USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 413 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 30 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 40 MET CE :methyl -154:sc= -0.256 (180deg=-2.37!) USER MOD Set 2.1: A 34 CYS SG : rot 70:sc= -0.318 USER MOD Set 2.2: A 37 CYS SG : rot -43:sc= 0.244 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -3.6! C(o=-5.2!,f=-8.8!) USER MOD Set 2.4: A 59 CYS SG : rot 173:sc= -1.48 USER MOD Set 3.1: A 8 CYS SG : rot 158:sc= 0.555 USER MOD Set 3.2: A 11 CYS SG : rot -58:sc= -0.365 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -2.78 K(o=-4,f=-8!) USER MOD Set 3.4: A 31 CYS SG : rot -160:sc= -1.41 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 49:sc= 1.09 USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 1.2 (180deg=1.13) USER MOD Single : A 26 HIS : no HE2:sc= -2.15! C(o=-2.2!,f=-5.7!) USER MOD Single : A 27 TYR OH : rot 165:sc= -0.264 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 MET CE :methyl -160:sc= -0.325 (180deg=-0.61) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.35) USER MOD Single : A 52 SER OG : rot -45:sc= 0.756 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.256 K(o=-0.26,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.443 12.676 4.976 1.00 0.00 N ATOM 60 CA GLY A 7 7.433 12.144 3.626 1.00 0.00 C ATOM 61 C GLY A 7 6.857 10.743 3.560 1.00 0.00 C ATOM 62 O GLY A 7 5.691 10.527 3.892 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.851 12.804 2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.450 12.134 3.235 1.00 0.00 H new ATOM 66 N CYS A 8 7.675 9.789 3.128 1.00 0.00 N ATOM 67 CA CYS A 8 7.240 8.401 3.016 1.00 0.00 C ATOM 68 C CYS A 8 6.725 7.884 4.356 1.00 0.00 C ATOM 69 O CYS A 8 7.488 7.741 5.312 1.00 0.00 O ATOM 70 CB CYS A 8 8.392 7.522 2.526 1.00 0.00 C ATOM 71 SG CYS A 8 7.962 5.760 2.356 1.00 0.00 S ATOM 0 H CYS A 8 8.643 9.951 2.850 1.00 0.00 H new ATOM 0 HA CYS A 8 6.426 8.358 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.735 7.896 1.561 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.227 7.616 3.220 1.00 0.00 H new ATOM 0 HG CYS A 8 8.788 5.190 1.529 1.00 0.00 H new ATOM 76 N ASP A 9 5.428 7.604 4.417 1.00 0.00 N ATOM 77 CA ASP A 9 4.811 7.100 5.639 1.00 0.00 C ATOM 78 C ASP A 9 5.013 5.594 5.768 1.00 0.00 C ATOM 79 O ASP A 9 4.103 4.868 6.169 1.00 0.00 O ATOM 80 CB ASP A 9 3.318 7.431 5.654 1.00 0.00 C ATOM 81 CG ASP A 9 2.784 7.630 7.059 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.564 8.059 7.935 1.00 0.00 O ATOM 83 OD2 ASP A 9 1.586 7.356 7.284 1.00 0.00 O ATOM 0 H ASP A 9 4.783 7.717 3.635 1.00 0.00 H new ATOM 0 HA ASP A 9 5.292 7.586 6.488 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.143 8.335 5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.765 6.626 5.169 1.00 0.00 H new ATOM 88 N SER A 10 6.211 5.131 5.426 1.00 0.00 N ATOM 89 CA SER A 10 6.531 3.710 5.500 1.00 0.00 C ATOM 90 C SER A 10 7.931 3.497 6.067 1.00 0.00 C ATOM 91 O SER A 10 8.129 2.693 6.978 1.00 0.00 O ATOM 92 CB SER A 10 6.427 3.070 4.114 1.00 0.00 C ATOM 93 OG SER A 10 6.375 1.657 4.208 1.00 0.00 O ATOM 0 H SER A 10 6.976 5.719 5.095 1.00 0.00 H new ATOM 0 HA SER A 10 5.812 3.235 6.167 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.535 3.437 3.606 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.283 3.366 3.508 1.00 0.00 H new ATOM 0 HG SER A 10 6.307 1.272 3.310 1.00 0.00 H new ATOM 99 N CYS A 11 8.901 4.224 5.521 1.00 0.00 N ATOM 100 CA CYS A 11 10.283 4.116 5.970 1.00 0.00 C ATOM 101 C CYS A 11 10.726 5.393 6.678 1.00 0.00 C ATOM 102 O CYS A 11 11.867 5.502 7.126 1.00 0.00 O ATOM 103 CB CYS A 11 11.206 3.831 4.784 1.00 0.00 C ATOM 104 SG CYS A 11 11.264 5.168 3.548 1.00 0.00 S ATOM 0 H CYS A 11 8.754 4.894 4.766 1.00 0.00 H new ATOM 0 HA CYS A 11 10.345 3.289 6.677 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.214 3.652 5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.879 2.913 4.295 1.00 0.00 H new ATOM 0 HG CYS A 11 10.065 5.397 3.100 1.00 0.00 H new ATOM 109 N GLU A 12 9.815 6.357 6.774 1.00 0.00 N ATOM 110 CA GLU A 12 10.113 7.626 7.426 1.00 0.00 C ATOM 111 C GLU A 12 11.266 8.340 6.727 1.00 0.00 C ATOM 112 O GLU A 12 12.183 8.846 7.375 1.00 0.00 O ATOM 113 CB GLU A 12 10.457 7.399 8.900 1.00 0.00 C ATOM 114 CG GLU A 12 9.337 6.749 9.694 1.00 0.00 C ATOM 115 CD GLU A 12 9.056 7.465 11.001 1.00 0.00 C ATOM 116 OE1 GLU A 12 9.711 7.133 12.011 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.182 8.357 11.014 1.00 0.00 O ATOM 0 H GLU A 12 8.866 6.283 6.409 1.00 0.00 H new ATOM 0 HA GLU A 12 9.226 8.256 7.360 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.347 6.773 8.964 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.707 8.356 9.357 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.430 6.734 9.090 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.599 5.711 9.902 1.00 0.00 H new ATOM 124 N LYS A 13 11.214 8.377 5.400 1.00 0.00 N ATOM 125 CA LYS A 13 12.252 9.029 4.611 1.00 0.00 C ATOM 126 C LYS A 13 11.642 9.840 3.472 1.00 0.00 C ATOM 127 O LYS A 13 10.697 9.397 2.819 1.00 0.00 O ATOM 128 CB LYS A 13 13.222 7.988 4.047 1.00 0.00 C ATOM 129 CG LYS A 13 13.878 7.127 5.113 1.00 0.00 C ATOM 130 CD LYS A 13 15.385 7.063 4.928 1.00 0.00 C ATOM 131 CE LYS A 13 16.007 5.982 5.798 1.00 0.00 C ATOM 132 NZ LYS A 13 16.666 4.925 4.982 1.00 0.00 N ATOM 0 H LYS A 13 10.463 7.963 4.848 1.00 0.00 H new ATOM 0 HA LYS A 13 12.797 9.709 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.685 7.343 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.998 8.498 3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.648 7.530 6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.463 6.120 5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.616 6.867 3.881 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.825 8.029 5.176 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.739 6.432 6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.236 5.531 6.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.078 4.207 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.963 4.478 4.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.418 5.351 4.404 1.00 0.00 H new ATOM 146 N TYR A 14 12.188 11.028 3.239 1.00 0.00 N ATOM 147 CA TYR A 14 11.696 11.900 2.179 1.00 0.00 C ATOM 148 C TYR A 14 11.629 11.157 0.848 1.00 0.00 C ATOM 149 O TYR A 14 12.368 10.199 0.622 1.00 0.00 O ATOM 150 CB TYR A 14 12.596 13.130 2.044 1.00 0.00 C ATOM 151 CG TYR A 14 11.932 14.292 1.339 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.816 14.915 1.885 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.419 14.765 0.127 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.205 15.976 1.244 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.816 15.826 -0.520 1.00 0.00 C ATOM 156 CZ TYR A 14 10.709 16.428 0.042 1.00 0.00 C ATOM 157 OH TYR A 14 10.105 17.484 -0.600 1.00 0.00 O ATOM 0 H TYR A 14 12.971 11.409 3.770 1.00 0.00 H new ATOM 0 HA TYR A 14 10.689 12.221 2.446 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.911 13.450 3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.498 12.852 1.498 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.420 14.564 2.826 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.284 14.295 -0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.338 16.449 1.682 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.209 16.182 -1.461 1.00 0.00 H new ATOM 0 HH TYR A 14 10.584 17.678 -1.433 1.00 0.00 H new ATOM 167 N ILE A 15 10.739 11.608 -0.029 1.00 0.00 N ATOM 168 CA ILE A 15 10.575 10.988 -1.338 1.00 0.00 C ATOM 169 C ILE A 15 11.141 11.876 -2.441 1.00 0.00 C ATOM 170 O ILE A 15 10.427 12.694 -3.022 1.00 0.00 O ATOM 171 CB ILE A 15 9.094 10.692 -1.640 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.420 10.057 -0.423 1.00 0.00 C ATOM 173 CG2 ILE A 15 8.973 9.784 -2.855 1.00 0.00 C ATOM 174 CD1 ILE A 15 6.911 10.007 -0.525 1.00 0.00 C ATOM 0 H ILE A 15 10.120 12.400 0.143 1.00 0.00 H new ATOM 0 HA ILE A 15 11.126 10.048 -1.313 1.00 0.00 H new ATOM 0 HB ILE A 15 8.588 11.632 -1.862 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.801 9.044 -0.294 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.697 10.618 0.470 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.921 9.584 -3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.421 10.272 -3.720 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.490 8.845 -2.660 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.501 9.544 0.373 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.519 11.019 -0.623 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.625 9.421 -1.398 1.00 0.00 H new ATOM 186 N THR A 16 12.428 11.708 -2.727 1.00 0.00 N ATOM 187 CA THR A 16 13.090 12.493 -3.761 1.00 0.00 C ATOM 188 C THR A 16 12.545 12.153 -5.143 1.00 0.00 C ATOM 189 O THR A 16 13.083 11.293 -5.840 1.00 0.00 O ATOM 190 CB THR A 16 14.613 12.264 -3.752 1.00 0.00 C ATOM 191 OG1 THR A 16 14.903 10.888 -4.026 1.00 0.00 O ATOM 192 CG2 THR A 16 15.211 12.656 -2.410 1.00 0.00 C ATOM 0 H THR A 16 13.033 11.035 -2.257 1.00 0.00 H new ATOM 0 HA THR A 16 12.886 13.541 -3.541 1.00 0.00 H new ATOM 0 HB THR A 16 15.057 12.890 -4.526 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.403 10.600 -4.818 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.287 12.485 -2.428 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.014 13.711 -2.218 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.761 12.053 -1.621 1.00 0.00 H new ATOM 200 N GLY A 17 11.472 12.834 -5.536 1.00 0.00 N ATOM 201 CA GLY A 17 10.873 12.590 -6.835 1.00 0.00 C ATOM 202 C GLY A 17 9.360 12.511 -6.769 1.00 0.00 C ATOM 203 O GLY A 17 8.709 13.400 -6.221 1.00 0.00 O ATOM 0 H GLY A 17 11.007 13.550 -4.978 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.163 13.386 -7.521 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.265 11.659 -7.244 1.00 0.00 H new ATOM 207 N ARG A 18 8.800 11.444 -7.330 1.00 0.00 N ATOM 208 CA ARG A 18 7.355 11.254 -7.336 1.00 0.00 C ATOM 209 C ARG A 18 6.907 10.458 -6.114 1.00 0.00 C ATOM 210 O ARG A 18 7.573 9.509 -5.699 1.00 0.00 O ATOM 211 CB ARG A 18 6.918 10.536 -8.614 1.00 0.00 C ATOM 212 CG ARG A 18 7.390 9.093 -8.694 1.00 0.00 C ATOM 213 CD ARG A 18 7.269 8.545 -10.107 1.00 0.00 C ATOM 214 NE ARG A 18 7.078 7.097 -10.118 1.00 0.00 N ATOM 215 CZ ARG A 18 8.080 6.224 -10.124 1.00 0.00 C ATOM 216 NH1 ARG A 18 9.335 6.651 -10.121 1.00 0.00 N ATOM 217 NH2 ARG A 18 7.826 4.922 -10.134 1.00 0.00 N ATOM 0 H ARG A 18 9.325 10.698 -7.786 1.00 0.00 H new ATOM 0 HA ARG A 18 6.885 12.237 -7.301 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.830 10.558 -8.679 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.300 11.083 -9.476 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.427 9.030 -8.366 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.802 8.478 -8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.430 9.025 -10.611 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.167 8.797 -10.671 1.00 0.00 H new ATOM 0 HE ARG A 18 6.124 6.736 -10.121 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.533 7.652 -10.114 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.102 5.979 -10.126 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.861 4.591 -10.137 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.595 4.252 -10.139 1.00 0.00 H new ATOM 231 N VAL A 19 5.773 10.850 -5.541 1.00 0.00 N ATOM 232 CA VAL A 19 5.235 10.173 -4.367 1.00 0.00 C ATOM 233 C VAL A 19 3.929 9.459 -4.695 1.00 0.00 C ATOM 234 O VAL A 19 3.062 10.009 -5.376 1.00 0.00 O ATOM 235 CB VAL A 19 4.991 11.161 -3.212 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.110 12.190 -3.144 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.639 11.841 -3.368 1.00 0.00 C ATOM 0 H VAL A 19 5.209 11.633 -5.871 1.00 0.00 H new ATOM 0 HA VAL A 19 5.979 9.439 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 19 4.985 10.603 -2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.920 12.880 -2.322 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.061 11.683 -2.980 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.151 12.745 -4.081 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.484 12.536 -2.543 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.613 12.387 -4.311 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.850 11.089 -3.362 1.00 0.00 H new ATOM 247 N LEU A 20 3.793 8.231 -4.207 1.00 0.00 N ATOM 248 CA LEU A 20 2.591 7.441 -4.447 1.00 0.00 C ATOM 249 C LEU A 20 1.448 7.899 -3.546 1.00 0.00 C ATOM 250 O LEU A 20 1.406 7.564 -2.363 1.00 0.00 O ATOM 251 CB LEU A 20 2.877 5.956 -4.211 1.00 0.00 C ATOM 252 CG LEU A 20 3.578 5.219 -5.353 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.201 3.926 -4.850 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.602 4.937 -6.485 1.00 0.00 C ATOM 0 H LEU A 20 4.501 7.761 -3.643 1.00 0.00 H new ATOM 0 HA LEU A 20 2.292 7.587 -5.485 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.490 5.862 -3.314 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.932 5.452 -4.006 1.00 0.00 H new ATOM 0 HG LEU A 20 4.374 5.857 -5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.695 3.415 -5.676 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.932 4.152 -4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.423 3.283 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.119 4.412 -7.289 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.784 4.319 -6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.203 5.878 -6.864 1.00 0.00 H new ATOM 266 N GLU A 21 0.524 8.666 -4.115 1.00 0.00 N ATOM 267 CA GLU A 21 -0.620 9.169 -3.363 1.00 0.00 C ATOM 268 C GLU A 21 -1.791 8.194 -3.437 1.00 0.00 C ATOM 269 O GLU A 21 -2.490 8.122 -4.448 1.00 0.00 O ATOM 270 CB GLU A 21 -1.047 10.538 -3.896 1.00 0.00 C ATOM 271 CG GLU A 21 -0.938 11.652 -2.868 1.00 0.00 C ATOM 272 CD GLU A 21 -2.198 12.491 -2.782 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.279 11.975 -3.135 1.00 0.00 O ATOM 274 OE2 GLU A 21 -2.103 13.663 -2.362 1.00 0.00 O ATOM 0 H GLU A 21 0.545 8.953 -5.094 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.320 9.271 -2.320 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.432 10.790 -4.760 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.078 10.477 -4.246 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.726 11.220 -1.890 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.095 12.294 -3.122 1.00 0.00 H new ATOM 281 N ALA A 22 -1.999 7.444 -2.360 1.00 0.00 N ATOM 282 CA ALA A 22 -3.086 6.474 -2.302 1.00 0.00 C ATOM 283 C ALA A 22 -4.127 6.879 -1.264 1.00 0.00 C ATOM 284 O ALA A 22 -3.985 6.581 -0.079 1.00 0.00 O ATOM 285 CB ALA A 22 -2.540 5.088 -1.992 1.00 0.00 C ATOM 0 H ALA A 22 -1.429 7.489 -1.515 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.573 6.451 -3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.362 4.374 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.839 4.790 -2.772 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.027 5.106 -1.030 1.00 0.00 H new ATOM 291 N GLY A 23 -5.175 7.560 -1.718 1.00 0.00 N ATOM 292 CA GLY A 23 -6.225 7.995 -0.815 1.00 0.00 C ATOM 293 C GLY A 23 -5.900 9.314 -0.141 1.00 0.00 C ATOM 294 O GLY A 23 -6.354 10.370 -0.580 1.00 0.00 O ATOM 0 H GLY A 23 -5.316 7.818 -2.695 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.159 8.094 -1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.385 7.231 -0.054 1.00 0.00 H new ATOM 298 N GLU A 24 -5.115 9.252 0.929 1.00 0.00 N ATOM 299 CA GLU A 24 -4.733 10.451 1.666 1.00 0.00 C ATOM 300 C GLU A 24 -3.357 10.283 2.305 1.00 0.00 C ATOM 301 O GLU A 24 -3.063 10.881 3.340 1.00 0.00 O ATOM 302 CB GLU A 24 -5.772 10.767 2.744 1.00 0.00 C ATOM 303 CG GLU A 24 -6.482 12.094 2.535 1.00 0.00 C ATOM 304 CD GLU A 24 -7.111 12.626 3.807 1.00 0.00 C ATOM 305 OE1 GLU A 24 -6.601 12.307 4.901 1.00 0.00 O ATOM 306 OE2 GLU A 24 -8.115 13.363 3.709 1.00 0.00 O ATOM 0 H GLU A 24 -4.731 8.385 1.305 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.688 11.280 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.513 9.968 2.768 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.282 10.776 3.718 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.771 12.826 2.152 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.254 11.973 1.775 1.00 0.00 H new ATOM 313 N LYS A 25 -2.519 9.463 1.681 1.00 0.00 N ATOM 314 CA LYS A 25 -1.173 9.214 2.185 1.00 0.00 C ATOM 315 C LYS A 25 -0.147 9.287 1.059 1.00 0.00 C ATOM 316 O LYS A 25 -0.502 9.471 -0.106 1.00 0.00 O ATOM 317 CB LYS A 25 -1.106 7.844 2.864 1.00 0.00 C ATOM 318 CG LYS A 25 -1.924 7.756 4.140 1.00 0.00 C ATOM 319 CD LYS A 25 -1.050 7.433 5.341 1.00 0.00 C ATOM 320 CE LYS A 25 -1.511 8.180 6.583 1.00 0.00 C ATOM 321 NZ LYS A 25 -1.139 7.462 7.833 1.00 0.00 N ATOM 0 H LYS A 25 -2.748 8.959 0.824 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.937 9.987 2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.456 7.084 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.066 7.612 3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.440 8.701 4.308 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.691 6.989 4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.073 6.360 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.015 7.695 5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.070 9.177 6.592 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.593 8.311 6.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.486 7.995 8.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.567 6.514 7.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.104 7.375 7.888 1.00 0.00 H new ATOM 335 N HIS A 26 1.125 9.139 1.413 1.00 0.00 N ATOM 336 CA HIS A 26 2.203 9.185 0.431 1.00 0.00 C ATOM 337 C HIS A 26 3.310 8.200 0.792 1.00 0.00 C ATOM 338 O HIS A 26 3.597 7.978 1.969 1.00 0.00 O ATOM 339 CB HIS A 26 2.774 10.600 0.336 1.00 0.00 C ATOM 340 CG HIS A 26 2.874 11.296 1.659 1.00 0.00 C ATOM 341 ND1 HIS A 26 3.264 10.657 2.817 1.00 0.00 N ATOM 342 CD2 HIS A 26 2.635 12.583 2.003 1.00 0.00 C ATOM 343 CE1 HIS A 26 3.258 11.521 3.817 1.00 0.00 C ATOM 344 NE2 HIS A 26 2.881 12.697 3.349 1.00 0.00 N ATOM 0 H HIS A 26 1.435 8.986 2.373 1.00 0.00 H new ATOM 0 HA HIS A 26 1.791 8.901 -0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.765 10.554 -0.117 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.147 11.192 -0.330 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.517 9.672 2.890 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.311 13.373 1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.517 11.303 4.842 1.00 0.00 H new ATOM 352 N TYR A 27 3.928 7.613 -0.226 1.00 0.00 N ATOM 353 CA TYR A 27 5.002 6.649 -0.016 1.00 0.00 C ATOM 354 C TYR A 27 5.968 6.644 -1.196 1.00 0.00 C ATOM 355 O TYR A 27 5.706 7.258 -2.231 1.00 0.00 O ATOM 356 CB TYR A 27 4.424 5.248 0.191 1.00 0.00 C ATOM 357 CG TYR A 27 3.229 5.216 1.117 1.00 0.00 C ATOM 358 CD1 TYR A 27 1.941 5.389 0.627 1.00 0.00 C ATOM 359 CD2 TYR A 27 3.389 5.011 2.482 1.00 0.00 C ATOM 360 CE1 TYR A 27 0.846 5.362 1.469 1.00 0.00 C ATOM 361 CE2 TYR A 27 2.300 4.980 3.332 1.00 0.00 C ATOM 362 CZ TYR A 27 1.031 5.157 2.821 1.00 0.00 C ATOM 363 OH TYR A 27 -0.057 5.127 3.663 1.00 0.00 O ATOM 0 H TYR A 27 3.704 7.788 -1.206 1.00 0.00 H new ATOM 0 HA TYR A 27 5.551 6.944 0.878 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.135 4.837 -0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.202 4.599 0.593 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.793 5.547 -0.431 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.381 4.874 2.885 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.149 5.500 1.072 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.442 4.818 4.390 1.00 0.00 H new ATOM 0 HH TYR A 27 0.207 4.741 4.524 1.00 0.00 H new ATOM 373 N HIS A 28 7.087 5.945 -1.033 1.00 0.00 N ATOM 374 CA HIS A 28 8.094 5.858 -2.085 1.00 0.00 C ATOM 375 C HIS A 28 7.581 5.033 -3.261 1.00 0.00 C ATOM 376 O HIS A 28 6.631 4.258 -3.140 1.00 0.00 O ATOM 377 CB HIS A 28 9.382 5.242 -1.537 1.00 0.00 C ATOM 378 CG HIS A 28 10.330 6.248 -0.961 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.638 6.308 0.382 1.00 0.00 N ATOM 380 CD2 HIS A 28 11.040 7.236 -1.553 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.496 7.291 0.590 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.756 7.870 -0.568 1.00 0.00 N ATOM 0 H HIS A 28 7.319 5.431 -0.183 1.00 0.00 H new ATOM 0 HA HIS A 28 8.305 6.868 -2.437 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.127 4.513 -0.768 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.884 4.699 -2.337 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.043 7.480 -2.605 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.914 7.573 1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.386 8.660 -0.708 1.00 0.00 H new ATOM 390 N PRO A 29 8.222 5.201 -4.427 1.00 0.00 N ATOM 391 CA PRO A 29 7.847 4.480 -5.647 1.00 0.00 C ATOM 392 C PRO A 29 8.178 2.994 -5.568 1.00 0.00 C ATOM 393 O PRO A 29 7.815 2.219 -6.452 1.00 0.00 O ATOM 394 CB PRO A 29 8.688 5.158 -6.732 1.00 0.00 C ATOM 395 CG PRO A 29 9.864 5.716 -6.007 1.00 0.00 C ATOM 396 CD PRO A 29 9.362 6.107 -4.644 1.00 0.00 C ATOM 0 HA PRO A 29 6.774 4.522 -5.831 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.996 4.445 -7.497 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.125 5.943 -7.236 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.663 4.978 -5.932 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.275 6.577 -6.534 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.129 5.977 -3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.056 7.153 -4.613 1.00 0.00 H new ATOM 404 N SER A 30 8.869 2.603 -4.502 1.00 0.00 N ATOM 405 CA SER A 30 9.252 1.209 -4.309 1.00 0.00 C ATOM 406 C SER A 30 8.680 0.664 -3.004 1.00 0.00 C ATOM 407 O SER A 30 8.338 -0.515 -2.906 1.00 0.00 O ATOM 408 CB SER A 30 10.776 1.072 -4.306 1.00 0.00 C ATOM 409 OG SER A 30 11.232 0.420 -5.479 1.00 0.00 O ATOM 0 H SER A 30 9.175 3.231 -3.759 1.00 0.00 H new ATOM 0 HA SER A 30 8.843 0.628 -5.136 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.233 2.059 -4.234 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.092 0.510 -3.427 1.00 0.00 H new ATOM 0 HG SER A 30 12.209 0.346 -5.454 1.00 0.00 H new ATOM 415 N CYS A 31 8.577 1.531 -2.002 1.00 0.00 N ATOM 416 CA CYS A 31 8.047 1.139 -0.702 1.00 0.00 C ATOM 417 C CYS A 31 6.590 0.701 -0.819 1.00 0.00 C ATOM 418 O CYS A 31 6.196 -0.331 -0.277 1.00 0.00 O ATOM 419 CB CYS A 31 8.164 2.298 0.290 1.00 0.00 C ATOM 420 SG CYS A 31 9.869 2.640 0.836 1.00 0.00 S ATOM 0 H CYS A 31 8.854 2.511 -2.066 1.00 0.00 H new ATOM 0 HA CYS A 31 8.634 0.296 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.753 3.198 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.551 2.077 1.164 1.00 0.00 H new ATOM 0 HG CYS A 31 9.842 3.314 1.947 1.00 0.00 H new ATOM 425 N ALA A 32 5.794 1.494 -1.530 1.00 0.00 N ATOM 426 CA ALA A 32 4.382 1.187 -1.720 1.00 0.00 C ATOM 427 C ALA A 32 4.179 0.244 -2.900 1.00 0.00 C ATOM 428 O ALA A 32 4.165 0.672 -4.055 1.00 0.00 O ATOM 429 CB ALA A 32 3.586 2.468 -1.923 1.00 0.00 C ATOM 0 H ALA A 32 6.104 2.354 -1.984 1.00 0.00 H new ATOM 0 HA ALA A 32 4.021 0.686 -0.822 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.533 2.224 -2.064 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.696 3.108 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.958 2.992 -2.804 1.00 0.00 H new ATOM 435 N LEU A 33 4.023 -1.042 -2.604 1.00 0.00 N ATOM 436 CA LEU A 33 3.821 -2.047 -3.642 1.00 0.00 C ATOM 437 C LEU A 33 2.553 -2.854 -3.379 1.00 0.00 C ATOM 438 O LEU A 33 2.281 -3.250 -2.246 1.00 0.00 O ATOM 439 CB LEU A 33 5.029 -2.983 -3.714 1.00 0.00 C ATOM 440 CG LEU A 33 6.402 -2.309 -3.703 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.508 -3.352 -3.717 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.541 -1.364 -4.888 1.00 0.00 C ATOM 0 H LEU A 33 4.033 -1.413 -1.654 1.00 0.00 H new ATOM 0 HA LEU A 33 3.710 -1.532 -4.596 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.979 -3.674 -2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.947 -3.580 -4.622 1.00 0.00 H new ATOM 0 HG LEU A 33 6.493 -1.726 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.478 -2.854 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.419 -3.988 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.421 -3.962 -4.616 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.524 -0.893 -4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.430 -1.925 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.769 -0.596 -4.833 1.00 0.00 H new ATOM 454 N CYS A 34 1.783 -3.095 -4.434 1.00 0.00 N ATOM 455 CA CYS A 34 0.545 -3.856 -4.320 1.00 0.00 C ATOM 456 C CYS A 34 0.762 -5.129 -3.506 1.00 0.00 C ATOM 457 O CYS A 34 1.492 -6.028 -3.922 1.00 0.00 O ATOM 458 CB CYS A 34 0.009 -4.212 -5.708 1.00 0.00 C ATOM 459 SG CYS A 34 -1.325 -5.452 -5.696 1.00 0.00 S ATOM 0 H CYS A 34 1.995 -2.774 -5.379 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.187 -3.234 -3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.358 -3.304 -6.188 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.831 -4.585 -6.318 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.400 -4.927 -5.188 1.00 0.00 H new ATOM 464 N VAL A 35 0.122 -5.197 -2.342 1.00 0.00 N ATOM 465 CA VAL A 35 0.244 -6.358 -1.470 1.00 0.00 C ATOM 466 C VAL A 35 -0.001 -7.652 -2.239 1.00 0.00 C ATOM 467 O VAL A 35 0.684 -8.652 -2.027 1.00 0.00 O ATOM 468 CB VAL A 35 -0.744 -6.280 -0.291 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.532 -4.998 0.500 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.178 -6.378 -0.790 1.00 0.00 C ATOM 0 H VAL A 35 -0.486 -4.461 -1.982 1.00 0.00 H new ATOM 0 HA VAL A 35 1.263 -6.357 -1.082 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.557 -7.123 0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.239 -4.961 1.329 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.486 -4.975 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.691 -4.138 -0.151 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.862 -6.321 0.056 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.381 -5.556 -1.477 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.319 -7.327 -1.308 1.00 0.00 H new ATOM 480 N ARG A 36 -0.983 -7.624 -3.135 1.00 0.00 N ATOM 481 CA ARG A 36 -1.320 -8.794 -3.936 1.00 0.00 C ATOM 482 C ARG A 36 -0.125 -9.241 -4.774 1.00 0.00 C ATOM 483 O ARG A 36 0.512 -10.252 -4.477 1.00 0.00 O ATOM 484 CB ARG A 36 -2.510 -8.490 -4.847 1.00 0.00 C ATOM 485 CG ARG A 36 -3.183 -9.733 -5.406 1.00 0.00 C ATOM 486 CD ARG A 36 -4.625 -9.844 -4.936 1.00 0.00 C ATOM 487 NE ARG A 36 -5.085 -11.230 -4.902 1.00 0.00 N ATOM 488 CZ ARG A 36 -4.891 -12.043 -3.870 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.251 -11.611 -2.792 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.339 -13.292 -3.914 1.00 0.00 N ATOM 0 H ARG A 36 -1.559 -6.803 -3.324 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.589 -9.603 -3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.245 -7.909 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.173 -7.866 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.155 -9.705 -6.495 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.629 -10.619 -5.096 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.717 -9.407 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.268 -9.265 -5.599 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.582 -11.593 -5.715 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.906 -10.652 -2.754 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.104 -12.238 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.833 -13.628 -4.741 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.189 -13.916 -3.121 1.00 0.00 H new ATOM 504 N CYS A 37 0.172 -8.481 -5.823 1.00 0.00 N ATOM 505 CA CYS A 37 1.289 -8.798 -6.705 1.00 0.00 C ATOM 506 C CYS A 37 2.545 -8.038 -6.288 1.00 0.00 C ATOM 507 O CYS A 37 3.626 -8.615 -6.181 1.00 0.00 O ATOM 508 CB CYS A 37 0.933 -8.460 -8.154 1.00 0.00 C ATOM 509 SG CYS A 37 0.678 -6.683 -8.462 1.00 0.00 S ATOM 0 H CYS A 37 -0.345 -7.641 -6.083 1.00 0.00 H new ATOM 0 HA CYS A 37 1.490 -9.866 -6.626 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.729 -8.820 -8.806 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.027 -8.999 -8.429 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.020 -6.170 -7.493 1.00 0.00 H new ATOM 514 N GLY A 38 2.393 -6.738 -6.052 1.00 0.00 N ATOM 515 CA GLY A 38 3.521 -5.920 -5.649 1.00 0.00 C ATOM 516 C GLY A 38 4.193 -5.239 -6.825 1.00 0.00 C ATOM 517 O GLY A 38 5.412 -5.070 -6.838 1.00 0.00 O ATOM 0 H GLY A 38 1.508 -6.237 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.183 -5.164 -4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.249 -6.542 -5.129 1.00 0.00 H new ATOM 521 N GLN A 39 3.397 -4.849 -7.815 1.00 0.00 N ATOM 522 CA GLN A 39 3.923 -4.185 -9.002 1.00 0.00 C ATOM 523 C GLN A 39 3.901 -2.670 -8.832 1.00 0.00 C ATOM 524 O GLN A 39 2.863 -2.084 -8.527 1.00 0.00 O ATOM 525 CB GLN A 39 3.112 -4.584 -10.236 1.00 0.00 C ATOM 526 CG GLN A 39 3.426 -5.982 -10.745 1.00 0.00 C ATOM 527 CD GLN A 39 4.005 -5.977 -12.146 1.00 0.00 C ATOM 528 OE1 GLN A 39 3.270 -5.951 -13.134 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.330 -6.002 -12.239 1.00 0.00 N ATOM 0 H GLN A 39 2.386 -4.981 -7.819 1.00 0.00 H new ATOM 0 HA GLN A 39 4.957 -4.502 -9.138 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.050 -4.523 -9.998 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.302 -3.865 -11.033 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.131 -6.462 -10.066 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.516 -6.581 -10.734 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.900 -6.023 -11.394 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.777 -6.000 -13.156 1.00 0.00 H new ATOM 538 N MET A 40 5.055 -2.040 -9.032 1.00 0.00 N ATOM 539 CA MET A 40 5.167 -0.592 -8.902 1.00 0.00 C ATOM 540 C MET A 40 4.118 0.113 -9.755 1.00 0.00 C ATOM 541 O MET A 40 3.601 -0.455 -10.717 1.00 0.00 O ATOM 542 CB MET A 40 6.568 -0.130 -9.308 1.00 0.00 C ATOM 543 CG MET A 40 7.626 -0.393 -8.249 1.00 0.00 C ATOM 544 SD MET A 40 8.607 -1.864 -8.599 1.00 0.00 S ATOM 545 CE MET A 40 8.998 -2.412 -6.939 1.00 0.00 C ATOM 0 H MET A 40 5.925 -2.510 -9.284 1.00 0.00 H new ATOM 0 HA MET A 40 4.995 -0.331 -7.858 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.855 -0.635 -10.230 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.541 0.938 -9.525 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.286 0.471 -8.178 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.143 -0.505 -7.278 1.00 0.00 H new ATOM 0 HE1 MET A 40 9.925 -2.986 -6.954 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.118 -1.546 -6.289 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.189 -3.039 -6.563 1.00 0.00 H new ATOM 555 N PHE A 41 3.808 1.355 -9.397 1.00 0.00 N ATOM 556 CA PHE A 41 2.819 2.138 -10.129 1.00 0.00 C ATOM 557 C PHE A 41 3.449 3.398 -10.715 1.00 0.00 C ATOM 558 O PHE A 41 4.671 3.528 -10.765 1.00 0.00 O ATOM 559 CB PHE A 41 1.654 2.514 -9.212 1.00 0.00 C ATOM 560 CG PHE A 41 1.239 1.408 -8.285 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.076 0.992 -7.262 1.00 0.00 C ATOM 562 CD2 PHE A 41 0.012 0.783 -8.437 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.697 -0.026 -6.407 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.373 -0.235 -7.584 1.00 0.00 C ATOM 565 CZ PHE A 41 0.471 -0.641 -6.569 1.00 0.00 C ATOM 0 H PHE A 41 4.228 1.841 -8.604 1.00 0.00 H new ATOM 0 HA PHE A 41 2.442 1.527 -10.949 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.934 3.386 -8.621 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.800 2.804 -9.824 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.036 1.469 -7.131 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.651 1.094 -9.231 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.359 -0.340 -5.613 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.333 -0.712 -7.711 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.173 -1.438 -5.903 1.00 0.00 H new ATOM 575 N ALA A 42 2.604 4.324 -11.156 1.00 0.00 N ATOM 576 CA ALA A 42 3.076 5.575 -11.736 1.00 0.00 C ATOM 577 C ALA A 42 2.752 6.758 -10.830 1.00 0.00 C ATOM 578 O ALA A 42 2.400 6.579 -9.665 1.00 0.00 O ATOM 579 CB ALA A 42 2.466 5.781 -13.115 1.00 0.00 C ATOM 0 H ALA A 42 1.589 4.231 -11.123 1.00 0.00 H new ATOM 0 HA ALA A 42 4.160 5.514 -11.835 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.827 6.719 -13.536 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.753 4.956 -13.767 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.380 5.816 -13.031 1.00 0.00 H new ATOM 585 N GLU A 43 2.873 7.965 -11.374 1.00 0.00 N ATOM 586 CA GLU A 43 2.594 9.177 -10.612 1.00 0.00 C ATOM 587 C GLU A 43 1.202 9.713 -10.934 1.00 0.00 C ATOM 588 O GLU A 43 1.028 10.903 -11.194 1.00 0.00 O ATOM 589 CB GLU A 43 3.646 10.247 -10.910 1.00 0.00 C ATOM 590 CG GLU A 43 3.707 10.650 -12.374 1.00 0.00 C ATOM 591 CD GLU A 43 4.271 12.043 -12.572 1.00 0.00 C ATOM 592 OE1 GLU A 43 3.483 13.011 -12.545 1.00 0.00 O ATOM 593 OE2 GLU A 43 5.500 12.166 -12.755 1.00 0.00 O ATOM 0 H GLU A 43 3.162 8.130 -12.338 1.00 0.00 H new ATOM 0 HA GLU A 43 2.632 8.926 -9.552 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.434 11.130 -10.307 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.624 9.878 -10.602 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.320 9.933 -12.919 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.706 10.603 -12.802 1.00 0.00 H new ATOM 600 N GLY A 44 0.213 8.825 -10.916 1.00 0.00 N ATOM 601 CA GLY A 44 -1.151 9.226 -11.208 1.00 0.00 C ATOM 602 C GLY A 44 -2.122 8.064 -11.155 1.00 0.00 C ATOM 603 O GLY A 44 -3.282 8.233 -10.781 1.00 0.00 O ATOM 0 H GLY A 44 0.332 7.834 -10.704 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.463 9.988 -10.494 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.188 9.682 -12.198 1.00 0.00 H new ATOM 607 N GLU A 45 -1.647 6.880 -11.531 1.00 0.00 N ATOM 608 CA GLU A 45 -2.484 5.686 -11.526 1.00 0.00 C ATOM 609 C GLU A 45 -3.468 5.716 -10.360 1.00 0.00 C ATOM 610 O GLU A 45 -3.123 6.129 -9.254 1.00 0.00 O ATOM 611 CB GLU A 45 -1.616 4.429 -11.443 1.00 0.00 C ATOM 612 CG GLU A 45 -0.963 4.052 -12.762 1.00 0.00 C ATOM 613 CD GLU A 45 -1.914 4.167 -13.938 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.617 3.177 -14.230 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.955 5.245 -14.565 1.00 0.00 O ATOM 0 H GLU A 45 -0.689 6.723 -11.842 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.051 5.667 -12.457 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.839 4.583 -10.694 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.230 3.596 -11.100 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.100 4.696 -12.933 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.590 3.030 -12.699 1.00 0.00 H new ATOM 622 N GLU A 46 -4.696 5.275 -10.619 1.00 0.00 N ATOM 623 CA GLU A 46 -5.730 5.253 -9.591 1.00 0.00 C ATOM 624 C GLU A 46 -6.138 3.820 -9.260 1.00 0.00 C ATOM 625 O GLU A 46 -6.452 3.032 -10.151 1.00 0.00 O ATOM 626 CB GLU A 46 -6.954 6.050 -10.051 1.00 0.00 C ATOM 627 CG GLU A 46 -6.724 7.551 -10.085 1.00 0.00 C ATOM 628 CD GLU A 46 -7.981 8.326 -10.431 1.00 0.00 C ATOM 629 OE1 GLU A 46 -8.977 8.204 -9.688 1.00 0.00 O ATOM 630 OE2 GLU A 46 -7.968 9.054 -11.445 1.00 0.00 O ATOM 0 H GLU A 46 -4.998 4.929 -11.530 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.322 5.713 -8.691 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.244 5.713 -11.046 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.789 5.834 -9.385 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.354 7.880 -9.114 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.948 7.779 -10.816 1.00 0.00 H new ATOM 637 N MET A 47 -6.129 3.491 -7.973 1.00 0.00 N ATOM 638 CA MET A 47 -6.498 2.154 -7.524 1.00 0.00 C ATOM 639 C MET A 47 -7.334 2.220 -6.249 1.00 0.00 C ATOM 640 O MET A 47 -7.398 3.258 -5.590 1.00 0.00 O ATOM 641 CB MET A 47 -5.245 1.310 -7.282 1.00 0.00 C ATOM 642 CG MET A 47 -4.419 1.775 -6.095 1.00 0.00 C ATOM 643 SD MET A 47 -3.666 3.392 -6.363 1.00 0.00 S ATOM 644 CE MET A 47 -2.034 2.916 -6.928 1.00 0.00 C ATOM 0 H MET A 47 -5.870 4.132 -7.223 1.00 0.00 H new ATOM 0 HA MET A 47 -7.096 1.688 -8.307 1.00 0.00 H new ATOM 0 HB2 MET A 47 -5.541 0.273 -7.124 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.624 1.332 -8.177 1.00 0.00 H new ATOM 0 HG2 MET A 47 -5.054 1.816 -5.210 1.00 0.00 H new ATOM 0 HG3 MET A 47 -3.637 1.043 -5.893 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.346 3.751 -6.798 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.683 2.063 -6.348 1.00 0.00 H new ATOM 0 HE3 MET A 47 -2.079 2.644 -7.982 1.00 0.00 H new ATOM 654 N TYR A 48 -7.974 1.107 -5.908 1.00 0.00 N ATOM 655 CA TYR A 48 -8.808 1.039 -4.714 1.00 0.00 C ATOM 656 C TYR A 48 -7.951 0.971 -3.454 1.00 0.00 C ATOM 657 O TYR A 48 -6.870 0.381 -3.455 1.00 0.00 O ATOM 658 CB TYR A 48 -9.734 -0.176 -4.782 1.00 0.00 C ATOM 659 CG TYR A 48 -10.493 -0.288 -6.085 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.543 0.573 -6.375 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.159 -1.255 -7.025 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.240 0.474 -7.564 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.849 -1.360 -8.217 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.889 -0.494 -8.482 1.00 0.00 C ATOM 665 OH TYR A 48 -12.580 -0.595 -9.668 1.00 0.00 O ATOM 0 H TYR A 48 -7.931 0.239 -6.442 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.412 1.945 -4.671 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.144 -1.081 -4.636 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.447 -0.125 -3.959 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.820 1.333 -5.659 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.346 -1.936 -6.820 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.055 1.151 -7.773 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.575 -2.116 -8.938 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.207 -1.327 -10.203 1.00 0.00 H new ATOM 675 N LEU A 49 -8.441 1.578 -2.379 1.00 0.00 N ATOM 676 CA LEU A 49 -7.722 1.586 -1.110 1.00 0.00 C ATOM 677 C LEU A 49 -8.519 0.864 -0.028 1.00 0.00 C ATOM 678 O LEU A 49 -9.748 0.912 -0.014 1.00 0.00 O ATOM 679 CB LEU A 49 -7.435 3.024 -0.674 1.00 0.00 C ATOM 680 CG LEU A 49 -6.134 3.636 -1.194 1.00 0.00 C ATOM 681 CD1 LEU A 49 -4.941 2.795 -0.769 1.00 0.00 C ATOM 682 CD2 LEU A 49 -6.178 3.774 -2.709 1.00 0.00 C ATOM 0 H LEU A 49 -9.334 2.071 -2.361 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.778 1.060 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.264 3.653 -0.998 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.418 3.056 0.415 1.00 0.00 H new ATOM 0 HG LEU A 49 -6.024 4.630 -0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.024 3.246 -1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.899 2.747 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.044 1.788 -1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.244 4.211 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.312 2.791 -3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.010 4.419 -2.992 1.00 0.00 H new ATOM 694 N GLN A 50 -7.809 0.198 0.877 1.00 0.00 N ATOM 695 CA GLN A 50 -8.450 -0.533 1.963 1.00 0.00 C ATOM 696 C GLN A 50 -7.665 -0.378 3.261 1.00 0.00 C ATOM 697 O GLN A 50 -6.558 -0.898 3.394 1.00 0.00 O ATOM 698 CB GLN A 50 -8.579 -2.014 1.604 1.00 0.00 C ATOM 699 CG GLN A 50 -9.464 -2.798 2.560 1.00 0.00 C ATOM 700 CD GLN A 50 -10.826 -2.160 2.750 1.00 0.00 C ATOM 701 OE1 GLN A 50 -11.657 -2.163 1.842 1.00 0.00 O ATOM 702 NE2 GLN A 50 -11.062 -1.609 3.935 1.00 0.00 N ATOM 0 H GLN A 50 -6.790 0.150 0.879 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.446 -0.115 2.110 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.982 -2.101 0.595 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.586 -2.464 1.590 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.592 -3.812 2.182 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.967 -2.878 3.527 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.344 -1.630 4.659 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.961 -1.165 4.121 1.00 0.00 H new ATOM 711 N GLY A 51 -8.246 0.341 4.217 1.00 0.00 N ATOM 712 CA GLY A 51 -7.585 0.551 5.492 1.00 0.00 C ATOM 713 C GLY A 51 -6.304 1.350 5.357 1.00 0.00 C ATOM 714 O GLY A 51 -6.253 2.522 5.732 1.00 0.00 O ATOM 0 H GLY A 51 -9.162 0.781 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.264 1.070 6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.361 -0.415 5.945 1.00 0.00 H new ATOM 718 N SER A 52 -5.266 0.716 4.821 1.00 0.00 N ATOM 719 CA SER A 52 -3.978 1.374 4.642 1.00 0.00 C ATOM 720 C SER A 52 -3.075 0.559 3.721 1.00 0.00 C ATOM 721 O SER A 52 -1.850 0.610 3.830 1.00 0.00 O ATOM 722 CB SER A 52 -3.293 1.578 5.995 1.00 0.00 C ATOM 723 OG SER A 52 -2.114 2.351 5.858 1.00 0.00 O ATOM 0 H SER A 52 -5.292 -0.253 4.503 1.00 0.00 H new ATOM 0 HA SER A 52 -4.156 2.346 4.182 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.979 2.074 6.682 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.048 0.610 6.432 1.00 0.00 H new ATOM 0 HG SER A 52 -1.600 2.030 5.088 1.00 0.00 H new ATOM 729 N SER A 53 -3.690 -0.192 2.813 1.00 0.00 N ATOM 730 CA SER A 53 -2.943 -1.021 1.874 1.00 0.00 C ATOM 731 C SER A 53 -3.279 -0.648 0.433 1.00 0.00 C ATOM 732 O SER A 53 -4.375 -0.168 0.144 1.00 0.00 O ATOM 733 CB SER A 53 -3.249 -2.501 2.113 1.00 0.00 C ATOM 734 OG SER A 53 -3.221 -2.811 3.496 1.00 0.00 O ATOM 0 H SER A 53 -4.703 -0.244 2.708 1.00 0.00 H new ATOM 0 HA SER A 53 -1.880 -0.845 2.039 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.229 -2.744 1.703 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.521 -3.116 1.584 1.00 0.00 H new ATOM 0 HG SER A 53 -3.421 -3.762 3.622 1.00 0.00 H new ATOM 740 N ILE A 54 -2.326 -0.871 -0.466 1.00 0.00 N ATOM 741 CA ILE A 54 -2.520 -0.559 -1.877 1.00 0.00 C ATOM 742 C ILE A 54 -3.023 -1.776 -2.645 1.00 0.00 C ATOM 743 O ILE A 54 -2.327 -2.786 -2.753 1.00 0.00 O ATOM 744 CB ILE A 54 -1.217 -0.058 -2.527 1.00 0.00 C ATOM 745 CG1 ILE A 54 -0.675 1.153 -1.766 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.454 0.291 -3.988 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.757 1.496 -2.116 1.00 0.00 C ATOM 0 H ILE A 54 -1.413 -1.266 -0.243 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.268 0.232 -1.925 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.475 -0.855 -2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.308 2.016 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -0.742 0.959 -0.696 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.524 0.644 -4.433 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.799 -0.594 -4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.209 1.074 -4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.075 2.364 -1.539 1.00 0.00 H new ATOM 0 HD12 ILE A 54 1.402 0.649 -1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.827 1.722 -3.180 1.00 0.00 H new ATOM 759 N TRP A 55 -4.235 -1.673 -3.177 1.00 0.00 N ATOM 760 CA TRP A 55 -4.831 -2.766 -3.938 1.00 0.00 C ATOM 761 C TRP A 55 -5.071 -2.354 -5.386 1.00 0.00 C ATOM 762 O TRP A 55 -5.696 -1.327 -5.654 1.00 0.00 O ATOM 763 CB TRP A 55 -6.148 -3.204 -3.295 1.00 0.00 C ATOM 764 CG TRP A 55 -5.993 -3.662 -1.876 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.153 -2.908 -0.749 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.644 -4.978 -1.434 1.00 0.00 C ATOM 767 NE1 TRP A 55 -5.925 -3.676 0.367 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.612 -4.950 -0.026 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.357 -6.178 -2.090 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.304 -6.075 0.734 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.051 -7.294 -1.335 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.027 -7.237 0.065 1.00 0.00 C ATOM 0 H TRP A 55 -4.825 -0.845 -3.096 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.134 -3.604 -3.929 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.853 -2.373 -3.326 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.581 -4.012 -3.885 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.420 -1.862 -0.737 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -5.980 -3.350 1.332 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.374 -6.232 -3.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.284 -6.033 1.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.827 -8.226 -1.832 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.785 -8.127 0.627 1.00 0.00 H new ATOM 783 N HIS A 56 -4.571 -3.160 -6.317 1.00 0.00 N ATOM 784 CA HIS A 56 -4.733 -2.878 -7.739 1.00 0.00 C ATOM 785 C HIS A 56 -6.197 -2.989 -8.152 1.00 0.00 C ATOM 786 O HIS A 56 -7.029 -3.547 -7.436 1.00 0.00 O ATOM 787 CB HIS A 56 -3.882 -3.839 -8.571 1.00 0.00 C ATOM 788 CG HIS A 56 -2.544 -3.282 -8.948 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.356 -3.929 -8.680 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.210 -2.132 -9.579 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.350 -3.200 -9.127 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.841 -2.104 -9.678 1.00 0.00 N ATOM 0 H HIS A 56 -4.051 -4.013 -6.113 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.399 -1.857 -7.922 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.737 -4.762 -8.009 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.426 -4.100 -9.479 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.268 -4.830 -8.210 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.894 -1.377 -9.938 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.697 -3.456 -9.055 1.00 0.00 H new ATOM 800 N PRO A 57 -6.522 -2.446 -9.335 1.00 0.00 N ATOM 801 CA PRO A 57 -7.887 -2.470 -9.869 1.00 0.00 C ATOM 802 C PRO A 57 -8.321 -3.872 -10.283 1.00 0.00 C ATOM 803 O PRO A 57 -9.490 -4.234 -10.151 1.00 0.00 O ATOM 804 CB PRO A 57 -7.805 -1.553 -11.092 1.00 0.00 C ATOM 805 CG PRO A 57 -6.376 -1.601 -11.507 1.00 0.00 C ATOM 806 CD PRO A 57 -5.582 -1.765 -10.241 1.00 0.00 C ATOM 0 HA PRO A 57 -8.621 -2.151 -9.129 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.461 -1.899 -11.891 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.112 -0.536 -10.846 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.196 -2.431 -12.191 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.091 -0.689 -12.031 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.682 -2.357 -10.405 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.262 -0.803 -9.840 1.00 0.00 H new ATOM 814 N ALA A 58 -7.373 -4.657 -10.785 1.00 0.00 N ATOM 815 CA ALA A 58 -7.659 -6.020 -11.216 1.00 0.00 C ATOM 816 C ALA A 58 -7.404 -7.016 -10.090 1.00 0.00 C ATOM 817 O ALA A 58 -8.153 -7.979 -9.918 1.00 0.00 O ATOM 818 CB ALA A 58 -6.821 -6.374 -12.436 1.00 0.00 C ATOM 0 H ALA A 58 -6.401 -4.372 -10.903 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.714 -6.077 -11.484 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -7.044 -7.394 -12.747 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -7.054 -5.687 -13.250 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.763 -6.294 -12.186 1.00 0.00 H new ATOM 824 N CYS A 59 -6.343 -6.780 -9.326 1.00 0.00 N ATOM 825 CA CYS A 59 -5.988 -7.657 -8.217 1.00 0.00 C ATOM 826 C CYS A 59 -7.104 -7.698 -7.177 1.00 0.00 C ATOM 827 O CYS A 59 -7.700 -8.747 -6.932 1.00 0.00 O ATOM 828 CB CYS A 59 -4.686 -7.189 -7.565 1.00 0.00 C ATOM 829 SG CYS A 59 -3.250 -7.192 -8.687 1.00 0.00 S ATOM 0 H CYS A 59 -5.713 -5.988 -9.455 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.847 -8.663 -8.613 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.828 -6.180 -7.177 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.468 -7.831 -6.712 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.231 -6.650 -8.089 1.00 0.00 H new ATOM 834 N ARG A 60 -7.382 -6.549 -6.570 1.00 0.00 N ATOM 835 CA ARG A 60 -8.425 -6.453 -5.556 1.00 0.00 C ATOM 836 C ARG A 60 -9.612 -7.344 -5.911 1.00 0.00 C ATOM 837 O ARG A 60 -10.118 -8.083 -5.067 1.00 0.00 O ATOM 838 CB ARG A 60 -8.890 -5.003 -5.408 1.00 0.00 C ATOM 839 CG ARG A 60 -9.438 -4.677 -4.028 1.00 0.00 C ATOM 840 CD ARG A 60 -10.952 -4.814 -3.984 1.00 0.00 C ATOM 841 NE ARG A 60 -11.579 -3.725 -3.239 1.00 0.00 N ATOM 842 CZ ARG A 60 -12.773 -3.819 -2.666 1.00 0.00 C ATOM 843 NH1 ARG A 60 -13.466 -4.946 -2.751 1.00 0.00 N ATOM 844 NH2 ARG A 60 -13.277 -2.784 -2.006 1.00 0.00 N ATOM 0 H ARG A 60 -6.899 -5.671 -6.763 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.007 -6.793 -4.608 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.054 -4.338 -5.624 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.659 -4.799 -6.153 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -8.990 -5.343 -3.291 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.155 -3.661 -3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.344 -4.830 -5.001 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.217 -5.767 -3.525 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.072 -2.844 -3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.082 -5.744 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -14.383 -5.015 -2.310 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.747 -1.915 -1.939 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.194 -2.857 -1.566 1.00 0.00 H new ATOM 858 N GLN A 61 -10.049 -7.268 -7.164 1.00 0.00 N ATOM 859 CA GLN A 61 -11.176 -8.067 -7.629 1.00 0.00 C ATOM 860 C GLN A 61 -11.010 -9.529 -7.227 1.00 0.00 C ATOM 861 O GLN A 61 -11.952 -10.163 -6.753 1.00 0.00 O ATOM 862 CB GLN A 61 -11.314 -7.957 -9.148 1.00 0.00 C ATOM 863 CG GLN A 61 -11.535 -6.534 -9.637 1.00 0.00 C ATOM 864 CD GLN A 61 -12.636 -6.438 -10.675 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.536 -7.277 -10.722 1.00 0.00 O ATOM 866 NE2 GLN A 61 -12.571 -5.410 -11.513 1.00 0.00 N ATOM 0 H GLN A 61 -9.640 -6.662 -7.875 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.081 -7.680 -7.160 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.415 -8.358 -9.616 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.148 -8.578 -9.475 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -11.784 -5.897 -8.788 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.607 -6.151 -10.061 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.807 -4.738 -11.438 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -13.285 -5.292 -12.232 1.00 0.00 H new ATOM 875 N ALA A 62 -9.806 -10.057 -7.419 1.00 0.00 N ATOM 876 CA ALA A 62 -9.516 -11.443 -7.074 1.00 0.00 C ATOM 877 C ALA A 62 -9.447 -11.631 -5.562 1.00 0.00 C ATOM 878 O ALA A 62 -9.986 -12.596 -5.022 1.00 0.00 O ATOM 879 CB ALA A 62 -8.213 -11.887 -7.722 1.00 0.00 C ATOM 0 H ALA A 62 -9.016 -9.546 -7.812 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.328 -12.063 -7.454 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.009 -12.924 -7.456 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.297 -11.800 -8.805 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.398 -11.255 -7.370 1.00 0.00 H new ATOM 885 N ALA A 63 -8.781 -10.702 -4.885 1.00 0.00 N ATOM 886 CA ALA A 63 -8.643 -10.764 -3.436 1.00 0.00 C ATOM 887 C ALA A 63 -9.905 -10.261 -2.742 1.00 0.00 C ATOM 888 O ALA A 63 -9.833 -9.474 -1.798 1.00 0.00 O ATOM 889 CB ALA A 63 -7.434 -9.958 -2.985 1.00 0.00 C ATOM 0 H ALA A 63 -8.328 -9.897 -5.318 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.496 -11.807 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.344 -10.014 -1.900 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.533 -10.364 -3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.557 -8.918 -3.286 1.00 0.00 H new ATOM 895 N ARG A 64 -11.058 -10.719 -3.217 1.00 0.00 N ATOM 896 CA ARG A 64 -12.336 -10.313 -2.644 1.00 0.00 C ATOM 897 C ARG A 64 -12.934 -11.435 -1.800 1.00 0.00 C ATOM 898 O ARG A 64 -13.256 -11.242 -0.627 1.00 0.00 O ATOM 899 CB ARG A 64 -13.313 -9.917 -3.752 1.00 0.00 C ATOM 900 CG ARG A 64 -13.211 -8.457 -4.161 1.00 0.00 C ATOM 901 CD ARG A 64 -14.575 -7.786 -4.180 1.00 0.00 C ATOM 902 NE ARG A 64 -14.938 -7.321 -5.516 1.00 0.00 N ATOM 903 CZ ARG A 64 -15.799 -6.334 -5.742 1.00 0.00 C ATOM 904 NH1 ARG A 64 -16.381 -5.713 -4.726 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.078 -5.967 -6.986 1.00 0.00 N ATOM 0 H ARG A 64 -11.134 -11.372 -3.997 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.160 -9.452 -2.000 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.132 -10.544 -4.625 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.330 -10.122 -3.418 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.555 -7.929 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -12.756 -8.386 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.329 -8.488 -3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -14.573 -6.942 -3.490 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.507 -7.779 -6.319 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -16.168 -5.992 -3.768 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -17.041 -4.956 -4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.632 -6.442 -7.770 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -16.739 -5.209 -7.158 1.00 0.00 H new