USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, 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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -122:sc= 0.0825 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0.449 X(o=0.45,f=-0.049) 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 USER MOD Single : A 24 THR OG1 : rot 75:sc= 0.962 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc=-0.00857 USER MOD Single : A 30 ASN : amide:sc= -0.145 K(o=-0.14,f=-0.68) USER MOD Single : A 32 SER OG : rot 28:sc= 0.0441 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.242 4.796 7.713 1.00 0.00 N ATOM 2 CA CYS A 1 2.358 3.965 6.840 1.00 0.00 C ATOM 3 C CYS A 1 1.847 4.787 5.652 1.00 0.00 C ATOM 4 O CYS A 1 2.102 5.973 5.547 1.00 0.00 O ATOM 5 CB CYS A 1 1.190 3.534 7.736 1.00 0.00 C ATOM 6 SG CYS A 1 -0.027 4.878 7.844 1.00 0.00 S ATOM 0 H1 CYS A 1 4.178 4.349 7.785 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.343 5.746 7.301 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.821 4.873 8.661 1.00 0.00 H new ATOM 0 HA CYS A 1 2.889 3.109 6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.721 2.637 7.332 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.556 3.281 8.731 1.00 0.00 H new ATOM 13 N ILE A 2 1.117 4.164 4.763 1.00 0.00 N ATOM 14 CA ILE A 2 0.576 4.904 3.582 1.00 0.00 C ATOM 15 C ILE A 2 -0.888 5.290 3.837 1.00 0.00 C ATOM 16 O ILE A 2 -1.619 4.550 4.469 1.00 0.00 O ATOM 17 CB ILE A 2 0.678 3.920 2.410 1.00 0.00 C ATOM 18 CG1 ILE A 2 2.146 3.764 2.000 1.00 0.00 C ATOM 19 CG2 ILE A 2 -0.124 4.441 1.212 1.00 0.00 C ATOM 20 CD1 ILE A 2 2.656 2.388 2.431 1.00 0.00 C ATOM 0 H ILE A 2 0.872 3.175 4.803 1.00 0.00 H new ATOM 0 HA ILE A 2 1.123 5.826 3.382 1.00 0.00 H new ATOM 0 HB ILE A 2 0.275 2.957 2.722 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.247 3.879 0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.748 4.547 2.461 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.044 3.734 0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.171 4.552 1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.272 5.408 0.902 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.700 2.279 2.138 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.570 2.291 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.061 1.612 1.949 1.00 0.00 H new ATOM 32 N PRO A 3 -1.271 6.434 3.324 1.00 0.00 N ATOM 33 CA PRO A 3 -2.668 6.910 3.490 1.00 0.00 C ATOM 34 C PRO A 3 -3.621 6.069 2.634 1.00 0.00 C ATOM 35 O PRO A 3 -3.327 5.745 1.501 1.00 0.00 O ATOM 36 CB PRO A 3 -2.617 8.355 2.999 1.00 0.00 C ATOM 37 CG PRO A 3 -1.445 8.409 2.070 1.00 0.00 C ATOM 38 CD PRO A 3 -0.454 7.382 2.551 1.00 0.00 C ATOM 0 HA PRO A 3 -3.032 6.830 4.514 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.539 8.630 2.487 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.494 9.050 3.830 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.754 8.197 1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.999 9.404 2.069 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.047 6.890 1.717 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.323 7.835 3.167 1.00 0.00 H new ATOM 46 N LYS A 4 -4.757 5.708 3.172 1.00 0.00 N ATOM 47 CA LYS A 4 -5.732 4.881 2.393 1.00 0.00 C ATOM 48 C LYS A 4 -6.110 5.579 1.075 1.00 0.00 C ATOM 49 O LYS A 4 -5.965 6.781 0.937 1.00 0.00 O ATOM 50 CB LYS A 4 -6.956 4.722 3.312 1.00 0.00 C ATOM 51 CG LYS A 4 -7.792 6.011 3.344 1.00 0.00 C ATOM 52 CD LYS A 4 -7.420 6.844 4.574 1.00 0.00 C ATOM 53 CE LYS A 4 -6.974 8.242 4.134 1.00 0.00 C ATOM 54 NZ LYS A 4 -8.238 9.005 3.919 1.00 0.00 N ATOM 0 H LYS A 4 -5.054 5.949 4.118 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.314 3.914 2.113 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.572 3.893 2.963 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.628 4.472 4.321 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.619 6.589 2.437 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.854 5.766 3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.274 6.919 5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.620 6.354 5.129 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.353 8.715 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.381 8.197 3.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.011 9.974 3.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.806 8.536 3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.779 9.038 4.807 1.00 0.00 H new ATOM 67 N TRP A 5 -6.586 4.822 0.112 1.00 0.00 N ATOM 68 CA TRP A 5 -6.985 5.403 -1.213 1.00 0.00 C ATOM 69 C TRP A 5 -5.789 6.074 -1.909 1.00 0.00 C ATOM 70 O TRP A 5 -5.947 7.030 -2.646 1.00 0.00 O ATOM 71 CB TRP A 5 -8.092 6.413 -0.903 1.00 0.00 C ATOM 72 CG TRP A 5 -9.373 5.669 -0.718 1.00 0.00 C ATOM 73 CD1 TRP A 5 -9.723 4.997 0.399 1.00 0.00 C ATOM 74 CD2 TRP A 5 -10.464 5.495 -1.661 1.00 0.00 C ATOM 75 NE1 TRP A 5 -10.969 4.429 0.208 1.00 0.00 N ATOM 76 CE2 TRP A 5 -11.467 4.707 -1.049 1.00 0.00 C ATOM 77 CE3 TRP A 5 -10.679 5.942 -2.974 1.00 0.00 C ATOM 78 CZ2 TRP A 5 -12.644 4.376 -1.718 1.00 0.00 C ATOM 79 CZ3 TRP A 5 -11.863 5.610 -3.653 1.00 0.00 C ATOM 80 CH2 TRP A 5 -12.843 4.828 -3.025 1.00 0.00 C ATOM 0 H TRP A 5 -6.717 3.813 0.189 1.00 0.00 H new ATOM 0 HA TRP A 5 -7.333 4.632 -1.901 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -7.848 6.978 -0.003 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -8.186 7.133 -1.716 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.127 4.916 1.296 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -11.459 3.873 0.909 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -9.930 6.545 -3.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -13.397 3.775 -1.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -12.019 5.959 -4.663 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -13.751 4.575 -3.552 1.00 0.00 H new ATOM 91 N ASN A 6 -4.597 5.572 -1.691 1.00 0.00 N ATOM 92 CA ASN A 6 -3.392 6.165 -2.347 1.00 0.00 C ATOM 93 C ASN A 6 -2.441 5.054 -2.807 1.00 0.00 C ATOM 94 O ASN A 6 -2.498 3.936 -2.328 1.00 0.00 O ATOM 95 CB ASN A 6 -2.722 7.021 -1.270 1.00 0.00 C ATOM 96 CG ASN A 6 -3.362 8.412 -1.236 1.00 0.00 C ATOM 97 OD1 ASN A 6 -3.081 9.244 -2.076 1.00 0.00 O ATOM 98 ND2 ASN A 6 -4.216 8.704 -0.290 1.00 0.00 N ATOM 0 H ASN A 6 -4.408 4.774 -1.084 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.655 6.752 -3.227 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.823 6.541 -0.297 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.655 7.107 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.645 9.629 -0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.453 8.007 0.416 1.00 0.00 H new ATOM 105 N ARG A 7 -1.563 5.359 -3.729 1.00 0.00 N ATOM 106 CA ARG A 7 -0.595 4.330 -4.223 1.00 0.00 C ATOM 107 C ARG A 7 0.333 3.883 -3.087 1.00 0.00 C ATOM 108 O ARG A 7 0.750 4.681 -2.267 1.00 0.00 O ATOM 109 CB ARG A 7 0.210 5.034 -5.318 1.00 0.00 C ATOM 110 CG ARG A 7 -0.508 4.884 -6.661 1.00 0.00 C ATOM 111 CD ARG A 7 0.474 4.372 -7.717 1.00 0.00 C ATOM 112 NE ARG A 7 1.445 5.486 -7.923 1.00 0.00 N ATOM 113 CZ ARG A 7 1.194 6.421 -8.800 1.00 0.00 C ATOM 114 NH1 ARG A 7 1.584 6.272 -10.039 1.00 0.00 N ATOM 115 NH2 ARG A 7 0.556 7.504 -8.436 1.00 0.00 N ATOM 0 H ARG A 7 -1.474 6.278 -4.162 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.100 3.438 -4.593 1.00 0.00 H new ATOM 0 HB2 ARG A 7 0.329 6.090 -5.074 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.211 4.606 -5.380 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.344 4.192 -6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.923 5.843 -6.971 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.979 3.467 -7.379 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.041 4.122 -8.645 1.00 0.00 H new ATOM 0 HE ARG A 7 2.307 5.518 -7.378 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.083 5.427 -10.319 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.389 7.000 -10.726 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.255 7.618 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.360 8.235 -9.120 1.00 0.00 H new ATOM 128 N CYS A 8 0.661 2.615 -3.035 1.00 0.00 N ATOM 129 CA CYS A 8 1.564 2.114 -1.953 1.00 0.00 C ATOM 130 C CYS A 8 2.476 1.001 -2.485 1.00 0.00 C ATOM 131 O CYS A 8 2.149 0.321 -3.440 1.00 0.00 O ATOM 132 CB CYS A 8 0.627 1.579 -0.863 1.00 0.00 C ATOM 133 SG CYS A 8 -0.227 0.097 -1.453 1.00 0.00 S ATOM 0 H CYS A 8 0.342 1.906 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 8 2.220 2.897 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.197 1.346 0.036 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.100 2.343 -0.590 1.00 0.00 H new ATOM 138 N GLY A 9 3.620 0.813 -1.871 1.00 0.00 N ATOM 139 CA GLY A 9 4.558 -0.254 -2.337 1.00 0.00 C ATOM 140 C GLY A 9 5.463 -0.688 -1.178 1.00 0.00 C ATOM 141 O GLY A 9 6.553 -0.172 -1.022 1.00 0.00 O ATOM 0 H GLY A 9 3.943 1.353 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.995 -1.109 -2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.163 0.116 -3.165 1.00 0.00 H new ATOM 145 N PRO A 10 4.981 -1.631 -0.401 1.00 0.00 N ATOM 146 CA PRO A 10 5.761 -2.143 0.760 1.00 0.00 C ATOM 147 C PRO A 10 6.942 -3.015 0.301 1.00 0.00 C ATOM 148 O PRO A 10 7.931 -3.132 0.997 1.00 0.00 O ATOM 149 CB PRO A 10 4.742 -2.967 1.541 1.00 0.00 C ATOM 150 CG PRO A 10 3.708 -3.367 0.539 1.00 0.00 C ATOM 151 CD PRO A 10 3.678 -2.299 -0.525 1.00 0.00 C ATOM 0 HA PRO A 10 6.205 -1.343 1.353 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.208 -3.841 1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.301 -2.384 2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.950 -4.337 0.104 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.731 -3.465 1.013 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.544 -2.729 -1.518 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.856 -1.601 -0.366 1.00 0.00 H new ATOM 159 N LYS A 11 6.854 -3.623 -0.860 1.00 0.00 N ATOM 160 CA LYS A 11 7.986 -4.474 -1.348 1.00 0.00 C ATOM 161 C LYS A 11 9.134 -3.592 -1.865 1.00 0.00 C ATOM 162 O LYS A 11 10.277 -4.008 -1.895 1.00 0.00 O ATOM 163 CB LYS A 11 7.409 -5.316 -2.492 1.00 0.00 C ATOM 164 CG LYS A 11 7.415 -6.799 -2.103 1.00 0.00 C ATOM 165 CD LYS A 11 8.860 -7.298 -1.995 1.00 0.00 C ATOM 166 CE LYS A 11 8.912 -8.799 -2.295 1.00 0.00 C ATOM 167 NZ LYS A 11 10.354 -9.097 -2.528 1.00 0.00 N ATOM 0 H LYS A 11 6.051 -3.567 -1.487 1.00 0.00 H new ATOM 0 HA LYS A 11 8.392 -5.098 -0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.392 -4.994 -2.715 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.997 -5.166 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.900 -6.938 -1.152 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.873 -7.382 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.495 -6.755 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.248 -7.104 -0.995 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.518 -9.382 -1.462 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.311 -9.048 -3.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.470 -10.109 -2.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.700 -8.533 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.900 -8.857 -1.676 1.00 0.00 H new ATOM 180 N MET A 12 8.835 -2.382 -2.275 1.00 0.00 N ATOM 181 CA MET A 12 9.902 -1.472 -2.797 1.00 0.00 C ATOM 182 C MET A 12 10.249 -0.381 -1.769 1.00 0.00 C ATOM 183 O MET A 12 11.341 0.155 -1.780 1.00 0.00 O ATOM 184 CB MET A 12 9.302 -0.846 -4.060 1.00 0.00 C ATOM 185 CG MET A 12 10.203 -1.144 -5.263 1.00 0.00 C ATOM 186 SD MET A 12 11.007 0.384 -5.806 1.00 0.00 S ATOM 187 CE MET A 12 10.835 0.116 -7.587 1.00 0.00 C ATOM 0 H MET A 12 7.895 -1.985 -2.270 1.00 0.00 H new ATOM 0 HA MET A 12 10.829 -2.009 -3.000 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.302 -1.244 -4.235 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.198 0.231 -3.929 1.00 0.00 H new ATOM 0 HG2 MET A 12 10.954 -1.887 -4.994 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.614 -1.567 -6.077 1.00 0.00 H new ATOM 0 HE1 MET A 12 11.273 0.956 -8.125 1.00 0.00 H new ATOM 0 HE2 MET A 12 11.349 -0.803 -7.868 1.00 0.00 H new ATOM 0 HE3 MET A 12 9.779 0.033 -7.842 1.00 0.00 H new ATOM 197 N ASP A 13 9.336 -0.043 -0.888 1.00 0.00 N ATOM 198 CA ASP A 13 9.624 1.014 0.129 1.00 0.00 C ATOM 199 C ASP A 13 9.784 0.397 1.526 1.00 0.00 C ATOM 200 O ASP A 13 10.320 1.019 2.424 1.00 0.00 O ATOM 201 CB ASP A 13 8.405 1.940 0.086 1.00 0.00 C ATOM 202 CG ASP A 13 8.738 3.265 0.777 1.00 0.00 C ATOM 203 OD1 ASP A 13 8.535 3.351 1.978 1.00 0.00 O ATOM 204 OD2 ASP A 13 9.183 4.172 0.094 1.00 0.00 O ATOM 0 H ASP A 13 8.405 -0.455 -0.831 1.00 0.00 H new ATOM 0 HA ASP A 13 10.553 1.544 -0.082 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.111 2.122 -0.948 1.00 0.00 H new ATOM 0 HB3 ASP A 13 7.558 1.464 0.580 1.00 0.00 H new ATOM 209 N GLY A 14 9.321 -0.814 1.718 1.00 0.00 N ATOM 210 CA GLY A 14 9.440 -1.463 3.057 1.00 0.00 C ATOM 211 C GLY A 14 8.335 -0.950 3.992 1.00 0.00 C ATOM 212 O GLY A 14 8.348 -1.224 5.177 1.00 0.00 O ATOM 0 H GLY A 14 8.865 -1.381 1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.366 -2.545 2.953 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.419 -1.251 3.487 1.00 0.00 H new ATOM 216 N VAL A 15 7.377 -0.210 3.476 1.00 0.00 N ATOM 217 CA VAL A 15 6.281 0.309 4.354 1.00 0.00 C ATOM 218 C VAL A 15 4.909 -0.079 3.789 1.00 0.00 C ATOM 219 O VAL A 15 4.543 0.344 2.710 1.00 0.00 O ATOM 220 CB VAL A 15 6.445 1.835 4.364 1.00 0.00 C ATOM 221 CG1 VAL A 15 5.244 2.479 5.069 1.00 0.00 C ATOM 222 CG2 VAL A 15 7.727 2.208 5.116 1.00 0.00 C ATOM 0 H VAL A 15 7.309 0.054 2.493 1.00 0.00 H new ATOM 0 HA VAL A 15 6.340 -0.109 5.359 1.00 0.00 H new ATOM 0 HB VAL A 15 6.503 2.195 3.337 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.363 3.562 5.075 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.328 2.218 4.539 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.186 2.115 6.095 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.843 3.292 5.123 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.667 1.843 6.141 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.585 1.755 4.620 1.00 0.00 H new ATOM 232 N PRO A 16 4.188 -0.868 4.549 1.00 0.00 N ATOM 233 CA PRO A 16 2.831 -1.302 4.131 1.00 0.00 C ATOM 234 C PRO A 16 1.811 -0.203 4.454 1.00 0.00 C ATOM 235 O PRO A 16 2.095 0.707 5.212 1.00 0.00 O ATOM 236 CB PRO A 16 2.567 -2.524 5.005 1.00 0.00 C ATOM 237 CG PRO A 16 3.411 -2.322 6.228 1.00 0.00 C ATOM 238 CD PRO A 16 4.569 -1.434 5.849 1.00 0.00 C ATOM 0 HA PRO A 16 2.755 -1.510 3.064 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.511 -2.602 5.264 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.838 -3.444 4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.825 -1.865 7.025 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.771 -3.279 6.605 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.729 -0.652 6.591 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.497 -2.001 5.778 1.00 0.00 H new ATOM 246 N CYS A 17 0.618 -0.289 3.913 1.00 0.00 N ATOM 247 CA CYS A 17 -0.415 0.747 4.232 1.00 0.00 C ATOM 248 C CYS A 17 -0.682 0.741 5.743 1.00 0.00 C ATOM 249 O CYS A 17 -0.265 -0.162 6.447 1.00 0.00 O ATOM 250 CB CYS A 17 -1.670 0.341 3.454 1.00 0.00 C ATOM 251 SG CYS A 17 -2.546 1.828 2.909 1.00 0.00 S ATOM 0 H CYS A 17 0.318 -1.023 3.272 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.097 1.752 3.956 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.396 -0.269 2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.320 -0.268 4.083 1.00 0.00 H new ATOM 256 N CYS A 18 -1.356 1.740 6.252 1.00 0.00 N ATOM 257 CA CYS A 18 -1.623 1.778 7.727 1.00 0.00 C ATOM 258 C CYS A 18 -2.388 0.522 8.178 1.00 0.00 C ATOM 259 O CYS A 18 -2.998 -0.167 7.382 1.00 0.00 O ATOM 260 CB CYS A 18 -2.443 3.045 7.963 1.00 0.00 C ATOM 261 SG CYS A 18 -1.500 4.163 9.031 1.00 0.00 S ATOM 0 H CYS A 18 -1.731 2.525 5.719 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.699 1.791 8.305 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.668 3.531 7.014 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.397 2.796 8.427 1.00 0.00 H new ATOM 266 N GLU A 19 -2.332 0.212 9.453 1.00 0.00 N ATOM 267 CA GLU A 19 -3.023 -1.009 9.984 1.00 0.00 C ATOM 268 C GLU A 19 -4.508 -1.061 9.582 1.00 0.00 C ATOM 269 O GLU A 19 -4.970 -2.090 9.128 1.00 0.00 O ATOM 270 CB GLU A 19 -2.872 -0.928 11.507 1.00 0.00 C ATOM 271 CG GLU A 19 -3.228 -2.278 12.136 1.00 0.00 C ATOM 272 CD GLU A 19 -3.531 -2.083 13.624 1.00 0.00 C ATOM 273 OE1 GLU A 19 -4.603 -1.587 13.931 1.00 0.00 O ATOM 274 OE2 GLU A 19 -2.686 -2.434 14.432 1.00 0.00 O ATOM 0 H GLU A 19 -1.832 0.758 10.155 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.581 -1.916 9.572 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.849 -0.654 11.766 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.521 -0.148 11.905 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.092 -2.710 11.631 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.403 -2.979 12.011 1.00 0.00 H new ATOM 281 N PRO A 20 -5.217 0.037 9.749 1.00 0.00 N ATOM 282 CA PRO A 20 -6.660 0.061 9.380 1.00 0.00 C ATOM 283 C PRO A 20 -6.865 0.002 7.851 1.00 0.00 C ATOM 284 O PRO A 20 -7.983 0.073 7.378 1.00 0.00 O ATOM 285 CB PRO A 20 -7.152 1.393 9.943 1.00 0.00 C ATOM 286 CG PRO A 20 -5.933 2.252 10.026 1.00 0.00 C ATOM 287 CD PRO A 20 -4.770 1.333 10.286 1.00 0.00 C ATOM 0 HA PRO A 20 -7.201 -0.800 9.774 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.907 1.840 9.296 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -7.610 1.262 10.923 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.787 2.807 9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.031 2.987 10.825 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.866 1.682 9.787 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.542 1.268 11.350 1.00 0.00 H new ATOM 295 N TYR A 21 -5.808 -0.130 7.073 1.00 0.00 N ATOM 296 CA TYR A 21 -5.979 -0.192 5.582 1.00 0.00 C ATOM 297 C TYR A 21 -5.089 -1.290 4.981 1.00 0.00 C ATOM 298 O TYR A 21 -4.229 -1.837 5.646 1.00 0.00 O ATOM 299 CB TYR A 21 -5.550 1.187 5.063 1.00 0.00 C ATOM 300 CG TYR A 21 -6.421 2.264 5.673 1.00 0.00 C ATOM 301 CD1 TYR A 21 -7.793 2.303 5.394 1.00 0.00 C ATOM 302 CD2 TYR A 21 -5.851 3.226 6.515 1.00 0.00 C ATOM 303 CE1 TYR A 21 -8.594 3.301 5.958 1.00 0.00 C ATOM 304 CE2 TYR A 21 -6.652 4.226 7.079 1.00 0.00 C ATOM 305 CZ TYR A 21 -8.024 4.264 6.801 1.00 0.00 C ATOM 306 OH TYR A 21 -8.814 5.250 7.357 1.00 0.00 O ATOM 0 H TYR A 21 -4.845 -0.197 7.404 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.006 -0.429 5.304 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.505 1.369 5.312 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.629 1.216 3.976 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.233 1.562 4.743 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.793 3.197 6.730 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -9.652 3.329 5.744 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.212 4.968 7.729 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.262 5.835 7.916 1.00 0.00 H new ATOM 316 N THR A 22 -5.295 -1.616 3.724 1.00 0.00 N ATOM 317 CA THR A 22 -4.465 -2.681 3.071 1.00 0.00 C ATOM 318 C THR A 22 -4.166 -2.320 1.611 1.00 0.00 C ATOM 319 O THR A 22 -4.903 -1.589 0.976 1.00 0.00 O ATOM 320 CB THR A 22 -5.310 -3.961 3.134 1.00 0.00 C ATOM 321 OG1 THR A 22 -6.649 -3.673 2.743 1.00 0.00 O ATOM 322 CG2 THR A 22 -5.302 -4.521 4.558 1.00 0.00 C ATOM 0 H THR A 22 -6.001 -1.191 3.123 1.00 0.00 H new ATOM 0 HA THR A 22 -3.505 -2.799 3.573 1.00 0.00 H new ATOM 0 HB THR A 22 -4.886 -4.701 2.455 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.185 -4.493 2.783 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.904 -5.429 4.595 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.278 -4.752 4.853 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.719 -3.782 5.242 1.00 0.00 H new ATOM 330 N CYS A 23 -3.087 -2.837 1.077 1.00 0.00 N ATOM 331 CA CYS A 23 -2.721 -2.540 -0.344 1.00 0.00 C ATOM 332 C CYS A 23 -3.271 -3.615 -1.288 1.00 0.00 C ATOM 333 O CYS A 23 -3.783 -4.633 -0.859 1.00 0.00 O ATOM 334 CB CYS A 23 -1.191 -2.553 -0.371 1.00 0.00 C ATOM 335 SG CYS A 23 -0.565 -0.967 0.228 1.00 0.00 S ATOM 0 H CYS A 23 -2.440 -3.455 1.567 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.137 -1.588 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.812 -3.364 0.251 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.836 -2.737 -1.385 1.00 0.00 H new ATOM 340 N THR A 24 -3.160 -3.394 -2.575 1.00 0.00 N ATOM 341 CA THR A 24 -3.663 -4.395 -3.565 1.00 0.00 C ATOM 342 C THR A 24 -2.503 -5.262 -4.066 1.00 0.00 C ATOM 343 O THR A 24 -2.642 -6.458 -4.239 1.00 0.00 O ATOM 344 CB THR A 24 -4.256 -3.569 -4.714 1.00 0.00 C ATOM 345 OG1 THR A 24 -5.242 -2.676 -4.207 1.00 0.00 O ATOM 346 CG2 THR A 24 -4.897 -4.504 -5.743 1.00 0.00 C ATOM 0 H THR A 24 -2.740 -2.559 -2.984 1.00 0.00 H new ATOM 0 HA THR A 24 -4.403 -5.068 -3.132 1.00 0.00 H new ATOM 0 HB THR A 24 -3.460 -2.996 -5.189 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.803 -1.932 -3.745 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.317 -3.915 -6.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.141 -5.183 -6.138 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.689 -5.081 -5.266 1.00 0.00 H new ATOM 354 N SER A 25 -1.363 -4.663 -4.295 1.00 0.00 N ATOM 355 CA SER A 25 -0.180 -5.437 -4.780 1.00 0.00 C ATOM 356 C SER A 25 1.039 -5.149 -3.891 1.00 0.00 C ATOM 357 O SER A 25 0.931 -4.491 -2.873 1.00 0.00 O ATOM 358 CB SER A 25 0.062 -4.935 -6.204 1.00 0.00 C ATOM 359 OG SER A 25 -1.032 -5.310 -7.031 1.00 0.00 O ATOM 0 H SER A 25 -1.199 -3.664 -4.166 1.00 0.00 H new ATOM 0 HA SER A 25 -0.347 -6.514 -4.751 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.177 -3.851 -6.204 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.989 -5.354 -6.596 1.00 0.00 H new ATOM 0 HG SER A 25 -0.878 -4.987 -7.943 1.00 0.00 H new ATOM 365 N ASP A 26 2.194 -5.638 -4.267 1.00 0.00 N ATOM 366 CA ASP A 26 3.422 -5.395 -3.445 1.00 0.00 C ATOM 367 C ASP A 26 4.317 -4.343 -4.110 1.00 0.00 C ATOM 368 O ASP A 26 4.780 -3.419 -3.468 1.00 0.00 O ATOM 369 CB ASP A 26 4.135 -6.746 -3.383 1.00 0.00 C ATOM 370 CG ASP A 26 3.406 -7.663 -2.398 1.00 0.00 C ATOM 371 OD1 ASP A 26 2.481 -8.339 -2.819 1.00 0.00 O ATOM 372 OD2 ASP A 26 3.782 -7.670 -1.238 1.00 0.00 O ATOM 0 H ASP A 26 2.341 -6.196 -5.108 1.00 0.00 H new ATOM 0 HA ASP A 26 3.179 -5.016 -2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.158 -7.203 -4.372 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.170 -6.609 -3.071 1.00 0.00 H new ATOM 377 N TYR A 27 4.567 -4.476 -5.390 1.00 0.00 N ATOM 378 CA TYR A 27 5.435 -3.483 -6.097 1.00 0.00 C ATOM 379 C TYR A 27 4.607 -2.255 -6.498 1.00 0.00 C ATOM 380 O TYR A 27 4.931 -1.138 -6.142 1.00 0.00 O ATOM 381 CB TYR A 27 5.967 -4.216 -7.333 1.00 0.00 C ATOM 382 CG TYR A 27 6.953 -5.282 -6.904 1.00 0.00 C ATOM 383 CD1 TYR A 27 8.239 -4.918 -6.483 1.00 0.00 C ATOM 384 CD2 TYR A 27 6.579 -6.632 -6.923 1.00 0.00 C ATOM 385 CE1 TYR A 27 9.149 -5.904 -6.082 1.00 0.00 C ATOM 386 CE2 TYR A 27 7.490 -7.617 -6.523 1.00 0.00 C ATOM 387 CZ TYR A 27 8.776 -7.253 -6.102 1.00 0.00 C ATOM 388 OH TYR A 27 9.673 -8.224 -5.705 1.00 0.00 O ATOM 0 H TYR A 27 4.207 -5.230 -5.976 1.00 0.00 H new ATOM 0 HA TYR A 27 6.250 -3.123 -5.469 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.142 -4.669 -7.883 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.450 -3.509 -8.008 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.528 -3.878 -6.468 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.588 -6.913 -7.246 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.140 -5.623 -5.757 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.202 -8.658 -6.539 1.00 0.00 H new ATOM 0 HH TYR A 27 9.254 -9.107 -5.779 1.00 0.00 H new ATOM 398 N TYR A 28 3.538 -2.461 -7.225 1.00 0.00 N ATOM 399 CA TYR A 28 2.673 -1.317 -7.646 1.00 0.00 C ATOM 400 C TYR A 28 1.196 -1.649 -7.390 1.00 0.00 C ATOM 401 O TYR A 28 0.595 -2.439 -8.096 1.00 0.00 O ATOM 402 CB TYR A 28 2.937 -1.138 -9.146 1.00 0.00 C ATOM 403 CG TYR A 28 2.156 0.053 -9.658 1.00 0.00 C ATOM 404 CD1 TYR A 28 2.713 1.338 -9.594 1.00 0.00 C ATOM 405 CD2 TYR A 28 0.874 -0.127 -10.193 1.00 0.00 C ATOM 406 CE1 TYR A 28 1.988 2.439 -10.066 1.00 0.00 C ATOM 407 CE2 TYR A 28 0.150 0.974 -10.663 1.00 0.00 C ATOM 408 CZ TYR A 28 0.706 2.257 -10.601 1.00 0.00 C ATOM 409 OH TYR A 28 -0.009 3.345 -11.065 1.00 0.00 O ATOM 0 H TYR A 28 3.226 -3.377 -7.547 1.00 0.00 H new ATOM 0 HA TYR A 28 2.895 -0.407 -7.089 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.002 -0.991 -9.323 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.645 -2.038 -9.687 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.701 1.479 -9.181 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.444 -1.117 -10.243 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.417 3.429 -10.018 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.839 0.834 -11.074 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.878 3.045 -11.404 1.00 0.00 H new ATOM 419 N GLY A 29 0.613 -1.049 -6.382 1.00 0.00 N ATOM 420 CA GLY A 29 -0.824 -1.322 -6.069 1.00 0.00 C ATOM 421 C GLY A 29 -1.436 -0.123 -5.333 1.00 0.00 C ATOM 422 O GLY A 29 -0.754 0.831 -5.007 1.00 0.00 O ATOM 0 H GLY A 29 1.071 -0.381 -5.762 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.375 -1.515 -6.989 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.907 -2.218 -5.454 1.00 0.00 H new ATOM 426 N ASN A 30 -2.720 -0.167 -5.068 1.00 0.00 N ATOM 427 CA ASN A 30 -3.383 0.969 -4.352 1.00 0.00 C ATOM 428 C ASN A 30 -3.904 0.514 -2.984 1.00 0.00 C ATOM 429 O ASN A 30 -3.964 -0.664 -2.690 1.00 0.00 O ATOM 430 CB ASN A 30 -4.554 1.393 -5.245 1.00 0.00 C ATOM 431 CG ASN A 30 -4.025 1.853 -6.608 1.00 0.00 C ATOM 432 OD1 ASN A 30 -3.416 2.899 -6.712 1.00 0.00 O ATOM 433 ND2 ASN A 30 -4.235 1.113 -7.662 1.00 0.00 N ATOM 0 H ASN A 30 -3.337 -0.940 -5.316 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.687 1.789 -4.175 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.245 0.560 -5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.113 2.200 -4.770 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.888 1.413 -8.573 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.746 0.235 -7.575 1.00 0.00 H new ATOM 440 N CYS A 31 -4.285 1.450 -2.150 1.00 0.00 N ATOM 441 CA CYS A 31 -4.814 1.096 -0.797 1.00 0.00 C ATOM 442 C CYS A 31 -6.243 1.630 -0.641 1.00 0.00 C ATOM 443 O CYS A 31 -6.699 2.439 -1.426 1.00 0.00 O ATOM 444 CB CYS A 31 -3.863 1.789 0.188 1.00 0.00 C ATOM 445 SG CYS A 31 -4.111 1.117 1.849 1.00 0.00 S ATOM 0 H CYS A 31 -4.252 2.450 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.857 0.020 -0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.829 1.641 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.045 2.864 0.189 1.00 0.00 H new ATOM 450 N SER A 32 -6.953 1.187 0.369 1.00 0.00 N ATOM 451 CA SER A 32 -8.355 1.674 0.580 1.00 0.00 C ATOM 452 C SER A 32 -8.808 1.402 2.022 1.00 0.00 C ATOM 453 O SER A 32 -8.455 0.359 2.552 1.00 0.00 O ATOM 454 CB SER A 32 -9.218 0.890 -0.415 1.00 0.00 C ATOM 455 OG SER A 32 -8.998 -0.507 -0.241 1.00 0.00 O ATOM 456 OXT SER A 32 -9.498 2.245 2.570 1.00 0.00 O ATOM 0 H SER A 32 -6.623 0.510 1.057 1.00 0.00 H new ATOM 0 HA SER A 32 -8.437 2.749 0.422 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.271 1.124 -0.262 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.971 1.183 -1.436 1.00 0.00 H new ATOM 0 HG SER A 32 -8.739 -0.684 0.687 1.00 0.00 H new