USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=6 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= -1.64 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0.0253 X(o=0.025,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.99,f=0) USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 -5.108 -2.237 3.113 1.00 0.29 N ATOM 61 CA CYS A 4 -6.006 -1.097 3.356 1.00 0.21 C ATOM 62 C CYS A 4 -5.702 0.158 2.525 1.00 0.27 C ATOM 63 O CYS A 4 -4.854 0.173 1.634 1.00 0.48 O ATOM 64 CB CYS A 4 -6.067 -0.738 4.837 1.00 0.29 C ATOM 65 SG CYS A 4 -7.696 -1.081 5.585 1.00 0.59 S ATOM 0 HA CYS A 4 -6.981 -1.450 3.020 1.00 0.21 H new ATOM 0 HB2 CYS A 4 -5.301 -1.299 5.373 1.00 0.29 H new ATOM 0 HB3 CYS A 4 -5.832 0.319 4.959 1.00 0.29 H new ATOM 0 HG CYS A 4 -7.673 -0.754 6.843 1.00 0.59 H new ATOM 70 N CYS A 5 -6.443 1.208 2.833 1.00 0.22 N ATOM 71 CA CYS A 5 -6.479 2.418 2.044 1.00 0.27 C ATOM 72 C CYS A 5 -5.605 3.493 2.672 1.00 0.22 C ATOM 73 O CYS A 5 -5.723 3.791 3.861 1.00 0.33 O ATOM 74 CB CYS A 5 -7.929 2.872 1.986 1.00 0.44 C ATOM 75 SG CYS A 5 -8.256 4.398 1.055 1.00 1.14 S ATOM 0 H CYS A 5 -7.046 1.240 3.655 1.00 0.22 H new ATOM 0 HA CYS A 5 -6.093 2.235 1.041 1.00 0.27 H new ATOM 0 HB2 CYS A 5 -8.522 2.069 1.547 1.00 0.44 H new ATOM 0 HB3 CYS A 5 -8.286 3.010 3.007 1.00 0.44 H new ATOM 0 HG CYS A 5 -9.528 4.662 1.088 1.00 1.14 H new ATOM 80 N GLY A 6 -4.732 4.066 1.869 1.00 0.26 N ATOM 81 CA GLY A 6 -3.789 5.041 2.361 1.00 0.27 C ATOM 82 C GLY A 6 -2.411 4.751 1.830 1.00 0.25 C ATOM 83 O GLY A 6 -2.273 4.294 0.699 1.00 0.44 O ATOM 0 H GLY A 6 -4.658 3.871 0.871 1.00 0.26 H new ATOM 0 HA2 GLY A 6 -4.099 6.041 2.059 1.00 0.27 H new ATOM 0 HA3 GLY A 6 -3.776 5.027 3.451 1.00 0.27 H new ATOM 87 N CYS A 7 -1.395 4.985 2.637 1.00 0.19 N ATOM 88 CA CYS A 7 -0.034 4.692 2.227 1.00 0.18 C ATOM 89 C CYS A 7 0.576 3.651 3.152 1.00 0.15 C ATOM 90 O CYS A 7 0.607 3.830 4.373 1.00 0.17 O ATOM 91 CB CYS A 7 0.805 5.969 2.229 1.00 0.21 C ATOM 92 SG CYS A 7 0.124 7.301 1.182 1.00 1.24 S ATOM 0 H CYS A 7 -1.484 5.375 3.575 1.00 0.19 H new ATOM 0 HA CYS A 7 -0.048 4.291 1.213 1.00 0.18 H new ATOM 0 HB2 CYS A 7 0.893 6.333 3.253 1.00 0.21 H new ATOM 0 HB3 CYS A 7 1.813 5.731 1.888 1.00 0.21 H new ATOM 97 N TYR A 8 1.040 2.553 2.575 1.00 0.16 N ATOM 98 CA TYR A 8 1.650 1.493 3.348 1.00 0.15 C ATOM 99 C TYR A 8 3.063 1.220 2.864 1.00 0.14 C ATOM 100 O TYR A 8 3.414 1.539 1.728 1.00 0.13 O ATOM 101 CB TYR A 8 0.816 0.204 3.273 1.00 0.17 C ATOM 102 CG TYR A 8 0.378 -0.219 1.881 1.00 0.19 C ATOM 103 CD1 TYR A 8 1.283 -0.338 0.839 1.00 0.30 C ATOM 104 CD2 TYR A 8 -0.951 -0.510 1.623 1.00 0.36 C ATOM 105 CE1 TYR A 8 0.876 -0.730 -0.424 1.00 0.35 C ATOM 106 CE2 TYR A 8 -1.371 -0.902 0.368 1.00 0.41 C ATOM 107 CZ TYR A 8 -0.454 -1.009 -0.655 1.00 0.32 C ATOM 108 OH TYR A 8 -0.866 -1.398 -1.912 1.00 0.41 O ATOM 0 H TYR A 8 1.003 2.377 1.571 1.00 0.16 H new ATOM 0 HA TYR A 8 1.689 1.822 4.386 1.00 0.15 H new ATOM 0 HB2 TYR A 8 1.395 -0.607 3.714 1.00 0.17 H new ATOM 0 HB3 TYR A 8 -0.073 0.332 3.890 1.00 0.17 H new ATOM 0 HD1 TYR A 8 2.326 -0.121 1.016 1.00 0.30 H new ATOM 0 HD2 TYR A 8 -1.674 -0.428 2.421 1.00 0.36 H new ATOM 0 HE1 TYR A 8 1.596 -0.817 -1.224 1.00 0.35 H new ATOM 0 HE2 TYR A 8 -2.413 -1.124 0.189 1.00 0.41 H new ATOM 0 HH TYR A 8 -1.833 -1.557 -1.905 1.00 0.41 H new ATOM 118 N TRP A 9 3.873 0.637 3.727 1.00 0.16 N ATOM 119 CA TRP A 9 5.174 0.170 3.311 1.00 0.15 C ATOM 120 C TRP A 9 5.038 -1.227 2.736 1.00 0.18 C ATOM 121 O TRP A 9 4.733 -2.180 3.459 1.00 0.26 O ATOM 122 CB TRP A 9 6.178 0.162 4.464 1.00 0.18 C ATOM 123 CG TRP A 9 7.544 -0.230 4.001 1.00 0.20 C ATOM 124 CD1 TRP A 9 8.089 -1.479 4.014 1.00 0.24 C ATOM 125 CD2 TRP A 9 8.525 0.631 3.421 1.00 0.23 C ATOM 126 NE1 TRP A 9 9.347 -1.450 3.465 1.00 0.28 N ATOM 127 CE2 TRP A 9 9.640 -0.161 3.100 1.00 0.26 C ATOM 128 CE3 TRP A 9 8.568 1.999 3.141 1.00 0.27 C ATOM 129 CZ2 TRP A 9 10.781 0.371 2.512 1.00 0.31 C ATOM 130 CZ3 TRP A 9 9.699 2.524 2.560 1.00 0.32 C ATOM 131 CH2 TRP A 9 10.790 1.712 2.249 1.00 0.33 C ATOM 0 H TRP A 9 3.653 0.478 4.710 1.00 0.16 H new ATOM 0 HA TRP A 9 5.555 0.857 2.555 1.00 0.15 H new ATOM 0 HB2 TRP A 9 6.218 1.151 4.920 1.00 0.18 H new ATOM 0 HB3 TRP A 9 5.842 -0.531 5.235 1.00 0.18 H new ATOM 0 HD1 TRP A 9 7.602 -2.363 4.400 1.00 0.24 H new ATOM 0 HE1 TRP A 9 9.963 -2.255 3.348 1.00 0.28 H new ATOM 0 HE3 TRP A 9 7.727 2.634 3.377 1.00 0.27 H new ATOM 0 HZ2 TRP A 9 11.630 -0.252 2.272 1.00 0.31 H new ATOM 0 HZ3 TRP A 9 9.743 3.581 2.341 1.00 0.32 H new ATOM 0 HH2 TRP A 9 11.662 2.154 1.790 1.00 0.33 H new ATOM 142 N ASN A 10 5.235 -1.340 1.438 1.00 0.27 N ATOM 143 CA ASN A 10 5.156 -2.624 0.769 1.00 0.36 C ATOM 144 C ASN A 10 6.546 -3.075 0.338 1.00 0.34 C ATOM 145 O ASN A 10 6.987 -2.783 -0.776 1.00 0.36 O ATOM 146 CB ASN A 10 4.230 -2.523 -0.448 1.00 0.45 C ATOM 147 CG ASN A 10 3.991 -3.860 -1.127 1.00 0.58 C ATOM 148 OD1 ASN A 10 3.054 -4.582 -0.790 1.00 0.93 O ATOM 149 ND2 ASN A 10 4.832 -4.196 -2.094 1.00 1.46 N ATOM 0 H ASN A 10 5.452 -0.556 0.823 1.00 0.27 H new ATOM 0 HA ASN A 10 4.748 -3.361 1.461 1.00 0.36 H new ATOM 0 HB2 ASN A 10 3.273 -2.105 -0.135 1.00 0.45 H new ATOM 0 HB3 ASN A 10 4.661 -1.828 -1.169 1.00 0.45 H new ATOM 0 HD21 ASN A 10 4.714 -5.081 -2.588 1.00 1.46 H new ATOM 0 HD22 ASN A 10 5.597 -3.570 -2.345 1.00 1.46 H new ATOM 156 N GLY A 11 7.227 -3.775 1.237 1.00 0.37 N ATOM 157 CA GLY A 11 8.515 -4.373 0.932 1.00 0.42 C ATOM 158 C GLY A 11 9.634 -3.371 0.693 1.00 0.42 C ATOM 159 O GLY A 11 10.501 -3.185 1.546 1.00 0.45 O ATOM 0 H GLY A 11 6.903 -3.942 2.190 1.00 0.37 H new ATOM 0 HA2 GLY A 11 8.801 -5.029 1.754 1.00 0.42 H new ATOM 0 HA3 GLY A 11 8.410 -5.000 0.046 1.00 0.42 H new ATOM 163 N SER A 12 9.622 -2.735 -0.467 1.00 0.46 N ATOM 164 CA SER A 12 10.735 -1.901 -0.891 1.00 0.55 C ATOM 165 C SER A 12 10.394 -0.407 -0.846 1.00 0.38 C ATOM 166 O SER A 12 11.285 0.426 -0.659 1.00 0.42 O ATOM 167 CB SER A 12 11.177 -2.320 -2.300 1.00 0.81 C ATOM 168 OG SER A 12 12.261 -1.535 -2.769 1.00 1.75 O ATOM 0 H SER A 12 8.851 -2.781 -1.134 1.00 0.46 H new ATOM 0 HA SER A 12 11.556 -2.051 -0.190 1.00 0.55 H new ATOM 0 HB2 SER A 12 11.466 -3.371 -2.292 1.00 0.81 H new ATOM 0 HB3 SER A 12 10.336 -2.226 -2.987 1.00 0.81 H new ATOM 0 HG SER A 12 12.515 -1.832 -3.668 1.00 1.75 H new ATOM 174 N LYS A 13 9.120 -0.053 -1.011 1.00 0.29 N ATOM 175 CA LYS A 13 8.733 1.359 -0.989 1.00 0.22 C ATOM 176 C LYS A 13 7.463 1.571 -0.187 1.00 0.18 C ATOM 177 O LYS A 13 6.734 0.628 0.123 1.00 0.25 O ATOM 178 CB LYS A 13 8.468 1.933 -2.392 1.00 0.37 C ATOM 179 CG LYS A 13 9.481 1.595 -3.470 1.00 1.27 C ATOM 180 CD LYS A 13 9.236 0.227 -4.043 1.00 1.66 C ATOM 181 CE LYS A 13 9.559 0.185 -5.519 1.00 1.63 C ATOM 182 NZ LYS A 13 9.473 -1.192 -6.070 1.00 2.66 N ATOM 0 H LYS A 13 8.352 -0.708 -1.158 1.00 0.29 H new ATOM 0 HA LYS A 13 9.581 1.873 -0.536 1.00 0.22 H new ATOM 0 HB2 LYS A 13 7.490 1.584 -2.723 1.00 0.37 H new ATOM 0 HB3 LYS A 13 8.408 3.018 -2.310 1.00 0.37 H new ATOM 0 HG2 LYS A 13 9.430 2.339 -4.265 1.00 1.27 H new ATOM 0 HG3 LYS A 13 10.487 1.642 -3.054 1.00 1.27 H new ATOM 0 HD2 LYS A 13 9.845 -0.506 -3.514 1.00 1.66 H new ATOM 0 HD3 LYS A 13 8.194 -0.053 -3.888 1.00 1.66 H new ATOM 0 HE2 LYS A 13 8.871 0.835 -6.059 1.00 1.63 H new ATOM 0 HE3 LYS A 13 10.563 0.578 -5.682 1.00 1.63 H new ATOM 0 HZ1 LYS A 13 9.702 -1.175 -7.084 1.00 2.66 H new ATOM 0 HZ2 LYS A 13 10.148 -1.808 -5.573 1.00 2.66 H new ATOM 0 HZ3 LYS A 13 8.509 -1.559 -5.939 1.00 2.66 H new ATOM 196 N ASP A 14 7.217 2.831 0.134 1.00 0.17 N ATOM 197 CA ASP A 14 5.936 3.263 0.660 1.00 0.19 C ATOM 198 C ASP A 14 5.012 3.548 -0.514 1.00 0.22 C ATOM 199 O ASP A 14 5.277 4.436 -1.329 1.00 0.30 O ATOM 200 CB ASP A 14 6.104 4.512 1.531 1.00 0.32 C ATOM 201 CG ASP A 14 4.781 5.090 1.997 1.00 1.10 C ATOM 202 OD1 ASP A 14 4.164 4.520 2.921 1.00 1.72 O ATOM 203 OD2 ASP A 14 4.367 6.139 1.456 1.00 1.85 O ATOM 0 H ASP A 14 7.901 3.582 0.037 1.00 0.17 H new ATOM 0 HA ASP A 14 5.509 2.481 1.288 1.00 0.19 H new ATOM 0 HB2 ASP A 14 6.712 4.263 2.401 1.00 0.32 H new ATOM 0 HB3 ASP A 14 6.648 5.271 0.968 1.00 0.32 H new ATOM 208 N VAL A 15 3.946 2.779 -0.613 1.00 0.23 N ATOM 209 CA VAL A 15 3.069 2.827 -1.755 1.00 0.29 C ATOM 210 C VAL A 15 1.650 3.081 -1.285 1.00 0.25 C ATOM 211 O VAL A 15 1.133 2.383 -0.416 1.00 0.26 O ATOM 212 CB VAL A 15 3.121 1.512 -2.573 1.00 0.37 C ATOM 213 CG1 VAL A 15 2.216 1.597 -3.794 1.00 0.45 C ATOM 214 CG2 VAL A 15 4.551 1.184 -2.990 1.00 0.44 C ATOM 0 H VAL A 15 3.667 2.104 0.099 1.00 0.23 H new ATOM 0 HA VAL A 15 3.401 3.636 -2.406 1.00 0.29 H new ATOM 0 HB VAL A 15 2.760 0.707 -1.933 1.00 0.37 H new ATOM 0 HG11 VAL A 15 2.269 0.662 -4.352 1.00 0.45 H new ATOM 0 HG12 VAL A 15 1.189 1.770 -3.474 1.00 0.45 H new ATOM 0 HG13 VAL A 15 2.541 2.419 -4.431 1.00 0.45 H new ATOM 0 HG21 VAL A 15 4.559 0.257 -3.563 1.00 0.44 H new ATOM 0 HG22 VAL A 15 4.946 1.993 -3.604 1.00 0.44 H new ATOM 0 HG23 VAL A 15 5.171 1.067 -2.101 1.00 0.44 H new ATOM 224 N CYS A 16 1.050 4.107 -1.826 1.00 0.26 N ATOM 225 CA CYS A 16 -0.317 4.452 -1.478 1.00 0.25 C ATOM 226 C CYS A 16 -1.297 3.797 -2.437 1.00 0.31 C ATOM 227 O CYS A 16 -0.995 3.601 -3.615 1.00 0.46 O ATOM 228 CB CYS A 16 -0.511 5.964 -1.482 1.00 0.32 C ATOM 229 SG CYS A 16 0.838 6.890 -0.675 1.00 1.10 S ATOM 0 H CYS A 16 1.482 4.725 -2.513 1.00 0.26 H new ATOM 0 HA CYS A 16 -0.512 4.080 -0.472 1.00 0.25 H new ATOM 0 HB2 CYS A 16 -0.605 6.305 -2.513 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -1.450 6.200 -0.981 1.00 0.32 H new ATOM 234 N SER A 17 -2.467 3.467 -1.920 1.00 0.29 N ATOM 235 CA SER A 17 -3.484 2.764 -2.681 1.00 0.40 C ATOM 236 C SER A 17 -4.792 2.733 -1.894 1.00 0.25 C ATOM 237 O SER A 17 -4.787 2.621 -0.665 1.00 0.28 O ATOM 238 CB SER A 17 -3.017 1.338 -2.993 1.00 0.60 C ATOM 239 OG SER A 17 -3.884 0.701 -3.914 1.00 1.05 O ATOM 0 H SER A 17 -2.739 3.679 -0.960 1.00 0.29 H new ATOM 0 HA SER A 17 -3.651 3.289 -3.622 1.00 0.40 H new ATOM 0 HB2 SER A 17 -2.007 1.365 -3.401 1.00 0.60 H new ATOM 0 HB3 SER A 17 -2.973 0.758 -2.071 1.00 0.60 H new ATOM 0 HG SER A 17 -3.560 -0.206 -4.095 1.00 1.05 H new ATOM 245 N GLN A 18 -5.908 2.843 -2.597 1.00 0.37 N ATOM 246 CA GLN A 18 -7.214 2.832 -1.958 1.00 0.29 C ATOM 247 C GLN A 18 -7.791 1.424 -1.931 1.00 0.32 C ATOM 248 O GLN A 18 -8.653 1.067 -2.732 1.00 0.36 O ATOM 249 CB GLN A 18 -8.164 3.785 -2.683 1.00 0.31 C ATOM 250 CG GLN A 18 -7.797 5.244 -2.519 1.00 0.43 C ATOM 251 CD GLN A 18 -8.761 6.177 -3.225 1.00 0.79 C ATOM 252 OE1 GLN A 18 -9.339 5.719 -4.322 1.00 1.56 O flip ATOM 253 NE2 GLN A 18 -8.985 7.306 -2.786 1.00 1.51 N flip ATOM 0 H GLN A 18 -5.935 2.941 -3.612 1.00 0.37 H new ATOM 0 HA GLN A 18 -7.096 3.170 -0.928 1.00 0.29 H new ATOM 0 HB2 GLN A 18 -8.173 3.538 -3.745 1.00 0.31 H new ATOM 0 HB3 GLN A 18 -9.176 3.629 -2.311 1.00 0.31 H new ATOM 0 HG2 GLN A 18 -7.772 5.490 -1.457 1.00 0.43 H new ATOM 0 HG3 GLN A 18 -6.792 5.407 -2.907 1.00 0.43 H new ATOM 0 HE21 GLN A 18 -8.520 7.624 -1.936 1.00 1.51 H new ATOM 0 HE22 GLN A 18 -9.636 7.922 -3.272 1.00 1.51 H new