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 Set 1.1: A 22 GLN : amide:sc= 0.989 K(o=1.4,f=-3.8) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 139:sc= 0.411 (180deg=-0.336) USER MOD Single : A 6 ASN : amide:sc= -0.372 K(o=-0.37,f=-3.3!) USER MOD Single : A 9 THR OG1 : rot -56:sc= 0.823 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 14:sc= -2.2! USER MOD Single : A 17 SER OG : rot 30:sc= -0.0438! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 169:sc= 0.981 (180deg=0.887) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 5 6.650 2.022 -0.690 1.00 0.00 N ATOM 65 CA CYS A 5 6.022 0.956 0.085 1.00 0.00 C ATOM 66 C CYS A 5 7.080 0.172 0.855 1.00 0.00 C ATOM 67 O CYS A 5 6.952 -1.033 1.082 1.00 0.00 O ATOM 68 CB CYS A 5 5.251 0.025 -0.845 1.00 0.00 C ATOM 69 SG CYS A 5 4.069 -1.090 -0.009 1.00 0.00 S ATOM 0 HA CYS A 5 5.328 1.399 0.799 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.707 0.629 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.965 -0.579 -1.404 1.00 0.00 H new ATOM 74 N ASN A 6 8.122 0.871 1.263 1.00 0.00 N ATOM 75 CA ASN A 6 9.243 0.244 1.967 1.00 0.00 C ATOM 76 C ASN A 6 9.029 0.306 3.474 1.00 0.00 C ATOM 77 O ASN A 6 9.983 0.268 4.252 1.00 0.00 O ATOM 78 CB ASN A 6 10.574 0.923 1.621 1.00 0.00 C ATOM 79 CG ASN A 6 10.890 0.939 0.135 1.00 0.00 C ATOM 80 OD1 ASN A 6 9.997 0.983 -0.711 1.00 0.00 O ATOM 81 ND2 ASN A 6 12.171 0.917 -0.191 1.00 0.00 N ATOM 0 H ASN A 6 8.223 1.876 1.122 1.00 0.00 H new ATOM 0 HA ASN A 6 9.286 -0.796 1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.554 1.949 1.989 1.00 0.00 H new ATOM 0 HB3 ASN A 6 11.379 0.411 2.148 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.448 0.937 -1.173 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.882 0.880 0.539 1.00 0.00 H new ATOM 88 N GLY A 7 7.776 0.410 3.879 1.00 0.00 N ATOM 89 CA GLY A 7 7.447 0.476 5.281 1.00 0.00 C ATOM 90 C GLY A 7 6.028 0.026 5.525 1.00 0.00 C ATOM 91 O GLY A 7 5.137 0.301 4.715 1.00 0.00 O ATOM 0 H GLY A 7 6.973 0.450 3.252 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.134 -0.151 5.849 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.576 1.497 5.641 1.00 0.00 H new ATOM 95 N VAL A 8 5.815 -0.683 6.617 1.00 0.00 N ATOM 96 CA VAL A 8 4.491 -1.183 6.951 1.00 0.00 C ATOM 97 C VAL A 8 3.646 -0.079 7.578 1.00 0.00 C ATOM 98 O VAL A 8 3.530 0.027 8.800 1.00 0.00 O ATOM 99 CB VAL A 8 4.559 -2.400 7.902 1.00 0.00 C ATOM 100 CG1 VAL A 8 3.169 -2.974 8.152 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.482 -3.468 7.333 1.00 0.00 C ATOM 0 H VAL A 8 6.541 -0.927 7.290 1.00 0.00 H new ATOM 0 HA VAL A 8 4.024 -1.510 6.022 1.00 0.00 H new ATOM 0 HB VAL A 8 4.963 -2.063 8.857 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.244 -3.829 8.824 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.536 -2.211 8.605 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.732 -3.293 7.206 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.519 -4.318 8.015 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.105 -3.796 6.364 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.484 -3.056 7.212 1.00 0.00 H new ATOM 111 N THR A 9 3.085 0.763 6.727 1.00 0.00 N ATOM 112 CA THR A 9 2.172 1.807 7.161 1.00 0.00 C ATOM 113 C THR A 9 0.789 1.534 6.586 1.00 0.00 C ATOM 114 O THR A 9 0.003 2.442 6.303 1.00 0.00 O ATOM 115 CB THR A 9 2.673 3.206 6.730 1.00 0.00 C ATOM 116 OG1 THR A 9 1.772 4.233 7.167 1.00 0.00 O ATOM 117 CG2 THR A 9 2.840 3.270 5.227 1.00 0.00 C ATOM 0 H THR A 9 3.248 0.743 5.720 1.00 0.00 H new ATOM 0 HA THR A 9 2.122 1.800 8.250 1.00 0.00 H new ATOM 0 HB THR A 9 3.641 3.374 7.201 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.873 4.046 6.826 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.193 4.261 4.942 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.566 2.521 4.909 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.882 3.074 4.746 1.00 0.00 H new ATOM 125 N CYS A 10 0.512 0.258 6.429 1.00 0.00 N ATOM 126 CA CYS A 10 -0.726 -0.200 5.828 1.00 0.00 C ATOM 127 C CYS A 10 -1.249 -1.433 6.555 1.00 0.00 C ATOM 128 O CYS A 10 -0.479 -2.311 6.952 1.00 0.00 O ATOM 129 CB CYS A 10 -0.502 -0.511 4.345 1.00 0.00 C ATOM 130 SG CYS A 10 -0.192 0.966 3.324 1.00 0.00 S ATOM 0 H CYS A 10 1.139 -0.494 6.714 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.471 0.591 5.915 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.344 -1.192 4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.376 -1.033 3.956 1.00 0.00 H new ATOM 135 N PRO A 11 -2.580 -1.488 6.744 1.00 0.00 N ATOM 136 CA PRO A 11 -3.274 -2.592 7.431 1.00 0.00 C ATOM 137 C PRO A 11 -2.997 -3.951 6.799 1.00 0.00 C ATOM 138 O PRO A 11 -3.103 -4.989 7.454 1.00 0.00 O ATOM 139 CB PRO A 11 -4.760 -2.241 7.269 1.00 0.00 C ATOM 140 CG PRO A 11 -4.799 -1.223 6.180 1.00 0.00 C ATOM 141 CD PRO A 11 -3.529 -0.452 6.312 1.00 0.00 C ATOM 0 HA PRO A 11 -2.943 -2.682 8.466 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.347 -3.121 7.008 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.175 -1.844 8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.871 -1.697 5.201 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.667 -0.571 6.282 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.231 0.006 5.369 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.615 0.352 7.043 1.00 0.00 H new ATOM 149 N SER A 12 -2.661 -3.934 5.522 1.00 0.00 N ATOM 150 CA SER A 12 -2.339 -5.143 4.794 1.00 0.00 C ATOM 151 C SER A 12 -1.155 -4.880 3.877 1.00 0.00 C ATOM 152 O SER A 12 -0.912 -3.737 3.486 1.00 0.00 O ATOM 153 CB SER A 12 -3.550 -5.604 3.982 1.00 0.00 C ATOM 154 OG SER A 12 -4.676 -5.789 4.821 1.00 0.00 O ATOM 0 H SER A 12 -2.604 -3.083 4.963 1.00 0.00 H new ATOM 0 HA SER A 12 -2.076 -5.932 5.499 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.781 -4.866 3.213 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.316 -6.537 3.469 1.00 0.00 H new ATOM 0 HG SER A 12 -5.440 -6.082 4.283 1.00 0.00 H new ATOM 160 N GLY A 13 -0.430 -5.929 3.532 1.00 0.00 N ATOM 161 CA GLY A 13 0.743 -5.776 2.699 1.00 0.00 C ATOM 162 C GLY A 13 0.411 -5.822 1.224 1.00 0.00 C ATOM 163 O GLY A 13 1.087 -6.501 0.452 1.00 0.00 O ATOM 0 H GLY A 13 -0.633 -6.888 3.814 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.229 -4.828 2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.457 -6.565 2.933 1.00 0.00 H new ATOM 167 N TYR A 14 -0.639 -5.110 0.836 1.00 0.00 N ATOM 168 CA TYR A 14 -1.024 -5.027 -0.565 1.00 0.00 C ATOM 169 C TYR A 14 -0.163 -4.021 -1.314 1.00 0.00 C ATOM 170 O TYR A 14 0.943 -4.349 -1.741 1.00 0.00 O ATOM 171 CB TYR A 14 -2.524 -4.734 -0.745 1.00 0.00 C ATOM 172 CG TYR A 14 -3.185 -3.865 0.313 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.529 -2.799 0.920 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.496 -4.115 0.687 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.167 -2.021 1.867 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.133 -3.338 1.628 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.463 -2.295 2.213 1.00 0.00 C ATOM 178 OH TYR A 14 -5.093 -1.517 3.146 1.00 0.00 O ATOM 0 H TYR A 14 -1.238 -4.583 1.471 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.846 -6.010 -1.002 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.662 -4.254 -1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.054 -5.686 -0.782 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.508 -2.577 0.648 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.029 -4.936 0.231 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.645 -1.199 2.333 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.156 -3.549 1.904 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.574 -0.699 3.295 1.00 0.00 H new ATOM 188 N ARG A 15 -0.646 -2.804 -1.470 1.00 0.00 N ATOM 189 CA ARG A 15 0.128 -1.785 -2.152 1.00 0.00 C ATOM 190 C ARG A 15 0.034 -0.465 -1.436 1.00 0.00 C ATOM 191 O ARG A 15 -1.056 0.011 -1.116 1.00 0.00 O ATOM 192 CB ARG A 15 -0.327 -1.613 -3.589 1.00 0.00 C ATOM 193 CG ARG A 15 0.023 -2.791 -4.468 1.00 0.00 C ATOM 194 CD ARG A 15 -0.566 -2.641 -5.854 1.00 0.00 C ATOM 195 NE ARG A 15 -2.023 -2.588 -5.811 1.00 0.00 N ATOM 196 CZ ARG A 15 -2.775 -1.939 -6.697 1.00 0.00 C ATOM 197 NH1 ARG A 15 -2.211 -1.275 -7.699 1.00 0.00 N ATOM 198 NH2 ARG A 15 -4.096 -1.964 -6.583 1.00 0.00 N ATOM 0 H ARG A 15 -1.561 -2.498 -1.138 1.00 0.00 H new ATOM 0 HA ARG A 15 1.166 -2.118 -2.151 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.406 -1.463 -3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.127 -0.712 -4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.107 -2.884 -4.540 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.346 -3.710 -4.012 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.181 -1.733 -6.318 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.249 -3.477 -6.478 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.496 -3.080 -5.053 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.195 -1.260 -7.793 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.793 -0.780 -8.374 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.532 -2.479 -5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.676 -1.468 -7.260 1.00 0.00 H new ATOM 212 N CYS A 16 1.181 0.125 -1.209 1.00 0.00 N ATOM 213 CA CYS A 16 1.256 1.404 -0.544 1.00 0.00 C ATOM 214 C CYS A 16 1.106 2.500 -1.581 1.00 0.00 C ATOM 215 O CYS A 16 2.093 3.022 -2.103 1.00 0.00 O ATOM 216 CB CYS A 16 2.582 1.551 0.199 1.00 0.00 C ATOM 217 SG CYS A 16 3.024 0.122 1.244 1.00 0.00 S ATOM 0 H CYS A 16 2.085 -0.264 -1.478 1.00 0.00 H new ATOM 0 HA CYS A 16 0.455 1.479 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.377 1.712 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.537 2.443 0.824 1.00 0.00 H new ATOM 222 N SER A 17 -0.134 2.831 -1.894 1.00 0.00 N ATOM 223 CA SER A 17 -0.431 3.815 -2.918 1.00 0.00 C ATOM 224 C SER A 17 -0.248 5.231 -2.376 1.00 0.00 C ATOM 225 O SER A 17 -1.070 6.108 -2.620 1.00 0.00 O ATOM 226 CB SER A 17 -1.855 3.609 -3.427 1.00 0.00 C ATOM 227 OG SER A 17 -2.777 3.559 -2.351 1.00 0.00 O ATOM 0 H SER A 17 -0.958 2.428 -1.448 1.00 0.00 H new ATOM 0 HA SER A 17 0.264 3.685 -3.748 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.124 4.420 -4.104 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.910 2.684 -4.001 1.00 0.00 H new ATOM 0 HG SER A 17 -2.443 4.104 -1.608 1.00 0.00 H new ATOM 233 N ILE A 18 0.853 5.441 -1.655 1.00 0.00 N ATOM 234 CA ILE A 18 1.150 6.722 -1.018 1.00 0.00 C ATOM 235 C ILE A 18 1.352 7.805 -2.074 1.00 0.00 C ATOM 236 O ILE A 18 1.261 9.004 -1.799 1.00 0.00 O ATOM 237 CB ILE A 18 2.417 6.612 -0.132 1.00 0.00 C ATOM 238 CG1 ILE A 18 2.286 5.438 0.849 1.00 0.00 C ATOM 239 CG2 ILE A 18 2.671 7.908 0.627 1.00 0.00 C ATOM 240 CD1 ILE A 18 1.102 5.546 1.788 1.00 0.00 C ATOM 0 H ILE A 18 1.564 4.727 -1.497 1.00 0.00 H new ATOM 0 HA ILE A 18 0.303 6.992 -0.387 1.00 0.00 H new ATOM 0 HB ILE A 18 3.269 6.430 -0.787 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.202 4.511 0.281 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.199 5.368 1.440 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.566 7.801 1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.812 8.723 -0.082 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.817 8.128 1.267 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.081 4.679 2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.192 6.454 2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.180 5.583 1.208 1.00 0.00 H new ATOM 252 N VAL A 19 1.603 7.364 -3.294 1.00 0.00 N ATOM 253 CA VAL A 19 1.777 8.269 -4.416 1.00 0.00 C ATOM 254 C VAL A 19 0.425 8.768 -4.911 1.00 0.00 C ATOM 255 O VAL A 19 0.291 9.905 -5.357 1.00 0.00 O ATOM 256 CB VAL A 19 2.531 7.587 -5.576 1.00 0.00 C ATOM 257 CG1 VAL A 19 3.963 7.288 -5.170 1.00 0.00 C ATOM 258 CG2 VAL A 19 1.831 6.309 -6.021 1.00 0.00 C ATOM 0 H VAL A 19 1.691 6.377 -3.534 1.00 0.00 H new ATOM 0 HA VAL A 19 2.371 9.114 -4.068 1.00 0.00 H new ATOM 0 HB VAL A 19 2.537 8.276 -6.420 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.483 6.807 -5.998 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.470 8.218 -4.914 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.965 6.624 -4.306 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.389 5.855 -6.840 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.781 5.612 -5.185 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.822 6.545 -6.357 1.00 0.00 H new ATOM 268 N ASP A 20 -0.571 7.905 -4.809 1.00 0.00 N ATOM 269 CA ASP A 20 -1.928 8.231 -5.230 1.00 0.00 C ATOM 270 C ASP A 20 -2.697 8.886 -4.087 1.00 0.00 C ATOM 271 O ASP A 20 -3.265 9.970 -4.237 1.00 0.00 O ATOM 272 CB ASP A 20 -2.662 6.960 -5.665 1.00 0.00 C ATOM 273 CG ASP A 20 -3.891 7.254 -6.500 1.00 0.00 C ATOM 274 OD1 ASP A 20 -3.755 7.462 -7.722 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.007 7.279 -5.935 1.00 0.00 O ATOM 0 H ASP A 20 -0.466 6.962 -4.434 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.869 8.925 -6.068 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.981 6.329 -6.237 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.955 6.393 -4.781 1.00 0.00 H new ATOM 280 N LYS A 21 -2.697 8.212 -2.947 1.00 0.00 N ATOM 281 CA LYS A 21 -3.439 8.642 -1.771 1.00 0.00 C ATOM 282 C LYS A 21 -2.870 7.947 -0.530 1.00 0.00 C ATOM 283 O LYS A 21 -1.665 7.998 -0.286 1.00 0.00 O ATOM 284 CB LYS A 21 -4.928 8.314 -1.953 1.00 0.00 C ATOM 285 CG LYS A 21 -5.180 6.903 -2.467 1.00 0.00 C ATOM 286 CD LYS A 21 -6.659 6.575 -2.500 1.00 0.00 C ATOM 287 CE LYS A 21 -6.912 5.229 -3.157 1.00 0.00 C ATOM 288 NZ LYS A 21 -8.325 4.798 -2.999 1.00 0.00 N ATOM 0 H LYS A 21 -2.178 7.344 -2.811 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.340 9.720 -1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.439 8.441 -0.999 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.367 9.029 -2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.762 6.800 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.662 6.186 -1.830 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.054 6.566 -1.484 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.194 7.354 -3.044 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.666 5.290 -4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.252 4.480 -2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.460 3.876 -3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.552 4.716 -1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.953 5.500 -3.439 1.00 0.00 H new ATOM 302 N GLN A 22 -3.732 7.304 0.252 1.00 0.00 N ATOM 303 CA GLN A 22 -3.293 6.472 1.360 1.00 0.00 C ATOM 304 C GLN A 22 -2.927 5.086 0.821 1.00 0.00 C ATOM 305 O GLN A 22 -2.254 4.980 -0.197 1.00 0.00 O ATOM 306 CB GLN A 22 -4.399 6.387 2.423 1.00 0.00 C ATOM 307 CG GLN A 22 -5.732 5.877 1.888 1.00 0.00 C ATOM 308 CD GLN A 22 -6.797 5.795 2.962 1.00 0.00 C ATOM 309 OE1 GLN A 22 -6.916 4.788 3.656 1.00 0.00 O ATOM 310 NE2 GLN A 22 -7.583 6.846 3.099 1.00 0.00 N ATOM 0 H GLN A 22 -4.744 7.346 0.135 1.00 0.00 H new ATOM 0 HA GLN A 22 -2.414 6.908 1.834 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.067 5.731 3.227 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.548 7.375 2.858 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.075 6.536 1.090 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.589 4.890 1.447 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.451 7.663 2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.323 6.842 3.801 1.00 0.00 H new ATOM 319 N CYS A 23 -3.363 4.032 1.483 1.00 0.00 N ATOM 320 CA CYS A 23 -3.182 2.693 0.943 1.00 0.00 C ATOM 321 C CYS A 23 -4.438 2.295 0.171 1.00 0.00 C ATOM 322 O CYS A 23 -5.521 2.810 0.439 1.00 0.00 O ATOM 323 CB CYS A 23 -2.872 1.685 2.053 1.00 0.00 C ATOM 324 SG CYS A 23 -1.391 0.679 1.715 1.00 0.00 S ATOM 0 H CYS A 23 -3.839 4.072 2.384 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.328 2.692 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.733 2.220 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.729 1.025 2.186 1.00 0.00 H new ATOM 329 N ILE A 24 -4.291 1.389 -0.791 1.00 0.00 N ATOM 330 CA ILE A 24 -5.363 1.112 -1.748 1.00 0.00 C ATOM 331 C ILE A 24 -6.459 0.198 -1.208 1.00 0.00 C ATOM 332 O ILE A 24 -7.492 0.055 -1.861 1.00 0.00 O ATOM 333 CB ILE A 24 -4.834 0.507 -3.070 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.601 -0.391 -2.871 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.548 1.598 -4.086 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.915 -1.711 -2.215 1.00 0.00 C ATOM 0 H ILE A 24 -3.446 0.835 -0.930 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.799 2.093 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.626 -0.136 -3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.138 -0.577 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.868 0.141 -2.264 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.177 1.149 -5.007 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.464 2.150 -4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.797 2.279 -3.687 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.998 -2.291 -2.107 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.350 -1.534 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.624 -2.264 -2.831 1.00 0.00 H new ATOM 348 N LYS A 25 -6.249 -0.400 -0.036 1.00 0.00 N ATOM 349 CA LYS A 25 -7.248 -1.279 0.586 1.00 0.00 C ATOM 350 C LYS A 25 -7.879 -2.236 -0.424 1.00 0.00 C ATOM 351 O LYS A 25 -9.090 -2.197 -0.658 1.00 0.00 O ATOM 352 CB LYS A 25 -8.346 -0.464 1.272 1.00 0.00 C ATOM 353 CG LYS A 25 -7.997 0.038 2.665 1.00 0.00 C ATOM 354 CD LYS A 25 -6.872 1.057 2.642 1.00 0.00 C ATOM 355 CE LYS A 25 -6.592 1.601 4.031 1.00 0.00 C ATOM 356 NZ LYS A 25 -7.763 2.326 4.589 1.00 0.00 N ATOM 0 H LYS A 25 -5.392 -0.293 0.507 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.719 -1.871 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.589 0.393 0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.245 -1.076 1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.881 0.485 3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.708 -0.806 3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.969 0.596 2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.135 1.877 1.974 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.324 0.780 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.734 2.273 3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.871 2.088 5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.617 3.351 4.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.622 2.047 4.073 1.00 0.00 H new ATOM 370 N LYS A 26 -7.058 -3.079 -1.038 1.00 0.00 N ATOM 371 CA LYS A 26 -7.554 -4.045 -2.012 1.00 0.00 C ATOM 372 C LYS A 26 -7.130 -5.464 -1.642 1.00 0.00 C ATOM 373 O LYS A 26 -6.557 -6.187 -2.459 1.00 0.00 O ATOM 374 CB LYS A 26 -7.052 -3.694 -3.417 1.00 0.00 C ATOM 375 CG LYS A 26 -7.587 -2.375 -3.957 1.00 0.00 C ATOM 376 CD LYS A 26 -9.084 -2.442 -4.222 1.00 0.00 C ATOM 377 CE LYS A 26 -9.631 -1.109 -4.710 1.00 0.00 C ATOM 378 NZ LYS A 26 -9.611 -0.071 -3.646 1.00 0.00 N ATOM 0 H LYS A 26 -6.051 -3.114 -0.880 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.643 -4.001 -2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.963 -3.653 -3.402 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.332 -4.495 -4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.379 -1.578 -3.243 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.065 -2.121 -4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.287 -3.213 -4.966 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.602 -2.735 -3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.042 -0.766 -5.561 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.653 -1.245 -5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.813 0.859 -4.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.333 -0.293 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.673 -0.052 -3.197 1.00 0.00 H new ATOM 392 N GLU A 27 -7.407 -5.854 -0.405 1.00 0.00 N ATOM 393 CA GLU A 27 -7.121 -7.205 0.053 1.00 0.00 C ATOM 394 C GLU A 27 -8.194 -7.646 1.043 1.00 0.00 C ATOM 395 O GLU A 27 -8.032 -7.403 2.258 1.00 0.00 O ATOM 396 CB GLU A 27 -5.727 -7.281 0.689 1.00 0.00 C ATOM 397 CG GLU A 27 -5.284 -8.690 1.034 1.00 0.00 C ATOM 398 CD GLU A 27 -3.874 -8.744 1.589 1.00 0.00 C ATOM 399 OE1 GLU A 27 -2.915 -8.777 0.791 1.00 0.00 O ATOM 400 OE2 GLU A 27 -3.717 -8.741 2.827 1.00 0.00 O ATOM 401 OXT GLU A 27 -9.216 -8.205 0.595 1.00 0.00 O ATOM 0 H GLU A 27 -7.831 -5.251 0.300 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.131 -7.879 -0.803 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.002 -6.840 0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.719 -6.676 1.596 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.973 -9.114 1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.342 -9.313 0.141 1.00 0.00 H new