USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -120:sc= -0.307 (180deg=-1.86!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc=-0.00968 X(o=-0.0097,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.101 X(o=-0.1,f=-0.075) USER MOD Single : A 14 HIS : no HD1:sc=-0.00572 X(o=-0.0057,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0125 (180deg=-0.179) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -52:sc= 0.157 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.175 -3.100 -3.005 1.00 42.51 N ATOM 2 CA GLY A 1 2.310 -1.993 -3.934 1.00 31.30 C ATOM 3 C GLY A 1 0.990 -1.295 -4.200 1.00 75.51 C ATOM 4 O GLY A 1 0.104 -1.854 -4.845 1.00 51.03 O ATOM 0 H1 GLY A 1 3.104 -3.544 -2.856 1.00 42.51 H new ATOM 0 H2 GLY A 1 1.810 -2.749 -2.097 1.00 42.51 H new ATOM 0 H3 GLY A 1 1.514 -3.802 -3.395 1.00 42.51 H new ATOM 0 HA2 GLY A 1 3.024 -1.273 -3.535 1.00 31.30 H new ATOM 0 HA3 GLY A 1 2.719 -2.360 -4.875 1.00 31.30 H new ATOM 10 N TYR A 2 0.859 -0.071 -3.702 1.00 45.15 N ATOM 11 CA TYR A 2 -0.364 0.702 -3.886 1.00 71.14 C ATOM 12 C TYR A 2 -0.177 1.768 -4.961 1.00 71.42 C ATOM 13 O TYR A 2 0.826 2.484 -4.975 1.00 21.53 O ATOM 14 CB TYR A 2 -0.780 1.358 -2.568 1.00 0.31 C ATOM 15 CG TYR A 2 -2.257 1.672 -2.488 1.00 11.25 C ATOM 16 CD1 TYR A 2 -3.210 0.692 -2.735 1.00 1.14 C ATOM 17 CD2 TYR A 2 -2.699 2.949 -2.165 1.00 52.12 C ATOM 18 CE1 TYR A 2 -4.560 0.975 -2.665 1.00 52.24 C ATOM 19 CE2 TYR A 2 -4.048 3.241 -2.090 1.00 63.30 C ATOM 20 CZ TYR A 2 -4.974 2.250 -2.342 1.00 74.30 C ATOM 21 OH TYR A 2 -6.318 2.536 -2.268 1.00 32.24 O ATOM 0 H TYR A 2 1.584 0.408 -3.168 1.00 45.15 H new ATOM 0 HA TYR A 2 -1.151 0.020 -4.209 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -0.512 0.698 -1.743 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -0.213 2.280 -2.436 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -2.890 -0.308 -2.986 1.00 1.14 H new ATOM 0 HD2 TYR A 2 -1.976 3.727 -1.969 1.00 52.12 H new ATOM 0 HE1 TYR A 2 -5.288 0.202 -2.862 1.00 52.24 H new ATOM 0 HE2 TYR A 2 -4.375 4.238 -1.836 1.00 63.30 H new ATOM 0 HH TYR A 2 -6.439 3.478 -2.028 1.00 32.24 H new ATOM 31 N CYS A 3 -1.150 1.869 -5.860 1.00 72.33 N ATOM 32 CA CYS A 3 -1.096 2.847 -6.940 1.00 43.33 C ATOM 33 C CYS A 3 -2.492 3.127 -7.490 1.00 43.21 C ATOM 34 O CYS A 3 -3.389 2.292 -7.388 1.00 42.34 O ATOM 35 CB CYS A 3 -0.183 2.348 -8.062 1.00 55.12 C ATOM 36 SG CYS A 3 -0.519 0.637 -8.589 1.00 33.24 S ATOM 0 H CYS A 3 -1.986 1.285 -5.862 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.691 3.775 -6.537 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.288 3.009 -8.922 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.853 2.418 -7.731 1.00 55.12 H new ATOM 41 N ALA A 4 -2.664 4.308 -8.075 1.00 13.20 N ATOM 42 CA ALA A 4 -3.949 4.697 -8.644 1.00 44.14 C ATOM 43 C ALA A 4 -4.098 4.179 -10.069 1.00 41.44 C ATOM 44 O ALA A 4 -3.107 3.934 -10.757 1.00 21.54 O ATOM 45 CB ALA A 4 -4.103 6.210 -8.611 1.00 44.33 C ATOM 0 H ALA A 4 -1.931 5.011 -8.167 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.737 4.249 -8.039 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.067 6.487 -9.039 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.050 6.559 -7.580 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.303 6.670 -9.191 1.00 44.33 H new ATOM 51 N GLU A 5 -5.341 4.013 -10.508 1.00 12.14 N ATOM 52 CA GLU A 5 -5.618 3.522 -11.853 1.00 52.13 C ATOM 53 C GLU A 5 -6.157 4.640 -12.741 1.00 43.43 C ATOM 54 O GLU A 5 -6.338 5.773 -12.291 1.00 3.31 O ATOM 55 CB GLU A 5 -6.622 2.368 -11.802 1.00 55.21 C ATOM 56 CG GLU A 5 -6.031 1.071 -11.275 1.00 31.41 C ATOM 57 CD GLU A 5 -7.079 -0.006 -11.072 1.00 24.33 C ATOM 58 OE1 GLU A 5 -8.226 0.189 -11.525 1.00 0.02 O ATOM 59 OE2 GLU A 5 -6.751 -1.046 -10.461 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.173 4.211 -9.952 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.682 3.162 -12.280 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.463 2.657 -11.172 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.018 2.197 -12.803 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.275 0.710 -11.973 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.526 1.264 -10.329 1.00 31.41 H new ATOM 66 N LYS A 6 -6.412 4.314 -14.003 1.00 53.43 N ATOM 67 CA LYS A 6 -6.930 5.289 -14.956 1.00 22.21 C ATOM 68 C LYS A 6 -8.214 5.927 -14.436 1.00 10.44 C ATOM 69 O LYS A 6 -9.202 5.240 -14.182 1.00 72.14 O ATOM 70 CB LYS A 6 -7.190 4.622 -16.309 1.00 73.14 C ATOM 71 CG LYS A 6 -7.097 5.578 -17.485 1.00 4.13 C ATOM 72 CD LYS A 6 -7.251 4.848 -18.809 1.00 53.41 C ATOM 73 CE LYS A 6 -8.697 4.448 -19.059 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.016 3.122 -18.461 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.268 3.381 -14.390 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.181 6.071 -15.082 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.472 3.814 -16.450 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -8.181 4.169 -16.297 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -7.870 6.341 -17.397 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.137 6.093 -17.462 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -6.903 5.487 -19.621 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -6.621 3.959 -18.811 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.361 5.204 -18.640 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.885 4.417 -20.132 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -9.320 2.467 -19.210 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -8.171 2.741 -17.990 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.781 3.230 -17.765 1.00 73.04 H new ATOM 88 N GLY A 7 -8.193 7.248 -14.282 1.00 65.54 N ATOM 89 CA GLY A 7 -9.362 7.956 -13.794 1.00 35.34 C ATOM 90 C GLY A 7 -9.338 8.150 -12.292 1.00 65.24 C ATOM 91 O GLY A 7 -10.032 9.018 -11.760 1.00 13.33 O ATOM 0 H GLY A 7 -7.388 7.840 -14.486 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.423 8.929 -14.282 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.260 7.403 -14.071 1.00 35.34 H new ATOM 95 N ILE A 8 -8.540 7.339 -11.605 1.00 53.05 N ATOM 96 CA ILE A 8 -8.430 7.425 -10.154 1.00 25.51 C ATOM 97 C ILE A 8 -7.576 8.618 -9.737 1.00 21.01 C ATOM 98 O ILE A 8 -6.348 8.575 -9.819 1.00 10.01 O ATOM 99 CB ILE A 8 -7.823 6.141 -9.558 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.645 4.921 -9.979 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.754 6.243 -8.042 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.088 4.977 -9.526 1.00 31.12 C ATOM 0 H ILE A 8 -7.960 6.615 -12.030 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.441 7.552 -9.768 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.809 6.023 -9.941 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.617 4.832 -11.065 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.180 4.022 -9.573 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.323 5.328 -7.635 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.132 7.093 -7.762 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.758 6.381 -7.641 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.609 4.080 -9.860 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.126 5.035 -8.438 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.570 5.857 -9.953 1.00 31.12 H new ATOM 114 N LYS A 9 -8.234 9.682 -9.289 1.00 24.43 N ATOM 115 CA LYS A 9 -7.536 10.886 -8.855 1.00 63.34 C ATOM 116 C LYS A 9 -6.535 10.568 -7.750 1.00 64.35 C ATOM 117 O LYS A 9 -6.838 9.821 -6.820 1.00 64.23 O ATOM 118 CB LYS A 9 -8.539 11.932 -8.362 1.00 13.33 C ATOM 119 CG LYS A 9 -9.251 12.669 -9.484 1.00 43.05 C ATOM 120 CD LYS A 9 -10.682 13.014 -9.106 1.00 53.10 C ATOM 121 CE LYS A 9 -11.548 13.229 -10.338 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.999 13.154 -10.016 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.250 9.735 -9.217 1.00 24.43 H new ATOM 0 HA LYS A 9 -6.991 11.287 -9.710 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.281 11.442 -7.732 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.018 12.656 -7.736 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.707 13.583 -9.723 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.250 12.053 -10.383 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.103 12.212 -8.500 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.690 13.915 -8.493 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -11.323 14.202 -10.775 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.303 12.478 -11.089 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -13.555 13.306 -10.882 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -13.219 12.217 -9.623 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -13.238 13.887 -9.318 1.00 32.34 H new ATOM 136 N CYS A 10 -5.340 11.140 -7.858 1.00 32.15 N ATOM 137 CA CYS A 10 -4.293 10.917 -6.869 1.00 13.41 C ATOM 138 C CYS A 10 -3.801 12.242 -6.290 1.00 5.45 C ATOM 139 O CYS A 10 -3.599 13.213 -7.020 1.00 62.30 O ATOM 140 CB CYS A 10 -3.123 10.156 -7.495 1.00 31.41 C ATOM 141 SG CYS A 10 -2.551 10.845 -9.080 1.00 21.53 S ATOM 0 H CYS A 10 -5.073 11.762 -8.621 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.714 10.320 -6.060 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.290 10.150 -6.792 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.419 9.118 -7.648 1.00 31.41 H new ATOM 146 N HIS A 11 -3.611 12.272 -4.975 1.00 42.42 N ATOM 147 CA HIS A 11 -3.141 13.476 -4.299 1.00 71.02 C ATOM 148 C HIS A 11 -1.624 13.454 -4.140 1.00 41.55 C ATOM 149 O HIS A 11 -0.939 14.415 -4.490 1.00 55.20 O ATOM 150 CB HIS A 11 -3.807 13.609 -2.929 1.00 11.35 C ATOM 151 CG HIS A 11 -5.140 14.290 -2.976 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.702 14.921 -1.885 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.023 14.439 -3.990 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.873 15.427 -2.226 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.092 15.149 -3.498 1.00 31.32 N ATOM 0 H HIS A 11 -3.775 11.477 -4.357 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.411 14.336 -4.912 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.930 12.616 -2.496 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.146 14.167 -2.265 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.909 14.069 -4.998 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.538 15.975 -1.575 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.920 15.418 -4.029 1.00 31.32 H new ATOM 163 N ASN A 12 -1.106 12.351 -3.609 1.00 53.42 N ATOM 164 CA ASN A 12 0.331 12.204 -3.403 1.00 34.40 C ATOM 165 C ASN A 12 0.815 10.842 -3.891 1.00 30.21 C ATOM 166 O ASN A 12 1.984 10.492 -3.726 1.00 3.20 O ATOM 167 CB ASN A 12 0.675 12.379 -1.922 1.00 60.31 C ATOM 168 CG ASN A 12 -0.100 13.513 -1.278 1.00 4.41 C ATOM 169 OD1 ASN A 12 0.319 14.669 -1.323 1.00 15.32 O ATOM 170 ND2 ASN A 12 -1.237 13.185 -0.675 1.00 31.33 N ATOM 0 H ASN A 12 -1.659 11.546 -3.314 1.00 53.42 H new ATOM 0 HA ASN A 12 0.836 12.977 -3.981 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.464 11.451 -1.391 1.00 60.31 H new ATOM 0 HB3 ASN A 12 1.743 12.569 -1.820 1.00 60.31 H new ATOM 0 HD21 ASN A 12 -1.802 13.905 -0.224 1.00 31.33 H new ATOM 0 HD22 ASN A 12 -1.546 12.213 -0.663 1.00 31.33 H new ATOM 177 N ILE A 13 -0.093 10.080 -4.493 1.00 62.34 N ATOM 178 CA ILE A 13 0.242 8.758 -5.008 1.00 4.52 C ATOM 179 C ILE A 13 0.410 8.784 -6.523 1.00 72.33 C ATOM 180 O ILE A 13 -0.123 9.661 -7.202 1.00 32.32 O ATOM 181 CB ILE A 13 -0.835 7.721 -4.639 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.322 6.304 -4.901 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.111 7.981 -5.424 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.068 5.239 -4.130 1.00 23.52 C ATOM 0 H ILE A 13 -1.065 10.355 -4.636 1.00 62.34 H new ATOM 0 HA ILE A 13 1.186 8.469 -4.546 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.059 7.815 -3.576 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.399 6.090 -5.967 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.735 6.255 -4.641 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.863 7.240 -5.152 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.484 8.978 -5.192 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.902 7.911 -6.492 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.650 4.260 -4.365 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.970 5.428 -3.061 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.122 5.260 -4.407 1.00 23.52 H new ATOM 196 N HIS A 14 1.153 7.813 -7.047 1.00 34.25 N ATOM 197 CA HIS A 14 1.389 7.723 -8.484 1.00 73.30 C ATOM 198 C HIS A 14 0.532 6.626 -9.107 1.00 40.11 C ATOM 199 O HIS A 14 0.148 5.667 -8.436 1.00 51.13 O ATOM 200 CB HIS A 14 2.868 7.453 -8.763 1.00 72.22 C ATOM 201 CG HIS A 14 3.775 8.552 -8.303 1.00 52.12 C ATOM 202 ND1 HIS A 14 5.115 8.360 -8.037 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.529 9.860 -8.062 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.654 9.504 -7.652 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.712 10.430 -7.659 1.00 71.45 N ATOM 0 H HIS A 14 1.601 7.079 -6.499 1.00 34.25 H new ATOM 0 HA HIS A 14 1.111 8.676 -8.934 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.158 6.524 -8.272 1.00 72.22 H new ATOM 0 HB3 HIS A 14 3.006 7.304 -9.834 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.579 10.363 -8.167 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.688 9.656 -7.379 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.842 11.410 -7.406 1.00 71.45 H new ATOM 213 N CYS A 15 0.235 6.773 -10.393 1.00 34.01 N ATOM 214 CA CYS A 15 -0.578 5.795 -11.108 1.00 30.12 C ATOM 215 C CYS A 15 0.241 4.554 -11.451 1.00 53.45 C ATOM 216 O CYS A 15 1.446 4.639 -11.695 1.00 43.32 O ATOM 217 CB CYS A 15 -1.149 6.412 -12.386 1.00 74.22 C ATOM 218 SG CYS A 15 -1.941 8.034 -12.138 1.00 33.34 S ATOM 0 H CYS A 15 0.545 7.560 -10.963 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.400 5.498 -10.457 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.346 6.519 -13.115 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.879 5.725 -12.814 1.00 74.22 H new ATOM 223 N CYS A 16 -0.419 3.402 -11.469 1.00 71.44 N ATOM 224 CA CYS A 16 0.245 2.143 -11.783 1.00 71.12 C ATOM 225 C CYS A 16 0.921 2.209 -13.149 1.00 21.02 C ATOM 226 O CYS A 16 0.778 3.193 -13.876 1.00 51.14 O ATOM 227 CB CYS A 16 -0.762 0.991 -11.755 1.00 75.41 C ATOM 228 SG CYS A 16 -1.720 0.878 -10.210 1.00 50.24 S ATOM 0 H CYS A 16 -1.415 3.314 -11.269 1.00 71.44 H new ATOM 0 HA CYS A 16 1.011 1.967 -11.027 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.453 1.106 -12.590 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.229 0.053 -11.909 1.00 75.41 H new ATOM 233 N SER A 17 1.657 1.158 -13.491 1.00 65.23 N ATOM 234 CA SER A 17 2.358 1.097 -14.768 1.00 11.12 C ATOM 235 C SER A 17 1.400 1.356 -15.927 1.00 42.44 C ATOM 236 O SER A 17 0.247 0.927 -15.901 1.00 2.52 O ATOM 237 CB SER A 17 3.031 -0.266 -14.942 1.00 40.10 C ATOM 238 OG SER A 17 4.204 -0.159 -15.729 1.00 74.44 O ATOM 0 H SER A 17 1.784 0.336 -12.901 1.00 65.23 H new ATOM 0 HA SER A 17 3.123 1.874 -14.771 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.281 -0.679 -13.965 1.00 40.10 H new ATOM 0 HB3 SER A 17 2.336 -0.961 -15.413 1.00 40.10 H new ATOM 0 HG SER A 17 4.616 -1.043 -15.824 1.00 74.44 H new ATOM 244 N GLY A 18 1.886 2.062 -16.943 1.00 33.02 N ATOM 245 CA GLY A 18 1.061 2.366 -18.098 1.00 44.11 C ATOM 246 C GLY A 18 0.418 3.736 -18.006 1.00 74.43 C ATOM 247 O GLY A 18 0.157 4.376 -19.025 1.00 64.43 O ATOM 0 H GLY A 18 2.837 2.429 -16.987 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.671 2.314 -19.000 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.283 1.609 -18.195 1.00 44.11 H new ATOM 251 N LEU A 19 0.161 4.185 -16.783 1.00 24.11 N ATOM 252 CA LEU A 19 -0.457 5.489 -16.561 1.00 60.22 C ATOM 253 C LEU A 19 0.500 6.430 -15.839 1.00 32.32 C ATOM 254 O LEU A 19 1.457 5.990 -15.199 1.00 42.01 O ATOM 255 CB LEU A 19 -1.746 5.332 -15.751 1.00 14.23 C ATOM 256 CG LEU A 19 -2.739 4.289 -16.264 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.533 3.696 -15.111 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.672 4.903 -17.298 1.00 41.13 C ATOM 0 H LEU A 19 0.370 3.667 -15.930 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.696 5.921 -17.533 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.478 5.076 -14.726 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.250 6.298 -15.717 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.178 3.486 -16.743 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.235 2.956 -15.495 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.851 3.219 -14.407 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.083 4.488 -14.603 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.372 4.146 -17.652 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.226 5.726 -16.845 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -3.088 5.278 -18.138 1.00 41.13 H new ATOM 270 N THR A 20 0.235 7.729 -15.941 1.00 60.22 N ATOM 271 CA THR A 20 1.073 8.733 -15.297 1.00 72.20 C ATOM 272 C THR A 20 0.229 9.734 -14.517 1.00 12.50 C ATOM 273 O THR A 20 -0.767 10.251 -15.024 1.00 35.11 O ATOM 274 CB THR A 20 1.932 9.493 -16.325 1.00 60.35 C ATOM 275 OG1 THR A 20 2.762 8.575 -17.046 1.00 31.33 O ATOM 276 CG2 THR A 20 2.799 10.538 -15.640 1.00 54.11 C ATOM 0 H THR A 20 -0.554 8.110 -16.464 1.00 60.22 H new ATOM 0 HA THR A 20 1.730 8.202 -14.609 1.00 72.20 H new ATOM 0 HB THR A 20 1.262 9.999 -17.020 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.303 9.067 -17.698 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.396 11.061 -16.387 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.163 11.253 -15.118 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.460 10.050 -14.924 1.00 54.11 H new ATOM 284 N CYS A 21 0.632 10.005 -13.280 1.00 62.33 N ATOM 285 CA CYS A 21 -0.087 10.945 -12.429 1.00 53.03 C ATOM 286 C CYS A 21 0.118 12.379 -12.909 1.00 53.45 C ATOM 287 O CYS A 21 1.019 13.078 -12.446 1.00 43.23 O ATOM 288 CB CYS A 21 0.378 10.810 -10.978 1.00 22.12 C ATOM 289 SG CYS A 21 -0.800 11.470 -9.756 1.00 24.43 S ATOM 0 H CYS A 21 1.454 9.586 -12.844 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.150 10.709 -12.486 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.558 9.757 -10.762 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.331 11.326 -10.864 1.00 22.12 H new ATOM 294 N LYS A 22 -0.725 12.812 -13.841 1.00 73.52 N ATOM 295 CA LYS A 22 -0.639 14.162 -14.383 1.00 72.41 C ATOM 296 C LYS A 22 -1.586 15.105 -13.648 1.00 64.04 C ATOM 297 O LYS A 22 -2.648 14.694 -13.179 1.00 15.52 O ATOM 298 CB LYS A 22 -0.969 14.155 -15.878 1.00 23.13 C ATOM 299 CG LYS A 22 0.042 13.397 -16.720 1.00 50.55 C ATOM 300 CD LYS A 22 -0.388 13.323 -18.175 1.00 32.32 C ATOM 301 CE LYS A 22 0.799 13.078 -19.095 1.00 23.25 C ATOM 302 NZ LYS A 22 1.671 14.280 -19.207 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.476 12.246 -14.237 1.00 73.52 H new ATOM 0 HA LYS A 22 0.382 14.518 -14.243 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -1.954 13.712 -16.022 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.027 15.184 -16.234 1.00 23.13 H new ATOM 0 HG2 LYS A 22 1.014 13.886 -16.651 1.00 50.55 H new ATOM 0 HG3 LYS A 22 0.164 12.389 -16.324 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -1.118 12.523 -18.300 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -0.883 14.252 -18.457 1.00 32.32 H new ATOM 0 HE2 LYS A 22 1.384 12.239 -18.718 1.00 23.25 H new ATOM 0 HE3 LYS A 22 0.439 12.797 -20.085 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 2.299 14.178 -20.029 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 1.080 15.128 -19.326 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 2.243 14.375 -18.344 1.00 52.21 H new ATOM 316 N CYS A 23 -1.196 16.371 -13.551 1.00 43.22 N ATOM 317 CA CYS A 23 -2.009 17.373 -12.874 1.00 72.34 C ATOM 318 C CYS A 23 -2.087 18.656 -13.696 1.00 50.21 C ATOM 319 O CYS A 23 -1.085 19.345 -13.890 1.00 42.52 O ATOM 320 CB CYS A 23 -1.435 17.676 -11.488 1.00 75.34 C ATOM 321 SG CYS A 23 -1.755 16.378 -10.251 1.00 44.34 S ATOM 0 H CYS A 23 -0.320 16.728 -13.933 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.016 16.972 -12.762 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.358 17.821 -11.576 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.855 18.616 -11.130 1.00 75.34 H new ATOM 326 N LYS A 24 -3.285 18.974 -14.177 1.00 71.31 N ATOM 327 CA LYS A 24 -3.496 20.173 -14.975 1.00 64.23 C ATOM 328 C LYS A 24 -4.228 21.242 -14.170 1.00 23.40 C ATOM 329 O LYS A 24 -5.454 21.235 -14.079 1.00 51.42 O ATOM 330 CB LYS A 24 -4.294 19.837 -16.238 1.00 64.25 C ATOM 331 CG LYS A 24 -4.248 20.926 -17.296 1.00 44.21 C ATOM 332 CD LYS A 24 -3.023 20.788 -18.184 1.00 42.33 C ATOM 333 CE LYS A 24 -3.109 19.553 -19.066 1.00 52.03 C ATOM 334 NZ LYS A 24 -2.262 19.681 -20.284 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.125 18.415 -14.027 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.519 20.563 -15.262 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.909 18.911 -16.665 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.333 19.653 -15.963 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -5.149 20.879 -17.907 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -4.241 21.903 -16.814 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -2.923 21.676 -18.808 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -2.128 20.732 -17.564 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -2.796 18.678 -18.497 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -4.146 19.388 -19.360 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -2.348 18.819 -20.859 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -2.576 20.501 -20.841 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -1.269 19.813 -20.004 1.00 44.35 H new ATOM 348 N GLY A 25 -3.466 22.164 -13.587 1.00 2.54 N ATOM 349 CA GLY A 25 -4.059 23.227 -12.797 1.00 72.10 C ATOM 350 C GLY A 25 -4.300 22.814 -11.358 1.00 43.54 C ATOM 351 O GLY A 25 -3.355 22.589 -10.604 1.00 22.30 O ATOM 0 H GLY A 25 -2.448 22.193 -13.648 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.405 24.099 -12.817 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -5.004 23.527 -13.249 1.00 72.10 H new ATOM 355 N SER A 26 -5.570 22.718 -10.978 1.00 40.11 N ATOM 356 CA SER A 26 -5.933 22.336 -9.617 1.00 52.30 C ATOM 357 C SER A 26 -6.589 20.959 -9.597 1.00 21.41 C ATOM 358 O SER A 26 -7.362 20.641 -8.692 1.00 71.42 O ATOM 359 CB SER A 26 -6.877 23.374 -9.008 1.00 12.41 C ATOM 360 OG SER A 26 -6.912 23.265 -7.597 1.00 74.25 O ATOM 0 H SER A 26 -6.364 22.899 -11.592 1.00 40.11 H new ATOM 0 HA SER A 26 -5.021 22.293 -9.022 1.00 52.30 H new ATOM 0 HB2 SER A 26 -6.552 24.375 -9.291 1.00 12.41 H new ATOM 0 HB3 SER A 26 -7.881 23.239 -9.411 1.00 12.41 H new ATOM 0 HG SER A 26 -7.096 22.336 -7.345 1.00 74.25 H new ATOM 366 N SER A 27 -6.277 20.146 -10.601 1.00 31.30 N ATOM 367 CA SER A 27 -6.839 18.805 -10.701 1.00 43.10 C ATOM 368 C SER A 27 -5.734 17.759 -10.810 1.00 11.43 C ATOM 369 O SER A 27 -4.646 18.039 -11.313 1.00 1.23 O ATOM 370 CB SER A 27 -7.769 18.708 -11.913 1.00 65.12 C ATOM 371 OG SER A 27 -9.079 19.138 -11.585 1.00 30.54 O ATOM 0 H SER A 27 -5.638 20.393 -11.357 1.00 31.30 H new ATOM 0 HA SER A 27 -7.412 18.610 -9.795 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.376 19.317 -12.727 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.799 17.679 -12.271 1.00 65.12 H new ATOM 0 HG SER A 27 -9.654 19.068 -12.376 1.00 30.54 H new ATOM 377 N CYS A 28 -6.021 16.552 -10.333 1.00 21.43 N ATOM 378 CA CYS A 28 -5.053 15.463 -10.374 1.00 54.41 C ATOM 379 C CYS A 28 -5.732 14.144 -10.733 1.00 72.55 C ATOM 380 O CYS A 28 -6.427 13.547 -9.911 1.00 51.42 O ATOM 381 CB CYS A 28 -4.342 15.332 -9.026 1.00 40.22 C ATOM 382 SG CYS A 28 -3.134 16.653 -8.691 1.00 54.31 S ATOM 0 H CYS A 28 -6.917 16.304 -9.913 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.317 15.695 -11.144 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.089 15.328 -8.232 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.832 14.370 -8.989 1.00 40.22 H new ATOM 387 N VAL A 29 -5.528 13.696 -11.968 1.00 54.31 N ATOM 388 CA VAL A 29 -6.119 12.449 -12.436 1.00 63.51 C ATOM 389 C VAL A 29 -5.124 11.648 -13.269 1.00 11.25 C ATOM 390 O VAL A 29 -4.234 12.213 -13.906 1.00 72.41 O ATOM 391 CB VAL A 29 -7.384 12.707 -13.276 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.026 13.402 -14.580 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.122 11.404 -13.542 1.00 25.33 C ATOM 0 H VAL A 29 -4.958 14.179 -12.662 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.391 11.876 -11.550 1.00 63.51 H new ATOM 0 HB VAL A 29 -8.046 13.364 -12.712 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.932 13.576 -15.160 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.545 14.356 -14.364 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.344 12.773 -15.152 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.013 11.605 -14.137 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.470 10.721 -14.086 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.413 10.951 -12.594 1.00 25.33 H new ATOM 403 N CYS A 30 -5.281 10.329 -13.262 1.00 53.41 N ATOM 404 CA CYS A 30 -4.398 9.448 -14.016 1.00 41.30 C ATOM 405 C CYS A 30 -4.721 9.500 -15.506 1.00 25.25 C ATOM 406 O CYS A 30 -5.886 9.448 -15.901 1.00 21.13 O ATOM 407 CB CYS A 30 -4.518 8.011 -13.506 1.00 21.42 C ATOM 408 SG CYS A 30 -3.931 7.777 -11.797 1.00 35.13 S ATOM 0 H CYS A 30 -6.013 9.846 -12.741 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.374 9.792 -13.872 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.561 7.701 -13.566 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.952 7.354 -14.166 1.00 21.42 H new ATOM 413 N ARG A 31 -3.683 9.602 -16.329 1.00 40.45 N ATOM 414 CA ARG A 31 -3.855 9.662 -17.775 1.00 64.32 C ATOM 415 C ARG A 31 -2.755 8.881 -18.487 1.00 34.10 C ATOM 416 O ARG A 31 -1.586 8.949 -18.107 1.00 65.24 O ATOM 417 CB ARG A 31 -3.856 11.116 -18.251 1.00 12.21 C ATOM 418 CG ARG A 31 -5.052 11.916 -17.764 1.00 50.23 C ATOM 419 CD ARG A 31 -6.340 11.448 -18.422 1.00 54.31 C ATOM 420 NE ARG A 31 -6.301 11.601 -19.874 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.296 11.243 -20.678 1.00 3.55 C ATOM 422 NH1 ARG A 31 -8.404 10.717 -20.173 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.185 11.414 -21.989 1.00 55.12 N ATOM 0 H ARG A 31 -2.712 9.645 -16.018 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.815 9.207 -18.020 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -2.942 11.602 -17.910 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.838 11.133 -19.341 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.139 11.820 -16.682 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -4.896 12.973 -17.979 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.515 10.401 -18.173 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.179 12.016 -18.020 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.464 12.005 -20.294 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -8.493 10.587 -19.165 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -9.167 10.443 -20.792 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -6.335 11.821 -22.380 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -7.949 11.139 -22.606 1.00 55.12 H new ATOM 437 N LYS A 32 -3.136 8.141 -19.523 1.00 34.25 N ATOM 438 CA LYS A 32 -2.183 7.349 -20.290 1.00 41.02 C ATOM 439 C LYS A 32 -1.009 8.207 -20.752 1.00 2.35 C ATOM 440 O LYS A 32 -0.284 7.837 -21.676 1.00 4.25 O ATOM 441 CB LYS A 32 -2.871 6.714 -21.499 1.00 14.22 C ATOM 442 CG LYS A 32 -3.573 5.405 -21.183 1.00 2.32 C ATOM 443 CD LYS A 32 -2.606 4.232 -21.220 1.00 65.34 C ATOM 444 CE LYS A 32 -3.336 2.914 -21.427 1.00 72.13 C ATOM 445 NZ LYS A 32 -4.035 2.466 -20.191 1.00 63.44 N1+ ATOM 0 H LYS A 32 -4.100 8.074 -19.851 1.00 34.25 H new ATOM 0 HA LYS A 32 -1.801 6.560 -19.642 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -3.598 7.418 -21.903 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -2.129 6.539 -22.278 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -4.034 5.467 -20.197 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -4.376 5.239 -21.901 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -1.884 4.379 -22.023 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -2.042 4.194 -20.288 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -4.060 3.023 -22.234 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -2.624 2.150 -21.739 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -4.520 1.564 -20.374 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -3.341 2.337 -19.427 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -4.733 3.183 -19.907 1.00 63.44 H new TER 459 LYS A 32