USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 91 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 180:sc= -1.97 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0175 X(o=-0.018,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= -0.0073 (180deg=-0.154) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.430 -1.987 3.174 1.00 0.29 N ATOM 61 CA CYS A 4 -6.276 -0.792 3.312 1.00 0.21 C ATOM 62 C CYS A 4 -5.812 0.453 2.539 1.00 0.27 C ATOM 63 O CYS A 4 -4.899 0.410 1.715 1.00 0.48 O ATOM 64 CB CYS A 4 -6.501 -0.479 4.785 1.00 0.29 C ATOM 65 SG CYS A 4 -7.763 -1.565 5.515 1.00 0.59 S ATOM 0 HA CYS A 4 -7.219 -1.054 2.833 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.563 -0.593 5.329 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -6.808 0.561 4.894 1.00 0.29 H new ATOM 0 HG CYS A 4 -7.920 -1.265 6.770 1.00 0.59 H new ATOM 70 N CYS A 5 -6.491 1.563 2.787 1.00 0.22 N ATOM 71 CA CYS A 5 -6.259 2.785 2.037 1.00 0.27 C ATOM 72 C CYS A 5 -5.337 3.720 2.795 1.00 0.22 C ATOM 73 O CYS A 5 -5.280 3.704 4.027 1.00 0.33 O ATOM 74 CB CYS A 5 -7.584 3.484 1.756 1.00 0.44 C ATOM 75 SG CYS A 5 -8.739 2.482 0.770 1.00 1.14 S ATOM 0 H CYS A 5 -7.210 1.641 3.506 1.00 0.22 H new ATOM 0 HA CYS A 5 -5.782 2.520 1.094 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.057 3.743 2.703 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -7.388 4.419 1.232 1.00 0.44 H new ATOM 0 HG CYS A 5 -9.839 3.149 0.580 1.00 1.14 H new ATOM 80 N GLY A 6 -4.614 4.526 2.044 1.00 0.26 N ATOM 81 CA GLY A 6 -3.597 5.367 2.618 1.00 0.27 C ATOM 82 C GLY A 6 -2.252 5.012 2.044 1.00 0.25 C ATOM 83 O GLY A 6 -2.159 4.647 0.872 1.00 0.44 O ATOM 0 H GLY A 6 -4.716 4.613 1.033 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -3.823 6.414 2.416 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.583 5.247 3.701 1.00 0.27 H new ATOM 87 N CYS A 7 -1.218 5.092 2.853 1.00 0.19 N ATOM 88 CA CYS A 7 0.113 4.733 2.405 1.00 0.18 C ATOM 89 C CYS A 7 0.693 3.650 3.305 1.00 0.15 C ATOM 90 O CYS A 7 0.753 3.815 4.524 1.00 0.17 O ATOM 91 CB CYS A 7 1.013 5.965 2.411 1.00 0.21 C ATOM 92 SG CYS A 7 0.381 7.350 1.404 1.00 1.24 S ATOM 0 H CYS A 7 -1.271 5.402 3.823 1.00 0.19 H new ATOM 0 HA CYS A 7 0.054 4.346 1.388 1.00 0.18 H new ATOM 0 HB2 CYS A 7 1.140 6.305 3.439 1.00 0.21 H new ATOM 0 HB3 CYS A 7 2.000 5.683 2.044 1.00 0.21 H new ATOM 97 N TYR A 8 1.093 2.536 2.712 1.00 0.16 N ATOM 98 CA TYR A 8 1.698 1.452 3.461 1.00 0.15 C ATOM 99 C TYR A 8 3.075 1.124 2.910 1.00 0.14 C ATOM 100 O TYR A 8 3.351 1.354 1.736 1.00 0.13 O ATOM 101 CB TYR A 8 0.811 0.198 3.438 1.00 0.17 C ATOM 102 CG TYR A 8 0.231 -0.185 2.086 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.032 -0.322 0.962 1.00 0.30 C ATOM 104 CD2 TYR A 8 -1.127 -0.423 1.946 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.493 -0.679 -0.262 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.673 -0.781 0.731 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.861 -0.907 -0.371 1.00 0.32 C ATOM 108 OH TYR A 8 -1.403 -1.262 -1.586 1.00 0.41 O ATOM 0 H TYR A 8 1.008 2.361 1.711 1.00 0.16 H new ATOM 0 HA TYR A 8 1.800 1.781 4.495 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.396 -0.643 3.811 1.00 0.17 H new ATOM 0 HB3 TYR A 8 -0.013 0.348 4.135 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.095 -0.147 1.043 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.772 -0.326 2.807 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.131 -0.778 -1.128 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.734 -0.962 0.646 1.00 0.41 H new ATOM 0 HH TYR A 8 -2.370 -1.387 -1.489 1.00 0.41 H new ATOM 118 N TRP A 9 3.945 0.597 3.753 1.00 0.16 N ATOM 119 CA TRP A 9 5.245 0.159 3.290 1.00 0.15 C ATOM 120 C TRP A 9 5.140 -1.242 2.707 1.00 0.18 C ATOM 121 O TRP A 9 5.096 -2.233 3.442 1.00 0.26 O ATOM 122 CB TRP A 9 6.287 0.181 4.408 1.00 0.18 C ATOM 123 CG TRP A 9 7.644 -0.220 3.919 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.171 -1.475 3.919 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.634 0.635 3.339 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.422 -1.462 3.360 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.734 -0.175 3.002 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.699 2.005 3.069 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.881 0.343 2.406 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.838 2.515 2.481 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.914 1.687 2.155 1.00 0.33 C ATOM 0 H TRP A 9 3.776 0.464 4.750 1.00 0.16 H new ATOM 0 HA TRP A 9 5.574 0.856 2.519 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.337 1.182 4.837 1.00 0.18 H new ATOM 0 HB3 TRP A 9 5.976 -0.492 5.207 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.675 -2.354 4.304 1.00 0.24 H new ATOM 0 HE1 TRP A 9 10.023 -2.276 3.231 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.871 2.653 3.317 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.715 -0.294 2.151 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.898 3.572 2.269 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.791 2.117 1.695 1.00 0.33 H new ATOM 142 N ASN A 10 5.065 -1.312 1.391 1.00 0.27 N ATOM 143 CA ASN A 10 5.045 -2.583 0.692 1.00 0.36 C ATOM 144 C ASN A 10 6.453 -2.964 0.232 1.00 0.34 C ATOM 145 O ASN A 10 6.879 -2.601 -0.867 1.00 0.36 O ATOM 146 CB ASN A 10 4.097 -2.508 -0.511 1.00 0.45 C ATOM 147 CG ASN A 10 3.968 -3.832 -1.244 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.124 -4.658 -0.907 1.00 0.93 O ATOM 149 ND2 ASN A 10 4.798 -4.040 -2.253 1.00 1.46 N ATOM 0 H ASN A 10 5.017 -0.496 0.781 1.00 0.27 H new ATOM 0 HA ASN A 10 4.686 -3.351 1.377 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.112 -2.189 -0.172 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.457 -1.748 -1.204 1.00 0.45 H new ATOM 0 HD21 ASN A 10 4.750 -4.911 -2.781 1.00 1.46 H new ATOM 0 HD22 ASN A 10 5.486 -3.329 -2.503 1.00 1.46 H new ATOM 156 N GLY A 11 7.170 -3.670 1.099 1.00 0.37 N ATOM 157 CA GLY A 11 8.452 -4.258 0.743 1.00 0.42 C ATOM 158 C GLY A 11 9.555 -3.260 0.439 1.00 0.42 C ATOM 159 O GLY A 11 10.389 -2.969 1.293 1.00 0.45 O ATOM 0 H GLY A 11 6.880 -3.849 2.061 1.00 0.37 H new ATOM 0 HA2 GLY A 11 8.779 -4.900 1.561 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.312 -4.898 -0.128 1.00 0.42 H new ATOM 163 N SER A 12 9.573 -2.749 -0.781 1.00 0.46 N ATOM 164 CA SER A 12 10.684 -1.938 -1.252 1.00 0.55 C ATOM 165 C SER A 12 10.394 -0.444 -1.155 1.00 0.38 C ATOM 166 O SER A 12 11.312 0.376 -1.194 1.00 0.42 O ATOM 167 CB SER A 12 11.001 -2.313 -2.699 1.00 0.81 C ATOM 168 OG SER A 12 9.823 -2.309 -3.493 1.00 1.75 O ATOM 0 H SER A 12 8.828 -2.882 -1.465 1.00 0.46 H new ATOM 0 HA SER A 12 11.541 -2.141 -0.610 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.725 -1.610 -3.111 1.00 0.81 H new ATOM 0 HB3 SER A 12 11.462 -3.300 -2.730 1.00 0.81 H new ATOM 0 HG SER A 12 10.049 -2.550 -4.416 1.00 1.75 H new ATOM 174 N LYS A 13 9.125 -0.084 -1.029 1.00 0.29 N ATOM 175 CA LYS A 13 8.745 1.321 -1.033 1.00 0.22 C ATOM 176 C LYS A 13 7.424 1.552 -0.329 1.00 0.18 C ATOM 177 O LYS A 13 6.631 0.629 -0.138 1.00 0.25 O ATOM 178 CB LYS A 13 8.666 1.843 -2.467 1.00 0.37 C ATOM 179 CG LYS A 13 7.926 0.921 -3.420 1.00 1.27 C ATOM 180 CD LYS A 13 8.325 1.188 -4.854 1.00 1.66 C ATOM 181 CE LYS A 13 7.926 2.581 -5.320 1.00 1.63 C ATOM 182 NZ LYS A 13 6.449 2.757 -5.363 1.00 2.66 N ATOM 0 H LYS A 13 8.349 -0.737 -0.924 1.00 0.29 H new ATOM 0 HA LYS A 13 9.514 1.868 -0.487 1.00 0.22 H new ATOM 0 HB2 LYS A 13 8.173 2.815 -2.462 1.00 0.37 H new ATOM 0 HB3 LYS A 13 9.677 2.000 -2.842 1.00 0.37 H new ATOM 0 HG2 LYS A 13 8.140 -0.117 -3.167 1.00 1.27 H new ATOM 0 HG3 LYS A 13 6.851 1.061 -3.306 1.00 1.27 H new ATOM 0 HD2 LYS A 13 9.404 1.069 -4.956 1.00 1.66 H new ATOM 0 HD3 LYS A 13 7.860 0.445 -5.502 1.00 1.66 H new ATOM 0 HE2 LYS A 13 8.360 3.324 -4.651 1.00 1.63 H new ATOM 0 HE3 LYS A 13 8.341 2.764 -6.311 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 6.220 3.651 -5.842 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 6.020 1.965 -5.883 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 6.073 2.778 -4.393 1.00 2.66 H new ATOM 196 N ASP A 14 7.206 2.797 0.060 1.00 0.17 N ATOM 197 CA ASP A 14 5.947 3.209 0.645 1.00 0.19 C ATOM 198 C ASP A 14 4.950 3.455 -0.474 1.00 0.22 C ATOM 199 O ASP A 14 5.145 4.337 -1.312 1.00 0.30 O ATOM 200 CB ASP A 14 6.136 4.471 1.486 1.00 0.32 C ATOM 201 CG ASP A 14 4.879 4.873 2.227 1.00 1.10 C ATOM 202 OD1 ASP A 14 4.682 4.406 3.368 1.00 1.72 O ATOM 203 OD2 ASP A 14 4.094 5.674 1.683 1.00 1.85 O ATOM 0 H ASP A 14 7.895 3.545 -0.021 1.00 0.17 H new ATOM 0 HA ASP A 14 5.572 2.425 1.303 1.00 0.19 H new ATOM 0 HB2 ASP A 14 6.939 4.307 2.204 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.449 5.290 0.839 1.00 0.32 H new ATOM 208 N VAL A 15 3.897 2.663 -0.496 1.00 0.23 N ATOM 209 CA VAL A 15 2.958 2.662 -1.589 1.00 0.29 C ATOM 210 C VAL A 15 1.591 3.087 -1.097 1.00 0.25 C ATOM 211 O VAL A 15 1.001 2.454 -0.223 1.00 0.26 O ATOM 212 CB VAL A 15 2.853 1.265 -2.241 1.00 0.37 C ATOM 213 CG1 VAL A 15 1.888 1.280 -3.417 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.222 0.770 -2.682 1.00 0.44 C ATOM 0 H VAL A 15 3.672 2.002 0.247 1.00 0.23 H new ATOM 0 HA VAL A 15 3.319 3.367 -2.338 1.00 0.29 H new ATOM 0 HB VAL A 15 2.463 0.577 -1.491 1.00 0.37 H new ATOM 0 HG11 VAL A 15 1.834 0.284 -3.856 1.00 0.45 H new ATOM 0 HG12 VAL A 15 0.898 1.578 -3.072 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.239 1.989 -4.167 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.123 -0.215 -3.138 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.644 1.465 -3.408 1.00 0.44 H new ATOM 0 HG23 VAL A 15 4.881 0.705 -1.817 1.00 0.44 H new ATOM 224 N CYS A 16 1.115 4.182 -1.627 1.00 0.26 N ATOM 225 CA CYS A 16 -0.231 4.635 -1.328 1.00 0.25 C ATOM 226 C CYS A 16 -1.202 4.078 -2.357 1.00 0.31 C ATOM 227 O CYS A 16 -0.862 3.943 -3.537 1.00 0.46 O ATOM 228 CB CYS A 16 -0.304 6.157 -1.305 1.00 0.32 C ATOM 229 SG CYS A 16 1.095 6.964 -0.455 1.00 1.10 S ATOM 0 H CYS A 16 1.634 4.782 -2.269 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.506 4.270 -0.338 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.350 6.522 -2.331 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -1.232 6.457 -0.818 1.00 0.32 H new ATOM 234 N SER A 17 -2.403 3.761 -1.903 1.00 0.29 N ATOM 235 CA SER A 17 -3.396 3.098 -2.736 1.00 0.40 C ATOM 236 C SER A 17 -4.724 2.993 -1.988 1.00 0.25 C ATOM 237 O SER A 17 -4.752 2.979 -0.754 1.00 0.28 O ATOM 238 CB SER A 17 -2.898 1.697 -3.122 1.00 0.60 C ATOM 239 OG SER A 17 -3.702 1.118 -4.136 1.00 1.05 O ATOM 0 H SER A 17 -2.717 3.954 -0.952 1.00 0.29 H new ATOM 0 HA SER A 17 -3.549 3.685 -3.642 1.00 0.40 H new ATOM 0 HB2 SER A 17 -1.866 1.759 -3.467 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.902 1.054 -2.242 1.00 0.60 H new ATOM 0 HG SER A 17 -3.357 0.228 -4.359 1.00 1.05 H new ATOM 245 N GLN A 18 -5.822 2.925 -2.729 1.00 0.37 N ATOM 246 CA GLN A 18 -7.138 2.780 -2.128 1.00 0.29 C ATOM 247 C GLN A 18 -7.547 1.310 -2.107 1.00 0.32 C ATOM 248 O GLN A 18 -8.329 0.849 -2.935 1.00 0.36 O ATOM 249 CB GLN A 18 -8.168 3.628 -2.875 1.00 0.31 C ATOM 250 CG GLN A 18 -7.905 5.116 -2.764 1.00 0.43 C ATOM 251 CD GLN A 18 -8.912 5.963 -3.520 1.00 0.79 C ATOM 252 OE1 GLN A 18 -9.432 5.441 -4.619 1.00 1.56 O flip ATOM 253 NE2 GLN A 18 -9.213 7.087 -3.120 1.00 1.51 N flip ATOM 0 H GLN A 18 -5.826 2.968 -3.748 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.096 3.138 -1.099 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.170 3.343 -3.927 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.162 3.410 -2.484 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.917 5.402 -1.712 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.905 5.330 -3.141 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -8.791 7.455 -2.268 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -9.885 7.651 -3.641 1.00 1.51 H new