USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=9 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= 1.73 USER MOD Set 1.2: A 10 CYS SG : rot 159:sc= 0.314 USER MOD Set 1.3: A 55 CYS SG : rot -53:sc= -2.69! USER MOD Set 1.4: A 58 CYS SG : rot 135:sc= 0.792 USER MOD Single : A 4 HIS : no HD1:sc= -0.451 K(o=-0.45,f=-1.2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 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 13 LYS NZ :NH3+ -174:sc=-0.000618 (180deg=-0.0437) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0973 USER MOD Single : A 34 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.13) USER MOD Single : A 38 ASN : amide:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.165 USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.080 4.718 -6.123 1.00 0.00 N ATOM 59 CA LEU A 3 -2.607 3.404 -5.686 1.00 0.00 C ATOM 60 C LEU A 3 -1.933 3.541 -4.335 1.00 0.00 C ATOM 61 O LEU A 3 -1.478 4.622 -3.964 1.00 0.00 O ATOM 62 CB LEU A 3 -1.637 2.745 -6.687 1.00 0.00 C ATOM 63 CG LEU A 3 -2.209 2.385 -8.058 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.394 3.630 -8.874 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.300 1.411 -8.792 1.00 0.00 C ATOM 0 HA LEU A 3 -3.478 2.753 -5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.792 3.418 -6.836 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.244 1.836 -6.232 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.175 1.901 -7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.802 3.368 -9.850 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.082 4.302 -8.362 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.432 4.126 -9.004 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.732 1.172 -9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.319 1.864 -8.932 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.197 0.497 -8.207 1.00 0.00 H new ATOM 77 N HIS A 4 -1.874 2.451 -3.595 1.00 0.00 N ATOM 78 CA HIS A 4 -1.372 2.504 -2.236 1.00 0.00 C ATOM 79 C HIS A 4 -0.061 1.778 -2.174 1.00 0.00 C ATOM 80 O HIS A 4 0.005 0.592 -2.467 1.00 0.00 O ATOM 81 CB HIS A 4 -2.336 1.844 -1.257 1.00 0.00 C ATOM 82 CG HIS A 4 -3.709 2.429 -1.234 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.838 1.654 -1.103 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.139 3.711 -1.308 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.903 2.427 -1.093 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.509 3.680 -1.218 1.00 0.00 N ATOM 0 H HIS A 4 -2.165 1.525 -3.909 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.257 3.551 -1.957 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.412 0.785 -1.504 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.913 1.908 -0.254 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.522 4.591 -1.417 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.926 2.093 -0.999 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.123 4.494 -1.244 1.00 0.00 H new ATOM 95 N TYR A 5 0.964 2.475 -1.760 1.00 0.00 N ATOM 96 CA TYR A 5 2.291 1.898 -1.716 1.00 0.00 C ATOM 97 C TYR A 5 2.621 1.457 -0.305 1.00 0.00 C ATOM 98 O TYR A 5 2.473 2.227 0.639 1.00 0.00 O ATOM 99 CB TYR A 5 3.349 2.895 -2.179 1.00 0.00 C ATOM 100 CG TYR A 5 3.289 3.306 -3.637 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.393 3.900 -4.225 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.158 3.109 -4.418 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.378 4.286 -5.544 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.133 3.491 -5.745 1.00 0.00 C ATOM 105 CZ TYR A 5 3.246 4.079 -6.305 1.00 0.00 C ATOM 106 OH TYR A 5 3.222 4.464 -7.627 1.00 0.00 O ATOM 0 H TYR A 5 0.910 3.444 -1.447 1.00 0.00 H new ATOM 0 HA TYR A 5 2.297 1.041 -2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.265 3.793 -1.566 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.332 2.467 -1.984 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.283 4.063 -3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.284 2.650 -3.981 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.249 4.750 -5.983 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.246 3.330 -6.340 1.00 0.00 H new ATOM 0 HH TYR A 5 2.350 4.244 -8.016 1.00 0.00 H new ATOM 116 N TYR A 6 3.053 0.224 -0.172 1.00 0.00 N ATOM 117 CA TYR A 6 3.510 -0.306 1.095 1.00 0.00 C ATOM 118 C TYR A 6 4.860 -0.963 0.856 1.00 0.00 C ATOM 119 O TYR A 6 4.994 -1.813 -0.021 1.00 0.00 O ATOM 120 CB TYR A 6 2.482 -1.293 1.659 1.00 0.00 C ATOM 121 CG TYR A 6 1.102 -0.681 1.817 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.816 0.178 2.875 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.086 -0.956 0.907 1.00 0.00 C ATOM 124 CE1 TYR A 6 -0.439 0.739 3.018 1.00 0.00 C ATOM 125 CE2 TYR A 6 -1.170 -0.397 1.047 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.427 0.449 2.102 1.00 0.00 C ATOM 127 OH TYR A 6 -2.677 1.011 2.243 1.00 0.00 O ATOM 0 H TYR A 6 3.098 -0.443 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 6 3.620 0.486 1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.417 -2.159 1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.827 -1.655 2.628 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.587 0.409 3.595 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.282 -1.618 0.077 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.645 1.403 3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.947 -0.623 0.332 1.00 0.00 H new ATOM 0 HH TYR A 6 -3.257 0.706 1.514 1.00 0.00 H new ATOM 137 N CYS A 7 5.869 -0.540 1.598 1.00 0.00 N ATOM 138 CA CYS A 7 7.230 -0.861 1.227 1.00 0.00 C ATOM 139 C CYS A 7 7.603 -2.310 1.476 1.00 0.00 C ATOM 140 O CYS A 7 7.197 -2.925 2.458 1.00 0.00 O ATOM 141 CB CYS A 7 8.257 0.022 1.928 1.00 0.00 C ATOM 142 SG CYS A 7 9.917 -0.299 1.252 1.00 0.00 S ATOM 0 H CYS A 7 5.772 0.017 2.447 1.00 0.00 H new ATOM 0 HA CYS A 7 7.256 -0.673 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.998 1.072 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.247 -0.175 3.000 1.00 0.00 H new ATOM 0 HG CYS A 7 10.304 -1.490 1.600 1.00 0.00 H new ATOM 147 N ARG A 8 8.398 -2.820 0.550 1.00 0.00 N ATOM 148 CA ARG A 8 9.089 -4.082 0.702 1.00 0.00 C ATOM 149 C ARG A 8 9.982 -4.033 1.945 1.00 0.00 C ATOM 150 O ARG A 8 10.901 -3.211 2.018 1.00 0.00 O ATOM 151 CB ARG A 8 9.953 -4.323 -0.538 1.00 0.00 C ATOM 152 CG ARG A 8 10.813 -5.574 -0.470 1.00 0.00 C ATOM 153 CD ARG A 8 11.944 -5.514 -1.483 1.00 0.00 C ATOM 154 NE ARG A 8 12.880 -4.432 -1.185 1.00 0.00 N ATOM 155 CZ ARG A 8 14.145 -4.623 -0.803 1.00 0.00 C ATOM 156 NH1 ARG A 8 14.621 -5.853 -0.639 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.932 -3.580 -0.572 1.00 0.00 N ATOM 0 H ARG A 8 8.582 -2.359 -0.341 1.00 0.00 H new ATOM 0 HA ARG A 8 8.365 -4.889 0.814 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.304 -4.390 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.601 -3.459 -0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.224 -5.682 0.534 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.197 -6.453 -0.659 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.477 -6.465 -1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.531 -5.373 -2.482 1.00 0.00 H new ATOM 0 HE ARG A 8 12.547 -3.472 -1.274 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.019 -6.659 -0.805 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.589 -5.991 -0.347 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.570 -2.633 -0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.899 -3.725 -0.280 1.00 0.00 H new ATOM 171 N HIS A 9 9.654 -4.860 2.931 1.00 0.00 N ATOM 172 CA HIS A 9 10.481 -5.071 4.134 1.00 0.00 C ATOM 173 C HIS A 9 10.225 -4.010 5.208 1.00 0.00 C ATOM 174 O HIS A 9 10.413 -4.265 6.397 1.00 0.00 O ATOM 175 CB HIS A 9 11.980 -5.139 3.785 1.00 0.00 C ATOM 176 CG HIS A 9 12.887 -5.272 4.973 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.940 -4.417 5.209 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.900 -6.167 5.989 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.560 -4.777 6.316 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.948 -5.835 6.809 1.00 0.00 N ATOM 0 H HIS A 9 8.798 -5.414 2.926 1.00 0.00 H new ATOM 0 HA HIS A 9 10.183 -6.034 4.548 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.148 -5.985 3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.253 -4.240 3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.213 -6.989 6.128 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.422 -4.288 6.745 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.211 -6.327 7.663 1.00 0.00 H new ATOM 189 N CYS A 10 9.810 -2.824 4.800 1.00 0.00 N ATOM 190 CA CYS A 10 9.507 -1.774 5.761 1.00 0.00 C ATOM 191 C CYS A 10 8.026 -1.762 6.102 1.00 0.00 C ATOM 192 O CYS A 10 7.631 -1.428 7.217 1.00 0.00 O ATOM 193 CB CYS A 10 9.885 -0.405 5.217 1.00 0.00 C ATOM 194 SG CYS A 10 11.594 -0.231 4.701 1.00 0.00 S ATOM 0 H CYS A 10 9.676 -2.564 3.823 1.00 0.00 H new ATOM 0 HA CYS A 10 10.091 -1.985 6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.241 -0.180 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.676 0.342 5.982 1.00 0.00 H new ATOM 0 HG CYS A 10 11.697 0.763 3.870 1.00 0.00 H new ATOM 199 N GLY A 11 7.211 -2.115 5.118 1.00 0.00 N ATOM 200 CA GLY A 11 5.777 -2.011 5.269 1.00 0.00 C ATOM 201 C GLY A 11 5.303 -0.572 5.225 1.00 0.00 C ATOM 202 O GLY A 11 4.108 -0.308 5.336 1.00 0.00 O ATOM 0 H GLY A 11 7.521 -2.473 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.287 -2.578 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.479 -2.462 6.215 1.00 0.00 H new ATOM 206 N VAL A 12 6.239 0.364 5.044 1.00 0.00 N ATOM 207 CA VAL A 12 5.918 1.775 5.096 1.00 0.00 C ATOM 208 C VAL A 12 5.074 2.210 3.919 1.00 0.00 C ATOM 209 O VAL A 12 5.324 1.832 2.775 1.00 0.00 O ATOM 210 CB VAL A 12 7.171 2.673 5.225 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.212 2.356 4.178 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.798 4.124 5.114 1.00 0.00 C ATOM 0 H VAL A 12 7.222 0.161 4.861 1.00 0.00 H new ATOM 0 HA VAL A 12 5.330 1.907 6.004 1.00 0.00 H new ATOM 0 HB VAL A 12 7.597 2.470 6.208 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.072 3.012 4.310 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.528 1.318 4.282 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.788 2.508 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.694 4.738 5.207 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.332 4.307 4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.097 4.381 5.908 1.00 0.00 H new ATOM 222 N LYS A 13 4.072 3.014 4.226 1.00 0.00 N ATOM 223 CA LYS A 13 3.126 3.484 3.237 1.00 0.00 C ATOM 224 C LYS A 13 3.764 4.577 2.380 1.00 0.00 C ATOM 225 O LYS A 13 3.764 5.750 2.749 1.00 0.00 O ATOM 226 CB LYS A 13 1.870 4.025 3.928 1.00 0.00 C ATOM 227 CG LYS A 13 1.318 3.121 5.019 1.00 0.00 C ATOM 228 CD LYS A 13 0.088 3.732 5.673 1.00 0.00 C ATOM 229 CE LYS A 13 -0.386 2.921 6.871 1.00 0.00 C ATOM 230 NZ LYS A 13 -0.729 1.519 6.510 1.00 0.00 N ATOM 0 H LYS A 13 3.893 3.358 5.169 1.00 0.00 H new ATOM 0 HA LYS A 13 2.844 2.650 2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.098 4.999 4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.096 4.183 3.177 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.063 2.150 4.595 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.085 2.948 5.773 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.315 4.749 5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.716 3.799 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.393 2.916 7.634 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.259 3.404 7.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.141 1.039 7.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.417 1.520 5.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.131 1.017 6.212 1.00 0.00 H new ATOM 244 N VAL A 14 4.306 4.183 1.234 1.00 0.00 N ATOM 245 CA VAL A 14 4.992 5.121 0.346 1.00 0.00 C ATOM 246 C VAL A 14 3.985 5.882 -0.508 1.00 0.00 C ATOM 247 O VAL A 14 4.323 6.870 -1.153 1.00 0.00 O ATOM 248 CB VAL A 14 5.994 4.425 -0.609 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.291 5.200 -0.675 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.270 2.986 -0.218 1.00 0.00 C ATOM 0 H VAL A 14 4.285 3.221 0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 5.545 5.798 0.998 1.00 0.00 H new ATOM 0 HB VAL A 14 5.528 4.410 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.982 4.696 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.095 6.207 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.732 5.256 0.320 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.978 2.547 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.691 2.956 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.340 2.418 -0.239 1.00 0.00 H new ATOM 260 N GLY A 15 2.750 5.408 -0.513 1.00 0.00 N ATOM 261 CA GLY A 15 1.724 6.011 -1.340 1.00 0.00 C ATOM 262 C GLY A 15 0.431 6.188 -0.585 1.00 0.00 C ATOM 263 O GLY A 15 -0.641 5.851 -1.081 1.00 0.00 O ATOM 0 H GLY A 15 2.437 4.612 0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.070 6.980 -1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.551 5.388 -2.217 1.00 0.00 H new ATOM 515 N THR A 33 -18.681 1.870 9.285 1.00 0.00 N ATOM 516 CA THR A 33 -18.247 1.584 10.634 1.00 0.00 C ATOM 517 C THR A 33 -17.915 0.105 10.747 1.00 0.00 C ATOM 518 O THR A 33 -17.867 -0.593 9.731 1.00 0.00 O ATOM 519 CB THR A 33 -19.354 1.931 11.642 1.00 0.00 C ATOM 520 OG1 THR A 33 -20.561 1.251 11.272 1.00 0.00 O ATOM 521 CG2 THR A 33 -19.602 3.432 11.687 1.00 0.00 C ATOM 0 HA THR A 33 -17.367 2.187 10.857 1.00 0.00 H new ATOM 0 HB THR A 33 -19.035 1.610 12.634 1.00 0.00 H new ATOM 0 HG1 THR A 33 -21.269 1.469 11.913 1.00 0.00 H new ATOM 0 HG21 THR A 33 -20.390 3.649 12.408 1.00 0.00 H new ATOM 0 HG22 THR A 33 -18.687 3.943 11.985 1.00 0.00 H new ATOM 0 HG23 THR A 33 -19.907 3.780 10.700 1.00 0.00 H new ATOM 529 N ASN A 34 -17.707 -0.379 11.963 1.00 0.00 N ATOM 530 CA ASN A 34 -17.516 -1.807 12.188 1.00 0.00 C ATOM 531 C ASN A 34 -18.735 -2.579 11.687 1.00 0.00 C ATOM 532 O ASN A 34 -18.635 -3.738 11.285 1.00 0.00 O ATOM 533 CB ASN A 34 -17.282 -2.102 13.677 1.00 0.00 C ATOM 534 CG ASN A 34 -18.500 -1.816 14.540 1.00 0.00 C ATOM 535 OD1 ASN A 34 -19.368 -2.670 14.712 1.00 0.00 O ATOM 536 ND2 ASN A 34 -18.566 -0.619 15.101 1.00 0.00 N ATOM 0 H ASN A 34 -17.666 0.192 12.807 1.00 0.00 H new ATOM 0 HA ASN A 34 -16.633 -2.127 11.634 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -16.999 -3.148 13.794 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -16.443 -1.503 14.033 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -19.356 -0.379 15.699 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -17.826 0.064 14.935 1.00 0.00 H new ATOM 543 N GLU A 35 -19.879 -1.905 11.682 1.00 0.00 N ATOM 544 CA GLU A 35 -21.134 -2.510 11.264 1.00 0.00 C ATOM 545 C GLU A 35 -21.191 -2.621 9.750 1.00 0.00 C ATOM 546 O GLU A 35 -21.379 -3.704 9.197 1.00 0.00 O ATOM 547 CB GLU A 35 -22.307 -1.656 11.744 1.00 0.00 C ATOM 548 CG GLU A 35 -22.112 -1.089 13.137 1.00 0.00 C ATOM 549 CD GLU A 35 -23.306 -0.290 13.620 1.00 0.00 C ATOM 550 OE1 GLU A 35 -24.091 -0.814 14.434 1.00 0.00 O ATOM 551 OE2 GLU A 35 -23.470 0.867 13.176 1.00 0.00 O ATOM 0 H GLU A 35 -19.961 -0.929 11.966 1.00 0.00 H new ATOM 0 HA GLU A 35 -21.198 -3.507 11.701 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.459 -0.834 11.044 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.215 -2.259 11.729 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.922 -1.906 13.833 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.228 -0.452 13.144 1.00 0.00 H new ATOM 558 N GLU A 36 -20.994 -1.486 9.094 1.00 0.00 N ATOM 559 CA GLU A 36 -21.165 -1.384 7.651 1.00 0.00 C ATOM 560 C GLU A 36 -20.134 -2.223 6.903 1.00 0.00 C ATOM 561 O GLU A 36 -20.415 -2.755 5.832 1.00 0.00 O ATOM 562 CB GLU A 36 -21.064 0.077 7.222 1.00 0.00 C ATOM 563 CG GLU A 36 -21.960 1.009 8.024 1.00 0.00 C ATOM 564 CD GLU A 36 -23.421 0.614 7.961 1.00 0.00 C ATOM 565 OE1 GLU A 36 -23.900 -0.065 8.891 1.00 0.00 O ATOM 566 OE2 GLU A 36 -24.098 0.985 6.983 1.00 0.00 O ATOM 0 H GLU A 36 -20.713 -0.615 9.543 1.00 0.00 H new ATOM 0 HA GLU A 36 -22.152 -1.771 7.399 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -20.030 0.406 7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -21.323 0.156 6.166 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -21.634 1.014 9.064 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -21.847 2.026 7.650 1.00 0.00 H new ATOM 573 N ARG A 37 -18.940 -2.352 7.472 1.00 0.00 N ATOM 574 CA ARG A 37 -17.890 -3.144 6.843 1.00 0.00 C ATOM 575 C ARG A 37 -18.193 -4.628 6.963 1.00 0.00 C ATOM 576 O ARG A 37 -17.722 -5.434 6.174 1.00 0.00 O ATOM 577 CB ARG A 37 -16.527 -2.857 7.472 1.00 0.00 C ATOM 578 CG ARG A 37 -16.431 -3.220 8.944 1.00 0.00 C ATOM 579 CD ARG A 37 -15.028 -2.992 9.480 1.00 0.00 C ATOM 580 NE ARG A 37 -14.040 -3.830 8.801 1.00 0.00 N ATOM 581 CZ ARG A 37 -12.871 -3.382 8.344 1.00 0.00 C ATOM 582 NH1 ARG A 37 -12.542 -2.105 8.485 1.00 0.00 N ATOM 583 NH2 ARG A 37 -12.029 -4.212 7.743 1.00 0.00 N ATOM 0 H ARG A 37 -18.677 -1.923 8.359 1.00 0.00 H new ATOM 0 HA ARG A 37 -17.858 -2.863 5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -15.763 -3.408 6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -16.302 -1.797 7.355 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -17.142 -2.623 9.515 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -16.710 -4.265 9.082 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.759 -1.943 9.358 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.009 -3.203 10.549 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.259 -4.817 8.669 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.185 -1.461 8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.646 -1.767 8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -12.276 -5.195 7.630 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -11.135 -3.867 7.394 1.00 0.00 H new ATOM 597 N ASN A 38 -18.976 -4.969 7.967 1.00 0.00 N ATOM 598 CA ASN A 38 -19.338 -6.355 8.231 1.00 0.00 C ATOM 599 C ASN A 38 -20.361 -6.867 7.219 1.00 0.00 C ATOM 600 O ASN A 38 -20.157 -7.909 6.597 1.00 0.00 O ATOM 601 CB ASN A 38 -19.885 -6.499 9.656 1.00 0.00 C ATOM 602 CG ASN A 38 -20.360 -7.908 9.967 1.00 0.00 C ATOM 603 OD1 ASN A 38 -19.573 -8.764 10.369 1.00 0.00 O ATOM 604 ND2 ASN A 38 -21.654 -8.150 9.812 1.00 0.00 N ATOM 0 H ASN A 38 -19.380 -4.300 8.622 1.00 0.00 H new ATOM 0 HA ASN A 38 -18.437 -6.960 8.132 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -19.109 -6.217 10.368 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -20.713 -5.803 9.794 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -22.030 -9.073 10.029 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -22.274 -7.413 9.476 1.00 0.00 H new ATOM 611 N ASP A 39 -21.456 -6.135 7.047 1.00 0.00 N ATOM 612 CA ASP A 39 -22.531 -6.591 6.168 1.00 0.00 C ATOM 613 C ASP A 39 -22.182 -6.345 4.702 1.00 0.00 C ATOM 614 O ASP A 39 -22.595 -7.102 3.822 1.00 0.00 O ATOM 615 CB ASP A 39 -23.868 -5.920 6.526 1.00 0.00 C ATOM 616 CG ASP A 39 -23.986 -4.488 6.036 1.00 0.00 C ATOM 617 OD1 ASP A 39 -24.676 -4.265 5.020 1.00 0.00 O ATOM 618 OD2 ASP A 39 -23.410 -3.583 6.673 1.00 0.00 O ATOM 0 H ASP A 39 -21.624 -5.235 7.497 1.00 0.00 H new ATOM 0 HA ASP A 39 -22.643 -7.665 6.317 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -24.683 -6.507 6.103 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -23.993 -5.935 7.609 1.00 0.00 H new ATOM 623 N MET A 40 -21.407 -5.306 4.440 1.00 0.00 N ATOM 624 CA MET A 40 -21.025 -4.974 3.073 1.00 0.00 C ATOM 625 C MET A 40 -19.590 -5.391 2.781 1.00 0.00 C ATOM 626 O MET A 40 -18.955 -4.847 1.877 1.00 0.00 O ATOM 627 CB MET A 40 -21.184 -3.474 2.815 1.00 0.00 C ATOM 628 CG MET A 40 -22.623 -2.994 2.832 1.00 0.00 C ATOM 629 SD MET A 40 -23.633 -3.770 1.556 1.00 0.00 S ATOM 630 CE MET A 40 -25.181 -2.904 1.797 1.00 0.00 C ATOM 0 H MET A 40 -21.030 -4.679 5.151 1.00 0.00 H new ATOM 0 HA MET A 40 -21.689 -5.525 2.408 1.00 0.00 H new ATOM 0 HB2 MET A 40 -20.620 -2.924 3.568 1.00 0.00 H new ATOM 0 HB3 MET A 40 -20.743 -3.233 1.848 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.059 -3.201 3.810 1.00 0.00 H new ATOM 0 HG3 MET A 40 -22.642 -1.913 2.697 1.00 0.00 H new ATOM 0 HE1 MET A 40 -25.917 -3.269 1.081 1.00 0.00 H new ATOM 0 HE2 MET A 40 -25.542 -3.079 2.810 1.00 0.00 H new ATOM 0 HE3 MET A 40 -25.027 -1.835 1.646 1.00 0.00 H new ATOM 761 N VAL A 49 -6.078 -1.056 -4.516 1.00 0.00 N ATOM 762 CA VAL A 49 -4.740 -0.801 -4.984 1.00 0.00 C ATOM 763 C VAL A 49 -3.755 -1.029 -3.849 1.00 0.00 C ATOM 764 O VAL A 49 -3.418 -0.117 -3.108 1.00 0.00 O ATOM 765 CB VAL A 49 -4.623 0.638 -5.524 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.163 0.716 -6.942 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.373 1.622 -4.622 1.00 0.00 C ATOM 0 HA VAL A 49 -4.508 -1.486 -5.799 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.568 0.912 -5.531 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.074 1.738 -7.310 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.592 0.047 -7.586 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.212 0.418 -6.949 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.276 2.631 -5.024 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.427 1.348 -4.582 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.951 1.589 -3.618 1.00 0.00 H new ATOM 777 N HIS A 50 -3.288 -2.258 -3.737 1.00 0.00 N ATOM 778 CA HIS A 50 -2.339 -2.631 -2.705 1.00 0.00 C ATOM 779 C HIS A 50 -1.007 -2.922 -3.364 1.00 0.00 C ATOM 780 O HIS A 50 -0.770 -4.012 -3.881 1.00 0.00 O ATOM 781 CB HIS A 50 -2.832 -3.850 -1.922 1.00 0.00 C ATOM 782 CG HIS A 50 -2.099 -4.074 -0.633 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.679 -3.888 0.603 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.830 -4.480 -0.392 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.800 -4.169 1.546 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.670 -4.533 0.970 1.00 0.00 N ATOM 0 H HIS A 50 -3.554 -3.023 -4.356 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.231 -1.812 -1.994 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.894 -3.729 -1.710 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.731 -4.738 -2.547 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.082 -4.718 -1.134 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.976 -4.111 2.610 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.183 -4.809 1.457 1.00 0.00 H new ATOM 795 N VAL A 51 -0.153 -1.933 -3.337 1.00 0.00 N ATOM 796 CA VAL A 51 1.046 -1.931 -4.137 1.00 0.00 C ATOM 797 C VAL A 51 2.294 -2.000 -3.263 1.00 0.00 C ATOM 798 O VAL A 51 2.520 -1.131 -2.424 1.00 0.00 O ATOM 799 CB VAL A 51 1.052 -0.644 -4.988 1.00 0.00 C ATOM 800 CG1 VAL A 51 2.338 -0.464 -5.756 1.00 0.00 C ATOM 801 CG2 VAL A 51 -0.132 -0.640 -5.938 1.00 0.00 C ATOM 0 H VAL A 51 -0.269 -1.102 -2.757 1.00 0.00 H new ATOM 0 HA VAL A 51 1.057 -2.810 -4.781 1.00 0.00 H new ATOM 0 HB VAL A 51 0.971 0.197 -4.299 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.289 0.457 -6.338 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.174 -0.408 -5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.482 -1.310 -6.428 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -0.118 0.273 -6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.072 -1.505 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.058 -0.685 -5.365 1.00 0.00 H new ATOM 811 N LEU A 52 3.101 -3.032 -3.453 1.00 0.00 N ATOM 812 CA LEU A 52 4.353 -3.144 -2.722 1.00 0.00 C ATOM 813 C LEU A 52 5.481 -2.598 -3.574 1.00 0.00 C ATOM 814 O LEU A 52 5.612 -2.948 -4.746 1.00 0.00 O ATOM 815 CB LEU A 52 4.663 -4.592 -2.325 1.00 0.00 C ATOM 816 CG LEU A 52 3.549 -5.326 -1.578 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.960 -6.763 -1.315 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.220 -4.621 -0.271 1.00 0.00 C ATOM 0 H LEU A 52 2.914 -3.797 -4.101 1.00 0.00 H new ATOM 0 HA LEU A 52 4.255 -2.566 -1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.902 -5.154 -3.228 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.557 -4.595 -1.702 1.00 0.00 H new ATOM 0 HG LEU A 52 2.654 -5.322 -2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.161 -7.278 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.148 -7.267 -2.263 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.867 -6.777 -0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.425 -5.161 0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.108 -4.593 0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.891 -3.603 -0.479 1.00 0.00 H new ATOM 830 N THR A 53 6.286 -1.738 -2.990 1.00 0.00 N ATOM 831 CA THR A 53 7.372 -1.116 -3.717 1.00 0.00 C ATOM 832 C THR A 53 8.464 -0.686 -2.744 1.00 0.00 C ATOM 833 O THR A 53 8.378 -0.955 -1.546 1.00 0.00 O ATOM 834 CB THR A 53 6.866 0.099 -4.533 1.00 0.00 C ATOM 835 OG1 THR A 53 7.886 0.566 -5.429 1.00 0.00 O ATOM 836 CG2 THR A 53 6.434 1.231 -3.613 1.00 0.00 C ATOM 0 H THR A 53 6.210 -1.453 -2.014 1.00 0.00 H new ATOM 0 HA THR A 53 7.784 -1.843 -4.417 1.00 0.00 H new ATOM 0 HB THR A 53 6.003 -0.227 -5.114 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.549 1.333 -5.938 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.083 2.072 -4.211 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.629 0.886 -2.965 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.280 1.547 -3.003 1.00 0.00 H new ATOM 844 N ILE A 54 9.485 -0.033 -3.263 1.00 0.00 N ATOM 845 CA ILE A 54 10.607 0.402 -2.458 1.00 0.00 C ATOM 846 C ILE A 54 10.427 1.847 -2.001 1.00 0.00 C ATOM 847 O ILE A 54 10.132 2.735 -2.801 1.00 0.00 O ATOM 848 CB ILE A 54 11.928 0.210 -3.243 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.622 -1.061 -2.762 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.856 1.412 -3.132 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.760 -1.506 -3.646 1.00 0.00 C ATOM 0 H ILE A 54 9.559 0.210 -4.251 1.00 0.00 H new ATOM 0 HA ILE A 54 10.654 -0.213 -1.559 1.00 0.00 H new ATOM 0 HB ILE A 54 11.679 0.115 -4.300 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.001 -0.897 -1.753 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.887 -1.864 -2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.766 1.223 -3.701 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.356 2.295 -3.530 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.111 1.580 -2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 54 14.203 -2.415 -3.239 1.00 0.00 H new ATOM 0 HD12 ILE A 54 13.385 -1.703 -4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.516 -0.722 -3.688 1.00 0.00 H new ATOM 863 N CYS A 55 10.559 2.057 -0.695 1.00 0.00 N ATOM 864 CA CYS A 55 10.479 3.392 -0.123 1.00 0.00 C ATOM 865 C CYS A 55 11.749 4.166 -0.436 1.00 0.00 C ATOM 866 O CYS A 55 12.749 3.560 -0.812 1.00 0.00 O ATOM 867 CB CYS A 55 10.269 3.324 1.397 1.00 0.00 C ATOM 868 SG CYS A 55 11.714 2.752 2.341 1.00 0.00 S ATOM 0 H CYS A 55 10.722 1.316 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 55 9.625 3.905 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.987 4.314 1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.431 2.659 1.605 1.00 0.00 H new ATOM 0 HG CYS A 55 12.128 1.619 1.857 1.00 0.00 H new ATOM 873 N GLU A 56 11.722 5.478 -0.270 1.00 0.00 N ATOM 874 CA GLU A 56 12.902 6.304 -0.519 1.00 0.00 C ATOM 875 C GLU A 56 14.091 5.797 0.302 1.00 0.00 C ATOM 876 O GLU A 56 15.221 5.771 -0.178 1.00 0.00 O ATOM 877 CB GLU A 56 12.607 7.758 -0.160 1.00 0.00 C ATOM 878 CG GLU A 56 13.750 8.704 -0.471 1.00 0.00 C ATOM 879 CD GLU A 56 13.471 10.115 -0.015 1.00 0.00 C ATOM 880 OE1 GLU A 56 13.901 10.478 1.098 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.831 10.873 -0.773 1.00 0.00 O ATOM 0 H GLU A 56 10.899 5.998 0.036 1.00 0.00 H new ATOM 0 HA GLU A 56 13.154 6.241 -1.578 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.719 8.084 -0.701 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.373 7.821 0.903 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.658 8.342 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 56 13.937 8.703 -1.545 1.00 0.00 H new ATOM 888 N ASP A 57 13.817 5.378 1.534 1.00 0.00 N ATOM 889 CA ASP A 57 14.845 4.807 2.404 1.00 0.00 C ATOM 890 C ASP A 57 15.532 3.617 1.730 1.00 0.00 C ATOM 891 O ASP A 57 16.760 3.557 1.657 1.00 0.00 O ATOM 892 CB ASP A 57 14.223 4.378 3.737 1.00 0.00 C ATOM 893 CG ASP A 57 15.161 3.545 4.583 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.160 4.094 5.088 1.00 0.00 O ATOM 895 OD2 ASP A 57 14.898 2.334 4.749 1.00 0.00 O ATOM 0 H ASP A 57 12.889 5.423 1.955 1.00 0.00 H new ATOM 0 HA ASP A 57 15.600 5.570 2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.928 5.265 4.297 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.315 3.808 3.542 1.00 0.00 H new ATOM 900 N CYS A 58 14.734 2.690 1.213 1.00 0.00 N ATOM 901 CA CYS A 58 15.265 1.540 0.485 1.00 0.00 C ATOM 902 C CYS A 58 15.931 1.986 -0.811 1.00 0.00 C ATOM 903 O CYS A 58 17.017 1.528 -1.157 1.00 0.00 O ATOM 904 CB CYS A 58 14.148 0.547 0.183 1.00 0.00 C ATOM 905 SG CYS A 58 13.608 -0.409 1.611 1.00 0.00 S ATOM 0 H CYS A 58 13.717 2.711 1.284 1.00 0.00 H new ATOM 0 HA CYS A 58 16.014 1.053 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.294 1.090 -0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.487 -0.139 -0.593 1.00 0.00 H new ATOM 0 HG CYS A 58 12.309 -0.446 1.643 1.00 0.00 H new ATOM 910 N GLN A 59 15.258 2.889 -1.504 1.00 0.00 N ATOM 911 CA GLN A 59 15.763 3.515 -2.725 1.00 0.00 C ATOM 912 C GLN A 59 17.164 4.077 -2.522 1.00 0.00 C ATOM 913 O GLN A 59 18.001 4.038 -3.425 1.00 0.00 O ATOM 914 CB GLN A 59 14.806 4.644 -3.120 1.00 0.00 C ATOM 915 CG GLN A 59 15.288 5.516 -4.262 1.00 0.00 C ATOM 916 CD GLN A 59 15.366 4.765 -5.567 1.00 0.00 C ATOM 917 OE1 GLN A 59 14.625 3.811 -5.799 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.255 5.195 -6.433 1.00 0.00 N ATOM 0 H GLN A 59 14.330 3.216 -1.234 1.00 0.00 H new ATOM 0 HA GLN A 59 15.819 2.764 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.846 4.208 -3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.632 5.275 -2.248 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.615 6.366 -4.375 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.271 5.918 -4.018 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.850 5.990 -6.201 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.350 4.734 -7.338 1.00 0.00 H new ATOM 927 N GLU A 60 17.415 4.592 -1.334 1.00 0.00 N ATOM 928 CA GLU A 60 18.695 5.168 -1.023 1.00 0.00 C ATOM 929 C GLU A 60 19.766 4.106 -0.829 1.00 0.00 C ATOM 930 O GLU A 60 20.901 4.277 -1.265 1.00 0.00 O ATOM 931 CB GLU A 60 18.580 6.017 0.223 1.00 0.00 C ATOM 932 CG GLU A 60 18.417 7.491 -0.058 1.00 0.00 C ATOM 933 CD GLU A 60 18.509 8.349 1.186 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.638 8.711 1.579 1.00 0.00 O ATOM 935 OE2 GLU A 60 17.456 8.678 1.772 1.00 0.00 O ATOM 0 H GLU A 60 16.741 4.620 -0.569 1.00 0.00 H new ATOM 0 HA GLU A 60 18.996 5.786 -1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.728 5.672 0.809 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.469 5.869 0.835 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.183 7.806 -0.766 1.00 0.00 H new ATOM 0 HG3 GLU A 60 17.452 7.659 -0.537 1.00 0.00 H new ATOM 942 N ALA A 61 19.402 3.010 -0.178 1.00 0.00 N ATOM 943 CA ALA A 61 20.318 1.891 -0.007 1.00 0.00 C ATOM 944 C ALA A 61 20.619 1.305 -1.371 1.00 0.00 C ATOM 945 O ALA A 61 21.717 0.823 -1.649 1.00 0.00 O ATOM 946 CB ALA A 61 19.708 0.842 0.907 1.00 0.00 C ATOM 0 H ALA A 61 18.482 2.872 0.239 1.00 0.00 H new ATOM 0 HA ALA A 61 21.243 2.235 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.405 0.012 1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.502 1.284 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.778 0.476 0.471 1.00 0.00 H new ATOM 952 N LEU A 62 19.605 1.386 -2.213 1.00 0.00 N ATOM 953 CA LEU A 62 19.662 0.927 -3.580 1.00 0.00 C ATOM 954 C LEU A 62 20.696 1.692 -4.386 1.00 0.00 C ATOM 955 O LEU A 62 21.634 1.124 -4.942 1.00 0.00 O ATOM 956 CB LEU A 62 18.291 1.153 -4.198 1.00 0.00 C ATOM 957 CG LEU A 62 17.547 -0.107 -4.542 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.135 -0.855 -3.284 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.345 0.199 -5.422 1.00 0.00 C ATOM 0 H LEU A 62 18.701 1.782 -1.955 1.00 0.00 H new ATOM 0 HA LEU A 62 19.944 -0.126 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.687 1.739 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.408 1.749 -5.103 1.00 0.00 H new ATOM 0 HG LEU A 62 18.217 -0.755 -5.107 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.598 -1.763 -3.560 1.00 0.00 H new ATOM 0 HD12 LEU A 62 18.023 -1.119 -2.710 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.487 -0.220 -2.679 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.822 -0.728 -5.658 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.670 0.873 -4.894 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.681 0.672 -6.345 1.00 0.00 H new ATOM 971 N ASP A 63 20.485 2.986 -4.449 1.00 0.00 N ATOM 972 CA ASP A 63 21.368 3.903 -5.162 1.00 0.00 C ATOM 973 C ASP A 63 22.751 3.975 -4.498 1.00 0.00 C ATOM 974 O ASP A 63 23.723 4.429 -5.107 1.00 0.00 O ATOM 975 CB ASP A 63 20.700 5.287 -5.221 1.00 0.00 C ATOM 976 CG ASP A 63 21.566 6.363 -5.853 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.296 7.058 -5.113 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.498 6.539 -7.089 1.00 0.00 O ATOM 0 H ASP A 63 19.689 3.444 -4.005 1.00 0.00 H new ATOM 0 HA ASP A 63 21.528 3.537 -6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.770 5.207 -5.783 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.436 5.595 -4.209 1.00 0.00 H new