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 -69:sc= 1.55 USER MOD Set 1.2: A 10 CYS SG : rot 158:sc= 0.311 USER MOD Set 1.3: A 55 CYS SG : rot -55:sc= 0.993 USER MOD Set 1.4: A 58 CYS SG : rot 138:sc= 0.983 USER MOD Set 2.1: A 6 TYR OH : rot 30:sc= 0 USER MOD Set 2.2: A 13 LYS NZ :NH3+ -117:sc= -0.492! (180deg=-1.13!) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot -25:sc= 0.332 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0675 F(o=-2.2!,f=-0.068) USER MOD Single : A 38 ASN : amide:sc= -0.286 K(o=-0.29,f=-1.3!) USER MOD Single : A 40 MET CE :methyl -148:sc= -0.153 (180deg=-0.701) USER MOD Single : A 50 HIS : no HE2:sc= -0.247 X(o=-0.25,f=-0.35) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 59 GLN : amide:sc= -0.469 K(o=-0.47,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.256 3.696 -6.762 1.00 0.00 N ATOM 59 CA LEU A 3 -2.771 2.550 -6.018 1.00 0.00 C ATOM 60 C LEU A 3 -2.272 3.019 -4.666 1.00 0.00 C ATOM 61 O LEU A 3 -1.916 4.185 -4.499 1.00 0.00 O ATOM 62 CB LEU A 3 -1.621 1.809 -6.732 1.00 0.00 C ATOM 63 CG LEU A 3 -1.764 1.551 -8.231 1.00 0.00 C ATOM 64 CD1 LEU A 3 -1.596 2.837 -8.994 1.00 0.00 C ATOM 65 CD2 LEU A 3 -0.735 0.532 -8.697 1.00 0.00 C ATOM 0 HA LEU A 3 -3.604 1.853 -5.924 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.706 2.381 -6.576 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.484 0.847 -6.238 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.760 1.151 -8.421 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.700 2.643 -10.062 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.359 3.549 -8.679 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.608 3.252 -8.795 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.852 0.360 -9.767 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.268 0.910 -8.497 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.883 -0.406 -8.161 1.00 0.00 H new ATOM 77 N HIS A 4 -2.252 2.118 -3.709 1.00 0.00 N ATOM 78 CA HIS A 4 -1.739 2.428 -2.385 1.00 0.00 C ATOM 79 C HIS A 4 -0.336 1.859 -2.247 1.00 0.00 C ATOM 80 O HIS A 4 -0.121 0.654 -2.404 1.00 0.00 O ATOM 81 CB HIS A 4 -2.635 1.855 -1.284 1.00 0.00 C ATOM 82 CG HIS A 4 -4.041 2.388 -1.275 1.00 0.00 C ATOM 83 ND1 HIS A 4 -5.119 1.651 -0.834 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.539 3.604 -1.619 1.00 0.00 C ATOM 85 CE1 HIS A 4 -6.215 2.386 -0.904 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.891 3.574 -1.376 1.00 0.00 N ATOM 0 H HIS A 4 -2.585 1.160 -3.820 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.722 3.512 -2.271 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.673 0.771 -1.393 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.176 2.062 -0.317 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.977 4.439 -2.011 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.208 2.068 -0.622 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.539 4.346 -1.535 1.00 0.00 H new ATOM 95 N TYR A 5 0.604 2.725 -1.934 1.00 0.00 N ATOM 96 CA TYR A 5 2.007 2.346 -1.868 1.00 0.00 C ATOM 97 C TYR A 5 2.402 1.892 -0.472 1.00 0.00 C ATOM 98 O TYR A 5 2.258 2.635 0.498 1.00 0.00 O ATOM 99 CB TYR A 5 2.899 3.514 -2.287 1.00 0.00 C ATOM 100 CG TYR A 5 3.217 3.582 -3.770 1.00 0.00 C ATOM 101 CD1 TYR A 5 2.413 2.959 -4.715 1.00 0.00 C ATOM 102 CD2 TYR A 5 4.330 4.284 -4.220 1.00 0.00 C ATOM 103 CE1 TYR A 5 2.710 3.027 -6.064 1.00 0.00 C ATOM 104 CE2 TYR A 5 4.633 4.356 -5.564 1.00 0.00 C ATOM 105 CZ TYR A 5 3.820 3.727 -6.484 1.00 0.00 C ATOM 106 OH TYR A 5 4.127 3.795 -7.825 1.00 0.00 O ATOM 0 H TYR A 5 0.424 3.706 -1.719 1.00 0.00 H new ATOM 0 HA TYR A 5 2.146 1.512 -2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.415 4.445 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.836 3.453 -1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.540 2.412 -4.391 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.968 4.781 -3.505 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.075 2.534 -6.785 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.504 4.903 -5.895 1.00 0.00 H new ATOM 0 HH TYR A 5 4.940 4.328 -7.948 1.00 0.00 H new ATOM 116 N TYR A 6 2.901 0.673 -0.385 1.00 0.00 N ATOM 117 CA TYR A 6 3.449 0.137 0.850 1.00 0.00 C ATOM 118 C TYR A 6 4.803 -0.483 0.536 1.00 0.00 C ATOM 119 O TYR A 6 4.968 -1.111 -0.504 1.00 0.00 O ATOM 120 CB TYR A 6 2.491 -0.893 1.456 1.00 0.00 C ATOM 121 CG TYR A 6 1.113 -0.331 1.713 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.018 -0.726 0.956 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.912 0.613 2.704 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.240 -0.195 1.185 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.339 1.145 2.940 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.411 0.742 2.182 1.00 0.00 C ATOM 127 OH TYR A 6 -2.655 1.284 2.424 1.00 0.00 O ATOM 0 H TYR A 6 2.938 0.024 -1.171 1.00 0.00 H new ATOM 0 HA TYR A 6 3.575 0.930 1.587 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.410 -1.747 0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.908 -1.263 2.393 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.150 -1.460 0.175 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.749 0.939 3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.081 -0.512 0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.475 1.878 3.721 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.347 0.629 2.195 1.00 0.00 H new ATOM 137 N CYS A 7 5.784 -0.270 1.393 1.00 0.00 N ATOM 138 CA CYS A 7 7.134 -0.687 1.072 1.00 0.00 C ATOM 139 C CYS A 7 7.341 -2.164 1.259 1.00 0.00 C ATOM 140 O CYS A 7 6.821 -2.773 2.190 1.00 0.00 O ATOM 141 CB CYS A 7 8.201 0.052 1.875 1.00 0.00 C ATOM 142 SG CYS A 7 9.855 -0.332 1.227 1.00 0.00 S ATOM 0 H CYS A 7 5.674 0.181 2.301 1.00 0.00 H new ATOM 0 HA CYS A 7 7.249 -0.433 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.024 1.126 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.139 -0.234 2.925 1.00 0.00 H new ATOM 0 HG CYS A 7 10.145 -1.573 1.485 1.00 0.00 H new ATOM 147 N ARG A 8 8.130 -2.719 0.359 1.00 0.00 N ATOM 148 CA ARG A 8 8.617 -4.062 0.509 1.00 0.00 C ATOM 149 C ARG A 8 9.672 -4.086 1.618 1.00 0.00 C ATOM 150 O ARG A 8 10.610 -3.284 1.634 1.00 0.00 O ATOM 151 CB ARG A 8 9.191 -4.587 -0.810 1.00 0.00 C ATOM 152 CG ARG A 8 10.459 -3.887 -1.245 1.00 0.00 C ATOM 153 CD ARG A 8 11.019 -4.482 -2.517 1.00 0.00 C ATOM 154 NE ARG A 8 12.371 -4.003 -2.761 1.00 0.00 N ATOM 155 CZ ARG A 8 13.084 -4.289 -3.851 1.00 0.00 C ATOM 156 NH1 ARG A 8 12.559 -5.032 -4.817 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.332 -3.845 -3.966 1.00 0.00 N ATOM 0 H ARG A 8 8.446 -2.249 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 8 7.791 -4.718 0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.392 -5.654 -0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.440 -4.477 -1.592 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.255 -2.827 -1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.204 -3.957 -0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.021 -5.570 -2.445 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.378 -4.220 -3.359 1.00 0.00 H new ATOM 0 HE ARG A 8 12.802 -3.410 -2.052 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.607 -5.387 -4.727 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.108 -5.249 -5.649 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.745 -3.285 -3.220 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.877 -4.064 -4.800 1.00 0.00 H new ATOM 171 N HIS A 9 9.418 -4.942 2.581 1.00 0.00 N ATOM 172 CA HIS A 9 10.313 -5.224 3.719 1.00 0.00 C ATOM 173 C HIS A 9 10.044 -4.263 4.874 1.00 0.00 C ATOM 174 O HIS A 9 9.998 -4.676 6.030 1.00 0.00 O ATOM 175 CB HIS A 9 11.805 -5.195 3.327 1.00 0.00 C ATOM 176 CG HIS A 9 12.742 -5.528 4.461 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.546 -4.592 5.078 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.005 -6.705 5.081 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.258 -5.176 6.022 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.950 -6.457 6.048 1.00 0.00 N ATOM 0 H HIS A 9 8.557 -5.488 2.610 1.00 0.00 H new ATOM 0 HA HIS A 9 10.090 -6.240 4.044 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.970 -5.901 2.513 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.051 -4.204 2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.555 -7.661 4.856 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.974 -4.686 6.666 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.347 -7.151 6.682 1.00 0.00 H new ATOM 189 N CYS A 10 9.868 -2.987 4.568 1.00 0.00 N ATOM 190 CA CYS A 10 9.552 -2.006 5.601 1.00 0.00 C ATOM 191 C CYS A 10 8.080 -2.066 5.981 1.00 0.00 C ATOM 192 O CYS A 10 7.721 -2.013 7.159 1.00 0.00 O ATOM 193 CB CYS A 10 9.863 -0.591 5.129 1.00 0.00 C ATOM 194 SG CYS A 10 11.565 -0.303 4.637 1.00 0.00 S ATOM 0 H CYS A 10 9.937 -2.607 3.624 1.00 0.00 H new ATOM 0 HA CYS A 10 10.168 -2.250 6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.214 -0.356 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.611 0.105 5.929 1.00 0.00 H new ATOM 0 HG CYS A 10 11.620 0.730 3.850 1.00 0.00 H new ATOM 199 N GLY A 11 7.235 -2.179 4.965 1.00 0.00 N ATOM 200 CA GLY A 11 5.806 -2.082 5.165 1.00 0.00 C ATOM 201 C GLY A 11 5.348 -0.643 5.277 1.00 0.00 C ATOM 202 O GLY A 11 4.196 -0.376 5.615 1.00 0.00 O ATOM 0 H GLY A 11 7.519 -2.338 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.290 -2.564 4.335 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.528 -2.623 6.070 1.00 0.00 H new ATOM 206 N VAL A 12 6.248 0.295 4.983 1.00 0.00 N ATOM 207 CA VAL A 12 5.939 1.704 5.122 1.00 0.00 C ATOM 208 C VAL A 12 5.066 2.218 3.993 1.00 0.00 C ATOM 209 O VAL A 12 5.263 1.887 2.830 1.00 0.00 O ATOM 210 CB VAL A 12 7.208 2.575 5.263 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.216 2.282 4.179 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.861 4.038 5.220 1.00 0.00 C ATOM 0 H VAL A 12 7.191 0.098 4.649 1.00 0.00 H new ATOM 0 HA VAL A 12 5.371 1.790 6.049 1.00 0.00 H new ATOM 0 HB VAL A 12 7.650 2.328 6.228 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.092 2.916 4.316 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.514 1.235 4.233 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.771 2.483 3.204 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.770 4.631 5.321 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.380 4.270 4.270 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.181 4.275 6.038 1.00 0.00 H new ATOM 222 N LYS A 13 4.096 3.030 4.374 1.00 0.00 N ATOM 223 CA LYS A 13 3.152 3.616 3.439 1.00 0.00 C ATOM 224 C LYS A 13 3.846 4.709 2.628 1.00 0.00 C ATOM 225 O LYS A 13 3.969 5.845 3.083 1.00 0.00 O ATOM 226 CB LYS A 13 1.950 4.200 4.201 1.00 0.00 C ATOM 227 CG LYS A 13 1.416 3.292 5.306 1.00 0.00 C ATOM 228 CD LYS A 13 0.280 3.945 6.092 1.00 0.00 C ATOM 229 CE LYS A 13 -1.048 3.886 5.350 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.715 2.564 5.498 1.00 0.00 N ATOM 0 H LYS A 13 3.940 3.303 5.344 1.00 0.00 H new ATOM 0 HA LYS A 13 2.791 2.844 2.760 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.239 5.156 4.638 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.147 4.403 3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.062 2.359 4.868 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.227 3.037 5.988 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.177 3.448 7.056 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.534 4.985 6.295 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.708 4.668 5.726 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.881 4.091 4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.797 2.110 4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.151 1.960 6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.664 2.697 5.902 1.00 0.00 H new ATOM 244 N VAL A 14 4.303 4.363 1.432 1.00 0.00 N ATOM 245 CA VAL A 14 5.049 5.302 0.599 1.00 0.00 C ATOM 246 C VAL A 14 4.094 6.206 -0.165 1.00 0.00 C ATOM 247 O VAL A 14 4.508 7.169 -0.801 1.00 0.00 O ATOM 248 CB VAL A 14 5.963 4.599 -0.436 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.313 5.288 -0.510 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.136 3.118 -0.145 1.00 0.00 C ATOM 0 H VAL A 14 4.172 3.441 1.016 1.00 0.00 H new ATOM 0 HA VAL A 14 5.675 5.875 1.283 1.00 0.00 H new ATOM 0 HB VAL A 14 5.469 4.679 -1.404 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.941 4.780 -1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.175 6.327 -0.809 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.794 5.252 0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.785 2.672 -0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.584 2.991 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.163 2.627 -0.167 1.00 0.00 H new ATOM 260 N GLY A 15 2.819 5.879 -0.110 1.00 0.00 N ATOM 261 CA GLY A 15 1.830 6.633 -0.840 1.00 0.00 C ATOM 262 C GLY A 15 0.443 6.291 -0.375 1.00 0.00 C ATOM 263 O GLY A 15 -0.251 5.478 -0.988 1.00 0.00 O ATOM 0 H GLY A 15 2.448 5.098 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.009 7.700 -0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.922 6.425 -1.906 1.00 0.00 H new ATOM 515 N THR A 33 -13.601 -13.935 -0.322 1.00 0.00 N ATOM 516 CA THR A 33 -14.939 -14.491 -0.199 1.00 0.00 C ATOM 517 C THR A 33 -15.800 -14.067 -1.378 1.00 0.00 C ATOM 518 O THR A 33 -15.310 -13.436 -2.316 1.00 0.00 O ATOM 519 CB THR A 33 -15.629 -14.031 1.102 1.00 0.00 C ATOM 520 OG1 THR A 33 -15.367 -12.638 1.324 1.00 0.00 O ATOM 521 CG2 THR A 33 -15.169 -14.848 2.301 1.00 0.00 C ATOM 0 HA THR A 33 -14.833 -15.576 -0.180 1.00 0.00 H new ATOM 0 HB THR A 33 -16.702 -14.188 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 33 -14.529 -12.388 0.881 1.00 0.00 H new ATOM 0 HG21 THR A 33 -15.677 -14.495 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 33 -15.408 -15.899 2.139 1.00 0.00 H new ATOM 0 HG23 THR A 33 -14.092 -14.736 2.426 1.00 0.00 H new ATOM 529 N ASN A 34 -17.086 -14.391 -1.324 1.00 0.00 N ATOM 530 CA ASN A 34 -18.017 -13.927 -2.345 1.00 0.00 C ATOM 531 C ASN A 34 -18.171 -12.415 -2.235 1.00 0.00 C ATOM 532 O ASN A 34 -18.430 -11.729 -3.225 1.00 0.00 O ATOM 533 CB ASN A 34 -19.380 -14.620 -2.215 1.00 0.00 C ATOM 534 CG ASN A 34 -19.351 -16.082 -2.637 1.00 0.00 C ATOM 535 OD1 ASN A 34 -18.222 -16.750 -2.437 1.00 0.00 O flip ATOM 536 ND2 ASN A 34 -20.343 -16.615 -3.133 1.00 0.00 N flip ATOM 0 H ASN A 34 -17.505 -14.966 -0.593 1.00 0.00 H new ATOM 0 HA ASN A 34 -17.616 -14.181 -3.326 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -19.717 -14.554 -1.181 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -20.111 -14.087 -2.823 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -21.196 -16.074 -3.274 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -20.312 -17.598 -3.403 1.00 0.00 H new ATOM 543 N GLU A 35 -17.984 -11.908 -1.019 1.00 0.00 N ATOM 544 CA GLU A 35 -18.007 -10.471 -0.757 1.00 0.00 C ATOM 545 C GLU A 35 -16.976 -9.774 -1.622 1.00 0.00 C ATOM 546 O GLU A 35 -17.291 -8.868 -2.392 1.00 0.00 O ATOM 547 CB GLU A 35 -17.669 -10.206 0.709 1.00 0.00 C ATOM 548 CG GLU A 35 -18.464 -11.055 1.673 1.00 0.00 C ATOM 549 CD GLU A 35 -18.130 -10.762 3.120 1.00 0.00 C ATOM 550 OE1 GLU A 35 -18.331 -9.611 3.561 1.00 0.00 O ATOM 551 OE2 GLU A 35 -17.665 -11.683 3.825 1.00 0.00 O ATOM 0 H GLU A 35 -17.813 -12.478 -0.191 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.003 -10.091 -0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -16.606 -10.389 0.867 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -17.848 -9.154 0.931 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -19.528 -10.885 1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -18.273 -12.108 1.466 1.00 0.00 H new ATOM 558 N GLU A 36 -15.745 -10.245 -1.489 1.00 0.00 N ATOM 559 CA GLU A 36 -14.609 -9.702 -2.224 1.00 0.00 C ATOM 560 C GLU A 36 -14.879 -9.631 -3.725 1.00 0.00 C ATOM 561 O GLU A 36 -14.579 -8.623 -4.368 1.00 0.00 O ATOM 562 CB GLU A 36 -13.391 -10.576 -1.963 1.00 0.00 C ATOM 563 CG GLU A 36 -12.213 -10.286 -2.869 1.00 0.00 C ATOM 564 CD GLU A 36 -11.213 -11.412 -2.863 1.00 0.00 C ATOM 565 OE1 GLU A 36 -10.177 -11.292 -2.183 1.00 0.00 O ATOM 566 OE2 GLU A 36 -11.477 -12.443 -3.513 1.00 0.00 O ATOM 0 H GLU A 36 -15.504 -11.017 -0.867 1.00 0.00 H new ATOM 0 HA GLU A 36 -14.433 -8.684 -1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.079 -10.445 -0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.676 -11.621 -2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -12.569 -10.121 -3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.726 -9.365 -2.548 1.00 0.00 H new ATOM 573 N ARG A 37 -15.456 -10.698 -4.267 1.00 0.00 N ATOM 574 CA ARG A 37 -15.715 -10.797 -5.702 1.00 0.00 C ATOM 575 C ARG A 37 -16.567 -9.632 -6.202 1.00 0.00 C ATOM 576 O ARG A 37 -16.353 -9.129 -7.302 1.00 0.00 O ATOM 577 CB ARG A 37 -16.406 -12.121 -6.030 1.00 0.00 C ATOM 578 CG ARG A 37 -15.578 -13.345 -5.678 1.00 0.00 C ATOM 579 CD ARG A 37 -16.309 -14.631 -6.022 1.00 0.00 C ATOM 580 NE ARG A 37 -15.540 -15.815 -5.647 1.00 0.00 N ATOM 581 CZ ARG A 37 -16.063 -17.030 -5.502 1.00 0.00 C ATOM 582 NH1 ARG A 37 -17.357 -17.231 -5.721 1.00 0.00 N ATOM 583 NH2 ARG A 37 -15.289 -18.045 -5.145 1.00 0.00 N ATOM 0 H ARG A 37 -15.756 -11.513 -3.731 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.752 -10.756 -6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -17.354 -12.168 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.640 -12.145 -7.094 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.630 -13.310 -6.214 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -15.343 -13.333 -4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -17.272 -14.648 -5.512 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.514 -14.656 -7.092 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.539 -15.703 -5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.954 -16.453 -6.001 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.754 -18.164 -5.609 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.293 -17.894 -4.982 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.689 -18.977 -5.034 1.00 0.00 H new ATOM 597 N ASN A 38 -17.515 -9.193 -5.380 1.00 0.00 N ATOM 598 CA ASN A 38 -18.412 -8.105 -5.758 1.00 0.00 C ATOM 599 C ASN A 38 -17.626 -6.806 -5.929 1.00 0.00 C ATOM 600 O ASN A 38 -17.832 -6.063 -6.889 1.00 0.00 O ATOM 601 CB ASN A 38 -19.515 -7.936 -4.704 1.00 0.00 C ATOM 602 CG ASN A 38 -20.644 -7.011 -5.145 1.00 0.00 C ATOM 603 OD1 ASN A 38 -20.437 -6.047 -5.880 1.00 0.00 O ATOM 604 ND2 ASN A 38 -21.857 -7.310 -4.706 1.00 0.00 N ATOM 0 H ASN A 38 -17.682 -9.573 -4.448 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.881 -8.351 -6.711 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -19.931 -8.915 -4.465 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -19.073 -7.545 -3.787 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -22.654 -6.733 -4.977 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -21.995 -8.117 -4.097 1.00 0.00 H new ATOM 611 N ASP A 39 -16.701 -6.556 -5.013 1.00 0.00 N ATOM 612 CA ASP A 39 -15.901 -5.333 -5.045 1.00 0.00 C ATOM 613 C ASP A 39 -14.818 -5.416 -6.114 1.00 0.00 C ATOM 614 O ASP A 39 -14.509 -4.425 -6.778 1.00 0.00 O ATOM 615 CB ASP A 39 -15.265 -5.082 -3.679 1.00 0.00 C ATOM 616 CG ASP A 39 -14.466 -3.793 -3.630 1.00 0.00 C ATOM 617 OD1 ASP A 39 -13.238 -3.842 -3.837 1.00 0.00 O ATOM 618 OD2 ASP A 39 -15.069 -2.723 -3.376 1.00 0.00 O ATOM 0 H ASP A 39 -16.484 -7.182 -4.237 1.00 0.00 H new ATOM 0 HA ASP A 39 -16.563 -4.503 -5.290 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -16.047 -5.049 -2.920 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -14.613 -5.918 -3.428 1.00 0.00 H new ATOM 623 N MET A 40 -14.250 -6.607 -6.272 1.00 0.00 N ATOM 624 CA MET A 40 -13.197 -6.837 -7.256 1.00 0.00 C ATOM 625 C MET A 40 -13.719 -6.643 -8.672 1.00 0.00 C ATOM 626 O MET A 40 -13.047 -6.050 -9.517 1.00 0.00 O ATOM 627 CB MET A 40 -12.623 -8.250 -7.109 1.00 0.00 C ATOM 628 CG MET A 40 -11.518 -8.564 -8.108 1.00 0.00 C ATOM 629 SD MET A 40 -10.918 -10.259 -7.981 1.00 0.00 S ATOM 630 CE MET A 40 -10.306 -10.277 -6.299 1.00 0.00 C ATOM 0 H MET A 40 -14.503 -7.432 -5.728 1.00 0.00 H new ATOM 0 HA MET A 40 -12.408 -6.108 -7.072 1.00 0.00 H new ATOM 0 HB2 MET A 40 -12.233 -8.372 -6.098 1.00 0.00 H new ATOM 0 HB3 MET A 40 -13.428 -8.975 -7.230 1.00 0.00 H new ATOM 0 HG2 MET A 40 -11.888 -8.390 -9.118 1.00 0.00 H new ATOM 0 HG3 MET A 40 -10.687 -7.877 -7.950 1.00 0.00 H new ATOM 0 HE1 MET A 40 -9.454 -10.953 -6.229 1.00 0.00 H new ATOM 0 HE2 MET A 40 -9.996 -9.272 -6.014 1.00 0.00 H new ATOM 0 HE3 MET A 40 -11.095 -10.617 -5.628 1.00 0.00 H new ATOM 761 N VAL A 49 -5.370 -0.894 -4.560 1.00 0.00 N ATOM 762 CA VAL A 49 -4.215 -1.525 -5.180 1.00 0.00 C ATOM 763 C VAL A 49 -3.035 -1.496 -4.217 1.00 0.00 C ATOM 764 O VAL A 49 -2.302 -0.516 -4.141 1.00 0.00 O ATOM 765 CB VAL A 49 -3.818 -0.864 -6.512 1.00 0.00 C ATOM 766 CG1 VAL A 49 -2.940 -1.810 -7.312 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.049 -0.466 -7.313 1.00 0.00 C ATOM 0 HA VAL A 49 -4.493 -2.555 -5.405 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.256 0.045 -6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.661 -1.338 -8.254 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.040 -2.041 -6.742 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.487 -2.730 -7.515 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.739 -0.001 -8.249 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.646 -1.353 -7.528 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.645 0.242 -6.737 1.00 0.00 H new ATOM 777 N HIS A 50 -2.882 -2.581 -3.474 1.00 0.00 N ATOM 778 CA HIS A 50 -1.843 -2.707 -2.462 1.00 0.00 C ATOM 779 C HIS A 50 -0.538 -3.141 -3.114 1.00 0.00 C ATOM 780 O HIS A 50 -0.286 -4.331 -3.284 1.00 0.00 O ATOM 781 CB HIS A 50 -2.294 -3.735 -1.414 1.00 0.00 C ATOM 782 CG HIS A 50 -1.402 -3.872 -0.213 1.00 0.00 C ATOM 783 ND1 HIS A 50 -1.815 -3.550 1.061 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.139 -4.347 -0.086 1.00 0.00 C ATOM 785 CE1 HIS A 50 -0.848 -3.820 1.917 1.00 0.00 C ATOM 786 NE2 HIS A 50 0.181 -4.305 1.248 1.00 0.00 N ATOM 0 H HIS A 50 -3.478 -3.404 -3.556 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.677 -1.747 -1.974 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.293 -3.465 -1.073 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.374 -4.709 -1.897 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.727 -3.163 1.305 1.00 0.00 H new ATOM 0 HD2 HIS A 50 0.498 -4.694 -0.886 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -0.891 -3.669 2.986 1.00 0.00 H new ATOM 795 N VAL A 51 0.281 -2.176 -3.486 1.00 0.00 N ATOM 796 CA VAL A 51 1.539 -2.467 -4.153 1.00 0.00 C ATOM 797 C VAL A 51 2.709 -2.331 -3.196 1.00 0.00 C ATOM 798 O VAL A 51 2.786 -1.374 -2.424 1.00 0.00 O ATOM 799 CB VAL A 51 1.772 -1.555 -5.375 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.957 -2.031 -6.561 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.435 -0.115 -5.050 1.00 0.00 C ATOM 0 H VAL A 51 0.099 -1.183 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 51 1.473 -3.498 -4.501 1.00 0.00 H new ATOM 0 HB VAL A 51 2.829 -1.608 -5.635 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.136 -1.374 -7.412 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.251 -3.048 -6.820 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.102 -2.013 -6.305 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.608 0.506 -5.929 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.388 -0.044 -4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.066 0.230 -4.231 1.00 0.00 H new ATOM 811 N LEU A 52 3.605 -3.303 -3.243 1.00 0.00 N ATOM 812 CA LEU A 52 4.800 -3.276 -2.425 1.00 0.00 C ATOM 813 C LEU A 52 5.966 -2.762 -3.246 1.00 0.00 C ATOM 814 O LEU A 52 6.458 -3.445 -4.147 1.00 0.00 O ATOM 815 CB LEU A 52 5.097 -4.667 -1.867 1.00 0.00 C ATOM 816 CG LEU A 52 3.996 -5.242 -0.976 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.390 -6.607 -0.447 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.699 -4.294 0.173 1.00 0.00 C ATOM 0 H LEU A 52 3.524 -4.124 -3.843 1.00 0.00 H new ATOM 0 HA LEU A 52 4.642 -2.604 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.267 -5.350 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.024 -4.625 -1.295 1.00 0.00 H new ATOM 0 HG LEU A 52 3.094 -5.357 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.592 -6.997 0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.556 -7.287 -1.283 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.306 -6.520 0.138 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.913 -4.716 0.799 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.600 -4.151 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.370 -3.333 -0.224 1.00 0.00 H new ATOM 830 N THR A 53 6.395 -1.555 -2.934 1.00 0.00 N ATOM 831 CA THR A 53 7.406 -0.878 -3.720 1.00 0.00 C ATOM 832 C THR A 53 8.578 -0.449 -2.839 1.00 0.00 C ATOM 833 O THR A 53 8.619 -0.756 -1.647 1.00 0.00 O ATOM 834 CB THR A 53 6.787 0.347 -4.439 1.00 0.00 C ATOM 835 OG1 THR A 53 7.718 0.924 -5.366 1.00 0.00 O ATOM 836 CG2 THR A 53 6.344 1.403 -3.437 1.00 0.00 C ATOM 0 H THR A 53 6.055 -1.020 -2.135 1.00 0.00 H new ATOM 0 HA THR A 53 7.785 -1.571 -4.471 1.00 0.00 H new ATOM 0 HB THR A 53 5.914 -0.005 -4.988 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.304 1.694 -5.809 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.913 2.251 -3.969 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.597 0.978 -2.767 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.204 1.737 -2.857 1.00 0.00 H new ATOM 844 N ILE A 54 9.527 0.246 -3.440 1.00 0.00 N ATOM 845 CA ILE A 54 10.708 0.727 -2.742 1.00 0.00 C ATOM 846 C ILE A 54 10.442 2.094 -2.118 1.00 0.00 C ATOM 847 O ILE A 54 9.998 3.020 -2.797 1.00 0.00 O ATOM 848 CB ILE A 54 11.909 0.820 -3.716 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.484 -0.563 -3.991 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.988 1.733 -3.176 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.406 -0.609 -5.193 1.00 0.00 C ATOM 0 H ILE A 54 9.501 0.494 -4.429 1.00 0.00 H new ATOM 0 HA ILE A 54 10.948 0.019 -1.949 1.00 0.00 H new ATOM 0 HB ILE A 54 11.543 1.244 -4.651 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.031 -0.901 -3.111 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.664 -1.264 -4.146 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.816 1.776 -3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.580 2.734 -3.034 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.346 1.348 -2.221 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.778 -1.625 -5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.858 -0.302 -6.084 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.246 0.066 -5.033 1.00 0.00 H new ATOM 863 N CYS A 55 10.694 2.214 -0.821 1.00 0.00 N ATOM 864 CA CYS A 55 10.550 3.497 -0.148 1.00 0.00 C ATOM 865 C CYS A 55 11.809 4.335 -0.349 1.00 0.00 C ATOM 866 O CYS A 55 12.828 3.811 -0.802 1.00 0.00 O ATOM 867 CB CYS A 55 10.260 3.313 1.351 1.00 0.00 C ATOM 868 SG CYS A 55 11.665 2.737 2.341 1.00 0.00 S ATOM 0 H CYS A 55 10.996 1.447 -0.220 1.00 0.00 H new ATOM 0 HA CYS A 55 9.700 4.019 -0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.914 4.263 1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.441 2.602 1.462 1.00 0.00 H new ATOM 0 HG CYS A 55 12.136 1.639 1.828 1.00 0.00 H new ATOM 873 N GLU A 56 11.741 5.617 -0.015 1.00 0.00 N ATOM 874 CA GLU A 56 12.883 6.520 -0.164 1.00 0.00 C ATOM 875 C GLU A 56 14.108 5.959 0.551 1.00 0.00 C ATOM 876 O GLU A 56 15.217 5.971 0.014 1.00 0.00 O ATOM 877 CB GLU A 56 12.520 7.890 0.410 1.00 0.00 C ATOM 878 CG GLU A 56 13.611 8.935 0.284 1.00 0.00 C ATOM 879 CD GLU A 56 13.185 10.275 0.840 1.00 0.00 C ATOM 880 OE1 GLU A 56 13.381 10.511 2.053 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.643 11.098 0.073 1.00 0.00 O ATOM 0 H GLU A 56 10.904 6.060 0.363 1.00 0.00 H new ATOM 0 HA GLU A 56 13.123 6.619 -1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.625 8.255 -0.094 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.267 7.773 1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.502 8.592 0.809 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.883 9.049 -0.765 1.00 0.00 H new ATOM 888 N ASP A 57 13.892 5.437 1.753 1.00 0.00 N ATOM 889 CA ASP A 57 14.981 4.890 2.551 1.00 0.00 C ATOM 890 C ASP A 57 15.574 3.645 1.894 1.00 0.00 C ATOM 891 O ASP A 57 16.782 3.418 1.953 1.00 0.00 O ATOM 892 CB ASP A 57 14.505 4.566 3.965 1.00 0.00 C ATOM 893 CG ASP A 57 15.601 3.943 4.803 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.570 4.649 5.145 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.500 2.740 5.122 1.00 0.00 O ATOM 0 H ASP A 57 12.974 5.381 2.195 1.00 0.00 H new ATOM 0 HA ASP A 57 15.762 5.648 2.611 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.154 5.478 4.447 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.656 3.885 3.915 1.00 0.00 H new ATOM 900 N CYS A 58 14.730 2.849 1.250 1.00 0.00 N ATOM 901 CA CYS A 58 15.207 1.673 0.540 1.00 0.00 C ATOM 902 C CYS A 58 15.994 2.073 -0.697 1.00 0.00 C ATOM 903 O CYS A 58 17.128 1.664 -0.842 1.00 0.00 O ATOM 904 CB CYS A 58 14.054 0.753 0.160 1.00 0.00 C ATOM 905 SG CYS A 58 13.538 -0.355 1.485 1.00 0.00 S ATOM 0 H CYS A 58 13.722 2.995 1.205 1.00 0.00 H new ATOM 0 HA CYS A 58 15.869 1.127 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.202 1.361 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.347 0.158 -0.705 1.00 0.00 H new ATOM 0 HG CYS A 58 12.240 -0.417 1.518 1.00 0.00 H new ATOM 910 N GLN A 59 15.389 2.890 -1.563 1.00 0.00 N ATOM 911 CA GLN A 59 16.059 3.460 -2.732 1.00 0.00 C ATOM 912 C GLN A 59 17.405 4.078 -2.338 1.00 0.00 C ATOM 913 O GLN A 59 18.359 4.071 -3.118 1.00 0.00 O ATOM 914 CB GLN A 59 15.164 4.514 -3.390 1.00 0.00 C ATOM 915 CG GLN A 59 15.195 4.499 -4.917 1.00 0.00 C ATOM 916 CD GLN A 59 16.565 4.793 -5.487 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.349 3.883 -5.765 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.862 6.069 -5.658 1.00 0.00 N ATOM 0 H GLN A 59 14.414 3.176 -1.471 1.00 0.00 H new ATOM 0 HA GLN A 59 16.246 2.659 -3.447 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.137 4.361 -3.057 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.468 5.501 -3.042 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.863 3.523 -5.271 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.485 5.234 -5.296 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.181 6.788 -5.414 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.772 6.335 -6.034 1.00 0.00 H new ATOM 927 N GLU A 60 17.477 4.622 -1.133 1.00 0.00 N ATOM 928 CA GLU A 60 18.720 5.159 -0.622 1.00 0.00 C ATOM 929 C GLU A 60 19.790 4.072 -0.534 1.00 0.00 C ATOM 930 O GLU A 60 20.874 4.208 -1.095 1.00 0.00 O ATOM 931 CB GLU A 60 18.500 5.765 0.747 1.00 0.00 C ATOM 932 CG GLU A 60 19.323 6.999 0.992 1.00 0.00 C ATOM 933 CD GLU A 60 19.032 8.108 0.000 1.00 0.00 C ATOM 934 OE1 GLU A 60 18.164 8.957 0.290 1.00 0.00 O ATOM 935 OE2 GLU A 60 19.677 8.141 -1.069 1.00 0.00 O ATOM 0 H GLU A 60 16.686 4.701 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 60 19.064 5.930 -1.311 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.445 6.012 0.862 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.738 5.022 1.508 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.132 7.362 2.002 1.00 0.00 H new ATOM 0 HG3 GLU A 60 20.381 6.741 0.941 1.00 0.00 H new ATOM 942 N ALA A 61 19.478 2.996 0.176 1.00 0.00 N ATOM 943 CA ALA A 61 20.365 1.838 0.252 1.00 0.00 C ATOM 944 C ALA A 61 20.507 1.201 -1.123 1.00 0.00 C ATOM 945 O ALA A 61 21.547 0.651 -1.478 1.00 0.00 O ATOM 946 CB ALA A 61 19.823 0.816 1.243 1.00 0.00 C ATOM 0 H ALA A 61 18.614 2.899 0.710 1.00 0.00 H new ATOM 0 HA ALA A 61 21.344 2.172 0.595 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.496 -0.040 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.749 1.271 2.231 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.836 0.485 0.921 1.00 0.00 H new ATOM 952 N LEU A 62 19.431 1.302 -1.870 1.00 0.00 N ATOM 953 CA LEU A 62 19.268 0.669 -3.172 1.00 0.00 C ATOM 954 C LEU A 62 20.301 1.155 -4.185 1.00 0.00 C ATOM 955 O LEU A 62 21.112 0.381 -4.688 1.00 0.00 O ATOM 956 CB LEU A 62 17.896 1.091 -3.662 1.00 0.00 C ATOM 957 CG LEU A 62 16.836 0.031 -3.918 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.260 -0.896 -5.020 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.487 -0.736 -2.654 1.00 0.00 C ATOM 0 H LEU A 62 18.615 1.843 -1.584 1.00 0.00 H new ATOM 0 HA LEU A 62 19.389 -0.410 -3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.489 1.791 -2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.036 1.644 -4.591 1.00 0.00 H new ATOM 0 HG LEU A 62 15.930 0.545 -4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.485 -1.645 -5.184 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.413 -0.326 -5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 62 18.190 -1.391 -4.741 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.726 -1.483 -2.880 1.00 0.00 H new ATOM 0 HD22 LEU A 62 17.379 -1.231 -2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.104 -0.045 -1.903 1.00 0.00 H new ATOM 971 N ASP A 63 20.249 2.448 -4.477 1.00 0.00 N ATOM 972 CA ASP A 63 21.127 3.058 -5.476 1.00 0.00 C ATOM 973 C ASP A 63 22.553 3.225 -4.958 1.00 0.00 C ATOM 974 O ASP A 63 23.523 3.022 -5.692 1.00 0.00 O ATOM 975 CB ASP A 63 20.561 4.408 -5.933 1.00 0.00 C ATOM 976 CG ASP A 63 21.474 5.115 -6.915 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.152 6.087 -6.517 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.514 4.701 -8.096 1.00 0.00 O ATOM 0 H ASP A 63 19.604 3.102 -4.034 1.00 0.00 H new ATOM 0 HA ASP A 63 21.168 2.382 -6.330 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.586 4.252 -6.395 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.404 5.046 -5.063 1.00 0.00 H new