USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 GLN : amide:sc= -0.0468 X(o=0.34,f=0.25) USER MOD Set 1.2: A 89 SER OG : rot -44:sc= 0.387 USER MOD Set 2.1: A 25 GLN : amide:sc= 0.231 X(o=0.63,f=0.64) USER MOD Set 2.2: A 42 SER OG : rot 39:sc= 0.127 USER MOD Set 2.3: A 44 SER OG : rot -34:sc= 0.273 USER MOD Single : A 31 GLN :FLIP amide:sc= -0.178 F(o=-0.95,f=-0.18) USER MOD Single : A 38 THR OG1 : rot 34:sc= 0.143 USER MOD Single : A 47 SER OG : rot 180:sc= -0.593 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 -159:sc= 0 (180deg=-0.466) USER MOD Single : A 54 SER OG : rot 73:sc= 0.87 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= -0.11 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 87:sc= 0.00509 USER MOD Single : A 75 LYS NZ :NH3+ 155:sc= 0.401 (180deg=0.109) USER MOD Single : A 77 SER OG : rot 90:sc= 0.591 USER MOD Single : A 87 MET CE :methyl -140:sc= -0.545 (180deg=-2.91!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -5.274 1.062 10.962 1.00 0.00 N ATOM 73 CA GLN A 25 -4.834 1.140 9.570 1.00 0.00 C ATOM 74 C GLN A 25 -5.670 0.240 8.654 1.00 0.00 C ATOM 75 O GLN A 25 -6.246 -0.766 9.083 1.00 0.00 O ATOM 76 CB GLN A 25 -3.328 0.756 9.492 1.00 0.00 C ATOM 77 CG GLN A 25 -2.929 -0.604 10.115 1.00 0.00 C ATOM 78 CD GLN A 25 -1.413 -0.859 10.087 1.00 0.00 C ATOM 79 OE1 GLN A 25 -0.610 0.077 10.109 1.00 0.00 O ATOM 80 NE2 GLN A 25 -1.007 -2.123 10.060 1.00 0.00 N ATOM 0 HA GLN A 25 -4.974 2.163 9.219 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.031 0.751 8.443 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.750 1.539 9.983 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.278 -0.641 11.147 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.436 -1.406 9.578 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.692 -2.878 10.042 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.010 -2.338 10.057 1.00 0.00 H new ATOM 89 N LEU A 26 -5.675 0.620 7.374 1.00 0.00 N ATOM 90 CA LEU A 26 -6.634 0.158 6.377 1.00 0.00 C ATOM 91 C LEU A 26 -6.060 -1.068 5.652 1.00 0.00 C ATOM 92 O LEU A 26 -4.925 -1.018 5.165 1.00 0.00 O ATOM 93 CB LEU A 26 -6.939 1.303 5.359 1.00 0.00 C ATOM 94 CG LEU A 26 -7.335 2.698 5.961 1.00 0.00 C ATOM 95 CD1 LEU A 26 -7.738 3.690 4.848 1.00 0.00 C ATOM 96 CD2 LEU A 26 -8.450 2.572 7.030 1.00 0.00 C ATOM 0 H LEU A 26 -4.992 1.276 6.996 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.566 -0.122 6.868 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.060 1.442 4.730 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.748 0.972 4.708 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.453 3.095 6.463 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.007 4.647 5.294 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.900 3.831 4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.591 3.293 4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.693 3.560 7.420 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.339 2.131 6.579 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.103 1.936 7.844 1.00 0.00 H new ATOM 108 N GLN A 27 -6.842 -2.158 5.589 1.00 0.00 N ATOM 109 CA GLN A 27 -6.422 -3.397 4.912 1.00 0.00 C ATOM 110 C GLN A 27 -6.725 -3.247 3.409 1.00 0.00 C ATOM 111 O GLN A 27 -7.872 -3.398 2.962 1.00 0.00 O ATOM 112 CB GLN A 27 -7.180 -4.601 5.528 1.00 0.00 C ATOM 113 CG GLN A 27 -7.121 -4.667 7.070 1.00 0.00 C ATOM 114 CD GLN A 27 -8.108 -5.672 7.663 1.00 0.00 C ATOM 115 OE1 GLN A 27 -7.782 -6.840 7.869 1.00 0.00 O ATOM 116 NE2 GLN A 27 -9.334 -5.228 7.911 1.00 0.00 N ATOM 0 H GLN A 27 -7.774 -2.206 6.001 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.355 -3.575 5.043 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.224 -4.556 5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.766 -5.523 5.120 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.110 -4.934 7.378 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.328 -3.678 7.479 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.570 -4.253 7.728 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.040 -5.862 8.284 1.00 0.00 H new ATOM 125 N LEU A 28 -5.683 -2.919 2.641 1.00 0.00 N ATOM 126 CA LEU A 28 -5.791 -2.581 1.214 1.00 0.00 C ATOM 127 C LEU A 28 -5.147 -3.689 0.372 1.00 0.00 C ATOM 128 O LEU A 28 -4.011 -4.105 0.640 1.00 0.00 O ATOM 129 CB LEU A 28 -5.076 -1.226 0.962 1.00 0.00 C ATOM 130 CG LEU A 28 -5.564 -0.043 1.858 1.00 0.00 C ATOM 131 CD1 LEU A 28 -4.741 1.232 1.617 1.00 0.00 C ATOM 132 CD2 LEU A 28 -7.071 0.216 1.667 1.00 0.00 C ATOM 0 H LEU A 28 -4.727 -2.879 2.994 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.839 -2.493 0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.006 -1.363 1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.212 -0.950 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.406 -0.335 2.896 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.112 2.031 2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.693 1.038 1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.833 1.533 0.573 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.381 1.045 2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.268 0.466 0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.631 -0.679 1.938 1.00 0.00 H new ATOM 144 N ARG A 29 -5.869 -4.156 -0.645 1.00 0.00 N ATOM 145 CA ARG A 29 -5.422 -5.262 -1.503 1.00 0.00 C ATOM 146 C ARG A 29 -4.827 -4.704 -2.807 1.00 0.00 C ATOM 147 O ARG A 29 -5.532 -4.107 -3.614 1.00 0.00 O ATOM 148 CB ARG A 29 -6.616 -6.204 -1.768 1.00 0.00 C ATOM 149 CG ARG A 29 -7.233 -6.799 -0.476 1.00 0.00 C ATOM 150 CD ARG A 29 -8.614 -7.427 -0.721 1.00 0.00 C ATOM 151 NE ARG A 29 -9.587 -6.407 -1.174 1.00 0.00 N ATOM 152 CZ ARG A 29 -10.495 -6.564 -2.147 1.00 0.00 C ATOM 153 NH1 ARG A 29 -10.555 -7.682 -2.861 1.00 0.00 N ATOM 154 NH2 ARG A 29 -11.326 -5.576 -2.415 1.00 0.00 N ATOM 0 H ARG A 29 -6.782 -3.781 -0.901 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.638 -5.836 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.387 -5.657 -2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.289 -7.019 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.560 -7.555 -0.070 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.322 -6.014 0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.532 -8.215 -1.470 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.973 -7.895 0.196 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.564 -5.503 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.902 -8.443 -2.673 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.254 -7.780 -3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.272 -4.706 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.022 -5.681 -3.153 1.00 0.00 H new ATOM 168 N VAL A 30 -3.512 -4.878 -2.964 1.00 0.00 N ATOM 169 CA VAL A 30 -2.766 -4.477 -4.175 1.00 0.00 C ATOM 170 C VAL A 30 -2.523 -5.710 -5.057 1.00 0.00 C ATOM 171 O VAL A 30 -1.866 -6.666 -4.644 1.00 0.00 O ATOM 172 CB VAL A 30 -1.403 -3.742 -3.827 1.00 0.00 C ATOM 173 CG1 VAL A 30 -1.635 -2.243 -3.580 1.00 0.00 C ATOM 174 CG2 VAL A 30 -0.691 -4.371 -2.606 1.00 0.00 C ATOM 0 H VAL A 30 -2.923 -5.305 -2.250 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.371 -3.755 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.752 -3.867 -4.692 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.686 -1.762 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.059 -1.788 -4.475 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.325 -2.114 -2.746 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.236 -3.833 -2.408 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.341 -4.307 -1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.466 -5.417 -2.815 1.00 0.00 H new ATOM 184 N GLN A 31 -3.043 -5.675 -6.291 1.00 0.00 N ATOM 185 CA GLN A 31 -3.002 -6.825 -7.205 1.00 0.00 C ATOM 186 C GLN A 31 -2.311 -6.403 -8.494 1.00 0.00 C ATOM 187 O GLN A 31 -2.632 -5.338 -9.034 1.00 0.00 O ATOM 188 CB GLN A 31 -4.421 -7.359 -7.534 1.00 0.00 C ATOM 189 CG GLN A 31 -5.183 -7.953 -6.331 1.00 0.00 C ATOM 190 CD GLN A 31 -6.442 -8.742 -6.715 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.405 -9.455 -7.838 1.00 0.00 O flip ATOM 192 NE2 GLN A 31 -7.427 -8.758 -5.981 1.00 0.00 N flip ATOM 0 H GLN A 31 -3.502 -4.853 -6.683 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.453 -7.629 -6.714 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.012 -6.545 -7.955 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.336 -8.124 -8.306 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -4.511 -8.609 -5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.466 -7.144 -5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.434 -8.204 -5.125 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -8.238 -9.326 -6.228 1.00 0.00 H new ATOM 201 N GLY A 32 -1.385 -7.254 -8.989 1.00 0.00 N ATOM 202 CA GLY A 32 -0.744 -7.031 -10.289 1.00 0.00 C ATOM 203 C GLY A 32 -1.755 -7.148 -11.422 1.00 0.00 C ATOM 204 O GLY A 32 -2.813 -7.760 -11.229 1.00 0.00 O ATOM 0 H GLY A 32 -1.071 -8.095 -8.505 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.284 -6.043 -10.307 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.056 -7.757 -10.434 1.00 0.00 H new ATOM 302 N THR A 38 -2.104 -11.596 -6.226 1.00 0.00 N ATOM 303 CA THR A 38 -2.695 -10.818 -5.130 1.00 0.00 C ATOM 304 C THR A 38 -1.671 -10.658 -3.985 1.00 0.00 C ATOM 305 O THR A 38 -1.072 -11.641 -3.537 1.00 0.00 O ATOM 306 CB THR A 38 -3.993 -11.523 -4.599 1.00 0.00 C ATOM 307 OG1 THR A 38 -4.892 -11.748 -5.700 1.00 0.00 O ATOM 308 CG2 THR A 38 -4.711 -10.700 -3.506 1.00 0.00 C ATOM 0 HA THR A 38 -2.964 -9.831 -5.506 1.00 0.00 H new ATOM 0 HB THR A 38 -3.693 -12.468 -4.146 1.00 0.00 H new ATOM 0 HG1 THR A 38 -4.375 -11.931 -6.512 1.00 0.00 H new ATOM 0 HG21 THR A 38 -5.602 -11.234 -3.175 1.00 0.00 H new ATOM 0 HG22 THR A 38 -4.039 -10.555 -2.660 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.999 -9.730 -3.911 1.00 0.00 H new ATOM 316 N LEU A 39 -1.468 -9.406 -3.544 1.00 0.00 N ATOM 317 CA LEU A 39 -0.609 -9.054 -2.396 1.00 0.00 C ATOM 318 C LEU A 39 -1.456 -8.145 -1.487 1.00 0.00 C ATOM 319 O LEU A 39 -1.941 -7.117 -1.940 1.00 0.00 O ATOM 320 CB LEU A 39 0.701 -8.352 -2.914 1.00 0.00 C ATOM 321 CG LEU A 39 1.982 -8.332 -1.990 1.00 0.00 C ATOM 322 CD1 LEU A 39 1.872 -7.369 -0.792 1.00 0.00 C ATOM 323 CD2 LEU A 39 2.370 -9.757 -1.537 1.00 0.00 C ATOM 0 H LEU A 39 -1.903 -8.594 -3.981 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.281 -9.927 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.981 -8.831 -3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.449 -7.318 -3.147 1.00 0.00 H new ATOM 0 HG LEU A 39 2.787 -7.936 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.790 -7.412 -0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.720 -6.352 -1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.028 -7.661 -0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.255 -9.709 -0.903 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.546 -10.198 -0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.583 -10.371 -2.412 1.00 0.00 H new ATOM 335 N GLU A 40 -1.675 -8.534 -0.224 1.00 0.00 N ATOM 336 CA GLU A 40 -2.549 -7.765 0.697 1.00 0.00 C ATOM 337 C GLU A 40 -1.703 -7.164 1.836 1.00 0.00 C ATOM 338 O GLU A 40 -0.940 -7.867 2.509 1.00 0.00 O ATOM 339 CB GLU A 40 -3.712 -8.646 1.231 1.00 0.00 C ATOM 340 CG GLU A 40 -3.280 -9.826 2.122 1.00 0.00 C ATOM 341 CD GLU A 40 -4.466 -10.635 2.677 1.00 0.00 C ATOM 342 OE1 GLU A 40 -4.990 -11.520 1.963 1.00 0.00 O ATOM 343 OE2 GLU A 40 -4.908 -10.367 3.816 1.00 0.00 O ATOM 0 H GLU A 40 -1.265 -9.371 0.190 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.010 -6.943 0.150 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.396 -8.014 1.798 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.271 -9.038 0.381 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -2.634 -10.489 1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.687 -9.446 2.954 1.00 0.00 H new ATOM 350 N VAL A 41 -1.818 -5.843 1.992 1.00 0.00 N ATOM 351 CA VAL A 41 -1.023 -5.035 2.939 1.00 0.00 C ATOM 352 C VAL A 41 -1.937 -4.089 3.746 1.00 0.00 C ATOM 353 O VAL A 41 -2.964 -3.629 3.247 1.00 0.00 O ATOM 354 CB VAL A 41 0.088 -4.220 2.149 1.00 0.00 C ATOM 355 CG1 VAL A 41 -0.509 -3.535 0.898 1.00 0.00 C ATOM 356 CG2 VAL A 41 0.823 -3.184 3.049 1.00 0.00 C ATOM 0 H VAL A 41 -2.481 -5.286 1.453 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.528 -5.700 3.646 1.00 0.00 H new ATOM 0 HB VAL A 41 0.835 -4.945 1.825 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.274 -2.984 0.376 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.925 -4.291 0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.297 -2.846 1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.571 -2.655 2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.102 -2.469 3.445 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.311 -3.701 3.875 1.00 0.00 H new ATOM 366 N SER A 42 -1.543 -3.806 5.002 1.00 0.00 N ATOM 367 CA SER A 42 -2.248 -2.849 5.864 1.00 0.00 C ATOM 368 C SER A 42 -1.458 -1.516 5.891 1.00 0.00 C ATOM 369 O SER A 42 -0.391 -1.411 6.512 1.00 0.00 O ATOM 370 CB SER A 42 -2.429 -3.462 7.276 1.00 0.00 C ATOM 371 OG SER A 42 -1.199 -3.931 7.807 1.00 0.00 O ATOM 0 H SER A 42 -0.729 -4.235 5.443 1.00 0.00 H new ATOM 0 HA SER A 42 -3.244 -2.636 5.475 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.853 -2.714 7.946 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.141 -4.285 7.227 1.00 0.00 H new ATOM 0 HG SER A 42 -0.482 -3.305 7.573 1.00 0.00 H new ATOM 377 N LEU A 43 -2.002 -0.523 5.172 1.00 0.00 N ATOM 378 CA LEU A 43 -1.439 0.843 5.080 1.00 0.00 C ATOM 379 C LEU A 43 -2.040 1.746 6.159 1.00 0.00 C ATOM 380 O LEU A 43 -3.256 1.763 6.339 1.00 0.00 O ATOM 381 CB LEU A 43 -1.694 1.448 3.668 1.00 0.00 C ATOM 382 CG LEU A 43 -1.337 2.967 3.477 1.00 0.00 C ATOM 383 CD1 LEU A 43 0.124 3.260 3.836 1.00 0.00 C ATOM 384 CD2 LEU A 43 -1.634 3.439 2.046 1.00 0.00 C ATOM 0 H LEU A 43 -2.857 -0.642 4.629 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.363 0.779 5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.123 0.870 2.942 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.748 1.313 3.425 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.973 3.525 4.164 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.329 4.321 3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.303 2.996 4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.781 2.672 3.195 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.375 4.493 1.950 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.044 2.855 1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.694 3.304 1.831 1.00 0.00 H new ATOM 396 N SER A 44 -1.184 2.543 6.824 1.00 0.00 N ATOM 397 CA SER A 44 -1.608 3.466 7.877 1.00 0.00 C ATOM 398 C SER A 44 -2.320 4.669 7.236 1.00 0.00 C ATOM 399 O SER A 44 -1.860 5.197 6.217 1.00 0.00 O ATOM 400 CB SER A 44 -0.394 3.901 8.718 1.00 0.00 C ATOM 401 OG SER A 44 0.315 2.772 9.208 1.00 0.00 O ATOM 0 H SER A 44 -0.181 2.561 6.642 1.00 0.00 H new ATOM 0 HA SER A 44 -2.309 2.972 8.549 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.270 4.518 8.113 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.727 4.517 9.553 1.00 0.00 H new ATOM 0 HG SER A 44 -0.316 2.046 9.396 1.00 0.00 H new ATOM 407 N ARG A 45 -3.443 5.083 7.839 1.00 0.00 N ATOM 408 CA ARG A 45 -4.376 6.056 7.231 1.00 0.00 C ATOM 409 C ARG A 45 -3.802 7.498 7.196 1.00 0.00 C ATOM 410 O ARG A 45 -4.310 8.357 6.462 1.00 0.00 O ATOM 411 CB ARG A 45 -5.743 5.973 7.962 1.00 0.00 C ATOM 412 CG ARG A 45 -5.705 6.303 9.477 1.00 0.00 C ATOM 413 CD ARG A 45 -6.973 5.838 10.224 1.00 0.00 C ATOM 414 NE ARG A 45 -8.225 6.294 9.586 1.00 0.00 N ATOM 415 CZ ARG A 45 -9.351 5.563 9.472 1.00 0.00 C ATOM 416 NH1 ARG A 45 -9.407 4.313 9.931 1.00 0.00 N ATOM 417 NH2 ARG A 45 -10.415 6.088 8.881 1.00 0.00 N ATOM 0 H ARG A 45 -3.734 4.757 8.760 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.522 5.791 6.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.439 6.656 7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.143 4.967 7.836 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.831 5.830 9.925 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.587 7.379 9.607 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.976 4.749 10.278 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.939 6.208 11.249 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.238 7.238 9.201 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.590 3.896 10.377 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.267 3.773 9.837 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -10.378 7.040 8.516 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.271 5.540 8.791 1.00 0.00 H new ATOM 431 N ASP A 46 -2.738 7.733 7.986 1.00 0.00 N ATOM 432 CA ASP A 46 -1.955 8.990 7.968 1.00 0.00 C ATOM 433 C ASP A 46 -0.758 8.863 7.000 1.00 0.00 C ATOM 434 O ASP A 46 -0.394 9.836 6.336 1.00 0.00 O ATOM 435 CB ASP A 46 -1.458 9.336 9.401 1.00 0.00 C ATOM 436 CG ASP A 46 -0.560 10.592 9.467 1.00 0.00 C ATOM 437 OD1 ASP A 46 -1.091 11.719 9.355 1.00 0.00 O ATOM 438 OD2 ASP A 46 0.675 10.457 9.638 1.00 0.00 O ATOM 0 H ASP A 46 -2.392 7.052 8.662 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.599 9.797 7.619 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.322 9.485 10.048 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -0.905 8.485 9.798 1.00 0.00 H new ATOM 443 N SER A 47 -0.144 7.659 6.947 1.00 0.00 N ATOM 444 CA SER A 47 0.981 7.358 6.045 1.00 0.00 C ATOM 445 C SER A 47 0.533 7.381 4.561 1.00 0.00 C ATOM 446 O SER A 47 -0.590 6.967 4.251 1.00 0.00 O ATOM 447 CB SER A 47 1.579 5.974 6.389 1.00 0.00 C ATOM 448 OG SER A 47 2.038 5.926 7.729 1.00 0.00 O ATOM 0 H SER A 47 -0.419 6.870 7.532 1.00 0.00 H new ATOM 0 HA SER A 47 1.740 8.128 6.184 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.826 5.202 6.233 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.405 5.755 5.712 1.00 0.00 H new ATOM 0 HG SER A 47 2.409 5.038 7.916 1.00 0.00 H new ATOM 454 N PRO A 48 1.402 7.881 3.627 1.00 0.00 N ATOM 455 CA PRO A 48 1.101 7.886 2.184 1.00 0.00 C ATOM 456 C PRO A 48 1.149 6.494 1.557 1.00 0.00 C ATOM 457 O PRO A 48 1.749 5.567 2.106 1.00 0.00 O ATOM 458 CB PRO A 48 2.178 8.808 1.541 1.00 0.00 C ATOM 459 CG PRO A 48 3.105 9.221 2.649 1.00 0.00 C ATOM 460 CD PRO A 48 2.716 8.484 3.920 1.00 0.00 C ATOM 0 HA PRO A 48 0.084 8.240 2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.722 8.281 0.757 1.00 0.00 H new ATOM 0 HB3 PRO A 48 1.716 9.679 1.077 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.137 8.992 2.382 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.048 10.298 2.806 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.452 7.721 4.174 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.657 9.166 4.769 1.00 0.00 H new ATOM 468 N LEU A 49 0.541 6.406 0.370 1.00 0.00 N ATOM 469 CA LEU A 49 0.532 5.213 -0.478 1.00 0.00 C ATOM 470 C LEU A 49 1.952 4.735 -0.800 1.00 0.00 C ATOM 471 O LEU A 49 2.127 3.557 -1.039 1.00 0.00 O ATOM 472 CB LEU A 49 -0.276 5.486 -1.792 1.00 0.00 C ATOM 473 CG LEU A 49 -1.836 5.391 -1.706 1.00 0.00 C ATOM 474 CD1 LEU A 49 -2.296 3.928 -1.612 1.00 0.00 C ATOM 475 CD2 LEU A 49 -2.397 6.219 -0.543 1.00 0.00 C ATOM 0 H LEU A 49 0.027 7.187 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 49 0.040 4.414 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.017 6.484 -2.146 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.064 4.781 -2.550 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.236 5.815 -2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.384 3.892 -1.553 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.962 3.384 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.869 3.469 -0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.483 6.125 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.981 5.855 0.397 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.126 7.266 -0.678 1.00 0.00 H new ATOM 487 N LYS A 50 2.960 5.638 -0.787 1.00 0.00 N ATOM 488 CA LYS A 50 4.354 5.284 -1.120 1.00 0.00 C ATOM 489 C LYS A 50 4.937 4.179 -0.216 1.00 0.00 C ATOM 490 O LYS A 50 5.688 3.335 -0.704 1.00 0.00 O ATOM 491 CB LYS A 50 5.272 6.528 -1.097 1.00 0.00 C ATOM 492 CG LYS A 50 5.501 7.179 0.287 1.00 0.00 C ATOM 493 CD LYS A 50 6.586 8.278 0.236 1.00 0.00 C ATOM 494 CE LYS A 50 6.756 9.028 1.565 1.00 0.00 C ATOM 495 NZ LYS A 50 7.858 10.018 1.507 1.00 0.00 N ATOM 0 H LYS A 50 2.830 6.621 -0.548 1.00 0.00 H new ATOM 0 HA LYS A 50 4.320 4.882 -2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.241 6.247 -1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.849 7.279 -1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.566 7.609 0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.794 6.413 1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.538 7.826 -0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.332 8.993 -0.547 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.825 9.536 1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.954 8.312 2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.939 10.502 2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.751 9.531 1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.658 10.717 0.763 1.00 0.00 H new ATOM 509 N THR A 51 4.603 4.176 1.094 1.00 0.00 N ATOM 510 CA THR A 51 5.105 3.132 2.011 1.00 0.00 C ATOM 511 C THR A 51 4.437 1.762 1.707 1.00 0.00 C ATOM 512 O THR A 51 5.054 0.706 1.883 1.00 0.00 O ATOM 513 CB THR A 51 4.953 3.515 3.523 1.00 0.00 C ATOM 514 OG1 THR A 51 5.602 2.534 4.349 1.00 0.00 O ATOM 515 CG2 THR A 51 3.502 3.650 3.970 1.00 0.00 C ATOM 0 H THR A 51 3.999 4.872 1.532 1.00 0.00 H new ATOM 0 HA THR A 51 6.176 3.046 1.827 1.00 0.00 H new ATOM 0 HB THR A 51 5.423 4.492 3.636 1.00 0.00 H new ATOM 0 HG1 THR A 51 5.503 2.783 5.292 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.470 3.916 5.026 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.012 4.428 3.385 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.985 2.702 3.819 1.00 0.00 H new ATOM 523 N LEU A 52 3.173 1.809 1.220 1.00 0.00 N ATOM 524 CA LEU A 52 2.429 0.628 0.718 1.00 0.00 C ATOM 525 C LEU A 52 3.054 0.117 -0.601 1.00 0.00 C ATOM 526 O LEU A 52 3.157 -1.094 -0.813 1.00 0.00 O ATOM 527 CB LEU A 52 0.915 1.002 0.551 1.00 0.00 C ATOM 528 CG LEU A 52 0.017 0.100 -0.392 1.00 0.00 C ATOM 529 CD1 LEU A 52 -1.408 -0.067 0.176 1.00 0.00 C ATOM 530 CD2 LEU A 52 -0.058 0.674 -1.838 1.00 0.00 C ATOM 0 H LEU A 52 2.637 2.675 1.164 1.00 0.00 H new ATOM 0 HA LEU A 52 2.498 -0.188 1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.461 1.001 1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.865 2.025 0.178 1.00 0.00 H new ATOM 0 HG LEU A 52 0.495 -0.879 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.997 -0.691 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -1.356 -0.539 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.880 0.911 0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.683 0.027 -2.454 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -0.488 1.675 -1.810 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.945 0.722 -2.263 1.00 0.00 H new ATOM 542 N MET A 53 3.443 1.068 -1.475 1.00 0.00 N ATOM 543 CA MET A 53 4.154 0.793 -2.747 1.00 0.00 C ATOM 544 C MET A 53 5.461 0.053 -2.467 1.00 0.00 C ATOM 545 O MET A 53 5.756 -0.963 -3.097 1.00 0.00 O ATOM 546 CB MET A 53 4.455 2.111 -3.521 1.00 0.00 C ATOM 547 CG MET A 53 3.216 2.911 -3.916 1.00 0.00 C ATOM 548 SD MET A 53 3.630 4.478 -4.707 1.00 0.00 S ATOM 549 CE MET A 53 2.005 5.188 -4.946 1.00 0.00 C ATOM 0 H MET A 53 3.272 2.061 -1.318 1.00 0.00 H new ATOM 0 HA MET A 53 3.507 0.171 -3.366 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.097 2.741 -2.905 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.017 1.868 -4.422 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.604 2.316 -4.594 1.00 0.00 H new ATOM 0 HG3 MET A 53 2.613 3.104 -3.028 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.050 5.945 -5.729 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.305 4.405 -5.239 1.00 0.00 H new ATOM 0 HE3 MET A 53 1.668 5.647 -4.016 1.00 0.00 H new ATOM 559 N SER A 54 6.177 0.565 -1.449 1.00 0.00 N ATOM 560 CA SER A 54 7.455 0.025 -0.991 1.00 0.00 C ATOM 561 C SER A 54 7.267 -1.377 -0.383 1.00 0.00 C ATOM 562 O SER A 54 8.105 -2.249 -0.571 1.00 0.00 O ATOM 563 CB SER A 54 8.096 0.989 0.037 1.00 0.00 C ATOM 564 OG SER A 54 8.330 2.267 -0.535 1.00 0.00 O ATOM 0 H SER A 54 5.872 1.380 -0.917 1.00 0.00 H new ATOM 0 HA SER A 54 8.124 -0.069 -1.847 1.00 0.00 H new ATOM 0 HB2 SER A 54 7.441 1.089 0.903 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.036 0.570 0.395 1.00 0.00 H new ATOM 0 HG SER A 54 7.477 2.737 -0.645 1.00 0.00 H new ATOM 570 N HIS A 55 6.133 -1.586 0.309 1.00 0.00 N ATOM 571 CA HIS A 55 5.822 -2.861 0.977 1.00 0.00 C ATOM 572 C HIS A 55 5.557 -3.966 -0.074 1.00 0.00 C ATOM 573 O HIS A 55 6.086 -5.072 0.041 1.00 0.00 O ATOM 574 CB HIS A 55 4.598 -2.674 1.916 1.00 0.00 C ATOM 575 CG HIS A 55 4.381 -3.797 2.906 1.00 0.00 C ATOM 576 ND1 HIS A 55 4.624 -3.660 4.259 1.00 0.00 N ATOM 577 CD2 HIS A 55 3.931 -5.067 2.742 1.00 0.00 C ATOM 578 CE1 HIS A 55 4.336 -4.787 4.878 1.00 0.00 C ATOM 579 NE2 HIS A 55 3.915 -5.653 3.982 1.00 0.00 N ATOM 0 H HIS A 55 5.408 -0.877 0.420 1.00 0.00 H new ATOM 0 HA HIS A 55 6.675 -3.172 1.580 1.00 0.00 H new ATOM 0 HB2 HIS A 55 4.719 -1.741 2.467 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.702 -2.569 1.305 1.00 0.00 H new ATOM 0 HD2 HIS A 55 3.640 -5.529 1.810 1.00 0.00 H new ATOM 0 HE1 HIS A 55 4.430 -4.968 5.939 1.00 0.00 H new ATOM 0 HE2 HIS A 55 3.623 -6.610 4.178 1.00 0.00 H new ATOM 588 N TYR A 56 4.719 -3.631 -1.079 1.00 0.00 N ATOM 589 CA TYR A 56 4.378 -4.517 -2.218 1.00 0.00 C ATOM 590 C TYR A 56 5.642 -5.023 -2.951 1.00 0.00 C ATOM 591 O TYR A 56 5.867 -6.243 -3.060 1.00 0.00 O ATOM 592 CB TYR A 56 3.447 -3.750 -3.214 1.00 0.00 C ATOM 593 CG TYR A 56 3.075 -4.529 -4.506 1.00 0.00 C ATOM 594 CD1 TYR A 56 1.975 -5.384 -4.539 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.834 -4.418 -5.680 1.00 0.00 C ATOM 596 CE1 TYR A 56 1.642 -6.096 -5.673 1.00 0.00 C ATOM 597 CE2 TYR A 56 3.507 -5.136 -6.816 1.00 0.00 C ATOM 598 CZ TYR A 56 2.408 -5.971 -6.806 1.00 0.00 C ATOM 599 OH TYR A 56 2.074 -6.688 -7.938 1.00 0.00 O ATOM 0 H TYR A 56 4.253 -2.725 -1.124 1.00 0.00 H new ATOM 0 HA TYR A 56 3.858 -5.391 -1.824 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.528 -3.482 -2.693 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.936 -2.818 -3.499 1.00 0.00 H new ATOM 0 HD1 TYR A 56 1.367 -5.492 -3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.690 -3.760 -5.697 1.00 0.00 H new ATOM 0 HE1 TYR A 56 0.782 -6.749 -5.670 1.00 0.00 H new ATOM 0 HE2 TYR A 56 4.109 -5.044 -7.708 1.00 0.00 H new ATOM 0 HH TYR A 56 2.714 -6.488 -8.653 1.00 0.00 H new ATOM 609 N GLU A 57 6.435 -4.053 -3.458 1.00 0.00 N ATOM 610 CA GLU A 57 7.615 -4.343 -4.291 1.00 0.00 C ATOM 611 C GLU A 57 8.674 -5.152 -3.507 1.00 0.00 C ATOM 612 O GLU A 57 9.159 -6.173 -3.999 1.00 0.00 O ATOM 613 CB GLU A 57 8.215 -3.048 -4.912 1.00 0.00 C ATOM 614 CG GLU A 57 8.621 -1.981 -3.894 1.00 0.00 C ATOM 615 CD GLU A 57 9.287 -0.750 -4.512 1.00 0.00 C ATOM 616 OE1 GLU A 57 10.524 -0.749 -4.660 1.00 0.00 O ATOM 617 OE2 GLU A 57 8.584 0.228 -4.850 1.00 0.00 O ATOM 0 H GLU A 57 6.274 -3.058 -3.301 1.00 0.00 H new ATOM 0 HA GLU A 57 7.283 -4.966 -5.121 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.089 -3.317 -5.505 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.485 -2.618 -5.598 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.735 -1.664 -3.343 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.304 -2.426 -3.170 1.00 0.00 H new ATOM 624 N GLU A 58 8.976 -4.725 -2.267 1.00 0.00 N ATOM 625 CA GLU A 58 9.977 -5.398 -1.415 1.00 0.00 C ATOM 626 C GLU A 58 9.548 -6.824 -1.013 1.00 0.00 C ATOM 627 O GLU A 58 10.411 -7.705 -0.891 1.00 0.00 O ATOM 628 CB GLU A 58 10.300 -4.544 -0.159 1.00 0.00 C ATOM 629 CG GLU A 58 11.072 -3.238 -0.455 1.00 0.00 C ATOM 630 CD GLU A 58 12.459 -3.471 -1.075 1.00 0.00 C ATOM 631 OE1 GLU A 58 13.407 -3.813 -0.335 1.00 0.00 O ATOM 632 OE2 GLU A 58 12.613 -3.337 -2.308 1.00 0.00 O ATOM 0 H GLU A 58 8.539 -3.913 -1.830 1.00 0.00 H new ATOM 0 HA GLU A 58 10.884 -5.496 -2.012 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.366 -4.293 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.885 -5.148 0.535 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.480 -2.621 -1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.187 -2.676 0.472 1.00 0.00 H new ATOM 639 N ALA A 59 8.226 -7.047 -0.805 1.00 0.00 N ATOM 640 CA ALA A 59 7.665 -8.375 -0.454 1.00 0.00 C ATOM 641 C ALA A 59 8.050 -9.463 -1.479 1.00 0.00 C ATOM 642 O ALA A 59 8.499 -10.553 -1.105 1.00 0.00 O ATOM 643 CB ALA A 59 6.130 -8.286 -0.333 1.00 0.00 C ATOM 0 H ALA A 59 7.521 -6.313 -0.876 1.00 0.00 H new ATOM 0 HA ALA A 59 8.094 -8.664 0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 59 5.728 -9.266 -0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.867 -7.570 0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 59 5.708 -7.960 -1.284 1.00 0.00 H new ATOM 756 N LEU A 67 6.677 -0.773 -10.969 1.00 0.00 N ATOM 757 CA LEU A 67 5.275 -0.825 -11.403 1.00 0.00 C ATOM 758 C LEU A 67 4.507 0.443 -10.966 1.00 0.00 C ATOM 759 O LEU A 67 5.004 1.246 -10.165 1.00 0.00 O ATOM 760 CB LEU A 67 4.590 -2.153 -10.885 1.00 0.00 C ATOM 761 CG LEU A 67 4.975 -2.736 -9.456 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.364 -3.390 -9.424 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.854 -1.692 -8.340 1.00 0.00 C ATOM 0 HA LEU A 67 5.245 -0.844 -12.492 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.513 -1.986 -10.888 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.794 -2.932 -11.620 1.00 0.00 H new ATOM 0 HG LEU A 67 4.240 -3.519 -9.268 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.566 -3.767 -8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.394 -4.216 -10.135 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.120 -2.652 -9.693 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.129 -2.144 -7.387 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.521 -0.856 -8.550 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.826 -1.332 -8.288 1.00 0.00 H new ATOM 775 N SER A 68 3.286 0.598 -11.503 1.00 0.00 N ATOM 776 CA SER A 68 2.386 1.728 -11.197 1.00 0.00 C ATOM 777 C SER A 68 1.252 1.274 -10.261 1.00 0.00 C ATOM 778 O SER A 68 1.047 0.075 -10.067 1.00 0.00 O ATOM 779 CB SER A 68 1.817 2.298 -12.514 1.00 0.00 C ATOM 780 OG SER A 68 2.860 2.709 -13.382 1.00 0.00 O ATOM 0 H SER A 68 2.889 -0.064 -12.170 1.00 0.00 H new ATOM 0 HA SER A 68 2.947 2.510 -10.685 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.205 1.543 -13.007 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.165 3.144 -12.297 1.00 0.00 H new ATOM 0 HG SER A 68 2.475 3.065 -14.210 1.00 0.00 H new ATOM 786 N PHE A 69 0.533 2.251 -9.680 1.00 0.00 N ATOM 787 CA PHE A 69 -0.583 2.032 -8.736 1.00 0.00 C ATOM 788 C PHE A 69 -1.733 2.974 -9.107 1.00 0.00 C ATOM 789 O PHE A 69 -1.514 4.175 -9.318 1.00 0.00 O ATOM 790 CB PHE A 69 -0.155 2.289 -7.258 1.00 0.00 C ATOM 791 CG PHE A 69 0.773 1.231 -6.663 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.135 1.242 -6.938 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.286 0.232 -5.818 1.00 0.00 C ATOM 794 CE1 PHE A 69 2.971 0.293 -6.403 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.134 -0.719 -5.282 1.00 0.00 C ATOM 796 CZ PHE A 69 2.474 -0.686 -5.573 1.00 0.00 C ATOM 0 H PHE A 69 0.714 3.239 -9.857 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.896 0.991 -8.811 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.340 3.258 -7.202 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -1.052 2.353 -6.641 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.542 2.008 -7.582 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.767 0.202 -5.580 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.026 0.315 -6.635 1.00 0.00 H new ATOM 0 HE2 PHE A 69 0.741 -1.488 -4.634 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.138 -1.427 -5.152 1.00 0.00 H new ATOM 806 N PHE A 70 -2.945 2.411 -9.233 1.00 0.00 N ATOM 807 CA PHE A 70 -4.174 3.175 -9.528 1.00 0.00 C ATOM 808 C PHE A 70 -5.274 2.874 -8.492 1.00 0.00 C ATOM 809 O PHE A 70 -5.510 1.719 -8.138 1.00 0.00 O ATOM 810 CB PHE A 70 -4.676 2.865 -10.967 1.00 0.00 C ATOM 811 CG PHE A 70 -3.765 3.404 -12.076 1.00 0.00 C ATOM 812 CD1 PHE A 70 -2.664 2.671 -12.524 1.00 0.00 C ATOM 813 CD2 PHE A 70 -4.012 4.644 -12.670 1.00 0.00 C ATOM 814 CE1 PHE A 70 -1.841 3.158 -13.521 1.00 0.00 C ATOM 815 CE2 PHE A 70 -3.187 5.130 -13.668 1.00 0.00 C ATOM 816 CZ PHE A 70 -2.105 4.385 -14.096 1.00 0.00 C ATOM 0 H PHE A 70 -3.104 1.408 -9.133 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.936 4.237 -9.466 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.772 1.785 -11.082 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.673 3.288 -11.092 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -2.452 1.708 -12.084 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.859 5.231 -12.346 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -0.991 2.579 -13.851 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -3.389 6.093 -14.113 1.00 0.00 H new ATOM 0 HZ PHE A 70 -1.466 4.763 -14.880 1.00 0.00 H new ATOM 826 N PHE A 71 -5.915 3.950 -8.005 1.00 0.00 N ATOM 827 CA PHE A 71 -7.104 3.892 -7.141 1.00 0.00 C ATOM 828 C PHE A 71 -8.179 4.809 -7.739 1.00 0.00 C ATOM 829 O PHE A 71 -7.969 6.020 -7.813 1.00 0.00 O ATOM 830 CB PHE A 71 -6.770 4.317 -5.677 1.00 0.00 C ATOM 831 CG PHE A 71 -8.013 4.581 -4.806 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.767 3.531 -4.279 1.00 0.00 C ATOM 833 CD2 PHE A 71 -8.443 5.888 -4.542 1.00 0.00 C ATOM 834 CE1 PHE A 71 -9.894 3.785 -3.520 1.00 0.00 C ATOM 835 CE2 PHE A 71 -9.569 6.128 -3.781 1.00 0.00 C ATOM 836 CZ PHE A 71 -10.294 5.078 -3.272 1.00 0.00 C ATOM 0 H PHE A 71 -5.614 4.904 -8.206 1.00 0.00 H new ATOM 0 HA PHE A 71 -7.467 2.865 -7.097 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -6.170 3.536 -5.210 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -6.157 5.218 -5.701 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -8.467 2.511 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -7.884 6.722 -4.941 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.466 2.961 -3.118 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -9.881 7.143 -3.585 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.176 5.267 -2.678 1.00 0.00 H new ATOM 846 N ASP A 72 -9.320 4.219 -8.152 1.00 0.00 N ATOM 847 CA ASP A 72 -10.478 4.944 -8.741 1.00 0.00 C ATOM 848 C ASP A 72 -10.048 5.713 -10.024 1.00 0.00 C ATOM 849 O ASP A 72 -10.594 6.759 -10.373 1.00 0.00 O ATOM 850 CB ASP A 72 -11.138 5.868 -7.661 1.00 0.00 C ATOM 851 CG ASP A 72 -12.484 6.493 -8.091 1.00 0.00 C ATOM 852 OD1 ASP A 72 -13.481 5.746 -8.225 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.552 7.730 -8.299 1.00 0.00 O ATOM 0 H ASP A 72 -9.470 3.212 -8.087 1.00 0.00 H new ATOM 0 HA ASP A 72 -11.238 4.228 -9.054 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.295 5.288 -6.751 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.442 6.669 -7.412 1.00 0.00 H new ATOM 858 N GLY A 73 -9.042 5.156 -10.729 1.00 0.00 N ATOM 859 CA GLY A 73 -8.474 5.783 -11.932 1.00 0.00 C ATOM 860 C GLY A 73 -7.341 6.766 -11.627 1.00 0.00 C ATOM 861 O GLY A 73 -6.545 7.096 -12.516 1.00 0.00 O ATOM 0 H GLY A 73 -8.607 4.268 -10.481 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -8.100 5.004 -12.597 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -9.265 6.307 -12.468 1.00 0.00 H new ATOM 865 N THR A 74 -7.280 7.244 -10.370 1.00 0.00 N ATOM 866 CA THR A 74 -6.259 8.193 -9.910 1.00 0.00 C ATOM 867 C THR A 74 -4.861 7.543 -9.949 1.00 0.00 C ATOM 868 O THR A 74 -4.637 6.499 -9.319 1.00 0.00 O ATOM 869 CB THR A 74 -6.569 8.684 -8.452 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.951 9.079 -8.349 1.00 0.00 O ATOM 871 CG2 THR A 74 -5.663 9.853 -8.017 1.00 0.00 C ATOM 0 H THR A 74 -7.944 6.978 -9.643 1.00 0.00 H new ATOM 0 HA THR A 74 -6.274 9.052 -10.581 1.00 0.00 H new ATOM 0 HB THR A 74 -6.367 7.847 -7.783 1.00 0.00 H new ATOM 0 HG1 THR A 74 -8.499 8.297 -8.130 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.920 10.154 -7.001 1.00 0.00 H new ATOM 0 HG22 THR A 74 -4.620 9.537 -8.050 1.00 0.00 H new ATOM 0 HG23 THR A 74 -5.808 10.696 -8.692 1.00 0.00 H new ATOM 879 N LYS A 75 -3.956 8.147 -10.736 1.00 0.00 N ATOM 880 CA LYS A 75 -2.535 7.779 -10.736 1.00 0.00 C ATOM 881 C LYS A 75 -1.925 8.209 -9.395 1.00 0.00 C ATOM 882 O LYS A 75 -1.858 9.404 -9.088 1.00 0.00 O ATOM 883 CB LYS A 75 -1.774 8.431 -11.927 1.00 0.00 C ATOM 884 CG LYS A 75 -0.249 8.146 -11.963 1.00 0.00 C ATOM 885 CD LYS A 75 0.085 6.633 -12.059 1.00 0.00 C ATOM 886 CE LYS A 75 1.599 6.351 -12.061 1.00 0.00 C ATOM 887 NZ LYS A 75 2.265 6.832 -10.818 1.00 0.00 N ATOM 0 H LYS A 75 -4.189 8.899 -11.385 1.00 0.00 H new ATOM 0 HA LYS A 75 -2.442 6.700 -10.859 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -2.217 8.079 -12.859 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -1.926 9.510 -11.890 1.00 0.00 H new ATOM 0 HG2 LYS A 75 0.191 8.664 -12.815 1.00 0.00 H new ATOM 0 HG3 LYS A 75 0.213 8.558 -11.066 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -0.375 6.111 -11.220 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -0.356 6.226 -12.969 1.00 0.00 H new ATOM 0 HE2 LYS A 75 1.767 5.279 -12.169 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.055 6.834 -12.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 3.133 6.283 -10.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 2.506 7.839 -10.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 1.622 6.710 -10.010 1.00 0.00 H new ATOM 901 N LEU A 76 -1.523 7.217 -8.597 1.00 0.00 N ATOM 902 CA LEU A 76 -0.953 7.438 -7.268 1.00 0.00 C ATOM 903 C LEU A 76 0.555 7.770 -7.427 1.00 0.00 C ATOM 904 O LEU A 76 1.303 6.976 -8.000 1.00 0.00 O ATOM 905 CB LEU A 76 -1.182 6.169 -6.398 1.00 0.00 C ATOM 906 CG LEU A 76 -2.649 5.614 -6.382 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.799 4.424 -5.411 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.675 6.725 -6.074 1.00 0.00 C ATOM 0 H LEU A 76 -1.585 6.233 -8.857 1.00 0.00 H new ATOM 0 HA LEU A 76 -1.437 8.276 -6.766 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -0.518 5.381 -6.755 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.887 6.395 -5.373 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.861 5.243 -7.385 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.829 4.068 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -2.131 3.619 -5.717 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -2.543 4.744 -4.401 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.680 6.302 -6.072 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.461 7.157 -5.097 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -3.610 7.502 -6.836 1.00 0.00 H new ATOM 920 N SER A 77 0.966 8.964 -6.976 1.00 0.00 N ATOM 921 CA SER A 77 2.352 9.478 -7.109 1.00 0.00 C ATOM 922 C SER A 77 3.262 9.008 -5.961 1.00 0.00 C ATOM 923 O SER A 77 4.474 8.835 -6.144 1.00 0.00 O ATOM 924 CB SER A 77 2.318 11.028 -7.138 1.00 0.00 C ATOM 925 OG SER A 77 3.607 11.605 -7.333 1.00 0.00 O ATOM 0 H SER A 77 0.342 9.615 -6.500 1.00 0.00 H new ATOM 0 HA SER A 77 2.766 9.083 -8.037 1.00 0.00 H new ATOM 0 HB2 SER A 77 1.653 11.357 -7.936 1.00 0.00 H new ATOM 0 HB3 SER A 77 1.898 11.395 -6.201 1.00 0.00 H new ATOM 0 HG SER A 77 3.774 11.716 -8.292 1.00 0.00 H new ATOM 931 N GLY A 78 2.662 8.819 -4.789 1.00 0.00 N ATOM 932 CA GLY A 78 3.393 8.534 -3.553 1.00 0.00 C ATOM 933 C GLY A 78 3.360 9.700 -2.562 1.00 0.00 C ATOM 934 O GLY A 78 4.076 9.694 -1.558 1.00 0.00 O ATOM 0 H GLY A 78 1.650 8.859 -4.667 1.00 0.00 H new ATOM 0 HA2 GLY A 78 2.967 7.649 -3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 78 4.429 8.298 -3.795 1.00 0.00 H new ATOM 938 N ARG A 79 2.511 10.698 -2.854 1.00 0.00 N ATOM 939 CA ARG A 79 2.360 11.939 -2.049 1.00 0.00 C ATOM 940 C ARG A 79 0.906 12.119 -1.606 1.00 0.00 C ATOM 941 O ARG A 79 0.535 13.167 -1.070 1.00 0.00 O ATOM 942 CB ARG A 79 2.834 13.155 -2.888 1.00 0.00 C ATOM 943 CG ARG A 79 4.347 13.167 -3.205 1.00 0.00 C ATOM 944 CD ARG A 79 4.730 14.262 -4.218 1.00 0.00 C ATOM 945 NE ARG A 79 4.139 14.005 -5.552 1.00 0.00 N ATOM 946 CZ ARG A 79 3.622 14.929 -6.375 1.00 0.00 C ATOM 947 NH1 ARG A 79 3.526 16.202 -6.006 1.00 0.00 N ATOM 948 NH2 ARG A 79 3.179 14.563 -7.567 1.00 0.00 N ATOM 0 H ARG A 79 1.896 10.673 -3.668 1.00 0.00 H new ATOM 0 HA ARG A 79 2.974 11.863 -1.152 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.279 13.171 -3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 79 2.581 14.070 -2.353 1.00 0.00 H new ATOM 0 HG2 ARG A 79 4.907 13.319 -2.282 1.00 0.00 H new ATOM 0 HG3 ARG A 79 4.640 12.194 -3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 79 4.393 15.231 -3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 79 5.815 14.314 -4.305 1.00 0.00 H new ATOM 0 HE ARG A 79 4.124 13.037 -5.874 1.00 0.00 H new ATOM 0 HH11 ARG A 79 3.849 16.491 -5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 79 3.130 16.890 -6.646 1.00 0.00 H new ATOM 0 HH21 ARG A 79 3.232 13.585 -7.853 1.00 0.00 H new ATOM 0 HH22 ARG A 79 2.784 15.259 -8.200 1.00 0.00 H new ATOM 962 N GLU A 80 0.104 11.076 -1.810 1.00 0.00 N ATOM 963 CA GLU A 80 -1.294 11.036 -1.404 1.00 0.00 C ATOM 964 C GLU A 80 -1.436 10.004 -0.292 1.00 0.00 C ATOM 965 O GLU A 80 -0.713 9.012 -0.242 1.00 0.00 O ATOM 966 CB GLU A 80 -2.230 10.694 -2.608 1.00 0.00 C ATOM 967 CG GLU A 80 -2.011 9.319 -3.288 1.00 0.00 C ATOM 968 CD GLU A 80 -0.640 9.147 -3.950 1.00 0.00 C ATOM 969 OE1 GLU A 80 -0.170 10.093 -4.616 1.00 0.00 O ATOM 970 OE2 GLU A 80 -0.014 8.083 -3.798 1.00 0.00 O ATOM 0 H GLU A 80 0.416 10.221 -2.271 1.00 0.00 H new ATOM 0 HA GLU A 80 -1.597 12.019 -1.043 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -3.262 10.742 -2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -2.111 11.471 -3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -2.141 8.535 -2.542 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -2.785 9.174 -4.042 1.00 0.00 H new ATOM 977 N LEU A 81 -2.369 10.283 0.589 1.00 0.00 N ATOM 978 CA LEU A 81 -2.737 9.443 1.725 1.00 0.00 C ATOM 979 C LEU A 81 -4.035 8.708 1.363 1.00 0.00 C ATOM 980 O LEU A 81 -4.777 9.194 0.500 1.00 0.00 O ATOM 981 CB LEU A 81 -2.933 10.378 2.959 1.00 0.00 C ATOM 982 CG LEU A 81 -1.844 11.495 3.119 1.00 0.00 C ATOM 983 CD1 LEU A 81 -2.181 12.496 4.229 1.00 0.00 C ATOM 984 CD2 LEU A 81 -0.444 10.896 3.331 1.00 0.00 C ATOM 0 H LEU A 81 -2.922 11.139 0.538 1.00 0.00 H new ATOM 0 HA LEU A 81 -1.972 8.703 1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.912 10.852 2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -2.942 9.767 3.862 1.00 0.00 H new ATOM 0 HG LEU A 81 -1.839 12.049 2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -1.393 13.246 4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -3.129 12.985 4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -2.262 11.971 5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 81 0.284 11.701 3.438 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -0.443 10.284 4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -0.179 10.278 2.473 1.00 0.00 H new ATOM 996 N PRO A 82 -4.359 7.538 1.989 1.00 0.00 N ATOM 997 CA PRO A 82 -5.649 6.860 1.736 1.00 0.00 C ATOM 998 C PRO A 82 -6.831 7.697 2.288 1.00 0.00 C ATOM 999 O PRO A 82 -7.963 7.571 1.827 1.00 0.00 O ATOM 1000 CB PRO A 82 -5.477 5.493 2.438 1.00 0.00 C ATOM 1001 CG PRO A 82 -4.479 5.751 3.525 1.00 0.00 C ATOM 1002 CD PRO A 82 -3.521 6.786 2.966 1.00 0.00 C ATOM 0 HA PRO A 82 -5.887 6.737 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -6.423 5.134 2.845 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -5.120 4.733 1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -4.969 6.118 4.427 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -3.952 4.837 3.798 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -3.132 7.438 3.748 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -2.662 6.320 2.484 1.00 0.00 H new ATOM 1010 N ALA A 83 -6.515 8.592 3.248 1.00 0.00 N ATOM 1011 CA ALA A 83 -7.442 9.613 3.758 1.00 0.00 C ATOM 1012 C ALA A 83 -7.721 10.686 2.680 1.00 0.00 C ATOM 1013 O ALA A 83 -8.865 11.108 2.492 1.00 0.00 O ATOM 1014 CB ALA A 83 -6.855 10.247 5.030 1.00 0.00 C ATOM 0 H ALA A 83 -5.598 8.622 3.693 1.00 0.00 H new ATOM 0 HA ALA A 83 -8.393 9.142 4.006 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -7.541 11.004 5.409 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -6.711 9.476 5.787 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -5.896 10.710 4.797 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.643 11.099 1.971 1.00 0.00 N ATOM 1021 CA ASP A 84 -6.701 12.111 0.882 1.00 0.00 C ATOM 1022 C ASP A 84 -7.506 11.594 -0.324 1.00 0.00 C ATOM 1023 O ASP A 84 -8.303 12.328 -0.923 1.00 0.00 O ATOM 1024 CB ASP A 84 -5.262 12.485 0.439 1.00 0.00 C ATOM 1025 CG ASP A 84 -5.208 13.482 -0.739 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -5.460 14.690 -0.525 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -4.904 13.065 -1.882 1.00 0.00 O ATOM 0 H ASP A 84 -5.703 10.739 2.137 1.00 0.00 H new ATOM 0 HA ASP A 84 -7.208 12.996 1.267 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -4.731 12.913 1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.732 11.576 0.157 1.00 0.00 H new ATOM 1032 N LEU A 85 -7.272 10.324 -0.669 1.00 0.00 N ATOM 1033 CA LEU A 85 -7.937 9.648 -1.796 1.00 0.00 C ATOM 1034 C LEU A 85 -9.402 9.297 -1.469 1.00 0.00 C ATOM 1035 O LEU A 85 -10.224 9.162 -2.381 1.00 0.00 O ATOM 1036 CB LEU A 85 -7.165 8.353 -2.135 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.719 8.530 -2.706 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -4.995 7.177 -2.770 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.716 9.212 -4.102 1.00 0.00 C ATOM 0 H LEU A 85 -6.610 9.728 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 85 -7.938 10.329 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -7.103 7.747 -1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.751 7.787 -2.859 1.00 0.00 H new ATOM 0 HG LEU A 85 -5.184 9.189 -2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -3.991 7.320 -3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -4.930 6.752 -1.769 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.550 6.498 -3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.690 9.312 -4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -6.284 8.604 -4.805 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -6.172 10.199 -4.026 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.710 9.160 -0.161 1.00 0.00 N ATOM 1052 CA GLY A 86 -11.027 8.698 0.289 1.00 0.00 C ATOM 1053 C GLY A 86 -11.174 7.191 0.108 1.00 0.00 C ATOM 1054 O GLY A 86 -11.942 6.723 -0.738 1.00 0.00 O ATOM 0 H GLY A 86 -9.059 9.365 0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -11.167 8.956 1.339 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.807 9.212 -0.272 1.00 0.00 H new ATOM 1058 N MET A 87 -10.410 6.441 0.912 1.00 0.00 N ATOM 1059 CA MET A 87 -10.266 4.974 0.800 1.00 0.00 C ATOM 1060 C MET A 87 -10.768 4.297 2.099 1.00 0.00 C ATOM 1061 O MET A 87 -10.846 4.951 3.146 1.00 0.00 O ATOM 1062 CB MET A 87 -8.764 4.656 0.522 1.00 0.00 C ATOM 1063 CG MET A 87 -8.466 3.239 0.026 1.00 0.00 C ATOM 1064 SD MET A 87 -6.705 2.936 -0.234 1.00 0.00 S ATOM 1065 CE MET A 87 -6.289 4.138 -1.484 1.00 0.00 C ATOM 0 H MET A 87 -9.862 6.839 1.675 1.00 0.00 H new ATOM 0 HA MET A 87 -10.868 4.583 -0.020 1.00 0.00 H new ATOM 0 HB2 MET A 87 -8.392 5.366 -0.217 1.00 0.00 H new ATOM 0 HB3 MET A 87 -8.200 4.826 1.439 1.00 0.00 H new ATOM 0 HG2 MET A 87 -8.850 2.519 0.749 1.00 0.00 H new ATOM 0 HG3 MET A 87 -9.000 3.068 -0.909 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.604 3.691 -2.205 1.00 0.00 H new ATOM 0 HE2 MET A 87 -7.196 4.459 -1.996 1.00 0.00 H new ATOM 0 HE3 MET A 87 -5.813 5.000 -1.016 1.00 0.00 H new ATOM 1075 N GLU A 88 -11.096 2.991 2.039 1.00 0.00 N ATOM 1076 CA GLU A 88 -11.682 2.241 3.187 1.00 0.00 C ATOM 1077 C GLU A 88 -10.807 1.002 3.513 1.00 0.00 C ATOM 1078 O GLU A 88 -9.986 0.608 2.690 1.00 0.00 O ATOM 1079 CB GLU A 88 -13.150 1.847 2.838 1.00 0.00 C ATOM 1080 CG GLU A 88 -13.965 1.255 4.009 1.00 0.00 C ATOM 1081 CD GLU A 88 -15.455 1.070 3.675 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -15.840 -0.008 3.172 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -16.245 2.004 3.912 1.00 0.00 O ATOM 0 H GLU A 88 -10.966 2.422 1.202 1.00 0.00 H new ATOM 0 HA GLU A 88 -11.700 2.866 4.080 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -13.668 2.731 2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -13.132 1.121 2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -13.539 0.291 4.289 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -13.872 1.909 4.876 1.00 0.00 H new ATOM 1090 N SER A 89 -11.015 0.361 4.697 1.00 0.00 N ATOM 1091 CA SER A 89 -10.165 -0.752 5.207 1.00 0.00 C ATOM 1092 C SER A 89 -10.447 -2.108 4.504 1.00 0.00 C ATOM 1093 O SER A 89 -10.042 -3.169 4.996 1.00 0.00 O ATOM 1094 CB SER A 89 -10.373 -0.878 6.747 1.00 0.00 C ATOM 1095 OG SER A 89 -9.446 -1.779 7.350 1.00 0.00 O ATOM 0 H SER A 89 -11.780 0.603 5.327 1.00 0.00 H new ATOM 0 HA SER A 89 -9.127 -0.509 4.981 1.00 0.00 H new ATOM 0 HB2 SER A 89 -10.271 0.105 7.206 1.00 0.00 H new ATOM 0 HB3 SER A 89 -11.389 -1.219 6.947 1.00 0.00 H new ATOM 0 HG SER A 89 -9.373 -2.588 6.802 1.00 0.00 H new ATOM 1101 N GLY A 90 -11.143 -2.068 3.363 1.00 0.00 N ATOM 1102 CA GLY A 90 -11.387 -3.245 2.538 1.00 0.00 C ATOM 1103 C GLY A 90 -11.552 -2.840 1.098 1.00 0.00 C ATOM 1104 O GLY A 90 -12.565 -3.135 0.455 1.00 0.00 O ATOM 0 H GLY A 90 -11.553 -1.212 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -10.557 -3.945 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -12.282 -3.762 2.884 1.00 0.00 H new ATOM 1108 N ASP A 91 -10.530 -2.145 0.593 1.00 0.00 N ATOM 1109 CA ASP A 91 -10.551 -1.543 -0.749 1.00 0.00 C ATOM 1110 C ASP A 91 -9.697 -2.406 -1.701 1.00 0.00 C ATOM 1111 O ASP A 91 -9.176 -3.461 -1.299 1.00 0.00 O ATOM 1112 CB ASP A 91 -10.031 -0.071 -0.666 1.00 0.00 C ATOM 1113 CG ASP A 91 -10.839 0.913 -1.529 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -10.858 0.755 -2.767 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -11.470 1.839 -0.968 1.00 0.00 O ATOM 0 H ASP A 91 -9.661 -1.982 1.102 1.00 0.00 H new ATOM 0 HA ASP A 91 -11.567 -1.512 -1.142 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -10.061 0.259 0.372 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.987 -0.044 -0.979 1.00 0.00 H new ATOM 1120 N LEU A 92 -9.519 -1.947 -2.954 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.772 -2.686 -3.975 1.00 0.00 C ATOM 1122 C LEU A 92 -7.996 -1.679 -4.850 1.00 0.00 C ATOM 1123 O LEU A 92 -8.577 -0.925 -5.628 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.716 -3.562 -4.840 1.00 0.00 C ATOM 1125 CG LEU A 92 -9.006 -4.503 -5.868 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -8.106 -5.541 -5.159 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -10.029 -5.190 -6.794 1.00 0.00 C ATOM 0 H LEU A 92 -9.890 -1.055 -3.281 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.070 -3.362 -3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.326 -4.173 -4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -10.396 -2.906 -5.384 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.361 -3.882 -6.489 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -7.629 -6.178 -5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -7.341 -5.024 -4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -8.713 -6.154 -4.493 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -9.506 -5.838 -7.497 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -10.718 -5.786 -6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.588 -4.433 -7.344 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.685 -1.671 -4.640 1.00 0.00 N ATOM 1140 CA ILE A 93 -5.720 -0.872 -5.411 1.00 0.00 C ATOM 1141 C ILE A 93 -5.155 -1.738 -6.554 1.00 0.00 C ATOM 1142 O ILE A 93 -5.038 -2.966 -6.411 1.00 0.00 O ATOM 1143 CB ILE A 93 -4.580 -0.345 -4.462 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -5.194 0.442 -3.252 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -3.537 0.526 -5.223 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -4.192 0.862 -2.191 1.00 0.00 C ATOM 0 H ILE A 93 -6.245 -2.233 -3.911 1.00 0.00 H new ATOM 0 HA ILE A 93 -6.211 -0.002 -5.846 1.00 0.00 H new ATOM 0 HB ILE A 93 -4.046 -1.215 -4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -5.694 1.333 -3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -5.959 -0.178 -2.784 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -2.770 0.867 -4.527 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -3.074 -0.067 -6.011 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -4.036 1.389 -5.664 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -4.708 1.399 -1.395 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -3.708 -0.023 -1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -3.439 1.511 -2.638 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.780 -1.106 -7.679 1.00 0.00 N ATOM 1159 CA GLU A 94 -4.332 -1.802 -8.888 1.00 0.00 C ATOM 1160 C GLU A 94 -2.819 -1.643 -8.997 1.00 0.00 C ATOM 1161 O GLU A 94 -2.241 -0.712 -8.421 1.00 0.00 O ATOM 1162 CB GLU A 94 -5.014 -1.206 -10.146 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.520 -1.507 -10.254 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.189 -0.832 -11.464 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -6.798 -1.131 -12.615 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -8.120 -0.020 -11.275 1.00 0.00 O ATOM 0 H GLU A 94 -4.781 -0.090 -7.771 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.601 -2.856 -8.825 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -4.871 -0.125 -10.145 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.514 -1.593 -11.034 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.664 -2.585 -10.322 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -7.016 -1.176 -9.342 1.00 0.00 H new ATOM 1173 N VAL A 95 -2.191 -2.548 -9.743 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.748 -2.536 -10.003 1.00 0.00 C ATOM 1175 C VAL A 95 -0.529 -2.848 -11.489 1.00 0.00 C ATOM 1176 O VAL A 95 -1.003 -3.871 -11.988 1.00 0.00 O ATOM 1177 CB VAL A 95 0.035 -3.561 -9.097 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.498 -3.733 -9.565 1.00 0.00 C ATOM 1179 CG2 VAL A 95 -0.026 -3.161 -7.601 1.00 0.00 C ATOM 0 H VAL A 95 -2.676 -3.325 -10.193 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.354 -1.550 -9.755 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.462 -4.525 -9.203 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.006 -4.447 -8.917 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.511 -4.101 -10.591 1.00 0.00 H new ATOM 0 HG13 VAL A 95 2.010 -2.772 -9.518 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.524 -3.890 -7.007 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.420 -2.175 -7.470 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -1.065 -3.136 -7.273 1.00 0.00 H new ATOM 1189 N TRP A 96 0.180 -1.957 -12.192 1.00 0.00 N ATOM 1190 CA TRP A 96 0.419 -2.066 -13.638 1.00 0.00 C ATOM 1191 C TRP A 96 1.925 -2.025 -13.917 1.00 0.00 C ATOM 1192 O TRP A 96 2.539 -0.956 -13.909 1.00 0.00 O ATOM 1193 CB TRP A 96 -0.343 -0.936 -14.387 1.00 0.00 C ATOM 1194 CG TRP A 96 -1.846 -1.113 -14.337 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -2.700 -0.701 -13.352 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -2.658 -1.793 -15.306 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -3.981 -1.068 -13.655 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -3.985 -1.745 -14.843 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -2.388 -2.436 -16.520 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -5.043 -2.305 -15.556 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -3.437 -3.000 -17.224 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -4.752 -2.933 -16.738 1.00 0.00 C ATOM 0 H TRP A 96 0.608 -1.133 -11.771 1.00 0.00 H new ATOM 0 HA TRP A 96 0.039 -3.019 -14.007 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -0.080 0.027 -13.949 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.018 -0.912 -15.427 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.405 -0.163 -12.463 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -4.803 -0.869 -13.086 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -1.379 -2.491 -16.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -6.057 -2.246 -15.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -3.241 -3.499 -18.161 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -5.550 -3.386 -17.307 1.00 0.00 H new