USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 Single : A 6 ASN : amide:sc= -0.104 K(o=-0.1,f=-2.1!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -130:sc= 1.24 USER MOD Single : A 14 TYR OH : rot 49:sc= -5.22! USER MOD Single : A 17 SER OG : rot 180:sc= -1.23 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 138:sc= -0.889 (180deg=-2.93!) USER MOD Single : A 26 LYS NZ :NH3+ -117:sc= 0.497 (180deg=0.122) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 5 7.387 -1.320 -2.262 1.00 0.00 N ATOM 65 CA CYS A 5 6.096 -0.829 -1.813 1.00 0.00 C ATOM 66 C CYS A 5 6.278 0.573 -1.242 1.00 0.00 C ATOM 67 O CYS A 5 5.520 1.487 -1.569 1.00 0.00 O ATOM 68 CB CYS A 5 5.521 -1.773 -0.750 1.00 0.00 C ATOM 69 SG CYS A 5 3.701 -1.756 -0.618 1.00 0.00 S ATOM 0 HA CYS A 5 5.398 -0.791 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.846 -2.789 -0.972 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.944 -1.508 0.219 1.00 0.00 H new ATOM 74 N ASN A 6 7.312 0.736 -0.419 1.00 0.00 N ATOM 75 CA ASN A 6 7.673 2.039 0.146 1.00 0.00 C ATOM 76 C ASN A 6 6.492 2.685 0.862 1.00 0.00 C ATOM 77 O ASN A 6 6.085 3.801 0.531 1.00 0.00 O ATOM 78 CB ASN A 6 8.198 2.987 -0.943 1.00 0.00 C ATOM 79 CG ASN A 6 9.516 2.538 -1.550 1.00 0.00 C ATOM 80 OD1 ASN A 6 9.795 1.343 -1.669 1.00 0.00 O ATOM 81 ND2 ASN A 6 10.344 3.497 -1.928 1.00 0.00 N ATOM 0 H ASN A 6 7.922 -0.027 -0.125 1.00 0.00 H new ATOM 0 HA ASN A 6 8.465 1.862 0.874 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.452 3.069 -1.733 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.323 3.983 -0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.249 3.259 -2.334 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.078 4.475 -1.814 1.00 0.00 H new ATOM 88 N GLY A 7 5.935 1.974 1.830 1.00 0.00 N ATOM 89 CA GLY A 7 4.825 2.505 2.589 1.00 0.00 C ATOM 90 C GLY A 7 4.629 1.785 3.905 1.00 0.00 C ATOM 91 O GLY A 7 4.437 0.568 3.931 1.00 0.00 O ATOM 0 H GLY A 7 6.233 1.038 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.993 3.565 2.779 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.913 2.428 1.997 1.00 0.00 H new ATOM 95 N VAL A 8 4.699 2.526 5.002 1.00 0.00 N ATOM 96 CA VAL A 8 4.459 1.951 6.319 1.00 0.00 C ATOM 97 C VAL A 8 2.988 2.073 6.697 1.00 0.00 C ATOM 98 O VAL A 8 2.480 1.323 7.528 1.00 0.00 O ATOM 99 CB VAL A 8 5.329 2.610 7.414 1.00 0.00 C ATOM 100 CG1 VAL A 8 6.807 2.382 7.134 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.027 4.097 7.529 1.00 0.00 C ATOM 0 H VAL A 8 4.919 3.522 5.007 1.00 0.00 H new ATOM 0 HA VAL A 8 4.737 0.899 6.258 1.00 0.00 H new ATOM 0 HB VAL A 8 5.084 2.142 8.367 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.402 2.853 7.916 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.013 1.312 7.116 1.00 0.00 H new ATOM 0 HG13 VAL A 8 7.066 2.817 6.169 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.652 4.536 8.306 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.235 4.585 6.577 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.977 4.236 7.786 1.00 0.00 H new ATOM 111 N THR A 9 2.306 3.015 6.064 1.00 0.00 N ATOM 112 CA THR A 9 0.907 3.264 6.356 1.00 0.00 C ATOM 113 C THR A 9 0.007 2.381 5.498 1.00 0.00 C ATOM 114 O THR A 9 -0.608 2.839 4.534 1.00 0.00 O ATOM 115 CB THR A 9 0.540 4.735 6.129 1.00 0.00 C ATOM 116 OG1 THR A 9 1.521 5.579 6.751 1.00 0.00 O ATOM 117 CG2 THR A 9 -0.830 5.022 6.716 1.00 0.00 C ATOM 0 H THR A 9 2.701 3.619 5.344 1.00 0.00 H new ATOM 0 HA THR A 9 0.752 3.023 7.408 1.00 0.00 H new ATOM 0 HB THR A 9 0.518 4.937 5.058 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.285 6.519 6.603 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.084 6.069 6.551 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.573 4.388 6.233 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.818 4.816 7.786 1.00 0.00 H new ATOM 125 N CYS A 10 -0.063 1.118 5.867 1.00 0.00 N ATOM 126 CA CYS A 10 -0.853 0.139 5.136 1.00 0.00 C ATOM 127 C CYS A 10 -1.336 -0.964 6.068 1.00 0.00 C ATOM 128 O CYS A 10 -0.538 -1.759 6.568 1.00 0.00 O ATOM 129 CB CYS A 10 -0.043 -0.467 3.986 1.00 0.00 C ATOM 130 SG CYS A 10 0.241 0.667 2.592 1.00 0.00 S ATOM 0 H CYS A 10 0.423 0.739 6.679 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.719 0.652 4.719 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.921 -0.799 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.562 -1.353 3.619 1.00 0.00 H new ATOM 135 N PRO A 11 -2.657 -1.013 6.324 1.00 0.00 N ATOM 136 CA PRO A 11 -3.272 -2.029 7.193 1.00 0.00 C ATOM 137 C PRO A 11 -3.012 -3.453 6.705 1.00 0.00 C ATOM 138 O PRO A 11 -2.913 -4.386 7.502 1.00 0.00 O ATOM 139 CB PRO A 11 -4.771 -1.707 7.124 1.00 0.00 C ATOM 140 CG PRO A 11 -4.927 -0.857 5.910 1.00 0.00 C ATOM 141 CD PRO A 11 -3.660 -0.072 5.800 1.00 0.00 C ATOM 0 HA PRO A 11 -2.861 -1.995 8.202 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.367 -2.616 7.048 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.104 -1.182 8.019 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.087 -1.468 5.022 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.790 -0.197 6.002 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.448 0.215 4.770 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.700 0.847 6.385 1.00 0.00 H new ATOM 149 N SER A 12 -2.901 -3.610 5.395 1.00 0.00 N ATOM 150 CA SER A 12 -2.615 -4.905 4.801 1.00 0.00 C ATOM 151 C SER A 12 -1.398 -4.789 3.891 1.00 0.00 C ATOM 152 O SER A 12 -1.041 -3.692 3.462 1.00 0.00 O ATOM 153 CB SER A 12 -3.827 -5.407 4.010 1.00 0.00 C ATOM 154 OG SER A 12 -4.992 -5.442 4.820 1.00 0.00 O ATOM 0 H SER A 12 -3.005 -2.852 4.721 1.00 0.00 H new ATOM 0 HA SER A 12 -2.402 -5.623 5.593 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.998 -4.758 3.151 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.622 -6.404 3.620 1.00 0.00 H new ATOM 0 HG SER A 12 -5.425 -6.317 4.733 1.00 0.00 H new ATOM 160 N GLY A 13 -0.770 -5.917 3.596 1.00 0.00 N ATOM 161 CA GLY A 13 0.429 -5.914 2.782 1.00 0.00 C ATOM 162 C GLY A 13 0.129 -6.062 1.307 1.00 0.00 C ATOM 163 O GLY A 13 0.727 -6.897 0.627 1.00 0.00 O ATOM 0 H GLY A 13 -1.071 -6.840 3.908 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.974 -4.984 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.082 -6.727 3.100 1.00 0.00 H new ATOM 167 N TYR A 14 -0.809 -5.268 0.818 1.00 0.00 N ATOM 168 CA TYR A 14 -1.150 -5.274 -0.599 1.00 0.00 C ATOM 169 C TYR A 14 -0.214 -4.374 -1.403 1.00 0.00 C ATOM 170 O TYR A 14 0.895 -4.782 -1.756 1.00 0.00 O ATOM 171 CB TYR A 14 -2.621 -4.906 -0.846 1.00 0.00 C ATOM 172 CG TYR A 14 -3.283 -4.028 0.204 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.623 -2.963 0.807 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.596 -4.266 0.574 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.260 -2.176 1.748 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.231 -3.478 1.508 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.558 -2.440 2.090 1.00 0.00 C ATOM 178 OH TYR A 14 -5.188 -1.657 3.016 1.00 0.00 O ATOM 0 H TYR A 14 -1.349 -4.610 1.380 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.014 -6.297 -0.949 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.689 -4.399 -1.808 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.195 -5.829 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.600 -2.748 0.537 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.133 -5.086 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.734 -1.355 2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.257 -3.679 1.780 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.055 -0.713 2.790 1.00 0.00 H new ATOM 188 N ARG A 15 -0.645 -3.157 -1.682 1.00 0.00 N ATOM 189 CA ARG A 15 0.171 -2.213 -2.429 1.00 0.00 C ATOM 190 C ARG A 15 0.107 -0.852 -1.783 1.00 0.00 C ATOM 191 O ARG A 15 -0.970 -0.360 -1.456 1.00 0.00 O ATOM 192 CB ARG A 15 -0.277 -2.133 -3.883 1.00 0.00 C ATOM 193 CG ARG A 15 0.083 -3.369 -4.679 1.00 0.00 C ATOM 194 CD ARG A 15 -0.587 -3.379 -6.041 1.00 0.00 C ATOM 195 NE ARG A 15 -2.014 -3.655 -5.932 1.00 0.00 N ATOM 196 CZ ARG A 15 -2.917 -3.327 -6.854 1.00 0.00 C ATOM 197 NH1 ARG A 15 -2.550 -2.702 -7.966 1.00 0.00 N ATOM 198 NH2 ARG A 15 -4.192 -3.639 -6.662 1.00 0.00 N ATOM 0 H ARG A 15 -1.558 -2.797 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 15 1.203 -2.565 -2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.357 -1.986 -3.918 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.179 -1.260 -4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.165 -3.417 -4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.212 -4.258 -4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.438 -2.415 -6.528 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.117 -4.132 -6.673 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.343 -4.132 -5.093 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.569 -2.469 -8.120 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.249 -2.455 -8.667 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.475 -4.127 -5.812 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.889 -3.391 -7.364 1.00 0.00 H new ATOM 212 N CYS A 16 1.259 -0.243 -1.623 1.00 0.00 N ATOM 213 CA CYS A 16 1.371 0.980 -0.861 1.00 0.00 C ATOM 214 C CYS A 16 1.082 2.163 -1.754 1.00 0.00 C ATOM 215 O CYS A 16 1.969 2.679 -2.432 1.00 0.00 O ATOM 216 CB CYS A 16 2.767 1.113 -0.250 1.00 0.00 C ATOM 217 SG CYS A 16 3.297 -0.316 0.755 1.00 0.00 S ATOM 0 H CYS A 16 2.139 -0.578 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 16 0.644 0.953 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.488 1.263 -1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.793 2.008 0.372 1.00 0.00 H new ATOM 222 N SER A 17 -0.164 2.581 -1.760 1.00 0.00 N ATOM 223 CA SER A 17 -0.594 3.679 -2.596 1.00 0.00 C ATOM 224 C SER A 17 -0.220 5.011 -1.954 1.00 0.00 C ATOM 225 O SER A 17 -1.036 5.920 -1.875 1.00 0.00 O ATOM 226 CB SER A 17 -2.101 3.584 -2.818 1.00 0.00 C ATOM 227 OG SER A 17 -2.525 4.401 -3.898 1.00 0.00 O ATOM 0 H SER A 17 -0.904 2.172 -1.189 1.00 0.00 H new ATOM 0 HA SER A 17 -0.091 3.621 -3.561 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.375 2.548 -3.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.622 3.883 -1.909 1.00 0.00 H new ATOM 0 HG SER A 17 -3.494 4.315 -4.013 1.00 0.00 H new ATOM 233 N ILE A 18 1.032 5.114 -1.509 1.00 0.00 N ATOM 234 CA ILE A 18 1.543 6.326 -0.876 1.00 0.00 C ATOM 235 C ILE A 18 1.585 7.463 -1.893 1.00 0.00 C ATOM 236 O ILE A 18 1.640 8.644 -1.544 1.00 0.00 O ATOM 237 CB ILE A 18 2.958 6.094 -0.289 1.00 0.00 C ATOM 238 CG1 ILE A 18 2.948 4.898 0.669 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.469 7.339 0.426 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.066 5.090 1.886 1.00 0.00 C ATOM 0 H ILE A 18 1.717 4.362 -1.577 1.00 0.00 H new ATOM 0 HA ILE A 18 0.873 6.592 -0.058 1.00 0.00 H new ATOM 0 HB ILE A 18 3.634 5.879 -1.117 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.613 4.014 0.126 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.968 4.702 1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.464 7.146 0.827 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.517 8.169 -0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.792 7.594 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.113 4.200 2.514 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.412 5.954 2.454 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.037 5.255 1.567 1.00 0.00 H new ATOM 252 N VAL A 19 1.521 7.086 -3.157 1.00 0.00 N ATOM 253 CA VAL A 19 1.531 8.040 -4.248 1.00 0.00 C ATOM 254 C VAL A 19 0.159 8.694 -4.413 1.00 0.00 C ATOM 255 O VAL A 19 0.058 9.875 -4.745 1.00 0.00 O ATOM 256 CB VAL A 19 1.954 7.358 -5.567 1.00 0.00 C ATOM 257 CG1 VAL A 19 3.455 7.117 -5.574 1.00 0.00 C ATOM 258 CG2 VAL A 19 1.221 6.033 -5.757 1.00 0.00 C ATOM 0 H VAL A 19 1.461 6.112 -3.454 1.00 0.00 H new ATOM 0 HA VAL A 19 2.258 8.815 -4.006 1.00 0.00 H new ATOM 0 HB VAL A 19 1.689 8.022 -6.390 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.742 6.636 -6.509 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.977 8.069 -5.481 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.724 6.473 -4.737 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.537 5.573 -6.693 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.455 5.365 -4.928 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.146 6.213 -5.786 1.00 0.00 H new ATOM 268 N ASP A 20 -0.891 7.923 -4.172 1.00 0.00 N ATOM 269 CA ASP A 20 -2.255 8.437 -4.235 1.00 0.00 C ATOM 270 C ASP A 20 -2.706 8.937 -2.866 1.00 0.00 C ATOM 271 O ASP A 20 -3.212 10.049 -2.730 1.00 0.00 O ATOM 272 CB ASP A 20 -3.208 7.350 -4.736 1.00 0.00 C ATOM 273 CG ASP A 20 -4.643 7.832 -4.843 1.00 0.00 C ATOM 274 OD1 ASP A 20 -5.001 8.410 -5.890 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.424 7.618 -3.891 1.00 0.00 O ATOM 0 H ASP A 20 -0.826 6.934 -3.930 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.274 9.274 -4.933 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.873 7.001 -5.713 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.166 6.496 -4.060 1.00 0.00 H new ATOM 280 N LYS A 21 -2.509 8.101 -1.855 1.00 0.00 N ATOM 281 CA LYS A 21 -2.877 8.420 -0.482 1.00 0.00 C ATOM 282 C LYS A 21 -2.047 7.573 0.488 1.00 0.00 C ATOM 283 O LYS A 21 -0.819 7.650 0.487 1.00 0.00 O ATOM 284 CB LYS A 21 -4.383 8.201 -0.255 1.00 0.00 C ATOM 285 CG LYS A 21 -4.899 6.849 -0.733 1.00 0.00 C ATOM 286 CD LYS A 21 -6.324 6.607 -0.270 1.00 0.00 C ATOM 287 CE LYS A 21 -6.863 5.284 -0.789 1.00 0.00 C ATOM 288 NZ LYS A 21 -8.206 4.977 -0.240 1.00 0.00 N ATOM 0 H LYS A 21 -2.088 7.179 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.665 9.473 -0.296 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.597 8.303 0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.934 8.989 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.856 6.805 -1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.252 6.057 -0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.359 6.613 0.819 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.962 7.421 -0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.915 5.316 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.172 4.483 -0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.536 4.067 -0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.153 4.921 0.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.872 5.728 -0.512 1.00 0.00 H new ATOM 302 N GLN A 22 -2.711 6.779 1.321 1.00 0.00 N ATOM 303 CA GLN A 22 -2.020 5.837 2.191 1.00 0.00 C ATOM 304 C GLN A 22 -1.875 4.466 1.519 1.00 0.00 C ATOM 305 O GLN A 22 -0.781 4.087 1.111 1.00 0.00 O ATOM 306 CB GLN A 22 -2.717 5.732 3.554 1.00 0.00 C ATOM 307 CG GLN A 22 -4.235 5.817 3.500 1.00 0.00 C ATOM 308 CD GLN A 22 -4.856 5.882 4.879 1.00 0.00 C ATOM 309 OE1 GLN A 22 -5.042 6.963 5.437 1.00 0.00 O ATOM 310 NE2 GLN A 22 -5.174 4.733 5.440 1.00 0.00 N ATOM 0 H GLN A 22 -3.727 6.770 1.411 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.014 6.218 2.368 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -2.436 4.787 4.019 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.345 6.528 4.199 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.527 6.699 2.930 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.627 4.950 2.968 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.003 3.859 4.943 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.591 4.718 6.371 1.00 0.00 H new ATOM 319 N CYS A 23 -2.974 3.734 1.372 1.00 0.00 N ATOM 320 CA CYS A 23 -2.922 2.420 0.746 1.00 0.00 C ATOM 321 C CYS A 23 -4.226 2.133 -0.001 1.00 0.00 C ATOM 322 O CYS A 23 -5.218 2.837 0.188 1.00 0.00 O ATOM 323 CB CYS A 23 -2.632 1.345 1.794 1.00 0.00 C ATOM 324 SG CYS A 23 -1.274 0.223 1.320 1.00 0.00 S ATOM 0 H CYS A 23 -3.903 4.026 1.675 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.111 2.407 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.383 1.827 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.536 0.759 1.963 1.00 0.00 H new ATOM 329 N ILE A 24 -4.218 1.104 -0.854 1.00 0.00 N ATOM 330 CA ILE A 24 -5.311 0.897 -1.819 1.00 0.00 C ATOM 331 C ILE A 24 -6.450 0.007 -1.319 1.00 0.00 C ATOM 332 O ILE A 24 -7.439 -0.187 -2.028 1.00 0.00 O ATOM 333 CB ILE A 24 -4.815 0.334 -3.171 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.601 -0.599 -3.018 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.524 1.457 -4.150 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.959 -1.991 -2.561 1.00 0.00 C ATOM 0 H ILE A 24 -3.476 0.406 -0.899 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.709 1.903 -1.954 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.624 -0.276 -3.574 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.080 -0.663 -3.974 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.904 -0.160 -2.304 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.177 1.036 -5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.433 2.034 -4.323 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.754 2.109 -3.738 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.053 -2.590 -2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.452 -1.940 -1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.631 -2.450 -3.286 1.00 0.00 H new ATOM 348 N LYS A 25 -6.300 -0.537 -0.114 1.00 0.00 N ATOM 349 CA LYS A 25 -7.334 -1.361 0.518 1.00 0.00 C ATOM 350 C LYS A 25 -7.837 -2.503 -0.376 1.00 0.00 C ATOM 351 O LYS A 25 -8.998 -2.899 -0.281 1.00 0.00 O ATOM 352 CB LYS A 25 -8.514 -0.492 0.928 1.00 0.00 C ATOM 353 CG LYS A 25 -8.178 0.589 1.944 1.00 0.00 C ATOM 354 CD LYS A 25 -7.719 0.012 3.279 1.00 0.00 C ATOM 355 CE LYS A 25 -8.874 -0.516 4.131 1.00 0.00 C ATOM 356 NZ LYS A 25 -9.414 -1.818 3.649 1.00 0.00 N ATOM 0 H LYS A 25 -5.460 -0.421 0.453 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.868 -1.818 1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.928 -0.020 0.037 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.294 -1.132 1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.395 1.231 1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.054 1.217 2.105 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.011 -0.796 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.186 0.782 3.837 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.534 -0.630 5.160 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.677 0.221 4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.598 -2.440 4.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.301 -1.655 3.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.721 -2.269 3.018 1.00 0.00 H new ATOM 370 N LYS A 26 -6.976 -3.044 -1.227 1.00 0.00 N ATOM 371 CA LYS A 26 -7.374 -4.152 -2.087 1.00 0.00 C ATOM 372 C LYS A 26 -6.647 -5.420 -1.673 1.00 0.00 C ATOM 373 O LYS A 26 -5.581 -5.744 -2.200 1.00 0.00 O ATOM 374 CB LYS A 26 -7.104 -3.833 -3.560 1.00 0.00 C ATOM 375 CG LYS A 26 -7.865 -2.618 -4.071 1.00 0.00 C ATOM 376 CD LYS A 26 -9.370 -2.810 -3.957 1.00 0.00 C ATOM 377 CE LYS A 26 -10.131 -1.583 -4.435 1.00 0.00 C ATOM 378 NZ LYS A 26 -9.876 -0.395 -3.576 1.00 0.00 N ATOM 0 H LYS A 26 -6.009 -2.739 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.447 -4.306 -1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.036 -3.666 -3.697 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.371 -4.699 -4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.566 -1.736 -3.504 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.599 -2.433 -5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.672 -3.677 -4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.633 -3.020 -2.920 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.843 -1.356 -5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.199 -1.800 -4.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.764 -0.096 -3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.180 -0.639 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.506 0.382 -4.160 1.00 0.00 H new ATOM 392 N GLU A 27 -7.220 -6.114 -0.703 1.00 0.00 N ATOM 393 CA GLU A 27 -6.611 -7.311 -0.151 1.00 0.00 C ATOM 394 C GLU A 27 -7.133 -8.549 -0.871 1.00 0.00 C ATOM 395 O GLU A 27 -8.216 -9.048 -0.497 1.00 0.00 O ATOM 396 CB GLU A 27 -6.909 -7.398 1.346 1.00 0.00 C ATOM 397 CG GLU A 27 -6.179 -8.517 2.062 1.00 0.00 C ATOM 398 CD GLU A 27 -6.630 -8.665 3.496 1.00 0.00 C ATOM 399 OE1 GLU A 27 -6.240 -7.827 4.338 1.00 0.00 O ATOM 400 OE2 GLU A 27 -7.396 -9.608 3.788 1.00 0.00 O ATOM 401 OXT GLU A 27 -6.466 -9.007 -1.820 1.00 0.00 O ATOM 0 H GLU A 27 -8.114 -5.865 -0.279 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.532 -7.261 -0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.644 -6.450 1.813 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.982 -7.533 1.484 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.345 -9.455 1.532 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.107 -8.323 2.038 1.00 0.00 H new