USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 7 CYS SG : rot -67:sc= 2.17 USER MOD Set 1.2: A 10 CYS SG : rot 159:sc= 0.227 USER MOD Set 1.3: A 55 CYS SG : rot -49:sc= 0.645 USER MOD Set 1.4: A 58 CYS SG : rot 137:sc= 0.879 USER MOD Set 2.1: A 4 HIS : no HD1:sc= 0.466 K(o=1.1,f=-0.19) USER MOD Set 2.2: A 6 TYR OH : rot -71:sc= 0.663 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc=-0.00292 (180deg=-0.0762) USER MOD Single : A 33 THR OG1 : rot -27:sc= 0.488 USER MOD Single : A 34 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.025) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.0185 F(o=-0.64,f=-0.018) USER MOD Single : A 40 MET CE :methyl 163:sc= -0.111 (180deg=-0.608) USER MOD Single : A 50 HIS : no HD1:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0361 USER MOD Single : A 59 GLN :FLIP amide:sc=-0.00112 F(o=-0.87,f=-0.0011) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.183 4.551 -6.098 1.00 0.00 N ATOM 59 CA LEU A 3 -2.843 3.277 -5.479 1.00 0.00 C ATOM 60 C LEU A 3 -2.172 3.489 -4.138 1.00 0.00 C ATOM 61 O LEU A 3 -1.585 4.538 -3.882 1.00 0.00 O ATOM 62 CB LEU A 3 -1.934 2.433 -6.387 1.00 0.00 C ATOM 63 CG LEU A 3 -2.569 1.942 -7.685 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.602 3.061 -8.688 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.817 0.746 -8.240 1.00 0.00 C ATOM 0 HA LEU A 3 -3.776 2.735 -5.327 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.052 3.022 -6.636 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.590 1.567 -5.822 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.590 1.623 -7.476 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.056 2.707 -9.613 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.188 3.889 -8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.586 3.400 -8.889 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.290 0.416 -9.165 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.783 1.028 -8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.837 -0.066 -7.513 1.00 0.00 H new ATOM 77 N HIS A 4 -2.276 2.493 -3.275 1.00 0.00 N ATOM 78 CA HIS A 4 -1.635 2.558 -1.974 1.00 0.00 C ATOM 79 C HIS A 4 -0.295 1.866 -2.037 1.00 0.00 C ATOM 80 O HIS A 4 -0.208 0.678 -2.346 1.00 0.00 O ATOM 81 CB HIS A 4 -2.474 1.881 -0.898 1.00 0.00 C ATOM 82 CG HIS A 4 -3.681 2.643 -0.448 1.00 0.00 C ATOM 83 ND1 HIS A 4 -3.877 3.012 0.864 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.778 3.063 -1.122 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.039 3.621 0.980 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.610 3.668 -0.210 1.00 0.00 N ATOM 0 H HIS A 4 -2.796 1.633 -3.451 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.519 3.611 -1.717 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.798 0.910 -1.272 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.840 1.694 -0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.965 2.945 -2.179 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.455 4.016 1.895 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.518 4.084 -0.418 1.00 0.00 H new ATOM 95 N TYR A 5 0.730 2.607 -1.702 1.00 0.00 N ATOM 96 CA TYR A 5 2.090 2.097 -1.726 1.00 0.00 C ATOM 97 C TYR A 5 2.497 1.610 -0.350 1.00 0.00 C ATOM 98 O TYR A 5 2.357 2.334 0.635 1.00 0.00 O ATOM 99 CB TYR A 5 3.073 3.179 -2.176 1.00 0.00 C ATOM 100 CG TYR A 5 3.148 3.410 -3.667 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.148 2.986 -4.528 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.241 4.063 -4.207 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.236 3.210 -5.888 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.340 4.290 -5.561 1.00 0.00 C ATOM 105 CZ TYR A 5 3.333 3.861 -6.401 1.00 0.00 C ATOM 106 OH TYR A 5 3.423 4.082 -7.756 1.00 0.00 O ATOM 0 H TYR A 5 0.653 3.580 -1.405 1.00 0.00 H new ATOM 0 HA TYR A 5 2.118 1.269 -2.434 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.799 4.117 -1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.067 2.914 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.286 2.472 -4.129 1.00 0.00 H new ATOM 0 HD2 TYR A 5 5.032 4.401 -3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.447 2.875 -6.545 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.202 4.801 -5.964 1.00 0.00 H new ATOM 0 HH TYR A 5 4.258 4.554 -7.956 1.00 0.00 H new ATOM 116 N TYR A 6 2.988 0.389 -0.286 1.00 0.00 N ATOM 117 CA TYR A 6 3.542 -0.153 0.942 1.00 0.00 C ATOM 118 C TYR A 6 4.903 -0.759 0.635 1.00 0.00 C ATOM 119 O TYR A 6 5.069 -1.434 -0.383 1.00 0.00 O ATOM 120 CB TYR A 6 2.598 -1.196 1.544 1.00 0.00 C ATOM 121 CG TYR A 6 1.203 -0.668 1.811 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.167 -0.914 0.917 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.920 0.075 2.954 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.107 -0.439 1.154 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.355 0.552 3.193 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.363 0.290 2.293 1.00 0.00 C ATOM 127 OH TYR A 6 -2.633 0.767 2.527 1.00 0.00 O ATOM 0 H TYR A 6 3.015 -0.254 -1.078 1.00 0.00 H new ATOM 0 HA TYR A 6 3.659 0.642 1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.532 -2.048 0.867 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.024 -1.563 2.478 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.362 -1.486 0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.708 0.281 3.664 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.900 -0.639 0.448 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.560 1.128 4.083 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.831 1.492 1.898 1.00 0.00 H new ATOM 137 N CYS A 7 5.889 -0.497 1.482 1.00 0.00 N ATOM 138 CA CYS A 7 7.251 -0.865 1.147 1.00 0.00 C ATOM 139 C CYS A 7 7.550 -2.327 1.386 1.00 0.00 C ATOM 140 O CYS A 7 7.160 -2.914 2.395 1.00 0.00 O ATOM 141 CB CYS A 7 8.304 -0.038 1.885 1.00 0.00 C ATOM 142 SG CYS A 7 9.963 -0.387 1.209 1.00 0.00 S ATOM 0 H CYS A 7 5.773 -0.041 2.387 1.00 0.00 H new ATOM 0 HA CYS A 7 7.315 -0.654 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.079 1.024 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.280 -0.271 2.950 1.00 0.00 H new ATOM 0 HG CYS A 7 10.296 -1.613 1.487 1.00 0.00 H new ATOM 147 N ARG A 8 8.271 -2.882 0.429 1.00 0.00 N ATOM 148 CA ARG A 8 8.913 -4.168 0.566 1.00 0.00 C ATOM 149 C ARG A 8 9.815 -4.161 1.800 1.00 0.00 C ATOM 150 O ARG A 8 10.747 -3.357 1.889 1.00 0.00 O ATOM 151 CB ARG A 8 9.747 -4.438 -0.686 1.00 0.00 C ATOM 152 CG ARG A 8 10.586 -5.699 -0.617 1.00 0.00 C ATOM 153 CD ARG A 8 11.774 -5.616 -1.565 1.00 0.00 C ATOM 154 NE ARG A 8 12.635 -4.474 -1.254 1.00 0.00 N ATOM 155 CZ ARG A 8 13.497 -4.449 -0.234 1.00 0.00 C ATOM 156 NH1 ARG A 8 13.624 -5.504 0.559 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.239 -3.371 -0.005 1.00 0.00 N ATOM 0 H ARG A 8 8.427 -2.442 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 8 8.162 -4.949 0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.080 -4.506 -1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.405 -3.587 -0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.940 -5.849 0.403 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.972 -6.563 -0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.354 -6.537 -1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.416 -5.533 -2.591 1.00 0.00 H new ATOM 0 HE ARG A 8 12.573 -3.649 -1.851 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.062 -6.339 0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.283 -5.481 1.337 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.153 -2.554 -0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.895 -3.360 0.776 1.00 0.00 H new ATOM 171 N HIS A 9 9.471 -5.008 2.763 1.00 0.00 N ATOM 172 CA HIS A 9 10.278 -5.248 3.969 1.00 0.00 C ATOM 173 C HIS A 9 9.972 -4.220 5.055 1.00 0.00 C ATOM 174 O HIS A 9 9.731 -4.588 6.203 1.00 0.00 O ATOM 175 CB HIS A 9 11.786 -5.293 3.644 1.00 0.00 C ATOM 176 CG HIS A 9 12.688 -5.415 4.843 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.968 -4.912 4.865 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.489 -5.979 6.060 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.514 -5.155 6.042 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.638 -5.801 6.785 1.00 0.00 N ATOM 0 H HIS A 9 8.613 -5.559 2.734 1.00 0.00 H new ATOM 0 HA HIS A 9 10.001 -6.229 4.356 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.975 -6.135 2.978 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.052 -4.388 3.097 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.591 -6.476 6.396 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.511 -4.872 6.345 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.790 -6.117 7.743 1.00 0.00 H new ATOM 189 N CYS A 10 9.976 -2.944 4.707 1.00 0.00 N ATOM 190 CA CYS A 10 9.674 -1.905 5.682 1.00 0.00 C ATOM 191 C CYS A 10 8.202 -1.932 6.063 1.00 0.00 C ATOM 192 O CYS A 10 7.842 -1.768 7.226 1.00 0.00 O ATOM 193 CB CYS A 10 10.009 -0.523 5.134 1.00 0.00 C ATOM 194 SG CYS A 10 11.708 -0.308 4.600 1.00 0.00 S ATOM 0 H CYS A 10 10.182 -2.603 3.768 1.00 0.00 H new ATOM 0 HA CYS A 10 10.285 -2.104 6.562 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.350 -0.314 4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.789 0.219 5.902 1.00 0.00 H new ATOM 0 HG CYS A 10 11.779 0.691 3.771 1.00 0.00 H new ATOM 199 N GLY A 11 7.356 -2.154 5.066 1.00 0.00 N ATOM 200 CA GLY A 11 5.925 -2.090 5.274 1.00 0.00 C ATOM 201 C GLY A 11 5.429 -0.661 5.307 1.00 0.00 C ATOM 202 O GLY A 11 4.250 -0.411 5.552 1.00 0.00 O ATOM 0 H GLY A 11 7.639 -2.378 4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.417 -2.634 4.478 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.671 -2.585 6.211 1.00 0.00 H new ATOM 206 N VAL A 12 6.331 0.283 5.047 1.00 0.00 N ATOM 207 CA VAL A 12 5.995 1.688 5.123 1.00 0.00 C ATOM 208 C VAL A 12 5.092 2.120 3.989 1.00 0.00 C ATOM 209 O VAL A 12 5.301 1.759 2.833 1.00 0.00 O ATOM 210 CB VAL A 12 7.243 2.597 5.190 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.245 2.257 4.116 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.861 4.045 5.051 1.00 0.00 C ATOM 0 H VAL A 12 7.298 0.093 4.783 1.00 0.00 H new ATOM 0 HA VAL A 12 5.449 1.808 6.059 1.00 0.00 H new ATOM 0 HB VAL A 12 7.699 2.426 6.165 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.106 2.920 4.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.569 1.223 4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.784 2.382 3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.757 4.664 5.101 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.366 4.200 4.092 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.183 4.322 5.858 1.00 0.00 H new ATOM 222 N LYS A 13 4.079 2.891 4.347 1.00 0.00 N ATOM 223 CA LYS A 13 3.130 3.410 3.386 1.00 0.00 C ATOM 224 C LYS A 13 3.793 4.513 2.564 1.00 0.00 C ATOM 225 O LYS A 13 3.801 5.679 2.963 1.00 0.00 O ATOM 226 CB LYS A 13 1.886 3.964 4.096 1.00 0.00 C ATOM 227 CG LYS A 13 1.172 2.979 5.018 1.00 0.00 C ATOM 228 CD LYS A 13 1.798 2.897 6.407 1.00 0.00 C ATOM 229 CE LYS A 13 1.673 4.209 7.177 1.00 0.00 C ATOM 230 NZ LYS A 13 0.260 4.544 7.499 1.00 0.00 N ATOM 0 H LYS A 13 3.895 3.172 5.310 1.00 0.00 H new ATOM 0 HA LYS A 13 2.817 2.600 2.728 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.179 4.837 4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.179 4.308 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.127 3.273 5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.184 1.989 4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.318 2.099 6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.851 2.632 6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.247 4.141 8.101 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.110 5.016 6.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.234 5.366 8.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.252 4.768 6.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.192 3.732 7.965 1.00 0.00 H new ATOM 244 N VAL A 14 4.336 4.143 1.413 1.00 0.00 N ATOM 245 CA VAL A 14 5.060 5.088 0.568 1.00 0.00 C ATOM 246 C VAL A 14 4.082 6.035 -0.111 1.00 0.00 C ATOM 247 O VAL A 14 4.445 7.133 -0.526 1.00 0.00 O ATOM 248 CB VAL A 14 5.910 4.398 -0.533 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.230 5.121 -0.715 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.162 2.928 -0.241 1.00 0.00 C ATOM 0 H VAL A 14 4.290 3.195 1.041 1.00 0.00 H new ATOM 0 HA VAL A 14 5.739 5.626 1.230 1.00 0.00 H new ATOM 0 HB VAL A 14 5.332 4.452 -1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.813 4.624 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.042 6.154 -1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.786 5.106 0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.761 2.495 -1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.697 2.831 0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.210 2.402 -0.175 1.00 0.00 H new ATOM 260 N GLY A 15 2.833 5.599 -0.209 1.00 0.00 N ATOM 261 CA GLY A 15 1.827 6.373 -0.904 1.00 0.00 C ATOM 262 C GLY A 15 0.750 6.898 0.020 1.00 0.00 C ATOM 263 O GLY A 15 -0.360 7.192 -0.418 1.00 0.00 O ATOM 0 H GLY A 15 2.499 4.719 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.306 7.211 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.368 5.755 -1.675 1.00 0.00 H new ATOM 515 N THR A 33 -23.796 6.406 5.492 1.00 0.00 N ATOM 516 CA THR A 33 -23.841 6.623 6.921 1.00 0.00 C ATOM 517 C THR A 33 -22.493 6.397 7.591 1.00 0.00 C ATOM 518 O THR A 33 -21.545 5.902 6.973 1.00 0.00 O ATOM 519 CB THR A 33 -24.899 5.726 7.578 1.00 0.00 C ATOM 520 OG1 THR A 33 -24.946 4.458 6.914 1.00 0.00 O ATOM 521 CG2 THR A 33 -26.265 6.385 7.540 1.00 0.00 C ATOM 0 HA THR A 33 -24.110 7.670 7.063 1.00 0.00 H new ATOM 0 HB THR A 33 -24.622 5.574 8.621 1.00 0.00 H new ATOM 0 HG1 THR A 33 -24.653 4.564 5.985 1.00 0.00 H new ATOM 0 HG21 THR A 33 -26.998 5.730 8.011 1.00 0.00 H new ATOM 0 HG22 THR A 33 -26.227 7.333 8.077 1.00 0.00 H new ATOM 0 HG23 THR A 33 -26.553 6.566 6.504 1.00 0.00 H new ATOM 529 N ASN A 34 -22.421 6.759 8.859 1.00 0.00 N ATOM 530 CA ASN A 34 -21.196 6.600 9.636 1.00 0.00 C ATOM 531 C ASN A 34 -20.801 5.135 9.673 1.00 0.00 C ATOM 532 O ASN A 34 -19.631 4.784 9.530 1.00 0.00 O ATOM 533 CB ASN A 34 -21.380 7.112 11.071 1.00 0.00 C ATOM 534 CG ASN A 34 -21.904 8.533 11.134 1.00 0.00 C ATOM 535 OD1 ASN A 34 -21.136 9.494 11.107 1.00 0.00 O ATOM 536 ND2 ASN A 34 -23.217 8.676 11.240 1.00 0.00 N ATOM 0 H ASN A 34 -23.198 7.167 9.378 1.00 0.00 H new ATOM 0 HA ASN A 34 -20.412 7.186 9.157 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -22.069 6.453 11.600 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -20.425 7.060 11.594 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -23.625 9.609 11.303 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -23.820 7.853 11.259 1.00 0.00 H new ATOM 543 N GLU A 35 -21.805 4.280 9.814 1.00 0.00 N ATOM 544 CA GLU A 35 -21.588 2.846 9.931 1.00 0.00 C ATOM 545 C GLU A 35 -20.908 2.275 8.686 1.00 0.00 C ATOM 546 O GLU A 35 -20.216 1.263 8.766 1.00 0.00 O ATOM 547 CB GLU A 35 -22.913 2.134 10.195 1.00 0.00 C ATOM 548 CG GLU A 35 -23.971 2.449 9.162 1.00 0.00 C ATOM 549 CD GLU A 35 -25.267 1.711 9.408 1.00 0.00 C ATOM 550 OE1 GLU A 35 -26.175 2.288 10.042 1.00 0.00 O ATOM 551 OE2 GLU A 35 -25.386 0.553 8.971 1.00 0.00 O ATOM 0 H GLU A 35 -22.785 4.559 9.850 1.00 0.00 H new ATOM 0 HA GLU A 35 -20.919 2.675 10.775 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.743 1.058 10.215 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.281 2.417 11.181 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -24.164 3.522 9.161 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -23.594 2.192 8.172 1.00 0.00 H new ATOM 558 N GLU A 36 -21.087 2.933 7.543 1.00 0.00 N ATOM 559 CA GLU A 36 -20.470 2.479 6.308 1.00 0.00 C ATOM 560 C GLU A 36 -18.964 2.720 6.346 1.00 0.00 C ATOM 561 O GLU A 36 -18.174 1.837 6.013 1.00 0.00 O ATOM 562 CB GLU A 36 -21.087 3.195 5.105 1.00 0.00 C ATOM 563 CG GLU A 36 -20.623 2.650 3.763 1.00 0.00 C ATOM 564 CD GLU A 36 -20.968 1.185 3.580 1.00 0.00 C ATOM 565 OE1 GLU A 36 -22.171 0.859 3.493 1.00 0.00 O ATOM 566 OE2 GLU A 36 -20.041 0.353 3.517 1.00 0.00 O ATOM 0 H GLU A 36 -21.652 3.777 7.450 1.00 0.00 H new ATOM 0 HA GLU A 36 -20.652 1.409 6.207 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -22.172 3.115 5.164 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -20.842 4.256 5.160 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -21.080 3.230 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -19.544 2.780 3.675 1.00 0.00 H new ATOM 573 N ARG A 37 -18.563 3.910 6.782 1.00 0.00 N ATOM 574 CA ARG A 37 -17.148 4.255 6.825 1.00 0.00 C ATOM 575 C ARG A 37 -16.456 3.583 8.002 1.00 0.00 C ATOM 576 O ARG A 37 -15.255 3.352 7.976 1.00 0.00 O ATOM 577 CB ARG A 37 -16.938 5.768 6.900 1.00 0.00 C ATOM 578 CG ARG A 37 -17.479 6.423 8.158 1.00 0.00 C ATOM 579 CD ARG A 37 -17.036 7.872 8.255 1.00 0.00 C ATOM 580 NE ARG A 37 -15.578 7.998 8.246 1.00 0.00 N ATOM 581 CZ ARG A 37 -14.930 9.161 8.270 1.00 0.00 C ATOM 582 NH1 ARG A 37 -15.606 10.303 8.297 1.00 0.00 N ATOM 583 NH2 ARG A 37 -13.604 9.180 8.262 1.00 0.00 N ATOM 0 H ARG A 37 -19.191 4.645 7.107 1.00 0.00 H new ATOM 0 HA ARG A 37 -16.705 3.891 5.898 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -15.871 5.977 6.829 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -17.412 6.230 6.034 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -18.568 6.372 8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -17.134 5.875 9.034 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.454 8.436 7.422 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -17.433 8.313 9.169 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.024 7.142 8.220 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.626 10.292 8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.106 11.192 8.315 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.082 8.304 8.237 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.107 10.070 8.280 1.00 0.00 H new ATOM 597 N ASN A 38 -17.212 3.290 9.041 1.00 0.00 N ATOM 598 CA ASN A 38 -16.671 2.565 10.183 1.00 0.00 C ATOM 599 C ASN A 38 -16.435 1.102 9.815 1.00 0.00 C ATOM 600 O ASN A 38 -15.431 0.510 10.211 1.00 0.00 O ATOM 601 CB ASN A 38 -17.603 2.654 11.401 1.00 0.00 C ATOM 602 CG ASN A 38 -17.842 4.074 11.912 1.00 0.00 C ATOM 603 OD1 ASN A 38 -16.876 4.967 11.743 1.00 0.00 O flip ATOM 604 ND2 ASN A 38 -18.902 4.364 12.468 1.00 0.00 N flip ATOM 0 H ASN A 38 -18.198 3.539 9.122 1.00 0.00 H new ATOM 0 HA ASN A 38 -15.722 3.029 10.451 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -18.563 2.208 11.142 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -17.182 2.056 12.209 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -19.627 3.656 12.584 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -19.055 5.312 12.812 1.00 0.00 H new ATOM 611 N ASP A 39 -17.352 0.529 9.043 1.00 0.00 N ATOM 612 CA ASP A 39 -17.242 -0.868 8.635 1.00 0.00 C ATOM 613 C ASP A 39 -16.245 -1.046 7.498 1.00 0.00 C ATOM 614 O ASP A 39 -15.269 -1.783 7.627 1.00 0.00 O ATOM 615 CB ASP A 39 -18.604 -1.414 8.203 1.00 0.00 C ATOM 616 CG ASP A 39 -18.510 -2.814 7.628 1.00 0.00 C ATOM 617 OD1 ASP A 39 -18.551 -2.959 6.389 1.00 0.00 O ATOM 618 OD2 ASP A 39 -18.392 -3.777 8.412 1.00 0.00 O ATOM 0 H ASP A 39 -18.179 1.009 8.687 1.00 0.00 H new ATOM 0 HA ASP A 39 -16.883 -1.426 9.500 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -19.278 -1.421 9.060 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -19.040 -0.747 7.459 1.00 0.00 H new ATOM 623 N MET A 40 -16.487 -0.361 6.391 1.00 0.00 N ATOM 624 CA MET A 40 -15.679 -0.548 5.192 1.00 0.00 C ATOM 625 C MET A 40 -14.414 0.309 5.247 1.00 0.00 C ATOM 626 O MET A 40 -13.538 0.195 4.386 1.00 0.00 O ATOM 627 CB MET A 40 -16.512 -0.222 3.947 1.00 0.00 C ATOM 628 CG MET A 40 -15.843 -0.603 2.635 1.00 0.00 C ATOM 629 SD MET A 40 -16.910 -0.355 1.202 1.00 0.00 S ATOM 630 CE MET A 40 -17.278 1.392 1.351 1.00 0.00 C ATOM 0 H MET A 40 -17.233 0.328 6.296 1.00 0.00 H new ATOM 0 HA MET A 40 -15.366 -1.591 5.138 1.00 0.00 H new ATOM 0 HB2 MET A 40 -17.469 -0.739 4.018 1.00 0.00 H new ATOM 0 HB3 MET A 40 -16.727 0.847 3.936 1.00 0.00 H new ATOM 0 HG2 MET A 40 -14.935 -0.013 2.512 1.00 0.00 H new ATOM 0 HG3 MET A 40 -15.540 -1.649 2.679 1.00 0.00 H new ATOM 0 HE1 MET A 40 -17.665 1.764 0.403 1.00 0.00 H new ATOM 0 HE2 MET A 40 -18.024 1.541 2.131 1.00 0.00 H new ATOM 0 HE3 MET A 40 -16.369 1.935 1.610 1.00 0.00 H new ATOM 761 N VAL A 49 -6.510 -0.928 -4.291 1.00 0.00 N ATOM 762 CA VAL A 49 -5.205 -0.739 -4.885 1.00 0.00 C ATOM 763 C VAL A 49 -4.099 -0.861 -3.842 1.00 0.00 C ATOM 764 O VAL A 49 -3.740 0.103 -3.167 1.00 0.00 O ATOM 765 CB VAL A 49 -5.126 0.619 -5.607 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.734 0.514 -6.995 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.848 1.698 -4.811 1.00 0.00 C ATOM 0 HA VAL A 49 -5.057 -1.529 -5.621 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.075 0.894 -5.695 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.671 1.481 -7.494 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.189 -0.230 -7.576 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.779 0.215 -6.913 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.779 2.648 -5.340 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.896 1.423 -4.694 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.386 1.796 -3.828 1.00 0.00 H new ATOM 777 N HIS A 50 -3.564 -2.063 -3.732 1.00 0.00 N ATOM 778 CA HIS A 50 -2.530 -2.379 -2.761 1.00 0.00 C ATOM 779 C HIS A 50 -1.277 -2.846 -3.489 1.00 0.00 C ATOM 780 O HIS A 50 -1.215 -3.978 -3.968 1.00 0.00 O ATOM 781 CB HIS A 50 -3.039 -3.479 -1.821 1.00 0.00 C ATOM 782 CG HIS A 50 -2.140 -3.787 -0.661 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.502 -3.548 0.647 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.912 -4.356 -0.608 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.540 -3.957 1.448 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.562 -4.452 0.715 1.00 0.00 N ATOM 0 H HIS A 50 -3.836 -2.853 -4.317 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.288 -1.493 -2.175 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -4.015 -3.184 -1.436 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.186 -4.391 -2.399 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.318 -4.675 -1.452 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.550 -3.897 2.526 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.310 -4.842 1.072 1.00 0.00 H new ATOM 795 N VAL A 51 -0.286 -1.975 -3.581 1.00 0.00 N ATOM 796 CA VAL A 51 0.940 -2.298 -4.295 1.00 0.00 C ATOM 797 C VAL A 51 2.151 -2.243 -3.377 1.00 0.00 C ATOM 798 O VAL A 51 2.239 -1.392 -2.487 1.00 0.00 O ATOM 799 CB VAL A 51 1.167 -1.354 -5.492 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.235 -1.694 -6.637 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.967 0.084 -5.084 1.00 0.00 C ATOM 0 H VAL A 51 -0.305 -1.041 -3.172 1.00 0.00 H new ATOM 0 HA VAL A 51 0.822 -3.316 -4.667 1.00 0.00 H new ATOM 0 HB VAL A 51 2.196 -1.488 -5.827 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.416 -1.013 -7.468 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.416 -2.719 -6.961 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.799 -1.596 -6.306 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.132 0.733 -5.944 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.050 0.220 -4.717 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.674 0.340 -4.295 1.00 0.00 H new ATOM 811 N LEU A 52 3.073 -3.165 -3.592 1.00 0.00 N ATOM 812 CA LEU A 52 4.305 -3.210 -2.828 1.00 0.00 C ATOM 813 C LEU A 52 5.447 -2.659 -3.666 1.00 0.00 C ATOM 814 O LEU A 52 5.588 -3.009 -4.839 1.00 0.00 O ATOM 815 CB LEU A 52 4.609 -4.645 -2.396 1.00 0.00 C ATOM 816 CG LEU A 52 3.518 -5.307 -1.554 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.879 -6.748 -1.255 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.301 -4.537 -0.261 1.00 0.00 C ATOM 0 H LEU A 52 2.989 -3.898 -4.296 1.00 0.00 H new ATOM 0 HA LEU A 52 4.192 -2.597 -1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.777 -5.250 -3.287 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.539 -4.649 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 52 2.589 -5.294 -2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.091 -7.203 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.987 -7.298 -2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.819 -6.781 -0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.521 -5.023 0.325 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.228 -4.520 0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.998 -3.516 -0.492 1.00 0.00 H new ATOM 830 N THR A 53 6.246 -1.791 -3.074 1.00 0.00 N ATOM 831 CA THR A 53 7.334 -1.155 -3.793 1.00 0.00 C ATOM 832 C THR A 53 8.453 -0.778 -2.827 1.00 0.00 C ATOM 833 O THR A 53 8.355 -1.024 -1.625 1.00 0.00 O ATOM 834 CB THR A 53 6.831 0.099 -4.549 1.00 0.00 C ATOM 835 OG1 THR A 53 7.852 0.602 -5.425 1.00 0.00 O ATOM 836 CG2 THR A 53 6.407 1.194 -3.577 1.00 0.00 C ATOM 0 H THR A 53 6.162 -1.510 -2.097 1.00 0.00 H new ATOM 0 HA THR A 53 7.724 -1.862 -4.525 1.00 0.00 H new ATOM 0 HB THR A 53 5.964 -0.197 -5.140 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.518 1.393 -5.897 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.058 2.062 -4.136 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.602 0.825 -2.942 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.257 1.479 -2.957 1.00 0.00 H new ATOM 844 N ILE A 54 9.513 -0.194 -3.358 1.00 0.00 N ATOM 845 CA ILE A 54 10.640 0.234 -2.552 1.00 0.00 C ATOM 846 C ILE A 54 10.452 1.683 -2.111 1.00 0.00 C ATOM 847 O ILE A 54 10.135 2.555 -2.923 1.00 0.00 O ATOM 848 CB ILE A 54 11.970 0.039 -3.332 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.710 -1.182 -2.781 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.862 1.278 -3.293 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.965 -1.535 -3.545 1.00 0.00 C ATOM 0 H ILE A 54 9.616 -0.004 -4.355 1.00 0.00 H new ATOM 0 HA ILE A 54 10.692 -0.383 -1.655 1.00 0.00 H new ATOM 0 HB ILE A 54 11.720 -0.125 -4.380 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.971 -0.996 -1.739 1.00 0.00 H new ATOM 0 HG13 ILE A 54 12.036 -2.039 -2.793 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.777 1.085 -3.853 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.334 2.121 -3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.113 1.513 -2.259 1.00 0.00 H new ATOM 0 HD11 ILE A 54 14.432 -2.410 -3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.710 -1.754 -4.582 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.660 -0.696 -3.512 1.00 0.00 H new ATOM 863 N CYS A 55 10.597 1.923 -0.810 1.00 0.00 N ATOM 864 CA CYS A 55 10.478 3.269 -0.271 1.00 0.00 C ATOM 865 C CYS A 55 11.705 4.089 -0.648 1.00 0.00 C ATOM 866 O CYS A 55 12.726 3.518 -1.035 1.00 0.00 O ATOM 867 CB CYS A 55 10.287 3.247 1.257 1.00 0.00 C ATOM 868 SG CYS A 55 11.734 2.720 2.219 1.00 0.00 S ATOM 0 H CYS A 55 10.796 1.204 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 55 9.593 3.734 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.000 4.246 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.455 2.583 1.492 1.00 0.00 H new ATOM 0 HG CYS A 55 12.212 1.620 1.717 1.00 0.00 H new ATOM 873 N GLU A 56 11.610 5.407 -0.543 1.00 0.00 N ATOM 874 CA GLU A 56 12.712 6.288 -0.910 1.00 0.00 C ATOM 875 C GLU A 56 13.987 5.879 -0.174 1.00 0.00 C ATOM 876 O GLU A 56 15.072 5.866 -0.749 1.00 0.00 O ATOM 877 CB GLU A 56 12.340 7.731 -0.561 1.00 0.00 C ATOM 878 CG GLU A 56 13.285 8.774 -1.123 1.00 0.00 C ATOM 879 CD GLU A 56 13.178 8.898 -2.627 1.00 0.00 C ATOM 880 OE1 GLU A 56 14.028 8.332 -3.337 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.239 9.565 -3.109 1.00 0.00 O ATOM 0 H GLU A 56 10.779 5.892 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 56 12.895 6.209 -1.982 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.334 7.933 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.309 7.833 0.524 1.00 0.00 H new ATOM 0 HG2 GLU A 56 13.070 9.740 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.309 8.515 -0.854 1.00 0.00 H new ATOM 888 N ASP A 57 13.836 5.509 1.093 1.00 0.00 N ATOM 889 CA ASP A 57 14.967 5.091 1.913 1.00 0.00 C ATOM 890 C ASP A 57 15.612 3.824 1.359 1.00 0.00 C ATOM 891 O ASP A 57 16.834 3.748 1.232 1.00 0.00 O ATOM 892 CB ASP A 57 14.527 4.872 3.356 1.00 0.00 C ATOM 893 CG ASP A 57 15.667 4.416 4.239 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.635 5.186 4.415 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.595 3.291 4.777 1.00 0.00 O ATOM 0 H ASP A 57 12.938 5.490 1.576 1.00 0.00 H new ATOM 0 HA ASP A 57 15.711 5.888 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.112 5.799 3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.730 4.129 3.382 1.00 0.00 H new ATOM 900 N CYS A 58 14.787 2.834 1.021 1.00 0.00 N ATOM 901 CA CYS A 58 15.282 1.624 0.370 1.00 0.00 C ATOM 902 C CYS A 58 15.998 1.983 -0.923 1.00 0.00 C ATOM 903 O CYS A 58 17.121 1.558 -1.154 1.00 0.00 O ATOM 904 CB CYS A 58 14.144 0.653 0.058 1.00 0.00 C ATOM 905 SG CYS A 58 13.654 -0.405 1.431 1.00 0.00 S ATOM 0 H CYS A 58 13.780 2.846 1.186 1.00 0.00 H new ATOM 0 HA CYS A 58 15.975 1.139 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.276 1.226 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.443 0.022 -0.779 1.00 0.00 H new ATOM 0 HG CYS A 58 12.357 -0.470 1.487 1.00 0.00 H new ATOM 910 N GLN A 59 15.327 2.780 -1.744 1.00 0.00 N ATOM 911 CA GLN A 59 15.887 3.293 -2.990 1.00 0.00 C ATOM 912 C GLN A 59 17.243 3.950 -2.757 1.00 0.00 C ATOM 913 O GLN A 59 18.191 3.734 -3.513 1.00 0.00 O ATOM 914 CB GLN A 59 14.904 4.304 -3.598 1.00 0.00 C ATOM 915 CG GLN A 59 15.518 5.250 -4.620 1.00 0.00 C ATOM 916 CD GLN A 59 16.114 4.535 -5.811 1.00 0.00 C ATOM 917 OE1 GLN A 59 15.542 3.402 -6.164 1.00 0.00 O flip ATOM 918 NE2 GLN A 59 17.082 5.006 -6.411 1.00 0.00 N flip ATOM 0 H GLN A 59 14.373 3.091 -1.564 1.00 0.00 H new ATOM 0 HA GLN A 59 16.039 2.462 -3.678 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.089 3.758 -4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.466 4.894 -2.793 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.754 5.945 -4.967 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.293 5.844 -4.136 1.00 0.00 H new ATOM 0 HE21 GLN A 59 17.494 5.887 -6.103 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.471 4.515 -7.216 1.00 0.00 H new ATOM 927 N GLU A 60 17.331 4.740 -1.707 1.00 0.00 N ATOM 928 CA GLU A 60 18.535 5.462 -1.406 1.00 0.00 C ATOM 929 C GLU A 60 19.663 4.534 -0.998 1.00 0.00 C ATOM 930 O GLU A 60 20.791 4.659 -1.483 1.00 0.00 O ATOM 931 CB GLU A 60 18.266 6.445 -0.283 1.00 0.00 C ATOM 932 CG GLU A 60 18.025 7.860 -0.733 1.00 0.00 C ATOM 933 CD GLU A 60 17.919 8.819 0.431 1.00 0.00 C ATOM 934 OE1 GLU A 60 18.955 9.396 0.818 1.00 0.00 O ATOM 935 OE2 GLU A 60 16.806 8.996 0.967 1.00 0.00 O ATOM 0 H GLU A 60 16.570 4.895 -1.045 1.00 0.00 H new ATOM 0 HA GLU A 60 18.842 5.989 -2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.397 6.104 0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.114 6.435 0.402 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.838 8.175 -1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.108 7.901 -1.320 1.00 0.00 H new ATOM 942 N ALA A 61 19.348 3.599 -0.114 1.00 0.00 N ATOM 943 CA ALA A 61 20.334 2.663 0.390 1.00 0.00 C ATOM 944 C ALA A 61 20.752 1.758 -0.736 1.00 0.00 C ATOM 945 O ALA A 61 21.890 1.324 -0.822 1.00 0.00 O ATOM 946 CB ALA A 61 19.762 1.856 1.542 1.00 0.00 C ATOM 0 H ALA A 61 18.411 3.471 0.269 1.00 0.00 H new ATOM 0 HA ALA A 61 21.201 3.206 0.766 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.516 1.159 1.908 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.469 2.529 2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.890 1.300 1.199 1.00 0.00 H new ATOM 952 N LEU A 62 19.795 1.510 -1.601 1.00 0.00 N ATOM 953 CA LEU A 62 19.967 0.692 -2.763 1.00 0.00 C ATOM 954 C LEU A 62 21.027 1.258 -3.697 1.00 0.00 C ATOM 955 O LEU A 62 21.992 0.581 -4.053 1.00 0.00 O ATOM 956 CB LEU A 62 18.634 0.624 -3.484 1.00 0.00 C ATOM 957 CG LEU A 62 18.203 -0.776 -3.828 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.588 -1.466 -2.618 1.00 0.00 C ATOM 959 CD2 LEU A 62 17.255 -0.783 -5.015 1.00 0.00 C ATOM 0 H LEU A 62 18.852 1.886 -1.506 1.00 0.00 H new ATOM 0 HA LEU A 62 20.301 -0.300 -2.457 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.870 1.087 -2.860 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.696 1.211 -4.400 1.00 0.00 H new ATOM 0 HG LEU A 62 19.089 -1.341 -4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 62 17.284 -2.477 -2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 62 18.322 -1.513 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.717 -0.903 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.961 -1.808 -5.240 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.369 -0.195 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.754 -0.350 -5.882 1.00 0.00 H new ATOM 971 N ASP A 63 20.825 2.497 -4.110 1.00 0.00 N ATOM 972 CA ASP A 63 21.753 3.163 -5.015 1.00 0.00 C ATOM 973 C ASP A 63 23.093 3.423 -4.331 1.00 0.00 C ATOM 974 O ASP A 63 24.140 3.418 -4.975 1.00 0.00 O ATOM 975 CB ASP A 63 21.159 4.472 -5.529 1.00 0.00 C ATOM 976 CG ASP A 63 22.030 5.119 -6.587 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.055 4.608 -7.730 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.688 6.137 -6.282 1.00 0.00 O ATOM 0 H ASP A 63 20.025 3.066 -3.834 1.00 0.00 H new ATOM 0 HA ASP A 63 21.925 2.501 -5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 63 20.169 4.282 -5.943 1.00 0.00 H new ATOM 0 HB3 ASP A 63 21.029 5.162 -4.695 1.00 0.00 H new