USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 235 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 32 TYR OH : rot 130:sc= -2.33! USER MOD Set 1.2: A 34 GLN :FLIP amide:sc= -2.49! C(o=-7.9!,f=-4.8!) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.211 K(o=0.59,f=-0.58) USER MOD Set 2.2: A 13 TYR OH : rot 148:sc= 0.798 USER MOD Set 3.1: A 4 HIS :FLIP no HD1:sc= -8.81! C(o=-9.4!,f=-8.6!) USER MOD Set 3.2: A 5 TYR OH : rot 127:sc= 0.21 USER MOD Single : A 1 THR N :NH3+ -117:sc= 0.862 (180deg=0.0196) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.216 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.223 K(o=-0.22,f=-1.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 68:sc= 0.462 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.949 X(o=-0.95,f=-0.65) USER MOD Single : A 29 ASN :FLIP amide:sc= -4.93! C(o=-6.2!,f=-4.9!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.2 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.764 7.032 2.089 1.00 0.00 N ATOM 2 CA THR A 1 -7.523 5.579 1.877 1.00 0.00 C ATOM 3 C THR A 1 -6.889 5.354 0.508 1.00 0.00 C ATOM 4 O THR A 1 -6.568 6.294 -0.192 1.00 0.00 O ATOM 5 CB THR A 1 -8.836 4.797 1.940 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.854 5.792 1.927 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.998 4.067 3.270 1.00 0.00 C ATOM 0 H1 THR A 1 -7.197 7.364 2.895 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.492 7.557 1.234 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.773 7.191 2.287 1.00 0.00 H new ATOM 0 HA THR A 1 -6.856 5.229 2.665 1.00 0.00 H new ATOM 0 HB THR A 1 -8.873 4.072 1.127 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.733 5.361 1.964 1.00 0.00 H new ATOM 0 HG21 THR A 1 -9.943 3.524 3.274 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.175 3.364 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.992 4.790 4.085 1.00 0.00 H new ATOM 17 N GLN A 2 -6.722 4.104 0.162 1.00 0.00 N ATOM 18 CA GLN A 2 -6.117 3.763 -1.161 1.00 0.00 C ATOM 19 C GLN A 2 -7.105 2.936 -1.984 1.00 0.00 C ATOM 20 O GLN A 2 -8.271 2.852 -1.650 1.00 0.00 O ATOM 21 CB GLN A 2 -4.846 2.941 -0.927 1.00 0.00 C ATOM 22 CG GLN A 2 -3.691 3.558 -1.718 1.00 0.00 C ATOM 23 CD GLN A 2 -3.318 4.910 -1.107 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.896 4.994 0.029 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.456 5.991 -1.825 1.00 0.00 N ATOM 0 H GLN A 2 -6.979 3.303 0.739 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.878 4.680 -1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.604 2.920 0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.004 1.909 -1.239 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.829 2.891 -1.704 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.978 3.686 -2.762 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.810 5.927 -2.780 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.210 6.899 -1.432 1.00 0.00 H new ATOM 34 N SER A 3 -6.618 2.351 -3.045 1.00 0.00 N ATOM 35 CA SER A 3 -7.505 1.515 -3.907 1.00 0.00 C ATOM 36 C SER A 3 -6.882 0.135 -4.125 1.00 0.00 C ATOM 37 O SER A 3 -5.701 -0.055 -3.907 1.00 0.00 O ATOM 38 CB SER A 3 -7.685 2.206 -5.251 1.00 0.00 C ATOM 39 OG SER A 3 -6.932 3.405 -5.135 1.00 0.00 O ATOM 0 H SER A 3 -5.647 2.415 -3.352 1.00 0.00 H new ATOM 0 HA SER A 3 -8.471 1.393 -3.417 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.320 1.585 -6.069 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.736 2.414 -5.453 1.00 0.00 H new ATOM 0 HG SER A 3 -6.996 3.913 -5.970 1.00 0.00 H new ATOM 45 N HIS A 4 -7.685 -0.799 -4.554 1.00 0.00 N ATOM 46 CA HIS A 4 -7.151 -2.166 -4.781 1.00 0.00 C ATOM 47 C HIS A 4 -5.897 -2.056 -5.665 1.00 0.00 C ATOM 48 O HIS A 4 -5.923 -1.415 -6.692 1.00 0.00 O ATOM 49 CB HIS A 4 -8.239 -3.002 -5.477 1.00 0.00 C ATOM 50 CG HIS A 4 -7.857 -4.497 -5.506 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.710 -5.157 -5.077 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.623 -5.408 -5.906 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.871 -6.490 -5.258 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -8.092 -6.553 -5.778 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.677 -0.675 -4.755 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.881 -2.648 -3.842 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.188 -2.876 -4.956 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.384 -2.641 -6.495 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.611 -5.238 -6.309 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.184 -7.294 -5.037 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.551 -7.424 -6.044 1.00 0.00 H new ATOM 62 N TYR A 5 -4.833 -2.669 -5.214 1.00 0.00 N ATOM 63 CA TYR A 5 -3.521 -2.614 -5.954 1.00 0.00 C ATOM 64 C TYR A 5 -2.907 -1.222 -5.815 1.00 0.00 C ATOM 65 O TYR A 5 -2.064 -0.829 -6.596 1.00 0.00 O ATOM 66 CB TYR A 5 -3.692 -2.961 -7.443 1.00 0.00 C ATOM 67 CG TYR A 5 -4.435 -4.281 -7.582 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.786 -5.464 -7.325 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.757 -4.312 -7.967 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.444 -6.670 -7.449 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.421 -5.516 -8.094 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.768 -6.705 -7.837 1.00 0.00 C ATOM 73 OH TYR A 5 -6.429 -7.909 -7.965 1.00 0.00 O ATOM 0 H TYR A 5 -4.810 -3.215 -4.353 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.857 -3.357 -5.512 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.242 -2.168 -7.950 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.716 -3.030 -7.924 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.749 -5.450 -7.023 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.278 -3.388 -8.171 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.920 -7.592 -7.241 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.458 -5.528 -8.396 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.253 -7.888 -7.436 1.00 0.00 H new ATOM 83 N GLY A 6 -3.346 -0.506 -4.812 1.00 0.00 N ATOM 84 CA GLY A 6 -2.801 0.851 -4.585 1.00 0.00 C ATOM 85 C GLY A 6 -1.615 0.801 -3.608 1.00 0.00 C ATOM 86 O GLY A 6 -1.514 -0.101 -2.800 1.00 0.00 O ATOM 0 H GLY A 6 -4.057 -0.808 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.480 1.283 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.581 1.500 -4.186 1.00 0.00 H new ATOM 90 N GLN A 7 -0.751 1.771 -3.701 1.00 0.00 N ATOM 91 CA GLN A 7 0.432 1.790 -2.794 1.00 0.00 C ATOM 92 C GLN A 7 0.064 2.351 -1.420 1.00 0.00 C ATOM 93 O GLN A 7 -0.328 3.498 -1.306 1.00 0.00 O ATOM 94 CB GLN A 7 1.504 2.679 -3.411 1.00 0.00 C ATOM 95 CG GLN A 7 2.792 2.534 -2.605 1.00 0.00 C ATOM 96 CD GLN A 7 3.950 3.125 -3.396 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.770 3.742 -4.427 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.154 2.956 -2.947 1.00 0.00 N ATOM 0 H GLN A 7 -0.810 2.547 -4.360 1.00 0.00 H new ATOM 0 HA GLN A 7 0.792 0.769 -2.669 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.676 2.397 -4.450 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.176 3.718 -3.413 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.694 3.044 -1.646 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.983 1.483 -2.389 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.308 2.438 -2.082 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.948 3.341 -3.459 1.00 0.00 H new ATOM 107 N CYS A 8 0.193 1.530 -0.405 1.00 0.00 N ATOM 108 CA CYS A 8 -0.116 1.995 0.959 1.00 0.00 C ATOM 109 C CYS A 8 1.169 2.159 1.755 1.00 0.00 C ATOM 110 O CYS A 8 1.180 2.785 2.792 1.00 0.00 O ATOM 111 CB CYS A 8 -0.969 0.953 1.647 1.00 0.00 C ATOM 112 SG CYS A 8 -0.586 -0.785 1.323 1.00 0.00 S ATOM 0 H CYS A 8 0.500 0.560 -0.475 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.639 2.950 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.900 1.118 2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.007 1.127 1.364 1.00 0.00 H new ATOM 117 N GLY A 9 2.231 1.587 1.268 1.00 0.00 N ATOM 118 CA GLY A 9 3.504 1.721 2.023 1.00 0.00 C ATOM 119 C GLY A 9 4.711 1.710 1.098 1.00 0.00 C ATOM 120 O GLY A 9 4.584 1.622 -0.108 1.00 0.00 O ATOM 0 H GLY A 9 2.275 1.047 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.492 2.649 2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.589 0.905 2.741 1.00 0.00 H new ATOM 124 N GLY A 10 5.858 1.795 1.698 1.00 0.00 N ATOM 125 CA GLY A 10 7.105 1.819 0.918 1.00 0.00 C ATOM 126 C GLY A 10 7.973 2.978 1.397 1.00 0.00 C ATOM 127 O GLY A 10 7.471 3.951 1.920 1.00 0.00 O ATOM 0 H GLY A 10 5.980 1.849 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.639 0.876 1.035 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.882 1.930 -0.143 1.00 0.00 H new ATOM 131 N ILE A 11 9.243 2.861 1.225 1.00 0.00 N ATOM 132 CA ILE A 11 10.113 3.964 1.682 1.00 0.00 C ATOM 133 C ILE A 11 9.970 5.160 0.753 1.00 0.00 C ATOM 134 O ILE A 11 9.927 5.027 -0.453 1.00 0.00 O ATOM 135 CB ILE A 11 11.553 3.475 1.723 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.591 2.242 2.618 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.469 4.558 2.326 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.035 1.842 2.843 1.00 0.00 C ATOM 0 H ILE A 11 9.716 2.066 0.796 1.00 0.00 H new ATOM 0 HA ILE A 11 9.818 4.280 2.683 1.00 0.00 H new ATOM 0 HB ILE A 11 11.900 3.247 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.106 2.453 3.571 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.041 1.423 2.155 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.496 4.194 2.349 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.417 5.460 1.716 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.142 4.787 3.340 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.073 0.960 3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.503 1.616 1.885 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.569 2.662 3.323 1.00 0.00 H new ATOM 150 N GLY A 12 9.905 6.301 1.353 1.00 0.00 N ATOM 151 CA GLY A 12 9.745 7.543 0.563 1.00 0.00 C ATOM 152 C GLY A 12 8.264 7.786 0.233 1.00 0.00 C ATOM 153 O GLY A 12 7.864 8.894 -0.064 1.00 0.00 O ATOM 0 H GLY A 12 9.956 6.432 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.142 8.390 1.122 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.322 7.471 -0.359 1.00 0.00 H new ATOM 157 N TYR A 13 7.485 6.740 0.299 1.00 0.00 N ATOM 158 CA TYR A 13 6.027 6.888 -0.005 1.00 0.00 C ATOM 159 C TYR A 13 5.350 7.703 1.105 1.00 0.00 C ATOM 160 O TYR A 13 5.045 7.187 2.161 1.00 0.00 O ATOM 161 CB TYR A 13 5.394 5.492 -0.094 1.00 0.00 C ATOM 162 CG TYR A 13 3.870 5.609 -0.119 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.203 5.835 -1.307 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.143 5.485 1.044 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.826 5.937 -1.326 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.773 5.588 1.026 1.00 0.00 C ATOM 167 CZ TYR A 13 1.099 5.815 -0.159 1.00 0.00 C ATOM 168 OH TYR A 13 -0.277 5.916 -0.177 1.00 0.00 O ATOM 0 H TYR A 13 7.788 5.798 0.547 1.00 0.00 H new ATOM 0 HA TYR A 13 5.895 7.409 -0.953 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.743 4.982 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.707 4.887 0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.761 5.933 -2.226 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.654 5.305 1.978 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.314 6.113 -2.261 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.217 5.491 1.947 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.656 5.342 0.521 1.00 0.00 H new ATOM 178 N SER A 14 5.132 8.964 0.838 1.00 0.00 N ATOM 179 CA SER A 14 4.501 9.839 1.871 1.00 0.00 C ATOM 180 C SER A 14 2.976 9.878 1.722 1.00 0.00 C ATOM 181 O SER A 14 2.324 10.743 2.273 1.00 0.00 O ATOM 182 CB SER A 14 5.055 11.257 1.704 1.00 0.00 C ATOM 183 OG SER A 14 4.419 11.741 0.531 1.00 0.00 O ATOM 0 H SER A 14 5.361 9.424 -0.043 1.00 0.00 H new ATOM 0 HA SER A 14 4.733 9.437 2.858 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.824 11.880 2.568 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.140 11.251 1.596 1.00 0.00 H new ATOM 0 HG SER A 14 4.720 12.656 0.350 1.00 0.00 H new ATOM 189 N GLY A 15 2.436 8.946 0.987 1.00 0.00 N ATOM 190 CA GLY A 15 0.960 8.926 0.809 1.00 0.00 C ATOM 191 C GLY A 15 0.281 8.173 1.969 1.00 0.00 C ATOM 192 O GLY A 15 0.943 7.653 2.848 1.00 0.00 O ATOM 0 H GLY A 15 2.947 8.205 0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.581 9.947 0.760 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.709 8.447 -0.138 1.00 0.00 H new ATOM 196 N PRO A 16 -1.038 8.135 1.946 1.00 0.00 N ATOM 197 CA PRO A 16 -1.802 7.446 2.984 1.00 0.00 C ATOM 198 C PRO A 16 -1.454 5.969 2.999 1.00 0.00 C ATOM 199 O PRO A 16 -1.081 5.417 1.987 1.00 0.00 O ATOM 200 CB PRO A 16 -3.271 7.633 2.605 1.00 0.00 C ATOM 201 CG PRO A 16 -3.303 8.416 1.269 1.00 0.00 C ATOM 202 CD PRO A 16 -1.847 8.755 0.891 1.00 0.00 C ATOM 0 HA PRO A 16 -1.584 7.843 3.975 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.766 6.668 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.803 8.179 3.384 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.772 7.819 0.487 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.893 9.326 1.373 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.590 8.358 -0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.688 9.833 0.851 1.00 0.00 H new ATOM 210 N THR A 17 -1.622 5.355 4.133 1.00 0.00 N ATOM 211 CA THR A 17 -1.257 3.908 4.248 1.00 0.00 C ATOM 212 C THR A 17 -2.451 3.038 4.629 1.00 0.00 C ATOM 213 O THR A 17 -2.278 1.934 5.107 1.00 0.00 O ATOM 214 CB THR A 17 -0.159 3.764 5.311 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.834 3.905 6.556 1.00 0.00 O ATOM 216 CG2 THR A 17 0.836 4.924 5.255 1.00 0.00 C ATOM 0 H THR A 17 -1.992 5.782 4.982 1.00 0.00 H new ATOM 0 HA THR A 17 -0.907 3.567 3.274 1.00 0.00 H new ATOM 0 HB THR A 17 0.374 2.824 5.167 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.189 3.822 7.289 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.598 4.787 6.022 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.310 4.950 4.274 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.310 5.863 5.429 1.00 0.00 H new ATOM 224 N VAL A 18 -3.632 3.542 4.409 1.00 0.00 N ATOM 225 CA VAL A 18 -4.846 2.733 4.731 1.00 0.00 C ATOM 226 C VAL A 18 -5.472 2.215 3.429 1.00 0.00 C ATOM 227 O VAL A 18 -5.983 2.977 2.632 1.00 0.00 O ATOM 228 CB VAL A 18 -5.853 3.606 5.487 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.006 2.732 5.999 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.148 4.252 6.684 1.00 0.00 C ATOM 0 H VAL A 18 -3.812 4.469 4.024 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.569 1.884 5.357 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.245 4.375 4.821 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.722 3.353 6.537 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.503 2.254 5.155 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.613 1.968 6.670 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.856 4.876 7.230 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.766 3.474 7.345 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.320 4.866 6.330 1.00 0.00 H new ATOM 240 N CYS A 19 -5.410 0.925 3.241 1.00 0.00 N ATOM 241 CA CYS A 19 -5.986 0.328 1.998 1.00 0.00 C ATOM 242 C CYS A 19 -7.496 0.543 1.945 1.00 0.00 C ATOM 243 O CYS A 19 -8.085 1.059 2.875 1.00 0.00 O ATOM 244 CB CYS A 19 -5.709 -1.163 1.994 1.00 0.00 C ATOM 245 SG CYS A 19 -3.995 -1.712 1.788 1.00 0.00 S ATOM 0 H CYS A 19 -4.988 0.260 3.889 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.528 0.810 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.080 -1.574 2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.301 -1.610 1.195 1.00 0.00 H new ATOM 250 N ALA A 20 -8.091 0.144 0.853 1.00 0.00 N ATOM 251 CA ALA A 20 -9.564 0.292 0.733 1.00 0.00 C ATOM 252 C ALA A 20 -10.249 -0.783 1.590 1.00 0.00 C ATOM 253 O ALA A 20 -9.591 -1.646 2.136 1.00 0.00 O ATOM 254 CB ALA A 20 -9.971 0.128 -0.738 1.00 0.00 C ATOM 0 H ALA A 20 -7.624 -0.274 0.048 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.870 1.279 1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.052 0.236 -0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.477 0.891 -1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.674 -0.860 -1.090 1.00 0.00 H new ATOM 260 N SER A 21 -11.546 -0.714 1.696 1.00 0.00 N ATOM 261 CA SER A 21 -12.259 -1.729 2.530 1.00 0.00 C ATOM 262 C SER A 21 -12.149 -3.123 1.907 1.00 0.00 C ATOM 263 O SER A 21 -12.170 -3.274 0.703 1.00 0.00 O ATOM 264 CB SER A 21 -13.731 -1.339 2.638 1.00 0.00 C ATOM 265 OG SER A 21 -13.716 -0.134 3.392 1.00 0.00 O ATOM 0 H SER A 21 -12.138 -0.013 1.251 1.00 0.00 H new ATOM 0 HA SER A 21 -11.800 -1.755 3.518 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.177 -1.188 1.655 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.313 -2.114 3.137 1.00 0.00 H new ATOM 0 HG SER A 21 -14.633 0.191 3.508 1.00 0.00 H new ATOM 271 N GLY A 22 -12.034 -4.117 2.751 1.00 0.00 N ATOM 272 CA GLY A 22 -11.929 -5.504 2.240 1.00 0.00 C ATOM 273 C GLY A 22 -10.497 -5.818 1.797 1.00 0.00 C ATOM 274 O GLY A 22 -10.136 -6.966 1.624 1.00 0.00 O ATOM 0 H GLY A 22 -12.009 -4.022 3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.236 -6.206 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.611 -5.639 1.401 1.00 0.00 H new ATOM 278 N THR A 23 -9.716 -4.786 1.630 1.00 0.00 N ATOM 279 CA THR A 23 -8.303 -4.987 1.196 1.00 0.00 C ATOM 280 C THR A 23 -7.349 -4.746 2.358 1.00 0.00 C ATOM 281 O THR A 23 -7.711 -4.145 3.350 1.00 0.00 O ATOM 282 CB THR A 23 -7.979 -3.995 0.070 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.884 -2.914 0.269 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.329 -4.565 -1.301 1.00 0.00 C ATOM 0 H THR A 23 -9.993 -3.815 1.775 1.00 0.00 H new ATOM 0 HA THR A 23 -8.183 -6.012 0.846 1.00 0.00 H new ATOM 0 HB THR A 23 -6.920 -3.739 0.095 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.654 -2.443 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.085 -3.834 -2.072 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.758 -5.477 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.394 -4.792 -1.340 1.00 0.00 H new ATOM 292 N THR A 24 -6.149 -5.228 2.206 1.00 0.00 N ATOM 293 CA THR A 24 -5.133 -5.047 3.285 1.00 0.00 C ATOM 294 C THR A 24 -3.801 -4.603 2.676 1.00 0.00 C ATOM 295 O THR A 24 -3.612 -4.678 1.480 1.00 0.00 O ATOM 296 CB THR A 24 -4.944 -6.371 4.027 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.404 -7.369 3.120 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.867 -6.468 5.238 1.00 0.00 C ATOM 0 H THR A 24 -5.825 -5.739 1.385 1.00 0.00 H new ATOM 0 HA THR A 24 -5.477 -4.283 3.982 1.00 0.00 H new ATOM 0 HB THR A 24 -3.908 -6.471 4.350 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.310 -8.253 3.532 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.707 -7.421 5.742 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.650 -5.652 5.927 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.905 -6.401 4.911 1.00 0.00 H new ATOM 306 N CYS A 25 -2.907 -4.153 3.513 1.00 0.00 N ATOM 307 CA CYS A 25 -1.592 -3.684 2.991 1.00 0.00 C ATOM 308 C CYS A 25 -0.524 -4.767 3.127 1.00 0.00 C ATOM 309 O CYS A 25 -0.314 -5.306 4.196 1.00 0.00 O ATOM 310 CB CYS A 25 -1.156 -2.451 3.781 1.00 0.00 C ATOM 311 SG CYS A 25 0.172 -1.447 3.075 1.00 0.00 S ATOM 0 H CYS A 25 -3.027 -4.090 4.524 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.705 -3.444 1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.028 -1.811 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.842 -2.778 4.772 1.00 0.00 H new ATOM 316 N GLN A 26 0.127 -5.058 2.029 1.00 0.00 N ATOM 317 CA GLN A 26 1.205 -6.092 2.047 1.00 0.00 C ATOM 318 C GLN A 26 2.495 -5.507 1.455 1.00 0.00 C ATOM 319 O GLN A 26 2.538 -5.122 0.294 1.00 0.00 O ATOM 320 CB GLN A 26 0.762 -7.294 1.203 1.00 0.00 C ATOM 321 CG GLN A 26 -0.550 -7.850 1.766 1.00 0.00 C ATOM 322 CD GLN A 26 -1.136 -8.860 0.773 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.419 -9.539 0.065 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.432 -8.989 0.690 1.00 0.00 N ATOM 0 H GLN A 26 -0.042 -4.624 1.121 1.00 0.00 H new ATOM 0 HA GLN A 26 1.389 -6.406 3.074 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.627 -6.994 0.164 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.532 -8.065 1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.372 -8.329 2.729 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.258 -7.039 1.939 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.040 -8.422 1.281 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.837 -9.657 0.034 1.00 0.00 H new ATOM 333 N VAL A 27 3.521 -5.439 2.268 1.00 0.00 N ATOM 334 CA VAL A 27 4.810 -4.882 1.765 1.00 0.00 C ATOM 335 C VAL A 27 5.247 -5.622 0.514 1.00 0.00 C ATOM 336 O VAL A 27 5.162 -6.833 0.448 1.00 0.00 O ATOM 337 CB VAL A 27 5.887 -5.040 2.836 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.226 -4.573 2.260 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.530 -4.176 4.045 1.00 0.00 C ATOM 0 H VAL A 27 3.521 -5.740 3.242 1.00 0.00 H new ATOM 0 HA VAL A 27 4.669 -3.827 1.531 1.00 0.00 H new ATOM 0 HB VAL A 27 5.956 -6.084 3.143 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.004 -4.681 3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.479 -5.179 1.390 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.150 -3.527 1.964 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.297 -4.287 4.811 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.470 -3.131 3.740 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.568 -4.493 4.447 1.00 0.00 H new ATOM 349 N LEU A 28 5.705 -4.883 -0.458 1.00 0.00 N ATOM 350 CA LEU A 28 6.157 -5.537 -1.709 1.00 0.00 C ATOM 351 C LEU A 28 7.687 -5.686 -1.600 1.00 0.00 C ATOM 352 O LEU A 28 8.233 -6.761 -1.753 1.00 0.00 O ATOM 353 CB LEU A 28 5.788 -4.622 -2.909 1.00 0.00 C ATOM 354 CG LEU A 28 5.559 -5.436 -4.221 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.459 -6.636 -4.324 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.119 -5.888 -4.267 1.00 0.00 C ATOM 0 H LEU A 28 5.784 -3.866 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 28 5.688 -6.510 -1.857 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.886 -4.059 -2.671 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.585 -3.895 -3.068 1.00 0.00 H new ATOM 0 HG LEU A 28 5.795 -4.783 -5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.256 -7.164 -5.256 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.500 -6.313 -4.310 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.275 -7.303 -3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.946 -6.458 -5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.907 -6.515 -3.401 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.464 -5.017 -4.253 1.00 0.00 H new ATOM 368 N ASN A 29 8.332 -4.578 -1.330 1.00 0.00 N ATOM 369 CA ASN A 29 9.822 -4.571 -1.159 1.00 0.00 C ATOM 370 C ASN A 29 10.184 -3.378 -0.228 1.00 0.00 C ATOM 371 O ASN A 29 9.307 -2.630 0.158 1.00 0.00 O ATOM 372 CB ASN A 29 10.496 -4.420 -2.535 1.00 0.00 C ATOM 373 CG ASN A 29 9.611 -5.037 -3.615 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.681 -4.314 -4.170 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.763 -6.191 -3.968 1.00 0.00 N flip ATOM 0 H ASN A 29 7.886 -3.667 -1.219 1.00 0.00 H new ATOM 0 HA ASN A 29 10.172 -5.503 -0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.669 -3.366 -2.752 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.471 -4.908 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.489 -6.764 -3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.164 -6.585 -4.694 1.00 0.00 H new ATOM 382 N PRO A 30 11.460 -3.204 0.119 1.00 0.00 N ATOM 383 CA PRO A 30 11.847 -2.105 1.015 1.00 0.00 C ATOM 384 C PRO A 30 11.694 -0.748 0.323 1.00 0.00 C ATOM 385 O PRO A 30 12.357 0.208 0.673 1.00 0.00 O ATOM 386 CB PRO A 30 13.330 -2.358 1.338 1.00 0.00 C ATOM 387 CG PRO A 30 13.724 -3.696 0.650 1.00 0.00 C ATOM 388 CD PRO A 30 12.578 -4.060 -0.310 1.00 0.00 C ATOM 0 HA PRO A 30 11.219 -2.078 1.906 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.949 -1.539 0.972 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.485 -2.418 2.415 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.663 -3.589 0.107 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.872 -4.482 1.391 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.851 -3.867 -1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.320 -5.117 -0.239 1.00 0.00 H new ATOM 396 N TYR A 31 10.843 -0.700 -0.662 1.00 0.00 N ATOM 397 CA TYR A 31 10.617 0.575 -1.371 1.00 0.00 C ATOM 398 C TYR A 31 9.188 0.639 -1.935 1.00 0.00 C ATOM 399 O TYR A 31 8.814 1.616 -2.551 1.00 0.00 O ATOM 400 CB TYR A 31 11.594 0.637 -2.536 1.00 0.00 C ATOM 401 CG TYR A 31 13.003 0.290 -2.047 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.757 1.215 -1.352 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.539 -0.956 -2.298 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.026 0.896 -0.914 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.807 -1.275 -1.864 1.00 0.00 C ATOM 406 CZ TYR A 31 15.562 -0.352 -1.167 1.00 0.00 C ATOM 407 OH TYR A 31 16.832 -0.672 -0.734 1.00 0.00 O ATOM 0 H TYR A 31 10.297 -1.492 -1.002 1.00 0.00 H new ATOM 0 HA TYR A 31 10.760 1.405 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.288 -0.059 -3.317 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.587 1.634 -2.977 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.351 2.195 -1.150 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.959 -1.688 -2.840 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.605 1.627 -0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.214 -2.254 -2.070 1.00 0.00 H new ATOM 0 HH TYR A 31 17.046 -1.591 -0.999 1.00 0.00 H new ATOM 417 N TYR A 32 8.412 -0.401 -1.711 1.00 0.00 N ATOM 418 CA TYR A 32 7.030 -0.399 -2.269 1.00 0.00 C ATOM 419 C TYR A 32 6.124 -1.397 -1.529 1.00 0.00 C ATOM 420 O TYR A 32 6.535 -2.493 -1.210 1.00 0.00 O ATOM 421 CB TYR A 32 7.133 -0.814 -3.747 1.00 0.00 C ATOM 422 CG TYR A 32 5.746 -1.100 -4.344 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.689 -0.226 -4.163 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.540 -2.243 -5.082 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.453 -0.499 -4.711 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.304 -2.513 -5.632 1.00 0.00 C ATOM 427 CZ TYR A 32 3.252 -1.644 -5.451 1.00 0.00 C ATOM 428 OH TYR A 32 2.018 -1.910 -6.006 1.00 0.00 O ATOM 0 H TYR A 32 8.674 -1.230 -1.178 1.00 0.00 H new ATOM 0 HA TYR A 32 6.593 0.593 -2.156 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.620 -0.022 -4.316 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.759 -1.702 -3.835 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.833 0.677 -3.588 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.355 -2.936 -5.232 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.636 0.190 -4.559 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.161 -3.414 -6.210 1.00 0.00 H new ATOM 0 HH TYR A 32 2.127 -2.131 -6.954 1.00 0.00 H new ATOM 438 N SER A 33 4.911 -0.978 -1.266 1.00 0.00 N ATOM 439 CA SER A 33 3.941 -1.885 -0.583 1.00 0.00 C ATOM 440 C SER A 33 2.597 -1.790 -1.275 1.00 0.00 C ATOM 441 O SER A 33 1.969 -0.732 -1.278 1.00 0.00 O ATOM 442 CB SER A 33 3.757 -1.466 0.842 1.00 0.00 C ATOM 443 OG SER A 33 5.071 -1.453 1.381 1.00 0.00 O ATOM 0 H SER A 33 4.553 -0.051 -1.494 1.00 0.00 H new ATOM 0 HA SER A 33 4.328 -2.903 -0.624 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.290 -0.483 0.910 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.114 -2.162 1.381 1.00 0.00 H new ATOM 0 HG SER A 33 5.036 -1.184 2.323 1.00 0.00 H new ATOM 449 N GLN A 34 2.167 -2.907 -1.798 1.00 0.00 N ATOM 450 CA GLN A 34 0.883 -2.935 -2.567 1.00 0.00 C ATOM 451 C GLN A 34 -0.330 -3.382 -1.712 1.00 0.00 C ATOM 452 O GLN A 34 -0.210 -4.203 -0.825 1.00 0.00 O ATOM 453 CB GLN A 34 1.110 -3.931 -3.713 1.00 0.00 C ATOM 454 CG GLN A 34 -0.156 -4.116 -4.547 1.00 0.00 C ATOM 455 CD GLN A 34 0.150 -3.825 -6.008 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.482 -2.853 -6.597 1.00 0.00 O flip ATOM 457 NE2 GLN A 34 0.965 -4.480 -6.627 1.00 0.00 N flip ATOM 0 H GLN A 34 2.648 -3.804 -1.727 1.00 0.00 H new ATOM 0 HA GLN A 34 0.639 -1.931 -2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.920 -3.576 -4.351 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.423 -4.892 -3.305 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.530 -5.134 -4.439 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.940 -3.449 -4.189 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.462 -5.243 -6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.152 -4.267 -7.607 1.00 0.00 H new ATOM 466 N CYS A 35 -1.484 -2.806 -2.022 1.00 0.00 N ATOM 467 CA CYS A 35 -2.748 -3.167 -1.298 1.00 0.00 C ATOM 468 C CYS A 35 -3.512 -4.234 -2.089 1.00 0.00 C ATOM 469 O CYS A 35 -3.936 -3.980 -3.192 1.00 0.00 O ATOM 470 CB CYS A 35 -3.648 -1.927 -1.213 1.00 0.00 C ATOM 471 SG CYS A 35 -3.361 -0.756 0.127 1.00 0.00 S ATOM 0 H CYS A 35 -1.596 -2.100 -2.749 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.492 -3.538 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.557 -1.385 -2.154 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.680 -2.269 -1.141 1.00 0.00 H new ATOM 476 N LEU A 36 -3.671 -5.403 -1.514 1.00 0.00 N ATOM 477 CA LEU A 36 -4.411 -6.491 -2.242 1.00 0.00 C ATOM 478 C LEU A 36 -5.674 -6.869 -1.474 1.00 0.00 C ATOM 479 O LEU A 36 -6.407 -7.690 -2.004 1.00 0.00 O ATOM 480 CB LEU A 36 -3.529 -7.733 -2.371 1.00 0.00 C ATOM 481 CG LEU A 36 -2.270 -7.458 -3.240 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.625 -6.693 -4.539 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.210 -6.682 -2.430 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.841 -6.314 -0.400 1.00 0.00 O ATOM 0 H LEU A 36 -3.327 -5.652 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.676 -6.122 -3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.221 -8.065 -1.379 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.106 -8.545 -2.814 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.855 -8.424 -3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.718 -6.520 -5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.326 -7.284 -5.129 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.081 -5.736 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.336 -6.499 -3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.628 -5.730 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.917 -7.268 -1.559 1.00 0.00 H new TER 496 LEU A 36