USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 27 GLN : amide:sc= -0.524 K(o=-0.52,f=-2) USER MOD Single : A 31 GLN : amide:sc= -0.692 K(o=-0.69,f=-0.00054) USER MOD Single : A 38 THR OG1 : rot 31:sc= 0.0235 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -98:sc= 0.341 USER MOD Single : A 47 SER OG : rot 180:sc= -0.307 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 -120:sc= -1.46 (180deg=-2.93!) USER MOD Single : A 54 SER OG : rot 9:sc= 0.221 USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0285) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -157:sc= -1.64 (180deg=-2.73) USER MOD Single : A 89 SER OG : rot 34:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -3.086 0.569 12.424 1.00 0.00 N ATOM 73 CA GLN A 25 -2.637 0.380 11.033 1.00 0.00 C ATOM 74 C GLN A 25 -3.815 -0.172 10.204 1.00 0.00 C ATOM 75 O GLN A 25 -4.733 -0.804 10.742 1.00 0.00 O ATOM 76 CB GLN A 25 -1.409 -0.583 10.945 1.00 0.00 C ATOM 77 CG GLN A 25 -0.240 -0.234 11.898 1.00 0.00 C ATOM 78 CD GLN A 25 0.962 -1.180 11.802 1.00 0.00 C ATOM 79 OE1 GLN A 25 1.251 -1.749 10.743 1.00 0.00 O ATOM 80 NE2 GLN A 25 1.685 -1.339 12.904 1.00 0.00 N ATOM 0 HA GLN A 25 -2.315 1.342 10.635 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.745 -1.597 11.161 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.037 -0.582 9.921 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.095 0.781 11.685 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.610 -0.239 12.923 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.420 -0.855 13.762 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.506 -1.945 12.893 1.00 0.00 H new ATOM 89 N LEU A 26 -3.771 0.079 8.896 1.00 0.00 N ATOM 90 CA LEU A 26 -4.810 -0.313 7.937 1.00 0.00 C ATOM 91 C LEU A 26 -4.300 -1.497 7.100 1.00 0.00 C ATOM 92 O LEU A 26 -3.215 -1.422 6.510 1.00 0.00 O ATOM 93 CB LEU A 26 -5.145 0.902 7.031 1.00 0.00 C ATOM 94 CG LEU A 26 -5.597 2.196 7.786 1.00 0.00 C ATOM 95 CD1 LEU A 26 -5.778 3.382 6.823 1.00 0.00 C ATOM 96 CD2 LEU A 26 -6.881 1.947 8.601 1.00 0.00 C ATOM 0 H LEU A 26 -2.993 0.573 8.460 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.716 -0.620 8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.267 1.140 6.431 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.935 0.611 6.339 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.801 2.458 8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.092 4.262 7.384 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.833 3.590 6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.537 3.135 6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.170 2.864 9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.683 1.638 7.931 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.699 1.162 9.335 1.00 0.00 H new ATOM 108 N GLN A 27 -5.087 -2.584 7.060 1.00 0.00 N ATOM 109 CA GLN A 27 -4.732 -3.800 6.306 1.00 0.00 C ATOM 110 C GLN A 27 -5.265 -3.635 4.876 1.00 0.00 C ATOM 111 O GLN A 27 -6.464 -3.780 4.622 1.00 0.00 O ATOM 112 CB GLN A 27 -5.303 -5.083 6.997 1.00 0.00 C ATOM 113 CG GLN A 27 -4.733 -5.372 8.413 1.00 0.00 C ATOM 114 CD GLN A 27 -5.173 -4.365 9.489 1.00 0.00 C ATOM 115 OE1 GLN A 27 -6.281 -3.836 9.450 1.00 0.00 O ATOM 116 NE2 GLN A 27 -4.300 -4.063 10.437 1.00 0.00 N ATOM 0 H GLN A 27 -5.982 -2.646 7.546 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.650 -3.928 6.282 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.386 -4.987 7.070 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.101 -5.943 6.358 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.042 -6.372 8.719 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.644 -5.377 8.360 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.385 -4.514 10.451 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.542 -3.379 11.154 1.00 0.00 H new ATOM 125 N LEU A 28 -4.353 -3.304 3.955 1.00 0.00 N ATOM 126 CA LEU A 28 -4.685 -2.917 2.575 1.00 0.00 C ATOM 127 C LEU A 28 -4.258 -4.034 1.610 1.00 0.00 C ATOM 128 O LEU A 28 -3.112 -4.501 1.674 1.00 0.00 O ATOM 129 CB LEU A 28 -3.965 -1.577 2.239 1.00 0.00 C ATOM 130 CG LEU A 28 -4.192 -0.408 3.266 1.00 0.00 C ATOM 131 CD1 LEU A 28 -3.381 0.851 2.891 1.00 0.00 C ATOM 132 CD2 LEU A 28 -5.695 -0.075 3.431 1.00 0.00 C ATOM 0 H LEU A 28 -3.351 -3.297 4.147 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.760 -2.772 2.470 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.895 -1.769 2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.298 -1.243 1.256 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.824 -0.759 4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.566 1.635 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.318 0.609 2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.686 1.199 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.811 0.737 4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.108 0.229 2.469 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.225 -0.956 3.792 1.00 0.00 H new ATOM 144 N ARG A 29 -5.184 -4.464 0.726 1.00 0.00 N ATOM 145 CA ARG A 29 -4.903 -5.499 -0.280 1.00 0.00 C ATOM 146 C ARG A 29 -4.335 -4.846 -1.537 1.00 0.00 C ATOM 147 O ARG A 29 -5.052 -4.195 -2.293 1.00 0.00 O ATOM 148 CB ARG A 29 -6.159 -6.366 -0.601 1.00 0.00 C ATOM 149 CG ARG A 29 -6.420 -7.468 0.448 1.00 0.00 C ATOM 150 CD ARG A 29 -7.487 -8.483 0.018 1.00 0.00 C ATOM 151 NE ARG A 29 -7.450 -9.690 0.869 1.00 0.00 N ATOM 152 CZ ARG A 29 -8.495 -10.466 1.169 1.00 0.00 C ATOM 153 NH1 ARG A 29 -9.727 -10.126 0.808 1.00 0.00 N ATOM 154 NH2 ARG A 29 -8.294 -11.571 1.859 1.00 0.00 N ATOM 0 H ARG A 29 -6.138 -4.104 0.693 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.161 -6.184 0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.033 -5.718 -0.664 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.033 -6.828 -1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.488 -7.996 0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.730 -7.002 1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.474 -8.024 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.327 -8.764 -1.023 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.547 -9.954 1.262 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.887 -9.260 0.293 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.513 -10.731 1.046 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.351 -11.823 2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.081 -12.174 2.096 1.00 0.00 H new ATOM 168 N VAL A 30 -3.027 -5.024 -1.716 1.00 0.00 N ATOM 169 CA VAL A 30 -2.263 -4.435 -2.809 1.00 0.00 C ATOM 170 C VAL A 30 -2.089 -5.517 -3.873 1.00 0.00 C ATOM 171 O VAL A 30 -1.418 -6.521 -3.628 1.00 0.00 O ATOM 172 CB VAL A 30 -0.851 -3.929 -2.320 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.293 -2.855 -3.262 1.00 0.00 C ATOM 174 CG2 VAL A 30 -0.895 -3.423 -0.862 1.00 0.00 C ATOM 0 H VAL A 30 -2.459 -5.595 -1.090 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.793 -3.569 -3.206 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.175 -4.784 -2.344 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.681 -2.524 -2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.187 -3.270 -4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.976 -2.006 -3.291 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.097 -3.084 -0.564 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.600 -2.595 -0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.214 -4.233 -0.205 1.00 0.00 H new ATOM 184 N GLN A 31 -2.688 -5.325 -5.050 1.00 0.00 N ATOM 185 CA GLN A 31 -2.793 -6.388 -6.065 1.00 0.00 C ATOM 186 C GLN A 31 -2.485 -5.794 -7.440 1.00 0.00 C ATOM 187 O GLN A 31 -2.847 -4.646 -7.713 1.00 0.00 O ATOM 188 CB GLN A 31 -4.205 -7.048 -6.047 1.00 0.00 C ATOM 189 CG GLN A 31 -4.620 -7.659 -4.685 1.00 0.00 C ATOM 190 CD GLN A 31 -5.995 -8.338 -4.674 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.219 -9.289 -3.920 1.00 0.00 O ATOM 192 NE2 GLN A 31 -6.931 -7.867 -5.491 1.00 0.00 N ATOM 0 H GLN A 31 -3.111 -4.440 -5.329 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.070 -7.172 -5.838 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.944 -6.300 -6.334 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.234 -7.831 -6.804 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.868 -8.389 -4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.614 -6.870 -3.933 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.723 -7.080 -6.105 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.858 -8.293 -5.504 1.00 0.00 H new ATOM 201 N GLY A 32 -1.850 -6.593 -8.307 1.00 0.00 N ATOM 202 CA GLY A 32 -1.379 -6.114 -9.605 1.00 0.00 C ATOM 203 C GLY A 32 -2.429 -6.187 -10.696 1.00 0.00 C ATOM 204 O GLY A 32 -3.550 -6.665 -10.467 1.00 0.00 O ATOM 0 H GLY A 32 -1.652 -7.577 -8.128 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.045 -5.082 -9.502 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.512 -6.701 -9.907 1.00 0.00 H new ATOM 302 N THR A 38 -0.660 -10.586 -6.125 1.00 0.00 N ATOM 303 CA THR A 38 -1.558 -10.637 -4.951 1.00 0.00 C ATOM 304 C THR A 38 -0.745 -10.433 -3.662 1.00 0.00 C ATOM 305 O THR A 38 0.088 -11.283 -3.330 1.00 0.00 O ATOM 306 CB THR A 38 -2.353 -11.994 -4.864 1.00 0.00 C ATOM 307 OG1 THR A 38 -3.154 -12.184 -6.043 1.00 0.00 O ATOM 308 CG2 THR A 38 -3.274 -12.051 -3.632 1.00 0.00 C ATOM 0 HA THR A 38 -2.287 -9.835 -5.066 1.00 0.00 H new ATOM 0 HB THR A 38 -1.609 -12.786 -4.779 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.715 -11.758 -6.809 1.00 0.00 H new ATOM 0 HG21 THR A 38 -3.801 -13.005 -3.615 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.676 -11.951 -2.726 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.998 -11.238 -3.681 1.00 0.00 H new ATOM 316 N LEU A 39 -0.962 -9.320 -2.952 1.00 0.00 N ATOM 317 CA LEU A 39 -0.414 -9.133 -1.593 1.00 0.00 C ATOM 318 C LEU A 39 -1.421 -8.375 -0.714 1.00 0.00 C ATOM 319 O LEU A 39 -2.285 -7.662 -1.223 1.00 0.00 O ATOM 320 CB LEU A 39 0.939 -8.358 -1.648 1.00 0.00 C ATOM 321 CG LEU A 39 1.836 -8.460 -0.369 1.00 0.00 C ATOM 322 CD1 LEU A 39 2.391 -9.894 -0.189 1.00 0.00 C ATOM 323 CD2 LEU A 39 2.980 -7.421 -0.387 1.00 0.00 C ATOM 0 H LEU A 39 -1.513 -8.532 -3.292 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.233 -10.115 -1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.511 -8.724 -2.500 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.726 -7.306 -1.836 1.00 0.00 H new ATOM 0 HG LEU A 39 1.203 -8.233 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.010 -9.935 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.562 -10.595 -0.090 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.992 -10.163 -1.058 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.580 -7.524 0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.610 -7.588 -1.261 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.559 -6.417 -0.430 1.00 0.00 H new ATOM 335 N GLU A 40 -1.346 -8.593 0.601 1.00 0.00 N ATOM 336 CA GLU A 40 -1.984 -7.726 1.598 1.00 0.00 C ATOM 337 C GLU A 40 -0.977 -7.436 2.714 1.00 0.00 C ATOM 338 O GLU A 40 -0.272 -8.339 3.187 1.00 0.00 O ATOM 339 CB GLU A 40 -3.303 -8.336 2.133 1.00 0.00 C ATOM 340 CG GLU A 40 -3.174 -9.706 2.814 1.00 0.00 C ATOM 341 CD GLU A 40 -4.544 -10.330 3.150 1.00 0.00 C ATOM 342 OE1 GLU A 40 -5.099 -10.044 4.229 1.00 0.00 O ATOM 343 OE2 GLU A 40 -5.090 -11.085 2.309 1.00 0.00 O ATOM 0 H GLU A 40 -0.839 -9.379 1.007 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.269 -6.784 1.130 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.743 -7.637 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.003 -8.428 1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.621 -10.382 2.162 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.592 -9.600 3.730 1.00 0.00 H new ATOM 350 N VAL A 41 -0.889 -6.165 3.098 1.00 0.00 N ATOM 351 CA VAL A 41 0.100 -5.675 4.068 1.00 0.00 C ATOM 352 C VAL A 41 -0.542 -4.604 4.972 1.00 0.00 C ATOM 353 O VAL A 41 -1.495 -3.926 4.568 1.00 0.00 O ATOM 354 CB VAL A 41 1.373 -5.118 3.305 1.00 0.00 C ATOM 355 CG1 VAL A 41 0.974 -4.082 2.237 1.00 0.00 C ATOM 356 CG2 VAL A 41 2.454 -4.556 4.271 1.00 0.00 C ATOM 0 H VAL A 41 -1.507 -5.435 2.744 1.00 0.00 H new ATOM 0 HA VAL A 41 0.430 -6.495 4.706 1.00 0.00 H new ATOM 0 HB VAL A 41 1.829 -5.967 2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.868 -3.718 1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.309 -4.547 1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.462 -3.246 2.714 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.302 -4.189 3.694 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.031 -3.738 4.854 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.788 -5.347 4.943 1.00 0.00 H new ATOM 366 N SER A 42 0.005 -4.461 6.189 1.00 0.00 N ATOM 367 CA SER A 42 -0.479 -3.491 7.171 1.00 0.00 C ATOM 368 C SER A 42 0.343 -2.201 7.014 1.00 0.00 C ATOM 369 O SER A 42 1.534 -2.161 7.351 1.00 0.00 O ATOM 370 CB SER A 42 -0.349 -4.070 8.599 1.00 0.00 C ATOM 371 OG SER A 42 -1.010 -5.323 8.697 1.00 0.00 O ATOM 0 H SER A 42 0.795 -5.017 6.516 1.00 0.00 H new ATOM 0 HA SER A 42 -1.533 -3.270 7.004 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.704 -4.188 8.854 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.775 -3.372 9.320 1.00 0.00 H new ATOM 0 HG SER A 42 -0.914 -5.673 9.607 1.00 0.00 H new ATOM 377 N LEU A 43 -0.299 -1.172 6.455 1.00 0.00 N ATOM 378 CA LEU A 43 0.276 0.168 6.329 1.00 0.00 C ATOM 379 C LEU A 43 -0.184 1.014 7.508 1.00 0.00 C ATOM 380 O LEU A 43 -1.380 1.113 7.755 1.00 0.00 O ATOM 381 CB LEU A 43 -0.138 0.833 4.990 1.00 0.00 C ATOM 382 CG LEU A 43 0.380 2.295 4.761 1.00 0.00 C ATOM 383 CD1 LEU A 43 1.899 2.394 4.985 1.00 0.00 C ATOM 384 CD2 LEU A 43 0.004 2.819 3.361 1.00 0.00 C ATOM 0 H LEU A 43 -1.242 -1.247 6.074 1.00 0.00 H new ATOM 0 HA LEU A 43 1.363 0.090 6.332 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.220 0.209 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.226 0.841 4.932 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.114 2.927 5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.225 3.421 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.136 2.100 6.007 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.413 1.732 4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.380 3.835 3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.446 2.175 2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.080 2.818 3.251 1.00 0.00 H new ATOM 396 N SER A 44 0.764 1.662 8.200 1.00 0.00 N ATOM 397 CA SER A 44 0.452 2.487 9.366 1.00 0.00 C ATOM 398 C SER A 44 -0.232 3.775 8.889 1.00 0.00 C ATOM 399 O SER A 44 0.155 4.332 7.854 1.00 0.00 O ATOM 400 CB SER A 44 1.737 2.798 10.159 1.00 0.00 C ATOM 401 OG SER A 44 1.452 3.506 11.352 1.00 0.00 O ATOM 0 H SER A 44 1.757 1.627 7.967 1.00 0.00 H new ATOM 0 HA SER A 44 -0.223 1.951 10.033 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.251 1.868 10.401 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.415 3.385 9.539 1.00 0.00 H new ATOM 0 HG SER A 44 1.593 4.465 11.205 1.00 0.00 H new ATOM 407 N ARG A 45 -1.237 4.238 9.649 1.00 0.00 N ATOM 408 CA ARG A 45 -2.111 5.358 9.240 1.00 0.00 C ATOM 409 C ARG A 45 -1.323 6.678 9.061 1.00 0.00 C ATOM 410 O ARG A 45 -1.687 7.522 8.234 1.00 0.00 O ATOM 411 CB ARG A 45 -3.256 5.527 10.265 1.00 0.00 C ATOM 412 CG ARG A 45 -2.792 5.909 11.691 1.00 0.00 C ATOM 413 CD ARG A 45 -3.961 6.032 12.676 1.00 0.00 C ATOM 414 NE ARG A 45 -4.970 7.011 12.226 1.00 0.00 N ATOM 415 CZ ARG A 45 -6.283 6.958 12.507 1.00 0.00 C ATOM 416 NH1 ARG A 45 -6.787 5.965 13.234 1.00 0.00 N ATOM 417 NH2 ARG A 45 -7.084 7.905 12.059 1.00 0.00 N ATOM 0 H ARG A 45 -1.469 3.850 10.563 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.536 5.116 8.266 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.941 6.294 9.902 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.819 4.595 10.318 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.092 5.157 12.055 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.252 6.855 11.653 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.433 5.057 12.800 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.580 6.329 13.653 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.644 7.791 11.655 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.175 5.230 13.587 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -7.786 5.939 13.439 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.706 8.672 11.503 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.082 7.871 12.269 1.00 0.00 H new ATOM 431 N ASP A 46 -0.218 6.810 9.815 1.00 0.00 N ATOM 432 CA ASP A 46 0.652 8.005 9.801 1.00 0.00 C ATOM 433 C ASP A 46 1.785 7.867 8.767 1.00 0.00 C ATOM 434 O ASP A 46 2.407 8.860 8.396 1.00 0.00 O ATOM 435 CB ASP A 46 1.254 8.241 11.214 1.00 0.00 C ATOM 436 CG ASP A 46 2.065 7.035 11.738 1.00 0.00 C ATOM 437 OD1 ASP A 46 3.288 6.944 11.469 1.00 0.00 O ATOM 438 OD2 ASP A 46 1.473 6.163 12.397 1.00 0.00 O ATOM 0 H ASP A 46 0.102 6.085 10.458 1.00 0.00 H new ATOM 0 HA ASP A 46 0.039 8.861 9.517 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.899 9.119 11.185 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.447 8.460 11.914 1.00 0.00 H new ATOM 443 N SER A 47 2.056 6.628 8.331 1.00 0.00 N ATOM 444 CA SER A 47 3.176 6.310 7.436 1.00 0.00 C ATOM 445 C SER A 47 2.683 6.317 5.974 1.00 0.00 C ATOM 446 O SER A 47 1.671 5.678 5.675 1.00 0.00 O ATOM 447 CB SER A 47 3.774 4.942 7.820 1.00 0.00 C ATOM 448 OG SER A 47 4.184 4.928 9.186 1.00 0.00 O ATOM 0 H SER A 47 1.500 5.814 8.592 1.00 0.00 H new ATOM 0 HA SER A 47 3.959 7.062 7.536 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.036 4.158 7.650 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.627 4.721 7.178 1.00 0.00 H new ATOM 0 HG SER A 47 4.558 4.049 9.406 1.00 0.00 H new ATOM 454 N PRO A 48 3.379 7.055 5.042 1.00 0.00 N ATOM 455 CA PRO A 48 2.925 7.204 3.648 1.00 0.00 C ATOM 456 C PRO A 48 2.969 5.905 2.830 1.00 0.00 C ATOM 457 O PRO A 48 3.676 4.955 3.172 1.00 0.00 O ATOM 458 CB PRO A 48 3.852 8.290 3.035 1.00 0.00 C ATOM 459 CG PRO A 48 4.960 8.534 4.018 1.00 0.00 C ATOM 460 CD PRO A 48 4.635 7.794 5.305 1.00 0.00 C ATOM 0 HA PRO A 48 1.872 7.484 3.627 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.253 7.958 2.078 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.296 9.208 2.846 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.910 8.187 3.611 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.066 9.601 4.211 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.440 7.111 5.577 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.512 8.490 6.135 1.00 0.00 H new ATOM 468 N LEU A 49 2.222 5.933 1.716 1.00 0.00 N ATOM 469 CA LEU A 49 2.062 4.824 0.770 1.00 0.00 C ATOM 470 C LEU A 49 3.408 4.285 0.277 1.00 0.00 C ATOM 471 O LEU A 49 3.513 3.106 -0.003 1.00 0.00 O ATOM 472 CB LEU A 49 1.151 5.282 -0.422 1.00 0.00 C ATOM 473 CG LEU A 49 -0.395 5.165 -0.199 1.00 0.00 C ATOM 474 CD1 LEU A 49 -0.858 3.696 -0.288 1.00 0.00 C ATOM 475 CD2 LEU A 49 -0.829 5.790 1.138 1.00 0.00 C ATOM 0 H LEU A 49 1.694 6.761 1.441 1.00 0.00 H new ATOM 0 HA LEU A 49 1.578 3.997 1.289 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.386 6.321 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.415 4.693 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.878 5.728 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.935 3.644 -0.129 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.617 3.297 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.350 3.107 0.476 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -1.908 5.688 1.254 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.326 5.279 1.959 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.561 6.847 1.150 1.00 0.00 H new ATOM 487 N LYS A 50 4.431 5.157 0.204 1.00 0.00 N ATOM 488 CA LYS A 50 5.783 4.802 -0.263 1.00 0.00 C ATOM 489 C LYS A 50 6.432 3.648 0.542 1.00 0.00 C ATOM 490 O LYS A 50 7.116 2.805 -0.046 1.00 0.00 O ATOM 491 CB LYS A 50 6.675 6.083 -0.282 1.00 0.00 C ATOM 492 CG LYS A 50 6.911 6.801 1.085 1.00 0.00 C ATOM 493 CD LYS A 50 8.160 6.303 1.855 1.00 0.00 C ATOM 494 CE LYS A 50 8.378 7.052 3.182 1.00 0.00 C ATOM 495 NZ LYS A 50 9.597 6.590 3.888 1.00 0.00 N ATOM 0 H LYS A 50 4.341 6.137 0.470 1.00 0.00 H new ATOM 0 HA LYS A 50 5.693 4.412 -1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.647 5.813 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.224 6.800 -0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.010 7.872 0.908 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.031 6.662 1.713 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.056 5.237 2.057 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.042 6.423 1.226 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.456 8.121 2.986 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.510 6.909 3.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.706 7.120 4.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.512 5.575 4.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.429 6.750 3.285 1.00 0.00 H new ATOM 509 N THR A 51 6.222 3.613 1.881 1.00 0.00 N ATOM 510 CA THR A 51 6.783 2.541 2.733 1.00 0.00 C ATOM 511 C THR A 51 6.086 1.183 2.445 1.00 0.00 C ATOM 512 O THR A 51 6.691 0.116 2.594 1.00 0.00 O ATOM 513 CB THR A 51 6.739 2.902 4.264 1.00 0.00 C ATOM 514 OG1 THR A 51 7.586 2.012 5.007 1.00 0.00 O ATOM 515 CG2 THR A 51 5.330 2.844 4.863 1.00 0.00 C ATOM 0 H THR A 51 5.674 4.308 2.388 1.00 0.00 H new ATOM 0 HA THR A 51 7.837 2.443 2.472 1.00 0.00 H new ATOM 0 HB THR A 51 7.089 3.931 4.339 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.552 2.246 5.958 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.373 3.104 5.921 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.684 3.550 4.342 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.929 1.836 4.753 1.00 0.00 H new ATOM 523 N LEU A 52 4.808 1.254 2.013 1.00 0.00 N ATOM 524 CA LEU A 52 4.031 0.095 1.529 1.00 0.00 C ATOM 525 C LEU A 52 4.507 -0.317 0.124 1.00 0.00 C ATOM 526 O LEU A 52 4.574 -1.502 -0.185 1.00 0.00 O ATOM 527 CB LEU A 52 2.502 0.445 1.562 1.00 0.00 C ATOM 528 CG LEU A 52 1.496 -0.545 0.850 1.00 0.00 C ATOM 529 CD1 LEU A 52 0.143 -0.604 1.590 1.00 0.00 C ATOM 530 CD2 LEU A 52 1.259 -0.165 -0.640 1.00 0.00 C ATOM 0 H LEU A 52 4.282 2.128 1.991 1.00 0.00 H new ATOM 0 HA LEU A 52 4.192 -0.763 2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.202 0.531 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.376 1.430 1.112 1.00 0.00 H new ATOM 0 HG LEU A 52 1.961 -1.530 0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.524 -1.294 1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.302 -0.949 2.612 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.305 0.389 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.562 -0.872 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.843 0.841 -0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.206 -0.197 -1.179 1.00 0.00 H new ATOM 542 N MET A 53 4.813 0.691 -0.716 1.00 0.00 N ATOM 543 CA MET A 53 5.289 0.496 -2.104 1.00 0.00 C ATOM 544 C MET A 53 6.601 -0.291 -2.134 1.00 0.00 C ATOM 545 O MET A 53 6.781 -1.198 -2.959 1.00 0.00 O ATOM 546 CB MET A 53 5.476 1.858 -2.825 1.00 0.00 C ATOM 547 CG MET A 53 4.185 2.648 -3.038 1.00 0.00 C ATOM 548 SD MET A 53 4.465 4.207 -3.897 1.00 0.00 S ATOM 549 CE MET A 53 2.786 4.801 -4.077 1.00 0.00 C ATOM 0 H MET A 53 4.737 1.673 -0.450 1.00 0.00 H new ATOM 0 HA MET A 53 4.527 -0.079 -2.631 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.169 2.469 -2.246 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.942 1.680 -3.794 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.482 2.042 -3.610 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.721 2.847 -2.072 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.554 4.922 -5.135 1.00 0.00 H new ATOM 0 HE2 MET A 53 2.096 4.082 -3.635 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.683 5.761 -3.571 1.00 0.00 H new ATOM 559 N SER A 54 7.492 0.068 -1.204 1.00 0.00 N ATOM 560 CA SER A 54 8.793 -0.572 -1.044 1.00 0.00 C ATOM 561 C SER A 54 8.625 -1.986 -0.467 1.00 0.00 C ATOM 562 O SER A 54 9.323 -2.902 -0.882 1.00 0.00 O ATOM 563 CB SER A 54 9.695 0.301 -0.149 1.00 0.00 C ATOM 564 OG SER A 54 9.038 0.664 1.056 1.00 0.00 O ATOM 0 H SER A 54 7.324 0.820 -0.536 1.00 0.00 H new ATOM 0 HA SER A 54 9.272 -0.669 -2.018 1.00 0.00 H new ATOM 0 HB2 SER A 54 10.612 -0.241 0.084 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.986 1.201 -0.691 1.00 0.00 H new ATOM 0 HG SER A 54 8.194 0.171 1.130 1.00 0.00 H new ATOM 570 N HIS A 55 7.657 -2.154 0.459 1.00 0.00 N ATOM 571 CA HIS A 55 7.395 -3.447 1.130 1.00 0.00 C ATOM 572 C HIS A 55 6.895 -4.497 0.105 1.00 0.00 C ATOM 573 O HIS A 55 7.374 -5.635 0.074 1.00 0.00 O ATOM 574 CB HIS A 55 6.350 -3.239 2.267 1.00 0.00 C ATOM 575 CG HIS A 55 6.229 -4.388 3.243 1.00 0.00 C ATOM 576 ND1 HIS A 55 6.663 -4.309 4.551 1.00 0.00 N ATOM 577 CD2 HIS A 55 5.707 -5.636 3.106 1.00 0.00 C ATOM 578 CE1 HIS A 55 6.416 -5.446 5.168 1.00 0.00 C ATOM 579 NE2 HIS A 55 5.836 -6.265 4.316 1.00 0.00 N ATOM 0 H HIS A 55 7.038 -1.402 0.762 1.00 0.00 H new ATOM 0 HA HIS A 55 8.321 -3.821 1.567 1.00 0.00 H new ATOM 0 HB2 HIS A 55 6.613 -2.338 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 55 5.374 -3.062 1.815 1.00 0.00 H new ATOM 0 HD2 HIS A 55 5.272 -6.054 2.210 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.650 -5.669 6.199 1.00 0.00 H new ATOM 0 HE2 HIS A 55 5.531 -7.216 4.524 1.00 0.00 H new ATOM 588 N TYR A 56 5.904 -4.070 -0.691 1.00 0.00 N ATOM 589 CA TYR A 56 5.267 -4.855 -1.764 1.00 0.00 C ATOM 590 C TYR A 56 6.298 -5.432 -2.756 1.00 0.00 C ATOM 591 O TYR A 56 6.350 -6.654 -2.978 1.00 0.00 O ATOM 592 CB TYR A 56 4.249 -3.937 -2.498 1.00 0.00 C ATOM 593 CG TYR A 56 3.457 -4.598 -3.639 1.00 0.00 C ATOM 594 CD1 TYR A 56 2.340 -5.386 -3.371 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.811 -4.416 -4.979 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.612 -5.967 -4.387 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.080 -4.996 -5.995 1.00 0.00 C ATOM 598 CZ TYR A 56 1.978 -5.766 -5.691 1.00 0.00 C ATOM 599 OH TYR A 56 1.239 -6.339 -6.701 1.00 0.00 O ATOM 0 H TYR A 56 5.508 -3.134 -0.604 1.00 0.00 H new ATOM 0 HA TYR A 56 4.758 -5.711 -1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.541 -3.552 -1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.787 -3.080 -2.903 1.00 0.00 H new ATOM 0 HD1 TYR A 56 2.038 -5.545 -2.346 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.672 -3.811 -5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.754 -6.580 -4.155 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.370 -4.847 -7.025 1.00 0.00 H new ATOM 0 HH TYR A 56 1.629 -6.100 -7.568 1.00 0.00 H new ATOM 609 N GLU A 57 7.090 -4.519 -3.357 1.00 0.00 N ATOM 610 CA GLU A 57 8.113 -4.887 -4.351 1.00 0.00 C ATOM 611 C GLU A 57 9.159 -5.851 -3.733 1.00 0.00 C ATOM 612 O GLU A 57 9.519 -6.836 -4.359 1.00 0.00 O ATOM 613 CB GLU A 57 8.775 -3.633 -4.997 1.00 0.00 C ATOM 614 CG GLU A 57 9.622 -2.784 -4.048 1.00 0.00 C ATOM 615 CD GLU A 57 10.186 -1.519 -4.704 1.00 0.00 C ATOM 616 OE1 GLU A 57 9.474 -0.497 -4.732 1.00 0.00 O ATOM 617 OE2 GLU A 57 11.349 -1.536 -5.171 1.00 0.00 O ATOM 0 H GLU A 57 7.038 -3.518 -3.168 1.00 0.00 H new ATOM 0 HA GLU A 57 7.615 -5.420 -5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.403 -3.960 -5.826 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.991 -3.005 -5.420 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.016 -2.499 -3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.447 -3.388 -3.671 1.00 0.00 H new ATOM 624 N GLU A 58 9.584 -5.597 -2.471 1.00 0.00 N ATOM 625 CA GLU A 58 10.562 -6.462 -1.762 1.00 0.00 C ATOM 626 C GLU A 58 10.036 -7.896 -1.565 1.00 0.00 C ATOM 627 O GLU A 58 10.807 -8.856 -1.699 1.00 0.00 O ATOM 628 CB GLU A 58 10.981 -5.856 -0.393 1.00 0.00 C ATOM 629 CG GLU A 58 11.844 -4.589 -0.502 1.00 0.00 C ATOM 630 CD GLU A 58 12.172 -3.962 0.863 1.00 0.00 C ATOM 631 OE1 GLU A 58 11.255 -3.406 1.504 1.00 0.00 O ATOM 632 OE2 GLU A 58 13.333 -4.035 1.312 1.00 0.00 O ATOM 0 H GLU A 58 9.265 -4.799 -1.922 1.00 0.00 H new ATOM 0 HA GLU A 58 11.443 -6.511 -2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.083 -5.622 0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.531 -6.609 0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.774 -4.833 -1.015 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.324 -3.854 -1.117 1.00 0.00 H new ATOM 639 N ALA A 59 8.735 -8.036 -1.223 1.00 0.00 N ATOM 640 CA ALA A 59 8.083 -9.347 -0.994 1.00 0.00 C ATOM 641 C ALA A 59 8.197 -10.284 -2.209 1.00 0.00 C ATOM 642 O ALA A 59 8.463 -11.484 -2.065 1.00 0.00 O ATOM 643 CB ALA A 59 6.601 -9.128 -0.618 1.00 0.00 C ATOM 0 H ALA A 59 8.106 -7.243 -1.098 1.00 0.00 H new ATOM 0 HA ALA A 59 8.605 -9.837 -0.172 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.122 -10.093 -0.450 1.00 0.00 H new ATOM 0 HB2 ALA A 59 6.541 -8.529 0.291 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.093 -8.607 -1.430 1.00 0.00 H new ATOM 756 N LEU A 67 7.130 -0.528 -9.578 1.00 0.00 N ATOM 757 CA LEU A 67 5.863 -0.555 -10.336 1.00 0.00 C ATOM 758 C LEU A 67 4.918 0.546 -9.806 1.00 0.00 C ATOM 759 O LEU A 67 5.101 1.033 -8.689 1.00 0.00 O ATOM 760 CB LEU A 67 5.207 -2.002 -10.314 1.00 0.00 C ATOM 761 CG LEU A 67 5.393 -2.929 -9.040 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.829 -3.461 -8.874 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.931 -2.237 -7.756 1.00 0.00 C ATOM 0 HA LEU A 67 6.064 -0.338 -11.385 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.136 -1.877 -10.472 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.594 -2.548 -11.174 1.00 0.00 H new ATOM 0 HG LEU A 67 4.752 -3.792 -9.220 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.884 -4.087 -7.984 1.00 0.00 H new ATOM 0 HD12 LEU A 67 7.102 -4.050 -9.749 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.518 -2.623 -8.771 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.076 -2.907 -6.909 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.513 -1.328 -7.603 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.875 -1.982 -7.840 1.00 0.00 H new ATOM 775 N SER A 68 3.931 0.944 -10.626 1.00 0.00 N ATOM 776 CA SER A 68 2.977 2.022 -10.289 1.00 0.00 C ATOM 777 C SER A 68 1.876 1.529 -9.330 1.00 0.00 C ATOM 778 O SER A 68 1.580 0.336 -9.278 1.00 0.00 O ATOM 779 CB SER A 68 2.356 2.588 -11.584 1.00 0.00 C ATOM 780 OG SER A 68 3.364 3.084 -12.457 1.00 0.00 O ATOM 0 H SER A 68 3.769 0.529 -11.543 1.00 0.00 H new ATOM 0 HA SER A 68 3.523 2.812 -9.774 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.784 1.809 -12.088 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.657 3.388 -11.338 1.00 0.00 H new ATOM 0 HG SER A 68 2.947 3.436 -13.271 1.00 0.00 H new ATOM 786 N PHE A 69 1.283 2.472 -8.565 1.00 0.00 N ATOM 787 CA PHE A 69 0.226 2.189 -7.565 1.00 0.00 C ATOM 788 C PHE A 69 -0.943 3.166 -7.761 1.00 0.00 C ATOM 789 O PHE A 69 -0.732 4.384 -7.875 1.00 0.00 O ATOM 790 CB PHE A 69 0.757 2.318 -6.108 1.00 0.00 C ATOM 791 CG PHE A 69 1.745 1.229 -5.678 1.00 0.00 C ATOM 792 CD1 PHE A 69 3.055 1.232 -6.139 1.00 0.00 C ATOM 793 CD2 PHE A 69 1.366 0.214 -4.800 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.951 0.263 -5.745 1.00 0.00 C ATOM 795 CE2 PHE A 69 2.269 -0.759 -4.407 1.00 0.00 C ATOM 796 CZ PHE A 69 3.557 -0.733 -4.881 1.00 0.00 C ATOM 0 H PHE A 69 1.526 3.461 -8.624 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.105 1.162 -7.716 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.240 3.289 -5.998 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.093 2.306 -5.426 1.00 0.00 H new ATOM 0 HD1 PHE A 69 3.377 2.008 -6.818 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.355 0.187 -4.422 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.965 0.285 -6.115 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.960 -1.539 -3.727 1.00 0.00 H new ATOM 0 HZ PHE A 69 4.261 -1.494 -4.576 1.00 0.00 H new ATOM 806 N PHE A 70 -2.164 2.614 -7.814 1.00 0.00 N ATOM 807 CA PHE A 70 -3.416 3.379 -7.970 1.00 0.00 C ATOM 808 C PHE A 70 -4.437 2.983 -6.885 1.00 0.00 C ATOM 809 O PHE A 70 -4.478 1.837 -6.438 1.00 0.00 O ATOM 810 CB PHE A 70 -4.019 3.146 -9.381 1.00 0.00 C ATOM 811 CG PHE A 70 -3.195 3.730 -10.533 1.00 0.00 C ATOM 812 CD1 PHE A 70 -2.100 3.040 -11.059 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.519 4.968 -11.090 1.00 0.00 C ATOM 814 CE1 PHE A 70 -1.364 3.564 -12.102 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.779 5.491 -12.135 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.702 4.788 -12.639 1.00 0.00 C ATOM 0 H PHE A 70 -2.315 1.607 -7.749 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.185 4.438 -7.856 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.132 2.074 -9.540 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.018 3.580 -9.410 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.825 2.082 -10.643 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.358 5.525 -10.700 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -0.523 3.015 -12.498 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -3.043 6.449 -12.557 1.00 0.00 H new ATOM 0 HZ PHE A 70 -1.124 5.198 -13.454 1.00 0.00 H new ATOM 826 N PHE A 71 -5.234 3.967 -6.471 1.00 0.00 N ATOM 827 CA PHE A 71 -6.362 3.795 -5.539 1.00 0.00 C ATOM 828 C PHE A 71 -7.503 4.724 -5.976 1.00 0.00 C ATOM 829 O PHE A 71 -7.317 5.938 -6.011 1.00 0.00 O ATOM 830 CB PHE A 71 -5.897 4.080 -4.076 1.00 0.00 C ATOM 831 CG PHE A 71 -7.005 4.475 -3.096 1.00 0.00 C ATOM 832 CD1 PHE A 71 -7.920 3.535 -2.629 1.00 0.00 C ATOM 833 CD2 PHE A 71 -7.143 5.802 -2.669 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.928 3.906 -1.763 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.153 6.165 -1.808 1.00 0.00 C ATOM 836 CZ PHE A 71 -9.046 5.220 -1.355 1.00 0.00 C ATOM 0 H PHE A 71 -5.115 4.932 -6.779 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.726 2.768 -5.561 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.397 3.190 -3.693 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.155 4.878 -4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.840 2.506 -2.948 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -6.448 6.550 -3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.627 3.166 -1.403 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -8.245 7.192 -1.487 1.00 0.00 H new ATOM 0 HZ PHE A 71 -9.839 5.507 -0.680 1.00 0.00 H new ATOM 846 N ASP A 72 -8.675 4.130 -6.301 1.00 0.00 N ATOM 847 CA ASP A 72 -9.886 4.860 -6.758 1.00 0.00 C ATOM 848 C ASP A 72 -9.580 5.713 -8.025 1.00 0.00 C ATOM 849 O ASP A 72 -10.144 6.789 -8.240 1.00 0.00 O ATOM 850 CB ASP A 72 -10.465 5.709 -5.579 1.00 0.00 C ATOM 851 CG ASP A 72 -11.884 6.264 -5.836 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.844 5.464 -5.837 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.048 7.494 -6.017 1.00 0.00 O ATOM 0 H ASP A 72 -8.810 3.120 -6.254 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.652 4.144 -7.054 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -10.485 5.095 -4.679 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.791 6.543 -5.381 1.00 0.00 H new ATOM 858 N GLY A 73 -8.655 5.197 -8.862 1.00 0.00 N ATOM 859 CA GLY A 73 -8.197 5.885 -10.080 1.00 0.00 C ATOM 860 C GLY A 73 -7.086 6.903 -9.828 1.00 0.00 C ATOM 861 O GLY A 73 -6.399 7.323 -10.769 1.00 0.00 O ATOM 0 H GLY A 73 -8.208 4.293 -8.710 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -7.842 5.142 -10.795 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.045 6.392 -10.541 1.00 0.00 H new ATOM 865 N THR A 74 -6.925 7.305 -8.554 1.00 0.00 N ATOM 866 CA THR A 74 -5.934 8.298 -8.129 1.00 0.00 C ATOM 867 C THR A 74 -4.521 7.698 -8.161 1.00 0.00 C ATOM 868 O THR A 74 -4.268 6.650 -7.547 1.00 0.00 O ATOM 869 CB THR A 74 -6.271 8.824 -6.692 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.606 9.355 -6.694 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.290 9.908 -6.196 1.00 0.00 C ATOM 0 H THR A 74 -7.489 6.942 -7.785 1.00 0.00 H new ATOM 0 HA THR A 74 -5.967 9.137 -8.824 1.00 0.00 H new ATOM 0 HB THR A 74 -6.181 7.980 -6.008 1.00 0.00 H new ATOM 0 HG1 THR A 74 -7.828 9.686 -5.799 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.579 10.230 -5.195 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.280 9.499 -6.168 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.318 10.761 -6.874 1.00 0.00 H new ATOM 879 N LYS A 75 -3.623 8.356 -8.912 1.00 0.00 N ATOM 880 CA LYS A 75 -2.209 7.983 -8.949 1.00 0.00 C ATOM 881 C LYS A 75 -1.565 8.342 -7.601 1.00 0.00 C ATOM 882 O LYS A 75 -1.501 9.519 -7.222 1.00 0.00 O ATOM 883 CB LYS A 75 -1.449 8.664 -10.121 1.00 0.00 C ATOM 884 CG LYS A 75 0.060 8.300 -10.203 1.00 0.00 C ATOM 885 CD LYS A 75 0.309 6.773 -10.305 1.00 0.00 C ATOM 886 CE LYS A 75 1.800 6.409 -10.335 1.00 0.00 C ATOM 887 NZ LYS A 75 2.494 6.974 -11.521 1.00 0.00 N ATOM 0 H LYS A 75 -3.858 9.153 -9.503 1.00 0.00 H new ATOM 0 HA LYS A 75 -2.141 6.909 -9.121 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.929 8.387 -11.060 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.545 9.745 -10.021 1.00 0.00 H new ATOM 0 HG2 LYS A 75 0.501 8.793 -11.069 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.570 8.688 -9.321 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -0.164 6.276 -9.458 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.171 6.392 -11.206 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.280 6.775 -9.427 1.00 0.00 H new ATOM 0 HE3 LYS A 75 1.907 5.324 -10.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 3.481 6.646 -11.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 2.013 6.659 -12.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 2.475 8.013 -11.472 1.00 0.00 H new ATOM 901 N LEU A 76 -1.142 7.305 -6.871 1.00 0.00 N ATOM 902 CA LEU A 76 -0.447 7.457 -5.596 1.00 0.00 C ATOM 903 C LEU A 76 1.032 7.760 -5.888 1.00 0.00 C ATOM 904 O LEU A 76 1.723 6.917 -6.457 1.00 0.00 O ATOM 905 CB LEU A 76 -0.603 6.163 -4.747 1.00 0.00 C ATOM 906 CG LEU A 76 -2.052 5.595 -4.653 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.100 4.322 -3.780 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.043 6.675 -4.153 1.00 0.00 C ATOM 0 H LEU A 76 -1.274 6.334 -7.152 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.875 8.278 -5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 76 0.044 5.393 -5.167 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.244 6.365 -3.738 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.365 5.307 -5.657 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.124 3.951 -3.734 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.456 3.558 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -1.754 4.558 -2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.046 6.251 -4.097 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -2.739 7.018 -3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -3.043 7.517 -4.845 1.00 0.00 H new ATOM 920 N SER A 77 1.484 8.978 -5.556 1.00 0.00 N ATOM 921 CA SER A 77 2.881 9.416 -5.764 1.00 0.00 C ATOM 922 C SER A 77 3.818 8.802 -4.698 1.00 0.00 C ATOM 923 O SER A 77 5.032 8.700 -4.906 1.00 0.00 O ATOM 924 CB SER A 77 2.955 10.964 -5.729 1.00 0.00 C ATOM 925 OG SER A 77 4.255 11.445 -6.042 1.00 0.00 O ATOM 0 H SER A 77 0.892 9.693 -5.134 1.00 0.00 H new ATOM 0 HA SER A 77 3.215 9.066 -6.741 1.00 0.00 H new ATOM 0 HB2 SER A 77 2.236 11.377 -6.437 1.00 0.00 H new ATOM 0 HB3 SER A 77 2.667 11.318 -4.739 1.00 0.00 H new ATOM 0 HG SER A 77 4.258 12.424 -6.010 1.00 0.00 H new ATOM 931 N GLY A 78 3.231 8.394 -3.559 1.00 0.00 N ATOM 932 CA GLY A 78 3.973 7.808 -2.443 1.00 0.00 C ATOM 933 C GLY A 78 3.925 8.674 -1.194 1.00 0.00 C ATOM 934 O GLY A 78 3.920 8.156 -0.081 1.00 0.00 O ATOM 0 H GLY A 78 2.227 8.464 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.563 6.824 -2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 78 5.012 7.660 -2.739 1.00 0.00 H new ATOM 938 N ARG A 79 3.856 10.003 -1.396 1.00 0.00 N ATOM 939 CA ARG A 79 3.963 11.017 -0.314 1.00 0.00 C ATOM 940 C ARG A 79 2.588 11.395 0.257 1.00 0.00 C ATOM 941 O ARG A 79 2.477 12.339 1.042 1.00 0.00 O ATOM 942 CB ARG A 79 4.719 12.264 -0.859 1.00 0.00 C ATOM 943 CG ARG A 79 6.139 11.942 -1.375 1.00 0.00 C ATOM 944 CD ARG A 79 6.849 13.142 -2.024 1.00 0.00 C ATOM 945 NE ARG A 79 7.080 14.254 -1.083 1.00 0.00 N ATOM 946 CZ ARG A 79 8.115 15.113 -1.137 1.00 0.00 C ATOM 947 NH1 ARG A 79 9.067 14.983 -2.059 1.00 0.00 N ATOM 948 NH2 ARG A 79 8.194 16.090 -0.251 1.00 0.00 N ATOM 0 H ARG A 79 3.723 10.413 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 79 4.528 10.589 0.514 1.00 0.00 H new ATOM 0 HB2 ARG A 79 4.138 12.707 -1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.788 13.012 -0.069 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.744 11.579 -0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.077 11.132 -2.102 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.805 12.814 -2.432 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.251 13.501 -2.862 1.00 0.00 H new ATOM 0 HE ARG A 79 6.402 14.382 -0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 79 9.019 14.224 -2.738 1.00 0.00 H new ATOM 0 HH12 ARG A 79 9.844 15.643 -2.086 1.00 0.00 H new ATOM 0 HH21 ARG A 79 7.475 16.188 0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 79 8.974 16.746 -0.283 1.00 0.00 H new ATOM 962 N GLU A 80 1.554 10.645 -0.132 1.00 0.00 N ATOM 963 CA GLU A 80 0.250 10.682 0.521 1.00 0.00 C ATOM 964 C GLU A 80 0.220 9.574 1.571 1.00 0.00 C ATOM 965 O GLU A 80 0.860 8.534 1.421 1.00 0.00 O ATOM 966 CB GLU A 80 -0.935 10.515 -0.486 1.00 0.00 C ATOM 967 CG GLU A 80 -0.745 9.431 -1.577 1.00 0.00 C ATOM 968 CD GLU A 80 -0.124 9.989 -2.866 1.00 0.00 C ATOM 969 OE1 GLU A 80 1.098 10.223 -2.900 1.00 0.00 O ATOM 970 OE2 GLU A 80 -0.861 10.218 -3.849 1.00 0.00 O ATOM 0 H GLU A 80 1.602 9.992 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 80 0.117 11.661 0.982 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -1.837 10.281 0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -1.107 11.472 -0.978 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -0.109 8.636 -1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -1.711 8.982 -1.809 1.00 0.00 H new ATOM 977 N LEU A 81 -0.519 9.840 2.624 1.00 0.00 N ATOM 978 CA LEU A 81 -0.757 8.926 3.739 1.00 0.00 C ATOM 979 C LEU A 81 -2.078 8.170 3.475 1.00 0.00 C ATOM 980 O LEU A 81 -2.913 8.672 2.716 1.00 0.00 O ATOM 981 CB LEU A 81 -0.826 9.798 5.020 1.00 0.00 C ATOM 982 CG LEU A 81 0.374 10.793 5.196 1.00 0.00 C ATOM 983 CD1 LEU A 81 0.124 11.850 6.275 1.00 0.00 C ATOM 984 CD2 LEU A 81 1.679 10.043 5.465 1.00 0.00 C ATOM 0 H LEU A 81 -0.995 10.735 2.740 1.00 0.00 H new ATOM 0 HA LEU A 81 0.030 8.180 3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -1.755 10.368 5.006 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -0.867 9.142 5.889 1.00 0.00 H new ATOM 0 HG LEU A 81 0.466 11.327 4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 81 0.990 12.507 6.348 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -0.756 12.437 6.012 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -0.041 11.359 7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 81 2.493 10.759 5.583 1.00 0.00 H new ATOM 0 HD22 LEU A 81 1.579 9.454 6.377 1.00 0.00 H new ATOM 0 HD23 LEU A 81 1.897 9.380 4.628 1.00 0.00 H new ATOM 996 N PRO A 82 -2.302 6.950 4.053 1.00 0.00 N ATOM 997 CA PRO A 82 -3.568 6.207 3.834 1.00 0.00 C ATOM 998 C PRO A 82 -4.764 6.942 4.483 1.00 0.00 C ATOM 999 O PRO A 82 -5.853 6.978 3.919 1.00 0.00 O ATOM 1000 CB PRO A 82 -3.285 4.830 4.477 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.270 5.127 5.538 1.00 0.00 C ATOM 1002 CD PRO A 82 -1.372 6.193 4.942 1.00 0.00 C ATOM 0 HA PRO A 82 -3.848 6.116 2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.190 4.394 4.901 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -2.901 4.119 3.745 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -2.748 5.480 6.452 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -1.702 4.235 5.800 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -0.938 6.832 5.711 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -0.543 5.758 4.384 1.00 0.00 H new ATOM 1010 N ALA A 83 -4.514 7.566 5.650 1.00 0.00 N ATOM 1011 CA ALA A 83 -5.498 8.415 6.345 1.00 0.00 C ATOM 1012 C ALA A 83 -5.769 9.719 5.555 1.00 0.00 C ATOM 1013 O ALA A 83 -6.856 10.289 5.645 1.00 0.00 O ATOM 1014 CB ALA A 83 -5.016 8.714 7.772 1.00 0.00 C ATOM 0 H ALA A 83 -3.621 7.495 6.138 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.443 7.875 6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.748 9.342 8.279 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -4.898 7.779 8.320 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.059 9.234 7.731 1.00 0.00 H new ATOM 1020 N ASP A 84 -4.762 10.166 4.769 1.00 0.00 N ATOM 1021 CA ASP A 84 -4.883 11.340 3.862 1.00 0.00 C ATOM 1022 C ASP A 84 -5.812 11.021 2.672 1.00 0.00 C ATOM 1023 O ASP A 84 -6.661 11.832 2.297 1.00 0.00 O ATOM 1024 CB ASP A 84 -3.481 11.758 3.343 1.00 0.00 C ATOM 1025 CG ASP A 84 -3.500 12.936 2.344 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -3.569 14.100 2.787 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -3.444 12.698 1.116 1.00 0.00 O ATOM 0 H ASP A 84 -3.842 9.726 4.743 1.00 0.00 H new ATOM 0 HA ASP A 84 -5.318 12.165 4.426 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -2.857 12.029 4.195 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -3.012 10.898 2.865 1.00 0.00 H new ATOM 1032 N LEU A 85 -5.631 9.815 2.101 1.00 0.00 N ATOM 1033 CA LEU A 85 -6.429 9.319 0.960 1.00 0.00 C ATOM 1034 C LEU A 85 -7.868 8.966 1.396 1.00 0.00 C ATOM 1035 O LEU A 85 -8.772 8.910 0.563 1.00 0.00 O ATOM 1036 CB LEU A 85 -5.754 8.068 0.357 1.00 0.00 C ATOM 1037 CG LEU A 85 -4.380 8.283 -0.348 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.703 6.928 -0.611 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -4.535 9.083 -1.671 1.00 0.00 C ATOM 0 H LEU A 85 -4.923 9.153 2.419 1.00 0.00 H new ATOM 0 HA LEU A 85 -6.480 10.111 0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -5.616 7.338 1.155 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -6.441 7.626 -0.365 1.00 0.00 H new ATOM 0 HG LEU A 85 -3.749 8.872 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.744 7.090 -1.104 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -3.542 6.412 0.335 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -4.342 6.320 -1.252 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -3.557 9.213 -2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -5.189 8.538 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.968 10.060 -1.457 1.00 0.00 H new ATOM 1051 N GLY A 86 -8.059 8.720 2.707 1.00 0.00 N ATOM 1052 CA GLY A 86 -9.366 8.332 3.247 1.00 0.00 C ATOM 1053 C GLY A 86 -9.609 6.836 3.116 1.00 0.00 C ATOM 1054 O GLY A 86 -10.706 6.397 2.757 1.00 0.00 O ATOM 0 H GLY A 86 -7.321 8.785 3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -9.426 8.620 4.297 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -10.152 8.875 2.723 1.00 0.00 H new ATOM 1058 N MET A 87 -8.562 6.057 3.419 1.00 0.00 N ATOM 1059 CA MET A 87 -8.575 4.587 3.320 1.00 0.00 C ATOM 1060 C MET A 87 -8.904 3.959 4.680 1.00 0.00 C ATOM 1061 O MET A 87 -8.804 4.619 5.722 1.00 0.00 O ATOM 1062 CB MET A 87 -7.205 4.060 2.811 1.00 0.00 C ATOM 1063 CG MET A 87 -6.739 4.684 1.492 1.00 0.00 C ATOM 1064 SD MET A 87 -5.242 3.918 0.835 1.00 0.00 S ATOM 1065 CE MET A 87 -5.858 2.301 0.375 1.00 0.00 C ATOM 0 H MET A 87 -7.671 6.432 3.744 1.00 0.00 H new ATOM 0 HA MET A 87 -9.347 4.303 2.605 1.00 0.00 H new ATOM 0 HB2 MET A 87 -6.450 4.248 3.575 1.00 0.00 H new ATOM 0 HB3 MET A 87 -7.269 2.979 2.685 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.537 4.598 0.755 1.00 0.00 H new ATOM 0 HG3 MET A 87 -6.558 5.748 1.644 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.031 1.592 0.344 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.593 1.970 1.108 1.00 0.00 H new ATOM 0 HE3 MET A 87 -6.325 2.356 -0.608 1.00 0.00 H new ATOM 1075 N GLU A 88 -9.248 2.666 4.658 1.00 0.00 N ATOM 1076 CA GLU A 88 -9.649 1.912 5.860 1.00 0.00 C ATOM 1077 C GLU A 88 -9.209 0.434 5.721 1.00 0.00 C ATOM 1078 O GLU A 88 -8.884 -0.017 4.619 1.00 0.00 O ATOM 1079 CB GLU A 88 -11.192 2.054 6.066 1.00 0.00 C ATOM 1080 CG GLU A 88 -11.763 1.438 7.361 1.00 0.00 C ATOM 1081 CD GLU A 88 -11.127 2.000 8.645 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -11.540 3.080 9.104 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -10.207 1.362 9.193 1.00 0.00 O ATOM 0 H GLU A 88 -9.257 2.108 3.804 1.00 0.00 H new ATOM 0 HA GLU A 88 -9.156 2.315 6.745 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -11.444 3.114 6.050 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.696 1.594 5.216 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -12.839 1.612 7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.615 0.358 7.335 1.00 0.00 H new ATOM 1090 N SER A 89 -9.168 -0.295 6.854 1.00 0.00 N ATOM 1091 CA SER A 89 -8.842 -1.727 6.891 1.00 0.00 C ATOM 1092 C SER A 89 -9.845 -2.546 6.044 1.00 0.00 C ATOM 1093 O SER A 89 -11.057 -2.520 6.296 1.00 0.00 O ATOM 1094 CB SER A 89 -8.840 -2.212 8.358 1.00 0.00 C ATOM 1095 OG SER A 89 -10.048 -1.875 9.028 1.00 0.00 O ATOM 0 H SER A 89 -9.362 0.100 7.774 1.00 0.00 H new ATOM 0 HA SER A 89 -7.852 -1.877 6.461 1.00 0.00 H new ATOM 0 HB2 SER A 89 -8.700 -3.293 8.383 1.00 0.00 H new ATOM 0 HB3 SER A 89 -7.996 -1.769 8.886 1.00 0.00 H new ATOM 0 HG SER A 89 -10.794 -1.910 8.394 1.00 0.00 H new ATOM 1101 N GLY A 90 -9.315 -3.242 5.027 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.124 -4.012 4.081 1.00 0.00 C ATOM 1103 C GLY A 90 -10.370 -3.233 2.797 1.00 0.00 C ATOM 1104 O GLY A 90 -11.441 -3.344 2.189 1.00 0.00 O ATOM 0 H GLY A 90 -8.313 -3.284 4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -9.620 -4.950 3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -11.078 -4.269 4.541 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.351 -2.459 2.375 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.412 -1.596 1.166 1.00 0.00 C ATOM 1110 C ASP A 91 -8.732 -2.346 -0.005 1.00 0.00 C ATOM 1111 O ASP A 91 -8.344 -3.520 0.145 1.00 0.00 O ATOM 1112 CB ASP A 91 -8.706 -0.221 1.450 1.00 0.00 C ATOM 1113 CG ASP A 91 -9.382 0.999 0.785 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -9.558 1.001 -0.449 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -9.748 1.961 1.499 1.00 0.00 O ATOM 0 H ASP A 91 -8.456 -2.411 2.861 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.448 -1.384 0.901 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -8.674 -0.060 2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -7.673 -0.280 1.106 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.540 -1.665 -1.147 1.00 0.00 N ATOM 1121 CA LEU A 92 -7.951 -2.262 -2.346 1.00 0.00 C ATOM 1122 C LEU A 92 -7.047 -1.230 -3.038 1.00 0.00 C ATOM 1123 O LEU A 92 -7.519 -0.208 -3.558 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.047 -2.766 -3.324 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.518 -3.555 -4.570 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.845 -4.888 -4.154 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.640 -3.788 -5.604 1.00 0.00 C ATOM 0 H LEU A 92 -8.791 -0.683 -1.260 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.356 -3.126 -2.048 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.735 -3.407 -2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.621 -1.908 -3.674 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.754 -2.940 -5.047 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.490 -5.409 -5.043 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.003 -4.680 -3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.569 -5.514 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.241 -4.338 -6.456 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.444 -4.364 -5.145 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.029 -2.827 -5.942 1.00 0.00 H new ATOM 1139 N ILE A 93 -5.741 -1.488 -2.970 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.738 -0.791 -3.773 1.00 0.00 C ATOM 1141 C ILE A 93 -4.479 -1.631 -5.031 1.00 0.00 C ATOM 1142 O ILE A 93 -4.552 -2.870 -4.990 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.396 -0.554 -2.979 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -3.698 0.087 -1.592 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.402 0.330 -3.791 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.480 0.349 -0.731 1.00 0.00 C ATOM 0 H ILE A 93 -5.346 -2.194 -2.349 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.115 0.197 -4.037 1.00 0.00 H new ATOM 0 HB ILE A 93 -2.920 -1.522 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.222 1.029 -1.750 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.377 -0.568 -1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.488 0.473 -3.215 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.163 -0.163 -4.733 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -2.859 1.299 -3.994 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -2.791 0.796 0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -1.964 -0.591 -0.535 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -1.807 1.031 -1.251 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.155 -0.965 -6.131 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.943 -1.591 -7.432 1.00 0.00 C ATOM 1160 C GLU A 94 -2.508 -1.285 -7.849 1.00 0.00 C ATOM 1161 O GLU A 94 -1.910 -0.309 -7.376 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.961 -1.057 -8.471 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.426 -1.466 -8.190 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.429 -0.918 -9.220 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.231 -1.141 -10.433 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -8.420 -0.263 -8.824 1.00 0.00 O ATOM 0 H GLU A 94 -4.029 0.047 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.096 -2.669 -7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.898 0.031 -8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.678 -1.418 -9.460 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.494 -2.554 -8.173 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -6.708 -1.114 -7.198 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.958 -2.117 -8.727 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.563 -2.030 -9.163 1.00 0.00 C ATOM 1175 C VAL A 95 -0.517 -2.259 -10.675 1.00 0.00 C ATOM 1176 O VAL A 95 -1.207 -3.127 -11.197 1.00 0.00 O ATOM 1177 CB VAL A 95 0.362 -3.061 -8.403 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.741 -3.223 -9.073 1.00 0.00 C ATOM 1179 CG2 VAL A 95 0.510 -2.665 -6.915 1.00 0.00 C ATOM 0 H VAL A 95 -2.473 -2.882 -9.163 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.176 -1.040 -8.922 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.128 -4.033 -8.459 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.336 -3.942 -8.511 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.610 -3.580 -10.094 1.00 0.00 H new ATOM 0 HG13 VAL A 95 2.253 -2.261 -9.088 1.00 0.00 H new ATOM 0 HG21 VAL A 95 1.150 -3.387 -6.408 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.956 -1.673 -6.845 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.472 -2.656 -6.442 1.00 0.00 H new ATOM 1189 N TRP A 96 0.280 -1.447 -11.370 1.00 0.00 N ATOM 1190 CA TRP A 96 0.380 -1.451 -12.833 1.00 0.00 C ATOM 1191 C TRP A 96 1.860 -1.386 -13.228 1.00 0.00 C ATOM 1192 O TRP A 96 2.619 -0.611 -12.648 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.427 -0.253 -13.412 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.937 -0.435 -13.320 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.754 -0.147 -12.254 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.800 -0.969 -14.340 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -4.055 -0.466 -12.553 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -4.111 -0.967 -13.824 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -2.585 -1.442 -15.637 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -5.200 -1.425 -14.562 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.669 -1.892 -16.370 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.963 -1.879 -15.830 1.00 0.00 C ATOM 0 H TRP A 96 0.885 -0.756 -10.926 1.00 0.00 H new ATOM 0 HA TRP A 96 -0.045 -2.366 -13.246 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -0.146 0.655 -12.879 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.149 -0.109 -14.456 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.421 0.270 -11.315 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.852 -0.348 -11.928 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.591 -1.456 -16.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -6.197 -1.422 -14.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -3.516 -2.259 -17.374 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -5.789 -2.235 -16.428 1.00 0.00 H new