USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 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+ -115:sc= 0.521 (180deg=0.0101) USER MOD Set 1.2: A 29 THR OG1 : rot -21:sc= -1.14 USER MOD Single : A 1 VAL N :NH3+ 138:sc= -1.09 (180deg=-2.15!) USER MOD Single : A 5 GLN : amide:sc= 0.222 X(o=0.22,f=-0.056) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.217 USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0472) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.192 USER MOD Single : A 30 ASN : amide:sc= -2.79 K(o=-2.8,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.942 -7.322 7.336 1.00 1.00 N ATOM 2 CA VAL A 1 3.221 -6.520 8.565 1.00 1.00 C ATOM 3 C VAL A 1 3.591 -5.069 8.235 1.00 1.00 C ATOM 4 O VAL A 1 3.767 -4.704 7.091 1.00 1.00 O ATOM 5 CB VAL A 1 4.383 -7.136 9.372 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.978 -8.532 9.894 1.00 1.00 C ATOM 7 CG2 VAL A 1 5.664 -7.265 8.507 1.00 1.00 C ATOM 0 H1 VAL A 1 3.376 -8.263 7.429 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.914 -7.425 7.215 1.00 1.00 H new ATOM 0 H3 VAL A 1 3.342 -6.837 6.507 1.00 1.00 H new ATOM 0 HA VAL A 1 2.302 -6.532 9.151 1.00 1.00 H new ATOM 0 HB VAL A 1 4.597 -6.473 10.210 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.803 -8.961 10.463 1.00 1.00 H new ATOM 0 HG12 VAL A 1 3.103 -8.440 10.537 1.00 1.00 H new ATOM 0 HG13 VAL A 1 3.742 -9.181 9.051 1.00 1.00 H new ATOM 0 HG21 VAL A 1 6.464 -7.702 9.104 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.461 -7.905 7.649 1.00 1.00 H new ATOM 0 HG23 VAL A 1 5.969 -6.278 8.159 1.00 1.00 H new ATOM 19 N VAL A 2 3.695 -4.292 9.280 1.00 1.00 N ATOM 20 CA VAL A 2 4.054 -2.846 9.154 1.00 1.00 C ATOM 21 C VAL A 2 5.527 -2.731 8.739 1.00 1.00 C ATOM 22 O VAL A 2 6.389 -3.277 9.401 1.00 1.00 O ATOM 23 CB VAL A 2 3.749 -2.185 10.543 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.530 -2.855 11.704 1.00 1.00 C ATOM 25 CG2 VAL A 2 4.021 -0.668 10.562 1.00 1.00 C ATOM 0 H VAL A 2 3.543 -4.605 10.239 1.00 1.00 H new ATOM 0 HA VAL A 2 3.478 -2.330 8.386 1.00 1.00 H new ATOM 0 HB VAL A 2 2.682 -2.345 10.696 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.282 -2.359 12.643 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.256 -3.908 11.767 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.601 -2.769 11.520 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.791 -0.269 11.550 1.00 1.00 H new ATOM 0 HG22 VAL A 2 5.070 -0.484 10.332 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.394 -0.177 9.818 1.00 1.00 H new ATOM 35 N ILE A 3 5.774 -2.035 7.651 1.00 1.00 N ATOM 36 CA ILE A 3 7.193 -1.883 7.181 1.00 1.00 C ATOM 37 C ILE A 3 7.585 -0.445 6.831 1.00 1.00 C ATOM 38 O ILE A 3 6.760 0.411 6.570 1.00 1.00 O ATOM 39 CB ILE A 3 7.469 -2.806 5.905 1.00 1.00 C ATOM 40 CG1 ILE A 3 7.162 -2.107 4.536 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.556 -4.037 5.988 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.682 -2.957 3.356 1.00 1.00 C ATOM 0 H ILE A 3 5.069 -1.573 7.077 1.00 1.00 H new ATOM 0 HA ILE A 3 7.805 -2.192 8.028 1.00 1.00 H new ATOM 0 HB ILE A 3 8.531 -3.050 5.928 1.00 1.00 H new ATOM 0 HG12 ILE A 3 6.088 -1.954 4.434 1.00 1.00 H new ATOM 0 HG13 ILE A 3 7.628 -1.122 4.513 1.00 1.00 H new ATOM 0 HG21 ILE A 3 6.731 -4.679 5.124 1.00 1.00 H new ATOM 0 HG22 ILE A 3 6.774 -4.591 6.901 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.514 -3.717 5.997 1.00 1.00 H new ATOM 0 HD11 ILE A 3 7.457 -2.452 2.417 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.760 -3.088 3.449 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.196 -3.933 3.368 1.00 1.00 H new ATOM 54 N GLY A 4 8.887 -0.291 6.846 1.00 1.00 N ATOM 55 CA GLY A 4 9.573 0.991 6.540 1.00 1.00 C ATOM 56 C GLY A 4 8.925 1.727 5.372 1.00 1.00 C ATOM 57 O GLY A 4 8.584 2.880 5.520 1.00 1.00 O ATOM 0 H GLY A 4 9.530 -1.050 7.072 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.557 1.629 7.423 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.620 0.795 6.308 1.00 1.00 H new ATOM 61 N GLN A 5 8.792 1.010 4.272 1.00 1.00 N ATOM 62 CA GLN A 5 8.182 1.531 3.000 1.00 1.00 C ATOM 63 C GLN A 5 7.380 2.821 3.199 1.00 1.00 C ATOM 64 O GLN A 5 6.180 2.787 3.401 1.00 1.00 O ATOM 65 CB GLN A 5 7.296 0.406 2.398 1.00 1.00 C ATOM 66 CG GLN A 5 6.507 0.840 1.137 1.00 1.00 C ATOM 67 CD GLN A 5 7.443 1.423 0.072 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.379 0.789 -0.365 1.00 1.00 O ATOM 69 NE2 GLN A 5 7.224 2.634 -0.352 1.00 1.00 N ATOM 0 H GLN A 5 9.097 0.039 4.205 1.00 1.00 H new ATOM 0 HA GLN A 5 8.985 1.798 2.313 1.00 1.00 H new ATOM 0 HB2 GLN A 5 7.928 -0.445 2.145 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.592 0.066 3.157 1.00 1.00 H new ATOM 0 HG2 GLN A 5 5.973 -0.017 0.726 1.00 1.00 H new ATOM 0 HG3 GLN A 5 5.757 1.582 1.411 1.00 1.00 H new ATOM 0 HE21 GLN A 5 6.437 3.168 0.015 1.00 1.00 H new ATOM 0 HE22 GLN A 5 7.840 3.049 -1.051 1.00 1.00 H new ATOM 78 N ARG A 6 8.092 3.925 3.152 1.00 1.00 N ATOM 79 CA ARG A 6 7.427 5.247 3.333 1.00 1.00 C ATOM 80 C ARG A 6 6.227 5.351 2.391 1.00 1.00 C ATOM 81 O ARG A 6 6.265 4.845 1.287 1.00 1.00 O ATOM 82 CB ARG A 6 8.448 6.376 3.044 1.00 1.00 C ATOM 83 CG ARG A 6 8.961 6.308 1.589 1.00 1.00 C ATOM 84 CD ARG A 6 10.014 7.409 1.354 1.00 1.00 C ATOM 85 NE ARG A 6 11.159 7.178 2.284 1.00 1.00 N ATOM 86 CZ ARG A 6 12.351 6.941 1.807 1.00 1.00 C ATOM 87 NH1 ARG A 6 12.664 5.716 1.489 1.00 1.00 N ATOM 88 NH2 ARG A 6 13.185 7.934 1.665 1.00 1.00 N ATOM 0 H ARG A 6 9.099 3.963 2.997 1.00 1.00 H new ATOM 0 HA ARG A 6 7.072 5.347 4.359 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.982 7.345 3.223 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.289 6.294 3.733 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.396 5.328 1.393 1.00 1.00 H new ATOM 0 HG3 ARG A 6 8.130 6.433 0.895 1.00 1.00 H new ATOM 0 HD2 ARG A 6 10.357 7.390 0.320 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.578 8.393 1.527 1.00 1.00 H new ATOM 0 HE ARG A 6 11.010 7.205 3.293 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.983 4.967 1.615 1.00 1.00 H new ATOM 0 HH12 ARG A 6 13.589 5.507 1.114 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.902 8.879 1.925 1.00 1.00 H new ATOM 0 HH22 ARG A 6 14.120 7.766 1.294 1.00 1.00 H new ATOM 102 N CYS A 7 5.202 6.006 2.864 1.00 1.00 N ATOM 103 CA CYS A 7 3.980 6.165 2.038 1.00 1.00 C ATOM 104 C CYS A 7 3.565 7.614 1.806 1.00 1.00 C ATOM 105 O CYS A 7 4.005 8.522 2.482 1.00 1.00 O ATOM 106 CB CYS A 7 2.872 5.371 2.737 1.00 1.00 C ATOM 107 SG CYS A 7 2.563 5.707 4.483 1.00 1.00 S ATOM 0 H CYS A 7 5.162 6.437 3.788 1.00 1.00 H new ATOM 0 HA CYS A 7 4.180 5.787 1.035 1.00 1.00 H new ATOM 0 HB2 CYS A 7 1.943 5.545 2.194 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.106 4.311 2.637 1.00 1.00 H new ATOM 112 N TYR A 8 2.705 7.749 0.827 1.00 1.00 N ATOM 113 CA TYR A 8 2.150 9.073 0.411 1.00 1.00 C ATOM 114 C TYR A 8 0.647 8.956 0.653 1.00 1.00 C ATOM 115 O TYR A 8 0.056 9.721 1.390 1.00 1.00 O ATOM 116 CB TYR A 8 2.473 9.270 -1.069 1.00 1.00 C ATOM 117 CG TYR A 8 2.372 10.752 -1.469 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.154 11.406 -1.485 1.00 1.00 C ATOM 119 CD2 TYR A 8 3.508 11.456 -1.820 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.075 12.736 -1.842 1.00 1.00 C ATOM 121 CE2 TYR A 8 3.429 12.786 -2.178 1.00 1.00 C ATOM 122 CZ TYR A 8 2.211 13.435 -2.192 1.00 1.00 C ATOM 123 OH TYR A 8 2.136 14.765 -2.550 1.00 1.00 O ATOM 0 H TYR A 8 2.352 6.964 0.279 1.00 1.00 H new ATOM 0 HA TYR A 8 2.560 9.924 0.954 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.478 8.902 -1.276 1.00 1.00 H new ATOM 0 HB3 TYR A 8 1.786 8.679 -1.675 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.256 10.870 -1.215 1.00 1.00 H new ATOM 0 HD2 TYR A 8 4.467 10.960 -1.814 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.116 13.234 -1.847 1.00 1.00 H new ATOM 0 HE2 TYR A 8 4.326 13.323 -2.449 1.00 1.00 H new ATOM 0 HH TYR A 8 3.033 15.097 -2.764 1.00 1.00 H new ATOM 133 N ARG A 9 0.103 7.970 0.000 1.00 1.00 N ATOM 134 CA ARG A 9 -1.353 7.658 0.078 1.00 1.00 C ATOM 135 C ARG A 9 -1.489 6.288 0.755 1.00 1.00 C ATOM 136 O ARG A 9 -0.505 5.590 0.918 1.00 1.00 O ATOM 137 CB ARG A 9 -1.965 7.570 -1.322 1.00 1.00 C ATOM 138 CG ARG A 9 -1.605 8.788 -2.208 1.00 1.00 C ATOM 139 CD ARG A 9 -2.411 10.058 -1.840 1.00 1.00 C ATOM 140 NE ARG A 9 -2.118 10.500 -0.440 1.00 1.00 N ATOM 141 CZ ARG A 9 -3.088 10.710 0.409 1.00 1.00 C ATOM 142 NH1 ARG A 9 -4.182 11.302 0.009 1.00 1.00 N ATOM 143 NH2 ARG A 9 -2.935 10.324 1.644 1.00 1.00 N ATOM 0 H ARG A 9 0.628 7.342 -0.609 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.869 8.441 0.634 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.620 6.657 -1.808 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -3.049 7.496 -1.236 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.540 8.999 -2.112 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.788 8.538 -3.253 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.167 10.861 -2.536 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.477 9.858 -1.945 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.151 10.639 -0.146 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.276 11.598 -0.963 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.942 11.468 0.668 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -2.070 9.867 1.932 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.681 10.479 2.323 1.00 1.00 H new ATOM 157 N SER A 10 -2.706 5.966 1.117 1.00 1.00 N ATOM 158 CA SER A 10 -3.005 4.659 1.788 1.00 1.00 C ATOM 159 C SER A 10 -2.138 3.498 1.277 1.00 1.00 C ATOM 160 O SER A 10 -1.440 2.899 2.070 1.00 1.00 O ATOM 161 CB SER A 10 -4.482 4.277 1.585 1.00 1.00 C ATOM 162 OG SER A 10 -5.203 5.293 2.269 1.00 1.00 O ATOM 0 H SER A 10 -3.520 6.563 0.974 1.00 1.00 H new ATOM 0 HA SER A 10 -2.778 4.812 2.843 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.744 4.247 0.527 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.698 3.291 1.995 1.00 1.00 H new ATOM 0 HG SER A 10 -6.165 5.124 2.186 1.00 1.00 H new ATOM 168 N PRO A 11 -2.186 3.199 0.000 1.00 1.00 N ATOM 169 CA PRO A 11 -1.394 2.083 -0.560 1.00 1.00 C ATOM 170 C PRO A 11 0.110 2.298 -0.400 1.00 1.00 C ATOM 171 O PRO A 11 0.639 1.995 0.645 1.00 1.00 O ATOM 172 CB PRO A 11 -1.869 2.004 -2.026 1.00 1.00 C ATOM 173 CG PRO A 11 -2.210 3.480 -2.336 1.00 1.00 C ATOM 174 CD PRO A 11 -2.977 3.875 -1.077 1.00 1.00 C ATOM 0 HA PRO A 11 -1.552 1.139 -0.038 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.092 1.618 -2.686 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.736 1.353 -2.139 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.317 4.087 -2.482 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.816 3.583 -3.236 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.008 4.956 -0.942 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.010 3.527 -1.103 1.00 1.00 H new ATOM 182 N ASP A 12 0.733 2.820 -1.428 1.00 1.00 N ATOM 183 CA ASP A 12 2.211 3.099 -1.474 1.00 1.00 C ATOM 184 C ASP A 12 2.958 1.955 -0.745 1.00 1.00 C ATOM 185 O ASP A 12 3.994 2.123 -0.130 1.00 1.00 O ATOM 186 CB ASP A 12 2.433 4.470 -0.792 1.00 1.00 C ATOM 187 CG ASP A 12 3.753 5.133 -1.248 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.791 4.507 -1.106 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.644 6.253 -1.718 1.00 1.00 O ATOM 0 H ASP A 12 0.250 3.080 -2.288 1.00 1.00 H new ATOM 0 HA ASP A 12 2.596 3.140 -2.493 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.597 5.130 -1.022 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.447 4.339 0.290 1.00 1.00 H new ATOM 194 N CYS A 13 2.344 0.810 -0.876 1.00 1.00 N ATOM 195 CA CYS A 13 2.839 -0.455 -0.272 1.00 1.00 C ATOM 196 C CYS A 13 2.145 -1.698 -0.866 1.00 1.00 C ATOM 197 O CYS A 13 2.718 -2.765 -0.827 1.00 1.00 O ATOM 198 CB CYS A 13 2.594 -0.436 1.222 1.00 1.00 C ATOM 199 SG CYS A 13 3.411 -1.764 2.143 1.00 1.00 S ATOM 0 H CYS A 13 1.478 0.700 -1.403 1.00 1.00 H new ATOM 0 HA CYS A 13 3.905 -0.520 -0.492 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.930 0.522 1.619 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.520 -0.496 1.401 1.00 1.00 H new ATOM 204 N TYR A 14 0.946 -1.540 -1.387 1.00 1.00 N ATOM 205 CA TYR A 14 0.161 -2.670 -2.005 1.00 1.00 C ATOM 206 C TYR A 14 1.080 -3.606 -2.780 1.00 1.00 C ATOM 207 O TYR A 14 1.102 -4.794 -2.531 1.00 1.00 O ATOM 208 CB TYR A 14 -0.878 -2.051 -2.949 1.00 1.00 C ATOM 209 CG TYR A 14 -2.219 -1.698 -2.258 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.278 -1.072 -1.030 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.401 -2.011 -2.900 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.500 -0.766 -0.465 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.618 -1.706 -2.334 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.675 -1.081 -1.109 1.00 1.00 C ATOM 215 OH TYR A 14 -5.891 -0.771 -0.532 1.00 1.00 O ATOM 0 H TYR A 14 0.461 -0.643 -1.411 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.326 -3.257 -1.226 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.460 -1.147 -3.392 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.073 -2.746 -3.766 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.366 -0.821 -0.509 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.370 -2.503 -3.861 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.534 -0.273 0.495 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.531 -1.958 -2.853 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.617 -1.063 -1.122 1.00 1.00 H new ATOM 225 N SER A 15 1.799 -3.030 -3.702 1.00 1.00 N ATOM 226 CA SER A 15 2.754 -3.824 -4.532 1.00 1.00 C ATOM 227 C SER A 15 3.705 -4.626 -3.624 1.00 1.00 C ATOM 228 O SER A 15 3.878 -5.807 -3.830 1.00 1.00 O ATOM 229 CB SER A 15 3.545 -2.854 -5.428 1.00 1.00 C ATOM 230 OG SER A 15 4.160 -1.939 -4.532 1.00 1.00 O ATOM 0 H SER A 15 1.767 -2.034 -3.920 1.00 1.00 H new ATOM 0 HA SER A 15 2.209 -4.533 -5.155 1.00 1.00 H new ATOM 0 HB2 SER A 15 4.289 -3.384 -6.022 1.00 1.00 H new ATOM 0 HB3 SER A 15 2.887 -2.338 -6.128 1.00 1.00 H new ATOM 0 HG SER A 15 4.687 -1.287 -5.040 1.00 1.00 H new ATOM 236 N ALA A 16 4.292 -3.966 -2.651 1.00 1.00 N ATOM 237 CA ALA A 16 5.234 -4.655 -1.708 1.00 1.00 C ATOM 238 C ALA A 16 4.556 -5.856 -1.045 1.00 1.00 C ATOM 239 O ALA A 16 5.030 -6.972 -1.110 1.00 1.00 O ATOM 240 CB ALA A 16 5.702 -3.652 -0.631 1.00 1.00 C ATOM 0 H ALA A 16 4.158 -2.971 -2.469 1.00 1.00 H new ATOM 0 HA ALA A 16 6.094 -5.018 -2.271 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.387 -4.149 0.056 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.212 -2.816 -1.110 1.00 1.00 H new ATOM 0 HB3 ALA A 16 4.838 -3.282 -0.078 1.00 1.00 H new ATOM 246 N CYS A 17 3.447 -5.567 -0.424 1.00 1.00 N ATOM 247 CA CYS A 17 2.630 -6.560 0.272 1.00 1.00 C ATOM 248 C CYS A 17 2.427 -7.750 -0.658 1.00 1.00 C ATOM 249 O CYS A 17 2.630 -8.879 -0.267 1.00 1.00 O ATOM 250 CB CYS A 17 1.367 -5.829 0.625 1.00 1.00 C ATOM 251 SG CYS A 17 1.372 -4.634 1.987 1.00 1.00 S ATOM 0 H CYS A 17 3.066 -4.622 -0.378 1.00 1.00 H new ATOM 0 HA CYS A 17 3.073 -6.971 1.179 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.035 -5.302 -0.269 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.609 -6.579 0.853 1.00 1.00 H new ATOM 256 N LYS A 18 2.028 -7.455 -1.873 1.00 1.00 N ATOM 257 CA LYS A 18 1.812 -8.539 -2.872 1.00 1.00 C ATOM 258 C LYS A 18 3.111 -9.359 -2.990 1.00 1.00 C ATOM 259 O LYS A 18 3.119 -10.570 -2.919 1.00 1.00 O ATOM 260 CB LYS A 18 1.461 -7.914 -4.212 1.00 1.00 C ATOM 261 CG LYS A 18 1.022 -9.048 -5.173 1.00 1.00 C ATOM 262 CD LYS A 18 0.323 -8.471 -6.412 1.00 1.00 C ATOM 263 CE LYS A 18 -1.000 -7.836 -5.980 1.00 1.00 C ATOM 264 NZ LYS A 18 -1.739 -7.350 -7.171 1.00 1.00 N ATOM 0 H LYS A 18 1.844 -6.511 -2.211 1.00 1.00 H new ATOM 0 HA LYS A 18 0.996 -9.192 -2.562 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.660 -7.184 -4.093 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.320 -7.381 -4.620 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.892 -9.630 -5.478 1.00 1.00 H new ATOM 0 HG3 LYS A 18 0.348 -9.730 -4.654 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.959 -7.728 -6.893 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.143 -9.258 -7.144 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.604 -8.565 -5.439 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.810 -7.009 -5.296 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -2.703 -7.076 -6.893 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -1.247 -6.527 -7.573 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -1.786 -8.107 -7.883 1.00 1.00 H new ATOM 278 N LYS A 19 4.181 -8.631 -3.165 1.00 1.00 N ATOM 279 CA LYS A 19 5.538 -9.257 -3.300 1.00 1.00 C ATOM 280 C LYS A 19 5.907 -10.077 -2.050 1.00 1.00 C ATOM 281 O LYS A 19 6.681 -11.011 -2.150 1.00 1.00 O ATOM 282 CB LYS A 19 6.583 -8.139 -3.541 1.00 1.00 C ATOM 283 CG LYS A 19 6.306 -7.481 -4.915 1.00 1.00 C ATOM 284 CD LYS A 19 7.152 -6.198 -5.055 1.00 1.00 C ATOM 285 CE LYS A 19 6.818 -5.521 -6.391 1.00 1.00 C ATOM 286 NZ LYS A 19 7.593 -4.256 -6.525 1.00 1.00 N ATOM 0 H LYS A 19 4.177 -7.613 -3.222 1.00 1.00 H new ATOM 0 HA LYS A 19 5.527 -9.944 -4.146 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.527 -7.393 -2.748 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.591 -8.554 -3.518 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.547 -8.177 -5.718 1.00 1.00 H new ATOM 0 HG3 LYS A 19 5.247 -7.242 -5.008 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.946 -5.519 -4.227 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.214 -6.441 -5.011 1.00 1.00 H new ATOM 0 HE2 LYS A 19 7.054 -6.191 -7.217 1.00 1.00 H new ATOM 0 HE3 LYS A 19 5.750 -5.311 -6.445 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 7.362 -3.802 -7.432 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.348 -3.614 -5.744 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 8.611 -4.467 -6.493 1.00 1.00 H new ATOM 300 N LEU A 20 5.352 -9.719 -0.913 1.00 1.00 N ATOM 301 CA LEU A 20 5.661 -10.472 0.342 1.00 1.00 C ATOM 302 C LEU A 20 4.758 -11.708 0.520 1.00 1.00 C ATOM 303 O LEU A 20 5.263 -12.805 0.665 1.00 1.00 O ATOM 304 CB LEU A 20 5.487 -9.530 1.569 1.00 1.00 C ATOM 305 CG LEU A 20 6.805 -8.773 1.893 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.205 -7.781 0.788 1.00 1.00 C ATOM 307 CD2 LEU A 20 6.613 -7.991 3.210 1.00 1.00 C ATOM 0 H LEU A 20 4.702 -8.941 -0.803 1.00 1.00 H new ATOM 0 HA LEU A 20 6.691 -10.821 0.268 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.693 -8.811 1.368 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.178 -10.113 2.436 1.00 1.00 H new ATOM 0 HG LEU A 20 7.600 -9.514 1.975 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.132 -7.280 1.067 1.00 1.00 H new ATOM 0 HD12 LEU A 20 7.350 -8.319 -0.149 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.416 -7.039 0.662 1.00 1.00 H new ATOM 0 HD21 LEU A 20 7.530 -7.454 3.451 1.00 1.00 H new ATOM 0 HD22 LEU A 20 5.795 -7.279 3.095 1.00 1.00 H new ATOM 0 HD23 LEU A 20 6.378 -8.687 4.015 1.00 1.00 H new ATOM 319 N VAL A 21 3.465 -11.511 0.506 1.00 1.00 N ATOM 320 CA VAL A 21 2.481 -12.608 0.668 1.00 1.00 C ATOM 321 C VAL A 21 1.765 -12.946 -0.648 1.00 1.00 C ATOM 322 O VAL A 21 1.640 -14.107 -0.990 1.00 1.00 O ATOM 323 CB VAL A 21 1.471 -12.166 1.748 1.00 1.00 C ATOM 324 CG1 VAL A 21 2.132 -12.250 3.140 1.00 1.00 C ATOM 325 CG2 VAL A 21 0.953 -10.717 1.545 1.00 1.00 C ATOM 0 H VAL A 21 3.040 -10.592 0.383 1.00 1.00 H new ATOM 0 HA VAL A 21 2.997 -13.519 0.969 1.00 1.00 H new ATOM 0 HB VAL A 21 0.619 -12.841 1.667 1.00 1.00 H new ATOM 0 HG11 VAL A 21 1.417 -11.938 3.902 1.00 1.00 H new ATOM 0 HG12 VAL A 21 2.443 -13.277 3.334 1.00 1.00 H new ATOM 0 HG13 VAL A 21 3.003 -11.595 3.169 1.00 1.00 H new ATOM 0 HG21 VAL A 21 0.247 -10.469 2.337 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.793 -10.023 1.576 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.455 -10.641 0.578 1.00 1.00 H new ATOM 335 N GLY A 22 1.319 -11.932 -1.345 1.00 1.00 N ATOM 336 CA GLY A 22 0.606 -12.114 -2.646 1.00 1.00 C ATOM 337 C GLY A 22 -0.769 -11.457 -2.618 1.00 1.00 C ATOM 338 O GLY A 22 -1.669 -11.894 -3.307 1.00 1.00 O ATOM 0 H GLY A 22 1.423 -10.959 -1.058 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.201 -11.685 -3.453 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.499 -13.178 -2.860 1.00 1.00 H new ATOM 342 N LYS A 23 -0.886 -10.426 -1.819 1.00 1.00 N ATOM 343 CA LYS A 23 -2.177 -9.686 -1.695 1.00 1.00 C ATOM 344 C LYS A 23 -1.928 -8.175 -1.723 1.00 1.00 C ATOM 345 O LYS A 23 -1.117 -7.680 -0.965 1.00 1.00 O ATOM 346 CB LYS A 23 -2.869 -10.040 -0.373 1.00 1.00 C ATOM 347 CG LYS A 23 -3.102 -11.562 -0.270 1.00 1.00 C ATOM 348 CD LYS A 23 -3.787 -11.876 1.068 1.00 1.00 C ATOM 349 CE LYS A 23 -4.013 -13.392 1.182 1.00 1.00 C ATOM 350 NZ LYS A 23 -4.669 -13.712 2.482 1.00 1.00 N ATOM 0 H LYS A 23 -0.130 -10.061 -1.240 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.812 -9.973 -2.533 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.258 -9.703 0.465 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.822 -9.516 -0.304 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.721 -11.905 -1.099 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.153 -12.093 -0.340 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.170 -11.526 1.896 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.739 -11.349 1.134 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.634 -13.739 0.356 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.061 -13.917 1.107 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.819 -14.739 2.552 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.061 -13.397 3.265 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.586 -13.224 2.538 1.00 1.00 H new ATOM 364 N ALA A 24 -2.626 -7.513 -2.608 1.00 1.00 N ATOM 365 CA ALA A 24 -2.527 -6.025 -2.775 1.00 1.00 C ATOM 366 C ALA A 24 -3.212 -5.340 -1.574 1.00 1.00 C ATOM 367 O ALA A 24 -4.255 -4.729 -1.714 1.00 1.00 O ATOM 368 CB ALA A 24 -3.212 -5.643 -4.101 1.00 1.00 C ATOM 0 H ALA A 24 -3.286 -7.956 -3.247 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.487 -5.699 -2.807 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -3.152 -4.564 -4.244 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.711 -6.147 -4.928 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -4.258 -5.948 -4.071 1.00 1.00 H new ATOM 374 N THR A 25 -2.604 -5.467 -0.425 1.00 1.00 N ATOM 375 CA THR A 25 -3.157 -4.865 0.821 1.00 1.00 C ATOM 376 C THR A 25 -2.116 -4.007 1.541 1.00 1.00 C ATOM 377 O THR A 25 -1.034 -3.763 1.048 1.00 1.00 O ATOM 378 CB THR A 25 -3.657 -6.045 1.714 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.313 -5.527 2.861 1.00 1.00 O ATOM 380 CG2 THR A 25 -2.501 -6.909 2.264 1.00 1.00 C ATOM 0 H THR A 25 -1.728 -5.974 -0.296 1.00 1.00 H new ATOM 0 HA THR A 25 -3.981 -4.191 0.588 1.00 1.00 H new ATOM 0 HB THR A 25 -4.307 -6.646 1.079 1.00 1.00 H new ATOM 0 HG1 THR A 25 -4.628 -6.268 3.420 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.908 -7.713 2.877 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.938 -7.335 1.433 1.00 1.00 H new ATOM 0 HG23 THR A 25 -1.840 -6.289 2.870 1.00 1.00 H new ATOM 388 N GLY A 26 -2.532 -3.582 2.699 1.00 1.00 N ATOM 389 CA GLY A 26 -1.703 -2.728 3.603 1.00 1.00 C ATOM 390 C GLY A 26 -2.144 -1.276 3.480 1.00 1.00 C ATOM 391 O GLY A 26 -2.744 -0.900 2.496 1.00 1.00 O ATOM 0 H GLY A 26 -3.455 -3.801 3.075 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.808 -3.064 4.635 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.649 -2.822 3.343 1.00 1.00 H new ATOM 395 N LYS A 27 -1.834 -0.500 4.486 1.00 1.00 N ATOM 396 CA LYS A 27 -2.211 0.931 4.462 1.00 1.00 C ATOM 397 C LYS A 27 -1.023 1.799 4.870 1.00 1.00 C ATOM 398 O LYS A 27 0.039 1.314 5.177 1.00 1.00 O ATOM 399 CB LYS A 27 -3.414 1.138 5.404 1.00 1.00 C ATOM 400 CG LYS A 27 -3.054 1.092 6.887 1.00 1.00 C ATOM 401 CD LYS A 27 -4.341 1.456 7.651 1.00 1.00 C ATOM 402 CE LYS A 27 -3.977 2.058 8.992 1.00 1.00 C ATOM 403 NZ LYS A 27 -3.340 1.045 9.880 1.00 1.00 N ATOM 0 H LYS A 27 -1.335 -0.803 5.322 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.496 1.229 3.453 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.875 2.100 5.182 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.161 0.371 5.198 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.699 0.101 7.171 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.253 1.795 7.116 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -4.933 2.164 7.071 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.956 0.567 7.794 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.296 2.896 8.845 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.872 2.454 9.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -3.952 0.870 10.702 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -3.205 0.158 9.354 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.417 1.399 10.204 1.00 1.00 H new ATOM 417 N CYS A 28 -1.283 3.076 4.856 1.00 1.00 N ATOM 418 CA CYS A 28 -0.246 4.082 5.226 1.00 1.00 C ATOM 419 C CYS A 28 -0.528 4.492 6.658 1.00 1.00 C ATOM 420 O CYS A 28 -1.573 5.025 6.981 1.00 1.00 O ATOM 421 CB CYS A 28 -0.365 5.265 4.289 1.00 1.00 C ATOM 422 SG CYS A 28 0.776 6.644 4.509 1.00 1.00 S ATOM 0 H CYS A 28 -2.187 3.473 4.599 1.00 1.00 H new ATOM 0 HA CYS A 28 0.766 3.684 5.144 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.249 4.896 3.270 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.379 5.655 4.373 1.00 1.00 H new ATOM 427 N THR A 29 0.444 4.204 7.458 1.00 1.00 N ATOM 428 CA THR A 29 0.361 4.521 8.918 1.00 1.00 C ATOM 429 C THR A 29 1.660 5.196 9.286 1.00 1.00 C ATOM 430 O THR A 29 2.702 4.668 8.969 1.00 1.00 O ATOM 431 CB THR A 29 0.196 3.224 9.693 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.953 2.634 9.119 1.00 1.00 O ATOM 433 CG2 THR A 29 -0.190 3.462 11.153 1.00 1.00 C ATOM 0 H THR A 29 1.312 3.754 7.168 1.00 1.00 H new ATOM 0 HA THR A 29 -0.485 5.168 9.151 1.00 1.00 H new ATOM 0 HB THR A 29 1.123 2.651 9.655 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.485 3.324 8.670 1.00 1.00 H new ATOM 0 HG21 THR A 29 -0.295 2.504 11.662 1.00 1.00 H new ATOM 0 HG22 THR A 29 0.586 4.050 11.643 1.00 1.00 H new ATOM 0 HG23 THR A 29 -1.136 4.002 11.196 1.00 1.00 H new ATOM 441 N ASN A 30 1.553 6.314 9.951 1.00 1.00 N ATOM 442 CA ASN A 30 2.738 7.122 10.388 1.00 1.00 C ATOM 443 C ASN A 30 3.786 7.290 9.276 1.00 1.00 C ATOM 444 O ASN A 30 4.980 7.217 9.490 1.00 1.00 O ATOM 445 CB ASN A 30 3.373 6.439 11.629 1.00 1.00 C ATOM 446 CG ASN A 30 3.841 4.994 11.401 1.00 1.00 C ATOM 447 OD1 ASN A 30 4.807 4.737 10.715 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.178 4.020 11.960 1.00 1.00 N ATOM 0 H ASN A 30 0.657 6.720 10.222 1.00 1.00 H new ATOM 0 HA ASN A 30 2.391 8.125 10.636 1.00 1.00 H new ATOM 0 HB2 ASN A 30 4.225 7.034 11.957 1.00 1.00 H new ATOM 0 HB3 ASN A 30 2.647 6.447 12.442 1.00 1.00 H new ATOM 0 HD21 ASN A 30 3.474 3.054 11.818 1.00 1.00 H new ATOM 0 HD22 ASN A 30 2.364 4.224 12.539 1.00 1.00 H new ATOM 455 N GLY A 31 3.263 7.526 8.100 1.00 1.00 N ATOM 456 CA GLY A 31 4.099 7.714 6.894 1.00 1.00 C ATOM 457 C GLY A 31 4.902 6.466 6.508 1.00 1.00 C ATOM 458 O GLY A 31 5.786 6.562 5.685 1.00 1.00 O ATOM 0 H GLY A 31 2.260 7.597 7.929 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.459 7.998 6.058 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.788 8.542 7.064 1.00 1.00 H new ATOM 462 N ARG A 32 4.574 5.350 7.107 1.00 1.00 N ATOM 463 CA ARG A 32 5.274 4.047 6.822 1.00 1.00 C ATOM 464 C ARG A 32 4.221 3.003 6.487 1.00 1.00 C ATOM 465 O ARG A 32 3.063 3.190 6.786 1.00 1.00 O ATOM 466 CB ARG A 32 6.033 3.544 8.052 1.00 1.00 C ATOM 467 CG ARG A 32 6.968 4.633 8.617 1.00 1.00 C ATOM 468 CD ARG A 32 8.013 5.045 7.590 1.00 1.00 C ATOM 469 NE ARG A 32 8.729 6.243 8.106 1.00 1.00 N ATOM 470 CZ ARG A 32 8.623 7.375 7.464 1.00 1.00 C ATOM 471 NH1 ARG A 32 7.537 8.081 7.619 1.00 1.00 N ATOM 472 NH2 ARG A 32 9.605 7.760 6.695 1.00 1.00 N ATOM 0 H ARG A 32 3.830 5.280 7.802 1.00 1.00 H new ATOM 0 HA ARG A 32 5.975 4.206 6.003 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.323 3.237 8.820 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.616 2.662 7.787 1.00 1.00 H new ATOM 0 HG2 ARG A 32 6.381 5.503 8.912 1.00 1.00 H new ATOM 0 HG3 ARG A 32 7.462 4.262 9.515 1.00 1.00 H new ATOM 0 HD2 ARG A 32 8.715 4.230 7.414 1.00 1.00 H new ATOM 0 HD3 ARG A 32 7.539 5.269 6.634 1.00 1.00 H new ATOM 0 HE ARG A 32 9.296 6.181 8.952 1.00 1.00 H new ATOM 0 HH11 ARG A 32 6.794 7.745 8.231 1.00 1.00 H new ATOM 0 HH12 ARG A 32 7.431 8.969 7.128 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.438 7.179 6.603 1.00 1.00 H new ATOM 0 HH22 ARG A 32 9.539 8.642 6.186 1.00 1.00 H new ATOM 486 N CYS A 33 4.630 1.919 5.877 1.00 1.00 N ATOM 487 CA CYS A 33 3.611 0.886 5.544 1.00 1.00 C ATOM 488 C CYS A 33 3.128 0.138 6.781 1.00 1.00 C ATOM 489 O CYS A 33 3.883 -0.069 7.707 1.00 1.00 O ATOM 490 CB CYS A 33 4.157 -0.174 4.616 1.00 1.00 C ATOM 491 SG CYS A 33 2.965 -1.419 4.081 1.00 1.00 S ATOM 0 H CYS A 33 5.591 1.711 5.604 1.00 1.00 H new ATOM 0 HA CYS A 33 2.799 1.441 5.075 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.567 0.316 3.733 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.985 -0.678 5.114 1.00 1.00 H new ATOM 496 N ASP A 34 1.881 -0.217 6.717 1.00 1.00 N ATOM 497 CA ASP A 34 1.185 -0.976 7.790 1.00 1.00 C ATOM 498 C ASP A 34 0.507 -2.149 7.067 1.00 1.00 C ATOM 499 O ASP A 34 -0.644 -2.043 6.708 1.00 1.00 O ATOM 500 CB ASP A 34 0.164 -0.077 8.455 1.00 1.00 C ATOM 501 CG ASP A 34 -0.522 -0.847 9.589 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.135 -1.046 10.596 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.666 -1.197 9.389 1.00 1.00 O ATOM 0 H ASP A 34 1.283 0.000 5.920 1.00 1.00 H new ATOM 0 HA ASP A 34 1.857 -1.329 8.572 1.00 1.00 H new ATOM 0 HB2 ASP A 34 0.649 0.817 8.848 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.575 0.256 7.726 1.00 1.00 H new ATOM 508 N CYS A 35 1.224 -3.230 6.865 1.00 1.00 N ATOM 509 CA CYS A 35 0.610 -4.402 6.150 1.00 1.00 C ATOM 510 C CYS A 35 0.347 -5.570 7.122 1.00 1.00 C ATOM 511 O CYS A 35 0.424 -5.315 8.309 1.00 1.00 O ATOM 512 CB CYS A 35 1.576 -4.836 5.005 1.00 1.00 C ATOM 513 SG CYS A 35 0.827 -5.709 3.609 1.00 1.00 S ATOM 514 OXT CYS A 35 0.072 -6.653 6.634 1.00 1.00 O ATOM 0 H CYS A 35 2.193 -3.354 7.158 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.354 -4.114 5.732 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.075 -3.945 4.623 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.348 -5.475 5.433 1.00 1.00 H new TER 519 CYS A 35