USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 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 33 THR OG1 : rot 41:sc= 0.0629 USER MOD Set 1.2: A 34 ASN : amide:sc= -0.439 X(o=-0.38,f=-0.25) USER MOD Set 2.1: A 7 CYS SG : rot -57:sc= 2.05 USER MOD Set 2.2: A 10 CYS SG : rot 167:sc= 0.312 USER MOD Set 2.3: A 55 CYS SG : rot -55:sc= -1.31! USER MOD Set 2.4: A 58 CYS SG : rot 141:sc= 0.759 USER MOD Set 3.1: A 4 HIS : no HE2:sc= 0.401 K(o=0.4,f=-1.4) USER MOD Set 3.2: A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc=-0.00653 X(o=-0.0065,f=-0.026) USER MOD Single : A 13 LYS NZ :NH3+ 171:sc= -0.0027 (180deg=-0.0973) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0236 X(o=-0.024,f=-0.037) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.301 USER MOD Single : A 59 GLN :FLIP amide:sc= -0.069 F(o=-3.5!,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.065 3.687 -6.532 1.00 0.00 N ATOM 59 CA LEU A 3 -2.812 2.454 -5.805 1.00 0.00 C ATOM 60 C LEU A 3 -2.098 2.789 -4.525 1.00 0.00 C ATOM 61 O LEU A 3 -1.428 3.816 -4.427 1.00 0.00 O ATOM 62 CB LEU A 3 -1.962 1.466 -6.609 1.00 0.00 C ATOM 63 CG LEU A 3 -2.594 0.946 -7.888 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.313 1.912 -9.006 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.070 -0.440 -8.218 1.00 0.00 C ATOM 0 HA LEU A 3 -3.772 1.976 -5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.018 1.948 -6.862 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.724 0.615 -5.970 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.673 0.864 -7.753 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.765 1.544 -9.927 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.735 2.886 -8.760 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.236 2.007 -9.143 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.535 -0.795 -9.138 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.989 -0.398 -8.350 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.310 -1.123 -7.403 1.00 0.00 H new ATOM 77 N HIS A 4 -2.237 1.929 -3.548 1.00 0.00 N ATOM 78 CA HIS A 4 -1.624 2.175 -2.260 1.00 0.00 C ATOM 79 C HIS A 4 -0.235 1.602 -2.244 1.00 0.00 C ATOM 80 O HIS A 4 -0.039 0.416 -2.507 1.00 0.00 O ATOM 81 CB HIS A 4 -2.429 1.564 -1.122 1.00 0.00 C ATOM 82 CG HIS A 4 -3.780 2.164 -0.934 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.934 1.568 -1.388 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.163 3.309 -0.323 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.967 2.319 -1.069 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.528 3.381 -0.421 1.00 0.00 N ATOM 0 H HIS A 4 -2.764 1.058 -3.615 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.592 3.254 -2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.541 0.495 -1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.865 1.671 -0.195 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.982 0.683 -1.893 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.515 4.030 0.152 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.000 2.102 -1.299 1.00 0.00 H new ATOM 95 N TYR A 5 0.724 2.441 -1.946 1.00 0.00 N ATOM 96 CA TYR A 5 2.094 1.990 -1.857 1.00 0.00 C ATOM 97 C TYR A 5 2.424 1.583 -0.441 1.00 0.00 C ATOM 98 O TYR A 5 2.072 2.268 0.522 1.00 0.00 O ATOM 99 CB TYR A 5 3.096 3.052 -2.285 1.00 0.00 C ATOM 100 CG TYR A 5 3.053 3.466 -3.734 1.00 0.00 C ATOM 101 CD1 TYR A 5 3.851 4.504 -4.175 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.259 2.810 -4.655 1.00 0.00 C ATOM 103 CE1 TYR A 5 3.864 4.882 -5.496 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.255 3.174 -5.982 1.00 0.00 C ATOM 105 CZ TYR A 5 3.063 4.211 -6.405 1.00 0.00 C ATOM 106 OH TYR A 5 3.072 4.573 -7.732 1.00 0.00 O ATOM 0 H TYR A 5 0.586 3.435 -1.761 1.00 0.00 H new ATOM 0 HA TYR A 5 2.175 1.143 -2.538 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.938 3.939 -1.671 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.098 2.686 -2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.477 5.028 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.629 1.996 -4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.494 5.696 -5.823 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.625 2.653 -6.687 1.00 0.00 H new ATOM 0 HH TYR A 5 2.454 4.000 -8.232 1.00 0.00 H new ATOM 116 N TYR A 6 3.124 0.480 -0.337 1.00 0.00 N ATOM 117 CA TYR A 6 3.620 -0.027 0.923 1.00 0.00 C ATOM 118 C TYR A 6 5.006 -0.560 0.656 1.00 0.00 C ATOM 119 O TYR A 6 5.184 -1.396 -0.229 1.00 0.00 O ATOM 120 CB TYR A 6 2.719 -1.139 1.474 1.00 0.00 C ATOM 121 CG TYR A 6 1.265 -0.743 1.608 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.316 -1.188 0.693 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.841 0.075 2.649 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.010 -0.825 0.811 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.487 0.440 2.770 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.406 -0.012 1.852 1.00 0.00 C ATOM 127 OH TYR A 6 -2.729 0.354 1.970 1.00 0.00 O ATOM 0 H TYR A 6 3.370 -0.102 -1.138 1.00 0.00 H new ATOM 0 HA TYR A 6 3.633 0.764 1.672 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.790 -2.008 0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.093 -1.445 2.451 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.622 -1.827 -0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.559 0.430 3.373 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.735 -1.176 0.091 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.802 1.078 3.583 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.841 0.927 2.757 1.00 0.00 H new ATOM 137 N CYS A 7 6.003 -0.065 1.362 1.00 0.00 N ATOM 138 CA CYS A 7 7.356 -0.431 1.023 1.00 0.00 C ATOM 139 C CYS A 7 7.665 -1.855 1.387 1.00 0.00 C ATOM 140 O CYS A 7 7.421 -2.303 2.508 1.00 0.00 O ATOM 141 CB CYS A 7 8.399 0.481 1.645 1.00 0.00 C ATOM 142 SG CYS A 7 10.062 -0.010 1.113 1.00 0.00 S ATOM 0 H CYS A 7 5.904 0.573 2.151 1.00 0.00 H new ATOM 0 HA CYS A 7 7.412 -0.317 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.207 1.514 1.356 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.329 0.436 2.732 1.00 0.00 H new ATOM 0 HG CYS A 7 10.272 -1.251 1.436 1.00 0.00 H new ATOM 147 N ARG A 8 8.215 -2.548 0.405 1.00 0.00 N ATOM 148 CA ARG A 8 8.685 -3.896 0.580 1.00 0.00 C ATOM 149 C ARG A 8 9.677 -3.947 1.729 1.00 0.00 C ATOM 150 O ARG A 8 10.623 -3.155 1.795 1.00 0.00 O ATOM 151 CB ARG A 8 9.338 -4.406 -0.706 1.00 0.00 C ATOM 152 CG ARG A 8 10.575 -3.623 -1.101 1.00 0.00 C ATOM 153 CD ARG A 8 11.251 -4.209 -2.324 1.00 0.00 C ATOM 154 NE ARG A 8 12.600 -3.678 -2.480 1.00 0.00 N ATOM 155 CZ ARG A 8 13.357 -3.864 -3.562 1.00 0.00 C ATOM 156 NH1 ARG A 8 12.872 -4.505 -4.618 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.598 -3.394 -3.588 1.00 0.00 N ATOM 0 H ARG A 8 8.345 -2.182 -0.538 1.00 0.00 H new ATOM 0 HA ARG A 8 7.836 -4.539 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.606 -5.455 -0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.612 -4.359 -1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.300 -2.587 -1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.278 -3.612 -0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.292 -5.295 -2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.662 -3.983 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 8 12.989 -3.130 -1.713 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.915 -4.858 -4.605 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.456 -4.644 -5.443 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.970 -2.892 -2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.179 -3.535 -4.414 1.00 0.00 H new ATOM 171 N HIS A 9 9.386 -4.827 2.657 1.00 0.00 N ATOM 172 CA HIS A 9 10.252 -5.120 3.802 1.00 0.00 C ATOM 173 C HIS A 9 10.106 -4.063 4.906 1.00 0.00 C ATOM 174 O HIS A 9 10.410 -4.328 6.068 1.00 0.00 O ATOM 175 CB HIS A 9 11.718 -5.256 3.353 1.00 0.00 C ATOM 176 CG HIS A 9 12.680 -5.554 4.459 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.543 -4.614 4.965 1.00 0.00 N ATOM 178 CD2 HIS A 9 12.929 -6.695 5.138 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.286 -5.159 5.904 1.00 0.00 C ATOM 180 NE2 HIS A 9 13.937 -6.425 6.031 1.00 0.00 N ATOM 0 H HIS A 9 8.527 -5.377 2.648 1.00 0.00 H new ATOM 0 HA HIS A 9 9.935 -6.074 4.224 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.784 -6.048 2.607 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.022 -4.331 2.863 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.429 -7.643 5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.052 -4.655 6.475 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.348 -7.092 6.684 1.00 0.00 H new ATOM 189 N CYS A 10 9.631 -2.875 4.554 1.00 0.00 N ATOM 190 CA CYS A 10 9.429 -1.823 5.547 1.00 0.00 C ATOM 191 C CYS A 10 8.002 -1.813 6.069 1.00 0.00 C ATOM 192 O CYS A 10 7.763 -1.609 7.256 1.00 0.00 O ATOM 193 CB CYS A 10 9.746 -0.449 4.969 1.00 0.00 C ATOM 194 SG CYS A 10 11.486 -0.154 4.630 1.00 0.00 S ATOM 0 H CYS A 10 9.380 -2.616 3.600 1.00 0.00 H new ATOM 0 HA CYS A 10 10.111 -2.039 6.370 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.184 -0.322 4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.392 0.312 5.664 1.00 0.00 H new ATOM 0 HG CYS A 10 11.610 0.910 3.894 1.00 0.00 H new ATOM 199 N GLY A 11 7.054 -2.020 5.168 1.00 0.00 N ATOM 200 CA GLY A 11 5.656 -1.964 5.533 1.00 0.00 C ATOM 201 C GLY A 11 5.136 -0.543 5.581 1.00 0.00 C ATOM 202 O GLY A 11 3.961 -0.318 5.869 1.00 0.00 O ATOM 0 H GLY A 11 7.231 -2.227 4.185 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.071 -2.539 4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.517 -2.433 6.507 1.00 0.00 H new ATOM 206 N VAL A 12 6.009 0.421 5.289 1.00 0.00 N ATOM 207 CA VAL A 12 5.637 1.819 5.355 1.00 0.00 C ATOM 208 C VAL A 12 4.672 2.192 4.238 1.00 0.00 C ATOM 209 O VAL A 12 4.823 1.749 3.098 1.00 0.00 O ATOM 210 CB VAL A 12 6.867 2.758 5.341 1.00 0.00 C ATOM 211 CG1 VAL A 12 7.847 2.368 4.262 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.456 4.202 5.152 1.00 0.00 C ATOM 0 H VAL A 12 6.974 0.252 5.006 1.00 0.00 H new ATOM 0 HA VAL A 12 5.131 1.957 6.310 1.00 0.00 H new ATOM 0 HB VAL A 12 7.354 2.654 6.311 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.698 3.048 4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.193 1.349 4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.359 2.425 3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.343 4.835 5.147 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.928 4.309 4.204 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.800 4.503 5.969 1.00 0.00 H new ATOM 222 N LYS A 13 3.697 3.025 4.578 1.00 0.00 N ATOM 223 CA LYS A 13 2.692 3.460 3.628 1.00 0.00 C ATOM 224 C LYS A 13 3.285 4.584 2.829 1.00 0.00 C ATOM 225 O LYS A 13 3.249 5.750 3.227 1.00 0.00 O ATOM 226 CB LYS A 13 1.414 3.938 4.323 1.00 0.00 C ATOM 227 CG LYS A 13 0.747 2.901 5.204 1.00 0.00 C ATOM 228 CD LYS A 13 -0.603 3.400 5.697 1.00 0.00 C ATOM 229 CE LYS A 13 -1.331 2.352 6.521 1.00 0.00 C ATOM 230 NZ LYS A 13 -0.574 1.967 7.738 1.00 0.00 N ATOM 0 H LYS A 13 3.584 3.414 5.514 1.00 0.00 H new ATOM 0 HA LYS A 13 2.412 2.621 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.652 4.812 4.930 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.703 4.261 3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.616 1.974 4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.389 2.673 6.055 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.460 4.298 6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.219 3.682 4.843 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.309 2.736 6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.504 1.467 5.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.171 1.369 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.279 1.439 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.298 2.823 8.261 1.00 0.00 H new ATOM 244 N VAL A 14 3.842 4.220 1.709 1.00 0.00 N ATOM 245 CA VAL A 14 4.643 5.134 0.943 1.00 0.00 C ATOM 246 C VAL A 14 3.870 5.620 -0.283 1.00 0.00 C ATOM 247 O VAL A 14 4.411 6.254 -1.187 1.00 0.00 O ATOM 248 CB VAL A 14 5.988 4.464 0.591 1.00 0.00 C ATOM 249 CG1 VAL A 14 5.837 3.322 -0.373 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.966 5.463 0.062 1.00 0.00 C ATOM 0 H VAL A 14 3.755 3.288 1.303 1.00 0.00 H new ATOM 0 HA VAL A 14 4.870 6.024 1.531 1.00 0.00 H new ATOM 0 HB VAL A 14 6.373 4.049 1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 14 6.816 2.891 -0.583 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.191 2.560 0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.394 3.685 -1.301 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.904 4.962 -0.177 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.562 5.926 -0.838 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.146 6.230 0.815 1.00 0.00 H new ATOM 260 N GLY A 15 2.577 5.313 -0.282 1.00 0.00 N ATOM 261 CA GLY A 15 1.670 5.846 -1.284 1.00 0.00 C ATOM 262 C GLY A 15 1.005 7.100 -0.782 1.00 0.00 C ATOM 263 O GLY A 15 0.513 7.919 -1.557 1.00 0.00 O ATOM 0 H GLY A 15 2.137 4.698 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.218 6.061 -2.201 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.914 5.101 -1.531 1.00 0.00 H new ATOM 515 N THR A 33 -16.849 6.423 11.683 1.00 0.00 N ATOM 516 CA THR A 33 -16.667 7.110 12.945 1.00 0.00 C ATOM 517 C THR A 33 -15.918 6.183 13.889 1.00 0.00 C ATOM 518 O THR A 33 -15.525 5.102 13.473 1.00 0.00 O ATOM 519 CB THR A 33 -18.029 7.531 13.549 1.00 0.00 C ATOM 520 OG1 THR A 33 -17.841 8.276 14.758 1.00 0.00 O ATOM 521 CG2 THR A 33 -18.901 6.313 13.830 1.00 0.00 C ATOM 0 HA THR A 33 -16.091 8.022 12.788 1.00 0.00 H new ATOM 0 HB THR A 33 -18.532 8.163 12.817 1.00 0.00 H new ATOM 0 HG1 THR A 33 -17.089 8.895 14.647 1.00 0.00 H new ATOM 0 HG21 THR A 33 -19.852 6.636 14.254 1.00 0.00 H new ATOM 0 HG22 THR A 33 -19.083 5.773 12.901 1.00 0.00 H new ATOM 0 HG23 THR A 33 -18.393 5.657 14.537 1.00 0.00 H new ATOM 529 N ASN A 34 -15.738 6.581 15.143 1.00 0.00 N ATOM 530 CA ASN A 34 -14.971 5.785 16.110 1.00 0.00 C ATOM 531 C ASN A 34 -15.435 4.324 16.133 1.00 0.00 C ATOM 532 O ASN A 34 -14.628 3.410 16.289 1.00 0.00 O ATOM 533 CB ASN A 34 -15.067 6.405 17.511 1.00 0.00 C ATOM 534 CG ASN A 34 -16.498 6.605 17.974 1.00 0.00 C ATOM 535 OD1 ASN A 34 -17.118 7.624 17.678 1.00 0.00 O ATOM 536 ND2 ASN A 34 -17.027 5.646 18.713 1.00 0.00 N ATOM 0 H ASN A 34 -16.112 7.452 15.520 1.00 0.00 H new ATOM 0 HA ASN A 34 -13.928 5.793 15.794 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -14.547 5.764 18.223 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.553 7.366 17.513 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -17.982 5.737 19.059 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -16.480 4.815 18.937 1.00 0.00 H new ATOM 543 N GLU A 35 -16.730 4.117 15.943 1.00 0.00 N ATOM 544 CA GLU A 35 -17.293 2.775 15.875 1.00 0.00 C ATOM 545 C GLU A 35 -16.925 2.088 14.569 1.00 0.00 C ATOM 546 O GLU A 35 -16.346 1.005 14.562 1.00 0.00 O ATOM 547 CB GLU A 35 -18.802 2.849 15.982 1.00 0.00 C ATOM 548 CG GLU A 35 -19.275 3.448 17.280 1.00 0.00 C ATOM 549 CD GLU A 35 -18.976 2.566 18.471 1.00 0.00 C ATOM 550 OE1 GLU A 35 -19.808 1.695 18.791 1.00 0.00 O ATOM 551 OE2 GLU A 35 -17.913 2.745 19.102 1.00 0.00 O ATOM 0 H GLU A 35 -17.414 4.865 15.833 1.00 0.00 H new ATOM 0 HA GLU A 35 -16.882 2.197 16.703 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -19.190 3.441 15.153 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.217 1.846 15.879 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.799 4.418 17.423 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.349 3.625 17.224 1.00 0.00 H new ATOM 558 N GLU A 36 -17.255 2.739 13.460 1.00 0.00 N ATOM 559 CA GLU A 36 -17.057 2.151 12.139 1.00 0.00 C ATOM 560 C GLU A 36 -15.566 1.959 11.844 1.00 0.00 C ATOM 561 O GLU A 36 -15.184 1.039 11.132 1.00 0.00 O ATOM 562 CB GLU A 36 -17.723 3.024 11.068 1.00 0.00 C ATOM 563 CG GLU A 36 -17.956 2.316 9.739 1.00 0.00 C ATOM 564 CD GLU A 36 -18.888 3.091 8.821 1.00 0.00 C ATOM 565 OE1 GLU A 36 -18.400 3.773 7.895 1.00 0.00 O ATOM 566 OE2 GLU A 36 -20.120 3.014 9.028 1.00 0.00 O ATOM 0 H GLU A 36 -17.661 3.675 13.448 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.526 1.167 12.122 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -18.680 3.380 11.449 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -17.102 3.903 10.894 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -16.999 2.167 9.238 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -18.375 1.327 9.926 1.00 0.00 H new ATOM 573 N ARG A 37 -14.728 2.815 12.417 1.00 0.00 N ATOM 574 CA ARG A 37 -13.282 2.694 12.259 1.00 0.00 C ATOM 575 C ARG A 37 -12.759 1.504 13.050 1.00 0.00 C ATOM 576 O ARG A 37 -11.789 0.862 12.659 1.00 0.00 O ATOM 577 CB ARG A 37 -12.566 3.957 12.741 1.00 0.00 C ATOM 578 CG ARG A 37 -12.935 5.221 11.985 1.00 0.00 C ATOM 579 CD ARG A 37 -12.092 6.404 12.437 1.00 0.00 C ATOM 580 NE ARG A 37 -11.998 6.492 13.898 1.00 0.00 N ATOM 581 CZ ARG A 37 -12.203 7.603 14.602 1.00 0.00 C ATOM 582 NH1 ARG A 37 -12.597 8.718 14.002 1.00 0.00 N ATOM 583 NH2 ARG A 37 -12.031 7.589 15.918 1.00 0.00 N ATOM 0 H ARG A 37 -15.024 3.601 12.996 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.081 2.552 11.197 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.788 4.104 13.798 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.490 3.802 12.660 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.796 5.061 10.916 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.991 5.444 12.140 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.091 6.317 12.015 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.523 7.326 12.046 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.759 5.643 14.410 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.745 8.729 12.993 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -12.752 9.565 14.550 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.743 6.729 16.386 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.187 8.438 16.462 1.00 0.00 H new ATOM 597 N ASN A 38 -13.396 1.231 14.177 1.00 0.00 N ATOM 598 CA ASN A 38 -12.991 0.125 15.031 1.00 0.00 C ATOM 599 C ASN A 38 -13.494 -1.197 14.465 1.00 0.00 C ATOM 600 O ASN A 38 -12.742 -2.164 14.346 1.00 0.00 O ATOM 601 CB ASN A 38 -13.522 0.335 16.452 1.00 0.00 C ATOM 602 CG ASN A 38 -13.048 -0.729 17.425 1.00 0.00 C ATOM 603 OD1 ASN A 38 -11.964 -0.620 17.998 1.00 0.00 O ATOM 604 ND2 ASN A 38 -13.865 -1.746 17.641 1.00 0.00 N ATOM 0 H ASN A 38 -14.197 1.760 14.523 1.00 0.00 H new ATOM 0 HA ASN A 38 -11.902 0.091 15.066 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -13.206 1.315 16.811 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -14.612 0.340 16.430 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -13.605 -2.477 18.303 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -14.755 -1.799 17.146 1.00 0.00 H new ATOM 611 N ASP A 39 -14.769 -1.221 14.102 1.00 0.00 N ATOM 612 CA ASP A 39 -15.404 -2.425 13.579 1.00 0.00 C ATOM 613 C ASP A 39 -14.953 -2.725 12.154 1.00 0.00 C ATOM 614 O ASP A 39 -14.433 -3.806 11.871 1.00 0.00 O ATOM 615 CB ASP A 39 -16.927 -2.278 13.613 1.00 0.00 C ATOM 616 CG ASP A 39 -17.640 -3.458 12.986 1.00 0.00 C ATOM 617 OD1 ASP A 39 -17.776 -4.501 13.656 1.00 0.00 O ATOM 618 OD2 ASP A 39 -18.077 -3.345 11.823 1.00 0.00 O ATOM 0 H ASP A 39 -15.389 -0.413 14.161 1.00 0.00 H new ATOM 0 HA ASP A 39 -15.101 -3.257 14.215 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -17.255 -2.168 14.647 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -17.212 -1.366 13.089 1.00 0.00 H new ATOM 623 N MET A 40 -15.148 -1.763 11.261 1.00 0.00 N ATOM 624 CA MET A 40 -14.855 -1.965 9.845 1.00 0.00 C ATOM 625 C MET A 40 -13.372 -1.765 9.555 1.00 0.00 C ATOM 626 O MET A 40 -12.896 -2.110 8.476 1.00 0.00 O ATOM 627 CB MET A 40 -15.687 -1.018 8.979 1.00 0.00 C ATOM 628 CG MET A 40 -17.189 -1.236 9.080 1.00 0.00 C ATOM 629 SD MET A 40 -17.714 -2.819 8.393 1.00 0.00 S ATOM 630 CE MET A 40 -19.484 -2.730 8.655 1.00 0.00 C ATOM 0 H MET A 40 -15.507 -0.836 11.490 1.00 0.00 H new ATOM 0 HA MET A 40 -15.119 -2.993 9.598 1.00 0.00 H new ATOM 0 HB2 MET A 40 -15.461 0.010 9.264 1.00 0.00 H new ATOM 0 HB3 MET A 40 -15.384 -1.135 7.939 1.00 0.00 H new ATOM 0 HG2 MET A 40 -17.490 -1.182 10.126 1.00 0.00 H new ATOM 0 HG3 MET A 40 -17.704 -0.430 8.558 1.00 0.00 H new ATOM 0 HE1 MET A 40 -19.953 -3.640 8.281 1.00 0.00 H new ATOM 0 HE2 MET A 40 -19.689 -2.627 9.721 1.00 0.00 H new ATOM 0 HE3 MET A 40 -19.888 -1.868 8.123 1.00 0.00 H new ATOM 761 N VAL A 49 -6.298 -1.732 -3.886 1.00 0.00 N ATOM 762 CA VAL A 49 -5.107 -1.557 -4.694 1.00 0.00 C ATOM 763 C VAL A 49 -3.893 -1.385 -3.797 1.00 0.00 C ATOM 764 O VAL A 49 -3.736 -0.363 -3.133 1.00 0.00 O ATOM 765 CB VAL A 49 -5.220 -0.363 -5.677 1.00 0.00 C ATOM 766 CG1 VAL A 49 -6.029 -0.771 -6.892 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.857 0.861 -5.019 1.00 0.00 C ATOM 0 HA VAL A 49 -4.995 -2.456 -5.300 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.209 -0.088 -5.979 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.105 0.072 -7.579 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.537 -1.604 -7.394 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.028 -1.075 -6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.917 1.674 -5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.860 0.608 -4.674 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.250 1.175 -4.170 1.00 0.00 H new ATOM 777 N HIS A 50 -3.051 -2.402 -3.762 1.00 0.00 N ATOM 778 CA HIS A 50 -1.886 -2.399 -2.897 1.00 0.00 C ATOM 779 C HIS A 50 -0.670 -2.928 -3.643 1.00 0.00 C ATOM 780 O HIS A 50 -0.688 -4.031 -4.193 1.00 0.00 O ATOM 781 CB HIS A 50 -2.149 -3.220 -1.622 1.00 0.00 C ATOM 782 CG HIS A 50 -2.508 -4.659 -1.858 1.00 0.00 C ATOM 783 ND1 HIS A 50 -3.788 -5.077 -2.151 1.00 0.00 N ATOM 784 CD2 HIS A 50 -1.749 -5.780 -1.826 1.00 0.00 C ATOM 785 CE1 HIS A 50 -3.802 -6.389 -2.283 1.00 0.00 C ATOM 786 NE2 HIS A 50 -2.579 -6.840 -2.092 1.00 0.00 N ATOM 0 H HIS A 50 -3.154 -3.245 -4.326 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.683 -1.371 -2.597 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -1.260 -3.181 -0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.956 -2.747 -1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.688 -5.830 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.669 -6.992 -2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -2.295 -7.819 -2.135 1.00 0.00 H new ATOM 795 N VAL A 51 0.373 -2.123 -3.673 1.00 0.00 N ATOM 796 CA VAL A 51 1.607 -2.487 -4.351 1.00 0.00 C ATOM 797 C VAL A 51 2.801 -2.304 -3.422 1.00 0.00 C ATOM 798 O VAL A 51 2.900 -1.303 -2.704 1.00 0.00 O ATOM 799 CB VAL A 51 1.820 -1.647 -5.632 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.829 -2.023 -6.714 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.697 -0.183 -5.327 1.00 0.00 C ATOM 0 H VAL A 51 0.393 -1.203 -3.232 1.00 0.00 H new ATOM 0 HA VAL A 51 1.523 -3.536 -4.635 1.00 0.00 H new ATOM 0 HB VAL A 51 2.825 -1.859 -5.997 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.008 -1.413 -7.599 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.950 -3.076 -6.968 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.185 -1.851 -6.354 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.850 0.393 -6.240 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.703 0.024 -4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.449 0.099 -4.590 1.00 0.00 H new ATOM 811 N LEU A 52 3.695 -3.278 -3.429 1.00 0.00 N ATOM 812 CA LEU A 52 4.900 -3.216 -2.621 1.00 0.00 C ATOM 813 C LEU A 52 6.015 -2.550 -3.414 1.00 0.00 C ATOM 814 O LEU A 52 6.456 -3.071 -4.438 1.00 0.00 O ATOM 815 CB LEU A 52 5.317 -4.620 -2.182 1.00 0.00 C ATOM 816 CG LEU A 52 4.261 -5.383 -1.376 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.731 -6.797 -1.083 1.00 0.00 C ATOM 818 CD2 LEU A 52 3.951 -4.653 -0.080 1.00 0.00 C ATOM 0 H LEU A 52 3.608 -4.126 -3.989 1.00 0.00 H new ATOM 0 HA LEU A 52 4.701 -2.624 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.568 -5.203 -3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.225 -4.543 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 52 3.350 -5.437 -1.972 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.967 -7.323 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.907 -7.323 -2.021 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.656 -6.761 -0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.199 -5.209 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.859 -4.569 0.517 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.572 -3.656 -0.306 1.00 0.00 H new ATOM 830 N THR A 53 6.456 -1.397 -2.945 1.00 0.00 N ATOM 831 CA THR A 53 7.417 -0.595 -3.681 1.00 0.00 C ATOM 832 C THR A 53 8.611 -0.230 -2.792 1.00 0.00 C ATOM 833 O THR A 53 8.747 -0.745 -1.683 1.00 0.00 O ATOM 834 CB THR A 53 6.740 0.683 -4.225 1.00 0.00 C ATOM 835 OG1 THR A 53 7.591 1.349 -5.165 1.00 0.00 O ATOM 836 CG2 THR A 53 6.385 1.632 -3.094 1.00 0.00 C ATOM 0 H THR A 53 6.163 -0.994 -2.055 1.00 0.00 H new ATOM 0 HA THR A 53 7.785 -1.182 -4.522 1.00 0.00 H new ATOM 0 HB THR A 53 5.823 0.381 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.143 2.154 -5.498 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.910 2.524 -3.503 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.699 1.138 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.291 1.917 -2.560 1.00 0.00 H new ATOM 844 N ILE A 54 9.469 0.648 -3.293 1.00 0.00 N ATOM 845 CA ILE A 54 10.665 1.071 -2.580 1.00 0.00 C ATOM 846 C ILE A 54 10.465 2.448 -1.951 1.00 0.00 C ATOM 847 O ILE A 54 10.170 3.425 -2.643 1.00 0.00 O ATOM 848 CB ILE A 54 11.886 1.090 -3.534 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.522 -0.289 -3.614 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.924 2.121 -3.119 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.731 -0.767 -5.031 1.00 0.00 C ATOM 0 H ILE A 54 9.355 1.087 -4.206 1.00 0.00 H new ATOM 0 HA ILE A 54 10.855 0.354 -1.782 1.00 0.00 H new ATOM 0 HB ILE A 54 11.517 1.374 -4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.482 -0.269 -3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.891 -1.004 -3.086 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.760 2.097 -3.818 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.474 3.114 -3.126 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.283 1.893 -2.115 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.188 -1.756 -5.018 1.00 0.00 H new ATOM 0 HD12 ILE A 54 11.770 -0.818 -5.543 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.386 -0.072 -5.557 1.00 0.00 H new ATOM 863 N CYS A 55 10.603 2.515 -0.632 1.00 0.00 N ATOM 864 CA CYS A 55 10.547 3.789 0.069 1.00 0.00 C ATOM 865 C CYS A 55 11.828 4.569 -0.177 1.00 0.00 C ATOM 866 O CYS A 55 12.815 3.998 -0.643 1.00 0.00 O ATOM 867 CB CYS A 55 10.334 3.595 1.579 1.00 0.00 C ATOM 868 SG CYS A 55 11.783 2.978 2.479 1.00 0.00 S ATOM 0 H CYS A 55 10.754 1.705 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 55 9.696 4.349 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 55 10.032 4.548 2.014 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.508 2.900 1.729 1.00 0.00 H new ATOM 0 HG CYS A 55 12.200 1.877 1.927 1.00 0.00 H new ATOM 873 N GLU A 56 11.820 5.852 0.130 1.00 0.00 N ATOM 874 CA GLU A 56 13.000 6.693 -0.064 1.00 0.00 C ATOM 875 C GLU A 56 14.232 6.088 0.619 1.00 0.00 C ATOM 876 O GLU A 56 15.326 6.078 0.050 1.00 0.00 O ATOM 877 CB GLU A 56 12.731 8.092 0.478 1.00 0.00 C ATOM 878 CG GLU A 56 11.553 8.780 -0.184 1.00 0.00 C ATOM 879 CD GLU A 56 11.733 8.934 -1.677 1.00 0.00 C ATOM 880 OE1 GLU A 56 11.101 8.174 -2.439 1.00 0.00 O ATOM 881 OE2 GLU A 56 12.501 9.823 -2.096 1.00 0.00 O ATOM 0 H GLU A 56 11.012 6.341 0.515 1.00 0.00 H new ATOM 0 HA GLU A 56 13.206 6.753 -1.133 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.549 8.029 1.551 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.623 8.704 0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.646 8.208 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.412 9.763 0.265 1.00 0.00 H new ATOM 888 N ASP A 57 14.038 5.563 1.826 1.00 0.00 N ATOM 889 CA ASP A 57 15.118 4.917 2.571 1.00 0.00 C ATOM 890 C ASP A 57 15.728 3.770 1.769 1.00 0.00 C ATOM 891 O ASP A 57 16.946 3.682 1.619 1.00 0.00 O ATOM 892 CB ASP A 57 14.604 4.390 3.911 1.00 0.00 C ATOM 893 CG ASP A 57 15.634 3.542 4.629 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.543 4.113 5.266 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.538 2.299 4.564 1.00 0.00 O ATOM 0 H ASP A 57 13.141 5.572 2.311 1.00 0.00 H new ATOM 0 HA ASP A 57 15.890 5.665 2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.323 5.230 4.545 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.703 3.800 3.745 1.00 0.00 H new ATOM 900 N CYS A 58 14.874 2.906 1.239 1.00 0.00 N ATOM 901 CA CYS A 58 15.332 1.772 0.449 1.00 0.00 C ATOM 902 C CYS A 58 15.945 2.229 -0.864 1.00 0.00 C ATOM 903 O CYS A 58 16.912 1.643 -1.333 1.00 0.00 O ATOM 904 CB CYS A 58 14.193 0.790 0.197 1.00 0.00 C ATOM 905 SG CYS A 58 13.715 -0.124 1.671 1.00 0.00 S ATOM 0 H CYS A 58 13.861 2.968 1.342 1.00 0.00 H new ATOM 0 HA CYS A 58 16.106 1.260 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.328 1.334 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.492 0.086 -0.579 1.00 0.00 H new ATOM 0 HG CYS A 58 12.421 -0.245 1.706 1.00 0.00 H new ATOM 910 N GLN A 59 15.379 3.278 -1.446 1.00 0.00 N ATOM 911 CA GLN A 59 15.945 3.901 -2.640 1.00 0.00 C ATOM 912 C GLN A 59 17.410 4.250 -2.430 1.00 0.00 C ATOM 913 O GLN A 59 18.215 4.168 -3.354 1.00 0.00 O ATOM 914 CB GLN A 59 15.152 5.158 -3.019 1.00 0.00 C ATOM 915 CG GLN A 59 15.903 6.121 -3.935 1.00 0.00 C ATOM 916 CD GLN A 59 15.948 5.688 -5.393 1.00 0.00 C ATOM 917 OE1 GLN A 59 15.860 4.395 -5.646 1.00 0.00 O flip ATOM 918 NE2 GLN A 59 16.048 6.523 -6.290 1.00 0.00 N flip ATOM 0 H GLN A 59 14.523 3.719 -1.110 1.00 0.00 H new ATOM 0 HA GLN A 59 15.877 3.183 -3.457 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.227 4.856 -3.509 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.872 5.686 -2.107 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.434 7.103 -3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 59 16.924 6.232 -3.569 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.114 7.514 -6.059 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.065 6.224 -7.265 1.00 0.00 H new ATOM 927 N GLU A 60 17.752 4.634 -1.218 1.00 0.00 N ATOM 928 CA GLU A 60 19.107 5.001 -0.904 1.00 0.00 C ATOM 929 C GLU A 60 20.026 3.786 -0.856 1.00 0.00 C ATOM 930 O GLU A 60 21.126 3.817 -1.403 1.00 0.00 O ATOM 931 CB GLU A 60 19.139 5.730 0.423 1.00 0.00 C ATOM 932 CG GLU A 60 19.283 7.226 0.299 1.00 0.00 C ATOM 933 CD GLU A 60 20.625 7.638 -0.264 1.00 0.00 C ATOM 934 OE1 GLU A 60 21.522 7.984 0.533 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.795 7.610 -1.501 1.00 0.00 O ATOM 0 H GLU A 60 17.103 4.699 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 60 19.472 5.656 -1.695 1.00 0.00 H new ATOM 0 HB2 GLU A 60 18.223 5.508 0.970 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.967 5.344 1.018 1.00 0.00 H new ATOM 0 HG2 GLU A 60 18.491 7.611 -0.343 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.149 7.682 1.280 1.00 0.00 H new ATOM 942 N ALA A 61 19.573 2.716 -0.213 1.00 0.00 N ATOM 943 CA ALA A 61 20.352 1.486 -0.156 1.00 0.00 C ATOM 944 C ALA A 61 20.464 0.926 -1.558 1.00 0.00 C ATOM 945 O ALA A 61 21.461 0.320 -1.939 1.00 0.00 O ATOM 946 CB ALA A 61 19.701 0.481 0.780 1.00 0.00 C ATOM 0 H ALA A 61 18.677 2.675 0.273 1.00 0.00 H new ATOM 0 HA ALA A 61 21.348 1.695 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.299 -0.430 0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.638 0.905 1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.699 0.247 0.422 1.00 0.00 H new ATOM 952 N LEU A 62 19.412 1.165 -2.311 1.00 0.00 N ATOM 953 CA LEU A 62 19.324 0.790 -3.702 1.00 0.00 C ATOM 954 C LEU A 62 20.363 1.510 -4.545 1.00 0.00 C ATOM 955 O LEU A 62 21.175 0.897 -5.231 1.00 0.00 O ATOM 956 CB LEU A 62 17.941 1.165 -4.199 1.00 0.00 C ATOM 957 CG LEU A 62 17.110 -0.007 -4.650 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.557 -0.771 -3.459 1.00 0.00 C ATOM 959 CD2 LEU A 62 15.996 0.434 -5.581 1.00 0.00 C ATOM 0 H LEU A 62 18.577 1.636 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 62 19.506 -0.281 -3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.410 1.688 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.042 1.865 -5.028 1.00 0.00 H new ATOM 0 HG LEU A 62 17.760 -0.680 -5.209 1.00 0.00 H new ATOM 0 HD11 LEU A 62 15.961 -1.612 -3.812 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.381 -1.141 -2.849 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.932 -0.109 -2.860 1.00 0.00 H new ATOM 0 HD21 LEU A 62 15.414 -0.435 -5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.347 1.140 -5.063 1.00 0.00 H new ATOM 0 HD23 LEU A 62 16.425 0.914 -6.461 1.00 0.00 H new ATOM 971 N ASP A 63 20.284 2.823 -4.505 1.00 0.00 N ATOM 972 CA ASP A 63 21.216 3.695 -5.210 1.00 0.00 C ATOM 973 C ASP A 63 22.659 3.409 -4.787 1.00 0.00 C ATOM 974 O ASP A 63 23.589 3.542 -5.585 1.00 0.00 O ATOM 975 CB ASP A 63 20.845 5.153 -4.931 1.00 0.00 C ATOM 976 CG ASP A 63 21.711 6.145 -5.679 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.357 6.495 -6.828 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.731 6.602 -5.117 1.00 0.00 O ATOM 0 H ASP A 63 19.568 3.325 -3.980 1.00 0.00 H new ATOM 0 HA ASP A 63 21.147 3.504 -6.281 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.802 5.314 -5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.928 5.343 -3.861 1.00 0.00 H new