USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 8:sc= 0.934 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.252 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00044 USER MOD Single : A 13 SER OG : rot -60:sc= -1.61 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.979! USER MOD Single : A 27 GLN : amide:sc= -0.169 K(o=-0.17,f=-0.95) USER MOD Single : A 29 ASN : amide:sc= -0.0399 K(o=-0.04,f=-0.87) USER MOD Single : A 31 ASN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.964 -1.711 -11.636 1.00 0.00 N ATOM 2 CA GLY A 1 -12.496 -0.399 -11.173 1.00 0.00 C ATOM 3 C GLY A 1 -13.205 -0.495 -9.836 1.00 0.00 C ATOM 4 O GLY A 1 -14.339 -0.966 -9.761 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.489 -1.589 -12.553 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.283 -2.075 -10.939 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.748 -2.387 -11.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.675 0.314 -11.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.188 -0.008 -11.919 1.00 0.00 H new ATOM 10 N SER A 2 -12.534 -0.047 -8.780 1.00 0.00 N ATOM 11 CA SER A 2 -13.106 -0.084 -7.438 1.00 0.00 C ATOM 12 C SER A 2 -12.220 0.673 -6.449 1.00 0.00 C ATOM 13 O SER A 2 -11.046 0.341 -6.277 1.00 0.00 O ATOM 14 CB SER A 2 -13.284 -1.532 -6.977 1.00 0.00 C ATOM 15 OG SER A 2 -12.051 -2.087 -6.547 1.00 0.00 O ATOM 0 H SER A 2 -11.594 0.346 -8.827 1.00 0.00 H new ATOM 0 HA SER A 2 -14.081 0.402 -7.471 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.008 -1.571 -6.163 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.690 -2.129 -7.793 1.00 0.00 H new ATOM 0 HG SER A 2 -11.367 -1.386 -6.524 1.00 0.00 H new ATOM 21 N GLN A 3 -12.781 1.698 -5.807 1.00 0.00 N ATOM 22 CA GLN A 3 -12.041 2.503 -4.850 1.00 0.00 C ATOM 23 C GLN A 3 -11.404 1.646 -3.756 1.00 0.00 C ATOM 24 O GLN A 3 -11.884 0.558 -3.440 1.00 0.00 O ATOM 25 CB GLN A 3 -12.966 3.559 -4.238 1.00 0.00 C ATOM 26 CG GLN A 3 -13.868 3.047 -3.120 1.00 0.00 C ATOM 27 CD GLN A 3 -13.812 3.921 -1.883 1.00 0.00 C ATOM 28 OE1 GLN A 3 -13.074 3.636 -0.940 1.00 0.00 O ATOM 29 NE2 GLN A 3 -14.596 4.992 -1.880 1.00 0.00 N ATOM 0 H GLN A 3 -13.751 1.987 -5.937 1.00 0.00 H new ATOM 0 HA GLN A 3 -11.229 2.998 -5.382 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -12.356 4.375 -3.849 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.591 3.976 -5.028 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -14.896 2.998 -3.480 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -13.574 2.031 -2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -15.192 5.190 -2.684 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -14.602 5.617 -1.074 1.00 0.00 H new ATOM 38 N ILE A 4 -10.319 2.159 -3.189 1.00 0.00 N ATOM 39 CA ILE A 4 -9.593 1.473 -2.136 1.00 0.00 C ATOM 40 C ILE A 4 -9.027 2.464 -1.121 1.00 0.00 C ATOM 41 O ILE A 4 -8.890 2.148 0.060 1.00 0.00 O ATOM 42 CB ILE A 4 -8.427 0.658 -2.704 1.00 0.00 C ATOM 43 CG1 ILE A 4 -7.465 1.545 -3.499 1.00 0.00 C ATOM 44 CG2 ILE A 4 -8.930 -0.499 -3.556 1.00 0.00 C ATOM 45 CD1 ILE A 4 -6.279 2.014 -2.683 1.00 0.00 C ATOM 0 H ILE A 4 -9.921 3.062 -3.448 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.306 0.808 -1.649 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.876 0.240 -1.862 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.106 0.994 -4.368 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.007 2.413 -3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -8.081 -1.060 -3.946 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.550 -1.157 -2.947 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.520 -0.110 -4.386 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.635 2.638 -3.303 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.631 2.592 -1.828 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.716 1.150 -2.330 1.00 0.00 H new ATOM 57 N THR A 5 -8.687 3.652 -1.616 1.00 0.00 N ATOM 58 CA THR A 5 -8.116 4.737 -0.814 1.00 0.00 C ATOM 59 C THR A 5 -6.936 4.269 0.021 1.00 0.00 C ATOM 60 O THR A 5 -6.756 3.077 0.266 1.00 0.00 O ATOM 61 CB THR A 5 -9.169 5.390 0.086 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.583 6.407 0.880 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.863 4.428 1.022 1.00 0.00 C ATOM 0 H THR A 5 -8.801 3.894 -2.600 1.00 0.00 H new ATOM 0 HA THR A 5 -7.755 5.483 -1.522 1.00 0.00 H new ATOM 0 HB THR A 5 -9.914 5.791 -0.601 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.270 6.815 1.448 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.593 4.969 1.624 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.371 3.658 0.441 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.126 3.962 1.677 1.00 0.00 H new ATOM 71 N GLY A 6 -6.131 5.224 0.457 1.00 0.00 N ATOM 72 CA GLY A 6 -4.972 4.907 1.260 1.00 0.00 C ATOM 73 C GLY A 6 -3.841 4.254 0.485 1.00 0.00 C ATOM 74 O GLY A 6 -4.086 3.452 -0.415 1.00 0.00 O ATOM 0 H GLY A 6 -6.261 6.218 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.601 5.822 1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.275 4.243 2.069 1.00 0.00 H new ATOM 78 N THR A 7 -2.593 4.580 0.846 1.00 0.00 N ATOM 79 CA THR A 7 -1.436 4.002 0.191 1.00 0.00 C ATOM 80 C THR A 7 -0.362 3.696 1.214 1.00 0.00 C ATOM 81 O THR A 7 -0.171 4.432 2.181 1.00 0.00 O ATOM 82 CB THR A 7 -0.864 4.931 -0.870 1.00 0.00 C ATOM 83 OG1 THR A 7 -1.865 5.789 -1.388 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.234 4.187 -2.031 1.00 0.00 C ATOM 0 H THR A 7 -2.370 5.242 1.589 1.00 0.00 H new ATOM 0 HA THR A 7 -1.762 3.084 -0.298 1.00 0.00 H new ATOM 0 HB THR A 7 -0.089 5.507 -0.365 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.473 6.377 -2.067 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.156 4.904 -2.754 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.581 3.563 -1.664 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.985 3.559 -2.511 1.00 0.00 H new ATOM 92 N CYS A 8 0.344 2.620 0.976 1.00 0.00 N ATOM 93 CA CYS A 8 1.422 2.185 1.825 1.00 0.00 C ATOM 94 C CYS A 8 2.684 2.956 1.486 1.00 0.00 C ATOM 95 O CYS A 8 2.754 3.550 0.412 1.00 0.00 O ATOM 96 CB CYS A 8 1.622 0.691 1.675 1.00 0.00 C ATOM 97 SG CYS A 8 0.369 -0.321 2.526 1.00 0.00 S ATOM 0 H CYS A 8 0.183 2.012 0.173 1.00 0.00 H new ATOM 0 HA CYS A 8 1.176 2.386 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.616 0.440 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.607 0.428 2.059 1.00 0.00 H new ATOM 102 N PRO A 9 3.692 2.976 2.388 1.00 0.00 N ATOM 103 CA PRO A 9 4.955 3.677 2.175 1.00 0.00 C ATOM 104 C PRO A 9 5.298 3.857 0.702 1.00 0.00 C ATOM 105 O PRO A 9 4.659 3.282 -0.178 1.00 0.00 O ATOM 106 CB PRO A 9 5.965 2.770 2.879 1.00 0.00 C ATOM 107 CG PRO A 9 5.182 1.990 3.900 1.00 0.00 C ATOM 108 CD PRO A 9 3.710 2.288 3.684 1.00 0.00 C ATOM 0 HA PRO A 9 4.933 4.696 2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.452 2.103 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.751 3.357 3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.375 0.922 3.795 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.484 2.271 4.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.114 1.376 3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.306 2.915 4.478 1.00 0.00 H new ATOM 116 N SER A 10 6.319 4.644 0.423 1.00 0.00 N ATOM 117 CA SER A 10 6.714 4.877 -0.954 1.00 0.00 C ATOM 118 C SER A 10 6.945 3.561 -1.674 1.00 0.00 C ATOM 119 O SER A 10 7.811 2.776 -1.286 1.00 0.00 O ATOM 120 CB SER A 10 7.991 5.713 -1.018 1.00 0.00 C ATOM 121 OG SER A 10 7.920 6.853 -0.174 1.00 0.00 O ATOM 0 H SER A 10 6.884 5.128 1.121 1.00 0.00 H new ATOM 0 HA SER A 10 5.905 5.420 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.843 5.098 -0.727 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.165 6.032 -2.046 1.00 0.00 H new ATOM 0 HG SER A 10 8.755 7.362 -0.240 1.00 0.00 H new ATOM 127 N GLY A 11 6.227 3.359 -2.771 1.00 0.00 N ATOM 128 CA GLY A 11 6.463 2.168 -3.556 1.00 0.00 C ATOM 129 C GLY A 11 5.978 0.892 -2.908 1.00 0.00 C ATOM 130 O GLY A 11 6.320 -0.193 -3.380 1.00 0.00 O ATOM 0 H GLY A 11 5.502 3.984 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.972 2.281 -4.523 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.532 2.080 -3.750 1.00 0.00 H new ATOM 134 N CYS A 12 5.194 0.976 -1.835 1.00 0.00 N ATOM 135 CA CYS A 12 4.713 -0.234 -1.187 1.00 0.00 C ATOM 136 C CYS A 12 3.623 -0.910 -2.005 1.00 0.00 C ATOM 137 O CYS A 12 2.945 -0.267 -2.807 1.00 0.00 O ATOM 138 CB CYS A 12 4.167 0.084 0.195 1.00 0.00 C ATOM 139 SG CYS A 12 3.951 -1.387 1.248 1.00 0.00 S ATOM 0 H CYS A 12 4.886 1.849 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 12 5.561 -0.913 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.842 0.781 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.207 0.590 0.090 1.00 0.00 H new ATOM 144 N SER A 13 3.437 -2.204 -1.774 1.00 0.00 N ATOM 145 CA SER A 13 2.402 -2.964 -2.460 1.00 0.00 C ATOM 146 C SER A 13 1.008 -2.560 -1.960 1.00 0.00 C ATOM 147 O SER A 13 0.773 -2.470 -0.756 1.00 0.00 O ATOM 148 CB SER A 13 2.639 -4.463 -2.265 1.00 0.00 C ATOM 149 OG SER A 13 3.949 -4.826 -2.664 1.00 0.00 O ATOM 0 H SER A 13 3.992 -2.749 -1.114 1.00 0.00 H new ATOM 0 HA SER A 13 2.451 -2.740 -3.526 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.488 -4.725 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.909 -5.029 -2.844 1.00 0.00 H new ATOM 0 HG SER A 13 4.074 -4.611 -3.612 1.00 0.00 H new ATOM 155 N GLY A 14 0.097 -2.312 -2.892 1.00 0.00 N ATOM 156 CA GLY A 14 -1.259 -1.914 -2.526 1.00 0.00 C ATOM 157 C GLY A 14 -1.951 -2.927 -1.647 1.00 0.00 C ATOM 158 O GLY A 14 -2.620 -2.568 -0.679 1.00 0.00 O ATOM 0 H GLY A 14 0.267 -2.378 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.224 -0.955 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.846 -1.766 -3.432 1.00 0.00 H new ATOM 162 N ASP A 15 -1.847 -4.187 -2.024 1.00 0.00 N ATOM 163 CA ASP A 15 -2.533 -5.260 -1.303 1.00 0.00 C ATOM 164 C ASP A 15 -1.964 -5.411 0.098 1.00 0.00 C ATOM 165 O ASP A 15 -2.535 -6.104 0.940 1.00 0.00 O ATOM 166 CB ASP A 15 -2.416 -6.595 -2.048 1.00 0.00 C ATOM 167 CG ASP A 15 -3.654 -7.453 -1.891 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.762 -6.957 -2.186 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.518 -8.622 -1.474 1.00 0.00 O ATOM 0 H ASP A 15 -1.296 -4.500 -2.824 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.587 -4.989 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.242 -6.403 -3.107 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.549 -7.141 -1.676 1.00 0.00 H new ATOM 174 N CYS A 16 -0.877 -4.704 0.365 1.00 0.00 N ATOM 175 CA CYS A 16 -0.293 -4.712 1.693 1.00 0.00 C ATOM 176 C CYS A 16 -1.072 -3.718 2.547 1.00 0.00 C ATOM 177 O CYS A 16 -0.966 -3.708 3.770 1.00 0.00 O ATOM 178 CB CYS A 16 1.190 -4.326 1.661 1.00 0.00 C ATOM 179 SG CYS A 16 2.299 -5.630 1.035 1.00 0.00 S ATOM 0 H CYS A 16 -0.386 -4.123 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.353 -5.718 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.308 -3.438 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.503 -4.054 2.669 1.00 0.00 H new ATOM 184 N TYR A 17 -1.880 -2.896 1.867 1.00 0.00 N ATOM 185 CA TYR A 17 -2.708 -1.902 2.511 1.00 0.00 C ATOM 186 C TYR A 17 -3.955 -2.570 3.095 1.00 0.00 C ATOM 187 O TYR A 17 -4.463 -3.526 2.506 1.00 0.00 O ATOM 188 CB TYR A 17 -3.111 -0.850 1.476 1.00 0.00 C ATOM 189 CG TYR A 17 -3.585 0.425 2.108 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.680 1.409 2.449 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.918 0.616 2.423 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.075 2.550 3.090 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.338 1.764 3.056 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.409 2.732 3.397 1.00 0.00 C ATOM 195 OH TYR A 17 -4.815 3.877 4.047 1.00 0.00 O ATOM 0 H TYR A 17 -1.969 -2.912 0.851 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.156 -1.425 3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.260 -0.637 0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.901 -1.253 0.842 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.637 1.275 2.204 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.640 -0.146 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.349 3.304 3.355 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.384 1.908 3.285 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.785 3.848 4.186 1.00 0.00 H new ATOM 205 N PRO A 18 -4.492 -2.111 4.253 1.00 0.00 N ATOM 206 CA PRO A 18 -3.984 -0.987 5.049 1.00 0.00 C ATOM 207 C PRO A 18 -2.948 -1.413 6.080 1.00 0.00 C ATOM 208 O PRO A 18 -2.542 -0.617 6.926 1.00 0.00 O ATOM 209 CB PRO A 18 -5.229 -0.489 5.795 1.00 0.00 C ATOM 210 CG PRO A 18 -6.287 -1.537 5.626 1.00 0.00 C ATOM 211 CD PRO A 18 -5.675 -2.692 4.882 1.00 0.00 C ATOM 0 HA PRO A 18 -3.496 -0.249 4.413 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.009 -0.330 6.851 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.564 0.467 5.392 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.661 -1.863 6.597 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.138 -1.136 5.075 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.411 -3.507 5.556 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.362 -3.101 4.141 1.00 0.00 H new ATOM 219 N GLU A 19 -2.532 -2.668 6.024 1.00 0.00 N ATOM 220 CA GLU A 19 -1.560 -3.186 6.969 1.00 0.00 C ATOM 221 C GLU A 19 -0.214 -2.480 6.816 1.00 0.00 C ATOM 222 O GLU A 19 0.433 -2.117 7.799 1.00 0.00 O ATOM 223 CB GLU A 19 -1.421 -4.690 6.771 1.00 0.00 C ATOM 224 CG GLU A 19 -0.629 -5.363 7.869 1.00 0.00 C ATOM 225 CD GLU A 19 -0.491 -6.859 7.665 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.250 -7.283 6.515 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.627 -7.606 8.656 1.00 0.00 O ATOM 0 H GLU A 19 -2.853 -3.346 5.333 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.908 -2.992 7.984 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.414 -5.137 6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.937 -4.881 5.813 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.364 -4.915 7.921 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.114 -5.175 8.827 1.00 0.00 H new ATOM 234 N CYS A 20 0.188 -2.296 5.566 1.00 0.00 N ATOM 235 CA CYS A 20 1.442 -1.643 5.214 1.00 0.00 C ATOM 236 C CYS A 20 2.661 -2.147 6.000 1.00 0.00 C ATOM 237 O CYS A 20 3.522 -1.349 6.372 1.00 0.00 O ATOM 238 CB CYS A 20 1.297 -0.131 5.406 1.00 0.00 C ATOM 239 SG CYS A 20 0.077 0.636 4.294 1.00 0.00 S ATOM 0 H CYS A 20 -0.354 -2.600 4.757 1.00 0.00 H new ATOM 0 HA CYS A 20 1.634 -1.894 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.010 0.069 6.438 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.267 0.341 5.247 1.00 0.00 H new ATOM 244 N PRO A 21 2.793 -3.471 6.241 1.00 0.00 N ATOM 245 CA PRO A 21 3.962 -4.004 6.952 1.00 0.00 C ATOM 246 C PRO A 21 5.258 -3.634 6.221 1.00 0.00 C ATOM 247 O PRO A 21 5.250 -3.472 4.998 1.00 0.00 O ATOM 248 CB PRO A 21 3.764 -5.529 6.910 1.00 0.00 C ATOM 249 CG PRO A 21 2.318 -5.732 6.628 1.00 0.00 C ATOM 250 CD PRO A 21 1.859 -4.538 5.834 1.00 0.00 C ATOM 0 HA PRO A 21 4.043 -3.608 7.964 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.383 -5.984 6.137 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.048 -5.988 7.857 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.159 -6.653 6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.752 -5.821 7.555 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.908 -4.727 4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.826 -4.276 6.064 1.00 0.00 H new ATOM 258 N PRO A 22 6.393 -3.488 6.936 1.00 0.00 N ATOM 259 CA PRO A 22 7.651 -3.130 6.284 1.00 0.00 C ATOM 260 C PRO A 22 8.074 -4.147 5.228 1.00 0.00 C ATOM 261 O PRO A 22 8.281 -3.802 4.064 1.00 0.00 O ATOM 262 CB PRO A 22 8.684 -3.052 7.415 1.00 0.00 C ATOM 263 CG PRO A 22 8.005 -3.502 8.673 1.00 0.00 C ATOM 264 CD PRO A 22 6.529 -3.648 8.398 1.00 0.00 C ATOM 0 HA PRO A 22 7.552 -2.187 5.746 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.543 -3.686 7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.058 -2.034 7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.423 -4.451 9.010 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.171 -2.779 9.472 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.161 -4.621 8.724 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.952 -2.894 8.933 1.00 0.00 H new ATOM 272 N GLY A 23 8.203 -5.392 5.643 1.00 0.00 N ATOM 273 CA GLY A 23 8.607 -6.452 4.740 1.00 0.00 C ATOM 274 C GLY A 23 7.622 -6.661 3.606 1.00 0.00 C ATOM 275 O GLY A 23 7.995 -7.094 2.516 1.00 0.00 O ATOM 0 H GLY A 23 8.033 -5.695 6.602 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.587 -6.217 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.712 -7.381 5.300 1.00 0.00 H new ATOM 279 N CYS A 24 6.364 -6.336 3.865 1.00 0.00 N ATOM 280 CA CYS A 24 5.320 -6.470 2.866 1.00 0.00 C ATOM 281 C CYS A 24 5.566 -5.492 1.725 1.00 0.00 C ATOM 282 O CYS A 24 5.199 -5.746 0.577 1.00 0.00 O ATOM 283 CB CYS A 24 3.970 -6.205 3.513 1.00 0.00 C ATOM 284 SG CYS A 24 2.538 -6.883 2.611 1.00 0.00 S ATOM 0 H CYS A 24 6.043 -5.976 4.764 1.00 0.00 H new ATOM 0 HA CYS A 24 5.328 -7.482 2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.978 -6.623 4.519 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.839 -5.128 3.617 1.00 0.00 H new ATOM 289 N CYS A 25 6.192 -4.370 2.060 1.00 0.00 N ATOM 290 CA CYS A 25 6.499 -3.339 1.083 1.00 0.00 C ATOM 291 C CYS A 25 7.661 -3.761 0.195 1.00 0.00 C ATOM 292 O CYS A 25 7.625 -3.585 -1.023 1.00 0.00 O ATOM 293 CB CYS A 25 6.859 -2.048 1.809 1.00 0.00 C ATOM 294 SG CYS A 25 5.446 -1.228 2.608 1.00 0.00 S ATOM 0 H CYS A 25 6.498 -4.153 3.009 1.00 0.00 H new ATOM 0 HA CYS A 25 5.622 -3.184 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.613 -2.267 2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.312 -1.357 1.097 1.00 0.00 H new ATOM 299 N GLY A 26 8.685 -4.321 0.816 1.00 0.00 N ATOM 300 CA GLY A 26 9.849 -4.767 0.076 1.00 0.00 C ATOM 301 C GLY A 26 9.564 -5.992 -0.769 1.00 0.00 C ATOM 302 O GLY A 26 9.794 -5.986 -1.979 1.00 0.00 O ATOM 0 H GLY A 26 8.733 -4.476 1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.198 -3.959 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.656 -4.991 0.774 1.00 0.00 H new ATOM 306 N GLN A 27 9.061 -7.046 -0.134 1.00 0.00 N ATOM 307 CA GLN A 27 8.748 -8.284 -0.841 1.00 0.00 C ATOM 308 C GLN A 27 7.332 -8.248 -1.408 1.00 0.00 C ATOM 309 O GLN A 27 6.402 -7.765 -0.763 1.00 0.00 O ATOM 310 CB GLN A 27 8.923 -9.495 0.085 1.00 0.00 C ATOM 311 CG GLN A 27 7.826 -9.653 1.131 1.00 0.00 C ATOM 312 CD GLN A 27 7.198 -11.034 1.111 1.00 0.00 C ATOM 313 OE1 GLN A 27 7.836 -12.014 0.727 1.00 0.00 O ATOM 314 NE2 GLN A 27 5.938 -11.118 1.525 1.00 0.00 N ATOM 0 H GLN A 27 8.862 -7.068 0.866 1.00 0.00 H new ATOM 0 HA GLN A 27 9.445 -8.380 -1.674 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.961 -10.399 -0.523 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.884 -9.412 0.594 1.00 0.00 H new ATOM 0 HG2 GLN A 27 8.241 -9.461 2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.053 -8.904 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.446 -10.280 1.835 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.463 -12.021 1.533 1.00 0.00 H new ATOM 323 N VAL A 28 7.175 -8.770 -2.620 1.00 0.00 N ATOM 324 CA VAL A 28 5.873 -8.807 -3.274 1.00 0.00 C ATOM 325 C VAL A 28 5.713 -10.087 -4.077 1.00 0.00 C ATOM 326 O VAL A 28 6.409 -10.303 -5.069 1.00 0.00 O ATOM 327 CB VAL A 28 5.654 -7.610 -4.219 1.00 0.00 C ATOM 328 CG1 VAL A 28 4.176 -7.463 -4.553 1.00 0.00 C ATOM 329 CG2 VAL A 28 6.200 -6.323 -3.616 1.00 0.00 C ATOM 0 H VAL A 28 7.934 -9.173 -3.169 1.00 0.00 H new ATOM 0 HA VAL A 28 5.131 -8.761 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 28 6.203 -7.803 -5.141 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.037 -6.613 -5.221 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.821 -8.371 -5.041 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.610 -7.300 -3.636 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.030 -5.497 -4.307 1.00 0.00 H new ATOM 0 HG22 VAL A 28 5.692 -6.118 -2.674 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.269 -6.431 -3.435 1.00 0.00 H new ATOM 339 N ASN A 29 4.789 -10.928 -3.645 1.00 0.00 N ATOM 340 CA ASN A 29 4.524 -12.184 -4.318 1.00 0.00 C ATOM 341 C ASN A 29 3.041 -12.316 -4.640 1.00 0.00 C ATOM 342 O ASN A 29 2.322 -13.091 -4.008 1.00 0.00 O ATOM 343 CB ASN A 29 4.987 -13.363 -3.457 1.00 0.00 C ATOM 344 CG ASN A 29 5.617 -14.468 -4.282 1.00 0.00 C ATOM 345 OD1 ASN A 29 5.312 -14.628 -5.464 1.00 0.00 O ATOM 346 ND2 ASN A 29 6.504 -15.239 -3.661 1.00 0.00 N ATOM 0 H ASN A 29 4.207 -10.760 -2.825 1.00 0.00 H new ATOM 0 HA ASN A 29 5.084 -12.196 -5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 29 5.706 -13.010 -2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 29 4.136 -13.764 -2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.961 -15.998 -4.165 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.727 -15.071 -2.680 1.00 0.00 H new ATOM 353 N LEU A 30 2.589 -11.559 -5.635 1.00 0.00 N ATOM 354 CA LEU A 30 1.191 -11.591 -6.050 1.00 0.00 C ATOM 355 C LEU A 30 0.884 -12.855 -6.853 1.00 0.00 C ATOM 356 O LEU A 30 -0.041 -12.874 -7.665 1.00 0.00 O ATOM 357 CB LEU A 30 0.863 -10.351 -6.883 1.00 0.00 C ATOM 358 CG LEU A 30 1.599 -10.257 -8.223 1.00 0.00 C ATOM 359 CD1 LEU A 30 0.628 -10.412 -9.383 1.00 0.00 C ATOM 360 CD2 LEU A 30 2.350 -8.936 -8.331 1.00 0.00 C ATOM 0 H LEU A 30 3.172 -10.915 -6.170 1.00 0.00 H new ATOM 0 HA LEU A 30 0.571 -11.598 -5.153 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.210 -10.333 -7.073 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.097 -9.464 -6.294 1.00 0.00 H new ATOM 0 HG LEU A 30 2.323 -11.071 -8.271 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.172 -10.342 -10.325 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.137 -11.383 -9.319 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.122 -9.622 -9.338 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.866 -8.888 -9.290 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.644 -8.109 -8.258 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.078 -8.864 -7.523 1.00 0.00 H new ATOM 372 N ASN A 31 1.665 -13.908 -6.623 1.00 0.00 N ATOM 373 CA ASN A 31 1.479 -15.172 -7.321 1.00 0.00 C ATOM 374 C ASN A 31 0.856 -16.213 -6.396 1.00 0.00 C ATOM 375 O ASN A 31 0.779 -17.392 -6.802 1.00 0.00 O ATOM 376 CB ASN A 31 2.821 -15.679 -7.850 1.00 0.00 C ATOM 377 CG ASN A 31 3.308 -14.886 -9.047 1.00 0.00 C ATOM 378 OD1 ASN A 31 3.372 -15.402 -10.163 1.00 0.00 O ATOM 379 ND2 ASN A 31 3.656 -13.624 -8.821 1.00 0.00 N ATOM 380 OXT ASN A 31 0.455 -15.840 -5.274 1.00 0.00 O ATOM 0 H ASN A 31 2.436 -13.908 -5.955 1.00 0.00 H new ATOM 0 HA ASN A 31 0.802 -15.007 -8.159 1.00 0.00 H new ATOM 0 HB2 ASN A 31 3.565 -15.626 -7.055 1.00 0.00 H new ATOM 0 HB3 ASN A 31 2.726 -16.729 -8.128 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.992 -13.042 -9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.587 -13.237 -7.880 1.00 0.00 H new TER 387 ASN A 31