449 8.917 1.090 1.00 0.00 O ATOM 532 CB SER A 38 -1.430 11.451 2.667 1.00 0.00 C ATOM 533 OG SER A 38 -1.892 11.503 4.010 1.00 0.00 O ATOM 0 H SER A 38 -0.360 9.524 4.023 1.00 0.00 H new ATOM 0 HA SER A 38 -2.357 9.698 1.824 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.440 11.902 2.593 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.092 12.027 2.020 1.00 0.00 H new ATOM 0 HG SER A 38 -1.924 12.436 4.309 1.00 0.00 H new ATOM 539 N THR A 39 -0.314 10.759 0.167 1.00 0.00 N ATOM 540 CA THR A 39 0.680 10.673 -0.940 1.00 0.00 C ATOM 541 C THR A 39 2.000 11.306 -0.494 1.00 0.00 C ATOM 542 O THR A 39 3.068 10.876 -0.882 1.00 0.00 O ATOM 543 CB THR A 39 0.142 11.418 -2.164 1.00 0.00 C ATOM 544 OG1 THR A 39 -0.094 12.777 -1.824 1.00 0.00 O ATOM 545 CG2 THR A 39 -1.167 10.770 -2.621 1.00 0.00 C ATOM 0 H THR A 39 -0.944 11.560 0.123 1.00 0.00 H new ATOM 0 HA THR A 39 0.850 9.627 -1.196 1.00 0.00 H new ATOM 0 HB THR A 39 0.873 11.367 -2.971 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.437 13.255 -2.608 1.00 0.00 H new ATOM 0 HG21 THR A 39 -1.551 11.300 -3.493 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.985 9.727 -2.881 1.00 0.00 H new ATOM 0 HG23 THR A 39 -1.899 10.820 -1.815 1.00 0.00 H new ATOM 553 N LYS A 40 1.937 12.324 0.321 1.00 0.00 N ATOM 554 CA LYS A 40 3.190 12.981 0.790 1.00 0.00 C ATOM 555 C LYS A 40 3.900 12.066 1.790 1.00 0.00 C ATOM 556 O LYS A 40 5.111 11.980 1.816 1.00 0.00 O ATOM 557 CB LYS A 40 2.849 14.312 1.463 1.00 0.00 C ATOM 558 CG LYS A 40 2.001 14.053 2.709 1.00 0.00 C ATOM 559 CD LYS A 40 1.412 15.374 3.210 1.00 0.00 C ATOM 560 CE LYS A 40 0.640 15.128 4.507 1.00 0.00 C ATOM 561 NZ LYS A 40 1.107 16.081 5.553 1.00 0.00 N ATOM 0 H LYS A 40 1.073 12.729 0.682 1.00 0.00 H new ATOM 0 HA LYS A 40 3.845 13.166 -0.061 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.764 14.838 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.307 14.954 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.200 13.350 2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.611 13.596 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.208 16.098 3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.750 15.799 2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.429 15.255 4.336 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.790 14.102 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.582 15.913 6.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.123 15.939 5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.942 17.057 5.232 1.00 0.00 H new ATOM 575 N GLU A 41 3.156 11.377 2.612 1.00 0.00 N ATOM 576 CA GLU A 41 3.790 10.466 3.606 1.00 0.00 C ATOM 577 C GLU A 41 4.096 9.122 2.940 1.00 0.00 C ATOM 578 O GLU A 41 4.931 8.367 3.395 1.00 0.00 O ATOM 579 CB GLU A 41 2.833 10.247 4.780 1.00 0.00 C ATOM 580 CG GLU A 41 3.631 9.883 6.033 1.00 0.00 C ATOM 581 CD GLU A 41 3.749 11.110 6.939 1.00 0.00 C ATOM 582 OE1 GLU A 41 4.538 11.984 6.620 1.00 0.00 O ATOM 583 OE2 GLU A 41 3.049 11.155 7.937 1.00 0.00 O ATOM 0 H GLU A 41 2.137 11.406 2.638 1.00 0.00 H new ATOM 0 HA GLU A 41 4.716 10.912 3.970 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.248 11.149 4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.127 9.451 4.543 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.139 9.070 6.567 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.623 9.527 5.754 1.00 0.00 H new ATOM 590 N LEU A 42 3.422 8.821 1.862 1.00 0.00 N ATOM 591 CA LEU A 42 3.668 7.529 1.162 1.00 0.00 C ATOM 592 C LEU A 42 4.876 7.670 0.231 1.00 0.00 C ATOM 593 O LEU A 42 5.340 6.709 -0.350 1.00 0.00 O ATOM 594 CB LEU A 42 2.421 7.158 0.347 1.00 0.00 C ATOM 595 CG LEU A 42 2.773 6.099 -0.702 1.00 0.00 C ATOM 596 CD1 LEU A 42 1.568 5.187 -0.928 1.00 0.00 C ATOM 597 CD2 LEU A 42 3.141 6.791 -2.016 1.00 0.00 C ATOM 0 H LEU A 42 2.711 9.416 1.436 1.00 0.00 H new ATOM 0 HA LEU A 42 3.874 6.746 1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.643 6.780 1.010 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.019 8.046 -0.142 1.00 0.00 H new ATOM 0 HG LEU A 42 3.618 5.505 -0.353 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.817 4.433 -1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.302 4.697 0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.724 5.780 -1.279 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.392 6.040 -2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 42 2.295 7.383 -2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.999 7.444 -1.855 1.00 0.00 H new ATOM 609 N GLY A 43 5.390 8.862 0.082 1.00 0.00 N ATOM 610 CA GLY A 43 6.565 9.058 -0.815 1.00 0.00 C ATOM 611 C GLY A 43 7.807 9.382 0.018 1.00 0.00 C ATOM 612 O GLY A 43 8.925 9.196 -0.420 1.00 0.00 O ATOM 0 H GLY A 43 5.048 9.706 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.737 8.158 -1.406 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.366 9.867 -1.518 1.00 0.00 H new ATOM 616 N THR A 44 7.624 9.867 1.216 1.00 0.00 N ATOM 617 CA THR A 44 8.800 10.203 2.070 1.00 0.00 C ATOM 618 C THR A 44 9.398 8.919 2.648 1.00 0.00 C ATOM 619 O THR A 44 10.599 8.777 2.758 1.00 0.00 O ATOM 620 CB THR A 44 8.354 11.120 3.211 1.00 0.00 C ATOM 621 OG1 THR A 44 7.132 10.641 3.752 1.00 0.00 O ATOM 622 CG2 THR A 44 8.157 12.539 2.677 1.00 0.00 C ATOM 0 H THR A 44 6.714 10.045 1.640 1.00 0.00 H new ATOM 0 HA THR A 44 9.553 10.712 1.468 1.00 0.00 H new ATOM 0 HB THR A 44 9.116 11.129 3.990 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.846 11.227 4.484 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.839 13.193 3.489 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.096 12.905 2.263 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.395 12.532 1.898 1.00 0.00 H new ATOM 630 N VAL A 45 8.568 7.980 3.016 1.00 0.00 N ATOM 631 CA VAL A 45 9.090 6.706 3.582 1.00 0.00 C ATOM 632 C VAL A 45 10.014 6.044 2.561 1.00 0.00 C ATOM 633 O VAL A 45 11.057 5.521 2.899 1.00 0.00 O ATOM 634 CB VAL A 45 7.919 5.771 3.897 1.00 0.00 C ATOM 635 CG1 VAL A 45 8.454 4.413 4.353 1.00 0.00 C ATOM 636 CG2 VAL A 45 7.069 6.383 5.012 1.00 0.00 C ATOM 0 H VAL A 45 7.552 8.041 2.949 1.00 0.00 H new ATOM 0 HA VAL A 45 9.645 6.910 4.498 1.00 0.00 H new ATOM 0 HB VAL A 45 7.310 5.638 3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.619 3.749 4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 45 9.062 3.977 3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 45 9.063 4.544 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.234 5.720 5.239 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.680 6.515 5.905 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.686 7.351 4.688 1.00 0.00 H new ATOM 646 N MET A 46 9.645 6.071 1.309 1.00 0.00 N ATOM 647 CA MET A 46 10.509 5.454 0.266 1.00 0.00 C ATOM 648 C MET A 46 11.652 6.415 -0.060 1.00 0.00 C ATOM 649 O MET A 46 12.733 6.006 -0.435 1.00 0.00 O ATOM 650 CB MET A 46 9.683 5.193 -0.996 1.00 0.00 C ATOM 651 CG MET A 46 9.031 6.496 -1.458 1.00 0.00 C ATOM 652 SD MET A 46 8.467 6.316 -3.169 1.00 0.00 S ATOM 653 CE MET A 46 6.925 5.441 -2.806 1.00 0.00 C ATOM 0 H MET A 46 8.783 6.494 0.965 1.00 0.00 H new ATOM 0 HA MET A 46 10.912 4.509 0.631 1.00 0.00 H new ATOM 0 HB2 MET A 46 10.321 4.794 -1.785 1.00 0.00 H new ATOM 0 HB3 MET A 46 8.918 4.443 -0.794 1.00 0.00 H new ATOM 0 HG2 MET A 46 8.190 6.743 -0.811 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.743 7.318 -1.383 1.00 0.00 H new ATOM 0 HE1 MET A 46 6.778 4.645 -3.536 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.977 5.011 -1.806 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.090 6.139 -2.858 1.00 0.00 H new ATOM 663 N ARG A 47 11.422 7.692 0.087 1.00 0.00 N ATOM 664 CA ARG A 47 12.497 8.682 -0.205 1.00 0.00 C ATOM 665 C ARG A 47 13.722 8.359 0.648 1.00 0.00 C ATOM 666 O ARG A 47 14.848 8.519 0.220 1.00 0.00 O ATOM 667 CB ARG A 47 12.001 10.091 0.127 1.00 0.00 C ATOM 668 CG ARG A 47 13.181 11.066 0.109 1.00 0.00 C ATOM 669 CD ARG A 47 13.463 11.556 1.531 1.00 0.00 C ATOM 670 NE ARG A 47 14.617 12.499 1.512 1.00 0.00 N ATOM 671 CZ ARG A 47 14.646 13.513 2.334 1.00 0.00 C ATOM 672 NH1 ARG A 47 15.068 13.350 3.559 1.00 0.00 N ATOM 673 NH2 ARG A 47 14.254 14.691 1.932 1.00 0.00 N ATOM 0 H ARG A 47 10.536 8.092 0.397 1.00 0.00 H new ATOM 0 HA ARG A 47 12.762 8.633 -1.261 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.247 10.402 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.524 10.099 1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 47 14.065 10.576 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 47 12.957 11.912 -0.540 1.00 0.00 H new ATOM 0 HD2 ARG A 47 12.581 12.051 1.938 1.00 0.00 H new ATOM 0 HD3 ARG A 47 13.682 10.710 2.182 1.00 0.00 H new ATOM 0 HE ARG A 47 15.385 12.352 0.856 1.00 0.00 H new ATOM 0 HH11 ARG A 47 15.375 12.430 3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 47 15.090 14.143 4.200 1.00 0.00 H new ATOM 0 HH21 ARG A 47 13.925 14.820 0.975 1.00 0.00 H new ATOM 0 HH22 ARG A 47 14.277 15.483 2.575 1.00 0.00 H new ATOM 687 N MET A 48 13.512 7.906 1.854 1.00 0.00 N ATOM 688 CA MET A 48 14.667 7.571 2.735 1.00 0.00 C ATOM 689 C MET A 48 15.717 6.806 1.925 1.00 0.00 C ATOM 690 O MET A 48 16.585 7.390 1.307 1.00 0.00 O ATOM 691 CB MET A 48 14.188 6.702 3.899 1.00 0.00 C ATOM 692 CG MET A 48 13.315 7.539 4.835 1.00 0.00 C ATOM 693 SD MET A 48 13.966 7.438 6.521 1.00 0.00 S ATOM 694 CE MET A 48 13.242 5.836 6.950 1.00 0.00 C ATOM 0 H MET A 48 12.592 7.754 2.267 1.00 0.00 H new ATOM 0 HA MET A 48 15.105 8.489 3.126 1.00 0.00 H new ATOM 0 HB2 MET A 48 13.622 5.850 3.522 1.00 0.00 H new ATOM 0 HB3 MET A 48 15.043 6.301 4.443 1.00 0.00 H new ATOM 0 HG2 MET A 48 13.298 8.577 4.502 1.00 0.00 H new ATOM 0 HG3 MET A 48 12.287 7.179 4.809 1.00 0.00 H new ATOM 0 HE1 MET A 48 13.521 5.572 7.970 1.00 0.00 H new ATOM 0 HE2 MET A 48 12.156 5.896 6.875 1.00 0.00 H new ATOM 0 HE3 MET A 48 13.612 5.074 6.264 1.00 0.00 H new ATOM 704 N LEU A 49 15.642 5.503 1.920 1.00 0.00 N ATOM 705 CA LEU A 49 16.636 4.708 1.143 1.00 0.00 C ATOM 706 C LEU A 49 16.108 4.477 -0.274 1.00 0.00 C ATOM 707 O LEU A 49 16.342 3.446 -0.875 1.00 0.00 O ATOM 708 CB LEU A 49 16.882 3.360 1.832 1.00 0.00 C ATOM 709 CG LEU A 49 15.569 2.807 2.392 1.00 0.00 C ATOM 710 CD1 LEU A 49 14.501 2.809 1.298 1.00 0.00 C ATOM 711 CD2 LEU A 49 15.792 1.374 2.882 1.00 0.00 C ATOM 0 H LEU A 49 14.939 4.956 2.418 1.00 0.00 H new ATOM 0 HA LEU A 49 17.576 5.257 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 49 17.310 2.653 1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 49 17.607 3.481 2.637 1.00 0.00 H new ATOM 0 HG LEU A 49 15.237 3.432 3.221 1.00 0.00 H new ATOM 0 HD11 LEU A 49 13.568 2.415 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 49 14.343 3.828 0.946 1.00 0.00 H new ATOM 0 HD13 LEU A 49 14.830 2.185 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 49 14.859 0.977 3.282 1.00 0.00 H new ATOM 0 HD22 LEU A 49 16.124 0.753 2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.552 1.371 3.663 1.00 0.00 H new ATOM 723 N GLY A 50 15.400 5.431 -0.816 1.00 0.00 N ATOM 724 CA GLY A 50 14.857 5.270 -2.195 1.00 0.00 C ATOM 725 C GLY A 50 15.238 6.491 -3.037 1.00 0.00 C ATOM 726 O GLY A 50 16.402 6.786 -3.224 1.00 0.00 O ATOM 0 H GLY A 50 15.174 6.316 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 50 15.253 4.362 -2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.773 5.162 -2.161 1.00 0.00 H new ATOM 730 N GLN A 51 14.268 7.209 -3.539 1.00 0.00 N ATOM 731 CA GLN A 51 14.578 8.414 -4.359 1.00 0.00 C ATOM 732 C GLN A 51 13.574 9.490 -4.004 1.00 0.00 C ATOM 733 O GLN A 51 12.406 9.203 -3.832 1.00 0.00 O ATOM 734 CB GLN A 51 14.412 8.107 -5.851 1.00 0.00 C ATOM 735 CG GLN A 51 14.283 6.598 -6.079 1.00 0.00 C ATOM 736 CD GLN A 51 14.724 6.260 -7.504 1.00 0.00 C ATOM 737 OE1 GLN A 51 13.907 6.151 -8.396 1.00 0.00 O ATOM 738 NE2 GLN A 51 15.993 6.090 -7.760 1.00 0.00 N ATOM 0 H GLN A 51 13.275 7.012 -3.416 1.00 0.00 H new ATOM 0 HA GLN A 51 15.603 8.726 -4.161 1.00 0.00 H new ATOM 0 HB2 GLN A 51 13.528 8.615 -6.236 1.00 0.00 H new ATOM 0 HB3 GLN A 51 15.268 8.492 -6.405 1.00 0.00 H new ATOM 0 HG2 GLN A 51 14.896 6.057 -5.359 1.00 0.00 H new ATOM 0 HG3 GLN A 51 13.252 6.282 -5.921 1.00 0.00 H new ATOM 0 HE21 GLN A 51 16.681 6.181 -7.012 1.00 0.00 H new ATOM 0 HE22 GLN A 51 16.297 5.866 -8.708 1.00 0.00 H new ATOM 747 N ASN A 52 13.963 10.731 -3.913 1.00 0.00 N ATOM 748 CA ASN A 52 12.916 11.719 -3.596 1.00 0.00 C ATOM 749 C ASN A 52 11.893 11.602 -4.723 1.00 0.00 C ATOM 750 O ASN A 52 12.254 11.661 -5.882 1.00 0.00 O ATOM 751 CB ASN A 52 13.510 13.128 -3.584 1.00 0.00 C ATOM 752 CG ASN A 52 14.624 13.206 -2.537 1.00 0.00 C ATOM 753 OD1 ASN A 52 15.497 12.363 -2.498 1.00 0.00 O ATOM 754 ND2 ASN A 52 14.630 14.193 -1.682 1.00 0.00 N ATOM 0 H ASN A 52 14.912 11.085 -4.038 1.00 0.00 H new ATOM 0 HA ASN A 52 12.472 11.538 -2.617 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.905 13.376 -4.569 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.734 13.859 -3.359 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.368 14.256 -0.981 1.00 0.00 H new ATOM 0 HD22 ASN A 52 13.896 14.901 -1.715 1.00 0.00 H new ATOM 761 N PRO A 53 10.655 11.434 -4.370 1.00 0.00 N ATOM 762 CA PRO A 53 9.577 11.302 -5.350 1.00 0.00 C ATOM 763 C PRO A 53 8.952 12.670 -5.651 1.00 0.00 C ATOM 764 O PRO A 53 9.490 13.699 -5.292 1.00 0.00 O ATOM 765 CB PRO A 53 8.592 10.386 -4.625 1.00 0.00 C ATOM 766 CG PRO A 53 8.865 10.561 -3.108 1.00 0.00 C ATOM 767 CD PRO A 53 10.211 11.292 -2.976 1.00 0.00 C ATOM 0 HA PRO A 53 9.898 10.912 -6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.563 10.653 -4.868 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.732 9.348 -4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 53 8.067 11.134 -2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.901 9.593 -2.608 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.097 12.261 -2.489 1.00 0.00 H new ATOM 0 HD3 PRO A 53 10.924 10.719 -2.383 1.00 0.00 H new ATOM 775 N THR A 54 7.823 12.689 -6.305 1.00 0.00 N ATOM 776 CA THR A 54 7.171 13.989 -6.627 1.00 0.00 C ATOM 777 C THR A 54 5.780 14.032 -5.993 1.00 0.00 C ATOM 778 O THR A 54 5.191 13.012 -5.694 1.00 0.00 O ATOM 779 CB THR A 54 7.038 14.132 -8.145 1.00 0.00 C ATOM 780 OG1 THR A 54 8.179 13.568 -8.773 1.00 0.00 O ATOM 781 CG2 THR A 54 6.928 15.612 -8.512 1.00 0.00 C ATOM 0 H THR A 54 7.324 11.861 -6.630 1.00 0.00 H new ATOM 0 HA THR A 54 7.778 14.805 -6.235 1.00 0.00 H new ATOM 0 HB THR A 54 6.143 13.610 -8.483 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.095 13.657 -9.745 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.833 15.713 -9.593 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.051 16.042 -8.029 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.822 16.138 -8.176 1.00 0.00 H new ATOM 789 N LYS A 55 5.248 15.205 -5.791 1.00 0.00 N ATOM 790 CA LYS A 55 3.894 15.313 -5.182 1.00 0.00 C ATOM 791 C LYS A 55 2.895 14.524 -6.021 1.00 0.00 C ATOM 792 O LYS A 55 2.007 13.876 -5.504 1.00 0.00 O ATOM 793 CB LYS A 55 3.462 16.777 -5.156 1.00 0.00 C ATOM 794 CG LYS A 55 1.992 16.867 -4.743 1.00 0.00 C ATOM 795 CD LYS A 55 1.826 16.307 -3.330 1.00 0.00 C ATOM 796 CE LYS A 55 0.641 16.991 -2.645 1.00 0.00 C ATOM 797 NZ LYS A 55 1.135 18.128 -1.819 1.00 0.00 N ATOM 0 H LYS A 55 5.693 16.094 -6.021 1.00 0.00 H new ATOM 0 HA LYS A 55 3.925 14.916 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.082 17.338 -4.457 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.603 17.226 -6.139 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.656 17.903 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.371 16.308 -5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.664 15.230 -3.371 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.737 16.470 -2.754 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.067 17.350 -3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.107 16.277 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.330 18.594 -1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.795 17.772 -1.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.625 18.813 -2.429 1.00 0.00 H new ATOM 811 N GLU A 56 3.026 14.586 -7.314 1.00 0.00 N ATOM 812 CA GLU A 56 2.075 13.852 -8.188 1.00 0.00 C ATOM 813 C GLU A 56 2.604 12.443 -8.463 1.00 0.00 C ATOM 814 O GLU A 56 1.884 11.581 -8.926 1.00 0.00 O ATOM 815 CB GLU A 56 1.909 14.605 -9.510 1.00 0.00 C ATOM 816 CG GLU A 56 3.229 14.577 -10.284 1.00 0.00 C ATOM 817 CD GLU A 56 2.972 14.093 -11.712 1.00 0.00 C ATOM 818 OE1 GLU A 56 2.376 14.841 -12.471 1.00 0.00 O ATOM 819 OE2 GLU A 56 3.374 12.984 -12.024 1.00 0.00 O ATOM 0 H GLU A 56 3.750 15.113 -7.803 1.00 0.00 H new ATOM 0 HA GLU A 56 1.110 13.780 -7.687 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.117 14.148 -10.104 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.609 15.635 -9.319 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.675 15.572 -10.300 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.940 13.917 -9.787 1.00 0.00 H new ATOM 826 N GLU A 57 3.856 12.201 -8.185 1.00 0.00 N ATOM 827 CA GLU A 57 4.424 10.846 -8.434 1.00 0.00 C ATOM 828 C GLU A 57 3.660 9.811 -7.605 1.00 0.00 C ATOM 829 O GLU A 57 3.404 8.711 -8.052 1.00 0.00 O ATOM 830 CB GLU A 57 5.900 10.829 -8.037 1.00 0.00 C ATOM 831 CG GLU A 57 6.608 9.678 -8.754 1.00 0.00 C ATOM 832 CD GLU A 57 6.960 8.586 -7.741 1.00 0.00 C ATOM 833 OE1 GLU A 57 7.427 8.930 -6.668 1.00 0.00 O ATOM 834 OE2 GLU A 57 6.756 7.427 -8.057 1.00 0.00 O ATOM 0 H GLU A 57 4.509 12.882 -7.797 1.00 0.00 H new ATOM 0 HA GLU A 57 4.331 10.603 -9.493 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.369 11.778 -8.298 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.996 10.713 -6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.965 9.271 -9.535 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.512 10.041 -9.243 1.00 0.00 H new ATOM 841 N LEU A 58 3.292 10.155 -6.401 1.00 0.00 N ATOM 842 CA LEU A 58 2.542 9.191 -5.548 1.00 0.00 C ATOM 843 C LEU A 58 1.078 9.159 -5.989 1.00 0.00 C ATOM 844 O LEU A 58 0.330 8.272 -5.629 1.00 0.00 O ATOM 845 CB LEU A 58 2.633 9.625 -4.083 1.00 0.00 C ATOM 846 CG LEU A 58 4.089 9.544 -3.607 1.00 0.00 C ATOM 847 CD1 LEU A 58 4.730 8.247 -4.107 1.00 0.00 C ATOM 848 CD2 LEU A 58 4.869 10.740 -4.155 1.00 0.00 C ATOM 0 H LEU A 58 3.478 11.061 -5.972 1.00 0.00 H new ATOM 0 HA LEU A 58 2.974 8.196 -5.653 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.261 10.643 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.003 8.986 -3.465 1.00 0.00 H new ATOM 0 HG LEU A 58 4.111 9.558 -2.517 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.764 8.197 -3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 58 4.176 7.393 -3.716 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.707 8.226 -5.197 1.00 0.00 H new ATOM 0 HD21 LEU A 58 5.904 10.685 -3.818 1.00 0.00 H new ATOM 0 HD22 LEU A 58 4.841 10.724 -5.245 1.00 0.00 H new ATOM 0 HD23 LEU A 58 4.419 11.665 -3.794 1.00 0.00 H new ATOM 860 N ASP A 59 0.666 10.119 -6.771 1.00 0.00 N ATOM 861 CA ASP A 59 -0.748 10.140 -7.241 1.00 0.00 C ATOM 862 C ASP A 59 -0.945 9.046 -8.292 1.00 0.00 C ATOM 863 O ASP A 59 -2.044 8.583 -8.522 1.00 0.00 O ATOM 864 CB ASP A 59 -1.065 11.505 -7.856 1.00 0.00 C ATOM 865 CG ASP A 59 -2.272 12.119 -7.143 1.00 0.00 C ATOM 866 OD1 ASP A 59 -3.251 11.415 -6.965 1.00 0.00 O ATOM 867 OD2 ASP A 59 -2.196 13.285 -6.789 1.00 0.00 O ATOM 0 H ASP A 59 1.246 10.889 -7.104 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.416 9.963 -6.398 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -0.202 12.165 -7.767 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.274 11.396 -8.920 1.00 0.00 H new ATOM 872 N ALA A 60 0.114 8.626 -8.929 1.00 0.00 N ATOM 873 CA ALA A 60 -0.012 7.557 -9.959 1.00 0.00 C ATOM 874 C ALA A 60 -0.370 6.241 -9.270 1.00 0.00 C ATOM 875 O ALA A 60 -1.351 5.604 -9.596 1.00 0.00 O ATOM 876 CB ALA A 60 1.318 7.403 -10.701 1.00 0.00 C ATOM 0 H ALA A 60 1.060 8.977 -8.781 1.00 0.00 H new ATOM 0 HA ALA A 60 -0.792 7.822 -10.672 1.00 0.00 H new ATOM 0 HB1 ALA A 60 1.226 6.621 -11.455 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.576 8.345 -11.185 1.00 0.00 H new ATOM 0 HB3 ALA A 60 2.101 7.133 -9.992 1.00 0.00 H new ATOM 882 N ILE A 61 0.412 5.836 -8.307 1.00 0.00 N ATOM 883 CA ILE A 61 0.105 4.568 -7.586 1.00 0.00 C ATOM 884 C ILE A 61 -1.207 4.750 -6.829 1.00 0.00 C ATOM 885 O ILE A 61 -2.015 3.848 -6.733 1.00 0.00 O ATOM 886 CB ILE A 61 1.220 4.251 -6.586 1.00 0.00 C ATOM 887 CG1 ILE A 61 2.556 4.747 -7.130 1.00 0.00 C ATOM 888 CG2 ILE A 61 1.298 2.743 -6.358 1.00 0.00 C ATOM 889 CD1 ILE A 61 2.942 6.028 -6.398 1.00 0.00 C ATOM 0 H ILE A 61 1.248 6.327 -7.989 1.00 0.00 H new ATOM 0 HA ILE A 61 0.025 3.749 -8.301 1.00 0.00 H new ATOM 0 HB ILE A 61 1.002 4.750 -5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 61 3.325 3.987 -6.991 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.481 4.933 -8.201 1.00 0.00 H new ATOM 0 HG21 ILE A 61 2.093 2.523 -5.646 1.00 0.00 H new ATOM 0 HG22 ILE A 61 0.347 2.385 -5.963 1.00 0.00 H new ATOM 0 HG23 ILE A 61 1.509 2.243 -7.303 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.896 6.392 -6.779 1.00 0.00 H new ATOM 0 HD12 ILE A 61 2.175 6.785 -6.560 1.00 0.00 H new ATOM 0 HD13 ILE A 61 3.032 5.824 -5.331 1.00 0.00 H new ATOM 901 N ILE A 62 -1.426 5.921 -6.294 1.00 0.00 N ATOM 902 CA ILE A 62 -2.685 6.172 -5.547 1.00 0.00 C ATOM 903 C ILE A 62 -3.864 6.102 -6.519 1.00 0.00 C ATOM 904 O ILE A 62 -5.007 5.989 -6.122 1.00 0.00 O ATOM 905 CB ILE A 62 -2.634 7.562 -4.908 1.00 0.00 C ATOM 906 CG1 ILE A 62 -1.661 7.545 -3.726 1.00 0.00 C ATOM 907 CG2 ILE A 62 -4.028 7.949 -4.410 1.00 0.00 C ATOM 908 CD1 ILE A 62 -2.219 6.652 -2.617 1.00 0.00 C ATOM 0 H ILE A 62 -0.785 6.713 -6.344 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.804 5.421 -4.766 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.298 8.288 -5.649 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -0.687 7.176 -4.048 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -1.510 8.557 -3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -3.990 8.939 -3.955 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.724 7.962 -5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.365 7.223 -3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.526 6.640 -1.776 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -3.183 7.040 -2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -2.347 5.638 -2.996 1.00 0.00 H new ATOM 920 N GLU A 63 -3.591 6.171 -7.793 1.00 0.00 N ATOM 921 CA GLU A 63 -4.688 6.113 -8.799 1.00 0.00 C ATOM 922 C GLU A 63 -5.208 4.679 -8.913 1.00 0.00 C ATOM 923 O GLU A 63 -6.397 4.446 -9.007 1.00 0.00 O ATOM 924 CB GLU A 63 -4.154 6.568 -10.159 1.00 0.00 C ATOM 925 CG GLU A 63 -4.907 7.819 -10.612 1.00 0.00 C ATOM 926 CD GLU A 63 -3.916 8.825 -11.197 1.00 0.00 C ATOM 927 OE1 GLU A 63 -3.386 9.615 -10.433 1.00 0.00 O ATOM 928 OE2 GLU A 63 -3.703 8.789 -12.398 1.00 0.00 O ATOM 0 H GLU A 63 -2.653 6.265 -8.181 1.00 0.00 H new ATOM 0 HA GLU A 63 -5.501 6.768 -8.485 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.087 6.778 -10.090 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -4.275 5.772 -10.894 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -5.657 7.555 -11.358 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -5.437 8.263 -9.769 1.00 0.00 H new ATOM 935 N GLU A 64 -4.328 3.714 -8.914 1.00 0.00 N ATOM 936 CA GLU A 64 -4.775 2.297 -9.031 1.00 0.00 C ATOM 937 C GLU A 64 -5.138 1.751 -7.647 1.00 0.00 C ATOM 938 O GLU A 64 -4.720 0.678 -7.263 1.00 0.00 O ATOM 939 CB GLU A 64 -3.651 1.453 -9.639 1.00 0.00 C ATOM 940 CG GLU A 64 -2.500 1.328 -8.639 1.00 0.00 C ATOM 941 CD GLU A 64 -2.199 -0.151 -8.391 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.726 -0.802 -9.308 1.00 0.00 O ATOM 943 OE2 GLU A 64 -2.450 -0.609 -7.288 1.00 0.00 O ATOM 0 H GLU A 64 -3.319 3.846 -8.839 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.653 2.250 -9.676 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.027 0.464 -9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.296 1.913 -10.561 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -1.613 1.831 -9.024 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.763 1.819 -7.702 1.00 0.00 H new ATOM 950 N VAL A 65 -5.919 2.482 -6.900 1.00 0.00 N ATOM 951 CA VAL A 65 -6.319 2.006 -5.543 1.00 0.00 C ATOM 952 C VAL A 65 -7.221 3.053 -4.888 1.00 0.00 C ATOM 953 O VAL A 65 -8.364 2.791 -4.570 1.00 0.00 O ATOM 954 CB VAL A 65 -5.077 1.784 -4.669 1.00 0.00 C ATOM 955 CG1 VAL A 65 -4.739 0.292 -4.636 1.00 0.00 C ATOM 956 CG2 VAL A 65 -3.886 2.559 -5.239 1.00 0.00 C ATOM 0 H VAL A 65 -6.298 3.389 -7.170 1.00 0.00 H new ATOM 0 HA VAL A 65 -6.855 1.062 -5.640 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.285 2.140 -3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -3.857 0.132 -4.016 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.580 -0.263 -4.220 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -4.539 -0.058 -5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.010 2.394 -4.611 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -3.677 2.212 -6.251 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.121 3.623 -5.261 1.00 0.00 H new ATOM 966 N ASP A 66 -6.715 4.239 -4.683 1.00 0.00 N ATOM 967 CA ASP A 66 -7.542 5.303 -4.050 1.00 0.00 C ATOM 968 C ASP A 66 -8.637 5.744 -5.023 1.00 0.00 C ATOM 969 O ASP A 66 -8.449 6.642 -5.819 1.00 0.00 O ATOM 970 CB ASP A 66 -6.655 6.501 -3.704 1.00 0.00 C ATOM 971 CG ASP A 66 -7.491 7.566 -2.991 1.00 0.00 C ATOM 972 OD1 ASP A 66 -7.606 7.486 -1.779 1.00 0.00 O ATOM 973 OD2 ASP A 66 -8.000 8.442 -3.669 1.00 0.00 O ATOM 0 H ASP A 66 -5.764 4.516 -4.927 1.00 0.00 H new ATOM 0 HA ASP A 66 -7.999 4.914 -3.140 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -5.830 6.184 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.215 6.916 -4.611 1.00 0.00 H new ATOM 978 N GLU A 67 -9.778 5.116 -4.965 1.00 0.00 N ATOM 979 CA GLU A 67 -10.887 5.494 -5.885 1.00 0.00 C ATOM 980 C GLU A 67 -11.528 6.797 -5.405 1.00 0.00 C ATOM 981 O GLU A 67 -11.657 7.749 -6.150 1.00 0.00 O ATOM 982 CB GLU A 67 -11.939 4.384 -5.892 1.00 0.00 C ATOM 983 CG GLU A 67 -12.260 3.995 -7.335 1.00 0.00 C ATOM 984 CD GLU A 67 -13.160 2.757 -7.341 1.00 0.00 C ATOM 985 OE1 GLU A 67 -13.227 2.093 -6.321 1.00 0.00 O ATOM 986 OE2 GLU A 67 -13.766 2.495 -8.367 1.00 0.00 O ATOM 0 H GLU A 67 -9.991 4.356 -4.319 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.493 5.633 -6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -11.572 3.517 -5.343 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -12.843 4.722 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.756 4.821 -7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.339 3.791 -7.882 1.00 0.00 H new ATOM 993 N ASP A 68 -11.932 6.847 -4.166 1.00 0.00 N ATOM 994 CA ASP A 68 -12.567 8.085 -3.637 1.00 0.00 C ATOM 995 C ASP A 68 -11.775 9.307 -4.106 1.00 0.00 C ATOM 996 O ASP A 68 -12.312 10.387 -4.256 1.00 0.00 O ATOM 997 CB ASP A 68 -12.578 8.036 -2.108 1.00 0.00 C ATOM 998 CG ASP A 68 -13.838 8.727 -1.584 1.00 0.00 C ATOM 999 OD1 ASP A 68 -14.721 8.993 -2.383 1.00 0.00 O ATOM 1000 OD2 ASP A 68 -13.899 8.980 -0.391 1.00 0.00 O ATOM 0 H ASP A 68 -11.849 6.082 -3.496 1.00 0.00 H new ATOM 0 HA ASP A 68 -13.590 8.156 -4.006 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -12.549 7.001 -1.767 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -11.689 8.527 -1.711 1.00 0.00 H new ATOM 1005 N GLY A 69 -10.501 9.148 -4.341 1.00 0.00 N ATOM 1006 CA GLY A 69 -9.679 10.303 -4.801 1.00 0.00 C ATOM 1007 C GLY A 69 -9.229 11.125 -3.592 1.00 0.00 C ATOM 1008 O GLY A 69 -8.860 12.276 -3.715 1.00 0.00 O ATOM 0 H GLY A 69 -9.994 8.269 -4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -8.811 9.947 -5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -10.258 10.926 -5.482 1.00 0.00 H new ATOM 1012 N SER A 70 -9.257 10.544 -2.424 1.00 0.00 N ATOM 1013 CA SER A 70 -8.831 11.295 -1.208 1.00 0.00 C ATOM 1014 C SER A 70 -7.311 11.464 -1.219 1.00 0.00 C ATOM 1015 O SER A 70 -6.771 12.353 -0.593 1.00 0.00 O ATOM 1016 CB SER A 70 -9.250 10.519 0.041 1.00 0.00 C ATOM 1017 OG SER A 70 -8.597 11.072 1.177 1.00 0.00 O ATOM 0 H SER A 70 -9.556 9.583 -2.259 1.00 0.00 H new ATOM 0 HA SER A 70 -9.304 12.277 -1.202 1.00 0.00 H new ATOM 0 HB2 SER A 70 -10.331 10.568 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 70 -8.989 9.466 -0.066 1.00 0.00 H new ATOM 0 HG SER A 70 -8.864 10.578 1.980 1.00 0.00 H new ATOM 1023 N GLY A 71 -6.614 10.615 -1.925 1.00 0.00 N ATOM 1024 CA GLY A 71 -5.128 10.728 -1.973 1.00 0.00 C ATOM 1025 C GLY A 71 -4.519 9.953 -0.805 1.00 0.00 C ATOM 1026 O GLY A 71 -3.441 10.263 -0.337 1.00 0.00 O ATOM 0 H GLY A 71 -7.009 9.849 -2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.753 10.335 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.831 11.775 -1.923 1.00 0.00 H new ATOM 1030 N THR A 72 -5.201 8.948 -0.329 1.00 0.00 N ATOM 1031 CA THR A 72 -4.662 8.150 0.811 1.00 0.00 C ATOM 1032 C THR A 72 -5.124 6.697 0.677 1.00 0.00 C ATOM 1033 O THR A 72 -5.872 6.355 -0.218 1.00 0.00 O ATOM 1034 CB THR A 72 -5.166 8.727 2.142 1.00 0.00 C ATOM 1035 OG1 THR A 72 -5.459 7.663 3.035 1.00 0.00 O ATOM 1036 CG2 THR A 72 -6.429 9.560 1.909 1.00 0.00 C ATOM 0 H THR A 72 -6.109 8.644 -0.680 1.00 0.00 H new ATOM 0 HA THR A 72 -3.573 8.193 0.794 1.00 0.00 H new ATOM 0 HB THR A 72 -4.393 9.365 2.570 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.779 8.029 3.886 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.778 9.965 2.859 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.204 10.379 1.226 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.206 8.930 1.475 1.00 0.00 H new ATOM 1044 N ILE A 73 -4.682 5.837 1.554 1.00 0.00 N ATOM 1045 CA ILE A 73 -5.096 4.406 1.468 1.00 0.00 C ATOM 1046 C ILE A 73 -5.022 3.764 2.856 1.00 0.00 C ATOM 1047 O ILE A 73 -4.447 4.311 3.775 1.00 0.00 O ATOM 1048 CB ILE A 73 -4.165 3.654 0.511 1.00 0.00 C ATOM 1049 CG1 ILE A 73 -2.797 4.343 0.466 1.00 0.00 C ATOM 1050 CG2 ILE A 73 -4.772 3.643 -0.891 1.00 0.00 C ATOM 1051 CD1 ILE A 73 -2.093 4.170 1.812 1.00 0.00 C ATOM 0 H ILE A 73 -4.053 6.062 2.325 1.00 0.00 H new ATOM 0 HA ILE A 73 -6.119 4.352 1.096 1.00 0.00 H new ATOM 0 HB ILE A 73 -4.042 2.630 0.865 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.189 3.916 -0.332 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -2.919 5.403 0.241 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -4.109 3.108 -1.570 1.00 0.00 H new ATOM 0 HG22 ILE A 73 -5.742 3.146 -0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -4.899 4.668 -1.240 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -1.120 4.660 1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -2.699 4.618 2.600 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.958 3.108 2.018 1.00 0.00 H new ATOM 1063 N ASP A 74 -5.598 2.602 3.010 1.00 0.00 N ATOM 1064 CA ASP A 74 -5.561 1.917 4.333 1.00 0.00 C ATOM 1065 C ASP A 74 -4.573 0.749 4.270 1.00 0.00 C ATOM 1066 O ASP A 74 -3.678 0.727 3.451 1.00 0.00 O ATOM 1067 CB ASP A 74 -6.957 1.390 4.673 1.00 0.00 C ATOM 1068 CG ASP A 74 -7.953 2.550 4.676 1.00 0.00 C ATOM 1069 OD1 ASP A 74 -7.514 3.681 4.800 1.00 0.00 O ATOM 1070 OD2 ASP A 74 -9.139 2.288 4.556 1.00 0.00 O ATOM 0 H ASP A 74 -6.093 2.097 2.275 1.00 0.00 H new ATOM 0 HA ASP A 74 -5.244 2.621 5.102 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -7.261 0.638 3.945 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -6.946 0.903 5.648 1.00 0.00 H new ATOM 1075 N PHE A 75 -4.723 -0.222 5.130 1.00 0.00 N ATOM 1076 CA PHE A 75 -3.783 -1.380 5.110 1.00 0.00 C ATOM 1077 C PHE A 75 -4.336 -2.470 4.180 1.00 0.00 C ATOM 1078 O PHE A 75 -3.609 -3.316 3.698 1.00 0.00 O ATOM 1079 CB PHE A 75 -3.594 -1.910 6.548 1.00 0.00 C ATOM 1080 CG PHE A 75 -4.376 -3.187 6.776 1.00 0.00 C ATOM 1081 CD1 PHE A 75 -5.746 -3.233 6.491 1.00 0.00 C ATOM 1082 CD2 PHE A 75 -3.726 -4.324 7.270 1.00 0.00 C ATOM 1083 CE1 PHE A 75 -6.465 -4.415 6.701 1.00 0.00 C ATOM 1084 CE2 PHE A 75 -4.444 -5.507 7.479 1.00 0.00 C ATOM 1085 CZ PHE A 75 -5.814 -5.552 7.194 1.00 0.00 C ATOM 0 H PHE A 75 -5.452 -0.264 5.842 1.00 0.00 H new ATOM 0 HA PHE A 75 -2.810 -1.070 4.730 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -2.535 -2.092 6.734 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -3.917 -1.152 7.262 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -6.248 -2.356 6.109 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -2.669 -4.288 7.490 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -7.522 -4.450 6.483 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -3.942 -6.384 7.860 1.00 0.00 H new ATOM 0 HZ PHE A 75 -6.369 -6.465 7.355 1.00 0.00 H new ATOM 1095 N GLU A 76 -5.617 -2.458 3.929 1.00 0.00 N ATOM 1096 CA GLU A 76 -6.211 -3.493 3.036 1.00 0.00 C ATOM 1097 C GLU A 76 -5.897 -3.157 1.577 1.00 0.00 C ATOM 1098 O GLU A 76 -5.284 -3.931 0.871 1.00 0.00 O ATOM 1099 CB GLU A 76 -7.728 -3.531 3.235 1.00 0.00 C ATOM 1100 CG GLU A 76 -8.304 -4.757 2.522 1.00 0.00 C ATOM 1101 CD GLU A 76 -9.224 -5.521 3.477 1.00 0.00 C ATOM 1102 OE1 GLU A 76 -9.468 -5.019 4.562 1.00 0.00 O ATOM 1103 OE2 GLU A 76 -9.670 -6.595 3.107 1.00 0.00 O ATOM 0 H GLU A 76 -6.277 -1.777 4.303 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.787 -4.467 3.282 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.965 -3.570 4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -8.180 -2.621 2.840 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.859 -4.448 1.636 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -7.496 -5.405 2.182 1.00 0.00 H new ATOM 1110 N GLU A 77 -6.317 -2.010 1.116 1.00 0.00 N ATOM 1111 CA GLU A 77 -6.044 -1.631 -0.300 1.00 0.00 C ATOM 1112 C GLU A 77 -4.537 -1.461 -0.505 1.00 0.00 C ATOM 1113 O GLU A 77 -4.007 -1.763 -1.557 1.00 0.00 O ATOM 1114 CB GLU A 77 -6.753 -0.313 -0.624 1.00 0.00 C ATOM 1115 CG GLU A 77 -8.234 -0.424 -0.257 1.00 0.00 C ATOM 1116 CD GLU A 77 -8.470 0.211 1.115 1.00 0.00 C ATOM 1117 OE1 GLU A 77 -7.501 0.638 1.721 1.00 0.00 O ATOM 1118 OE2 GLU A 77 -9.614 0.258 1.535 1.00 0.00 O ATOM 0 H GLU A 77 -6.837 -1.320 1.658 1.00 0.00 H new ATOM 0 HA GLU A 77 -6.414 -2.415 -0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -6.291 0.505 -0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -6.647 -0.082 -1.684 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -8.844 0.075 -1.010 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -8.538 -1.471 -0.242 1.00 0.00 H new ATOM 1125 N PHE A 78 -3.844 -0.976 0.488 1.00 0.00 N ATOM 1126 CA PHE A 78 -2.373 -0.783 0.348 1.00 0.00 C ATOM 1127 C PHE A 78 -1.687 -2.143 0.200 1.00 0.00 C ATOM 1128 O PHE A 78 -0.751 -2.297 -0.560 1.00 0.00 O ATOM 1129 CB PHE A 78 -1.833 -0.072 1.590 1.00 0.00 C ATOM 1130 CG PHE A 78 -0.390 0.313 1.367 1.00 0.00 C ATOM 1131 CD1 PHE A 78 -0.038 1.108 0.271 1.00 0.00 C ATOM 1132 CD2 PHE A 78 0.596 -0.124 2.260 1.00 0.00 C ATOM 1133 CE1 PHE A 78 1.300 1.466 0.066 1.00 0.00 C ATOM 1134 CE2 PHE A 78 1.934 0.234 2.056 1.00 0.00 C ATOM 1135 CZ PHE A 78 2.287 1.029 0.959 1.00 0.00 C ATOM 0 H PHE A 78 -4.233 -0.705 1.391 1.00 0.00 H new ATOM 0 HA PHE A 78 -2.170 -0.179 -0.536 1.00 0.00 H new ATOM 0 HB2 PHE A 78 -2.428 0.816 1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 78 -1.916 -0.724 2.459 1.00 0.00 H new ATOM 0 HD1 PHE A 78 -0.799 1.446 -0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 78 0.324 -0.737 3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 78 1.571 2.079 -0.781 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.694 -0.103 2.745 1.00 0.00 H new ATOM 0 HZ PHE A 78 3.319 1.305 0.801 1.00 0.00 H new ATOM 1145 N LEU A 79 -2.142 -3.131 0.921 1.00 0.00 N ATOM 1146 CA LEU A 79 -1.511 -4.478 0.819 1.00 0.00 C ATOM 1147 C LEU A 79 -1.584 -4.964 -0.630 1.00 0.00 C ATOM 1148 O LEU A 79 -0.764 -5.743 -1.074 1.00 0.00 O ATOM 1149 CB LEU A 79 -2.254 -5.461 1.726 1.00 0.00 C ATOM 1150 CG LEU A 79 -1.273 -6.066 2.732 1.00 0.00 C ATOM 1151 CD1 LEU A 79 -1.697 -5.683 4.151 1.00 0.00 C ATOM 1152 CD2 LEU A 79 -1.275 -7.590 2.594 1.00 0.00 C ATOM 0 H LEU A 79 -2.922 -3.064 1.575 1.00 0.00 H new ATOM 0 HA LEU A 79 -0.468 -4.416 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -3.061 -4.950 2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.712 -6.249 1.128 1.00 0.00 H new ATOM 0 HG LEU A 79 -0.271 -5.685 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -0.998 -6.114 4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -1.696 -4.598 4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -2.699 -6.064 4.347 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -0.576 -8.021 3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -2.277 -7.972 2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -0.973 -7.864 1.583 1.00 0.00 H new ATOM 1164 N VAL A 80 -2.558 -4.509 -1.368 1.00 0.00 N ATOM 1165 CA VAL A 80 -2.685 -4.943 -2.788 1.00 0.00 C ATOM 1166 C VAL A 80 -1.391 -4.619 -3.539 1.00 0.00 C ATOM 1167 O VAL A 80 -0.647 -5.501 -3.921 1.00 0.00 O ATOM 1168 CB VAL A 80 -3.855 -4.204 -3.439 1.00 0.00 C ATOM 1169 CG1 VAL A 80 -4.031 -4.689 -4.879 1.00 0.00 C ATOM 1170 CG2 VAL A 80 -5.135 -4.483 -2.648 1.00 0.00 C ATOM 0 H VAL A 80 -3.272 -3.855 -1.049 1.00 0.00 H new ATOM 0 HA VAL A 80 -2.865 -6.017 -2.828 1.00 0.00 H new ATOM 0 HB VAL A 80 -3.652 -3.133 -3.440 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.865 -4.161 -5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -3.119 -4.492 -5.443 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.234 -5.760 -4.880 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.970 -3.957 -3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -5.336 -5.554 -2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -5.011 -4.137 -1.622 1.00 0.00 H new ATOM 1180 N MET A 81 -1.118 -3.361 -3.753 1.00 0.00 N ATOM 1181 CA MET A 81 0.128 -2.979 -4.477 1.00 0.00 C ATOM 1182 C MET A 81 1.343 -3.549 -3.742 1.00 0.00 C ATOM 1183 O MET A 81 2.422 -3.650 -4.293 1.00 0.00 O ATOM 1184 CB MET A 81 0.233 -1.453 -4.530 1.00 0.00 C ATOM 1185 CG MET A 81 1.640 -1.049 -4.972 1.00 0.00 C ATOM 1186 SD MET A 81 2.636 -0.646 -3.514 1.00 0.00 S ATOM 1187 CE MET A 81 1.557 0.652 -2.859 1.00 0.00 C ATOM 0 H MET A 81 -1.704 -2.580 -3.458 1.00 0.00 H new ATOM 0 HA MET A 81 0.099 -3.380 -5.490 1.00 0.00 H new ATOM 0 HB2 MET A 81 -0.506 -1.052 -5.224 1.00 0.00 H new ATOM 0 HB3 MET A 81 0.013 -1.029 -3.550 1.00 0.00 H new ATOM 0 HG2 MET A 81 2.105 -1.861 -5.530 1.00 0.00 H new ATOM 0 HG3 MET A 81 1.590 -0.190 -5.641 1.00 0.00 H new ATOM 0 HE1 MET A 81 2.164 1.438 -2.411 1.00 0.00 H new ATOM 0 HE2 MET A 81 0.960 1.071 -3.669 1.00 0.00 H new ATOM 0 HE3 MET A 81 0.896 0.229 -2.102 1.00 0.00 H new ATOM 1197 N MET A 82 1.178 -3.922 -2.503 1.00 0.00 N ATOM 1198 CA MET A 82 2.325 -4.484 -1.735 1.00 0.00 C ATOM 1199 C MET A 82 2.661 -5.880 -2.264 1.00 0.00 C ATOM 1200 O MET A 82 3.813 -6.246 -2.390 1.00 0.00 O ATOM 1201 CB MET A 82 1.951 -4.577 -0.254 1.00 0.00 C ATOM 1202 CG MET A 82 3.157 -4.188 0.603 1.00 0.00 C ATOM 1203 SD MET A 82 4.182 -5.649 0.902 1.00 0.00 S ATOM 1204 CE MET A 82 5.614 -4.786 1.594 1.00 0.00 C ATOM 0 H MET A 82 0.299 -3.862 -1.989 1.00 0.00 H new ATOM 0 HA MET A 82 3.192 -3.834 -1.852 1.00 0.00 H new ATOM 0 HB2 MET A 82 1.110 -3.917 -0.038 1.00 0.00 H new ATOM 0 HB3 MET A 82 1.631 -5.591 -0.012 1.00 0.00 H new ATOM 0 HG2 MET A 82 3.741 -3.418 0.099 1.00 0.00 H new ATOM 0 HG3 MET A 82 2.822 -3.766 1.550 1.00 0.00 H new ATOM 0 HE1 MET A 82 6.385 -5.511 1.854 1.00 0.00 H new ATOM 0 HE2 MET A 82 6.008 -4.086 0.857 1.00 0.00 H new ATOM 0 HE3 MET A 82 5.313 -4.240 2.488 1.00 0.00 H new ATOM 1214 N VAL A 83 1.665 -6.664 -2.572 1.00 0.00 N ATOM 1215 CA VAL A 83 1.928 -8.037 -3.089 1.00 0.00 C ATOM 1216 C VAL A 83 2.254 -7.972 -4.582 1.00 0.00 C ATOM 1217 O VAL A 83 2.850 -8.874 -5.136 1.00 0.00 O ATOM 1218 CB VAL A 83 0.690 -8.908 -2.878 1.00 0.00 C ATOM 1219 CG1 VAL A 83 -0.498 -8.291 -3.618 1.00 0.00 C ATOM 1220 CG2 VAL A 83 0.957 -10.312 -3.424 1.00 0.00 C ATOM 0 H VAL A 83 0.680 -6.413 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 83 2.773 -8.467 -2.552 1.00 0.00 H new ATOM 0 HB VAL A 83 0.464 -8.968 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -1.382 -8.911 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -0.688 -7.290 -3.231 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -0.272 -8.232 -4.683 1.00 0.00 H new ATOM 0 HG21 VAL A 83 0.075 -10.934 -3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 83 1.182 -10.252 -4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 83 1.805 -10.752 -2.898 1.00 0.00 H new ATOM 1230 N ARG A 84 1.868 -6.913 -5.239 1.00 0.00 N ATOM 1231 CA ARG A 84 2.156 -6.797 -6.697 1.00 0.00 C ATOM 1232 C ARG A 84 3.609 -6.361 -6.897 1.00 0.00 C ATOM 1233 O ARG A 84 4.453 -7.144 -7.286 1.00 0.00 O ATOM 1234 CB ARG A 84 1.221 -5.761 -7.323 1.00 0.00 C ATOM 1235 CG ARG A 84 0.197 -6.470 -8.214 1.00 0.00 C ATOM 1236 CD ARG A 84 -0.961 -5.518 -8.517 1.00 0.00 C ATOM 1237 NE ARG A 84 -1.129 -5.392 -9.992 1.00 0.00 N ATOM 1238 CZ ARG A 84 -0.281 -4.683 -10.686 1.00 0.00 C ATOM 1239 NH1 ARG A 84 0.106 -3.516 -10.249 1.00 0.00 N ATOM 1240 NH2 ARG A 84 0.178 -5.139 -11.818 1.00 0.00 N ATOM 0 H ARG A 84 1.367 -6.124 -4.831 1.00 0.00 H new ATOM 0 HA ARG A 84 1.997 -7.763 -7.176 1.00 0.00 H new ATOM 0 HB2 ARG A 84 0.711 -5.197 -6.542 1.00 0.00 H new ATOM 0 HB3 ARG A 84 1.796 -5.045 -7.910 1.00 0.00 H new ATOM 0 HG2 ARG A 84 0.669 -6.793 -9.142 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -0.175 -7.366 -7.717 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -1.880 -5.892 -8.066 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -0.766 -4.540 -8.078 1.00 0.00 H new ATOM 0 HE ARG A 84 -1.906 -5.859 -10.459 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -0.254 -3.157 -9.365 1.00 0.00 H new ATOM 0 HH12 ARG A 84 0.769 -2.962 -10.792 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -0.126 -6.050 -12.162 1.00 0.00 H new ATOM 0 HH22 ARG A 84 0.841 -4.585 -12.360 1.00 0.00 H new ATOM 1254 N GLN A 85 3.908 -5.118 -6.637 1.00 0.00 N ATOM 1255 CA GLN A 85 5.307 -4.637 -6.817 1.00 0.00 C ATOM 1256 C GLN A 85 6.112 -4.910 -5.546 1.00 0.00 C ATOM 1257 O GLN A 85 6.142 -4.109 -4.633 1.00 0.00 O ATOM 1258 CB GLN A 85 5.296 -3.133 -7.100 1.00 0.00 C ATOM 1259 CG GLN A 85 6.716 -2.666 -7.421 1.00 0.00 C ATOM 1260 CD GLN A 85 7.152 -1.610 -6.403 1.00 0.00 C ATOM 1261 OE1 GLN A 85 6.333 -0.888 -5.871 1.00 0.00 O ATOM 1262 NE2 GLN A 85 8.417 -1.492 -6.107 1.00 0.00 N ATOM 0 H GLN A 85 3.245 -4.416 -6.308 1.00 0.00 H new ATOM 0 HA GLN A 85 5.765 -5.163 -7.655 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.632 -2.914 -7.936 1.00 0.00 H new ATOM 0 HB3 GLN A 85 4.910 -2.592 -6.236 1.00 0.00 H new ATOM 0 HG2 GLN A 85 7.402 -3.513 -7.398 1.00 0.00 H new ATOM 0 HG3 GLN A 85 6.754 -2.252 -8.429 1.00 0.00 H new ATOM 0 HE21 GLN A 85 9.104 -2.099 -6.554 1.00 0.00 H new ATOM 0 HE22 GLN A 85 8.719 -0.793 -5.428 1.00 0.00 H new