USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 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 X(o=-1.2,f=-1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= -1.18 USER MOD Single : A 1 CYS N :NH3+ -110:sc= 0.107 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -133:sc= -0.0927 (180deg=-0.819) USER MOD Single : A 12 HIS : no HD1:sc= -1.89 K(o=-1.9,f=-2.9!) USER MOD Single : A 13 SER OG : rot 111:sc= 0.668 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.559 8.393 -2.487 1.00 0.00 N ATOM 2 CA CYS A 1 1.725 6.968 -2.896 1.00 0.00 C ATOM 3 C CYS A 1 0.357 6.281 -2.981 1.00 0.00 C ATOM 4 O CYS A 1 -0.651 6.833 -2.588 1.00 0.00 O ATOM 5 CB CYS A 1 2.581 6.337 -1.797 1.00 0.00 C ATOM 6 SG CYS A 1 4.330 6.669 -2.133 1.00 0.00 S ATOM 0 H1 CYS A 1 1.784 9.013 -3.291 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.576 8.556 -2.188 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.201 8.604 -1.696 1.00 0.00 H new ATOM 0 HA CYS A 1 2.190 6.869 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.302 6.744 -0.825 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.405 5.262 -1.755 1.00 0.00 H new ATOM 11 N CYS A 2 0.312 5.081 -3.497 1.00 0.00 N ATOM 12 CA CYS A 2 -0.988 4.366 -3.611 1.00 0.00 C ATOM 13 C CYS A 2 -1.763 4.460 -2.297 1.00 0.00 C ATOM 14 O CYS A 2 -1.241 4.876 -1.281 1.00 0.00 O ATOM 15 CB CYS A 2 -0.620 2.913 -3.915 1.00 0.00 C ATOM 16 SG CYS A 2 0.658 2.360 -2.758 1.00 0.00 S ATOM 0 H CYS A 2 1.122 4.567 -3.844 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.625 4.794 -4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.502 2.278 -3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.261 2.824 -4.940 1.00 0.00 H new ATOM 21 N ASN A 3 -3.006 4.076 -2.314 1.00 0.00 N ATOM 22 CA ASN A 3 -3.827 4.140 -1.071 1.00 0.00 C ATOM 23 C ASN A 3 -3.527 2.933 -0.177 1.00 0.00 C ATOM 24 O ASN A 3 -3.602 1.797 -0.605 1.00 0.00 O ATOM 25 CB ASN A 3 -5.278 4.107 -1.550 1.00 0.00 C ATOM 26 CG ASN A 3 -5.993 5.382 -1.096 1.00 0.00 C ATOM 27 OD1 ASN A 3 -5.796 6.437 -1.664 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.819 5.328 -0.086 1.00 0.00 N ATOM 0 H ASN A 3 -3.493 3.719 -3.136 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.615 5.032 -0.482 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.312 4.025 -2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.785 3.230 -1.148 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -7.299 6.172 0.226 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.984 4.442 0.391 1.00 0.00 H new ATOM 35 N CYS A 4 -3.191 3.169 1.061 1.00 0.00 N ATOM 36 CA CYS A 4 -2.889 2.037 1.982 1.00 0.00 C ATOM 37 C CYS A 4 -4.133 1.166 2.171 1.00 0.00 C ATOM 38 O CYS A 4 -4.061 0.063 2.675 1.00 0.00 O ATOM 39 CB CYS A 4 -2.495 2.699 3.303 1.00 0.00 C ATOM 40 SG CYS A 4 -0.783 3.274 3.203 1.00 0.00 S ATOM 0 H CYS A 4 -3.112 4.098 1.475 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.101 1.389 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.159 3.537 3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.604 1.990 4.124 1.00 0.00 H new ATOM 45 N SER A 5 -5.274 1.656 1.771 1.00 0.00 N ATOM 46 CA SER A 5 -6.525 0.860 1.929 1.00 0.00 C ATOM 47 C SER A 5 -6.325 -0.561 1.398 1.00 0.00 C ATOM 48 O SER A 5 -6.944 -1.498 1.861 1.00 0.00 O ATOM 49 CB SER A 5 -7.572 1.601 1.098 1.00 0.00 C ATOM 50 OG SER A 5 -7.111 1.720 -0.242 1.00 0.00 O ATOM 0 H SER A 5 -5.395 2.573 1.341 1.00 0.00 H new ATOM 0 HA SER A 5 -6.823 0.766 2.973 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.520 1.063 1.122 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.756 2.589 1.521 1.00 0.00 H new ATOM 0 HG SER A 5 -7.781 2.193 -0.778 1.00 0.00 H new ATOM 56 N SER A 6 -5.469 -0.730 0.428 1.00 0.00 N ATOM 57 CA SER A 6 -5.237 -2.093 -0.130 1.00 0.00 C ATOM 58 C SER A 6 -3.889 -2.643 0.337 1.00 0.00 C ATOM 59 O SER A 6 -2.864 -2.003 0.198 1.00 0.00 O ATOM 60 CB SER A 6 -5.239 -1.910 -1.645 1.00 0.00 C ATOM 61 OG SER A 6 -5.920 -3.002 -2.249 1.00 0.00 O ATOM 0 H SER A 6 -4.921 0.015 -0.002 1.00 0.00 H new ATOM 0 HA SER A 6 -5.998 -2.801 0.199 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.727 -0.972 -1.909 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.216 -1.853 -2.017 1.00 0.00 H new ATOM 0 HG SER A 6 -5.925 -2.887 -3.222 1.00 0.00 H new ATOM 67 N LYS A 7 -3.881 -3.829 0.879 1.00 0.00 N ATOM 68 CA LYS A 7 -2.596 -4.425 1.342 1.00 0.00 C ATOM 69 C LYS A 7 -1.586 -4.407 0.196 1.00 0.00 C ATOM 70 O LYS A 7 -0.390 -4.387 0.405 1.00 0.00 O ATOM 71 CB LYS A 7 -2.944 -5.858 1.740 1.00 0.00 C ATOM 72 CG LYS A 7 -3.648 -5.851 3.097 1.00 0.00 C ATOM 73 CD LYS A 7 -4.842 -6.807 3.060 1.00 0.00 C ATOM 74 CE LYS A 7 -5.389 -6.996 4.476 1.00 0.00 C ATOM 75 NZ LYS A 7 -4.378 -7.842 5.168 1.00 0.00 N ATOM 0 H LYS A 7 -4.707 -4.411 1.021 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.151 -3.878 2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.588 -6.310 0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.039 -6.463 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.952 -6.152 3.881 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.984 -4.843 3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.620 -6.409 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.539 -7.768 2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.516 -6.039 4.982 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.365 -7.480 4.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.858 -8.613 5.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.723 -8.243 4.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.846 -7.261 5.847 1.00 0.00 H new ATOM 89 N TRP A 8 -2.065 -4.398 -1.018 1.00 0.00 N ATOM 90 CA TRP A 8 -1.140 -4.362 -2.183 1.00 0.00 C ATOM 91 C TRP A 8 -0.289 -3.097 -2.110 1.00 0.00 C ATOM 92 O TRP A 8 0.920 -3.140 -2.217 1.00 0.00 O ATOM 93 CB TRP A 8 -2.054 -4.327 -3.409 1.00 0.00 C ATOM 94 CG TRP A 8 -1.264 -3.926 -4.615 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.697 -4.787 -5.491 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.948 -2.586 -5.095 1.00 0.00 C ATOM 97 NE1 TRP A 8 -0.053 -4.061 -6.477 1.00 0.00 N ATOM 98 CE2 TRP A 8 -0.177 -2.701 -6.276 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.250 -1.294 -4.624 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.278 -1.576 -6.965 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.794 -0.160 -5.316 1.00 0.00 C ATOM 102 CH2 TRP A 8 -0.032 -0.302 -6.484 1.00 0.00 C ATOM 0 H TRP A 8 -3.058 -4.414 -1.252 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.460 -5.213 -2.213 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.505 -5.307 -3.567 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.870 -3.623 -3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.740 -5.864 -5.431 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.452 -4.480 -7.258 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.836 -1.174 -3.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.866 -1.690 -7.864 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.032 0.827 -4.946 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.315 0.574 -7.012 1.00 0.00 H new ATOM 113 N CYS A 9 -0.915 -1.972 -1.914 1.00 0.00 N ATOM 114 CA CYS A 9 -0.149 -0.698 -1.819 1.00 0.00 C ATOM 115 C CYS A 9 0.904 -0.811 -0.720 1.00 0.00 C ATOM 116 O CYS A 9 2.077 -0.583 -0.935 1.00 0.00 O ATOM 117 CB CYS A 9 -1.190 0.358 -1.447 1.00 0.00 C ATOM 118 SG CYS A 9 -0.358 1.921 -1.070 1.00 0.00 S ATOM 0 H CYS A 9 -1.926 -1.879 -1.815 1.00 0.00 H new ATOM 0 HA CYS A 9 0.371 -0.452 -2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.892 0.497 -2.269 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.769 0.025 -0.586 1.00 0.00 H new ATOM 123 N ARG A 10 0.481 -1.161 0.461 1.00 0.00 N ATOM 124 CA ARG A 10 1.435 -1.293 1.594 1.00 0.00 C ATOM 125 C ARG A 10 2.525 -2.319 1.266 1.00 0.00 C ATOM 126 O ARG A 10 3.646 -2.212 1.723 1.00 0.00 O ATOM 127 CB ARG A 10 0.571 -1.774 2.758 1.00 0.00 C ATOM 128 CG ARG A 10 -0.378 -0.650 3.182 1.00 0.00 C ATOM 129 CD ARG A 10 -1.711 -1.249 3.632 1.00 0.00 C ATOM 130 NE ARG A 10 -1.365 -2.133 4.778 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.276 -2.899 5.316 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.494 -2.899 4.846 1.00 0.00 N ATOM 133 NH2 ARG A 10 -1.969 -3.667 6.325 1.00 0.00 N ATOM 0 H ARG A 10 -0.492 -1.363 0.691 1.00 0.00 H new ATOM 0 HA ARG A 10 1.952 -0.360 1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.001 -2.655 2.463 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.202 -2.069 3.597 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.065 -0.072 3.993 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.538 0.038 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.413 -0.471 3.931 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.183 -1.812 2.827 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.413 -2.141 5.145 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.736 -2.300 4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.203 -3.498 5.268 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.018 -3.669 6.693 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.680 -4.265 6.745 1.00 0.00 H new ATOM 147 N ASP A 11 2.212 -3.314 0.481 1.00 0.00 N ATOM 148 CA ASP A 11 3.239 -4.340 0.134 1.00 0.00 C ATOM 149 C ASP A 11 4.006 -3.921 -1.124 1.00 0.00 C ATOM 150 O ASP A 11 5.220 -3.887 -1.141 1.00 0.00 O ATOM 151 CB ASP A 11 2.451 -5.623 -0.125 1.00 0.00 C ATOM 152 CG ASP A 11 2.293 -6.400 1.183 1.00 0.00 C ATOM 153 OD1 ASP A 11 2.332 -5.773 2.229 1.00 0.00 O ATOM 154 OD2 ASP A 11 2.134 -7.607 1.116 1.00 0.00 O ATOM 0 H ASP A 11 1.292 -3.461 0.065 1.00 0.00 H new ATOM 0 HA ASP A 11 3.975 -4.467 0.928 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.471 -5.383 -0.538 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.967 -6.236 -0.864 1.00 0.00 H new ATOM 159 N HIS A 12 3.304 -3.605 -2.178 1.00 0.00 N ATOM 160 CA HIS A 12 3.990 -3.192 -3.436 1.00 0.00 C ATOM 161 C HIS A 12 4.691 -1.845 -3.240 1.00 0.00 C ATOM 162 O HIS A 12 5.413 -1.380 -4.099 1.00 0.00 O ATOM 163 CB HIS A 12 2.875 -3.069 -4.475 1.00 0.00 C ATOM 164 CG HIS A 12 2.674 -4.395 -5.156 1.00 0.00 C ATOM 165 ND1 HIS A 12 2.706 -4.529 -6.535 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.433 -5.654 -4.662 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.489 -5.826 -6.821 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.317 -6.556 -5.716 1.00 0.00 N ATOM 0 H HIS A 12 2.285 -3.615 -2.223 1.00 0.00 H new ATOM 0 HA HIS A 12 4.755 -3.906 -3.741 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.950 -2.751 -3.995 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.131 -2.306 -5.210 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.347 -5.906 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.458 -6.228 -7.823 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.139 -7.559 -5.657 1.00 0.00 H new ATOM 176 N SER A 13 4.481 -1.214 -2.118 1.00 0.00 N ATOM 177 CA SER A 13 5.133 0.103 -1.872 1.00 0.00 C ATOM 178 C SER A 13 5.594 0.204 -0.416 1.00 0.00 C ATOM 179 O SER A 13 5.318 -0.659 0.394 1.00 0.00 O ATOM 180 CB SER A 13 4.047 1.138 -2.162 1.00 0.00 C ATOM 181 OG SER A 13 3.020 0.539 -2.941 1.00 0.00 O ATOM 0 H SER A 13 3.887 -1.553 -1.361 1.00 0.00 H new ATOM 0 HA SER A 13 6.016 0.250 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.634 1.520 -1.228 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.473 1.989 -2.694 1.00 0.00 H new ATOM 0 HG SER A 13 2.207 0.455 -2.401 1.00 0.00 H new ATOM 187 N ARG A 14 6.291 1.253 -0.076 1.00 0.00 N ATOM 188 CA ARG A 14 6.766 1.410 1.328 1.00 0.00 C ATOM 189 C ARG A 14 6.462 2.819 1.838 1.00 0.00 C ATOM 190 O ARG A 14 7.147 3.343 2.695 1.00 0.00 O ATOM 191 CB ARG A 14 8.271 1.171 1.270 1.00 0.00 C ATOM 192 CG ARG A 14 8.878 1.981 0.129 1.00 0.00 C ATOM 193 CD ARG A 14 10.348 1.600 -0.012 1.00 0.00 C ATOM 194 NE ARG A 14 10.364 0.488 -1.001 1.00 0.00 N ATOM 195 CZ ARG A 14 10.172 0.733 -2.269 1.00 0.00 C ATOM 196 NH1 ARG A 14 9.982 1.958 -2.680 1.00 0.00 N ATOM 197 NH2 ARG A 14 10.172 -0.248 -3.129 1.00 0.00 N ATOM 0 H ARG A 14 6.552 2.008 -0.710 1.00 0.00 H new ATOM 0 HA ARG A 14 6.272 0.716 2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.731 1.457 2.216 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.475 0.110 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.345 1.782 -0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.782 3.048 0.330 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.943 2.445 -0.358 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.768 1.285 0.943 1.00 0.00 H new ATOM 0 HE ARG A 14 10.526 -0.469 -0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.983 2.727 -2.010 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.832 2.146 -3.671 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.322 -1.205 -2.811 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.022 -0.058 -4.120 1.00 0.00 H new ATOM 211 N CYS A 15 5.435 3.436 1.321 1.00 0.00 N ATOM 212 CA CYS A 15 5.081 4.810 1.779 1.00 0.00 C ATOM 213 C CYS A 15 4.212 4.732 3.037 1.00 0.00 C ATOM 214 O CYS A 15 4.258 5.595 3.892 1.00 0.00 O ATOM 215 CB CYS A 15 4.293 5.425 0.623 1.00 0.00 C ATOM 216 SG CYS A 15 5.321 5.445 -0.866 1.00 0.00 S ATOM 0 H CYS A 15 4.825 3.048 0.601 1.00 0.00 H new ATOM 0 HA CYS A 15 5.960 5.403 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.384 4.851 0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.984 6.439 0.878 1.00 0.00 H new ATOM 221 N CYS A 16 3.419 3.702 3.154 1.00 0.00 N ATOM 222 CA CYS A 16 2.545 3.564 4.354 1.00 0.00 C ATOM 223 C CYS A 16 3.389 3.595 5.632 1.00 0.00 C ATOM 224 O CYS A 16 3.990 2.608 6.007 1.00 0.00 O ATOM 225 CB CYS A 16 1.866 2.203 4.192 1.00 0.00 C ATOM 226 SG CYS A 16 0.143 2.325 4.727 1.00 0.00 S ATOM 0 H CYS A 16 3.338 2.950 2.470 1.00 0.00 H new ATOM 0 HA CYS A 16 1.821 4.375 4.434 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.913 1.882 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.389 1.450 4.782 1.00 0.00 H new HETATM 231 N NH2 A 17 3.460 4.700 6.322 1.00 0.00 N TER 234 NH2 A 17