USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.118 (180deg=-0.118) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 80:sc= 1.21 USER MOD Single : A 16 SER OG : rot -105:sc= 1.27 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= -0.0409 (180deg=-0.229) USER MOD Single : A 24 SER OG : rot -51:sc= 0.348 USER MOD Single : A 25 LYS NZ :NH3+ 155:sc= 1.21 (180deg=1.08) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.0688 F(o=-1.6!,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.445 7.613 -1.540 1.00 0.00 N ATOM 2 CA GLY A 1 5.501 8.714 -1.496 1.00 0.00 C ATOM 3 C GLY A 1 4.330 8.546 -2.450 1.00 0.00 C ATOM 4 O GLY A 1 3.272 9.135 -2.243 1.00 0.00 O ATOM 0 H2 GLY A 1 7.217 7.791 -0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.120 8.815 -0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.024 9.640 -1.734 1.00 0.00 H new ATOM 8 N ILE A 2 4.512 7.750 -3.494 1.00 0.00 N ATOM 9 CA ILE A 2 3.453 7.527 -4.471 1.00 0.00 C ATOM 10 C ILE A 2 2.711 6.235 -4.161 1.00 0.00 C ATOM 11 O ILE A 2 3.327 5.177 -4.063 1.00 0.00 O ATOM 12 CB ILE A 2 4.023 7.461 -5.908 1.00 0.00 C ATOM 13 CG1 ILE A 2 4.783 8.749 -6.246 1.00 0.00 C ATOM 14 CG2 ILE A 2 2.912 7.215 -6.923 1.00 0.00 C ATOM 15 CD1 ILE A 2 3.934 10.002 -6.174 1.00 0.00 C ATOM 0 H ILE A 2 5.379 7.249 -3.687 1.00 0.00 H new ATOM 0 HA ILE A 2 2.762 8.368 -4.409 1.00 0.00 H new ATOM 0 HB ILE A 2 4.720 6.625 -5.957 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.624 8.853 -5.561 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.198 8.661 -7.250 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.338 7.173 -7.925 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.417 6.270 -6.699 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.186 8.026 -6.871 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.544 10.870 -6.426 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.107 9.922 -6.879 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.540 10.117 -5.164 1.00 0.00 H new ATOM 27 N PRO A 3 1.380 6.297 -3.992 1.00 0.00 N ATOM 28 CA PRO A 3 0.573 5.117 -3.687 1.00 0.00 C ATOM 29 C PRO A 3 0.739 4.018 -4.719 1.00 0.00 C ATOM 30 O PRO A 3 0.660 4.258 -5.923 1.00 0.00 O ATOM 31 CB PRO A 3 -0.862 5.636 -3.711 1.00 0.00 C ATOM 32 CG PRO A 3 -0.735 7.083 -3.428 1.00 0.00 C ATOM 33 CD PRO A 3 0.555 7.514 -4.075 1.00 0.00 C ATOM 0 HA PRO A 3 0.866 4.673 -2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.332 5.460 -4.679 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.477 5.137 -2.962 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.581 7.637 -3.835 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.717 7.272 -2.355 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.404 7.832 -5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.013 8.351 -3.547 1.00 0.00 H new ATOM 41 N CYS A 4 0.956 2.812 -4.232 1.00 0.00 N ATOM 42 CA CYS A 4 1.121 1.657 -5.090 1.00 0.00 C ATOM 43 C CYS A 4 -0.216 1.261 -5.702 1.00 0.00 C ATOM 44 O CYS A 4 -0.279 0.426 -6.600 1.00 0.00 O ATOM 45 CB CYS A 4 1.699 0.494 -4.291 1.00 0.00 C ATOM 46 SG CYS A 4 3.312 0.867 -3.539 1.00 0.00 S ATOM 0 H CYS A 4 1.023 2.606 -3.235 1.00 0.00 H new ATOM 0 HA CYS A 4 1.811 1.911 -5.895 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.996 0.217 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.803 -0.371 -4.946 1.00 0.00 H new ATOM 51 N GLY A 5 -1.287 1.866 -5.198 1.00 0.00 N ATOM 52 CA GLY A 5 -2.610 1.567 -5.694 1.00 0.00 C ATOM 53 C GLY A 5 -3.337 0.587 -4.802 1.00 0.00 C ATOM 54 O GLY A 5 -4.557 0.645 -4.668 1.00 0.00 O ATOM 0 H GLY A 5 -1.257 2.561 -4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.187 2.489 -5.767 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.536 1.156 -6.701 1.00 0.00 H new ATOM 58 N GLU A 6 -2.584 -0.309 -4.181 1.00 0.00 N ATOM 59 CA GLU A 6 -3.159 -1.292 -3.297 1.00 0.00 C ATOM 60 C GLU A 6 -3.478 -0.673 -1.954 1.00 0.00 C ATOM 61 O GLU A 6 -2.704 0.118 -1.406 1.00 0.00 O ATOM 62 CB GLU A 6 -2.226 -2.482 -3.127 1.00 0.00 C ATOM 63 CG GLU A 6 -2.028 -3.277 -4.404 1.00 0.00 C ATOM 64 CD GLU A 6 -1.030 -4.412 -4.255 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.470 -4.586 -3.153 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.798 -5.132 -5.242 1.00 0.00 O ATOM 0 H GLU A 6 -1.570 -0.369 -4.279 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.086 -1.650 -3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.257 -2.128 -2.774 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.625 -3.140 -2.356 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.987 -3.685 -4.722 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.689 -2.606 -5.193 1.00 0.00 H new ATOM 73 N SER A 7 -4.623 -1.040 -1.443 1.00 0.00 N ATOM 74 CA SER A 7 -5.091 -0.546 -0.164 1.00 0.00 C ATOM 75 C SER A 7 -5.014 -1.648 0.884 1.00 0.00 C ATOM 76 O SER A 7 -5.429 -2.779 0.638 1.00 0.00 O ATOM 77 CB SER A 7 -6.525 -0.043 -0.293 1.00 0.00 C ATOM 78 OG SER A 7 -6.679 0.757 -1.453 1.00 0.00 O ATOM 0 H SER A 7 -5.263 -1.691 -1.898 1.00 0.00 H new ATOM 0 HA SER A 7 -4.454 0.281 0.150 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.209 -0.890 -0.338 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.792 0.536 0.591 1.00 0.00 H new ATOM 0 HG SER A 7 -7.607 1.067 -1.516 1.00 0.00 H new ATOM 84 N CYS A 8 -4.497 -1.310 2.049 1.00 0.00 N ATOM 85 CA CYS A 8 -4.374 -2.262 3.139 1.00 0.00 C ATOM 86 C CYS A 8 -5.493 -2.049 4.149 1.00 0.00 C ATOM 87 O CYS A 8 -5.289 -2.151 5.359 1.00 0.00 O ATOM 88 CB CYS A 8 -3.002 -2.116 3.805 1.00 0.00 C ATOM 89 SG CYS A 8 -2.451 -0.385 3.976 1.00 0.00 S ATOM 0 H CYS A 8 -4.152 -0.375 2.267 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.460 -3.274 2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.036 -2.576 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.264 -2.667 3.222 1.00 0.00 H new ATOM 94 N VAL A 9 -6.679 -1.736 3.637 1.00 0.00 N ATOM 95 CA VAL A 9 -7.838 -1.489 4.482 1.00 0.00 C ATOM 96 C VAL A 9 -8.235 -2.746 5.245 1.00 0.00 C ATOM 97 O VAL A 9 -8.377 -2.714 6.469 1.00 0.00 O ATOM 98 CB VAL A 9 -9.049 -0.991 3.665 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.206 -0.621 4.582 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.662 0.189 2.789 1.00 0.00 C ATOM 0 H VAL A 9 -6.861 -1.648 2.637 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.550 -0.710 5.188 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.375 -1.804 3.017 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.048 -0.273 3.983 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.508 -1.496 5.158 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.892 0.171 5.262 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.532 0.522 2.223 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.302 1.005 3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.874 -0.113 2.099 1.00 0.00 H new ATOM 110 N TRP A 10 -8.412 -3.845 4.522 1.00 0.00 N ATOM 111 CA TRP A 10 -8.794 -5.100 5.142 1.00 0.00 C ATOM 112 C TRP A 10 -7.566 -5.966 5.390 1.00 0.00 C ATOM 113 O TRP A 10 -7.305 -6.393 6.512 1.00 0.00 O ATOM 114 CB TRP A 10 -9.792 -5.870 4.272 1.00 0.00 C ATOM 115 CG TRP A 10 -10.968 -5.057 3.819 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.238 -5.087 4.316 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.981 -4.120 2.746 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.036 -4.208 3.620 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.283 -3.604 2.647 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.005 -3.668 1.867 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.634 -2.653 1.692 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.347 -2.725 0.917 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.654 -2.226 0.835 1.00 0.00 C ATOM 0 H TRP A 10 -8.297 -3.889 3.509 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.272 -4.864 6.093 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.271 -6.255 3.395 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.155 -6.732 4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.568 -5.709 5.135 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.025 -4.035 3.799 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.996 -4.047 1.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.641 -2.267 1.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.596 -2.367 0.228 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.893 -1.490 0.081 1.00 0.00 H new ATOM 134 N ILE A 11 -6.820 -6.217 4.324 1.00 0.00 N ATOM 135 CA ILE A 11 -5.621 -7.030 4.386 1.00 0.00 C ATOM 136 C ILE A 11 -4.435 -6.269 3.803 1.00 0.00 C ATOM 137 O ILE A 11 -4.620 -5.351 3.004 1.00 0.00 O ATOM 138 CB ILE A 11 -5.807 -8.350 3.609 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.311 -8.072 2.188 1.00 0.00 C ATOM 140 CG2 ILE A 11 -6.760 -9.278 4.351 1.00 0.00 C ATOM 141 CD1 ILE A 11 -6.418 -9.311 1.324 1.00 0.00 C ATOM 0 H ILE A 11 -7.032 -5.861 3.392 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.429 -7.260 5.434 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.839 -8.846 3.535 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.290 -7.596 2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.639 -7.362 1.707 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.879 -10.204 3.788 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.354 -9.503 5.337 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.730 -8.792 4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.781 -9.034 0.334 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.437 -9.777 1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.113 -10.015 1.782 1.00 0.00 H new ATOM 153 N PRO A 12 -3.203 -6.634 4.195 1.00 0.00 N ATOM 154 CA PRO A 12 -1.992 -5.978 3.699 1.00 0.00 C ATOM 155 C PRO A 12 -1.797 -6.195 2.201 1.00 0.00 C ATOM 156 O PRO A 12 -2.173 -7.235 1.657 1.00 0.00 O ATOM 157 CB PRO A 12 -0.852 -6.636 4.481 1.00 0.00 C ATOM 158 CG PRO A 12 -1.505 -7.364 5.609 1.00 0.00 C ATOM 159 CD PRO A 12 -2.891 -7.711 5.144 1.00 0.00 C ATOM 0 HA PRO A 12 -2.040 -4.898 3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.287 -7.320 3.848 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.149 -5.890 4.851 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.945 -8.263 5.867 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.540 -6.743 6.504 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.923 -8.691 4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.599 -7.737 5.972 1.00 0.00 H new ATOM 167 N CYS A 13 -1.220 -5.202 1.548 1.00 0.00 N ATOM 168 CA CYS A 13 -0.974 -5.249 0.115 1.00 0.00 C ATOM 169 C CYS A 13 0.027 -6.337 -0.249 1.00 0.00 C ATOM 170 O CYS A 13 0.998 -6.568 0.475 1.00 0.00 O ATOM 171 CB CYS A 13 -0.455 -3.894 -0.334 1.00 0.00 C ATOM 172 SG CYS A 13 -1.470 -2.509 0.262 1.00 0.00 S ATOM 0 H CYS A 13 -0.908 -4.340 1.995 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.909 -5.485 -0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.567 -3.767 0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.419 -3.868 -1.423 1.00 0.00 H new ATOM 177 N ILE A 14 -0.208 -6.995 -1.376 1.00 0.00 N ATOM 178 CA ILE A 14 0.676 -8.051 -1.844 1.00 0.00 C ATOM 179 C ILE A 14 1.942 -7.468 -2.467 1.00 0.00 C ATOM 180 O ILE A 14 3.028 -8.032 -2.330 1.00 0.00 O ATOM 181 CB ILE A 14 -0.025 -8.983 -2.859 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.626 -8.178 -4.016 1.00 0.00 C ATOM 183 CG2 ILE A 14 -1.099 -9.806 -2.160 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.244 -9.035 -5.102 1.00 0.00 C ATOM 0 H ILE A 14 -1.007 -6.814 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 14 0.949 -8.644 -0.971 1.00 0.00 H new ATOM 0 HB ILE A 14 0.719 -9.662 -3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.387 -7.504 -3.621 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.153 -7.556 -4.457 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.586 -10.459 -2.884 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.642 -10.411 -1.377 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.839 -9.139 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.648 -8.394 -5.886 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.483 -9.690 -5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.046 -9.638 -4.677 1.00 0.00 H new ATOM 196 N SER A 15 1.802 -6.334 -3.147 1.00 0.00 N ATOM 197 CA SER A 15 2.937 -5.682 -3.788 1.00 0.00 C ATOM 198 C SER A 15 3.769 -4.883 -2.783 1.00 0.00 C ATOM 199 O SER A 15 4.642 -4.103 -3.165 1.00 0.00 O ATOM 200 CB SER A 15 2.449 -4.771 -4.914 1.00 0.00 C ATOM 201 OG SER A 15 1.721 -5.510 -5.880 1.00 0.00 O ATOM 0 H SER A 15 0.913 -5.848 -3.268 1.00 0.00 H new ATOM 0 HA SER A 15 3.578 -6.459 -4.205 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.819 -3.982 -4.503 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.301 -4.284 -5.389 1.00 0.00 H new ATOM 0 HG SER A 15 0.809 -5.662 -5.556 1.00 0.00 H new ATOM 207 N SER A 16 3.510 -5.094 -1.498 1.00 0.00 N ATOM 208 CA SER A 16 4.244 -4.407 -0.444 1.00 0.00 C ATOM 209 C SER A 16 5.734 -4.740 -0.509 1.00 0.00 C ATOM 210 O SER A 16 6.581 -3.889 -0.243 1.00 0.00 O ATOM 211 CB SER A 16 3.674 -4.789 0.922 1.00 0.00 C ATOM 212 OG SER A 16 3.565 -6.196 1.047 1.00 0.00 O ATOM 0 H SER A 16 2.794 -5.738 -1.161 1.00 0.00 H new ATOM 0 HA SER A 16 4.132 -3.333 -0.590 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.316 -4.398 1.711 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.694 -4.331 1.053 1.00 0.00 H new ATOM 0 HG SER A 16 2.624 -6.459 0.969 1.00 0.00 H new ATOM 218 N ALA A 17 6.034 -5.986 -0.871 1.00 0.00 N ATOM 219 CA ALA A 17 7.412 -6.467 -0.977 1.00 0.00 C ATOM 220 C ALA A 17 8.233 -5.669 -1.989 1.00 0.00 C ATOM 221 O ALA A 17 9.458 -5.631 -1.911 1.00 0.00 O ATOM 222 CB ALA A 17 7.423 -7.944 -1.339 1.00 0.00 C ATOM 0 H ALA A 17 5.331 -6.690 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 17 7.879 -6.325 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.453 -8.292 -1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.904 -8.512 -0.567 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.919 -8.088 -2.295 1.00 0.00 H new ATOM 228 N ILE A 18 7.552 -5.033 -2.933 1.00 0.00 N ATOM 229 CA ILE A 18 8.221 -4.231 -3.956 1.00 0.00 C ATOM 230 C ILE A 18 8.792 -2.957 -3.340 1.00 0.00 C ATOM 231 O ILE A 18 9.761 -2.379 -3.833 1.00 0.00 O ATOM 232 CB ILE A 18 7.257 -3.873 -5.108 1.00 0.00 C ATOM 233 CG1 ILE A 18 6.650 -5.146 -5.706 1.00 0.00 C ATOM 234 CG2 ILE A 18 7.974 -3.069 -6.188 1.00 0.00 C ATOM 235 CD1 ILE A 18 5.647 -4.884 -6.809 1.00 0.00 C ATOM 0 H ILE A 18 6.535 -5.055 -3.014 1.00 0.00 H new ATOM 0 HA ILE A 18 9.035 -4.827 -4.367 1.00 0.00 H new ATOM 0 HB ILE A 18 6.454 -3.257 -4.703 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.453 -5.771 -6.098 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.164 -5.713 -4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.274 -2.829 -6.988 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.362 -2.146 -5.757 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.799 -3.656 -6.592 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.261 -5.832 -7.183 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.824 -4.286 -6.418 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.133 -4.345 -7.622 1.00 0.00 H new ATOM 247 N GLY A 19 8.180 -2.539 -2.250 1.00 0.00 N ATOM 248 CA GLY A 19 8.615 -1.348 -1.552 1.00 0.00 C ATOM 249 C GLY A 19 7.446 -0.480 -1.148 1.00 0.00 C ATOM 250 O GLY A 19 7.556 0.745 -1.096 1.00 0.00 O ATOM 0 H GLY A 19 7.378 -3.008 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.181 -1.632 -0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.289 -0.777 -2.191 1.00 0.00 H new ATOM 254 N CYS A 20 6.320 -1.117 -0.863 1.00 0.00 N ATOM 255 CA CYS A 20 5.125 -0.404 -0.466 1.00 0.00 C ATOM 256 C CYS A 20 4.906 -0.513 1.032 1.00 0.00 C ATOM 257 O CYS A 20 5.061 -1.580 1.622 1.00 0.00 O ATOM 258 CB CYS A 20 3.909 -0.953 -1.199 1.00 0.00 C ATOM 259 SG CYS A 20 4.060 -0.943 -3.013 1.00 0.00 S ATOM 0 H CYS A 20 6.213 -2.131 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 20 5.258 0.646 -0.728 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.730 -1.976 -0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.034 -0.368 -0.916 1.00 0.00 H new ATOM 264 N SER A 21 4.534 0.594 1.636 1.00 0.00 N ATOM 265 CA SER A 21 4.278 0.642 3.063 1.00 0.00 C ATOM 266 C SER A 21 2.835 1.054 3.321 1.00 0.00 C ATOM 267 O SER A 21 2.339 2.003 2.710 1.00 0.00 O ATOM 268 CB SER A 21 5.230 1.631 3.731 1.00 0.00 C ATOM 269 OG SER A 21 6.567 1.402 3.326 1.00 0.00 O ATOM 0 H SER A 21 4.400 1.484 1.156 1.00 0.00 H new ATOM 0 HA SER A 21 4.443 -0.349 3.485 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.939 2.650 3.476 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.154 1.539 4.814 1.00 0.00 H new ATOM 0 HG SER A 21 7.157 2.049 3.766 1.00 0.00 H new ATOM 275 N CYS A 22 2.170 0.342 4.220 1.00 0.00 N ATOM 276 CA CYS A 22 0.784 0.637 4.558 1.00 0.00 C ATOM 277 C CYS A 22 0.692 1.978 5.280 1.00 0.00 C ATOM 278 O CYS A 22 1.297 2.168 6.336 1.00 0.00 O ATOM 279 CB CYS A 22 0.205 -0.480 5.435 1.00 0.00 C ATOM 280 SG CYS A 22 -1.573 -0.304 5.803 1.00 0.00 S ATOM 0 H CYS A 22 2.569 -0.446 4.730 1.00 0.00 H new ATOM 0 HA CYS A 22 0.203 0.696 3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.368 -1.437 4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.757 -0.511 6.375 1.00 0.00 H new ATOM 285 N LYS A 23 -0.052 2.909 4.700 1.00 0.00 N ATOM 286 CA LYS A 23 -0.218 4.237 5.280 1.00 0.00 C ATOM 287 C LYS A 23 -1.661 4.688 5.119 1.00 0.00 C ATOM 288 O LYS A 23 -2.135 4.859 4.000 1.00 0.00 O ATOM 289 CB LYS A 23 0.716 5.244 4.596 1.00 0.00 C ATOM 290 CG LYS A 23 2.190 4.878 4.680 1.00 0.00 C ATOM 291 CD LYS A 23 3.055 5.850 3.895 1.00 0.00 C ATOM 292 CE LYS A 23 4.520 5.443 3.928 1.00 0.00 C ATOM 293 NZ LYS A 23 5.052 5.372 5.318 1.00 0.00 N ATOM 0 H LYS A 23 -0.554 2.769 3.823 1.00 0.00 H new ATOM 0 HA LYS A 23 0.035 4.190 6.339 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.433 5.331 3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.570 6.225 5.048 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.505 4.872 5.724 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.337 3.868 4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.711 5.892 2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.945 6.852 4.309 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.637 4.472 3.446 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.107 6.158 3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.089 5.293 5.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.784 6.233 5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.655 4.540 5.800 1.00 0.00 H new ATOM 307 N SER A 24 -2.358 4.863 6.239 1.00 0.00 N ATOM 308 CA SER A 24 -3.760 5.280 6.222 1.00 0.00 C ATOM 309 C SER A 24 -4.593 4.271 5.427 1.00 0.00 C ATOM 310 O SER A 24 -5.524 4.634 4.708 1.00 0.00 O ATOM 311 CB SER A 24 -3.892 6.687 5.626 1.00 0.00 C ATOM 312 OG SER A 24 -5.206 7.193 5.780 1.00 0.00 O ATOM 0 H SER A 24 -1.974 4.722 7.173 1.00 0.00 H new ATOM 0 HA SER A 24 -4.135 5.311 7.245 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.183 7.357 6.112 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.632 6.661 4.568 1.00 0.00 H new ATOM 0 HG SER A 24 -5.851 6.536 5.444 1.00 0.00 H new ATOM 318 N LYS A 25 -4.220 2.999 5.569 1.00 0.00 N ATOM 319 CA LYS A 25 -4.876 1.884 4.883 1.00 0.00 C ATOM 320 C LYS A 25 -4.623 1.917 3.376 1.00 0.00 C ATOM 321 O LYS A 25 -5.327 1.270 2.603 1.00 0.00 O ATOM 322 CB LYS A 25 -6.380 1.841 5.187 1.00 0.00 C ATOM 323 CG LYS A 25 -6.704 1.484 6.633 1.00 0.00 C ATOM 324 CD LYS A 25 -5.926 0.257 7.089 1.00 0.00 C ATOM 325 CE LYS A 25 -6.399 -0.254 8.441 1.00 0.00 C ATOM 326 NZ LYS A 25 -7.744 -0.887 8.360 1.00 0.00 N ATOM 0 H LYS A 25 -3.447 2.710 6.169 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.431 0.967 5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.816 2.813 4.956 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.854 1.114 4.528 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.467 2.329 7.280 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.773 1.297 6.733 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.031 -0.534 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.865 0.502 7.146 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.681 -0.978 8.826 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.430 0.573 9.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.853 -1.570 9.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.478 -0.154 8.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.842 -1.379 7.449 1.00 0.00 H new ATOM 340 N VAL A 26 -3.581 2.633 2.976 1.00 0.00 N ATOM 341 CA VAL A 26 -3.185 2.719 1.579 1.00 0.00 C ATOM 342 C VAL A 26 -1.681 2.497 1.488 1.00 0.00 C ATOM 343 O VAL A 26 -0.914 3.138 2.196 1.00 0.00 O ATOM 344 CB VAL A 26 -3.517 4.090 0.947 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.252 4.067 -0.552 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.951 4.503 1.228 1.00 0.00 C ATOM 0 H VAL A 26 -2.988 3.169 3.610 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.742 1.959 1.031 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.863 4.831 1.407 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.492 5.041 -0.979 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.201 3.840 -0.732 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.873 3.303 -1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.147 5.472 0.768 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.632 3.760 0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.105 4.575 2.305 1.00 0.00 H new ATOM 356 N CYS A 27 -1.256 1.587 0.644 1.00 0.00 N ATOM 357 CA CYS A 27 0.161 1.305 0.503 1.00 0.00 C ATOM 358 C CYS A 27 0.830 2.287 -0.451 1.00 0.00 C ATOM 359 O CYS A 27 0.443 2.402 -1.612 1.00 0.00 O ATOM 360 CB CYS A 27 0.365 -0.134 0.036 1.00 0.00 C ATOM 361 SG CYS A 27 -0.143 -1.366 1.272 1.00 0.00 S ATOM 0 H CYS A 27 -1.864 1.029 0.045 1.00 0.00 H new ATOM 0 HA CYS A 27 0.632 1.426 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.200 -0.295 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.417 -0.285 -0.207 1.00 0.00 H new ATOM 366 N TYR A 28 1.838 2.990 0.051 1.00 0.00 N ATOM 367 CA TYR A 28 2.579 3.959 -0.735 1.00 0.00 C ATOM 368 C TYR A 28 3.999 3.472 -0.956 1.00 0.00 C ATOM 369 O TYR A 28 4.550 2.743 -0.130 1.00 0.00 O ATOM 370 CB TYR A 28 2.649 5.318 -0.039 1.00 0.00 C ATOM 371 CG TYR A 28 1.332 6.055 0.102 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.271 5.528 0.818 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.170 7.301 -0.473 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.914 6.223 0.958 1.00 0.00 C ATOM 375 CE2 TYR A 28 -0.011 8.005 -0.344 1.00 0.00 C ATOM 376 CZ TYR A 28 -1.051 7.462 0.375 1.00 0.00 C ATOM 377 OH TYR A 28 -2.229 8.157 0.509 1.00 0.00 O ATOM 0 H TYR A 28 2.162 2.902 1.014 1.00 0.00 H new ATOM 0 HA TYR A 28 2.054 4.070 -1.684 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.072 5.175 0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.342 5.953 -0.591 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.372 4.555 1.276 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.984 7.733 -1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.730 5.796 1.523 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.118 8.976 -0.805 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.159 9.014 0.038 1.00 0.00 H new ATOM 387 N ARG A 29 4.588 3.908 -2.047 1.00 0.00 N ATOM 388 CA ARG A 29 5.957 3.564 -2.387 1.00 0.00 C ATOM 389 C ARG A 29 6.683 4.823 -2.817 1.00 0.00 C ATOM 390 O ARG A 29 6.348 5.418 -3.842 1.00 0.00 O ATOM 391 CB ARG A 29 5.996 2.532 -3.514 1.00 0.00 C ATOM 392 CG ARG A 29 7.398 2.206 -4.005 1.00 0.00 C ATOM 393 CD ARG A 29 7.357 1.333 -5.250 1.00 0.00 C ATOM 394 NE ARG A 29 6.521 1.919 -6.306 1.00 0.00 N ATOM 395 CZ ARG A 29 6.801 3.057 -6.953 1.00 0.00 C ATOM 396 NH1 ARG A 29 7.939 3.705 -6.718 1.00 0.00 N ATOM 397 NH2 ARG A 29 5.943 3.536 -7.848 1.00 0.00 N ATOM 0 H ARG A 29 4.132 4.514 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 29 6.443 3.129 -1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.520 1.614 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.405 2.902 -4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.933 3.130 -4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.952 1.695 -3.218 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.370 1.191 -5.627 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.973 0.347 -4.989 1.00 0.00 H new ATOM 0 HE ARG A 29 5.667 1.424 -6.564 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.606 3.335 -6.041 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.145 4.571 -7.215 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.074 3.037 -8.040 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.153 4.403 -8.343 1.00 0.00 H new ATOM 411 N ASN A 30 7.662 5.232 -2.019 1.00 0.00 N ATOM 412 CA ASN A 30 8.437 6.439 -2.296 1.00 0.00 C ATOM 413 C ASN A 30 7.508 7.658 -2.343 1.00 0.00 C ATOM 414 O ASN A 30 7.744 8.611 -3.078 1.00 0.00 O ATOM 415 CB ASN A 30 9.207 6.285 -3.619 1.00 0.00 C ATOM 416 CG ASN A 30 10.356 7.271 -3.791 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.626 8.086 -2.779 1.00 0.00 O flip ATOM 418 ND2 ASN A 30 11.009 7.289 -4.831 1.00 0.00 N flip ATOM 0 H ASN A 30 7.941 4.743 -1.169 1.00 0.00 H new ATOM 0 HA ASN A 30 9.162 6.589 -1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.601 5.271 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.510 6.408 -4.448 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.776 6.649 -5.591 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.784 7.944 -4.935 1.00 0.00 H new TER 425 ASN A 30