USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=16 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 25 GLN :FLIP amide:sc= 0.15 F(o=-1,f=0.14) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= -0.067 X(o=-0.21,f=0.14) USER MOD Set 1.3: A 89 SER OG : rot -160:sc= 0.0577 USER MOD Single : A 31 GLN : amide:sc= -0.216 K(o=-0.22,f=-1.4) USER MOD Single : A 38 THR OG1 : rot 27:sc= 0.0932 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.69 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 -156:sc= -0.272 (180deg=-1.29) USER MOD Single : A 54 SER OG : rot -81:sc= 0.655 USER MOD Single : A 55 HIS : no HD1:sc= -0.0285 X(o=-0.028,f=0) USER MOD Single : A 56 TYR OH : rot 30:sc= -0.706 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+ -179:sc= 0 (180deg=-0.00357) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl 175:sc= -2.3! (180deg=-2.34!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -5.041 1.928 13.301 1.00 0.00 N ATOM 73 CA GLN A 25 -4.590 1.385 12.009 1.00 0.00 C ATOM 74 C GLN A 25 -5.766 0.819 11.195 1.00 0.00 C ATOM 75 O GLN A 25 -6.788 0.392 11.745 1.00 0.00 O ATOM 76 CB GLN A 25 -3.454 0.337 12.223 1.00 0.00 C ATOM 77 CG GLN A 25 -3.792 -0.854 13.154 1.00 0.00 C ATOM 78 CD GLN A 25 -4.650 -1.969 12.525 1.00 0.00 C ATOM 79 OE1 GLN A 25 -4.494 -2.216 11.226 1.00 0.00 O flip ATOM 80 NE2 GLN A 25 -5.432 -2.625 13.217 1.00 0.00 N flip ATOM 0 HA GLN A 25 -4.173 2.201 11.419 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.165 -0.060 11.250 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.583 0.853 12.628 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.858 -1.293 13.506 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.314 -0.470 14.031 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.533 -2.416 14.210 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.978 -3.377 12.796 1.00 0.00 H new ATOM 89 N LEU A 26 -5.584 0.848 9.874 1.00 0.00 N ATOM 90 CA LEU A 26 -6.520 0.336 8.868 1.00 0.00 C ATOM 91 C LEU A 26 -5.874 -0.881 8.162 1.00 0.00 C ATOM 92 O LEU A 26 -4.645 -0.955 8.063 1.00 0.00 O ATOM 93 CB LEU A 26 -6.802 1.472 7.840 1.00 0.00 C ATOM 94 CG LEU A 26 -7.215 2.861 8.447 1.00 0.00 C ATOM 95 CD1 LEU A 26 -7.228 3.969 7.369 1.00 0.00 C ATOM 96 CD2 LEU A 26 -8.577 2.778 9.184 1.00 0.00 C ATOM 0 H LEU A 26 -4.743 1.246 9.456 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.457 0.023 9.329 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.909 1.615 7.231 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.595 1.140 7.170 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.459 3.129 9.185 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.518 4.916 7.824 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.233 4.065 6.934 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.942 3.708 6.588 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.831 3.757 9.591 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.351 2.464 8.484 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.508 2.054 9.996 1.00 0.00 H new ATOM 108 N GLN A 27 -6.693 -1.842 7.692 1.00 0.00 N ATOM 109 CA GLN A 27 -6.208 -2.991 6.890 1.00 0.00 C ATOM 110 C GLN A 27 -6.597 -2.763 5.421 1.00 0.00 C ATOM 111 O GLN A 27 -7.781 -2.851 5.076 1.00 0.00 O ATOM 112 CB GLN A 27 -6.797 -4.345 7.394 1.00 0.00 C ATOM 113 CG GLN A 27 -6.501 -4.705 8.870 1.00 0.00 C ATOM 114 CD GLN A 27 -7.440 -4.014 9.863 1.00 0.00 C ATOM 115 OE1 GLN A 27 -8.593 -4.618 10.106 1.00 0.00 O flip ATOM 116 NE2 GLN A 27 -7.152 -2.939 10.377 1.00 0.00 N flip ATOM 0 H GLN A 27 -7.700 -1.848 7.853 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.125 -3.054 6.994 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.878 -4.322 7.256 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.411 -5.144 6.761 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.581 -5.785 8.996 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.472 -4.432 9.104 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.256 -2.499 10.170 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.809 -2.485 11.012 1.00 0.00 H new ATOM 125 N LEU A 28 -5.603 -2.454 4.564 1.00 0.00 N ATOM 126 CA LEU A 28 -5.836 -2.130 3.140 1.00 0.00 C ATOM 127 C LEU A 28 -5.310 -3.274 2.262 1.00 0.00 C ATOM 128 O LEU A 28 -4.258 -3.863 2.552 1.00 0.00 O ATOM 129 CB LEU A 28 -5.162 -0.787 2.698 1.00 0.00 C ATOM 130 CG LEU A 28 -5.487 0.505 3.523 1.00 0.00 C ATOM 131 CD1 LEU A 28 -7.002 0.698 3.719 1.00 0.00 C ATOM 132 CD2 LEU A 28 -4.725 0.554 4.862 1.00 0.00 C ATOM 0 H LEU A 28 -4.621 -2.422 4.837 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.912 -2.006 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.082 -0.933 2.718 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.439 -0.600 1.661 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.131 1.348 2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.182 1.605 4.296 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.487 0.785 2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.412 -0.159 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.985 1.468 5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.998 -0.310 5.468 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.652 0.538 4.671 1.00 0.00 H new ATOM 144 N ARG A 29 -6.054 -3.564 1.188 1.00 0.00 N ATOM 145 CA ARG A 29 -5.706 -4.601 0.210 1.00 0.00 C ATOM 146 C ARG A 29 -5.019 -3.955 -0.993 1.00 0.00 C ATOM 147 O ARG A 29 -5.565 -3.046 -1.607 1.00 0.00 O ATOM 148 CB ARG A 29 -6.977 -5.369 -0.219 1.00 0.00 C ATOM 149 CG ARG A 29 -7.626 -6.185 0.920 1.00 0.00 C ATOM 150 CD ARG A 29 -8.910 -6.898 0.468 1.00 0.00 C ATOM 151 NE ARG A 29 -8.696 -7.741 -0.732 1.00 0.00 N ATOM 152 CZ ARG A 29 -8.271 -9.013 -0.729 1.00 0.00 C ATOM 153 NH1 ARG A 29 -7.935 -9.609 0.407 1.00 0.00 N ATOM 154 NH2 ARG A 29 -8.164 -9.670 -1.874 1.00 0.00 N ATOM 0 H ARG A 29 -6.925 -3.079 0.971 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.017 -5.316 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.707 -4.658 -0.605 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.724 -6.043 -1.038 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.913 -6.923 1.287 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.856 -5.522 1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.284 -7.518 1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.679 -6.155 0.255 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.889 -7.317 -1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.999 -9.100 1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.613 -10.577 0.399 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.404 -9.208 -2.751 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.841 -10.638 -1.879 1.00 0.00 H new ATOM 168 N VAL A 30 -3.811 -4.425 -1.297 1.00 0.00 N ATOM 169 CA VAL A 30 -2.974 -3.899 -2.386 1.00 0.00 C ATOM 170 C VAL A 30 -2.917 -4.967 -3.492 1.00 0.00 C ATOM 171 O VAL A 30 -2.397 -6.059 -3.261 1.00 0.00 O ATOM 172 CB VAL A 30 -1.512 -3.553 -1.882 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.844 -2.511 -2.784 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.496 -3.096 -0.401 1.00 0.00 C ATOM 0 H VAL A 30 -3.375 -5.194 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.408 -2.973 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.932 -4.474 -1.941 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.157 -2.295 -2.411 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.777 -2.899 -3.800 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.436 -1.596 -2.783 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.473 -2.870 -0.101 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.112 -2.204 -0.289 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.892 -3.892 0.230 1.00 0.00 H new ATOM 184 N GLN A 31 -3.441 -4.660 -4.687 1.00 0.00 N ATOM 185 CA GLN A 31 -3.629 -5.662 -5.760 1.00 0.00 C ATOM 186 C GLN A 31 -3.087 -5.119 -7.088 1.00 0.00 C ATOM 187 O GLN A 31 -3.287 -3.945 -7.409 1.00 0.00 O ATOM 188 CB GLN A 31 -5.128 -6.063 -5.891 1.00 0.00 C ATOM 189 CG GLN A 31 -5.687 -6.822 -4.662 1.00 0.00 C ATOM 190 CD GLN A 31 -7.159 -7.257 -4.765 1.00 0.00 C ATOM 191 OE1 GLN A 31 -7.861 -7.330 -3.751 1.00 0.00 O ATOM 192 NE2 GLN A 31 -7.633 -7.590 -5.964 1.00 0.00 N ATOM 0 H GLN A 31 -3.746 -3.720 -4.941 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.069 -6.560 -5.499 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.722 -5.163 -6.050 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.251 -6.686 -6.777 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.075 -7.709 -4.495 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.575 -6.187 -3.783 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.034 -7.521 -6.786 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.595 -7.914 -6.060 1.00 0.00 H new ATOM 201 N GLY A 32 -2.407 -5.995 -7.855 1.00 0.00 N ATOM 202 CA GLY A 32 -1.764 -5.614 -9.115 1.00 0.00 C ATOM 203 C GLY A 32 -2.556 -5.992 -10.345 1.00 0.00 C ATOM 204 O GLY A 32 -3.655 -6.546 -10.241 1.00 0.00 O ATOM 0 H GLY A 32 -2.292 -6.980 -7.614 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.601 -4.536 -9.117 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.783 -6.085 -9.168 1.00 0.00 H new ATOM 302 N THR A 38 -2.057 -10.381 -5.115 1.00 0.00 N ATOM 303 CA THR A 38 -2.723 -9.741 -3.969 1.00 0.00 C ATOM 304 C THR A 38 -1.804 -9.797 -2.733 1.00 0.00 C ATOM 305 O THR A 38 -1.234 -10.852 -2.425 1.00 0.00 O ATOM 306 CB THR A 38 -4.084 -10.451 -3.655 1.00 0.00 C ATOM 307 OG1 THR A 38 -4.911 -10.458 -4.834 1.00 0.00 O ATOM 308 CG2 THR A 38 -4.849 -9.768 -2.500 1.00 0.00 C ATOM 0 HA THR A 38 -2.926 -8.700 -4.221 1.00 0.00 H new ATOM 0 HB THR A 38 -3.854 -11.470 -3.344 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.343 -10.432 -5.632 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.785 -10.297 -2.321 1.00 0.00 H new ATOM 0 HG22 THR A 38 -4.240 -9.791 -1.596 1.00 0.00 H new ATOM 0 HG23 THR A 38 -5.062 -8.733 -2.767 1.00 0.00 H new ATOM 316 N LEU A 39 -1.653 -8.648 -2.060 1.00 0.00 N ATOM 317 CA LEU A 39 -0.913 -8.513 -0.796 1.00 0.00 C ATOM 318 C LEU A 39 -1.703 -7.545 0.097 1.00 0.00 C ATOM 319 O LEU A 39 -1.994 -6.438 -0.326 1.00 0.00 O ATOM 320 CB LEU A 39 0.532 -7.989 -1.097 1.00 0.00 C ATOM 321 CG LEU A 39 1.653 -8.194 -0.010 1.00 0.00 C ATOM 322 CD1 LEU A 39 1.669 -7.096 1.069 1.00 0.00 C ATOM 323 CD2 LEU A 39 1.582 -9.607 0.614 1.00 0.00 C ATOM 0 H LEU A 39 -2.050 -7.767 -2.386 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.809 -9.468 -0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.872 -8.466 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.460 -6.921 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 39 2.603 -8.104 -0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.465 -7.301 1.784 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.842 -6.127 0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.710 -7.081 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.369 -9.715 1.360 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.611 -9.747 1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.716 -10.356 -0.166 1.00 0.00 H new ATOM 335 N GLU A 40 -2.031 -7.959 1.323 1.00 0.00 N ATOM 336 CA GLU A 40 -2.884 -7.166 2.236 1.00 0.00 C ATOM 337 C GLU A 40 -2.100 -6.866 3.529 1.00 0.00 C ATOM 338 O GLU A 40 -1.531 -7.760 4.161 1.00 0.00 O ATOM 339 CB GLU A 40 -4.231 -7.886 2.509 1.00 0.00 C ATOM 340 CG GLU A 40 -4.093 -9.278 3.138 1.00 0.00 C ATOM 341 CD GLU A 40 -5.444 -9.964 3.404 1.00 0.00 C ATOM 342 OE1 GLU A 40 -6.020 -10.561 2.466 1.00 0.00 O ATOM 343 OE2 GLU A 40 -5.942 -9.901 4.550 1.00 0.00 O ATOM 0 H GLU A 40 -1.719 -8.847 1.717 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.140 -6.216 1.767 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.835 -7.262 3.168 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.776 -7.978 1.570 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.497 -9.909 2.479 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.546 -9.192 4.077 1.00 0.00 H new ATOM 350 N VAL A 41 -2.047 -5.582 3.878 1.00 0.00 N ATOM 351 CA VAL A 41 -1.157 -5.046 4.929 1.00 0.00 C ATOM 352 C VAL A 41 -1.915 -4.085 5.878 1.00 0.00 C ATOM 353 O VAL A 41 -2.881 -3.424 5.479 1.00 0.00 O ATOM 354 CB VAL A 41 0.078 -4.330 4.235 1.00 0.00 C ATOM 355 CG1 VAL A 41 -0.396 -3.417 3.093 1.00 0.00 C ATOM 356 CG2 VAL A 41 0.983 -3.557 5.237 1.00 0.00 C ATOM 0 H VAL A 41 -2.626 -4.867 3.438 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.794 -5.866 5.549 1.00 0.00 H new ATOM 0 HB VAL A 41 0.702 -5.120 3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.466 -2.936 2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.923 -4.011 2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.067 -2.655 3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.808 -3.091 4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.396 -2.787 5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.380 -4.250 5.978 1.00 0.00 H new ATOM 366 N SER A 42 -1.441 -4.024 7.140 1.00 0.00 N ATOM 367 CA SER A 42 -1.983 -3.116 8.163 1.00 0.00 C ATOM 368 C SER A 42 -1.159 -1.808 8.163 1.00 0.00 C ATOM 369 O SER A 42 -0.004 -1.784 8.602 1.00 0.00 O ATOM 370 CB SER A 42 -1.960 -3.800 9.553 1.00 0.00 C ATOM 371 OG SER A 42 -2.776 -4.964 9.563 1.00 0.00 O ATOM 0 H SER A 42 -0.672 -4.604 7.475 1.00 0.00 H new ATOM 0 HA SER A 42 -3.021 -2.875 7.934 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.936 -4.068 9.813 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.310 -3.100 10.312 1.00 0.00 H new ATOM 0 HG SER A 42 -2.744 -5.379 10.450 1.00 0.00 H new ATOM 377 N LEU A 43 -1.779 -0.745 7.637 1.00 0.00 N ATOM 378 CA LEU A 43 -1.201 0.614 7.576 1.00 0.00 C ATOM 379 C LEU A 43 -1.910 1.512 8.594 1.00 0.00 C ATOM 380 O LEU A 43 -3.135 1.573 8.607 1.00 0.00 O ATOM 381 CB LEU A 43 -1.337 1.204 6.135 1.00 0.00 C ATOM 382 CG LEU A 43 -1.017 2.732 5.954 1.00 0.00 C ATOM 383 CD1 LEU A 43 0.407 3.072 6.419 1.00 0.00 C ATOM 384 CD2 LEU A 43 -1.236 3.190 4.493 1.00 0.00 C ATOM 0 H LEU A 43 -2.714 -0.800 7.233 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.140 0.564 7.820 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.678 0.640 5.475 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.357 1.029 5.793 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.716 3.279 6.587 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.591 4.137 6.278 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.515 2.821 7.474 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.127 2.499 5.835 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.005 4.252 4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.583 2.621 3.832 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.275 3.020 4.210 1.00 0.00 H new ATOM 396 N SER A 44 -1.127 2.254 9.392 1.00 0.00 N ATOM 397 CA SER A 44 -1.659 3.160 10.416 1.00 0.00 C ATOM 398 C SER A 44 -2.157 4.442 9.737 1.00 0.00 C ATOM 399 O SER A 44 -1.540 4.900 8.767 1.00 0.00 O ATOM 400 CB SER A 44 -0.568 3.472 11.455 1.00 0.00 C ATOM 401 OG SER A 44 -0.057 2.279 12.035 1.00 0.00 O ATOM 0 H SER A 44 -0.108 2.241 9.344 1.00 0.00 H new ATOM 0 HA SER A 44 -2.494 2.690 10.936 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.242 4.025 10.981 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.978 4.113 12.236 1.00 0.00 H new ATOM 0 HG SER A 44 0.636 2.505 12.690 1.00 0.00 H new ATOM 407 N ARG A 45 -3.254 5.036 10.257 1.00 0.00 N ATOM 408 CA ARG A 45 -3.888 6.223 9.637 1.00 0.00 C ATOM 409 C ARG A 45 -3.023 7.491 9.802 1.00 0.00 C ATOM 410 O ARG A 45 -3.289 8.517 9.167 1.00 0.00 O ATOM 411 CB ARG A 45 -5.327 6.437 10.170 1.00 0.00 C ATOM 412 CG ARG A 45 -5.439 6.903 11.638 1.00 0.00 C ATOM 413 CD ARG A 45 -6.904 6.988 12.108 1.00 0.00 C ATOM 414 NE ARG A 45 -7.721 7.881 11.245 1.00 0.00 N ATOM 415 CZ ARG A 45 -8.780 7.506 10.508 1.00 0.00 C ATOM 416 NH1 ARG A 45 -9.183 6.244 10.491 1.00 0.00 N ATOM 417 NH2 ARG A 45 -9.426 8.402 9.780 1.00 0.00 N ATOM 0 H ARG A 45 -3.720 4.713 11.105 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.961 6.028 8.567 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.823 7.172 9.537 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.876 5.502 10.063 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.892 6.212 12.280 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.967 7.880 11.745 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.341 5.989 12.111 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.934 7.352 13.135 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.454 8.865 11.209 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.688 5.543 11.042 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.989 5.973 9.927 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.120 9.375 9.779 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.230 8.120 9.220 1.00 0.00 H new ATOM 431 N ASP A 46 -1.963 7.382 10.623 1.00 0.00 N ATOM 432 CA ASP A 46 -0.981 8.449 10.857 1.00 0.00 C ATOM 433 C ASP A 46 0.231 8.261 9.919 1.00 0.00 C ATOM 434 O ASP A 46 0.854 9.237 9.496 1.00 0.00 O ATOM 435 CB ASP A 46 -0.520 8.402 12.339 1.00 0.00 C ATOM 436 CG ASP A 46 0.492 9.502 12.723 1.00 0.00 C ATOM 437 OD1 ASP A 46 0.062 10.626 13.052 1.00 0.00 O ATOM 438 OD2 ASP A 46 1.721 9.247 12.707 1.00 0.00 O ATOM 0 H ASP A 46 -1.764 6.532 11.151 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.437 9.417 10.650 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.395 8.489 12.983 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.073 7.428 12.538 1.00 0.00 H new ATOM 443 N SER A 47 0.527 6.984 9.587 1.00 0.00 N ATOM 444 CA SER A 47 1.713 6.591 8.822 1.00 0.00 C ATOM 445 C SER A 47 1.455 6.787 7.311 1.00 0.00 C ATOM 446 O SER A 47 0.346 6.505 6.840 1.00 0.00 O ATOM 447 CB SER A 47 2.071 5.116 9.118 1.00 0.00 C ATOM 448 OG SER A 47 2.303 4.908 10.500 1.00 0.00 O ATOM 0 H SER A 47 -0.063 6.195 9.850 1.00 0.00 H new ATOM 0 HA SER A 47 2.552 7.220 9.119 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.261 4.469 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.959 4.835 8.552 1.00 0.00 H new ATOM 0 HG SER A 47 2.525 3.966 10.656 1.00 0.00 H new ATOM 454 N PRO A 48 2.465 7.303 6.537 1.00 0.00 N ATOM 455 CA PRO A 48 2.347 7.480 5.075 1.00 0.00 C ATOM 456 C PRO A 48 2.141 6.169 4.314 1.00 0.00 C ATOM 457 O PRO A 48 2.564 5.097 4.765 1.00 0.00 O ATOM 458 CB PRO A 48 3.683 8.142 4.647 1.00 0.00 C ATOM 459 CG PRO A 48 4.338 8.606 5.904 1.00 0.00 C ATOM 460 CD PRO A 48 3.764 7.788 7.043 1.00 0.00 C ATOM 0 HA PRO A 48 1.468 8.080 4.839 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.317 7.432 4.117 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.504 8.977 3.970 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.419 8.476 5.844 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.153 9.668 6.063 1.00 0.00 H new ATOM 0 HD2 PRO A 48 4.421 6.959 7.306 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.639 8.393 7.941 1.00 0.00 H new ATOM 468 N LEU A 49 1.502 6.293 3.142 1.00 0.00 N ATOM 469 CA LEU A 49 1.369 5.216 2.154 1.00 0.00 C ATOM 470 C LEU A 49 2.729 4.620 1.784 1.00 0.00 C ATOM 471 O LEU A 49 2.783 3.449 1.456 1.00 0.00 O ATOM 472 CB LEU A 49 0.632 5.731 0.868 1.00 0.00 C ATOM 473 CG LEU A 49 -0.929 5.752 0.904 1.00 0.00 C ATOM 474 CD1 LEU A 49 -1.510 4.330 0.817 1.00 0.00 C ATOM 475 CD2 LEU A 49 -1.461 6.493 2.135 1.00 0.00 C ATOM 0 H LEU A 49 1.055 7.162 2.850 1.00 0.00 H new ATOM 0 HA LEU A 49 0.771 4.427 2.609 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.979 6.743 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.943 5.110 0.028 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.263 6.303 0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.599 4.379 0.845 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.191 3.863 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.152 3.739 1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.551 6.485 2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.105 5.999 3.039 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -1.106 7.523 2.121 1.00 0.00 H new ATOM 487 N LYS A 50 3.821 5.423 1.847 1.00 0.00 N ATOM 488 CA LYS A 50 5.178 4.964 1.501 1.00 0.00 C ATOM 489 C LYS A 50 5.628 3.766 2.355 1.00 0.00 C ATOM 490 O LYS A 50 6.317 2.879 1.848 1.00 0.00 O ATOM 491 CB LYS A 50 6.204 6.146 1.566 1.00 0.00 C ATOM 492 CG LYS A 50 6.623 6.683 2.973 1.00 0.00 C ATOM 493 CD LYS A 50 7.880 5.991 3.565 1.00 0.00 C ATOM 494 CE LYS A 50 8.303 6.594 4.916 1.00 0.00 C ATOM 495 NZ LYS A 50 9.456 5.880 5.520 1.00 0.00 N ATOM 0 H LYS A 50 3.780 6.400 2.138 1.00 0.00 H new ATOM 0 HA LYS A 50 5.145 4.608 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.109 5.830 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.787 6.980 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.811 7.754 2.900 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.790 6.552 3.663 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.679 4.927 3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.705 6.077 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.562 7.644 4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.459 6.563 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.702 6.324 6.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.203 4.884 5.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.272 5.931 4.877 1.00 0.00 H new ATOM 509 N THR A 51 5.248 3.750 3.651 1.00 0.00 N ATOM 510 CA THR A 51 5.613 2.648 4.564 1.00 0.00 C ATOM 511 C THR A 51 4.924 1.319 4.122 1.00 0.00 C ATOM 512 O THR A 51 5.495 0.229 4.259 1.00 0.00 O ATOM 513 CB THR A 51 5.310 3.015 6.068 1.00 0.00 C ATOM 514 OG1 THR A 51 6.228 2.336 6.942 1.00 0.00 O ATOM 515 CG2 THR A 51 3.876 2.690 6.514 1.00 0.00 C ATOM 0 H THR A 51 4.691 4.485 4.086 1.00 0.00 H new ATOM 0 HA THR A 51 6.690 2.492 4.500 1.00 0.00 H new ATOM 0 HB THR A 51 5.431 4.096 6.133 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.031 2.573 7.872 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.747 2.971 7.559 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.169 3.246 5.899 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.693 1.621 6.401 1.00 0.00 H new ATOM 523 N LEU A 52 3.703 1.458 3.561 1.00 0.00 N ATOM 524 CA LEU A 52 2.923 0.364 2.956 1.00 0.00 C ATOM 525 C LEU A 52 3.528 -0.055 1.599 1.00 0.00 C ATOM 526 O LEU A 52 3.586 -1.246 1.284 1.00 0.00 O ATOM 527 CB LEU A 52 1.434 0.833 2.820 1.00 0.00 C ATOM 528 CG LEU A 52 0.441 -0.067 1.985 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.995 0.037 2.535 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.447 0.288 0.469 1.00 0.00 C ATOM 0 H LEU A 52 3.224 2.357 3.517 1.00 0.00 H new ATOM 0 HA LEU A 52 2.956 -0.520 3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.025 0.936 3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.438 1.827 2.373 1.00 0.00 H new ATOM 0 HG LEU A 52 0.795 -1.093 2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.658 -0.592 1.942 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -1.012 -0.295 3.573 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.332 1.072 2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.253 -0.360 -0.059 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.148 1.328 0.338 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.449 0.145 0.066 1.00 0.00 H new ATOM 542 N MET A 53 3.922 0.954 0.793 1.00 0.00 N ATOM 543 CA MET A 53 4.524 0.769 -0.548 1.00 0.00 C ATOM 544 C MET A 53 5.775 -0.100 -0.457 1.00 0.00 C ATOM 545 O MET A 53 5.936 -1.063 -1.216 1.00 0.00 O ATOM 546 CB MET A 53 4.888 2.133 -1.204 1.00 0.00 C ATOM 547 CG MET A 53 3.694 3.022 -1.545 1.00 0.00 C ATOM 548 SD MET A 53 4.206 4.536 -2.381 1.00 0.00 S ATOM 549 CE MET A 53 2.633 5.338 -2.647 1.00 0.00 C ATOM 0 H MET A 53 3.830 1.935 1.058 1.00 0.00 H new ATOM 0 HA MET A 53 3.780 0.273 -1.172 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.548 2.679 -0.530 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.452 1.941 -2.117 1.00 0.00 H new ATOM 0 HG2 MET A 53 3.001 2.472 -2.181 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.156 3.275 -0.631 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.714 6.029 -3.486 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.874 4.587 -2.867 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.349 5.889 -1.750 1.00 0.00 H new ATOM 559 N SER A 54 6.608 0.240 0.536 1.00 0.00 N ATOM 560 CA SER A 54 7.874 -0.431 0.796 1.00 0.00 C ATOM 561 C SER A 54 7.624 -1.854 1.330 1.00 0.00 C ATOM 562 O SER A 54 8.369 -2.771 1.000 1.00 0.00 O ATOM 563 CB SER A 54 8.727 0.416 1.770 1.00 0.00 C ATOM 564 OG SER A 54 7.992 0.777 2.929 1.00 0.00 O ATOM 0 H SER A 54 6.412 1.001 1.187 1.00 0.00 H new ATOM 0 HA SER A 54 8.434 -0.529 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 54 9.614 -0.147 2.061 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.073 1.317 1.263 1.00 0.00 H new ATOM 0 HG SER A 54 7.426 1.552 2.729 1.00 0.00 H new ATOM 570 N HIS A 55 6.530 -2.027 2.107 1.00 0.00 N ATOM 571 CA HIS A 55 6.130 -3.331 2.680 1.00 0.00 C ATOM 572 C HIS A 55 5.760 -4.329 1.554 1.00 0.00 C ATOM 573 O HIS A 55 6.246 -5.466 1.528 1.00 0.00 O ATOM 574 CB HIS A 55 4.918 -3.130 3.643 1.00 0.00 C ATOM 575 CG HIS A 55 4.508 -4.365 4.418 1.00 0.00 C ATOM 576 ND1 HIS A 55 4.764 -4.524 5.763 1.00 0.00 N ATOM 577 CD2 HIS A 55 3.846 -5.490 4.036 1.00 0.00 C ATOM 578 CE1 HIS A 55 4.287 -5.684 6.169 1.00 0.00 C ATOM 579 NE2 HIS A 55 3.723 -6.287 5.143 1.00 0.00 N ATOM 0 H HIS A 55 5.899 -1.264 2.354 1.00 0.00 H new ATOM 0 HA HIS A 55 6.969 -3.743 3.240 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.163 -2.339 4.352 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.064 -2.784 3.061 1.00 0.00 H new ATOM 0 HD2 HIS A 55 3.484 -5.714 3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 55 4.348 -6.074 7.174 1.00 0.00 H new ATOM 0 HE2 HIS A 55 3.268 -7.200 5.169 1.00 0.00 H new ATOM 588 N TYR A 56 4.858 -3.873 0.667 1.00 0.00 N ATOM 589 CA TYR A 56 4.339 -4.641 -0.478 1.00 0.00 C ATOM 590 C TYR A 56 5.478 -5.209 -1.352 1.00 0.00 C ATOM 591 O TYR A 56 5.591 -6.431 -1.522 1.00 0.00 O ATOM 592 CB TYR A 56 3.392 -3.714 -1.311 1.00 0.00 C ATOM 593 CG TYR A 56 2.958 -4.280 -2.681 1.00 0.00 C ATOM 594 CD1 TYR A 56 1.842 -5.107 -2.804 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.688 -3.999 -3.845 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.469 -5.626 -4.029 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.322 -4.518 -5.061 1.00 0.00 C ATOM 598 CZ TYR A 56 2.217 -5.330 -5.149 1.00 0.00 C ATOM 599 OH TYR A 56 1.855 -5.835 -6.369 1.00 0.00 O ATOM 0 H TYR A 56 4.460 -2.936 0.728 1.00 0.00 H new ATOM 0 HA TYR A 56 3.780 -5.500 -0.108 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.499 -3.509 -0.721 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.893 -2.760 -1.472 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.259 -5.346 -1.927 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.557 -3.360 -3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.598 -6.259 -4.109 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.899 -4.290 -5.945 1.00 0.00 H new ATOM 0 HH TYR A 56 0.883 -5.953 -6.399 1.00 0.00 H new ATOM 609 N GLU A 57 6.300 -4.288 -1.893 1.00 0.00 N ATOM 610 CA GLU A 57 7.421 -4.637 -2.793 1.00 0.00 C ATOM 611 C GLU A 57 8.422 -5.611 -2.122 1.00 0.00 C ATOM 612 O GLU A 57 8.996 -6.452 -2.797 1.00 0.00 O ATOM 613 CB GLU A 57 8.147 -3.377 -3.331 1.00 0.00 C ATOM 614 CG GLU A 57 8.648 -2.435 -2.233 1.00 0.00 C ATOM 615 CD GLU A 57 9.572 -1.328 -2.738 1.00 0.00 C ATOM 616 OE1 GLU A 57 9.073 -0.294 -3.229 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.808 -1.487 -2.641 1.00 0.00 O ATOM 0 H GLU A 57 6.208 -3.287 -1.721 1.00 0.00 H new ATOM 0 HA GLU A 57 6.983 -5.153 -3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.994 -3.690 -3.942 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.468 -2.829 -3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.789 -1.980 -1.739 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.176 -3.020 -1.480 1.00 0.00 H new ATOM 624 N GLU A 58 8.631 -5.486 -0.796 1.00 0.00 N ATOM 625 CA GLU A 58 9.449 -6.454 -0.023 1.00 0.00 C ATOM 626 C GLU A 58 8.855 -7.875 -0.055 1.00 0.00 C ATOM 627 O GLU A 58 9.589 -8.840 -0.316 1.00 0.00 O ATOM 628 CB GLU A 58 9.644 -5.981 1.447 1.00 0.00 C ATOM 629 CG GLU A 58 10.613 -4.796 1.592 1.00 0.00 C ATOM 630 CD GLU A 58 10.762 -4.299 3.041 1.00 0.00 C ATOM 631 OE1 GLU A 58 11.588 -4.863 3.795 1.00 0.00 O ATOM 632 OE2 GLU A 58 10.054 -3.347 3.433 1.00 0.00 O ATOM 0 H GLU A 58 8.247 -4.726 -0.235 1.00 0.00 H new ATOM 0 HA GLU A 58 10.425 -6.494 -0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.675 -5.699 1.860 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.014 -6.816 2.042 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.592 -5.089 1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.264 -3.973 0.968 1.00 0.00 H new ATOM 639 N ALA A 59 7.531 -7.997 0.194 1.00 0.00 N ATOM 640 CA ALA A 59 6.834 -9.300 0.337 1.00 0.00 C ATOM 641 C ALA A 59 7.027 -10.246 -0.868 1.00 0.00 C ATOM 642 O ALA A 59 7.268 -11.445 -0.686 1.00 0.00 O ATOM 643 CB ALA A 59 5.338 -9.053 0.598 1.00 0.00 C ATOM 0 H ALA A 59 6.912 -7.193 0.302 1.00 0.00 H new ATOM 0 HA ALA A 59 7.288 -9.811 1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.824 -10.009 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.219 -8.474 1.514 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.909 -8.501 -0.238 1.00 0.00 H new ATOM 756 N LEU A 67 6.988 -0.580 -9.283 1.00 0.00 N ATOM 757 CA LEU A 67 5.597 -0.373 -9.721 1.00 0.00 C ATOM 758 C LEU A 67 5.006 0.921 -9.127 1.00 0.00 C ATOM 759 O LEU A 67 5.566 1.507 -8.191 1.00 0.00 O ATOM 760 CB LEU A 67 4.724 -1.651 -9.385 1.00 0.00 C ATOM 761 CG LEU A 67 4.906 -2.381 -7.985 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.253 -3.104 -7.838 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.668 -1.443 -6.805 1.00 0.00 C ATOM 0 HA LEU A 67 5.585 -0.242 -10.803 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.677 -1.361 -9.468 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.913 -2.389 -10.165 1.00 0.00 H new ATOM 0 HG LEU A 67 4.133 -3.150 -7.970 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.306 -3.579 -6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.345 -3.863 -8.615 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.065 -2.384 -7.937 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.805 -1.990 -5.872 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.377 -0.617 -6.848 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.652 -1.051 -6.851 1.00 0.00 H new ATOM 775 N SER A 68 3.871 1.352 -9.690 1.00 0.00 N ATOM 776 CA SER A 68 3.124 2.532 -9.223 1.00 0.00 C ATOM 777 C SER A 68 1.936 2.095 -8.343 1.00 0.00 C ATOM 778 O SER A 68 1.421 0.986 -8.501 1.00 0.00 O ATOM 779 CB SER A 68 2.621 3.335 -10.438 1.00 0.00 C ATOM 780 OG SER A 68 3.694 3.715 -11.286 1.00 0.00 O ATOM 0 H SER A 68 3.439 0.889 -10.490 1.00 0.00 H new ATOM 0 HA SER A 68 3.783 3.162 -8.625 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.905 2.736 -11.001 1.00 0.00 H new ATOM 0 HB3 SER A 68 2.093 4.225 -10.095 1.00 0.00 H new ATOM 0 HG SER A 68 3.345 4.221 -12.049 1.00 0.00 H new ATOM 786 N PHE A 69 1.517 2.977 -7.421 1.00 0.00 N ATOM 787 CA PHE A 69 0.347 2.755 -6.543 1.00 0.00 C ATOM 788 C PHE A 69 -0.735 3.794 -6.858 1.00 0.00 C ATOM 789 O PHE A 69 -0.451 4.998 -6.903 1.00 0.00 O ATOM 790 CB PHE A 69 0.751 2.840 -5.048 1.00 0.00 C ATOM 791 CG PHE A 69 1.666 1.702 -4.587 1.00 0.00 C ATOM 792 CD1 PHE A 69 3.041 1.755 -4.806 1.00 0.00 C ATOM 793 CD2 PHE A 69 1.150 0.577 -3.938 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.863 0.730 -4.390 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.981 -0.447 -3.524 1.00 0.00 C ATOM 796 CZ PHE A 69 3.334 -0.370 -3.750 1.00 0.00 C ATOM 0 H PHE A 69 1.981 3.871 -7.260 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.044 1.755 -6.730 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.253 3.791 -4.871 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.152 2.837 -4.437 1.00 0.00 H new ATOM 0 HD1 PHE A 69 3.468 2.610 -5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 69 0.088 0.507 -3.757 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.927 0.789 -4.566 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.566 -1.309 -3.022 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.982 -1.171 -3.426 1.00 0.00 H new ATOM 806 N PHE A 70 -1.958 3.312 -7.120 1.00 0.00 N ATOM 807 CA PHE A 70 -3.138 4.158 -7.381 1.00 0.00 C ATOM 808 C PHE A 70 -4.259 3.825 -6.375 1.00 0.00 C ATOM 809 O PHE A 70 -4.445 2.679 -5.996 1.00 0.00 O ATOM 810 CB PHE A 70 -3.640 3.978 -8.847 1.00 0.00 C ATOM 811 CG PHE A 70 -2.767 4.652 -9.917 1.00 0.00 C ATOM 812 CD1 PHE A 70 -1.484 4.186 -10.207 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.239 5.744 -10.646 1.00 0.00 C ATOM 814 CE1 PHE A 70 -0.710 4.787 -11.184 1.00 0.00 C ATOM 815 CE2 PHE A 70 -2.464 6.346 -11.620 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.200 5.867 -11.888 1.00 0.00 C ATOM 0 H PHE A 70 -2.161 2.313 -7.158 1.00 0.00 H new ATOM 0 HA PHE A 70 -2.851 5.202 -7.253 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -3.700 2.912 -9.067 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -4.652 4.376 -8.921 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -1.089 3.343 -9.660 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.229 6.126 -10.446 1.00 0.00 H new ATOM 0 HE1 PHE A 70 0.280 4.410 -11.396 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -2.849 7.191 -12.171 1.00 0.00 H new ATOM 0 HZ PHE A 70 -0.594 6.337 -12.648 1.00 0.00 H new ATOM 826 N PHE A 71 -4.957 4.861 -5.919 1.00 0.00 N ATOM 827 CA PHE A 71 -6.143 4.737 -5.054 1.00 0.00 C ATOM 828 C PHE A 71 -7.277 5.577 -5.653 1.00 0.00 C ATOM 829 O PHE A 71 -7.169 6.803 -5.694 1.00 0.00 O ATOM 830 CB PHE A 71 -5.808 5.179 -3.605 1.00 0.00 C ATOM 831 CG PHE A 71 -7.018 5.248 -2.675 1.00 0.00 C ATOM 832 CD1 PHE A 71 -7.669 4.084 -2.261 1.00 0.00 C ATOM 833 CD2 PHE A 71 -7.522 6.479 -2.241 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.778 4.152 -1.445 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.633 6.543 -1.431 1.00 0.00 C ATOM 836 CZ PHE A 71 -9.260 5.381 -1.029 1.00 0.00 C ATOM 0 H PHE A 71 -4.717 5.828 -6.139 1.00 0.00 H new ATOM 0 HA PHE A 71 -6.462 3.696 -5.004 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.080 4.485 -3.185 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.332 6.159 -3.637 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.300 3.121 -2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.032 7.392 -2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.272 3.245 -1.130 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.014 7.501 -1.110 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.128 5.431 -0.389 1.00 0.00 H new ATOM 846 N ASP A 72 -8.356 4.895 -6.102 1.00 0.00 N ATOM 847 CA ASP A 72 -9.491 5.510 -6.835 1.00 0.00 C ATOM 848 C ASP A 72 -8.981 6.247 -8.109 1.00 0.00 C ATOM 849 O ASP A 72 -9.520 7.281 -8.523 1.00 0.00 O ATOM 850 CB ASP A 72 -10.312 6.435 -5.873 1.00 0.00 C ATOM 851 CG ASP A 72 -11.645 6.939 -6.460 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.540 6.107 -6.718 1.00 0.00 O ATOM 853 OD2 ASP A 72 -11.810 8.166 -6.663 1.00 0.00 O ATOM 0 H ASP A 72 -8.466 3.890 -5.965 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.171 4.732 -7.182 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -10.517 5.890 -4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.699 7.295 -5.604 1.00 0.00 H new ATOM 858 N GLY A 73 -7.921 5.675 -8.725 1.00 0.00 N ATOM 859 CA GLY A 73 -7.285 6.250 -9.917 1.00 0.00 C ATOM 860 C GLY A 73 -6.331 7.416 -9.622 1.00 0.00 C ATOM 861 O GLY A 73 -5.702 7.943 -10.550 1.00 0.00 O ATOM 0 H GLY A 73 -7.490 4.807 -8.407 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -6.733 5.466 -10.434 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.062 6.595 -10.599 1.00 0.00 H new ATOM 865 N THR A 74 -6.217 7.822 -8.344 1.00 0.00 N ATOM 866 CA THR A 74 -5.297 8.889 -7.908 1.00 0.00 C ATOM 867 C THR A 74 -3.876 8.328 -7.735 1.00 0.00 C ATOM 868 O THR A 74 -3.679 7.334 -7.036 1.00 0.00 O ATOM 869 CB THR A 74 -5.790 9.537 -6.573 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.084 10.109 -6.789 1.00 0.00 O ATOM 871 CG2 THR A 74 -4.834 10.622 -6.026 1.00 0.00 C ATOM 0 H THR A 74 -6.762 7.418 -7.582 1.00 0.00 H new ATOM 0 HA THR A 74 -5.280 9.662 -8.677 1.00 0.00 H new ATOM 0 HB THR A 74 -5.824 8.746 -5.824 1.00 0.00 H new ATOM 0 HG1 THR A 74 -7.404 10.517 -5.958 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.238 11.029 -5.099 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.856 10.181 -5.833 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.734 11.422 -6.760 1.00 0.00 H new ATOM 879 N LYS A 75 -2.907 8.979 -8.393 1.00 0.00 N ATOM 880 CA LYS A 75 -1.492 8.612 -8.290 1.00 0.00 C ATOM 881 C LYS A 75 -0.956 8.997 -6.894 1.00 0.00 C ATOM 882 O LYS A 75 -0.928 10.176 -6.529 1.00 0.00 O ATOM 883 CB LYS A 75 -0.651 9.279 -9.409 1.00 0.00 C ATOM 884 CG LYS A 75 0.864 8.968 -9.333 1.00 0.00 C ATOM 885 CD LYS A 75 1.184 7.452 -9.406 1.00 0.00 C ATOM 886 CE LYS A 75 2.674 7.145 -9.172 1.00 0.00 C ATOM 887 NZ LYS A 75 3.562 7.830 -10.156 1.00 0.00 N ATOM 0 H LYS A 75 -3.083 9.772 -9.009 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.404 7.533 -8.420 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.030 8.952 -10.377 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -0.792 10.359 -9.360 1.00 0.00 H new ATOM 0 HG2 LYS A 75 1.374 9.480 -10.149 1.00 0.00 H new ATOM 0 HG3 LYS A 75 1.265 9.372 -8.403 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.588 6.923 -8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.888 7.069 -10.383 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.950 7.452 -8.163 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.833 6.068 -9.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.552 7.577 -9.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 3.308 7.532 -11.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 3.445 8.860 -10.071 1.00 0.00 H new ATOM 901 N LEU A 76 -0.559 7.977 -6.125 1.00 0.00 N ATOM 902 CA LEU A 76 -0.009 8.139 -4.774 1.00 0.00 C ATOM 903 C LEU A 76 1.520 8.359 -4.883 1.00 0.00 C ATOM 904 O LEU A 76 2.205 7.611 -5.594 1.00 0.00 O ATOM 905 CB LEU A 76 -0.332 6.880 -3.926 1.00 0.00 C ATOM 906 CG LEU A 76 -1.813 6.386 -3.965 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.036 5.202 -2.999 1.00 0.00 C ATOM 908 CD2 LEU A 76 -2.798 7.546 -3.685 1.00 0.00 C ATOM 0 H LEU A 76 -0.611 7.004 -6.427 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.457 9.002 -4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 76 0.310 6.066 -4.262 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.067 7.087 -2.889 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.016 6.023 -4.973 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.077 4.882 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.387 4.374 -3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -1.802 5.514 -1.981 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.821 7.171 -3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -2.597 7.964 -2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.671 8.322 -4.440 1.00 0.00 H new ATOM 920 N SER A 77 2.037 9.398 -4.210 1.00 0.00 N ATOM 921 CA SER A 77 3.470 9.775 -4.255 1.00 0.00 C ATOM 922 C SER A 77 4.264 9.111 -3.115 1.00 0.00 C ATOM 923 O SER A 77 5.481 8.923 -3.229 1.00 0.00 O ATOM 924 CB SER A 77 3.607 11.317 -4.177 1.00 0.00 C ATOM 925 OG SER A 77 4.961 11.750 -4.285 1.00 0.00 O ATOM 0 H SER A 77 1.476 10.007 -3.615 1.00 0.00 H new ATOM 0 HA SER A 77 3.886 9.420 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 77 3.019 11.772 -4.974 1.00 0.00 H new ATOM 0 HB3 SER A 77 3.191 11.668 -3.233 1.00 0.00 H new ATOM 0 HG SER A 77 4.997 12.728 -4.232 1.00 0.00 H new ATOM 931 N GLY A 78 3.571 8.770 -2.023 1.00 0.00 N ATOM 932 CA GLY A 78 4.187 8.167 -0.839 1.00 0.00 C ATOM 933 C GLY A 78 3.940 8.965 0.435 1.00 0.00 C ATOM 934 O GLY A 78 3.651 8.388 1.486 1.00 0.00 O ATOM 0 H GLY A 78 2.564 8.906 -1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.798 7.157 -0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 78 5.261 8.077 -1.002 1.00 0.00 H new ATOM 938 N ARG A 79 4.038 10.300 0.320 1.00 0.00 N ATOM 939 CA ARG A 79 4.037 11.235 1.474 1.00 0.00 C ATOM 940 C ARG A 79 2.636 11.448 2.058 1.00 0.00 C ATOM 941 O ARG A 79 2.511 11.900 3.204 1.00 0.00 O ATOM 942 CB ARG A 79 4.650 12.596 1.039 1.00 0.00 C ATOM 943 CG ARG A 79 6.099 12.491 0.518 1.00 0.00 C ATOM 944 CD ARG A 79 6.646 13.828 -0.011 1.00 0.00 C ATOM 945 NE ARG A 79 6.665 14.883 1.020 1.00 0.00 N ATOM 946 CZ ARG A 79 6.700 16.203 0.778 1.00 0.00 C ATOM 947 NH1 ARG A 79 6.675 16.667 -0.471 1.00 0.00 N ATOM 948 NH2 ARG A 79 6.748 17.049 1.797 1.00 0.00 N ATOM 0 H ARG A 79 4.121 10.771 -0.581 1.00 0.00 H new ATOM 0 HA ARG A 79 4.642 10.786 2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 79 4.025 13.032 0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.628 13.281 1.887 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.743 12.134 1.321 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.140 11.748 -0.278 1.00 0.00 H new ATOM 0 HD2 ARG A 79 7.657 13.678 -0.390 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.036 14.158 -0.852 1.00 0.00 H new ATOM 0 HE ARG A 79 6.650 14.585 1.996 1.00 0.00 H new ATOM 0 HH11 ARG A 79 6.629 16.017 -1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 79 6.702 17.672 -0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 79 6.758 16.695 2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 79 6.775 18.054 1.625 1.00 0.00 H new ATOM 962 N GLU A 80 1.598 11.120 1.273 1.00 0.00 N ATOM 963 CA GLU A 80 0.211 11.228 1.707 1.00 0.00 C ATOM 964 C GLU A 80 -0.077 10.129 2.726 1.00 0.00 C ATOM 965 O GLU A 80 0.529 9.053 2.704 1.00 0.00 O ATOM 966 CB GLU A 80 -0.790 11.157 0.509 1.00 0.00 C ATOM 967 CG GLU A 80 -0.836 9.823 -0.271 1.00 0.00 C ATOM 968 CD GLU A 80 0.423 9.496 -1.077 1.00 0.00 C ATOM 969 OE1 GLU A 80 1.034 10.423 -1.658 1.00 0.00 O ATOM 970 OE2 GLU A 80 0.811 8.318 -1.144 1.00 0.00 O ATOM 0 H GLU A 80 1.705 10.773 0.320 1.00 0.00 H new ATOM 0 HA GLU A 80 0.068 12.205 2.169 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -1.791 11.366 0.887 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -0.541 11.954 -0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -1.016 9.013 0.436 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -1.687 9.847 -0.951 1.00 0.00 H new ATOM 977 N LEU A 81 -0.973 10.445 3.631 1.00 0.00 N ATOM 978 CA LEU A 81 -1.436 9.552 4.677 1.00 0.00 C ATOM 979 C LEU A 81 -2.833 9.058 4.259 1.00 0.00 C ATOM 980 O LEU A 81 -3.539 9.780 3.534 1.00 0.00 O ATOM 981 CB LEU A 81 -1.465 10.363 6.006 1.00 0.00 C ATOM 982 CG LEU A 81 -0.204 11.270 6.272 1.00 0.00 C ATOM 983 CD1 LEU A 81 -0.372 12.190 7.489 1.00 0.00 C ATOM 984 CD2 LEU A 81 1.073 10.436 6.402 1.00 0.00 C ATOM 0 H LEU A 81 -1.418 11.362 3.664 1.00 0.00 H new ATOM 0 HA LEU A 81 -0.791 8.686 4.825 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -2.353 10.995 6.007 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -1.571 9.664 6.836 1.00 0.00 H new ATOM 0 HG LEU A 81 -0.111 11.913 5.397 1.00 0.00 H new ATOM 0 HD11 LEU A 81 0.529 12.789 7.620 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -1.226 12.849 7.332 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -0.539 11.586 8.381 1.00 0.00 H new ATOM 0 HD21 LEU A 81 1.921 11.096 6.585 1.00 0.00 H new ATOM 0 HD22 LEU A 81 0.969 9.739 7.234 1.00 0.00 H new ATOM 0 HD23 LEU A 81 1.239 9.879 5.480 1.00 0.00 H new ATOM 996 N PRO A 82 -3.278 7.834 4.687 1.00 0.00 N ATOM 997 CA PRO A 82 -4.604 7.292 4.287 1.00 0.00 C ATOM 998 C PRO A 82 -5.765 8.161 4.829 1.00 0.00 C ATOM 999 O PRO A 82 -6.870 8.151 4.287 1.00 0.00 O ATOM 1000 CB PRO A 82 -4.597 5.858 4.875 1.00 0.00 C ATOM 1001 CG PRO A 82 -3.623 5.917 6.008 1.00 0.00 C ATOM 1002 CD PRO A 82 -2.551 6.896 5.588 1.00 0.00 C ATOM 0 HA PRO A 82 -4.762 7.291 3.208 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -5.589 5.567 5.220 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -4.292 5.125 4.128 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.112 6.244 6.926 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.197 4.934 6.207 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -2.121 7.414 6.445 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -1.730 6.397 5.072 1.00 0.00 H new ATOM 1010 N ALA A 83 -5.462 8.925 5.890 1.00 0.00 N ATOM 1011 CA ALA A 83 -6.352 9.956 6.443 1.00 0.00 C ATOM 1012 C ALA A 83 -6.705 11.033 5.384 1.00 0.00 C ATOM 1013 O ALA A 83 -7.872 11.399 5.230 1.00 0.00 O ATOM 1014 CB ALA A 83 -5.694 10.603 7.668 1.00 0.00 C ATOM 0 H ALA A 83 -4.579 8.842 6.394 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.284 9.477 6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.356 11.367 8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -5.508 9.842 8.426 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.749 11.061 7.374 1.00 0.00 H new ATOM 1020 N ASP A 84 -5.682 11.488 4.628 1.00 0.00 N ATOM 1021 CA ASP A 84 -5.822 12.567 3.622 1.00 0.00 C ATOM 1022 C ASP A 84 -6.539 12.068 2.354 1.00 0.00 C ATOM 1023 O ASP A 84 -7.359 12.787 1.772 1.00 0.00 O ATOM 1024 CB ASP A 84 -4.434 13.137 3.236 1.00 0.00 C ATOM 1025 CG ASP A 84 -3.680 13.746 4.425 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -4.054 14.845 4.887 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -2.712 13.134 4.904 1.00 0.00 O ATOM 0 H ASP A 84 -4.734 11.118 4.697 1.00 0.00 H new ATOM 0 HA ASP A 84 -6.425 13.354 4.075 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -3.830 12.341 2.800 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.562 13.898 2.467 1.00 0.00 H new ATOM 1032 N LEU A 85 -6.210 10.830 1.936 1.00 0.00 N ATOM 1033 CA LEU A 85 -6.806 10.197 0.738 1.00 0.00 C ATOM 1034 C LEU A 85 -8.291 9.842 0.966 1.00 0.00 C ATOM 1035 O LEU A 85 -9.053 9.715 0.004 1.00 0.00 O ATOM 1036 CB LEU A 85 -6.031 8.915 0.357 1.00 0.00 C ATOM 1037 CG LEU A 85 -4.541 9.088 -0.057 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.873 7.713 -0.246 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -4.394 9.957 -1.338 1.00 0.00 C ATOM 0 H LEU A 85 -5.528 10.242 2.415 1.00 0.00 H new ATOM 0 HA LEU A 85 -6.740 10.920 -0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -6.070 8.231 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -6.558 8.433 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 85 -4.032 9.616 0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.831 7.851 -0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -3.919 7.155 0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -4.396 7.159 -1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -3.339 10.053 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.925 9.482 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.815 10.946 -1.157 1.00 0.00 H new ATOM 1051 N GLY A 86 -8.681 9.684 2.242 1.00 0.00 N ATOM 1052 CA GLY A 86 -10.028 9.243 2.599 1.00 0.00 C ATOM 1053 C GLY A 86 -10.169 7.732 2.484 1.00 0.00 C ATOM 1054 O GLY A 86 -11.031 7.223 1.766 1.00 0.00 O ATOM 0 H GLY A 86 -8.074 9.858 3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -10.256 9.554 3.619 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -10.755 9.728 1.948 1.00 0.00 H new ATOM 1058 N MET A 87 -9.289 7.021 3.195 1.00 0.00 N ATOM 1059 CA MET A 87 -9.239 5.550 3.212 1.00 0.00 C ATOM 1060 C MET A 87 -9.756 5.040 4.563 1.00 0.00 C ATOM 1061 O MET A 87 -9.733 5.773 5.557 1.00 0.00 O ATOM 1062 CB MET A 87 -7.786 5.049 2.988 1.00 0.00 C ATOM 1063 CG MET A 87 -7.069 5.678 1.791 1.00 0.00 C ATOM 1064 SD MET A 87 -5.411 5.019 1.529 1.00 0.00 S ATOM 1065 CE MET A 87 -5.779 3.329 1.073 1.00 0.00 C ATOM 0 H MET A 87 -8.579 7.455 3.785 1.00 0.00 H new ATOM 0 HA MET A 87 -9.866 5.168 2.407 1.00 0.00 H new ATOM 0 HB2 MET A 87 -7.205 5.249 3.888 1.00 0.00 H new ATOM 0 HB3 MET A 87 -7.806 3.967 2.855 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.664 5.515 0.892 1.00 0.00 H new ATOM 0 HG3 MET A 87 -7.005 6.756 1.939 1.00 0.00 H new ATOM 0 HE1 MET A 87 -4.857 2.819 0.794 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.237 2.815 1.919 1.00 0.00 H new ATOM 0 HE3 MET A 87 -6.468 3.322 0.228 1.00 0.00 H new ATOM 1075 N GLU A 88 -10.167 3.774 4.592 1.00 0.00 N ATOM 1076 CA GLU A 88 -10.673 3.102 5.798 1.00 0.00 C ATOM 1077 C GLU A 88 -10.304 1.611 5.702 1.00 0.00 C ATOM 1078 O GLU A 88 -9.926 1.139 4.626 1.00 0.00 O ATOM 1079 CB GLU A 88 -12.215 3.305 5.924 1.00 0.00 C ATOM 1080 CG GLU A 88 -12.794 2.992 7.322 1.00 0.00 C ATOM 1081 CD GLU A 88 -14.326 3.128 7.400 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -14.843 4.258 7.248 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -15.020 2.114 7.627 1.00 0.00 O ATOM 0 H GLU A 88 -10.160 3.173 3.768 1.00 0.00 H new ATOM 0 HA GLU A 88 -10.221 3.528 6.694 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -12.454 4.337 5.669 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -12.713 2.672 5.189 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -12.513 1.977 7.603 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -12.341 3.662 8.052 1.00 0.00 H new ATOM 1090 N SER A 89 -10.414 0.875 6.819 1.00 0.00 N ATOM 1091 CA SER A 89 -10.104 -0.565 6.857 1.00 0.00 C ATOM 1092 C SER A 89 -11.023 -1.331 5.865 1.00 0.00 C ATOM 1093 O SER A 89 -12.237 -1.429 6.088 1.00 0.00 O ATOM 1094 CB SER A 89 -10.257 -1.097 8.302 1.00 0.00 C ATOM 1095 OG SER A 89 -9.822 -2.437 8.406 1.00 0.00 O ATOM 0 H SER A 89 -10.718 1.256 7.715 1.00 0.00 H new ATOM 0 HA SER A 89 -9.071 -0.726 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 89 -9.681 -0.472 8.984 1.00 0.00 H new ATOM 0 HB3 SER A 89 -11.301 -1.027 8.609 1.00 0.00 H new ATOM 0 HG SER A 89 -10.209 -2.845 9.209 1.00 0.00 H new ATOM 1101 N GLY A 90 -10.441 -1.820 4.745 1.00 0.00 N ATOM 1102 CA GLY A 90 -11.209 -2.462 3.669 1.00 0.00 C ATOM 1103 C GLY A 90 -10.867 -1.940 2.277 1.00 0.00 C ATOM 1104 O GLY A 90 -10.976 -2.694 1.303 1.00 0.00 O ATOM 0 H GLY A 90 -9.437 -1.778 4.569 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -11.030 -3.537 3.698 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -12.273 -2.310 3.853 1.00 0.00 H new ATOM 1108 N ASP A 91 -10.496 -0.638 2.180 1.00 0.00 N ATOM 1109 CA ASP A 91 -10.173 0.043 0.889 1.00 0.00 C ATOM 1110 C ASP A 91 -9.095 -0.679 0.058 1.00 0.00 C ATOM 1111 O ASP A 91 -8.349 -1.529 0.571 1.00 0.00 O ATOM 1112 CB ASP A 91 -9.777 1.527 1.138 1.00 0.00 C ATOM 1113 CG ASP A 91 -10.987 2.426 1.470 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -11.639 2.206 2.513 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -11.285 3.366 0.702 1.00 0.00 O ATOM 0 H ASP A 91 -10.411 -0.026 2.992 1.00 0.00 H new ATOM 0 HA ASP A 91 -11.084 0.006 0.291 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -9.061 1.574 1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -9.274 1.917 0.253 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.959 -0.263 -1.221 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.283 -1.053 -2.253 1.00 0.00 C ATOM 1122 C LEU A 92 -7.279 -0.164 -3.006 1.00 0.00 C ATOM 1123 O LEU A 92 -7.655 0.776 -3.716 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.314 -1.673 -3.239 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.728 -2.620 -4.341 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -8.004 -3.833 -3.715 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.826 -3.077 -5.331 1.00 0.00 C ATOM 0 H LEU A 92 -9.317 0.630 -1.558 1.00 0.00 H new ATOM 0 HA LEU A 92 -7.746 -1.872 -1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.049 -2.233 -2.660 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.848 -0.861 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.990 -2.049 -4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.609 -4.470 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.184 -3.483 -3.088 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.707 -4.403 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.388 -3.733 -6.083 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.603 -3.615 -4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.262 -2.205 -5.819 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.005 -0.453 -2.777 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.886 0.161 -3.490 1.00 0.00 C ATOM 1141 C ILE A 93 -4.565 -0.700 -4.718 1.00 0.00 C ATOM 1142 O ILE A 93 -4.731 -1.928 -4.699 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.632 0.319 -2.555 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -4.062 1.002 -1.221 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.495 1.124 -3.251 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.975 1.119 -0.181 1.00 0.00 C ATOM 0 H ILE A 93 -5.712 -1.134 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.161 1.165 -3.811 1.00 0.00 H new ATOM 0 HB ILE A 93 -3.234 -0.672 -2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.436 2.001 -1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.892 0.439 -0.794 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.645 1.213 -2.574 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.184 0.605 -4.158 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -2.859 2.119 -3.509 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.373 1.607 0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.614 0.125 0.082 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.151 1.710 -0.581 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.089 -0.046 -5.773 1.00 0.00 N ATOM 1159 CA GLU A 94 -3.883 -0.634 -7.094 1.00 0.00 C ATOM 1160 C GLU A 94 -2.381 -0.619 -7.370 1.00 0.00 C ATOM 1161 O GLU A 94 -1.651 0.199 -6.794 1.00 0.00 O ATOM 1162 CB GLU A 94 -4.642 0.200 -8.165 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.139 0.424 -7.853 1.00 0.00 C ATOM 1164 CD GLU A 94 -6.843 1.335 -8.872 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.346 0.815 -9.893 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -6.897 2.574 -8.664 1.00 0.00 O ATOM 0 H GLU A 94 -3.827 0.939 -5.732 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.264 -1.654 -7.132 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.155 1.170 -8.266 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.555 -0.302 -9.129 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.646 -0.541 -7.827 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -6.234 0.861 -6.859 1.00 0.00 H new ATOM 1173 N VAL A 95 -1.926 -1.499 -8.258 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.503 -1.651 -8.586 1.00 0.00 C ATOM 1175 C VAL A 95 -0.355 -1.745 -10.110 1.00 0.00 C ATOM 1176 O VAL A 95 -0.774 -2.725 -10.741 1.00 0.00 O ATOM 1177 CB VAL A 95 0.146 -2.884 -7.846 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.484 -3.321 -8.486 1.00 0.00 C ATOM 1179 CG2 VAL A 95 0.321 -2.578 -6.335 1.00 0.00 C ATOM 0 H VAL A 95 -2.535 -2.133 -8.776 1.00 0.00 H new ATOM 0 HA VAL A 95 0.042 -0.777 -8.230 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.539 -3.725 -7.956 1.00 0.00 H new ATOM 0 HG11 VAL A 95 1.888 -4.173 -7.939 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.315 -3.604 -9.525 1.00 0.00 H new ATOM 0 HG13 VAL A 95 2.193 -2.494 -8.446 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.770 -3.439 -5.839 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.969 -1.710 -6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.652 -2.370 -5.891 1.00 0.00 H new ATOM 1189 N TRP A 96 0.203 -0.673 -10.677 1.00 0.00 N ATOM 1190 CA TRP A 96 0.386 -0.495 -12.112 1.00 0.00 C ATOM 1191 C TRP A 96 1.867 -0.768 -12.442 1.00 0.00 C ATOM 1192 O TRP A 96 2.723 0.112 -12.288 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.038 0.952 -12.503 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.531 1.259 -12.350 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.395 0.810 -11.377 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.313 2.126 -13.187 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -3.653 1.319 -11.584 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.631 2.128 -12.686 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -2.026 2.885 -14.325 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -4.652 2.873 -13.274 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.037 3.625 -14.906 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.340 3.607 -14.388 1.00 0.00 C ATOM 0 H TRP A 96 0.549 0.116 -10.131 1.00 0.00 H new ATOM 0 HA TRP A 96 -0.233 -1.187 -12.683 1.00 0.00 H new ATOM 0 HB2 TRP A 96 0.526 1.656 -11.891 1.00 0.00 H new ATOM 0 HB3 TRP A 96 0.249 1.130 -13.540 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.122 0.151 -10.566 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.472 1.125 -11.008 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.030 2.893 -14.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -5.652 2.872 -12.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -2.820 4.228 -15.775 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -5.112 4.183 -14.876 1.00 0.00 H new