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 X(o=0,f=0.12) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -157:sc= 1.25 USER MOD Single : A 14 TYR OH : rot 50:sc= -1.86! USER MOD Single : A 17 SER OG : rot -20:sc= -1.11 USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 1.13 (180deg=0.944) USER MOD Single : A 22 GLN : amide:sc= 0.108 K(o=0.11,f=-10!) USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.053 (180deg=-0.455) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 5 8.041 0.891 -0.569 1.00 0.00 N ATOM 65 CA CYS A 5 7.304 1.539 0.508 1.00 0.00 C ATOM 66 C CYS A 5 7.976 1.333 1.856 1.00 0.00 C ATOM 67 O CYS A 5 8.222 0.199 2.281 1.00 0.00 O ATOM 68 CB CYS A 5 5.870 1.022 0.562 1.00 0.00 C ATOM 69 SG CYS A 5 4.946 1.529 2.052 1.00 0.00 S ATOM 0 HA CYS A 5 7.295 2.608 0.295 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.336 1.374 -0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.886 -0.067 0.511 1.00 0.00 H new ATOM 74 N ASN A 6 8.259 2.439 2.522 1.00 0.00 N ATOM 75 CA ASN A 6 8.850 2.421 3.851 1.00 0.00 C ATOM 76 C ASN A 6 8.506 3.719 4.574 1.00 0.00 C ATOM 77 O ASN A 6 9.368 4.563 4.826 1.00 0.00 O ATOM 78 CB ASN A 6 10.370 2.237 3.771 1.00 0.00 C ATOM 79 CG ASN A 6 10.992 1.927 5.122 1.00 0.00 C ATOM 80 OD1 ASN A 6 11.365 2.828 5.873 1.00 0.00 O ATOM 81 ND2 ASN A 6 11.124 0.647 5.435 1.00 0.00 N ATOM 0 H ASN A 6 8.086 3.376 2.157 1.00 0.00 H new ATOM 0 HA ASN A 6 8.442 1.578 4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.599 1.429 3.076 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.821 3.143 3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.547 0.380 6.324 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.803 -0.072 4.787 1.00 0.00 H new ATOM 88 N GLY A 7 7.229 3.887 4.867 1.00 0.00 N ATOM 89 CA GLY A 7 6.765 5.074 5.551 1.00 0.00 C ATOM 90 C GLY A 7 5.414 4.850 6.188 1.00 0.00 C ATOM 91 O GLY A 7 5.325 4.530 7.373 1.00 0.00 O ATOM 0 H GLY A 7 6.497 3.214 4.641 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.487 5.361 6.316 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.703 5.902 4.845 1.00 0.00 H new ATOM 95 N VAL A 8 4.363 5.000 5.399 1.00 0.00 N ATOM 96 CA VAL A 8 3.016 4.720 5.869 1.00 0.00 C ATOM 97 C VAL A 8 2.809 3.214 5.987 1.00 0.00 C ATOM 98 O VAL A 8 2.952 2.478 5.010 1.00 0.00 O ATOM 99 CB VAL A 8 1.942 5.311 4.929 1.00 0.00 C ATOM 100 CG1 VAL A 8 0.546 5.012 5.452 1.00 0.00 C ATOM 101 CG2 VAL A 8 2.136 6.811 4.764 1.00 0.00 C ATOM 0 H VAL A 8 4.416 5.314 4.430 1.00 0.00 H new ATOM 0 HA VAL A 8 2.907 5.192 6.846 1.00 0.00 H new ATOM 0 HB VAL A 8 2.052 4.840 3.952 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.195 5.437 4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.404 3.933 5.514 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.427 5.451 6.442 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.369 7.206 4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.058 7.297 5.736 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.121 7.006 4.339 1.00 0.00 H new ATOM 111 N THR A 9 2.498 2.760 7.187 1.00 0.00 N ATOM 112 CA THR A 9 2.271 1.350 7.428 1.00 0.00 C ATOM 113 C THR A 9 0.870 0.954 6.977 1.00 0.00 C ATOM 114 O THR A 9 -0.127 1.346 7.587 1.00 0.00 O ATOM 115 CB THR A 9 2.448 1.014 8.920 1.00 0.00 C ATOM 116 OG1 THR A 9 3.678 1.572 9.401 1.00 0.00 O ATOM 117 CG2 THR A 9 2.453 -0.493 9.141 1.00 0.00 C ATOM 0 H THR A 9 2.397 3.351 8.012 1.00 0.00 H new ATOM 0 HA THR A 9 3.006 0.787 6.853 1.00 0.00 H new ATOM 0 HB THR A 9 1.610 1.443 9.469 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.785 1.357 10.351 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.579 -0.705 10.203 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.508 -0.914 8.797 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.275 -0.940 8.582 1.00 0.00 H new ATOM 125 N CYS A 10 0.800 0.196 5.894 1.00 0.00 N ATOM 126 CA CYS A 10 -0.475 -0.258 5.366 1.00 0.00 C ATOM 127 C CYS A 10 -0.996 -1.458 6.151 1.00 0.00 C ATOM 128 O CYS A 10 -0.216 -2.334 6.536 1.00 0.00 O ATOM 129 CB CYS A 10 -0.350 -0.615 3.883 1.00 0.00 C ATOM 130 SG CYS A 10 -0.343 0.821 2.756 1.00 0.00 S ATOM 0 H CYS A 10 1.613 -0.118 5.364 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.189 0.559 5.471 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.569 -1.181 3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.176 -1.271 3.610 1.00 0.00 H new ATOM 135 N PRO A 11 -2.311 -1.501 6.419 1.00 0.00 N ATOM 136 CA PRO A 11 -2.938 -2.599 7.166 1.00 0.00 C ATOM 137 C PRO A 11 -2.665 -3.964 6.535 1.00 0.00 C ATOM 138 O PRO A 11 -1.918 -4.776 7.087 1.00 0.00 O ATOM 139 CB PRO A 11 -4.438 -2.269 7.113 1.00 0.00 C ATOM 140 CG PRO A 11 -4.578 -1.252 6.030 1.00 0.00 C ATOM 141 CD PRO A 11 -3.294 -0.481 6.025 1.00 0.00 C ATOM 0 HA PRO A 11 -2.545 -2.672 8.180 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.029 -3.159 6.896 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.789 -1.878 8.068 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.751 -1.729 5.065 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.428 -0.595 6.218 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.075 -0.064 5.042 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.318 0.353 6.727 1.00 0.00 H new ATOM 149 N SER A 12 -3.255 -4.201 5.372 1.00 0.00 N ATOM 150 CA SER A 12 -3.086 -5.463 4.669 1.00 0.00 C ATOM 151 C SER A 12 -1.776 -5.461 3.889 1.00 0.00 C ATOM 152 O SER A 12 -1.168 -4.407 3.677 1.00 0.00 O ATOM 153 CB SER A 12 -4.265 -5.683 3.723 1.00 0.00 C ATOM 154 OG SER A 12 -5.486 -5.332 4.351 1.00 0.00 O ATOM 0 H SER A 12 -3.858 -3.531 4.894 1.00 0.00 H new ATOM 0 HA SER A 12 -3.054 -6.276 5.395 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.130 -5.086 2.821 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.298 -6.727 3.412 1.00 0.00 H new ATOM 0 HG SER A 12 -6.227 -5.796 3.908 1.00 0.00 H new ATOM 160 N GLY A 13 -1.359 -6.637 3.442 1.00 0.00 N ATOM 161 CA GLY A 13 -0.077 -6.773 2.784 1.00 0.00 C ATOM 162 C GLY A 13 -0.160 -6.579 1.284 1.00 0.00 C ATOM 163 O GLY A 13 0.416 -7.355 0.520 1.00 0.00 O ATOM 0 H GLY A 13 -1.890 -7.504 3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.619 -6.045 3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.331 -7.761 2.995 1.00 0.00 H new ATOM 167 N TYR A 14 -0.875 -5.548 0.858 1.00 0.00 N ATOM 168 CA TYR A 14 -0.985 -5.240 -0.561 1.00 0.00 C ATOM 169 C TYR A 14 0.134 -4.308 -1.015 1.00 0.00 C ATOM 170 O TYR A 14 1.281 -4.734 -1.169 1.00 0.00 O ATOM 171 CB TYR A 14 -2.367 -4.674 -0.916 1.00 0.00 C ATOM 172 CG TYR A 14 -3.054 -3.848 0.160 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.392 -2.832 0.837 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.392 -4.068 0.467 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.041 -2.067 1.781 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.045 -3.294 1.408 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.363 -2.301 2.062 1.00 0.00 C ATOM 178 OH TYR A 14 -5.011 -1.524 2.988 1.00 0.00 O ATOM 0 H TYR A 14 -1.386 -4.913 1.471 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.874 -6.178 -1.105 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.265 -4.056 -1.808 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.020 -5.506 -1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.352 -2.639 0.620 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.930 -4.857 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.509 -1.283 2.300 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.088 -3.471 1.627 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.854 -0.578 2.788 1.00 0.00 H new ATOM 188 N ARG A 15 -0.187 -3.046 -1.219 1.00 0.00 N ATOM 189 CA ARG A 15 0.805 -2.070 -1.628 1.00 0.00 C ATOM 190 C ARG A 15 0.464 -0.699 -1.071 1.00 0.00 C ATOM 191 O ARG A 15 -0.696 -0.412 -0.759 1.00 0.00 O ATOM 192 CB ARG A 15 0.902 -2.008 -3.156 1.00 0.00 C ATOM 193 CG ARG A 15 -0.446 -1.923 -3.842 1.00 0.00 C ATOM 194 CD ARG A 15 -0.319 -1.489 -5.289 1.00 0.00 C ATOM 195 NE ARG A 15 0.208 -0.130 -5.398 1.00 0.00 N ATOM 196 CZ ARG A 15 -0.310 0.819 -6.180 1.00 0.00 C ATOM 197 NH1 ARG A 15 -1.401 0.579 -6.901 1.00 0.00 N ATOM 198 NH2 ARG A 15 0.263 2.014 -6.230 1.00 0.00 N ATOM 0 H ARG A 15 -1.129 -2.671 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 15 1.771 -2.379 -1.230 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.501 -1.143 -3.440 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.429 -2.892 -3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.938 -2.895 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.082 -1.218 -3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.337 -2.178 -5.820 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.295 -1.542 -5.772 1.00 0.00 H new ATOM 0 HE ARG A 15 1.027 0.109 -4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.849 -0.336 -6.859 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.790 1.310 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.096 2.204 -5.672 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.129 2.743 -6.826 1.00 0.00 H new ATOM 212 N CYS A 16 1.473 0.140 -0.943 1.00 0.00 N ATOM 213 CA CYS A 16 1.287 1.488 -0.443 1.00 0.00 C ATOM 214 C CYS A 16 0.988 2.425 -1.595 1.00 0.00 C ATOM 215 O CYS A 16 1.868 2.733 -2.397 1.00 0.00 O ATOM 216 CB CYS A 16 2.533 1.971 0.294 1.00 0.00 C ATOM 217 SG CYS A 16 3.051 0.914 1.679 1.00 0.00 S ATOM 0 H CYS A 16 2.438 -0.091 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 16 0.449 1.482 0.255 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.355 2.043 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.349 2.977 0.671 1.00 0.00 H new ATOM 222 N SER A 17 -0.248 2.877 -1.678 1.00 0.00 N ATOM 223 CA SER A 17 -0.659 3.780 -2.735 1.00 0.00 C ATOM 224 C SER A 17 -0.281 5.208 -2.363 1.00 0.00 C ATOM 225 O SER A 17 -1.116 6.100 -2.400 1.00 0.00 O ATOM 226 CB SER A 17 -2.166 3.669 -2.961 1.00 0.00 C ATOM 227 OG SER A 17 -2.539 4.195 -4.225 1.00 0.00 O ATOM 0 H SER A 17 -0.989 2.632 -1.022 1.00 0.00 H new ATOM 0 HA SER A 17 -0.150 3.509 -3.660 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.469 2.624 -2.896 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.694 4.204 -2.172 1.00 0.00 H new ATOM 0 HG SER A 17 -1.836 4.796 -4.550 1.00 0.00 H new ATOM 233 N ILE A 18 0.993 5.414 -2.020 1.00 0.00 N ATOM 234 CA ILE A 18 1.479 6.710 -1.548 1.00 0.00 C ATOM 235 C ILE A 18 1.375 7.757 -2.653 1.00 0.00 C ATOM 236 O ILE A 18 1.428 8.962 -2.402 1.00 0.00 O ATOM 237 CB ILE A 18 2.947 6.621 -1.058 1.00 0.00 C ATOM 238 CG1 ILE A 18 3.120 5.452 -0.085 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.379 7.921 -0.390 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.290 5.577 1.177 1.00 0.00 C ATOM 0 H ILE A 18 1.712 4.691 -2.062 1.00 0.00 H new ATOM 0 HA ILE A 18 0.851 7.006 -0.708 1.00 0.00 H new ATOM 0 HB ILE A 18 3.580 6.452 -1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.853 4.526 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.172 5.373 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.413 7.832 -0.055 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.298 8.741 -1.103 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.736 8.121 0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.466 4.712 1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.573 6.485 1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.233 5.624 0.914 1.00 0.00 H new ATOM 252 N VAL A 19 1.204 7.288 -3.878 1.00 0.00 N ATOM 253 CA VAL A 19 1.064 8.176 -5.019 1.00 0.00 C ATOM 254 C VAL A 19 -0.348 8.758 -5.075 1.00 0.00 C ATOM 255 O VAL A 19 -0.548 9.920 -5.431 1.00 0.00 O ATOM 256 CB VAL A 19 1.376 7.438 -6.336 1.00 0.00 C ATOM 257 CG1 VAL A 19 2.805 6.929 -6.321 1.00 0.00 C ATOM 258 CG2 VAL A 19 0.409 6.287 -6.577 1.00 0.00 C ATOM 0 H VAL A 19 1.159 6.295 -4.108 1.00 0.00 H new ATOM 0 HA VAL A 19 1.780 8.989 -4.898 1.00 0.00 H new ATOM 0 HB VAL A 19 1.255 8.148 -7.154 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.016 6.409 -7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.490 7.770 -6.211 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.938 6.242 -5.486 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.660 5.791 -7.514 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.482 5.572 -5.757 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.609 6.673 -6.632 1.00 0.00 H new ATOM 268 N ASP A 20 -1.315 7.933 -4.714 1.00 0.00 N ATOM 269 CA ASP A 20 -2.715 8.336 -4.672 1.00 0.00 C ATOM 270 C ASP A 20 -3.083 8.873 -3.288 1.00 0.00 C ATOM 271 O ASP A 20 -3.565 9.997 -3.149 1.00 0.00 O ATOM 272 CB ASP A 20 -3.602 7.144 -5.041 1.00 0.00 C ATOM 273 CG ASP A 20 -5.084 7.454 -4.938 1.00 0.00 C ATOM 274 OD1 ASP A 20 -5.563 8.354 -5.657 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.785 6.777 -4.160 1.00 0.00 O ATOM 0 H ASP A 20 -1.155 6.963 -4.441 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.875 9.137 -5.394 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.372 6.828 -6.059 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.365 6.305 -4.386 1.00 0.00 H new ATOM 280 N LYS A 21 -2.831 8.061 -2.272 1.00 0.00 N ATOM 281 CA LYS A 21 -3.096 8.422 -0.886 1.00 0.00 C ATOM 282 C LYS A 21 -2.185 7.614 0.043 1.00 0.00 C ATOM 283 O LYS A 21 -0.964 7.672 -0.087 1.00 0.00 O ATOM 284 CB LYS A 21 -4.578 8.210 -0.536 1.00 0.00 C ATOM 285 CG LYS A 21 -5.156 6.885 -1.013 1.00 0.00 C ATOM 286 CD LYS A 21 -6.539 6.651 -0.429 1.00 0.00 C ATOM 287 CE LYS A 21 -7.250 5.486 -1.100 1.00 0.00 C ATOM 288 NZ LYS A 21 -7.638 5.804 -2.499 1.00 0.00 N ATOM 0 H LYS A 21 -2.435 7.128 -2.386 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.879 9.481 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.696 8.275 0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.161 9.023 -0.969 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.212 6.880 -2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.493 6.070 -0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.453 6.456 0.640 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.138 7.555 -0.541 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.599 4.612 -1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.140 5.225 -0.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.263 5.058 -2.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.137 6.716 -2.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.785 5.861 -3.091 1.00 0.00 H new ATOM 302 N GLN A 22 -2.762 6.880 0.984 1.00 0.00 N ATOM 303 CA GLN A 22 -1.977 6.023 1.863 1.00 0.00 C ATOM 304 C GLN A 22 -1.869 4.611 1.293 1.00 0.00 C ATOM 305 O GLN A 22 -0.794 4.162 0.903 1.00 0.00 O ATOM 306 CB GLN A 22 -2.572 5.977 3.279 1.00 0.00 C ATOM 307 CG GLN A 22 -3.823 6.824 3.471 1.00 0.00 C ATOM 308 CD GLN A 22 -5.100 6.117 3.059 1.00 0.00 C ATOM 309 OE1 GLN A 22 -5.107 5.291 2.150 1.00 0.00 O ATOM 310 NE2 GLN A 22 -6.188 6.435 3.736 1.00 0.00 N ATOM 0 H GLN A 22 -3.767 6.860 1.159 1.00 0.00 H new ATOM 0 HA GLN A 22 -0.977 6.452 1.927 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -2.809 4.942 3.525 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.813 6.308 3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.899 7.114 4.519 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.723 7.743 2.893 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.139 7.127 4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.077 5.989 3.511 1.00 0.00 H new ATOM 319 N CYS A 23 -3.000 3.930 1.225 1.00 0.00 N ATOM 320 CA CYS A 23 -3.053 2.550 0.794 1.00 0.00 C ATOM 321 C CYS A 23 -4.237 2.368 -0.150 1.00 0.00 C ATOM 322 O CYS A 23 -5.198 3.131 -0.106 1.00 0.00 O ATOM 323 CB CYS A 23 -3.195 1.625 2.009 1.00 0.00 C ATOM 324 SG CYS A 23 -1.961 1.908 3.326 1.00 0.00 S ATOM 0 H CYS A 23 -3.909 4.323 1.469 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.131 2.294 0.272 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.192 1.750 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.118 0.591 1.673 1.00 0.00 H new ATOM 329 N ILE A 24 -4.154 1.362 -1.005 1.00 0.00 N ATOM 330 CA ILE A 24 -5.171 1.131 -2.034 1.00 0.00 C ATOM 331 C ILE A 24 -6.341 0.301 -1.516 1.00 0.00 C ATOM 332 O ILE A 24 -7.393 0.231 -2.152 1.00 0.00 O ATOM 333 CB ILE A 24 -4.581 0.422 -3.274 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.253 -0.260 -2.934 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.421 1.384 -4.440 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.402 -1.475 -2.059 1.00 0.00 C ATOM 0 H ILE A 24 -3.391 0.685 -1.012 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.532 2.120 -2.314 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.287 -0.350 -3.581 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.756 -0.549 -3.860 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.603 0.459 -2.435 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.004 0.853 -5.295 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.394 1.796 -4.708 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.750 2.194 -4.154 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.420 -1.904 -1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.870 -1.190 -1.117 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.025 -2.213 -2.564 1.00 0.00 H new ATOM 348 N LYS A 25 -6.136 -0.327 -0.359 1.00 0.00 N ATOM 349 CA LYS A 25 -7.116 -1.224 0.243 1.00 0.00 C ATOM 350 C LYS A 25 -7.589 -2.297 -0.735 1.00 0.00 C ATOM 351 O LYS A 25 -8.785 -2.543 -0.863 1.00 0.00 O ATOM 352 CB LYS A 25 -8.312 -0.453 0.794 1.00 0.00 C ATOM 353 CG LYS A 25 -8.140 0.034 2.228 1.00 0.00 C ATOM 354 CD LYS A 25 -7.133 1.165 2.341 1.00 0.00 C ATOM 355 CE LYS A 25 -7.674 2.466 1.762 1.00 0.00 C ATOM 356 NZ LYS A 25 -8.906 2.924 2.462 1.00 0.00 N ATOM 0 H LYS A 25 -5.281 -0.226 0.188 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.612 -1.723 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.502 0.407 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.195 -1.090 0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.103 0.370 2.612 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.819 -0.798 2.855 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.871 1.315 3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.217 0.889 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.909 3.239 1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.890 2.328 0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.048 3.939 2.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.726 2.393 2.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.806 2.760 3.484 1.00 0.00 H new ATOM 370 N LYS A 26 -6.650 -2.942 -1.420 1.00 0.00 N ATOM 371 CA LYS A 26 -6.992 -4.046 -2.313 1.00 0.00 C ATOM 372 C LYS A 26 -7.183 -5.331 -1.515 1.00 0.00 C ATOM 373 O LYS A 26 -6.447 -6.301 -1.686 1.00 0.00 O ATOM 374 CB LYS A 26 -5.912 -4.240 -3.380 1.00 0.00 C ATOM 375 CG LYS A 26 -5.813 -3.087 -4.366 1.00 0.00 C ATOM 376 CD LYS A 26 -7.112 -2.894 -5.131 1.00 0.00 C ATOM 377 CE LYS A 26 -7.014 -1.754 -6.130 1.00 0.00 C ATOM 378 NZ LYS A 26 -8.268 -1.596 -6.912 1.00 0.00 N ATOM 0 H LYS A 26 -5.655 -2.723 -1.376 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.928 -3.801 -2.816 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.948 -4.370 -2.889 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.117 -5.159 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.565 -2.170 -3.831 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.001 -3.276 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.366 -3.816 -5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.921 -2.693 -4.429 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.796 -0.826 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.182 -1.937 -6.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.162 -0.808 -7.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.463 -2.473 -7.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.058 -1.396 -6.265 1.00 0.00 H new ATOM 392 N GLU A 27 -8.171 -5.316 -0.637 1.00 0.00 N ATOM 393 CA GLU A 27 -8.465 -6.454 0.214 1.00 0.00 C ATOM 394 C GLU A 27 -9.390 -7.419 -0.516 1.00 0.00 C ATOM 395 O GLU A 27 -10.586 -7.091 -0.672 1.00 0.00 O ATOM 396 CB GLU A 27 -9.115 -5.983 1.516 1.00 0.00 C ATOM 397 CG GLU A 27 -9.259 -7.077 2.562 1.00 0.00 C ATOM 398 CD GLU A 27 -7.928 -7.513 3.139 1.00 0.00 C ATOM 399 OE1 GLU A 27 -7.286 -8.414 2.563 1.00 0.00 O ATOM 400 OE2 GLU A 27 -7.518 -6.959 4.176 1.00 0.00 O ATOM 401 OXT GLU A 27 -8.922 -8.498 -0.931 1.00 0.00 O ATOM 0 H GLU A 27 -8.789 -4.517 -0.495 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.535 -6.968 0.455 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.521 -5.170 1.934 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.101 -5.576 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -9.901 -6.721 3.368 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.756 -7.938 2.115 1.00 0.00 H new