USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 215 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 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.098 (180deg=-0.11) USER MOD Single : A 4 SER OG : rot 38:sc= 0.0822 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -56:sc= 0.361 USER MOD Single : A 13 THR OG1 : rot -107:sc= 1 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -3.57! C(o=-3.6!,f=-5.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.73 K(o=-1.7,f=-0.029) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 42:sc= 0.0678 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.568 2.719 -4.381 1.00 0.00 N ATOM 2 CA CYS A 1 4.081 1.358 -4.476 1.00 0.00 C ATOM 3 C CYS A 1 3.410 0.609 -5.618 1.00 0.00 C ATOM 4 O CYS A 1 3.738 -0.542 -5.895 1.00 0.00 O ATOM 5 CB CYS A 1 3.858 0.613 -3.160 1.00 0.00 C ATOM 6 SG CYS A 1 4.647 1.410 -1.727 1.00 0.00 S ATOM 0 H3 CYS A 1 3.150 2.868 -3.440 1.00 0.00 H new ATOM 0 HA CYS A 1 5.151 1.410 -4.676 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.787 0.532 -2.975 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.243 -0.402 -3.258 1.00 0.00 H new ATOM 11 N GLY A 2 2.476 1.280 -6.282 1.00 0.00 N ATOM 12 CA GLY A 2 1.773 0.667 -7.398 1.00 0.00 C ATOM 13 C GLY A 2 0.888 -0.487 -6.963 1.00 0.00 C ATOM 14 O GLY A 2 0.801 -1.506 -7.642 1.00 0.00 O ATOM 0 H GLY A 2 2.192 2.236 -6.069 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.163 1.420 -7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.499 0.309 -8.128 1.00 0.00 H new ATOM 18 N GLU A 3 0.226 -0.311 -5.832 1.00 0.00 N ATOM 19 CA GLU A 3 -0.669 -1.317 -5.285 1.00 0.00 C ATOM 20 C GLU A 3 -1.813 -0.607 -4.574 1.00 0.00 C ATOM 21 O GLU A 3 -1.648 0.527 -4.118 1.00 0.00 O ATOM 22 CB GLU A 3 0.086 -2.248 -4.324 1.00 0.00 C ATOM 23 CG GLU A 3 -0.776 -3.345 -3.718 1.00 0.00 C ATOM 24 CD GLU A 3 0.010 -4.307 -2.847 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.748 -3.844 -1.953 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.125 -5.527 -3.035 1.00 0.00 O ATOM 0 H GLU A 3 0.294 0.535 -5.266 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.068 -1.937 -6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.918 -2.707 -4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.515 -1.651 -3.519 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.568 -2.890 -3.123 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.260 -3.903 -4.520 1.00 0.00 H new ATOM 33 N SER A 4 -2.974 -1.238 -4.505 1.00 0.00 N ATOM 34 CA SER A 4 -4.118 -0.615 -3.869 1.00 0.00 C ATOM 35 C SER A 4 -4.785 -1.537 -2.852 1.00 0.00 C ATOM 36 O SER A 4 -5.109 -2.686 -3.151 1.00 0.00 O ATOM 37 CB SER A 4 -5.130 -0.189 -4.934 1.00 0.00 C ATOM 38 OG SER A 4 -5.475 -1.277 -5.774 1.00 0.00 O ATOM 0 H SER A 4 -3.146 -2.172 -4.878 1.00 0.00 H new ATOM 0 HA SER A 4 -3.760 0.260 -3.326 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.027 0.201 -4.453 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.713 0.620 -5.534 1.00 0.00 H new ATOM 0 HG SER A 4 -5.528 -2.098 -5.241 1.00 0.00 H new ATOM 44 N CYS A 5 -5.021 -0.996 -1.667 1.00 0.00 N ATOM 45 CA CYS A 5 -5.684 -1.718 -0.590 1.00 0.00 C ATOM 46 C CYS A 5 -7.181 -1.422 -0.619 1.00 0.00 C ATOM 47 O CYS A 5 -7.826 -1.273 0.416 1.00 0.00 O ATOM 48 CB CYS A 5 -5.088 -1.314 0.762 1.00 0.00 C ATOM 49 SG CYS A 5 -4.717 0.464 0.907 1.00 0.00 S ATOM 0 H CYS A 5 -4.758 -0.041 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.531 -2.788 -0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.784 -1.595 1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.172 -1.881 0.927 1.00 0.00 H new ATOM 54 N ALA A 6 -7.709 -1.317 -1.832 1.00 0.00 N ATOM 55 CA ALA A 6 -9.122 -1.013 -2.055 1.00 0.00 C ATOM 56 C ALA A 6 -10.044 -2.063 -1.449 1.00 0.00 C ATOM 57 O ALA A 6 -11.118 -1.743 -0.943 1.00 0.00 O ATOM 58 CB ALA A 6 -9.396 -0.880 -3.546 1.00 0.00 C ATOM 0 H ALA A 6 -7.172 -1.440 -2.691 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.333 -0.068 -1.554 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.451 -0.654 -3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.787 -0.075 -3.958 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.147 -1.816 -4.047 1.00 0.00 H new ATOM 64 N MET A 7 -9.625 -3.313 -1.516 1.00 0.00 N ATOM 65 CA MET A 7 -10.422 -4.416 -0.985 1.00 0.00 C ATOM 66 C MET A 7 -10.099 -4.644 0.481 1.00 0.00 C ATOM 67 O MET A 7 -10.957 -4.538 1.353 1.00 0.00 O ATOM 68 CB MET A 7 -10.137 -5.697 -1.768 1.00 0.00 C ATOM 69 CG MET A 7 -11.089 -6.838 -1.443 1.00 0.00 C ATOM 70 SD MET A 7 -12.793 -6.475 -1.907 1.00 0.00 S ATOM 71 CE MET A 7 -13.625 -7.951 -1.324 1.00 0.00 C ATOM 0 H MET A 7 -8.738 -3.595 -1.932 1.00 0.00 H new ATOM 0 HA MET A 7 -11.476 -4.156 -1.085 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.195 -5.480 -2.835 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.116 -6.018 -1.563 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.760 -7.739 -1.960 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.045 -7.050 -0.375 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.691 -7.877 -1.539 1.00 0.00 H new ATOM 0 HE2 MET A 7 -13.213 -8.825 -1.829 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.478 -8.051 -0.249 1.00 0.00 H new ATOM 81 N ILE A 8 -8.844 -4.945 0.734 1.00 0.00 N ATOM 82 CA ILE A 8 -8.369 -5.176 2.086 1.00 0.00 C ATOM 83 C ILE A 8 -7.337 -4.124 2.452 1.00 0.00 C ATOM 84 O ILE A 8 -6.470 -3.800 1.644 1.00 0.00 O ATOM 85 CB ILE A 8 -7.755 -6.585 2.251 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.671 -6.835 1.195 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.842 -7.648 2.168 1.00 0.00 C ATOM 88 CD1 ILE A 8 -5.940 -8.150 1.368 1.00 0.00 C ATOM 0 H ILE A 8 -8.126 -5.037 0.015 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.227 -5.108 2.754 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.287 -6.643 3.234 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.128 -6.812 0.206 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.948 -6.021 1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.395 -8.635 2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.573 -7.484 2.960 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.337 -7.587 1.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.190 -8.255 0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.452 -8.170 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.651 -8.973 1.302 1.00 0.00 H new ATOM 100 N SER A 9 -7.443 -3.583 3.657 1.00 0.00 N ATOM 101 CA SER A 9 -6.522 -2.549 4.128 1.00 0.00 C ATOM 102 C SER A 9 -5.173 -3.148 4.523 1.00 0.00 C ATOM 103 O SER A 9 -4.642 -2.878 5.598 1.00 0.00 O ATOM 104 CB SER A 9 -7.147 -1.792 5.305 1.00 0.00 C ATOM 105 OG SER A 9 -6.342 -0.699 5.710 1.00 0.00 O ATOM 0 H SER A 9 -8.161 -3.843 4.333 1.00 0.00 H new ATOM 0 HA SER A 9 -6.343 -1.848 3.312 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.136 -1.431 5.022 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.285 -2.474 6.144 1.00 0.00 H new ATOM 0 HG SER A 9 -5.443 -1.020 5.932 1.00 0.00 H new ATOM 111 N PHE A 10 -4.627 -3.950 3.627 1.00 0.00 N ATOM 112 CA PHE A 10 -3.341 -4.587 3.825 1.00 0.00 C ATOM 113 C PHE A 10 -2.693 -4.805 2.470 1.00 0.00 C ATOM 114 O PHE A 10 -3.247 -5.491 1.611 1.00 0.00 O ATOM 115 CB PHE A 10 -3.495 -5.921 4.560 1.00 0.00 C ATOM 116 CG PHE A 10 -2.196 -6.651 4.767 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.118 -6.022 5.372 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.054 -7.966 4.357 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.075 -6.691 5.562 1.00 0.00 C ATOM 120 CE2 PHE A 10 -0.861 -8.640 4.545 1.00 0.00 C ATOM 121 CZ PHE A 10 0.204 -8.001 5.148 1.00 0.00 C ATOM 0 H PHE A 10 -5.068 -4.178 2.736 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.713 -3.943 4.440 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.958 -5.740 5.530 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.175 -6.560 3.996 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.213 -4.997 5.698 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.884 -8.471 3.885 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.907 -6.189 6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.763 -9.665 4.220 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.136 -8.526 5.295 1.00 0.00 H new ATOM 131 N CYS A 11 -1.543 -4.200 2.279 1.00 0.00 N ATOM 132 CA CYS A 11 -0.828 -4.302 1.023 1.00 0.00 C ATOM 133 C CYS A 11 0.155 -5.467 1.050 1.00 0.00 C ATOM 134 O CYS A 11 0.707 -5.799 2.099 1.00 0.00 O ATOM 135 CB CYS A 11 -0.090 -2.992 0.751 1.00 0.00 C ATOM 136 SG CYS A 11 -1.168 -1.524 0.762 1.00 0.00 S ATOM 0 H CYS A 11 -1.078 -3.627 2.983 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.546 -4.487 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.691 -2.863 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.406 -3.060 -0.217 1.00 0.00 H new ATOM 141 N PHE A 12 0.397 -6.075 -0.103 1.00 0.00 N ATOM 142 CA PHE A 12 1.341 -7.176 -0.183 1.00 0.00 C ATOM 143 C PHE A 12 2.744 -6.633 0.061 1.00 0.00 C ATOM 144 O PHE A 12 3.560 -7.251 0.744 1.00 0.00 O ATOM 145 CB PHE A 12 1.263 -7.864 -1.549 1.00 0.00 C ATOM 146 CG PHE A 12 2.172 -9.056 -1.683 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.159 -10.066 -0.735 1.00 0.00 C ATOM 148 CD2 PHE A 12 3.038 -9.163 -2.759 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.993 -11.161 -0.856 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.872 -10.257 -2.887 1.00 0.00 C ATOM 151 CZ PHE A 12 3.850 -11.256 -1.935 1.00 0.00 C ATOM 0 H PHE A 12 -0.044 -5.826 -0.988 1.00 0.00 H new ATOM 0 HA PHE A 12 1.095 -7.920 0.574 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.235 -8.181 -1.727 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.512 -7.140 -2.325 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.489 -9.997 0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.061 -8.383 -3.506 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.975 -11.941 -0.109 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.541 -10.330 -3.732 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.502 -12.111 -2.034 1.00 0.00 H new ATOM 161 N THR A 13 3.003 -5.455 -0.489 1.00 0.00 N ATOM 162 CA THR A 13 4.292 -4.802 -0.330 1.00 0.00 C ATOM 163 C THR A 13 4.351 -4.024 0.995 1.00 0.00 C ATOM 164 O THR A 13 5.329 -3.327 1.279 1.00 0.00 O ATOM 165 CB THR A 13 4.592 -3.867 -1.529 1.00 0.00 C ATOM 166 OG1 THR A 13 5.882 -3.257 -1.391 1.00 0.00 O ATOM 167 CG2 THR A 13 3.532 -2.784 -1.662 1.00 0.00 C ATOM 0 H THR A 13 2.333 -4.931 -1.052 1.00 0.00 H new ATOM 0 HA THR A 13 5.059 -5.576 -0.305 1.00 0.00 H new ATOM 0 HB THR A 13 4.581 -4.481 -2.429 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.773 -2.310 -1.164 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.770 -2.144 -2.512 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.557 -3.246 -1.818 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.508 -2.185 -0.752 1.00 0.00 H new ATOM 175 N GLU A 14 3.306 -4.153 1.810 1.00 0.00 N ATOM 176 CA GLU A 14 3.253 -3.469 3.101 1.00 0.00 C ATOM 177 C GLU A 14 4.358 -3.978 4.019 1.00 0.00 C ATOM 178 O GLU A 14 5.053 -3.202 4.668 1.00 0.00 O ATOM 179 CB GLU A 14 1.890 -3.675 3.757 1.00 0.00 C ATOM 180 CG GLU A 14 1.581 -2.685 4.862 1.00 0.00 C ATOM 181 CD GLU A 14 0.095 -2.504 5.069 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.605 -2.181 4.084 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.372 -2.674 6.209 1.00 0.00 O ATOM 0 H GLU A 14 2.487 -4.723 1.600 1.00 0.00 H new ATOM 0 HA GLU A 14 3.403 -2.403 2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.116 -3.604 2.993 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.843 -4.685 4.165 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.036 -3.027 5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.032 -1.722 4.621 1.00 0.00 H new ATOM 190 N VAL A 15 4.525 -5.294 4.048 1.00 0.00 N ATOM 191 CA VAL A 15 5.551 -5.924 4.873 1.00 0.00 C ATOM 192 C VAL A 15 6.955 -5.509 4.429 1.00 0.00 C ATOM 193 O VAL A 15 7.907 -5.576 5.204 1.00 0.00 O ATOM 194 CB VAL A 15 5.438 -7.464 4.845 1.00 0.00 C ATOM 195 CG1 VAL A 15 4.124 -7.914 5.466 1.00 0.00 C ATOM 196 CG2 VAL A 15 5.567 -7.998 3.424 1.00 0.00 C ATOM 0 H VAL A 15 3.961 -5.950 3.507 1.00 0.00 H new ATOM 0 HA VAL A 15 5.386 -5.580 5.894 1.00 0.00 H new ATOM 0 HB VAL A 15 6.259 -7.872 5.434 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.062 -9.002 5.438 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.076 -7.575 6.501 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.292 -7.488 4.905 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.484 -9.085 3.435 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.774 -7.579 2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.536 -7.712 3.015 1.00 0.00 H new ATOM 206 N ILE A 16 7.070 -5.086 3.175 1.00 0.00 N ATOM 207 CA ILE A 16 8.348 -4.660 2.619 1.00 0.00 C ATOM 208 C ILE A 16 8.709 -3.256 3.091 1.00 0.00 C ATOM 209 O ILE A 16 9.880 -2.924 3.266 1.00 0.00 O ATOM 210 CB ILE A 16 8.327 -4.705 1.073 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.921 -6.101 0.590 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.685 -4.317 0.502 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.796 -6.218 -0.914 1.00 0.00 C ATOM 0 H ILE A 16 6.289 -5.029 2.522 1.00 0.00 H new ATOM 0 HA ILE A 16 9.107 -5.356 2.977 1.00 0.00 H new ATOM 0 HB ILE A 16 7.591 -3.984 0.717 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.657 -6.824 0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.968 -6.369 1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.646 -4.356 -0.587 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.938 -3.306 0.820 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.443 -5.012 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.506 -7.235 -1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.038 -5.521 -1.271 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.754 -5.983 -1.378 1.00 0.00 H new ATOM 225 N GLY A 17 7.691 -2.444 3.299 1.00 0.00 N ATOM 226 CA GLY A 17 7.907 -1.083 3.751 1.00 0.00 C ATOM 227 C GLY A 17 6.720 -0.186 3.474 1.00 0.00 C ATOM 228 O GLY A 17 6.524 0.826 4.146 1.00 0.00 O ATOM 0 H GLY A 17 6.713 -2.700 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.113 -1.087 4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.789 -0.675 3.258 1.00 0.00 H new ATOM 232 N CYS A 18 5.936 -0.551 2.468 1.00 0.00 N ATOM 233 CA CYS A 18 4.763 0.222 2.084 1.00 0.00 C ATOM 234 C CYS A 18 3.675 0.134 3.147 1.00 0.00 C ATOM 235 O CYS A 18 3.741 -0.695 4.046 1.00 0.00 O ATOM 236 CB CYS A 18 4.215 -0.275 0.748 1.00 0.00 C ATOM 237 SG CYS A 18 5.387 -0.135 -0.637 1.00 0.00 S ATOM 0 H CYS A 18 6.093 -1.383 1.900 1.00 0.00 H new ATOM 0 HA CYS A 18 5.068 1.264 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.919 -1.319 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.314 0.288 0.505 1.00 0.00 H new ATOM 242 N SER A 19 2.677 0.990 3.035 1.00 0.00 N ATOM 243 CA SER A 19 1.575 1.007 3.976 1.00 0.00 C ATOM 244 C SER A 19 0.317 1.507 3.276 1.00 0.00 C ATOM 245 O SER A 19 0.389 2.395 2.420 1.00 0.00 O ATOM 246 CB SER A 19 1.916 1.896 5.178 1.00 0.00 C ATOM 247 OG SER A 19 0.933 1.796 6.194 1.00 0.00 O ATOM 0 H SER A 19 2.608 1.688 2.295 1.00 0.00 H new ATOM 0 HA SER A 19 1.397 -0.004 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.887 1.608 5.581 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.000 2.933 4.853 1.00 0.00 H new ATOM 0 HG SER A 19 1.180 2.373 6.947 1.00 0.00 H new ATOM 253 N CYS A 20 -0.823 0.924 3.626 1.00 0.00 N ATOM 254 CA CYS A 20 -2.094 1.305 3.027 1.00 0.00 C ATOM 255 C CYS A 20 -2.420 2.763 3.341 1.00 0.00 C ATOM 256 O CYS A 20 -2.411 3.180 4.501 1.00 0.00 O ATOM 257 CB CYS A 20 -3.214 0.396 3.539 1.00 0.00 C ATOM 258 SG CYS A 20 -4.868 0.820 2.897 1.00 0.00 S ATOM 0 H CYS A 20 -0.892 0.183 4.324 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.012 1.192 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.984 -0.634 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.236 0.442 4.628 1.00 0.00 H new ATOM 263 N LYS A 21 -2.702 3.538 2.306 1.00 0.00 N ATOM 264 CA LYS A 21 -3.020 4.941 2.479 1.00 0.00 C ATOM 265 C LYS A 21 -4.154 5.340 1.544 1.00 0.00 C ATOM 266 O LYS A 21 -3.986 5.370 0.329 1.00 0.00 O ATOM 267 CB LYS A 21 -1.773 5.793 2.211 1.00 0.00 C ATOM 268 CG LYS A 21 -1.908 7.246 2.632 1.00 0.00 C ATOM 269 CD LYS A 21 -2.102 7.376 4.133 1.00 0.00 C ATOM 270 CE LYS A 21 -2.221 8.831 4.553 1.00 0.00 C ATOM 271 NZ LYS A 21 -2.376 8.969 6.026 1.00 0.00 N ATOM 0 H LYS A 21 -2.716 3.216 1.338 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.345 5.111 3.505 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.926 5.352 2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.543 5.755 1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.017 7.797 2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.754 7.699 2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.999 6.835 4.434 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.262 6.914 4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.335 9.377 4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.077 9.285 4.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.454 9.976 6.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.235 8.469 6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.548 8.558 6.502 1.00 0.00 H new ATOM 285 N ASN A 22 -5.314 5.627 2.135 1.00 0.00 N ATOM 286 CA ASN A 22 -6.522 6.009 1.392 1.00 0.00 C ATOM 287 C ASN A 22 -6.751 5.122 0.167 1.00 0.00 C ATOM 288 O ASN A 22 -6.983 5.616 -0.942 1.00 0.00 O ATOM 289 CB ASN A 22 -6.553 7.508 1.008 1.00 0.00 C ATOM 290 CG ASN A 22 -5.264 8.046 0.405 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.320 8.371 1.123 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.219 8.142 -0.913 1.00 0.00 N ATOM 0 H ASN A 22 -5.446 5.602 3.146 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.350 5.846 2.081 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.363 7.668 0.297 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.790 8.090 1.898 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.379 8.496 -1.370 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.024 7.862 -1.473 1.00 0.00 H new ATOM 299 N LYS A 23 -6.695 3.802 0.402 1.00 0.00 N ATOM 300 CA LYS A 23 -6.915 2.782 -0.636 1.00 0.00 C ATOM 301 C LYS A 23 -5.686 2.562 -1.535 1.00 0.00 C ATOM 302 O LYS A 23 -5.628 1.585 -2.277 1.00 0.00 O ATOM 303 CB LYS A 23 -8.191 3.118 -1.450 1.00 0.00 C ATOM 304 CG LYS A 23 -8.370 2.359 -2.761 1.00 0.00 C ATOM 305 CD LYS A 23 -7.791 3.119 -3.947 1.00 0.00 C ATOM 306 CE LYS A 23 -8.475 4.464 -4.141 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.894 5.222 -5.281 1.00 0.00 N ATOM 0 H LYS A 23 -6.495 3.410 1.322 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.071 1.828 -0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.060 2.925 -0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.187 4.186 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.887 1.385 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.431 2.176 -2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.723 3.273 -3.794 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.901 2.521 -4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.540 4.308 -4.314 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.383 5.053 -3.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.387 6.132 -5.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.883 5.393 -5.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.005 4.671 -6.156 1.00 0.00 H new ATOM 321 N VAL A 24 -4.696 3.434 -1.467 1.00 0.00 N ATOM 322 CA VAL A 24 -3.499 3.263 -2.285 1.00 0.00 C ATOM 323 C VAL A 24 -2.270 3.009 -1.410 1.00 0.00 C ATOM 324 O VAL A 24 -2.041 3.701 -0.426 1.00 0.00 O ATOM 325 CB VAL A 24 -3.240 4.487 -3.188 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.169 4.172 -4.224 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.524 4.943 -3.868 1.00 0.00 C ATOM 0 H VAL A 24 -4.691 4.257 -0.865 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.675 2.396 -2.922 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.882 5.302 -2.558 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.001 5.048 -4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.241 3.904 -3.718 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.497 3.339 -4.845 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.315 5.807 -4.499 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.918 4.133 -4.481 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.259 5.216 -3.111 1.00 0.00 H new ATOM 337 N CYS A 25 -1.491 2.002 -1.767 1.00 0.00 N ATOM 338 CA CYS A 25 -0.297 1.656 -1.007 1.00 0.00 C ATOM 339 C CYS A 25 0.848 2.626 -1.296 1.00 0.00 C ATOM 340 O CYS A 25 1.268 2.791 -2.450 1.00 0.00 O ATOM 341 CB CYS A 25 0.120 0.228 -1.342 1.00 0.00 C ATOM 342 SG CYS A 25 -1.240 -0.971 -1.185 1.00 0.00 S ATOM 0 H CYS A 25 -1.662 1.408 -2.578 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.529 1.729 0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.506 0.199 -2.361 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.936 -0.069 -0.683 1.00 0.00 H new ATOM 347 N TYR A 26 1.353 3.262 -0.244 1.00 0.00 N ATOM 348 CA TYR A 26 2.449 4.216 -0.369 1.00 0.00 C ATOM 349 C TYR A 26 3.612 3.852 0.543 1.00 0.00 C ATOM 350 O TYR A 26 3.429 3.234 1.590 1.00 0.00 O ATOM 351 CB TYR A 26 1.993 5.639 -0.027 1.00 0.00 C ATOM 352 CG TYR A 26 1.305 6.378 -1.152 1.00 0.00 C ATOM 353 CD1 TYR A 26 0.062 5.988 -1.626 1.00 0.00 C ATOM 354 CD2 TYR A 26 1.906 7.489 -1.731 1.00 0.00 C ATOM 355 CE1 TYR A 26 -0.561 6.679 -2.646 1.00 0.00 C ATOM 356 CE2 TYR A 26 1.288 8.186 -2.749 1.00 0.00 C ATOM 357 CZ TYR A 26 0.056 7.777 -3.204 1.00 0.00 C ATOM 358 OH TYR A 26 -0.563 8.468 -4.220 1.00 0.00 O ATOM 0 H TYR A 26 1.018 3.133 0.711 1.00 0.00 H new ATOM 0 HA TYR A 26 2.775 4.176 -1.408 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.315 5.592 0.825 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.862 6.217 0.289 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -0.427 5.129 -1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.874 7.813 -1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -1.528 6.360 -3.005 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.769 9.048 -3.186 1.00 0.00 H new ATOM 0 HH TYR A 26 0.005 9.216 -4.501 1.00 0.00 H new ATOM 368 N LEU A 27 4.794 4.277 0.140 1.00 0.00 N ATOM 369 CA LEU A 27 6.016 4.056 0.897 1.00 0.00 C ATOM 370 C LEU A 27 6.791 5.363 0.906 1.00 0.00 C ATOM 371 O LEU A 27 7.381 5.738 -0.103 1.00 0.00 O ATOM 372 CB LEU A 27 6.860 2.939 0.261 1.00 0.00 C ATOM 373 CG LEU A 27 7.903 2.265 1.171 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.516 1.064 0.468 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.003 3.235 1.583 1.00 0.00 C ATOM 0 H LEU A 27 4.937 4.790 -0.730 1.00 0.00 H new ATOM 0 HA LEU A 27 5.777 3.743 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.183 2.170 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.378 3.353 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 27 7.387 1.937 2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.252 0.596 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.733 0.344 0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.003 1.390 -0.451 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.719 2.722 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.513 3.606 0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.565 4.073 2.126 1.00 0.00 H new ATOM 387 N ASN A 28 6.759 6.061 2.035 1.00 0.00 N ATOM 388 CA ASN A 28 7.443 7.348 2.170 1.00 0.00 C ATOM 389 C ASN A 28 6.955 8.314 1.086 1.00 0.00 C ATOM 390 O ASN A 28 7.747 8.968 0.412 1.00 0.00 O ATOM 391 CB ASN A 28 8.968 7.161 2.092 1.00 0.00 C ATOM 392 CG ASN A 28 9.762 8.357 2.615 1.00 0.00 C ATOM 393 OD1 ASN A 28 10.989 8.341 2.605 1.00 0.00 O ATOM 394 ND2 ASN A 28 9.077 9.392 3.085 1.00 0.00 N ATOM 0 H ASN A 28 6.266 5.759 2.875 1.00 0.00 H new ATOM 0 HA ASN A 28 7.207 7.773 3.146 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.246 6.275 2.662 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.250 6.975 1.056 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.570 10.206 3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.057 9.374 3.079 1.00 0.00 H new ATOM 401 N SER A 29 5.628 8.375 0.934 1.00 0.00 N ATOM 402 CA SER A 29 4.964 9.239 -0.050 1.00 0.00 C ATOM 403 C SER A 29 5.122 8.724 -1.486 1.00 0.00 C ATOM 404 O SER A 29 4.527 9.272 -2.413 1.00 0.00 O ATOM 405 CB SER A 29 5.472 10.680 0.066 1.00 0.00 C ATOM 406 OG SER A 29 5.297 11.173 1.385 1.00 0.00 O ATOM 0 H SER A 29 4.979 7.822 1.494 1.00 0.00 H new ATOM 0 HA SER A 29 3.898 9.220 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.527 10.721 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.937 11.317 -0.639 1.00 0.00 H new ATOM 0 HG SER A 29 5.629 12.093 1.437 1.00 0.00 H new ATOM 412 N ILE A 30 5.908 7.671 -1.671 1.00 0.00 N ATOM 413 CA ILE A 30 6.115 7.099 -2.995 1.00 0.00 C ATOM 414 C ILE A 30 5.068 6.022 -3.281 1.00 0.00 C ATOM 415 O ILE A 30 4.791 5.179 -2.431 1.00 0.00 O ATOM 416 CB ILE A 30 7.532 6.490 -3.130 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.602 7.544 -2.818 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.745 5.911 -4.525 1.00 0.00 C ATOM 419 CD1 ILE A 30 8.557 8.754 -3.727 1.00 0.00 C ATOM 0 H ILE A 30 6.412 7.196 -0.922 1.00 0.00 H new ATOM 0 HA ILE A 30 6.014 7.906 -3.721 1.00 0.00 H new ATOM 0 HB ILE A 30 7.622 5.679 -2.408 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.483 7.873 -1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.586 7.082 -2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.748 5.489 -4.595 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.009 5.129 -4.711 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.631 6.700 -5.268 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.344 9.452 -3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.707 8.439 -4.760 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.587 9.243 -3.634 1.00 0.00 H new ATOM 431 N SER A 31 4.491 6.057 -4.475 1.00 0.00 N ATOM 432 CA SER A 31 3.485 5.085 -4.874 1.00 0.00 C ATOM 433 C SER A 31 4.113 3.712 -5.068 1.00 0.00 C ATOM 434 O SER A 31 5.072 3.560 -5.822 1.00 0.00 O ATOM 435 CB SER A 31 2.816 5.551 -6.165 1.00 0.00 C ATOM 436 OG SER A 31 3.787 5.939 -7.122 1.00 0.00 O ATOM 0 H SER A 31 4.706 6.754 -5.188 1.00 0.00 H new ATOM 0 HA SER A 31 2.735 5.005 -4.087 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.199 4.749 -6.570 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.151 6.389 -5.954 1.00 0.00 H new ATOM 0 HG SER A 31 4.528 5.298 -7.114 1.00 0.00 H new