USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.37 (180deg=-0.37) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= -0.711 (180deg=-2.06) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.892 K(o=-0.89,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.241 8.092 -0.149 1.00 0.00 N ATOM 2 CA GLY A 1 5.042 8.926 -1.312 1.00 0.00 C ATOM 3 C GLY A 1 5.036 8.134 -2.607 1.00 0.00 C ATOM 4 O GLY A 1 4.293 8.460 -3.529 1.00 0.00 O ATOM 0 H2 GLY A 1 5.237 8.683 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.097 9.460 -1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.830 9.678 -1.354 1.00 0.00 H new ATOM 8 N THR A 2 5.871 7.100 -2.691 1.00 0.00 N ATOM 9 CA THR A 2 5.946 6.287 -3.907 1.00 0.00 C ATOM 10 C THR A 2 5.041 5.056 -3.816 1.00 0.00 C ATOM 11 O THR A 2 5.322 4.136 -3.065 1.00 0.00 O ATOM 12 CB THR A 2 7.396 5.839 -4.169 1.00 0.00 C ATOM 13 OG1 THR A 2 8.270 6.972 -4.086 1.00 0.00 O ATOM 14 CG2 THR A 2 7.529 5.192 -5.542 1.00 0.00 C ATOM 0 H THR A 2 6.499 6.806 -1.943 1.00 0.00 H new ATOM 0 HA THR A 2 5.602 6.908 -4.734 1.00 0.00 H new ATOM 0 HB THR A 2 7.670 5.102 -3.414 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.193 6.686 -4.251 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.563 4.885 -5.701 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.879 4.319 -5.597 1.00 0.00 H new ATOM 0 HG23 THR A 2 7.241 5.908 -6.311 1.00 0.00 H new ATOM 22 N PRO A 3 3.942 5.019 -4.584 1.00 0.00 N ATOM 23 CA PRO A 3 3.004 3.887 -4.568 1.00 0.00 C ATOM 24 C PRO A 3 3.670 2.557 -4.922 1.00 0.00 C ATOM 25 O PRO A 3 4.420 2.471 -5.892 1.00 0.00 O ATOM 26 CB PRO A 3 1.970 4.254 -5.639 1.00 0.00 C ATOM 27 CG PRO A 3 2.093 5.728 -5.815 1.00 0.00 C ATOM 28 CD PRO A 3 3.526 6.069 -5.527 1.00 0.00 C ATOM 0 HA PRO A 3 2.582 3.740 -3.574 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.168 3.728 -6.573 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.963 3.978 -5.325 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.819 6.023 -6.828 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.424 6.258 -5.137 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.132 6.059 -6.433 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.623 7.063 -5.090 1.00 0.00 H new ATOM 36 N CYS A 4 3.377 1.518 -4.140 1.00 0.00 N ATOM 37 CA CYS A 4 3.942 0.184 -4.387 1.00 0.00 C ATOM 38 C CYS A 4 3.193 -0.536 -5.503 1.00 0.00 C ATOM 39 O CYS A 4 3.303 -1.752 -5.646 1.00 0.00 O ATOM 40 CB CYS A 4 3.891 -0.682 -3.121 1.00 0.00 C ATOM 41 SG CYS A 4 5.299 -0.460 -1.986 1.00 0.00 S ATOM 0 H CYS A 4 2.755 1.570 -3.333 1.00 0.00 H new ATOM 0 HA CYS A 4 4.980 0.331 -4.685 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.970 -0.460 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.842 -1.730 -3.416 1.00 0.00 H new ATOM 46 N GLY A 5 2.430 0.220 -6.285 1.00 0.00 N ATOM 47 CA GLY A 5 1.668 -0.362 -7.371 1.00 0.00 C ATOM 48 C GLY A 5 0.629 -1.345 -6.875 1.00 0.00 C ATOM 49 O GLY A 5 0.282 -2.295 -7.573 1.00 0.00 O ATOM 0 H GLY A 5 2.326 1.230 -6.184 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.176 0.431 -7.934 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.346 -0.868 -8.059 1.00 0.00 H new ATOM 53 N GLU A 6 0.131 -1.106 -5.667 1.00 0.00 N ATOM 54 CA GLU A 6 -0.876 -1.967 -5.066 1.00 0.00 C ATOM 55 C GLU A 6 -1.711 -1.179 -4.067 1.00 0.00 C ATOM 56 O GLU A 6 -1.277 -0.146 -3.538 1.00 0.00 O ATOM 57 CB GLU A 6 -0.231 -3.176 -4.380 1.00 0.00 C ATOM 58 CG GLU A 6 -0.786 -4.520 -4.847 1.00 0.00 C ATOM 59 CD GLU A 6 -2.253 -4.730 -4.492 1.00 0.00 C ATOM 60 OE1 GLU A 6 -3.113 -3.962 -4.987 1.00 0.00 O ATOM 61 OE2 GLU A 6 -2.545 -5.661 -3.717 1.00 0.00 O ATOM 0 H GLU A 6 0.411 -0.318 -5.083 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.525 -2.336 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.843 -3.154 -4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.374 -3.089 -3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.668 -4.597 -5.928 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.195 -5.322 -4.404 1.00 0.00 H new ATOM 68 N SER A 7 -2.908 -1.666 -3.833 1.00 0.00 N ATOM 69 CA SER A 7 -3.842 -1.040 -2.928 1.00 0.00 C ATOM 70 C SER A 7 -3.911 -1.779 -1.594 1.00 0.00 C ATOM 71 O SER A 7 -3.166 -2.726 -1.349 1.00 0.00 O ATOM 72 CB SER A 7 -5.224 -1.002 -3.582 1.00 0.00 C ATOM 73 OG SER A 7 -5.628 -2.293 -4.015 1.00 0.00 O ATOM 0 H SER A 7 -3.263 -2.516 -4.270 1.00 0.00 H new ATOM 0 HA SER A 7 -3.499 -0.026 -2.723 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.953 -0.610 -2.873 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.207 -0.320 -4.432 1.00 0.00 H new ATOM 0 HG SER A 7 -6.515 -2.237 -4.427 1.00 0.00 H new ATOM 79 N CYS A 8 -4.822 -1.336 -0.747 1.00 0.00 N ATOM 80 CA CYS A 8 -5.032 -1.934 0.561 1.00 0.00 C ATOM 81 C CYS A 8 -6.485 -1.743 0.972 1.00 0.00 C ATOM 82 O CYS A 8 -6.795 -1.452 2.125 1.00 0.00 O ATOM 83 CB CYS A 8 -4.089 -1.313 1.597 1.00 0.00 C ATOM 84 SG CYS A 8 -4.117 0.512 1.639 1.00 0.00 S ATOM 0 H CYS A 8 -5.440 -0.549 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.812 -3.000 0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.353 -1.692 2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.072 -1.645 1.390 1.00 0.00 H new ATOM 89 N VAL A 9 -7.375 -1.894 -0.004 1.00 0.00 N ATOM 90 CA VAL A 9 -8.806 -1.729 0.219 1.00 0.00 C ATOM 91 C VAL A 9 -9.366 -2.865 1.067 1.00 0.00 C ATOM 92 O VAL A 9 -10.262 -2.667 1.884 1.00 0.00 O ATOM 93 CB VAL A 9 -9.573 -1.671 -1.115 1.00 0.00 C ATOM 94 CG1 VAL A 9 -11.005 -1.203 -0.898 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.859 -0.778 -2.118 1.00 0.00 C ATOM 0 H VAL A 9 -7.127 -2.132 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.939 -0.787 0.750 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.604 -2.680 -1.526 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.526 -1.170 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.517 -1.895 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.999 -0.208 -0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.423 -0.755 -3.051 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.782 0.232 -1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.860 -1.170 -2.307 1.00 0.00 H new ATOM 105 N TYR A 10 -8.835 -4.058 0.852 1.00 0.00 N ATOM 106 CA TYR A 10 -9.280 -5.240 1.585 1.00 0.00 C ATOM 107 C TYR A 10 -8.123 -5.905 2.321 1.00 0.00 C ATOM 108 O TYR A 10 -8.246 -6.277 3.485 1.00 0.00 O ATOM 109 CB TYR A 10 -9.925 -6.259 0.637 1.00 0.00 C ATOM 110 CG TYR A 10 -11.304 -5.875 0.143 1.00 0.00 C ATOM 111 CD1 TYR A 10 -11.483 -4.832 -0.757 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.429 -6.570 0.572 1.00 0.00 C ATOM 113 CE1 TYR A 10 -12.742 -4.489 -1.211 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.691 -6.233 0.120 1.00 0.00 C ATOM 115 CZ TYR A 10 -13.841 -5.192 -0.770 1.00 0.00 C ATOM 116 OH TYR A 10 -15.096 -4.854 -1.222 1.00 0.00 O ATOM 0 H TYR A 10 -8.093 -4.237 0.175 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.017 -4.906 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.271 -6.400 -0.224 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.991 -7.220 1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.624 -4.280 -1.108 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.315 -7.386 1.270 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.864 -3.673 -1.908 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.555 -6.783 0.463 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.761 -5.448 -0.815 1.00 0.00 H new ATOM 126 N ILE A 11 -7.007 -6.067 1.630 1.00 0.00 N ATOM 127 CA ILE A 11 -5.836 -6.701 2.213 1.00 0.00 C ATOM 128 C ILE A 11 -4.777 -5.668 2.583 1.00 0.00 C ATOM 129 O ILE A 11 -4.645 -4.641 1.917 1.00 0.00 O ATOM 130 CB ILE A 11 -5.219 -7.744 1.254 1.00 0.00 C ATOM 131 CG1 ILE A 11 -4.878 -7.102 -0.096 1.00 0.00 C ATOM 132 CG2 ILE A 11 -6.171 -8.918 1.068 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.164 -8.033 -1.054 1.00 0.00 C ATOM 0 H ILE A 11 -6.887 -5.768 0.662 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.170 -7.210 3.117 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.294 -8.116 1.695 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.798 -6.751 -0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.254 -6.225 0.077 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.724 -9.645 0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.360 -9.389 2.032 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.111 -8.561 0.648 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.957 -7.507 -1.986 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.226 -8.365 -0.608 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.795 -8.898 -1.258 1.00 0.00 H new ATOM 145 N PRO A 12 -4.011 -5.927 3.652 1.00 0.00 N ATOM 146 CA PRO A 12 -2.958 -5.023 4.106 1.00 0.00 C ATOM 147 C PRO A 12 -1.796 -4.975 3.121 1.00 0.00 C ATOM 148 O PRO A 12 -1.591 -5.909 2.344 1.00 0.00 O ATOM 149 CB PRO A 12 -2.496 -5.612 5.445 1.00 0.00 C ATOM 150 CG PRO A 12 -3.497 -6.664 5.794 1.00 0.00 C ATOM 151 CD PRO A 12 -4.103 -7.123 4.500 1.00 0.00 C ATOM 0 HA PRO A 12 -3.319 -3.998 4.195 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.496 -6.037 5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.452 -4.843 6.216 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.021 -7.494 6.315 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.262 -6.266 6.461 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.556 -7.964 4.073 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.135 -7.448 4.630 1.00 0.00 H new ATOM 159 N CYS A 13 -1.049 -3.883 3.156 1.00 0.00 N ATOM 160 CA CYS A 13 0.087 -3.696 2.264 1.00 0.00 C ATOM 161 C CYS A 13 1.144 -4.775 2.461 1.00 0.00 C ATOM 162 O CYS A 13 1.862 -4.777 3.462 1.00 0.00 O ATOM 163 CB CYS A 13 0.714 -2.322 2.497 1.00 0.00 C ATOM 164 SG CYS A 13 -0.419 -0.937 2.179 1.00 0.00 S ATOM 0 H CYS A 13 -1.210 -3.106 3.797 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.284 -3.767 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.065 -2.263 3.527 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.589 -2.218 1.855 1.00 0.00 H new ATOM 169 N ILE A 14 1.245 -5.679 1.493 1.00 0.00 N ATOM 170 CA ILE A 14 2.226 -6.754 1.549 1.00 0.00 C ATOM 171 C ILE A 14 3.639 -6.175 1.489 1.00 0.00 C ATOM 172 O ILE A 14 4.545 -6.635 2.182 1.00 0.00 O ATOM 173 CB ILE A 14 2.008 -7.783 0.408 1.00 0.00 C ATOM 174 CG1 ILE A 14 3.093 -8.866 0.445 1.00 0.00 C ATOM 175 CG2 ILE A 14 1.974 -7.095 -0.951 1.00 0.00 C ATOM 176 CD1 ILE A 14 2.898 -9.962 -0.582 1.00 0.00 C ATOM 0 H ILE A 14 0.658 -5.688 0.659 1.00 0.00 H new ATOM 0 HA ILE A 14 2.097 -7.282 2.494 1.00 0.00 H new ATOM 0 HB ILE A 14 1.041 -8.261 0.563 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.065 -8.399 0.284 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.114 -9.312 1.439 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.820 -7.840 -1.732 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.158 -6.372 -0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.919 -6.580 -1.122 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.704 -10.690 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.942 -10.456 -0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.907 -9.529 -1.582 1.00 0.00 H new ATOM 188 N SER A 15 3.813 -5.146 0.669 1.00 0.00 N ATOM 189 CA SER A 15 5.102 -4.486 0.522 1.00 0.00 C ATOM 190 C SER A 15 5.335 -3.478 1.651 1.00 0.00 C ATOM 191 O SER A 15 6.159 -2.568 1.529 1.00 0.00 O ATOM 192 CB SER A 15 5.161 -3.781 -0.832 1.00 0.00 C ATOM 193 OG SER A 15 4.695 -4.633 -1.864 1.00 0.00 O ATOM 0 H SER A 15 3.071 -4.749 0.092 1.00 0.00 H new ATOM 0 HA SER A 15 5.888 -5.240 0.576 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.556 -2.875 -0.802 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.185 -3.474 -1.043 1.00 0.00 H new ATOM 0 HG SER A 15 4.739 -4.162 -2.722 1.00 0.00 H new ATOM 199 N GLY A 16 4.612 -3.652 2.756 1.00 0.00 N ATOM 200 CA GLY A 16 4.753 -2.760 3.893 1.00 0.00 C ATOM 201 C GLY A 16 6.153 -2.776 4.457 1.00 0.00 C ATOM 202 O GLY A 16 6.635 -1.771 4.973 1.00 0.00 O ATOM 0 H GLY A 16 3.929 -4.399 2.883 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.496 -1.745 3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.046 -3.050 4.670 1.00 0.00 H new ATOM 206 N VAL A 17 6.806 -3.924 4.343 1.00 0.00 N ATOM 207 CA VAL A 17 8.171 -4.094 4.828 1.00 0.00 C ATOM 208 C VAL A 17 9.129 -3.175 4.076 1.00 0.00 C ATOM 209 O VAL A 17 10.193 -2.815 4.575 1.00 0.00 O ATOM 210 CB VAL A 17 8.635 -5.562 4.683 1.00 0.00 C ATOM 211 CG1 VAL A 17 9.982 -5.781 5.358 1.00 0.00 C ATOM 212 CG2 VAL A 17 7.592 -6.514 5.251 1.00 0.00 C ATOM 0 H VAL A 17 6.409 -4.760 3.915 1.00 0.00 H new ATOM 0 HA VAL A 17 8.180 -3.829 5.885 1.00 0.00 H new ATOM 0 HB VAL A 17 8.752 -5.772 3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.283 -6.822 5.240 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.729 -5.133 4.899 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.900 -5.545 6.419 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.938 -7.542 5.139 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.438 -6.296 6.308 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.652 -6.387 4.713 1.00 0.00 H new ATOM 222 N ILE A 18 8.732 -2.792 2.873 1.00 0.00 N ATOM 223 CA ILE A 18 9.542 -1.908 2.043 1.00 0.00 C ATOM 224 C ILE A 18 9.340 -0.455 2.459 1.00 0.00 C ATOM 225 O ILE A 18 10.087 0.436 2.058 1.00 0.00 O ATOM 226 CB ILE A 18 9.205 -2.071 0.542 1.00 0.00 C ATOM 227 CG1 ILE A 18 9.016 -3.552 0.203 1.00 0.00 C ATOM 228 CG2 ILE A 18 10.308 -1.469 -0.320 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.759 -3.821 -1.265 1.00 0.00 C ATOM 0 H ILE A 18 7.851 -3.079 2.446 1.00 0.00 H new ATOM 0 HA ILE A 18 10.586 -2.186 2.191 1.00 0.00 H new ATOM 0 HB ILE A 18 8.276 -1.541 0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.906 -4.101 0.512 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.182 -3.944 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.055 -1.592 -1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.409 -0.408 -0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.250 -1.976 -0.112 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.636 -4.893 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.853 -3.302 -1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.603 -3.462 -1.854 1.00 0.00 H new ATOM 241 N GLY A 19 8.326 -0.228 3.274 1.00 0.00 N ATOM 242 CA GLY A 19 8.035 1.108 3.743 1.00 0.00 C ATOM 243 C GLY A 19 6.659 1.575 3.320 1.00 0.00 C ATOM 244 O GLY A 19 6.190 2.625 3.758 1.00 0.00 O ATOM 0 H GLY A 19 7.695 -0.950 3.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.107 1.133 4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.786 1.798 3.358 1.00 0.00 H new ATOM 248 N CYS A 20 6.009 0.800 2.461 1.00 0.00 N ATOM 249 CA CYS A 20 4.679 1.160 1.989 1.00 0.00 C ATOM 250 C CYS A 20 3.639 1.026 3.085 1.00 0.00 C ATOM 251 O CYS A 20 3.506 -0.014 3.726 1.00 0.00 O ATOM 252 CB CYS A 20 4.264 0.334 0.776 1.00 0.00 C ATOM 253 SG CYS A 20 4.732 1.088 -0.814 1.00 0.00 S ATOM 0 H CYS A 20 6.376 -0.072 2.081 1.00 0.00 H new ATOM 0 HA CYS A 20 4.732 2.207 1.689 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.718 -0.654 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.184 0.191 0.797 1.00 0.00 H new ATOM 258 N SER A 21 2.899 2.094 3.271 1.00 0.00 N ATOM 259 CA SER A 21 1.847 2.154 4.264 1.00 0.00 C ATOM 260 C SER A 21 0.505 2.347 3.578 1.00 0.00 C ATOM 261 O SER A 21 0.433 2.950 2.502 1.00 0.00 O ATOM 262 CB SER A 21 2.110 3.300 5.237 1.00 0.00 C ATOM 263 OG SER A 21 3.403 3.193 5.807 1.00 0.00 O ATOM 0 H SER A 21 3.010 2.954 2.734 1.00 0.00 H new ATOM 0 HA SER A 21 1.829 1.218 4.823 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.015 4.253 4.717 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.358 3.292 6.026 1.00 0.00 H new ATOM 0 HG SER A 21 3.550 3.939 6.426 1.00 0.00 H new ATOM 269 N CYS A 22 -0.550 1.831 4.186 1.00 0.00 N ATOM 270 CA CYS A 22 -1.880 1.953 3.616 1.00 0.00 C ATOM 271 C CYS A 22 -2.354 3.400 3.685 1.00 0.00 C ATOM 272 O CYS A 22 -2.604 3.933 4.764 1.00 0.00 O ATOM 273 CB CYS A 22 -2.864 1.037 4.347 1.00 0.00 C ATOM 274 SG CYS A 22 -4.514 0.958 3.579 1.00 0.00 S ATOM 0 H CYS A 22 -0.511 1.325 5.071 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.836 1.648 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.446 0.031 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.970 1.382 5.376 1.00 0.00 H new ATOM 279 N THR A 23 -2.469 4.026 2.528 1.00 0.00 N ATOM 280 CA THR A 23 -2.908 5.403 2.442 1.00 0.00 C ATOM 281 C THR A 23 -4.186 5.492 1.618 1.00 0.00 C ATOM 282 O THR A 23 -4.154 5.399 0.391 1.00 0.00 O ATOM 283 CB THR A 23 -1.822 6.290 1.807 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.543 5.961 2.365 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.116 7.765 2.041 1.00 0.00 C ATOM 0 H THR A 23 -2.261 3.595 1.627 1.00 0.00 H new ATOM 0 HA THR A 23 -3.100 5.761 3.453 1.00 0.00 H new ATOM 0 HB THR A 23 -1.815 6.106 0.733 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.147 6.526 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.333 8.369 1.582 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.078 8.019 1.597 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.147 7.964 3.112 1.00 0.00 H new ATOM 293 N ASP A 24 -5.302 5.652 2.317 1.00 0.00 N ATOM 294 CA ASP A 24 -6.624 5.747 1.700 1.00 0.00 C ATOM 295 C ASP A 24 -6.858 4.651 0.659 1.00 0.00 C ATOM 296 O ASP A 24 -7.134 4.924 -0.510 1.00 0.00 O ATOM 297 CB ASP A 24 -6.871 7.128 1.086 1.00 0.00 C ATOM 298 CG ASP A 24 -8.313 7.278 0.641 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.217 7.079 1.480 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.556 7.535 -0.556 1.00 0.00 O ATOM 0 H ASP A 24 -5.318 5.720 3.335 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.344 5.600 2.505 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.630 7.902 1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.207 7.275 0.234 1.00 0.00 H new ATOM 305 N LYS A 25 -6.760 3.407 1.113 1.00 0.00 N ATOM 306 CA LYS A 25 -6.984 2.225 0.271 1.00 0.00 C ATOM 307 C LYS A 25 -5.860 1.975 -0.741 1.00 0.00 C ATOM 308 O LYS A 25 -5.955 1.041 -1.531 1.00 0.00 O ATOM 309 CB LYS A 25 -8.317 2.338 -0.483 1.00 0.00 C ATOM 310 CG LYS A 25 -9.521 2.599 0.409 1.00 0.00 C ATOM 311 CD LYS A 25 -10.744 2.996 -0.409 1.00 0.00 C ATOM 312 CE LYS A 25 -10.486 4.233 -1.266 1.00 0.00 C ATOM 313 NZ LYS A 25 -10.294 5.464 -0.451 1.00 0.00 N ATOM 0 H LYS A 25 -6.522 3.183 2.079 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.005 1.377 0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.240 3.143 -1.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.485 1.416 -1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.745 1.705 0.991 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.284 3.391 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.035 2.165 -1.051 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.581 3.189 0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.601 4.067 -1.880 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.324 4.380 -1.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.713 6.144 -0.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.220 5.889 -0.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.815 5.220 0.439 1.00 0.00 H new ATOM 327 N VAL A 26 -4.802 2.779 -0.727 1.00 0.00 N ATOM 328 CA VAL A 26 -3.694 2.578 -1.666 1.00 0.00 C ATOM 329 C VAL A 26 -2.359 2.578 -0.922 1.00 0.00 C ATOM 330 O VAL A 26 -2.116 3.430 -0.074 1.00 0.00 O ATOM 331 CB VAL A 26 -3.669 3.659 -2.773 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.575 3.367 -3.790 1.00 0.00 C ATOM 333 CG2 VAL A 26 -5.022 3.764 -3.464 1.00 0.00 C ATOM 0 H VAL A 26 -4.684 3.565 -0.088 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.849 1.610 -2.143 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.452 4.616 -2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.577 4.140 -4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.607 3.355 -3.290 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.757 2.396 -4.252 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.977 4.531 -4.237 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.274 2.805 -3.918 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.784 4.031 -2.732 1.00 0.00 H new ATOM 343 N CYS A 27 -1.502 1.608 -1.213 1.00 0.00 N ATOM 344 CA CYS A 27 -0.212 1.511 -0.534 1.00 0.00 C ATOM 345 C CYS A 27 0.837 2.456 -1.121 1.00 0.00 C ATOM 346 O CYS A 27 1.202 2.348 -2.298 1.00 0.00 O ATOM 347 CB CYS A 27 0.293 0.072 -0.590 1.00 0.00 C ATOM 348 SG CYS A 27 -0.828 -1.121 0.201 1.00 0.00 S ATOM 0 H CYS A 27 -1.672 0.882 -1.908 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.369 1.813 0.501 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.438 -0.213 -1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.268 0.018 -0.106 1.00 0.00 H new ATOM 353 N TYR A 28 1.353 3.354 -0.284 1.00 0.00 N ATOM 354 CA TYR A 28 2.391 4.288 -0.706 1.00 0.00 C ATOM 355 C TYR A 28 3.632 4.125 0.152 1.00 0.00 C ATOM 356 O TYR A 28 3.548 3.971 1.368 1.00 0.00 O ATOM 357 CB TYR A 28 1.960 5.752 -0.597 1.00 0.00 C ATOM 358 CG TYR A 28 0.843 6.184 -1.519 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.476 5.854 -1.253 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.112 6.955 -2.642 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.496 6.273 -2.084 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.097 7.380 -3.475 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.205 7.036 -3.192 1.00 0.00 C ATOM 364 OH TYR A 28 -2.219 7.455 -4.020 1.00 0.00 O ATOM 0 H TYR A 28 1.068 3.453 0.690 1.00 0.00 H new ATOM 0 HA TYR A 28 2.589 4.052 -1.751 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.651 5.944 0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.829 6.381 -0.791 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.710 5.260 -0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.133 7.227 -2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.519 6.003 -1.865 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.323 7.979 -4.344 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.844 7.984 -4.754 1.00 0.00 H new ATOM 374 N LEU A 29 4.771 4.200 -0.492 1.00 0.00 N ATOM 375 CA LEU A 29 6.056 4.104 0.173 1.00 0.00 C ATOM 376 C LEU A 29 6.518 5.511 0.476 1.00 0.00 C ATOM 377 O LEU A 29 7.341 6.075 -0.248 1.00 0.00 O ATOM 378 CB LEU A 29 7.077 3.383 -0.716 1.00 0.00 C ATOM 379 CG LEU A 29 8.200 2.631 0.011 1.00 0.00 C ATOM 380 CD1 LEU A 29 9.022 1.834 -0.988 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.099 3.585 0.785 1.00 0.00 C ATOM 0 H LEU A 29 4.837 4.331 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 29 5.963 3.526 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.541 2.673 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.532 4.118 -1.380 1.00 0.00 H new ATOM 0 HG LEU A 29 7.740 1.950 0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.817 1.303 -0.464 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.380 1.115 -1.496 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.460 2.511 -1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.883 3.019 1.288 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.551 4.298 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.507 4.122 1.526 1.00 0.00 H new ATOM 393 N ASN A 30 5.937 6.081 1.526 1.00 0.00 N ATOM 394 CA ASN A 30 6.242 7.445 1.949 1.00 0.00 C ATOM 395 C ASN A 30 6.125 8.418 0.782 1.00 0.00 C ATOM 396 O ASN A 30 6.821 9.429 0.721 1.00 0.00 O ATOM 397 CB ASN A 30 7.645 7.502 2.551 1.00 0.00 C ATOM 398 CG ASN A 30 7.764 6.663 3.809 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.195 6.992 4.845 1.00 0.00 O ATOM 400 ND2 ASN A 30 8.487 5.553 3.718 1.00 0.00 N ATOM 0 H ASN A 30 5.242 5.612 2.108 1.00 0.00 H new ATOM 0 HA ASN A 30 5.517 7.741 2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.369 7.154 1.814 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.898 8.537 2.781 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.584 4.940 4.527 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.945 5.313 2.839 1.00 0.00 H new TER 407 ASN A 30