USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 CYS N :NH3+ -137:sc= 0.328 (180deg=0.025) USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= 0.00207 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0206 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 169:sc= 0.378 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.1) USER MOD Single : A 32 SER OG : rot 96:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.579 1.468 -5.774 1.00 0.00 N ATOM 2 CA CYS A 1 6.542 1.676 -4.738 1.00 0.00 C ATOM 3 C CYS A 1 5.370 2.547 -5.257 1.00 0.00 C ATOM 4 O CYS A 1 5.197 2.808 -6.453 1.00 0.00 O ATOM 5 CB CYS A 1 7.205 2.180 -3.454 1.00 0.00 C ATOM 6 SG CYS A 1 8.139 3.691 -3.721 1.00 0.00 S ATOM 0 H1 CYS A 1 7.887 0.475 -5.763 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.187 1.698 -6.709 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.393 2.085 -5.579 1.00 0.00 H new ATOM 0 HA CYS A 1 6.065 0.727 -4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.440 2.356 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.869 1.409 -3.063 1.00 0.00 H new ATOM 13 N ILE A 2 4.524 2.919 -4.285 1.00 0.00 N ATOM 14 CA ILE A 2 3.231 3.600 -4.521 1.00 0.00 C ATOM 15 C ILE A 2 3.101 4.976 -3.776 1.00 0.00 C ATOM 16 O ILE A 2 3.539 5.068 -2.625 1.00 0.00 O ATOM 17 CB ILE A 2 2.102 2.606 -4.099 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.124 1.223 -4.830 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.653 3.146 -4.247 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.504 0.147 -3.958 1.00 0.00 C ATOM 0 H ILE A 2 4.717 2.755 -3.297 1.00 0.00 H new ATOM 0 HA ILE A 2 3.152 3.857 -5.577 1.00 0.00 H new ATOM 0 HB ILE A 2 2.350 2.480 -3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.579 1.295 -5.771 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.151 0.952 -5.076 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.055 2.381 -3.928 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.531 4.034 -3.627 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.465 3.403 -5.290 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.529 -0.807 -4.484 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.067 0.063 -3.028 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.470 0.411 -3.734 1.00 0.00 H new ATOM 32 N PRO A 3 2.438 6.031 -4.345 1.00 0.00 N ATOM 33 CA PRO A 3 2.170 7.308 -3.630 1.00 0.00 C ATOM 34 C PRO A 3 1.019 7.182 -2.572 1.00 0.00 C ATOM 35 O PRO A 3 0.265 6.205 -2.564 1.00 0.00 O ATOM 36 CB PRO A 3 1.848 8.256 -4.801 1.00 0.00 C ATOM 37 CG PRO A 3 1.227 7.378 -5.890 1.00 0.00 C ATOM 38 CD PRO A 3 1.896 6.013 -5.721 1.00 0.00 C ATOM 0 HA PRO A 3 2.999 7.659 -3.015 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.158 9.041 -4.491 1.00 0.00 H new ATOM 0 HB3 PRO A 3 2.750 8.750 -5.164 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.146 7.306 -5.771 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.412 7.789 -6.883 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.181 5.202 -5.855 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.687 5.865 -6.457 1.00 0.00 H new ATOM 46 N LYS A 4 0.871 8.175 -1.676 1.00 0.00 N ATOM 47 CA LYS A 4 -0.110 8.098 -0.555 1.00 0.00 C ATOM 48 C LYS A 4 -1.587 8.267 -0.994 1.00 0.00 C ATOM 49 O LYS A 4 -1.943 8.954 -1.956 1.00 0.00 O ATOM 50 CB LYS A 4 0.264 9.088 0.565 1.00 0.00 C ATOM 51 CG LYS A 4 0.135 8.442 1.973 1.00 0.00 C ATOM 52 CD LYS A 4 0.113 9.543 3.021 1.00 0.00 C ATOM 53 CE LYS A 4 0.111 9.121 4.500 1.00 0.00 C ATOM 54 NZ LYS A 4 1.412 8.610 4.966 1.00 0.00 N ATOM 0 H LYS A 4 1.411 9.040 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.044 7.082 -0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.286 9.435 0.417 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.382 9.964 0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.776 7.847 2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.970 7.765 2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.981 10.181 2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.771 10.156 2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.176 9.975 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.647 8.352 4.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.286 8.114 5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.799 7.951 4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.071 9.404 5.095 1.00 0.00 H new ATOM 68 N TRP A 5 -2.410 7.549 -0.217 1.00 0.00 N ATOM 69 CA TRP A 5 -3.887 7.384 -0.397 1.00 0.00 C ATOM 70 C TRP A 5 -4.267 6.928 -1.838 1.00 0.00 C ATOM 71 O TRP A 5 -5.036 7.573 -2.559 1.00 0.00 O ATOM 72 CB TRP A 5 -4.670 8.650 0.078 1.00 0.00 C ATOM 73 CG TRP A 5 -4.559 8.857 1.597 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.357 9.226 2.218 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.361 8.358 2.608 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.356 8.944 3.588 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.618 8.419 3.816 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.618 7.702 2.569 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.137 7.833 4.995 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -7.118 7.152 3.751 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.389 7.217 4.945 1.00 0.00 C ATOM 0 H TRP A 5 -2.064 7.038 0.595 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.201 6.568 0.254 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.284 9.530 -0.437 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.720 8.553 -0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.526 9.677 1.697 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.603 9.090 4.261 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.175 7.630 1.647 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.575 7.862 5.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.084 6.668 3.744 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.803 6.783 5.843 1.00 0.00 H new ATOM 92 N ASN A 6 -3.674 5.784 -2.217 1.00 0.00 N ATOM 93 CA ASN A 6 -3.777 5.222 -3.574 1.00 0.00 C ATOM 94 C ASN A 6 -4.463 3.840 -3.471 1.00 0.00 C ATOM 95 O ASN A 6 -5.679 3.748 -3.275 1.00 0.00 O ATOM 96 CB ASN A 6 -2.354 5.357 -4.219 1.00 0.00 C ATOM 97 CG ASN A 6 -2.282 5.043 -5.727 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.088 3.899 -6.137 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.419 6.044 -6.581 1.00 0.00 N ATOM 0 H ASN A 6 -3.106 5.219 -1.586 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.428 5.741 -4.277 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.995 6.374 -4.059 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.670 4.691 -3.693 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.364 5.869 -7.584 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.580 6.990 -6.236 1.00 0.00 H new ATOM 106 N ARG A 7 -3.656 2.799 -3.623 1.00 0.00 N ATOM 107 CA ARG A 7 -4.063 1.375 -3.608 1.00 0.00 C ATOM 108 C ARG A 7 -2.783 0.488 -3.643 1.00 0.00 C ATOM 109 O ARG A 7 -1.846 0.779 -4.396 1.00 0.00 O ATOM 110 CB ARG A 7 -5.062 0.975 -4.726 1.00 0.00 C ATOM 111 CG ARG A 7 -4.566 1.308 -6.141 1.00 0.00 C ATOM 112 CD ARG A 7 -5.509 0.914 -7.295 1.00 0.00 C ATOM 113 NE ARG A 7 -6.731 1.759 -7.371 1.00 0.00 N ATOM 114 CZ ARG A 7 -7.958 1.393 -6.948 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.240 0.211 -6.406 1.00 0.00 N ATOM 116 NH2 ARG A 7 -8.942 2.264 -7.077 1.00 0.00 N ATOM 0 H ARG A 7 -2.653 2.914 -3.767 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.618 1.210 -2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.258 -0.095 -4.661 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.010 1.484 -4.553 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.383 2.381 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.608 0.812 -6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.967 0.985 -8.238 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.803 -0.129 -7.175 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.633 2.690 -7.776 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.504 -0.485 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.193 0.001 -6.108 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.761 3.181 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.883 2.020 -6.767 1.00 0.00 H new ATOM 130 N CYS A 8 -2.749 -0.600 -2.845 1.00 0.00 N ATOM 131 CA CYS A 8 -1.552 -1.460 -2.701 1.00 0.00 C ATOM 132 C CYS A 8 -1.928 -2.965 -2.555 1.00 0.00 C ATOM 133 O CYS A 8 -3.106 -3.340 -2.519 1.00 0.00 O ATOM 134 CB CYS A 8 -0.682 -0.913 -1.538 1.00 0.00 C ATOM 135 SG CYS A 8 -1.303 -1.270 0.088 1.00 0.00 S ATOM 0 H CYS A 8 -3.544 -0.907 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.955 -1.420 -3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.322 -1.328 -1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.591 0.168 -1.648 1.00 0.00 H new ATOM 140 N GLY A 9 -0.901 -3.839 -2.515 1.00 0.00 N ATOM 141 CA GLY A 9 -1.106 -5.286 -2.410 1.00 0.00 C ATOM 142 C GLY A 9 0.203 -6.104 -2.381 1.00 0.00 C ATOM 143 O GLY A 9 0.701 -6.383 -3.471 1.00 0.00 O ATOM 0 H GLY A 9 0.079 -3.560 -2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.675 -5.497 -1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.712 -5.619 -3.252 1.00 0.00 H new ATOM 147 N PRO A 10 0.776 -6.539 -1.221 1.00 0.00 N ATOM 148 CA PRO A 10 1.970 -7.438 -1.189 1.00 0.00 C ATOM 149 C PRO A 10 1.757 -8.912 -1.587 1.00 0.00 C ATOM 150 O PRO A 10 2.603 -9.488 -2.274 1.00 0.00 O ATOM 151 CB PRO A 10 2.470 -7.337 0.264 1.00 0.00 C ATOM 152 CG PRO A 10 1.302 -6.778 1.082 1.00 0.00 C ATOM 153 CD PRO A 10 0.466 -5.962 0.099 1.00 0.00 C ATOM 0 HA PRO A 10 2.674 -7.106 -1.952 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.775 -8.314 0.639 1.00 0.00 H new ATOM 0 HB3 PRO A 10 3.340 -6.684 0.331 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.713 -7.582 1.524 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.660 -6.156 1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.598 -6.038 0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.726 -4.904 0.140 1.00 0.00 H new ATOM 161 N LYS A 11 0.674 -9.542 -1.118 1.00 0.00 N ATOM 162 CA LYS A 11 0.293 -10.889 -1.582 1.00 0.00 C ATOM 163 C LYS A 11 -0.171 -10.902 -3.093 1.00 0.00 C ATOM 164 O LYS A 11 -0.239 -11.974 -3.698 1.00 0.00 O ATOM 165 CB LYS A 11 -0.810 -11.444 -0.657 1.00 0.00 C ATOM 166 CG LYS A 11 -0.534 -11.627 0.854 1.00 0.00 C ATOM 167 CD LYS A 11 0.631 -12.564 1.238 1.00 0.00 C ATOM 168 CE LYS A 11 0.410 -14.043 0.863 1.00 0.00 C ATOM 169 NZ LYS A 11 1.535 -14.886 1.307 1.00 0.00 N ATOM 0 H LYS A 11 0.045 -9.146 -0.420 1.00 0.00 H new ATOM 0 HA LYS A 11 1.174 -11.529 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.673 -10.785 -0.751 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.106 -12.416 -1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.337 -10.645 1.285 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.443 -12.005 1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.540 -12.211 0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.797 -12.495 2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.515 -14.400 1.316 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.291 -14.132 -0.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.355 -15.875 1.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.413 -14.559 0.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.632 -14.819 2.340 1.00 0.00 H new ATOM 183 N MET A 12 -0.473 -9.713 -3.678 1.00 0.00 N ATOM 184 CA MET A 12 -0.804 -9.506 -5.088 1.00 0.00 C ATOM 185 C MET A 12 0.467 -9.235 -5.960 1.00 0.00 C ATOM 186 O MET A 12 0.618 -9.880 -7.002 1.00 0.00 O ATOM 187 CB MET A 12 -1.864 -8.371 -5.141 1.00 0.00 C ATOM 188 CG MET A 12 -2.545 -8.174 -6.501 1.00 0.00 C ATOM 189 SD MET A 12 -3.641 -9.565 -6.870 1.00 0.00 S ATOM 190 CE MET A 12 -5.182 -9.025 -6.095 1.00 0.00 C ATOM 0 H MET A 12 -0.489 -8.843 -3.145 1.00 0.00 H new ATOM 0 HA MET A 12 -1.226 -10.409 -5.529 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.632 -8.578 -4.395 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.385 -7.435 -4.854 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.116 -7.245 -6.497 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.790 -8.081 -7.282 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.949 -9.785 -6.243 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.020 -8.876 -5.028 1.00 0.00 H new ATOM 0 HE3 MET A 12 -5.508 -8.088 -6.547 1.00 0.00 H new ATOM 200 N ASP A 13 1.343 -8.277 -5.567 1.00 0.00 N ATOM 201 CA ASP A 13 2.548 -7.878 -6.347 1.00 0.00 C ATOM 202 C ASP A 13 3.860 -7.518 -5.592 1.00 0.00 C ATOM 203 O ASP A 13 4.767 -6.933 -6.192 1.00 0.00 O ATOM 204 CB ASP A 13 2.091 -6.777 -7.342 1.00 0.00 C ATOM 205 CG ASP A 13 2.932 -6.639 -8.620 1.00 0.00 C ATOM 206 OD1 ASP A 13 2.915 -7.466 -9.532 1.00 0.00 O ATOM 207 OD2 ASP A 13 3.694 -5.499 -8.625 1.00 0.00 O ATOM 0 H ASP A 13 1.236 -7.756 -4.697 1.00 0.00 H new ATOM 0 HA ASP A 13 2.898 -8.784 -6.842 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.059 -6.979 -7.629 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.095 -5.819 -6.822 1.00 0.00 H new ATOM 213 N GLY A 14 4.014 -7.955 -4.331 1.00 0.00 N ATOM 214 CA GLY A 14 5.180 -7.643 -3.448 1.00 0.00 C ATOM 215 C GLY A 14 5.795 -6.244 -3.526 1.00 0.00 C ATOM 216 O GLY A 14 7.019 -6.085 -3.558 1.00 0.00 O ATOM 0 H GLY A 14 3.322 -8.550 -3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.871 -7.813 -2.417 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.967 -8.365 -3.668 1.00 0.00 H new ATOM 220 N VAL A 15 4.889 -5.261 -3.539 1.00 0.00 N ATOM 221 CA VAL A 15 5.229 -3.861 -3.769 1.00 0.00 C ATOM 222 C VAL A 15 4.608 -2.990 -2.641 1.00 0.00 C ATOM 223 O VAL A 15 3.496 -2.478 -2.813 1.00 0.00 O ATOM 224 CB VAL A 15 4.842 -3.544 -5.256 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.326 -3.621 -5.580 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.400 -2.181 -5.693 1.00 0.00 C ATOM 0 H VAL A 15 3.893 -5.420 -3.389 1.00 0.00 H new ATOM 0 HA VAL A 15 6.290 -3.623 -3.691 1.00 0.00 H new ATOM 0 HB VAL A 15 5.305 -4.347 -5.830 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.166 -3.385 -6.632 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.961 -4.627 -5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.785 -2.905 -4.961 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.117 -1.987 -6.728 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.993 -1.399 -5.052 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.487 -2.189 -5.610 1.00 0.00 H new ATOM 236 N PRO A 16 5.291 -2.769 -1.478 1.00 0.00 N ATOM 237 CA PRO A 16 4.794 -1.845 -0.432 1.00 0.00 C ATOM 238 C PRO A 16 4.896 -0.352 -0.882 1.00 0.00 C ATOM 239 O PRO A 16 5.363 -0.025 -1.980 1.00 0.00 O ATOM 240 CB PRO A 16 5.640 -2.248 0.792 1.00 0.00 C ATOM 241 CG PRO A 16 6.938 -2.807 0.216 1.00 0.00 C ATOM 242 CD PRO A 16 6.523 -3.489 -1.092 1.00 0.00 C ATOM 0 HA PRO A 16 3.730 -1.924 -0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.833 -1.391 1.437 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.125 -2.993 1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.665 -2.015 0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.402 -3.516 0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.296 -3.399 -1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.338 -4.554 -0.949 1.00 0.00 H new ATOM 250 N CYS A 17 4.422 0.554 -0.024 1.00 0.00 N ATOM 251 CA CYS A 17 4.324 1.985 -0.346 1.00 0.00 C ATOM 252 C CYS A 17 5.674 2.730 -0.159 1.00 0.00 C ATOM 253 O CYS A 17 6.650 2.249 0.429 1.00 0.00 O ATOM 254 CB CYS A 17 3.188 2.524 0.467 1.00 0.00 C ATOM 255 SG CYS A 17 1.700 1.626 0.028 1.00 0.00 S ATOM 0 H CYS A 17 4.095 0.320 0.913 1.00 0.00 H new ATOM 0 HA CYS A 17 4.112 2.145 -1.403 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.397 2.413 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.058 3.589 0.277 1.00 0.00 H new ATOM 260 N CYS A 18 5.672 3.928 -0.742 1.00 0.00 N ATOM 261 CA CYS A 18 6.878 4.791 -0.845 1.00 0.00 C ATOM 262 C CYS A 18 7.240 5.511 0.464 1.00 0.00 C ATOM 263 O CYS A 18 6.429 6.315 0.905 1.00 0.00 O ATOM 264 CB CYS A 18 6.767 5.864 -1.961 1.00 0.00 C ATOM 265 SG CYS A 18 6.822 5.186 -3.627 1.00 0.00 S ATOM 0 H CYS A 18 4.839 4.341 -1.161 1.00 0.00 H new ATOM 0 HA CYS A 18 7.669 4.083 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.834 6.413 -1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.579 6.582 -1.844 1.00 0.00 H new ATOM 270 N GLU A 19 8.456 5.339 1.030 1.00 0.00 N ATOM 271 CA GLU A 19 8.892 6.050 2.277 1.00 0.00 C ATOM 272 C GLU A 19 8.629 7.603 2.200 1.00 0.00 C ATOM 273 O GLU A 19 8.987 8.197 1.175 1.00 0.00 O ATOM 274 CB GLU A 19 10.376 5.732 2.580 1.00 0.00 C ATOM 275 CG GLU A 19 10.890 6.135 3.977 1.00 0.00 C ATOM 276 CD GLU A 19 12.360 5.769 4.198 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.724 4.717 4.722 1.00 0.00 O ATOM 278 OE2 GLU A 19 13.212 6.745 3.746 1.00 0.00 O ATOM 0 H GLU A 19 9.164 4.712 0.648 1.00 0.00 H new ATOM 0 HA GLU A 19 8.286 5.681 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.528 4.660 2.456 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.992 6.230 1.832 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.764 7.210 4.109 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.281 5.647 4.738 1.00 0.00 H new ATOM 286 N PRO A 20 8.004 8.282 3.202 1.00 0.00 N ATOM 287 CA PRO A 20 7.622 7.698 4.526 1.00 0.00 C ATOM 288 C PRO A 20 6.367 6.767 4.680 1.00 0.00 C ATOM 289 O PRO A 20 6.064 6.329 5.794 1.00 0.00 O ATOM 290 CB PRO A 20 7.378 9.013 5.303 1.00 0.00 C ATOM 291 CG PRO A 20 6.702 9.929 4.274 1.00 0.00 C ATOM 292 CD PRO A 20 7.491 9.653 2.999 1.00 0.00 C ATOM 0 HA PRO A 20 8.390 6.990 4.837 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.741 8.851 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.312 9.441 5.667 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.645 9.691 4.154 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.761 10.977 4.566 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.859 9.718 2.113 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.302 10.369 2.865 1.00 0.00 H new ATOM 300 N TYR A 21 5.663 6.466 3.583 1.00 0.00 N ATOM 301 CA TYR A 21 4.393 5.715 3.551 1.00 0.00 C ATOM 302 C TYR A 21 4.586 4.202 3.818 1.00 0.00 C ATOM 303 O TYR A 21 5.704 3.677 3.912 1.00 0.00 O ATOM 304 CB TYR A 21 3.675 5.939 2.170 1.00 0.00 C ATOM 305 CG TYR A 21 3.669 7.327 1.500 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.658 8.489 2.271 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.826 7.422 0.114 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.834 9.734 1.679 1.00 0.00 C ATOM 309 CE2 TYR A 21 4.028 8.668 -0.477 1.00 0.00 C ATOM 310 CZ TYR A 21 4.030 9.823 0.302 1.00 0.00 C ATOM 311 OH TYR A 21 4.230 11.046 -0.284 1.00 0.00 O ATOM 0 H TYR A 21 5.971 6.748 2.653 1.00 0.00 H new ATOM 0 HA TYR A 21 3.769 6.099 4.358 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.121 5.243 1.460 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.634 5.641 2.298 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.511 8.421 3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.791 6.532 -0.497 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.819 10.629 2.284 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.184 8.738 -1.543 1.00 0.00 H new ATOM 0 HH TYR A 21 4.351 10.930 -1.250 1.00 0.00 H new ATOM 321 N THR A 22 3.440 3.521 3.918 1.00 0.00 N ATOM 322 CA THR A 22 3.412 2.055 4.055 1.00 0.00 C ATOM 323 C THR A 22 1.997 1.570 3.649 1.00 0.00 C ATOM 324 O THR A 22 0.951 2.045 4.103 1.00 0.00 O ATOM 325 CB THR A 22 3.751 1.486 5.457 1.00 0.00 C ATOM 326 OG1 THR A 22 4.630 2.307 6.220 1.00 0.00 O ATOM 327 CG2 THR A 22 4.344 0.065 5.436 1.00 0.00 C ATOM 0 H THR A 22 2.518 3.958 3.907 1.00 0.00 H new ATOM 0 HA THR A 22 4.207 1.683 3.408 1.00 0.00 H new ATOM 0 HB THR A 22 2.772 1.460 5.935 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.797 1.887 7.090 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.552 -0.257 6.456 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.631 -0.620 4.977 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.269 0.065 4.860 1.00 0.00 H new ATOM 335 N CYS A 23 2.054 0.503 2.870 1.00 0.00 N ATOM 336 CA CYS A 23 0.881 -0.239 2.391 1.00 0.00 C ATOM 337 C CYS A 23 0.032 -0.887 3.503 1.00 0.00 C ATOM 338 O CYS A 23 0.490 -1.808 4.193 1.00 0.00 O ATOM 339 CB CYS A 23 1.428 -1.342 1.461 1.00 0.00 C ATOM 340 SG CYS A 23 0.102 -2.413 0.910 1.00 0.00 S ATOM 0 H CYS A 23 2.936 0.112 2.540 1.00 0.00 H new ATOM 0 HA CYS A 23 0.210 0.462 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.919 -0.889 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.182 -1.928 1.986 1.00 0.00 H new ATOM 345 N THR A 24 -1.221 -0.410 3.636 1.00 0.00 N ATOM 346 CA THR A 24 -2.205 -1.044 4.567 1.00 0.00 C ATOM 347 C THR A 24 -2.929 -2.334 4.032 1.00 0.00 C ATOM 348 O THR A 24 -3.875 -2.825 4.656 1.00 0.00 O ATOM 349 CB THR A 24 -3.199 0.053 5.097 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.564 -0.289 6.430 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.519 0.283 4.322 1.00 0.00 C ATOM 0 H THR A 24 -1.581 0.396 3.126 1.00 0.00 H new ATOM 0 HA THR A 24 -1.627 -1.445 5.399 1.00 0.00 H new ATOM 0 HB THR A 24 -2.638 0.981 4.981 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.184 0.384 6.782 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.095 1.069 4.810 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.293 0.581 3.298 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.100 -0.639 4.311 1.00 0.00 H new ATOM 359 N SER A 25 -2.436 -2.897 2.918 1.00 0.00 N ATOM 360 CA SER A 25 -3.050 -4.038 2.224 1.00 0.00 C ATOM 361 C SER A 25 -2.411 -5.413 2.604 1.00 0.00 C ATOM 362 O SER A 25 -1.386 -5.529 3.285 1.00 0.00 O ATOM 363 CB SER A 25 -2.874 -3.817 0.712 1.00 0.00 C ATOM 364 OG SER A 25 -3.583 -4.760 -0.073 1.00 0.00 O ATOM 0 H SER A 25 -1.584 -2.565 2.467 1.00 0.00 H new ATOM 0 HA SER A 25 -4.097 -4.083 2.522 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.211 -2.813 0.456 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.814 -3.870 0.464 1.00 0.00 H new ATOM 0 HG SER A 25 -3.580 -4.474 -1.010 1.00 0.00 H new ATOM 370 N ASP A 26 -3.082 -6.452 2.102 1.00 0.00 N ATOM 371 CA ASP A 26 -2.634 -7.862 2.120 1.00 0.00 C ATOM 372 C ASP A 26 -2.776 -8.201 0.606 1.00 0.00 C ATOM 373 O ASP A 26 -1.772 -8.395 -0.075 1.00 0.00 O ATOM 374 CB ASP A 26 -3.402 -8.779 3.087 1.00 0.00 C ATOM 375 CG ASP A 26 -3.108 -8.529 4.571 1.00 0.00 C ATOM 376 OD1 ASP A 26 -3.796 -7.798 5.284 1.00 0.00 O ATOM 377 OD2 ASP A 26 -1.994 -9.204 5.000 1.00 0.00 O ATOM 0 H ASP A 26 -3.990 -6.338 1.652 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.632 -8.018 2.519 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.471 -8.653 2.915 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.162 -9.816 2.852 1.00 0.00 H new ATOM 383 N TYR A 27 -4.014 -8.181 0.079 1.00 0.00 N ATOM 384 CA TYR A 27 -4.346 -8.332 -1.339 1.00 0.00 C ATOM 385 C TYR A 27 -4.826 -7.008 -2.013 1.00 0.00 C ATOM 386 O TYR A 27 -4.324 -6.642 -3.079 1.00 0.00 O ATOM 387 CB TYR A 27 -5.375 -9.467 -1.463 1.00 0.00 C ATOM 388 CG TYR A 27 -4.765 -10.875 -1.621 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.233 -11.287 -2.848 1.00 0.00 C ATOM 390 CD2 TYR A 27 -4.693 -11.736 -0.520 1.00 0.00 C ATOM 391 CE1 TYR A 27 -3.642 -12.542 -2.971 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.107 -12.993 -0.645 1.00 0.00 C ATOM 393 CZ TYR A 27 -3.588 -13.398 -1.873 1.00 0.00 C ATOM 394 OH TYR A 27 -2.991 -14.626 -1.992 1.00 0.00 O ATOM 0 H TYR A 27 -4.842 -8.053 0.660 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.441 -8.589 -1.889 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.013 -9.459 -0.579 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.017 -9.265 -2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.281 -10.629 -3.703 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.094 -11.424 0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.225 -12.852 -3.918 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.055 -13.653 0.208 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.038 -15.097 -1.134 1.00 0.00 H new ATOM 404 N TYR A 28 -5.830 -6.340 -1.413 1.00 0.00 N ATOM 405 CA TYR A 28 -6.506 -5.152 -1.916 1.00 0.00 C ATOM 406 C TYR A 28 -6.663 -4.217 -0.672 1.00 0.00 C ATOM 407 O TYR A 28 -7.448 -4.466 0.250 1.00 0.00 O ATOM 408 CB TYR A 28 -7.804 -5.625 -2.608 1.00 0.00 C ATOM 409 CG TYR A 28 -8.860 -4.540 -2.788 1.00 0.00 C ATOM 410 CD1 TYR A 28 -8.657 -3.519 -3.716 1.00 0.00 C ATOM 411 CD2 TYR A 28 -9.955 -4.491 -1.920 1.00 0.00 C ATOM 412 CE1 TYR A 28 -9.564 -2.463 -3.797 1.00 0.00 C ATOM 413 CE2 TYR A 28 -10.859 -3.434 -2.005 1.00 0.00 C ATOM 414 CZ TYR A 28 -10.664 -2.420 -2.943 1.00 0.00 C ATOM 415 OH TYR A 28 -11.549 -1.376 -3.019 1.00 0.00 O ATOM 0 H TYR A 28 -6.205 -6.641 -0.513 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.982 -4.575 -2.678 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -7.550 -6.033 -3.587 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.235 -6.439 -2.025 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.799 -3.546 -4.371 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.100 -5.270 -1.186 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.414 -1.677 -4.523 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -11.712 -3.400 -1.344 1.00 0.00 H new ATOM 0 HH TYR A 28 -12.259 -1.500 -2.355 1.00 0.00 H new ATOM 425 N GLY A 29 -5.893 -3.133 -0.708 1.00 0.00 N ATOM 426 CA GLY A 29 -5.861 -2.085 0.323 1.00 0.00 C ATOM 427 C GLY A 29 -5.237 -0.820 -0.269 1.00 0.00 C ATOM 428 O GLY A 29 -5.470 -0.520 -1.445 1.00 0.00 O ATOM 0 H GLY A 29 -5.251 -2.948 -1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.870 -1.876 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.284 -2.422 1.184 1.00 0.00 H new ATOM 432 N ASN A 30 -4.522 -0.035 0.557 1.00 0.00 N ATOM 433 CA ASN A 30 -3.960 1.279 0.118 1.00 0.00 C ATOM 434 C ASN A 30 -2.802 1.849 0.985 1.00 0.00 C ATOM 435 O ASN A 30 -2.703 1.617 2.188 1.00 0.00 O ATOM 436 CB ASN A 30 -5.030 2.425 -0.065 1.00 0.00 C ATOM 437 CG ASN A 30 -6.534 2.171 0.167 1.00 0.00 C ATOM 438 OD1 ASN A 30 -7.036 2.236 1.289 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.258 1.854 -0.892 1.00 0.00 N ATOM 0 H ASN A 30 -4.315 -0.275 1.526 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.552 0.997 -0.853 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.740 3.238 0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.925 2.796 -1.085 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.254 1.657 -0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.821 1.806 -1.813 1.00 0.00 H new ATOM 446 N CYS A 31 -1.960 2.692 0.351 1.00 0.00 N ATOM 447 CA CYS A 31 -0.839 3.393 1.019 1.00 0.00 C ATOM 448 C CYS A 31 -1.313 4.449 2.048 1.00 0.00 C ATOM 449 O CYS A 31 -2.192 5.270 1.768 1.00 0.00 O ATOM 450 CB CYS A 31 0.036 4.048 -0.045 1.00 0.00 C ATOM 451 SG CYS A 31 0.663 2.805 -1.149 1.00 0.00 S ATOM 0 H CYS A 31 -2.038 2.908 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.271 2.652 1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.542 4.785 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.862 4.580 0.426 1.00 0.00 H new ATOM 456 N SER A 32 -0.740 4.373 3.256 1.00 0.00 N ATOM 457 CA SER A 32 -1.138 5.221 4.401 1.00 0.00 C ATOM 458 C SER A 32 -0.021 5.294 5.474 1.00 0.00 C ATOM 459 O SER A 32 0.927 4.514 5.564 1.00 0.00 O ATOM 460 CB SER A 32 -2.478 4.752 4.993 1.00 0.00 C ATOM 461 OG SER A 32 -2.971 5.649 5.981 1.00 0.00 O ATOM 462 OXT SER A 32 -0.221 6.336 6.344 1.00 0.00 O ATOM 0 H SER A 32 0.015 3.722 3.473 1.00 0.00 H new ATOM 0 HA SER A 32 -1.282 6.236 4.031 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.213 4.655 4.194 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.353 3.763 5.433 1.00 0.00 H new ATOM 0 HG SER A 32 -3.616 6.264 5.572 1.00 0.00 H new TER 469 SER A 32