USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 326 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 16 CYS SG : rot -37:sc= -1.59! USER MOD Set 1.2: A 34 CYS SG : rot -81:sc= 1.58! USER MOD Set 1.3: A 38 TYR OH : rot -118:sc= 0.0432 USER MOD Set 1.4: A 43 CYS SG : rot -96:sc= -2.44! USER MOD Set 2.1: A 8 CYS SG : rot -166:sc= 0.878 USER MOD Set 2.2: A 15 TYR OH : rot 72:sc= 0.3 USER MOD Set 2.3: A 21 CYS SG : rot 15:sc= -1.43 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.452 K(o=-0.45,f=-4.2!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 18 LYS NZ :NH3+ -107:sc= -2.02 (180deg=-4.47!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 79:sc= 0.788 USER MOD Single : A 31 SER OG : rot -14:sc= 0.809 USER MOD Single : A 32 CYS SG : rot 23:sc= 0.767 USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 0.467 12.650 -3.514 1.00 0.00 N ATOM 74 CA PHE A 5 -0.495 12.326 -2.421 1.00 0.00 C ATOM 75 C PHE A 5 0.262 11.971 -1.139 1.00 0.00 C ATOM 76 O PHE A 5 1.383 12.392 -0.931 1.00 0.00 O ATOM 77 CB PHE A 5 -1.285 11.121 -2.932 1.00 0.00 C ATOM 78 CG PHE A 5 -1.858 11.437 -4.293 1.00 0.00 C ATOM 79 CD1 PHE A 5 -2.990 12.254 -4.402 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.257 10.918 -5.446 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.523 12.550 -5.662 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.789 11.214 -6.707 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.922 12.030 -6.815 1.00 0.00 C ATOM 0 HA PHE A 5 -1.147 13.166 -2.181 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.637 10.247 -2.992 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.087 10.876 -2.236 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.452 12.656 -3.513 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.383 10.289 -5.363 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.397 13.179 -5.745 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.326 10.813 -7.596 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.332 12.258 -7.788 1.00 0.00 H new ATOM 93 N SER A 6 -0.340 11.198 -0.277 1.00 0.00 N ATOM 94 CA SER A 6 0.348 10.817 0.990 1.00 0.00 C ATOM 95 C SER A 6 0.564 9.302 1.040 1.00 0.00 C ATOM 96 O SER A 6 -0.367 8.528 0.933 1.00 0.00 O ATOM 97 CB SER A 6 -0.601 11.259 2.104 1.00 0.00 C ATOM 98 OG SER A 6 -0.633 12.679 2.158 1.00 0.00 O ATOM 0 H SER A 6 -1.278 10.814 -0.395 1.00 0.00 H new ATOM 0 HA SER A 6 1.330 11.281 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.602 10.868 1.921 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.271 10.855 3.061 1.00 0.00 H new ATOM 0 HG SER A 6 -1.242 12.966 2.870 1.00 0.00 H new ATOM 104 N ARG A 7 1.786 8.872 1.202 1.00 0.00 N ATOM 105 CA ARG A 7 2.058 7.408 1.258 1.00 0.00 C ATOM 106 C ARG A 7 1.731 6.861 2.650 1.00 0.00 C ATOM 107 O ARG A 7 2.385 7.180 3.623 1.00 0.00 O ATOM 108 CB ARG A 7 3.553 7.271 0.968 1.00 0.00 C ATOM 109 CG ARG A 7 3.751 6.740 -0.454 1.00 0.00 C ATOM 110 CD ARG A 7 4.397 7.825 -1.318 1.00 0.00 C ATOM 111 NE ARG A 7 5.862 7.597 -1.189 1.00 0.00 N ATOM 112 CZ ARG A 7 6.700 8.538 -1.525 1.00 0.00 C ATOM 113 NH1 ARG A 7 6.376 9.400 -2.450 1.00 0.00 N ATOM 114 NH2 ARG A 7 7.861 8.620 -0.935 1.00 0.00 N ATOM 0 H ARG A 7 2.606 9.471 1.298 1.00 0.00 H new ATOM 0 HA ARG A 7 1.451 6.849 0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.046 8.237 1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.013 6.594 1.688 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.381 5.851 -0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.792 6.444 -0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.075 7.747 -2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.121 8.821 -0.973 1.00 0.00 H new ATOM 0 HE ARG A 7 6.211 6.705 -0.838 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.468 9.337 -2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.031 10.136 -2.713 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.114 7.948 -0.211 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.516 9.356 -1.198 1.00 0.00 H new ATOM 128 N CYS A 8 0.719 6.043 2.753 1.00 0.00 N ATOM 129 CA CYS A 8 0.348 5.478 4.083 1.00 0.00 C ATOM 130 C CYS A 8 1.604 5.039 4.843 1.00 0.00 C ATOM 131 O CYS A 8 2.363 4.220 4.365 1.00 0.00 O ATOM 132 CB CYS A 8 -0.533 4.269 3.765 1.00 0.00 C ATOM 133 SG CYS A 8 -2.253 4.648 4.179 1.00 0.00 S ATOM 0 H CYS A 8 0.133 5.741 1.975 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.165 6.206 4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.450 4.013 2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.195 3.401 4.330 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.948 3.549 4.196 1.00 0.00 H new ATOM 138 N PRO A 9 1.779 5.602 6.010 1.00 0.00 N ATOM 139 CA PRO A 9 2.955 5.263 6.852 1.00 0.00 C ATOM 140 C PRO A 9 2.811 3.850 7.428 1.00 0.00 C ATOM 141 O PRO A 9 1.752 3.256 7.380 1.00 0.00 O ATOM 142 CB PRO A 9 2.915 6.311 7.960 1.00 0.00 C ATOM 143 CG PRO A 9 1.484 6.735 8.037 1.00 0.00 C ATOM 144 CD PRO A 9 0.911 6.596 6.651 1.00 0.00 C ATOM 0 HA PRO A 9 3.895 5.270 6.300 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.256 5.896 8.909 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.565 7.155 7.729 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.935 6.115 8.746 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.405 7.764 8.386 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.126 6.262 6.679 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.926 7.545 6.115 1.00 0.00 H new ATOM 152 N LYS A 10 3.867 3.309 7.973 1.00 0.00 N ATOM 153 CA LYS A 10 3.788 1.935 8.551 1.00 0.00 C ATOM 154 C LYS A 10 2.639 1.847 9.559 1.00 0.00 C ATOM 155 O LYS A 10 1.892 0.889 9.582 1.00 0.00 O ATOM 156 CB LYS A 10 5.129 1.720 9.251 1.00 0.00 C ATOM 157 CG LYS A 10 6.234 1.561 8.205 1.00 0.00 C ATOM 158 CD LYS A 10 6.346 0.089 7.803 1.00 0.00 C ATOM 159 CE LYS A 10 7.191 -0.660 8.839 1.00 0.00 C ATOM 160 NZ LYS A 10 6.673 -2.060 8.831 1.00 0.00 N ATOM 0 H LYS A 10 4.780 3.758 8.043 1.00 0.00 H new ATOM 0 HA LYS A 10 3.600 1.180 7.788 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.350 2.565 9.903 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.083 0.833 9.883 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.012 2.172 7.330 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.184 1.913 8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.354 -0.357 7.736 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.801 0.004 6.816 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.249 -0.631 8.579 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.093 -0.210 9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.206 -2.631 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.666 -2.059 9.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.786 -2.467 7.881 1.00 0.00 H new ATOM 174 N GLN A 11 2.493 2.840 10.393 1.00 0.00 N ATOM 175 CA GLN A 11 1.394 2.814 11.401 1.00 0.00 C ATOM 176 C GLN A 11 0.038 2.681 10.702 1.00 0.00 C ATOM 177 O GLN A 11 -0.882 2.081 11.219 1.00 0.00 O ATOM 178 CB GLN A 11 1.493 4.155 12.128 1.00 0.00 C ATOM 179 CG GLN A 11 2.110 3.943 13.511 1.00 0.00 C ATOM 180 CD GLN A 11 1.061 3.356 14.456 1.00 0.00 C ATOM 181 OE1 GLN A 11 0.231 2.569 14.046 1.00 0.00 O ATOM 182 NE2 GLN A 11 1.060 3.709 15.713 1.00 0.00 N ATOM 0 H GLN A 11 3.087 3.669 10.420 1.00 0.00 H new ATOM 0 HA GLN A 11 1.482 1.971 12.086 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.102 4.850 11.550 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.504 4.602 12.224 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.966 3.272 13.439 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.479 4.890 13.905 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.757 4.370 16.058 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.363 3.324 16.350 1.00 0.00 H new ATOM 191 N TYR A 12 -0.091 3.238 9.529 1.00 0.00 N ATOM 192 CA TYR A 12 -1.385 3.143 8.797 1.00 0.00 C ATOM 193 C TYR A 12 -1.389 1.907 7.894 1.00 0.00 C ATOM 194 O TYR A 12 -2.411 1.509 7.371 1.00 0.00 O ATOM 195 CB TYR A 12 -1.460 4.422 7.961 1.00 0.00 C ATOM 196 CG TYR A 12 -2.447 5.378 8.588 1.00 0.00 C ATOM 197 CD1 TYR A 12 -3.789 5.008 8.725 1.00 0.00 C ATOM 198 CD2 TYR A 12 -2.018 6.634 9.032 1.00 0.00 C ATOM 199 CE1 TYR A 12 -4.704 5.894 9.306 1.00 0.00 C ATOM 200 CE2 TYR A 12 -2.932 7.521 9.612 1.00 0.00 C ATOM 201 CZ TYR A 12 -4.275 7.151 9.749 1.00 0.00 C ATOM 202 OH TYR A 12 -5.177 8.025 10.322 1.00 0.00 O ATOM 0 H TYR A 12 0.644 3.755 9.046 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.237 3.047 9.470 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.476 4.887 7.900 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.765 4.185 6.942 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.119 4.039 8.382 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.982 6.919 8.927 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.740 5.608 9.412 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -2.601 8.491 9.954 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.716 8.852 10.575 1.00 0.00 H new ATOM 212 N LYS A 13 -0.251 1.298 7.709 1.00 0.00 N ATOM 213 CA LYS A 13 -0.184 0.087 6.841 1.00 0.00 C ATOM 214 C LYS A 13 -0.417 -1.178 7.671 1.00 0.00 C ATOM 215 O LYS A 13 0.282 -2.162 7.531 1.00 0.00 O ATOM 216 CB LYS A 13 1.233 0.092 6.262 1.00 0.00 C ATOM 217 CG LYS A 13 1.173 0.401 4.766 1.00 0.00 C ATOM 218 CD LYS A 13 2.464 1.101 4.335 1.00 0.00 C ATOM 219 CE LYS A 13 3.502 0.052 3.932 1.00 0.00 C ATOM 220 NZ LYS A 13 4.802 0.592 4.420 1.00 0.00 N ATOM 0 H LYS A 13 0.637 1.586 8.121 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.946 0.099 6.061 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.843 0.836 6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.707 -0.876 6.425 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.040 -0.520 4.199 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.313 1.035 4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.265 1.772 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.848 1.714 5.151 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.282 -0.915 4.383 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.516 -0.096 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.566 -0.072 4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.988 1.510 3.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.761 0.716 5.452 1.00 0.00 H new ATOM 234 N HIS A 14 -1.405 -1.173 8.525 1.00 0.00 N ATOM 235 CA HIS A 14 -1.669 -2.384 9.352 1.00 0.00 C ATOM 236 C HIS A 14 -2.565 -3.337 8.570 1.00 0.00 C ATOM 237 O HIS A 14 -2.651 -4.513 8.866 1.00 0.00 O ATOM 238 CB HIS A 14 -2.388 -1.870 10.599 1.00 0.00 C ATOM 239 CG HIS A 14 -1.378 -1.544 11.664 1.00 0.00 C ATOM 240 ND1 HIS A 14 -0.203 -0.865 11.384 1.00 0.00 N ATOM 241 CD2 HIS A 14 -1.353 -1.796 13.013 1.00 0.00 C ATOM 242 CE1 HIS A 14 0.475 -0.732 12.539 1.00 0.00 C ATOM 243 NE2 HIS A 14 -0.182 -1.282 13.565 1.00 0.00 N ATOM 0 H HIS A 14 -2.037 -0.388 8.685 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.759 -2.925 9.613 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.973 -0.983 10.355 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.087 -2.622 10.964 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.124 -2.314 13.563 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.433 -0.241 12.626 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.111 -1.318 14.541 1.00 0.00 H new ATOM 251 N TYR A 15 -3.208 -2.844 7.552 1.00 0.00 N ATOM 252 CA TYR A 15 -4.072 -3.723 6.723 1.00 0.00 C ATOM 253 C TYR A 15 -3.242 -4.311 5.578 1.00 0.00 C ATOM 254 O TYR A 15 -3.744 -5.036 4.742 1.00 0.00 O ATOM 255 CB TYR A 15 -5.183 -2.817 6.185 1.00 0.00 C ATOM 256 CG TYR A 15 -4.580 -1.582 5.560 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.801 -1.690 4.402 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.800 -0.326 6.139 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.243 -0.544 3.823 1.00 0.00 C ATOM 260 CE2 TYR A 15 -4.243 0.820 5.561 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.464 0.711 4.403 1.00 0.00 C ATOM 262 OH TYR A 15 -2.914 1.840 3.831 1.00 0.00 O ATOM 0 H TYR A 15 -3.172 -1.868 7.258 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.488 -4.558 7.288 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.778 -3.355 5.447 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.857 -2.534 6.993 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.630 -2.658 3.955 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.400 -0.242 7.033 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.642 -0.628 2.929 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.414 1.788 6.008 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.389 2.050 3.000 1.00 0.00 H new ATOM 272 N CYS A 16 -1.967 -4.004 5.536 1.00 0.00 N ATOM 273 CA CYS A 16 -1.105 -4.546 4.445 1.00 0.00 C ATOM 274 C CYS A 16 0.368 -4.498 4.864 1.00 0.00 C ATOM 275 O CYS A 16 1.018 -3.476 4.761 1.00 0.00 O ATOM 276 CB CYS A 16 -1.353 -3.629 3.247 1.00 0.00 C ATOM 277 SG CYS A 16 -2.725 -4.280 2.262 1.00 0.00 S ATOM 0 H CYS A 16 -1.490 -3.404 6.209 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.337 -5.586 4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.584 -2.620 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.453 -3.560 2.636 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.676 -5.579 2.255 1.00 0.00 H new ATOM 282 N ILE A 17 0.898 -5.593 5.337 1.00 0.00 N ATOM 283 CA ILE A 17 2.327 -5.607 5.766 1.00 0.00 C ATOM 284 C ILE A 17 3.244 -5.339 4.569 1.00 0.00 C ATOM 285 O ILE A 17 3.850 -4.290 4.463 1.00 0.00 O ATOM 286 CB ILE A 17 2.560 -7.012 6.320 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.896 -7.136 7.694 1.00 0.00 C ATOM 288 CG2 ILE A 17 4.062 -7.266 6.458 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.810 -8.611 8.088 1.00 0.00 C ATOM 0 H ILE A 17 0.404 -6.479 5.445 1.00 0.00 H new ATOM 0 HA ILE A 17 2.543 -4.837 6.506 1.00 0.00 H new ATOM 0 HB ILE A 17 2.128 -7.745 5.638 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.469 -6.583 8.438 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.899 -6.697 7.669 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.227 -8.268 6.853 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.537 -7.179 5.481 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.494 -6.532 7.138 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.337 -8.699 9.066 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.218 -9.151 7.349 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.813 -9.035 8.130 1.00 0.00 H new ATOM 301 N LYS A 18 3.353 -6.275 3.663 1.00 0.00 N ATOM 302 CA LYS A 18 4.233 -6.063 2.476 1.00 0.00 C ATOM 303 C LYS A 18 3.426 -5.463 1.321 1.00 0.00 C ATOM 304 O LYS A 18 3.260 -6.071 0.281 1.00 0.00 O ATOM 305 CB LYS A 18 4.749 -7.455 2.108 1.00 0.00 C ATOM 306 CG LYS A 18 3.584 -8.320 1.623 1.00 0.00 C ATOM 307 CD LYS A 18 3.887 -9.791 1.907 1.00 0.00 C ATOM 308 CE LYS A 18 5.241 -10.163 1.296 1.00 0.00 C ATOM 309 NZ LYS A 18 6.239 -9.924 2.378 1.00 0.00 N ATOM 0 H LYS A 18 2.872 -7.174 3.693 1.00 0.00 H new ATOM 0 HA LYS A 18 5.049 -5.371 2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.508 -7.379 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.225 -7.918 2.972 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.663 -8.024 2.126 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.426 -8.170 0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.900 -9.969 2.982 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.102 -10.422 1.489 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.254 -11.204 0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.458 -9.553 0.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.791 -9.070 2.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.745 -9.794 3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.879 -10.741 2.447 1.00 0.00 H new ATOM 323 N GLY A 19 2.925 -4.271 1.496 1.00 0.00 N ATOM 324 CA GLY A 19 2.130 -3.628 0.411 1.00 0.00 C ATOM 325 C GLY A 19 2.087 -2.117 0.641 1.00 0.00 C ATOM 326 O GLY A 19 2.200 -1.646 1.755 1.00 0.00 O ATOM 0 H GLY A 19 3.032 -3.714 2.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.575 -3.847 -0.560 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.118 -4.034 0.397 1.00 0.00 H new ATOM 330 N ARG A 20 1.925 -1.352 -0.405 1.00 0.00 N ATOM 331 CA ARG A 20 1.875 0.130 -0.241 1.00 0.00 C ATOM 332 C ARG A 20 0.485 0.654 -0.607 1.00 0.00 C ATOM 333 O ARG A 20 -0.135 0.195 -1.545 1.00 0.00 O ATOM 334 CB ARG A 20 2.930 0.671 -1.206 1.00 0.00 C ATOM 335 CG ARG A 20 4.325 0.368 -0.655 1.00 0.00 C ATOM 336 CD ARG A 20 5.317 0.238 -1.813 1.00 0.00 C ATOM 337 NE ARG A 20 6.520 -0.405 -1.216 1.00 0.00 N ATOM 338 CZ ARG A 20 7.052 -1.450 -1.788 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.120 -1.517 -3.090 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.516 -2.428 -1.060 1.00 0.00 N ATOM 0 H ARG A 20 1.825 -1.688 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 20 2.069 0.441 0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.808 0.215 -2.189 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.803 1.746 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.641 1.163 0.020 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.305 -0.554 -0.074 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.905 -0.367 -2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.559 1.212 -2.237 1.00 0.00 H new ATOM 0 HE ARG A 20 6.928 -0.029 -0.360 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.757 -0.753 -3.660 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.536 -2.334 -3.538 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.463 -2.376 -0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.932 -3.245 -1.508 1.00 0.00 H new ATOM 354 N CYS A 21 -0.012 1.612 0.129 1.00 0.00 N ATOM 355 CA CYS A 21 -1.365 2.159 -0.175 1.00 0.00 C ATOM 356 C CYS A 21 -1.323 3.689 -0.236 1.00 0.00 C ATOM 357 O CYS A 21 -0.849 4.345 0.670 1.00 0.00 O ATOM 358 CB CYS A 21 -2.247 1.697 0.985 1.00 0.00 C ATOM 359 SG CYS A 21 -3.831 2.570 0.924 1.00 0.00 S ATOM 0 H CYS A 21 0.460 2.039 0.926 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.739 1.815 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.410 0.621 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.749 1.892 1.935 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.975 3.127 -0.242 1.00 0.00 H new ATOM 364 N ARG A 22 -1.826 4.262 -1.296 1.00 0.00 N ATOM 365 CA ARG A 22 -1.826 5.749 -1.413 1.00 0.00 C ATOM 366 C ARG A 22 -3.141 6.315 -0.873 1.00 0.00 C ATOM 367 O ARG A 22 -4.211 5.971 -1.335 1.00 0.00 O ATOM 368 CB ARG A 22 -1.697 6.030 -2.911 1.00 0.00 C ATOM 369 CG ARG A 22 -0.479 5.288 -3.468 1.00 0.00 C ATOM 370 CD ARG A 22 0.635 6.292 -3.770 1.00 0.00 C ATOM 371 NE ARG A 22 1.644 5.522 -4.550 1.00 0.00 N ATOM 372 CZ ARG A 22 2.230 6.071 -5.579 1.00 0.00 C ATOM 373 NH1 ARG A 22 1.563 6.268 -6.682 1.00 0.00 N ATOM 374 NH2 ARG A 22 3.485 6.421 -5.503 1.00 0.00 N ATOM 0 H ARG A 22 -2.237 3.765 -2.086 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.020 6.210 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.600 5.710 -3.431 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.593 7.101 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.130 4.547 -2.748 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.752 4.748 -4.374 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.258 7.141 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.066 6.692 -2.852 1.00 0.00 H new ATOM 0 HE ARG A 22 1.877 4.566 -4.280 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.583 5.993 -6.741 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.022 6.697 -7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.007 6.265 -4.640 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.944 6.850 -6.306 1.00 0.00 H new ATOM 388 N PHE A 23 -3.073 7.177 0.103 1.00 0.00 N ATOM 389 CA PHE A 23 -4.323 7.759 0.673 1.00 0.00 C ATOM 390 C PHE A 23 -4.518 9.194 0.177 1.00 0.00 C ATOM 391 O PHE A 23 -3.799 10.096 0.558 1.00 0.00 O ATOM 392 CB PHE A 23 -4.111 7.739 2.186 1.00 0.00 C ATOM 393 CG PHE A 23 -5.449 7.777 2.883 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.361 8.798 2.591 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.778 6.792 3.821 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.603 8.834 3.238 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.019 6.827 4.467 1.00 0.00 C ATOM 398 CZ PHE A 23 -7.931 7.848 4.176 1.00 0.00 C ATOM 0 H PHE A 23 -2.207 7.504 0.531 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.211 7.201 0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.564 6.842 2.475 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.506 8.593 2.490 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.107 9.558 1.867 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.074 6.005 4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.307 9.622 3.013 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.273 6.066 5.190 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.888 7.875 4.675 1.00 0.00 H new ATOM 408 N VAL A 24 -5.490 9.414 -0.667 1.00 0.00 N ATOM 409 CA VAL A 24 -5.729 10.795 -1.179 1.00 0.00 C ATOM 410 C VAL A 24 -6.506 11.611 -0.145 1.00 0.00 C ATOM 411 O VAL A 24 -7.610 11.263 0.233 1.00 0.00 O ATOM 412 CB VAL A 24 -6.558 10.613 -2.450 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.630 11.942 -3.205 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.899 9.557 -3.341 1.00 0.00 C ATOM 0 H VAL A 24 -6.127 8.701 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.799 11.329 -1.375 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.565 10.289 -2.185 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.221 11.814 -4.112 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.097 12.696 -2.571 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.623 12.265 -3.471 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.489 9.426 -4.248 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.893 9.882 -3.607 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.845 8.610 -2.804 1.00 0.00 H new ATOM 424 N VAL A 25 -5.933 12.695 0.315 1.00 0.00 N ATOM 425 CA VAL A 25 -6.627 13.543 1.329 1.00 0.00 C ATOM 426 C VAL A 25 -7.682 14.424 0.654 1.00 0.00 C ATOM 427 O VAL A 25 -8.863 14.285 0.901 1.00 0.00 O ATOM 428 CB VAL A 25 -5.525 14.404 1.945 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.142 15.397 2.931 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.532 13.505 2.685 1.00 0.00 C ATOM 0 H VAL A 25 -5.012 13.029 0.031 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.147 12.946 2.079 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.007 14.950 1.156 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.355 16.011 3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.851 16.037 2.407 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.660 14.852 3.720 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.745 14.117 3.125 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.052 12.960 3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.091 12.796 1.984 1.00 0.00 H new ATOM 440 N ALA A 26 -7.265 15.328 -0.198 1.00 0.00 N ATOM 441 CA ALA A 26 -8.252 16.209 -0.887 1.00 0.00 C ATOM 442 C ALA A 26 -9.458 15.378 -1.326 1.00 0.00 C ATOM 443 O ALA A 26 -10.596 15.767 -1.150 1.00 0.00 O ATOM 444 CB ALA A 26 -7.509 16.764 -2.102 1.00 0.00 C ATOM 0 H ALA A 26 -6.289 15.492 -0.444 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.624 17.007 -0.245 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.171 17.424 -2.663 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.635 17.324 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.191 15.941 -2.741 1.00 0.00 H new ATOM 450 N GLU A 27 -9.209 14.224 -1.876 1.00 0.00 N ATOM 451 CA GLU A 27 -10.325 13.341 -2.309 1.00 0.00 C ATOM 452 C GLU A 27 -10.254 12.031 -1.524 1.00 0.00 C ATOM 453 O GLU A 27 -9.621 11.086 -1.947 1.00 0.00 O ATOM 454 CB GLU A 27 -10.088 13.093 -3.800 1.00 0.00 C ATOM 455 CG GLU A 27 -10.954 14.051 -4.621 1.00 0.00 C ATOM 456 CD GLU A 27 -10.617 13.900 -6.106 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.618 12.777 -6.581 1.00 0.00 O ATOM 458 OE2 GLU A 27 -10.364 14.910 -6.741 1.00 0.00 O ATOM 0 H GLU A 27 -8.274 13.852 -2.045 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.307 13.780 -2.134 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.035 13.240 -4.041 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.331 12.060 -4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -12.010 13.838 -4.453 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.782 15.079 -4.301 1.00 0.00 H new ATOM 465 N GLN A 28 -10.880 11.985 -0.376 1.00 0.00 N ATOM 466 CA GLN A 28 -10.844 10.750 0.468 1.00 0.00 C ATOM 467 C GLN A 28 -10.833 9.491 -0.402 1.00 0.00 C ATOM 468 O GLN A 28 -11.866 8.962 -0.762 1.00 0.00 O ATOM 469 CB GLN A 28 -12.121 10.809 1.305 1.00 0.00 C ATOM 470 CG GLN A 28 -11.756 10.882 2.789 1.00 0.00 C ATOM 471 CD GLN A 28 -12.679 9.961 3.588 1.00 0.00 C ATOM 472 OE1 GLN A 28 -12.341 8.825 3.857 1.00 0.00 O ATOM 473 NE2 GLN A 28 -13.842 10.405 3.981 1.00 0.00 N ATOM 0 H GLN A 28 -11.419 12.756 0.017 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.946 10.706 1.084 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.714 11.679 1.022 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -12.735 9.929 1.114 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.717 10.587 2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.849 11.907 3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.127 11.358 3.756 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.466 9.799 4.513 1.00 0.00 H new ATOM 482 N THR A 29 -9.668 9.005 -0.740 1.00 0.00 N ATOM 483 CA THR A 29 -9.590 7.778 -1.585 1.00 0.00 C ATOM 484 C THR A 29 -8.410 6.906 -1.146 1.00 0.00 C ATOM 485 O THR A 29 -7.328 7.000 -1.691 1.00 0.00 O ATOM 486 CB THR A 29 -9.382 8.286 -3.013 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.553 8.963 -3.449 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.098 7.105 -3.942 1.00 0.00 C ATOM 0 H THR A 29 -8.769 9.404 -0.468 1.00 0.00 H new ATOM 0 HA THR A 29 -10.487 7.164 -1.501 1.00 0.00 H new ATOM 0 HB THR A 29 -8.536 8.973 -3.034 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.571 9.865 -3.067 1.00 0.00 H new ATOM 0 HG21 THR A 29 -8.950 7.469 -4.959 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.199 6.587 -3.608 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.942 6.416 -3.923 1.00 0.00 H new ATOM 496 N PRO A 30 -8.667 6.085 -0.164 1.00 0.00 N ATOM 497 CA PRO A 30 -7.621 5.178 0.368 1.00 0.00 C ATOM 498 C PRO A 30 -7.395 4.000 -0.585 1.00 0.00 C ATOM 499 O PRO A 30 -7.993 2.952 -0.441 1.00 0.00 O ATOM 500 CB PRO A 30 -8.207 4.695 1.690 1.00 0.00 C ATOM 501 CG PRO A 30 -9.690 4.823 1.531 1.00 0.00 C ATOM 502 CD PRO A 30 -9.944 5.930 0.539 1.00 0.00 C ATOM 0 HA PRO A 30 -6.653 5.665 0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.920 3.663 1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.847 5.297 2.524 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.120 3.886 1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.160 5.050 2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.748 5.671 -0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.238 6.853 1.039 1.00 0.00 H new ATOM 510 N SER A 31 -6.536 4.160 -1.554 1.00 0.00 N ATOM 511 CA SER A 31 -6.275 3.044 -2.509 1.00 0.00 C ATOM 512 C SER A 31 -5.122 2.177 -1.994 1.00 0.00 C ATOM 513 O SER A 31 -3.979 2.588 -1.991 1.00 0.00 O ATOM 514 CB SER A 31 -5.892 3.723 -3.822 1.00 0.00 C ATOM 515 OG SER A 31 -4.518 4.084 -3.784 1.00 0.00 O ATOM 0 H SER A 31 -6.004 5.013 -1.726 1.00 0.00 H new ATOM 0 HA SER A 31 -7.139 2.391 -2.630 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.080 3.051 -4.660 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.508 4.609 -3.979 1.00 0.00 H new ATOM 0 HG SER A 31 -4.191 4.030 -2.862 1.00 0.00 H new ATOM 521 N CYS A 32 -5.413 0.984 -1.554 1.00 0.00 N ATOM 522 CA CYS A 32 -4.332 0.098 -1.035 1.00 0.00 C ATOM 523 C CYS A 32 -3.905 -0.912 -2.104 1.00 0.00 C ATOM 524 O CYS A 32 -4.716 -1.425 -2.849 1.00 0.00 O ATOM 525 CB CYS A 32 -4.951 -0.620 0.166 1.00 0.00 C ATOM 526 SG CYS A 32 -6.308 -1.677 -0.399 1.00 0.00 S ATOM 0 H CYS A 32 -6.351 0.584 -1.531 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.439 0.659 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.196 -1.220 0.674 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.319 0.108 0.889 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.140 -1.964 -1.656 1.00 0.00 H new ATOM 531 N VAL A 33 -2.634 -1.203 -2.179 1.00 0.00 N ATOM 532 CA VAL A 33 -2.146 -2.183 -3.193 1.00 0.00 C ATOM 533 C VAL A 33 -1.055 -3.067 -2.583 1.00 0.00 C ATOM 534 O VAL A 33 -0.033 -2.588 -2.132 1.00 0.00 O ATOM 535 CB VAL A 33 -1.580 -1.330 -4.329 1.00 0.00 C ATOM 536 CG1 VAL A 33 -0.877 -2.233 -5.344 1.00 0.00 C ATOM 537 CG2 VAL A 33 -2.721 -0.582 -5.022 1.00 0.00 C ATOM 0 H VAL A 33 -1.911 -0.804 -1.581 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.935 -2.848 -3.543 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.866 -0.613 -3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.474 -1.625 -6.154 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.065 -2.769 -4.853 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.591 -2.950 -5.750 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.318 0.026 -5.832 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.434 -1.300 -5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.225 0.062 -4.301 1.00 0.00 H new ATOM 547 N CYS A 34 -1.268 -4.354 -2.557 1.00 0.00 N ATOM 548 CA CYS A 34 -0.246 -5.270 -1.966 1.00 0.00 C ATOM 549 C CYS A 34 0.773 -5.687 -3.030 1.00 0.00 C ATOM 550 O CYS A 34 0.493 -5.670 -4.212 1.00 0.00 O ATOM 551 CB CYS A 34 -1.036 -6.486 -1.478 1.00 0.00 C ATOM 552 SG CYS A 34 -2.509 -5.939 -0.577 1.00 0.00 S ATOM 0 H CYS A 34 -2.104 -4.813 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 34 0.313 -4.795 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.327 -7.107 -2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.411 -7.102 -0.832 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.181 -5.625 0.641 1.00 0.00 H new ATOM 557 N ASP A 35 1.953 -6.069 -2.620 1.00 0.00 N ATOM 558 CA ASP A 35 2.983 -6.490 -3.612 1.00 0.00 C ATOM 559 C ASP A 35 2.379 -7.495 -4.599 1.00 0.00 C ATOM 560 O ASP A 35 1.888 -8.538 -4.215 1.00 0.00 O ATOM 561 CB ASP A 35 4.086 -7.148 -2.782 1.00 0.00 C ATOM 562 CG ASP A 35 5.337 -6.268 -2.805 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.415 -5.405 -3.664 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.196 -6.472 -1.963 1.00 0.00 O ATOM 0 H ASP A 35 2.247 -6.108 -1.644 1.00 0.00 H new ATOM 0 HA ASP A 35 3.362 -5.653 -4.199 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.747 -7.290 -1.756 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.316 -8.136 -3.182 1.00 0.00 H new ATOM 569 N GLU A 36 2.405 -7.187 -5.867 1.00 0.00 N ATOM 570 CA GLU A 36 1.827 -8.127 -6.870 1.00 0.00 C ATOM 571 C GLU A 36 2.376 -9.538 -6.653 1.00 0.00 C ATOM 572 O GLU A 36 1.647 -10.511 -6.695 1.00 0.00 O ATOM 573 CB GLU A 36 2.271 -7.582 -8.228 1.00 0.00 C ATOM 574 CG GLU A 36 1.730 -8.485 -9.338 1.00 0.00 C ATOM 575 CD GLU A 36 2.349 -8.080 -10.677 1.00 0.00 C ATOM 576 OE1 GLU A 36 3.289 -7.303 -10.660 1.00 0.00 O ATOM 577 OE2 GLU A 36 1.871 -8.553 -11.695 1.00 0.00 O ATOM 0 H GLU A 36 2.800 -6.329 -6.251 1.00 0.00 H new ATOM 0 HA GLU A 36 0.742 -8.194 -6.793 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.905 -6.564 -8.361 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.359 -7.539 -8.277 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.963 -9.527 -9.119 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.644 -8.405 -9.389 1.00 0.00 H new ATOM 584 N GLY A 37 3.654 -9.659 -6.421 1.00 0.00 N ATOM 585 CA GLY A 37 4.248 -11.008 -6.201 1.00 0.00 C ATOM 586 C GLY A 37 4.153 -11.375 -4.720 1.00 0.00 C ATOM 587 O GLY A 37 5.058 -11.957 -4.155 1.00 0.00 O ATOM 0 H GLY A 37 4.313 -8.882 -6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.724 -11.750 -6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.290 -11.014 -6.522 1.00 0.00 H new ATOM 591 N TYR A 38 3.064 -11.040 -4.084 1.00 0.00 N ATOM 592 CA TYR A 38 2.914 -11.372 -2.638 1.00 0.00 C ATOM 593 C TYR A 38 1.803 -12.412 -2.442 1.00 0.00 C ATOM 594 O TYR A 38 1.160 -12.833 -3.383 1.00 0.00 O ATOM 595 CB TYR A 38 2.571 -10.035 -1.954 1.00 0.00 C ATOM 596 CG TYR A 38 1.072 -9.865 -1.814 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.232 -10.061 -2.917 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.525 -9.510 -0.574 1.00 0.00 C ATOM 599 CE1 TYR A 38 -1.153 -9.901 -2.780 1.00 0.00 C ATOM 600 CE2 TYR A 38 -0.859 -9.351 -0.439 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.697 -9.546 -1.541 1.00 0.00 C ATOM 602 OH TYR A 38 -3.061 -9.388 -1.407 1.00 0.00 O ATOM 0 H TYR A 38 2.272 -10.551 -4.502 1.00 0.00 H new ATOM 0 HA TYR A 38 3.816 -11.812 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.038 -9.995 -0.970 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.981 -9.209 -2.535 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.652 -10.336 -3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.171 -9.359 0.278 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.801 -10.052 -3.631 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.280 -9.077 0.517 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.259 -8.465 -1.144 1.00 0.00 H new ATOM 612 N ILE A 39 1.576 -12.828 -1.227 1.00 0.00 N ATOM 613 CA ILE A 39 0.510 -13.839 -0.972 1.00 0.00 C ATOM 614 C ILE A 39 -0.079 -13.645 0.426 1.00 0.00 C ATOM 615 O ILE A 39 0.535 -13.057 1.294 1.00 0.00 O ATOM 616 CB ILE A 39 1.216 -15.190 -1.076 1.00 0.00 C ATOM 617 CG1 ILE A 39 1.911 -15.297 -2.435 1.00 0.00 C ATOM 618 CG2 ILE A 39 0.188 -16.314 -0.938 1.00 0.00 C ATOM 619 CD1 ILE A 39 2.429 -16.723 -2.635 1.00 0.00 C ATOM 0 H ILE A 39 2.082 -12.512 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.317 -13.756 -1.677 1.00 0.00 H new ATOM 0 HB ILE A 39 1.957 -15.276 -0.281 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.215 -15.037 -3.232 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.737 -14.588 -2.489 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.691 -17.278 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.308 -16.237 0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.553 -16.229 -1.733 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.924 -16.798 -3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.139 -16.966 -1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.593 -17.422 -2.600 1.00 0.00 H new ATOM 631 N GLY A 40 -1.267 -14.136 0.653 1.00 0.00 N ATOM 632 CA GLY A 40 -1.893 -13.981 1.997 1.00 0.00 C ATOM 633 C GLY A 40 -2.992 -12.918 1.932 1.00 0.00 C ATOM 634 O GLY A 40 -3.116 -12.198 0.961 1.00 0.00 O ATOM 0 H GLY A 40 -1.831 -14.637 -0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.312 -14.932 2.326 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.139 -13.694 2.730 1.00 0.00 H new ATOM 638 N ALA A 41 -3.788 -12.813 2.961 1.00 0.00 N ATOM 639 CA ALA A 41 -4.877 -11.794 2.958 1.00 0.00 C ATOM 640 C ALA A 41 -4.352 -10.460 3.495 1.00 0.00 C ATOM 641 O ALA A 41 -4.616 -9.411 2.942 1.00 0.00 O ATOM 642 CB ALA A 41 -5.952 -12.361 3.885 1.00 0.00 C ATOM 0 H ALA A 41 -3.732 -13.387 3.802 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.263 -11.603 1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -6.791 -11.667 3.937 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.297 -13.320 3.498 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -5.535 -12.501 4.882 1.00 0.00 H new ATOM 648 N ARG A 42 -3.611 -10.492 4.568 1.00 0.00 N ATOM 649 CA ARG A 42 -3.069 -9.224 5.137 1.00 0.00 C ATOM 650 C ARG A 42 -1.683 -8.932 4.556 1.00 0.00 C ATOM 651 O ARG A 42 -0.950 -8.106 5.061 1.00 0.00 O ATOM 652 CB ARG A 42 -2.981 -9.470 6.644 1.00 0.00 C ATOM 653 CG ARG A 42 -3.794 -8.405 7.381 1.00 0.00 C ATOM 654 CD ARG A 42 -2.979 -7.863 8.558 1.00 0.00 C ATOM 655 NE ARG A 42 -3.742 -8.268 9.771 1.00 0.00 N ATOM 656 CZ ARG A 42 -3.222 -8.100 10.955 1.00 0.00 C ATOM 657 NH1 ARG A 42 -3.004 -6.896 11.407 1.00 0.00 N ATOM 658 NH2 ARG A 42 -2.921 -9.137 11.688 1.00 0.00 N ATOM 0 H ARG A 42 -3.357 -11.340 5.075 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.697 -8.365 4.902 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.360 -10.463 6.884 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.941 -9.439 6.969 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.053 -7.594 6.700 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.731 -8.831 7.740 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.972 -8.280 8.567 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.874 -6.780 8.501 1.00 0.00 H new ATOM 0 HE ARG A 42 -4.672 -8.677 9.676 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.240 -6.086 10.834 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.597 -6.765 12.333 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.092 -10.078 11.335 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.514 -9.006 12.614 1.00 0.00 H new ATOM 672 N CYS A 43 -1.322 -9.602 3.494 1.00 0.00 N ATOM 673 CA CYS A 43 0.014 -9.362 2.872 1.00 0.00 C ATOM 674 C CYS A 43 1.129 -9.869 3.793 1.00 0.00 C ATOM 675 O CYS A 43 2.059 -9.152 4.106 1.00 0.00 O ATOM 676 CB CYS A 43 0.121 -7.842 2.692 1.00 0.00 C ATOM 677 SG CYS A 43 -1.463 -7.165 2.129 1.00 0.00 S ATOM 0 H CYS A 43 -1.895 -10.306 3.029 1.00 0.00 H new ATOM 0 HA CYS A 43 0.117 -9.888 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.409 -7.376 3.634 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.902 -7.608 1.969 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.446 -7.040 0.835 1.00 0.00 H new ATOM 682 N GLU A 44 1.043 -11.096 4.232 1.00 0.00 N ATOM 683 CA GLU A 44 2.100 -11.642 5.135 1.00 0.00 C ATOM 684 C GLU A 44 3.007 -12.614 4.375 1.00 0.00 C ATOM 685 O GLU A 44 4.193 -12.695 4.629 1.00 0.00 O ATOM 686 CB GLU A 44 1.338 -12.378 6.240 1.00 0.00 C ATOM 687 CG GLU A 44 0.613 -11.364 7.126 1.00 0.00 C ATOM 688 CD GLU A 44 -0.620 -12.021 7.748 1.00 0.00 C ATOM 689 OE1 GLU A 44 -0.446 -12.909 8.565 1.00 0.00 O ATOM 690 OE2 GLU A 44 -1.719 -11.624 7.397 1.00 0.00 O ATOM 0 H GLU A 44 0.288 -11.744 4.005 1.00 0.00 H new ATOM 0 HA GLU A 44 2.743 -10.856 5.532 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.620 -13.071 5.801 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.029 -12.971 6.839 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.281 -11.006 7.909 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.318 -10.496 6.537 1.00 0.00 H new ATOM 697 N ARG A 45 2.461 -13.356 3.451 1.00 0.00 N ATOM 698 CA ARG A 45 3.296 -14.325 2.683 1.00 0.00 C ATOM 699 C ARG A 45 3.968 -13.631 1.496 1.00 0.00 C ATOM 700 O ARG A 45 3.552 -12.573 1.066 1.00 0.00 O ATOM 701 CB ARG A 45 2.315 -15.391 2.196 1.00 0.00 C ATOM 702 CG ARG A 45 2.036 -16.382 3.328 1.00 0.00 C ATOM 703 CD ARG A 45 1.878 -17.789 2.748 1.00 0.00 C ATOM 704 NE ARG A 45 3.176 -18.075 2.078 1.00 0.00 N ATOM 705 CZ ARG A 45 3.271 -19.072 1.242 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.367 -20.013 1.244 1.00 0.00 N ATOM 707 NH2 ARG A 45 4.270 -19.129 0.404 1.00 0.00 N ATOM 0 H ARG A 45 1.474 -13.334 3.194 1.00 0.00 H new ATOM 0 HA ARG A 45 4.095 -14.750 3.290 1.00 0.00 H new ATOM 0 HB2 ARG A 45 1.386 -14.924 1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.728 -15.914 1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.852 -16.365 4.050 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.131 -16.094 3.863 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.669 -18.518 3.531 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.050 -17.834 2.041 1.00 0.00 H new ATOM 0 HE ARG A 45 3.990 -17.492 2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.586 -19.969 1.899 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.441 -20.793 0.590 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.977 -18.394 0.403 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.344 -19.909 -0.249 1.00 0.00 H new ATOM 721 N VAL A 46 5.006 -14.219 0.964 1.00 0.00 N ATOM 722 CA VAL A 46 5.706 -13.595 -0.196 1.00 0.00 C ATOM 723 C VAL A 46 5.990 -14.646 -1.273 1.00 0.00 C ATOM 724 O VAL A 46 6.211 -15.805 -0.981 1.00 0.00 O ATOM 725 CB VAL A 46 7.014 -13.049 0.375 1.00 0.00 C ATOM 726 CG1 VAL A 46 7.756 -14.164 1.114 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.889 -12.527 -0.768 1.00 0.00 C ATOM 0 H VAL A 46 5.399 -15.104 1.283 1.00 0.00 H new ATOM 0 HA VAL A 46 5.108 -12.814 -0.665 1.00 0.00 H new ATOM 0 HB VAL A 46 6.796 -12.237 1.069 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.689 -13.773 1.521 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.134 -14.538 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.975 -14.977 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.823 -12.137 -0.363 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.106 -13.340 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.362 -11.732 -1.295 1.00 0.00 H new