USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 259 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 27 LYS NZ :NH3+ -122:sc= 0.374 (180deg=-0.271) USER MOD Set 1.2: A 29 THR OG1 : rot -149:sc= -0.503 USER MOD Set 2.1: A 18 LYS NZ :NH3+ 142:sc= -0.531 (180deg=-0.831) USER MOD Set 2.2: A 19 LYS NZ :NH3+ -125:sc= -0.697 (180deg=-2.98!) USER MOD Single : A 1 VAL N :NH3+ 134:sc= -0.0562 (180deg=-0.635) USER MOD Single : A 5 GLN : amide:sc= -1.11 K(o=-1.1,f=-2.7!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc=0.000446 USER MOD Single : A 14 TYR OH : rot -28:sc= 1.01 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 165:sc= -0.0486 (180deg=-0.354) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.219 USER MOD Single : A 30 ASN : amide:sc= -0.272 K(o=-0.27,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.145 -7.423 6.172 1.00 1.00 N ATOM 2 CA VAL A 1 3.243 -6.818 7.536 1.00 1.00 C ATOM 3 C VAL A 1 3.538 -5.319 7.474 1.00 1.00 C ATOM 4 O VAL A 1 3.750 -4.758 6.419 1.00 1.00 O ATOM 5 CB VAL A 1 4.363 -7.489 8.359 1.00 1.00 C ATOM 6 CG1 VAL A 1 4.018 -8.976 8.606 1.00 1.00 C ATOM 7 CG2 VAL A 1 5.729 -7.395 7.631 1.00 1.00 C ATOM 0 H1 VAL A 1 3.691 -8.308 6.145 1.00 1.00 H new ATOM 0 H2 VAL A 1 2.149 -7.624 5.952 1.00 1.00 H new ATOM 0 H3 VAL A 1 3.528 -6.759 5.469 1.00 1.00 H new ATOM 0 HA VAL A 1 2.275 -6.978 8.012 1.00 1.00 H new ATOM 0 HB VAL A 1 4.440 -6.963 9.310 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.813 -9.442 9.187 1.00 1.00 H new ATOM 0 HG12 VAL A 1 3.079 -9.045 9.155 1.00 1.00 H new ATOM 0 HG13 VAL A 1 3.918 -9.490 7.650 1.00 1.00 H new ATOM 0 HG21 VAL A 1 6.497 -7.876 8.236 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.661 -7.895 6.665 1.00 1.00 H new ATOM 0 HG23 VAL A 1 5.990 -6.347 7.480 1.00 1.00 H new ATOM 19 N VAL A 2 3.532 -4.726 8.637 1.00 1.00 N ATOM 20 CA VAL A 2 3.806 -3.263 8.778 1.00 1.00 C ATOM 21 C VAL A 2 5.300 -3.052 8.483 1.00 1.00 C ATOM 22 O VAL A 2 6.124 -3.614 9.178 1.00 1.00 O ATOM 23 CB VAL A 2 3.451 -2.838 10.233 1.00 1.00 C ATOM 24 CG1 VAL A 2 3.643 -1.319 10.457 1.00 1.00 C ATOM 25 CG2 VAL A 2 1.989 -3.226 10.560 1.00 1.00 C ATOM 0 H VAL A 2 3.344 -5.205 9.518 1.00 1.00 H new ATOM 0 HA VAL A 2 3.212 -2.661 8.091 1.00 1.00 H new ATOM 0 HB VAL A 2 4.134 -3.365 10.899 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.384 -1.067 11.485 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.683 -1.052 10.269 1.00 1.00 H new ATOM 0 HG13 VAL A 2 2.998 -0.766 9.774 1.00 1.00 H new ATOM 0 HG21 VAL A 2 1.752 -2.924 11.580 1.00 1.00 H new ATOM 0 HG22 VAL A 2 1.315 -2.723 9.867 1.00 1.00 H new ATOM 0 HG23 VAL A 2 1.869 -4.305 10.464 1.00 1.00 H new ATOM 35 N ILE A 3 5.610 -2.262 7.476 1.00 1.00 N ATOM 36 CA ILE A 3 7.057 -2.024 7.142 1.00 1.00 C ATOM 37 C ILE A 3 7.435 -0.552 7.000 1.00 1.00 C ATOM 38 O ILE A 3 6.600 0.317 6.835 1.00 1.00 O ATOM 39 CB ILE A 3 7.440 -2.777 5.806 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.772 -2.177 4.534 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.952 -4.216 5.955 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.380 -2.800 3.257 1.00 1.00 C ATOM 0 H ILE A 3 4.937 -1.779 6.880 1.00 1.00 H new ATOM 0 HA ILE A 3 7.617 -2.415 7.991 1.00 1.00 H new ATOM 0 HB ILE A 3 8.518 -2.689 5.669 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.698 -2.361 4.559 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.910 -1.096 4.519 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.195 -4.778 5.053 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.440 -4.679 6.813 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.872 -4.220 6.105 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.901 -2.369 2.378 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.450 -2.593 3.225 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.219 -3.878 3.266 1.00 1.00 H new ATOM 54 N GLY A 4 8.731 -0.366 7.058 1.00 1.00 N ATOM 55 CA GLY A 4 9.342 0.958 6.951 1.00 1.00 C ATOM 56 C GLY A 4 9.557 1.384 5.504 1.00 1.00 C ATOM 57 O GLY A 4 10.594 1.906 5.153 1.00 1.00 O ATOM 0 H GLY A 4 9.403 -1.124 7.181 1.00 1.00 H new ATOM 0 HA2 GLY A 4 8.707 1.689 7.452 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.299 0.957 7.472 1.00 1.00 H new ATOM 61 N GLN A 5 8.543 1.134 4.715 1.00 1.00 N ATOM 62 CA GLN A 5 8.565 1.488 3.272 1.00 1.00 C ATOM 63 C GLN A 5 7.623 2.684 3.281 1.00 1.00 C ATOM 64 O GLN A 5 6.416 2.530 3.312 1.00 1.00 O ATOM 65 CB GLN A 5 8.001 0.333 2.430 1.00 1.00 C ATOM 66 CG GLN A 5 8.022 0.709 0.939 1.00 1.00 C ATOM 67 CD GLN A 5 7.457 -0.447 0.114 1.00 1.00 C ATOM 68 OE1 GLN A 5 6.310 -0.806 0.236 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.235 -1.053 -0.732 1.00 1.00 N ATOM 0 H GLN A 5 7.680 0.687 5.024 1.00 1.00 H new ATOM 0 HA GLN A 5 9.550 1.689 2.850 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.590 -0.569 2.594 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.981 0.109 2.742 1.00 1.00 H new ATOM 0 HG2 GLN A 5 7.433 1.611 0.772 1.00 1.00 H new ATOM 0 HG3 GLN A 5 9.041 0.931 0.623 1.00 1.00 H new ATOM 0 HE21 GLN A 5 9.204 -0.753 -0.839 1.00 1.00 H new ATOM 0 HE22 GLN A 5 7.877 -1.828 -1.290 1.00 1.00 H new ATOM 78 N ARG A 6 8.237 3.840 3.263 1.00 1.00 N ATOM 79 CA ARG A 6 7.479 5.126 3.277 1.00 1.00 C ATOM 80 C ARG A 6 6.204 5.122 2.433 1.00 1.00 C ATOM 81 O ARG A 6 6.140 4.515 1.383 1.00 1.00 O ATOM 82 CB ARG A 6 8.404 6.255 2.784 1.00 1.00 C ATOM 83 CG ARG A 6 9.476 6.539 3.854 1.00 1.00 C ATOM 84 CD ARG A 6 10.400 7.662 3.364 1.00 1.00 C ATOM 85 NE ARG A 6 11.350 7.984 4.468 1.00 1.00 N ATOM 86 CZ ARG A 6 12.631 7.787 4.308 1.00 1.00 C ATOM 87 NH1 ARG A 6 13.351 8.720 3.753 1.00 1.00 N ATOM 88 NH2 ARG A 6 13.146 6.658 4.711 1.00 1.00 N ATOM 0 H ARG A 6 9.251 3.947 3.239 1.00 1.00 H new ATOM 0 HA ARG A 6 7.158 5.279 4.307 1.00 1.00 H new ATOM 0 HB2 ARG A 6 8.878 5.969 1.845 1.00 1.00 H new ATOM 0 HB3 ARG A 6 7.823 7.156 2.586 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.002 6.827 4.792 1.00 1.00 H new ATOM 0 HG3 ARG A 6 10.055 5.637 4.053 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.943 7.349 2.472 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.819 8.543 3.091 1.00 1.00 H new ATOM 0 HE ARG A 6 10.999 8.359 5.349 1.00 1.00 H new ATOM 0 HH11 ARG A 6 12.913 9.590 3.450 1.00 1.00 H new ATOM 0 HH12 ARG A 6 14.353 8.581 3.621 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.550 5.950 5.141 1.00 1.00 H new ATOM 0 HH22 ARG A 6 14.144 6.483 4.596 1.00 1.00 H new ATOM 102 N CYS A 7 5.236 5.827 2.957 1.00 1.00 N ATOM 103 CA CYS A 7 3.923 5.937 2.281 1.00 1.00 C ATOM 104 C CYS A 7 3.687 7.348 1.741 1.00 1.00 C ATOM 105 O CYS A 7 4.257 8.312 2.216 1.00 1.00 O ATOM 106 CB CYS A 7 2.820 5.579 3.278 1.00 1.00 C ATOM 107 SG CYS A 7 1.151 6.099 2.807 1.00 1.00 S ATOM 0 H CYS A 7 5.307 6.336 3.838 1.00 1.00 H new ATOM 0 HA CYS A 7 3.911 5.249 1.435 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.819 4.498 3.421 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.064 6.028 4.241 1.00 1.00 H new ATOM 112 N TYR A 8 2.836 7.399 0.749 1.00 1.00 N ATOM 113 CA TYR A 8 2.458 8.671 0.076 1.00 1.00 C ATOM 114 C TYR A 8 0.947 8.755 0.274 1.00 1.00 C ATOM 115 O TYR A 8 0.431 9.659 0.903 1.00 1.00 O ATOM 116 CB TYR A 8 2.839 8.550 -1.395 1.00 1.00 C ATOM 117 CG TYR A 8 2.817 9.920 -2.103 1.00 1.00 C ATOM 118 CD1 TYR A 8 3.551 10.985 -1.612 1.00 1.00 C ATOM 119 CD2 TYR A 8 2.062 10.107 -3.245 1.00 1.00 C ATOM 120 CE1 TYR A 8 3.529 12.206 -2.251 1.00 1.00 C ATOM 121 CE2 TYR A 8 2.039 11.327 -3.886 1.00 1.00 C ATOM 122 CZ TYR A 8 2.772 12.387 -3.393 1.00 1.00 C ATOM 123 OH TYR A 8 2.752 13.611 -4.031 1.00 1.00 O ATOM 0 H TYR A 8 2.371 6.576 0.366 1.00 1.00 H new ATOM 0 HA TYR A 8 2.951 9.562 0.464 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.834 8.113 -1.479 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.149 7.870 -1.895 1.00 1.00 H new ATOM 0 HD1 TYR A 8 4.147 10.858 -0.720 1.00 1.00 H new ATOM 0 HD2 TYR A 8 1.482 9.286 -3.641 1.00 1.00 H new ATOM 0 HE1 TYR A 8 4.108 13.028 -1.856 1.00 1.00 H new ATOM 0 HE2 TYR A 8 1.444 11.454 -4.779 1.00 1.00 H new ATOM 0 HH TYR A 8 2.169 13.561 -4.817 1.00 1.00 H new ATOM 133 N ARG A 9 0.306 7.766 -0.288 1.00 1.00 N ATOM 134 CA ARG A 9 -1.174 7.632 -0.223 1.00 1.00 C ATOM 135 C ARG A 9 -1.488 6.316 0.498 1.00 1.00 C ATOM 136 O ARG A 9 -0.598 5.509 0.689 1.00 1.00 O ATOM 137 CB ARG A 9 -1.747 7.572 -1.646 1.00 1.00 C ATOM 138 CG ARG A 9 -1.058 8.617 -2.530 1.00 1.00 C ATOM 139 CD ARG A 9 -1.684 8.597 -3.918 1.00 1.00 C ATOM 140 NE ARG A 9 -0.994 9.625 -4.755 1.00 1.00 N ATOM 141 CZ ARG A 9 -0.393 9.281 -5.862 1.00 1.00 C ATOM 142 NH1 ARG A 9 0.548 8.392 -5.820 1.00 1.00 N ATOM 143 NH2 ARG A 9 -0.764 9.847 -6.977 1.00 1.00 N ATOM 0 H ARG A 9 0.767 7.020 -0.808 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.612 8.480 0.303 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.601 6.576 -2.064 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.821 7.754 -1.623 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.160 9.608 -2.087 1.00 1.00 H new ATOM 0 HG3 ARG A 9 0.009 8.406 -2.597 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.581 7.609 -4.367 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.751 8.810 -3.857 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.993 10.601 -4.460 1.00 1.00 H new ATOM 0 HH11 ARG A 9 0.811 7.970 -4.930 1.00 1.00 H new ATOM 0 HH12 ARG A 9 1.026 8.114 -6.677 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -1.510 10.543 -6.972 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -0.308 9.594 -7.854 1.00 1.00 H new ATOM 157 N SER A 10 -2.735 6.151 0.871 1.00 1.00 N ATOM 158 CA SER A 10 -3.217 4.918 1.590 1.00 1.00 C ATOM 159 C SER A 10 -2.399 3.642 1.315 1.00 1.00 C ATOM 160 O SER A 10 -2.015 2.969 2.252 1.00 1.00 O ATOM 161 CB SER A 10 -4.684 4.612 1.217 1.00 1.00 C ATOM 162 OG SER A 10 -5.391 5.784 1.595 1.00 1.00 O ATOM 0 H SER A 10 -3.466 6.842 0.702 1.00 1.00 H new ATOM 0 HA SER A 10 -3.101 5.163 2.646 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.790 4.409 0.151 1.00 1.00 H new ATOM 0 HB3 SER A 10 -5.055 3.735 1.747 1.00 1.00 H new ATOM 0 HG SER A 10 -6.342 5.673 1.388 1.00 1.00 H new ATOM 168 N PRO A 11 -2.147 3.326 0.059 1.00 1.00 N ATOM 169 CA PRO A 11 -1.433 2.096 -0.302 1.00 1.00 C ATOM 170 C PRO A 11 0.071 2.390 -0.320 1.00 1.00 C ATOM 171 O PRO A 11 0.738 2.135 0.655 1.00 1.00 O ATOM 172 CB PRO A 11 -2.029 1.724 -1.689 1.00 1.00 C ATOM 173 CG PRO A 11 -3.012 2.891 -2.034 1.00 1.00 C ATOM 174 CD PRO A 11 -2.523 4.053 -1.179 1.00 1.00 C ATOM 0 HA PRO A 11 -1.550 1.263 0.391 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.247 1.631 -2.442 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.550 0.767 -1.651 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -2.982 3.137 -3.096 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -4.043 2.627 -1.797 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -1.678 4.574 -1.629 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -3.300 4.797 -1.005 1.00 1.00 H new ATOM 182 N ASP A 12 0.529 2.924 -1.425 1.00 1.00 N ATOM 183 CA ASP A 12 1.966 3.293 -1.678 1.00 1.00 C ATOM 184 C ASP A 12 2.903 2.248 -1.036 1.00 1.00 C ATOM 185 O ASP A 12 4.000 2.525 -0.585 1.00 1.00 O ATOM 186 CB ASP A 12 2.199 4.706 -1.082 1.00 1.00 C ATOM 187 CG ASP A 12 3.511 5.304 -1.627 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.521 5.587 -2.812 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.433 5.447 -0.840 1.00 1.00 O ATOM 0 H ASP A 12 -0.077 3.134 -2.218 1.00 1.00 H new ATOM 0 HA ASP A 12 2.184 3.305 -2.746 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.362 5.357 -1.334 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.242 4.647 0.006 1.00 1.00 H new ATOM 194 N CYS A 13 2.368 1.060 -1.051 1.00 1.00 N ATOM 195 CA CYS A 13 3.042 -0.147 -0.497 1.00 1.00 C ATOM 196 C CYS A 13 2.392 -1.466 -0.963 1.00 1.00 C ATOM 197 O CYS A 13 3.056 -2.480 -1.005 1.00 1.00 O ATOM 198 CB CYS A 13 3.000 -0.092 1.020 1.00 1.00 C ATOM 199 SG CYS A 13 3.863 -1.433 1.874 1.00 1.00 S ATOM 0 H CYS A 13 1.446 0.869 -1.444 1.00 1.00 H new ATOM 0 HA CYS A 13 4.067 -0.137 -0.866 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.429 0.856 1.343 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.957 -0.095 1.337 1.00 1.00 H new ATOM 204 N TYR A 14 1.122 -1.414 -1.292 1.00 1.00 N ATOM 205 CA TYR A 14 0.328 -2.598 -1.765 1.00 1.00 C ATOM 206 C TYR A 14 1.122 -3.524 -2.670 1.00 1.00 C ATOM 207 O TYR A 14 1.208 -4.702 -2.400 1.00 1.00 O ATOM 208 CB TYR A 14 -0.881 -2.044 -2.502 1.00 1.00 C ATOM 209 CG TYR A 14 -2.057 -1.764 -1.540 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.862 -1.162 -0.310 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.339 -2.114 -1.908 1.00 1.00 C ATOM 212 CE1 TYR A 14 -2.926 -0.915 0.518 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.406 -1.868 -1.071 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.207 -1.267 0.146 1.00 1.00 C ATOM 215 OH TYR A 14 -5.276 -1.020 0.979 1.00 1.00 O ATOM 0 H TYR A 14 0.576 -0.553 -1.249 1.00 1.00 H new ATOM 0 HA TYR A 14 0.041 -3.206 -0.907 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.604 -1.123 -3.016 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.197 -2.753 -3.267 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -0.865 -0.885 -0.000 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.509 -2.587 -2.864 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -2.760 -0.439 1.473 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.403 -2.150 -1.375 1.00 1.00 H new ATOM 0 HH TYR A 14 -4.972 -1.019 1.911 1.00 1.00 H new ATOM 225 N SER A 15 1.657 -2.959 -3.713 1.00 1.00 N ATOM 226 CA SER A 15 2.474 -3.757 -4.681 1.00 1.00 C ATOM 227 C SER A 15 3.480 -4.611 -3.889 1.00 1.00 C ATOM 228 O SER A 15 3.543 -5.814 -4.045 1.00 1.00 O ATOM 229 CB SER A 15 3.216 -2.802 -5.620 1.00 1.00 C ATOM 230 OG SER A 15 2.175 -2.082 -6.268 1.00 1.00 O ATOM 0 H SER A 15 1.565 -1.970 -3.943 1.00 1.00 H new ATOM 0 HA SER A 15 1.832 -4.409 -5.274 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.880 -2.136 -5.069 1.00 1.00 H new ATOM 0 HB3 SER A 15 3.832 -3.345 -6.337 1.00 1.00 H new ATOM 0 HG SER A 15 2.564 -1.437 -6.895 1.00 1.00 H new ATOM 236 N ALA A 16 4.232 -3.944 -3.046 1.00 1.00 N ATOM 237 CA ALA A 16 5.259 -4.641 -2.204 1.00 1.00 C ATOM 238 C ALA A 16 4.618 -5.741 -1.354 1.00 1.00 C ATOM 239 O ALA A 16 5.063 -6.870 -1.345 1.00 1.00 O ATOM 240 CB ALA A 16 5.955 -3.614 -1.292 1.00 1.00 C ATOM 0 H ALA A 16 4.178 -2.935 -2.903 1.00 1.00 H new ATOM 0 HA ALA A 16 5.992 -5.106 -2.863 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.702 -4.119 -0.679 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.441 -2.854 -1.904 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.215 -3.141 -0.646 1.00 1.00 H new ATOM 246 N CYS A 17 3.582 -5.351 -0.667 1.00 1.00 N ATOM 247 CA CYS A 17 2.797 -6.225 0.213 1.00 1.00 C ATOM 248 C CYS A 17 2.321 -7.446 -0.567 1.00 1.00 C ATOM 249 O CYS A 17 2.188 -8.522 -0.026 1.00 1.00 O ATOM 250 CB CYS A 17 1.698 -5.344 0.715 1.00 1.00 C ATOM 251 SG CYS A 17 2.157 -3.959 1.791 1.00 1.00 S ATOM 0 H CYS A 17 3.236 -4.392 -0.692 1.00 1.00 H new ATOM 0 HA CYS A 17 3.352 -6.641 1.053 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.172 -4.938 -0.149 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.987 -5.969 1.256 1.00 1.00 H new ATOM 256 N LYS A 18 2.051 -7.244 -1.828 1.00 1.00 N ATOM 257 CA LYS A 18 1.596 -8.352 -2.692 1.00 1.00 C ATOM 258 C LYS A 18 2.818 -9.266 -2.891 1.00 1.00 C ATOM 259 O LYS A 18 2.743 -10.466 -2.734 1.00 1.00 O ATOM 260 CB LYS A 18 1.119 -7.781 -4.036 1.00 1.00 C ATOM 261 CG LYS A 18 0.403 -8.882 -4.852 1.00 1.00 C ATOM 262 CD LYS A 18 -0.177 -8.306 -6.166 1.00 1.00 C ATOM 263 CE LYS A 18 0.923 -7.761 -7.088 1.00 1.00 C ATOM 264 NZ LYS A 18 1.886 -8.844 -7.439 1.00 1.00 N ATOM 0 H LYS A 18 2.130 -6.341 -2.296 1.00 1.00 H new ATOM 0 HA LYS A 18 0.766 -8.905 -2.253 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.442 -6.944 -3.865 1.00 1.00 H new ATOM 0 HB3 LYS A 18 1.969 -7.394 -4.599 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.104 -9.685 -5.080 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.399 -9.318 -4.256 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.735 -9.083 -6.688 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.883 -7.509 -5.932 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.478 -7.353 -7.995 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.448 -6.943 -6.595 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.182 -8.738 -8.430 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.720 -8.781 -6.820 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.429 -9.770 -7.311 1.00 1.00 H new ATOM 278 N LYS A 19 3.915 -8.640 -3.242 1.00 1.00 N ATOM 279 CA LYS A 19 5.195 -9.392 -3.471 1.00 1.00 C ATOM 280 C LYS A 19 5.823 -9.951 -2.174 1.00 1.00 C ATOM 281 O LYS A 19 6.704 -10.789 -2.247 1.00 1.00 O ATOM 282 CB LYS A 19 6.257 -8.478 -4.151 1.00 1.00 C ATOM 283 CG LYS A 19 6.058 -8.361 -5.685 1.00 1.00 C ATOM 284 CD LYS A 19 4.881 -7.445 -6.044 1.00 1.00 C ATOM 285 CE LYS A 19 4.764 -7.340 -7.574 1.00 1.00 C ATOM 286 NZ LYS A 19 3.642 -6.426 -7.931 1.00 1.00 N ATOM 0 H LYS A 19 3.982 -7.632 -3.382 1.00 1.00 H new ATOM 0 HA LYS A 19 4.922 -10.230 -4.112 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.211 -7.484 -3.707 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.253 -8.873 -3.948 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.970 -7.975 -6.140 1.00 1.00 H new ATOM 0 HG3 LYS A 19 5.887 -9.352 -6.105 1.00 1.00 H new ATOM 0 HD2 LYS A 19 3.956 -7.841 -5.624 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.030 -6.456 -5.611 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.698 -6.967 -7.995 1.00 1.00 H new ATOM 0 HE3 LYS A 19 4.593 -8.327 -8.004 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.980 -6.919 -8.564 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.142 -6.136 -7.066 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 4.019 -5.585 -8.412 1.00 1.00 H new ATOM 300 N LEU A 20 5.362 -9.486 -1.040 1.00 1.00 N ATOM 301 CA LEU A 20 5.905 -9.950 0.277 1.00 1.00 C ATOM 302 C LEU A 20 4.947 -10.873 1.046 1.00 1.00 C ATOM 303 O LEU A 20 5.354 -11.882 1.589 1.00 1.00 O ATOM 304 CB LEU A 20 6.210 -8.708 1.132 1.00 1.00 C ATOM 305 CG LEU A 20 7.367 -7.865 0.516 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.449 -6.519 1.267 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.714 -8.602 0.674 1.00 1.00 C ATOM 0 H LEU A 20 4.618 -8.791 -0.969 1.00 1.00 H new ATOM 0 HA LEU A 20 6.801 -10.537 0.075 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.314 -8.093 1.216 1.00 1.00 H new ATOM 0 HB3 LEU A 20 6.480 -9.017 2.142 1.00 1.00 H new ATOM 0 HG LEU A 20 7.169 -7.707 -0.544 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.255 -5.917 0.847 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.504 -5.985 1.162 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.646 -6.703 2.323 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.511 -8.000 0.239 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.918 -8.764 1.732 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.665 -9.563 0.163 1.00 1.00 H new ATOM 319 N VAL A 21 3.704 -10.479 1.057 1.00 1.00 N ATOM 320 CA VAL A 21 2.623 -11.244 1.759 1.00 1.00 C ATOM 321 C VAL A 21 1.840 -12.086 0.744 1.00 1.00 C ATOM 322 O VAL A 21 1.435 -13.186 1.061 1.00 1.00 O ATOM 323 CB VAL A 21 1.667 -10.239 2.477 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.626 -11.004 3.323 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.476 -9.295 3.398 1.00 1.00 C ATOM 0 H VAL A 21 3.378 -9.631 0.594 1.00 1.00 H new ATOM 0 HA VAL A 21 3.066 -11.911 2.499 1.00 1.00 H new ATOM 0 HB VAL A 21 1.154 -9.650 1.716 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.034 -10.292 3.818 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.038 -11.654 2.675 1.00 1.00 H new ATOM 0 HG13 VAL A 21 1.138 -11.606 4.073 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.798 -8.600 3.892 1.00 1.00 H new ATOM 0 HG22 VAL A 21 3.003 -9.883 4.149 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.198 -8.736 2.802 1.00 1.00 H new ATOM 335 N GLY A 22 1.650 -11.550 -0.434 1.00 1.00 N ATOM 336 CA GLY A 22 0.903 -12.286 -1.490 1.00 1.00 C ATOM 337 C GLY A 22 -0.197 -11.463 -2.161 1.00 1.00 C ATOM 338 O GLY A 22 -0.487 -11.688 -3.319 1.00 1.00 O ATOM 0 H GLY A 22 1.984 -10.626 -0.709 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.607 -12.622 -2.251 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.458 -13.179 -1.051 1.00 1.00 H new ATOM 342 N LYS A 23 -0.779 -10.541 -1.431 1.00 1.00 N ATOM 343 CA LYS A 23 -1.877 -9.693 -2.003 1.00 1.00 C ATOM 344 C LYS A 23 -1.659 -8.184 -1.827 1.00 1.00 C ATOM 345 O LYS A 23 -1.015 -7.744 -0.893 1.00 1.00 O ATOM 346 CB LYS A 23 -3.200 -10.117 -1.328 1.00 1.00 C ATOM 347 CG LYS A 23 -3.127 -9.891 0.202 1.00 1.00 C ATOM 348 CD LYS A 23 -4.439 -10.337 0.895 1.00 1.00 C ATOM 349 CE LYS A 23 -4.664 -11.861 0.757 1.00 1.00 C ATOM 350 NZ LYS A 23 -3.521 -12.614 1.351 1.00 1.00 N ATOM 0 H LYS A 23 -0.541 -10.338 -0.460 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.897 -9.859 -3.080 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -4.028 -9.545 -1.747 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.401 -11.168 -1.537 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.286 -10.448 0.615 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.943 -8.837 0.409 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.404 -10.068 1.951 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.282 -9.803 0.458 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.592 -12.144 1.255 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.773 -12.125 -0.295 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.792 -13.609 1.482 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.701 -12.560 0.714 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.272 -12.199 2.271 1.00 1.00 H new ATOM 364 N ALA A 24 -2.210 -7.450 -2.764 1.00 1.00 N ATOM 365 CA ALA A 24 -2.124 -5.956 -2.777 1.00 1.00 C ATOM 366 C ALA A 24 -3.007 -5.384 -1.649 1.00 1.00 C ATOM 367 O ALA A 24 -4.097 -4.904 -1.895 1.00 1.00 O ATOM 368 CB ALA A 24 -2.595 -5.458 -4.158 1.00 1.00 C ATOM 0 H ALA A 24 -2.734 -7.840 -3.547 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.100 -5.623 -2.607 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.541 -4.370 -4.190 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -1.954 -5.877 -4.934 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.624 -5.775 -4.328 1.00 1.00 H new ATOM 374 N THR A 25 -2.509 -5.463 -0.441 1.00 1.00 N ATOM 375 CA THR A 25 -3.260 -4.949 0.742 1.00 1.00 C ATOM 376 C THR A 25 -2.359 -4.022 1.547 1.00 1.00 C ATOM 377 O THR A 25 -1.264 -3.690 1.138 1.00 1.00 O ATOM 378 CB THR A 25 -3.714 -6.172 1.595 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.510 -5.699 2.673 1.00 1.00 O ATOM 380 CG2 THR A 25 -2.526 -6.920 2.253 1.00 1.00 C ATOM 0 H THR A 25 -1.599 -5.869 -0.222 1.00 1.00 H new ATOM 0 HA THR A 25 -4.137 -4.381 0.433 1.00 1.00 H new ATOM 0 HB THR A 25 -4.242 -6.846 0.920 1.00 1.00 H new ATOM 0 HG1 THR A 25 -4.805 -6.457 3.219 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.903 -7.762 2.834 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.853 -7.287 1.478 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.986 -6.238 2.910 1.00 1.00 H new ATOM 388 N GLY A 26 -2.888 -3.645 2.677 1.00 1.00 N ATOM 389 CA GLY A 26 -2.173 -2.736 3.621 1.00 1.00 C ATOM 390 C GLY A 26 -2.854 -1.413 3.910 1.00 1.00 C ATOM 391 O GLY A 26 -3.928 -1.116 3.427 1.00 1.00 O ATOM 0 H GLY A 26 -3.812 -3.937 2.996 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.031 -3.263 4.564 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.181 -2.532 3.217 1.00 1.00 H new ATOM 395 N LYS A 27 -2.163 -0.669 4.732 1.00 1.00 N ATOM 396 CA LYS A 27 -2.620 0.666 5.160 1.00 1.00 C ATOM 397 C LYS A 27 -1.368 1.562 5.257 1.00 1.00 C ATOM 398 O LYS A 27 -0.246 1.090 5.216 1.00 1.00 O ATOM 399 CB LYS A 27 -3.326 0.520 6.532 1.00 1.00 C ATOM 400 CG LYS A 27 -4.179 1.777 6.850 1.00 1.00 C ATOM 401 CD LYS A 27 -4.807 1.658 8.260 1.00 1.00 C ATOM 402 CE LYS A 27 -3.741 1.905 9.347 1.00 1.00 C ATOM 403 NZ LYS A 27 -3.250 3.312 9.261 1.00 1.00 N ATOM 0 H LYS A 27 -1.269 -0.952 5.133 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.328 1.111 4.461 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.962 -0.365 6.526 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.582 0.372 7.315 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -3.557 2.670 6.796 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.965 1.890 6.103 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.617 2.379 8.366 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.243 0.667 8.388 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -4.164 1.717 10.334 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -2.910 1.211 9.219 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.221 3.312 9.112 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.715 3.794 8.466 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.471 3.812 10.146 1.00 1.00 H new ATOM 417 N CYS A 28 -1.627 2.836 5.393 1.00 1.00 N ATOM 418 CA CYS A 28 -0.553 3.863 5.508 1.00 1.00 C ATOM 419 C CYS A 28 -0.549 4.267 6.974 1.00 1.00 C ATOM 420 O CYS A 28 -1.499 4.825 7.486 1.00 1.00 O ATOM 421 CB CYS A 28 -0.912 5.034 4.637 1.00 1.00 C ATOM 422 SG CYS A 28 0.186 6.461 4.537 1.00 1.00 S ATOM 0 H CYS A 28 -2.572 3.218 5.430 1.00 1.00 H new ATOM 0 HA CYS A 28 0.425 3.499 5.194 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.042 4.655 3.623 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.885 5.397 4.969 1.00 1.00 H new ATOM 427 N THR A 29 0.545 3.949 7.580 1.00 1.00 N ATOM 428 CA THR A 29 0.733 4.260 9.037 1.00 1.00 C ATOM 429 C THR A 29 2.031 5.005 9.310 1.00 1.00 C ATOM 430 O THR A 29 3.105 4.546 8.990 1.00 1.00 O ATOM 431 CB THR A 29 0.735 2.965 9.812 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.527 2.390 9.535 1.00 1.00 O ATOM 433 CG2 THR A 29 0.740 3.165 11.325 1.00 1.00 C ATOM 0 H THR A 29 1.335 3.481 7.136 1.00 1.00 H new ATOM 0 HA THR A 29 -0.087 4.907 9.349 1.00 1.00 H new ATOM 0 HB THR A 29 1.617 2.388 9.533 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.822 1.861 10.306 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.741 2.194 11.820 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.631 3.722 11.615 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.149 3.722 11.621 1.00 1.00 H new ATOM 441 N ASN A 30 1.846 6.137 9.927 1.00 1.00 N ATOM 442 CA ASN A 30 2.957 7.068 10.309 1.00 1.00 C ATOM 443 C ASN A 30 3.932 7.248 9.120 1.00 1.00 C ATOM 444 O ASN A 30 5.139 7.258 9.266 1.00 1.00 O ATOM 445 CB ASN A 30 3.657 6.457 11.553 1.00 1.00 C ATOM 446 CG ASN A 30 4.513 7.501 12.282 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.470 8.039 11.761 1.00 1.00 O ATOM 448 ND2 ASN A 30 4.191 7.818 13.505 1.00 1.00 N ATOM 0 H ASN A 30 0.923 6.475 10.198 1.00 1.00 H new ATOM 0 HA ASN A 30 2.582 8.062 10.554 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.907 6.059 12.236 1.00 1.00 H new ATOM 0 HB3 ASN A 30 4.284 5.620 11.245 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.740 8.511 14.014 1.00 1.00 H new ATOM 0 HD22 ASN A 30 3.390 7.373 13.953 1.00 1.00 H new ATOM 455 N GLY A 31 3.335 7.384 7.965 1.00 1.00 N ATOM 456 CA GLY A 31 4.086 7.568 6.693 1.00 1.00 C ATOM 457 C GLY A 31 5.004 6.382 6.369 1.00 1.00 C ATOM 458 O GLY A 31 6.002 6.542 5.700 1.00 1.00 O ATOM 0 H GLY A 31 2.321 7.374 7.851 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.379 7.708 5.876 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.683 8.477 6.757 1.00 1.00 H new ATOM 462 N ARG A 32 4.604 5.244 6.864 1.00 1.00 N ATOM 463 CA ARG A 32 5.314 3.945 6.693 1.00 1.00 C ATOM 464 C ARG A 32 4.245 2.914 6.364 1.00 1.00 C ATOM 465 O ARG A 32 3.081 3.133 6.607 1.00 1.00 O ATOM 466 CB ARG A 32 5.999 3.488 7.975 1.00 1.00 C ATOM 467 CG ARG A 32 7.053 4.502 8.459 1.00 1.00 C ATOM 468 CD ARG A 32 8.147 4.674 7.401 1.00 1.00 C ATOM 469 NE ARG A 32 9.242 5.493 7.993 1.00 1.00 N ATOM 470 CZ ARG A 32 9.605 6.611 7.427 1.00 1.00 C ATOM 471 NH1 ARG A 32 8.721 7.558 7.272 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.840 6.748 7.042 1.00 1.00 N ATOM 0 H ARG A 32 3.752 5.160 7.419 1.00 1.00 H new ATOM 0 HA ARG A 32 6.075 4.056 5.921 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.251 3.343 8.754 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.475 2.522 7.807 1.00 1.00 H new ATOM 0 HG2 ARG A 32 6.578 5.462 8.661 1.00 1.00 H new ATOM 0 HG3 ARG A 32 7.493 4.161 9.396 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.527 3.702 7.086 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.744 5.162 6.514 1.00 1.00 H new ATOM 0 HE ARG A 32 9.709 5.179 8.843 1.00 1.00 H new ATOM 0 HH11 ARG A 32 7.762 7.418 7.591 1.00 1.00 H new ATOM 0 HH12 ARG A 32 8.988 8.438 6.831 1.00 1.00 H new ATOM 0 HH21 ARG A 32 11.506 5.989 7.185 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.142 7.615 6.598 1.00 1.00 H new ATOM 486 N CYS A 33 4.663 1.804 5.822 1.00 1.00 N ATOM 487 CA CYS A 33 3.666 0.752 5.475 1.00 1.00 C ATOM 488 C CYS A 33 3.094 0.000 6.663 1.00 1.00 C ATOM 489 O CYS A 33 3.796 -0.278 7.611 1.00 1.00 O ATOM 490 CB CYS A 33 4.261 -0.294 4.594 1.00 1.00 C ATOM 491 SG CYS A 33 3.143 -1.437 3.760 1.00 1.00 S ATOM 0 H CYS A 33 5.635 1.581 5.607 1.00 1.00 H new ATOM 0 HA CYS A 33 2.872 1.316 4.987 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.853 0.210 3.830 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.953 -0.883 5.196 1.00 1.00 H new ATOM 496 N ASP A 34 1.831 -0.288 6.541 1.00 1.00 N ATOM 497 CA ASP A 34 1.108 -1.048 7.593 1.00 1.00 C ATOM 498 C ASP A 34 0.345 -2.197 6.917 1.00 1.00 C ATOM 499 O ASP A 34 -0.840 -2.095 6.691 1.00 1.00 O ATOM 500 CB ASP A 34 0.193 -0.073 8.299 1.00 1.00 C ATOM 501 CG ASP A 34 -0.441 -0.697 9.552 1.00 1.00 C ATOM 502 OD1 ASP A 34 -1.282 -1.559 9.384 1.00 1.00 O ATOM 503 OD2 ASP A 34 -0.043 -0.270 10.624 1.00 1.00 O ATOM 0 H ASP A 34 1.258 -0.023 5.740 1.00 1.00 H new ATOM 0 HA ASP A 34 1.775 -1.491 8.332 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.756 0.817 8.580 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.592 0.250 7.616 1.00 1.00 H new ATOM 508 N CYS A 35 1.043 -3.265 6.606 1.00 1.00 N ATOM 509 CA CYS A 35 0.408 -4.436 5.946 1.00 1.00 C ATOM 510 C CYS A 35 0.351 -5.648 6.901 1.00 1.00 C ATOM 511 O CYS A 35 0.349 -6.769 6.411 1.00 1.00 O ATOM 512 CB CYS A 35 1.255 -4.675 4.673 1.00 1.00 C ATOM 513 SG CYS A 35 0.670 -3.884 3.156 1.00 1.00 S ATOM 514 OXT CYS A 35 0.297 -5.383 8.092 1.00 1.00 O ATOM 0 H CYS A 35 2.041 -3.370 6.787 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.635 -4.267 5.679 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.270 -4.329 4.869 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.312 -5.749 4.498 1.00 1.00 H new TER 519 CYS A 35