USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 CYS SG : rot -67:sc= 1.74 USER MOD Set 1.2: A 10 CYS SG : rot 164:sc= 0.244 USER MOD Set 1.3: A 55 CYS SG : rot -51:sc= 1.07 USER MOD Set 1.4: A 58 CYS SG : rot 141:sc= 0.979 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) 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= -0.0918 X(o=-0.092,f=-0.0047) USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0629) USER MOD Single : A 33 THR OG1 : rot 28:sc= 0.023 USER MOD Single : A 34 ASN : amide:sc= -0.0186 K(o=-0.019,f=-1) USER MOD Single : A 38 ASN :FLIP amide:sc= 0.722 F(o=0,f=0.72) USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0809 X(o=-0.081,f=-0.021) USER MOD Single : A 53 THR OG1 : rot -111:sc= 0.237 USER MOD Single : A 59 GLN : amide:sc= -1.78! C(o=-1.8!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -1.682 4.514 -7.054 1.00 0.00 N ATOM 59 CA LEU A 3 -1.707 3.235 -6.357 1.00 0.00 C ATOM 60 C LEU A 3 -1.244 3.431 -4.924 1.00 0.00 C ATOM 61 O LEU A 3 -0.486 4.355 -4.631 1.00 0.00 O ATOM 62 CB LEU A 3 -0.828 2.182 -7.055 1.00 0.00 C ATOM 63 CG LEU A 3 -1.322 1.687 -8.412 1.00 0.00 C ATOM 64 CD1 LEU A 3 -1.037 2.720 -9.462 1.00 0.00 C ATOM 65 CD2 LEU A 3 -0.667 0.367 -8.776 1.00 0.00 C ATOM 0 HA LEU A 3 -2.732 2.865 -6.370 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.170 2.600 -7.185 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.730 1.323 -6.391 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.398 1.524 -8.354 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.391 2.363 -10.429 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.549 3.648 -9.208 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.037 2.901 -9.513 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.034 0.034 -9.747 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.414 0.498 -8.823 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.910 -0.380 -8.020 1.00 0.00 H new ATOM 77 N HIS A 4 -1.702 2.567 -4.033 1.00 0.00 N ATOM 78 CA HIS A 4 -1.326 2.672 -2.635 1.00 0.00 C ATOM 79 C HIS A 4 -0.019 1.943 -2.429 1.00 0.00 C ATOM 80 O HIS A 4 0.079 0.740 -2.669 1.00 0.00 O ATOM 81 CB HIS A 4 -2.394 2.075 -1.714 1.00 0.00 C ATOM 82 CG HIS A 4 -3.733 2.737 -1.810 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.909 2.041 -2.015 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.084 4.043 -1.717 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.918 2.889 -2.044 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.445 4.107 -1.865 1.00 0.00 N ATOM 0 H HIS A 4 -2.329 1.792 -4.251 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.224 3.728 -2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.508 1.017 -1.948 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.044 2.138 -0.684 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.416 4.877 -1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.956 2.630 -2.190 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -6.003 4.960 -1.841 1.00 0.00 H new ATOM 95 N TYR A 5 0.964 2.668 -1.952 1.00 0.00 N ATOM 96 CA TYR A 5 2.310 2.143 -1.834 1.00 0.00 C ATOM 97 C TYR A 5 2.597 1.678 -0.423 1.00 0.00 C ATOM 98 O TYR A 5 2.424 2.432 0.533 1.00 0.00 O ATOM 99 CB TYR A 5 3.334 3.201 -2.225 1.00 0.00 C ATOM 100 CG TYR A 5 3.550 3.362 -3.708 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.583 4.156 -4.168 1.00 0.00 C ATOM 102 CD2 TYR A 5 2.748 2.722 -4.642 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.816 4.315 -5.513 1.00 0.00 C ATOM 104 CE2 TYR A 5 2.974 2.872 -5.995 1.00 0.00 C ATOM 105 CZ TYR A 5 4.008 3.672 -6.427 1.00 0.00 C ATOM 106 OH TYR A 5 4.235 3.827 -7.773 1.00 0.00 O ATOM 0 H TYR A 5 0.859 3.632 -1.636 1.00 0.00 H new ATOM 0 HA TYR A 5 2.386 1.291 -2.510 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.019 4.160 -1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.287 2.952 -1.759 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.220 4.661 -3.457 1.00 0.00 H new ATOM 0 HD2 TYR A 5 1.934 2.097 -4.305 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.628 4.941 -5.853 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.344 2.365 -6.711 1.00 0.00 H new ATOM 0 HH TYR A 5 3.577 3.305 -8.278 1.00 0.00 H new ATOM 116 N TYR A 6 3.032 0.439 -0.308 1.00 0.00 N ATOM 117 CA TYR A 6 3.480 -0.112 0.955 1.00 0.00 C ATOM 118 C TYR A 6 4.822 -0.790 0.727 1.00 0.00 C ATOM 119 O TYR A 6 4.984 -1.537 -0.238 1.00 0.00 O ATOM 120 CB TYR A 6 2.442 -1.094 1.497 1.00 0.00 C ATOM 121 CG TYR A 6 1.075 -0.469 1.655 1.00 0.00 C ATOM 122 CD1 TYR A 6 0.109 -0.594 0.662 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.756 0.261 2.791 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.133 -0.011 0.800 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.488 0.844 2.936 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.426 0.706 1.937 1.00 0.00 C ATOM 127 OH TYR A 6 -2.661 1.291 2.070 1.00 0.00 O ATOM 0 H TYR A 6 3.085 -0.215 -1.089 1.00 0.00 H new ATOM 0 HA TYR A 6 3.598 0.677 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.371 -1.949 0.825 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.777 -1.475 2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.335 -1.157 -0.232 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.491 0.375 3.574 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.872 -0.117 0.020 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.724 1.405 3.828 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.710 1.760 2.929 1.00 0.00 H new ATOM 137 N CYS A 7 5.797 -0.502 1.570 1.00 0.00 N ATOM 138 CA CYS A 7 7.145 -0.945 1.290 1.00 0.00 C ATOM 139 C CYS A 7 7.360 -2.395 1.607 1.00 0.00 C ATOM 140 O CYS A 7 6.932 -2.902 2.646 1.00 0.00 O ATOM 141 CB CYS A 7 8.215 -0.136 2.017 1.00 0.00 C ATOM 142 SG CYS A 7 9.846 -0.462 1.283 1.00 0.00 S ATOM 0 H CYS A 7 5.683 0.025 2.436 1.00 0.00 H new ATOM 0 HA CYS A 7 7.251 -0.786 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.984 0.927 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.224 -0.398 3.075 1.00 0.00 H new ATOM 0 HG CYS A 7 10.191 -1.693 1.521 1.00 0.00 H new ATOM 147 N ARG A 8 8.053 -3.042 0.694 1.00 0.00 N ATOM 148 CA ARG A 8 8.557 -4.365 0.926 1.00 0.00 C ATOM 149 C ARG A 8 9.606 -4.301 2.030 1.00 0.00 C ATOM 150 O ARG A 8 10.508 -3.459 2.011 1.00 0.00 O ATOM 151 CB ARG A 8 9.162 -4.951 -0.353 1.00 0.00 C ATOM 152 CG ARG A 8 10.350 -4.162 -0.859 1.00 0.00 C ATOM 153 CD ARG A 8 11.035 -4.840 -2.025 1.00 0.00 C ATOM 154 NE ARG A 8 12.318 -4.209 -2.295 1.00 0.00 N ATOM 155 CZ ARG A 8 13.110 -4.514 -3.321 1.00 0.00 C ATOM 156 NH1 ARG A 8 12.741 -5.430 -4.203 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.278 -3.903 -3.458 1.00 0.00 N ATOM 0 H ARG A 8 8.279 -2.661 -0.225 1.00 0.00 H new ATOM 0 HA ARG A 8 7.738 -5.016 1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.469 -5.980 -0.165 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.397 -4.983 -1.129 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.021 -3.168 -1.162 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.066 -4.027 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.182 -5.897 -1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.401 -4.784 -2.910 1.00 0.00 H new ATOM 0 HE ARG A 8 12.633 -3.482 -1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.845 -5.907 -4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.352 -5.659 -4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.569 -3.200 -2.778 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.886 -4.135 -4.243 1.00 0.00 H new ATOM 171 N HIS A 9 9.387 -5.126 3.023 1.00 0.00 N ATOM 172 CA HIS A 9 10.319 -5.351 4.139 1.00 0.00 C ATOM 173 C HIS A 9 10.088 -4.338 5.254 1.00 0.00 C ATOM 174 O HIS A 9 10.062 -4.697 6.430 1.00 0.00 O ATOM 175 CB HIS A 9 11.786 -5.319 3.667 1.00 0.00 C ATOM 176 CG HIS A 9 12.799 -5.590 4.746 1.00 0.00 C ATOM 177 ND1 HIS A 9 13.427 -6.809 4.904 1.00 0.00 N ATOM 178 CD2 HIS A 9 13.310 -4.782 5.708 1.00 0.00 C ATOM 179 CE1 HIS A 9 14.274 -6.736 5.914 1.00 0.00 C ATOM 180 NE2 HIS A 9 14.221 -5.520 6.416 1.00 0.00 N ATOM 0 H HIS A 9 8.536 -5.683 3.095 1.00 0.00 H new ATOM 0 HA HIS A 9 10.121 -6.347 4.535 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.914 -6.055 2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 9 11.992 -4.341 3.231 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.047 -3.749 5.883 1.00 0.00 H new ATOM 0 HE1 HIS A 9 14.904 -7.538 6.269 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.771 -5.182 7.206 1.00 0.00 H new ATOM 189 N CYS A 10 9.922 -3.082 4.887 1.00 0.00 N ATOM 190 CA CYS A 10 9.689 -2.032 5.869 1.00 0.00 C ATOM 191 C CYS A 10 8.245 -2.036 6.350 1.00 0.00 C ATOM 192 O CYS A 10 7.968 -1.895 7.540 1.00 0.00 O ATOM 193 CB CYS A 10 10.010 -0.670 5.274 1.00 0.00 C ATOM 194 SG CYS A 10 11.677 -0.525 4.625 1.00 0.00 S ATOM 0 H CYS A 10 9.943 -2.761 3.919 1.00 0.00 H new ATOM 0 HA CYS A 10 10.344 -2.227 6.718 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.301 -0.459 4.473 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.862 0.092 6.039 1.00 0.00 H new ATOM 0 HG CYS A 10 11.753 0.519 3.854 1.00 0.00 H new ATOM 199 N GLY A 11 7.329 -2.210 5.411 1.00 0.00 N ATOM 200 CA GLY A 11 5.923 -2.092 5.726 1.00 0.00 C ATOM 201 C GLY A 11 5.476 -0.644 5.749 1.00 0.00 C ATOM 202 O GLY A 11 4.353 -0.341 6.148 1.00 0.00 O ATOM 0 H GLY A 11 7.535 -2.431 4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.337 -2.643 4.990 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.727 -2.549 6.696 1.00 0.00 H new ATOM 206 N VAL A 12 6.359 0.257 5.313 1.00 0.00 N ATOM 207 CA VAL A 12 6.056 1.674 5.329 1.00 0.00 C ATOM 208 C VAL A 12 5.154 2.066 4.183 1.00 0.00 C ATOM 209 O VAL A 12 5.356 1.660 3.040 1.00 0.00 O ATOM 210 CB VAL A 12 7.323 2.566 5.348 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.332 2.140 4.309 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.961 4.011 5.111 1.00 0.00 C ATOM 0 H VAL A 12 7.283 0.024 4.948 1.00 0.00 H new ATOM 0 HA VAL A 12 5.526 1.850 6.265 1.00 0.00 H new ATOM 0 HB VAL A 12 7.771 2.451 6.335 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.203 2.793 4.359 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.638 1.111 4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.884 2.208 3.318 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.865 4.620 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.475 4.110 4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.281 4.349 5.893 1.00 0.00 H new ATOM 222 N LYS A 13 4.153 2.856 4.515 1.00 0.00 N ATOM 223 CA LYS A 13 3.193 3.329 3.538 1.00 0.00 C ATOM 224 C LYS A 13 3.830 4.441 2.721 1.00 0.00 C ATOM 225 O LYS A 13 3.789 5.607 3.107 1.00 0.00 O ATOM 226 CB LYS A 13 1.935 3.846 4.240 1.00 0.00 C ATOM 227 CG LYS A 13 1.466 2.959 5.383 1.00 0.00 C ATOM 228 CD LYS A 13 0.246 3.541 6.077 1.00 0.00 C ATOM 229 CE LYS A 13 -0.083 2.791 7.360 1.00 0.00 C ATOM 230 NZ LYS A 13 -0.281 1.333 7.129 1.00 0.00 N ATOM 0 H LYS A 13 3.982 3.187 5.465 1.00 0.00 H new ATOM 0 HA LYS A 13 2.906 2.508 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.129 4.847 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.132 3.936 3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.229 1.966 5.000 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.273 2.838 6.105 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.424 4.592 6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.610 3.502 5.403 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.723 2.936 8.080 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.986 3.212 7.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.650 0.891 7.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.959 1.193 6.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.628 0.895 6.877 1.00 0.00 H new ATOM 244 N VAL A 14 4.403 4.071 1.586 1.00 0.00 N ATOM 245 CA VAL A 14 5.185 5.004 0.783 1.00 0.00 C ATOM 246 C VAL A 14 4.287 6.057 0.136 1.00 0.00 C ATOM 247 O VAL A 14 4.703 7.199 -0.069 1.00 0.00 O ATOM 248 CB VAL A 14 5.993 4.299 -0.334 1.00 0.00 C ATOM 249 CG1 VAL A 14 7.319 4.998 -0.539 1.00 0.00 C ATOM 250 CG2 VAL A 14 6.221 2.821 -0.048 1.00 0.00 C ATOM 0 H VAL A 14 4.342 3.130 1.198 1.00 0.00 H new ATOM 0 HA VAL A 14 5.885 5.475 1.473 1.00 0.00 H new ATOM 0 HB VAL A 14 5.399 4.362 -1.246 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.878 4.493 -1.327 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.143 6.035 -0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.892 4.970 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.792 2.377 -0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.775 2.712 0.885 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.260 2.315 0.039 1.00 0.00 H new ATOM 260 N GLY A 15 3.051 5.670 -0.163 1.00 0.00 N ATOM 261 CA GLY A 15 2.123 6.581 -0.815 1.00 0.00 C ATOM 262 C GLY A 15 1.578 7.624 0.136 1.00 0.00 C ATOM 263 O GLY A 15 0.921 8.579 -0.278 1.00 0.00 O ATOM 0 H GLY A 15 2.674 4.743 0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.627 7.077 -1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.296 6.012 -1.239 1.00 0.00 H new ATOM 515 N THR A 33 -15.904 -12.097 5.308 1.00 0.00 N ATOM 516 CA THR A 33 -16.635 -13.354 5.178 1.00 0.00 C ATOM 517 C THR A 33 -16.554 -13.898 3.743 1.00 0.00 C ATOM 518 O THR A 33 -15.649 -14.666 3.418 1.00 0.00 O ATOM 519 CB THR A 33 -18.103 -13.186 5.614 1.00 0.00 C ATOM 520 OG1 THR A 33 -18.165 -12.858 7.007 1.00 0.00 O ATOM 521 CG2 THR A 33 -18.908 -14.441 5.334 1.00 0.00 C ATOM 0 HA THR A 33 -16.164 -14.080 5.840 1.00 0.00 H new ATOM 0 HB THR A 33 -18.539 -12.373 5.034 1.00 0.00 H new ATOM 0 HG1 THR A 33 -17.344 -12.393 7.270 1.00 0.00 H new ATOM 0 HG21 THR A 33 -19.939 -14.290 5.653 1.00 0.00 H new ATOM 0 HG22 THR A 33 -18.886 -14.656 4.266 1.00 0.00 H new ATOM 0 HG23 THR A 33 -18.478 -15.279 5.882 1.00 0.00 H new ATOM 529 N ASN A 34 -17.474 -13.480 2.879 1.00 0.00 N ATOM 530 CA ASN A 34 -17.437 -13.889 1.482 1.00 0.00 C ATOM 531 C ASN A 34 -16.330 -13.134 0.783 1.00 0.00 C ATOM 532 O ASN A 34 -15.612 -13.677 -0.055 1.00 0.00 O ATOM 533 CB ASN A 34 -18.776 -13.617 0.789 1.00 0.00 C ATOM 534 CG ASN A 34 -19.885 -14.534 1.266 1.00 0.00 C ATOM 535 OD1 ASN A 34 -19.640 -15.671 1.663 1.00 0.00 O ATOM 536 ND2 ASN A 34 -21.114 -14.049 1.220 1.00 0.00 N ATOM 0 H ASN A 34 -18.249 -12.862 3.121 1.00 0.00 H new ATOM 0 HA ASN A 34 -17.250 -14.962 1.432 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -19.067 -12.581 0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -18.652 -13.734 -0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -21.901 -14.624 1.521 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -21.275 -13.100 0.884 1.00 0.00 H new ATOM 543 N GLU A 35 -16.173 -11.885 1.182 1.00 0.00 N ATOM 544 CA GLU A 35 -15.147 -11.016 0.612 1.00 0.00 C ATOM 545 C GLU A 35 -13.786 -11.445 1.139 1.00 0.00 C ATOM 546 O GLU A 35 -12.754 -11.253 0.496 1.00 0.00 O ATOM 547 CB GLU A 35 -15.423 -9.559 0.983 1.00 0.00 C ATOM 548 CG GLU A 35 -16.904 -9.239 1.085 1.00 0.00 C ATOM 549 CD GLU A 35 -17.180 -7.765 1.299 1.00 0.00 C ATOM 550 OE1 GLU A 35 -17.011 -7.289 2.439 1.00 0.00 O ATOM 551 OE2 GLU A 35 -17.579 -7.080 0.333 1.00 0.00 O ATOM 0 H GLU A 35 -16.744 -11.443 1.902 1.00 0.00 H new ATOM 0 HA GLU A 35 -15.160 -11.100 -0.475 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.943 -9.336 1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -14.968 -8.908 0.237 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -17.404 -9.568 0.174 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -17.336 -9.807 1.909 1.00 0.00 H new ATOM 558 N GLU A 36 -13.823 -12.054 2.315 1.00 0.00 N ATOM 559 CA GLU A 36 -12.631 -12.572 2.983 1.00 0.00 C ATOM 560 C GLU A 36 -11.892 -13.562 2.089 1.00 0.00 C ATOM 561 O GLU A 36 -10.671 -13.495 1.937 1.00 0.00 O ATOM 562 CB GLU A 36 -13.041 -13.267 4.280 1.00 0.00 C ATOM 563 CG GLU A 36 -11.891 -13.845 5.082 1.00 0.00 C ATOM 564 CD GLU A 36 -12.378 -14.588 6.307 1.00 0.00 C ATOM 565 OE1 GLU A 36 -12.652 -15.801 6.203 1.00 0.00 O ATOM 566 OE2 GLU A 36 -12.505 -13.961 7.378 1.00 0.00 O ATOM 0 H GLU A 36 -14.685 -12.205 2.839 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.964 -11.738 3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -13.578 -12.553 4.904 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.739 -14.070 4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.313 -14.521 4.453 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -11.220 -13.042 5.387 1.00 0.00 H new ATOM 573 N ARG A 37 -12.650 -14.476 1.496 1.00 0.00 N ATOM 574 CA ARG A 37 -12.080 -15.513 0.650 1.00 0.00 C ATOM 575 C ARG A 37 -11.507 -14.919 -0.630 1.00 0.00 C ATOM 576 O ARG A 37 -10.518 -15.418 -1.169 1.00 0.00 O ATOM 577 CB ARG A 37 -13.137 -16.562 0.307 1.00 0.00 C ATOM 578 CG ARG A 37 -13.731 -17.248 1.527 1.00 0.00 C ATOM 579 CD ARG A 37 -14.698 -18.351 1.133 1.00 0.00 C ATOM 580 NE ARG A 37 -15.821 -17.849 0.340 1.00 0.00 N ATOM 581 CZ ARG A 37 -16.992 -18.470 0.240 1.00 0.00 C ATOM 582 NH1 ARG A 37 -17.179 -19.640 0.841 1.00 0.00 N ATOM 583 NH2 ARG A 37 -17.970 -17.935 -0.477 1.00 0.00 N ATOM 0 H ARG A 37 -13.665 -14.519 1.587 1.00 0.00 H new ATOM 0 HA ARG A 37 -11.271 -15.990 1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.938 -16.087 -0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.692 -17.316 -0.343 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.930 -17.666 2.136 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.249 -16.512 2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.165 -19.112 0.563 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.079 -18.835 2.032 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.698 -16.972 -0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.423 -20.063 1.380 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.078 -20.115 0.763 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.825 -17.045 -0.954 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.868 -18.413 -0.552 1.00 0.00 H new ATOM 597 N ASN A 38 -12.123 -13.844 -1.101 1.00 0.00 N ATOM 598 CA ASN A 38 -11.697 -13.194 -2.335 1.00 0.00 C ATOM 599 C ASN A 38 -10.397 -12.430 -2.133 1.00 0.00 C ATOM 600 O ASN A 38 -9.493 -12.500 -2.968 1.00 0.00 O ATOM 601 CB ASN A 38 -12.778 -12.246 -2.853 1.00 0.00 C ATOM 602 CG ASN A 38 -13.959 -12.977 -3.461 1.00 0.00 C ATOM 603 OD1 ASN A 38 -13.898 -13.221 -4.759 1.00 0.00 O flip ATOM 604 ND2 ASN A 38 -14.917 -13.320 -2.770 1.00 0.00 N flip ATOM 0 H ASN A 38 -12.922 -13.401 -0.647 1.00 0.00 H new ATOM 0 HA ASN A 38 -11.529 -13.977 -3.075 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -13.128 -11.619 -2.033 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -12.344 -11.581 -3.600 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -14.926 -13.113 -1.771 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -15.703 -13.812 -3.196 1.00 0.00 H new ATOM 611 N ASP A 39 -10.300 -11.708 -1.021 1.00 0.00 N ATOM 612 CA ASP A 39 -9.093 -10.948 -0.715 1.00 0.00 C ATOM 613 C ASP A 39 -7.928 -11.885 -0.438 1.00 0.00 C ATOM 614 O ASP A 39 -6.780 -11.567 -0.744 1.00 0.00 O ATOM 615 CB ASP A 39 -9.305 -10.021 0.482 1.00 0.00 C ATOM 616 CG ASP A 39 -8.058 -9.213 0.800 1.00 0.00 C ATOM 617 OD1 ASP A 39 -7.361 -9.544 1.776 1.00 0.00 O ATOM 618 OD2 ASP A 39 -7.768 -8.246 0.063 1.00 0.00 O ATOM 0 H ASP A 39 -11.038 -11.633 -0.321 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.862 -10.335 -1.587 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -10.133 -9.344 0.275 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -9.587 -10.612 1.353 1.00 0.00 H new ATOM 623 N MET A 40 -8.236 -13.052 0.125 1.00 0.00 N ATOM 624 CA MET A 40 -7.220 -14.063 0.388 1.00 0.00 C ATOM 625 C MET A 40 -6.613 -14.547 -0.924 1.00 0.00 C ATOM 626 O MET A 40 -5.450 -14.952 -0.976 1.00 0.00 O ATOM 627 CB MET A 40 -7.821 -15.242 1.157 1.00 0.00 C ATOM 628 CG MET A 40 -6.798 -16.293 1.559 1.00 0.00 C ATOM 629 SD MET A 40 -5.510 -15.629 2.634 1.00 0.00 S ATOM 630 CE MET A 40 -4.514 -17.091 2.909 1.00 0.00 C ATOM 0 H MET A 40 -9.180 -13.318 0.406 1.00 0.00 H new ATOM 0 HA MET A 40 -6.436 -13.616 0.999 1.00 0.00 H new ATOM 0 HB2 MET A 40 -8.315 -14.866 2.053 1.00 0.00 H new ATOM 0 HB3 MET A 40 -8.589 -15.711 0.543 1.00 0.00 H new ATOM 0 HG2 MET A 40 -7.305 -17.112 2.068 1.00 0.00 H new ATOM 0 HG3 MET A 40 -6.339 -16.710 0.663 1.00 0.00 H new ATOM 0 HE1 MET A 40 -3.674 -16.842 3.558 1.00 0.00 H new ATOM 0 HE2 MET A 40 -5.122 -17.862 3.382 1.00 0.00 H new ATOM 0 HE3 MET A 40 -4.138 -17.460 1.955 1.00 0.00 H new ATOM 761 N VAL A 49 -6.051 -0.348 -5.193 1.00 0.00 N ATOM 762 CA VAL A 49 -4.707 -0.391 -5.733 1.00 0.00 C ATOM 763 C VAL A 49 -3.694 -0.582 -4.612 1.00 0.00 C ATOM 764 O VAL A 49 -3.248 0.375 -3.995 1.00 0.00 O ATOM 765 CB VAL A 49 -4.384 0.888 -6.544 1.00 0.00 C ATOM 766 CG1 VAL A 49 -4.857 0.729 -7.978 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.031 2.128 -5.925 1.00 0.00 C ATOM 0 HA VAL A 49 -4.644 -1.240 -6.413 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.303 1.026 -6.526 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.625 1.634 -8.540 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.352 -0.122 -8.435 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.934 0.561 -7.989 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.781 3.005 -6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.113 2.001 -5.902 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.660 2.263 -4.909 1.00 0.00 H new ATOM 777 N HIS A 50 -3.335 -1.830 -4.361 1.00 0.00 N ATOM 778 CA HIS A 50 -2.445 -2.176 -3.261 1.00 0.00 C ATOM 779 C HIS A 50 -1.164 -2.800 -3.803 1.00 0.00 C ATOM 780 O HIS A 50 -1.173 -3.936 -4.280 1.00 0.00 O ATOM 781 CB HIS A 50 -3.158 -3.157 -2.322 1.00 0.00 C ATOM 782 CG HIS A 50 -2.498 -3.345 -0.988 1.00 0.00 C ATOM 783 ND1 HIS A 50 -3.138 -3.070 0.200 1.00 0.00 N ATOM 784 CD2 HIS A 50 -1.273 -3.816 -0.650 1.00 0.00 C ATOM 785 CE1 HIS A 50 -2.342 -3.364 1.208 1.00 0.00 C ATOM 786 NE2 HIS A 50 -1.204 -3.817 0.719 1.00 0.00 N ATOM 0 H HIS A 50 -3.650 -2.630 -4.910 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.183 -1.274 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -4.178 -2.807 -2.161 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.228 -4.126 -2.817 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.497 -4.131 -1.331 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.581 -3.253 2.255 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -0.401 -4.120 1.271 1.00 0.00 H new ATOM 795 N VAL A 51 -0.068 -2.062 -3.732 1.00 0.00 N ATOM 796 CA VAL A 51 1.197 -2.524 -4.286 1.00 0.00 C ATOM 797 C VAL A 51 2.327 -2.447 -3.269 1.00 0.00 C ATOM 798 O VAL A 51 2.381 -1.535 -2.439 1.00 0.00 O ATOM 799 CB VAL A 51 1.596 -1.714 -5.535 1.00 0.00 C ATOM 800 CG1 VAL A 51 0.733 -2.081 -6.723 1.00 0.00 C ATOM 801 CG2 VAL A 51 1.487 -0.232 -5.269 1.00 0.00 C ATOM 0 H VAL A 51 -0.027 -1.141 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 51 1.042 -3.567 -4.564 1.00 0.00 H new ATOM 0 HB VAL A 51 2.632 -1.960 -5.767 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.038 -1.494 -7.589 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.851 -3.142 -6.944 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.312 -1.872 -6.492 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.773 0.320 -6.164 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.459 0.015 -5.003 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.150 0.040 -4.447 1.00 0.00 H new ATOM 811 N LEU A 52 3.218 -3.424 -3.332 1.00 0.00 N ATOM 812 CA LEU A 52 4.409 -3.438 -2.500 1.00 0.00 C ATOM 813 C LEU A 52 5.584 -2.913 -3.312 1.00 0.00 C ATOM 814 O LEU A 52 5.895 -3.446 -4.378 1.00 0.00 O ATOM 815 CB LEU A 52 4.715 -4.852 -1.990 1.00 0.00 C ATOM 816 CG LEU A 52 3.669 -5.483 -1.055 1.00 0.00 C ATOM 817 CD1 LEU A 52 3.261 -4.507 0.036 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.453 -5.968 -1.832 1.00 0.00 C ATOM 0 H LEU A 52 3.136 -4.225 -3.958 1.00 0.00 H new ATOM 0 HA LEU A 52 4.239 -2.802 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.841 -5.506 -2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.671 -4.827 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 52 4.127 -6.351 -0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.521 -4.975 0.685 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.137 -4.232 0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.833 -3.613 -0.417 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.733 -6.409 -1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.992 -5.126 -2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.762 -6.717 -2.561 1.00 0.00 H new ATOM 830 N THR A 53 6.228 -1.868 -2.830 1.00 0.00 N ATOM 831 CA THR A 53 7.267 -1.211 -3.607 1.00 0.00 C ATOM 832 C THR A 53 8.418 -0.741 -2.714 1.00 0.00 C ATOM 833 O THR A 53 8.468 -1.061 -1.525 1.00 0.00 O ATOM 834 CB THR A 53 6.676 -0.015 -4.392 1.00 0.00 C ATOM 835 OG1 THR A 53 7.625 0.499 -5.340 1.00 0.00 O ATOM 836 CG2 THR A 53 6.256 1.097 -3.443 1.00 0.00 C ATOM 0 H THR A 53 6.054 -1.457 -1.913 1.00 0.00 H new ATOM 0 HA THR A 53 7.666 -1.938 -4.314 1.00 0.00 H new ATOM 0 HB THR A 53 5.800 -0.376 -4.931 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.924 1.388 -5.055 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.843 1.928 -4.016 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.500 0.721 -2.754 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.123 1.441 -2.879 1.00 0.00 H new ATOM 844 N ILE A 54 9.339 0.006 -3.310 1.00 0.00 N ATOM 845 CA ILE A 54 10.502 0.542 -2.617 1.00 0.00 C ATOM 846 C ILE A 54 10.187 1.898 -1.987 1.00 0.00 C ATOM 847 O ILE A 54 9.654 2.794 -2.647 1.00 0.00 O ATOM 848 CB ILE A 54 11.695 0.678 -3.604 1.00 0.00 C ATOM 849 CG1 ILE A 54 12.470 -0.630 -3.679 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.629 1.810 -3.215 1.00 0.00 C ATOM 851 CD1 ILE A 54 13.372 -0.727 -4.886 1.00 0.00 C ATOM 0 H ILE A 54 9.298 0.259 -4.297 1.00 0.00 H new ATOM 0 HA ILE A 54 10.773 -0.150 -1.820 1.00 0.00 H new ATOM 0 HB ILE A 54 11.280 0.912 -4.584 1.00 0.00 H new ATOM 0 HG12 ILE A 54 13.071 -0.739 -2.776 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.765 -1.461 -3.695 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.448 1.869 -3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.079 2.751 -3.214 1.00 0.00 H new ATOM 0 HG23 ILE A 54 13.031 1.624 -2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.893 -1.684 -4.875 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.774 -0.650 -5.794 1.00 0.00 H new ATOM 0 HD13 ILE A 54 14.101 0.083 -4.861 1.00 0.00 H new ATOM 863 N CYS A 55 10.497 2.036 -0.701 1.00 0.00 N ATOM 864 CA CYS A 55 10.365 3.321 -0.038 1.00 0.00 C ATOM 865 C CYS A 55 11.599 4.170 -0.316 1.00 0.00 C ATOM 866 O CYS A 55 12.608 3.653 -0.801 1.00 0.00 O ATOM 867 CB CYS A 55 10.143 3.163 1.476 1.00 0.00 C ATOM 868 SG CYS A 55 11.589 2.615 2.418 1.00 0.00 S ATOM 0 H CYS A 55 10.837 1.280 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 55 9.484 3.822 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.809 4.119 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.335 2.449 1.635 1.00 0.00 H new ATOM 0 HG CYS A 55 12.088 1.549 1.866 1.00 0.00 H new ATOM 873 N GLU A 56 11.521 5.453 -0.017 1.00 0.00 N ATOM 874 CA GLU A 56 12.607 6.379 -0.289 1.00 0.00 C ATOM 875 C GLU A 56 13.907 5.894 0.352 1.00 0.00 C ATOM 876 O GLU A 56 14.958 5.875 -0.290 1.00 0.00 O ATOM 877 CB GLU A 56 12.251 7.773 0.233 1.00 0.00 C ATOM 878 CG GLU A 56 10.984 8.369 -0.373 1.00 0.00 C ATOM 879 CD GLU A 56 9.696 7.781 0.188 1.00 0.00 C ATOM 880 OE1 GLU A 56 9.758 6.985 1.152 1.00 0.00 O ATOM 881 OE2 GLU A 56 8.612 8.123 -0.330 1.00 0.00 O ATOM 0 H GLU A 56 10.706 5.883 0.420 1.00 0.00 H new ATOM 0 HA GLU A 56 12.754 6.429 -1.368 1.00 0.00 H new ATOM 0 HB2 GLU A 56 12.132 7.723 1.315 1.00 0.00 H new ATOM 0 HB3 GLU A 56 13.085 8.446 0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.984 9.446 -0.204 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.002 8.216 -1.452 1.00 0.00 H new ATOM 888 N ASP A 57 13.816 5.472 1.609 1.00 0.00 N ATOM 889 CA ASP A 57 14.976 4.971 2.341 1.00 0.00 C ATOM 890 C ASP A 57 15.567 3.737 1.666 1.00 0.00 C ATOM 891 O ASP A 57 16.789 3.593 1.576 1.00 0.00 O ATOM 892 CB ASP A 57 14.598 4.638 3.783 1.00 0.00 C ATOM 893 CG ASP A 57 15.749 4.011 4.542 1.00 0.00 C ATOM 894 OD1 ASP A 57 15.739 2.777 4.730 1.00 0.00 O ATOM 895 OD2 ASP A 57 16.669 4.747 4.950 1.00 0.00 O ATOM 0 H ASP A 57 12.948 5.467 2.144 1.00 0.00 H new ATOM 0 HA ASP A 57 15.730 5.758 2.341 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.280 5.547 4.293 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.748 3.956 3.786 1.00 0.00 H new ATOM 900 N CYS A 58 14.699 2.849 1.191 1.00 0.00 N ATOM 901 CA CYS A 58 15.148 1.673 0.461 1.00 0.00 C ATOM 902 C CYS A 58 15.901 2.081 -0.797 1.00 0.00 C ATOM 903 O CYS A 58 17.031 1.660 -0.996 1.00 0.00 O ATOM 904 CB CYS A 58 13.973 0.770 0.094 1.00 0.00 C ATOM 905 SG CYS A 58 13.528 -0.412 1.382 1.00 0.00 S ATOM 0 H CYS A 58 13.687 2.922 1.299 1.00 0.00 H new ATOM 0 HA CYS A 58 15.820 1.114 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.106 1.392 -0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.218 0.224 -0.817 1.00 0.00 H new ATOM 0 HG CYS A 58 12.234 -0.516 1.447 1.00 0.00 H new ATOM 910 N GLN A 59 15.264 2.913 -1.624 1.00 0.00 N ATOM 911 CA GLN A 59 15.873 3.432 -2.853 1.00 0.00 C ATOM 912 C GLN A 59 17.227 4.080 -2.558 1.00 0.00 C ATOM 913 O GLN A 59 18.170 3.960 -3.333 1.00 0.00 O ATOM 914 CB GLN A 59 14.935 4.464 -3.496 1.00 0.00 C ATOM 915 CG GLN A 59 14.953 4.478 -5.020 1.00 0.00 C ATOM 916 CD GLN A 59 16.282 4.899 -5.605 1.00 0.00 C ATOM 917 OE1 GLN A 59 17.138 4.065 -5.898 1.00 0.00 O ATOM 918 NE2 GLN A 59 16.455 6.197 -5.781 1.00 0.00 N ATOM 0 H GLN A 59 14.314 3.246 -1.462 1.00 0.00 H new ATOM 0 HA GLN A 59 16.031 2.600 -3.539 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.917 4.268 -3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 59 15.205 5.456 -3.134 1.00 0.00 H new ATOM 0 HG2 GLN A 59 14.703 3.483 -5.387 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.177 5.155 -5.378 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.715 6.850 -5.522 1.00 0.00 H new ATOM 0 HE22 GLN A 59 17.328 6.546 -6.176 1.00 0.00 H new ATOM 927 N GLU A 60 17.314 4.749 -1.424 1.00 0.00 N ATOM 928 CA GLU A 60 18.536 5.426 -1.009 1.00 0.00 C ATOM 929 C GLU A 60 19.699 4.461 -0.916 1.00 0.00 C ATOM 930 O GLU A 60 20.727 4.615 -1.584 1.00 0.00 O ATOM 931 CB GLU A 60 18.297 6.038 0.362 1.00 0.00 C ATOM 932 CG GLU A 60 19.445 6.846 0.929 1.00 0.00 C ATOM 933 CD GLU A 60 19.700 8.155 0.209 1.00 0.00 C ATOM 934 OE1 GLU A 60 19.095 9.183 0.595 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.527 8.172 -0.716 1.00 0.00 O ATOM 0 H GLU A 60 16.543 4.841 -0.763 1.00 0.00 H new ATOM 0 HA GLU A 60 18.784 6.188 -1.748 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.418 6.680 0.305 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.061 5.236 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.243 7.056 1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 60 20.352 6.242 0.893 1.00 0.00 H new ATOM 942 N ALA A 61 19.496 3.446 -0.104 1.00 0.00 N ATOM 943 CA ALA A 61 20.484 2.420 0.109 1.00 0.00 C ATOM 944 C ALA A 61 20.654 1.656 -1.178 1.00 0.00 C ATOM 945 O ALA A 61 21.712 1.107 -1.473 1.00 0.00 O ATOM 946 CB ALA A 61 20.049 1.508 1.243 1.00 0.00 C ATOM 0 H ALA A 61 18.636 3.312 0.428 1.00 0.00 H new ATOM 0 HA ALA A 61 21.440 2.860 0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 61 20.802 0.735 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.936 2.092 2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 61 19.097 1.042 0.990 1.00 0.00 H new ATOM 952 N LEU A 62 19.575 1.642 -1.940 1.00 0.00 N ATOM 953 CA LEU A 62 19.482 0.853 -3.134 1.00 0.00 C ATOM 954 C LEU A 62 20.385 1.403 -4.233 1.00 0.00 C ATOM 955 O LEU A 62 21.252 0.698 -4.753 1.00 0.00 O ATOM 956 CB LEU A 62 18.038 0.854 -3.600 1.00 0.00 C ATOM 957 CG LEU A 62 17.611 -0.439 -4.247 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.660 -1.208 -3.346 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.991 -0.203 -5.611 1.00 0.00 C ATOM 0 H LEU A 62 18.737 2.186 -1.737 1.00 0.00 H new ATOM 0 HA LEU A 62 19.811 -0.163 -2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.390 1.055 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 62 17.894 1.670 -4.309 1.00 0.00 H new ATOM 0 HG LEU A 62 18.506 -1.043 -4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.366 -2.137 -3.835 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.157 -1.436 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 62 15.774 -0.604 -3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.696 -1.158 -6.047 1.00 0.00 H new ATOM 0 HD22 LEU A 62 16.114 0.435 -5.506 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.718 0.283 -6.262 1.00 0.00 H new ATOM 971 N ASP A 63 20.164 2.658 -4.592 1.00 0.00 N ATOM 972 CA ASP A 63 20.935 3.307 -5.645 1.00 0.00 C ATOM 973 C ASP A 63 22.348 3.633 -5.159 1.00 0.00 C ATOM 974 O ASP A 63 23.279 3.745 -5.959 1.00 0.00 O ATOM 975 CB ASP A 63 20.203 4.564 -6.132 1.00 0.00 C ATOM 976 CG ASP A 63 20.890 5.238 -7.304 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.022 4.598 -8.370 1.00 0.00 O ATOM 978 OD2 ASP A 63 21.260 6.422 -7.183 1.00 0.00 O ATOM 0 H ASP A 63 19.452 3.252 -4.167 1.00 0.00 H new ATOM 0 HA ASP A 63 21.031 2.622 -6.488 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.186 4.296 -6.420 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.125 5.273 -5.308 1.00 0.00 H new