USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 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 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 52 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 40 MET CE :methyl -142:sc=-0.00076 (180deg=-2.33!) USER MOD Set 3.1: A 34 CYS SG : rot 140:sc= -0.921! USER MOD Set 3.2: A 37 CYS SG : rot -42:sc= -0.0052 USER MOD Set 3.3: A 56 HIS : +bothHN:sc= -3.25! C(o=-5.6!,f=-9.5!) USER MOD Set 3.4: A 59 CYS SG : rot 173:sc= -1.45 USER MOD Set 4.1: A 8 CYS SG : rot 157:sc= 0.0853 USER MOD Set 4.2: A 11 CYS SG : rot -58:sc= -2.26 USER MOD Set 4.3: A 28 HIS : no HD1:sc= -1.41 X(o=-4.9,f=-5.2) USER MOD Set 4.4: A 31 CYS SG : rot -174:sc= -1.32 USER MOD Single : A 10 SER OG : rot 170: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= -0.0557 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -4.96! C(o=-5!,f=-7.5!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 MET CE :methyl -163:sc= -0.0242 (180deg=-0.294) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.728 12.664 4.793 1.00 0.00 N ATOM 60 CA GLY A 7 7.557 12.248 3.413 1.00 0.00 C ATOM 61 C GLY A 7 7.019 10.835 3.297 1.00 0.00 C ATOM 62 O GLY A 7 5.807 10.627 3.240 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.876 12.935 2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.514 12.313 2.896 1.00 0.00 H new ATOM 66 N CYS A 8 7.922 9.861 3.260 1.00 0.00 N ATOM 67 CA CYS A 8 7.532 8.461 3.147 1.00 0.00 C ATOM 68 C CYS A 8 7.147 7.892 4.509 1.00 0.00 C ATOM 69 O CYS A 8 7.990 7.751 5.396 1.00 0.00 O ATOM 70 CB CYS A 8 8.674 7.639 2.543 1.00 0.00 C ATOM 71 SG CYS A 8 8.209 5.934 2.101 1.00 0.00 S ATOM 0 H CYS A 8 8.929 10.016 3.307 1.00 0.00 H new ATOM 0 HA CYS A 8 6.664 8.403 2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.041 8.147 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.500 7.606 3.254 1.00 0.00 H new ATOM 0 HG CYS A 8 9.018 5.487 1.187 1.00 0.00 H new ATOM 76 N ASP A 9 5.869 7.567 4.668 1.00 0.00 N ATOM 77 CA ASP A 9 5.371 7.013 5.922 1.00 0.00 C ATOM 78 C ASP A 9 5.595 5.505 5.975 1.00 0.00 C ATOM 79 O ASP A 9 4.820 4.774 6.592 1.00 0.00 O ATOM 80 CB ASP A 9 3.883 7.326 6.087 1.00 0.00 C ATOM 81 CG ASP A 9 3.380 7.025 7.486 1.00 0.00 C ATOM 82 OD1 ASP A 9 4.077 7.386 8.457 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.290 6.428 7.609 1.00 0.00 O ATOM 0 H ASP A 9 5.159 7.678 3.944 1.00 0.00 H new ATOM 0 HA ASP A 9 5.924 7.474 6.740 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.708 8.378 5.860 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.310 6.744 5.365 1.00 0.00 H new ATOM 88 N SER A 10 6.659 5.046 5.324 1.00 0.00 N ATOM 89 CA SER A 10 6.982 3.624 5.294 1.00 0.00 C ATOM 90 C SER A 10 8.411 3.382 5.772 1.00 0.00 C ATOM 91 O SER A 10 8.666 2.479 6.570 1.00 0.00 O ATOM 92 CB SER A 10 6.805 3.070 3.879 1.00 0.00 C ATOM 93 OG SER A 10 7.064 1.677 3.841 1.00 0.00 O ATOM 0 H SER A 10 7.312 5.638 4.810 1.00 0.00 H new ATOM 0 HA SER A 10 6.299 3.106 5.968 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.790 3.264 3.533 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.478 3.587 3.196 1.00 0.00 H new ATOM 0 HG SER A 10 6.791 1.317 2.971 1.00 0.00 H new ATOM 99 N CYS A 11 9.339 4.194 5.278 1.00 0.00 N ATOM 100 CA CYS A 11 10.743 4.070 5.653 1.00 0.00 C ATOM 101 C CYS A 11 11.260 5.370 6.261 1.00 0.00 C ATOM 102 O CYS A 11 12.465 5.622 6.278 1.00 0.00 O ATOM 103 CB CYS A 11 11.586 3.693 4.433 1.00 0.00 C ATOM 104 SG CYS A 11 11.692 5.001 3.169 1.00 0.00 S ATOM 0 H CYS A 11 9.144 4.946 4.617 1.00 0.00 H new ATOM 0 HA CYS A 11 10.826 3.282 6.401 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.593 3.441 4.765 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.166 2.796 3.978 1.00 0.00 H new ATOM 0 HG CYS A 11 10.496 5.319 2.772 1.00 0.00 H new ATOM 109 N GLU A 12 10.341 6.191 6.760 1.00 0.00 N ATOM 110 CA GLU A 12 10.706 7.465 7.369 1.00 0.00 C ATOM 111 C GLU A 12 11.800 8.159 6.563 1.00 0.00 C ATOM 112 O GLU A 12 12.864 8.485 7.091 1.00 0.00 O ATOM 113 CB GLU A 12 11.175 7.251 8.809 1.00 0.00 C ATOM 114 CG GLU A 12 10.045 6.956 9.781 1.00 0.00 C ATOM 115 CD GLU A 12 9.902 5.476 10.078 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.904 4.743 9.941 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.787 5.051 10.448 1.00 0.00 O ATOM 0 H GLU A 12 9.340 5.997 6.755 1.00 0.00 H new ATOM 0 HA GLU A 12 9.822 8.103 7.374 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.887 6.426 8.831 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.708 8.141 9.144 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.222 7.494 10.712 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.109 7.332 9.369 1.00 0.00 H new ATOM 124 N LYS A 13 11.531 8.383 5.281 1.00 0.00 N ATOM 125 CA LYS A 13 12.490 9.039 4.401 1.00 0.00 C ATOM 126 C LYS A 13 11.781 9.965 3.418 1.00 0.00 C ATOM 127 O LYS A 13 10.815 9.570 2.765 1.00 0.00 O ATOM 128 CB LYS A 13 13.309 7.996 3.637 1.00 0.00 C ATOM 129 CG LYS A 13 14.093 7.058 4.538 1.00 0.00 C ATOM 130 CD LYS A 13 15.547 6.958 4.109 1.00 0.00 C ATOM 131 CE LYS A 13 16.482 6.943 5.309 1.00 0.00 C ATOM 132 NZ LYS A 13 17.695 7.776 5.077 1.00 0.00 N ATOM 0 H LYS A 13 10.656 8.119 4.828 1.00 0.00 H new ATOM 0 HA LYS A 13 13.161 9.638 5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.639 7.408 3.010 1.00 0.00 H new ATOM 0 HB3 LYS A 13 14.002 8.508 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 13 14.040 7.412 5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.638 6.068 4.518 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.693 6.052 3.521 1.00 0.00 H new ATOM 0 HD3 LYS A 13 15.796 7.800 3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.952 7.310 6.187 1.00 0.00 H new ATOM 0 HE3 LYS A 13 16.781 5.917 5.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 18.307 7.740 5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 18.215 7.410 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.411 8.760 4.898 1.00 0.00 H new ATOM 146 N TYR A 14 12.269 11.196 3.315 1.00 0.00 N ATOM 147 CA TYR A 14 11.681 12.178 2.412 1.00 0.00 C ATOM 148 C TYR A 14 11.590 11.627 0.992 1.00 0.00 C ATOM 149 O TYR A 14 12.350 10.735 0.611 1.00 0.00 O ATOM 150 CB TYR A 14 12.505 13.467 2.419 1.00 0.00 C ATOM 151 CG TYR A 14 11.827 14.623 1.720 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.627 15.139 2.194 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.385 15.199 0.586 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.003 16.196 1.558 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.769 16.257 -0.055 1.00 0.00 C ATOM 156 CZ TYR A 14 10.578 16.751 0.435 1.00 0.00 C ATOM 157 OH TYR A 14 9.961 17.803 -0.202 1.00 0.00 O ATOM 0 H TYR A 14 13.070 11.538 3.846 1.00 0.00 H new ATOM 0 HA TYR A 14 10.673 12.398 2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.714 13.749 3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.466 13.277 1.940 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.174 14.707 3.074 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.316 14.813 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.070 16.585 1.939 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.218 16.695 -0.935 1.00 0.00 H new ATOM 0 HH TYR A 14 10.497 18.077 -0.975 1.00 0.00 H new ATOM 167 N ILE A 15 10.657 12.164 0.214 1.00 0.00 N ATOM 168 CA ILE A 15 10.468 11.728 -1.164 1.00 0.00 C ATOM 169 C ILE A 15 10.856 12.827 -2.147 1.00 0.00 C ATOM 170 O ILE A 15 10.163 13.838 -2.272 1.00 0.00 O ATOM 171 CB ILE A 15 9.008 11.312 -1.427 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.565 10.258 -0.411 1.00 0.00 C ATOM 173 CG2 ILE A 15 8.856 10.785 -2.846 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.062 10.112 -0.309 1.00 0.00 C ATOM 0 H ILE A 15 10.020 12.902 0.514 1.00 0.00 H new ATOM 0 HA ILE A 15 11.117 10.865 -1.314 1.00 0.00 H new ATOM 0 HB ILE A 15 8.369 12.188 -1.315 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.998 9.296 -0.685 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.964 10.519 0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.819 10.495 -3.017 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.137 11.563 -3.555 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.503 9.918 -2.983 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.820 9.348 0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.624 11.063 -0.005 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.658 9.820 -1.278 1.00 0.00 H new ATOM 186 N THR A 16 11.969 12.624 -2.845 1.00 0.00 N ATOM 187 CA THR A 16 12.451 13.596 -3.817 1.00 0.00 C ATOM 188 C THR A 16 11.598 13.578 -5.081 1.00 0.00 C ATOM 189 O THR A 16 11.269 14.626 -5.635 1.00 0.00 O ATOM 190 CB THR A 16 13.919 13.330 -4.198 1.00 0.00 C ATOM 191 OG1 THR A 16 14.024 12.093 -4.911 1.00 0.00 O ATOM 192 CG2 THR A 16 14.800 13.284 -2.959 1.00 0.00 C ATOM 0 H THR A 16 12.554 11.793 -2.754 1.00 0.00 H new ATOM 0 HA THR A 16 12.378 14.576 -3.346 1.00 0.00 H new ATOM 0 HB THR A 16 14.259 14.146 -4.836 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.960 11.932 -5.151 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.832 13.095 -3.253 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.741 14.238 -2.435 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.459 12.486 -2.299 1.00 0.00 H new ATOM 200 N GLY A 17 11.243 12.379 -5.533 1.00 0.00 N ATOM 201 CA GLY A 17 10.431 12.247 -6.728 1.00 0.00 C ATOM 202 C GLY A 17 8.947 12.243 -6.423 1.00 0.00 C ATOM 203 O GLY A 17 8.513 12.793 -5.411 1.00 0.00 O ATOM 0 H GLY A 17 11.504 11.497 -5.093 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.657 13.068 -7.409 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.695 11.323 -7.243 1.00 0.00 H new ATOM 207 N ARG A 18 8.165 11.624 -7.302 1.00 0.00 N ATOM 208 CA ARG A 18 6.720 11.554 -7.123 1.00 0.00 C ATOM 209 C ARG A 18 6.364 10.713 -5.900 1.00 0.00 C ATOM 210 O ARG A 18 7.081 9.777 -5.546 1.00 0.00 O ATOM 211 CB ARG A 18 6.058 10.965 -8.370 1.00 0.00 C ATOM 212 CG ARG A 18 6.064 11.905 -9.564 1.00 0.00 C ATOM 213 CD ARG A 18 5.992 11.140 -10.876 1.00 0.00 C ATOM 214 NE ARG A 18 7.298 10.633 -11.287 1.00 0.00 N ATOM 215 CZ ARG A 18 8.188 11.354 -11.960 1.00 0.00 C ATOM 216 NH1 ARG A 18 7.912 12.607 -12.297 1.00 0.00 N ATOM 217 NH2 ARG A 18 9.355 10.823 -12.298 1.00 0.00 N ATOM 0 H ARG A 18 8.508 11.164 -8.145 1.00 0.00 H new ATOM 0 HA ARG A 18 6.349 12.567 -6.967 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.571 10.043 -8.642 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.028 10.699 -8.133 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.219 12.589 -9.494 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.969 12.513 -9.545 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.296 10.307 -10.772 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.595 11.792 -11.654 1.00 0.00 H new ATOM 0 HE ARG A 18 7.540 9.672 -11.044 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.015 13.019 -12.039 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.597 13.159 -12.814 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.570 9.860 -12.041 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.037 11.378 -12.815 1.00 0.00 H new ATOM 231 N VAL A 19 5.251 11.054 -5.258 1.00 0.00 N ATOM 232 CA VAL A 19 4.799 10.331 -4.075 1.00 0.00 C ATOM 233 C VAL A 19 3.459 9.649 -4.326 1.00 0.00 C ATOM 234 O VAL A 19 2.581 10.206 -4.986 1.00 0.00 O ATOM 235 CB VAL A 19 4.665 11.269 -2.861 1.00 0.00 C ATOM 236 CG1 VAL A 19 5.880 12.178 -2.752 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.385 12.085 -2.957 1.00 0.00 C ATOM 0 H VAL A 19 4.646 11.826 -5.537 1.00 0.00 H new ATOM 0 HA VAL A 19 5.554 9.575 -3.859 1.00 0.00 H new ATOM 0 HB VAL A 19 4.614 10.661 -1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.768 12.834 -1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 19 6.778 11.572 -2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.966 12.780 -3.656 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.307 12.742 -2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.403 12.685 -3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.527 11.414 -2.982 1.00 0.00 H new ATOM 247 N LEU A 20 3.308 8.440 -3.797 1.00 0.00 N ATOM 248 CA LEU A 20 2.074 7.680 -3.963 1.00 0.00 C ATOM 249 C LEU A 20 1.050 8.065 -2.900 1.00 0.00 C ATOM 250 O LEU A 20 1.044 7.511 -1.801 1.00 0.00 O ATOM 251 CB LEU A 20 2.362 6.180 -3.890 1.00 0.00 C ATOM 252 CG LEU A 20 2.924 5.542 -5.161 1.00 0.00 C ATOM 253 CD1 LEU A 20 3.558 4.196 -4.847 1.00 0.00 C ATOM 254 CD2 LEU A 20 1.831 5.388 -6.209 1.00 0.00 C ATOM 0 H LEU A 20 4.025 7.965 -3.249 1.00 0.00 H new ATOM 0 HA LEU A 20 1.660 7.917 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.067 6.005 -3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.438 5.665 -3.627 1.00 0.00 H new ATOM 0 HG LEU A 20 3.695 6.198 -5.564 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.952 3.757 -5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.369 4.334 -4.132 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.807 3.531 -4.420 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.249 4.932 -7.107 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.037 4.753 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.423 6.368 -6.456 1.00 0.00 H new ATOM 266 N GLU A 21 0.185 9.017 -3.236 1.00 0.00 N ATOM 267 CA GLU A 21 -0.844 9.474 -2.309 1.00 0.00 C ATOM 268 C GLU A 21 -1.983 8.463 -2.219 1.00 0.00 C ATOM 269 O GLU A 21 -2.675 8.202 -3.202 1.00 0.00 O ATOM 270 CB GLU A 21 -1.390 10.835 -2.750 1.00 0.00 C ATOM 271 CG GLU A 21 -1.319 11.898 -1.666 1.00 0.00 C ATOM 272 CD GLU A 21 -2.652 12.117 -0.977 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.484 12.874 -1.519 1.00 0.00 O ATOM 274 OE2 GLU A 21 -2.863 11.531 0.106 1.00 0.00 O ATOM 0 H GLU A 21 0.176 9.486 -4.142 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.391 9.574 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.830 11.177 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.427 10.717 -3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.574 11.607 -0.925 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.982 12.837 -2.105 1.00 0.00 H new ATOM 281 N ALA A 22 -2.170 7.896 -1.031 1.00 0.00 N ATOM 282 CA ALA A 22 -3.224 6.914 -0.810 1.00 0.00 C ATOM 283 C ALA A 22 -4.101 7.308 0.373 1.00 0.00 C ATOM 284 O ALA A 22 -3.733 7.097 1.528 1.00 0.00 O ATOM 285 CB ALA A 22 -2.623 5.534 -0.589 1.00 0.00 C ATOM 0 H ALA A 22 -1.605 8.100 -0.207 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.852 6.885 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.422 4.811 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.045 5.244 -1.467 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.970 5.557 0.284 1.00 0.00 H new ATOM 291 N GLY A 23 -5.264 7.881 0.078 1.00 0.00 N ATOM 292 CA GLY A 23 -6.175 8.296 1.129 1.00 0.00 C ATOM 293 C GLY A 23 -5.756 9.600 1.779 1.00 0.00 C ATOM 294 O GLY A 23 -6.282 10.662 1.448 1.00 0.00 O ATOM 0 H GLY A 23 -5.592 8.065 -0.870 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.177 8.406 0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.228 7.516 1.888 1.00 0.00 H new ATOM 298 N GLU A 24 -4.808 9.519 2.707 1.00 0.00 N ATOM 299 CA GLU A 24 -4.322 10.703 3.406 1.00 0.00 C ATOM 300 C GLU A 24 -2.853 10.543 3.789 1.00 0.00 C ATOM 301 O GLU A 24 -2.381 11.148 4.752 1.00 0.00 O ATOM 302 CB GLU A 24 -5.161 10.964 4.659 1.00 0.00 C ATOM 303 CG GLU A 24 -6.482 11.659 4.372 1.00 0.00 C ATOM 304 CD GLU A 24 -7.029 12.392 5.581 1.00 0.00 C ATOM 305 OE1 GLU A 24 -6.236 13.048 6.288 1.00 0.00 O ATOM 306 OE2 GLU A 24 -8.253 12.309 5.821 1.00 0.00 O ATOM 0 H GLU A 24 -4.362 8.647 2.992 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.414 11.555 2.732 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.360 10.015 5.157 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.582 11.574 5.353 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.346 12.366 3.554 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.212 10.921 4.038 1.00 0.00 H new ATOM 313 N LYS A 25 -2.135 9.724 3.029 1.00 0.00 N ATOM 314 CA LYS A 25 -0.720 9.484 3.286 1.00 0.00 C ATOM 315 C LYS A 25 0.043 9.279 1.981 1.00 0.00 C ATOM 316 O LYS A 25 -0.540 8.912 0.960 1.00 0.00 O ATOM 317 CB LYS A 25 -0.545 8.260 4.188 1.00 0.00 C ATOM 318 CG LYS A 25 -1.130 8.441 5.578 1.00 0.00 C ATOM 319 CD LYS A 25 -0.174 7.953 6.653 1.00 0.00 C ATOM 320 CE LYS A 25 -0.922 7.396 7.854 1.00 0.00 C ATOM 321 NZ LYS A 25 -1.372 5.994 7.627 1.00 0.00 N ATOM 0 H LYS A 25 -2.510 9.214 2.229 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.314 10.361 3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.016 7.399 3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.517 8.033 4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.358 9.494 5.743 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.071 7.896 5.652 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.477 7.183 6.240 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.467 8.775 6.972 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.277 7.433 8.732 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.787 8.025 8.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.878 5.651 8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.008 5.962 6.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.545 5.389 7.449 1.00 0.00 H new ATOM 335 N HIS A 26 1.350 9.518 2.021 1.00 0.00 N ATOM 336 CA HIS A 26 2.193 9.358 0.842 1.00 0.00 C ATOM 337 C HIS A 26 3.342 8.394 1.123 1.00 0.00 C ATOM 338 O HIS A 26 3.781 8.251 2.264 1.00 0.00 O ATOM 339 CB HIS A 26 2.745 10.712 0.396 1.00 0.00 C ATOM 340 CG HIS A 26 3.219 11.568 1.529 1.00 0.00 C ATOM 341 ND1 HIS A 26 2.430 11.886 2.614 1.00 0.00 N ATOM 342 CD2 HIS A 26 4.412 12.172 1.744 1.00 0.00 C ATOM 343 CE1 HIS A 26 3.115 12.650 3.446 1.00 0.00 C ATOM 344 NE2 HIS A 26 4.321 12.838 2.941 1.00 0.00 N ATOM 0 H HIS A 26 1.848 9.823 2.857 1.00 0.00 H new ATOM 0 HA HIS A 26 1.581 8.943 0.041 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.572 10.548 -0.295 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.971 11.247 -0.154 1.00 0.00 H new ATOM 0 HD2 HIS A 26 5.274 12.136 1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.751 13.052 4.380 1.00 0.00 H new ATOM 0 HE2 HIS A 26 5.064 13.389 3.371 1.00 0.00 H new ATOM 352 N TYR A 27 3.825 7.736 0.075 1.00 0.00 N ATOM 353 CA TYR A 27 4.921 6.783 0.209 1.00 0.00 C ATOM 354 C TYR A 27 5.824 6.815 -1.021 1.00 0.00 C ATOM 355 O TYR A 27 5.537 7.507 -1.998 1.00 0.00 O ATOM 356 CB TYR A 27 4.374 5.370 0.417 1.00 0.00 C ATOM 357 CG TYR A 27 3.245 5.300 1.421 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.501 5.092 2.771 1.00 0.00 C ATOM 359 CD2 TYR A 27 1.922 5.440 1.019 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.473 5.027 3.691 1.00 0.00 C ATOM 361 CE2 TYR A 27 0.888 5.378 1.933 1.00 0.00 C ATOM 362 CZ TYR A 27 1.168 5.171 3.268 1.00 0.00 C ATOM 363 OH TYR A 27 0.141 5.106 4.181 1.00 0.00 O ATOM 0 H TYR A 27 3.475 7.845 -0.877 1.00 0.00 H new ATOM 0 HA TYR A 27 5.512 7.068 1.079 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.024 4.981 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.184 4.721 0.748 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.521 4.979 3.106 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.699 5.600 -0.025 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.690 4.864 4.736 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.134 5.491 1.604 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.715 5.228 3.720 1.00 0.00 H new ATOM 373 N HIS A 28 6.916 6.059 -0.964 1.00 0.00 N ATOM 374 CA HIS A 28 7.862 5.999 -2.073 1.00 0.00 C ATOM 375 C HIS A 28 7.288 5.190 -3.233 1.00 0.00 C ATOM 376 O HIS A 28 6.359 4.398 -3.069 1.00 0.00 O ATOM 377 CB HIS A 28 9.183 5.383 -1.611 1.00 0.00 C ATOM 378 CG HIS A 28 10.174 6.393 -1.120 1.00 0.00 C ATOM 379 ND1 HIS A 28 10.874 6.249 0.060 1.00 0.00 N ATOM 380 CD2 HIS A 28 10.584 7.566 -1.657 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.669 7.290 0.228 1.00 0.00 C ATOM 382 NE2 HIS A 28 11.512 8.104 -0.801 1.00 0.00 N ATOM 0 H HIS A 28 7.168 5.480 -0.163 1.00 0.00 H new ATOM 0 HA HIS A 28 8.045 7.017 -2.418 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.982 4.666 -0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.624 4.826 -2.438 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.244 7.998 -2.586 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.334 7.449 1.064 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.001 8.989 -0.937 1.00 0.00 H new ATOM 390 N PRO A 29 7.852 5.392 -4.432 1.00 0.00 N ATOM 391 CA PRO A 29 7.413 4.691 -5.642 1.00 0.00 C ATOM 392 C PRO A 29 7.770 3.209 -5.615 1.00 0.00 C ATOM 393 O PRO A 29 7.339 2.441 -6.476 1.00 0.00 O ATOM 394 CB PRO A 29 8.175 5.404 -6.762 1.00 0.00 C ATOM 395 CG PRO A 29 9.385 5.965 -6.099 1.00 0.00 C ATOM 396 CD PRO A 29 8.964 6.321 -4.700 1.00 0.00 C ATOM 0 HA PRO A 29 6.330 4.720 -5.759 1.00 0.00 H new ATOM 0 HB2 PRO A 29 8.446 4.712 -7.560 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.570 6.191 -7.214 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.197 5.238 -6.089 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.750 6.843 -6.632 1.00 0.00 H new ATOM 0 HD2 PRO A 29 9.779 6.188 -3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 29 8.645 7.361 -4.629 1.00 0.00 H new ATOM 404 N SER A 30 8.559 2.813 -4.622 1.00 0.00 N ATOM 405 CA SER A 30 8.977 1.422 -4.485 1.00 0.00 C ATOM 406 C SER A 30 8.482 0.834 -3.167 1.00 0.00 C ATOM 407 O SER A 30 8.151 -0.349 -3.088 1.00 0.00 O ATOM 408 CB SER A 30 10.501 1.315 -4.565 1.00 0.00 C ATOM 409 OG SER A 30 10.907 -0.023 -4.795 1.00 0.00 O ATOM 0 H SER A 30 8.922 3.435 -3.900 1.00 0.00 H new ATOM 0 HA SER A 30 8.537 0.853 -5.304 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.872 1.954 -5.367 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.943 1.678 -3.637 1.00 0.00 H new ATOM 0 HG SER A 30 11.885 -0.064 -4.844 1.00 0.00 H new ATOM 415 N CYS A 31 8.435 1.669 -2.135 1.00 0.00 N ATOM 416 CA CYS A 31 7.983 1.234 -0.819 1.00 0.00 C ATOM 417 C CYS A 31 6.530 0.767 -0.870 1.00 0.00 C ATOM 418 O CYS A 31 6.195 -0.308 -0.375 1.00 0.00 O ATOM 419 CB CYS A 31 8.129 2.370 0.195 1.00 0.00 C ATOM 420 SG CYS A 31 9.853 2.733 0.660 1.00 0.00 S ATOM 0 H CYS A 31 8.705 2.651 -2.185 1.00 0.00 H new ATOM 0 HA CYS A 31 8.606 0.395 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.678 3.272 -0.218 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.567 2.115 1.094 1.00 0.00 H new ATOM 0 HG CYS A 31 9.869 3.622 1.609 1.00 0.00 H new ATOM 425 N ALA A 32 5.673 1.585 -1.473 1.00 0.00 N ATOM 426 CA ALA A 32 4.258 1.256 -1.592 1.00 0.00 C ATOM 427 C ALA A 32 4.003 0.353 -2.794 1.00 0.00 C ATOM 428 O ALA A 32 3.889 0.826 -3.926 1.00 0.00 O ATOM 429 CB ALA A 32 3.428 2.526 -1.697 1.00 0.00 C ATOM 0 H ALA A 32 5.934 2.480 -1.886 1.00 0.00 H new ATOM 0 HA ALA A 32 3.960 0.714 -0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.373 2.265 -1.785 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.578 3.134 -0.805 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.737 3.091 -2.577 1.00 0.00 H new ATOM 435 N LEU A 33 3.916 -0.948 -2.543 1.00 0.00 N ATOM 436 CA LEU A 33 3.674 -1.918 -3.605 1.00 0.00 C ATOM 437 C LEU A 33 2.387 -2.696 -3.351 1.00 0.00 C ATOM 438 O LEU A 33 1.994 -2.908 -2.204 1.00 0.00 O ATOM 439 CB LEU A 33 4.854 -2.885 -3.717 1.00 0.00 C ATOM 440 CG LEU A 33 6.245 -2.249 -3.737 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.322 -3.316 -3.628 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.435 -1.423 -5.001 1.00 0.00 C ATOM 0 H LEU A 33 4.009 -1.356 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 33 3.567 -1.373 -4.543 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.807 -3.582 -2.880 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.732 -3.472 -4.627 1.00 0.00 H new ATOM 0 HG LEU A 33 6.333 -1.586 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.304 -2.844 -3.644 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.198 -3.864 -2.694 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.237 -4.006 -4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.430 -0.978 -4.999 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.327 -2.065 -5.875 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.684 -0.633 -5.036 1.00 0.00 H new ATOM 454 N CYS A 34 1.737 -3.122 -4.428 1.00 0.00 N ATOM 455 CA CYS A 34 0.495 -3.878 -4.323 1.00 0.00 C ATOM 456 C CYS A 34 0.687 -5.123 -3.462 1.00 0.00 C ATOM 457 O CYS A 34 1.461 -6.016 -3.807 1.00 0.00 O ATOM 458 CB CYS A 34 -0.003 -4.278 -5.714 1.00 0.00 C ATOM 459 SG CYS A 34 -1.406 -5.440 -5.696 1.00 0.00 S ATOM 0 H CYS A 34 2.050 -2.956 -5.385 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.250 -3.240 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.297 -3.379 -6.255 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.821 -4.728 -6.268 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.255 -5.110 -6.624 1.00 0.00 H new ATOM 464 N VAL A 35 -0.023 -5.176 -2.340 1.00 0.00 N ATOM 465 CA VAL A 35 0.068 -6.311 -1.430 1.00 0.00 C ATOM 466 C VAL A 35 -0.257 -7.617 -2.146 1.00 0.00 C ATOM 467 O VAL A 35 0.279 -8.672 -1.809 1.00 0.00 O ATOM 468 CB VAL A 35 -0.882 -6.146 -0.229 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.604 -4.839 0.497 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.332 -6.213 -0.685 1.00 0.00 C ATOM 0 H VAL A 35 -0.668 -4.445 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 35 1.096 -6.345 -1.068 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.705 -6.965 0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.285 -4.740 1.342 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.425 -4.835 0.857 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.752 -4.004 -0.188 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.990 -6.095 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.525 -5.415 -1.402 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.521 -7.178 -1.156 1.00 0.00 H new ATOM 480 N ARG A 36 -1.139 -7.538 -3.137 1.00 0.00 N ATOM 481 CA ARG A 36 -1.537 -8.714 -3.901 1.00 0.00 C ATOM 482 C ARG A 36 -0.363 -9.261 -4.708 1.00 0.00 C ATOM 483 O ARG A 36 0.186 -10.316 -4.389 1.00 0.00 O ATOM 484 CB ARG A 36 -2.698 -8.372 -4.837 1.00 0.00 C ATOM 485 CG ARG A 36 -3.433 -9.592 -5.367 1.00 0.00 C ATOM 486 CD ARG A 36 -4.861 -9.651 -4.847 1.00 0.00 C ATOM 487 NE ARG A 36 -5.467 -10.963 -5.059 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.247 -12.010 -4.272 1.00 0.00 C ATOM 489 NH1 ARG A 36 -4.440 -11.899 -3.226 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.835 -13.171 -4.530 1.00 0.00 N ATOM 0 H ARG A 36 -1.591 -6.672 -3.430 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.861 -9.481 -3.197 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.405 -7.734 -4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.317 -7.794 -5.679 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.442 -9.568 -6.457 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.900 -10.496 -5.073 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.869 -9.416 -3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.460 -8.890 -5.346 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.094 -11.082 -5.855 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.986 -11.008 -3.024 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.273 -12.705 -2.623 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.457 -13.260 -5.334 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.665 -13.974 -3.925 1.00 0.00 H new ATOM 504 N CYS A 37 0.016 -8.537 -5.756 1.00 0.00 N ATOM 505 CA CYS A 37 1.124 -8.949 -6.610 1.00 0.00 C ATOM 506 C CYS A 37 2.413 -8.238 -6.209 1.00 0.00 C ATOM 507 O CYS A 37 3.464 -8.864 -6.076 1.00 0.00 O ATOM 508 CB CYS A 37 0.801 -8.655 -8.076 1.00 0.00 C ATOM 509 SG CYS A 37 0.630 -6.883 -8.460 1.00 0.00 S ATOM 0 H CYS A 37 -0.428 -7.662 -6.034 1.00 0.00 H new ATOM 0 HA CYS A 37 1.268 -10.022 -6.485 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.588 -9.077 -8.702 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.125 -9.164 -8.342 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.040 -6.296 -7.513 1.00 0.00 H new ATOM 514 N GLY A 38 2.324 -6.925 -6.019 1.00 0.00 N ATOM 515 CA GLY A 38 3.490 -6.150 -5.635 1.00 0.00 C ATOM 516 C GLY A 38 4.181 -5.515 -6.825 1.00 0.00 C ATOM 517 O GLY A 38 5.409 -5.450 -6.875 1.00 0.00 O ATOM 0 H GLY A 38 1.466 -6.384 -6.124 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.190 -5.371 -4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.195 -6.795 -5.111 1.00 0.00 H new ATOM 521 N GLN A 39 3.391 -5.049 -7.787 1.00 0.00 N ATOM 522 CA GLN A 39 3.936 -4.418 -8.984 1.00 0.00 C ATOM 523 C GLN A 39 3.925 -2.899 -8.852 1.00 0.00 C ATOM 524 O GLN A 39 2.877 -2.293 -8.634 1.00 0.00 O ATOM 525 CB GLN A 39 3.137 -4.841 -10.217 1.00 0.00 C ATOM 526 CG GLN A 39 3.415 -6.267 -10.664 1.00 0.00 C ATOM 527 CD GLN A 39 4.117 -6.332 -12.006 1.00 0.00 C ATOM 528 OE1 GLN A 39 3.486 -6.210 -13.056 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.430 -6.525 -11.979 1.00 0.00 N ATOM 0 H GLN A 39 2.372 -5.096 -7.761 1.00 0.00 H new ATOM 0 HA GLN A 39 4.969 -4.746 -9.099 1.00 0.00 H new ATOM 0 HB2 GLN A 39 2.073 -4.737 -10.003 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.365 -4.161 -11.038 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.028 -6.766 -9.913 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.475 -6.815 -10.723 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.913 -6.621 -11.086 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.956 -6.577 -12.851 1.00 0.00 H new ATOM 538 N MET A 40 5.099 -2.290 -8.985 1.00 0.00 N ATOM 539 CA MET A 40 5.223 -0.841 -8.882 1.00 0.00 C ATOM 540 C MET A 40 4.147 -0.142 -9.707 1.00 0.00 C ATOM 541 O MET A 40 3.679 -0.674 -10.714 1.00 0.00 O ATOM 542 CB MET A 40 6.610 -0.392 -9.347 1.00 0.00 C ATOM 543 CG MET A 40 7.707 -0.652 -8.328 1.00 0.00 C ATOM 544 SD MET A 40 8.461 -2.279 -8.518 1.00 0.00 S ATOM 545 CE MET A 40 9.099 -2.552 -6.867 1.00 0.00 C ATOM 0 H MET A 40 5.977 -2.777 -9.164 1.00 0.00 H new ATOM 0 HA MET A 40 5.090 -0.564 -7.836 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.858 -0.908 -10.275 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.581 0.674 -9.573 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.476 0.114 -8.425 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.293 -0.563 -7.324 1.00 0.00 H new ATOM 0 HE1 MET A 40 10.064 -3.055 -6.928 1.00 0.00 H new ATOM 0 HE2 MET A 40 9.221 -1.594 -6.361 1.00 0.00 H new ATOM 0 HE3 MET A 40 8.401 -3.173 -6.305 1.00 0.00 H new ATOM 555 N PHE A 41 3.757 1.052 -9.273 1.00 0.00 N ATOM 556 CA PHE A 41 2.735 1.823 -9.970 1.00 0.00 C ATOM 557 C PHE A 41 3.356 2.996 -10.722 1.00 0.00 C ATOM 558 O PHE A 41 4.512 2.936 -11.141 1.00 0.00 O ATOM 559 CB PHE A 41 1.687 2.334 -8.980 1.00 0.00 C ATOM 560 CG PHE A 41 1.221 1.289 -8.007 1.00 0.00 C ATOM 561 CD1 PHE A 41 1.951 1.014 -6.862 1.00 0.00 C ATOM 562 CD2 PHE A 41 0.052 0.581 -8.237 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.525 0.054 -5.965 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.379 -0.380 -7.343 1.00 0.00 C ATOM 565 CZ PHE A 41 0.358 -0.645 -6.206 1.00 0.00 C ATOM 0 H PHE A 41 4.134 1.507 -8.441 1.00 0.00 H new ATOM 0 HA PHE A 41 2.251 1.167 -10.693 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.103 3.175 -8.426 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.828 2.711 -9.535 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.864 1.557 -6.668 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.529 0.783 -9.125 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.104 -0.150 -5.076 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.292 -0.924 -7.534 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.023 -1.397 -5.507 1.00 0.00 H new ATOM 575 N ALA A 42 2.579 4.061 -10.890 1.00 0.00 N ATOM 576 CA ALA A 42 3.053 5.249 -11.590 1.00 0.00 C ATOM 577 C ALA A 42 2.076 6.408 -11.427 1.00 0.00 C ATOM 578 O ALA A 42 1.011 6.254 -10.831 1.00 0.00 O ATOM 579 CB ALA A 42 3.269 4.942 -13.064 1.00 0.00 C ATOM 0 H ALA A 42 1.619 4.126 -10.551 1.00 0.00 H new ATOM 0 HA ALA A 42 4.005 5.545 -11.149 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.623 5.838 -13.574 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.011 4.150 -13.166 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.329 4.618 -13.510 1.00 0.00 H new ATOM 585 N GLU A 43 2.446 7.568 -11.961 1.00 0.00 N ATOM 586 CA GLU A 43 1.602 8.754 -11.872 1.00 0.00 C ATOM 587 C GLU A 43 0.320 8.570 -12.680 1.00 0.00 C ATOM 588 O GLU A 43 0.363 8.327 -13.885 1.00 0.00 O ATOM 589 CB GLU A 43 2.360 9.986 -12.370 1.00 0.00 C ATOM 590 CG GLU A 43 2.446 10.077 -13.884 1.00 0.00 C ATOM 591 CD GLU A 43 3.271 11.260 -14.352 1.00 0.00 C ATOM 592 OE1 GLU A 43 2.834 12.409 -14.137 1.00 0.00 O ATOM 593 OE2 GLU A 43 4.354 11.036 -14.932 1.00 0.00 O ATOM 0 H GLU A 43 3.324 7.712 -12.460 1.00 0.00 H new ATOM 0 HA GLU A 43 1.334 8.901 -10.826 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.871 10.882 -11.988 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.369 9.973 -11.957 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.882 9.158 -14.275 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.440 10.154 -14.297 1.00 0.00 H new ATOM 600 N GLY A 44 -0.820 8.689 -12.006 1.00 0.00 N ATOM 601 CA GLY A 44 -2.097 8.533 -12.677 1.00 0.00 C ATOM 602 C GLY A 44 -2.704 7.161 -12.456 1.00 0.00 C ATOM 603 O GLY A 44 -3.925 7.015 -12.417 1.00 0.00 O ATOM 0 H GLY A 44 -0.882 8.891 -11.008 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -2.788 9.295 -12.317 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.965 8.701 -13.746 1.00 0.00 H new ATOM 607 N GLU A 45 -1.849 6.154 -12.313 1.00 0.00 N ATOM 608 CA GLU A 45 -2.309 4.787 -12.098 1.00 0.00 C ATOM 609 C GLU A 45 -3.462 4.752 -11.098 1.00 0.00 C ATOM 610 O GLU A 45 -3.452 5.471 -10.100 1.00 0.00 O ATOM 611 CB GLU A 45 -1.159 3.910 -11.598 1.00 0.00 C ATOM 612 CG GLU A 45 -0.229 3.438 -12.703 1.00 0.00 C ATOM 613 CD GLU A 45 -0.975 3.030 -13.958 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.036 2.383 -13.834 1.00 0.00 O ATOM 615 OE2 GLU A 45 -0.498 3.358 -15.065 1.00 0.00 O ATOM 0 H GLU A 45 -0.835 6.259 -12.342 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.665 4.397 -13.051 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.581 4.468 -10.862 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.572 3.041 -11.086 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.474 4.234 -12.946 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.358 2.593 -12.343 1.00 0.00 H new ATOM 622 N GLU A 46 -4.452 3.910 -11.374 1.00 0.00 N ATOM 623 CA GLU A 46 -5.612 3.782 -10.500 1.00 0.00 C ATOM 624 C GLU A 46 -5.551 2.484 -9.700 1.00 0.00 C ATOM 625 O GLU A 46 -5.252 1.422 -10.244 1.00 0.00 O ATOM 626 CB GLU A 46 -6.904 3.829 -11.319 1.00 0.00 C ATOM 627 CG GLU A 46 -7.165 5.178 -11.968 1.00 0.00 C ATOM 628 CD GLU A 46 -6.376 5.372 -13.248 1.00 0.00 C ATOM 629 OE1 GLU A 46 -6.093 4.364 -13.930 1.00 0.00 O ATOM 630 OE2 GLU A 46 -6.041 6.532 -13.568 1.00 0.00 O ATOM 0 H GLU A 46 -4.474 3.306 -12.196 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.602 4.619 -9.802 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -6.860 3.065 -12.095 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.744 3.578 -10.671 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.229 5.273 -12.184 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.910 5.971 -11.265 1.00 0.00 H new ATOM 637 N MET A 47 -5.835 2.580 -8.406 1.00 0.00 N ATOM 638 CA MET A 47 -5.813 1.413 -7.531 1.00 0.00 C ATOM 639 C MET A 47 -6.732 1.616 -6.330 1.00 0.00 C ATOM 640 O MET A 47 -6.795 2.706 -5.762 1.00 0.00 O ATOM 641 CB MET A 47 -4.386 1.134 -7.054 1.00 0.00 C ATOM 642 CG MET A 47 -3.791 2.261 -6.225 1.00 0.00 C ATOM 643 SD MET A 47 -3.504 3.757 -7.191 1.00 0.00 S ATOM 644 CE MET A 47 -1.714 3.799 -7.226 1.00 0.00 C ATOM 0 H MET A 47 -6.083 3.453 -7.940 1.00 0.00 H new ATOM 0 HA MET A 47 -6.173 0.556 -8.101 1.00 0.00 H new ATOM 0 HB2 MET A 47 -4.382 0.218 -6.463 1.00 0.00 H new ATOM 0 HB3 MET A 47 -3.750 0.957 -7.921 1.00 0.00 H new ATOM 0 HG2 MET A 47 -4.462 2.491 -5.397 1.00 0.00 H new ATOM 0 HG3 MET A 47 -2.849 1.928 -5.789 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.379 4.796 -7.513 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.325 3.556 -6.237 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.347 3.071 -7.949 1.00 0.00 H new ATOM 654 N TYR A 48 -7.443 0.560 -5.951 1.00 0.00 N ATOM 655 CA TYR A 48 -8.361 0.624 -4.820 1.00 0.00 C ATOM 656 C TYR A 48 -7.602 0.558 -3.498 1.00 0.00 C ATOM 657 O TYR A 48 -6.866 -0.395 -3.237 1.00 0.00 O ATOM 658 CB TYR A 48 -9.377 -0.518 -4.895 1.00 0.00 C ATOM 659 CG TYR A 48 -10.184 -0.526 -6.174 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.146 0.446 -6.418 1.00 0.00 C ATOM 661 CD2 TYR A 48 -9.984 -1.506 -7.138 1.00 0.00 C ATOM 662 CE1 TYR A 48 -11.886 0.442 -7.584 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.719 -1.517 -8.308 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.669 -0.542 -8.526 1.00 0.00 C ATOM 665 OH TYR A 48 -12.403 -0.549 -9.690 1.00 0.00 O ATOM 0 H TYR A 48 -7.401 -0.350 -6.410 1.00 0.00 H new ATOM 0 HA TYR A 48 -8.890 1.576 -4.868 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -8.851 -1.468 -4.801 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.057 -0.445 -4.046 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.318 1.218 -5.683 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.242 -2.272 -6.970 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -12.630 1.205 -7.757 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.550 -2.285 -9.048 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.127 -1.307 -10.246 1.00 0.00 H new ATOM 675 N LEU A 49 -7.787 1.577 -2.666 1.00 0.00 N ATOM 676 CA LEU A 49 -7.122 1.636 -1.369 1.00 0.00 C ATOM 677 C LEU A 49 -8.011 1.055 -0.274 1.00 0.00 C ATOM 678 O LEU A 49 -9.206 1.340 -0.217 1.00 0.00 O ATOM 679 CB LEU A 49 -6.752 3.081 -1.029 1.00 0.00 C ATOM 680 CG LEU A 49 -5.283 3.460 -1.221 1.00 0.00 C ATOM 681 CD1 LEU A 49 -4.403 2.702 -0.240 1.00 0.00 C ATOM 682 CD2 LEU A 49 -4.845 3.190 -2.653 1.00 0.00 C ATOM 0 H LEU A 49 -8.392 2.373 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.212 1.039 -1.427 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.361 3.745 -1.642 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.022 3.269 0.010 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.175 4.527 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.361 2.985 -0.392 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.700 2.947 0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -4.515 1.630 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.797 3.466 -2.771 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.969 2.131 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.455 3.780 -3.337 1.00 0.00 H new ATOM 694 N GLN A 50 -7.417 0.243 0.595 1.00 0.00 N ATOM 695 CA GLN A 50 -8.155 -0.375 1.690 1.00 0.00 C ATOM 696 C GLN A 50 -7.300 -0.448 2.950 1.00 0.00 C ATOM 697 O GLN A 50 -6.227 -1.049 2.951 1.00 0.00 O ATOM 698 CB GLN A 50 -8.618 -1.778 1.292 1.00 0.00 C ATOM 699 CG GLN A 50 -9.865 -2.239 2.029 1.00 0.00 C ATOM 700 CD GLN A 50 -9.813 -3.707 2.402 1.00 0.00 C ATOM 701 OE1 GLN A 50 -9.122 -4.096 3.345 1.00 0.00 O ATOM 702 NE2 GLN A 50 -10.545 -4.533 1.664 1.00 0.00 N ATOM 0 H GLN A 50 -6.427 -0.002 0.562 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.028 0.243 1.901 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.812 -1.797 0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -7.811 -2.486 1.482 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.990 -1.643 2.933 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.740 -2.058 1.404 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.103 -4.168 0.892 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -10.549 -5.532 1.869 1.00 0.00 H new ATOM 711 N GLY A 51 -7.784 0.170 4.024 1.00 0.00 N ATOM 712 CA GLY A 51 -7.051 0.164 5.276 1.00 0.00 C ATOM 713 C GLY A 51 -5.601 0.570 5.102 1.00 0.00 C ATOM 714 O GLY A 51 -4.711 0.008 5.740 1.00 0.00 O ATOM 0 H GLY A 51 -8.670 0.674 4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -7.533 0.843 5.979 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.096 -0.833 5.715 1.00 0.00 H new ATOM 718 N SER A 52 -5.362 1.547 4.233 1.00 0.00 N ATOM 719 CA SER A 52 -4.009 2.024 3.972 1.00 0.00 C ATOM 720 C SER A 52 -3.323 1.161 2.917 1.00 0.00 C ATOM 721 O SER A 52 -2.461 1.634 2.176 1.00 0.00 O ATOM 722 CB SER A 52 -3.186 2.021 5.262 1.00 0.00 C ATOM 723 OG SER A 52 -2.112 2.942 5.184 1.00 0.00 O ATOM 0 H SER A 52 -6.088 2.024 3.698 1.00 0.00 H new ATOM 0 HA SER A 52 -4.077 3.044 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 52 -3.827 2.275 6.106 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.798 1.019 5.447 1.00 0.00 H new ATOM 0 HG SER A 52 -1.602 2.922 6.021 1.00 0.00 H new ATOM 729 N SER A 53 -3.713 -0.109 2.855 1.00 0.00 N ATOM 730 CA SER A 53 -3.134 -1.040 1.894 1.00 0.00 C ATOM 731 C SER A 53 -3.565 -0.692 0.473 1.00 0.00 C ATOM 732 O SER A 53 -4.722 -0.347 0.231 1.00 0.00 O ATOM 733 CB SER A 53 -3.549 -2.474 2.228 1.00 0.00 C ATOM 734 OG SER A 53 -3.434 -2.728 3.618 1.00 0.00 O ATOM 0 H SER A 53 -4.427 -0.516 3.459 1.00 0.00 H new ATOM 0 HA SER A 53 -2.049 -0.959 1.956 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.577 -2.642 1.908 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.924 -3.175 1.674 1.00 0.00 H new ATOM 0 HG SER A 53 -3.707 -3.650 3.806 1.00 0.00 H new ATOM 740 N ILE A 54 -2.627 -0.785 -0.463 1.00 0.00 N ATOM 741 CA ILE A 54 -2.909 -0.482 -1.860 1.00 0.00 C ATOM 742 C ILE A 54 -3.291 -1.741 -2.630 1.00 0.00 C ATOM 743 O ILE A 54 -2.594 -2.754 -2.568 1.00 0.00 O ATOM 744 CB ILE A 54 -1.700 0.180 -2.548 1.00 0.00 C ATOM 745 CG1 ILE A 54 -1.323 1.477 -1.828 1.00 0.00 C ATOM 746 CG2 ILE A 54 -2.007 0.451 -4.013 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.126 1.869 -2.010 1.00 0.00 C ATOM 0 H ILE A 54 -1.664 -1.068 -0.279 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.748 0.214 -1.868 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.852 -0.503 -2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.958 2.284 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.530 1.366 -0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.143 0.919 -4.485 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.232 -0.489 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.866 1.117 -4.087 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.322 2.797 -1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.768 1.080 -1.618 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.334 2.013 -3.070 1.00 0.00 H new ATOM 759 N TRP A 55 -4.400 -1.670 -3.357 1.00 0.00 N ATOM 760 CA TRP A 55 -4.874 -2.804 -4.142 1.00 0.00 C ATOM 761 C TRP A 55 -5.098 -2.405 -5.596 1.00 0.00 C ATOM 762 O TRP A 55 -5.729 -1.387 -5.880 1.00 0.00 O ATOM 763 CB TRP A 55 -6.170 -3.357 -3.546 1.00 0.00 C ATOM 764 CG TRP A 55 -6.049 -3.722 -2.098 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.262 -2.904 -1.026 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.686 -5.000 -1.564 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.053 -3.595 0.143 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.699 -4.884 -0.160 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.353 -6.232 -2.134 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.391 -5.952 0.678 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.047 -7.291 -1.301 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.069 -7.146 0.093 1.00 0.00 C ATOM 0 H TRP A 55 -4.988 -0.839 -3.419 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.109 -3.579 -4.112 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.960 -2.615 -3.662 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.475 -4.238 -4.111 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.552 -1.866 -1.088 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.146 -3.211 1.083 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.335 -6.354 -3.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.406 -5.842 1.752 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.786 -8.247 -1.731 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.827 -7.993 0.717 1.00 0.00 H new ATOM 783 N HIS A 56 -4.577 -3.213 -6.514 1.00 0.00 N ATOM 784 CA HIS A 56 -4.722 -2.943 -7.941 1.00 0.00 C ATOM 785 C HIS A 56 -6.177 -3.090 -8.376 1.00 0.00 C ATOM 786 O HIS A 56 -6.999 -3.694 -7.686 1.00 0.00 O ATOM 787 CB HIS A 56 -3.836 -3.889 -8.752 1.00 0.00 C ATOM 788 CG HIS A 56 -2.462 -3.351 -9.008 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.313 -4.071 -8.757 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.056 -2.155 -9.496 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.260 -3.341 -9.079 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.683 -2.174 -9.530 1.00 0.00 N ATOM 0 H HIS A 56 -4.051 -4.059 -6.296 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.408 -1.916 -8.126 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.753 -4.838 -8.223 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.319 -4.097 -9.707 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.281 -5.019 -8.382 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.693 -1.338 -9.802 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.772 -3.647 -8.989 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -0.087 -1.411 -9.851 1.00 0.00 H new ATOM 800 N PRO A 57 -6.504 -2.526 -9.548 1.00 0.00 N ATOM 801 CA PRO A 57 -7.860 -2.581 -10.102 1.00 0.00 C ATOM 802 C PRO A 57 -8.243 -3.985 -10.559 1.00 0.00 C ATOM 803 O PRO A 57 -9.410 -4.371 -10.496 1.00 0.00 O ATOM 804 CB PRO A 57 -7.793 -1.629 -11.299 1.00 0.00 C ATOM 805 CG PRO A 57 -6.358 -1.619 -11.696 1.00 0.00 C ATOM 806 CD PRO A 57 -5.575 -1.792 -10.424 1.00 0.00 C ATOM 0 HA PRO A 57 -8.613 -2.307 -9.363 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.427 -1.975 -12.115 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.136 -0.630 -11.030 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.142 -2.423 -12.399 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.097 -0.684 -12.191 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.655 -2.351 -10.592 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.291 -0.832 -9.993 1.00 0.00 H new ATOM 814 N ALA A 58 -7.254 -4.743 -11.018 1.00 0.00 N ATOM 815 CA ALA A 58 -7.487 -6.105 -11.483 1.00 0.00 C ATOM 816 C ALA A 58 -7.269 -7.113 -10.361 1.00 0.00 C ATOM 817 O ALA A 58 -7.955 -8.133 -10.286 1.00 0.00 O ATOM 818 CB ALA A 58 -6.582 -6.422 -12.664 1.00 0.00 C ATOM 0 H ALA A 58 -6.283 -4.437 -11.078 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.526 -6.179 -11.806 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.767 -7.442 -13.001 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.790 -5.728 -13.478 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.540 -6.323 -12.360 1.00 0.00 H new ATOM 824 N CYS A 59 -6.308 -6.823 -9.490 1.00 0.00 N ATOM 825 CA CYS A 59 -5.998 -7.705 -8.371 1.00 0.00 C ATOM 826 C CYS A 59 -7.158 -7.757 -7.381 1.00 0.00 C ATOM 827 O CYS A 59 -7.747 -8.814 -7.153 1.00 0.00 O ATOM 828 CB CYS A 59 -4.728 -7.234 -7.660 1.00 0.00 C ATOM 829 SG CYS A 59 -3.228 -7.310 -8.691 1.00 0.00 S ATOM 0 H CYS A 59 -5.730 -5.984 -9.538 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.835 -8.708 -8.766 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.873 -6.208 -7.323 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.575 -7.844 -6.770 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.239 -6.751 -8.059 1.00 0.00 H new ATOM 834 N ARG A 60 -7.481 -6.608 -6.796 1.00 0.00 N ATOM 835 CA ARG A 60 -8.570 -6.522 -5.830 1.00 0.00 C ATOM 836 C ARG A 60 -9.726 -7.434 -6.231 1.00 0.00 C ATOM 837 O ARG A 60 -10.217 -8.220 -5.422 1.00 0.00 O ATOM 838 CB ARG A 60 -9.063 -5.078 -5.712 1.00 0.00 C ATOM 839 CG ARG A 60 -9.591 -4.726 -4.331 1.00 0.00 C ATOM 840 CD ARG A 60 -11.045 -5.141 -4.168 1.00 0.00 C ATOM 841 NE ARG A 60 -11.734 -4.339 -3.161 1.00 0.00 N ATOM 842 CZ ARG A 60 -12.258 -3.144 -3.406 1.00 0.00 C ATOM 843 NH1 ARG A 60 -12.174 -2.615 -4.619 1.00 0.00 N ATOM 844 NH2 ARG A 60 -12.870 -2.475 -2.438 1.00 0.00 N ATOM 0 H ARG A 60 -7.004 -5.724 -6.974 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.190 -6.849 -4.862 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.245 -4.402 -5.962 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.851 -4.911 -6.446 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -8.984 -5.219 -3.572 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.497 -3.652 -4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.559 -5.042 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.092 -6.193 -3.888 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.817 -4.718 -2.218 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -11.706 -3.126 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -12.578 -1.697 -4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -12.939 -2.878 -1.504 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -13.272 -1.557 -2.628 1.00 0.00 H new ATOM 858 N GLN A 61 -10.154 -7.322 -7.484 1.00 0.00 N ATOM 859 CA GLN A 61 -11.253 -8.136 -7.991 1.00 0.00 C ATOM 860 C GLN A 61 -11.183 -9.553 -7.432 1.00 0.00 C ATOM 861 O GLN A 61 -12.190 -10.108 -6.994 1.00 0.00 O ATOM 862 CB GLN A 61 -11.222 -8.176 -9.520 1.00 0.00 C ATOM 863 CG GLN A 61 -11.739 -6.903 -10.172 1.00 0.00 C ATOM 864 CD GLN A 61 -12.937 -7.152 -11.067 1.00 0.00 C ATOM 865 OE1 GLN A 61 -14.038 -6.671 -10.798 1.00 0.00 O ATOM 866 NE2 GLN A 61 -12.728 -7.906 -12.140 1.00 0.00 N ATOM 0 H GLN A 61 -9.757 -6.676 -8.167 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.189 -7.682 -7.665 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.198 -8.354 -9.850 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -11.819 -9.020 -9.865 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -12.012 -6.187 -9.397 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.940 -6.449 -10.758 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -11.799 -8.284 -12.324 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -13.497 -8.107 -12.780 1.00 0.00 H new ATOM 875 N ALA A 62 -9.988 -10.133 -7.451 1.00 0.00 N ATOM 876 CA ALA A 62 -9.787 -11.485 -6.945 1.00 0.00 C ATOM 877 C ALA A 62 -9.717 -11.497 -5.422 1.00 0.00 C ATOM 878 O ALA A 62 -10.312 -12.355 -4.770 1.00 0.00 O ATOM 879 CB ALA A 62 -8.521 -12.088 -7.537 1.00 0.00 C ATOM 0 H ALA A 62 -9.144 -9.688 -7.811 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.641 -12.090 -7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.384 -13.098 -7.150 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.609 -12.124 -8.623 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.663 -11.474 -7.262 1.00 0.00 H new ATOM 885 N ALA A 63 -8.987 -10.538 -4.860 1.00 0.00 N ATOM 886 CA ALA A 63 -8.841 -10.438 -3.413 1.00 0.00 C ATOM 887 C ALA A 63 -9.978 -9.625 -2.802 1.00 0.00 C ATOM 888 O ALA A 63 -9.762 -8.826 -1.891 1.00 0.00 O ATOM 889 CB ALA A 63 -7.497 -9.818 -3.060 1.00 0.00 C ATOM 0 H ALA A 63 -8.488 -9.820 -5.385 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.885 -11.445 -2.997 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -7.401 -9.749 -1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -6.694 -10.440 -3.456 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -7.431 -8.820 -3.494 1.00 0.00 H new ATOM 895 N ARG A 64 -11.188 -9.834 -3.310 1.00 0.00 N ATOM 896 CA ARG A 64 -12.358 -9.120 -2.815 1.00 0.00 C ATOM 897 C ARG A 64 -12.925 -9.799 -1.572 1.00 0.00 C ATOM 898 O ARG A 64 -12.506 -10.898 -1.205 1.00 0.00 O ATOM 899 CB ARG A 64 -13.433 -9.043 -3.901 1.00 0.00 C ATOM 900 CG ARG A 64 -13.634 -7.644 -4.461 1.00 0.00 C ATOM 901 CD ARG A 64 -15.063 -7.164 -4.260 1.00 0.00 C ATOM 902 NE ARG A 64 -15.115 -5.785 -3.783 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.149 -5.274 -3.123 1.00 0.00 C ATOM 904 NH1 ARG A 64 -17.210 -6.025 -2.862 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.122 -4.009 -2.722 1.00 0.00 N ATOM 0 H ARG A 64 -11.383 -10.492 -4.064 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.048 -8.110 -2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.164 -9.716 -4.715 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.378 -9.400 -3.491 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -12.945 -6.954 -3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.393 -7.638 -5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.608 -7.243 -5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.567 -7.814 -3.545 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.314 -5.181 -3.966 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -17.234 -6.998 -3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -18.002 -5.630 -2.355 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.307 -3.428 -2.920 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -16.916 -3.618 -2.215 1.00 0.00 H new