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 Set 1.1: A 31 GLN : amide:sc= -0.997 K(o=-0.81,f=0.051) USER MOD Set 1.2: A 38 THR OG1 : rot 32:sc= 0.184 USER MOD Set 2.1: A 25 GLN : amide:sc= -4.01! K(o=-5.9!,f=-1.1) USER MOD Set 2.2: A 27 GLN : amide:sc= -1.86 K(o=-5.9,f=-4.1!) USER MOD Single : A 42 SER OG : rot 37:sc= 0.192 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -1.53! 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 -122:sc= -0.403 (180deg=-1.99) USER MOD Single : A 54 SER OG : rot -59:sc= 0.217 USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=-0.026) 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+ 174:sc= 0 (180deg=-0.0561) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl 166:sc= -0.565 (180deg=-0.772) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -4.990 1.998 10.910 1.00 0.00 N ATOM 73 CA GLN A 25 -4.478 1.568 9.609 1.00 0.00 C ATOM 74 C GLN A 25 -5.610 0.951 8.773 1.00 0.00 C ATOM 75 O GLN A 25 -6.592 0.428 9.313 1.00 0.00 O ATOM 76 CB GLN A 25 -3.328 0.545 9.821 1.00 0.00 C ATOM 77 CG GLN A 25 -3.733 -0.706 10.628 1.00 0.00 C ATOM 78 CD GLN A 25 -2.563 -1.644 10.904 1.00 0.00 C ATOM 79 OE1 GLN A 25 -1.875 -1.518 11.913 1.00 0.00 O ATOM 80 NE2 GLN A 25 -2.327 -2.582 10.009 1.00 0.00 N ATOM 0 HA GLN A 25 -4.088 2.430 9.067 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.954 0.229 8.847 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.504 1.043 10.333 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.172 -0.393 11.576 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.505 -1.249 10.083 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.919 -2.658 9.182 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.552 -3.232 10.143 1.00 0.00 H new ATOM 89 N LEU A 26 -5.453 1.036 7.450 1.00 0.00 N ATOM 90 CA LEU A 26 -6.365 0.455 6.461 1.00 0.00 C ATOM 91 C LEU A 26 -5.647 -0.721 5.760 1.00 0.00 C ATOM 92 O LEU A 26 -4.474 -0.604 5.386 1.00 0.00 O ATOM 93 CB LEU A 26 -6.779 1.548 5.437 1.00 0.00 C ATOM 94 CG LEU A 26 -7.357 2.874 6.038 1.00 0.00 C ATOM 95 CD1 LEU A 26 -7.726 3.880 4.928 1.00 0.00 C ATOM 96 CD2 LEU A 26 -8.556 2.602 6.981 1.00 0.00 C ATOM 0 H LEU A 26 -4.665 1.525 7.025 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.269 0.081 6.943 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.908 1.797 4.831 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.524 1.123 4.765 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.570 3.326 6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.124 4.789 5.379 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.837 4.123 4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.478 3.440 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.929 3.546 7.377 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.350 2.103 6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.234 1.965 7.805 1.00 0.00 H new ATOM 108 N GLN A 27 -6.353 -1.848 5.598 1.00 0.00 N ATOM 109 CA GLN A 27 -5.797 -3.064 4.974 1.00 0.00 C ATOM 110 C GLN A 27 -6.080 -3.002 3.464 1.00 0.00 C ATOM 111 O GLN A 27 -7.218 -3.210 3.036 1.00 0.00 O ATOM 112 CB GLN A 27 -6.440 -4.333 5.614 1.00 0.00 C ATOM 113 CG GLN A 27 -6.419 -4.367 7.162 1.00 0.00 C ATOM 114 CD GLN A 27 -5.014 -4.401 7.774 1.00 0.00 C ATOM 115 OE1 GLN A 27 -4.070 -4.914 7.176 1.00 0.00 O ATOM 116 NE2 GLN A 27 -4.876 -3.884 8.989 1.00 0.00 N ATOM 0 H GLN A 27 -7.324 -1.946 5.894 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.721 -3.120 5.139 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.474 -4.407 5.278 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.919 -5.214 5.239 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.946 -3.491 7.540 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.972 -5.243 7.502 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.678 -3.465 9.459 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.968 -3.906 9.452 1.00 0.00 H new ATOM 125 N LEU A 28 -5.059 -2.683 2.654 1.00 0.00 N ATOM 126 CA LEU A 28 -5.243 -2.418 1.212 1.00 0.00 C ATOM 127 C LEU A 28 -4.634 -3.558 0.377 1.00 0.00 C ATOM 128 O LEU A 28 -3.503 -3.986 0.633 1.00 0.00 O ATOM 129 CB LEU A 28 -4.597 -1.053 0.840 1.00 0.00 C ATOM 130 CG LEU A 28 -4.973 0.153 1.774 1.00 0.00 C ATOM 131 CD1 LEU A 28 -4.248 1.448 1.358 1.00 0.00 C ATOM 132 CD2 LEU A 28 -6.502 0.373 1.824 1.00 0.00 C ATOM 0 H LEU A 28 -4.093 -2.601 2.971 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.309 -2.370 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.513 -1.170 0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.884 -0.802 -0.181 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.636 -0.106 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.535 2.258 2.029 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.170 1.296 1.414 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.525 1.708 0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.727 1.215 2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.872 0.585 0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.986 -0.525 2.208 1.00 0.00 H new ATOM 144 N ARG A 29 -5.395 -4.044 -0.614 1.00 0.00 N ATOM 145 CA ARG A 29 -4.950 -5.100 -1.539 1.00 0.00 C ATOM 146 C ARG A 29 -4.398 -4.437 -2.795 1.00 0.00 C ATOM 147 O ARG A 29 -4.947 -3.441 -3.256 1.00 0.00 O ATOM 148 CB ARG A 29 -6.120 -6.042 -1.900 1.00 0.00 C ATOM 149 CG ARG A 29 -6.767 -6.736 -0.685 1.00 0.00 C ATOM 150 CD ARG A 29 -7.970 -7.602 -1.080 1.00 0.00 C ATOM 151 NE ARG A 29 -8.671 -8.169 0.087 1.00 0.00 N ATOM 152 CZ ARG A 29 -9.738 -8.981 0.017 1.00 0.00 C ATOM 153 NH1 ARG A 29 -10.241 -9.346 -1.160 1.00 0.00 N ATOM 154 NH2 ARG A 29 -10.287 -9.437 1.133 1.00 0.00 N ATOM 0 H ARG A 29 -6.342 -3.714 -0.799 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.176 -5.702 -1.062 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.883 -5.470 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.759 -6.804 -2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.023 -7.357 -0.186 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.086 -5.981 0.034 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.669 -7.002 -1.662 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.632 -8.413 -1.725 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.320 -7.927 1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.815 -9.008 -2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.052 -9.963 -1.199 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.899 -9.171 2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.098 -10.054 1.087 1.00 0.00 H new ATOM 168 N VAL A 30 -3.309 -4.986 -3.340 1.00 0.00 N ATOM 169 CA VAL A 30 -2.582 -4.387 -4.472 1.00 0.00 C ATOM 170 C VAL A 30 -2.384 -5.467 -5.544 1.00 0.00 C ATOM 171 O VAL A 30 -1.969 -6.574 -5.217 1.00 0.00 O ATOM 172 CB VAL A 30 -1.178 -3.816 -4.033 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.630 -2.836 -5.081 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.226 -3.154 -2.637 1.00 0.00 C ATOM 0 H VAL A 30 -2.902 -5.861 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.167 -3.553 -4.860 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.498 -4.665 -3.964 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.338 -2.457 -4.754 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.515 -3.350 -6.035 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.324 -2.004 -5.199 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.237 -2.776 -2.379 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.937 -2.328 -2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.538 -3.890 -1.896 1.00 0.00 H new ATOM 184 N GLN A 31 -2.682 -5.157 -6.815 1.00 0.00 N ATOM 185 CA GLN A 31 -2.615 -6.147 -7.916 1.00 0.00 C ATOM 186 C GLN A 31 -1.938 -5.544 -9.152 1.00 0.00 C ATOM 187 O GLN A 31 -2.172 -4.380 -9.476 1.00 0.00 O ATOM 188 CB GLN A 31 -4.031 -6.664 -8.296 1.00 0.00 C ATOM 189 CG GLN A 31 -4.765 -7.431 -7.173 1.00 0.00 C ATOM 190 CD GLN A 31 -6.167 -7.929 -7.557 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.614 -8.975 -7.088 1.00 0.00 O ATOM 192 NE2 GLN A 31 -6.898 -7.167 -8.369 1.00 0.00 N ATOM 0 H GLN A 31 -2.974 -4.226 -7.113 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.021 -6.989 -7.560 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.644 -5.814 -8.597 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -3.943 -7.317 -9.165 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -4.157 -8.286 -6.876 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.849 -6.782 -6.301 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.508 -6.304 -8.747 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.848 -7.447 -8.613 1.00 0.00 H new ATOM 201 N GLY A 32 -1.127 -6.364 -9.847 1.00 0.00 N ATOM 202 CA GLY A 32 -0.440 -5.948 -11.078 1.00 0.00 C ATOM 203 C GLY A 32 -1.325 -6.015 -12.313 1.00 0.00 C ATOM 204 O GLY A 32 -2.474 -6.472 -12.237 1.00 0.00 O ATOM 0 H GLY A 32 -0.932 -7.326 -9.571 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.076 -4.928 -10.956 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.433 -6.582 -11.231 1.00 0.00 H new ATOM 302 N THR A 38 -0.998 -10.659 -6.675 1.00 0.00 N ATOM 303 CA THR A 38 -1.758 -10.019 -5.586 1.00 0.00 C ATOM 304 C THR A 38 -0.922 -9.967 -4.294 1.00 0.00 C ATOM 305 O THR A 38 -0.338 -10.975 -3.879 1.00 0.00 O ATOM 306 CB THR A 38 -3.096 -10.783 -5.324 1.00 0.00 C ATOM 307 OG1 THR A 38 -3.798 -10.981 -6.565 1.00 0.00 O ATOM 308 CG2 THR A 38 -4.010 -10.022 -4.344 1.00 0.00 C ATOM 0 HA THR A 38 -1.990 -8.999 -5.893 1.00 0.00 H new ATOM 0 HB THR A 38 -2.841 -11.743 -4.876 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.151 -11.084 -7.294 1.00 0.00 H new ATOM 0 HG21 THR A 38 -4.929 -10.588 -4.190 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.497 -9.896 -3.391 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.252 -9.043 -4.758 1.00 0.00 H new ATOM 316 N LEU A 39 -0.859 -8.776 -3.683 1.00 0.00 N ATOM 317 CA LEU A 39 -0.149 -8.529 -2.425 1.00 0.00 C ATOM 318 C LEU A 39 -1.039 -7.650 -1.537 1.00 0.00 C ATOM 319 O LEU A 39 -1.397 -6.545 -1.931 1.00 0.00 O ATOM 320 CB LEU A 39 1.220 -7.842 -2.751 1.00 0.00 C ATOM 321 CG LEU A 39 2.377 -7.880 -1.678 1.00 0.00 C ATOM 322 CD1 LEU A 39 2.247 -6.776 -0.616 1.00 0.00 C ATOM 323 CD2 LEU A 39 2.501 -9.274 -1.027 1.00 0.00 C ATOM 0 H LEU A 39 -1.310 -7.942 -4.059 1.00 0.00 H new ATOM 0 HA LEU A 39 0.060 -9.455 -1.889 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.605 -8.295 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.016 -6.795 -2.976 1.00 0.00 H new ATOM 0 HG LEU A 39 3.301 -7.678 -2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.071 -6.854 0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.277 -5.800 -1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.301 -6.890 -0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.307 -9.263 -0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.564 -9.529 -0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.719 -10.016 -1.795 1.00 0.00 H new ATOM 335 N GLU A 40 -1.382 -8.144 -0.344 1.00 0.00 N ATOM 336 CA GLU A 40 -2.233 -7.414 0.609 1.00 0.00 C ATOM 337 C GLU A 40 -1.324 -6.886 1.729 1.00 0.00 C ATOM 338 O GLU A 40 -0.652 -7.648 2.435 1.00 0.00 O ATOM 339 CB GLU A 40 -3.387 -8.304 1.151 1.00 0.00 C ATOM 340 CG GLU A 40 -2.937 -9.521 1.978 1.00 0.00 C ATOM 341 CD GLU A 40 -4.105 -10.389 2.469 1.00 0.00 C ATOM 342 OE1 GLU A 40 -4.662 -10.111 3.554 1.00 0.00 O ATOM 343 OE2 GLU A 40 -4.481 -11.347 1.765 1.00 0.00 O ATOM 0 H GLU A 40 -1.080 -9.059 -0.009 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.726 -6.578 0.113 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.042 -7.688 1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.981 -8.656 0.307 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.267 -10.134 1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.364 -9.175 2.838 1.00 0.00 H new ATOM 350 N VAL A 41 -1.251 -5.570 1.826 1.00 0.00 N ATOM 351 CA VAL A 41 -0.334 -4.863 2.729 1.00 0.00 C ATOM 352 C VAL A 41 -1.122 -3.923 3.660 1.00 0.00 C ATOM 353 O VAL A 41 -2.141 -3.343 3.268 1.00 0.00 O ATOM 354 CB VAL A 41 0.768 -4.092 1.889 1.00 0.00 C ATOM 355 CG1 VAL A 41 0.144 -3.380 0.677 1.00 0.00 C ATOM 356 CG2 VAL A 41 1.594 -3.109 2.761 1.00 0.00 C ATOM 0 H VAL A 41 -1.835 -4.943 1.272 1.00 0.00 H new ATOM 0 HA VAL A 41 0.183 -5.584 3.362 1.00 0.00 H new ATOM 0 HB VAL A 41 1.466 -4.841 1.516 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.923 -2.860 0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.335 -4.115 0.030 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.599 -2.660 1.021 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.335 -2.606 2.140 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.928 -2.368 3.204 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.100 -3.662 3.553 1.00 0.00 H new ATOM 366 N SER A 42 -0.631 -3.801 4.899 1.00 0.00 N ATOM 367 CA SER A 42 -1.220 -2.952 5.925 1.00 0.00 C ATOM 368 C SER A 42 -0.566 -1.555 5.858 1.00 0.00 C ATOM 369 O SER A 42 0.621 -1.392 6.170 1.00 0.00 O ATOM 370 CB SER A 42 -1.017 -3.623 7.306 1.00 0.00 C ATOM 371 OG SER A 42 0.338 -3.985 7.523 1.00 0.00 O ATOM 0 H SER A 42 0.200 -4.300 5.216 1.00 0.00 H new ATOM 0 HA SER A 42 -2.291 -2.828 5.765 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.341 -2.941 8.092 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.646 -4.511 7.374 1.00 0.00 H new ATOM 0 HG SER A 42 0.925 -3.301 7.138 1.00 0.00 H new ATOM 377 N LEU A 43 -1.353 -0.570 5.412 1.00 0.00 N ATOM 378 CA LEU A 43 -0.934 0.839 5.333 1.00 0.00 C ATOM 379 C LEU A 43 -1.686 1.636 6.394 1.00 0.00 C ATOM 380 O LEU A 43 -2.887 1.478 6.527 1.00 0.00 O ATOM 381 CB LEU A 43 -1.217 1.421 3.921 1.00 0.00 C ATOM 382 CG LEU A 43 -0.859 2.931 3.727 1.00 0.00 C ATOM 383 CD1 LEU A 43 0.605 3.207 4.086 1.00 0.00 C ATOM 384 CD2 LEU A 43 -1.165 3.414 2.300 1.00 0.00 C ATOM 0 H LEU A 43 -2.309 -0.727 5.092 1.00 0.00 H new ATOM 0 HA LEU A 43 0.139 0.906 5.512 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.659 0.837 3.189 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.275 1.286 3.697 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.492 3.496 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.822 4.265 3.940 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.780 2.941 5.128 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.255 2.612 3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.902 4.468 2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.583 2.831 1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.227 3.286 2.093 1.00 0.00 H new ATOM 396 N SER A 44 -0.979 2.495 7.141 1.00 0.00 N ATOM 397 CA SER A 44 -1.603 3.377 8.135 1.00 0.00 C ATOM 398 C SER A 44 -2.354 4.513 7.415 1.00 0.00 C ATOM 399 O SER A 44 -1.883 5.004 6.381 1.00 0.00 O ATOM 400 CB SER A 44 -0.538 3.919 9.099 1.00 0.00 C ATOM 401 OG SER A 44 0.109 2.867 9.798 1.00 0.00 O ATOM 0 H SER A 44 0.034 2.597 7.074 1.00 0.00 H new ATOM 0 HA SER A 44 -2.326 2.816 8.727 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.200 4.496 8.542 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.003 4.600 9.812 1.00 0.00 H new ATOM 0 HG SER A 44 0.783 3.242 10.403 1.00 0.00 H new ATOM 407 N ARG A 45 -3.523 4.914 7.964 1.00 0.00 N ATOM 408 CA ARG A 45 -4.432 5.893 7.316 1.00 0.00 C ATOM 409 C ARG A 45 -3.765 7.283 7.141 1.00 0.00 C ATOM 410 O ARG A 45 -4.106 8.037 6.218 1.00 0.00 O ATOM 411 CB ARG A 45 -5.760 6.023 8.114 1.00 0.00 C ATOM 412 CG ARG A 45 -5.634 6.764 9.462 1.00 0.00 C ATOM 413 CD ARG A 45 -6.977 6.959 10.183 1.00 0.00 C ATOM 414 NE ARG A 45 -6.851 7.865 11.342 1.00 0.00 N ATOM 415 CZ ARG A 45 -7.851 8.203 12.175 1.00 0.00 C ATOM 416 NH1 ARG A 45 -9.066 7.681 12.036 1.00 0.00 N ATOM 417 NH2 ARG A 45 -7.626 9.067 13.153 1.00 0.00 N ATOM 0 H ARG A 45 -3.863 4.572 8.863 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.656 5.512 6.320 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.490 6.545 7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.155 5.024 8.300 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.959 6.207 10.112 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.178 7.739 9.290 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.709 7.363 9.484 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.354 5.992 10.517 1.00 0.00 H new ATOM 0 HE ARG A 45 -5.932 8.267 11.526 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.251 7.013 11.288 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.813 7.949 12.677 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.698 9.473 13.272 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.381 9.327 13.788 1.00 0.00 H new ATOM 431 N ASP A 46 -2.807 7.596 8.034 1.00 0.00 N ATOM 432 CA ASP A 46 -2.070 8.875 8.031 1.00 0.00 C ATOM 433 C ASP A 46 -0.723 8.746 7.288 1.00 0.00 C ATOM 434 O ASP A 46 -0.066 9.756 7.026 1.00 0.00 O ATOM 435 CB ASP A 46 -1.834 9.358 9.488 1.00 0.00 C ATOM 436 CG ASP A 46 -3.134 9.707 10.239 1.00 0.00 C ATOM 437 OD1 ASP A 46 -3.672 10.817 10.035 1.00 0.00 O ATOM 438 OD2 ASP A 46 -3.619 8.879 11.045 1.00 0.00 O ATOM 0 H ASP A 46 -2.521 6.965 8.783 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.675 9.611 7.502 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.303 8.581 10.038 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.187 10.235 9.471 1.00 0.00 H new ATOM 443 N SER A 47 -0.323 7.504 6.949 1.00 0.00 N ATOM 444 CA SER A 47 0.932 7.217 6.241 1.00 0.00 C ATOM 445 C SER A 47 0.680 7.239 4.721 1.00 0.00 C ATOM 446 O SER A 47 -0.360 6.749 4.272 1.00 0.00 O ATOM 447 CB SER A 47 1.492 5.847 6.678 1.00 0.00 C ATOM 448 OG SER A 47 1.787 5.838 8.066 1.00 0.00 O ATOM 0 H SER A 47 -0.869 6.669 7.162 1.00 0.00 H new ATOM 0 HA SER A 47 1.669 7.980 6.490 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.767 5.065 6.451 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.394 5.621 6.109 1.00 0.00 H new ATOM 0 HG SER A 47 2.139 4.959 8.320 1.00 0.00 H new ATOM 454 N PRO A 48 1.623 7.815 3.912 1.00 0.00 N ATOM 455 CA PRO A 48 1.458 7.937 2.451 1.00 0.00 C ATOM 456 C PRO A 48 1.440 6.587 1.735 1.00 0.00 C ATOM 457 O PRO A 48 1.974 5.598 2.235 1.00 0.00 O ATOM 458 CB PRO A 48 2.676 8.779 1.979 1.00 0.00 C ATOM 459 CG PRO A 48 3.353 9.265 3.221 1.00 0.00 C ATOM 460 CD PRO A 48 2.909 8.376 4.365 1.00 0.00 C ATOM 0 HA PRO A 48 0.499 8.397 2.214 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.355 8.177 1.376 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.354 9.615 1.358 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.436 9.228 3.106 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.089 10.304 3.419 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.638 7.590 4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.792 8.944 5.288 1.00 0.00 H new ATOM 468 N LEU A 49 0.845 6.586 0.545 1.00 0.00 N ATOM 469 CA LEU A 49 0.848 5.441 -0.363 1.00 0.00 C ATOM 470 C LEU A 49 2.279 5.013 -0.726 1.00 0.00 C ATOM 471 O LEU A 49 2.488 3.842 -0.971 1.00 0.00 O ATOM 472 CB LEU A 49 -0.002 5.753 -1.638 1.00 0.00 C ATOM 473 CG LEU A 49 -1.546 5.515 -1.521 1.00 0.00 C ATOM 474 CD1 LEU A 49 -1.882 4.007 -1.524 1.00 0.00 C ATOM 475 CD2 LEU A 49 -2.134 6.195 -0.280 1.00 0.00 C ATOM 0 H LEU A 49 0.339 7.392 0.178 1.00 0.00 H new ATOM 0 HA LEU A 49 0.387 4.598 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.163 6.795 -1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.376 5.143 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.006 5.970 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.961 3.874 -1.442 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.531 3.558 -2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.391 3.523 -0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.207 6.006 -0.235 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.657 5.794 0.615 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -1.957 7.269 -0.335 1.00 0.00 H new ATOM 487 N LYS A 50 3.262 5.950 -0.709 1.00 0.00 N ATOM 488 CA LYS A 50 4.664 5.653 -1.090 1.00 0.00 C ATOM 489 C LYS A 50 5.289 4.531 -0.229 1.00 0.00 C ATOM 490 O LYS A 50 6.056 3.718 -0.749 1.00 0.00 O ATOM 491 CB LYS A 50 5.557 6.925 -1.016 1.00 0.00 C ATOM 492 CG LYS A 50 5.894 7.414 0.417 1.00 0.00 C ATOM 493 CD LYS A 50 6.932 8.557 0.447 1.00 0.00 C ATOM 494 CE LYS A 50 7.315 8.961 1.883 1.00 0.00 C ATOM 495 NZ LYS A 50 8.339 10.038 1.914 1.00 0.00 N ATOM 0 H LYS A 50 3.107 6.920 -0.434 1.00 0.00 H new ATOM 0 HA LYS A 50 4.625 5.303 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.490 6.725 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.056 7.733 -1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.978 7.752 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.272 6.574 1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.827 8.246 -0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.530 9.424 -0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.424 9.295 2.414 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.694 8.088 2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.564 10.275 2.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.201 9.712 1.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.970 10.882 1.431 1.00 0.00 H new ATOM 509 N THR A 51 4.972 4.501 1.089 1.00 0.00 N ATOM 510 CA THR A 51 5.539 3.496 1.999 1.00 0.00 C ATOM 511 C THR A 51 4.912 2.105 1.728 1.00 0.00 C ATOM 512 O THR A 51 5.565 1.073 1.901 1.00 0.00 O ATOM 513 CB THR A 51 5.422 3.920 3.509 1.00 0.00 C ATOM 514 OG1 THR A 51 6.202 3.037 4.326 1.00 0.00 O ATOM 515 CG2 THR A 51 3.985 3.937 4.027 1.00 0.00 C ATOM 0 H THR A 51 4.332 5.158 1.535 1.00 0.00 H new ATOM 0 HA THR A 51 6.607 3.427 1.794 1.00 0.00 H new ATOM 0 HB THR A 51 5.798 4.941 3.569 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.126 3.307 5.265 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.979 4.238 5.075 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.396 4.644 3.443 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.553 2.941 3.934 1.00 0.00 H new ATOM 523 N LEU A 52 3.646 2.110 1.252 1.00 0.00 N ATOM 524 CA LEU A 52 2.937 0.899 0.779 1.00 0.00 C ATOM 525 C LEU A 52 3.561 0.401 -0.541 1.00 0.00 C ATOM 526 O LEU A 52 3.726 -0.803 -0.744 1.00 0.00 O ATOM 527 CB LEU A 52 1.415 1.212 0.606 1.00 0.00 C ATOM 528 CG LEU A 52 0.527 0.149 -0.155 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.883 0.056 0.459 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.425 0.453 -1.679 1.00 0.00 C ATOM 0 H LEU A 52 3.085 2.959 1.185 1.00 0.00 H new ATOM 0 HA LEU A 52 3.040 0.105 1.518 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.988 1.357 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.326 2.162 0.079 1.00 0.00 H new ATOM 0 HG LEU A 52 1.026 -0.813 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.469 -0.683 -0.086 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.806 -0.242 1.505 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.373 1.027 0.394 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.195 -0.304 -2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.023 1.436 -1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.422 0.440 -2.120 1.00 0.00 H new ATOM 542 N MET A 53 3.862 1.363 -1.436 1.00 0.00 N ATOM 543 CA MET A 53 4.522 1.116 -2.736 1.00 0.00 C ATOM 544 C MET A 53 5.860 0.407 -2.531 1.00 0.00 C ATOM 545 O MET A 53 6.139 -0.616 -3.162 1.00 0.00 O ATOM 546 CB MET A 53 4.754 2.448 -3.499 1.00 0.00 C ATOM 547 CG MET A 53 3.486 3.229 -3.841 1.00 0.00 C ATOM 548 SD MET A 53 3.855 4.844 -4.556 1.00 0.00 S ATOM 549 CE MET A 53 2.224 5.545 -4.750 1.00 0.00 C ATOM 0 H MET A 53 3.651 2.348 -1.275 1.00 0.00 H new ATOM 0 HA MET A 53 3.865 0.479 -3.328 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.403 3.085 -2.898 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.289 2.231 -4.424 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.883 2.652 -4.542 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.888 3.360 -2.940 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.059 5.798 -5.797 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.476 4.820 -4.430 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.140 6.445 -4.141 1.00 0.00 H new ATOM 559 N SER A 54 6.625 0.948 -1.572 1.00 0.00 N ATOM 560 CA SER A 54 7.949 0.452 -1.196 1.00 0.00 C ATOM 561 C SER A 54 7.844 -0.964 -0.611 1.00 0.00 C ATOM 562 O SER A 54 8.704 -1.807 -0.851 1.00 0.00 O ATOM 563 CB SER A 54 8.594 1.422 -0.177 1.00 0.00 C ATOM 564 OG SER A 54 9.931 1.058 0.145 1.00 0.00 O ATOM 0 H SER A 54 6.331 1.759 -1.027 1.00 0.00 H new ATOM 0 HA SER A 54 8.580 0.402 -2.083 1.00 0.00 H new ATOM 0 HB2 SER A 54 8.583 2.433 -0.585 1.00 0.00 H new ATOM 0 HB3 SER A 54 7.995 1.439 0.734 1.00 0.00 H new ATOM 0 HG SER A 54 9.942 0.152 0.519 1.00 0.00 H new ATOM 570 N HIS A 55 6.748 -1.212 0.125 1.00 0.00 N ATOM 571 CA HIS A 55 6.494 -2.497 0.788 1.00 0.00 C ATOM 572 C HIS A 55 6.215 -3.595 -0.264 1.00 0.00 C ATOM 573 O HIS A 55 6.757 -4.692 -0.168 1.00 0.00 O ATOM 574 CB HIS A 55 5.306 -2.346 1.776 1.00 0.00 C ATOM 575 CG HIS A 55 5.195 -3.446 2.806 1.00 0.00 C ATOM 576 ND1 HIS A 55 5.381 -3.217 4.151 1.00 0.00 N ATOM 577 CD2 HIS A 55 4.894 -4.766 2.693 1.00 0.00 C ATOM 578 CE1 HIS A 55 5.195 -4.336 4.819 1.00 0.00 C ATOM 579 NE2 HIS A 55 4.900 -5.289 3.958 1.00 0.00 N ATOM 0 H HIS A 55 6.012 -0.522 0.276 1.00 0.00 H new ATOM 0 HA HIS A 55 7.376 -2.796 1.354 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.401 -1.391 2.293 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.379 -2.308 1.204 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.689 -5.302 1.778 1.00 0.00 H new ATOM 0 HE1 HIS A 55 5.271 -4.453 5.890 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.707 -6.262 4.196 1.00 0.00 H new ATOM 588 N TYR A 56 5.350 -3.266 -1.247 1.00 0.00 N ATOM 589 CA TYR A 56 4.977 -4.162 -2.368 1.00 0.00 C ATOM 590 C TYR A 56 6.214 -4.616 -3.177 1.00 0.00 C ATOM 591 O TYR A 56 6.492 -5.821 -3.279 1.00 0.00 O ATOM 592 CB TYR A 56 3.960 -3.422 -3.293 1.00 0.00 C ATOM 593 CG TYR A 56 3.493 -4.206 -4.545 1.00 0.00 C ATOM 594 CD1 TYR A 56 4.219 -4.175 -5.749 1.00 0.00 C ATOM 595 CD2 TYR A 56 2.322 -4.958 -4.528 1.00 0.00 C ATOM 596 CE1 TYR A 56 3.793 -4.868 -6.865 1.00 0.00 C ATOM 597 CE2 TYR A 56 1.893 -5.651 -5.646 1.00 0.00 C ATOM 598 CZ TYR A 56 2.631 -5.603 -6.808 1.00 0.00 C ATOM 599 OH TYR A 56 2.207 -6.299 -7.916 1.00 0.00 O ATOM 0 H TYR A 56 4.884 -2.360 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 56 4.519 -5.061 -1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.082 -3.163 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.411 -2.486 -3.621 1.00 0.00 H new ATOM 0 HD1 TYR A 56 5.130 -3.597 -5.802 1.00 0.00 H new ATOM 0 HD2 TYR A 56 1.735 -5.002 -3.622 1.00 0.00 H new ATOM 0 HE1 TYR A 56 4.369 -4.833 -7.778 1.00 0.00 H new ATOM 0 HE2 TYR A 56 0.981 -6.229 -5.608 1.00 0.00 H new ATOM 0 HH TYR A 56 1.371 -6.766 -7.709 1.00 0.00 H new ATOM 609 N GLU A 57 6.934 -3.626 -3.751 1.00 0.00 N ATOM 610 CA GLU A 57 8.090 -3.882 -4.643 1.00 0.00 C ATOM 611 C GLU A 57 9.228 -4.625 -3.908 1.00 0.00 C ATOM 612 O GLU A 57 9.924 -5.431 -4.511 1.00 0.00 O ATOM 613 CB GLU A 57 8.593 -2.574 -5.327 1.00 0.00 C ATOM 614 CG GLU A 57 8.967 -1.440 -4.359 1.00 0.00 C ATOM 615 CD GLU A 57 9.223 -0.087 -5.055 1.00 0.00 C ATOM 616 OE1 GLU A 57 8.247 0.650 -5.336 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.397 0.254 -5.320 1.00 0.00 O ATOM 0 H GLU A 57 6.734 -2.636 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 57 7.743 -4.542 -5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.464 -2.812 -5.938 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.818 -2.214 -6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.165 -1.317 -3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.860 -1.728 -3.805 1.00 0.00 H new ATOM 624 N GLU A 58 9.404 -4.369 -2.600 1.00 0.00 N ATOM 625 CA GLU A 58 10.360 -5.140 -1.774 1.00 0.00 C ATOM 626 C GLU A 58 9.855 -6.568 -1.460 1.00 0.00 C ATOM 627 O GLU A 58 10.660 -7.509 -1.477 1.00 0.00 O ATOM 628 CB GLU A 58 10.711 -4.376 -0.475 1.00 0.00 C ATOM 629 CG GLU A 58 11.545 -3.103 -0.713 1.00 0.00 C ATOM 630 CD GLU A 58 11.947 -2.406 0.594 1.00 0.00 C ATOM 631 OE1 GLU A 58 12.910 -2.860 1.247 1.00 0.00 O ATOM 632 OE2 GLU A 58 11.300 -1.412 0.983 1.00 0.00 O ATOM 0 H GLU A 58 8.903 -3.641 -2.092 1.00 0.00 H new ATOM 0 HA GLU A 58 11.269 -5.252 -2.365 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.788 -4.105 0.037 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.261 -5.041 0.190 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.443 -3.362 -1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.974 -2.409 -1.329 1.00 0.00 H new ATOM 639 N ALA A 59 8.536 -6.733 -1.199 1.00 0.00 N ATOM 640 CA ALA A 59 7.932 -8.027 -0.785 1.00 0.00 C ATOM 641 C ALA A 59 8.148 -9.140 -1.822 1.00 0.00 C ATOM 642 O ALA A 59 8.619 -10.234 -1.492 1.00 0.00 O ATOM 643 CB ALA A 59 6.424 -7.840 -0.537 1.00 0.00 C ATOM 0 H ALA A 59 7.859 -5.974 -1.269 1.00 0.00 H new ATOM 0 HA ALA A 59 8.433 -8.337 0.132 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.985 -8.790 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.274 -7.103 0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.945 -7.494 -1.453 1.00 0.00 H new ATOM 756 N LEU A 67 7.684 -0.044 -10.484 1.00 0.00 N ATOM 757 CA LEU A 67 6.378 -0.075 -11.161 1.00 0.00 C ATOM 758 C LEU A 67 5.448 1.009 -10.572 1.00 0.00 C ATOM 759 O LEU A 67 5.677 1.491 -9.454 1.00 0.00 O ATOM 760 CB LEU A 67 5.743 -1.519 -11.108 1.00 0.00 C ATOM 761 CG LEU A 67 5.922 -2.418 -9.812 1.00 0.00 C ATOM 762 CD1 LEU A 67 7.347 -2.950 -9.639 1.00 0.00 C ATOM 763 CD2 LEU A 67 5.447 -1.716 -8.534 1.00 0.00 C ATOM 0 HA LEU A 67 6.519 0.157 -12.217 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.672 -1.409 -11.281 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.146 -2.081 -11.951 1.00 0.00 H new ATOM 0 HG LEU A 67 5.275 -3.279 -9.977 1.00 0.00 H new ATOM 0 HD11 LEU A 67 7.402 -3.556 -8.735 1.00 0.00 H new ATOM 0 HD12 LEU A 67 7.615 -3.560 -10.502 1.00 0.00 H new ATOM 0 HD13 LEU A 67 8.040 -2.113 -9.557 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.593 -2.377 -7.680 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.021 -0.801 -8.387 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.389 -1.470 -8.626 1.00 0.00 H new ATOM 775 N SER A 68 4.416 1.401 -11.346 1.00 0.00 N ATOM 776 CA SER A 68 3.454 2.456 -10.950 1.00 0.00 C ATOM 777 C SER A 68 2.301 1.874 -10.117 1.00 0.00 C ATOM 778 O SER A 68 2.080 0.666 -10.117 1.00 0.00 O ATOM 779 CB SER A 68 2.894 3.155 -12.207 1.00 0.00 C ATOM 780 OG SER A 68 3.941 3.648 -13.020 1.00 0.00 O ATOM 0 H SER A 68 4.224 0.997 -12.263 1.00 0.00 H new ATOM 0 HA SER A 68 3.983 3.184 -10.334 1.00 0.00 H new ATOM 0 HB2 SER A 68 2.285 2.453 -12.777 1.00 0.00 H new ATOM 0 HB3 SER A 68 2.241 3.976 -11.911 1.00 0.00 H new ATOM 0 HG SER A 68 3.563 4.085 -13.811 1.00 0.00 H new ATOM 786 N PHE A 69 1.581 2.760 -9.400 1.00 0.00 N ATOM 787 CA PHE A 69 0.425 2.403 -8.548 1.00 0.00 C ATOM 788 C PHE A 69 -0.743 3.341 -8.867 1.00 0.00 C ATOM 789 O PHE A 69 -0.576 4.568 -8.880 1.00 0.00 O ATOM 790 CB PHE A 69 0.781 2.488 -7.033 1.00 0.00 C ATOM 791 CG PHE A 69 1.741 1.403 -6.545 1.00 0.00 C ATOM 792 CD1 PHE A 69 3.090 1.445 -6.876 1.00 0.00 C ATOM 793 CD2 PHE A 69 1.296 0.344 -5.755 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.960 0.477 -6.440 1.00 0.00 C ATOM 795 CE2 PHE A 69 2.174 -0.628 -5.319 1.00 0.00 C ATOM 796 CZ PHE A 69 3.503 -0.563 -5.666 1.00 0.00 C ATOM 0 H PHE A 69 1.788 3.759 -9.395 1.00 0.00 H new ATOM 0 HA PHE A 69 0.144 1.372 -8.761 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.223 3.464 -6.831 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.140 2.428 -6.453 1.00 0.00 H new ATOM 0 HD1 PHE A 69 3.461 2.254 -7.488 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.253 0.283 -5.481 1.00 0.00 H new ATOM 0 HE1 PHE A 69 5.005 0.533 -6.706 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.816 -1.441 -4.704 1.00 0.00 H new ATOM 0 HZ PHE A 69 4.187 -1.328 -5.331 1.00 0.00 H new ATOM 806 N PHE A 70 -1.914 2.756 -9.177 1.00 0.00 N ATOM 807 CA PHE A 70 -3.141 3.508 -9.510 1.00 0.00 C ATOM 808 C PHE A 70 -4.299 3.109 -8.571 1.00 0.00 C ATOM 809 O PHE A 70 -4.340 2.002 -8.040 1.00 0.00 O ATOM 810 CB PHE A 70 -3.546 3.282 -11.003 1.00 0.00 C ATOM 811 CG PHE A 70 -2.666 3.992 -12.049 1.00 0.00 C ATOM 812 CD1 PHE A 70 -1.306 3.703 -12.170 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.205 4.940 -12.919 1.00 0.00 C ATOM 814 CE1 PHE A 70 -0.524 4.336 -13.119 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.422 5.568 -13.868 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.082 5.267 -13.967 1.00 0.00 C ATOM 0 H PHE A 70 -2.038 1.744 -9.204 1.00 0.00 H new ATOM 0 HA PHE A 70 -2.933 4.569 -9.369 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -3.528 2.211 -11.207 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -4.576 3.615 -11.135 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -0.857 2.974 -11.512 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.254 5.188 -12.849 1.00 0.00 H new ATOM 0 HE1 PHE A 70 0.527 4.100 -13.195 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.862 6.296 -14.533 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.470 5.760 -14.708 1.00 0.00 H new ATOM 826 N PHE A 71 -5.203 4.062 -8.359 1.00 0.00 N ATOM 827 CA PHE A 71 -6.466 3.871 -7.626 1.00 0.00 C ATOM 828 C PHE A 71 -7.566 4.595 -8.399 1.00 0.00 C ATOM 829 O PHE A 71 -7.524 5.817 -8.491 1.00 0.00 O ATOM 830 CB PHE A 71 -6.337 4.399 -6.165 1.00 0.00 C ATOM 831 CG PHE A 71 -7.665 4.685 -5.452 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.509 3.653 -5.049 1.00 0.00 C ATOM 833 CD2 PHE A 71 -8.070 5.998 -5.194 1.00 0.00 C ATOM 834 CE1 PHE A 71 -9.707 3.925 -4.410 1.00 0.00 C ATOM 835 CE2 PHE A 71 -9.264 6.262 -4.556 1.00 0.00 C ATOM 836 CZ PHE A 71 -10.082 5.225 -4.165 1.00 0.00 C ATOM 0 H PHE A 71 -5.081 5.016 -8.698 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.713 2.812 -7.551 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.779 3.668 -5.580 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.746 5.315 -6.178 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.226 2.628 -5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.438 6.819 -5.499 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.349 3.113 -4.103 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.558 7.283 -4.363 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.017 5.433 -3.666 1.00 0.00 H new ATOM 846 N ASP A 72 -8.538 3.836 -8.953 1.00 0.00 N ATOM 847 CA ASP A 72 -9.633 4.382 -9.799 1.00 0.00 C ATOM 848 C ASP A 72 -9.061 5.031 -11.094 1.00 0.00 C ATOM 849 O ASP A 72 -9.689 5.893 -11.723 1.00 0.00 O ATOM 850 CB ASP A 72 -10.500 5.384 -8.956 1.00 0.00 C ATOM 851 CG ASP A 72 -11.799 5.839 -9.646 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.713 5.004 -9.796 1.00 0.00 O ATOM 853 OD2 ASP A 72 -11.918 7.028 -10.018 1.00 0.00 O ATOM 0 H ASP A 72 -8.589 2.825 -8.828 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.284 3.570 -10.123 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -10.753 4.915 -8.005 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.898 6.263 -8.727 1.00 0.00 H new ATOM 858 N GLY A 73 -7.867 4.559 -11.515 1.00 0.00 N ATOM 859 CA GLY A 73 -7.143 5.152 -12.648 1.00 0.00 C ATOM 860 C GLY A 73 -6.410 6.457 -12.294 1.00 0.00 C ATOM 861 O GLY A 73 -5.832 7.108 -13.174 1.00 0.00 O ATOM 0 H GLY A 73 -7.389 3.768 -11.083 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.419 4.429 -13.025 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -7.848 5.348 -13.456 1.00 0.00 H new ATOM 865 N THR A 74 -6.440 6.837 -11.006 1.00 0.00 N ATOM 866 CA THR A 74 -5.713 8.002 -10.480 1.00 0.00 C ATOM 867 C THR A 74 -4.257 7.598 -10.193 1.00 0.00 C ATOM 868 O THR A 74 -4.015 6.672 -9.408 1.00 0.00 O ATOM 869 CB THR A 74 -6.391 8.545 -9.170 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.761 8.896 -9.445 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.652 9.754 -8.559 1.00 0.00 C ATOM 0 H THR A 74 -6.975 6.339 -10.295 1.00 0.00 H new ATOM 0 HA THR A 74 -5.737 8.799 -11.224 1.00 0.00 H new ATOM 0 HB THR A 74 -6.343 7.744 -8.432 1.00 0.00 H new ATOM 0 HG1 THR A 74 -8.183 9.233 -8.627 1.00 0.00 H new ATOM 0 HG21 THR A 74 -6.171 10.080 -7.658 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.631 9.467 -8.306 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.631 10.570 -9.281 1.00 0.00 H new ATOM 879 N LYS A 75 -3.309 8.275 -10.860 1.00 0.00 N ATOM 880 CA LYS A 75 -1.871 8.047 -10.648 1.00 0.00 C ATOM 881 C LYS A 75 -1.511 8.543 -9.226 1.00 0.00 C ATOM 882 O LYS A 75 -1.640 9.733 -8.926 1.00 0.00 O ATOM 883 CB LYS A 75 -1.013 8.769 -11.745 1.00 0.00 C ATOM 884 CG LYS A 75 0.372 8.124 -12.053 1.00 0.00 C ATOM 885 CD LYS A 75 1.347 8.105 -10.853 1.00 0.00 C ATOM 886 CE LYS A 75 2.679 7.417 -11.181 1.00 0.00 C ATOM 887 NZ LYS A 75 3.405 8.079 -12.299 1.00 0.00 N ATOM 0 H LYS A 75 -3.516 8.991 -11.557 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.646 6.984 -10.733 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.591 8.802 -12.668 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -0.851 9.801 -11.433 1.00 0.00 H new ATOM 0 HG2 LYS A 75 0.215 7.101 -12.395 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.837 8.667 -12.876 1.00 0.00 H new ATOM 0 HD2 LYS A 75 1.541 9.128 -10.532 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.875 7.592 -10.015 1.00 0.00 H new ATOM 0 HE2 LYS A 75 3.311 7.415 -10.293 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.491 6.375 -11.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.341 7.640 -12.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 2.861 7.970 -13.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 3.521 9.091 -12.087 1.00 0.00 H new ATOM 901 N LEU A 76 -1.101 7.606 -8.364 1.00 0.00 N ATOM 902 CA LEU A 76 -0.714 7.899 -6.978 1.00 0.00 C ATOM 903 C LEU A 76 0.750 8.405 -6.963 1.00 0.00 C ATOM 904 O LEU A 76 1.670 7.652 -7.281 1.00 0.00 O ATOM 905 CB LEU A 76 -0.897 6.622 -6.112 1.00 0.00 C ATOM 906 CG LEU A 76 -2.290 5.923 -6.229 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.386 4.682 -5.314 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.429 6.932 -5.964 1.00 0.00 C ATOM 0 H LEU A 76 -1.028 6.618 -8.608 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.347 8.679 -6.555 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.125 5.903 -6.388 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.729 6.885 -5.068 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.402 5.561 -7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.369 4.224 -5.424 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.617 3.962 -5.595 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.240 4.983 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.391 6.426 -6.050 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.324 7.344 -4.960 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -3.377 7.739 -6.694 1.00 0.00 H new ATOM 920 N SER A 77 0.944 9.692 -6.630 1.00 0.00 N ATOM 921 CA SER A 77 2.259 10.369 -6.693 1.00 0.00 C ATOM 922 C SER A 77 3.213 9.885 -5.577 1.00 0.00 C ATOM 923 O SER A 77 4.433 9.787 -5.780 1.00 0.00 O ATOM 924 CB SER A 77 2.042 11.899 -6.604 1.00 0.00 C ATOM 925 OG SER A 77 3.232 12.622 -6.860 1.00 0.00 O ATOM 0 H SER A 77 0.191 10.299 -6.307 1.00 0.00 H new ATOM 0 HA SER A 77 2.734 10.117 -7.641 1.00 0.00 H new ATOM 0 HB2 SER A 77 1.276 12.198 -7.319 1.00 0.00 H new ATOM 0 HB3 SER A 77 1.669 12.155 -5.612 1.00 0.00 H new ATOM 0 HG SER A 77 3.051 13.583 -6.795 1.00 0.00 H new ATOM 931 N GLY A 78 2.639 9.572 -4.409 1.00 0.00 N ATOM 932 CA GLY A 78 3.401 9.119 -3.243 1.00 0.00 C ATOM 933 C GLY A 78 3.245 10.031 -2.025 1.00 0.00 C ATOM 934 O GLY A 78 3.698 9.686 -0.938 1.00 0.00 O ATOM 0 H GLY A 78 1.633 9.626 -4.247 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.080 8.112 -2.977 1.00 0.00 H new ATOM 0 HA3 GLY A 78 4.456 9.058 -3.509 1.00 0.00 H new ATOM 938 N ARG A 79 2.615 11.206 -2.212 1.00 0.00 N ATOM 939 CA ARG A 79 2.406 12.210 -1.133 1.00 0.00 C ATOM 940 C ARG A 79 0.928 12.293 -0.736 1.00 0.00 C ATOM 941 O ARG A 79 0.526 13.202 -0.003 1.00 0.00 O ATOM 942 CB ARG A 79 2.938 13.600 -1.571 1.00 0.00 C ATOM 943 CG ARG A 79 4.460 13.666 -1.812 1.00 0.00 C ATOM 944 CD ARG A 79 4.924 15.080 -2.201 1.00 0.00 C ATOM 945 NE ARG A 79 6.384 15.158 -2.413 1.00 0.00 N ATOM 946 CZ ARG A 79 7.058 16.270 -2.737 1.00 0.00 C ATOM 947 NH1 ARG A 79 6.422 17.430 -2.912 1.00 0.00 N ATOM 948 NH2 ARG A 79 8.374 16.216 -2.880 1.00 0.00 N ATOM 0 H ARG A 79 2.234 11.493 -3.113 1.00 0.00 H new ATOM 0 HA ARG A 79 2.969 11.887 -0.257 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.427 13.897 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 79 2.674 14.331 -0.807 1.00 0.00 H new ATOM 0 HG2 ARG A 79 4.983 13.349 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 79 4.732 12.966 -2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 79 4.411 15.390 -3.111 1.00 0.00 H new ATOM 0 HD3 ARG A 79 4.636 15.782 -1.418 1.00 0.00 H new ATOM 0 HE ARG A 79 6.921 14.298 -2.304 1.00 0.00 H new ATOM 0 HH11 ARG A 79 5.409 17.479 -2.799 1.00 0.00 H new ATOM 0 HH12 ARG A 79 6.948 18.268 -3.158 1.00 0.00 H new ATOM 0 HH21 ARG A 79 8.866 15.333 -2.744 1.00 0.00 H new ATOM 0 HH22 ARG A 79 8.895 17.057 -3.127 1.00 0.00 H new ATOM 962 N GLU A 80 0.122 11.342 -1.217 1.00 0.00 N ATOM 963 CA GLU A 80 -1.275 11.212 -0.807 1.00 0.00 C ATOM 964 C GLU A 80 -1.377 10.072 0.205 1.00 0.00 C ATOM 965 O GLU A 80 -0.612 9.107 0.165 1.00 0.00 O ATOM 966 CB GLU A 80 -2.224 10.966 -2.021 1.00 0.00 C ATOM 967 CG GLU A 80 -2.005 9.656 -2.811 1.00 0.00 C ATOM 968 CD GLU A 80 -0.669 9.599 -3.553 1.00 0.00 C ATOM 969 OE1 GLU A 80 -0.327 10.587 -4.245 1.00 0.00 O ATOM 970 OE2 GLU A 80 0.051 8.588 -3.448 1.00 0.00 O ATOM 0 H GLU A 80 0.420 10.644 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 80 -1.598 12.148 -0.352 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -3.252 10.979 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -2.119 11.803 -2.712 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -2.064 8.813 -2.122 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -2.815 9.537 -3.531 1.00 0.00 H new ATOM 977 N LEU A 81 -2.311 10.238 1.112 1.00 0.00 N ATOM 978 CA LEU A 81 -2.653 9.273 2.155 1.00 0.00 C ATOM 979 C LEU A 81 -3.891 8.476 1.703 1.00 0.00 C ATOM 980 O LEU A 81 -4.647 8.966 0.854 1.00 0.00 O ATOM 981 CB LEU A 81 -2.910 10.065 3.472 1.00 0.00 C ATOM 982 CG LEU A 81 -1.838 11.161 3.808 1.00 0.00 C ATOM 983 CD1 LEU A 81 -2.141 11.919 5.106 1.00 0.00 C ATOM 984 CD2 LEU A 81 -0.424 10.575 3.849 1.00 0.00 C ATOM 0 H LEU A 81 -2.883 11.082 1.153 1.00 0.00 H new ATOM 0 HA LEU A 81 -1.848 8.560 2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.887 10.543 3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -2.956 9.358 4.300 1.00 0.00 H new ATOM 0 HG LEU A 81 -1.891 11.885 2.995 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -1.364 12.663 5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -3.107 12.417 5.020 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -2.168 11.217 5.939 1.00 0.00 H new ATOM 0 HD21 LEU A 81 0.290 11.364 4.084 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -0.373 9.800 4.614 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -0.181 10.143 2.878 1.00 0.00 H new ATOM 996 N PRO A 82 -4.130 7.229 2.223 1.00 0.00 N ATOM 997 CA PRO A 82 -5.312 6.432 1.826 1.00 0.00 C ATOM 998 C PRO A 82 -6.618 7.112 2.283 1.00 0.00 C ATOM 999 O PRO A 82 -7.630 7.063 1.584 1.00 0.00 O ATOM 1000 CB PRO A 82 -5.074 5.062 2.508 1.00 0.00 C ATOM 1001 CG PRO A 82 -4.186 5.372 3.673 1.00 0.00 C ATOM 1002 CD PRO A 82 -3.285 6.494 3.207 1.00 0.00 C ATOM 0 HA PRO A 82 -5.425 6.330 0.747 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.012 4.612 2.833 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -4.601 4.356 1.826 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.770 5.673 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.605 4.498 3.967 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -2.981 7.135 4.034 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -2.373 6.113 2.748 1.00 0.00 H new ATOM 1010 N ALA A 83 -6.543 7.798 3.434 1.00 0.00 N ATOM 1011 CA ALA A 83 -7.651 8.605 3.967 1.00 0.00 C ATOM 1012 C ALA A 83 -7.983 9.780 3.017 1.00 0.00 C ATOM 1013 O ALA A 83 -9.149 10.147 2.851 1.00 0.00 O ATOM 1014 CB ALA A 83 -7.288 9.108 5.367 1.00 0.00 C ATOM 0 H ALA A 83 -5.710 7.809 4.023 1.00 0.00 H new ATOM 0 HA ALA A 83 -8.544 7.984 4.039 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -8.109 9.706 5.763 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -7.109 8.257 6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -6.387 9.719 5.312 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.929 10.332 2.381 1.00 0.00 N ATOM 1021 CA ASP A 84 -7.040 11.442 1.406 1.00 0.00 C ATOM 1022 C ASP A 84 -7.740 10.991 0.105 1.00 0.00 C ATOM 1023 O ASP A 84 -8.591 11.705 -0.435 1.00 0.00 O ATOM 1024 CB ASP A 84 -5.627 11.996 1.083 1.00 0.00 C ATOM 1025 CG ASP A 84 -5.628 13.112 0.018 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -6.103 14.229 0.322 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -5.168 12.874 -1.121 1.00 0.00 O ATOM 0 H ASP A 84 -5.969 10.019 2.529 1.00 0.00 H new ATOM 0 HA ASP A 84 -7.650 12.226 1.855 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -5.179 12.380 1.999 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.995 11.177 0.738 1.00 0.00 H new ATOM 1032 N LEU A 85 -7.366 9.797 -0.379 1.00 0.00 N ATOM 1033 CA LEU A 85 -7.903 9.220 -1.632 1.00 0.00 C ATOM 1034 C LEU A 85 -9.373 8.784 -1.463 1.00 0.00 C ATOM 1035 O LEU A 85 -10.113 8.686 -2.445 1.00 0.00 O ATOM 1036 CB LEU A 85 -7.030 8.016 -2.054 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.571 8.360 -2.488 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -4.719 7.087 -2.596 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.547 9.159 -3.823 1.00 0.00 C ATOM 0 H LEU A 85 -6.682 9.199 0.084 1.00 0.00 H new ATOM 0 HA LEU A 85 -7.874 9.984 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -6.986 7.313 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.524 7.503 -2.879 1.00 0.00 H new ATOM 0 HG LEU A 85 -5.138 8.996 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -3.706 7.352 -2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -4.688 6.586 -1.628 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.157 6.418 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.515 9.382 -4.095 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -6.010 8.565 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -6.099 10.091 -3.699 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.777 8.530 -0.202 1.00 0.00 N ATOM 1052 CA GLY A 86 -11.136 8.077 0.119 1.00 0.00 C ATOM 1053 C GLY A 86 -11.220 6.574 0.327 1.00 0.00 C ATOM 1054 O GLY A 86 -12.310 5.997 0.290 1.00 0.00 O ATOM 0 H GLY A 86 -9.172 8.633 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -11.480 8.584 1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.811 8.366 -0.687 1.00 0.00 H new ATOM 1058 N MET A 87 -10.055 5.945 0.558 1.00 0.00 N ATOM 1059 CA MET A 87 -9.943 4.499 0.827 1.00 0.00 C ATOM 1060 C MET A 87 -10.496 4.136 2.217 1.00 0.00 C ATOM 1061 O MET A 87 -10.731 5.012 3.063 1.00 0.00 O ATOM 1062 CB MET A 87 -8.465 4.030 0.716 1.00 0.00 C ATOM 1063 CG MET A 87 -7.855 4.126 -0.686 1.00 0.00 C ATOM 1064 SD MET A 87 -6.129 3.592 -0.705 1.00 0.00 S ATOM 1065 CE MET A 87 -5.767 3.563 -2.459 1.00 0.00 C ATOM 0 H MET A 87 -9.157 6.429 0.564 1.00 0.00 H new ATOM 0 HA MET A 87 -10.541 3.985 0.074 1.00 0.00 H new ATOM 0 HB2 MET A 87 -7.859 4.624 1.400 1.00 0.00 H new ATOM 0 HB3 MET A 87 -8.403 2.995 1.052 1.00 0.00 H new ATOM 0 HG2 MET A 87 -8.433 3.512 -1.377 1.00 0.00 H new ATOM 0 HG3 MET A 87 -7.921 5.154 -1.042 1.00 0.00 H new ATOM 0 HE1 MET A 87 -4.689 3.496 -2.607 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.250 2.699 -2.916 1.00 0.00 H new ATOM 0 HE3 MET A 87 -6.141 4.476 -2.923 1.00 0.00 H new ATOM 1075 N GLU A 88 -10.685 2.828 2.431 1.00 0.00 N ATOM 1076 CA GLU A 88 -11.110 2.253 3.718 1.00 0.00 C ATOM 1077 C GLU A 88 -10.345 0.935 3.977 1.00 0.00 C ATOM 1078 O GLU A 88 -9.363 0.648 3.287 1.00 0.00 O ATOM 1079 CB GLU A 88 -12.670 2.104 3.761 1.00 0.00 C ATOM 1080 CG GLU A 88 -13.349 1.590 2.469 1.00 0.00 C ATOM 1081 CD GLU A 88 -13.104 0.104 2.182 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -13.840 -0.743 2.722 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -12.171 -0.220 1.428 1.00 0.00 O ATOM 0 H GLU A 88 -10.545 2.126 1.704 1.00 0.00 H new ATOM 0 HA GLU A 88 -10.855 2.925 4.537 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -12.926 1.425 4.574 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -13.099 3.075 4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -14.423 1.763 2.542 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -12.989 2.177 1.624 1.00 0.00 H new ATOM 1090 N SER A 89 -10.797 0.125 4.954 1.00 0.00 N ATOM 1091 CA SER A 89 -9.996 -0.989 5.518 1.00 0.00 C ATOM 1092 C SER A 89 -9.970 -2.263 4.626 1.00 0.00 C ATOM 1093 O SER A 89 -9.531 -3.322 5.092 1.00 0.00 O ATOM 1094 CB SER A 89 -10.519 -1.323 6.938 1.00 0.00 C ATOM 1095 OG SER A 89 -10.590 -0.158 7.753 1.00 0.00 O ATOM 0 H SER A 89 -11.721 0.220 5.375 1.00 0.00 H new ATOM 0 HA SER A 89 -8.962 -0.648 5.563 1.00 0.00 H new ATOM 0 HB2 SER A 89 -11.506 -1.779 6.866 1.00 0.00 H new ATOM 0 HB3 SER A 89 -9.863 -2.057 7.406 1.00 0.00 H new ATOM 0 HG SER A 89 -10.925 -0.400 8.642 1.00 0.00 H new ATOM 1101 N GLY A 90 -10.422 -2.164 3.356 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.345 -3.287 2.415 1.00 0.00 C ATOM 1103 C GLY A 90 -10.495 -2.840 0.977 1.00 0.00 C ATOM 1104 O GLY A 90 -11.441 -3.244 0.288 1.00 0.00 O ATOM 0 H GLY A 90 -10.841 -1.319 2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -9.389 -3.796 2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -11.125 -4.011 2.652 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.541 -2.020 0.512 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.646 -1.329 -0.798 1.00 0.00 C ATOM 1110 C ASP A 91 -8.866 -2.121 -1.881 1.00 0.00 C ATOM 1111 O ASP A 91 -8.432 -3.260 -1.640 1.00 0.00 O ATOM 1112 CB ASP A 91 -9.132 0.142 -0.653 1.00 0.00 C ATOM 1113 CG ASP A 91 -9.904 1.156 -1.519 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -9.632 1.260 -2.733 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.791 1.849 -0.985 1.00 0.00 O ATOM 0 H ASP A 91 -8.681 -1.813 1.021 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.687 -1.288 -1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -9.204 0.441 0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.076 0.177 -0.922 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.671 -1.502 -3.062 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.016 -2.130 -4.215 1.00 0.00 C ATOM 1122 C LEU A 92 -7.095 -1.098 -4.901 1.00 0.00 C ATOM 1123 O LEU A 92 -7.502 0.022 -5.221 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.057 -2.692 -5.219 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.474 -3.519 -6.414 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.731 -4.785 -5.915 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.577 -3.870 -7.443 1.00 0.00 C ATOM 0 H LEU A 92 -8.969 -0.543 -3.239 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.419 -2.972 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.757 -3.324 -4.672 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.630 -1.858 -5.624 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.740 -2.895 -6.924 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.338 -5.337 -6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.908 -4.491 -5.264 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.424 -5.419 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.142 -4.444 -8.261 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.353 -4.461 -6.957 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.013 -2.952 -7.836 1.00 0.00 H new ATOM 1139 N ILE A 93 -5.846 -1.511 -5.081 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.777 -0.717 -5.715 1.00 0.00 C ATOM 1141 C ILE A 93 -4.255 -1.491 -6.935 1.00 0.00 C ATOM 1142 O ILE A 93 -4.342 -2.724 -6.981 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.618 -0.383 -4.691 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -4.220 0.222 -3.381 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.554 0.574 -5.306 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -3.219 0.529 -2.289 1.00 0.00 C ATOM 0 H ILE A 93 -5.530 -2.434 -4.784 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.178 0.242 -6.042 1.00 0.00 H new ATOM 0 HB ILE A 93 -3.106 -1.315 -4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.749 1.141 -3.635 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.961 -0.474 -2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.777 0.776 -4.569 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.108 0.106 -6.184 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -3.031 1.510 -5.597 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.739 0.944 -1.425 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.706 -0.387 -1.998 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.490 1.252 -2.656 1.00 0.00 H new ATOM 1158 N GLU A 94 -3.735 -0.758 -7.925 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.316 -1.286 -9.223 1.00 0.00 C ATOM 1160 C GLU A 94 -1.794 -1.126 -9.328 1.00 0.00 C ATOM 1161 O GLU A 94 -1.206 -0.319 -8.601 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.008 -0.476 -10.346 1.00 0.00 C ATOM 1163 CG GLU A 94 -5.550 -0.472 -10.295 1.00 0.00 C ATOM 1164 CD GLU A 94 -6.180 0.579 -11.230 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -6.159 0.370 -12.462 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -6.693 1.618 -10.734 1.00 0.00 O ATOM 0 H GLU A 94 -3.591 0.248 -7.841 1.00 0.00 H new ATOM 0 HA GLU A 94 -3.591 -2.336 -9.322 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -3.656 0.554 -10.299 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -3.693 -0.877 -11.309 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -5.920 -1.461 -10.567 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -5.874 -0.281 -9.272 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.167 -1.883 -10.233 1.00 0.00 N ATOM 1174 CA VAL A 95 0.283 -1.812 -10.502 1.00 0.00 C ATOM 1175 C VAL A 95 0.514 -1.862 -12.020 1.00 0.00 C ATOM 1176 O VAL A 95 0.302 -2.897 -12.665 1.00 0.00 O ATOM 1177 CB VAL A 95 1.084 -2.941 -9.736 1.00 0.00 C ATOM 1178 CG1 VAL A 95 2.480 -3.215 -10.347 1.00 0.00 C ATOM 1179 CG2 VAL A 95 1.210 -2.595 -8.238 1.00 0.00 C ATOM 0 H VAL A 95 -1.652 -2.572 -10.809 1.00 0.00 H new ATOM 0 HA VAL A 95 0.670 -0.868 -10.119 1.00 0.00 H new ATOM 0 HB VAL A 95 0.508 -3.860 -9.847 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.979 -3.999 -9.777 1.00 0.00 H new ATOM 0 HG12 VAL A 95 2.367 -3.535 -11.383 1.00 0.00 H new ATOM 0 HG13 VAL A 95 3.078 -2.304 -10.312 1.00 0.00 H new ATOM 0 HG21 VAL A 95 1.764 -3.383 -7.728 1.00 0.00 H new ATOM 0 HG22 VAL A 95 1.739 -1.649 -8.126 1.00 0.00 H new ATOM 0 HG23 VAL A 95 0.216 -2.508 -7.800 1.00 0.00 H new ATOM 1189 N TRP A 96 0.902 -0.709 -12.581 1.00 0.00 N ATOM 1190 CA TRP A 96 1.114 -0.522 -14.022 1.00 0.00 C ATOM 1191 C TRP A 96 2.630 -0.473 -14.295 1.00 0.00 C ATOM 1192 O TRP A 96 3.272 0.572 -14.131 1.00 0.00 O ATOM 1193 CB TRP A 96 0.417 0.790 -14.496 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.105 0.831 -14.342 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -1.869 0.334 -13.312 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.035 1.465 -15.234 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -3.198 0.592 -13.533 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.327 1.288 -14.699 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -1.898 2.156 -16.438 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -4.468 1.778 -15.325 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.029 2.648 -17.059 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.302 2.454 -16.505 1.00 0.00 C ATOM 0 H TRP A 96 1.080 0.135 -12.036 1.00 0.00 H new ATOM 0 HA TRP A 96 0.678 -1.352 -14.578 1.00 0.00 H new ATOM 0 HB2 TRP A 96 0.842 1.626 -13.940 1.00 0.00 H new ATOM 0 HB3 TRP A 96 0.661 0.949 -15.546 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -1.478 -0.186 -12.450 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -3.966 0.309 -12.924 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -0.923 2.304 -16.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -5.449 1.631 -14.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.931 3.191 -17.987 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -5.168 2.845 -17.018 1.00 0.00 H new