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 7 CYS SG : rot 26:sc= 0.685 USER MOD Set 1.2: A 10 CYS SG : rot 101:sc= 0.229 USER MOD Set 1.3: A 55 CYS SG : rot 31:sc= -1.17 USER MOD Set 1.4: A 58 CYS SG : rot -164:sc= -4.45! USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0043) 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+ -169:sc= -0.0208 (180deg=-0.197) USER MOD Single : A 33 THR OG1 : rot 23:sc= 0.27 USER MOD Single : A 34 ASN : amide:sc= -0.681 K(o=-0.68,f=-9.2!) USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 40 MET CE :methyl 160:sc= -0.133 (180deg=-0.668) USER MOD Single : A 50 HIS : no HE2:sc= -0.299 X(o=-0.3,f=-0.065) USER MOD Single : A 53 THR OG1 : rot -115:sc= 0.331 USER MOD Single : A 59 GLN : amide:sc= -1.79 K(o=-1.8,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.027 4.788 -6.222 1.00 0.00 N ATOM 59 CA LEU A 3 -2.859 3.485 -5.596 1.00 0.00 C ATOM 60 C LEU A 3 -2.132 3.632 -4.276 1.00 0.00 C ATOM 61 O LEU A 3 -1.416 4.608 -4.048 1.00 0.00 O ATOM 62 CB LEU A 3 -2.064 2.519 -6.493 1.00 0.00 C ATOM 63 CG LEU A 3 -2.632 2.272 -7.895 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.315 3.438 -8.809 1.00 0.00 C ATOM 65 CD2 LEU A 3 -2.082 0.980 -8.474 1.00 0.00 C ATOM 0 HA LEU A 3 -3.855 3.072 -5.437 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.050 2.905 -6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.988 1.560 -5.981 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.715 2.180 -7.815 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.726 3.246 -9.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.757 4.348 -8.404 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.234 3.560 -8.882 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.497 0.822 -9.470 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.996 1.044 -8.539 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.358 0.146 -7.829 1.00 0.00 H new ATOM 77 N HIS A 4 -2.329 2.662 -3.411 1.00 0.00 N ATOM 78 CA HIS A 4 -1.663 2.654 -2.119 1.00 0.00 C ATOM 79 C HIS A 4 -0.377 1.861 -2.199 1.00 0.00 C ATOM 80 O HIS A 4 -0.368 0.703 -2.617 1.00 0.00 O ATOM 81 CB HIS A 4 -2.541 2.057 -1.029 1.00 0.00 C ATOM 82 CG HIS A 4 -3.495 3.023 -0.390 1.00 0.00 C ATOM 83 ND1 HIS A 4 -3.286 3.561 0.862 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.673 3.531 -0.822 1.00 0.00 C ATOM 85 CE1 HIS A 4 -4.291 4.356 1.171 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.149 4.359 0.168 1.00 0.00 N ATOM 0 H HIS A 4 -2.945 1.866 -3.575 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.452 3.692 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.112 1.231 -1.454 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.899 1.636 -0.255 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.151 3.325 -1.768 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.395 4.912 2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.021 4.888 0.133 1.00 0.00 H new ATOM 95 N TYR A 5 0.691 2.495 -1.782 1.00 0.00 N ATOM 96 CA TYR A 5 2.011 1.880 -1.785 1.00 0.00 C ATOM 97 C TYR A 5 2.315 1.310 -0.411 1.00 0.00 C ATOM 98 O TYR A 5 2.130 1.991 0.592 1.00 0.00 O ATOM 99 CB TYR A 5 3.106 2.898 -2.135 1.00 0.00 C ATOM 100 CG TYR A 5 3.119 3.405 -3.562 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.143 4.233 -3.997 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.137 3.057 -4.470 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.189 4.694 -5.294 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.171 3.510 -5.772 1.00 0.00 C ATOM 105 CZ TYR A 5 3.201 4.330 -6.182 1.00 0.00 C ATOM 106 OH TYR A 5 3.243 4.787 -7.479 1.00 0.00 O ATOM 0 H TYR A 5 0.678 3.452 -1.429 1.00 0.00 H new ATOM 0 HA TYR A 5 2.003 1.092 -2.538 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.003 3.754 -1.469 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.075 2.445 -1.924 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.920 4.522 -3.305 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.326 2.417 -4.153 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.996 5.338 -5.613 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.395 3.224 -6.467 1.00 0.00 H new ATOM 0 HH TYR A 5 2.473 4.437 -7.974 1.00 0.00 H new ATOM 116 N TYR A 6 2.761 0.069 -0.370 1.00 0.00 N ATOM 117 CA TYR A 6 3.253 -0.534 0.862 1.00 0.00 C ATOM 118 C TYR A 6 4.614 -1.143 0.590 1.00 0.00 C ATOM 119 O TYR A 6 4.798 -1.833 -0.405 1.00 0.00 O ATOM 120 CB TYR A 6 2.276 -1.585 1.388 1.00 0.00 C ATOM 121 CG TYR A 6 0.959 -0.992 1.825 1.00 0.00 C ATOM 122 CD1 TYR A 6 -0.096 -0.873 0.935 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.780 -0.541 3.125 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.297 -0.324 1.327 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.422 0.011 3.526 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.456 0.117 2.620 1.00 0.00 C ATOM 127 OH TYR A 6 -2.658 0.661 3.007 1.00 0.00 O ATOM 0 H TYR A 6 2.794 -0.549 -1.181 1.00 0.00 H new ATOM 0 HA TYR A 6 3.342 0.231 1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.095 -2.327 0.611 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.731 -2.108 2.229 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.025 -1.216 -0.082 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.591 -0.622 3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.111 -0.240 0.622 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.550 0.357 4.541 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.610 0.923 3.950 1.00 0.00 H new ATOM 137 N CYS A 7 5.577 -0.872 1.448 1.00 0.00 N ATOM 138 CA CYS A 7 6.949 -1.186 1.113 1.00 0.00 C ATOM 139 C CYS A 7 7.339 -2.610 1.417 1.00 0.00 C ATOM 140 O CYS A 7 6.893 -3.214 2.395 1.00 0.00 O ATOM 141 CB CYS A 7 7.948 -0.262 1.794 1.00 0.00 C ATOM 142 SG CYS A 7 9.577 -0.454 1.013 1.00 0.00 S ATOM 0 H CYS A 7 5.439 -0.444 2.364 1.00 0.00 H new ATOM 0 HA CYS A 7 6.990 -1.038 0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.615 0.773 1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.012 -0.497 2.856 1.00 0.00 H new ATOM 0 HG CYS A 7 9.426 -0.868 -0.210 1.00 0.00 H new ATOM 147 N ARG A 8 8.209 -3.123 0.560 1.00 0.00 N ATOM 148 CA ARG A 8 8.871 -4.374 0.807 1.00 0.00 C ATOM 149 C ARG A 8 9.888 -4.177 1.931 1.00 0.00 C ATOM 150 O ARG A 8 10.725 -3.270 1.883 1.00 0.00 O ATOM 151 CB ARG A 8 9.580 -4.890 -0.453 1.00 0.00 C ATOM 152 CG ARG A 8 10.787 -4.062 -0.861 1.00 0.00 C ATOM 153 CD ARG A 8 11.655 -4.784 -1.873 1.00 0.00 C ATOM 154 NE ARG A 8 13.032 -4.295 -1.839 1.00 0.00 N ATOM 155 CZ ARG A 8 14.008 -4.759 -2.613 1.00 0.00 C ATOM 156 NH1 ARG A 8 13.751 -5.664 -3.544 1.00 0.00 N ATOM 157 NH2 ARG A 8 15.245 -4.307 -2.458 1.00 0.00 N ATOM 0 H ARG A 8 8.468 -2.678 -0.320 1.00 0.00 H new ATOM 0 HA ARG A 8 8.126 -5.116 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.897 -5.919 -0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.868 -4.907 -1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.451 -3.114 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.380 -3.826 0.022 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.642 -5.854 -1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.243 -4.646 -2.873 1.00 0.00 H new ATOM 0 HE ARG A 8 13.258 -3.551 -1.180 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.800 -6.009 -3.671 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.504 -6.016 -4.135 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.446 -3.605 -1.746 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.996 -4.662 -3.051 1.00 0.00 H new ATOM 171 N HIS A 9 9.738 -4.962 2.974 1.00 0.00 N ATOM 172 CA HIS A 9 10.729 -5.070 4.054 1.00 0.00 C ATOM 173 C HIS A 9 10.615 -3.921 5.059 1.00 0.00 C ATOM 174 O HIS A 9 10.646 -4.159 6.264 1.00 0.00 O ATOM 175 CB HIS A 9 12.163 -5.168 3.505 1.00 0.00 C ATOM 176 CG HIS A 9 13.168 -5.621 4.525 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.550 -6.938 4.667 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.868 -4.928 5.456 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.438 -7.035 5.639 1.00 0.00 C ATOM 180 NE2 HIS A 9 14.650 -5.831 6.133 1.00 0.00 N ATOM 0 H HIS A 9 8.920 -5.556 3.110 1.00 0.00 H new ATOM 0 HA HIS A 9 10.506 -5.996 4.584 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.174 -5.861 2.664 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.463 -4.194 3.120 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.820 -3.864 5.632 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.911 -7.947 5.973 1.00 0.00 H new ATOM 0 HE2 HIS A 9 15.291 -5.607 6.894 1.00 0.00 H new ATOM 189 N CYS A 10 10.486 -2.679 4.587 1.00 0.00 N ATOM 190 CA CYS A 10 10.280 -1.566 5.513 1.00 0.00 C ATOM 191 C CYS A 10 8.882 -1.678 6.123 1.00 0.00 C ATOM 192 O CYS A 10 8.675 -1.396 7.303 1.00 0.00 O ATOM 193 CB CYS A 10 10.393 -0.192 4.840 1.00 0.00 C ATOM 194 SG CYS A 10 11.854 0.128 3.826 1.00 0.00 S ATOM 0 H CYS A 10 10.519 -2.424 3.600 1.00 0.00 H new ATOM 0 HA CYS A 10 11.064 -1.635 6.267 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.512 -0.052 4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 10 10.353 0.568 5.620 1.00 0.00 H new ATOM 0 HG CYS A 10 11.550 -0.013 2.570 1.00 0.00 H new ATOM 199 N GLY A 11 7.928 -2.103 5.292 1.00 0.00 N ATOM 200 CA GLY A 11 6.554 -2.262 5.734 1.00 0.00 C ATOM 201 C GLY A 11 5.809 -0.944 5.784 1.00 0.00 C ATOM 202 O GLY A 11 4.729 -0.856 6.367 1.00 0.00 O ATOM 0 H GLY A 11 8.088 -2.341 4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.035 -2.945 5.061 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.544 -2.720 6.723 1.00 0.00 H new ATOM 206 N VAL A 12 6.377 0.078 5.161 1.00 0.00 N ATOM 207 CA VAL A 12 5.808 1.416 5.219 1.00 0.00 C ATOM 208 C VAL A 12 4.944 1.729 4.008 1.00 0.00 C ATOM 209 O VAL A 12 5.283 1.385 2.879 1.00 0.00 O ATOM 210 CB VAL A 12 6.899 2.501 5.398 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.147 2.131 4.643 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.423 3.860 4.924 1.00 0.00 C ATOM 0 H VAL A 12 7.232 0.006 4.609 1.00 0.00 H new ATOM 0 HA VAL A 12 5.165 1.432 6.099 1.00 0.00 H new ATOM 0 HB VAL A 12 7.116 2.558 6.465 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.900 2.907 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.530 1.182 5.017 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.916 2.036 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.217 4.593 5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.164 3.806 3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.546 4.159 5.498 1.00 0.00 H new ATOM 222 N LYS A 13 3.817 2.377 4.273 1.00 0.00 N ATOM 223 CA LYS A 13 2.916 2.818 3.224 1.00 0.00 C ATOM 224 C LYS A 13 3.433 4.094 2.566 1.00 0.00 C ATOM 225 O LYS A 13 3.184 5.204 3.036 1.00 0.00 O ATOM 226 CB LYS A 13 1.484 3.011 3.760 1.00 0.00 C ATOM 227 CG LYS A 13 1.373 3.249 5.268 1.00 0.00 C ATOM 228 CD LYS A 13 1.943 4.593 5.690 1.00 0.00 C ATOM 229 CE LYS A 13 1.893 4.776 7.200 1.00 0.00 C ATOM 230 NZ LYS A 13 0.510 4.659 7.737 1.00 0.00 N ATOM 0 H LYS A 13 3.506 2.609 5.216 1.00 0.00 H new ATOM 0 HA LYS A 13 2.880 2.037 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.031 3.856 3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.897 2.129 3.504 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.326 3.193 5.565 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.897 2.453 5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.975 4.675 5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.383 5.394 5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.529 4.030 7.676 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.300 5.754 7.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.495 4.972 8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.132 5.255 7.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.199 3.668 7.682 1.00 0.00 H new ATOM 244 N VAL A 14 4.144 3.922 1.461 1.00 0.00 N ATOM 245 CA VAL A 14 4.752 5.045 0.756 1.00 0.00 C ATOM 246 C VAL A 14 3.702 5.820 -0.036 1.00 0.00 C ATOM 247 O VAL A 14 3.948 6.935 -0.493 1.00 0.00 O ATOM 248 CB VAL A 14 5.883 4.608 -0.214 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.144 5.406 0.055 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.186 3.116 -0.126 1.00 0.00 C ATOM 0 H VAL A 14 4.315 3.013 1.031 1.00 0.00 H new ATOM 0 HA VAL A 14 5.191 5.679 1.526 1.00 0.00 H new ATOM 0 HB VAL A 14 5.528 4.809 -1.225 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.929 5.089 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.941 6.467 -0.090 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.470 5.236 1.081 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.984 2.865 -0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.500 2.868 0.888 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.291 2.547 -0.378 1.00 0.00 H new ATOM 260 N GLY A 15 2.524 5.229 -0.177 1.00 0.00 N ATOM 261 CA GLY A 15 1.475 5.845 -0.963 1.00 0.00 C ATOM 262 C GLY A 15 0.414 6.483 -0.097 1.00 0.00 C ATOM 263 O GLY A 15 -0.781 6.290 -0.321 1.00 0.00 O ATOM 0 H GLY A 15 2.276 4.332 0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.910 6.600 -1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.015 5.093 -1.604 1.00 0.00 H new ATOM 515 N THR A 33 -20.630 12.262 -3.281 1.00 0.00 N ATOM 516 CA THR A 33 -20.422 13.571 -3.847 1.00 0.00 C ATOM 517 C THR A 33 -18.952 13.917 -3.638 1.00 0.00 C ATOM 518 O THR A 33 -18.298 13.258 -2.822 1.00 0.00 O ATOM 519 CB THR A 33 -21.332 14.609 -3.152 1.00 0.00 C ATOM 520 OG1 THR A 33 -22.667 14.097 -3.081 1.00 0.00 O ATOM 521 CG2 THR A 33 -21.345 15.941 -3.890 1.00 0.00 C ATOM 0 HA THR A 33 -20.672 13.581 -4.908 1.00 0.00 H new ATOM 0 HB THR A 33 -20.934 14.784 -2.152 1.00 0.00 H new ATOM 0 HG1 THR A 33 -22.645 13.119 -3.134 1.00 0.00 H new ATOM 0 HG21 THR A 33 -21.997 16.640 -3.367 1.00 0.00 H new ATOM 0 HG22 THR A 33 -20.334 16.346 -3.927 1.00 0.00 H new ATOM 0 HG23 THR A 33 -21.713 15.791 -4.905 1.00 0.00 H new ATOM 529 N ASN A 34 -18.424 14.897 -4.362 1.00 0.00 N ATOM 530 CA ASN A 34 -17.015 15.293 -4.226 1.00 0.00 C ATOM 531 C ASN A 34 -16.571 15.373 -2.758 1.00 0.00 C ATOM 532 O ASN A 34 -15.459 14.962 -2.410 1.00 0.00 O ATOM 533 CB ASN A 34 -16.754 16.634 -4.937 1.00 0.00 C ATOM 534 CG ASN A 34 -17.786 17.711 -4.622 1.00 0.00 C ATOM 535 OD1 ASN A 34 -18.402 17.723 -3.559 1.00 0.00 O ATOM 536 ND2 ASN A 34 -17.977 18.630 -5.554 1.00 0.00 N ATOM 0 H ASN A 34 -18.946 15.437 -5.052 1.00 0.00 H new ATOM 0 HA ASN A 34 -16.420 14.515 -4.704 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -15.766 16.998 -4.655 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -16.736 16.466 -6.014 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -18.653 19.379 -5.401 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -17.448 18.590 -6.425 1.00 0.00 H new ATOM 543 N GLU A 35 -17.459 15.857 -1.898 1.00 0.00 N ATOM 544 CA GLU A 35 -17.153 16.022 -0.485 1.00 0.00 C ATOM 545 C GLU A 35 -16.954 14.688 0.238 1.00 0.00 C ATOM 546 O GLU A 35 -16.141 14.607 1.149 1.00 0.00 O ATOM 547 CB GLU A 35 -18.247 16.829 0.207 1.00 0.00 C ATOM 548 CG GLU A 35 -19.639 16.265 0.011 1.00 0.00 C ATOM 549 CD GLU A 35 -20.681 17.033 0.792 1.00 0.00 C ATOM 550 OE1 GLU A 35 -21.255 17.995 0.241 1.00 0.00 O ATOM 551 OE2 GLU A 35 -20.919 16.688 1.969 1.00 0.00 O ATOM 0 H GLU A 35 -18.403 16.143 -2.158 1.00 0.00 H new ATOM 0 HA GLU A 35 -16.208 16.563 -0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.031 16.876 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.223 17.852 -0.168 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -19.892 16.287 -1.049 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -19.653 15.220 0.320 1.00 0.00 H new ATOM 558 N GLU A 36 -17.667 13.635 -0.172 1.00 0.00 N ATOM 559 CA GLU A 36 -17.595 12.360 0.532 1.00 0.00 C ATOM 560 C GLU A 36 -16.203 11.763 0.400 1.00 0.00 C ATOM 561 O GLU A 36 -15.692 11.132 1.327 1.00 0.00 O ATOM 562 CB GLU A 36 -18.631 11.387 -0.026 1.00 0.00 C ATOM 563 CG GLU A 36 -20.067 11.853 0.147 1.00 0.00 C ATOM 564 CD GLU A 36 -20.529 11.821 1.591 1.00 0.00 C ATOM 565 OE1 GLU A 36 -20.193 12.750 2.352 1.00 0.00 O ATOM 566 OE2 GLU A 36 -21.252 10.875 1.965 1.00 0.00 O ATOM 0 H GLU A 36 -18.292 13.643 -0.978 1.00 0.00 H new ATOM 0 HA GLU A 36 -17.807 12.535 1.587 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -18.435 11.231 -1.087 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -18.511 10.422 0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -20.163 12.869 -0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -20.723 11.222 -0.453 1.00 0.00 H new ATOM 573 N ARG A 37 -15.589 11.991 -0.754 1.00 0.00 N ATOM 574 CA ARG A 37 -14.271 11.480 -1.036 1.00 0.00 C ATOM 575 C ARG A 37 -13.213 12.221 -0.230 1.00 0.00 C ATOM 576 O ARG A 37 -12.245 11.629 0.245 1.00 0.00 O ATOM 577 CB ARG A 37 -13.991 11.613 -2.527 1.00 0.00 C ATOM 578 CG ARG A 37 -12.614 11.139 -2.902 1.00 0.00 C ATOM 579 CD ARG A 37 -12.419 11.060 -4.405 1.00 0.00 C ATOM 580 NE ARG A 37 -11.033 10.751 -4.744 1.00 0.00 N ATOM 581 CZ ARG A 37 -10.659 9.838 -5.639 1.00 0.00 C ATOM 582 NH1 ARG A 37 -11.566 9.125 -6.299 1.00 0.00 N ATOM 583 NH2 ARG A 37 -9.370 9.643 -5.873 1.00 0.00 N ATOM 0 H ARG A 37 -15.997 12.535 -1.514 1.00 0.00 H new ATOM 0 HA ARG A 37 -14.231 10.429 -0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -14.732 11.041 -3.084 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -14.105 12.656 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.872 11.815 -2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.439 10.157 -2.463 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.076 10.296 -4.820 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.705 12.008 -4.861 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.300 11.271 -4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.559 9.274 -6.122 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.269 8.428 -6.982 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.672 10.190 -5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.076 8.946 -6.557 1.00 0.00 H new ATOM 597 N ASN A 38 -13.405 13.517 -0.082 1.00 0.00 N ATOM 598 CA ASN A 38 -12.467 14.352 0.661 1.00 0.00 C ATOM 599 C ASN A 38 -12.664 14.195 2.168 1.00 0.00 C ATOM 600 O ASN A 38 -11.699 14.186 2.938 1.00 0.00 O ATOM 601 CB ASN A 38 -12.649 15.817 0.265 1.00 0.00 C ATOM 602 CG ASN A 38 -11.611 16.728 0.891 1.00 0.00 C ATOM 603 OD1 ASN A 38 -10.472 16.325 1.132 1.00 0.00 O ATOM 604 ND2 ASN A 38 -12.000 17.965 1.157 1.00 0.00 N ATOM 0 H ASN A 38 -14.204 14.021 -0.466 1.00 0.00 H new ATOM 0 HA ASN A 38 -11.455 14.030 0.413 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -12.596 15.905 -0.820 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -13.644 16.148 0.563 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -11.347 18.626 1.578 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -12.953 18.257 0.941 1.00 0.00 H new ATOM 611 N ASP A 39 -13.916 14.074 2.578 1.00 0.00 N ATOM 612 CA ASP A 39 -14.265 14.029 3.993 1.00 0.00 C ATOM 613 C ASP A 39 -13.993 12.653 4.597 1.00 0.00 C ATOM 614 O ASP A 39 -13.226 12.524 5.548 1.00 0.00 O ATOM 615 CB ASP A 39 -15.742 14.394 4.172 1.00 0.00 C ATOM 616 CG ASP A 39 -16.120 14.674 5.613 1.00 0.00 C ATOM 617 OD1 ASP A 39 -16.039 15.847 6.033 1.00 0.00 O ATOM 618 OD2 ASP A 39 -16.531 13.733 6.322 1.00 0.00 O ATOM 0 H ASP A 39 -14.715 14.005 1.947 1.00 0.00 H new ATOM 0 HA ASP A 39 -13.640 14.752 4.517 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -15.968 15.272 3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -16.359 13.579 3.794 1.00 0.00 H new ATOM 623 N MET A 40 -14.609 11.623 4.036 1.00 0.00 N ATOM 624 CA MET A 40 -14.524 10.288 4.620 1.00 0.00 C ATOM 625 C MET A 40 -13.588 9.381 3.832 1.00 0.00 C ATOM 626 O MET A 40 -13.292 8.268 4.262 1.00 0.00 O ATOM 627 CB MET A 40 -15.912 9.651 4.705 1.00 0.00 C ATOM 628 CG MET A 40 -16.875 10.414 5.598 1.00 0.00 C ATOM 629 SD MET A 40 -18.500 9.640 5.694 1.00 0.00 S ATOM 630 CE MET A 40 -18.085 8.061 6.433 1.00 0.00 C ATOM 0 H MET A 40 -15.169 11.682 3.185 1.00 0.00 H new ATOM 0 HA MET A 40 -14.115 10.401 5.624 1.00 0.00 H new ATOM 0 HB2 MET A 40 -16.334 9.584 3.702 1.00 0.00 H new ATOM 0 HB3 MET A 40 -15.813 8.632 5.078 1.00 0.00 H new ATOM 0 HG2 MET A 40 -16.453 10.488 6.600 1.00 0.00 H new ATOM 0 HG3 MET A 40 -16.984 11.431 5.222 1.00 0.00 H new ATOM 0 HE1 MET A 40 -18.978 7.622 6.878 1.00 0.00 H new ATOM 0 HE2 MET A 40 -17.695 7.392 5.666 1.00 0.00 H new ATOM 0 HE3 MET A 40 -17.330 8.208 7.205 1.00 0.00 H new ATOM 761 N VAL A 49 -6.427 -0.949 -5.147 1.00 0.00 N ATOM 762 CA VAL A 49 -5.112 -0.474 -5.483 1.00 0.00 C ATOM 763 C VAL A 49 -4.143 -0.663 -4.312 1.00 0.00 C ATOM 764 O VAL A 49 -4.002 0.196 -3.438 1.00 0.00 O ATOM 765 CB VAL A 49 -5.167 1.000 -5.927 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.836 1.115 -7.289 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.902 1.870 -4.907 1.00 0.00 C ATOM 0 HA VAL A 49 -4.738 -1.066 -6.318 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.141 1.362 -5.997 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.869 2.162 -7.591 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.268 0.543 -8.023 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.851 0.723 -7.230 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.920 2.903 -5.255 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.924 1.509 -4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.387 1.820 -3.948 1.00 0.00 H new ATOM 777 N HIS A 50 -3.462 -1.796 -4.325 1.00 0.00 N ATOM 778 CA HIS A 50 -2.517 -2.155 -3.282 1.00 0.00 C ATOM 779 C HIS A 50 -1.236 -2.660 -3.928 1.00 0.00 C ATOM 780 O HIS A 50 -1.172 -3.793 -4.403 1.00 0.00 O ATOM 781 CB HIS A 50 -3.124 -3.233 -2.373 1.00 0.00 C ATOM 782 CG HIS A 50 -2.269 -3.625 -1.202 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.599 -3.332 0.102 1.00 0.00 N ATOM 784 CD2 HIS A 50 -1.113 -4.326 -1.140 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.689 -3.834 0.909 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.774 -4.446 0.184 1.00 0.00 N ATOM 0 H HIS A 50 -3.549 -2.495 -5.062 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.291 -1.281 -2.671 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -4.084 -2.876 -2.000 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.325 -4.122 -2.971 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -3.422 -2.807 0.397 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.559 -4.719 -1.979 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.691 -3.757 1.986 1.00 0.00 H new ATOM 795 N VAL A 51 -0.228 -1.814 -3.957 1.00 0.00 N ATOM 796 CA VAL A 51 1.024 -2.145 -4.615 1.00 0.00 C ATOM 797 C VAL A 51 2.181 -2.108 -3.625 1.00 0.00 C ATOM 798 O VAL A 51 2.212 -1.266 -2.723 1.00 0.00 O ATOM 799 CB VAL A 51 1.310 -1.168 -5.776 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.307 -1.334 -6.898 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.269 0.250 -5.288 1.00 0.00 C ATOM 0 H VAL A 51 -0.249 -0.887 -3.531 1.00 0.00 H new ATOM 0 HA VAL A 51 0.929 -3.154 -5.015 1.00 0.00 H new ATOM 0 HB VAL A 51 2.304 -1.399 -6.158 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.537 -0.631 -7.699 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.357 -2.352 -7.283 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.697 -1.138 -6.521 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.473 0.926 -6.118 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.282 0.465 -4.878 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.022 0.390 -4.513 1.00 0.00 H new ATOM 811 N LEU A 52 3.118 -3.033 -3.772 1.00 0.00 N ATOM 812 CA LEU A 52 4.302 -3.040 -2.930 1.00 0.00 C ATOM 813 C LEU A 52 5.474 -2.456 -3.700 1.00 0.00 C ATOM 814 O LEU A 52 5.715 -2.826 -4.849 1.00 0.00 O ATOM 815 CB LEU A 52 4.640 -4.451 -2.436 1.00 0.00 C ATOM 816 CG LEU A 52 3.456 -5.261 -1.906 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.918 -6.634 -1.456 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.772 -4.529 -0.763 1.00 0.00 C ATOM 0 H LEU A 52 3.081 -3.783 -4.462 1.00 0.00 H new ATOM 0 HA LEU A 52 4.098 -2.429 -2.051 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.099 -5.004 -3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.387 -4.372 -1.646 1.00 0.00 H new ATOM 0 HG LEU A 52 2.733 -5.383 -2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.065 -7.200 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.362 -7.163 -2.299 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.659 -6.527 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.933 -5.123 -0.401 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.484 -4.375 0.048 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.408 -3.564 -1.115 1.00 0.00 H new ATOM 830 N THR A 53 6.195 -1.544 -3.075 1.00 0.00 N ATOM 831 CA THR A 53 7.264 -0.834 -3.750 1.00 0.00 C ATOM 832 C THR A 53 8.322 -0.381 -2.744 1.00 0.00 C ATOM 833 O THR A 53 8.286 -0.782 -1.583 1.00 0.00 O ATOM 834 CB THR A 53 6.706 0.377 -4.533 1.00 0.00 C ATOM 835 OG1 THR A 53 7.727 0.964 -5.350 1.00 0.00 O ATOM 836 CG2 THR A 53 6.146 1.429 -3.590 1.00 0.00 C ATOM 0 H THR A 53 6.059 -1.278 -2.100 1.00 0.00 H new ATOM 0 HA THR A 53 7.732 -1.514 -4.462 1.00 0.00 H new ATOM 0 HB THR A 53 5.900 0.013 -5.170 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.917 1.872 -5.034 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.761 2.268 -4.169 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.339 0.995 -2.999 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.936 1.779 -2.925 1.00 0.00 H new ATOM 844 N ILE A 54 9.253 0.441 -3.203 1.00 0.00 N ATOM 845 CA ILE A 54 10.387 0.877 -2.402 1.00 0.00 C ATOM 846 C ILE A 54 10.309 2.386 -2.110 1.00 0.00 C ATOM 847 O ILE A 54 9.933 3.177 -2.974 1.00 0.00 O ATOM 848 CB ILE A 54 11.710 0.478 -3.121 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.339 -0.733 -2.434 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.717 1.615 -3.186 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.389 -1.419 -3.277 1.00 0.00 C ATOM 0 H ILE A 54 9.243 0.827 -4.147 1.00 0.00 H new ATOM 0 HA ILE A 54 10.364 0.377 -1.434 1.00 0.00 H new ATOM 0 HB ILE A 54 11.444 0.228 -4.148 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.789 -0.416 -1.493 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.556 -1.450 -2.187 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.617 1.275 -3.698 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.284 2.454 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 54 12.973 1.933 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.795 -2.270 -2.731 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.939 -1.766 -4.207 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.191 -0.716 -3.502 1.00 0.00 H new ATOM 863 N CYS A 55 10.634 2.761 -0.866 1.00 0.00 N ATOM 864 CA CYS A 55 10.583 4.153 -0.407 1.00 0.00 C ATOM 865 C CYS A 55 11.723 4.964 -1.015 1.00 0.00 C ATOM 866 O CYS A 55 12.452 4.487 -1.883 1.00 0.00 O ATOM 867 CB CYS A 55 10.725 4.267 1.122 1.00 0.00 C ATOM 868 SG CYS A 55 9.936 2.981 2.111 1.00 0.00 S ATOM 0 H CYS A 55 10.941 2.104 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 55 9.611 4.535 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.788 4.278 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.318 5.230 1.430 1.00 0.00 H new ATOM 0 HG CYS A 55 9.935 1.863 1.448 1.00 0.00 H new ATOM 873 N GLU A 56 11.893 6.182 -0.528 1.00 0.00 N ATOM 874 CA GLU A 56 13.044 6.987 -0.877 1.00 0.00 C ATOM 875 C GLU A 56 14.221 6.490 -0.046 1.00 0.00 C ATOM 876 O GLU A 56 15.378 6.514 -0.470 1.00 0.00 O ATOM 877 CB GLU A 56 12.748 8.460 -0.574 1.00 0.00 C ATOM 878 CG GLU A 56 13.893 9.406 -0.875 1.00 0.00 C ATOM 879 CD GLU A 56 13.654 10.789 -0.308 1.00 0.00 C ATOM 880 OE1 GLU A 56 13.815 10.965 0.916 1.00 0.00 O ATOM 881 OE2 GLU A 56 13.302 11.710 -1.076 1.00 0.00 O ATOM 0 H GLU A 56 11.242 6.634 0.114 1.00 0.00 H new ATOM 0 HA GLU A 56 13.277 6.902 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.877 8.769 -1.152 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.482 8.555 0.479 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.816 9.000 -0.462 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.031 9.476 -1.954 1.00 0.00 H new ATOM 888 N ASP A 57 13.871 5.982 1.130 1.00 0.00 N ATOM 889 CA ASP A 57 14.831 5.545 2.129 1.00 0.00 C ATOM 890 C ASP A 57 15.557 4.257 1.708 1.00 0.00 C ATOM 891 O ASP A 57 16.786 4.201 1.733 1.00 0.00 O ATOM 892 CB ASP A 57 14.103 5.361 3.476 1.00 0.00 C ATOM 893 CG ASP A 57 13.757 3.919 3.810 1.00 0.00 C ATOM 894 OD1 ASP A 57 14.483 3.305 4.619 1.00 0.00 O ATOM 895 OD2 ASP A 57 12.762 3.396 3.258 1.00 0.00 O ATOM 0 H ASP A 57 12.900 5.862 1.417 1.00 0.00 H new ATOM 0 HA ASP A 57 15.601 6.310 2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.729 5.766 4.272 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.185 5.949 3.462 1.00 0.00 H new ATOM 900 N CYS A 58 14.808 3.236 1.304 1.00 0.00 N ATOM 901 CA CYS A 58 15.405 1.967 0.919 1.00 0.00 C ATOM 902 C CYS A 58 16.065 2.078 -0.452 1.00 0.00 C ATOM 903 O CYS A 58 17.102 1.471 -0.683 1.00 0.00 O ATOM 904 CB CYS A 58 14.360 0.843 0.951 1.00 0.00 C ATOM 905 SG CYS A 58 12.762 1.329 0.295 1.00 0.00 S ATOM 0 H CYS A 58 13.791 3.264 1.236 1.00 0.00 H new ATOM 0 HA CYS A 58 16.181 1.716 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 58 14.735 -0.006 0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.234 0.505 1.980 1.00 0.00 H new ATOM 0 HG CYS A 58 11.863 0.462 0.656 1.00 0.00 H new ATOM 910 N GLN A 59 15.474 2.877 -1.349 1.00 0.00 N ATOM 911 CA GLN A 59 16.043 3.094 -2.686 1.00 0.00 C ATOM 912 C GLN A 59 17.444 3.676 -2.569 1.00 0.00 C ATOM 913 O GLN A 59 18.322 3.378 -3.365 1.00 0.00 O ATOM 914 CB GLN A 59 15.154 4.035 -3.518 1.00 0.00 C ATOM 915 CG GLN A 59 15.412 3.975 -5.030 1.00 0.00 C ATOM 916 CD GLN A 59 16.686 4.667 -5.504 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.346 4.185 -6.425 1.00 0.00 O ATOM 918 NE2 GLN A 59 17.011 5.825 -4.944 1.00 0.00 N ATOM 0 H GLN A 59 14.605 3.382 -1.175 1.00 0.00 H new ATOM 0 HA GLN A 59 16.093 2.131 -3.194 1.00 0.00 H new ATOM 0 HB2 GLN A 59 14.109 3.789 -3.330 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.308 5.058 -3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 59 15.453 2.929 -5.333 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.562 4.423 -5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 59 16.445 6.200 -4.182 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.827 6.340 -5.275 1.00 0.00 H new ATOM 927 N GLU A 60 17.637 4.502 -1.561 1.00 0.00 N ATOM 928 CA GLU A 60 18.907 5.170 -1.344 1.00 0.00 C ATOM 929 C GLU A 60 19.971 4.171 -0.929 1.00 0.00 C ATOM 930 O GLU A 60 21.054 4.130 -1.502 1.00 0.00 O ATOM 931 CB GLU A 60 18.724 6.215 -0.259 1.00 0.00 C ATOM 932 CG GLU A 60 19.559 7.477 -0.431 1.00 0.00 C ATOM 933 CD GLU A 60 21.004 7.295 -0.017 1.00 0.00 C ATOM 934 OE1 GLU A 60 21.889 7.359 -0.891 1.00 0.00 O ATOM 935 OE2 GLU A 60 21.260 7.104 1.191 1.00 0.00 O ATOM 0 H GLU A 60 16.922 4.730 -0.871 1.00 0.00 H new ATOM 0 HA GLU A 60 19.232 5.645 -2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.672 6.497 -0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.968 5.764 0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.523 7.790 -1.475 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.117 8.281 0.158 1.00 0.00 H new ATOM 942 N ALA A 61 19.634 3.345 0.053 1.00 0.00 N ATOM 943 CA ALA A 61 20.533 2.303 0.514 1.00 0.00 C ATOM 944 C ALA A 61 20.760 1.339 -0.626 1.00 0.00 C ATOM 945 O ALA A 61 21.807 0.705 -0.747 1.00 0.00 O ATOM 946 CB ALA A 61 19.949 1.581 1.717 1.00 0.00 C ATOM 0 H ALA A 61 18.741 3.379 0.545 1.00 0.00 H new ATOM 0 HA ALA A 61 21.481 2.742 0.826 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.639 0.804 2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.791 2.293 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.997 1.127 1.442 1.00 0.00 H new ATOM 952 N LEU A 62 19.740 1.246 -1.453 1.00 0.00 N ATOM 953 CA LEU A 62 19.741 0.376 -2.591 1.00 0.00 C ATOM 954 C LEU A 62 20.721 0.848 -3.657 1.00 0.00 C ATOM 955 O LEU A 62 21.643 0.130 -4.037 1.00 0.00 O ATOM 956 CB LEU A 62 18.342 0.344 -3.174 1.00 0.00 C ATOM 957 CG LEU A 62 17.804 -1.049 -3.340 1.00 0.00 C ATOM 958 CD1 LEU A 62 17.126 -1.524 -2.066 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.871 -1.148 -4.533 1.00 0.00 C ATOM 0 H LEU A 62 18.880 1.783 -1.345 1.00 0.00 H new ATOM 0 HA LEU A 62 20.052 -0.618 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.672 0.911 -2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.347 0.843 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 62 18.649 -1.709 -3.536 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.745 -2.535 -2.212 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.846 -1.522 -1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.299 -0.856 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.501 -2.170 -4.622 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.030 -0.469 -4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.411 -0.877 -5.440 1.00 0.00 H new ATOM 971 N ASP A 63 20.495 2.060 -4.124 1.00 0.00 N ATOM 972 CA ASP A 63 21.278 2.657 -5.200 1.00 0.00 C ATOM 973 C ASP A 63 22.705 2.976 -4.741 1.00 0.00 C ATOM 974 O ASP A 63 23.650 2.906 -5.527 1.00 0.00 O ATOM 975 CB ASP A 63 20.556 3.916 -5.708 1.00 0.00 C ATOM 976 CG ASP A 63 21.255 4.584 -6.874 1.00 0.00 C ATOM 977 OD1 ASP A 63 22.250 5.302 -6.654 1.00 0.00 O ATOM 978 OD2 ASP A 63 20.796 4.407 -8.022 1.00 0.00 O ATOM 0 H ASP A 63 19.757 2.668 -3.767 1.00 0.00 H new ATOM 0 HA ASP A 63 21.365 1.942 -6.018 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.543 3.648 -6.007 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.469 4.630 -4.889 1.00 0.00 H new