USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 SER OG : rot -115:sc= -0.7 USER MOD Set 1.2: A 27 MET CE :methyl 136:sc= -0.95 (180deg=-2.55!) USER MOD Single : A 1 GLY N :NH3+ -177:sc= -0.213 (180deg=-0.236) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 13 THR OG1 : rot 5:sc= 0.514 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -148:sc= -0.38 (180deg=-3.75!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.078 7.859 1.135 1.00 0.00 N ATOM 2 CA GLY A 1 2.278 8.720 0.286 1.00 0.00 C ATOM 3 C GLY A 1 2.504 8.481 -1.197 1.00 0.00 C ATOM 4 O GLY A 1 1.709 8.922 -2.024 1.00 0.00 O ATOM 0 H1 GLY A 1 2.840 8.036 2.132 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.882 6.864 0.904 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.087 8.058 0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.224 8.566 0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.506 9.760 0.518 1.00 0.00 H new ATOM 8 N LEU A 2 3.582 7.788 -1.543 1.00 0.00 N ATOM 9 CA LEU A 2 3.883 7.510 -2.940 1.00 0.00 C ATOM 10 C LEU A 2 3.315 6.158 -3.354 1.00 0.00 C ATOM 11 O LEU A 2 3.700 5.127 -2.807 1.00 0.00 O ATOM 12 CB LEU A 2 5.394 7.538 -3.193 1.00 0.00 C ATOM 13 CG LEU A 2 6.047 8.924 -3.144 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.214 9.944 -3.903 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.280 9.371 -1.708 1.00 0.00 C ATOM 0 H LEU A 2 4.258 7.411 -0.879 1.00 0.00 H new ATOM 0 HA LEU A 2 3.415 8.290 -3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.880 6.901 -2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.589 7.098 -4.171 1.00 0.00 H new ATOM 0 HG LEU A 2 7.019 8.852 -3.632 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.699 10.919 -3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.123 9.637 -4.945 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.222 10.009 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.744 10.357 -1.705 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.326 9.417 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.937 8.659 -1.207 1.00 0.00 H new ATOM 27 N PRO A 3 2.392 6.134 -4.326 1.00 0.00 N ATOM 28 CA PRO A 3 1.773 4.892 -4.802 1.00 0.00 C ATOM 29 C PRO A 3 2.707 4.060 -5.681 1.00 0.00 C ATOM 30 O PRO A 3 2.282 3.452 -6.665 1.00 0.00 O ATOM 31 CB PRO A 3 0.572 5.388 -5.607 1.00 0.00 C ATOM 32 CG PRO A 3 0.976 6.736 -6.095 1.00 0.00 C ATOM 33 CD PRO A 3 1.870 7.320 -5.032 1.00 0.00 C ATOM 0 HA PRO A 3 1.511 4.228 -3.978 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.347 4.718 -6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.324 5.443 -4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.501 6.663 -7.048 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.103 7.368 -6.259 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.674 7.914 -5.467 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.317 7.976 -4.359 1.00 0.00 H new ATOM 41 N THR A 4 3.977 4.026 -5.308 1.00 0.00 N ATOM 42 CA THR A 4 4.986 3.276 -6.034 1.00 0.00 C ATOM 43 C THR A 4 4.959 1.801 -5.642 1.00 0.00 C ATOM 44 O THR A 4 5.979 1.226 -5.262 1.00 0.00 O ATOM 45 CB THR A 4 6.382 3.866 -5.762 1.00 0.00 C ATOM 46 OG1 THR A 4 6.671 3.804 -4.358 1.00 0.00 O ATOM 47 CG2 THR A 4 6.443 5.312 -6.227 1.00 0.00 C ATOM 0 H THR A 4 4.336 4.520 -4.491 1.00 0.00 H new ATOM 0 HA THR A 4 4.765 3.352 -7.099 1.00 0.00 H new ATOM 0 HB THR A 4 7.120 3.283 -6.313 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.561 4.179 -4.190 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.436 5.716 -6.029 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.239 5.359 -7.297 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.698 5.899 -5.690 1.00 0.00 H new ATOM 55 N CYS A 5 3.780 1.203 -5.721 1.00 0.00 N ATOM 56 CA CYS A 5 3.606 -0.198 -5.364 1.00 0.00 C ATOM 57 C CYS A 5 2.659 -0.877 -6.343 1.00 0.00 C ATOM 58 O CYS A 5 2.908 -1.994 -6.789 1.00 0.00 O ATOM 59 CB CYS A 5 3.049 -0.318 -3.943 1.00 0.00 C ATOM 60 SG CYS A 5 3.979 0.624 -2.688 1.00 0.00 S ATOM 0 H CYS A 5 2.926 1.668 -6.030 1.00 0.00 H new ATOM 0 HA CYS A 5 4.578 -0.689 -5.409 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.013 0.022 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.039 -1.370 -3.657 1.00 0.00 H new ATOM 65 N GLY A 6 1.571 -0.188 -6.675 1.00 0.00 N ATOM 66 CA GLY A 6 0.597 -0.735 -7.600 1.00 0.00 C ATOM 67 C GLY A 6 -0.166 -1.904 -7.010 1.00 0.00 C ATOM 68 O GLY A 6 -0.517 -2.848 -7.715 1.00 0.00 O ATOM 0 H GLY A 6 1.347 0.741 -6.319 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.106 0.047 -7.887 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.104 -1.057 -8.509 1.00 0.00 H new ATOM 72 N GLU A 7 -0.430 -1.836 -5.714 1.00 0.00 N ATOM 73 CA GLU A 7 -1.162 -2.889 -5.031 1.00 0.00 C ATOM 74 C GLU A 7 -2.409 -2.309 -4.382 1.00 0.00 C ATOM 75 O GLU A 7 -2.420 -1.144 -3.979 1.00 0.00 O ATOM 76 CB GLU A 7 -0.292 -3.558 -3.967 1.00 0.00 C ATOM 77 CG GLU A 7 -0.781 -4.943 -3.577 1.00 0.00 C ATOM 78 CD GLU A 7 -0.170 -5.443 -2.286 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.055 -5.312 -2.112 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.910 -5.992 -1.452 1.00 0.00 O ATOM 0 H GLU A 7 -0.147 -1.061 -5.114 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.447 -3.642 -5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.731 -3.632 -4.337 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.265 -2.926 -3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.866 -4.924 -3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.548 -5.644 -4.379 1.00 0.00 H new ATOM 87 N THR A 8 -3.449 -3.117 -4.284 1.00 0.00 N ATOM 88 CA THR A 8 -4.695 -2.683 -3.683 1.00 0.00 C ATOM 89 C THR A 8 -4.977 -3.479 -2.411 1.00 0.00 C ATOM 90 O THR A 8 -5.334 -4.656 -2.467 1.00 0.00 O ATOM 91 CB THR A 8 -5.863 -2.851 -4.672 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.486 -2.318 -5.948 1.00 0.00 O ATOM 93 CG2 THR A 8 -7.112 -2.140 -4.173 1.00 0.00 C ATOM 0 H THR A 8 -3.454 -4.082 -4.615 1.00 0.00 H new ATOM 0 HA THR A 8 -4.600 -1.627 -3.429 1.00 0.00 H new ATOM 0 HB THR A 8 -6.088 -3.914 -4.762 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.228 -2.426 -6.580 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.920 -2.276 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.408 -2.557 -3.211 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.904 -1.076 -4.058 1.00 0.00 H new ATOM 101 N CYS A 9 -4.823 -2.829 -1.268 1.00 0.00 N ATOM 102 CA CYS A 9 -5.064 -3.472 0.012 1.00 0.00 C ATOM 103 C CYS A 9 -6.516 -3.324 0.437 1.00 0.00 C ATOM 104 O CYS A 9 -6.805 -2.747 1.481 1.00 0.00 O ATOM 105 CB CYS A 9 -4.143 -2.903 1.095 1.00 0.00 C ATOM 106 SG CYS A 9 -4.149 -1.085 1.242 1.00 0.00 S ATOM 0 H CYS A 9 -4.531 -1.854 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.845 -4.533 -0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.431 -3.330 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.124 -3.232 0.892 1.00 0.00 H new ATOM 111 N THR A 10 -7.424 -3.864 -0.364 1.00 0.00 N ATOM 112 CA THR A 10 -8.844 -3.806 -0.055 1.00 0.00 C ATOM 113 C THR A 10 -9.123 -4.437 1.307 1.00 0.00 C ATOM 114 O THR A 10 -9.982 -3.974 2.056 1.00 0.00 O ATOM 115 CB THR A 10 -9.666 -4.523 -1.138 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.952 -5.678 -1.599 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.954 -3.593 -2.307 1.00 0.00 C ATOM 0 H THR A 10 -7.201 -4.348 -1.234 1.00 0.00 H new ATOM 0 HA THR A 10 -9.139 -2.757 -0.027 1.00 0.00 H new ATOM 0 HB THR A 10 -10.617 -4.830 -0.703 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.478 -6.135 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.537 -4.124 -3.060 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.518 -2.729 -1.954 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.014 -3.258 -2.746 1.00 0.00 H new ATOM 125 N LEU A 11 -8.374 -5.492 1.614 1.00 0.00 N ATOM 126 CA LEU A 11 -8.507 -6.199 2.880 1.00 0.00 C ATOM 127 C LEU A 11 -7.713 -5.503 3.986 1.00 0.00 C ATOM 128 O LEU A 11 -7.939 -5.745 5.168 1.00 0.00 O ATOM 129 CB LEU A 11 -8.030 -7.647 2.730 1.00 0.00 C ATOM 130 CG LEU A 11 -8.798 -8.483 1.703 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.199 -9.877 1.598 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.273 -8.562 2.071 1.00 0.00 C ATOM 0 H LEU A 11 -7.662 -5.878 0.994 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.561 -6.194 3.159 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.976 -7.639 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.100 -8.138 3.700 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.713 -7.996 0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.757 -10.458 0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.157 -9.803 1.287 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.253 -10.370 2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.802 -9.160 1.329 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.379 -9.024 3.052 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.696 -7.558 2.096 1.00 0.00 H new ATOM 144 N GLY A 12 -6.775 -4.645 3.592 1.00 0.00 N ATOM 145 CA GLY A 12 -5.962 -3.937 4.562 1.00 0.00 C ATOM 146 C GLY A 12 -4.620 -4.606 4.769 1.00 0.00 C ATOM 147 O GLY A 12 -4.139 -4.730 5.894 1.00 0.00 O ATOM 0 H GLY A 12 -6.565 -4.429 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.808 -2.911 4.227 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.493 -3.886 5.513 1.00 0.00 H new ATOM 151 N THR A 13 -4.015 -5.042 3.676 1.00 0.00 N ATOM 152 CA THR A 13 -2.725 -5.709 3.716 1.00 0.00 C ATOM 153 C THR A 13 -2.016 -5.572 2.375 1.00 0.00 C ATOM 154 O THR A 13 -2.628 -5.783 1.330 1.00 0.00 O ATOM 155 CB THR A 13 -2.889 -7.210 4.049 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.360 -7.364 5.394 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.579 -7.968 3.869 1.00 0.00 C ATOM 0 H THR A 13 -4.404 -4.944 2.738 1.00 0.00 H new ATOM 0 HA THR A 13 -2.130 -5.234 4.496 1.00 0.00 H new ATOM 0 HB THR A 13 -3.619 -7.629 3.356 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.543 -6.482 5.779 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.731 -9.020 4.112 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.246 -7.879 2.835 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.822 -7.549 4.532 1.00 0.00 H new ATOM 165 N CYS A 14 -0.735 -5.231 2.415 1.00 0.00 N ATOM 166 CA CYS A 14 0.054 -5.091 1.203 1.00 0.00 C ATOM 167 C CYS A 14 1.201 -6.087 1.235 1.00 0.00 C ATOM 168 O CYS A 14 2.019 -6.071 2.157 1.00 0.00 O ATOM 169 CB CYS A 14 0.598 -3.668 1.074 1.00 0.00 C ATOM 170 SG CYS A 14 -0.672 -2.373 1.241 1.00 0.00 S ATOM 0 H CYS A 14 -0.221 -5.046 3.277 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.581 -5.291 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.364 -3.512 1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.085 -3.562 0.105 1.00 0.00 H new ATOM 175 N TYR A 15 1.249 -6.960 0.242 1.00 0.00 N ATOM 176 CA TYR A 15 2.296 -7.967 0.169 1.00 0.00 C ATOM 177 C TYR A 15 3.580 -7.382 -0.412 1.00 0.00 C ATOM 178 O TYR A 15 4.672 -7.889 -0.145 1.00 0.00 O ATOM 179 CB TYR A 15 1.830 -9.198 -0.624 1.00 0.00 C ATOM 180 CG TYR A 15 1.422 -8.919 -2.054 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.372 -8.649 -3.031 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.085 -8.947 -2.427 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.004 -8.406 -4.336 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.293 -8.708 -3.736 1.00 0.00 C ATOM 185 CZ TYR A 15 0.669 -8.436 -4.686 1.00 0.00 C ATOM 186 OH TYR A 15 0.298 -8.197 -5.990 1.00 0.00 O ATOM 0 H TYR A 15 0.576 -6.992 -0.524 1.00 0.00 H new ATOM 0 HA TYR A 15 2.514 -8.297 1.185 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.633 -9.935 -0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.986 -9.650 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.418 -8.629 -2.763 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.671 -9.158 -1.685 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.756 -8.193 -5.081 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.337 -8.734 -4.013 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.677 -8.256 -6.069 1.00 0.00 H new ATOM 196 N VAL A 16 3.446 -6.321 -1.207 1.00 0.00 N ATOM 197 CA VAL A 16 4.607 -5.679 -1.814 1.00 0.00 C ATOM 198 C VAL A 16 5.519 -5.115 -0.726 1.00 0.00 C ATOM 199 O VAL A 16 5.078 -4.360 0.146 1.00 0.00 O ATOM 200 CB VAL A 16 4.210 -4.554 -2.803 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.442 -3.828 -3.325 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.413 -5.120 -3.968 1.00 0.00 C ATOM 0 H VAL A 16 2.551 -5.892 -1.443 1.00 0.00 H new ATOM 0 HA VAL A 16 5.137 -6.442 -2.385 1.00 0.00 H new ATOM 0 HB VAL A 16 3.588 -3.840 -2.262 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.136 -3.043 -4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.984 -3.384 -2.490 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.089 -4.536 -3.842 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.144 -4.314 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.016 -5.858 -4.497 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.507 -5.595 -3.592 1.00 0.00 H new ATOM 212 N PRO A 17 6.802 -5.497 -0.756 1.00 0.00 N ATOM 213 CA PRO A 17 7.782 -5.052 0.233 1.00 0.00 C ATOM 214 C PRO A 17 8.008 -3.545 0.205 1.00 0.00 C ATOM 215 O PRO A 17 8.091 -2.936 -0.864 1.00 0.00 O ATOM 216 CB PRO A 17 9.063 -5.802 -0.146 1.00 0.00 C ATOM 217 CG PRO A 17 8.868 -6.233 -1.561 1.00 0.00 C ATOM 218 CD PRO A 17 7.388 -6.408 -1.752 1.00 0.00 C ATOM 0 HA PRO A 17 7.444 -5.262 1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.938 -5.159 -0.048 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.223 -6.660 0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.263 -5.488 -2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.398 -7.165 -1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.081 -6.147 -2.765 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.081 -7.440 -1.582 1.00 0.00 H new ATOM 226 N ASP A 18 8.099 -2.965 1.402 1.00 0.00 N ATOM 227 CA ASP A 18 8.311 -1.528 1.577 1.00 0.00 C ATOM 228 C ASP A 18 7.108 -0.746 1.062 1.00 0.00 C ATOM 229 O ASP A 18 7.247 0.240 0.344 1.00 0.00 O ATOM 230 CB ASP A 18 9.582 -1.061 0.864 1.00 0.00 C ATOM 231 CG ASP A 18 10.090 0.268 1.383 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.602 0.729 2.432 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.976 0.858 0.724 1.00 0.00 O ATOM 0 H ASP A 18 8.028 -3.480 2.280 1.00 0.00 H new ATOM 0 HA ASP A 18 8.431 -1.338 2.644 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.360 -1.815 0.986 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.384 -0.977 -0.205 1.00 0.00 H new ATOM 238 N CYS A 19 5.923 -1.201 1.428 1.00 0.00 N ATOM 239 CA CYS A 19 4.695 -0.547 1.005 1.00 0.00 C ATOM 240 C CYS A 19 3.655 -0.589 2.113 1.00 0.00 C ATOM 241 O CYS A 19 3.351 -1.647 2.662 1.00 0.00 O ATOM 242 CB CYS A 19 4.148 -1.194 -0.269 1.00 0.00 C ATOM 243 SG CYS A 19 5.104 -0.790 -1.767 1.00 0.00 S ATOM 0 H CYS A 19 5.784 -2.021 2.018 1.00 0.00 H new ATOM 0 HA CYS A 19 4.924 0.496 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.134 -2.276 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.115 -0.877 -0.412 1.00 0.00 H new ATOM 248 N SER A 20 3.121 0.575 2.445 1.00 0.00 N ATOM 249 CA SER A 20 2.120 0.693 3.489 1.00 0.00 C ATOM 250 C SER A 20 0.727 0.781 2.879 1.00 0.00 C ATOM 251 O SER A 20 0.549 1.357 1.808 1.00 0.00 O ATOM 252 CB SER A 20 2.409 1.930 4.335 1.00 0.00 C ATOM 253 OG SER A 20 3.756 1.932 4.776 1.00 0.00 O ATOM 0 H SER A 20 3.368 1.459 2.001 1.00 0.00 H new ATOM 0 HA SER A 20 2.160 -0.192 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.211 2.830 3.752 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.740 1.953 5.195 1.00 0.00 H new ATOM 0 HG SER A 20 3.923 2.733 5.315 1.00 0.00 H new ATOM 259 N CYS A 21 -0.257 0.209 3.552 1.00 0.00 N ATOM 260 CA CYS A 21 -1.619 0.242 3.049 1.00 0.00 C ATOM 261 C CYS A 21 -2.205 1.640 3.177 1.00 0.00 C ATOM 262 O CYS A 21 -2.363 2.162 4.279 1.00 0.00 O ATOM 263 CB CYS A 21 -2.501 -0.765 3.791 1.00 0.00 C ATOM 264 SG CYS A 21 -4.245 -0.773 3.250 1.00 0.00 S ATOM 0 H CYS A 21 -0.140 -0.279 4.440 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.592 -0.033 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.086 -1.764 3.656 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.464 -0.546 4.858 1.00 0.00 H new ATOM 269 N SER A 22 -2.538 2.228 2.045 1.00 0.00 N ATOM 270 CA SER A 22 -3.131 3.546 1.999 1.00 0.00 C ATOM 271 C SER A 22 -4.507 3.395 1.379 1.00 0.00 C ATOM 272 O SER A 22 -4.863 4.109 0.441 1.00 0.00 O ATOM 273 CB SER A 22 -2.236 4.469 1.175 1.00 0.00 C ATOM 274 OG SER A 22 -0.974 4.631 1.802 1.00 0.00 O ATOM 0 H SER A 22 -2.403 1.801 1.128 1.00 0.00 H new ATOM 0 HA SER A 22 -3.227 3.986 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.101 4.056 0.175 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.717 5.440 1.057 1.00 0.00 H new ATOM 0 HG SER A 22 -0.862 5.565 2.076 1.00 0.00 H new ATOM 280 N TRP A 23 -5.213 2.385 1.907 1.00 0.00 N ATOM 281 CA TRP A 23 -6.544 1.954 1.472 1.00 0.00 C ATOM 282 C TRP A 23 -7.293 2.967 0.611 1.00 0.00 C ATOM 283 O TRP A 23 -7.430 4.140 0.965 1.00 0.00 O ATOM 284 CB TRP A 23 -7.408 1.588 2.682 1.00 0.00 C ATOM 285 CG TRP A 23 -8.632 0.810 2.302 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.766 -0.547 2.278 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.875 1.345 1.835 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.027 -0.889 1.851 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.725 0.257 1.567 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.351 2.642 1.626 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.024 0.431 1.096 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.634 2.812 1.157 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.458 1.715 0.896 1.00 0.00 C ATOM 0 H TRP A 23 -4.855 1.825 2.681 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.367 1.084 0.839 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.814 1.003 3.384 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.707 2.500 3.199 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.994 -1.250 2.554 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.385 -1.840 1.760 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.723 3.497 1.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.665 -0.415 0.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.010 3.810 0.988 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.460 1.883 0.528 1.00 0.00 H new ATOM 304 N PRO A 24 -7.797 2.505 -0.543 1.00 0.00 N ATOM 305 CA PRO A 24 -7.649 1.109 -0.976 1.00 0.00 C ATOM 306 C PRO A 24 -6.285 0.763 -1.596 1.00 0.00 C ATOM 307 O PRO A 24 -5.920 -0.405 -1.667 1.00 0.00 O ATOM 308 CB PRO A 24 -8.752 0.969 -2.019 1.00 0.00 C ATOM 309 CG PRO A 24 -8.869 2.328 -2.620 1.00 0.00 C ATOM 310 CD PRO A 24 -8.566 3.305 -1.514 1.00 0.00 C ATOM 0 HA PRO A 24 -7.716 0.430 -0.126 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.495 0.223 -2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.691 0.653 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.171 2.449 -3.448 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.869 2.492 -3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.990 4.156 -1.878 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.478 3.704 -1.071 1.00 0.00 H new ATOM 318 N ILE A 25 -5.553 1.759 -2.076 1.00 0.00 N ATOM 319 CA ILE A 25 -4.260 1.510 -2.719 1.00 0.00 C ATOM 320 C ILE A 25 -3.094 1.547 -1.728 1.00 0.00 C ATOM 321 O ILE A 25 -3.107 2.284 -0.759 1.00 0.00 O ATOM 322 CB ILE A 25 -3.998 2.535 -3.844 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.192 2.589 -4.799 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.725 2.191 -4.609 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.987 3.527 -5.966 1.00 0.00 C ATOM 0 H ILE A 25 -5.825 2.741 -2.036 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.317 0.505 -3.138 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.866 3.516 -3.387 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.389 1.587 -5.179 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.077 2.900 -4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.563 2.928 -5.396 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.876 2.198 -3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.824 1.201 -5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.872 3.516 -6.602 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.820 4.538 -5.595 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.121 3.205 -6.544 1.00 0.00 H new ATOM 337 N CYS A 26 -2.070 0.760 -1.992 1.00 0.00 N ATOM 338 CA CYS A 26 -0.895 0.741 -1.131 1.00 0.00 C ATOM 339 C CYS A 26 0.076 1.838 -1.560 1.00 0.00 C ATOM 340 O CYS A 26 0.387 1.967 -2.747 1.00 0.00 O ATOM 341 CB CYS A 26 -0.204 -0.620 -1.182 1.00 0.00 C ATOM 342 SG CYS A 26 -1.262 -2.008 -0.667 1.00 0.00 S ATOM 0 H CYS A 26 -2.023 0.127 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.215 0.922 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.145 -0.801 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.678 -0.592 -0.542 1.00 0.00 H new ATOM 347 N MET A 27 0.546 2.628 -0.601 1.00 0.00 N ATOM 348 CA MET A 27 1.472 3.712 -0.897 1.00 0.00 C ATOM 349 C MET A 27 2.631 3.732 0.092 1.00 0.00 C ATOM 350 O MET A 27 2.457 3.495 1.288 1.00 0.00 O ATOM 351 CB MET A 27 0.767 5.075 -0.868 1.00 0.00 C ATOM 352 CG MET A 27 -0.457 5.161 -1.765 1.00 0.00 C ATOM 353 SD MET A 27 -0.972 6.857 -2.104 1.00 0.00 S ATOM 354 CE MET A 27 -1.329 7.455 -0.454 1.00 0.00 C ATOM 0 H MET A 27 0.301 2.538 0.385 1.00 0.00 H new ATOM 0 HA MET A 27 1.857 3.531 -1.900 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.469 5.296 0.157 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.478 5.846 -1.167 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.245 4.657 -2.708 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.282 4.625 -1.296 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.911 8.454 -0.331 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.408 7.493 -0.306 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.885 6.783 0.281 1.00 0.00 H new ATOM 364 N LYS A 28 3.803 4.048 -0.418 1.00 0.00 N ATOM 365 CA LYS A 28 5.003 4.149 0.389 1.00 0.00 C ATOM 366 C LYS A 28 5.214 5.605 0.777 1.00 0.00 C ATOM 367 O LYS A 28 5.661 6.412 -0.039 1.00 0.00 O ATOM 368 CB LYS A 28 6.210 3.610 -0.380 1.00 0.00 C ATOM 369 CG LYS A 28 7.548 4.029 0.204 1.00 0.00 C ATOM 370 CD LYS A 28 8.571 2.924 0.071 1.00 0.00 C ATOM 371 CE LYS A 28 8.669 2.412 -1.358 1.00 0.00 C ATOM 372 NZ LYS A 28 9.602 1.264 -1.470 1.00 0.00 N ATOM 0 H LYS A 28 3.952 4.243 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 28 4.891 3.549 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.159 2.521 -0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.152 3.952 -1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.906 4.924 -0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.424 4.289 1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.546 3.291 0.393 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.305 2.101 0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.680 2.112 -1.705 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.005 3.218 -2.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.061 1.280 -2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.326 1.331 -0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.074 0.375 -1.359 1.00 0.00 H new