USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ 132:sc= 0.0238 (180deg=-0.104) USER MOD Single : A 1 THR OG1 : rot 170:sc= -0.562 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.192 K(o=0.19,f=-1.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.0727 X(o=-0.073,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -2.1 X(o=-2.1,f=-2) USER MOD Single : A 31 THR OG1 : rot -49:sc= 0.107 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.331 0.683 -2.260 1.00 0.00 N ATOM 2 CA THR A 1 -8.750 2.046 -2.423 1.00 0.00 C ATOM 3 C THR A 1 -7.539 2.238 -1.507 1.00 0.00 C ATOM 4 O THR A 1 -7.506 1.706 -0.398 1.00 0.00 O ATOM 5 CB THR A 1 -9.836 3.089 -2.113 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.366 4.400 -2.375 1.00 0.00 O ATOM 7 CG2 THR A 1 -10.327 3.057 -0.676 1.00 0.00 C ATOM 0 H1 THR A 1 -10.362 0.757 -2.144 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.118 0.112 -3.102 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.919 0.228 -1.420 1.00 0.00 H new ATOM 0 HA THR A 1 -8.406 2.171 -3.450 1.00 0.00 H new ATOM 0 HB THR A 1 -10.669 2.826 -2.765 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.114 5.031 -2.327 1.00 0.00 H new ATOM 0 HG21 THR A 1 -11.091 3.821 -0.536 1.00 0.00 H new ATOM 0 HG22 THR A 1 -10.750 2.076 -0.458 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.492 3.250 -0.002 1.00 0.00 H new ATOM 17 N PRO A 2 -6.521 3.000 -1.962 1.00 0.00 N ATOM 18 CA PRO A 2 -5.303 3.255 -1.182 1.00 0.00 C ATOM 19 C PRO A 2 -5.468 4.367 -0.146 1.00 0.00 C ATOM 20 O PRO A 2 -4.570 5.189 0.048 1.00 0.00 O ATOM 21 CB PRO A 2 -4.300 3.661 -2.260 1.00 0.00 C ATOM 22 CG PRO A 2 -5.124 4.338 -3.301 1.00 0.00 C ATOM 23 CD PRO A 2 -6.475 3.670 -3.279 1.00 0.00 C ATOM 0 HA PRO A 2 -5.006 2.389 -0.591 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.537 4.330 -1.861 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.782 2.793 -2.667 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.215 5.404 -3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.661 4.245 -4.283 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.281 4.396 -3.386 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.580 2.955 -4.095 1.00 0.00 H new ATOM 31 N TYR A 3 -6.610 4.368 0.531 1.00 0.00 N ATOM 32 CA TYR A 3 -6.889 5.352 1.562 1.00 0.00 C ATOM 33 C TYR A 3 -6.536 4.781 2.934 1.00 0.00 C ATOM 34 O TYR A 3 -5.693 5.333 3.640 1.00 0.00 O ATOM 35 CB TYR A 3 -8.360 5.767 1.515 1.00 0.00 C ATOM 36 CG TYR A 3 -8.582 7.139 0.917 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.183 8.285 1.595 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.189 7.290 -0.324 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.382 9.541 1.054 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.391 8.543 -0.871 1.00 0.00 C ATOM 41 CZ TYR A 3 -8.987 9.665 -0.179 1.00 0.00 C ATOM 42 OH TYR A 3 -9.188 10.914 -0.721 1.00 0.00 O ATOM 0 H TYR A 3 -7.360 3.693 0.381 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.278 6.237 1.383 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.918 5.032 0.935 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.766 5.750 2.526 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.709 8.192 2.561 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.508 6.414 -0.870 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.065 10.421 1.594 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.864 8.643 -1.837 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.625 10.825 -1.594 1.00 0.00 H new ATOM 52 N PRO A 4 -7.171 3.653 3.328 1.00 0.00 N ATOM 53 CA PRO A 4 -6.916 3.008 4.607 1.00 0.00 C ATOM 54 C PRO A 4 -5.836 1.918 4.532 1.00 0.00 C ATOM 55 O PRO A 4 -5.622 1.191 5.505 1.00 0.00 O ATOM 56 CB PRO A 4 -8.276 2.396 4.927 1.00 0.00 C ATOM 57 CG PRO A 4 -8.846 2.018 3.596 1.00 0.00 C ATOM 58 CD PRO A 4 -8.194 2.911 2.562 1.00 0.00 C ATOM 0 HA PRO A 4 -6.537 3.704 5.355 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.176 1.526 5.576 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.919 3.108 5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.650 0.968 3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.928 2.148 3.590 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.746 2.329 1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.917 3.585 2.104 1.00 0.00 H new ATOM 66 N VAL A 5 -5.151 1.801 3.384 1.00 0.00 N ATOM 67 CA VAL A 5 -4.103 0.794 3.228 1.00 0.00 C ATOM 68 C VAL A 5 -2.729 1.423 3.425 1.00 0.00 C ATOM 69 O VAL A 5 -2.162 2.012 2.505 1.00 0.00 O ATOM 70 CB VAL A 5 -4.157 0.082 1.849 1.00 0.00 C ATOM 71 CG1 VAL A 5 -4.384 -1.412 2.034 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.240 0.680 0.957 1.00 0.00 C ATOM 0 H VAL A 5 -5.305 2.386 2.562 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.279 0.039 3.994 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.197 0.234 1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.420 -1.898 1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.568 -1.834 2.620 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.327 -1.575 2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.251 0.159 -0.000 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.211 0.571 1.441 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.033 1.737 0.792 1.00 0.00 H new ATOM 82 N ASN A 6 -2.206 1.300 4.643 1.00 0.00 N ATOM 83 CA ASN A 6 -0.899 1.858 4.987 1.00 0.00 C ATOM 84 C ASN A 6 0.219 0.850 4.735 1.00 0.00 C ATOM 85 O ASN A 6 -0.038 -0.340 4.536 1.00 0.00 O ATOM 86 CB ASN A 6 -0.872 2.309 6.451 1.00 0.00 C ATOM 87 CG ASN A 6 -1.278 1.207 7.415 1.00 0.00 C ATOM 88 OD1 ASN A 6 -2.458 0.870 7.525 1.00 0.00 O ATOM 89 ND2 ASN A 6 -0.304 0.636 8.115 1.00 0.00 N ATOM 0 H ASN A 6 -2.670 0.816 5.412 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.733 2.723 4.345 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.131 2.653 6.702 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.542 3.160 6.577 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.520 -0.112 8.774 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.660 0.945 7.993 1.00 0.00 H new ATOM 96 N CYS A 7 1.460 1.336 4.752 1.00 0.00 N ATOM 97 CA CYS A 7 2.626 0.469 4.530 1.00 0.00 C ATOM 98 C CYS A 7 3.945 1.222 4.686 1.00 0.00 C ATOM 99 O CYS A 7 3.982 2.455 4.684 1.00 0.00 O ATOM 100 CB CYS A 7 2.588 -0.158 3.126 1.00 0.00 C ATOM 101 SG CYS A 7 2.345 1.038 1.768 1.00 0.00 S ATOM 0 H CYS A 7 1.687 2.317 4.915 1.00 0.00 H new ATOM 0 HA CYS A 7 2.573 -0.310 5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.521 -0.696 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.785 -0.894 3.093 1.00 0.00 H new ATOM 106 N LYS A 8 5.030 0.452 4.784 1.00 0.00 N ATOM 107 CA LYS A 8 6.378 1.003 4.895 1.00 0.00 C ATOM 108 C LYS A 8 7.143 0.732 3.595 1.00 0.00 C ATOM 109 O LYS A 8 7.864 1.595 3.095 1.00 0.00 O ATOM 110 CB LYS A 8 7.120 0.395 6.093 1.00 0.00 C ATOM 111 CG LYS A 8 6.301 0.374 7.378 1.00 0.00 C ATOM 112 CD LYS A 8 5.685 -0.995 7.628 1.00 0.00 C ATOM 113 CE LYS A 8 4.963 -1.047 8.966 1.00 0.00 C ATOM 114 NZ LYS A 8 3.904 -2.096 8.988 1.00 0.00 N ATOM 0 H LYS A 8 4.998 -0.567 4.789 1.00 0.00 H new ATOM 0 HA LYS A 8 6.310 2.079 5.058 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.416 -0.624 5.846 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.036 0.960 6.266 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.937 0.646 8.220 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.512 1.123 7.319 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.985 -1.232 6.827 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.465 -1.756 7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.684 -1.243 9.760 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.515 -0.075 9.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.437 -2.098 9.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.202 -1.896 8.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.334 -3.027 8.815 1.00 0.00 H new ATOM 128 N THR A 9 6.948 -0.474 3.042 1.00 0.00 N ATOM 129 CA THR A 9 7.580 -0.880 1.785 1.00 0.00 C ATOM 130 C THR A 9 6.507 -1.291 0.765 1.00 0.00 C ATOM 131 O THR A 9 5.310 -1.201 1.046 1.00 0.00 O ATOM 132 CB THR A 9 8.565 -2.035 2.016 1.00 0.00 C ATOM 133 OG1 THR A 9 7.880 -3.222 2.380 1.00 0.00 O ATOM 134 CG2 THR A 9 9.589 -1.745 3.096 1.00 0.00 C ATOM 0 H THR A 9 6.350 -1.190 3.454 1.00 0.00 H new ATOM 0 HA THR A 9 8.138 -0.031 1.391 1.00 0.00 H new ATOM 0 HB THR A 9 9.086 -2.158 1.067 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.528 -3.944 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.253 -2.602 3.207 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.173 -0.868 2.818 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.078 -1.556 4.040 1.00 0.00 H new ATOM 142 N ASP A 10 6.938 -1.739 -0.418 1.00 0.00 N ATOM 143 CA ASP A 10 6.007 -2.152 -1.474 1.00 0.00 C ATOM 144 C ASP A 10 5.117 -3.320 -1.031 1.00 0.00 C ATOM 145 O ASP A 10 3.890 -3.210 -1.028 1.00 0.00 O ATOM 146 CB ASP A 10 6.771 -2.545 -2.745 1.00 0.00 C ATOM 147 CG ASP A 10 7.454 -1.366 -3.417 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.819 -0.297 -3.544 1.00 0.00 O ATOM 149 OD2 ASP A 10 8.627 -1.515 -3.820 1.00 0.00 O ATOM 0 H ASP A 10 7.923 -1.825 -0.669 1.00 0.00 H new ATOM 0 HA ASP A 10 5.365 -1.296 -1.683 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.520 -3.297 -2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.079 -3.007 -3.450 1.00 0.00 H new ATOM 154 N ARG A 11 5.741 -4.442 -0.672 1.00 0.00 N ATOM 155 CA ARG A 11 5.000 -5.638 -0.247 1.00 0.00 C ATOM 156 C ARG A 11 4.317 -5.469 1.117 1.00 0.00 C ATOM 157 O ARG A 11 3.634 -6.383 1.583 1.00 0.00 O ATOM 158 CB ARG A 11 5.922 -6.864 -0.211 1.00 0.00 C ATOM 159 CG ARG A 11 7.283 -6.618 0.426 1.00 0.00 C ATOM 160 CD ARG A 11 8.366 -6.440 -0.630 1.00 0.00 C ATOM 161 NE ARG A 11 9.487 -5.637 -0.140 1.00 0.00 N ATOM 162 CZ ARG A 11 10.367 -5.019 -0.932 1.00 0.00 C ATOM 163 NH1 ARG A 11 10.265 -5.100 -2.257 1.00 0.00 N ATOM 164 NH2 ARG A 11 11.358 -4.316 -0.394 1.00 0.00 N ATOM 0 H ARG A 11 6.755 -4.551 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 11 4.215 -5.787 -0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.420 -7.663 0.334 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.072 -7.219 -1.231 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.237 -5.729 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.539 -7.455 1.075 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.731 -7.418 -0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.937 -5.963 -1.511 1.00 0.00 H new ATOM 0 HE ARG A 11 9.603 -5.544 0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.508 -5.639 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.944 -4.623 -2.851 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.444 -4.250 0.620 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.032 -3.842 -0.995 1.00 0.00 H new ATOM 178 N ASP A 12 4.470 -4.302 1.744 1.00 0.00 N ATOM 179 CA ASP A 12 3.838 -4.052 3.038 1.00 0.00 C ATOM 180 C ASP A 12 2.358 -3.769 2.843 1.00 0.00 C ATOM 181 O ASP A 12 1.532 -4.094 3.698 1.00 0.00 O ATOM 182 CB ASP A 12 4.509 -2.889 3.769 1.00 0.00 C ATOM 183 CG ASP A 12 5.565 -3.343 4.764 1.00 0.00 C ATOM 184 OD1 ASP A 12 5.447 -4.467 5.299 1.00 0.00 O ATOM 185 OD2 ASP A 12 6.510 -2.569 5.012 1.00 0.00 O ATOM 0 H ASP A 12 5.020 -3.523 1.381 1.00 0.00 H new ATOM 0 HA ASP A 12 3.956 -4.944 3.653 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.969 -2.224 3.038 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.749 -2.310 4.293 1.00 0.00 H new ATOM 190 N CYS A 13 2.025 -3.193 1.689 1.00 0.00 N ATOM 191 CA CYS A 13 0.643 -2.905 1.354 1.00 0.00 C ATOM 192 C CYS A 13 0.020 -4.102 0.629 1.00 0.00 C ATOM 193 O CYS A 13 -0.975 -3.951 -0.081 1.00 0.00 O ATOM 194 CB CYS A 13 0.556 -1.651 0.483 1.00 0.00 C ATOM 195 SG CYS A 13 -0.761 -0.496 0.977 1.00 0.00 S ATOM 0 H CYS A 13 2.698 -2.919 0.974 1.00 0.00 H new ATOM 0 HA CYS A 13 0.089 -2.724 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.513 -1.130 0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.393 -1.951 -0.552 1.00 0.00 H new ATOM 200 N VAL A 14 0.611 -5.297 0.819 1.00 0.00 N ATOM 201 CA VAL A 14 0.114 -6.519 0.189 1.00 0.00 C ATOM 202 C VAL A 14 -1.396 -6.686 0.397 1.00 0.00 C ATOM 203 O VAL A 14 -2.068 -7.331 -0.409 1.00 0.00 O ATOM 204 CB VAL A 14 0.861 -7.767 0.715 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.317 -8.208 2.067 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.788 -8.898 -0.303 1.00 0.00 C ATOM 0 H VAL A 14 1.434 -5.434 1.406 1.00 0.00 H new ATOM 0 HA VAL A 14 0.305 -6.425 -0.880 1.00 0.00 H new ATOM 0 HB VAL A 14 1.909 -7.501 0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.863 -9.087 2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.439 -7.401 2.789 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.741 -8.452 1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.318 -9.769 0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.255 -9.159 -0.483 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.248 -8.577 -1.237 1.00 0.00 H new ATOM 216 N MET A 15 -1.928 -6.081 1.470 1.00 0.00 N ATOM 217 CA MET A 15 -3.363 -6.142 1.760 1.00 0.00 C ATOM 218 C MET A 15 -4.171 -5.706 0.533 1.00 0.00 C ATOM 219 O MET A 15 -5.300 -6.155 0.334 1.00 0.00 O ATOM 220 CB MET A 15 -3.712 -5.253 2.961 1.00 0.00 C ATOM 221 CG MET A 15 -2.905 -5.560 4.214 1.00 0.00 C ATOM 222 SD MET A 15 -3.032 -7.286 4.722 1.00 0.00 S ATOM 223 CE MET A 15 -2.041 -7.273 6.214 1.00 0.00 C ATOM 0 H MET A 15 -1.385 -5.546 2.148 1.00 0.00 H new ATOM 0 HA MET A 15 -3.619 -7.173 2.006 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.554 -4.210 2.686 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.772 -5.366 3.187 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.858 -5.315 4.035 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.248 -4.920 5.027 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.023 -8.273 6.647 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.024 -6.963 5.973 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.472 -6.575 6.931 1.00 0.00 H new ATOM 233 N CYS A 16 -3.576 -4.835 -0.292 1.00 0.00 N ATOM 234 CA CYS A 16 -4.228 -4.349 -1.504 1.00 0.00 C ATOM 235 C CYS A 16 -4.035 -5.331 -2.661 1.00 0.00 C ATOM 236 O CYS A 16 -4.985 -5.638 -3.380 1.00 0.00 O ATOM 237 CB CYS A 16 -3.674 -2.975 -1.896 1.00 0.00 C ATOM 238 SG CYS A 16 -4.808 -1.595 -1.553 1.00 0.00 S ATOM 0 H CYS A 16 -2.642 -4.455 -0.137 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.294 -4.260 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.739 -2.805 -1.361 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.436 -2.981 -2.960 1.00 0.00 H new ATOM 243 N GLY A 17 -2.804 -5.826 -2.833 1.00 0.00 N ATOM 244 CA GLY A 17 -2.525 -6.770 -3.907 1.00 0.00 C ATOM 245 C GLY A 17 -1.119 -7.352 -3.850 1.00 0.00 C ATOM 246 O GLY A 17 -0.422 -7.223 -2.842 1.00 0.00 O ATOM 0 H GLY A 17 -2.001 -5.590 -2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.249 -7.584 -3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.665 -6.270 -4.866 1.00 0.00 H new ATOM 250 N LEU A 18 -0.707 -7.991 -4.948 1.00 0.00 N ATOM 251 CA LEU A 18 0.617 -8.601 -5.052 1.00 0.00 C ATOM 252 C LEU A 18 1.628 -7.617 -5.641 1.00 0.00 C ATOM 253 O LEU A 18 1.927 -7.651 -6.837 1.00 0.00 O ATOM 254 CB LEU A 18 0.563 -9.878 -5.901 1.00 0.00 C ATOM 255 CG LEU A 18 -0.648 -10.784 -5.653 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.880 -11.700 -6.847 1.00 0.00 C ATOM 257 CD2 LEU A 18 -0.456 -11.599 -4.381 1.00 0.00 C ATOM 0 H LEU A 18 -1.280 -8.099 -5.785 1.00 0.00 H new ATOM 0 HA LEU A 18 0.942 -8.866 -4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.573 -9.595 -6.953 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.470 -10.454 -5.717 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.529 -10.155 -5.525 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.743 -12.337 -6.655 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.064 -11.098 -7.737 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.001 -12.322 -7.005 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.326 -12.236 -4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.435 -12.219 -4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.339 -10.926 -3.532 1.00 0.00 H new ATOM 269 N GLY A 19 2.139 -6.739 -4.789 1.00 0.00 N ATOM 270 CA GLY A 19 3.109 -5.741 -5.221 1.00 0.00 C ATOM 271 C GLY A 19 2.486 -4.365 -5.322 1.00 0.00 C ATOM 272 O GLY A 19 2.086 -3.935 -6.405 1.00 0.00 O ATOM 0 H GLY A 19 1.900 -6.697 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.941 -5.713 -4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.519 -6.027 -6.189 1.00 0.00 H new ATOM 276 N ILE A 20 2.371 -3.688 -4.181 1.00 0.00 N ATOM 277 CA ILE A 20 1.752 -2.371 -4.123 1.00 0.00 C ATOM 278 C ILE A 20 2.760 -1.281 -3.789 1.00 0.00 C ATOM 279 O ILE A 20 3.407 -1.326 -2.746 1.00 0.00 O ATOM 280 CB ILE A 20 0.639 -2.347 -3.055 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.074 -3.751 -2.831 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.466 -1.376 -3.443 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.399 -4.420 -4.104 1.00 0.00 C ATOM 0 H ILE A 20 2.702 -4.035 -3.281 1.00 0.00 H new ATOM 0 HA ILE A 20 1.337 -2.175 -5.112 1.00 0.00 H new ATOM 0 HB ILE A 20 1.077 -2.002 -2.118 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.839 -4.372 -2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.758 -3.692 -2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.238 -1.378 -2.674 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.051 -0.372 -3.539 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.901 -1.681 -4.395 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.787 -5.412 -3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.187 -3.820 -4.559 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.436 -4.511 -4.799 1.00 0.00 H new ATOM 295 N SER A 21 2.868 -0.282 -4.662 1.00 0.00 N ATOM 296 CA SER A 21 3.777 0.830 -4.422 1.00 0.00 C ATOM 297 C SER A 21 3.365 1.550 -3.139 1.00 0.00 C ATOM 298 O SER A 21 2.179 1.796 -2.913 1.00 0.00 O ATOM 299 CB SER A 21 3.771 1.800 -5.607 1.00 0.00 C ATOM 300 OG SER A 21 4.407 1.227 -6.737 1.00 0.00 O ATOM 0 H SER A 21 2.342 -0.222 -5.534 1.00 0.00 H new ATOM 0 HA SER A 21 4.791 0.445 -4.310 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.744 2.065 -5.859 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.279 2.723 -5.328 1.00 0.00 H new ATOM 0 HG SER A 21 4.389 1.865 -7.481 1.00 0.00 H new ATOM 306 N CYS A 22 4.337 1.865 -2.287 1.00 0.00 N ATOM 307 CA CYS A 22 4.042 2.535 -1.024 1.00 0.00 C ATOM 308 C CYS A 22 4.391 4.021 -1.082 1.00 0.00 C ATOM 309 O CYS A 22 5.521 4.394 -1.401 1.00 0.00 O ATOM 310 CB CYS A 22 4.789 1.860 0.132 1.00 0.00 C ATOM 311 SG CYS A 22 4.049 2.150 1.774 1.00 0.00 S ATOM 0 H CYS A 22 5.326 1.670 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 22 2.969 2.449 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.826 0.786 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.819 2.218 0.142 1.00 0.00 H new ATOM 316 N LYS A 23 3.412 4.859 -0.743 1.00 0.00 N ATOM 317 CA LYS A 23 3.594 6.307 -0.721 1.00 0.00 C ATOM 318 C LYS A 23 3.941 6.748 0.697 1.00 0.00 C ATOM 319 O LYS A 23 4.429 5.938 1.479 1.00 0.00 O ATOM 320 CB LYS A 23 2.326 7.014 -1.231 1.00 0.00 C ATOM 321 CG LYS A 23 1.170 7.013 -0.241 1.00 0.00 C ATOM 322 CD LYS A 23 -0.166 7.180 -0.947 1.00 0.00 C ATOM 323 CE LYS A 23 -0.654 8.620 -0.898 1.00 0.00 C ATOM 324 NZ LYS A 23 -1.336 9.018 -2.160 1.00 0.00 N ATOM 0 H LYS A 23 2.476 4.554 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 23 4.414 6.584 -1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.574 8.045 -1.481 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.001 6.532 -2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.172 6.079 0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.306 7.819 0.480 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.070 6.864 -1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.907 6.529 -0.482 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.340 8.742 -0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.191 9.284 -0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.654 10.006 -2.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.674 8.926 -2.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.158 8.401 -2.320 1.00 0.00 H new ATOM 338 N ASN A 24 3.692 8.024 1.009 1.00 0.00 N ATOM 339 CA ASN A 24 3.975 8.603 2.326 1.00 0.00 C ATOM 340 C ASN A 24 3.303 7.816 3.460 1.00 0.00 C ATOM 341 O ASN A 24 2.415 8.320 4.151 1.00 0.00 O ATOM 342 CB ASN A 24 3.527 10.069 2.361 1.00 0.00 C ATOM 343 CG ASN A 24 4.449 10.944 3.192 1.00 0.00 C ATOM 344 OD1 ASN A 24 4.027 11.548 4.177 1.00 0.00 O ATOM 345 ND2 ASN A 24 5.717 11.020 2.797 1.00 0.00 N ATOM 0 H ASN A 24 3.286 8.688 0.350 1.00 0.00 H new ATOM 0 HA ASN A 24 5.052 8.546 2.486 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.485 10.456 1.343 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.516 10.126 2.765 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.380 11.595 3.317 1.00 0.00 H new ATOM 0 HD22 ASN A 24 6.027 10.503 1.974 1.00 0.00 H new ATOM 352 N GLY A 25 3.737 6.575 3.627 1.00 0.00 N ATOM 353 CA GLY A 25 3.198 5.702 4.651 1.00 0.00 C ATOM 354 C GLY A 25 1.857 5.100 4.266 1.00 0.00 C ATOM 355 O GLY A 25 1.120 4.631 5.135 1.00 0.00 O ATOM 0 H GLY A 25 4.469 6.150 3.058 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.908 4.899 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.086 6.263 5.579 1.00 0.00 H new ATOM 359 N TYR A 26 1.529 5.108 2.968 1.00 0.00 N ATOM 360 CA TYR A 26 0.250 4.556 2.514 1.00 0.00 C ATOM 361 C TYR A 26 0.362 3.859 1.159 1.00 0.00 C ATOM 362 O TYR A 26 1.436 3.802 0.563 1.00 0.00 O ATOM 363 CB TYR A 26 -0.811 5.661 2.449 1.00 0.00 C ATOM 364 CG TYR A 26 -1.228 6.174 3.808 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.721 5.306 4.774 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.121 7.521 4.129 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.096 5.763 6.019 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.495 7.988 5.374 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.982 7.105 6.316 1.00 0.00 C ATOM 370 OH TYR A 26 -2.354 7.565 7.558 1.00 0.00 O ATOM 0 H TYR A 26 2.120 5.484 2.227 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.049 3.802 3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.424 6.492 1.858 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.689 5.281 1.927 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.812 4.254 4.545 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.739 8.214 3.394 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.477 5.074 6.758 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.407 9.038 5.609 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.210 8.533 7.605 1.00 0.00 H new ATOM 380 N CYS A 27 -0.767 3.325 0.688 1.00 0.00 N ATOM 381 CA CYS A 27 -0.827 2.620 -0.589 1.00 0.00 C ATOM 382 C CYS A 27 -0.868 3.599 -1.758 1.00 0.00 C ATOM 383 O CYS A 27 -1.468 4.671 -1.663 1.00 0.00 O ATOM 384 CB CYS A 27 -2.062 1.715 -0.631 1.00 0.00 C ATOM 385 SG CYS A 27 -1.686 -0.060 -0.774 1.00 0.00 S ATOM 0 H CYS A 27 -1.659 3.370 1.180 1.00 0.00 H new ATOM 0 HA CYS A 27 0.074 2.013 -0.681 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.649 1.878 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.686 2.011 -1.474 1.00 0.00 H new ATOM 390 N GLN A 28 -0.230 3.220 -2.861 1.00 0.00 N ATOM 391 CA GLN A 28 -0.193 4.060 -4.054 1.00 0.00 C ATOM 392 C GLN A 28 -1.365 3.753 -4.989 1.00 0.00 C ATOM 393 O GLN A 28 -1.950 4.664 -5.575 1.00 0.00 O ATOM 394 CB GLN A 28 1.130 3.870 -4.799 1.00 0.00 C ATOM 395 CG GLN A 28 2.192 4.896 -4.430 1.00 0.00 C ATOM 396 CD GLN A 28 3.282 5.015 -5.480 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.003 5.083 -6.677 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.536 5.039 -5.036 1.00 0.00 N ATOM 0 H GLN A 28 0.269 2.335 -2.954 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.278 5.098 -3.731 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.514 2.871 -4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.944 3.922 -5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.719 5.868 -4.291 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.641 4.621 -3.476 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.724 4.980 -4.035 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.309 5.116 -5.696 1.00 0.00 H new ATOM 407 N GLY A 29 -1.697 2.466 -5.133 1.00 0.00 N ATOM 408 CA GLY A 29 -2.787 2.076 -6.007 1.00 0.00 C ATOM 409 C GLY A 29 -3.167 0.612 -5.863 1.00 0.00 C ATOM 410 O GLY A 29 -2.538 -0.253 -6.467 1.00 0.00 O ATOM 0 H GLY A 29 -1.229 1.693 -4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.658 2.695 -5.791 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.505 2.273 -7.041 1.00 0.00 H new ATOM 414 N CYS A 30 -4.199 0.357 -5.053 1.00 0.00 N ATOM 415 CA CYS A 30 -4.713 -0.988 -4.787 1.00 0.00 C ATOM 416 C CYS A 30 -4.737 -1.847 -6.047 1.00 0.00 C ATOM 417 O CYS A 30 -5.720 -1.867 -6.791 1.00 0.00 O ATOM 418 CB CYS A 30 -6.125 -0.905 -4.196 1.00 0.00 C ATOM 419 SG CYS A 30 -6.400 -1.979 -2.751 1.00 0.00 S ATOM 0 H CYS A 30 -4.707 1.090 -4.557 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.039 -1.459 -4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -6.326 0.127 -3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.846 -1.167 -4.971 1.00 0.00 H new ATOM 424 N THR A 31 -3.636 -2.546 -6.270 1.00 0.00 N ATOM 425 CA THR A 31 -3.485 -3.418 -7.436 1.00 0.00 C ATOM 426 C THR A 31 -3.868 -4.868 -7.097 1.00 0.00 C ATOM 427 O THR A 31 -3.536 -5.775 -7.890 1.00 0.00 O ATOM 428 CB THR A 31 -2.040 -3.342 -7.961 1.00 0.00 C ATOM 429 OG1 THR A 31 -1.969 -3.749 -9.317 1.00 0.00 O ATOM 430 CG2 THR A 31 -1.060 -4.192 -7.178 1.00 0.00 C ATOM 431 OXT THR A 31 -4.512 -5.081 -6.049 1.00 0.00 O ATOM 0 H THR A 31 -2.823 -2.529 -5.655 1.00 0.00 H new ATOM 0 HA THR A 31 -4.163 -3.074 -8.217 1.00 0.00 H new ATOM 0 HB THR A 31 -1.758 -2.295 -7.846 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.440 -4.601 -9.428 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.063 -4.087 -7.607 1.00 0.00 H new ATOM 0 HG22 THR A 31 -1.044 -3.865 -6.138 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.367 -5.237 -7.225 1.00 0.00 H new TER 439 THR A 31