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 25 GLN : amide:sc= -0.496 K(o=-0.86,f=-2.9) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.368 X(o=-0.86,f=-0.88) USER MOD Single : A 31 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.0042) USER MOD Single : A 38 THR OG1 : rot 26:sc= 0.137 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= -0.395 USER MOD Single : A 50 LYS NZ :NH3+ 174:sc=-0.00924 (180deg=-0.0726) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -179:sc= -0.562 (180deg=-0.565) USER MOD Single : A 54 SER OG : rot 72:sc= 0.919 USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 152:sc= 1.1 (180deg=0.649) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl 162:sc= -1.49 (180deg=-2.15) USER MOD Single : A 89 SER OG : rot 180:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -2.241 0.484 12.629 1.00 0.00 N ATOM 73 CA GLN A 25 -1.710 0.152 11.309 1.00 0.00 C ATOM 74 C GLN A 25 -2.716 -0.775 10.612 1.00 0.00 C ATOM 75 O GLN A 25 -3.374 -1.609 11.251 1.00 0.00 O ATOM 76 CB GLN A 25 -0.261 -0.430 11.397 1.00 0.00 C ATOM 77 CG GLN A 25 -0.048 -1.589 12.403 1.00 0.00 C ATOM 78 CD GLN A 25 -0.501 -2.969 11.906 1.00 0.00 C ATOM 79 OE1 GLN A 25 -0.453 -3.259 10.712 1.00 0.00 O ATOM 80 NE2 GLN A 25 -0.950 -3.828 12.814 1.00 0.00 N ATOM 0 HA GLN A 25 -1.599 1.051 10.702 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.028 -0.779 10.406 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.418 0.381 11.660 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.011 -1.640 12.657 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.585 -1.356 13.322 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.979 -3.561 13.798 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.266 -4.755 12.527 1.00 0.00 H new ATOM 89 N LEU A 26 -2.847 -0.568 9.309 1.00 0.00 N ATOM 90 CA LEU A 26 -3.922 -1.103 8.476 1.00 0.00 C ATOM 91 C LEU A 26 -3.397 -2.296 7.670 1.00 0.00 C ATOM 92 O LEU A 26 -2.384 -2.180 6.972 1.00 0.00 O ATOM 93 CB LEU A 26 -4.455 0.016 7.519 1.00 0.00 C ATOM 94 CG LEU A 26 -5.312 1.176 8.154 1.00 0.00 C ATOM 95 CD1 LEU A 26 -4.574 1.929 9.283 1.00 0.00 C ATOM 96 CD2 LEU A 26 -5.774 2.167 7.064 1.00 0.00 C ATOM 0 H LEU A 26 -2.184 -0.002 8.780 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.744 -1.440 9.108 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.597 0.467 7.020 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.058 -0.462 6.747 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.182 0.702 8.609 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.218 2.715 9.678 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.322 1.231 10.081 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.661 2.373 8.887 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.364 2.961 7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.903 2.600 6.573 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.382 1.641 6.328 1.00 0.00 H new ATOM 108 N GLN A 27 -4.080 -3.442 7.795 1.00 0.00 N ATOM 109 CA GLN A 27 -3.762 -4.654 7.030 1.00 0.00 C ATOM 110 C GLN A 27 -4.370 -4.500 5.627 1.00 0.00 C ATOM 111 O GLN A 27 -5.574 -4.701 5.446 1.00 0.00 O ATOM 112 CB GLN A 27 -4.346 -5.921 7.743 1.00 0.00 C ATOM 113 CG GLN A 27 -3.716 -6.305 9.105 1.00 0.00 C ATOM 114 CD GLN A 27 -3.959 -5.283 10.220 1.00 0.00 C ATOM 115 OE1 GLN A 27 -4.960 -5.339 10.927 1.00 0.00 O ATOM 116 NE2 GLN A 27 -3.047 -4.343 10.382 1.00 0.00 N ATOM 0 H GLN A 27 -4.870 -3.554 8.431 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.682 -4.782 6.961 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.414 -5.764 7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.241 -6.770 7.068 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.116 -7.270 9.418 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.642 -6.433 8.972 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.224 -4.321 9.779 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.165 -3.638 11.110 1.00 0.00 H new ATOM 125 N LEU A 28 -3.542 -4.137 4.636 1.00 0.00 N ATOM 126 CA LEU A 28 -4.013 -3.847 3.267 1.00 0.00 C ATOM 127 C LEU A 28 -3.462 -4.892 2.289 1.00 0.00 C ATOM 128 O LEU A 28 -2.255 -5.158 2.260 1.00 0.00 O ATOM 129 CB LEU A 28 -3.601 -2.412 2.839 1.00 0.00 C ATOM 130 CG LEU A 28 -4.023 -1.265 3.815 1.00 0.00 C ATOM 131 CD1 LEU A 28 -3.448 0.098 3.376 1.00 0.00 C ATOM 132 CD2 LEU A 28 -5.562 -1.198 3.961 1.00 0.00 C ATOM 0 H LEU A 28 -2.534 -4.036 4.756 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.102 -3.900 3.251 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.518 -2.385 2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.032 -2.207 1.859 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.600 -1.497 4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.763 0.869 4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.359 0.045 3.359 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.815 0.344 2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.828 -0.392 4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.012 -1.010 2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.932 -2.145 4.355 1.00 0.00 H new ATOM 144 N ARG A 29 -4.369 -5.476 1.496 1.00 0.00 N ATOM 145 CA ARG A 29 -4.043 -6.506 0.503 1.00 0.00 C ATOM 146 C ARG A 29 -3.855 -5.834 -0.854 1.00 0.00 C ATOM 147 O ARG A 29 -4.668 -5.007 -1.254 1.00 0.00 O ATOM 148 CB ARG A 29 -5.159 -7.575 0.446 1.00 0.00 C ATOM 149 CG ARG A 29 -5.383 -8.305 1.789 1.00 0.00 C ATOM 150 CD ARG A 29 -6.512 -9.346 1.724 1.00 0.00 C ATOM 151 NE ARG A 29 -6.693 -10.036 3.018 1.00 0.00 N ATOM 152 CZ ARG A 29 -7.509 -11.073 3.242 1.00 0.00 C ATOM 153 NH1 ARG A 29 -8.270 -11.573 2.275 1.00 0.00 N ATOM 154 NH2 ARG A 29 -7.568 -11.603 4.454 1.00 0.00 N ATOM 0 H ARG A 29 -5.362 -5.243 1.527 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.120 -7.013 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.091 -7.100 0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.909 -8.309 -0.320 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.458 -8.798 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.616 -7.571 2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.443 -8.856 1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.287 -10.079 0.949 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.149 -9.692 3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.239 -11.166 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.885 -12.364 2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.995 -11.221 5.206 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.187 -12.393 4.635 1.00 0.00 H new ATOM 168 N VAL A 30 -2.764 -6.179 -1.538 1.00 0.00 N ATOM 169 CA VAL A 30 -2.365 -5.545 -2.800 1.00 0.00 C ATOM 170 C VAL A 30 -2.244 -6.629 -3.870 1.00 0.00 C ATOM 171 O VAL A 30 -1.568 -7.635 -3.652 1.00 0.00 O ATOM 172 CB VAL A 30 -0.996 -4.769 -2.675 1.00 0.00 C ATOM 173 CG1 VAL A 30 -0.831 -3.742 -3.815 1.00 0.00 C ATOM 174 CG2 VAL A 30 -0.836 -4.099 -1.297 1.00 0.00 C ATOM 0 H VAL A 30 -2.125 -6.913 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.126 -4.812 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.200 -5.508 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.121 -3.223 -3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.852 -4.258 -4.775 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.645 -3.019 -3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.120 -3.577 -1.255 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.646 -3.386 -1.143 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.868 -4.859 -0.517 1.00 0.00 H new ATOM 184 N GLN A 31 -2.881 -6.425 -5.026 1.00 0.00 N ATOM 185 CA GLN A 31 -2.918 -7.425 -6.104 1.00 0.00 C ATOM 186 C GLN A 31 -2.511 -6.772 -7.424 1.00 0.00 C ATOM 187 O GLN A 31 -3.035 -5.719 -7.775 1.00 0.00 O ATOM 188 CB GLN A 31 -4.324 -8.089 -6.201 1.00 0.00 C ATOM 189 CG GLN A 31 -4.661 -9.012 -5.004 1.00 0.00 C ATOM 190 CD GLN A 31 -6.057 -9.656 -5.035 1.00 0.00 C ATOM 191 OE1 GLN A 31 -6.639 -9.939 -3.985 1.00 0.00 O ATOM 192 NE2 GLN A 31 -6.603 -9.908 -6.220 1.00 0.00 N ATOM 0 H GLN A 31 -3.385 -5.566 -5.244 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.206 -8.219 -5.879 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.081 -7.308 -6.270 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.379 -8.669 -7.122 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.915 -9.806 -4.959 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.567 -8.434 -4.085 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.102 -9.665 -7.074 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.523 -10.345 -6.275 1.00 0.00 H new ATOM 201 N GLY A 32 -1.572 -7.409 -8.148 1.00 0.00 N ATOM 202 CA GLY A 32 -1.054 -6.867 -9.409 1.00 0.00 C ATOM 203 C GLY A 32 -1.942 -7.166 -10.601 1.00 0.00 C ATOM 204 O GLY A 32 -3.080 -7.623 -10.429 1.00 0.00 O ATOM 0 H GLY A 32 -1.159 -8.301 -7.877 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.939 -5.787 -9.312 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.061 -7.278 -9.592 1.00 0.00 H new ATOM 302 N THR A 38 -1.177 -11.971 -4.836 1.00 0.00 N ATOM 303 CA THR A 38 -1.838 -11.431 -3.644 1.00 0.00 C ATOM 304 C THR A 38 -0.776 -11.203 -2.561 1.00 0.00 C ATOM 305 O THR A 38 -0.190 -12.158 -2.039 1.00 0.00 O ATOM 306 CB THR A 38 -2.962 -12.400 -3.143 1.00 0.00 C ATOM 307 OG1 THR A 38 -3.861 -12.696 -4.232 1.00 0.00 O ATOM 308 CG2 THR A 38 -3.769 -11.802 -1.968 1.00 0.00 C ATOM 0 HA THR A 38 -2.319 -10.483 -3.885 1.00 0.00 H new ATOM 0 HB THR A 38 -2.477 -13.308 -2.786 1.00 0.00 H new ATOM 0 HG1 THR A 38 -3.387 -12.597 -5.084 1.00 0.00 H new ATOM 0 HG21 THR A 38 -4.536 -12.510 -1.656 1.00 0.00 H new ATOM 0 HG22 THR A 38 -3.099 -11.600 -1.132 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.241 -10.873 -2.287 1.00 0.00 H new ATOM 316 N LEU A 39 -0.539 -9.932 -2.238 1.00 0.00 N ATOM 317 CA LEU A 39 0.572 -9.494 -1.389 1.00 0.00 C ATOM 318 C LEU A 39 -0.008 -8.614 -0.278 1.00 0.00 C ATOM 319 O LEU A 39 -0.480 -7.514 -0.547 1.00 0.00 O ATOM 320 CB LEU A 39 1.602 -8.722 -2.285 1.00 0.00 C ATOM 321 CG LEU A 39 3.065 -8.543 -1.754 1.00 0.00 C ATOM 322 CD1 LEU A 39 3.186 -7.452 -0.673 1.00 0.00 C ATOM 323 CD2 LEU A 39 3.653 -9.893 -1.280 1.00 0.00 C ATOM 0 H LEU A 39 -1.124 -9.163 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 39 1.095 -10.331 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.658 -9.236 -3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.195 -7.729 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 39 3.663 -8.192 -2.595 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.223 -7.377 -0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.865 -6.495 -1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.556 -7.711 0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 39 4.669 -9.740 -0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.037 -10.296 -0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 39 3.668 -10.596 -2.113 1.00 0.00 H new ATOM 335 N GLU A 40 0.065 -9.085 0.970 1.00 0.00 N ATOM 336 CA GLU A 40 -0.597 -8.425 2.106 1.00 0.00 C ATOM 337 C GLU A 40 0.468 -7.732 2.971 1.00 0.00 C ATOM 338 O GLU A 40 1.436 -8.351 3.426 1.00 0.00 O ATOM 339 CB GLU A 40 -1.458 -9.432 2.916 1.00 0.00 C ATOM 340 CG GLU A 40 -0.673 -10.502 3.695 1.00 0.00 C ATOM 341 CD GLU A 40 -1.578 -11.419 4.536 1.00 0.00 C ATOM 342 OE1 GLU A 40 -2.071 -12.436 4.000 1.00 0.00 O ATOM 343 OE2 GLU A 40 -1.822 -11.109 5.724 1.00 0.00 O ATOM 0 H GLU A 40 0.580 -9.928 1.224 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.288 -7.666 1.739 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.072 -8.872 3.621 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.139 -9.935 2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.102 -11.109 2.992 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.047 -10.011 4.350 1.00 0.00 H new ATOM 350 N VAL A 41 0.309 -6.427 3.136 1.00 0.00 N ATOM 351 CA VAL A 41 1.304 -5.556 3.774 1.00 0.00 C ATOM 352 C VAL A 41 0.640 -4.645 4.830 1.00 0.00 C ATOM 353 O VAL A 41 -0.515 -4.232 4.688 1.00 0.00 O ATOM 354 CB VAL A 41 2.071 -4.721 2.666 1.00 0.00 C ATOM 355 CG1 VAL A 41 1.093 -4.172 1.612 1.00 0.00 C ATOM 356 CG2 VAL A 41 2.938 -3.587 3.275 1.00 0.00 C ATOM 0 H VAL A 41 -0.526 -5.929 2.828 1.00 0.00 H new ATOM 0 HA VAL A 41 2.035 -6.169 4.301 1.00 0.00 H new ATOM 0 HB VAL A 41 2.757 -5.407 2.169 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.646 -3.603 0.864 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.576 -5.001 1.129 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.364 -3.522 2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.442 -3.045 2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.300 -2.901 3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.681 -4.018 3.946 1.00 0.00 H new ATOM 366 N SER A 42 1.413 -4.354 5.887 1.00 0.00 N ATOM 367 CA SER A 42 0.996 -3.504 7.003 1.00 0.00 C ATOM 368 C SER A 42 1.394 -2.060 6.681 1.00 0.00 C ATOM 369 O SER A 42 2.589 -1.751 6.582 1.00 0.00 O ATOM 370 CB SER A 42 1.686 -3.987 8.300 1.00 0.00 C ATOM 371 OG SER A 42 1.459 -5.372 8.513 1.00 0.00 O ATOM 0 H SER A 42 2.363 -4.712 5.988 1.00 0.00 H new ATOM 0 HA SER A 42 -0.083 -3.558 7.149 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.757 -3.796 8.239 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.309 -3.418 9.150 1.00 0.00 H new ATOM 0 HG SER A 42 1.907 -5.654 9.338 1.00 0.00 H new ATOM 377 N LEU A 43 0.398 -1.203 6.449 1.00 0.00 N ATOM 378 CA LEU A 43 0.607 0.237 6.231 1.00 0.00 C ATOM 379 C LEU A 43 -0.029 1.024 7.375 1.00 0.00 C ATOM 380 O LEU A 43 -1.241 0.968 7.557 1.00 0.00 O ATOM 381 CB LEU A 43 0.006 0.681 4.871 1.00 0.00 C ATOM 382 CG LEU A 43 0.038 2.217 4.571 1.00 0.00 C ATOM 383 CD1 LEU A 43 1.452 2.789 4.722 1.00 0.00 C ATOM 384 CD2 LEU A 43 -0.526 2.530 3.173 1.00 0.00 C ATOM 0 H LEU A 43 -0.581 -1.485 6.406 1.00 0.00 H new ATOM 0 HA LEU A 43 1.678 0.438 6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.542 0.165 4.074 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.030 0.345 4.828 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.602 2.701 5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.437 3.857 4.506 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.802 2.629 5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.124 2.288 4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.489 3.605 2.998 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.070 2.018 2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.559 2.188 3.113 1.00 0.00 H new ATOM 396 N SER A 44 0.788 1.819 8.087 1.00 0.00 N ATOM 397 CA SER A 44 0.326 2.620 9.227 1.00 0.00 C ATOM 398 C SER A 44 -0.462 3.832 8.708 1.00 0.00 C ATOM 399 O SER A 44 -0.161 4.345 7.621 1.00 0.00 O ATOM 400 CB SER A 44 1.531 3.072 10.076 1.00 0.00 C ATOM 401 OG SER A 44 2.323 1.965 10.476 1.00 0.00 O ATOM 0 H SER A 44 1.783 1.922 7.887 1.00 0.00 H new ATOM 0 HA SER A 44 -0.328 2.019 9.859 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.141 3.770 9.503 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.178 3.607 10.958 1.00 0.00 H new ATOM 0 HG SER A 44 3.081 2.281 11.011 1.00 0.00 H new ATOM 407 N ARG A 45 -1.454 4.299 9.487 1.00 0.00 N ATOM 408 CA ARG A 45 -2.361 5.389 9.056 1.00 0.00 C ATOM 409 C ARG A 45 -1.643 6.755 8.983 1.00 0.00 C ATOM 410 O ARG A 45 -2.174 7.708 8.394 1.00 0.00 O ATOM 411 CB ARG A 45 -3.600 5.468 9.982 1.00 0.00 C ATOM 412 CG ARG A 45 -3.290 5.864 11.440 1.00 0.00 C ATOM 413 CD ARG A 45 -4.538 5.869 12.335 1.00 0.00 C ATOM 414 NE ARG A 45 -4.223 6.262 13.721 1.00 0.00 N ATOM 415 CZ ARG A 45 -4.944 5.942 14.808 1.00 0.00 C ATOM 416 NH1 ARG A 45 -6.033 5.190 14.711 1.00 0.00 N ATOM 417 NH2 ARG A 45 -4.554 6.360 16.000 1.00 0.00 N ATOM 0 H ARG A 45 -1.652 3.940 10.421 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.693 5.149 8.046 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.303 6.190 9.565 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.100 4.499 9.981 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.556 5.171 11.852 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.835 6.854 11.454 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.277 6.556 11.923 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.989 4.877 12.333 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.385 6.825 13.867 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.335 4.845 13.800 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -6.568 4.957 15.548 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.709 6.923 16.091 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.099 6.119 16.828 1.00 0.00 H new ATOM 431 N ASP A 46 -0.429 6.836 9.568 1.00 0.00 N ATOM 432 CA ASP A 46 0.401 8.057 9.557 1.00 0.00 C ATOM 433 C ASP A 46 1.479 7.943 8.456 1.00 0.00 C ATOM 434 O ASP A 46 2.065 8.950 8.035 1.00 0.00 O ATOM 435 CB ASP A 46 1.067 8.276 10.950 1.00 0.00 C ATOM 436 CG ASP A 46 2.221 7.298 11.244 1.00 0.00 C ATOM 437 OD1 ASP A 46 1.953 6.107 11.492 1.00 0.00 O ATOM 438 OD2 ASP A 46 3.400 7.708 11.199 1.00 0.00 O ATOM 0 H ASP A 46 0.003 6.055 10.062 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.235 8.916 9.344 1.00 0.00 H new ATOM 0 HB2 ASP A 46 1.444 9.297 11.006 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.308 8.173 11.726 1.00 0.00 H new ATOM 443 N SER A 47 1.746 6.697 8.024 1.00 0.00 N ATOM 444 CA SER A 47 2.707 6.382 6.972 1.00 0.00 C ATOM 445 C SER A 47 2.023 6.500 5.594 1.00 0.00 C ATOM 446 O SER A 47 0.899 6.015 5.423 1.00 0.00 O ATOM 447 CB SER A 47 3.271 4.960 7.184 1.00 0.00 C ATOM 448 OG SER A 47 3.938 4.856 8.429 1.00 0.00 O ATOM 0 H SER A 47 1.287 5.871 8.409 1.00 0.00 H new ATOM 0 HA SER A 47 3.536 7.089 7.011 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.460 4.234 7.141 1.00 0.00 H new ATOM 0 HB3 SER A 47 3.961 4.715 6.377 1.00 0.00 H new ATOM 0 HG SER A 47 4.284 3.946 8.540 1.00 0.00 H new ATOM 454 N PRO A 48 2.673 7.181 4.599 1.00 0.00 N ATOM 455 CA PRO A 48 2.135 7.305 3.235 1.00 0.00 C ATOM 456 C PRO A 48 2.202 5.992 2.448 1.00 0.00 C ATOM 457 O PRO A 48 3.002 5.109 2.759 1.00 0.00 O ATOM 458 CB PRO A 48 2.999 8.405 2.561 1.00 0.00 C ATOM 459 CG PRO A 48 3.990 8.862 3.590 1.00 0.00 C ATOM 460 CD PRO A 48 3.960 7.879 4.745 1.00 0.00 C ATOM 0 HA PRO A 48 1.076 7.560 3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.508 8.013 1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.377 9.235 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.990 8.912 3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 48 3.742 9.865 3.938 1.00 0.00 H new ATOM 0 HD2 PRO A 48 4.797 7.183 4.696 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.027 8.391 5.705 1.00 0.00 H new ATOM 468 N LEU A 49 1.368 5.921 1.408 1.00 0.00 N ATOM 469 CA LEU A 49 1.277 4.790 0.475 1.00 0.00 C ATOM 470 C LEU A 49 2.643 4.442 -0.133 1.00 0.00 C ATOM 471 O LEU A 49 2.883 3.283 -0.429 1.00 0.00 O ATOM 472 CB LEU A 49 0.225 5.102 -0.639 1.00 0.00 C ATOM 473 CG LEU A 49 -1.281 4.830 -0.298 1.00 0.00 C ATOM 474 CD1 LEU A 49 -1.603 3.326 -0.387 1.00 0.00 C ATOM 475 CD2 LEU A 49 -1.674 5.397 1.079 1.00 0.00 C ATOM 0 H LEU A 49 0.716 6.672 1.183 1.00 0.00 H new ATOM 0 HA LEU A 49 0.948 3.914 1.033 1.00 0.00 H new ATOM 0 HB2 LEU A 49 0.325 6.152 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.483 4.516 -1.521 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.879 5.354 -1.044 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.654 3.164 -0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.404 2.970 -1.398 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.980 2.778 0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.725 5.185 1.273 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.062 4.933 1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -1.513 6.475 1.088 1.00 0.00 H new ATOM 487 N LYS A 50 3.531 5.452 -0.300 1.00 0.00 N ATOM 488 CA LYS A 50 4.905 5.269 -0.820 1.00 0.00 C ATOM 489 C LYS A 50 5.693 4.166 -0.069 1.00 0.00 C ATOM 490 O LYS A 50 6.444 3.406 -0.692 1.00 0.00 O ATOM 491 CB LYS A 50 5.668 6.643 -0.807 1.00 0.00 C ATOM 492 CG LYS A 50 5.976 7.276 0.590 1.00 0.00 C ATOM 493 CD LYS A 50 7.320 6.804 1.216 1.00 0.00 C ATOM 494 CE LYS A 50 7.555 7.334 2.643 1.00 0.00 C ATOM 495 NZ LYS A 50 7.710 8.809 2.674 1.00 0.00 N ATOM 0 H LYS A 50 3.311 6.422 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 50 4.825 4.920 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.613 6.510 -1.333 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.082 7.360 -1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.995 8.361 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.163 7.034 1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.340 5.714 1.234 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.142 7.127 0.577 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.718 7.045 3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.448 6.868 3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.764 9.132 3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.581 9.077 2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.893 9.254 2.209 1.00 0.00 H new ATOM 509 N THR A 51 5.528 4.103 1.272 1.00 0.00 N ATOM 510 CA THR A 51 6.239 3.120 2.113 1.00 0.00 C ATOM 511 C THR A 51 5.709 1.680 1.852 1.00 0.00 C ATOM 512 O THR A 51 6.469 0.704 1.905 1.00 0.00 O ATOM 513 CB THR A 51 6.179 3.506 3.641 1.00 0.00 C ATOM 514 OG1 THR A 51 7.245 2.873 4.359 1.00 0.00 O ATOM 515 CG2 THR A 51 4.863 3.125 4.315 1.00 0.00 C ATOM 0 H THR A 51 4.908 4.723 1.793 1.00 0.00 H new ATOM 0 HA THR A 51 7.291 3.138 1.830 1.00 0.00 H new ATOM 0 HB THR A 51 6.272 4.592 3.671 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.196 3.123 5.305 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.893 3.420 5.364 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.038 3.635 3.818 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.717 2.047 4.245 1.00 0.00 H new ATOM 523 N LEU A 52 4.394 1.587 1.545 1.00 0.00 N ATOM 524 CA LEU A 52 3.721 0.336 1.143 1.00 0.00 C ATOM 525 C LEU A 52 4.170 -0.087 -0.264 1.00 0.00 C ATOM 526 O LEU A 52 4.336 -1.278 -0.535 1.00 0.00 O ATOM 527 CB LEU A 52 2.171 0.531 1.229 1.00 0.00 C ATOM 528 CG LEU A 52 1.252 -0.623 0.662 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.026 -0.790 1.508 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.871 -0.401 -0.834 1.00 0.00 C ATOM 0 H LEU A 52 3.766 2.390 1.571 1.00 0.00 H new ATOM 0 HA LEU A 52 4.001 -0.469 1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.910 0.683 2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.919 1.450 0.701 1.00 0.00 H new ATOM 0 HG LEU A 52 1.841 -1.538 0.724 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.636 -1.591 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.247 -1.037 2.534 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.593 0.141 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.239 -1.222 -1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.330 0.540 -0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.777 -0.366 -1.439 1.00 0.00 H new ATOM 542 N MET A 53 4.339 0.915 -1.155 1.00 0.00 N ATOM 543 CA MET A 53 4.839 0.716 -2.532 1.00 0.00 C ATOM 544 C MET A 53 6.229 0.076 -2.502 1.00 0.00 C ATOM 545 O MET A 53 6.513 -0.855 -3.261 1.00 0.00 O ATOM 546 CB MET A 53 4.891 2.056 -3.321 1.00 0.00 C ATOM 547 CG MET A 53 3.542 2.756 -3.464 1.00 0.00 C ATOM 548 SD MET A 53 3.665 4.319 -4.355 1.00 0.00 S ATOM 549 CE MET A 53 2.000 4.946 -4.161 1.00 0.00 C ATOM 0 H MET A 53 4.131 1.889 -0.937 1.00 0.00 H new ATOM 0 HA MET A 53 4.144 0.050 -3.043 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.586 2.731 -2.821 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.294 1.863 -4.315 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.848 2.097 -3.987 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.124 2.938 -2.474 1.00 0.00 H new ATOM 0 HE1 MET A 53 1.909 5.903 -4.675 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.292 4.236 -4.589 1.00 0.00 H new ATOM 0 HE3 MET A 53 1.783 5.081 -3.101 1.00 0.00 H new ATOM 559 N SER A 54 7.058 0.589 -1.576 1.00 0.00 N ATOM 560 CA SER A 54 8.410 0.088 -1.317 1.00 0.00 C ATOM 561 C SER A 54 8.370 -1.376 -0.847 1.00 0.00 C ATOM 562 O SER A 54 9.146 -2.203 -1.313 1.00 0.00 O ATOM 563 CB SER A 54 9.093 0.983 -0.258 1.00 0.00 C ATOM 564 OG SER A 54 9.083 2.345 -0.658 1.00 0.00 O ATOM 0 H SER A 54 6.799 1.375 -0.980 1.00 0.00 H new ATOM 0 HA SER A 54 8.986 0.123 -2.242 1.00 0.00 H new ATOM 0 HB2 SER A 54 8.580 0.878 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 54 10.121 0.653 -0.106 1.00 0.00 H new ATOM 0 HG SER A 54 8.173 2.701 -0.584 1.00 0.00 H new ATOM 570 N HIS A 55 7.414 -1.685 0.041 1.00 0.00 N ATOM 571 CA HIS A 55 7.299 -3.007 0.678 1.00 0.00 C ATOM 572 C HIS A 55 6.872 -4.083 -0.353 1.00 0.00 C ATOM 573 O HIS A 55 7.411 -5.197 -0.360 1.00 0.00 O ATOM 574 CB HIS A 55 6.281 -2.917 1.847 1.00 0.00 C ATOM 575 CG HIS A 55 6.452 -3.971 2.914 1.00 0.00 C ATOM 576 ND1 HIS A 55 6.236 -5.315 2.698 1.00 0.00 N ATOM 577 CD2 HIS A 55 6.811 -3.862 4.218 1.00 0.00 C ATOM 578 CE1 HIS A 55 6.453 -5.980 3.816 1.00 0.00 C ATOM 579 NE2 HIS A 55 6.802 -5.124 4.749 1.00 0.00 N ATOM 0 H HIS A 55 6.696 -1.024 0.339 1.00 0.00 H new ATOM 0 HA HIS A 55 8.271 -3.305 1.071 1.00 0.00 H new ATOM 0 HB2 HIS A 55 6.366 -1.934 2.310 1.00 0.00 H new ATOM 0 HB3 HIS A 55 5.273 -2.992 1.440 1.00 0.00 H new ATOM 0 HD2 HIS A 55 7.058 -2.949 4.740 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.359 -7.048 3.943 1.00 0.00 H new ATOM 0 HE2 HIS A 55 7.030 -5.361 5.714 1.00 0.00 H new ATOM 588 N TYR A 56 5.870 -3.728 -1.183 1.00 0.00 N ATOM 589 CA TYR A 56 5.367 -4.570 -2.291 1.00 0.00 C ATOM 590 C TYR A 56 6.487 -4.917 -3.295 1.00 0.00 C ATOM 591 O TYR A 56 6.710 -6.095 -3.597 1.00 0.00 O ATOM 592 CB TYR A 56 4.201 -3.838 -3.023 1.00 0.00 C ATOM 593 CG TYR A 56 3.524 -4.651 -4.158 1.00 0.00 C ATOM 594 CD1 TYR A 56 3.989 -4.602 -5.481 1.00 0.00 C ATOM 595 CD2 TYR A 56 2.424 -5.471 -3.899 1.00 0.00 C ATOM 596 CE1 TYR A 56 3.382 -5.334 -6.486 1.00 0.00 C ATOM 597 CE2 TYR A 56 1.814 -6.203 -4.906 1.00 0.00 C ATOM 598 CZ TYR A 56 2.296 -6.134 -6.193 1.00 0.00 C ATOM 599 OH TYR A 56 1.680 -6.855 -7.196 1.00 0.00 O ATOM 0 H TYR A 56 5.380 -2.837 -1.103 1.00 0.00 H new ATOM 0 HA TYR A 56 5.002 -5.505 -1.865 1.00 0.00 H new ATOM 0 HB2 TYR A 56 3.443 -3.569 -2.288 1.00 0.00 H new ATOM 0 HB3 TYR A 56 4.583 -2.907 -3.442 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.839 -3.980 -5.720 1.00 0.00 H new ATOM 0 HD2 TYR A 56 2.040 -5.536 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 56 3.757 -5.280 -7.497 1.00 0.00 H new ATOM 0 HE2 TYR A 56 0.962 -6.827 -4.681 1.00 0.00 H new ATOM 0 HH TYR A 56 0.933 -7.366 -6.820 1.00 0.00 H new ATOM 609 N GLU A 57 7.171 -3.871 -3.809 1.00 0.00 N ATOM 610 CA GLU A 57 8.194 -4.038 -4.862 1.00 0.00 C ATOM 611 C GLU A 57 9.392 -4.864 -4.333 1.00 0.00 C ATOM 612 O GLU A 57 9.876 -5.744 -5.028 1.00 0.00 O ATOM 613 CB GLU A 57 8.661 -2.681 -5.473 1.00 0.00 C ATOM 614 CG GLU A 57 9.378 -1.746 -4.495 1.00 0.00 C ATOM 615 CD GLU A 57 9.979 -0.499 -5.147 1.00 0.00 C ATOM 616 OE1 GLU A 57 10.871 -0.638 -6.011 1.00 0.00 O ATOM 617 OE2 GLU A 57 9.590 0.634 -4.786 1.00 0.00 O ATOM 0 H GLU A 57 7.033 -2.905 -3.512 1.00 0.00 H new ATOM 0 HA GLU A 57 7.726 -4.591 -5.677 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.327 -2.887 -6.311 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.791 -2.163 -5.877 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.673 -1.435 -3.724 1.00 0.00 H new ATOM 0 HG3 GLU A 57 10.173 -2.300 -3.996 1.00 0.00 H new ATOM 624 N GLU A 58 9.833 -4.600 -3.079 1.00 0.00 N ATOM 625 CA GLU A 58 10.905 -5.387 -2.423 1.00 0.00 C ATOM 626 C GLU A 58 10.545 -6.890 -2.347 1.00 0.00 C ATOM 627 O GLU A 58 11.396 -7.741 -2.642 1.00 0.00 O ATOM 628 CB GLU A 58 11.226 -4.829 -1.005 1.00 0.00 C ATOM 629 CG GLU A 58 11.953 -3.471 -1.003 1.00 0.00 C ATOM 630 CD GLU A 58 12.191 -2.922 0.416 1.00 0.00 C ATOM 631 OE1 GLU A 58 13.208 -3.288 1.047 1.00 0.00 O ATOM 632 OE2 GLU A 58 11.350 -2.140 0.916 1.00 0.00 O ATOM 0 H GLU A 58 9.462 -3.846 -2.501 1.00 0.00 H new ATOM 0 HA GLU A 58 11.798 -5.289 -3.040 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.294 -4.729 -0.448 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.839 -5.556 -0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.911 -3.577 -1.512 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.367 -2.750 -1.573 1.00 0.00 H new ATOM 639 N ALA A 59 9.286 -7.189 -1.961 1.00 0.00 N ATOM 640 CA ALA A 59 8.774 -8.568 -1.776 1.00 0.00 C ATOM 641 C ALA A 59 9.068 -9.518 -2.962 1.00 0.00 C ATOM 642 O ALA A 59 9.697 -10.565 -2.772 1.00 0.00 O ATOM 643 CB ALA A 59 7.264 -8.523 -1.491 1.00 0.00 C ATOM 0 H ALA A 59 8.587 -6.472 -1.766 1.00 0.00 H new ATOM 0 HA ALA A 59 9.313 -8.985 -0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.889 -9.537 -1.355 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.082 -7.944 -0.585 1.00 0.00 H new ATOM 0 HB3 ALA A 59 6.749 -8.055 -2.330 1.00 0.00 H new ATOM 756 N LEU A 67 6.297 -0.048 -10.551 1.00 0.00 N ATOM 757 CA LEU A 67 4.923 -0.325 -10.996 1.00 0.00 C ATOM 758 C LEU A 67 3.939 0.637 -10.297 1.00 0.00 C ATOM 759 O LEU A 67 4.218 1.144 -9.200 1.00 0.00 O ATOM 760 CB LEU A 67 4.538 -1.842 -10.794 1.00 0.00 C ATOM 761 CG LEU A 67 5.063 -2.623 -9.518 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.578 -2.856 -9.546 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.645 -1.952 -8.203 1.00 0.00 C ATOM 0 HA LEU A 67 4.859 -0.143 -12.069 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.450 -1.904 -10.788 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.884 -2.385 -11.673 1.00 0.00 H new ATOM 0 HG LEU A 67 4.580 -3.599 -9.561 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.880 -3.395 -8.648 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.840 -3.443 -10.426 1.00 0.00 H new ATOM 0 HD13 LEU A 67 7.093 -1.896 -9.584 1.00 0.00 H new ATOM 0 HD21 LEU A 67 5.031 -2.528 -7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.049 -0.940 -8.166 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.557 -1.910 -8.146 1.00 0.00 H new ATOM 775 N SER A 68 2.808 0.895 -10.961 1.00 0.00 N ATOM 776 CA SER A 68 1.781 1.842 -10.495 1.00 0.00 C ATOM 777 C SER A 68 0.836 1.182 -9.482 1.00 0.00 C ATOM 778 O SER A 68 0.696 -0.040 -9.458 1.00 0.00 O ATOM 779 CB SER A 68 0.989 2.382 -11.703 1.00 0.00 C ATOM 780 OG SER A 68 1.861 2.971 -12.657 1.00 0.00 O ATOM 0 H SER A 68 2.574 0.449 -11.848 1.00 0.00 H new ATOM 0 HA SER A 68 2.277 2.671 -9.991 1.00 0.00 H new ATOM 0 HB2 SER A 68 0.429 1.571 -12.168 1.00 0.00 H new ATOM 0 HB3 SER A 68 0.261 3.120 -11.366 1.00 0.00 H new ATOM 0 HG SER A 68 1.338 3.305 -13.415 1.00 0.00 H new ATOM 786 N PHE A 69 0.199 2.020 -8.650 1.00 0.00 N ATOM 787 CA PHE A 69 -0.748 1.600 -7.596 1.00 0.00 C ATOM 788 C PHE A 69 -2.065 2.346 -7.791 1.00 0.00 C ATOM 789 O PHE A 69 -2.071 3.579 -7.933 1.00 0.00 O ATOM 790 CB PHE A 69 -0.172 1.872 -6.172 1.00 0.00 C ATOM 791 CG PHE A 69 0.937 0.900 -5.760 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.204 0.983 -6.328 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.707 -0.106 -4.819 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.197 0.101 -5.975 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.708 -0.992 -4.466 1.00 0.00 C ATOM 796 CZ PHE A 69 2.952 -0.888 -5.046 1.00 0.00 C ATOM 0 H PHE A 69 0.328 3.031 -8.689 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.915 0.526 -7.677 1.00 0.00 H new ATOM 0 HB2 PHE A 69 0.217 2.890 -6.135 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.982 1.814 -5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 69 2.410 1.752 -7.057 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.267 -0.193 -4.360 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.174 0.183 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.514 -1.764 -3.736 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.735 -1.580 -4.774 1.00 0.00 H new ATOM 806 N PHE A 70 -3.179 1.590 -7.816 1.00 0.00 N ATOM 807 CA PHE A 70 -4.538 2.142 -7.970 1.00 0.00 C ATOM 808 C PHE A 70 -5.498 1.559 -6.906 1.00 0.00 C ATOM 809 O PHE A 70 -5.449 0.376 -6.577 1.00 0.00 O ATOM 810 CB PHE A 70 -5.080 1.894 -9.405 1.00 0.00 C ATOM 811 CG PHE A 70 -4.450 2.774 -10.494 1.00 0.00 C ATOM 812 CD1 PHE A 70 -3.240 2.433 -11.098 1.00 0.00 C ATOM 813 CD2 PHE A 70 -5.084 3.940 -10.920 1.00 0.00 C ATOM 814 CE1 PHE A 70 -2.690 3.224 -12.086 1.00 0.00 C ATOM 815 CE2 PHE A 70 -4.533 4.729 -11.911 1.00 0.00 C ATOM 816 CZ PHE A 70 -3.337 4.370 -12.495 1.00 0.00 C ATOM 0 H PHE A 70 -3.161 0.574 -7.729 1.00 0.00 H new ATOM 0 HA PHE A 70 -4.481 3.219 -7.815 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.917 0.848 -9.664 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -6.158 2.058 -9.404 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -2.725 1.536 -10.788 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -6.021 4.231 -10.468 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -1.751 2.944 -12.540 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -5.040 5.628 -12.229 1.00 0.00 H new ATOM 0 HZ PHE A 70 -2.908 4.986 -13.272 1.00 0.00 H new ATOM 826 N PHE A 71 -6.350 2.448 -6.380 1.00 0.00 N ATOM 827 CA PHE A 71 -7.375 2.151 -5.368 1.00 0.00 C ATOM 828 C PHE A 71 -8.706 2.763 -5.836 1.00 0.00 C ATOM 829 O PHE A 71 -8.827 3.986 -5.885 1.00 0.00 O ATOM 830 CB PHE A 71 -6.937 2.735 -3.991 1.00 0.00 C ATOM 831 CG PHE A 71 -7.944 2.525 -2.859 1.00 0.00 C ATOM 832 CD1 PHE A 71 -8.100 1.270 -2.271 1.00 0.00 C ATOM 833 CD2 PHE A 71 -8.738 3.577 -2.392 1.00 0.00 C ATOM 834 CE1 PHE A 71 -9.018 1.077 -1.260 1.00 0.00 C ATOM 835 CE2 PHE A 71 -9.653 3.379 -1.379 1.00 0.00 C ATOM 836 CZ PHE A 71 -9.794 2.129 -0.814 1.00 0.00 C ATOM 0 H PHE A 71 -6.345 3.430 -6.657 1.00 0.00 H new ATOM 0 HA PHE A 71 -7.499 1.075 -5.248 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.988 2.281 -3.704 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -6.757 3.804 -4.106 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.496 0.441 -2.611 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -8.633 4.558 -2.831 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.131 0.099 -0.815 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.258 4.202 -1.029 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.512 1.972 -0.022 1.00 0.00 H new ATOM 846 N ASP A 72 -9.685 1.901 -6.187 1.00 0.00 N ATOM 847 CA ASP A 72 -11.005 2.298 -6.754 1.00 0.00 C ATOM 848 C ASP A 72 -10.852 3.210 -8.012 1.00 0.00 C ATOM 849 O ASP A 72 -11.704 4.046 -8.323 1.00 0.00 O ATOM 850 CB ASP A 72 -11.891 2.939 -5.634 1.00 0.00 C ATOM 851 CG ASP A 72 -13.363 3.167 -6.041 1.00 0.00 C ATOM 852 OD1 ASP A 72 -14.068 2.175 -6.312 1.00 0.00 O ATOM 853 OD2 ASP A 72 -13.822 4.334 -6.093 1.00 0.00 O ATOM 0 H ASP A 72 -9.585 0.891 -6.085 1.00 0.00 H new ATOM 0 HA ASP A 72 -11.518 1.405 -7.110 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.865 2.296 -4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -11.454 3.895 -5.344 1.00 0.00 H new ATOM 858 N GLY A 73 -9.745 2.994 -8.748 1.00 0.00 N ATOM 859 CA GLY A 73 -9.420 3.762 -9.961 1.00 0.00 C ATOM 860 C GLY A 73 -8.541 4.991 -9.696 1.00 0.00 C ATOM 861 O GLY A 73 -7.920 5.514 -10.626 1.00 0.00 O ATOM 0 H GLY A 73 -9.052 2.282 -8.517 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -8.911 3.108 -10.669 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -10.347 4.085 -10.435 1.00 0.00 H new ATOM 865 N THR A 74 -8.501 5.450 -8.428 1.00 0.00 N ATOM 866 CA THR A 74 -7.662 6.586 -7.987 1.00 0.00 C ATOM 867 C THR A 74 -6.168 6.193 -7.988 1.00 0.00 C ATOM 868 O THR A 74 -5.802 5.105 -7.543 1.00 0.00 O ATOM 869 CB THR A 74 -8.102 7.069 -6.556 1.00 0.00 C ATOM 870 OG1 THR A 74 -9.482 7.470 -6.600 1.00 0.00 O ATOM 871 CG2 THR A 74 -7.250 8.237 -6.001 1.00 0.00 C ATOM 0 H THR A 74 -9.054 5.040 -7.675 1.00 0.00 H new ATOM 0 HA THR A 74 -7.800 7.408 -8.689 1.00 0.00 H new ATOM 0 HB THR A 74 -7.951 6.227 -5.881 1.00 0.00 H new ATOM 0 HG1 THR A 74 -9.764 7.771 -5.711 1.00 0.00 H new ATOM 0 HG21 THR A 74 -7.613 8.514 -5.011 1.00 0.00 H new ATOM 0 HG22 THR A 74 -6.208 7.926 -5.931 1.00 0.00 H new ATOM 0 HG23 THR A 74 -7.328 9.094 -6.670 1.00 0.00 H new ATOM 879 N LYS A 75 -5.322 7.111 -8.473 1.00 0.00 N ATOM 880 CA LYS A 75 -3.872 6.899 -8.560 1.00 0.00 C ATOM 881 C LYS A 75 -3.231 7.369 -7.254 1.00 0.00 C ATOM 882 O LYS A 75 -3.329 8.550 -6.900 1.00 0.00 O ATOM 883 CB LYS A 75 -3.254 7.644 -9.781 1.00 0.00 C ATOM 884 CG LYS A 75 -1.710 7.525 -9.909 1.00 0.00 C ATOM 885 CD LYS A 75 -1.219 6.057 -10.000 1.00 0.00 C ATOM 886 CE LYS A 75 0.296 5.937 -10.220 1.00 0.00 C ATOM 887 NZ LYS A 75 1.079 6.503 -9.096 1.00 0.00 N ATOM 0 H LYS A 75 -5.624 8.023 -8.816 1.00 0.00 H new ATOM 0 HA LYS A 75 -3.676 5.837 -8.708 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -3.710 7.257 -10.692 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -3.518 8.700 -9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -1.382 8.067 -10.796 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -1.242 8.006 -9.050 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -1.489 5.533 -9.083 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -1.739 5.557 -10.817 1.00 0.00 H new ATOM 0 HE2 LYS A 75 0.559 4.887 -10.350 1.00 0.00 H new ATOM 0 HE3 LYS A 75 0.568 6.450 -11.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 1.995 6.015 -9.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 1.238 7.518 -9.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 0.554 6.374 -8.208 1.00 0.00 H new ATOM 901 N LEU A 76 -2.606 6.430 -6.531 1.00 0.00 N ATOM 902 CA LEU A 76 -1.821 6.748 -5.338 1.00 0.00 C ATOM 903 C LEU A 76 -0.457 7.263 -5.826 1.00 0.00 C ATOM 904 O LEU A 76 0.320 6.499 -6.411 1.00 0.00 O ATOM 905 CB LEU A 76 -1.645 5.512 -4.403 1.00 0.00 C ATOM 906 CG LEU A 76 -2.946 4.778 -3.933 1.00 0.00 C ATOM 907 CD1 LEU A 76 -4.038 5.775 -3.513 1.00 0.00 C ATOM 908 CD2 LEU A 76 -3.471 3.784 -4.970 1.00 0.00 C ATOM 0 H LEU A 76 -2.632 5.436 -6.757 1.00 0.00 H new ATOM 0 HA LEU A 76 -2.338 7.501 -4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -1.015 4.786 -4.918 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -1.100 5.835 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.668 4.196 -3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -4.926 5.229 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -3.673 6.389 -2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -4.291 6.415 -4.358 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -4.374 3.305 -4.591 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.702 4.312 -5.895 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.712 3.026 -5.164 1.00 0.00 H new ATOM 920 N SER A 77 -0.215 8.564 -5.656 1.00 0.00 N ATOM 921 CA SER A 77 0.989 9.240 -6.157 1.00 0.00 C ATOM 922 C SER A 77 2.207 8.985 -5.235 1.00 0.00 C ATOM 923 O SER A 77 3.356 8.998 -5.703 1.00 0.00 O ATOM 924 CB SER A 77 0.699 10.750 -6.296 1.00 0.00 C ATOM 925 OG SER A 77 1.767 11.433 -6.934 1.00 0.00 O ATOM 0 H SER A 77 -0.854 9.187 -5.162 1.00 0.00 H new ATOM 0 HA SER A 77 1.244 8.832 -7.135 1.00 0.00 H new ATOM 0 HB2 SER A 77 -0.218 10.893 -6.868 1.00 0.00 H new ATOM 0 HB3 SER A 77 0.530 11.180 -5.309 1.00 0.00 H new ATOM 0 HG SER A 77 1.549 12.386 -7.007 1.00 0.00 H new ATOM 931 N GLY A 78 1.946 8.767 -3.931 1.00 0.00 N ATOM 932 CA GLY A 78 2.992 8.463 -2.946 1.00 0.00 C ATOM 933 C GLY A 78 2.743 9.103 -1.583 1.00 0.00 C ATOM 934 O GLY A 78 2.740 8.413 -0.560 1.00 0.00 O ATOM 0 H GLY A 78 1.006 8.797 -3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 78 3.064 7.382 -2.824 1.00 0.00 H new ATOM 0 HA3 GLY A 78 3.953 8.805 -3.330 1.00 0.00 H new ATOM 938 N ARG A 79 2.501 10.426 -1.583 1.00 0.00 N ATOM 939 CA ARG A 79 2.476 11.268 -0.351 1.00 0.00 C ATOM 940 C ARG A 79 1.110 11.272 0.356 1.00 0.00 C ATOM 941 O ARG A 79 0.956 11.965 1.368 1.00 0.00 O ATOM 942 CB ARG A 79 2.890 12.721 -0.715 1.00 0.00 C ATOM 943 CG ARG A 79 4.331 12.868 -1.249 1.00 0.00 C ATOM 944 CD ARG A 79 4.623 14.281 -1.794 1.00 0.00 C ATOM 945 NE ARG A 79 4.368 15.348 -0.803 1.00 0.00 N ATOM 946 CZ ARG A 79 3.485 16.353 -0.944 1.00 0.00 C ATOM 947 NH1 ARG A 79 2.720 16.446 -2.022 1.00 0.00 N ATOM 948 NH2 ARG A 79 3.359 17.256 0.011 1.00 0.00 N ATOM 0 H ARG A 79 2.315 10.953 -2.436 1.00 0.00 H new ATOM 0 HA ARG A 79 3.185 10.831 0.352 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.198 13.104 -1.465 1.00 0.00 H new ATOM 0 HB3 ARG A 79 2.779 13.348 0.170 1.00 0.00 H new ATOM 0 HG2 ARG A 79 5.035 12.639 -0.449 1.00 0.00 H new ATOM 0 HG3 ARG A 79 4.497 12.137 -2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 79 5.663 14.332 -2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 79 4.008 14.458 -2.676 1.00 0.00 H new ATOM 0 HE ARG A 79 4.908 15.320 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 79 2.795 15.748 -2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 79 2.056 17.215 -2.111 1.00 0.00 H new ATOM 0 HH21 ARG A 79 3.931 17.191 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 79 2.690 18.019 -0.094 1.00 0.00 H new ATOM 962 N GLU A 80 0.123 10.513 -0.156 1.00 0.00 N ATOM 963 CA GLU A 80 -1.187 10.396 0.494 1.00 0.00 C ATOM 964 C GLU A 80 -1.106 9.292 1.544 1.00 0.00 C ATOM 965 O GLU A 80 -0.345 8.336 1.408 1.00 0.00 O ATOM 966 CB GLU A 80 -2.351 10.126 -0.515 1.00 0.00 C ATOM 967 CG GLU A 80 -2.280 8.807 -1.309 1.00 0.00 C ATOM 968 CD GLU A 80 -1.146 8.772 -2.335 1.00 0.00 C ATOM 969 OE1 GLU A 80 -1.053 9.706 -3.161 1.00 0.00 O ATOM 970 OE2 GLU A 80 -0.317 7.850 -2.299 1.00 0.00 O ATOM 0 H GLU A 80 0.212 9.974 -1.017 1.00 0.00 H new ATOM 0 HA GLU A 80 -1.423 11.352 0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -3.291 10.142 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -2.384 10.951 -1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -2.154 7.979 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -3.229 8.650 -1.822 1.00 0.00 H new ATOM 977 N LEU A 81 -1.883 9.468 2.591 1.00 0.00 N ATOM 978 CA LEU A 81 -1.989 8.546 3.719 1.00 0.00 C ATOM 979 C LEU A 81 -3.264 7.696 3.542 1.00 0.00 C ATOM 980 O LEU A 81 -4.223 8.176 2.926 1.00 0.00 O ATOM 981 CB LEU A 81 -2.043 9.405 5.013 1.00 0.00 C ATOM 982 CG LEU A 81 -0.897 10.468 5.153 1.00 0.00 C ATOM 983 CD1 LEU A 81 -1.097 11.412 6.351 1.00 0.00 C ATOM 984 CD2 LEU A 81 0.483 9.798 5.212 1.00 0.00 C ATOM 0 H LEU A 81 -2.484 10.286 2.691 1.00 0.00 H new ATOM 0 HA LEU A 81 -1.140 7.865 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -3.003 9.921 5.049 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -2.007 8.739 5.875 1.00 0.00 H new ATOM 0 HG LEU A 81 -0.945 11.085 4.255 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -0.273 12.124 6.395 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -2.037 11.952 6.236 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -1.123 10.830 7.272 1.00 0.00 H new ATOM 0 HD21 LEU A 81 1.254 10.562 5.309 1.00 0.00 H new ATOM 0 HD22 LEU A 81 0.526 9.128 6.071 1.00 0.00 H new ATOM 0 HD23 LEU A 81 0.650 9.228 4.298 1.00 0.00 H new ATOM 996 N PRO A 82 -3.321 6.428 4.064 1.00 0.00 N ATOM 997 CA PRO A 82 -4.528 5.572 3.922 1.00 0.00 C ATOM 998 C PRO A 82 -5.733 6.170 4.689 1.00 0.00 C ATOM 999 O PRO A 82 -6.871 6.101 4.225 1.00 0.00 O ATOM 1000 CB PRO A 82 -4.064 4.208 4.497 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.973 4.565 5.461 1.00 0.00 C ATOM 1002 CD PRO A 82 -2.244 5.734 4.829 1.00 0.00 C ATOM 0 HA PRO A 82 -4.883 5.484 2.895 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.882 3.688 4.996 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.699 3.548 3.710 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.382 4.837 6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -2.300 3.723 5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -1.799 6.386 5.581 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -1.436 5.401 4.177 1.00 0.00 H new ATOM 1010 N ALA A 83 -5.434 6.803 5.843 1.00 0.00 N ATOM 1011 CA ALA A 83 -6.417 7.550 6.653 1.00 0.00 C ATOM 1012 C ALA A 83 -7.036 8.715 5.845 1.00 0.00 C ATOM 1013 O ALA A 83 -8.215 9.035 6.005 1.00 0.00 O ATOM 1014 CB ALA A 83 -5.752 8.076 7.936 1.00 0.00 C ATOM 0 H ALA A 83 -4.495 6.809 6.241 1.00 0.00 H new ATOM 0 HA ALA A 83 -7.223 6.869 6.926 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -6.485 8.626 8.527 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -5.372 7.237 8.519 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -4.927 8.739 7.673 1.00 0.00 H new ATOM 1020 N ASP A 84 -6.220 9.317 4.958 1.00 0.00 N ATOM 1021 CA ASP A 84 -6.636 10.449 4.103 1.00 0.00 C ATOM 1022 C ASP A 84 -7.564 9.966 2.973 1.00 0.00 C ATOM 1023 O ASP A 84 -8.600 10.578 2.705 1.00 0.00 O ATOM 1024 CB ASP A 84 -5.387 11.147 3.510 1.00 0.00 C ATOM 1025 CG ASP A 84 -5.726 12.349 2.605 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -5.871 13.477 3.127 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -5.841 12.176 1.371 1.00 0.00 O ATOM 0 H ASP A 84 -5.251 9.032 4.813 1.00 0.00 H new ATOM 0 HA ASP A 84 -7.187 11.163 4.715 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -4.748 11.485 4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -4.813 10.420 2.935 1.00 0.00 H new ATOM 1032 N LEU A 85 -7.181 8.845 2.333 1.00 0.00 N ATOM 1033 CA LEU A 85 -7.953 8.240 1.227 1.00 0.00 C ATOM 1034 C LEU A 85 -9.307 7.695 1.736 1.00 0.00 C ATOM 1035 O LEU A 85 -10.268 7.609 0.974 1.00 0.00 O ATOM 1036 CB LEU A 85 -7.137 7.079 0.606 1.00 0.00 C ATOM 1037 CG LEU A 85 -5.768 7.465 -0.044 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -4.864 6.229 -0.169 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -5.967 8.156 -1.423 1.00 0.00 C ATOM 0 H LEU A 85 -6.330 8.333 2.566 1.00 0.00 H new ATOM 0 HA LEU A 85 -8.145 9.008 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -6.950 6.338 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -7.752 6.596 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 85 -5.276 8.184 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -3.916 6.516 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -4.680 5.811 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -5.354 5.482 -0.793 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -4.995 8.411 -1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -6.490 7.478 -2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -6.555 9.064 -1.293 1.00 0.00 H new ATOM 1051 N GLY A 86 -9.371 7.374 3.041 1.00 0.00 N ATOM 1052 CA GLY A 86 -10.557 6.758 3.640 1.00 0.00 C ATOM 1053 C GLY A 86 -10.493 5.242 3.546 1.00 0.00 C ATOM 1054 O GLY A 86 -11.426 4.593 3.059 1.00 0.00 O ATOM 0 H GLY A 86 -8.608 7.534 3.699 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -10.638 7.058 4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -11.453 7.119 3.135 1.00 0.00 H new ATOM 1058 N MET A 87 -9.362 4.688 4.007 1.00 0.00 N ATOM 1059 CA MET A 87 -9.069 3.243 3.976 1.00 0.00 C ATOM 1060 C MET A 87 -9.026 2.687 5.405 1.00 0.00 C ATOM 1061 O MET A 87 -8.915 3.446 6.374 1.00 0.00 O ATOM 1062 CB MET A 87 -7.712 2.976 3.268 1.00 0.00 C ATOM 1063 CG MET A 87 -7.608 3.536 1.846 1.00 0.00 C ATOM 1064 SD MET A 87 -6.014 3.190 1.074 1.00 0.00 S ATOM 1065 CE MET A 87 -6.021 1.400 1.040 1.00 0.00 C ATOM 0 H MET A 87 -8.610 5.240 4.420 1.00 0.00 H new ATOM 0 HA MET A 87 -9.859 2.742 3.417 1.00 0.00 H new ATOM 0 HB2 MET A 87 -6.913 3.405 3.872 1.00 0.00 H new ATOM 0 HB3 MET A 87 -7.542 1.900 3.233 1.00 0.00 H new ATOM 0 HG2 MET A 87 -8.403 3.111 1.234 1.00 0.00 H new ATOM 0 HG3 MET A 87 -7.768 4.614 1.872 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.279 1.047 0.324 1.00 0.00 H new ATOM 0 HE2 MET A 87 -5.780 1.016 2.031 1.00 0.00 H new ATOM 0 HE3 MET A 87 -7.008 1.046 0.744 1.00 0.00 H new ATOM 1075 N GLU A 88 -9.074 1.358 5.510 1.00 0.00 N ATOM 1076 CA GLU A 88 -9.064 0.630 6.788 1.00 0.00 C ATOM 1077 C GLU A 88 -8.474 -0.779 6.555 1.00 0.00 C ATOM 1078 O GLU A 88 -8.335 -1.211 5.402 1.00 0.00 O ATOM 1079 CB GLU A 88 -10.513 0.545 7.350 1.00 0.00 C ATOM 1080 CG GLU A 88 -10.613 0.005 8.789 1.00 0.00 C ATOM 1081 CD GLU A 88 -12.042 -0.319 9.230 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -12.606 -1.325 8.751 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -12.598 0.386 10.094 1.00 0.00 O ATOM 0 H GLU A 88 -9.122 0.743 4.698 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.447 1.153 7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -10.960 1.539 7.317 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.106 -0.093 6.695 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.004 -0.895 8.872 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -10.190 0.740 9.473 1.00 0.00 H new ATOM 1090 N SER A 89 -8.128 -1.481 7.655 1.00 0.00 N ATOM 1091 CA SER A 89 -7.676 -2.881 7.618 1.00 0.00 C ATOM 1092 C SER A 89 -8.725 -3.760 6.884 1.00 0.00 C ATOM 1093 O SER A 89 -9.857 -3.921 7.365 1.00 0.00 O ATOM 1094 CB SER A 89 -7.450 -3.401 9.061 1.00 0.00 C ATOM 1095 OG SER A 89 -6.533 -2.584 9.770 1.00 0.00 O ATOM 0 H SER A 89 -8.156 -1.088 8.596 1.00 0.00 H new ATOM 0 HA SER A 89 -6.733 -2.937 7.074 1.00 0.00 H new ATOM 0 HB2 SER A 89 -8.401 -3.428 9.592 1.00 0.00 H new ATOM 0 HB3 SER A 89 -7.076 -4.424 9.026 1.00 0.00 H new ATOM 0 HG SER A 89 -6.413 -2.937 10.676 1.00 0.00 H new ATOM 1101 N GLY A 90 -8.353 -4.267 5.692 1.00 0.00 N ATOM 1102 CA GLY A 90 -9.232 -5.096 4.862 1.00 0.00 C ATOM 1103 C GLY A 90 -9.251 -4.666 3.397 1.00 0.00 C ATOM 1104 O GLY A 90 -9.491 -5.502 2.516 1.00 0.00 O ATOM 0 H GLY A 90 -7.432 -4.110 5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -8.909 -6.135 4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -10.246 -5.053 5.261 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.017 -3.351 3.140 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.088 -2.752 1.777 1.00 0.00 C ATOM 1110 C ASP A 91 -8.109 -3.390 0.780 1.00 0.00 C ATOM 1111 O ASP A 91 -7.166 -4.098 1.167 1.00 0.00 O ATOM 1112 CB ASP A 91 -8.888 -1.209 1.831 1.00 0.00 C ATOM 1113 CG ASP A 91 -10.162 -0.457 2.257 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -10.379 -0.270 3.466 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.963 -0.072 1.378 1.00 0.00 O ATOM 0 H ASP A 91 -8.775 -2.678 3.867 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.091 -2.966 1.407 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -8.083 -0.976 2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.573 -0.854 0.850 1.00 0.00 H new ATOM 1120 N LEU A 92 -8.305 -3.060 -0.513 1.00 0.00 N ATOM 1121 CA LEU A 92 -7.654 -3.748 -1.625 1.00 0.00 C ATOM 1122 C LEU A 92 -7.030 -2.692 -2.547 1.00 0.00 C ATOM 1123 O LEU A 92 -7.734 -1.928 -3.203 1.00 0.00 O ATOM 1124 CB LEU A 92 -8.665 -4.624 -2.418 1.00 0.00 C ATOM 1125 CG LEU A 92 -8.060 -5.460 -3.598 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -7.079 -6.539 -3.083 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -9.173 -6.073 -4.484 1.00 0.00 C ATOM 0 H LEU A 92 -8.924 -2.304 -0.807 1.00 0.00 H new ATOM 0 HA LEU A 92 -6.884 -4.414 -1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -9.148 -5.309 -1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -9.444 -3.975 -2.819 1.00 0.00 H new ATOM 0 HG LEU A 92 -7.487 -4.777 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -6.679 -7.100 -3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -6.261 -6.060 -2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -7.605 -7.219 -2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -8.720 -6.646 -5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -9.799 -6.730 -3.880 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -9.785 -5.275 -4.904 1.00 0.00 H new ATOM 1139 N ILE A 93 -5.710 -2.636 -2.528 1.00 0.00 N ATOM 1140 CA ILE A 93 -4.917 -1.832 -3.460 1.00 0.00 C ATOM 1141 C ILE A 93 -4.559 -2.723 -4.657 1.00 0.00 C ATOM 1142 O ILE A 93 -4.490 -3.950 -4.521 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.630 -1.266 -2.757 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -4.025 -0.580 -1.407 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.856 -0.280 -3.681 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.862 -0.100 -0.568 1.00 0.00 C ATOM 0 H ILE A 93 -5.144 -3.154 -1.856 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.489 -0.969 -3.801 1.00 0.00 H new ATOM 0 HB ILE A 93 -2.958 -2.099 -2.549 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.671 0.270 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.612 -1.284 -0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.973 0.090 -3.160 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.551 -0.797 -4.590 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -3.502 0.559 -3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.238 0.360 0.346 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.224 -0.946 -0.312 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.284 0.632 -1.132 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.360 -2.128 -5.833 1.00 0.00 N ATOM 1159 CA GLU A 94 -4.052 -2.864 -7.060 1.00 0.00 C ATOM 1160 C GLU A 94 -2.746 -2.325 -7.637 1.00 0.00 C ATOM 1161 O GLU A 94 -2.284 -1.246 -7.243 1.00 0.00 O ATOM 1162 CB GLU A 94 -5.202 -2.756 -8.089 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.540 -3.349 -7.606 1.00 0.00 C ATOM 1164 CD GLU A 94 -7.607 -3.423 -8.710 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.855 -2.395 -9.377 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -8.223 -4.496 -8.904 1.00 0.00 O ATOM 0 H GLU A 94 -4.408 -1.117 -5.962 1.00 0.00 H new ATOM 0 HA GLU A 94 -3.940 -3.923 -6.826 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -5.352 -1.706 -8.340 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -4.903 -3.263 -9.006 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -6.365 -4.350 -7.212 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -6.921 -2.745 -6.782 1.00 0.00 H new ATOM 1173 N VAL A 95 -2.158 -3.075 -8.575 1.00 0.00 N ATOM 1174 CA VAL A 95 -0.857 -2.757 -9.179 1.00 0.00 C ATOM 1175 C VAL A 95 -0.934 -2.994 -10.686 1.00 0.00 C ATOM 1176 O VAL A 95 -1.441 -4.021 -11.145 1.00 0.00 O ATOM 1177 CB VAL A 95 0.316 -3.588 -8.530 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.578 -3.618 -9.421 1.00 0.00 C ATOM 1179 CG2 VAL A 95 0.650 -3.045 -7.125 1.00 0.00 C ATOM 0 H VAL A 95 -2.576 -3.930 -8.941 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.633 -1.708 -8.987 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.031 -4.617 -8.437 1.00 0.00 H new ATOM 0 HG11 VAL A 95 2.356 -4.202 -8.930 1.00 0.00 H new ATOM 0 HG12 VAL A 95 1.335 -4.072 -10.381 1.00 0.00 H new ATOM 0 HG13 VAL A 95 1.935 -2.601 -9.581 1.00 0.00 H new ATOM 0 HG21 VAL A 95 1.461 -3.630 -6.692 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.956 -2.002 -7.201 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.231 -3.119 -6.487 1.00 0.00 H new ATOM 1189 N TRP A 96 -0.425 -2.021 -11.448 1.00 0.00 N ATOM 1190 CA TRP A 96 -0.565 -1.954 -12.904 1.00 0.00 C ATOM 1191 C TRP A 96 0.781 -1.536 -13.510 1.00 0.00 C ATOM 1192 O TRP A 96 1.397 -0.575 -13.044 1.00 0.00 O ATOM 1193 CB TRP A 96 -1.704 -0.952 -13.245 1.00 0.00 C ATOM 1194 CG TRP A 96 -3.057 -1.383 -12.680 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -3.672 -0.926 -11.543 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -3.918 -2.417 -13.196 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -4.861 -1.583 -11.342 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -5.030 -2.505 -12.336 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -3.857 -3.270 -14.303 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -6.068 -3.403 -12.553 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -4.887 -4.162 -14.515 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -5.982 -4.226 -13.642 1.00 0.00 C ATOM 0 H TRP A 96 0.107 -1.242 -11.060 1.00 0.00 H new ATOM 0 HA TRP A 96 -0.832 -2.923 -13.327 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -1.447 0.031 -12.851 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -1.782 -0.852 -14.328 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -3.277 -0.157 -10.896 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -5.512 -1.411 -10.576 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -3.017 -3.231 -14.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -6.915 -3.450 -11.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -4.849 -4.823 -15.368 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -6.772 -4.938 -13.833 1.00 0.00 H new