USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 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 Set 1.1: A 31 GLN :FLIP amide:sc= -0.053 F(o=-1.6!,f=0.096) USER MOD Set 1.2: A 38 THR OG1 : rot 36:sc= 0.149 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 42 SER OG : rot 180:sc= -0.41 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0107 USER MOD Single : A 47 SER OG : rot 180:sc= -0.115 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 169:sc= -0.929 (180deg=-1.03) USER MOD Single : A 54 SER OG : rot 60:sc= 1.25 USER MOD Single : A 55 HIS : no HD1:sc= -0.215 X(o=-0.21,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+ 170:sc=-0.00698 (180deg=-0.122) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -155:sc= -2.55! (180deg=-2.68!) USER MOD Single : A 89 SER OG : rot 180:sc= 0.00367 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -3.327 1.303 11.513 1.00 0.00 N ATOM 73 CA GLN A 25 -2.917 1.324 10.105 1.00 0.00 C ATOM 74 C GLN A 25 -4.140 1.118 9.216 1.00 0.00 C ATOM 75 O GLN A 25 -5.147 0.511 9.609 1.00 0.00 O ATOM 76 CB GLN A 25 -1.845 0.232 9.796 1.00 0.00 C ATOM 77 CG GLN A 25 -0.610 0.235 10.725 1.00 0.00 C ATOM 78 CD GLN A 25 0.414 -0.858 10.397 1.00 0.00 C ATOM 79 OE1 GLN A 25 0.563 -1.262 9.246 1.00 0.00 O ATOM 80 NE2 GLN A 25 1.124 -1.348 11.405 1.00 0.00 N ATOM 0 HA GLN A 25 -2.466 2.295 9.900 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.321 -0.747 9.855 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.506 0.360 8.768 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.122 1.208 10.662 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.942 0.111 11.756 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.979 -0.994 12.350 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.815 -2.079 11.234 1.00 0.00 H new ATOM 89 N LEU A 26 -4.007 1.630 8.004 1.00 0.00 N ATOM 90 CA LEU A 26 -5.035 1.650 6.983 1.00 0.00 C ATOM 91 C LEU A 26 -4.773 0.482 6.017 1.00 0.00 C ATOM 92 O LEU A 26 -3.807 0.497 5.256 1.00 0.00 O ATOM 93 CB LEU A 26 -5.030 3.036 6.261 1.00 0.00 C ATOM 94 CG LEU A 26 -5.645 4.246 7.062 1.00 0.00 C ATOM 95 CD1 LEU A 26 -4.972 4.492 8.430 1.00 0.00 C ATOM 96 CD2 LEU A 26 -5.641 5.531 6.203 1.00 0.00 C ATOM 0 H LEU A 26 -3.137 2.063 7.693 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.027 1.522 7.416 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.000 3.284 6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.576 2.935 5.323 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.676 3.969 7.284 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.448 5.340 8.923 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.078 3.604 9.053 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.914 4.706 8.282 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.070 6.353 6.776 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.617 5.779 5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.233 5.369 5.303 1.00 0.00 H new ATOM 108 N GLN A 27 -5.646 -0.532 6.086 1.00 0.00 N ATOM 109 CA GLN A 27 -5.526 -1.760 5.291 1.00 0.00 C ATOM 110 C GLN A 27 -6.087 -1.495 3.887 1.00 0.00 C ATOM 111 O GLN A 27 -7.306 -1.419 3.690 1.00 0.00 O ATOM 112 CB GLN A 27 -6.269 -2.924 5.994 1.00 0.00 C ATOM 113 CG GLN A 27 -5.731 -3.242 7.407 1.00 0.00 C ATOM 114 CD GLN A 27 -6.525 -4.323 8.142 1.00 0.00 C ATOM 115 OE1 GLN A 27 -7.121 -5.210 7.527 1.00 0.00 O ATOM 116 NE2 GLN A 27 -6.520 -4.266 9.463 1.00 0.00 N ATOM 0 H GLN A 27 -6.461 -0.522 6.700 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.480 -2.051 5.200 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.328 -2.676 6.066 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.192 -3.818 5.376 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.691 -3.560 7.327 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.740 -2.329 8.003 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.016 -3.518 9.939 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.020 -4.970 10.006 1.00 0.00 H new ATOM 125 N LEU A 28 -5.178 -1.311 2.928 1.00 0.00 N ATOM 126 CA LEU A 28 -5.517 -0.938 1.554 1.00 0.00 C ATOM 127 C LEU A 28 -5.267 -2.146 0.642 1.00 0.00 C ATOM 128 O LEU A 28 -4.234 -2.822 0.765 1.00 0.00 O ATOM 129 CB LEU A 28 -4.649 0.269 1.095 1.00 0.00 C ATOM 130 CG LEU A 28 -4.599 1.488 2.075 1.00 0.00 C ATOM 131 CD1 LEU A 28 -3.679 2.600 1.542 1.00 0.00 C ATOM 132 CD2 LEU A 28 -6.009 2.029 2.390 1.00 0.00 C ATOM 0 H LEU A 28 -4.176 -1.418 3.085 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.565 -0.645 1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.630 -0.083 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.025 0.617 0.133 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.175 1.129 3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.667 3.431 2.247 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.668 2.210 1.424 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.049 2.947 0.577 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.930 2.874 3.073 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.489 2.353 1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.605 1.243 2.853 1.00 0.00 H new ATOM 144 N ARG A 29 -6.211 -2.411 -0.266 1.00 0.00 N ATOM 145 CA ARG A 29 -6.096 -3.484 -1.260 1.00 0.00 C ATOM 146 C ARG A 29 -5.471 -2.904 -2.528 1.00 0.00 C ATOM 147 O ARG A 29 -5.900 -1.871 -3.011 1.00 0.00 O ATOM 148 CB ARG A 29 -7.486 -4.120 -1.536 1.00 0.00 C ATOM 149 CG ARG A 29 -8.052 -4.891 -0.322 1.00 0.00 C ATOM 150 CD ARG A 29 -9.427 -5.524 -0.586 1.00 0.00 C ATOM 151 NE ARG A 29 -9.826 -6.430 0.511 1.00 0.00 N ATOM 152 CZ ARG A 29 -11.078 -6.828 0.770 1.00 0.00 C ATOM 153 NH1 ARG A 29 -12.113 -6.283 0.133 1.00 0.00 N ATOM 154 NH2 ARG A 29 -11.284 -7.751 1.696 1.00 0.00 N ATOM 0 H ARG A 29 -7.082 -1.884 -0.333 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.455 -4.281 -0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.188 -3.336 -1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.406 -4.799 -2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.349 -5.674 -0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.131 -4.211 0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.174 -4.739 -0.701 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.400 -6.077 -1.525 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.087 -6.781 1.121 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.957 -5.553 -0.562 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.061 -6.596 0.340 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.494 -8.150 2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.233 -8.063 1.903 1.00 0.00 H new ATOM 168 N VAL A 30 -4.440 -3.579 -3.029 1.00 0.00 N ATOM 169 CA VAL A 30 -3.628 -3.120 -4.166 1.00 0.00 C ATOM 170 C VAL A 30 -3.699 -4.198 -5.260 1.00 0.00 C ATOM 171 O VAL A 30 -3.244 -5.324 -5.044 1.00 0.00 O ATOM 172 CB VAL A 30 -2.118 -2.869 -3.754 1.00 0.00 C ATOM 173 CG1 VAL A 30 -1.419 -1.929 -4.756 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.979 -2.348 -2.300 1.00 0.00 C ATOM 0 H VAL A 30 -4.135 -4.477 -2.654 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.022 -2.169 -4.524 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.615 -3.836 -3.788 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.385 -1.774 -4.449 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.439 -2.376 -5.750 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.938 -0.971 -4.779 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.925 -2.193 -2.068 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.516 -1.405 -2.199 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.398 -3.080 -1.610 1.00 0.00 H new ATOM 184 N GLN A 31 -4.240 -3.858 -6.438 1.00 0.00 N ATOM 185 CA GLN A 31 -4.518 -4.845 -7.502 1.00 0.00 C ATOM 186 C GLN A 31 -3.984 -4.324 -8.836 1.00 0.00 C ATOM 187 O GLN A 31 -4.158 -3.152 -9.144 1.00 0.00 O ATOM 188 CB GLN A 31 -6.039 -5.145 -7.621 1.00 0.00 C ATOM 189 CG GLN A 31 -6.690 -5.736 -6.349 1.00 0.00 C ATOM 190 CD GLN A 31 -8.096 -6.297 -6.581 1.00 0.00 C ATOM 191 OE1 GLN A 31 -9.111 -5.456 -6.483 1.00 0.00 O flip ATOM 192 NE2 GLN A 31 -8.261 -7.470 -6.887 1.00 0.00 N flip ATOM 0 H GLN A 31 -4.497 -2.902 -6.683 1.00 0.00 H new ATOM 0 HA GLN A 31 -4.015 -5.776 -7.240 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -6.557 -4.222 -7.881 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -6.193 -5.840 -8.446 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.052 -6.529 -5.960 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.739 -4.962 -5.583 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.459 -8.097 -6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.200 -7.821 -7.074 1.00 0.00 H new ATOM 201 N GLY A 32 -3.385 -5.222 -9.630 1.00 0.00 N ATOM 202 CA GLY A 32 -2.829 -4.877 -10.941 1.00 0.00 C ATOM 203 C GLY A 32 -3.858 -5.074 -12.038 1.00 0.00 C ATOM 204 O GLY A 32 -5.012 -5.436 -11.754 1.00 0.00 O ATOM 0 H GLY A 32 -3.274 -6.205 -9.380 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.492 -3.840 -10.936 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.954 -5.495 -11.143 1.00 0.00 H new ATOM 302 N THR A 38 -2.846 -9.673 -7.238 1.00 0.00 N ATOM 303 CA THR A 38 -3.695 -9.153 -6.140 1.00 0.00 C ATOM 304 C THR A 38 -2.957 -9.261 -4.794 1.00 0.00 C ATOM 305 O THR A 38 -2.581 -10.361 -4.371 1.00 0.00 O ATOM 306 CB THR A 38 -5.039 -9.954 -6.063 1.00 0.00 C ATOM 307 OG1 THR A 38 -5.675 -9.946 -7.349 1.00 0.00 O ATOM 308 CG2 THR A 38 -6.016 -9.380 -5.009 1.00 0.00 C ATOM 0 HA THR A 38 -3.914 -8.105 -6.346 1.00 0.00 H new ATOM 0 HB THR A 38 -4.791 -10.971 -5.760 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.993 -9.984 -8.052 1.00 0.00 H new ATOM 0 HG21 THR A 38 -6.930 -9.974 -4.999 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.550 -9.414 -4.024 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.257 -8.347 -5.261 1.00 0.00 H new ATOM 316 N LEU A 39 -2.751 -8.119 -4.138 1.00 0.00 N ATOM 317 CA LEU A 39 -2.129 -8.035 -2.805 1.00 0.00 C ATOM 318 C LEU A 39 -2.994 -7.129 -1.916 1.00 0.00 C ATOM 319 O LEU A 39 -3.741 -6.301 -2.431 1.00 0.00 O ATOM 320 CB LEU A 39 -0.691 -7.436 -2.926 1.00 0.00 C ATOM 321 CG LEU A 39 0.278 -7.702 -1.724 1.00 0.00 C ATOM 322 CD1 LEU A 39 0.725 -9.183 -1.676 1.00 0.00 C ATOM 323 CD2 LEU A 39 1.495 -6.749 -1.754 1.00 0.00 C ATOM 0 H LEU A 39 -3.013 -7.210 -4.518 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.058 -9.030 -2.367 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.230 -7.833 -3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.780 -6.358 -3.061 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.276 -7.495 -0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.396 -9.333 -0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.150 -9.824 -1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.244 -9.437 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.145 -6.962 -0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.049 -6.895 -2.681 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.150 -5.717 -1.696 1.00 0.00 H new ATOM 335 N GLU A 40 -2.941 -7.314 -0.593 1.00 0.00 N ATOM 336 CA GLU A 40 -3.408 -6.293 0.362 1.00 0.00 C ATOM 337 C GLU A 40 -2.344 -6.110 1.448 1.00 0.00 C ATOM 338 O GLU A 40 -1.773 -7.085 1.954 1.00 0.00 O ATOM 339 CB GLU A 40 -4.793 -6.638 0.967 1.00 0.00 C ATOM 340 CG GLU A 40 -4.855 -7.944 1.774 1.00 0.00 C ATOM 341 CD GLU A 40 -6.240 -8.224 2.393 1.00 0.00 C ATOM 342 OE1 GLU A 40 -7.269 -7.968 1.719 1.00 0.00 O ATOM 343 OE2 GLU A 40 -6.310 -8.708 3.546 1.00 0.00 O ATOM 0 H GLU A 40 -2.580 -8.161 -0.155 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.548 -5.353 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.103 -5.817 1.613 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.520 -6.697 0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.582 -8.776 1.124 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.112 -7.904 2.570 1.00 0.00 H new ATOM 350 N VAL A 41 -2.050 -4.853 1.748 1.00 0.00 N ATOM 351 CA VAL A 41 -1.051 -4.456 2.744 1.00 0.00 C ATOM 352 C VAL A 41 -1.659 -3.409 3.699 1.00 0.00 C ATOM 353 O VAL A 41 -2.535 -2.627 3.308 1.00 0.00 O ATOM 354 CB VAL A 41 0.241 -3.898 2.013 1.00 0.00 C ATOM 355 CG1 VAL A 41 -0.134 -2.837 0.959 1.00 0.00 C ATOM 356 CG2 VAL A 41 1.296 -3.356 3.020 1.00 0.00 C ATOM 0 H VAL A 41 -2.507 -4.059 1.299 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.754 -5.321 3.337 1.00 0.00 H new ATOM 0 HB VAL A 41 0.706 -4.736 1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.771 -2.471 0.473 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.792 -3.282 0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.646 -2.006 1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.163 -2.985 2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.860 -2.545 3.603 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.606 -4.158 3.690 1.00 0.00 H new ATOM 366 N SER A 42 -1.180 -3.407 4.952 1.00 0.00 N ATOM 367 CA SER A 42 -1.567 -2.411 5.948 1.00 0.00 C ATOM 368 C SER A 42 -0.549 -1.258 5.866 1.00 0.00 C ATOM 369 O SER A 42 0.623 -1.429 6.205 1.00 0.00 O ATOM 370 CB SER A 42 -1.587 -3.056 7.355 1.00 0.00 C ATOM 371 OG SER A 42 -2.422 -4.206 7.375 1.00 0.00 O ATOM 0 H SER A 42 -0.514 -4.098 5.298 1.00 0.00 H new ATOM 0 HA SER A 42 -2.569 -2.027 5.757 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.574 -3.332 7.647 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.943 -2.331 8.087 1.00 0.00 H new ATOM 0 HG SER A 42 -2.418 -4.598 8.273 1.00 0.00 H new ATOM 377 N LEU A 43 -1.004 -0.122 5.336 1.00 0.00 N ATOM 378 CA LEU A 43 -0.209 1.112 5.225 1.00 0.00 C ATOM 379 C LEU A 43 -0.520 2.032 6.409 1.00 0.00 C ATOM 380 O LEU A 43 -1.675 2.322 6.664 1.00 0.00 O ATOM 381 CB LEU A 43 -0.523 1.835 3.881 1.00 0.00 C ATOM 382 CG LEU A 43 0.115 3.254 3.695 1.00 0.00 C ATOM 383 CD1 LEU A 43 1.632 3.227 3.912 1.00 0.00 C ATOM 384 CD2 LEU A 43 -0.227 3.849 2.321 1.00 0.00 C ATOM 0 H LEU A 43 -1.949 -0.027 4.965 1.00 0.00 H new ATOM 0 HA LEU A 43 0.851 0.858 5.241 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.187 1.198 3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.605 1.930 3.788 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.319 3.899 4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.037 4.229 3.774 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.849 2.884 4.924 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.090 2.548 3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.232 4.833 2.226 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.153 3.195 1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.309 3.942 2.224 1.00 0.00 H new ATOM 396 N SER A 44 0.525 2.547 7.076 1.00 0.00 N ATOM 397 CA SER A 44 0.370 3.441 8.233 1.00 0.00 C ATOM 398 C SER A 44 0.036 4.859 7.724 1.00 0.00 C ATOM 399 O SER A 44 0.605 5.304 6.727 1.00 0.00 O ATOM 400 CB SER A 44 1.671 3.438 9.065 1.00 0.00 C ATOM 401 OG SER A 44 1.967 2.141 9.559 1.00 0.00 O ATOM 0 H SER A 44 1.496 2.356 6.830 1.00 0.00 H new ATOM 0 HA SER A 44 -0.442 3.098 8.874 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.498 3.792 8.450 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.573 4.133 9.899 1.00 0.00 H new ATOM 0 HG SER A 44 2.797 2.171 10.080 1.00 0.00 H new ATOM 407 N ARG A 45 -0.913 5.543 8.395 1.00 0.00 N ATOM 408 CA ARG A 45 -1.415 6.871 7.963 1.00 0.00 C ATOM 409 C ARG A 45 -0.332 7.976 7.974 1.00 0.00 C ATOM 410 O ARG A 45 -0.462 8.974 7.250 1.00 0.00 O ATOM 411 CB ARG A 45 -2.652 7.293 8.798 1.00 0.00 C ATOM 412 CG ARG A 45 -2.421 7.351 10.323 1.00 0.00 C ATOM 413 CD ARG A 45 -3.705 7.682 11.097 1.00 0.00 C ATOM 414 NE ARG A 45 -4.279 8.977 10.681 1.00 0.00 N ATOM 415 CZ ARG A 45 -5.576 9.207 10.417 1.00 0.00 C ATOM 416 NH1 ARG A 45 -6.482 8.234 10.506 1.00 0.00 N ATOM 417 NH2 ARG A 45 -5.961 10.421 10.070 1.00 0.00 N ATOM 0 H ARG A 45 -1.353 5.196 9.247 1.00 0.00 H new ATOM 0 HA ARG A 45 -1.715 6.757 6.921 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -2.983 8.274 8.458 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.464 6.595 8.595 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.030 6.393 10.665 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -1.663 8.102 10.545 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.439 6.892 10.938 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.489 7.707 12.165 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.637 9.764 10.586 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.196 7.294 10.779 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.462 8.429 10.301 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -5.276 11.174 10.004 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.943 10.606 9.867 1.00 0.00 H new ATOM 431 N ASP A 46 0.724 7.796 8.786 1.00 0.00 N ATOM 432 CA ASP A 46 1.860 8.746 8.851 1.00 0.00 C ATOM 433 C ASP A 46 2.909 8.413 7.763 1.00 0.00 C ATOM 434 O ASP A 46 3.752 9.249 7.431 1.00 0.00 O ATOM 435 CB ASP A 46 2.524 8.717 10.258 1.00 0.00 C ATOM 436 CG ASP A 46 3.336 7.434 10.540 1.00 0.00 C ATOM 437 OD1 ASP A 46 2.741 6.338 10.563 1.00 0.00 O ATOM 438 OD2 ASP A 46 4.574 7.517 10.721 1.00 0.00 O ATOM 0 H ASP A 46 0.819 6.997 9.413 1.00 0.00 H new ATOM 0 HA ASP A 46 1.472 9.749 8.671 1.00 0.00 H new ATOM 0 HB2 ASP A 46 3.182 9.581 10.356 1.00 0.00 H new ATOM 0 HB3 ASP A 46 1.749 8.819 11.017 1.00 0.00 H new ATOM 443 N SER A 47 2.848 7.175 7.239 1.00 0.00 N ATOM 444 CA SER A 47 3.750 6.677 6.198 1.00 0.00 C ATOM 445 C SER A 47 3.129 6.926 4.806 1.00 0.00 C ATOM 446 O SER A 47 1.937 6.670 4.612 1.00 0.00 O ATOM 447 CB SER A 47 4.012 5.172 6.412 1.00 0.00 C ATOM 448 OG SER A 47 4.547 4.930 7.701 1.00 0.00 O ATOM 0 H SER A 47 2.157 6.486 7.536 1.00 0.00 H new ATOM 0 HA SER A 47 4.700 7.208 6.256 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.082 4.616 6.290 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.704 4.808 5.653 1.00 0.00 H new ATOM 0 HG SER A 47 4.704 3.969 7.815 1.00 0.00 H new ATOM 454 N PRO A 48 3.922 7.451 3.819 1.00 0.00 N ATOM 455 CA PRO A 48 3.429 7.697 2.453 1.00 0.00 C ATOM 456 C PRO A 48 3.173 6.406 1.665 1.00 0.00 C ATOM 457 O PRO A 48 3.665 5.335 2.018 1.00 0.00 O ATOM 458 CB PRO A 48 4.533 8.555 1.771 1.00 0.00 C ATOM 459 CG PRO A 48 5.664 8.677 2.754 1.00 0.00 C ATOM 460 CD PRO A 48 5.335 7.842 3.981 1.00 0.00 C ATOM 0 HA PRO A 48 2.463 8.200 2.480 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.873 8.084 0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.147 9.539 1.503 1.00 0.00 H new ATOM 0 HG2 PRO A 48 6.595 8.335 2.303 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.810 9.720 3.035 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.981 6.966 4.045 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.482 8.414 4.897 1.00 0.00 H new ATOM 468 N LEU A 49 2.440 6.565 0.561 1.00 0.00 N ATOM 469 CA LEU A 49 2.088 5.492 -0.382 1.00 0.00 C ATOM 470 C LEU A 49 3.329 4.817 -0.968 1.00 0.00 C ATOM 471 O LEU A 49 3.250 3.666 -1.354 1.00 0.00 O ATOM 472 CB LEU A 49 1.181 6.071 -1.514 1.00 0.00 C ATOM 473 CG LEU A 49 -0.344 6.182 -1.201 1.00 0.00 C ATOM 474 CD1 LEU A 49 -1.010 4.797 -1.261 1.00 0.00 C ATOM 475 CD2 LEU A 49 -0.604 6.866 0.153 1.00 0.00 C ATOM 0 H LEU A 49 2.061 7.471 0.287 1.00 0.00 H new ATOM 0 HA LEU A 49 1.540 4.723 0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.549 7.064 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.302 5.448 -2.400 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.793 6.813 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.073 4.895 -1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.884 4.376 -2.258 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.546 4.138 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -1.678 6.923 0.332 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.134 6.288 0.949 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.185 7.872 0.139 1.00 0.00 H new ATOM 487 N LYS A 50 4.467 5.539 -0.994 1.00 0.00 N ATOM 488 CA LYS A 50 5.738 5.033 -1.543 1.00 0.00 C ATOM 489 C LYS A 50 6.209 3.755 -0.823 1.00 0.00 C ATOM 490 O LYS A 50 6.792 2.883 -1.459 1.00 0.00 O ATOM 491 CB LYS A 50 6.835 6.145 -1.508 1.00 0.00 C ATOM 492 CG LYS A 50 7.270 6.658 -0.102 1.00 0.00 C ATOM 493 CD LYS A 50 8.486 5.901 0.493 1.00 0.00 C ATOM 494 CE LYS A 50 8.848 6.372 1.908 1.00 0.00 C ATOM 495 NZ LYS A 50 10.058 5.679 2.422 1.00 0.00 N ATOM 0 H LYS A 50 4.529 6.491 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 50 5.562 4.761 -2.584 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.719 5.766 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.474 6.997 -2.084 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.513 7.718 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.427 6.568 0.584 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.267 4.833 0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.347 6.036 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.020 7.448 1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.009 6.187 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.274 6.022 3.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.885 4.654 2.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.864 5.876 1.795 1.00 0.00 H new ATOM 509 N THR A 51 5.950 3.646 0.506 1.00 0.00 N ATOM 510 CA THR A 51 6.375 2.466 1.288 1.00 0.00 C ATOM 511 C THR A 51 5.474 1.249 0.968 1.00 0.00 C ATOM 512 O THR A 51 5.930 0.102 0.988 1.00 0.00 O ATOM 513 CB THR A 51 6.420 2.747 2.833 1.00 0.00 C ATOM 514 OG1 THR A 51 7.133 1.698 3.497 1.00 0.00 O ATOM 515 CG2 THR A 51 5.034 2.876 3.476 1.00 0.00 C ATOM 0 H THR A 51 5.455 4.354 1.049 1.00 0.00 H new ATOM 0 HA THR A 51 7.397 2.234 0.987 1.00 0.00 H new ATOM 0 HB THR A 51 6.924 3.707 2.949 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.159 1.879 4.460 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.144 3.069 4.543 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.493 3.701 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.478 1.950 3.331 1.00 0.00 H new ATOM 523 N LEU A 52 4.192 1.539 0.657 1.00 0.00 N ATOM 524 CA LEU A 52 3.204 0.554 0.180 1.00 0.00 C ATOM 525 C LEU A 52 3.596 0.043 -1.221 1.00 0.00 C ATOM 526 O LEU A 52 3.443 -1.135 -1.518 1.00 0.00 O ATOM 527 CB LEU A 52 1.779 1.204 0.176 1.00 0.00 C ATOM 528 CG LEU A 52 0.605 0.414 -0.532 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.733 0.634 0.203 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.459 0.789 -2.042 1.00 0.00 C ATOM 0 H LEU A 52 3.811 2.482 0.733 1.00 0.00 H new ATOM 0 HA LEU A 52 3.187 -0.305 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.488 1.377 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.859 2.181 -0.300 1.00 0.00 H new ATOM 0 HG LEU A 52 0.867 -0.643 -0.481 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.522 0.080 -0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.646 0.282 1.231 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.978 1.696 0.203 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.360 0.219 -2.481 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.250 1.855 -2.134 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.385 0.555 -2.566 1.00 0.00 H new ATOM 542 N MET A 53 4.038 0.979 -2.082 1.00 0.00 N ATOM 543 CA MET A 53 4.609 0.678 -3.416 1.00 0.00 C ATOM 544 C MET A 53 5.815 -0.251 -3.284 1.00 0.00 C ATOM 545 O MET A 53 5.872 -1.289 -3.940 1.00 0.00 O ATOM 546 CB MET A 53 5.023 1.982 -4.147 1.00 0.00 C ATOM 547 CG MET A 53 3.881 2.964 -4.338 1.00 0.00 C ATOM 548 SD MET A 53 4.403 4.491 -5.124 1.00 0.00 S ATOM 549 CE MET A 53 2.894 5.436 -5.009 1.00 0.00 C ATOM 0 H MET A 53 4.010 1.977 -1.872 1.00 0.00 H new ATOM 0 HA MET A 53 3.841 0.179 -4.006 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.818 2.468 -3.581 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.437 1.726 -5.122 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.103 2.497 -4.942 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.438 3.192 -3.369 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.094 6.475 -5.272 1.00 0.00 H new ATOM 0 HE2 MET A 53 2.154 5.024 -5.695 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.511 5.387 -3.990 1.00 0.00 H new ATOM 559 N SER A 54 6.706 0.109 -2.340 1.00 0.00 N ATOM 560 CA SER A 54 7.953 -0.631 -2.066 1.00 0.00 C ATOM 561 C SER A 54 7.627 -2.032 -1.530 1.00 0.00 C ATOM 562 O SER A 54 8.368 -2.978 -1.763 1.00 0.00 O ATOM 563 CB SER A 54 8.829 0.135 -1.039 1.00 0.00 C ATOM 564 OG SER A 54 9.108 1.454 -1.473 1.00 0.00 O ATOM 0 H SER A 54 6.580 0.926 -1.743 1.00 0.00 H new ATOM 0 HA SER A 54 8.510 -0.724 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 54 8.318 0.168 -0.077 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.764 -0.403 -0.884 1.00 0.00 H new ATOM 0 HG SER A 54 8.267 1.942 -1.597 1.00 0.00 H new ATOM 570 N HIS A 55 6.488 -2.146 -0.824 1.00 0.00 N ATOM 571 CA HIS A 55 5.988 -3.425 -0.322 1.00 0.00 C ATOM 572 C HIS A 55 5.490 -4.278 -1.499 1.00 0.00 C ATOM 573 O HIS A 55 5.977 -5.382 -1.714 1.00 0.00 O ATOM 574 CB HIS A 55 4.849 -3.199 0.711 1.00 0.00 C ATOM 575 CG HIS A 55 4.421 -4.458 1.432 1.00 0.00 C ATOM 576 ND1 HIS A 55 4.906 -4.817 2.669 1.00 0.00 N ATOM 577 CD2 HIS A 55 3.542 -5.432 1.088 1.00 0.00 C ATOM 578 CE1 HIS A 55 4.346 -5.944 3.054 1.00 0.00 C ATOM 579 NE2 HIS A 55 3.512 -6.340 2.114 1.00 0.00 N ATOM 0 H HIS A 55 5.893 -1.351 -0.589 1.00 0.00 H new ATOM 0 HA HIS A 55 6.798 -3.952 0.182 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.178 -2.464 1.446 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.986 -2.773 0.199 1.00 0.00 H new ATOM 0 HD2 HIS A 55 2.970 -5.483 0.173 1.00 0.00 H new ATOM 0 HE1 HIS A 55 4.538 -6.458 3.984 1.00 0.00 H new ATOM 0 HE2 HIS A 55 2.939 -7.183 2.145 1.00 0.00 H new ATOM 588 N TYR A 56 4.543 -3.712 -2.268 1.00 0.00 N ATOM 589 CA TYR A 56 3.839 -4.393 -3.368 1.00 0.00 C ATOM 590 C TYR A 56 4.806 -4.970 -4.420 1.00 0.00 C ATOM 591 O TYR A 56 4.820 -6.173 -4.641 1.00 0.00 O ATOM 592 CB TYR A 56 2.842 -3.403 -4.036 1.00 0.00 C ATOM 593 CG TYR A 56 2.019 -3.983 -5.212 1.00 0.00 C ATOM 594 CD1 TYR A 56 0.909 -4.799 -4.980 1.00 0.00 C ATOM 595 CD2 TYR A 56 2.345 -3.704 -6.549 1.00 0.00 C ATOM 596 CE1 TYR A 56 0.154 -5.304 -6.024 1.00 0.00 C ATOM 597 CE2 TYR A 56 1.595 -4.213 -7.591 1.00 0.00 C ATOM 598 CZ TYR A 56 0.502 -5.008 -7.323 1.00 0.00 C ATOM 599 OH TYR A 56 -0.256 -5.498 -8.361 1.00 0.00 O ATOM 0 H TYR A 56 4.239 -2.747 -2.139 1.00 0.00 H new ATOM 0 HA TYR A 56 3.297 -5.238 -2.942 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.151 -3.041 -3.275 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.401 -2.539 -4.397 1.00 0.00 H new ATOM 0 HD1 TYR A 56 0.634 -5.041 -3.964 1.00 0.00 H new ATOM 0 HD2 TYR A 56 3.199 -3.079 -6.767 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -0.704 -5.927 -5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 56 1.864 -3.989 -8.613 1.00 0.00 H new ATOM 0 HH TYR A 56 0.123 -5.197 -9.213 1.00 0.00 H new ATOM 609 N GLU A 57 5.594 -4.087 -5.056 1.00 0.00 N ATOM 610 CA GLU A 57 6.521 -4.482 -6.142 1.00 0.00 C ATOM 611 C GLU A 57 7.592 -5.505 -5.683 1.00 0.00 C ATOM 612 O GLU A 57 7.916 -6.433 -6.428 1.00 0.00 O ATOM 613 CB GLU A 57 7.145 -3.236 -6.840 1.00 0.00 C ATOM 614 CG GLU A 57 8.005 -2.323 -5.943 1.00 0.00 C ATOM 615 CD GLU A 57 8.322 -0.953 -6.593 1.00 0.00 C ATOM 616 OE1 GLU A 57 9.203 -0.895 -7.479 1.00 0.00 O ATOM 617 OE2 GLU A 57 7.699 0.071 -6.219 1.00 0.00 O ATOM 0 H GLU A 57 5.611 -3.090 -4.839 1.00 0.00 H new ATOM 0 HA GLU A 57 5.923 -5.004 -6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.760 -3.579 -7.672 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.338 -2.639 -7.265 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.486 -2.159 -4.999 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.940 -2.832 -5.708 1.00 0.00 H new ATOM 624 N GLU A 58 8.094 -5.377 -4.444 1.00 0.00 N ATOM 625 CA GLU A 58 9.091 -6.331 -3.901 1.00 0.00 C ATOM 626 C GLU A 58 8.459 -7.688 -3.524 1.00 0.00 C ATOM 627 O GLU A 58 9.094 -8.736 -3.704 1.00 0.00 O ATOM 628 CB GLU A 58 9.856 -5.716 -2.702 1.00 0.00 C ATOM 629 CG GLU A 58 10.722 -4.487 -3.073 1.00 0.00 C ATOM 630 CD GLU A 58 11.751 -4.760 -4.184 1.00 0.00 C ATOM 631 OE1 GLU A 58 12.783 -5.407 -3.907 1.00 0.00 O ATOM 632 OE2 GLU A 58 11.518 -4.356 -5.344 1.00 0.00 O ATOM 0 H GLU A 58 7.832 -4.631 -3.800 1.00 0.00 H new ATOM 0 HA GLU A 58 9.809 -6.528 -4.697 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.137 -5.424 -1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.497 -6.480 -2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.067 -3.676 -3.390 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.247 -4.143 -2.182 1.00 0.00 H new ATOM 639 N ALA A 59 7.203 -7.669 -3.033 1.00 0.00 N ATOM 640 CA ALA A 59 6.493 -8.878 -2.555 1.00 0.00 C ATOM 641 C ALA A 59 5.967 -9.709 -3.733 1.00 0.00 C ATOM 642 O ALA A 59 6.187 -10.919 -3.812 1.00 0.00 O ATOM 643 CB ALA A 59 5.322 -8.457 -1.645 1.00 0.00 C ATOM 0 H ALA A 59 6.650 -6.815 -2.956 1.00 0.00 H new ATOM 0 HA ALA A 59 7.194 -9.494 -1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.798 -9.345 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.707 -7.899 -0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.632 -7.828 -2.208 1.00 0.00 H new ATOM 756 N LEU A 67 5.686 0.018 -11.410 1.00 0.00 N ATOM 757 CA LEU A 67 4.390 0.174 -12.087 1.00 0.00 C ATOM 758 C LEU A 67 3.648 1.396 -11.518 1.00 0.00 C ATOM 759 O LEU A 67 4.004 1.913 -10.453 1.00 0.00 O ATOM 760 CB LEU A 67 3.528 -1.155 -12.030 1.00 0.00 C ATOM 761 CG LEU A 67 3.660 -2.129 -10.794 1.00 0.00 C ATOM 762 CD1 LEU A 67 5.002 -2.870 -10.751 1.00 0.00 C ATOM 763 CD2 LEU A 67 3.385 -1.417 -9.468 1.00 0.00 C ATOM 0 HA LEU A 67 4.567 0.358 -13.147 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.480 -0.865 -12.104 1.00 0.00 H new ATOM 0 HB3 LEU A 67 3.763 -1.732 -12.924 1.00 0.00 H new ATOM 0 HG LEU A 67 2.888 -2.885 -10.935 1.00 0.00 H new ATOM 0 HD11 LEU A 67 5.029 -3.523 -9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 67 5.117 -3.468 -11.655 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.815 -2.147 -10.689 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.487 -2.126 -8.646 1.00 0.00 H new ATOM 0 HD22 LEU A 67 4.099 -0.604 -9.337 1.00 0.00 H new ATOM 0 HD23 LEU A 67 2.373 -1.013 -9.475 1.00 0.00 H new ATOM 775 N SER A 68 2.628 1.856 -12.255 1.00 0.00 N ATOM 776 CA SER A 68 1.833 3.037 -11.889 1.00 0.00 C ATOM 777 C SER A 68 0.756 2.639 -10.863 1.00 0.00 C ATOM 778 O SER A 68 0.266 1.512 -10.890 1.00 0.00 O ATOM 779 CB SER A 68 1.198 3.639 -13.165 1.00 0.00 C ATOM 780 OG SER A 68 2.183 3.896 -14.158 1.00 0.00 O ATOM 0 H SER A 68 2.329 1.417 -13.126 1.00 0.00 H new ATOM 0 HA SER A 68 2.472 3.792 -11.432 1.00 0.00 H new ATOM 0 HB2 SER A 68 0.450 2.952 -13.561 1.00 0.00 H new ATOM 0 HB3 SER A 68 0.680 4.565 -12.915 1.00 0.00 H new ATOM 0 HG SER A 68 1.754 4.274 -14.954 1.00 0.00 H new ATOM 786 N PHE A 69 0.398 3.574 -9.966 1.00 0.00 N ATOM 787 CA PHE A 69 -0.602 3.361 -8.896 1.00 0.00 C ATOM 788 C PHE A 69 -1.689 4.421 -9.071 1.00 0.00 C ATOM 789 O PHE A 69 -1.371 5.607 -9.211 1.00 0.00 O ATOM 790 CB PHE A 69 0.037 3.466 -7.471 1.00 0.00 C ATOM 791 CG PHE A 69 0.956 2.301 -7.085 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.230 2.187 -7.628 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.539 1.317 -6.177 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.055 1.137 -7.286 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.371 0.264 -5.835 1.00 0.00 C ATOM 796 CZ PHE A 69 2.625 0.173 -6.393 1.00 0.00 C ATOM 0 H PHE A 69 0.798 4.512 -9.961 1.00 0.00 H new ATOM 0 HA PHE A 69 -1.016 2.356 -8.977 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.607 4.393 -7.412 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.764 3.537 -6.735 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.579 2.932 -8.328 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.446 1.381 -5.738 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.042 1.067 -7.718 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.036 -0.484 -5.132 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.273 -0.651 -6.134 1.00 0.00 H new ATOM 806 N PHE A 70 -2.966 3.998 -9.104 1.00 0.00 N ATOM 807 CA PHE A 70 -4.117 4.921 -9.239 1.00 0.00 C ATOM 808 C PHE A 70 -5.193 4.651 -8.169 1.00 0.00 C ATOM 809 O PHE A 70 -5.645 3.524 -7.994 1.00 0.00 O ATOM 810 CB PHE A 70 -4.735 4.836 -10.666 1.00 0.00 C ATOM 811 CG PHE A 70 -3.897 5.497 -11.769 1.00 0.00 C ATOM 812 CD1 PHE A 70 -2.804 4.846 -12.341 1.00 0.00 C ATOM 813 CD2 PHE A 70 -4.210 6.776 -12.231 1.00 0.00 C ATOM 814 CE1 PHE A 70 -2.058 5.449 -13.334 1.00 0.00 C ATOM 815 CE2 PHE A 70 -3.462 7.376 -13.225 1.00 0.00 C ATOM 816 CZ PHE A 70 -2.387 6.713 -13.778 1.00 0.00 C ATOM 0 H PHE A 70 -3.232 3.015 -9.039 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.740 5.932 -9.084 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.883 3.787 -10.921 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.720 5.302 -10.649 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -2.537 3.856 -12.002 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -5.050 7.305 -11.805 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -1.215 4.930 -13.764 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -3.720 8.367 -13.570 1.00 0.00 H new ATOM 0 HZ PHE A 70 -1.804 7.182 -14.557 1.00 0.00 H new ATOM 826 N PHE A 71 -5.573 5.723 -7.458 1.00 0.00 N ATOM 827 CA PHE A 71 -6.648 5.733 -6.456 1.00 0.00 C ATOM 828 C PHE A 71 -7.675 6.789 -6.879 1.00 0.00 C ATOM 829 O PHE A 71 -7.398 7.985 -6.767 1.00 0.00 O ATOM 830 CB PHE A 71 -6.050 6.047 -5.055 1.00 0.00 C ATOM 831 CG PHE A 71 -7.070 6.376 -3.961 1.00 0.00 C ATOM 832 CD1 PHE A 71 -7.957 5.410 -3.497 1.00 0.00 C ATOM 833 CD2 PHE A 71 -7.115 7.645 -3.378 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.863 5.702 -2.499 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.025 7.937 -2.383 1.00 0.00 C ATOM 836 CZ PHE A 71 -8.896 6.965 -1.940 1.00 0.00 C ATOM 0 H PHE A 71 -5.127 6.634 -7.568 1.00 0.00 H new ATOM 0 HA PHE A 71 -7.138 4.761 -6.393 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.460 5.190 -4.731 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.364 6.888 -5.152 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.936 4.418 -3.924 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -6.427 8.408 -3.711 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.548 4.942 -2.154 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -8.055 8.927 -1.951 1.00 0.00 H new ATOM 0 HZ PHE A 71 -9.604 7.191 -1.156 1.00 0.00 H new ATOM 846 N ASP A 72 -8.846 6.330 -7.368 1.00 0.00 N ATOM 847 CA ASP A 72 -9.918 7.189 -7.935 1.00 0.00 C ATOM 848 C ASP A 72 -9.351 8.192 -8.982 1.00 0.00 C ATOM 849 O ASP A 72 -9.589 9.404 -8.930 1.00 0.00 O ATOM 850 CB ASP A 72 -10.716 7.888 -6.786 1.00 0.00 C ATOM 851 CG ASP A 72 -12.017 8.572 -7.259 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.864 7.887 -7.876 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.191 9.792 -7.050 1.00 0.00 O ATOM 0 H ASP A 72 -9.081 5.338 -7.382 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.623 6.560 -8.479 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -10.962 7.148 -6.024 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.076 8.633 -6.312 1.00 0.00 H new ATOM 858 N GLY A 73 -8.534 7.647 -9.899 1.00 0.00 N ATOM 859 CA GLY A 73 -7.921 8.414 -10.993 1.00 0.00 C ATOM 860 C GLY A 73 -6.654 9.173 -10.594 1.00 0.00 C ATOM 861 O GLY A 73 -5.837 9.507 -11.457 1.00 0.00 O ATOM 0 H GLY A 73 -8.280 6.659 -9.901 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -7.681 7.733 -11.809 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.652 9.126 -11.377 1.00 0.00 H new ATOM 865 N THR A 74 -6.492 9.452 -9.292 1.00 0.00 N ATOM 866 CA THR A 74 -5.319 10.149 -8.758 1.00 0.00 C ATOM 867 C THR A 74 -4.086 9.230 -8.816 1.00 0.00 C ATOM 868 O THR A 74 -4.035 8.205 -8.125 1.00 0.00 O ATOM 869 CB THR A 74 -5.581 10.607 -7.286 1.00 0.00 C ATOM 870 OG1 THR A 74 -6.754 11.443 -7.239 1.00 0.00 O ATOM 871 CG2 THR A 74 -4.383 11.362 -6.671 1.00 0.00 C ATOM 0 H THR A 74 -7.176 9.198 -8.579 1.00 0.00 H new ATOM 0 HA THR A 74 -5.130 11.032 -9.368 1.00 0.00 H new ATOM 0 HB THR A 74 -5.732 9.705 -6.693 1.00 0.00 H new ATOM 0 HG1 THR A 74 -6.917 11.727 -6.315 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.623 11.655 -5.649 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.507 10.713 -6.666 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.171 12.252 -7.263 1.00 0.00 H new ATOM 879 N LYS A 75 -3.124 9.587 -9.680 1.00 0.00 N ATOM 880 CA LYS A 75 -1.839 8.889 -9.771 1.00 0.00 C ATOM 881 C LYS A 75 -1.056 9.184 -8.480 1.00 0.00 C ATOM 882 O LYS A 75 -0.689 10.337 -8.221 1.00 0.00 O ATOM 883 CB LYS A 75 -1.048 9.344 -11.047 1.00 0.00 C ATOM 884 CG LYS A 75 0.077 8.386 -11.545 1.00 0.00 C ATOM 885 CD LYS A 75 1.280 8.247 -10.580 1.00 0.00 C ATOM 886 CE LYS A 75 2.415 7.387 -11.152 1.00 0.00 C ATOM 887 NZ LYS A 75 3.031 8.012 -12.354 1.00 0.00 N ATOM 0 H LYS A 75 -3.217 10.366 -10.332 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.992 7.814 -9.870 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.761 9.484 -11.859 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -0.602 10.317 -10.843 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -0.353 7.399 -11.713 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.440 8.744 -12.508 1.00 0.00 H new ATOM 0 HD2 LYS A 75 1.667 9.239 -10.346 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.937 7.809 -9.643 1.00 0.00 H new ATOM 0 HE2 LYS A 75 3.178 7.238 -10.388 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.028 6.402 -11.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 3.896 7.494 -12.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 2.359 7.977 -13.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 3.270 9.003 -12.146 1.00 0.00 H new ATOM 901 N LEU A 76 -0.828 8.141 -7.674 1.00 0.00 N ATOM 902 CA LEU A 76 -0.037 8.250 -6.452 1.00 0.00 C ATOM 903 C LEU A 76 1.455 8.339 -6.863 1.00 0.00 C ATOM 904 O LEU A 76 2.019 7.368 -7.383 1.00 0.00 O ATOM 905 CB LEU A 76 -0.290 7.043 -5.490 1.00 0.00 C ATOM 906 CG LEU A 76 -1.778 6.727 -5.098 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.581 8.005 -4.818 1.00 0.00 C ATOM 908 CD2 LEU A 76 -2.480 5.837 -6.121 1.00 0.00 C ATOM 0 H LEU A 76 -1.187 7.203 -7.853 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.330 9.143 -5.900 1.00 0.00 H new ATOM 0 HB2 LEU A 76 0.133 6.151 -5.952 1.00 0.00 H new ATOM 0 HB3 LEU A 76 0.269 7.222 -4.572 1.00 0.00 H new ATOM 0 HG LEU A 76 -1.733 6.159 -4.169 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.604 7.741 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.120 8.551 -3.995 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.589 8.632 -5.710 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.505 5.651 -5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -2.489 6.334 -7.091 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -1.948 4.889 -6.204 1.00 0.00 H new ATOM 920 N SER A 77 2.043 9.534 -6.707 1.00 0.00 N ATOM 921 CA SER A 77 3.442 9.823 -7.077 1.00 0.00 C ATOM 922 C SER A 77 4.444 9.164 -6.099 1.00 0.00 C ATOM 923 O SER A 77 5.567 8.822 -6.491 1.00 0.00 O ATOM 924 CB SER A 77 3.649 11.354 -7.109 1.00 0.00 C ATOM 925 OG SER A 77 2.798 11.974 -8.062 1.00 0.00 O ATOM 0 H SER A 77 1.556 10.340 -6.315 1.00 0.00 H new ATOM 0 HA SER A 77 3.633 9.401 -8.064 1.00 0.00 H new ATOM 0 HB2 SER A 77 3.454 11.769 -6.120 1.00 0.00 H new ATOM 0 HB3 SER A 77 4.689 11.577 -7.349 1.00 0.00 H new ATOM 0 HG SER A 77 2.952 12.942 -8.057 1.00 0.00 H new ATOM 931 N GLY A 78 4.025 8.987 -4.833 1.00 0.00 N ATOM 932 CA GLY A 78 4.866 8.375 -3.798 1.00 0.00 C ATOM 933 C GLY A 78 4.721 9.043 -2.438 1.00 0.00 C ATOM 934 O GLY A 78 4.330 8.403 -1.455 1.00 0.00 O ATOM 0 H GLY A 78 3.100 9.263 -4.504 1.00 0.00 H new ATOM 0 HA2 GLY A 78 4.609 7.320 -3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 78 5.909 8.423 -4.110 1.00 0.00 H new ATOM 938 N ARG A 79 5.002 10.351 -2.397 1.00 0.00 N ATOM 939 CA ARG A 79 5.196 11.113 -1.139 1.00 0.00 C ATOM 940 C ARG A 79 3.884 11.691 -0.581 1.00 0.00 C ATOM 941 O ARG A 79 3.918 12.495 0.351 1.00 0.00 O ATOM 942 CB ARG A 79 6.255 12.223 -1.382 1.00 0.00 C ATOM 943 CG ARG A 79 7.602 11.672 -1.907 1.00 0.00 C ATOM 944 CD ARG A 79 8.633 12.771 -2.203 1.00 0.00 C ATOM 945 NE ARG A 79 9.845 12.225 -2.846 1.00 0.00 N ATOM 946 CZ ARG A 79 11.004 12.879 -3.009 1.00 0.00 C ATOM 947 NH1 ARG A 79 11.184 14.095 -2.497 1.00 0.00 N ATOM 948 NH2 ARG A 79 11.990 12.296 -3.677 1.00 0.00 N ATOM 0 H ARG A 79 5.104 10.922 -3.236 1.00 0.00 H new ATOM 0 HA ARG A 79 5.556 10.425 -0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 79 5.860 12.943 -2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 79 6.428 12.762 -0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 79 8.017 10.983 -1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 79 7.422 11.097 -2.816 1.00 0.00 H new ATOM 0 HD2 ARG A 79 8.185 13.525 -2.851 1.00 0.00 H new ATOM 0 HD3 ARG A 79 8.908 13.272 -1.275 1.00 0.00 H new ATOM 0 HE ARG A 79 9.796 11.268 -3.196 1.00 0.00 H new ATOM 0 HH11 ARG A 79 10.434 14.543 -1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 79 12.072 14.578 -2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 79 11.862 11.360 -4.061 1.00 0.00 H new ATOM 0 HH22 ARG A 79 12.876 12.784 -3.807 1.00 0.00 H new ATOM 962 N GLU A 80 2.733 11.274 -1.139 1.00 0.00 N ATOM 963 CA GLU A 80 1.425 11.594 -0.560 1.00 0.00 C ATOM 964 C GLU A 80 1.100 10.530 0.489 1.00 0.00 C ATOM 965 O GLU A 80 1.517 9.377 0.380 1.00 0.00 O ATOM 966 CB GLU A 80 0.288 11.697 -1.625 1.00 0.00 C ATOM 967 CG GLU A 80 -0.067 10.403 -2.381 1.00 0.00 C ATOM 968 CD GLU A 80 1.011 9.958 -3.361 1.00 0.00 C ATOM 969 OE1 GLU A 80 1.338 10.741 -4.272 1.00 0.00 O ATOM 970 OE2 GLU A 80 1.561 8.856 -3.211 1.00 0.00 O ATOM 0 H GLU A 80 2.687 10.715 -1.991 1.00 0.00 H new ATOM 0 HA GLU A 80 1.481 12.583 -0.104 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -0.612 12.060 -1.129 1.00 0.00 H new ATOM 0 HB3 GLU A 80 0.574 12.452 -2.357 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -0.242 9.606 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -1.001 10.553 -2.923 1.00 0.00 H new ATOM 977 N LEU A 81 0.367 10.952 1.494 1.00 0.00 N ATOM 978 CA LEU A 81 -0.048 10.136 2.633 1.00 0.00 C ATOM 979 C LEU A 81 -1.489 9.640 2.396 1.00 0.00 C ATOM 980 O LEU A 81 -2.253 10.320 1.700 1.00 0.00 O ATOM 981 CB LEU A 81 0.065 11.035 3.895 1.00 0.00 C ATOM 982 CG LEU A 81 1.499 11.614 4.156 1.00 0.00 C ATOM 983 CD1 LEU A 81 1.507 12.745 5.199 1.00 0.00 C ATOM 984 CD2 LEU A 81 2.481 10.501 4.553 1.00 0.00 C ATOM 0 H LEU A 81 0.025 11.911 1.551 1.00 0.00 H new ATOM 0 HA LEU A 81 0.577 9.253 2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -0.636 11.864 3.798 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -0.243 10.457 4.766 1.00 0.00 H new ATOM 0 HG LEU A 81 1.829 12.052 3.214 1.00 0.00 H new ATOM 0 HD11 LEU A 81 2.526 13.105 5.337 1.00 0.00 H new ATOM 0 HD12 LEU A 81 0.877 13.564 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 81 1.124 12.368 6.147 1.00 0.00 H new ATOM 0 HD21 LEU A 81 3.467 10.931 4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 81 2.131 10.014 5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 81 2.543 9.767 3.750 1.00 0.00 H new ATOM 996 N PRO A 82 -1.899 8.451 2.953 1.00 0.00 N ATOM 997 CA PRO A 82 -3.263 7.916 2.736 1.00 0.00 C ATOM 998 C PRO A 82 -4.340 8.838 3.359 1.00 0.00 C ATOM 999 O PRO A 82 -5.403 9.040 2.772 1.00 0.00 O ATOM 1000 CB PRO A 82 -3.211 6.503 3.382 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.102 6.581 4.385 1.00 0.00 C ATOM 1002 CD PRO A 82 -1.084 7.547 3.813 1.00 0.00 C ATOM 0 HA PRO A 82 -3.545 7.864 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.158 6.251 3.859 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.015 5.734 2.635 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -2.472 6.931 5.349 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -1.657 5.600 4.551 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -0.570 8.099 4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -0.319 7.027 3.236 1.00 0.00 H new ATOM 1010 N ALA A 83 -4.011 9.440 4.520 1.00 0.00 N ATOM 1011 CA ALA A 83 -4.860 10.452 5.181 1.00 0.00 C ATOM 1012 C ALA A 83 -5.059 11.696 4.273 1.00 0.00 C ATOM 1013 O ALA A 83 -6.156 12.266 4.217 1.00 0.00 O ATOM 1014 CB ALA A 83 -4.247 10.850 6.536 1.00 0.00 C ATOM 0 H ALA A 83 -3.149 9.238 5.026 1.00 0.00 H new ATOM 0 HA ALA A 83 -5.843 10.016 5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -4.880 11.597 7.016 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -4.175 9.970 7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -3.252 11.266 6.377 1.00 0.00 H new ATOM 1020 N ASP A 84 -3.987 12.068 3.537 1.00 0.00 N ATOM 1021 CA ASP A 84 -3.988 13.216 2.594 1.00 0.00 C ATOM 1022 C ASP A 84 -4.909 12.947 1.382 1.00 0.00 C ATOM 1023 O ASP A 84 -5.550 13.863 0.860 1.00 0.00 O ATOM 1024 CB ASP A 84 -2.530 13.501 2.118 1.00 0.00 C ATOM 1025 CG ASP A 84 -2.411 14.668 1.122 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -2.461 15.840 1.552 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -2.278 14.420 -0.095 1.00 0.00 O ATOM 0 H ASP A 84 -3.092 11.580 3.579 1.00 0.00 H new ATOM 0 HA ASP A 84 -4.377 14.091 3.115 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -1.910 13.716 2.989 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -2.128 12.600 1.655 1.00 0.00 H new ATOM 1032 N LEU A 85 -4.969 11.673 0.959 1.00 0.00 N ATOM 1033 CA LEU A 85 -5.782 11.227 -0.199 1.00 0.00 C ATOM 1034 C LEU A 85 -7.262 11.037 0.181 1.00 0.00 C ATOM 1035 O LEU A 85 -8.143 11.080 -0.688 1.00 0.00 O ATOM 1036 CB LEU A 85 -5.215 9.895 -0.729 1.00 0.00 C ATOM 1037 CG LEU A 85 -3.777 9.955 -1.321 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.204 8.542 -1.453 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -3.759 10.703 -2.681 1.00 0.00 C ATOM 0 H LEU A 85 -4.455 10.916 1.409 1.00 0.00 H new ATOM 0 HA LEU A 85 -5.731 11.999 -0.967 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -5.222 9.170 0.085 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -5.888 9.517 -1.498 1.00 0.00 H new ATOM 0 HG LEU A 85 -3.144 10.520 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.198 8.595 -1.868 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -3.167 8.071 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -3.839 7.952 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -2.741 10.728 -3.069 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.405 10.185 -3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.119 11.722 -2.540 1.00 0.00 H new ATOM 1051 N GLY A 86 -7.512 10.811 1.482 1.00 0.00 N ATOM 1052 CA GLY A 86 -8.858 10.521 1.991 1.00 0.00 C ATOM 1053 C GLY A 86 -9.146 9.020 2.078 1.00 0.00 C ATOM 1054 O GLY A 86 -10.310 8.605 2.066 1.00 0.00 O ATOM 0 H GLY A 86 -6.791 10.825 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -8.972 10.967 2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -9.597 10.992 1.342 1.00 0.00 H new ATOM 1058 N MET A 87 -8.070 8.216 2.158 1.00 0.00 N ATOM 1059 CA MET A 87 -8.139 6.757 2.381 1.00 0.00 C ATOM 1060 C MET A 87 -8.500 6.437 3.840 1.00 0.00 C ATOM 1061 O MET A 87 -8.444 7.302 4.722 1.00 0.00 O ATOM 1062 CB MET A 87 -6.781 6.077 2.029 1.00 0.00 C ATOM 1063 CG MET A 87 -6.402 6.100 0.550 1.00 0.00 C ATOM 1064 SD MET A 87 -4.755 5.425 0.272 1.00 0.00 S ATOM 1065 CE MET A 87 -4.720 5.242 -1.506 1.00 0.00 C ATOM 0 H MET A 87 -7.115 8.564 2.069 1.00 0.00 H new ATOM 0 HA MET A 87 -8.918 6.365 1.727 1.00 0.00 H new ATOM 0 HB2 MET A 87 -5.990 6.567 2.597 1.00 0.00 H new ATOM 0 HB3 MET A 87 -6.816 5.040 2.362 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.131 5.526 -0.021 1.00 0.00 H new ATOM 0 HG3 MET A 87 -6.442 7.125 0.180 1.00 0.00 H new ATOM 0 HE1 MET A 87 -4.005 4.466 -1.778 1.00 0.00 H new ATOM 0 HE2 MET A 87 -5.711 4.963 -1.863 1.00 0.00 H new ATOM 0 HE3 MET A 87 -4.423 6.186 -1.963 1.00 0.00 H new ATOM 1075 N GLU A 88 -8.808 5.161 4.070 1.00 0.00 N ATOM 1076 CA GLU A 88 -9.200 4.618 5.377 1.00 0.00 C ATOM 1077 C GLU A 88 -8.847 3.112 5.386 1.00 0.00 C ATOM 1078 O GLU A 88 -8.420 2.569 4.362 1.00 0.00 O ATOM 1079 CB GLU A 88 -10.717 4.886 5.629 1.00 0.00 C ATOM 1080 CG GLU A 88 -11.190 4.666 7.080 1.00 0.00 C ATOM 1081 CD GLU A 88 -12.661 5.042 7.304 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -13.552 4.273 6.886 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -12.933 6.114 7.883 1.00 0.00 O ATOM 0 H GLU A 88 -8.792 4.455 3.334 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.663 5.105 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -10.941 5.914 5.343 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.298 4.239 4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -11.045 3.619 7.347 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -10.566 5.255 7.751 1.00 0.00 H new ATOM 1090 N SER A 89 -9.013 2.449 6.539 1.00 0.00 N ATOM 1091 CA SER A 89 -8.614 1.040 6.771 1.00 0.00 C ATOM 1092 C SER A 89 -9.327 -0.048 5.897 1.00 0.00 C ATOM 1093 O SER A 89 -9.214 -1.242 6.204 1.00 0.00 O ATOM 1094 CB SER A 89 -8.771 0.748 8.284 1.00 0.00 C ATOM 1095 OG SER A 89 -10.063 1.112 8.746 1.00 0.00 O ATOM 0 H SER A 89 -9.438 2.881 7.360 1.00 0.00 H new ATOM 0 HA SER A 89 -7.578 0.955 6.441 1.00 0.00 H new ATOM 0 HB2 SER A 89 -8.600 -0.312 8.472 1.00 0.00 H new ATOM 0 HB3 SER A 89 -8.014 1.297 8.844 1.00 0.00 H new ATOM 0 HG SER A 89 -10.135 0.916 9.703 1.00 0.00 H new ATOM 1101 N GLY A 90 -10.025 0.349 4.816 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.581 -0.597 3.842 1.00 0.00 C ATOM 1103 C GLY A 90 -10.849 0.072 2.500 1.00 0.00 C ATOM 1104 O GLY A 90 -12.004 0.171 2.058 1.00 0.00 O ATOM 0 H GLY A 90 -10.216 1.327 4.598 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -9.888 -1.427 3.703 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -11.508 -1.018 4.231 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.769 0.543 1.850 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.836 1.230 0.535 1.00 0.00 C ATOM 1110 C ASP A 91 -9.219 0.351 -0.556 1.00 0.00 C ATOM 1111 O ASP A 91 -8.876 -0.815 -0.315 1.00 0.00 O ATOM 1112 CB ASP A 91 -9.158 2.642 0.595 1.00 0.00 C ATOM 1113 CG ASP A 91 -10.108 3.734 1.099 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -10.519 3.674 2.271 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.465 4.647 0.320 1.00 0.00 O ATOM 0 H ASP A 91 -8.821 0.461 2.218 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.884 1.392 0.284 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -8.287 2.595 1.248 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.798 2.910 -0.398 1.00 0.00 H new ATOM 1120 N LEU A 92 -9.063 0.931 -1.759 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.620 0.208 -2.950 1.00 0.00 C ATOM 1122 C LEU A 92 -7.636 1.083 -3.743 1.00 0.00 C ATOM 1123 O LEU A 92 -7.775 2.303 -3.815 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.827 -0.211 -3.841 1.00 0.00 C ATOM 1125 CG LEU A 92 -9.481 -1.072 -5.111 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -8.779 -2.393 -4.733 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -10.731 -1.324 -5.987 1.00 0.00 C ATOM 0 H LEU A 92 -9.243 1.921 -1.927 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.116 -0.706 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.529 -0.773 -3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -10.342 0.692 -4.168 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.777 -0.493 -5.708 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -8.557 -2.959 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.851 -2.174 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -9.433 -2.981 -4.089 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -10.453 -1.922 -6.855 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -11.482 -1.858 -5.404 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -11.140 -0.370 -6.320 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.658 0.403 -4.334 1.00 0.00 N ATOM 1140 CA ILE A 93 -5.598 0.979 -5.163 1.00 0.00 C ATOM 1141 C ILE A 93 -5.503 0.093 -6.397 1.00 0.00 C ATOM 1142 O ILE A 93 -5.515 -1.139 -6.286 1.00 0.00 O ATOM 1143 CB ILE A 93 -4.204 1.042 -4.423 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -4.332 1.815 -3.072 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -3.108 1.675 -5.334 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -3.072 1.842 -2.237 1.00 0.00 C ATOM 0 H ILE A 93 -6.577 -0.610 -4.246 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.842 2.012 -5.410 1.00 0.00 H new ATOM 0 HB ILE A 93 -3.894 0.021 -4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.633 2.841 -3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -5.131 1.363 -2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -2.160 1.704 -4.796 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.994 1.075 -6.237 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -3.402 2.689 -5.606 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.256 2.400 -1.319 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.778 0.822 -1.989 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.273 2.323 -2.800 1.00 0.00 H new ATOM 1158 N GLU A 94 -5.390 0.721 -7.561 1.00 0.00 N ATOM 1159 CA GLU A 94 -5.496 0.052 -8.850 1.00 0.00 C ATOM 1160 C GLU A 94 -4.234 0.376 -9.627 1.00 0.00 C ATOM 1161 O GLU A 94 -4.067 1.485 -10.153 1.00 0.00 O ATOM 1162 CB GLU A 94 -6.766 0.558 -9.587 1.00 0.00 C ATOM 1163 CG GLU A 94 -8.070 0.286 -8.810 1.00 0.00 C ATOM 1164 CD GLU A 94 -9.287 1.018 -9.381 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -9.522 2.185 -8.995 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -10.002 0.444 -10.230 1.00 0.00 O ATOM 0 H GLU A 94 -5.220 1.724 -7.636 1.00 0.00 H new ATOM 0 HA GLU A 94 -5.590 -1.028 -8.740 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -6.673 1.630 -9.763 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -6.826 0.078 -10.564 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -8.267 -0.786 -8.812 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -7.932 0.583 -7.770 1.00 0.00 H new ATOM 1173 N VAL A 95 -3.327 -0.586 -9.633 1.00 0.00 N ATOM 1174 CA VAL A 95 -2.097 -0.537 -10.397 1.00 0.00 C ATOM 1175 C VAL A 95 -2.354 -0.698 -11.901 1.00 0.00 C ATOM 1176 O VAL A 95 -3.027 -1.635 -12.347 1.00 0.00 O ATOM 1177 CB VAL A 95 -1.120 -1.663 -9.876 1.00 0.00 C ATOM 1178 CG1 VAL A 95 0.053 -1.934 -10.845 1.00 0.00 C ATOM 1179 CG2 VAL A 95 -0.608 -1.321 -8.457 1.00 0.00 C ATOM 0 H VAL A 95 -3.431 -1.444 -9.092 1.00 0.00 H new ATOM 0 HA VAL A 95 -1.640 0.442 -10.256 1.00 0.00 H new ATOM 0 HB VAL A 95 -1.695 -2.588 -9.828 1.00 0.00 H new ATOM 0 HG11 VAL A 95 0.691 -2.717 -10.434 1.00 0.00 H new ATOM 0 HG12 VAL A 95 -0.339 -2.254 -11.810 1.00 0.00 H new ATOM 0 HG13 VAL A 95 0.636 -1.022 -10.975 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.064 -2.107 -8.113 1.00 0.00 H new ATOM 0 HG22 VAL A 95 -0.073 -0.372 -8.482 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.454 -1.242 -7.774 1.00 0.00 H new ATOM 1189 N TRP A 96 -1.793 0.247 -12.658 1.00 0.00 N ATOM 1190 CA TRP A 96 -1.710 0.192 -14.105 1.00 0.00 C ATOM 1191 C TRP A 96 -0.289 -0.248 -14.450 1.00 0.00 C ATOM 1192 O TRP A 96 0.652 0.548 -14.457 1.00 0.00 O ATOM 1193 CB TRP A 96 -2.081 1.568 -14.713 1.00 0.00 C ATOM 1194 CG TRP A 96 -3.576 1.798 -14.738 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -4.391 2.103 -13.681 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -4.433 1.700 -15.881 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -5.684 2.232 -14.106 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -5.740 1.982 -15.450 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -4.211 1.414 -17.229 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -6.826 1.981 -16.323 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -5.286 1.407 -18.095 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -6.582 1.692 -17.640 1.00 0.00 C ATOM 0 H TRP A 96 -1.375 1.090 -12.264 1.00 0.00 H new ATOM 0 HA TRP A 96 -2.418 -0.520 -14.529 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -1.603 2.359 -14.135 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -1.688 1.633 -15.728 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -4.061 2.224 -12.660 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -6.479 2.476 -13.516 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -3.215 1.202 -17.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -7.824 2.200 -15.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -5.127 1.179 -19.139 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -7.403 1.683 -18.341 1.00 0.00 H new