USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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= -0.374 (180deg=-0.374) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0089 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 80:sc= 1.07 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -170:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= 0.627 (180deg=-2.64!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.595 8.437 -0.124 1.00 0.00 N ATOM 2 CA GLY A 1 5.287 9.440 -1.116 1.00 0.00 C ATOM 3 C GLY A 1 4.976 8.857 -2.481 1.00 0.00 C ATOM 4 O GLY A 1 4.110 9.371 -3.187 1.00 0.00 O ATOM 0 H2 GLY A 1 5.798 8.899 0.785 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.434 10.027 -0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.130 10.125 -1.204 1.00 0.00 H new ATOM 8 N THR A 2 5.676 7.795 -2.876 1.00 0.00 N ATOM 9 CA THR A 2 5.429 7.204 -4.191 1.00 0.00 C ATOM 10 C THR A 2 4.688 5.872 -4.076 1.00 0.00 C ATOM 11 O THR A 2 5.194 4.927 -3.487 1.00 0.00 O ATOM 12 CB THR A 2 6.744 7.026 -4.993 1.00 0.00 C ATOM 13 OG1 THR A 2 6.485 6.352 -6.232 1.00 0.00 O ATOM 14 CG2 THR A 2 7.792 6.254 -4.199 1.00 0.00 C ATOM 0 H THR A 2 6.399 7.336 -2.323 1.00 0.00 H new ATOM 0 HA THR A 2 4.793 7.900 -4.737 1.00 0.00 H new ATOM 0 HB THR A 2 7.139 8.022 -5.194 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.323 6.248 -6.729 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.698 6.151 -4.796 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.022 6.793 -3.280 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.406 5.265 -3.952 1.00 0.00 H new ATOM 22 N PRO A 3 3.475 5.779 -4.648 1.00 0.00 N ATOM 23 CA PRO A 3 2.660 4.556 -4.609 1.00 0.00 C ATOM 24 C PRO A 3 3.437 3.325 -5.069 1.00 0.00 C ATOM 25 O PRO A 3 4.159 3.370 -6.063 1.00 0.00 O ATOM 26 CB PRO A 3 1.498 4.853 -5.569 1.00 0.00 C ATOM 27 CG PRO A 3 1.896 6.088 -6.307 1.00 0.00 C ATOM 28 CD PRO A 3 2.799 6.852 -5.385 1.00 0.00 C ATOM 0 HA PRO A 3 2.333 4.323 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.333 4.022 -6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.567 5.005 -5.023 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.409 5.838 -7.236 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.021 6.681 -6.575 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.505 7.476 -5.933 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.239 7.511 -4.721 1.00 0.00 H new ATOM 36 N CYS A 4 3.293 2.231 -4.331 1.00 0.00 N ATOM 37 CA CYS A 4 3.991 0.997 -4.653 1.00 0.00 C ATOM 38 C CYS A 4 3.114 0.103 -5.511 1.00 0.00 C ATOM 39 O CYS A 4 3.443 -1.053 -5.763 1.00 0.00 O ATOM 40 CB CYS A 4 4.370 0.273 -3.358 1.00 0.00 C ATOM 41 SG CYS A 4 5.030 1.384 -2.073 1.00 0.00 S ATOM 0 H CYS A 4 2.698 2.175 -3.505 1.00 0.00 H new ATOM 0 HA CYS A 4 4.895 1.235 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.492 -0.241 -2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.113 -0.492 -3.583 1.00 0.00 H new ATOM 46 N GLY A 5 1.977 0.643 -5.939 1.00 0.00 N ATOM 47 CA GLY A 5 1.046 -0.123 -6.745 1.00 0.00 C ATOM 48 C GLY A 5 0.206 -1.054 -5.893 1.00 0.00 C ATOM 49 O GLY A 5 -0.910 -1.416 -6.263 1.00 0.00 O ATOM 0 H GLY A 5 1.684 1.600 -5.741 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.394 0.557 -7.294 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.597 -0.704 -7.485 1.00 0.00 H new ATOM 53 N GLU A 6 0.752 -1.434 -4.747 1.00 0.00 N ATOM 54 CA GLU A 6 0.072 -2.320 -3.822 1.00 0.00 C ATOM 55 C GLU A 6 -1.040 -1.563 -3.109 1.00 0.00 C ATOM 56 O GLU A 6 -0.836 -0.453 -2.615 1.00 0.00 O ATOM 57 CB GLU A 6 1.079 -2.893 -2.824 1.00 0.00 C ATOM 58 CG GLU A 6 0.534 -4.035 -1.984 1.00 0.00 C ATOM 59 CD GLU A 6 1.603 -4.665 -1.116 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.280 -3.929 -0.375 1.00 0.00 O ATOM 61 OE2 GLU A 6 1.766 -5.901 -1.161 1.00 0.00 O ATOM 0 H GLU A 6 1.676 -1.136 -4.435 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.377 -3.149 -4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.956 -3.242 -3.369 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.413 -2.095 -2.161 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.274 -3.666 -1.352 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.106 -4.794 -2.639 1.00 0.00 H new ATOM 68 N SER A 7 -2.215 -2.155 -3.085 1.00 0.00 N ATOM 69 CA SER A 7 -3.372 -1.540 -2.465 1.00 0.00 C ATOM 70 C SER A 7 -3.818 -2.296 -1.219 1.00 0.00 C ATOM 71 O SER A 7 -3.590 -3.495 -1.080 1.00 0.00 O ATOM 72 CB SER A 7 -4.513 -1.451 -3.475 1.00 0.00 C ATOM 73 OG SER A 7 -4.443 -2.507 -4.419 1.00 0.00 O ATOM 0 H SER A 7 -2.396 -3.072 -3.493 1.00 0.00 H new ATOM 0 HA SER A 7 -3.090 -0.536 -2.148 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.469 -1.489 -2.953 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.470 -0.493 -3.993 1.00 0.00 H new ATOM 0 HG SER A 7 -5.186 -2.428 -5.054 1.00 0.00 H new ATOM 79 N CYS A 8 -4.463 -1.567 -0.329 1.00 0.00 N ATOM 80 CA CYS A 8 -4.971 -2.113 0.919 1.00 0.00 C ATOM 81 C CYS A 8 -6.477 -1.882 1.006 1.00 0.00 C ATOM 82 O CYS A 8 -6.998 -1.448 2.031 1.00 0.00 O ATOM 83 CB CYS A 8 -4.254 -1.452 2.101 1.00 0.00 C ATOM 84 SG CYS A 8 -3.972 0.340 1.881 1.00 0.00 S ATOM 0 H CYS A 8 -4.652 -0.572 -0.450 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.781 -3.186 0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.842 -1.610 3.005 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.294 -1.946 2.254 1.00 0.00 H new ATOM 89 N VAL A 9 -7.163 -2.151 -0.100 1.00 0.00 N ATOM 90 CA VAL A 9 -8.606 -1.956 -0.179 1.00 0.00 C ATOM 91 C VAL A 9 -9.362 -3.009 0.624 1.00 0.00 C ATOM 92 O VAL A 9 -10.306 -2.699 1.344 1.00 0.00 O ATOM 93 CB VAL A 9 -9.098 -1.986 -1.638 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.540 -1.511 -1.733 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.195 -1.154 -2.535 1.00 0.00 C ATOM 0 H VAL A 9 -6.740 -2.506 -0.958 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.809 -0.974 0.248 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.057 -3.019 -1.985 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.865 -1.541 -2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.178 -2.162 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.612 -0.489 -1.360 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.565 -1.192 -3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.191 -0.120 -2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.181 -1.552 -2.500 1.00 0.00 H new ATOM 105 N TYR A 10 -8.940 -4.253 0.482 1.00 0.00 N ATOM 106 CA TYR A 10 -9.580 -5.361 1.188 1.00 0.00 C ATOM 107 C TYR A 10 -8.647 -5.953 2.235 1.00 0.00 C ATOM 108 O TYR A 10 -9.027 -6.146 3.387 1.00 0.00 O ATOM 109 CB TYR A 10 -10.008 -6.462 0.209 1.00 0.00 C ATOM 110 CG TYR A 10 -11.173 -6.091 -0.687 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.043 -5.124 -1.676 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.402 -6.723 -0.547 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.105 -4.795 -2.496 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.468 -6.401 -1.365 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.314 -5.436 -2.338 1.00 0.00 C ATOM 116 OH TYR A 10 -14.372 -5.112 -3.154 1.00 0.00 O ATOM 0 H TYR A 10 -8.158 -4.526 -0.114 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.464 -4.962 1.685 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.155 -6.726 -0.416 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.273 -7.353 0.778 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.096 -4.621 -1.806 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.526 -7.479 0.214 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.988 -4.038 -3.258 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.417 -6.902 -1.243 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.150 -5.656 -2.912 1.00 0.00 H new ATOM 126 N ILE A 11 -7.425 -6.247 1.821 1.00 0.00 N ATOM 127 CA ILE A 11 -6.432 -6.825 2.711 1.00 0.00 C ATOM 128 C ILE A 11 -5.232 -5.899 2.839 1.00 0.00 C ATOM 129 O ILE A 11 -4.974 -5.089 1.948 1.00 0.00 O ATOM 130 CB ILE A 11 -5.961 -8.211 2.217 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.425 -8.118 0.783 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.097 -9.222 2.305 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.840 -9.415 0.264 1.00 0.00 C ATOM 0 H ILE A 11 -7.096 -6.093 0.868 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.904 -6.951 3.686 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.150 -8.551 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.234 -7.805 0.122 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.660 -7.343 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.748 -10.193 1.953 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.428 -9.309 3.340 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.929 -8.889 1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.482 -9.271 -0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.009 -9.720 0.901 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.607 -10.189 0.273 1.00 0.00 H new ATOM 145 N PRO A 12 -4.481 -6.000 3.947 1.00 0.00 N ATOM 146 CA PRO A 12 -3.304 -5.168 4.173 1.00 0.00 C ATOM 147 C PRO A 12 -2.186 -5.493 3.191 1.00 0.00 C ATOM 148 O PRO A 12 -2.093 -6.611 2.682 1.00 0.00 O ATOM 149 CB PRO A 12 -2.866 -5.492 5.603 1.00 0.00 C ATOM 150 CG PRO A 12 -3.978 -6.290 6.201 1.00 0.00 C ATOM 151 CD PRO A 12 -4.712 -6.932 5.058 1.00 0.00 C ATOM 0 HA PRO A 12 -3.531 -4.111 4.030 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.934 -6.057 5.607 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.689 -4.580 6.173 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.589 -7.045 6.884 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.645 -5.651 6.779 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.323 -7.926 4.837 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.774 -7.046 5.274 1.00 0.00 H new ATOM 159 N CYS A 13 -1.354 -4.506 2.931 1.00 0.00 N ATOM 160 CA CYS A 13 -0.240 -4.654 2.007 1.00 0.00 C ATOM 161 C CYS A 13 0.850 -5.550 2.586 1.00 0.00 C ATOM 162 O CYS A 13 1.284 -5.356 3.724 1.00 0.00 O ATOM 163 CB CYS A 13 0.336 -3.280 1.684 1.00 0.00 C ATOM 164 SG CYS A 13 -0.881 -2.109 1.004 1.00 0.00 S ATOM 0 H CYS A 13 -1.427 -3.579 3.351 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.611 -5.125 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.766 -2.855 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.151 -3.398 0.969 1.00 0.00 H new ATOM 169 N ILE A 14 1.297 -6.520 1.798 1.00 0.00 N ATOM 170 CA ILE A 14 2.347 -7.431 2.233 1.00 0.00 C ATOM 171 C ILE A 14 3.722 -6.865 1.891 1.00 0.00 C ATOM 172 O ILE A 14 4.668 -6.988 2.670 1.00 0.00 O ATOM 173 CB ILE A 14 2.188 -8.844 1.621 1.00 0.00 C ATOM 174 CG1 ILE A 14 2.090 -8.775 0.092 1.00 0.00 C ATOM 175 CG2 ILE A 14 0.962 -9.533 2.206 1.00 0.00 C ATOM 176 CD1 ILE A 14 2.022 -10.132 -0.578 1.00 0.00 C ATOM 0 H ILE A 14 0.949 -6.696 0.855 1.00 0.00 H new ATOM 0 HA ILE A 14 2.256 -7.530 3.315 1.00 0.00 H new ATOM 0 HB ILE A 14 3.073 -9.428 1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.204 -8.201 -0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.953 -8.232 -0.294 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.859 -10.526 1.769 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.076 -9.622 3.286 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.072 -8.944 1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.954 -10.002 -1.658 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.919 -10.702 -0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.144 -10.670 -0.222 1.00 0.00 H new ATOM 188 N SER A 15 3.820 -6.229 0.731 1.00 0.00 N ATOM 189 CA SER A 15 5.067 -5.625 0.284 1.00 0.00 C ATOM 190 C SER A 15 5.329 -4.338 1.062 1.00 0.00 C ATOM 191 O SER A 15 6.452 -3.835 1.103 1.00 0.00 O ATOM 192 CB SER A 15 4.997 -5.333 -1.216 1.00 0.00 C ATOM 193 OG SER A 15 4.383 -6.408 -1.910 1.00 0.00 O ATOM 0 H SER A 15 3.044 -6.118 0.079 1.00 0.00 H new ATOM 0 HA SER A 15 5.887 -6.320 0.468 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.434 -4.415 -1.387 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.001 -5.168 -1.606 1.00 0.00 H new ATOM 0 HG SER A 15 3.409 -6.342 -1.819 1.00 0.00 H new ATOM 199 N GLY A 16 4.265 -3.819 1.673 1.00 0.00 N ATOM 200 CA GLY A 16 4.330 -2.592 2.452 1.00 0.00 C ATOM 201 C GLY A 16 5.406 -2.599 3.523 1.00 0.00 C ATOM 202 O GLY A 16 5.803 -1.544 4.013 1.00 0.00 O ATOM 0 H GLY A 16 3.336 -4.240 1.640 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.508 -1.754 1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.362 -2.421 2.924 1.00 0.00 H new ATOM 206 N VAL A 17 5.887 -3.783 3.881 1.00 0.00 N ATOM 207 CA VAL A 17 6.929 -3.920 4.894 1.00 0.00 C ATOM 208 C VAL A 17 8.201 -3.172 4.500 1.00 0.00 C ATOM 209 O VAL A 17 9.039 -2.863 5.344 1.00 0.00 O ATOM 210 CB VAL A 17 7.268 -5.401 5.172 1.00 0.00 C ATOM 211 CG1 VAL A 17 6.066 -6.122 5.764 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.740 -6.100 3.903 1.00 0.00 C ATOM 0 H VAL A 17 5.571 -4.667 3.483 1.00 0.00 H new ATOM 0 HA VAL A 17 6.529 -3.477 5.806 1.00 0.00 H new ATOM 0 HB VAL A 17 8.081 -5.432 5.897 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.324 -7.164 5.953 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.779 -5.643 6.700 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.233 -6.076 5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.972 -7.141 4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.953 -6.057 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.633 -5.602 3.524 1.00 0.00 H new ATOM 222 N ILE A 18 8.336 -2.885 3.212 1.00 0.00 N ATOM 223 CA ILE A 18 9.507 -2.171 2.704 1.00 0.00 C ATOM 224 C ILE A 18 9.409 -0.669 2.959 1.00 0.00 C ATOM 225 O ILE A 18 10.339 0.082 2.662 1.00 0.00 O ATOM 226 CB ILE A 18 9.732 -2.414 1.194 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.592 -1.805 0.369 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.865 -3.905 0.914 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.791 -1.922 -1.127 1.00 0.00 C ATOM 0 H ILE A 18 7.651 -3.134 2.498 1.00 0.00 H new ATOM 0 HA ILE A 18 10.360 -2.572 3.252 1.00 0.00 H new ATOM 0 HB ILE A 18 10.659 -1.923 0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.657 -2.295 0.641 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.488 -0.752 0.631 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.023 -4.062 -0.153 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.713 -4.305 1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.954 -4.416 1.225 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.944 -1.469 -1.643 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.708 -1.407 -1.413 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.864 -2.974 -1.403 1.00 0.00 H new ATOM 241 N GLY A 19 8.285 -0.232 3.505 1.00 0.00 N ATOM 242 CA GLY A 19 8.102 1.177 3.783 1.00 0.00 C ATOM 243 C GLY A 19 6.755 1.675 3.317 1.00 0.00 C ATOM 244 O GLY A 19 6.261 2.701 3.789 1.00 0.00 O ATOM 0 H GLY A 19 7.497 -0.827 3.760 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.202 1.351 4.854 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.890 1.749 3.292 1.00 0.00 H new ATOM 248 N CYS A 20 6.165 0.950 2.381 1.00 0.00 N ATOM 249 CA CYS A 20 4.862 1.316 1.836 1.00 0.00 C ATOM 250 C CYS A 20 3.804 1.333 2.934 1.00 0.00 C ATOM 251 O CYS A 20 3.571 0.335 3.613 1.00 0.00 O ATOM 252 CB CYS A 20 4.439 0.354 0.728 1.00 0.00 C ATOM 253 SG CYS A 20 5.674 0.147 -0.598 1.00 0.00 S ATOM 0 H CYS A 20 6.566 0.102 1.980 1.00 0.00 H new ATOM 0 HA CYS A 20 4.951 2.316 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.230 -0.621 1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.508 0.711 0.289 1.00 0.00 H new ATOM 258 N SER A 21 3.168 2.476 3.094 1.00 0.00 N ATOM 259 CA SER A 21 2.137 2.647 4.100 1.00 0.00 C ATOM 260 C SER A 21 0.769 2.742 3.447 1.00 0.00 C ATOM 261 O SER A 21 0.627 3.345 2.382 1.00 0.00 O ATOM 262 CB SER A 21 2.409 3.907 4.914 1.00 0.00 C ATOM 263 OG SER A 21 3.731 3.902 5.428 1.00 0.00 O ATOM 0 H SER A 21 3.349 3.309 2.534 1.00 0.00 H new ATOM 0 HA SER A 21 2.150 1.781 4.762 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.261 4.788 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.696 3.975 5.735 1.00 0.00 H new ATOM 0 HG SER A 21 3.884 4.720 5.945 1.00 0.00 H new ATOM 269 N CYS A 22 -0.231 2.149 4.081 1.00 0.00 N ATOM 270 CA CYS A 22 -1.583 2.175 3.550 1.00 0.00 C ATOM 271 C CYS A 22 -2.117 3.603 3.535 1.00 0.00 C ATOM 272 O CYS A 22 -2.325 4.212 4.583 1.00 0.00 O ATOM 273 CB CYS A 22 -2.500 1.264 4.376 1.00 0.00 C ATOM 274 SG CYS A 22 -4.204 1.128 3.738 1.00 0.00 S ATOM 0 H CYS A 22 -0.131 1.645 4.962 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.563 1.803 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.060 0.268 4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.537 1.638 5.399 1.00 0.00 H new ATOM 279 N THR A 23 -2.322 4.130 2.340 1.00 0.00 N ATOM 280 CA THR A 23 -2.818 5.482 2.171 1.00 0.00 C ATOM 281 C THR A 23 -4.105 5.469 1.357 1.00 0.00 C ATOM 282 O THR A 23 -4.077 5.350 0.133 1.00 0.00 O ATOM 283 CB THR A 23 -1.771 6.363 1.463 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.474 6.120 2.028 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.118 7.838 1.597 1.00 0.00 C ATOM 0 H THR A 23 -2.150 3.635 1.465 1.00 0.00 H new ATOM 0 HA THR A 23 -3.017 5.898 3.159 1.00 0.00 H new ATOM 0 HB THR A 23 -1.766 6.106 0.404 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.160 6.787 1.691 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.363 8.437 1.088 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.093 8.025 1.147 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.147 8.111 2.652 1.00 0.00 H new ATOM 293 N ASP A 24 -5.225 5.571 2.060 1.00 0.00 N ATOM 294 CA ASP A 24 -6.551 5.567 1.448 1.00 0.00 C ATOM 295 C ASP A 24 -6.706 4.432 0.439 1.00 0.00 C ATOM 296 O ASP A 24 -6.897 4.659 -0.754 1.00 0.00 O ATOM 297 CB ASP A 24 -6.885 6.911 0.795 1.00 0.00 C ATOM 298 CG ASP A 24 -8.377 7.047 0.544 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.156 6.951 1.519 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.787 7.216 -0.621 1.00 0.00 O ATOM 0 H ASP A 24 -5.241 5.659 3.076 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.263 5.401 2.257 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.547 7.724 1.437 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.346 7.004 -0.148 1.00 0.00 H new ATOM 305 N LYS A 25 -6.623 3.208 0.952 1.00 0.00 N ATOM 306 CA LYS A 25 -6.769 1.977 0.159 1.00 0.00 C ATOM 307 C LYS A 25 -5.566 1.699 -0.748 1.00 0.00 C ATOM 308 O LYS A 25 -5.529 0.661 -1.405 1.00 0.00 O ATOM 309 CB LYS A 25 -8.052 1.994 -0.694 1.00 0.00 C ATOM 310 CG LYS A 25 -9.310 2.418 0.056 1.00 0.00 C ATOM 311 CD LYS A 25 -9.817 3.757 -0.459 1.00 0.00 C ATOM 312 CE LYS A 25 -10.875 4.361 0.446 1.00 0.00 C ATOM 313 NZ LYS A 25 -11.076 5.806 0.154 1.00 0.00 N ATOM 0 H LYS A 25 -6.450 3.034 1.942 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.831 1.173 0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.903 2.669 -1.537 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.210 0.998 -1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.084 1.660 -0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.097 2.490 1.123 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.980 4.450 -0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.230 3.626 -1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.816 3.827 0.315 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.580 4.236 1.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.676 6.375 0.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.600 6.049 -0.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.093 6.005 0.069 1.00 0.00 H new ATOM 327 N VAL A 26 -4.589 2.595 -0.802 1.00 0.00 N ATOM 328 CA VAL A 26 -3.418 2.371 -1.654 1.00 0.00 C ATOM 329 C VAL A 26 -2.129 2.608 -0.873 1.00 0.00 C ATOM 330 O VAL A 26 -1.959 3.648 -0.254 1.00 0.00 O ATOM 331 CB VAL A 26 -3.432 3.289 -2.900 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.258 2.972 -3.817 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.746 3.162 -3.657 1.00 0.00 C ATOM 0 H VAL A 26 -4.578 3.470 -0.278 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.460 1.334 -1.986 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.335 4.319 -2.557 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.288 3.629 -4.686 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.323 3.126 -3.278 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.322 1.934 -4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.729 3.818 -4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.880 2.130 -3.982 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.571 3.447 -3.004 1.00 0.00 H new ATOM 343 N CYS A 27 -1.222 1.645 -0.889 1.00 0.00 N ATOM 344 CA CYS A 27 0.031 1.795 -0.159 1.00 0.00 C ATOM 345 C CYS A 27 1.052 2.635 -0.927 1.00 0.00 C ATOM 346 O CYS A 27 1.359 2.371 -2.094 1.00 0.00 O ATOM 347 CB CYS A 27 0.603 0.429 0.215 1.00 0.00 C ATOM 348 SG CYS A 27 -0.218 -0.313 1.664 1.00 0.00 S ATOM 0 H CYS A 27 -1.324 0.763 -1.391 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.191 2.338 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.506 -0.245 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.669 0.531 0.420 1.00 0.00 H new ATOM 353 N TYR A 28 1.578 3.651 -0.247 1.00 0.00 N ATOM 354 CA TYR A 28 2.570 4.548 -0.822 1.00 0.00 C ATOM 355 C TYR A 28 3.910 4.360 -0.134 1.00 0.00 C ATOM 356 O TYR A 28 3.976 4.132 1.072 1.00 0.00 O ATOM 357 CB TYR A 28 2.154 6.017 -0.679 1.00 0.00 C ATOM 358 CG TYR A 28 1.028 6.464 -1.590 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.134 5.718 -1.728 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.134 7.648 -2.309 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.156 6.136 -2.556 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.116 8.073 -3.139 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.028 7.313 -3.260 1.00 0.00 C ATOM 364 OH TYR A 28 -2.044 7.730 -4.086 1.00 0.00 O ATOM 0 H TYR A 28 1.327 3.873 0.716 1.00 0.00 H new ATOM 0 HA TYR A 28 2.649 4.303 -1.881 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.855 6.194 0.354 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.025 6.644 -0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.240 4.795 -1.178 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.028 8.246 -2.217 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.053 5.542 -2.652 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.215 8.996 -3.691 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.795 8.579 -4.507 1.00 0.00 H new ATOM 374 N LEU A 29 4.965 4.489 -0.901 1.00 0.00 N ATOM 375 CA LEU A 29 6.317 4.368 -0.399 1.00 0.00 C ATOM 376 C LEU A 29 6.825 5.747 -0.039 1.00 0.00 C ATOM 377 O LEU A 29 7.483 6.412 -0.847 1.00 0.00 O ATOM 378 CB LEU A 29 7.236 3.716 -1.437 1.00 0.00 C ATOM 379 CG LEU A 29 8.672 3.458 -0.976 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.696 2.486 0.193 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.511 2.927 -2.128 1.00 0.00 C ATOM 0 H LEU A 29 4.912 4.683 -1.901 1.00 0.00 H new ATOM 0 HA LEU A 29 6.315 3.729 0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.795 2.767 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.266 4.353 -2.321 1.00 0.00 H new ATOM 0 HG LEU A 29 9.100 4.403 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.727 2.317 0.505 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.129 2.904 1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.249 1.540 -0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.530 2.748 -1.784 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.082 1.993 -2.491 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.524 3.658 -2.936 1.00 0.00 H new ATOM 393 N ASN A 30 6.476 6.173 1.170 1.00 0.00 N ATOM 394 CA ASN A 30 6.860 7.481 1.702 1.00 0.00 C ATOM 395 C ASN A 30 6.620 8.600 0.695 1.00 0.00 C ATOM 396 O ASN A 30 7.350 9.587 0.662 1.00 0.00 O ATOM 397 CB ASN A 30 8.329 7.463 2.123 1.00 0.00 C ATOM 398 CG ASN A 30 8.590 6.504 3.270 1.00 0.00 C ATOM 399 OD1 ASN A 30 8.087 6.689 4.374 1.00 0.00 O ATOM 400 ND2 ASN A 30 9.369 5.463 3.011 1.00 0.00 N ATOM 0 H ASN A 30 5.914 5.618 1.816 1.00 0.00 H new ATOM 0 HA ASN A 30 6.232 7.680 2.570 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.945 7.181 1.269 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.632 8.468 2.417 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.569 4.781 3.743 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.769 5.344 2.080 1.00 0.00 H new