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 165:sc= 2.29 USER MOD Set 1.2: A 9 HIS : no HD1:sc= -0.0331 X(o=-1.8,f=-2) USER MOD Set 1.3: A 10 CYS SG : rot -67:sc= -4.93! USER MOD Set 1.4: A 55 CYS SG : rot -128:sc= 0.49 USER MOD Set 1.5: A 58 CYS SG : rot 138:sc= 0.352 USER MOD Single : A 4 HIS : no HE2:sc=-0.00498 K(o=-0.005,f=-2.9!) 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 27:sc= 0.0652 USER MOD Single : A 34 ASN : amide:sc= -0.0662 K(o=-0.066,f=-1.2) USER MOD Single : A 38 ASN : amide:sc= -0.0187 K(o=-0.019,f=-0.65) USER MOD Single : A 40 MET CE :methyl 159:sc= 0 (180deg=-0.233) USER MOD Single : A 50 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.079 USER MOD Single : A 59 GLN :FLIP amide:sc= -0.126 F(o=-3.3!,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 58 N LEU A 3 -3.325 4.291 -6.327 1.00 0.00 N ATOM 59 CA LEU A 3 -2.844 2.989 -5.887 1.00 0.00 C ATOM 60 C LEU A 3 -2.180 3.126 -4.532 1.00 0.00 C ATOM 61 O LEU A 3 -1.761 4.217 -4.145 1.00 0.00 O ATOM 62 CB LEU A 3 -1.859 2.383 -6.893 1.00 0.00 C ATOM 63 CG LEU A 3 -2.444 2.012 -8.252 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.532 3.238 -9.117 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.608 0.942 -8.931 1.00 0.00 C ATOM 0 HA LEU A 3 -3.699 2.317 -5.814 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.046 3.092 -7.050 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.421 1.488 -6.450 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.445 1.607 -8.101 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.950 2.970 -10.087 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.174 3.977 -8.637 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.536 3.658 -9.255 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.047 0.696 -9.898 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.593 1.311 -9.077 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.583 0.049 -8.306 1.00 0.00 H new ATOM 77 N HIS A 4 -2.091 2.028 -3.811 1.00 0.00 N ATOM 78 CA HIS A 4 -1.595 2.075 -2.449 1.00 0.00 C ATOM 79 C HIS A 4 -0.174 1.605 -2.407 1.00 0.00 C ATOM 80 O HIS A 4 0.131 0.491 -2.809 1.00 0.00 O ATOM 81 CB HIS A 4 -2.426 1.217 -1.513 1.00 0.00 C ATOM 82 CG HIS A 4 -3.792 1.753 -1.266 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.935 1.075 -1.602 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.192 2.905 -0.689 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.983 1.789 -1.249 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.562 2.907 -0.684 1.00 0.00 N ATOM 0 H HIS A 4 -2.353 1.099 -4.140 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.662 3.110 -2.115 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.509 0.214 -1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.904 1.123 -0.561 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.968 0.161 -2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.550 3.683 -0.302 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.015 1.508 -1.397 1.00 0.00 H new ATOM 95 N TYR A 5 0.673 2.451 -1.894 1.00 0.00 N ATOM 96 CA TYR A 5 2.088 2.171 -1.843 1.00 0.00 C ATOM 97 C TYR A 5 2.479 1.654 -0.470 1.00 0.00 C ATOM 98 O TYR A 5 2.423 2.388 0.517 1.00 0.00 O ATOM 99 CB TYR A 5 2.890 3.429 -2.160 1.00 0.00 C ATOM 100 CG TYR A 5 2.935 3.828 -3.621 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.089 4.389 -4.142 1.00 0.00 C ATOM 102 CD2 TYR A 5 1.849 3.658 -4.472 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.167 4.772 -5.462 1.00 0.00 C ATOM 104 CE2 TYR A 5 1.918 4.037 -5.801 1.00 0.00 C ATOM 105 CZ TYR A 5 3.080 4.595 -6.293 1.00 0.00 C ATOM 106 OH TYR A 5 3.152 4.983 -7.612 1.00 0.00 O ATOM 0 H TYR A 5 0.408 3.353 -1.499 1.00 0.00 H new ATOM 0 HA TYR A 5 2.310 1.407 -2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.472 4.258 -1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.912 3.284 -1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.946 4.529 -3.499 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.937 3.223 -4.090 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.077 5.210 -5.846 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.066 3.897 -6.450 1.00 0.00 H new ATOM 0 HH TYR A 5 2.301 4.787 -8.057 1.00 0.00 H new ATOM 116 N TYR A 6 2.853 0.394 -0.406 1.00 0.00 N ATOM 117 CA TYR A 6 3.385 -0.180 0.812 1.00 0.00 C ATOM 118 C TYR A 6 4.782 -0.702 0.535 1.00 0.00 C ATOM 119 O TYR A 6 4.993 -1.449 -0.416 1.00 0.00 O ATOM 120 CB TYR A 6 2.469 -1.284 1.331 1.00 0.00 C ATOM 121 CG TYR A 6 1.093 -0.776 1.693 1.00 0.00 C ATOM 122 CD1 TYR A 6 -0.012 -1.083 0.906 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.901 0.028 2.812 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.268 -0.605 1.224 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.355 0.504 3.136 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.433 0.187 2.342 1.00 0.00 C ATOM 127 OH TYR A 6 -2.681 0.675 2.659 1.00 0.00 O ATOM 0 H TYR A 6 2.798 -0.257 -1.189 1.00 0.00 H new ATOM 0 HA TYR A 6 3.438 0.583 1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.377 -2.061 0.572 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.924 -1.746 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.114 -1.705 0.032 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.745 0.283 3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.116 -0.850 0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.490 1.123 4.010 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.624 1.213 3.476 1.00 0.00 H new ATOM 137 N CYS A 7 5.741 -0.286 1.339 1.00 0.00 N ATOM 138 CA CYS A 7 7.130 -0.500 0.998 1.00 0.00 C ATOM 139 C CYS A 7 7.596 -1.913 1.256 1.00 0.00 C ATOM 140 O CYS A 7 7.454 -2.446 2.359 1.00 0.00 O ATOM 141 CB CYS A 7 8.042 0.463 1.730 1.00 0.00 C ATOM 142 SG CYS A 7 9.705 0.507 1.025 1.00 0.00 S ATOM 0 H CYS A 7 5.585 0.197 2.224 1.00 0.00 H new ATOM 0 HA CYS A 7 7.190 -0.317 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.610 1.463 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.103 0.175 2.780 1.00 0.00 H new ATOM 0 HG CYS A 7 10.338 1.552 1.470 1.00 0.00 H new ATOM 147 N ARG A 8 8.181 -2.500 0.229 1.00 0.00 N ATOM 148 CA ARG A 8 8.887 -3.741 0.380 1.00 0.00 C ATOM 149 C ARG A 8 10.222 -3.438 1.062 1.00 0.00 C ATOM 150 O ARG A 8 10.923 -2.508 0.653 1.00 0.00 O ATOM 151 CB ARG A 8 9.089 -4.430 -0.983 1.00 0.00 C ATOM 152 CG ARG A 8 10.164 -3.823 -1.873 1.00 0.00 C ATOM 153 CD ARG A 8 11.481 -4.576 -1.744 1.00 0.00 C ATOM 154 NE ARG A 8 12.515 -4.023 -2.612 1.00 0.00 N ATOM 155 CZ ARG A 8 13.531 -4.733 -3.109 1.00 0.00 C ATOM 156 NH1 ARG A 8 13.634 -6.030 -2.846 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.442 -4.148 -3.879 1.00 0.00 N ATOM 0 H ARG A 8 8.176 -2.128 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 8 8.310 -4.434 0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.336 -5.477 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.142 -4.412 -1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.832 -3.842 -2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.313 -2.777 -1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.819 -4.539 -0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.324 -5.626 -1.991 1.00 0.00 H new ATOM 0 HE ARG A 8 12.458 -3.034 -2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.935 -6.489 -2.262 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.412 -6.568 -3.228 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.367 -3.153 -4.092 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.217 -4.693 -4.257 1.00 0.00 H new ATOM 171 N HIS A 9 10.475 -4.144 2.163 1.00 0.00 N ATOM 172 CA HIS A 9 11.770 -4.154 2.887 1.00 0.00 C ATOM 173 C HIS A 9 11.667 -3.439 4.234 1.00 0.00 C ATOM 174 O HIS A 9 12.352 -3.813 5.182 1.00 0.00 O ATOM 175 CB HIS A 9 12.936 -3.576 2.050 1.00 0.00 C ATOM 176 CG HIS A 9 14.268 -3.512 2.755 1.00 0.00 C ATOM 177 ND1 HIS A 9 15.225 -4.494 2.645 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.807 -2.557 3.555 1.00 0.00 C ATOM 179 CE1 HIS A 9 16.292 -4.150 3.343 1.00 0.00 C ATOM 180 NE2 HIS A 9 16.066 -2.980 3.904 1.00 0.00 N ATOM 0 H HIS A 9 9.774 -4.745 2.597 1.00 0.00 H new ATOM 0 HA HIS A 9 12.001 -5.203 3.070 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.049 -4.180 1.150 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.666 -2.570 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.334 -1.636 3.860 1.00 0.00 H new ATOM 0 HE1 HIS A 9 17.198 -4.731 3.438 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.719 -2.471 4.500 1.00 0.00 H new ATOM 189 N CYS A 10 10.827 -2.419 4.332 1.00 0.00 N ATOM 190 CA CYS A 10 10.693 -1.709 5.602 1.00 0.00 C ATOM 191 C CYS A 10 9.230 -1.596 6.049 1.00 0.00 C ATOM 192 O CYS A 10 8.946 -1.202 7.183 1.00 0.00 O ATOM 193 CB CYS A 10 11.338 -0.325 5.514 1.00 0.00 C ATOM 194 SG CYS A 10 10.336 0.903 4.658 1.00 0.00 S ATOM 0 H CYS A 10 10.242 -2.069 3.573 1.00 0.00 H new ATOM 0 HA CYS A 10 11.217 -2.295 6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.546 0.031 6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.297 -0.415 5.004 1.00 0.00 H new ATOM 0 HG CYS A 10 10.238 0.583 3.402 1.00 0.00 H new ATOM 199 N GLY A 11 8.306 -1.942 5.153 1.00 0.00 N ATOM 200 CA GLY A 11 6.895 -1.981 5.500 1.00 0.00 C ATOM 201 C GLY A 11 6.287 -0.616 5.777 1.00 0.00 C ATOM 202 O GLY A 11 5.350 -0.505 6.563 1.00 0.00 O ATOM 0 H GLY A 11 8.513 -2.197 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.345 -2.454 4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.765 -2.610 6.381 1.00 0.00 H new ATOM 206 N VAL A 12 6.812 0.425 5.143 1.00 0.00 N ATOM 207 CA VAL A 12 6.263 1.759 5.309 1.00 0.00 C ATOM 208 C VAL A 12 5.153 2.036 4.311 1.00 0.00 C ATOM 209 O VAL A 12 5.176 1.556 3.179 1.00 0.00 O ATOM 210 CB VAL A 12 7.341 2.864 5.194 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.084 2.797 3.882 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.720 4.220 5.304 1.00 0.00 C ATOM 0 H VAL A 12 7.613 0.369 4.513 1.00 0.00 H new ATOM 0 HA VAL A 12 5.853 1.786 6.319 1.00 0.00 H new ATOM 0 HB VAL A 12 8.042 2.696 6.011 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.830 3.591 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.579 1.830 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.381 2.922 3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.494 4.983 5.221 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.992 4.353 4.504 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.220 4.314 6.268 1.00 0.00 H new ATOM 222 N LYS A 13 4.180 2.812 4.755 1.00 0.00 N ATOM 223 CA LYS A 13 3.103 3.268 3.895 1.00 0.00 C ATOM 224 C LYS A 13 3.582 4.470 3.090 1.00 0.00 C ATOM 225 O LYS A 13 3.714 5.572 3.625 1.00 0.00 O ATOM 226 CB LYS A 13 1.881 3.660 4.730 1.00 0.00 C ATOM 227 CG LYS A 13 1.370 2.566 5.650 1.00 0.00 C ATOM 228 CD LYS A 13 0.171 3.044 6.459 1.00 0.00 C ATOM 229 CE LYS A 13 -0.352 1.959 7.380 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.478 2.441 8.223 1.00 0.00 N ATOM 0 H LYS A 13 4.114 3.142 5.718 1.00 0.00 H new ATOM 0 HA LYS A 13 2.818 2.460 3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.132 4.534 5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.077 3.956 4.057 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.090 1.693 5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.166 2.253 6.325 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.454 3.916 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.622 3.360 5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.682 1.107 6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.456 1.606 8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.806 1.669 8.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.157 3.238 8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.260 2.754 7.612 1.00 0.00 H new ATOM 244 N VAL A 14 3.868 4.257 1.816 1.00 0.00 N ATOM 245 CA VAL A 14 4.354 5.330 0.958 1.00 0.00 C ATOM 246 C VAL A 14 3.205 5.948 0.174 1.00 0.00 C ATOM 247 O VAL A 14 3.374 6.958 -0.509 1.00 0.00 O ATOM 248 CB VAL A 14 5.440 4.861 -0.042 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.731 5.623 0.183 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.695 3.363 0.041 1.00 0.00 C ATOM 0 H VAL A 14 3.773 3.354 1.352 1.00 0.00 H new ATOM 0 HA VAL A 14 4.805 6.066 1.623 1.00 0.00 H new ATOM 0 HB VAL A 14 5.065 5.072 -1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.484 5.282 -0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.554 6.689 0.040 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.085 5.447 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.464 3.084 -0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.029 3.106 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.775 2.824 -0.184 1.00 0.00 H new ATOM 260 N GLY A 15 2.040 5.330 0.273 1.00 0.00 N ATOM 261 CA GLY A 15 0.880 5.820 -0.435 1.00 0.00 C ATOM 262 C GLY A 15 -0.407 5.350 0.197 1.00 0.00 C ATOM 263 O GLY A 15 -1.083 4.468 -0.335 1.00 0.00 O ATOM 0 H GLY A 15 1.877 4.494 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.899 6.910 -0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.919 5.484 -1.471 1.00 0.00 H new ATOM 515 N THR A 33 -19.532 7.127 0.961 1.00 0.00 N ATOM 516 CA THR A 33 -20.670 8.032 0.757 1.00 0.00 C ATOM 517 C THR A 33 -21.098 8.112 -0.723 1.00 0.00 C ATOM 518 O THR A 33 -21.806 7.234 -1.216 1.00 0.00 O ATOM 519 CB THR A 33 -20.361 9.448 1.297 1.00 0.00 C ATOM 520 OG1 THR A 33 -20.016 9.378 2.687 1.00 0.00 O ATOM 521 CG2 THR A 33 -21.546 10.386 1.119 1.00 0.00 C ATOM 0 HA THR A 33 -21.504 7.612 1.320 1.00 0.00 H new ATOM 0 HB THR A 33 -19.522 9.844 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 33 -19.645 8.494 2.888 1.00 0.00 H new ATOM 0 HG21 THR A 33 -21.292 11.371 1.510 1.00 0.00 H new ATOM 0 HG22 THR A 33 -21.790 10.468 0.060 1.00 0.00 H new ATOM 0 HG23 THR A 33 -22.406 9.992 1.660 1.00 0.00 H new ATOM 529 N ASN A 34 -20.649 9.144 -1.438 1.00 0.00 N ATOM 530 CA ASN A 34 -21.064 9.352 -2.825 1.00 0.00 C ATOM 531 C ASN A 34 -20.247 8.462 -3.731 1.00 0.00 C ATOM 532 O ASN A 34 -20.732 7.940 -4.733 1.00 0.00 O ATOM 533 CB ASN A 34 -20.884 10.813 -3.250 1.00 0.00 C ATOM 534 CG ASN A 34 -21.747 11.774 -2.457 1.00 0.00 C ATOM 535 OD1 ASN A 34 -22.832 11.423 -1.994 1.00 0.00 O ATOM 536 ND2 ASN A 34 -21.270 12.997 -2.300 1.00 0.00 N ATOM 0 H ASN A 34 -20.001 9.846 -1.081 1.00 0.00 H new ATOM 0 HA ASN A 34 -22.122 9.103 -2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -19.837 11.093 -3.133 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -21.123 10.909 -4.309 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -21.806 13.691 -1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -20.366 13.247 -2.700 1.00 0.00 H new ATOM 543 N GLU A 35 -19.002 8.278 -3.343 1.00 0.00 N ATOM 544 CA GLU A 35 -18.102 7.391 -4.049 1.00 0.00 C ATOM 545 C GLU A 35 -18.513 5.943 -3.829 1.00 0.00 C ATOM 546 O GLU A 35 -18.219 5.071 -4.641 1.00 0.00 O ATOM 547 CB GLU A 35 -16.668 7.630 -3.663 1.00 0.00 C ATOM 548 CG GLU A 35 -16.414 7.583 -2.199 1.00 0.00 C ATOM 549 CD GLU A 35 -16.872 8.831 -1.472 1.00 0.00 C ATOM 550 OE1 GLU A 35 -17.932 8.783 -0.817 1.00 0.00 O ATOM 551 OE2 GLU A 35 -16.192 9.870 -1.571 1.00 0.00 O ATOM 0 H GLU A 35 -18.587 8.737 -2.532 1.00 0.00 H new ATOM 0 HA GLU A 35 -18.176 7.607 -5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -16.043 6.884 -4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -16.359 8.604 -4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -16.923 6.717 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.347 7.441 -2.027 1.00 0.00 H new ATOM 558 N GLU A 36 -19.214 5.707 -2.723 1.00 0.00 N ATOM 559 CA GLU A 36 -19.801 4.404 -2.434 1.00 0.00 C ATOM 560 C GLU A 36 -20.767 4.026 -3.554 1.00 0.00 C ATOM 561 O GLU A 36 -20.790 2.886 -4.017 1.00 0.00 O ATOM 562 CB GLU A 36 -20.525 4.462 -1.081 1.00 0.00 C ATOM 563 CG GLU A 36 -20.920 3.111 -0.501 1.00 0.00 C ATOM 564 CD GLU A 36 -22.259 2.602 -0.994 1.00 0.00 C ATOM 565 OE1 GLU A 36 -23.293 3.215 -0.662 1.00 0.00 O ATOM 566 OE2 GLU A 36 -22.285 1.562 -1.681 1.00 0.00 O ATOM 0 H GLU A 36 -19.390 6.411 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 36 -19.021 3.644 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -19.883 4.974 -0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -21.424 5.069 -1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -20.150 2.380 -0.749 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -20.948 3.187 0.586 1.00 0.00 H new ATOM 573 N ARG A 37 -21.534 5.014 -4.010 1.00 0.00 N ATOM 574 CA ARG A 37 -22.458 4.827 -5.126 1.00 0.00 C ATOM 575 C ARG A 37 -21.693 4.497 -6.403 1.00 0.00 C ATOM 576 O ARG A 37 -22.165 3.739 -7.249 1.00 0.00 O ATOM 577 CB ARG A 37 -23.295 6.087 -5.348 1.00 0.00 C ATOM 578 CG ARG A 37 -23.997 6.583 -4.095 1.00 0.00 C ATOM 579 CD ARG A 37 -24.879 7.789 -4.382 1.00 0.00 C ATOM 580 NE ARG A 37 -24.136 8.904 -4.972 1.00 0.00 N ATOM 581 CZ ARG A 37 -24.618 10.141 -5.081 1.00 0.00 C ATOM 582 NH1 ARG A 37 -25.818 10.435 -4.596 1.00 0.00 N ATOM 583 NH2 ARG A 37 -23.896 11.083 -5.673 1.00 0.00 N ATOM 0 H ARG A 37 -21.533 5.957 -3.621 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.120 3.997 -4.879 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -22.650 6.878 -5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.041 5.886 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.604 5.780 -3.676 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -23.254 6.847 -3.342 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -25.682 7.494 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -25.348 8.120 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 37 -23.194 8.723 -5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -26.374 9.713 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -26.184 11.383 -4.681 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -22.973 10.860 -6.044 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -24.264 12.031 -5.757 1.00 0.00 H new ATOM 597 N ASN A 38 -20.502 5.069 -6.534 1.00 0.00 N ATOM 598 CA ASN A 38 -19.661 4.826 -7.702 1.00 0.00 C ATOM 599 C ASN A 38 -18.973 3.472 -7.590 1.00 0.00 C ATOM 600 O ASN A 38 -18.530 2.901 -8.587 1.00 0.00 O ATOM 601 CB ASN A 38 -18.615 5.934 -7.862 1.00 0.00 C ATOM 602 CG ASN A 38 -19.236 7.306 -8.044 1.00 0.00 C ATOM 603 OD1 ASN A 38 -20.362 7.435 -8.526 1.00 0.00 O ATOM 604 ND2 ASN A 38 -18.504 8.340 -7.669 1.00 0.00 N ATOM 0 H ASN A 38 -20.096 5.704 -5.847 1.00 0.00 H new ATOM 0 HA ASN A 38 -20.301 4.825 -8.584 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -17.968 5.946 -6.985 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -17.983 5.709 -8.721 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -18.867 9.287 -7.775 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -17.576 8.191 -7.274 1.00 0.00 H new ATOM 611 N ASP A 39 -18.887 2.963 -6.366 1.00 0.00 N ATOM 612 CA ASP A 39 -18.303 1.650 -6.108 1.00 0.00 C ATOM 613 C ASP A 39 -19.312 0.561 -6.456 1.00 0.00 C ATOM 614 O ASP A 39 -18.960 -0.603 -6.626 1.00 0.00 O ATOM 615 CB ASP A 39 -17.884 1.536 -4.637 1.00 0.00 C ATOM 616 CG ASP A 39 -16.910 0.397 -4.380 1.00 0.00 C ATOM 617 OD1 ASP A 39 -15.685 0.649 -4.379 1.00 0.00 O ATOM 618 OD2 ASP A 39 -17.356 -0.747 -4.153 1.00 0.00 O ATOM 0 H ASP A 39 -19.217 3.444 -5.529 1.00 0.00 H new ATOM 0 HA ASP A 39 -17.417 1.525 -6.731 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -17.428 2.474 -4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -18.773 1.392 -4.023 1.00 0.00 H new ATOM 623 N MET A 40 -20.577 0.960 -6.588 1.00 0.00 N ATOM 624 CA MET A 40 -21.650 0.031 -6.935 1.00 0.00 C ATOM 625 C MET A 40 -21.431 -0.549 -8.328 1.00 0.00 C ATOM 626 O MET A 40 -21.930 -1.627 -8.649 1.00 0.00 O ATOM 627 CB MET A 40 -23.012 0.726 -6.874 1.00 0.00 C ATOM 628 CG MET A 40 -23.424 1.172 -5.481 1.00 0.00 C ATOM 629 SD MET A 40 -25.019 2.018 -5.472 1.00 0.00 S ATOM 630 CE MET A 40 -25.194 2.379 -3.727 1.00 0.00 C ATOM 0 H MET A 40 -20.884 1.924 -6.459 1.00 0.00 H new ATOM 0 HA MET A 40 -21.636 -0.780 -6.207 1.00 0.00 H new ATOM 0 HB2 MET A 40 -22.993 1.596 -7.531 1.00 0.00 H new ATOM 0 HB3 MET A 40 -23.771 0.048 -7.265 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.473 0.304 -4.824 1.00 0.00 H new ATOM 0 HG3 MET A 40 -22.661 1.836 -5.075 1.00 0.00 H new ATOM 0 HE1 MET A 40 -25.904 3.196 -3.594 1.00 0.00 H new ATOM 0 HE2 MET A 40 -25.559 1.493 -3.207 1.00 0.00 H new ATOM 0 HE3 MET A 40 -24.227 2.668 -3.316 1.00 0.00 H new ATOM 761 N VAL A 49 -6.144 -1.858 -5.457 1.00 0.00 N ATOM 762 CA VAL A 49 -4.803 -1.370 -5.657 1.00 0.00 C ATOM 763 C VAL A 49 -3.945 -1.571 -4.403 1.00 0.00 C ATOM 764 O VAL A 49 -3.880 -0.721 -3.518 1.00 0.00 O ATOM 765 CB VAL A 49 -4.827 0.116 -6.074 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.430 0.265 -7.462 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.612 0.965 -5.073 1.00 0.00 C ATOM 0 HA VAL A 49 -4.350 -1.948 -6.462 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.797 0.473 -6.088 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.441 1.318 -7.743 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.833 -0.296 -8.180 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.450 -0.120 -7.459 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.609 2.006 -5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.639 0.605 -5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.148 0.890 -4.090 1.00 0.00 H new ATOM 777 N HIS A 50 -3.265 -2.704 -4.353 1.00 0.00 N ATOM 778 CA HIS A 50 -2.373 -3.021 -3.251 1.00 0.00 C ATOM 779 C HIS A 50 -0.974 -3.200 -3.805 1.00 0.00 C ATOM 780 O HIS A 50 -0.610 -4.270 -4.283 1.00 0.00 O ATOM 781 CB HIS A 50 -2.828 -4.284 -2.516 1.00 0.00 C ATOM 782 CG HIS A 50 -2.152 -4.477 -1.192 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.785 -4.262 0.012 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.892 -4.867 -0.886 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.946 -4.509 0.999 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.788 -4.879 0.483 1.00 0.00 N ATOM 0 H HIS A 50 -3.315 -3.427 -5.071 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.386 -2.206 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.906 -4.238 -2.362 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.633 -5.152 -3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.113 -5.122 -1.589 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.169 -4.423 2.052 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.046 -5.132 1.014 1.00 0.00 H new ATOM 795 N VAL A 51 -0.207 -2.141 -3.735 1.00 0.00 N ATOM 796 CA VAL A 51 1.051 -2.053 -4.442 1.00 0.00 C ATOM 797 C VAL A 51 2.236 -2.033 -3.480 1.00 0.00 C ATOM 798 O VAL A 51 2.327 -1.172 -2.605 1.00 0.00 O ATOM 799 CB VAL A 51 1.028 -0.779 -5.312 1.00 0.00 C ATOM 800 CG1 VAL A 51 2.397 -0.398 -5.820 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.072 -0.960 -6.477 1.00 0.00 C ATOM 0 H VAL A 51 -0.436 -1.313 -3.186 1.00 0.00 H new ATOM 0 HA VAL A 51 1.174 -2.934 -5.071 1.00 0.00 H new ATOM 0 HB VAL A 51 0.684 0.036 -4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.322 0.505 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.060 -0.214 -4.975 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.799 -1.210 -6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.063 -0.055 -7.085 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.397 -1.803 -7.087 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.932 -1.152 -6.098 1.00 0.00 H new ATOM 811 N LEU A 52 3.135 -2.997 -3.626 1.00 0.00 N ATOM 812 CA LEU A 52 4.348 -3.016 -2.825 1.00 0.00 C ATOM 813 C LEU A 52 5.477 -2.399 -3.627 1.00 0.00 C ATOM 814 O LEU A 52 5.831 -2.883 -4.704 1.00 0.00 O ATOM 815 CB LEU A 52 4.720 -4.434 -2.383 1.00 0.00 C ATOM 816 CG LEU A 52 3.565 -5.263 -1.816 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.040 -6.667 -1.495 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.982 -4.597 -0.577 1.00 0.00 C ATOM 0 H LEU A 52 3.047 -3.769 -4.286 1.00 0.00 H new ATOM 0 HA LEU A 52 4.173 -2.436 -1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.142 -4.964 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.504 -4.368 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 52 2.778 -5.324 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.211 -7.248 -1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.409 -7.143 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.842 -6.620 -0.758 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.162 -5.203 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.756 -4.505 0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.609 -3.606 -0.838 1.00 0.00 H new ATOM 830 N THR A 53 6.020 -1.324 -3.106 1.00 0.00 N ATOM 831 CA THR A 53 6.985 -0.523 -3.831 1.00 0.00 C ATOM 832 C THR A 53 8.169 -0.184 -2.929 1.00 0.00 C ATOM 833 O THR A 53 8.234 -0.642 -1.790 1.00 0.00 O ATOM 834 CB THR A 53 6.306 0.769 -4.350 1.00 0.00 C ATOM 835 OG1 THR A 53 7.206 1.550 -5.147 1.00 0.00 O ATOM 836 CG2 THR A 53 5.797 1.605 -3.190 1.00 0.00 C ATOM 0 H THR A 53 5.808 -0.978 -2.170 1.00 0.00 H new ATOM 0 HA THR A 53 7.356 -1.091 -4.684 1.00 0.00 H new ATOM 0 HB THR A 53 5.465 0.468 -4.975 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.748 2.358 -5.461 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.323 2.509 -3.573 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.070 1.029 -2.618 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.632 1.879 -2.545 1.00 0.00 H new ATOM 844 N ILE A 54 9.099 0.600 -3.443 1.00 0.00 N ATOM 845 CA ILE A 54 10.285 0.986 -2.700 1.00 0.00 C ATOM 846 C ILE A 54 10.206 2.447 -2.274 1.00 0.00 C ATOM 847 O ILE A 54 10.032 3.333 -3.111 1.00 0.00 O ATOM 848 CB ILE A 54 11.555 0.754 -3.551 1.00 0.00 C ATOM 849 CG1 ILE A 54 11.960 -0.709 -3.508 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.699 1.613 -3.071 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.895 -1.110 -4.627 1.00 0.00 C ATOM 0 H ILE A 54 9.054 0.987 -4.386 1.00 0.00 H new ATOM 0 HA ILE A 54 10.339 0.366 -1.805 1.00 0.00 H new ATOM 0 HB ILE A 54 11.322 1.034 -4.578 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.441 -0.917 -2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.064 -1.327 -3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.578 1.427 -3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.420 2.664 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 54 12.927 1.369 -2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.142 -2.167 -4.533 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.410 -0.934 -5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.808 -0.517 -4.568 1.00 0.00 H new ATOM 863 N CYS A 55 10.313 2.692 -0.973 1.00 0.00 N ATOM 864 CA CYS A 55 10.331 4.053 -0.466 1.00 0.00 C ATOM 865 C CYS A 55 11.691 4.684 -0.722 1.00 0.00 C ATOM 866 O CYS A 55 12.661 3.973 -1.010 1.00 0.00 O ATOM 867 CB CYS A 55 10.006 4.102 1.034 1.00 0.00 C ATOM 868 SG CYS A 55 11.361 3.591 2.125 1.00 0.00 S ATOM 0 H CYS A 55 10.388 1.969 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 55 9.561 4.616 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.713 5.119 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.144 3.463 1.225 1.00 0.00 H new ATOM 0 HG CYS A 55 10.934 2.683 2.951 1.00 0.00 H new ATOM 873 N GLU A 56 11.760 6.002 -0.615 1.00 0.00 N ATOM 874 CA GLU A 56 12.998 6.739 -0.829 1.00 0.00 C ATOM 875 C GLU A 56 14.152 6.120 -0.040 1.00 0.00 C ATOM 876 O GLU A 56 15.222 5.850 -0.590 1.00 0.00 O ATOM 877 CB GLU A 56 12.796 8.196 -0.414 1.00 0.00 C ATOM 878 CG GLU A 56 14.020 9.069 -0.599 1.00 0.00 C ATOM 879 CD GLU A 56 13.772 10.502 -0.185 1.00 0.00 C ATOM 880 OE1 GLU A 56 13.615 11.360 -1.077 1.00 0.00 O ATOM 881 OE2 GLU A 56 13.712 10.774 1.034 1.00 0.00 O ATOM 0 H GLU A 56 10.962 6.591 -0.378 1.00 0.00 H new ATOM 0 HA GLU A 56 13.255 6.691 -1.887 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.973 8.616 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.497 8.226 0.634 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.845 8.662 -0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.327 9.043 -1.645 1.00 0.00 H new ATOM 888 N ASP A 57 13.898 5.850 1.236 1.00 0.00 N ATOM 889 CA ASP A 57 14.918 5.324 2.140 1.00 0.00 C ATOM 890 C ASP A 57 15.458 3.972 1.671 1.00 0.00 C ATOM 891 O ASP A 57 16.666 3.728 1.719 1.00 0.00 O ATOM 892 CB ASP A 57 14.343 5.203 3.553 1.00 0.00 C ATOM 893 CG ASP A 57 15.300 4.539 4.524 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.224 5.216 5.027 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.129 3.331 4.794 1.00 0.00 O ATOM 0 H ASP A 57 12.986 5.988 1.672 1.00 0.00 H new ATOM 0 HA ASP A 57 15.754 6.023 2.142 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.089 6.196 3.923 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.416 4.630 3.515 1.00 0.00 H new ATOM 900 N CYS A 58 14.579 3.093 1.202 1.00 0.00 N ATOM 901 CA CYS A 58 15.019 1.787 0.719 1.00 0.00 C ATOM 902 C CYS A 58 15.734 1.915 -0.623 1.00 0.00 C ATOM 903 O CYS A 58 16.797 1.338 -0.806 1.00 0.00 O ATOM 904 CB CYS A 58 13.858 0.797 0.620 1.00 0.00 C ATOM 905 SG CYS A 58 13.198 0.288 2.224 1.00 0.00 S ATOM 0 H CYS A 58 13.574 3.255 1.146 1.00 0.00 H new ATOM 0 HA CYS A 58 15.725 1.393 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.057 1.248 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.192 -0.087 0.077 1.00 0.00 H new ATOM 0 HG CYS A 58 11.900 0.254 2.168 1.00 0.00 H new ATOM 910 N GLN A 59 15.151 2.679 -1.551 1.00 0.00 N ATOM 911 CA GLN A 59 15.797 2.978 -2.832 1.00 0.00 C ATOM 912 C GLN A 59 17.206 3.509 -2.611 1.00 0.00 C ATOM 913 O GLN A 59 18.120 3.220 -3.379 1.00 0.00 O ATOM 914 CB GLN A 59 14.972 4.011 -3.623 1.00 0.00 C ATOM 915 CG GLN A 59 15.485 4.275 -5.036 1.00 0.00 C ATOM 916 CD GLN A 59 16.202 5.608 -5.200 1.00 0.00 C ATOM 917 OE1 GLN A 59 16.846 6.084 -4.151 1.00 0.00 O flip ATOM 918 NE2 GLN A 59 16.176 6.205 -6.275 1.00 0.00 N flip ATOM 0 H GLN A 59 14.230 3.103 -1.438 1.00 0.00 H new ATOM 0 HA GLN A 59 15.854 2.053 -3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.940 3.666 -3.682 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.963 4.951 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.165 3.472 -5.320 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.644 4.240 -5.728 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.669 5.809 -7.066 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.662 7.096 -6.375 1.00 0.00 H new ATOM 927 N GLU A 60 17.372 4.287 -1.555 1.00 0.00 N ATOM 928 CA GLU A 60 18.649 4.882 -1.240 1.00 0.00 C ATOM 929 C GLU A 60 19.643 3.853 -0.718 1.00 0.00 C ATOM 930 O GLU A 60 20.802 3.842 -1.127 1.00 0.00 O ATOM 931 CB GLU A 60 18.453 5.983 -0.215 1.00 0.00 C ATOM 932 CG GLU A 60 18.541 7.377 -0.787 1.00 0.00 C ATOM 933 CD GLU A 60 19.933 7.726 -1.271 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.765 8.146 -0.440 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.202 7.596 -2.483 1.00 0.00 O ATOM 0 H GLU A 60 16.627 4.520 -0.898 1.00 0.00 H new ATOM 0 HA GLU A 60 19.063 5.298 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.479 5.856 0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.204 5.874 0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.839 7.470 -1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 60 18.234 8.096 -0.028 1.00 0.00 H new ATOM 942 N ALA A 61 19.189 2.988 0.179 1.00 0.00 N ATOM 943 CA ALA A 61 20.034 1.924 0.701 1.00 0.00 C ATOM 944 C ALA A 61 20.396 0.994 -0.435 1.00 0.00 C ATOM 945 O ALA A 61 21.490 0.432 -0.501 1.00 0.00 O ATOM 946 CB ALA A 61 19.312 1.167 1.801 1.00 0.00 C ATOM 0 H ALA A 61 18.243 3.002 0.559 1.00 0.00 H new ATOM 0 HA ALA A 61 20.942 2.349 1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.957 0.375 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.063 1.852 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.397 0.730 1.402 1.00 0.00 H new ATOM 952 N LEU A 62 19.440 0.867 -1.329 1.00 0.00 N ATOM 953 CA LEU A 62 19.569 0.084 -2.525 1.00 0.00 C ATOM 954 C LEU A 62 20.645 0.639 -3.441 1.00 0.00 C ATOM 955 O LEU A 62 21.644 -0.017 -3.723 1.00 0.00 O ATOM 956 CB LEU A 62 18.226 0.121 -3.236 1.00 0.00 C ATOM 957 CG LEU A 62 17.542 -1.224 -3.361 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.889 -1.632 -2.048 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.533 -1.216 -4.496 1.00 0.00 C ATOM 0 H LEU A 62 18.531 1.319 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 62 19.857 -0.935 -2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.565 0.802 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.369 0.535 -4.234 1.00 0.00 H new ATOM 0 HG LEU A 62 18.304 -1.967 -3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.406 -2.602 -2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.649 -1.699 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.144 -0.888 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.055 -2.193 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.776 -0.455 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.042 -0.994 -5.434 1.00 0.00 H new ATOM 971 N ASP A 63 20.432 1.858 -3.882 1.00 0.00 N ATOM 972 CA ASP A 63 21.362 2.539 -4.777 1.00 0.00 C ATOM 973 C ASP A 63 22.762 2.622 -4.172 1.00 0.00 C ATOM 974 O ASP A 63 23.763 2.560 -4.886 1.00 0.00 O ATOM 975 CB ASP A 63 20.836 3.939 -5.098 1.00 0.00 C ATOM 976 CG ASP A 63 21.812 4.767 -5.909 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.916 4.551 -7.134 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.470 5.656 -5.325 1.00 0.00 O ATOM 0 H ASP A 63 19.612 2.412 -3.635 1.00 0.00 H new ATOM 0 HA ASP A 63 21.436 1.960 -5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.898 3.852 -5.647 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.613 4.460 -4.167 1.00 0.00 H new