USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=18 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 34 CYS SG : rot 60:sc= -0.686! USER MOD Set 1.2: A 37 CYS SG : rot -44:sc= 0.124 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -1.57 K(o=-3.6,f=-6.2!) USER MOD Set 1.4: A 59 CYS SG : rot -160:sc= -1.43 USER MOD Set 2.1: A 8 CYS SG : rot 146:sc= 0.00812 USER MOD Set 2.2: A 11 CYS SG : rot -47:sc= -1.44 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.17 K(o=-5,f=-7.3) USER MOD Set 2.4: A 31 CYS SG : rot -175:sc= -1.42 USER MOD Single : A 10 SER OG : rot 150: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 180:sc= -0.0159 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.115 X(o=-0.11,f=-0.011) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc=-0.00859 X(o=-0.0086,f=0) USER MOD Single : A 40 MET CE :methyl -153:sc= -1.43 (180deg=-3.5!) USER MOD Single : A 47 MET CE :methyl -123:sc= -0.869 (180deg=-2.8!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.0913 K(o=0.091,f=-2.4!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0866 X(o=-0.087,f=-0.087) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.466 13.099 2.344 1.00 0.00 N ATOM 60 CA GLY A 7 7.479 12.117 2.008 1.00 0.00 C ATOM 61 C GLY A 7 6.937 10.701 2.007 1.00 0.00 C ATOM 62 O GLY A 7 5.847 10.446 1.495 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.890 12.346 1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.300 12.188 2.721 1.00 0.00 H new ATOM 66 N CYS A 8 7.700 9.777 2.581 1.00 0.00 N ATOM 67 CA CYS A 8 7.292 8.378 2.643 1.00 0.00 C ATOM 68 C CYS A 8 6.880 7.994 4.061 1.00 0.00 C ATOM 69 O CYS A 8 7.563 8.328 5.029 1.00 0.00 O ATOM 70 CB CYS A 8 8.429 7.472 2.167 1.00 0.00 C ATOM 71 SG CYS A 8 8.052 5.692 2.268 1.00 0.00 S ATOM 0 H CYS A 8 8.605 9.972 3.010 1.00 0.00 H new ATOM 0 HA CYS A 8 6.432 8.246 1.986 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.672 7.723 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.318 7.679 2.763 1.00 0.00 H new ATOM 0 HG CYS A 8 8.628 5.070 1.283 1.00 0.00 H new ATOM 76 N ASP A 9 5.758 7.292 4.175 1.00 0.00 N ATOM 77 CA ASP A 9 5.255 6.861 5.475 1.00 0.00 C ATOM 78 C ASP A 9 5.747 5.456 5.809 1.00 0.00 C ATOM 79 O ASP A 9 5.826 5.077 6.978 1.00 0.00 O ATOM 80 CB ASP A 9 3.726 6.897 5.490 1.00 0.00 C ATOM 81 CG ASP A 9 3.138 6.050 6.603 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.049 6.549 7.744 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.769 4.888 6.332 1.00 0.00 O ATOM 0 H ASP A 9 5.180 7.009 3.384 1.00 0.00 H new ATOM 0 HA ASP A 9 5.635 7.548 6.231 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.391 7.928 5.606 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.348 6.545 4.530 1.00 0.00 H new ATOM 88 N SER A 10 6.075 4.688 4.775 1.00 0.00 N ATOM 89 CA SER A 10 6.554 3.323 4.959 1.00 0.00 C ATOM 90 C SER A 10 7.870 3.309 5.730 1.00 0.00 C ATOM 91 O SER A 10 7.993 2.646 6.761 1.00 0.00 O ATOM 92 CB SER A 10 6.736 2.637 3.604 1.00 0.00 C ATOM 93 OG SER A 10 7.344 1.365 3.754 1.00 0.00 O ATOM 0 H SER A 10 6.018 4.988 3.802 1.00 0.00 H new ATOM 0 HA SER A 10 5.808 2.777 5.537 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.768 2.525 3.116 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.349 3.263 2.956 1.00 0.00 H new ATOM 0 HG SER A 10 7.036 0.769 3.040 1.00 0.00 H new ATOM 99 N CYS A 11 8.854 4.045 5.223 1.00 0.00 N ATOM 100 CA CYS A 11 10.162 4.118 5.862 1.00 0.00 C ATOM 101 C CYS A 11 10.379 5.486 6.502 1.00 0.00 C ATOM 102 O CYS A 11 11.512 5.881 6.776 1.00 0.00 O ATOM 103 CB CYS A 11 11.267 3.839 4.841 1.00 0.00 C ATOM 104 SG CYS A 11 11.391 5.086 3.520 1.00 0.00 S ATOM 0 H CYS A 11 8.770 4.599 4.371 1.00 0.00 H new ATOM 0 HA CYS A 11 10.200 3.360 6.645 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.222 3.781 5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.091 2.863 4.389 1.00 0.00 H new ATOM 0 HG CYS A 11 10.207 5.331 3.042 1.00 0.00 H new ATOM 109 N GLU A 12 9.285 6.204 6.737 1.00 0.00 N ATOM 110 CA GLU A 12 9.356 7.528 7.344 1.00 0.00 C ATOM 111 C GLU A 12 10.560 8.304 6.817 1.00 0.00 C ATOM 112 O GLU A 12 11.387 8.789 7.589 1.00 0.00 O ATOM 113 CB GLU A 12 9.438 7.411 8.868 1.00 0.00 C ATOM 114 CG GLU A 12 8.161 6.892 9.508 1.00 0.00 C ATOM 115 CD GLU A 12 8.057 7.254 10.976 1.00 0.00 C ATOM 116 OE1 GLU A 12 9.089 7.192 11.677 1.00 0.00 O ATOM 117 OE2 GLU A 12 6.944 7.599 11.425 1.00 0.00 O ATOM 0 H GLU A 12 8.340 5.891 6.516 1.00 0.00 H new ATOM 0 HA GLU A 12 8.450 8.071 7.077 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.261 6.746 9.129 1.00 0.00 H new ATOM 0 HB3 GLU A 12 9.673 8.389 9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.301 7.298 8.976 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.120 5.808 9.401 1.00 0.00 H new ATOM 124 N LYS A 13 10.652 8.416 5.496 1.00 0.00 N ATOM 125 CA LYS A 13 11.753 9.133 4.864 1.00 0.00 C ATOM 126 C LYS A 13 11.242 10.039 3.748 1.00 0.00 C ATOM 127 O LYS A 13 10.325 9.675 3.011 1.00 0.00 O ATOM 128 CB LYS A 13 12.777 8.144 4.303 1.00 0.00 C ATOM 129 CG LYS A 13 13.400 7.249 5.361 1.00 0.00 C ATOM 130 CD LYS A 13 14.918 7.260 5.277 1.00 0.00 C ATOM 131 CE LYS A 13 15.553 7.206 6.658 1.00 0.00 C ATOM 132 NZ LYS A 13 16.777 8.050 6.739 1.00 0.00 N ATOM 0 H LYS A 13 9.977 8.019 4.842 1.00 0.00 H new ATOM 0 HA LYS A 13 12.233 9.753 5.621 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.294 7.521 3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.567 8.699 3.797 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.087 7.582 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.035 6.229 5.237 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.257 6.409 4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.248 8.160 4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.831 7.541 7.403 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.807 6.174 6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.180 7.986 7.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.476 7.715 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.531 9.039 6.532 1.00 0.00 H new ATOM 146 N TYR A 14 11.842 11.218 3.628 1.00 0.00 N ATOM 147 CA TYR A 14 11.447 12.176 2.603 1.00 0.00 C ATOM 148 C TYR A 14 11.547 11.557 1.212 1.00 0.00 C ATOM 149 O TYR A 14 12.314 10.620 0.991 1.00 0.00 O ATOM 150 CB TYR A 14 12.322 13.428 2.680 1.00 0.00 C ATOM 151 CG TYR A 14 11.667 14.662 2.102 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.605 15.278 2.753 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.108 15.210 0.904 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.003 16.405 2.228 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.512 16.337 0.372 1.00 0.00 C ATOM 156 CZ TYR A 14 10.460 16.931 1.038 1.00 0.00 C ATOM 157 OH TYR A 14 9.864 18.054 0.511 1.00 0.00 O ATOM 0 H TYR A 14 12.604 11.533 4.228 1.00 0.00 H new ATOM 0 HA TYR A 14 10.409 12.455 2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.579 13.618 3.722 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.256 13.241 2.150 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.244 14.869 3.685 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.931 14.747 0.380 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.179 16.872 2.747 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.868 16.751 -0.560 1.00 0.00 H new ATOM 0 HH TYR A 14 10.306 18.295 -0.330 1.00 0.00 H new ATOM 167 N ILE A 15 10.766 12.089 0.277 1.00 0.00 N ATOM 168 CA ILE A 15 10.767 11.591 -1.093 1.00 0.00 C ATOM 169 C ILE A 15 11.209 12.674 -2.071 1.00 0.00 C ATOM 170 O ILE A 15 10.407 13.502 -2.502 1.00 0.00 O ATOM 171 CB ILE A 15 9.375 11.078 -1.507 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.854 10.069 -0.482 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.431 10.453 -2.892 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.385 9.745 -0.646 1.00 0.00 C ATOM 0 H ILE A 15 10.125 12.865 0.444 1.00 0.00 H new ATOM 0 HA ILE A 15 11.475 10.763 -1.127 1.00 0.00 H new ATOM 0 HB ILE A 15 8.687 11.923 -1.539 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.432 9.149 -0.564 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.021 10.462 0.521 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.440 10.095 -3.170 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.764 11.198 -3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.130 9.617 -2.886 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.084 9.024 0.114 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.797 10.656 -0.535 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.214 9.322 -1.636 1.00 0.00 H new ATOM 186 N THR A 16 12.492 12.661 -2.419 1.00 0.00 N ATOM 187 CA THR A 16 13.042 13.641 -3.347 1.00 0.00 C ATOM 188 C THR A 16 12.338 13.575 -4.698 1.00 0.00 C ATOM 189 O THR A 16 12.035 14.603 -5.301 1.00 0.00 O ATOM 190 CB THR A 16 14.553 13.429 -3.558 1.00 0.00 C ATOM 191 OG1 THR A 16 14.792 12.137 -4.127 1.00 0.00 O ATOM 192 CG2 THR A 16 15.306 13.556 -2.242 1.00 0.00 C ATOM 0 H THR A 16 13.170 11.982 -2.072 1.00 0.00 H new ATOM 0 HA THR A 16 12.879 14.623 -2.903 1.00 0.00 H new ATOM 0 HB THR A 16 14.913 14.198 -4.241 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.755 12.011 -4.260 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.371 13.402 -2.416 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.146 14.551 -1.826 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.941 12.806 -1.540 1.00 0.00 H new ATOM 200 N GLY A 17 12.081 12.358 -5.167 1.00 0.00 N ATOM 201 CA GLY A 17 11.413 12.181 -6.443 1.00 0.00 C ATOM 202 C GLY A 17 9.903 12.244 -6.322 1.00 0.00 C ATOM 203 O GLY A 17 9.370 13.022 -5.531 1.00 0.00 O ATOM 0 H GLY A 17 12.323 11.492 -4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.751 12.951 -7.136 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.700 11.220 -6.870 1.00 0.00 H new ATOM 207 N ARG A 18 9.213 11.424 -7.108 1.00 0.00 N ATOM 208 CA ARG A 18 7.756 11.392 -7.087 1.00 0.00 C ATOM 209 C ARG A 18 7.247 10.567 -5.909 1.00 0.00 C ATOM 210 O ARG A 18 7.940 9.677 -5.416 1.00 0.00 O ATOM 211 CB ARG A 18 7.218 10.816 -8.398 1.00 0.00 C ATOM 212 CG ARG A 18 7.352 11.762 -9.580 1.00 0.00 C ATOM 213 CD ARG A 18 7.430 11.003 -10.896 1.00 0.00 C ATOM 214 NE ARG A 18 8.786 10.544 -11.184 1.00 0.00 N ATOM 215 CZ ARG A 18 9.130 9.930 -12.310 1.00 0.00 C ATOM 216 NH1 ARG A 18 8.222 9.702 -13.249 1.00 0.00 N ATOM 217 NH2 ARG A 18 10.385 9.542 -12.499 1.00 0.00 N ATOM 0 H ARG A 18 9.640 10.773 -7.767 1.00 0.00 H new ATOM 0 HA ARG A 18 7.397 12.415 -6.974 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.748 9.890 -8.623 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.167 10.558 -8.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.501 12.442 -9.601 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.246 12.374 -9.458 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.757 10.146 -10.861 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.085 11.646 -11.706 1.00 0.00 H new ATOM 0 HE ARG A 18 9.508 10.704 -10.482 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.256 9.998 -13.107 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.489 9.230 -14.113 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.086 9.715 -11.779 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.648 9.070 -13.364 1.00 0.00 H new ATOM 231 N VAL A 19 6.032 10.868 -5.463 1.00 0.00 N ATOM 232 CA VAL A 19 5.430 10.154 -4.343 1.00 0.00 C ATOM 233 C VAL A 19 4.125 9.484 -4.757 1.00 0.00 C ATOM 234 O VAL A 19 3.327 10.058 -5.500 1.00 0.00 O ATOM 235 CB VAL A 19 5.155 11.099 -3.158 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.301 12.084 -2.984 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.836 11.830 -3.354 1.00 0.00 C ATOM 0 H VAL A 19 5.445 11.602 -5.860 1.00 0.00 H new ATOM 0 HA VAL A 19 6.144 9.392 -4.032 1.00 0.00 H new ATOM 0 HB VAL A 19 5.080 10.502 -2.249 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.089 12.744 -2.142 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.225 11.538 -2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.411 12.678 -3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.658 12.493 -2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.878 12.417 -4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.025 11.105 -3.424 1.00 0.00 H new ATOM 247 N LEU A 20 3.913 8.265 -4.273 1.00 0.00 N ATOM 248 CA LEU A 20 2.703 7.515 -4.592 1.00 0.00 C ATOM 249 C LEU A 20 1.557 7.911 -3.667 1.00 0.00 C ATOM 250 O LEU A 20 1.493 7.473 -2.519 1.00 0.00 O ATOM 251 CB LEU A 20 2.967 6.012 -4.480 1.00 0.00 C ATOM 252 CG LEU A 20 3.673 5.364 -5.672 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.507 4.176 -5.217 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.660 4.936 -6.723 1.00 0.00 C ATOM 0 H LEU A 20 4.563 7.775 -3.658 1.00 0.00 H new ATOM 0 HA LEU A 20 2.417 7.753 -5.617 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.567 5.834 -3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.013 5.506 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 20 4.341 6.100 -6.119 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.002 3.728 -6.078 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.258 4.511 -4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.860 3.437 -4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.180 4.477 -7.564 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.967 4.216 -6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.106 5.808 -7.071 1.00 0.00 H new ATOM 266 N GLU A 21 0.652 8.741 -4.177 1.00 0.00 N ATOM 267 CA GLU A 21 -0.493 9.195 -3.396 1.00 0.00 C ATOM 268 C GLU A 21 -1.585 8.130 -3.362 1.00 0.00 C ATOM 269 O GLU A 21 -2.178 7.800 -4.389 1.00 0.00 O ATOM 270 CB GLU A 21 -1.052 10.495 -3.978 1.00 0.00 C ATOM 271 CG GLU A 21 -1.673 10.329 -5.355 1.00 0.00 C ATOM 272 CD GLU A 21 -3.189 10.323 -5.314 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.780 11.406 -5.123 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.783 9.236 -5.473 1.00 0.00 O ATOM 0 H GLU A 21 0.689 9.112 -5.126 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.155 9.377 -2.376 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.803 10.895 -3.296 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.250 11.231 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.334 11.138 -6.002 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.321 9.397 -5.798 1.00 0.00 H new ATOM 281 N ALA A 22 -1.844 7.594 -2.174 1.00 0.00 N ATOM 282 CA ALA A 22 -2.865 6.568 -2.004 1.00 0.00 C ATOM 283 C ALA A 22 -3.849 6.948 -0.903 1.00 0.00 C ATOM 284 O ALA A 22 -3.616 6.674 0.273 1.00 0.00 O ATOM 285 CB ALA A 22 -2.217 5.226 -1.696 1.00 0.00 C ATOM 0 H ALA A 22 -1.360 7.854 -1.314 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.421 6.486 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.991 4.468 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.560 4.942 -2.518 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.635 5.305 -0.778 1.00 0.00 H new ATOM 291 N GLY A 23 -4.950 7.582 -1.294 1.00 0.00 N ATOM 292 CA GLY A 23 -5.953 7.991 -0.327 1.00 0.00 C ATOM 293 C GLY A 23 -5.649 9.343 0.287 1.00 0.00 C ATOM 294 O GLY A 23 -6.258 10.348 -0.079 1.00 0.00 O ATOM 0 H GLY A 23 -5.166 7.820 -2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.928 8.027 -0.813 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.018 7.243 0.463 1.00 0.00 H new ATOM 298 N GLU A 24 -4.706 9.368 1.223 1.00 0.00 N ATOM 299 CA GLU A 24 -4.326 10.608 1.891 1.00 0.00 C ATOM 300 C GLU A 24 -2.911 10.510 2.454 1.00 0.00 C ATOM 301 O GLU A 24 -2.519 11.294 3.318 1.00 0.00 O ATOM 302 CB GLU A 24 -5.313 10.932 3.014 1.00 0.00 C ATOM 303 CG GLU A 24 -6.438 11.859 2.587 1.00 0.00 C ATOM 304 CD GLU A 24 -7.183 12.454 3.766 1.00 0.00 C ATOM 305 OE1 GLU A 24 -7.601 11.682 4.654 1.00 0.00 O ATOM 306 OE2 GLU A 24 -7.347 13.692 3.801 1.00 0.00 O ATOM 0 H GLU A 24 -4.191 8.545 1.536 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.351 11.411 1.154 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.742 10.003 3.389 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.771 11.389 3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.028 12.664 1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.139 11.309 1.959 1.00 0.00 H new ATOM 313 N LYS A 25 -2.149 9.541 1.958 1.00 0.00 N ATOM 314 CA LYS A 25 -0.777 9.340 2.410 1.00 0.00 C ATOM 315 C LYS A 25 0.188 9.323 1.229 1.00 0.00 C ATOM 316 O LYS A 25 -0.229 9.397 0.072 1.00 0.00 O ATOM 317 CB LYS A 25 -0.664 8.030 3.193 1.00 0.00 C ATOM 318 CG LYS A 25 -1.333 8.077 4.556 1.00 0.00 C ATOM 319 CD LYS A 25 -0.320 7.942 5.680 1.00 0.00 C ATOM 320 CE LYS A 25 -0.995 7.611 7.003 1.00 0.00 C ATOM 321 NZ LYS A 25 -0.104 7.884 8.164 1.00 0.00 N ATOM 0 H LYS A 25 -2.458 8.883 1.243 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.510 10.171 3.063 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.109 7.226 2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.390 7.784 3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.875 9.017 4.664 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.068 7.275 4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.399 7.161 5.432 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.241 8.871 5.779 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.909 8.197 7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.287 6.561 7.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.600 7.646 9.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.757 7.306 8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.155 8.891 8.174 1.00 0.00 H new ATOM 335 N HIS A 26 1.479 9.223 1.527 1.00 0.00 N ATOM 336 CA HIS A 26 2.504 9.193 0.488 1.00 0.00 C ATOM 337 C HIS A 26 3.533 8.103 0.771 1.00 0.00 C ATOM 338 O HIS A 26 3.837 7.807 1.926 1.00 0.00 O ATOM 339 CB HIS A 26 3.197 10.552 0.389 1.00 0.00 C ATOM 340 CG HIS A 26 2.265 11.679 0.066 1.00 0.00 C ATOM 341 ND1 HIS A 26 2.252 12.868 0.763 1.00 0.00 N ATOM 342 CD2 HIS A 26 1.311 11.793 -0.888 1.00 0.00 C ATOM 343 CE1 HIS A 26 1.329 13.665 0.253 1.00 0.00 C ATOM 344 NE2 HIS A 26 0.744 13.036 -0.750 1.00 0.00 N ATOM 0 H HIS A 26 1.841 9.161 2.479 1.00 0.00 H new ATOM 0 HA HIS A 26 2.018 8.970 -0.462 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.697 10.765 1.334 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.971 10.501 -0.377 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.045 11.046 -1.621 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.093 14.661 0.598 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.007 13.412 -1.328 1.00 0.00 H new ATOM 352 N TYR A 27 4.064 7.509 -0.292 1.00 0.00 N ATOM 353 CA TYR A 27 5.056 6.449 -0.158 1.00 0.00 C ATOM 354 C TYR A 27 6.071 6.505 -1.296 1.00 0.00 C ATOM 355 O TYR A 27 5.862 7.193 -2.296 1.00 0.00 O ATOM 356 CB TYR A 27 4.372 5.081 -0.137 1.00 0.00 C ATOM 357 CG TYR A 27 3.238 4.986 0.858 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.487 4.773 2.208 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.916 5.109 0.447 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.454 4.685 3.120 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.876 5.025 1.353 1.00 0.00 C ATOM 362 CZ TYR A 27 1.150 4.812 2.688 1.00 0.00 C ATOM 363 OH TYR A 27 0.117 4.726 3.593 1.00 0.00 O ATOM 0 H TYR A 27 3.824 7.743 -1.255 1.00 0.00 H new ATOM 0 HA TYR A 27 5.584 6.598 0.784 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.989 4.860 -1.133 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.114 4.317 0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.507 4.674 2.550 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.698 5.273 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.666 4.518 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.146 5.126 1.018 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.737 4.838 3.126 1.00 0.00 H new ATOM 373 N HIS A 28 7.171 5.776 -1.137 1.00 0.00 N ATOM 374 CA HIS A 28 8.219 5.741 -2.151 1.00 0.00 C ATOM 375 C HIS A 28 7.793 4.889 -3.342 1.00 0.00 C ATOM 376 O HIS A 28 6.882 4.065 -3.254 1.00 0.00 O ATOM 377 CB HIS A 28 9.516 5.195 -1.555 1.00 0.00 C ATOM 378 CG HIS A 28 10.379 6.248 -0.931 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.793 6.201 0.383 1.00 0.00 N ATOM 380 CD2 HIS A 28 10.908 7.381 -1.450 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.538 7.260 0.646 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.624 7.992 -0.450 1.00 0.00 N ATOM 0 H HIS A 28 7.360 5.201 -0.316 1.00 0.00 H new ATOM 0 HA HIS A 28 8.389 6.760 -2.499 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.273 4.444 -0.803 1.00 0.00 H new ATOM 0 HB3 HIS A 28 10.082 4.690 -2.338 1.00 0.00 H new ATOM 0 HD1 HIS A 28 10.560 5.464 1.048 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.789 7.738 -2.462 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.998 7.488 1.596 1.00 0.00 H new ATOM 390 N PRO A 29 8.467 5.089 -4.485 1.00 0.00 N ATOM 391 CA PRO A 29 8.175 4.349 -5.716 1.00 0.00 C ATOM 392 C PRO A 29 8.582 2.882 -5.620 1.00 0.00 C ATOM 393 O PRO A 29 8.432 2.123 -6.577 1.00 0.00 O ATOM 394 CB PRO A 29 9.019 5.069 -6.771 1.00 0.00 C ATOM 395 CG PRO A 29 10.136 5.689 -6.005 1.00 0.00 C ATOM 396 CD PRO A 29 9.564 6.055 -4.663 1.00 0.00 C ATOM 0 HA PRO A 29 7.108 4.335 -5.940 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.393 4.373 -7.522 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.434 5.823 -7.298 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.969 4.994 -5.898 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.520 6.570 -6.519 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.308 5.968 -3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.201 7.083 -4.648 1.00 0.00 H new ATOM 404 N SER A 30 9.095 2.490 -4.458 1.00 0.00 N ATOM 405 CA SER A 30 9.526 1.114 -4.238 1.00 0.00 C ATOM 406 C SER A 30 8.936 0.560 -2.945 1.00 0.00 C ATOM 407 O SER A 30 8.685 -0.640 -2.827 1.00 0.00 O ATOM 408 CB SER A 30 11.053 1.038 -4.189 1.00 0.00 C ATOM 409 OG SER A 30 11.553 1.594 -2.985 1.00 0.00 O ATOM 0 H SER A 30 9.222 3.105 -3.655 1.00 0.00 H new ATOM 0 HA SER A 30 9.165 0.509 -5.070 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.371 -0.001 -4.273 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.474 1.571 -5.042 1.00 0.00 H new ATOM 0 HG SER A 30 12.531 1.532 -2.977 1.00 0.00 H new ATOM 415 N CYS A 31 8.716 1.443 -1.976 1.00 0.00 N ATOM 416 CA CYS A 31 8.156 1.045 -0.691 1.00 0.00 C ATOM 417 C CYS A 31 6.691 0.642 -0.837 1.00 0.00 C ATOM 418 O CYS A 31 6.262 -0.379 -0.301 1.00 0.00 O ATOM 419 CB CYS A 31 8.283 2.187 0.320 1.00 0.00 C ATOM 420 SG CYS A 31 9.999 2.562 0.805 1.00 0.00 S ATOM 0 H CYS A 31 8.918 2.440 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 31 8.718 0.184 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.832 3.085 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.711 1.933 1.213 1.00 0.00 H new ATOM 0 HG CYS A 31 9.998 3.462 1.743 1.00 0.00 H new ATOM 425 N ALA A 32 5.930 1.451 -1.566 1.00 0.00 N ATOM 426 CA ALA A 32 4.515 1.178 -1.785 1.00 0.00 C ATOM 427 C ALA A 32 4.316 0.213 -2.949 1.00 0.00 C ATOM 428 O ALA A 32 4.310 0.619 -4.111 1.00 0.00 O ATOM 429 CB ALA A 32 3.760 2.475 -2.037 1.00 0.00 C ATOM 0 H ALA A 32 6.270 2.301 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 32 4.117 0.708 -0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.705 2.256 -2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.866 3.131 -1.173 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.168 2.968 -2.920 1.00 0.00 H new ATOM 435 N LEU A 33 4.154 -1.066 -2.629 1.00 0.00 N ATOM 436 CA LEU A 33 3.955 -2.090 -3.648 1.00 0.00 C ATOM 437 C LEU A 33 2.675 -2.877 -3.387 1.00 0.00 C ATOM 438 O LEU A 33 2.425 -3.324 -2.267 1.00 0.00 O ATOM 439 CB LEU A 33 5.153 -3.041 -3.684 1.00 0.00 C ATOM 440 CG LEU A 33 6.533 -2.383 -3.685 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.627 -3.436 -3.600 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.713 -1.523 -4.928 1.00 0.00 C ATOM 0 H LEU A 33 4.157 -1.419 -1.672 1.00 0.00 H new ATOM 0 HA LEU A 33 3.864 -1.593 -4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 33 5.090 -3.705 -2.822 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.069 -3.665 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 33 6.608 -1.740 -2.808 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.602 -2.949 -3.602 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.510 -4.009 -2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.555 -4.106 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.701 -1.062 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.617 -2.145 -5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.950 -0.745 -4.946 1.00 0.00 H new ATOM 454 N CYS A 34 1.867 -3.044 -4.429 1.00 0.00 N ATOM 455 CA CYS A 34 0.612 -3.778 -4.314 1.00 0.00 C ATOM 456 C CYS A 34 0.796 -5.041 -3.477 1.00 0.00 C ATOM 457 O CYS A 34 1.500 -5.968 -3.877 1.00 0.00 O ATOM 458 CB CYS A 34 0.083 -4.146 -5.702 1.00 0.00 C ATOM 459 SG CYS A 34 -1.300 -5.331 -5.681 1.00 0.00 S ATOM 0 H CYS A 34 2.059 -2.681 -5.363 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.112 -3.134 -3.815 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.240 -3.237 -6.209 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.899 -4.566 -6.290 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.294 -4.826 -5.013 1.00 0.00 H new ATOM 464 N VAL A 35 0.156 -5.070 -2.311 1.00 0.00 N ATOM 465 CA VAL A 35 0.247 -6.218 -1.418 1.00 0.00 C ATOM 466 C VAL A 35 -0.031 -7.518 -2.164 1.00 0.00 C ATOM 467 O VAL A 35 0.618 -8.536 -1.922 1.00 0.00 O ATOM 468 CB VAL A 35 -0.739 -6.093 -0.241 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.498 -4.799 0.522 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.174 -6.169 -0.739 1.00 0.00 C ATOM 0 H VAL A 35 -0.431 -4.311 -1.964 1.00 0.00 H new ATOM 0 HA VAL A 35 1.265 -6.237 -1.029 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.571 -6.926 0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.204 -4.728 1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.520 -4.790 0.911 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.638 -3.950 -0.148 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.857 -6.079 0.105 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.358 -5.358 -1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.336 -7.125 -1.237 1.00 0.00 H new ATOM 480 N ARG A 36 -1.001 -7.477 -3.072 1.00 0.00 N ATOM 481 CA ARG A 36 -1.366 -8.652 -3.853 1.00 0.00 C ATOM 482 C ARG A 36 -0.176 -9.157 -4.665 1.00 0.00 C ATOM 483 O ARG A 36 0.410 -10.193 -4.350 1.00 0.00 O ATOM 484 CB ARG A 36 -2.533 -8.328 -4.787 1.00 0.00 C ATOM 485 CG ARG A 36 -3.227 -9.559 -5.345 1.00 0.00 C ATOM 486 CD ARG A 36 -4.652 -9.679 -4.827 1.00 0.00 C ATOM 487 NE ARG A 36 -5.279 -10.933 -5.235 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.142 -12.075 -4.570 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.404 -12.120 -3.469 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.745 -13.174 -5.005 1.00 0.00 N ATOM 0 H ARG A 36 -1.548 -6.643 -3.285 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.671 -9.437 -3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.262 -7.724 -4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.167 -7.721 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.238 -9.510 -6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.663 -10.451 -5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.649 -9.612 -3.739 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.244 -8.841 -5.196 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.854 -10.932 -6.077 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.940 -11.277 -3.131 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.300 -12.998 -2.960 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.314 -13.143 -5.851 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.639 -14.050 -4.494 1.00 0.00 H new ATOM 504 N CYS A 37 0.175 -8.417 -5.712 1.00 0.00 N ATOM 505 CA CYS A 37 1.293 -8.789 -6.570 1.00 0.00 C ATOM 506 C CYS A 37 2.564 -8.051 -6.157 1.00 0.00 C ATOM 507 O CYS A 37 3.627 -8.655 -6.020 1.00 0.00 O ATOM 508 CB CYS A 37 0.965 -8.482 -8.033 1.00 0.00 C ATOM 509 SG CYS A 37 0.736 -6.710 -8.387 1.00 0.00 S ATOM 0 H CYS A 37 -0.299 -7.556 -5.986 1.00 0.00 H new ATOM 0 HA CYS A 37 1.463 -9.860 -6.460 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.767 -8.867 -8.663 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.057 -9.017 -8.311 1.00 0.00 H new ATOM 0 HG CYS A 37 0.014 -6.170 -7.451 1.00 0.00 H new ATOM 514 N GLY A 38 2.445 -6.742 -5.962 1.00 0.00 N ATOM 515 CA GLY A 38 3.590 -5.943 -5.566 1.00 0.00 C ATOM 516 C GLY A 38 4.269 -5.278 -6.748 1.00 0.00 C ATOM 517 O GLY A 38 5.492 -5.151 -6.777 1.00 0.00 O ATOM 0 H GLY A 38 1.576 -6.220 -6.071 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.269 -5.179 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.309 -6.576 -5.047 1.00 0.00 H new ATOM 521 N GLN A 39 3.473 -4.856 -7.724 1.00 0.00 N ATOM 522 CA GLN A 39 4.005 -4.203 -8.914 1.00 0.00 C ATOM 523 C GLN A 39 3.915 -2.686 -8.789 1.00 0.00 C ATOM 524 O GLN A 39 2.836 -2.134 -8.576 1.00 0.00 O ATOM 525 CB GLN A 39 3.248 -4.669 -10.159 1.00 0.00 C ATOM 526 CG GLN A 39 3.706 -6.023 -10.678 1.00 0.00 C ATOM 527 CD GLN A 39 4.631 -5.906 -11.874 1.00 0.00 C ATOM 528 OE1 GLN A 39 4.242 -6.199 -13.005 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.864 -5.477 -11.630 1.00 0.00 N ATOM 0 H GLN A 39 2.458 -4.954 -7.715 1.00 0.00 H new ATOM 0 HA GLN A 39 5.055 -4.480 -9.010 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.184 -4.718 -9.930 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.370 -3.927 -10.948 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.217 -6.560 -9.879 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.834 -6.616 -10.954 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.144 -5.245 -10.677 1.00 0.00 H new ATOM 0 HE22 GLN A 39 6.531 -5.379 -12.396 1.00 0.00 H new ATOM 538 N MET A 40 5.056 -2.017 -8.923 1.00 0.00 N ATOM 539 CA MET A 40 5.105 -0.563 -8.825 1.00 0.00 C ATOM 540 C MET A 40 3.989 0.075 -9.646 1.00 0.00 C ATOM 541 O MET A 40 3.351 -0.587 -10.464 1.00 0.00 O ATOM 542 CB MET A 40 6.464 -0.044 -9.300 1.00 0.00 C ATOM 543 CG MET A 40 7.623 -0.483 -8.419 1.00 0.00 C ATOM 544 SD MET A 40 8.338 -2.053 -8.943 1.00 0.00 S ATOM 545 CE MET A 40 8.525 -2.882 -7.366 1.00 0.00 C ATOM 0 H MET A 40 5.958 -2.459 -9.100 1.00 0.00 H new ATOM 0 HA MET A 40 4.965 -0.289 -7.779 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.641 -0.391 -10.318 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.436 1.045 -9.334 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.396 0.286 -8.432 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.278 -0.571 -7.389 1.00 0.00 H new ATOM 0 HE1 MET A 40 9.342 -3.601 -7.427 1.00 0.00 H new ATOM 0 HE2 MET A 40 8.746 -2.147 -6.592 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.601 -3.404 -7.118 1.00 0.00 H new ATOM 555 N PHE A 41 3.760 1.365 -9.422 1.00 0.00 N ATOM 556 CA PHE A 41 2.720 2.092 -10.141 1.00 0.00 C ATOM 557 C PHE A 41 3.286 3.352 -10.790 1.00 0.00 C ATOM 558 O PHE A 41 4.498 3.565 -10.802 1.00 0.00 O ATOM 559 CB PHE A 41 1.578 2.462 -9.192 1.00 0.00 C ATOM 560 CG PHE A 41 1.234 1.374 -8.215 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.160 0.949 -7.276 1.00 0.00 C ATOM 562 CD2 PHE A 41 -0.016 0.777 -8.236 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.846 -0.052 -6.376 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.336 -0.224 -7.338 1.00 0.00 C ATOM 565 CZ PHE A 41 0.596 -0.640 -6.408 1.00 0.00 C ATOM 0 H PHE A 41 4.280 1.928 -8.749 1.00 0.00 H new ATOM 0 HA PHE A 41 2.334 1.442 -10.927 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.852 3.361 -8.640 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.693 2.705 -9.779 1.00 0.00 H new ATOM 0 HD1 PHE A 41 3.139 1.405 -7.247 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.749 1.097 -8.962 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.577 -0.374 -5.649 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.314 -0.680 -7.364 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.348 -1.423 -5.707 1.00 0.00 H new ATOM 575 N ALA A 42 2.399 4.182 -11.329 1.00 0.00 N ATOM 576 CA ALA A 42 2.809 5.421 -11.978 1.00 0.00 C ATOM 577 C ALA A 42 2.767 6.592 -11.002 1.00 0.00 C ATOM 578 O ALA A 42 2.707 6.398 -9.789 1.00 0.00 O ATOM 579 CB ALA A 42 1.924 5.703 -13.183 1.00 0.00 C ATOM 0 H ALA A 42 1.392 4.019 -11.329 1.00 0.00 H new ATOM 0 HA ALA A 42 3.838 5.302 -12.317 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.241 6.631 -13.658 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.008 4.883 -13.896 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.887 5.797 -12.859 1.00 0.00 H new ATOM 585 N GLU A 43 2.800 7.807 -11.541 1.00 0.00 N ATOM 586 CA GLU A 43 2.767 9.009 -10.716 1.00 0.00 C ATOM 587 C GLU A 43 1.366 9.613 -10.691 1.00 0.00 C ATOM 588 O GLU A 43 1.204 10.832 -10.657 1.00 0.00 O ATOM 589 CB GLU A 43 3.770 10.040 -11.239 1.00 0.00 C ATOM 590 CG GLU A 43 3.377 10.649 -12.574 1.00 0.00 C ATOM 591 CD GLU A 43 3.822 12.092 -12.710 1.00 0.00 C ATOM 592 OE1 GLU A 43 4.870 12.448 -12.132 1.00 0.00 O ATOM 593 OE2 GLU A 43 3.122 12.866 -13.396 1.00 0.00 O ATOM 0 H GLU A 43 2.850 7.985 -12.544 1.00 0.00 H new ATOM 0 HA GLU A 43 3.041 8.729 -9.699 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.876 10.837 -10.503 1.00 0.00 H new ATOM 0 HB3 GLU A 43 4.747 9.566 -11.339 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.814 10.060 -13.380 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.295 10.594 -12.690 1.00 0.00 H new ATOM 600 N GLY A 44 0.355 8.750 -10.709 1.00 0.00 N ATOM 601 CA GLY A 44 -1.019 9.216 -10.688 1.00 0.00 C ATOM 602 C GLY A 44 -2.001 8.145 -11.120 1.00 0.00 C ATOM 603 O GLY A 44 -2.902 8.406 -11.917 1.00 0.00 O ATOM 0 H GLY A 44 0.463 7.736 -10.738 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.271 9.551 -9.682 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.116 10.080 -11.345 1.00 0.00 H new ATOM 607 N GLU A 45 -1.827 6.937 -10.594 1.00 0.00 N ATOM 608 CA GLU A 45 -2.704 5.823 -10.933 1.00 0.00 C ATOM 609 C GLU A 45 -3.896 5.760 -9.982 1.00 0.00 C ATOM 610 O GLU A 45 -3.838 6.271 -8.864 1.00 0.00 O ATOM 611 CB GLU A 45 -1.931 4.503 -10.887 1.00 0.00 C ATOM 612 CG GLU A 45 -1.063 4.264 -12.111 1.00 0.00 C ATOM 613 CD GLU A 45 -1.877 3.949 -13.351 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.477 4.885 -13.921 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.914 2.767 -13.752 1.00 0.00 O ATOM 0 H GLU A 45 -1.087 6.705 -9.932 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.076 5.983 -11.945 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.301 4.491 -9.997 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.639 3.680 -10.788 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.452 5.147 -12.297 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.379 3.440 -11.911 1.00 0.00 H new ATOM 622 N GLU A 46 -4.975 5.131 -10.435 1.00 0.00 N ATOM 623 CA GLU A 46 -6.181 5.002 -9.625 1.00 0.00 C ATOM 624 C GLU A 46 -6.399 3.553 -9.200 1.00 0.00 C ATOM 625 O GLU A 46 -6.442 2.650 -10.034 1.00 0.00 O ATOM 626 CB GLU A 46 -7.399 5.506 -10.401 1.00 0.00 C ATOM 627 CG GLU A 46 -7.386 7.005 -10.650 1.00 0.00 C ATOM 628 CD GLU A 46 -6.424 7.405 -11.752 1.00 0.00 C ATOM 629 OE1 GLU A 46 -6.633 6.977 -12.907 1.00 0.00 O ATOM 630 OE2 GLU A 46 -5.462 8.146 -11.460 1.00 0.00 O ATOM 0 H GLU A 46 -5.039 4.703 -11.358 1.00 0.00 H new ATOM 0 HA GLU A 46 -6.053 5.610 -8.729 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.449 4.988 -11.359 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.303 5.246 -9.850 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.391 7.335 -10.913 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.112 7.520 -9.729 1.00 0.00 H new ATOM 637 N MET A 47 -6.535 3.340 -7.895 1.00 0.00 N ATOM 638 CA MET A 47 -6.749 2.001 -7.358 1.00 0.00 C ATOM 639 C MET A 47 -7.557 2.057 -6.065 1.00 0.00 C ATOM 640 O MET A 47 -7.675 3.111 -5.440 1.00 0.00 O ATOM 641 CB MET A 47 -5.408 1.309 -7.105 1.00 0.00 C ATOM 642 CG MET A 47 -4.440 2.143 -6.283 1.00 0.00 C ATOM 643 SD MET A 47 -3.775 3.545 -7.202 1.00 0.00 S ATOM 644 CE MET A 47 -2.028 3.150 -7.204 1.00 0.00 C ATOM 0 H MET A 47 -6.501 4.077 -7.190 1.00 0.00 H new ATOM 0 HA MET A 47 -7.312 1.427 -8.094 1.00 0.00 H new ATOM 0 HB2 MET A 47 -5.587 0.364 -6.592 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.946 1.069 -8.063 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.948 2.507 -5.390 1.00 0.00 H new ATOM 0 HG3 MET A 47 -3.618 1.511 -5.947 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.469 3.972 -6.758 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.860 2.241 -6.626 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.691 2.996 -8.229 1.00 0.00 H new ATOM 654 N TYR A 48 -8.112 0.916 -5.670 1.00 0.00 N ATOM 655 CA TYR A 48 -8.911 0.836 -4.453 1.00 0.00 C ATOM 656 C TYR A 48 -8.019 0.808 -3.216 1.00 0.00 C ATOM 657 O TYR A 48 -6.968 0.165 -3.208 1.00 0.00 O ATOM 658 CB TYR A 48 -9.800 -0.408 -4.483 1.00 0.00 C ATOM 659 CG TYR A 48 -10.643 -0.521 -5.733 1.00 0.00 C ATOM 660 CD1 TYR A 48 -10.154 -1.151 -6.870 1.00 0.00 C ATOM 661 CD2 TYR A 48 -11.929 0.004 -5.777 1.00 0.00 C ATOM 662 CE1 TYR A 48 -10.920 -1.256 -8.015 1.00 0.00 C ATOM 663 CE2 TYR A 48 -12.703 -0.097 -6.916 1.00 0.00 C ATOM 664 CZ TYR A 48 -12.194 -0.727 -8.033 1.00 0.00 C ATOM 665 OH TYR A 48 -12.962 -0.829 -9.170 1.00 0.00 O ATOM 0 H TYR A 48 -8.023 0.034 -6.175 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.541 1.724 -4.403 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.172 -1.295 -4.397 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.456 -0.396 -3.613 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.157 -1.566 -6.859 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -12.330 0.500 -4.905 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -10.524 -1.749 -8.890 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.701 0.315 -6.932 1.00 0.00 H new ATOM 0 HH TYR A 48 -13.833 -0.407 -9.016 1.00 0.00 H new ATOM 675 N LEU A 49 -8.445 1.510 -2.172 1.00 0.00 N ATOM 676 CA LEU A 49 -7.686 1.566 -0.927 1.00 0.00 C ATOM 677 C LEU A 49 -8.437 0.866 0.201 1.00 0.00 C ATOM 678 O LEU A 49 -9.658 0.978 0.309 1.00 0.00 O ATOM 679 CB LEU A 49 -7.406 3.020 -0.543 1.00 0.00 C ATOM 680 CG LEU A 49 -6.130 3.633 -1.122 1.00 0.00 C ATOM 681 CD1 LEU A 49 -4.927 2.757 -0.808 1.00 0.00 C ATOM 682 CD2 LEU A 49 -6.269 3.834 -2.624 1.00 0.00 C ATOM 0 H LEU A 49 -9.311 2.048 -2.162 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.739 1.049 -1.084 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -8.253 3.628 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.356 3.085 0.544 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.975 4.607 -0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.028 3.209 -1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.816 2.665 0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.073 1.768 -1.243 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.352 4.271 -3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -6.449 2.872 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -7.106 4.503 -2.826 1.00 0.00 H new ATOM 694 N GLN A 50 -7.699 0.146 1.039 1.00 0.00 N ATOM 695 CA GLN A 50 -8.296 -0.570 2.160 1.00 0.00 C ATOM 696 C GLN A 50 -7.449 -0.415 3.419 1.00 0.00 C ATOM 697 O GLN A 50 -6.342 -0.946 3.504 1.00 0.00 O ATOM 698 CB GLN A 50 -8.456 -2.053 1.818 1.00 0.00 C ATOM 699 CG GLN A 50 -9.231 -2.838 2.864 1.00 0.00 C ATOM 700 CD GLN A 50 -10.519 -3.423 2.318 1.00 0.00 C ATOM 701 OE1 GLN A 50 -10.517 -4.487 1.697 1.00 0.00 O ATOM 702 NE2 GLN A 50 -11.628 -2.730 2.547 1.00 0.00 N ATOM 0 H GLN A 50 -6.687 0.043 0.963 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.279 -0.140 2.351 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.964 -2.143 0.858 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.468 -2.499 1.699 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -8.604 -3.643 3.247 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -9.461 -2.185 3.706 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.583 -1.853 3.066 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.525 -3.074 2.204 1.00 0.00 H new ATOM 711 N GLY A 51 -7.977 0.317 4.395 1.00 0.00 N ATOM 712 CA GLY A 51 -7.256 0.529 5.636 1.00 0.00 C ATOM 713 C GLY A 51 -5.997 1.351 5.442 1.00 0.00 C ATOM 714 O GLY A 51 -5.942 2.517 5.834 1.00 0.00 O ATOM 0 H GLY A 51 -8.891 0.767 4.348 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.908 1.032 6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -6.993 -0.436 6.069 1.00 0.00 H new ATOM 718 N SER A 52 -4.982 0.742 4.837 1.00 0.00 N ATOM 719 CA SER A 52 -3.716 1.424 4.596 1.00 0.00 C ATOM 720 C SER A 52 -2.843 0.625 3.632 1.00 0.00 C ATOM 721 O SER A 52 -1.616 0.652 3.721 1.00 0.00 O ATOM 722 CB SER A 52 -2.971 1.642 5.915 1.00 0.00 C ATOM 723 OG SER A 52 -2.255 2.865 5.900 1.00 0.00 O ATOM 0 H SER A 52 -5.012 -0.222 4.505 1.00 0.00 H new ATOM 0 HA SER A 52 -3.933 2.392 4.145 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.681 1.643 6.742 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.282 0.815 6.088 1.00 0.00 H new ATOM 0 HG SER A 52 -1.789 2.982 6.754 1.00 0.00 H new ATOM 729 N SER A 53 -3.487 -0.085 2.712 1.00 0.00 N ATOM 730 CA SER A 53 -2.772 -0.895 1.733 1.00 0.00 C ATOM 731 C SER A 53 -3.222 -0.558 0.315 1.00 0.00 C ATOM 732 O SER A 53 -4.361 -0.144 0.096 1.00 0.00 O ATOM 733 CB SER A 53 -2.994 -2.383 2.011 1.00 0.00 C ATOM 734 OG SER A 53 -2.878 -2.667 3.394 1.00 0.00 O ATOM 0 H SER A 53 -4.503 -0.116 2.624 1.00 0.00 H new ATOM 0 HA SER A 53 -1.709 -0.671 1.820 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.982 -2.679 1.658 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.266 -2.973 1.453 1.00 0.00 H new ATOM 0 HG SER A 53 -3.026 -3.624 3.545 1.00 0.00 H new ATOM 740 N ILE A 54 -2.320 -0.737 -0.644 1.00 0.00 N ATOM 741 CA ILE A 54 -2.624 -0.453 -2.041 1.00 0.00 C ATOM 742 C ILE A 54 -3.088 -1.710 -2.769 1.00 0.00 C ATOM 743 O ILE A 54 -2.348 -2.689 -2.871 1.00 0.00 O ATOM 744 CB ILE A 54 -1.403 0.132 -2.775 1.00 0.00 C ATOM 745 CG1 ILE A 54 -0.937 1.418 -2.090 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.739 0.395 -4.236 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.553 1.657 -2.204 1.00 0.00 C ATOM 0 H ILE A 54 -1.373 -1.077 -0.479 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.427 0.284 -2.046 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.591 -0.594 -2.734 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.467 2.265 -2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.211 1.379 -1.036 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.866 0.808 -4.741 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.028 -0.540 -4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.564 1.105 -4.298 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.812 2.586 -1.696 1.00 0.00 H new ATOM 0 HD12 ILE A 54 1.091 0.829 -1.743 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.831 1.729 -3.256 1.00 0.00 H new ATOM 759 N TRP A 55 -4.315 -1.675 -3.276 1.00 0.00 N ATOM 760 CA TRP A 55 -4.876 -2.812 -3.997 1.00 0.00 C ATOM 761 C TRP A 55 -5.168 -2.445 -5.448 1.00 0.00 C ATOM 762 O TRP A 55 -6.025 -1.607 -5.727 1.00 0.00 O ATOM 763 CB TRP A 55 -6.157 -3.294 -3.313 1.00 0.00 C ATOM 764 CG TRP A 55 -5.949 -3.705 -1.887 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.088 -2.919 -0.779 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.564 -5.002 -1.417 1.00 0.00 C ATOM 767 NE1 TRP A 55 -5.812 -3.649 0.352 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.489 -4.929 -0.012 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.278 -6.216 -2.045 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.138 -6.026 0.772 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -4.929 -7.303 -1.266 1.00 0.00 C ATOM 772 CH2 TRP A 55 -4.863 -7.202 0.130 1.00 0.00 C ATOM 0 H TRP A 55 -4.940 -0.872 -3.201 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.141 -3.617 -3.985 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.902 -2.499 -3.350 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.564 -4.137 -3.871 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.373 -1.877 -0.790 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -5.843 -3.295 1.308 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.329 -6.304 -3.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.085 -5.950 1.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.703 -8.246 -1.741 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.589 -8.070 0.711 1.00 0.00 H new ATOM 783 N HIS A 56 -4.449 -3.079 -6.370 1.00 0.00 N ATOM 784 CA HIS A 56 -4.632 -2.819 -7.794 1.00 0.00 C ATOM 785 C HIS A 56 -6.103 -2.931 -8.182 1.00 0.00 C ATOM 786 O HIS A 56 -6.921 -3.492 -7.453 1.00 0.00 O ATOM 787 CB HIS A 56 -3.797 -3.796 -8.623 1.00 0.00 C ATOM 788 CG HIS A 56 -2.439 -3.273 -8.976 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.278 -3.985 -8.757 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.059 -2.101 -9.537 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.244 -3.273 -9.167 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.691 -2.126 -9.645 1.00 0.00 N ATOM 0 H HIS A 56 -3.735 -3.776 -6.157 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.297 -1.802 -7.999 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.686 -4.728 -8.068 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.336 -4.034 -9.540 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.226 -4.916 -8.343 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.711 -1.296 -9.843 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.791 -3.577 -9.119 1.00 0.00 H new ATOM 800 N PRO A 57 -6.449 -2.385 -9.357 1.00 0.00 N ATOM 801 CA PRO A 57 -7.822 -2.411 -9.868 1.00 0.00 C ATOM 802 C PRO A 57 -8.262 -3.813 -10.279 1.00 0.00 C ATOM 803 O PRO A 57 -9.433 -4.167 -10.154 1.00 0.00 O ATOM 804 CB PRO A 57 -7.764 -1.490 -11.089 1.00 0.00 C ATOM 805 CG PRO A 57 -6.341 -1.534 -11.529 1.00 0.00 C ATOM 806 CD PRO A 57 -5.525 -1.700 -10.277 1.00 0.00 C ATOM 0 HA PRO A 57 -8.543 -2.097 -9.113 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.433 -1.835 -11.877 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.068 -0.475 -10.834 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.171 -2.361 -12.218 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.067 -0.620 -12.055 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.627 -2.290 -10.458 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.200 -0.739 -9.879 1.00 0.00 H new ATOM 814 N ALA A 58 -7.314 -4.605 -10.769 1.00 0.00 N ATOM 815 CA ALA A 58 -7.603 -5.968 -11.195 1.00 0.00 C ATOM 816 C ALA A 58 -7.359 -6.961 -10.064 1.00 0.00 C ATOM 817 O ALA A 58 -8.137 -7.894 -9.864 1.00 0.00 O ATOM 818 CB ALA A 58 -6.760 -6.332 -12.409 1.00 0.00 C ATOM 0 H ALA A 58 -6.339 -4.326 -10.881 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.657 -6.020 -11.468 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.986 -7.353 -12.716 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.986 -5.648 -13.227 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.703 -6.256 -12.154 1.00 0.00 H new ATOM 824 N CYS A 59 -6.273 -6.755 -9.326 1.00 0.00 N ATOM 825 CA CYS A 59 -5.926 -7.632 -8.214 1.00 0.00 C ATOM 826 C CYS A 59 -7.053 -7.682 -7.187 1.00 0.00 C ATOM 827 O CYS A 59 -7.643 -8.736 -6.950 1.00 0.00 O ATOM 828 CB CYS A 59 -4.634 -7.156 -7.546 1.00 0.00 C ATOM 829 SG CYS A 59 -3.176 -7.193 -8.637 1.00 0.00 S ATOM 0 H CYS A 59 -5.618 -5.988 -9.478 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.775 -8.636 -8.610 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.778 -6.138 -7.184 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.438 -7.779 -6.674 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.094 -7.189 -7.916 1.00 0.00 H new ATOM 834 N ARG A 60 -7.347 -6.536 -6.582 1.00 0.00 N ATOM 835 CA ARG A 60 -8.403 -6.449 -5.581 1.00 0.00 C ATOM 836 C ARG A 60 -9.577 -7.351 -5.949 1.00 0.00 C ATOM 837 O ARG A 60 -9.991 -8.200 -5.160 1.00 0.00 O ATOM 838 CB ARG A 60 -8.882 -5.003 -5.438 1.00 0.00 C ATOM 839 CG ARG A 60 -9.360 -4.656 -4.038 1.00 0.00 C ATOM 840 CD ARG A 60 -10.879 -4.640 -3.955 1.00 0.00 C ATOM 841 NE ARG A 60 -11.356 -3.883 -2.802 1.00 0.00 N ATOM 842 CZ ARG A 60 -11.542 -4.416 -1.599 1.00 0.00 C ATOM 843 NH1 ARG A 60 -11.291 -5.701 -1.393 1.00 0.00 N ATOM 844 NH2 ARG A 60 -11.979 -3.662 -0.598 1.00 0.00 N ATOM 0 H ARG A 60 -6.868 -5.655 -6.768 1.00 0.00 H new ATOM 0 HA ARG A 60 -7.994 -6.785 -4.628 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.069 -4.331 -5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.693 -4.826 -6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -8.963 -5.381 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -8.969 -3.680 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.287 -4.206 -4.868 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.250 -5.663 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.558 -2.891 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -10.954 -6.284 -2.159 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -11.435 -6.107 -0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.172 -2.672 -0.752 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -12.121 -4.072 0.325 1.00 0.00 H new ATOM 858 N GLN A 61 -10.108 -7.161 -7.153 1.00 0.00 N ATOM 859 CA GLN A 61 -11.236 -7.957 -7.624 1.00 0.00 C ATOM 860 C GLN A 61 -11.090 -9.413 -7.196 1.00 0.00 C ATOM 861 O GLN A 61 -12.027 -10.011 -6.667 1.00 0.00 O ATOM 862 CB GLN A 61 -11.347 -7.869 -9.147 1.00 0.00 C ATOM 863 CG GLN A 61 -11.691 -6.477 -9.653 1.00 0.00 C ATOM 864 CD GLN A 61 -13.064 -6.016 -9.206 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.197 -5.275 -8.232 1.00 0.00 O ATOM 866 NE2 GLN A 61 -14.096 -6.454 -9.918 1.00 0.00 N ATOM 0 H GLN A 61 -9.776 -6.464 -7.819 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.145 -7.555 -7.176 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.403 -8.185 -9.591 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.109 -8.569 -9.488 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.941 -5.770 -9.298 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.646 -6.469 -10.742 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.940 -7.067 -10.718 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.045 -6.177 -9.665 1.00 0.00 H new ATOM 875 N ALA A 62 -9.911 -9.979 -7.430 1.00 0.00 N ATOM 876 CA ALA A 62 -9.643 -11.365 -7.067 1.00 0.00 C ATOM 877 C ALA A 62 -9.520 -11.523 -5.555 1.00 0.00 C ATOM 878 O ALA A 62 -9.962 -12.521 -4.988 1.00 0.00 O ATOM 879 CB ALA A 62 -8.377 -11.855 -7.755 1.00 0.00 C ATOM 0 H ALA A 62 -9.126 -9.499 -7.870 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.484 -11.972 -7.402 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.189 -12.891 -7.475 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.501 -11.788 -8.836 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.533 -11.237 -7.447 1.00 0.00 H new ATOM 885 N ALA A 63 -8.916 -10.531 -4.908 1.00 0.00 N ATOM 886 CA ALA A 63 -8.737 -10.560 -3.462 1.00 0.00 C ATOM 887 C ALA A 63 -10.010 -10.127 -2.743 1.00 0.00 C ATOM 888 O ALA A 63 -9.959 -9.387 -1.760 1.00 0.00 O ATOM 889 CB ALA A 63 -7.572 -9.670 -3.057 1.00 0.00 C ATOM 0 H ALA A 63 -8.543 -9.698 -5.363 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.516 -11.586 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.450 -9.701 -1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.659 -10.025 -3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.771 -8.645 -3.370 1.00 0.00 H new ATOM 895 N ARG A 64 -11.152 -10.594 -3.238 1.00 0.00 N ATOM 896 CA ARG A 64 -12.439 -10.253 -2.643 1.00 0.00 C ATOM 897 C ARG A 64 -13.039 -11.456 -1.921 1.00 0.00 C ATOM 898 O ARG A 64 -13.311 -11.402 -0.721 1.00 0.00 O ATOM 899 CB ARG A 64 -13.406 -9.755 -3.718 1.00 0.00 C ATOM 900 CG ARG A 64 -13.452 -8.241 -3.842 1.00 0.00 C ATOM 901 CD ARG A 64 -14.820 -7.692 -3.470 1.00 0.00 C ATOM 902 NE ARG A 64 -14.749 -6.754 -2.353 1.00 0.00 N ATOM 903 CZ ARG A 64 -14.858 -7.117 -1.080 1.00 0.00 C ATOM 904 NH1 ARG A 64 -15.042 -8.391 -0.764 1.00 0.00 N ATOM 905 NH2 ARG A 64 -14.782 -6.204 -0.120 1.00 0.00 N ATOM 0 H ARG A 64 -11.212 -11.209 -4.049 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.276 -9.458 -1.915 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.118 -10.181 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.407 -10.123 -3.493 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.694 -7.799 -3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.208 -7.951 -4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.258 -7.193 -4.335 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.483 -8.517 -3.209 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.608 -5.766 -2.562 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -15.100 -9.096 -1.499 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -15.125 -8.667 0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -14.640 -5.223 -0.359 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -14.866 -6.483 0.857 1.00 0.00 H new