USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 226 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 180:sc= -0.165 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.602 K(o=-0.77,f=-1.5!) USER MOD Set 2.1: A 24 THR OG1 : rot -22:sc= 1.16 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.173 K(o=1.3,f=-0.73) USER MOD Single : A 2 GLN : amide:sc= -2.61! C(o=-2.6!,f=-6.7!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.588 F(o=-1.6,f=-0.59) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.026 K(o=0.026,f=-0.63) USER MOD Single : A 13 TYR OH : rot 87:sc= -0.681 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00537 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 23 THR OG1 : rot -30:sc= 0.285 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -4.619 -5.209 4.043 1.00 0.00 N ATOM 18 CA GLN A 2 -4.461 -3.773 4.170 1.00 0.00 C ATOM 19 C GLN A 2 -5.558 -3.048 3.349 1.00 0.00 C ATOM 20 O GLN A 2 -5.831 -3.406 2.198 1.00 0.00 O ATOM 21 CB GLN A 2 -3.026 -3.386 3.754 1.00 0.00 C ATOM 22 CG GLN A 2 -2.445 -2.176 4.502 1.00 0.00 C ATOM 23 CD GLN A 2 -3.063 -0.865 4.113 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.214 0.041 4.934 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.335 -0.706 2.858 1.00 0.00 N ATOM 0 HA GLN A 2 -4.593 -3.456 5.204 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.372 -4.243 3.914 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.017 -3.174 2.685 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.579 -2.325 5.573 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.372 -2.129 4.318 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.198 -1.477 2.205 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.686 0.191 2.522 1.00 0.00 H new ATOM 34 N SER A 3 -6.167 -2.056 3.958 1.00 0.00 N ATOM 35 CA SER A 3 -7.321 -1.351 3.406 1.00 0.00 C ATOM 36 C SER A 3 -6.970 -0.295 2.320 1.00 0.00 C ATOM 37 O SER A 3 -5.805 0.053 2.085 1.00 0.00 O ATOM 38 CB SER A 3 -8.077 -0.699 4.554 1.00 0.00 C ATOM 39 OG SER A 3 -8.386 -1.663 5.552 1.00 0.00 O ATOM 0 H SER A 3 -5.875 -1.703 4.869 1.00 0.00 H new ATOM 0 HA SER A 3 -7.935 -2.091 2.892 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.476 0.102 4.986 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.995 -0.244 4.182 1.00 0.00 H new ATOM 0 HG SER A 3 -8.871 -1.230 6.286 1.00 0.00 H new ATOM 45 N HIS A 4 -8.005 0.225 1.691 1.00 0.00 N ATOM 46 CA HIS A 4 -7.892 1.197 0.623 1.00 0.00 C ATOM 47 C HIS A 4 -7.300 2.497 1.171 1.00 0.00 C ATOM 48 O HIS A 4 -7.706 2.962 2.229 1.00 0.00 O ATOM 49 CB HIS A 4 -9.291 1.450 0.033 1.00 0.00 C ATOM 50 CG HIS A 4 -9.322 2.117 -1.313 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.367 2.261 -2.250 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -10.467 2.616 -1.870 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -8.945 2.819 -3.348 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -10.219 3.026 -3.088 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.969 -0.022 1.913 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.233 0.820 -0.159 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.810 0.495 -0.044 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -9.855 2.064 0.735 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -7.386 1.999 -2.154 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -11.428 2.664 -1.380 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.444 3.053 -4.276 1.00 0.00 H new ATOM 63 N TYR A 5 -6.312 3.031 0.454 1.00 0.00 N ATOM 64 CA TYR A 5 -5.609 4.286 0.785 1.00 0.00 C ATOM 65 C TYR A 5 -4.587 4.140 1.910 1.00 0.00 C ATOM 66 O TYR A 5 -3.987 5.127 2.349 1.00 0.00 O ATOM 67 CB TYR A 5 -6.557 5.484 1.018 1.00 0.00 C ATOM 68 CG TYR A 5 -7.332 5.889 -0.218 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.681 6.425 -1.319 1.00 0.00 C ATOM 70 CD2 TYR A 5 -8.708 5.740 -0.281 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.376 6.797 -2.449 1.00 0.00 C ATOM 72 CE2 TYR A 5 -9.412 6.111 -1.409 1.00 0.00 C ATOM 73 CZ TYR A 5 -8.739 6.638 -2.491 1.00 0.00 C ATOM 74 OH TYR A 5 -9.439 7.010 -3.628 1.00 0.00 O ATOM 0 H TYR A 5 -5.963 2.595 -0.400 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.039 4.517 -0.115 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.260 5.232 1.812 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.974 6.336 1.367 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.609 6.553 -1.290 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.238 5.327 0.565 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.851 7.211 -3.297 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.485 5.989 -1.444 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.394 6.832 -3.497 1.00 0.00 H new ATOM 84 N GLY A 6 -4.346 2.932 2.335 1.00 0.00 N ATOM 85 CA GLY A 6 -3.312 2.705 3.315 1.00 0.00 C ATOM 86 C GLY A 6 -2.027 2.298 2.634 1.00 0.00 C ATOM 87 O GLY A 6 -2.033 2.031 1.414 1.00 0.00 O ATOM 0 H GLY A 6 -4.842 2.096 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.151 3.610 3.900 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.625 1.927 4.011 1.00 0.00 H new ATOM 91 N GLN A 7 -0.945 2.232 3.380 1.00 0.00 N ATOM 92 CA GLN A 7 0.335 1.847 2.828 1.00 0.00 C ATOM 93 C GLN A 7 0.446 0.332 2.824 1.00 0.00 C ATOM 94 O GLN A 7 0.353 -0.303 3.864 1.00 0.00 O ATOM 95 CB GLN A 7 1.494 2.499 3.610 1.00 0.00 C ATOM 96 CG GLN A 7 2.904 2.116 3.129 1.00 0.00 C ATOM 97 CD GLN A 7 3.995 2.864 3.881 1.00 0.00 C ATOM 98 OE1 GLN A 7 3.819 3.240 5.036 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.133 3.073 3.256 1.00 0.00 N ATOM 0 H GLN A 7 -0.928 2.442 4.378 1.00 0.00 H new ATOM 0 HA GLN A 7 0.405 2.205 1.801 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.388 3.582 3.549 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.400 2.228 4.662 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.049 1.043 3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.991 2.326 2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.254 2.751 2.296 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.894 3.558 3.731 1.00 0.00 H new ATOM 108 N CYS A 8 0.618 -0.223 1.649 1.00 0.00 N ATOM 109 CA CYS A 8 0.692 -1.664 1.465 1.00 0.00 C ATOM 110 C CYS A 8 2.066 -2.213 1.784 1.00 0.00 C ATOM 111 O CYS A 8 2.205 -3.155 2.542 1.00 0.00 O ATOM 112 CB CYS A 8 0.293 -2.018 0.039 1.00 0.00 C ATOM 113 SG CYS A 8 1.023 -0.908 -1.223 1.00 0.00 S ATOM 0 H CYS A 8 0.712 0.310 0.784 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.003 -2.126 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.598 -3.043 -0.171 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.793 -1.985 -0.044 1.00 0.00 H new ATOM 118 N GLY A 9 3.079 -1.629 1.219 1.00 0.00 N ATOM 119 CA GLY A 9 4.388 -2.128 1.454 1.00 0.00 C ATOM 120 C GLY A 9 5.408 -1.389 0.676 1.00 0.00 C ATOM 121 O GLY A 9 5.716 -1.745 -0.451 1.00 0.00 O ATOM 0 H GLY A 9 3.021 -0.819 0.602 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.619 -2.055 2.517 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.426 -3.185 1.191 1.00 0.00 H new ATOM 125 N GLY A 10 5.881 -0.329 1.250 1.00 0.00 N ATOM 126 CA GLY A 10 6.948 0.419 0.664 1.00 0.00 C ATOM 127 C GLY A 10 8.173 0.233 1.500 1.00 0.00 C ATOM 128 O GLY A 10 8.132 -0.536 2.482 1.00 0.00 O ATOM 0 H GLY A 10 5.540 0.042 2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.131 0.082 -0.356 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.684 1.475 0.608 1.00 0.00 H new ATOM 132 N ILE A 11 9.240 0.903 1.163 1.00 0.00 N ATOM 133 CA ILE A 11 10.464 0.813 1.936 1.00 0.00 C ATOM 134 C ILE A 11 10.220 1.388 3.341 1.00 0.00 C ATOM 135 O ILE A 11 9.696 2.497 3.488 1.00 0.00 O ATOM 136 CB ILE A 11 11.635 1.574 1.252 1.00 0.00 C ATOM 137 CG1 ILE A 11 11.836 1.074 -0.187 1.00 0.00 C ATOM 138 CG2 ILE A 11 12.928 1.392 2.057 1.00 0.00 C ATOM 139 CD1 ILE A 11 12.884 1.847 -0.968 1.00 0.00 C ATOM 0 H ILE A 11 9.294 1.523 0.355 1.00 0.00 H new ATOM 0 HA ILE A 11 10.747 -0.237 2.003 1.00 0.00 H new ATOM 0 HB ILE A 11 11.384 2.634 1.220 1.00 0.00 H new ATOM 0 HG12 ILE A 11 12.121 0.022 -0.159 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.886 1.133 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.740 1.930 1.568 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.788 1.785 3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 11 13.176 0.332 2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 11 12.967 1.434 -1.973 1.00 0.00 H new ATOM 0 HD12 ILE A 11 12.592 2.895 -1.030 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.846 1.768 -0.463 1.00 0.00 H new ATOM 151 N GLY A 12 10.526 0.600 4.344 1.00 0.00 N ATOM 152 CA GLY A 12 10.346 1.019 5.716 1.00 0.00 C ATOM 153 C GLY A 12 9.077 0.453 6.330 1.00 0.00 C ATOM 154 O GLY A 12 8.866 0.538 7.549 1.00 0.00 O ATOM 0 H GLY A 12 10.903 -0.341 4.236 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.206 0.701 6.306 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.314 2.108 5.760 1.00 0.00 H new ATOM 158 N TYR A 13 8.237 -0.129 5.502 1.00 0.00 N ATOM 159 CA TYR A 13 6.979 -0.684 5.954 1.00 0.00 C ATOM 160 C TYR A 13 7.058 -2.200 5.930 1.00 0.00 C ATOM 161 O TYR A 13 7.673 -2.786 5.031 1.00 0.00 O ATOM 162 CB TYR A 13 5.824 -0.200 5.045 1.00 0.00 C ATOM 163 CG TYR A 13 4.421 -0.636 5.477 1.00 0.00 C ATOM 164 CD1 TYR A 13 3.602 0.218 6.201 1.00 0.00 C ATOM 165 CD2 TYR A 13 3.920 -1.896 5.155 1.00 0.00 C ATOM 166 CE1 TYR A 13 2.336 -0.163 6.587 1.00 0.00 C ATOM 167 CE2 TYR A 13 2.655 -2.284 5.544 1.00 0.00 C ATOM 168 CZ TYR A 13 1.868 -1.413 6.256 1.00 0.00 C ATOM 169 OH TYR A 13 0.599 -1.790 6.639 1.00 0.00 O ATOM 0 H TYR A 13 8.405 -0.231 4.501 1.00 0.00 H new ATOM 0 HA TYR A 13 6.785 -0.348 6.972 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.850 0.889 5.002 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.004 -0.564 4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.964 1.200 6.467 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.534 -2.582 4.590 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.713 0.518 7.148 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.286 -3.267 5.290 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.047 -1.502 5.960 1.00 0.00 H new ATOM 179 N SER A 14 6.458 -2.821 6.896 1.00 0.00 N ATOM 180 CA SER A 14 6.357 -4.250 6.949 1.00 0.00 C ATOM 181 C SER A 14 5.014 -4.566 7.573 1.00 0.00 C ATOM 182 O SER A 14 4.571 -3.836 8.476 1.00 0.00 O ATOM 183 CB SER A 14 7.520 -4.831 7.767 1.00 0.00 C ATOM 184 OG SER A 14 7.453 -4.395 9.144 1.00 0.00 O ATOM 0 H SER A 14 6.017 -2.345 7.683 1.00 0.00 H new ATOM 0 HA SER A 14 6.422 -4.698 5.957 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.491 -5.920 7.725 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.468 -4.520 7.329 1.00 0.00 H new ATOM 0 HG SER A 14 8.202 -4.779 9.645 1.00 0.00 H new ATOM 189 N GLY A 15 4.334 -5.561 7.073 1.00 0.00 N ATOM 190 CA GLY A 15 3.044 -5.897 7.600 1.00 0.00 C ATOM 191 C GLY A 15 2.174 -6.512 6.540 1.00 0.00 C ATOM 192 O GLY A 15 2.648 -7.377 5.796 1.00 0.00 O ATOM 0 H GLY A 15 4.652 -6.151 6.304 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.157 -6.592 8.432 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.564 -5.002 7.995 1.00 0.00 H new ATOM 196 N PRO A 16 0.911 -6.092 6.426 1.00 0.00 N ATOM 197 CA PRO A 16 0.011 -6.615 5.426 1.00 0.00 C ATOM 198 C PRO A 16 0.246 -5.948 4.086 1.00 0.00 C ATOM 199 O PRO A 16 -0.223 -4.843 3.843 1.00 0.00 O ATOM 200 CB PRO A 16 -1.391 -6.273 5.952 1.00 0.00 C ATOM 201 CG PRO A 16 -1.186 -5.457 7.192 1.00 0.00 C ATOM 202 CD PRO A 16 0.261 -5.066 7.239 1.00 0.00 C ATOM 0 HA PRO A 16 0.151 -7.684 5.269 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.960 -5.715 5.209 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -1.956 -7.179 6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.822 -4.572 7.178 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.457 -6.031 8.078 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.422 -4.068 6.832 1.00 0.00 H new ATOM 0 HD3 PRO A 16 0.643 -5.059 8.260 1.00 0.00 H new ATOM 210 N THR A 17 1.006 -6.595 3.251 1.00 0.00 N ATOM 211 CA THR A 17 1.331 -6.062 1.957 1.00 0.00 C ATOM 212 C THR A 17 0.215 -6.325 0.948 1.00 0.00 C ATOM 213 O THR A 17 0.118 -5.659 -0.093 1.00 0.00 O ATOM 214 CB THR A 17 2.677 -6.626 1.469 1.00 0.00 C ATOM 215 OG1 THR A 17 2.652 -8.070 1.526 1.00 0.00 O ATOM 216 CG2 THR A 17 3.805 -6.112 2.354 1.00 0.00 C ATOM 0 H THR A 17 1.419 -7.507 3.446 1.00 0.00 H new ATOM 0 HA THR A 17 1.429 -4.980 2.049 1.00 0.00 H new ATOM 0 HB THR A 17 2.843 -6.303 0.441 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.510 -8.425 1.213 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.755 -6.515 2.003 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.834 -5.023 2.310 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.634 -6.429 3.383 1.00 0.00 H new ATOM 224 N VAL A 18 -0.633 -7.284 1.265 1.00 0.00 N ATOM 225 CA VAL A 18 -1.756 -7.612 0.423 1.00 0.00 C ATOM 226 C VAL A 18 -2.896 -6.642 0.708 1.00 0.00 C ATOM 227 O VAL A 18 -3.359 -6.515 1.862 1.00 0.00 O ATOM 228 CB VAL A 18 -2.238 -9.076 0.637 1.00 0.00 C ATOM 229 CG1 VAL A 18 -3.407 -9.413 -0.286 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.092 -10.059 0.417 1.00 0.00 C ATOM 0 H VAL A 18 -0.560 -7.852 2.109 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.437 -7.524 -0.616 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.582 -9.164 1.668 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.722 -10.442 -0.114 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.239 -8.740 -0.080 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.096 -9.298 -1.324 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.451 -11.077 0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.716 -9.958 -0.601 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.289 -9.846 1.123 1.00 0.00 H new ATOM 240 N CYS A 19 -3.324 -5.958 -0.317 1.00 0.00 N ATOM 241 CA CYS A 19 -4.390 -4.999 -0.218 1.00 0.00 C ATOM 242 C CYS A 19 -5.718 -5.709 -0.362 1.00 0.00 C ATOM 243 O CYS A 19 -5.762 -6.866 -0.813 1.00 0.00 O ATOM 244 CB CYS A 19 -4.252 -3.951 -1.320 1.00 0.00 C ATOM 245 SG CYS A 19 -2.654 -3.083 -1.339 1.00 0.00 S ATOM 0 H CYS A 19 -2.938 -6.052 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.340 -4.506 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.400 -4.435 -2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.049 -3.216 -1.207 1.00 0.00 H new ATOM 250 N ALA A 20 -6.785 -5.045 0.030 1.00 0.00 N ATOM 251 CA ALA A 20 -8.118 -5.595 -0.096 1.00 0.00 C ATOM 252 C ALA A 20 -8.448 -5.825 -1.564 1.00 0.00 C ATOM 253 O ALA A 20 -7.913 -5.118 -2.451 1.00 0.00 O ATOM 254 CB ALA A 20 -9.136 -4.661 0.533 1.00 0.00 C ATOM 0 H ALA A 20 -6.753 -4.113 0.443 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.156 -6.550 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.134 -5.088 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.905 -4.529 1.590 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.102 -3.694 0.031 1.00 0.00 H new ATOM 260 N SER A 21 -9.281 -6.805 -1.832 1.00 0.00 N ATOM 261 CA SER A 21 -9.682 -7.123 -3.171 1.00 0.00 C ATOM 262 C SER A 21 -10.315 -5.913 -3.844 1.00 0.00 C ATOM 263 O SER A 21 -11.252 -5.295 -3.306 1.00 0.00 O ATOM 264 CB SER A 21 -10.609 -8.340 -3.155 1.00 0.00 C ATOM 265 OG SER A 21 -11.560 -8.245 -2.097 1.00 0.00 O ATOM 0 H SER A 21 -9.698 -7.403 -1.119 1.00 0.00 H new ATOM 0 HA SER A 21 -8.806 -7.384 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.129 -8.418 -4.110 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.019 -9.249 -3.038 1.00 0.00 H new ATOM 0 HG SER A 21 -12.142 -9.033 -2.109 1.00 0.00 H new ATOM 271 N GLY A 22 -9.748 -5.527 -4.961 1.00 0.00 N ATOM 272 CA GLY A 22 -10.226 -4.375 -5.674 1.00 0.00 C ATOM 273 C GLY A 22 -9.242 -3.235 -5.599 1.00 0.00 C ATOM 274 O GLY A 22 -9.271 -2.324 -6.413 1.00 0.00 O ATOM 0 H GLY A 22 -8.953 -5.997 -5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.402 -4.638 -6.717 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.183 -4.059 -5.259 1.00 0.00 H new ATOM 278 N THR A 23 -8.360 -3.285 -4.628 1.00 0.00 N ATOM 279 CA THR A 23 -7.363 -2.255 -4.476 1.00 0.00 C ATOM 280 C THR A 23 -5.996 -2.824 -4.816 1.00 0.00 C ATOM 281 O THR A 23 -5.723 -3.997 -4.534 1.00 0.00 O ATOM 282 CB THR A 23 -7.376 -1.645 -3.045 1.00 0.00 C ATOM 283 OG1 THR A 23 -7.026 -2.624 -2.065 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.761 -1.123 -2.720 1.00 0.00 C ATOM 0 H THR A 23 -8.314 -4.029 -3.932 1.00 0.00 H new ATOM 0 HA THR A 23 -7.596 -1.443 -5.164 1.00 0.00 H new ATOM 0 HB THR A 23 -6.646 -0.836 -3.023 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.311 -3.510 -2.371 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.763 -0.697 -1.717 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.039 -0.354 -3.441 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.479 -1.942 -2.768 1.00 0.00 H new ATOM 292 N THR A 24 -5.168 -2.037 -5.435 1.00 0.00 N ATOM 293 CA THR A 24 -3.874 -2.482 -5.865 1.00 0.00 C ATOM 294 C THR A 24 -2.768 -1.719 -5.156 1.00 0.00 C ATOM 295 O THR A 24 -2.905 -0.527 -4.908 1.00 0.00 O ATOM 296 CB THR A 24 -3.740 -2.338 -7.403 1.00 0.00 C ATOM 297 OG1 THR A 24 -4.163 -1.009 -7.839 1.00 0.00 O ATOM 298 CG2 THR A 24 -4.569 -3.395 -8.117 1.00 0.00 C ATOM 0 H THR A 24 -5.371 -1.063 -5.658 1.00 0.00 H new ATOM 0 HA THR A 24 -3.772 -3.535 -5.603 1.00 0.00 H new ATOM 0 HB THR A 24 -2.690 -2.477 -7.659 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.760 -0.619 -7.167 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.460 -3.276 -9.195 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.224 -4.387 -7.825 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.618 -3.281 -7.843 1.00 0.00 H new ATOM 306 N CYS A 25 -1.705 -2.405 -4.803 1.00 0.00 N ATOM 307 CA CYS A 25 -0.576 -1.777 -4.155 1.00 0.00 C ATOM 308 C CYS A 25 0.195 -0.981 -5.190 1.00 0.00 C ATOM 309 O CYS A 25 0.855 -1.550 -6.073 1.00 0.00 O ATOM 310 CB CYS A 25 0.329 -2.831 -3.487 1.00 0.00 C ATOM 311 SG CYS A 25 1.796 -2.158 -2.620 1.00 0.00 S ATOM 0 H CYS A 25 -1.598 -3.408 -4.956 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.930 -1.109 -3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.267 -3.399 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.667 -3.533 -4.249 1.00 0.00 H new ATOM 316 N GLN A 26 0.047 0.317 -5.145 1.00 0.00 N ATOM 317 CA GLN A 26 0.697 1.171 -6.080 1.00 0.00 C ATOM 318 C GLN A 26 1.776 1.975 -5.412 1.00 0.00 C ATOM 319 O GLN A 26 1.550 2.622 -4.384 1.00 0.00 O ATOM 320 CB GLN A 26 -0.302 2.066 -6.807 1.00 0.00 C ATOM 321 CG GLN A 26 -1.308 1.289 -7.642 1.00 0.00 C ATOM 322 CD GLN A 26 -2.202 2.177 -8.473 1.00 0.00 C ATOM 323 OE1 GLN A 26 -1.804 3.264 -8.914 1.00 0.00 O ATOM 324 NE2 GLN A 26 -3.413 1.734 -8.696 1.00 0.00 N ATOM 0 H GLN A 26 -0.528 0.803 -4.457 1.00 0.00 H new ATOM 0 HA GLN A 26 1.171 0.542 -6.833 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.838 2.671 -6.075 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.241 2.755 -7.453 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.773 0.605 -8.300 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.925 0.679 -6.982 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.705 0.833 -8.316 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.065 2.289 -9.250 1.00 0.00 H new ATOM 333 N VAL A 27 2.943 1.916 -5.978 1.00 0.00 N ATOM 334 CA VAL A 27 4.083 2.621 -5.462 1.00 0.00 C ATOM 335 C VAL A 27 4.005 4.064 -5.934 1.00 0.00 C ATOM 336 O VAL A 27 4.142 4.344 -7.127 1.00 0.00 O ATOM 337 CB VAL A 27 5.405 1.964 -5.944 1.00 0.00 C ATOM 338 CG1 VAL A 27 6.622 2.661 -5.360 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.419 0.483 -5.593 1.00 0.00 C ATOM 0 H VAL A 27 3.135 1.373 -6.819 1.00 0.00 H new ATOM 0 HA VAL A 27 4.076 2.582 -4.373 1.00 0.00 H new ATOM 0 HB VAL A 27 5.453 2.071 -7.028 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.528 2.173 -5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.626 3.706 -5.669 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.587 2.604 -4.272 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.352 0.036 -5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.337 0.364 -4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.578 -0.014 -6.078 1.00 0.00 H new ATOM 349 N LEU A 28 3.727 4.958 -5.022 1.00 0.00 N ATOM 350 CA LEU A 28 3.579 6.359 -5.357 1.00 0.00 C ATOM 351 C LEU A 28 4.922 7.040 -5.256 1.00 0.00 C ATOM 352 O LEU A 28 5.366 7.726 -6.185 1.00 0.00 O ATOM 353 CB LEU A 28 2.559 7.033 -4.431 1.00 0.00 C ATOM 354 CG LEU A 28 1.139 6.450 -4.448 1.00 0.00 C ATOM 355 CD1 LEU A 28 0.238 7.207 -3.502 1.00 0.00 C ATOM 356 CD2 LEU A 28 0.561 6.476 -5.847 1.00 0.00 C ATOM 0 H LEU A 28 3.597 4.744 -4.033 1.00 0.00 H new ATOM 0 HA LEU A 28 3.209 6.446 -6.378 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.938 6.983 -3.410 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.499 8.088 -4.697 1.00 0.00 H new ATOM 0 HG LEU A 28 1.201 5.413 -4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.763 6.777 -3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.634 7.138 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.192 8.254 -3.803 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.445 6.058 -5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.521 7.505 -6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.190 5.884 -6.512 1.00 0.00 H new ATOM 368 N ASN A 29 5.583 6.796 -4.159 1.00 0.00 N ATOM 369 CA ASN A 29 6.896 7.338 -3.891 1.00 0.00 C ATOM 370 C ASN A 29 7.777 6.144 -3.648 1.00 0.00 C ATOM 371 O ASN A 29 7.247 5.072 -3.415 1.00 0.00 O ATOM 372 CB ASN A 29 6.910 8.222 -2.621 1.00 0.00 C ATOM 373 CG ASN A 29 5.972 9.409 -2.639 1.00 0.00 C ATOM 374 OD1 ASN A 29 5.656 9.964 -3.687 1.00 0.00 O ATOM 375 ND2 ASN A 29 5.558 9.839 -1.469 1.00 0.00 N ATOM 0 H ASN A 29 5.223 6.205 -3.410 1.00 0.00 H new ATOM 0 HA ASN A 29 7.223 7.962 -4.723 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.660 7.598 -1.763 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.925 8.587 -2.465 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.954 10.659 -1.412 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.840 9.353 -0.618 1.00 0.00 H new ATOM 382 N PRO A 30 9.116 6.282 -3.675 1.00 0.00 N ATOM 383 CA PRO A 30 10.030 5.148 -3.442 1.00 0.00 C ATOM 384 C PRO A 30 9.739 4.399 -2.133 1.00 0.00 C ATOM 385 O PRO A 30 9.859 3.174 -2.064 1.00 0.00 O ATOM 386 CB PRO A 30 11.400 5.820 -3.380 1.00 0.00 C ATOM 387 CG PRO A 30 11.251 7.008 -4.253 1.00 0.00 C ATOM 388 CD PRO A 30 9.871 7.523 -3.981 1.00 0.00 C ATOM 0 HA PRO A 30 9.937 4.387 -4.217 1.00 0.00 H new ATOM 0 HB2 PRO A 30 11.661 6.103 -2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 30 12.187 5.157 -3.738 1.00 0.00 H new ATOM 0 HG2 PRO A 30 12.005 7.762 -4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.373 6.743 -5.303 1.00 0.00 H new ATOM 0 HD2 PRO A 30 9.857 8.222 -3.145 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.457 8.047 -4.842 1.00 0.00 H new ATOM 396 N TYR A 31 9.347 5.129 -1.106 1.00 0.00 N ATOM 397 CA TYR A 31 9.059 4.502 0.170 1.00 0.00 C ATOM 398 C TYR A 31 7.541 4.384 0.383 1.00 0.00 C ATOM 399 O TYR A 31 7.068 3.510 1.112 1.00 0.00 O ATOM 400 CB TYR A 31 9.664 5.343 1.318 1.00 0.00 C ATOM 401 CG TYR A 31 11.177 5.573 1.250 1.00 0.00 C ATOM 402 CD1 TYR A 31 12.045 4.888 2.087 1.00 0.00 C ATOM 403 CD2 TYR A 31 11.725 6.482 0.355 1.00 0.00 C ATOM 404 CE1 TYR A 31 13.414 5.106 2.030 1.00 0.00 C ATOM 405 CE2 TYR A 31 13.081 6.701 0.292 1.00 0.00 C ATOM 406 CZ TYR A 31 13.921 6.016 1.125 1.00 0.00 C ATOM 407 OH TYR A 31 15.282 6.242 1.059 1.00 0.00 O ATOM 0 H TYR A 31 9.222 6.141 -1.128 1.00 0.00 H new ATOM 0 HA TYR A 31 9.500 3.505 0.169 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.168 6.314 1.332 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.432 4.853 2.263 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.649 4.174 2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 31 11.071 7.030 -0.307 1.00 0.00 H new ATOM 0 HE1 TYR A 31 14.078 4.567 2.689 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.482 7.413 -0.414 1.00 0.00 H new ATOM 0 HH TYR A 31 15.469 6.911 0.368 1.00 0.00 H new ATOM 417 N TYR A 32 6.783 5.256 -0.251 1.00 0.00 N ATOM 418 CA TYR A 32 5.342 5.256 -0.068 1.00 0.00 C ATOM 419 C TYR A 32 4.609 4.440 -1.134 1.00 0.00 C ATOM 420 O TYR A 32 4.566 4.829 -2.305 1.00 0.00 O ATOM 421 CB TYR A 32 4.794 6.681 0.013 1.00 0.00 C ATOM 422 CG TYR A 32 3.344 6.761 0.443 1.00 0.00 C ATOM 423 CD1 TYR A 32 2.360 7.275 -0.396 1.00 0.00 C ATOM 424 CD2 TYR A 32 2.963 6.321 1.704 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.046 7.350 0.023 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.652 6.390 2.117 1.00 0.00 C ATOM 427 CZ TYR A 32 0.704 6.907 1.276 1.00 0.00 C ATOM 428 OH TYR A 32 -0.601 6.984 1.691 1.00 0.00 O ATOM 0 H TYR A 32 7.134 5.968 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 32 5.151 4.763 0.885 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.402 7.254 0.714 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.900 7.156 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.626 7.619 -1.385 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.709 5.917 2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.290 7.756 -0.633 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.373 6.038 3.099 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.676 6.629 2.601 1.00 0.00 H new ATOM 438 N SER A 33 3.985 3.381 -0.718 1.00 0.00 N ATOM 439 CA SER A 33 3.194 2.559 -1.595 1.00 0.00 C ATOM 440 C SER A 33 1.804 2.464 -0.986 1.00 0.00 C ATOM 441 O SER A 33 1.677 2.156 0.192 1.00 0.00 O ATOM 442 CB SER A 33 3.840 1.182 -1.726 1.00 0.00 C ATOM 443 OG SER A 33 5.214 1.311 -2.068 1.00 0.00 O ATOM 0 H SER A 33 4.008 3.056 0.249 1.00 0.00 H new ATOM 0 HA SER A 33 3.130 2.985 -2.596 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.742 0.636 -0.788 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.322 0.601 -2.489 1.00 0.00 H new ATOM 0 HG SER A 33 5.616 0.421 -2.147 1.00 0.00 H new ATOM 449 N GLN A 34 0.792 2.736 -1.759 1.00 0.00 N ATOM 450 CA GLN A 34 -0.565 2.817 -1.255 1.00 0.00 C ATOM 451 C GLN A 34 -1.514 1.931 -2.055 1.00 0.00 C ATOM 452 O GLN A 34 -1.356 1.775 -3.258 1.00 0.00 O ATOM 453 CB GLN A 34 -1.012 4.294 -1.268 1.00 0.00 C ATOM 454 CG GLN A 34 -2.496 4.534 -1.055 1.00 0.00 C ATOM 455 CD GLN A 34 -2.833 6.002 -1.018 1.00 0.00 C ATOM 456 OE1 GLN A 34 -3.070 6.615 -2.037 1.00 0.00 O ATOM 457 NE2 GLN A 34 -2.931 6.557 0.156 1.00 0.00 N ATOM 0 H GLN A 34 0.876 2.910 -2.761 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.593 2.445 -0.231 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.461 4.828 -0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.725 4.733 -2.223 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.059 4.053 -1.855 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.808 4.067 -0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.725 6.015 0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -3.214 7.534 0.236 1.00 0.00 H new ATOM 466 N CYS A 35 -2.465 1.321 -1.366 1.00 0.00 N ATOM 467 CA CYS A 35 -3.455 0.499 -2.007 1.00 0.00 C ATOM 468 C CYS A 35 -4.525 1.366 -2.648 1.00 0.00 C ATOM 469 O CYS A 35 -5.347 1.991 -1.947 1.00 0.00 O ATOM 470 CB CYS A 35 -4.105 -0.438 -1.002 1.00 0.00 C ATOM 471 SG CYS A 35 -2.946 -1.504 -0.102 1.00 0.00 S ATOM 0 H CYS A 35 -2.565 1.387 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.957 -0.092 -2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.666 0.157 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.825 -1.067 -1.525 1.00 0.00 H new ATOM 476 N LEU A 36 -4.496 1.427 -3.945 1.00 0.00 N ATOM 477 CA LEU A 36 -5.441 2.159 -4.728 1.00 0.00 C ATOM 478 C LEU A 36 -6.343 1.182 -5.426 1.00 0.00 C ATOM 479 O LEU A 36 -5.857 0.418 -6.288 1.00 0.00 O ATOM 480 CB LEU A 36 -4.738 3.075 -5.735 1.00 0.00 C ATOM 481 CG LEU A 36 -3.912 4.221 -5.141 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.220 5.008 -6.238 1.00 0.00 C ATOM 483 CD2 LEU A 36 -4.796 5.142 -4.324 1.00 0.00 C ATOM 484 OXT LEU A 36 -7.539 1.143 -5.102 1.00 0.00 O ATOM 0 H LEU A 36 -3.789 0.951 -4.505 1.00 0.00 H new ATOM 0 HA LEU A 36 -6.032 2.801 -4.075 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.081 2.464 -6.355 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.493 3.502 -6.395 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.152 3.789 -4.489 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.639 5.817 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.556 4.348 -6.796 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.967 5.426 -6.913 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.194 5.950 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.574 5.560 -4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.256 4.579 -3.512 1.00 0.00 H new