USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 3 ASN : amide:sc= 0.337! C(o=0.34!,f=-7.2!) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -115:sc= 0.0882 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -5.6! C(o=-5.6!,f=-7.5!) USER MOD Single : A 13 SER OG : rot 154:sc= 1.37 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.320 8.204 -4.382 1.00 0.00 N ATOM 2 CA CYS A 1 2.192 7.121 -3.366 1.00 0.00 C ATOM 3 C CYS A 1 0.860 6.387 -3.541 1.00 0.00 C ATOM 4 O CYS A 1 0.058 6.731 -4.387 1.00 0.00 O ATOM 5 CB CYS A 1 2.238 7.838 -2.016 1.00 0.00 C ATOM 6 SG CYS A 1 3.962 8.107 -1.534 1.00 0.00 S ATOM 0 H1 CYS A 1 3.109 7.986 -5.024 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.438 8.273 -4.929 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.503 9.109 -3.903 1.00 0.00 H new ATOM 0 HA CYS A 1 2.980 6.373 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.714 8.792 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.726 7.244 -1.259 1.00 0.00 H new ATOM 11 N CYS A 2 0.617 5.379 -2.748 1.00 0.00 N ATOM 12 CA CYS A 2 -0.665 4.626 -2.871 1.00 0.00 C ATOM 13 C CYS A 2 -1.422 4.651 -1.539 1.00 0.00 C ATOM 14 O CYS A 2 -0.896 5.061 -0.524 1.00 0.00 O ATOM 15 CB CYS A 2 -0.258 3.195 -3.228 1.00 0.00 C ATOM 16 SG CYS A 2 1.037 2.629 -2.097 1.00 0.00 S ATOM 0 H CYS A 2 1.249 5.044 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.325 5.059 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.123 2.534 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.101 3.154 -4.256 1.00 0.00 H new ATOM 21 N ASN A 3 -2.651 4.213 -1.537 1.00 0.00 N ATOM 22 CA ASN A 3 -3.438 4.211 -0.269 1.00 0.00 C ATOM 23 C ASN A 3 -3.142 2.944 0.535 1.00 0.00 C ATOM 24 O ASN A 3 -2.931 1.880 -0.014 1.00 0.00 O ATOM 25 CB ASN A 3 -4.903 4.242 -0.708 1.00 0.00 C ATOM 26 CG ASN A 3 -5.175 3.080 -1.663 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.362 2.771 -2.511 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.295 2.417 -1.561 1.00 0.00 N ATOM 0 H ASN A 3 -3.144 3.857 -2.356 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.190 5.057 0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.556 4.172 0.162 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.127 5.189 -1.198 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.487 1.640 -2.193 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.978 2.676 -0.849 1.00 0.00 H new ATOM 35 N CYS A 4 -3.124 3.055 1.833 1.00 0.00 N ATOM 36 CA CYS A 4 -2.842 1.866 2.685 1.00 0.00 C ATOM 37 C CYS A 4 -4.000 0.868 2.598 1.00 0.00 C ATOM 38 O CYS A 4 -3.803 -0.331 2.604 1.00 0.00 O ATOM 39 CB CYS A 4 -2.724 2.428 4.099 1.00 0.00 C ATOM 40 SG CYS A 4 -1.108 3.215 4.307 1.00 0.00 S ATOM 0 H CYS A 4 -3.293 3.922 2.343 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.943 1.333 2.377 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.518 3.152 4.281 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.847 1.629 4.830 1.00 0.00 H new ATOM 45 N SER A 5 -5.208 1.356 2.521 1.00 0.00 N ATOM 46 CA SER A 5 -6.381 0.440 2.438 1.00 0.00 C ATOM 47 C SER A 5 -6.099 -0.703 1.457 1.00 0.00 C ATOM 48 O SER A 5 -6.594 -1.801 1.612 1.00 0.00 O ATOM 49 CB SER A 5 -7.527 1.312 1.928 1.00 0.00 C ATOM 50 OG SER A 5 -8.454 1.535 2.983 1.00 0.00 O ATOM 0 H SER A 5 -5.434 2.351 2.512 1.00 0.00 H new ATOM 0 HA SER A 5 -6.612 -0.020 3.399 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.140 2.263 1.561 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.024 0.825 1.089 1.00 0.00 H new ATOM 0 HG SER A 5 -9.190 2.096 2.659 1.00 0.00 H new ATOM 56 N SER A 6 -5.310 -0.452 0.448 1.00 0.00 N ATOM 57 CA SER A 6 -5.004 -1.527 -0.541 1.00 0.00 C ATOM 58 C SER A 6 -3.810 -2.361 -0.071 1.00 0.00 C ATOM 59 O SER A 6 -2.691 -1.889 -0.022 1.00 0.00 O ATOM 60 CB SER A 6 -4.664 -0.790 -1.833 1.00 0.00 C ATOM 61 OG SER A 6 -5.786 -0.828 -2.704 1.00 0.00 O ATOM 0 H SER A 6 -4.865 0.447 0.265 1.00 0.00 H new ATOM 0 HA SER A 6 -5.839 -2.216 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.393 0.243 -1.615 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.801 -1.252 -2.312 1.00 0.00 H new ATOM 0 HG SER A 6 -5.572 -0.354 -3.534 1.00 0.00 H new ATOM 67 N LYS A 7 -4.040 -3.598 0.266 1.00 0.00 N ATOM 68 CA LYS A 7 -2.918 -4.466 0.724 1.00 0.00 C ATOM 69 C LYS A 7 -1.734 -4.332 -0.234 1.00 0.00 C ATOM 70 O LYS A 7 -0.592 -4.269 0.177 1.00 0.00 O ATOM 71 CB LYS A 7 -3.478 -5.887 0.691 1.00 0.00 C ATOM 72 CG LYS A 7 -4.463 -6.074 1.848 1.00 0.00 C ATOM 73 CD LYS A 7 -3.692 -6.154 3.167 1.00 0.00 C ATOM 74 CE LYS A 7 -2.596 -7.215 3.054 1.00 0.00 C ATOM 75 NZ LYS A 7 -2.249 -7.560 4.461 1.00 0.00 N ATOM 0 H LYS A 7 -4.956 -4.047 0.245 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.560 -4.196 1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.978 -6.070 -0.260 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.667 -6.611 0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.169 -5.244 1.877 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.046 -6.983 1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.252 -5.185 3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.371 -6.403 3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.948 -8.090 2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.729 -6.832 2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.502 -8.284 4.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.911 -6.709 4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.092 -7.929 4.946 1.00 0.00 H new ATOM 89 N TRP A 8 -1.997 -4.278 -1.511 1.00 0.00 N ATOM 90 CA TRP A 8 -0.885 -4.139 -2.490 1.00 0.00 C ATOM 91 C TRP A 8 -0.007 -2.949 -2.100 1.00 0.00 C ATOM 92 O TRP A 8 1.181 -3.079 -1.911 1.00 0.00 O ATOM 93 CB TRP A 8 -1.563 -3.891 -3.837 1.00 0.00 C ATOM 94 CG TRP A 8 -0.548 -3.403 -4.821 1.00 0.00 C ATOM 95 CD1 TRP A 8 0.171 -4.192 -5.653 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.127 -2.035 -5.089 1.00 0.00 C ATOM 97 NE1 TRP A 8 1.004 -3.393 -6.416 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.858 -2.056 -6.104 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.501 -0.790 -4.555 1.00 0.00 C ATOM 100 CZ2 TRP A 8 1.451 -0.882 -6.572 1.00 0.00 C ATOM 101 CZ3 TRP A 8 0.094 0.391 -5.025 1.00 0.00 C ATOM 102 CH2 TRP A 8 1.068 0.345 -6.030 1.00 0.00 C ATOM 0 H TRP A 8 -2.932 -4.324 -1.917 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.244 -5.020 -2.523 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.024 -4.810 -4.199 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.360 -3.156 -3.726 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.105 -5.268 -5.712 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.648 -3.748 -7.123 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.250 -0.742 -3.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.201 -0.923 -7.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.202 1.343 -4.608 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.522 1.258 -6.385 1.00 0.00 H new ATOM 113 N CYS A 9 -0.588 -1.789 -1.966 1.00 0.00 N ATOM 114 CA CYS A 9 0.214 -0.594 -1.574 1.00 0.00 C ATOM 115 C CYS A 9 1.139 -0.948 -0.409 1.00 0.00 C ATOM 116 O CYS A 9 2.325 -0.685 -0.433 1.00 0.00 O ATOM 117 CB CYS A 9 -0.818 0.439 -1.129 1.00 0.00 C ATOM 118 SG CYS A 9 0.026 1.913 -0.501 1.00 0.00 S ATOM 0 H CYS A 9 -1.583 -1.616 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 9 0.840 -0.228 -2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.463 0.706 -1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.459 0.017 -0.355 1.00 0.00 H new ATOM 123 N ARG A 10 0.589 -1.535 0.613 1.00 0.00 N ATOM 124 CA ARG A 10 1.402 -1.908 1.804 1.00 0.00 C ATOM 125 C ARG A 10 2.450 -2.971 1.452 1.00 0.00 C ATOM 126 O ARG A 10 3.556 -2.950 1.955 1.00 0.00 O ATOM 127 CB ARG A 10 0.381 -2.470 2.790 1.00 0.00 C ATOM 128 CG ARG A 10 -0.391 -1.319 3.439 1.00 0.00 C ATOM 129 CD ARG A 10 -1.622 -1.871 4.162 1.00 0.00 C ATOM 130 NE ARG A 10 -1.077 -2.718 5.261 1.00 0.00 N ATOM 131 CZ ARG A 10 -0.646 -2.169 6.365 1.00 0.00 C ATOM 132 NH1 ARG A 10 -0.685 -0.871 6.513 1.00 0.00 N ATOM 133 NH2 ARG A 10 -0.173 -2.918 7.322 1.00 0.00 N ATOM 0 H ARG A 10 -0.400 -1.776 0.676 1.00 0.00 H new ATOM 0 HA ARG A 10 1.958 -1.060 2.205 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.308 -3.139 2.274 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.885 -3.060 3.555 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.250 -0.789 4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.695 -0.598 2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.243 -1.066 4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.247 -2.455 3.487 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.040 -3.731 5.150 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.053 -0.283 5.765 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.348 -0.446 7.377 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.140 -3.931 7.208 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.164 -2.491 8.185 1.00 0.00 H new ATOM 147 N ASP A 11 2.113 -3.909 0.607 1.00 0.00 N ATOM 148 CA ASP A 11 3.099 -4.974 0.250 1.00 0.00 C ATOM 149 C ASP A 11 3.992 -4.530 -0.915 1.00 0.00 C ATOM 150 O ASP A 11 5.138 -4.923 -1.013 1.00 0.00 O ATOM 151 CB ASP A 11 2.247 -6.177 -0.163 1.00 0.00 C ATOM 152 CG ASP A 11 2.669 -7.407 0.645 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.757 -7.905 0.402 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.899 -7.829 1.489 1.00 0.00 O ATOM 0 H ASP A 11 1.204 -3.985 0.150 1.00 0.00 H new ATOM 0 HA ASP A 11 3.766 -5.202 1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.192 -5.963 0.006 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.366 -6.371 -1.229 1.00 0.00 H new ATOM 159 N HIS A 12 3.475 -3.726 -1.799 1.00 0.00 N ATOM 160 CA HIS A 12 4.287 -3.269 -2.964 1.00 0.00 C ATOM 161 C HIS A 12 5.007 -1.958 -2.640 1.00 0.00 C ATOM 162 O HIS A 12 6.220 -1.899 -2.591 1.00 0.00 O ATOM 163 CB HIS A 12 3.272 -3.057 -4.086 1.00 0.00 C ATOM 164 CG HIS A 12 3.114 -4.333 -4.866 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.499 -4.442 -6.193 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.612 -5.563 -4.520 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.225 -5.697 -6.593 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.682 -6.423 -5.612 1.00 0.00 N ATOM 0 H HIS A 12 2.522 -3.363 -1.767 1.00 0.00 H new ATOM 0 HA HIS A 12 5.059 -3.990 -3.234 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.312 -2.751 -3.670 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.604 -2.254 -4.744 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.222 -5.824 -3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.420 -6.072 -7.587 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.383 -7.397 -5.654 1.00 0.00 H new ATOM 176 N SER A 13 4.270 -0.904 -2.426 1.00 0.00 N ATOM 177 CA SER A 13 4.913 0.405 -2.115 1.00 0.00 C ATOM 178 C SER A 13 5.110 0.557 -0.605 1.00 0.00 C ATOM 179 O SER A 13 4.524 -0.157 0.184 1.00 0.00 O ATOM 180 CB SER A 13 3.938 1.462 -2.634 1.00 0.00 C ATOM 181 OG SER A 13 2.986 0.847 -3.492 1.00 0.00 O ATOM 0 H SER A 13 3.250 -0.891 -2.453 1.00 0.00 H new ATOM 0 HA SER A 13 5.897 0.496 -2.574 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.432 1.946 -1.799 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.480 2.239 -3.172 1.00 0.00 H new ATOM 0 HG SER A 13 2.157 1.370 -3.489 1.00 0.00 H new ATOM 187 N ARG A 14 5.930 1.488 -0.199 1.00 0.00 N ATOM 188 CA ARG A 14 6.163 1.692 1.260 1.00 0.00 C ATOM 189 C ARG A 14 5.567 3.032 1.700 1.00 0.00 C ATOM 190 O ARG A 14 5.678 3.426 2.844 1.00 0.00 O ATOM 191 CB ARG A 14 7.683 1.695 1.422 1.00 0.00 C ATOM 192 CG ARG A 14 8.233 0.310 1.080 1.00 0.00 C ATOM 193 CD ARG A 14 9.325 -0.071 2.083 1.00 0.00 C ATOM 194 NE ARG A 14 10.403 -0.688 1.261 1.00 0.00 N ATOM 195 CZ ARG A 14 11.401 -1.303 1.841 1.00 0.00 C ATOM 196 NH1 ARG A 14 11.462 -1.369 3.144 1.00 0.00 N ATOM 197 NH2 ARG A 14 12.337 -1.850 1.116 1.00 0.00 N ATOM 0 H ARG A 14 6.448 2.116 -0.814 1.00 0.00 H new ATOM 0 HA ARG A 14 5.695 0.920 1.870 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.128 2.446 0.769 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.950 1.962 2.444 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.430 -0.427 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.638 0.308 0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.690 0.804 2.621 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.949 -0.770 2.830 1.00 0.00 H new ATOM 0 HE ARG A 14 10.363 -0.631 0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.730 -0.940 3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.241 -1.849 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.290 -1.798 0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.116 -2.330 1.567 1.00 0.00 H new ATOM 211 N CYS A 15 4.933 3.734 0.799 1.00 0.00 N ATOM 212 CA CYS A 15 4.326 5.045 1.166 1.00 0.00 C ATOM 213 C CYS A 15 3.375 4.869 2.354 1.00 0.00 C ATOM 214 O CYS A 15 3.014 5.820 3.019 1.00 0.00 O ATOM 215 CB CYS A 15 3.554 5.486 -0.079 1.00 0.00 C ATOM 216 SG CYS A 15 4.697 6.245 -1.260 1.00 0.00 S ATOM 0 H CYS A 15 4.810 3.456 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 15 5.074 5.780 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.059 4.629 -0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.774 6.196 0.196 1.00 0.00 H new ATOM 221 N CYS A 16 2.968 3.659 2.626 1.00 0.00 N ATOM 222 CA CYS A 16 2.044 3.421 3.771 1.00 0.00 C ATOM 223 C CYS A 16 2.794 3.576 5.096 1.00 0.00 C ATOM 224 O CYS A 16 2.914 2.638 5.858 1.00 0.00 O ATOM 225 CB CYS A 16 1.558 1.982 3.594 1.00 0.00 C ATOM 226 SG CYS A 16 0.148 1.681 4.689 1.00 0.00 S ATOM 0 H CYS A 16 3.236 2.824 2.104 1.00 0.00 H new ATOM 0 HA CYS A 16 1.217 4.131 3.790 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.270 1.809 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.364 1.284 3.821 1.00 0.00 H new HETATM 231 N NH2 A 17 3.311 4.734 5.406 1.00 0.00 N TER 234 NH2 A 17