USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 467 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 25 GLN : amide:sc= -1.36 K(o=-1.4,f=-3.9!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.924 K(o=-0.92,f=-2.8!) USER MOD Single : A 38 THR OG1 : rot 22:sc= 0.251 USER MOD Single : A 42 SER OG : rot 39:sc= 0.21 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.685 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -157:sc= -0.0278 (180deg=-0.843) USER MOD Single : A 54 SER OG : rot 70:sc= 0.837 USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 153:sc= 0.421 (180deg=0.142) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -138:sc= -0.663 (180deg=-4.26!) USER MOD Single : A 89 SER OG : rot 180:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -6.587 2.813 9.345 1.00 0.00 N ATOM 73 CA GLN A 25 -5.979 2.549 8.049 1.00 0.00 C ATOM 74 C GLN A 25 -6.991 1.867 7.114 1.00 0.00 C ATOM 75 O GLN A 25 -7.932 1.195 7.557 1.00 0.00 O ATOM 76 CB GLN A 25 -4.717 1.667 8.246 1.00 0.00 C ATOM 77 CG GLN A 25 -4.943 0.383 9.070 1.00 0.00 C ATOM 78 CD GLN A 25 -3.648 -0.381 9.319 1.00 0.00 C ATOM 79 OE1 GLN A 25 -3.278 -1.268 8.564 1.00 0.00 O ATOM 80 NE2 GLN A 25 -2.924 -0.008 10.356 1.00 0.00 N ATOM 0 HA GLN A 25 -5.681 3.490 7.586 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.330 1.389 7.266 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.947 2.264 8.735 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.398 0.643 10.026 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.648 -0.263 8.546 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.257 0.735 10.970 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.031 -0.463 10.544 1.00 0.00 H new ATOM 89 N LEU A 26 -6.759 2.062 5.819 1.00 0.00 N ATOM 90 CA LEU A 26 -7.613 1.577 4.744 1.00 0.00 C ATOM 91 C LEU A 26 -6.996 0.280 4.183 1.00 0.00 C ATOM 92 O LEU A 26 -5.827 0.269 3.773 1.00 0.00 O ATOM 93 CB LEU A 26 -7.727 2.671 3.642 1.00 0.00 C ATOM 94 CG LEU A 26 -8.123 4.111 4.127 1.00 0.00 C ATOM 95 CD1 LEU A 26 -8.230 5.088 2.939 1.00 0.00 C ATOM 96 CD2 LEU A 26 -9.428 4.106 4.960 1.00 0.00 C ATOM 0 H LEU A 26 -5.947 2.578 5.481 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.617 1.363 5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.770 2.736 3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.464 2.342 2.909 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.324 4.458 4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.506 6.077 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.269 5.145 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.991 4.733 2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.663 5.123 5.274 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -10.245 3.715 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.296 3.476 5.840 1.00 0.00 H new ATOM 108 N GLN A 27 -7.776 -0.812 4.191 1.00 0.00 N ATOM 109 CA GLN A 27 -7.324 -2.114 3.667 1.00 0.00 C ATOM 110 C GLN A 27 -7.624 -2.160 2.156 1.00 0.00 C ATOM 111 O GLN A 27 -8.762 -2.376 1.746 1.00 0.00 O ATOM 112 CB GLN A 27 -8.032 -3.266 4.429 1.00 0.00 C ATOM 113 CG GLN A 27 -7.745 -3.294 5.948 1.00 0.00 C ATOM 114 CD GLN A 27 -8.524 -4.385 6.690 1.00 0.00 C ATOM 115 OE1 GLN A 27 -8.061 -5.513 6.830 1.00 0.00 O ATOM 116 NE2 GLN A 27 -9.722 -4.062 7.152 1.00 0.00 N ATOM 0 H GLN A 27 -8.728 -0.820 4.556 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.252 -2.238 3.817 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.108 -3.180 4.276 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.723 -4.217 3.995 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.678 -3.447 6.107 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.995 -2.323 6.376 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.081 -3.116 7.021 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.286 -4.759 7.639 1.00 0.00 H new ATOM 125 N LEU A 28 -6.578 -1.946 1.337 1.00 0.00 N ATOM 126 CA LEU A 28 -6.715 -1.703 -0.117 1.00 0.00 C ATOM 127 C LEU A 28 -6.111 -2.852 -0.930 1.00 0.00 C ATOM 128 O LEU A 28 -5.224 -3.567 -0.457 1.00 0.00 O ATOM 129 CB LEU A 28 -6.011 -0.370 -0.476 1.00 0.00 C ATOM 130 CG LEU A 28 -6.428 0.859 0.392 1.00 0.00 C ATOM 131 CD1 LEU A 28 -5.500 2.064 0.155 1.00 0.00 C ATOM 132 CD2 LEU A 28 -7.909 1.228 0.150 1.00 0.00 C ATOM 0 H LEU A 28 -5.611 -1.936 1.662 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.775 -1.642 -0.364 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.934 -0.511 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.214 -0.141 -1.522 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.321 0.576 1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.822 2.899 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.477 1.792 0.415 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.543 2.355 -0.895 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.175 2.087 0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.055 1.476 -0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.543 0.382 0.414 1.00 0.00 H new ATOM 144 N ARG A 29 -6.610 -3.023 -2.161 1.00 0.00 N ATOM 145 CA ARG A 29 -6.127 -4.061 -3.091 1.00 0.00 C ATOM 146 C ARG A 29 -5.404 -3.429 -4.294 1.00 0.00 C ATOM 147 O ARG A 29 -5.864 -2.440 -4.851 1.00 0.00 O ATOM 148 CB ARG A 29 -7.324 -4.916 -3.566 1.00 0.00 C ATOM 149 CG ARG A 29 -8.063 -5.651 -2.419 1.00 0.00 C ATOM 150 CD ARG A 29 -9.409 -6.235 -2.872 1.00 0.00 C ATOM 151 NE ARG A 29 -10.342 -5.168 -3.305 1.00 0.00 N ATOM 152 CZ ARG A 29 -10.875 -5.043 -4.531 1.00 0.00 C ATOM 153 NH1 ARG A 29 -10.624 -5.932 -5.480 1.00 0.00 N ATOM 154 NH2 ARG A 29 -11.678 -4.032 -4.791 1.00 0.00 N ATOM 0 H ARG A 29 -7.360 -2.447 -2.544 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.410 -4.697 -2.571 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.032 -4.273 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.969 -5.652 -4.287 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.431 -6.453 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.229 -4.958 -1.594 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.247 -6.934 -3.693 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.855 -6.801 -2.055 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.602 -4.467 -2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.017 -6.728 -5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.038 -5.821 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.891 -3.350 -4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.086 -3.931 -5.720 1.00 0.00 H new ATOM 168 N VAL A 30 -4.265 -4.019 -4.658 1.00 0.00 N ATOM 169 CA VAL A 30 -3.474 -3.676 -5.855 1.00 0.00 C ATOM 170 C VAL A 30 -3.367 -4.921 -6.756 1.00 0.00 C ATOM 171 O VAL A 30 -2.941 -5.992 -6.304 1.00 0.00 O ATOM 172 CB VAL A 30 -2.029 -3.138 -5.483 1.00 0.00 C ATOM 173 CG1 VAL A 30 -2.038 -1.619 -5.220 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.442 -3.887 -4.263 1.00 0.00 C ATOM 0 H VAL A 30 -3.848 -4.775 -4.114 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.984 -2.871 -6.384 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.390 -3.331 -6.345 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.031 -1.287 -4.968 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.379 -1.097 -6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.711 -1.397 -4.392 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.451 -3.493 -4.036 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.095 -3.747 -3.401 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.366 -4.950 -4.491 1.00 0.00 H new ATOM 184 N GLN A 31 -3.753 -4.778 -8.033 1.00 0.00 N ATOM 185 CA GLN A 31 -3.770 -5.891 -9.007 1.00 0.00 C ATOM 186 C GLN A 31 -3.024 -5.449 -10.270 1.00 0.00 C ATOM 187 O GLN A 31 -3.306 -4.377 -10.818 1.00 0.00 O ATOM 188 CB GLN A 31 -5.226 -6.325 -9.346 1.00 0.00 C ATOM 189 CG GLN A 31 -6.010 -6.921 -8.156 1.00 0.00 C ATOM 190 CD GLN A 31 -7.448 -7.350 -8.485 1.00 0.00 C ATOM 191 OE1 GLN A 31 -7.971 -8.296 -7.897 1.00 0.00 O ATOM 192 NE2 GLN A 31 -8.114 -6.645 -9.394 1.00 0.00 N ATOM 0 H GLN A 31 -4.063 -3.889 -8.424 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.273 -6.758 -8.571 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.770 -5.461 -9.727 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.195 -7.061 -10.149 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.465 -7.785 -7.776 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.040 -6.185 -7.353 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.659 -5.865 -9.868 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.080 -6.884 -9.617 1.00 0.00 H new ATOM 201 N GLY A 32 -2.071 -6.286 -10.714 1.00 0.00 N ATOM 202 CA GLY A 32 -1.162 -5.942 -11.810 1.00 0.00 C ATOM 203 C GLY A 32 -1.681 -6.335 -13.173 1.00 0.00 C ATOM 204 O GLY A 32 -2.754 -6.937 -13.285 1.00 0.00 O ATOM 0 H GLY A 32 -1.913 -7.215 -10.323 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.980 -4.867 -11.796 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.202 -6.430 -11.641 1.00 0.00 H new ATOM 302 N THR A 38 -3.034 -10.900 -7.708 1.00 0.00 N ATOM 303 CA THR A 38 -3.843 -10.191 -6.713 1.00 0.00 C ATOM 304 C THR A 38 -3.006 -10.024 -5.428 1.00 0.00 C ATOM 305 O THR A 38 -2.575 -11.021 -4.832 1.00 0.00 O ATOM 306 CB THR A 38 -5.155 -10.987 -6.405 1.00 0.00 C ATOM 307 OG1 THR A 38 -5.775 -11.381 -7.642 1.00 0.00 O ATOM 308 CG2 THR A 38 -6.158 -10.166 -5.572 1.00 0.00 C ATOM 0 HA THR A 38 -4.127 -9.213 -7.101 1.00 0.00 H new ATOM 0 HB THR A 38 -4.877 -11.862 -5.817 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.104 -11.387 -8.357 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.051 -10.763 -5.386 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.701 -9.890 -4.622 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.432 -9.264 -6.119 1.00 0.00 H new ATOM 316 N LEU A 39 -2.768 -8.769 -5.031 1.00 0.00 N ATOM 317 CA LEU A 39 -1.965 -8.418 -3.841 1.00 0.00 C ATOM 318 C LEU A 39 -2.811 -7.448 -3.005 1.00 0.00 C ATOM 319 O LEU A 39 -3.330 -6.482 -3.546 1.00 0.00 O ATOM 320 CB LEU A 39 -0.607 -7.779 -4.319 1.00 0.00 C ATOM 321 CG LEU A 39 0.636 -7.810 -3.354 1.00 0.00 C ATOM 322 CD1 LEU A 39 0.573 -6.759 -2.231 1.00 0.00 C ATOM 323 CD2 LEU A 39 0.869 -9.228 -2.792 1.00 0.00 C ATOM 0 H LEU A 39 -3.129 -7.955 -5.529 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.713 -9.285 -3.230 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.317 -8.277 -5.244 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.804 -6.736 -4.567 1.00 0.00 H new ATOM 0 HG LEU A 39 1.497 -7.536 -3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.463 -6.840 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.527 -5.762 -2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.315 -6.930 -1.622 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.734 -9.219 -2.129 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.012 -9.548 -2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.050 -9.920 -3.614 1.00 0.00 H new ATOM 335 N GLU A 40 -2.996 -7.719 -1.707 1.00 0.00 N ATOM 336 CA GLU A 40 -3.813 -6.854 -0.826 1.00 0.00 C ATOM 337 C GLU A 40 -2.946 -6.344 0.345 1.00 0.00 C ATOM 338 O GLU A 40 -2.362 -7.121 1.109 1.00 0.00 O ATOM 339 CB GLU A 40 -5.084 -7.612 -0.349 1.00 0.00 C ATOM 340 CG GLU A 40 -4.790 -8.887 0.455 1.00 0.00 C ATOM 341 CD GLU A 40 -6.052 -9.632 0.920 1.00 0.00 C ATOM 342 OE1 GLU A 40 -6.707 -10.293 0.084 1.00 0.00 O ATOM 343 OE2 GLU A 40 -6.399 -9.566 2.124 1.00 0.00 O ATOM 0 H GLU A 40 -2.593 -8.530 -1.237 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.161 -5.982 -1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.686 -6.940 0.263 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.685 -7.875 -1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.187 -9.559 -0.155 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.192 -8.625 1.328 1.00 0.00 H new ATOM 350 N VAL A 41 -2.855 -5.019 0.437 1.00 0.00 N ATOM 351 CA VAL A 41 -1.945 -4.299 1.346 1.00 0.00 C ATOM 352 C VAL A 41 -2.717 -3.253 2.181 1.00 0.00 C ATOM 353 O VAL A 41 -3.665 -2.622 1.700 1.00 0.00 O ATOM 354 CB VAL A 41 -0.780 -3.621 0.507 1.00 0.00 C ATOM 355 CG1 VAL A 41 -1.335 -2.960 -0.774 1.00 0.00 C ATOM 356 CG2 VAL A 41 0.049 -2.608 1.346 1.00 0.00 C ATOM 0 H VAL A 41 -3.425 -4.393 -0.132 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.503 -5.010 2.044 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.096 -4.418 0.215 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.517 -2.503 -1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.818 -3.716 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.062 -2.194 -0.503 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.832 -2.174 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.605 -1.816 1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.503 -3.122 2.193 1.00 0.00 H new ATOM 366 N SER A 42 -2.279 -3.079 3.434 1.00 0.00 N ATOM 367 CA SER A 42 -2.867 -2.126 4.378 1.00 0.00 C ATOM 368 C SER A 42 -2.096 -0.785 4.306 1.00 0.00 C ATOM 369 O SER A 42 -0.910 -0.713 4.655 1.00 0.00 O ATOM 370 CB SER A 42 -2.836 -2.726 5.801 1.00 0.00 C ATOM 371 OG SER A 42 -1.529 -3.135 6.166 1.00 0.00 O ATOM 0 H SER A 42 -1.496 -3.604 3.824 1.00 0.00 H new ATOM 0 HA SER A 42 -3.907 -1.930 4.118 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.200 -1.988 6.516 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.512 -3.579 5.852 1.00 0.00 H new ATOM 0 HG SER A 42 -0.877 -2.483 5.833 1.00 0.00 H new ATOM 377 N LEU A 43 -2.780 0.248 3.802 1.00 0.00 N ATOM 378 CA LEU A 43 -2.254 1.626 3.725 1.00 0.00 C ATOM 379 C LEU A 43 -3.006 2.514 4.720 1.00 0.00 C ATOM 380 O LEU A 43 -4.227 2.473 4.765 1.00 0.00 O ATOM 381 CB LEU A 43 -2.397 2.189 2.283 1.00 0.00 C ATOM 382 CG LEU A 43 -2.011 3.694 2.075 1.00 0.00 C ATOM 383 CD1 LEU A 43 -0.582 3.992 2.557 1.00 0.00 C ATOM 384 CD2 LEU A 43 -2.179 4.113 0.605 1.00 0.00 C ATOM 0 H LEU A 43 -3.725 0.155 3.431 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.194 1.616 3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.780 1.584 1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.431 2.056 1.966 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.697 4.284 2.684 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.355 5.046 2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.501 3.763 3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.126 3.379 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.904 5.162 0.492 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.535 3.499 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.218 3.976 0.304 1.00 0.00 H new ATOM 396 N SER A 44 -2.270 3.334 5.492 1.00 0.00 N ATOM 397 CA SER A 44 -2.872 4.279 6.446 1.00 0.00 C ATOM 398 C SER A 44 -3.425 5.505 5.695 1.00 0.00 C ATOM 399 O SER A 44 -2.849 5.927 4.688 1.00 0.00 O ATOM 400 CB SER A 44 -1.839 4.702 7.506 1.00 0.00 C ATOM 401 OG SER A 44 -1.410 3.601 8.293 1.00 0.00 O ATOM 0 H SER A 44 -1.251 3.360 5.472 1.00 0.00 H new ATOM 0 HA SER A 44 -3.699 3.788 6.959 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.978 5.155 7.014 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.273 5.464 8.153 1.00 0.00 H new ATOM 0 HG SER A 44 -0.754 3.907 8.953 1.00 0.00 H new ATOM 407 N ARG A 45 -4.528 6.076 6.219 1.00 0.00 N ATOM 408 CA ARG A 45 -5.293 7.153 5.548 1.00 0.00 C ATOM 409 C ARG A 45 -4.456 8.449 5.400 1.00 0.00 C ATOM 410 O ARG A 45 -4.675 9.243 4.479 1.00 0.00 O ATOM 411 CB ARG A 45 -6.603 7.425 6.339 1.00 0.00 C ATOM 412 CG ARG A 45 -6.402 8.156 7.696 1.00 0.00 C ATOM 413 CD ARG A 45 -7.575 7.974 8.680 1.00 0.00 C ATOM 414 NE ARG A 45 -8.872 8.410 8.124 1.00 0.00 N ATOM 415 CZ ARG A 45 -9.961 7.633 7.974 1.00 0.00 C ATOM 416 NH1 ARG A 45 -9.912 6.334 8.249 1.00 0.00 N ATOM 417 NH2 ARG A 45 -11.091 8.167 7.541 1.00 0.00 N ATOM 0 H ARG A 45 -4.917 5.804 7.122 1.00 0.00 H new ATOM 0 HA ARG A 45 -5.542 6.822 4.540 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -7.270 8.021 5.716 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -7.104 6.475 6.524 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.488 7.790 8.163 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.260 9.220 7.507 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.643 6.924 8.964 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.369 8.538 9.590 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.949 9.383 7.828 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.042 5.915 8.578 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.744 5.756 8.131 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.134 9.162 7.323 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.919 7.583 7.425 1.00 0.00 H new ATOM 431 N ASP A 46 -3.477 8.614 6.304 1.00 0.00 N ATOM 432 CA ASP A 46 -2.620 9.814 6.392 1.00 0.00 C ATOM 433 C ASP A 46 -1.253 9.571 5.718 1.00 0.00 C ATOM 434 O ASP A 46 -0.516 10.518 5.442 1.00 0.00 O ATOM 435 CB ASP A 46 -2.424 10.204 7.889 1.00 0.00 C ATOM 436 CG ASP A 46 -1.583 9.198 8.716 1.00 0.00 C ATOM 437 OD1 ASP A 46 -1.743 7.968 8.542 1.00 0.00 O ATOM 438 OD2 ASP A 46 -0.762 9.636 9.548 1.00 0.00 O ATOM 0 H ASP A 46 -3.253 7.909 7.006 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.110 10.632 5.865 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.945 11.182 7.936 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.404 10.307 8.355 1.00 0.00 H new ATOM 443 N SER A 47 -0.922 8.287 5.476 1.00 0.00 N ATOM 444 CA SER A 47 0.339 7.876 4.853 1.00 0.00 C ATOM 445 C SER A 47 0.172 7.858 3.319 1.00 0.00 C ATOM 446 O SER A 47 -0.858 7.383 2.827 1.00 0.00 O ATOM 447 CB SER A 47 0.750 6.482 5.378 1.00 0.00 C ATOM 448 OG SER A 47 0.869 6.489 6.796 1.00 0.00 O ATOM 0 H SER A 47 -1.532 7.504 5.712 1.00 0.00 H new ATOM 0 HA SER A 47 1.126 8.585 5.110 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.010 5.742 5.075 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.699 6.186 4.931 1.00 0.00 H new ATOM 0 HG SER A 47 1.128 5.597 7.107 1.00 0.00 H new ATOM 454 N PRO A 48 1.167 8.396 2.540 1.00 0.00 N ATOM 455 CA PRO A 48 1.081 8.459 1.069 1.00 0.00 C ATOM 456 C PRO A 48 1.089 7.077 0.401 1.00 0.00 C ATOM 457 O PRO A 48 1.634 6.113 0.948 1.00 0.00 O ATOM 458 CB PRO A 48 2.307 9.300 0.624 1.00 0.00 C ATOM 459 CG PRO A 48 3.055 9.685 1.869 1.00 0.00 C ATOM 460 CD PRO A 48 2.422 8.976 3.051 1.00 0.00 C ATOM 0 HA PRO A 48 0.134 8.904 0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.946 8.725 -0.046 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.987 10.187 0.077 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.106 9.409 1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.021 10.765 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.081 8.201 3.442 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.228 9.672 3.868 1.00 0.00 H new ATOM 468 N LEU A 49 0.508 7.031 -0.804 1.00 0.00 N ATOM 469 CA LEU A 49 0.453 5.846 -1.672 1.00 0.00 C ATOM 470 C LEU A 49 1.836 5.240 -1.913 1.00 0.00 C ATOM 471 O LEU A 49 1.927 4.040 -2.102 1.00 0.00 O ATOM 472 CB LEU A 49 -0.239 6.207 -3.031 1.00 0.00 C ATOM 473 CG LEU A 49 -1.798 6.111 -3.075 1.00 0.00 C ATOM 474 CD1 LEU A 49 -2.256 4.640 -3.129 1.00 0.00 C ATOM 475 CD2 LEU A 49 -2.446 6.850 -1.898 1.00 0.00 C ATOM 0 H LEU A 49 0.048 7.843 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 49 -0.139 5.089 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.046 7.225 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.164 5.550 -3.802 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.132 6.604 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.345 4.599 -3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.850 4.165 -4.022 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.897 4.115 -2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.530 6.760 -1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -2.102 6.413 -0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.167 7.903 -1.931 1.00 0.00 H new ATOM 487 N LYS A 50 2.900 6.072 -1.897 1.00 0.00 N ATOM 488 CA LYS A 50 4.282 5.618 -2.139 1.00 0.00 C ATOM 489 C LYS A 50 4.729 4.488 -1.183 1.00 0.00 C ATOM 490 O LYS A 50 5.493 3.611 -1.595 1.00 0.00 O ATOM 491 CB LYS A 50 5.271 6.803 -2.046 1.00 0.00 C ATOM 492 CG LYS A 50 5.443 7.408 -0.635 1.00 0.00 C ATOM 493 CD LYS A 50 6.588 8.439 -0.572 1.00 0.00 C ATOM 494 CE LYS A 50 6.826 8.986 0.846 1.00 0.00 C ATOM 495 NZ LYS A 50 7.978 9.922 0.895 1.00 0.00 N ATOM 0 H LYS A 50 2.823 7.073 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 50 4.292 5.207 -3.148 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.246 6.470 -2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.936 7.589 -2.722 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.511 7.885 -0.331 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.639 6.608 0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.506 7.977 -0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.360 9.268 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.928 9.498 1.193 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.004 8.156 1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.104 10.267 1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.840 9.428 0.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.798 10.728 0.262 1.00 0.00 H new ATOM 509 N THR A 51 4.274 4.518 0.094 1.00 0.00 N ATOM 510 CA THR A 51 4.636 3.474 1.071 1.00 0.00 C ATOM 511 C THR A 51 3.942 2.126 0.720 1.00 0.00 C ATOM 512 O THR A 51 4.505 1.045 0.934 1.00 0.00 O ATOM 513 CB THR A 51 4.349 3.903 2.557 1.00 0.00 C ATOM 514 OG1 THR A 51 5.013 3.008 3.462 1.00 0.00 O ATOM 515 CG2 THR A 51 2.859 3.938 2.909 1.00 0.00 C ATOM 0 H THR A 51 3.663 5.247 0.463 1.00 0.00 H new ATOM 0 HA THR A 51 5.715 3.333 1.001 1.00 0.00 H new ATOM 0 HB THR A 51 4.731 4.919 2.655 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.831 3.282 4.385 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.738 4.242 3.949 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.349 4.650 2.261 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.429 2.947 2.768 1.00 0.00 H new ATOM 523 N LEU A 52 2.719 2.231 0.148 1.00 0.00 N ATOM 524 CA LEU A 52 1.945 1.093 -0.395 1.00 0.00 C ATOM 525 C LEU A 52 2.603 0.569 -1.690 1.00 0.00 C ATOM 526 O LEU A 52 2.603 -0.633 -1.944 1.00 0.00 O ATOM 527 CB LEU A 52 0.455 1.538 -0.618 1.00 0.00 C ATOM 528 CG LEU A 52 -0.469 0.630 -1.530 1.00 0.00 C ATOM 529 CD1 LEU A 52 -1.928 0.617 -1.025 1.00 0.00 C ATOM 530 CD2 LEU A 52 -0.436 1.082 -3.020 1.00 0.00 C ATOM 0 H LEU A 52 2.236 3.124 0.050 1.00 0.00 H new ATOM 0 HA LEU A 52 1.944 0.267 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.019 1.618 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.467 2.539 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.066 -0.381 -1.466 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.532 -0.016 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -1.958 0.226 -0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.326 1.632 -1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.083 0.434 -3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.787 2.111 -3.096 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.585 1.018 -3.397 1.00 0.00 H new ATOM 542 N MET A 53 3.131 1.506 -2.505 1.00 0.00 N ATOM 543 CA MET A 53 3.874 1.199 -3.746 1.00 0.00 C ATOM 544 C MET A 53 5.135 0.391 -3.427 1.00 0.00 C ATOM 545 O MET A 53 5.447 -0.582 -4.119 1.00 0.00 O ATOM 546 CB MET A 53 4.264 2.494 -4.515 1.00 0.00 C ATOM 547 CG MET A 53 3.085 3.352 -4.965 1.00 0.00 C ATOM 548 SD MET A 53 3.620 4.824 -5.857 1.00 0.00 S ATOM 549 CE MET A 53 2.065 5.650 -6.153 1.00 0.00 C ATOM 0 H MET A 53 3.053 2.506 -2.319 1.00 0.00 H new ATOM 0 HA MET A 53 3.215 0.609 -4.383 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.911 3.097 -3.878 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.849 2.217 -5.392 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.429 2.760 -5.603 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.500 3.649 -4.095 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.166 6.320 -7.007 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.293 4.909 -6.362 1.00 0.00 H new ATOM 0 HE3 MET A 53 1.785 6.226 -5.271 1.00 0.00 H new ATOM 559 N SER A 54 5.819 0.809 -2.345 1.00 0.00 N ATOM 560 CA SER A 54 7.034 0.153 -1.846 1.00 0.00 C ATOM 561 C SER A 54 6.700 -1.248 -1.312 1.00 0.00 C ATOM 562 O SER A 54 7.442 -2.196 -1.543 1.00 0.00 O ATOM 563 CB SER A 54 7.692 1.015 -0.744 1.00 0.00 C ATOM 564 OG SER A 54 8.026 2.304 -1.228 1.00 0.00 O ATOM 0 H SER A 54 5.538 1.618 -1.791 1.00 0.00 H new ATOM 0 HA SER A 54 7.741 0.048 -2.669 1.00 0.00 H new ATOM 0 HB2 SER A 54 7.012 1.107 0.103 1.00 0.00 H new ATOM 0 HB3 SER A 54 8.590 0.518 -0.378 1.00 0.00 H new ATOM 0 HG SER A 54 7.206 2.818 -1.382 1.00 0.00 H new ATOM 570 N HIS A 55 5.542 -1.366 -0.645 1.00 0.00 N ATOM 571 CA HIS A 55 5.097 -2.624 -0.032 1.00 0.00 C ATOM 572 C HIS A 55 4.744 -3.660 -1.127 1.00 0.00 C ATOM 573 O HIS A 55 5.123 -4.832 -1.028 1.00 0.00 O ATOM 574 CB HIS A 55 3.883 -2.344 0.893 1.00 0.00 C ATOM 575 CG HIS A 55 3.564 -3.451 1.874 1.00 0.00 C ATOM 576 ND1 HIS A 55 3.790 -3.338 3.228 1.00 0.00 N ATOM 577 CD2 HIS A 55 2.993 -4.667 1.699 1.00 0.00 C ATOM 578 CE1 HIS A 55 3.376 -4.428 3.836 1.00 0.00 C ATOM 579 NE2 HIS A 55 2.884 -5.252 2.933 1.00 0.00 N ATOM 0 H HIS A 55 4.890 -0.593 -0.516 1.00 0.00 H new ATOM 0 HA HIS A 55 5.903 -3.043 0.570 1.00 0.00 H new ATOM 0 HB2 HIS A 55 4.073 -1.427 1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.005 -2.164 0.272 1.00 0.00 H new ATOM 0 HD2 HIS A 55 2.681 -5.097 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 55 3.430 -4.616 4.898 1.00 0.00 H new ATOM 0 HE2 HIS A 55 2.488 -6.173 3.122 1.00 0.00 H new ATOM 588 N TYR A 56 3.993 -3.196 -2.149 1.00 0.00 N ATOM 589 CA TYR A 56 3.623 -3.993 -3.337 1.00 0.00 C ATOM 590 C TYR A 56 4.862 -4.561 -4.053 1.00 0.00 C ATOM 591 O TYR A 56 4.962 -5.777 -4.262 1.00 0.00 O ATOM 592 CB TYR A 56 2.791 -3.127 -4.340 1.00 0.00 C ATOM 593 CG TYR A 56 2.535 -3.821 -5.697 1.00 0.00 C ATOM 594 CD1 TYR A 56 1.497 -4.727 -5.854 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.364 -3.594 -6.805 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.289 -5.380 -7.048 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.157 -4.247 -8.000 1.00 0.00 C ATOM 598 CZ TYR A 56 2.118 -5.138 -8.120 1.00 0.00 C ATOM 599 OH TYR A 56 1.909 -5.792 -9.321 1.00 0.00 O ATOM 0 H TYR A 56 3.623 -2.246 -2.172 1.00 0.00 H new ATOM 0 HA TYR A 56 3.018 -4.830 -2.988 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.833 -2.878 -3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.315 -2.187 -4.516 1.00 0.00 H new ATOM 0 HD1 TYR A 56 0.838 -4.925 -5.022 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.181 -2.893 -6.720 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.475 -6.083 -7.144 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.809 -4.059 -8.840 1.00 0.00 H new ATOM 0 HH TYR A 56 2.583 -5.505 -9.972 1.00 0.00 H new ATOM 609 N GLU A 57 5.766 -3.646 -4.471 1.00 0.00 N ATOM 610 CA GLU A 57 6.944 -4.019 -5.272 1.00 0.00 C ATOM 611 C GLU A 57 7.843 -4.999 -4.488 1.00 0.00 C ATOM 612 O GLU A 57 8.258 -6.015 -5.034 1.00 0.00 O ATOM 613 CB GLU A 57 7.735 -2.787 -5.811 1.00 0.00 C ATOM 614 CG GLU A 57 8.336 -1.856 -4.757 1.00 0.00 C ATOM 615 CD GLU A 57 9.185 -0.723 -5.367 1.00 0.00 C ATOM 616 OE1 GLU A 57 10.394 -0.939 -5.597 1.00 0.00 O ATOM 617 OE2 GLU A 57 8.646 0.375 -5.634 1.00 0.00 O ATOM 0 H GLU A 57 5.699 -2.649 -4.266 1.00 0.00 H new ATOM 0 HA GLU A 57 6.580 -4.533 -6.161 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.542 -3.150 -6.448 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.068 -2.202 -6.444 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.532 -1.421 -4.164 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.955 -2.440 -4.075 1.00 0.00 H new ATOM 624 N GLU A 58 8.054 -4.743 -3.184 1.00 0.00 N ATOM 625 CA GLU A 58 8.852 -5.639 -2.319 1.00 0.00 C ATOM 626 C GLU A 58 8.194 -7.025 -2.122 1.00 0.00 C ATOM 627 O GLU A 58 8.913 -8.012 -1.915 1.00 0.00 O ATOM 628 CB GLU A 58 9.145 -4.977 -0.948 1.00 0.00 C ATOM 629 CG GLU A 58 10.066 -3.749 -1.029 1.00 0.00 C ATOM 630 CD GLU A 58 10.385 -3.149 0.351 1.00 0.00 C ATOM 631 OE1 GLU A 58 9.570 -2.355 0.870 1.00 0.00 O ATOM 632 OE2 GLU A 58 11.441 -3.492 0.932 1.00 0.00 O ATOM 0 H GLU A 58 7.684 -3.923 -2.703 1.00 0.00 H new ATOM 0 HA GLU A 58 9.796 -5.805 -2.838 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.201 -4.681 -0.490 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.600 -5.717 -0.289 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.997 -4.031 -1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.595 -2.988 -1.651 1.00 0.00 H new ATOM 639 N ALA A 59 6.840 -7.099 -2.173 1.00 0.00 N ATOM 640 CA ALA A 59 6.081 -8.372 -2.044 1.00 0.00 C ATOM 641 C ALA A 59 6.507 -9.455 -3.064 1.00 0.00 C ATOM 642 O ALA A 59 6.817 -10.586 -2.675 1.00 0.00 O ATOM 643 CB ALA A 59 4.571 -8.089 -2.166 1.00 0.00 C ATOM 0 H ALA A 59 6.244 -6.282 -2.304 1.00 0.00 H new ATOM 0 HA ALA A 59 6.313 -8.777 -1.059 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.017 -9.023 -2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 59 4.264 -7.403 -1.376 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.362 -7.640 -3.137 1.00 0.00 H new ATOM 756 N LEU A 67 7.058 -0.233 -11.749 1.00 0.00 N ATOM 757 CA LEU A 67 5.715 -0.189 -12.355 1.00 0.00 C ATOM 758 C LEU A 67 4.943 1.067 -11.891 1.00 0.00 C ATOM 759 O LEU A 67 5.309 1.688 -10.889 1.00 0.00 O ATOM 760 CB LEU A 67 4.929 -1.524 -12.047 1.00 0.00 C ATOM 761 CG LEU A 67 5.047 -2.192 -10.613 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.412 -2.841 -10.352 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.696 -1.222 -9.478 1.00 0.00 C ATOM 0 HA LEU A 67 5.818 -0.114 -13.438 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.872 -1.329 -12.230 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.248 -2.266 -12.779 1.00 0.00 H new ATOM 0 HG LEU A 67 4.304 -2.990 -10.621 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.422 -3.278 -9.353 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.591 -3.622 -11.091 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.194 -2.085 -10.425 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.794 -1.732 -8.520 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.374 -0.369 -9.506 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.670 -0.874 -9.601 1.00 0.00 H new ATOM 775 N SER A 68 3.881 1.432 -12.629 1.00 0.00 N ATOM 776 CA SER A 68 2.981 2.548 -12.260 1.00 0.00 C ATOM 777 C SER A 68 1.708 2.028 -11.554 1.00 0.00 C ATOM 778 O SER A 68 1.429 0.828 -11.550 1.00 0.00 O ATOM 779 CB SER A 68 2.615 3.378 -13.515 1.00 0.00 C ATOM 780 OG SER A 68 3.772 3.957 -14.100 1.00 0.00 O ATOM 0 H SER A 68 3.619 0.965 -13.497 1.00 0.00 H new ATOM 0 HA SER A 68 3.508 3.194 -11.557 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.116 2.740 -14.244 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.910 4.163 -13.243 1.00 0.00 H new ATOM 0 HG SER A 68 3.514 4.474 -14.891 1.00 0.00 H new ATOM 786 N PHE A 69 0.954 2.971 -10.962 1.00 0.00 N ATOM 787 CA PHE A 69 -0.265 2.711 -10.166 1.00 0.00 C ATOM 788 C PHE A 69 -1.385 3.638 -10.651 1.00 0.00 C ATOM 789 O PHE A 69 -1.165 4.843 -10.836 1.00 0.00 O ATOM 790 CB PHE A 69 -0.023 2.939 -8.643 1.00 0.00 C ATOM 791 CG PHE A 69 0.831 1.870 -7.967 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.208 1.840 -8.146 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.252 0.889 -7.162 1.00 0.00 C ATOM 794 CE1 PHE A 69 2.976 0.871 -7.547 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.028 -0.084 -6.562 1.00 0.00 C ATOM 796 CZ PHE A 69 2.388 -0.092 -6.756 1.00 0.00 C ATOM 0 H PHE A 69 1.180 3.964 -11.024 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.545 1.667 -10.304 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.456 3.908 -8.506 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.988 2.987 -8.139 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.681 2.588 -8.764 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.817 0.890 -7.006 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.046 0.864 -7.697 1.00 0.00 H new ATOM 0 HE2 PHE A 69 0.566 -0.837 -5.941 1.00 0.00 H new ATOM 0 HZ PHE A 69 2.996 -0.853 -6.289 1.00 0.00 H new ATOM 806 N PHE A 70 -2.572 3.057 -10.882 1.00 0.00 N ATOM 807 CA PHE A 70 -3.756 3.782 -11.368 1.00 0.00 C ATOM 808 C PHE A 70 -4.973 3.509 -10.456 1.00 0.00 C ATOM 809 O PHE A 70 -5.480 2.390 -10.388 1.00 0.00 O ATOM 810 CB PHE A 70 -4.050 3.391 -12.844 1.00 0.00 C ATOM 811 CG PHE A 70 -3.039 3.962 -13.852 1.00 0.00 C ATOM 812 CD1 PHE A 70 -1.800 3.349 -14.071 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.327 5.119 -14.575 1.00 0.00 C ATOM 814 CE1 PHE A 70 -0.895 3.873 -14.977 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.421 5.639 -15.480 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.207 5.017 -15.681 1.00 0.00 C ATOM 0 H PHE A 70 -2.739 2.061 -10.735 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.556 4.853 -11.335 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.057 2.304 -12.927 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.049 3.738 -13.110 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.546 2.453 -13.524 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.274 5.617 -14.425 1.00 0.00 H new ATOM 0 HE1 PHE A 70 0.056 3.386 -15.133 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.665 6.535 -16.031 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.501 5.425 -16.389 1.00 0.00 H new ATOM 826 N PHE A 71 -5.406 4.561 -9.749 1.00 0.00 N ATOM 827 CA PHE A 71 -6.615 4.564 -8.904 1.00 0.00 C ATOM 828 C PHE A 71 -7.726 5.290 -9.676 1.00 0.00 C ATOM 829 O PHE A 71 -7.625 6.502 -9.887 1.00 0.00 O ATOM 830 CB PHE A 71 -6.313 5.258 -7.535 1.00 0.00 C ATOM 831 CG PHE A 71 -7.537 5.831 -6.800 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.445 5.002 -6.146 1.00 0.00 C ATOM 833 CD2 PHE A 71 -7.781 7.210 -6.788 1.00 0.00 C ATOM 834 CE1 PHE A 71 -9.548 5.535 -5.501 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.885 7.731 -6.148 1.00 0.00 C ATOM 836 CZ PHE A 71 -9.767 6.895 -5.501 1.00 0.00 C ATOM 0 H PHE A 71 -4.917 5.456 -9.746 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.937 3.547 -8.681 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.823 4.536 -6.881 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.602 6.066 -7.706 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.287 3.934 -6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.093 7.876 -7.288 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.241 4.880 -4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.058 8.797 -6.154 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.629 7.304 -4.995 1.00 0.00 H new ATOM 846 N ASP A 72 -8.769 4.538 -10.097 1.00 0.00 N ATOM 847 CA ASP A 72 -9.898 5.068 -10.910 1.00 0.00 C ATOM 848 C ASP A 72 -9.368 5.816 -12.177 1.00 0.00 C ATOM 849 O ASP A 72 -9.922 6.826 -12.619 1.00 0.00 O ATOM 850 CB ASP A 72 -10.818 5.957 -10.004 1.00 0.00 C ATOM 851 CG ASP A 72 -12.154 6.371 -10.658 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.992 5.484 -10.941 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.369 7.580 -10.902 1.00 0.00 O ATOM 0 H ASP A 72 -8.855 3.544 -9.884 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.507 4.245 -11.285 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.032 5.415 -9.083 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.271 6.857 -9.725 1.00 0.00 H new ATOM 858 N GLY A 73 -8.265 5.275 -12.742 1.00 0.00 N ATOM 859 CA GLY A 73 -7.600 5.844 -13.933 1.00 0.00 C ATOM 860 C GLY A 73 -6.578 6.947 -13.632 1.00 0.00 C ATOM 861 O GLY A 73 -5.772 7.294 -14.504 1.00 0.00 O ATOM 0 H GLY A 73 -7.813 4.433 -12.385 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -7.098 5.040 -14.471 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.362 6.246 -14.600 1.00 0.00 H new ATOM 865 N THR A 74 -6.624 7.512 -12.412 1.00 0.00 N ATOM 866 CA THR A 74 -5.672 8.550 -11.962 1.00 0.00 C ATOM 867 C THR A 74 -4.267 7.947 -11.742 1.00 0.00 C ATOM 868 O THR A 74 -4.102 7.012 -10.950 1.00 0.00 O ATOM 869 CB THR A 74 -6.173 9.235 -10.641 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.485 9.780 -10.850 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.224 10.354 -10.153 1.00 0.00 C ATOM 0 H THR A 74 -7.320 7.264 -11.709 1.00 0.00 H new ATOM 0 HA THR A 74 -5.611 9.306 -12.745 1.00 0.00 H new ATOM 0 HB THR A 74 -6.195 8.467 -9.868 1.00 0.00 H new ATOM 0 HG1 THR A 74 -7.798 10.206 -10.025 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.619 10.793 -9.237 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.237 9.935 -9.958 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.146 11.125 -10.920 1.00 0.00 H new ATOM 879 N LYS A 75 -3.279 8.486 -12.478 1.00 0.00 N ATOM 880 CA LYS A 75 -1.864 8.119 -12.305 1.00 0.00 C ATOM 881 C LYS A 75 -1.376 8.713 -10.962 1.00 0.00 C ATOM 882 O LYS A 75 -1.409 9.933 -10.764 1.00 0.00 O ATOM 883 CB LYS A 75 -0.988 8.613 -13.506 1.00 0.00 C ATOM 884 CG LYS A 75 0.352 7.840 -13.737 1.00 0.00 C ATOM 885 CD LYS A 75 1.375 7.973 -12.582 1.00 0.00 C ATOM 886 CE LYS A 75 2.691 7.214 -12.830 1.00 0.00 C ATOM 887 NZ LYS A 75 3.642 7.365 -11.690 1.00 0.00 N ATOM 0 H LYS A 75 -3.438 9.184 -13.205 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.765 7.034 -12.286 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.584 8.548 -14.416 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -0.755 9.667 -13.352 1.00 0.00 H new ATOM 0 HG2 LYS A 75 0.127 6.784 -13.887 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.812 8.202 -14.657 1.00 0.00 H new ATOM 0 HD2 LYS A 75 1.598 9.028 -12.426 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.921 7.604 -11.662 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.477 6.157 -12.987 1.00 0.00 H new ATOM 0 HE3 LYS A 75 3.157 7.584 -13.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.272 6.538 -11.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 4.209 8.227 -11.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 3.109 7.435 -10.800 1.00 0.00 H new ATOM 901 N LEU A 76 -0.939 7.822 -10.063 1.00 0.00 N ATOM 902 CA LEU A 76 -0.473 8.169 -8.710 1.00 0.00 C ATOM 903 C LEU A 76 1.063 8.412 -8.739 1.00 0.00 C ATOM 904 O LEU A 76 1.807 7.560 -9.233 1.00 0.00 O ATOM 905 CB LEU A 76 -0.833 6.994 -7.760 1.00 0.00 C ATOM 906 CG LEU A 76 -2.317 6.512 -7.818 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.574 5.355 -6.830 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.286 7.693 -7.595 1.00 0.00 C ATOM 0 H LEU A 76 -0.898 6.821 -10.257 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.952 9.081 -8.354 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.186 6.149 -7.994 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.607 7.295 -6.737 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.507 6.119 -8.817 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.617 5.044 -6.897 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.928 4.513 -7.079 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.359 5.689 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.314 7.334 -7.640 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.099 8.137 -6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -3.130 8.443 -8.370 1.00 0.00 H new ATOM 920 N SER A 77 1.526 9.568 -8.238 1.00 0.00 N ATOM 921 CA SER A 77 2.958 9.966 -8.259 1.00 0.00 C ATOM 922 C SER A 77 3.717 9.503 -6.992 1.00 0.00 C ATOM 923 O SER A 77 4.948 9.361 -7.016 1.00 0.00 O ATOM 924 CB SER A 77 3.052 11.498 -8.407 1.00 0.00 C ATOM 925 OG SER A 77 2.451 11.935 -9.617 1.00 0.00 O ATOM 0 H SER A 77 0.920 10.263 -7.802 1.00 0.00 H new ATOM 0 HA SER A 77 3.433 9.474 -9.108 1.00 0.00 H new ATOM 0 HB2 SER A 77 2.562 11.978 -7.560 1.00 0.00 H new ATOM 0 HB3 SER A 77 4.098 11.805 -8.386 1.00 0.00 H new ATOM 0 HG SER A 77 2.523 12.910 -9.685 1.00 0.00 H new ATOM 931 N GLY A 78 2.980 9.270 -5.900 1.00 0.00 N ATOM 932 CA GLY A 78 3.560 8.825 -4.634 1.00 0.00 C ATOM 933 C GLY A 78 3.125 9.658 -3.439 1.00 0.00 C ATOM 934 O GLY A 78 2.679 9.108 -2.433 1.00 0.00 O ATOM 0 H GLY A 78 1.967 9.385 -5.872 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.282 7.785 -4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 78 4.647 8.856 -4.711 1.00 0.00 H new ATOM 938 N ARG A 79 3.237 10.991 -3.573 1.00 0.00 N ATOM 939 CA ARG A 79 3.071 11.950 -2.449 1.00 0.00 C ATOM 940 C ARG A 79 1.597 12.283 -2.160 1.00 0.00 C ATOM 941 O ARG A 79 1.315 13.078 -1.254 1.00 0.00 O ATOM 942 CB ARG A 79 3.879 13.239 -2.762 1.00 0.00 C ATOM 943 CG ARG A 79 5.404 13.017 -2.873 1.00 0.00 C ATOM 944 CD ARG A 79 6.160 14.272 -3.345 1.00 0.00 C ATOM 945 NE ARG A 79 5.886 14.599 -4.768 1.00 0.00 N ATOM 946 CZ ARG A 79 5.792 15.836 -5.278 1.00 0.00 C ATOM 947 NH1 ARG A 79 5.807 16.906 -4.492 1.00 0.00 N ATOM 948 NH2 ARG A 79 5.658 15.997 -6.583 1.00 0.00 N ATOM 0 H ARG A 79 3.446 11.442 -4.464 1.00 0.00 H new ATOM 0 HA ARG A 79 3.454 11.478 -1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 79 3.516 13.664 -3.698 1.00 0.00 H new ATOM 0 HB3 ARG A 79 3.686 13.975 -1.981 1.00 0.00 H new ATOM 0 HG2 ARG A 79 5.793 12.709 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 79 5.597 12.200 -3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 79 5.877 15.119 -2.720 1.00 0.00 H new ATOM 0 HD3 ARG A 79 7.231 14.119 -3.210 1.00 0.00 H new ATOM 0 HE ARG A 79 5.759 13.817 -5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 79 5.891 16.795 -3.482 1.00 0.00 H new ATOM 0 HH12 ARG A 79 5.734 17.839 -4.899 1.00 0.00 H new ATOM 0 HH21 ARG A 79 5.627 15.183 -7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 79 5.586 16.935 -6.976 1.00 0.00 H new ATOM 962 N GLU A 80 0.664 11.671 -2.910 1.00 0.00 N ATOM 963 CA GLU A 80 -0.764 11.787 -2.629 1.00 0.00 C ATOM 964 C GLU A 80 -1.133 10.732 -1.586 1.00 0.00 C ATOM 965 O GLU A 80 -0.544 9.656 -1.529 1.00 0.00 O ATOM 966 CB GLU A 80 -1.642 11.651 -3.914 1.00 0.00 C ATOM 967 CG GLU A 80 -1.629 10.280 -4.625 1.00 0.00 C ATOM 968 CD GLU A 80 -0.283 9.899 -5.242 1.00 0.00 C ATOM 969 OE1 GLU A 80 0.343 10.758 -5.897 1.00 0.00 O ATOM 970 OE2 GLU A 80 0.172 8.756 -5.066 1.00 0.00 O ATOM 0 H GLU A 80 0.883 11.089 -3.719 1.00 0.00 H new ATOM 0 HA GLU A 80 -0.968 12.785 -2.241 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -2.673 11.886 -3.648 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -1.317 12.407 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -1.917 9.511 -3.909 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -2.386 10.284 -5.409 1.00 0.00 H new ATOM 977 N LEU A 81 -2.104 11.081 -0.774 1.00 0.00 N ATOM 978 CA LEU A 81 -2.626 10.256 0.313 1.00 0.00 C ATOM 979 C LEU A 81 -3.932 9.597 -0.171 1.00 0.00 C ATOM 980 O LEU A 81 -4.563 10.130 -1.088 1.00 0.00 O ATOM 981 CB LEU A 81 -2.880 11.191 1.533 1.00 0.00 C ATOM 982 CG LEU A 81 -1.720 12.190 1.876 1.00 0.00 C ATOM 983 CD1 LEU A 81 -2.109 13.195 2.973 1.00 0.00 C ATOM 984 CD2 LEU A 81 -0.426 11.454 2.257 1.00 0.00 C ATOM 0 H LEU A 81 -2.577 11.982 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 81 -1.930 9.470 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.786 11.766 1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -3.072 10.571 2.409 1.00 0.00 H new ATOM 0 HG LEU A 81 -1.535 12.758 0.964 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -1.269 13.862 3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -2.967 13.780 2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -2.367 12.657 3.885 1.00 0.00 H new ATOM 0 HD21 LEU A 81 0.352 12.182 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -0.607 10.828 3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -0.104 10.830 1.424 1.00 0.00 H new ATOM 996 N PRO A 82 -4.384 8.445 0.412 1.00 0.00 N ATOM 997 CA PRO A 82 -5.676 7.833 0.020 1.00 0.00 C ATOM 998 C PRO A 82 -6.867 8.703 0.481 1.00 0.00 C ATOM 999 O PRO A 82 -7.928 8.675 -0.124 1.00 0.00 O ATOM 1000 CB PRO A 82 -5.635 6.452 0.707 1.00 0.00 C ATOM 1001 CG PRO A 82 -4.781 6.675 1.912 1.00 0.00 C ATOM 1002 CD PRO A 82 -3.705 7.652 1.473 1.00 0.00 C ATOM 0 HA PRO A 82 -5.812 7.747 -1.058 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.634 6.113 0.982 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.210 5.692 0.051 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -5.366 7.081 2.738 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -4.343 5.740 2.261 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -3.372 8.283 2.297 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -2.824 7.137 1.090 1.00 0.00 H new ATOM 1010 N ALA A 83 -6.646 9.504 1.535 1.00 0.00 N ATOM 1011 CA ALA A 83 -7.605 10.521 1.992 1.00 0.00 C ATOM 1012 C ALA A 83 -7.728 11.657 0.952 1.00 0.00 C ATOM 1013 O ALA A 83 -8.827 12.131 0.654 1.00 0.00 O ATOM 1014 CB ALA A 83 -7.155 11.073 3.343 1.00 0.00 C ATOM 0 H ALA A 83 -5.795 9.464 2.096 1.00 0.00 H new ATOM 0 HA ALA A 83 -8.587 10.062 2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -7.865 11.827 3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -7.110 10.263 4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -6.168 11.524 3.241 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.564 12.037 0.386 1.00 0.00 N ATOM 1021 CA ASP A 84 -6.432 13.108 -0.630 1.00 0.00 C ATOM 1022 C ASP A 84 -7.114 12.700 -1.953 1.00 0.00 C ATOM 1023 O ASP A 84 -7.764 13.516 -2.620 1.00 0.00 O ATOM 1024 CB ASP A 84 -4.920 13.395 -0.853 1.00 0.00 C ATOM 1025 CG ASP A 84 -4.623 14.470 -1.917 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -4.870 15.666 -1.651 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -4.136 14.127 -3.013 1.00 0.00 O ATOM 0 H ASP A 84 -5.673 11.602 0.625 1.00 0.00 H new ATOM 0 HA ASP A 84 -6.929 14.011 -0.275 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -4.479 13.707 0.094 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.426 12.468 -1.144 1.00 0.00 H new ATOM 1032 N LEU A 85 -6.933 11.421 -2.315 1.00 0.00 N ATOM 1033 CA LEU A 85 -7.548 10.801 -3.503 1.00 0.00 C ATOM 1034 C LEU A 85 -9.057 10.543 -3.302 1.00 0.00 C ATOM 1035 O LEU A 85 -9.797 10.445 -4.283 1.00 0.00 O ATOM 1036 CB LEU A 85 -6.817 9.469 -3.804 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.337 9.587 -4.296 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -4.662 8.207 -4.301 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.241 10.248 -5.700 1.00 0.00 C ATOM 0 H LEU A 85 -6.347 10.777 -1.784 1.00 0.00 H new ATOM 0 HA LEU A 85 -7.448 11.488 -4.343 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -6.830 8.860 -2.900 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.387 8.929 -4.560 1.00 0.00 H new ATOM 0 HG LEU A 85 -4.811 10.236 -3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -3.633 8.307 -4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -4.668 7.795 -3.292 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.205 7.539 -4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.196 10.310 -6.002 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -5.793 9.648 -6.423 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -5.667 11.250 -5.660 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.495 10.429 -2.031 1.00 0.00 N ATOM 1052 CA GLY A 86 -10.896 10.108 -1.704 1.00 0.00 C ATOM 1053 C GLY A 86 -11.185 8.605 -1.737 1.00 0.00 C ATOM 1054 O GLY A 86 -12.328 8.187 -1.931 1.00 0.00 O ATOM 0 H GLY A 86 -8.896 10.555 -1.215 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -11.131 10.497 -0.713 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.554 10.615 -2.410 1.00 0.00 H new ATOM 1058 N MET A 87 -10.123 7.814 -1.556 1.00 0.00 N ATOM 1059 CA MET A 87 -10.156 6.338 -1.494 1.00 0.00 C ATOM 1060 C MET A 87 -10.758 5.854 -0.144 1.00 0.00 C ATOM 1061 O MET A 87 -10.775 6.605 0.842 1.00 0.00 O ATOM 1062 CB MET A 87 -8.697 5.815 -1.669 1.00 0.00 C ATOM 1063 CG MET A 87 -8.557 4.342 -2.065 1.00 0.00 C ATOM 1064 SD MET A 87 -6.835 3.810 -2.183 1.00 0.00 S ATOM 1065 CE MET A 87 -6.116 5.019 -3.290 1.00 0.00 C ATOM 0 H MET A 87 -9.182 8.190 -1.444 1.00 0.00 H new ATOM 0 HA MET A 87 -10.791 5.946 -2.288 1.00 0.00 H new ATOM 0 HB2 MET A 87 -8.202 6.423 -2.426 1.00 0.00 H new ATOM 0 HB3 MET A 87 -8.161 5.972 -0.733 1.00 0.00 H new ATOM 0 HG2 MET A 87 -9.074 3.723 -1.332 1.00 0.00 H new ATOM 0 HG3 MET A 87 -9.049 4.180 -3.024 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.453 4.518 -3.995 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.909 5.529 -3.837 1.00 0.00 H new ATOM 0 HE3 MET A 87 -5.547 5.748 -2.713 1.00 0.00 H new ATOM 1075 N GLU A 88 -11.215 4.590 -0.106 1.00 0.00 N ATOM 1076 CA GLU A 88 -11.889 3.983 1.071 1.00 0.00 C ATOM 1077 C GLU A 88 -11.411 2.524 1.245 1.00 0.00 C ATOM 1078 O GLU A 88 -10.951 1.920 0.278 1.00 0.00 O ATOM 1079 CB GLU A 88 -13.433 4.037 0.859 1.00 0.00 C ATOM 1080 CG GLU A 88 -14.280 3.473 2.020 1.00 0.00 C ATOM 1081 CD GLU A 88 -15.787 3.472 1.721 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -16.250 2.567 0.994 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -16.514 4.367 2.199 1.00 0.00 O ATOM 0 H GLU A 88 -11.129 3.950 -0.895 1.00 0.00 H new ATOM 0 HA GLU A 88 -11.637 4.538 1.975 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -13.724 5.074 0.690 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -13.678 3.485 -0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -13.958 2.454 2.236 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -14.094 4.063 2.918 1.00 0.00 H new ATOM 1090 N SER A 89 -11.526 1.973 2.476 1.00 0.00 N ATOM 1091 CA SER A 89 -11.166 0.570 2.776 1.00 0.00 C ATOM 1092 C SER A 89 -11.945 -0.412 1.868 1.00 0.00 C ATOM 1093 O SER A 89 -13.180 -0.427 1.890 1.00 0.00 O ATOM 1094 CB SER A 89 -11.462 0.262 4.263 1.00 0.00 C ATOM 1095 OG SER A 89 -10.833 1.196 5.118 1.00 0.00 O ATOM 0 H SER A 89 -11.870 2.488 3.286 1.00 0.00 H new ATOM 0 HA SER A 89 -10.102 0.440 2.581 1.00 0.00 H new ATOM 0 HB2 SER A 89 -12.539 0.279 4.432 1.00 0.00 H new ATOM 0 HB3 SER A 89 -11.117 -0.744 4.504 1.00 0.00 H new ATOM 0 HG SER A 89 -11.040 0.977 6.051 1.00 0.00 H new ATOM 1101 N GLY A 90 -11.212 -1.208 1.066 1.00 0.00 N ATOM 1102 CA GLY A 90 -11.809 -2.208 0.161 1.00 0.00 C ATOM 1103 C GLY A 90 -11.700 -1.849 -1.311 1.00 0.00 C ATOM 1104 O GLY A 90 -11.929 -2.709 -2.171 1.00 0.00 O ATOM 0 H GLY A 90 -10.193 -1.176 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -11.324 -3.170 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -12.861 -2.333 0.417 1.00 0.00 H new ATOM 1108 N ASP A 91 -11.385 -0.568 -1.590 1.00 0.00 N ATOM 1109 CA ASP A 91 -11.220 -0.019 -2.965 1.00 0.00 C ATOM 1110 C ASP A 91 -10.184 -0.824 -3.811 1.00 0.00 C ATOM 1111 O ASP A 91 -9.492 -1.720 -3.286 1.00 0.00 O ATOM 1112 CB ASP A 91 -10.821 1.485 -2.852 1.00 0.00 C ATOM 1113 CG ASP A 91 -11.126 2.307 -4.116 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -12.258 2.819 -4.242 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.250 2.434 -4.997 1.00 0.00 O ATOM 0 H ASP A 91 -11.234 0.130 -0.861 1.00 0.00 H new ATOM 0 HA ASP A 91 -12.167 -0.113 -3.496 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -11.347 1.928 -2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -9.755 1.553 -2.635 1.00 0.00 H new ATOM 1120 N LEU A 92 -10.022 -0.461 -5.105 1.00 0.00 N ATOM 1121 CA LEU A 92 -9.201 -1.223 -6.042 1.00 0.00 C ATOM 1122 C LEU A 92 -8.254 -0.251 -6.766 1.00 0.00 C ATOM 1123 O LEU A 92 -8.670 0.565 -7.594 1.00 0.00 O ATOM 1124 CB LEU A 92 -10.063 -1.994 -7.077 1.00 0.00 C ATOM 1125 CG LEU A 92 -9.250 -2.845 -8.111 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -8.401 -3.928 -7.402 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -10.169 -3.457 -9.199 1.00 0.00 C ATOM 0 H LEU A 92 -10.459 0.365 -5.515 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.634 -1.966 -5.481 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.744 -2.655 -6.540 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -10.678 -1.277 -7.622 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.561 -2.171 -8.620 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.848 -4.502 -8.146 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.700 -3.450 -6.718 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -9.056 -4.595 -6.842 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.568 -4.040 -9.897 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.909 -4.105 -8.728 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.677 -2.657 -9.738 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.993 -0.342 -6.395 1.00 0.00 N ATOM 1140 CA ILE A 93 -5.881 0.295 -7.097 1.00 0.00 C ATOM 1141 C ILE A 93 -5.373 -0.702 -8.161 1.00 0.00 C ATOM 1142 O ILE A 93 -5.452 -1.924 -7.965 1.00 0.00 O ATOM 1143 CB ILE A 93 -4.730 0.667 -6.086 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -5.307 1.445 -4.855 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -3.595 1.478 -6.773 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -4.331 1.631 -3.700 1.00 0.00 C ATOM 0 H ILE A 93 -6.698 -0.874 -5.576 1.00 0.00 H new ATOM 0 HA ILE A 93 -6.207 1.221 -7.571 1.00 0.00 H new ATOM 0 HB ILE A 93 -4.291 -0.266 -5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -5.644 2.426 -5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -6.186 0.915 -4.488 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -2.822 1.714 -6.041 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -3.162 0.887 -7.580 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -4.004 2.403 -7.180 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -4.820 2.180 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -4.012 0.656 -3.333 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -3.462 2.191 -4.045 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.841 -0.191 -9.273 1.00 0.00 N ATOM 1159 CA GLU A 94 -4.357 -1.014 -10.389 1.00 0.00 C ATOM 1160 C GLU A 94 -2.857 -0.801 -10.514 1.00 0.00 C ATOM 1161 O GLU A 94 -2.312 0.168 -9.968 1.00 0.00 O ATOM 1162 CB GLU A 94 -5.071 -0.631 -11.710 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.566 -1.000 -11.745 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.273 -0.553 -13.032 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -6.833 -0.949 -14.134 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -8.282 0.181 -12.949 1.00 0.00 O ATOM 0 H GLU A 94 -4.732 0.811 -9.428 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.575 -2.064 -10.195 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.969 0.443 -11.868 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.566 -1.125 -12.540 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.669 -2.080 -11.639 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -7.065 -0.546 -10.889 1.00 0.00 H new ATOM 1173 N VAL A 95 -2.189 -1.704 -11.233 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.738 -1.657 -11.433 1.00 0.00 C ATOM 1175 C VAL A 95 -0.431 -1.942 -12.913 1.00 0.00 C ATOM 1176 O VAL A 95 -0.769 -3.009 -13.438 1.00 0.00 O ATOM 1177 CB VAL A 95 0.021 -2.676 -10.508 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.530 -2.669 -10.802 1.00 0.00 C ATOM 1179 CG2 VAL A 95 -0.260 -2.418 -9.005 1.00 0.00 C ATOM 0 H VAL A 95 -2.641 -2.493 -11.696 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.385 -0.663 -11.161 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.364 -3.670 -10.738 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.031 -3.383 -10.148 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.699 -2.948 -11.842 1.00 0.00 H new ATOM 0 HG13 VAL A 95 1.931 -1.671 -10.624 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.285 -3.145 -8.403 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.066 -1.412 -8.741 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.328 -2.515 -8.813 1.00 0.00 H new ATOM 1189 N TRP A 96 0.204 -0.968 -13.570 1.00 0.00 N ATOM 1190 CA TRP A 96 0.533 -1.011 -15.000 1.00 0.00 C ATOM 1191 C TRP A 96 2.019 -0.657 -15.192 1.00 0.00 C ATOM 1192 O TRP A 96 2.410 0.491 -14.974 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.378 -0.011 -15.767 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.851 -0.395 -15.765 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.858 0.157 -15.015 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.469 -1.439 -16.537 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -4.049 -0.459 -15.292 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.839 -1.443 -16.219 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -1.997 -2.367 -17.471 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -4.738 -2.334 -16.798 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -2.889 -3.251 -18.047 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.249 -3.228 -17.711 1.00 0.00 C ATOM 0 H TRP A 96 0.511 -0.109 -13.114 1.00 0.00 H new ATOM 0 HA TRP A 96 0.361 -2.012 -15.395 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -0.270 0.979 -15.323 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.033 0.063 -16.798 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.730 0.962 -14.307 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.949 -0.222 -14.874 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -0.951 -2.392 -17.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -5.786 -2.320 -16.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.532 -3.972 -18.768 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -4.923 -3.928 -18.181 1.00 0.00 H new