USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= -1.5! C(o=-1.5!,f=-5.6!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -134:sc=-0.00614 (180deg=-0.19) USER MOD Single : A 12 HIS : no HD1:sc= -9.54! C(o=-9.5!,f=-9.4!) USER MOD Single : A 13 SER OG : rot 49:sc= -0.647 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.308 5.017 -3.682 1.00 0.00 N ATOM 12 CA CYS A 2 -0.895 4.149 -3.529 1.00 0.00 C ATOM 13 C CYS A 2 -1.635 4.502 -2.236 1.00 0.00 C ATOM 14 O CYS A 2 -1.294 5.445 -1.551 1.00 0.00 O ATOM 15 CB CYS A 2 -0.357 2.718 -3.472 1.00 0.00 C ATOM 16 SG CYS A 2 0.858 2.575 -2.137 1.00 0.00 S ATOM 0 HA CYS A 2 -1.604 4.278 -4.347 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.176 2.018 -3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.102 2.454 -4.425 1.00 0.00 H new ATOM 21 N ASN A 3 -2.650 3.754 -1.899 1.00 0.00 N ATOM 22 CA ASN A 3 -3.412 4.053 -0.652 1.00 0.00 C ATOM 23 C ASN A 3 -3.284 2.893 0.340 1.00 0.00 C ATOM 24 O ASN A 3 -3.449 1.741 -0.009 1.00 0.00 O ATOM 25 CB ASN A 3 -4.866 4.218 -1.102 1.00 0.00 C ATOM 26 CG ASN A 3 -5.225 3.122 -2.109 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.612 3.016 -3.153 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.199 2.297 -1.839 1.00 0.00 N ATOM 0 H ASN A 3 -2.984 2.951 -2.431 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.040 4.944 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.531 4.165 -0.240 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.007 5.200 -1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.445 1.564 -2.504 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.714 2.385 -0.963 1.00 0.00 H new ATOM 35 N CYS A 4 -2.994 3.193 1.578 1.00 0.00 N ATOM 36 CA CYS A 4 -2.857 2.112 2.596 1.00 0.00 C ATOM 37 C CYS A 4 -4.152 1.297 2.681 1.00 0.00 C ATOM 38 O CYS A 4 -4.182 0.222 3.245 1.00 0.00 O ATOM 39 CB CYS A 4 -2.591 2.841 3.914 1.00 0.00 C ATOM 40 SG CYS A 4 -0.827 3.226 4.045 1.00 0.00 S ATOM 0 H CYS A 4 -2.846 4.140 1.928 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.059 1.411 2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.179 3.758 3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.902 2.221 4.754 1.00 0.00 H new ATOM 45 N SER A 5 -5.221 1.795 2.124 1.00 0.00 N ATOM 46 CA SER A 5 -6.503 1.036 2.177 1.00 0.00 C ATOM 47 C SER A 5 -6.369 -0.265 1.380 1.00 0.00 C ATOM 48 O SER A 5 -7.174 -1.167 1.505 1.00 0.00 O ATOM 49 CB SER A 5 -7.540 1.958 1.537 1.00 0.00 C ATOM 50 OG SER A 5 -8.793 1.769 2.179 1.00 0.00 O ATOM 0 H SER A 5 -5.263 2.690 1.637 1.00 0.00 H new ATOM 0 HA SER A 5 -6.783 0.762 3.194 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.225 2.998 1.627 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.627 1.743 0.472 1.00 0.00 H new ATOM 0 HG SER A 5 -9.461 2.360 1.773 1.00 0.00 H new ATOM 56 N SER A 6 -5.354 -0.368 0.565 1.00 0.00 N ATOM 57 CA SER A 6 -5.160 -1.611 -0.237 1.00 0.00 C ATOM 58 C SER A 6 -3.908 -2.351 0.229 1.00 0.00 C ATOM 59 O SER A 6 -2.816 -1.817 0.219 1.00 0.00 O ATOM 60 CB SER A 6 -4.990 -1.136 -1.678 1.00 0.00 C ATOM 61 OG SER A 6 -5.845 -1.894 -2.525 1.00 0.00 O ATOM 0 H SER A 6 -4.650 0.356 0.420 1.00 0.00 H new ATOM 0 HA SER A 6 -5.997 -2.301 -0.131 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.230 -0.075 -1.754 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.952 -1.252 -1.991 1.00 0.00 H new ATOM 0 HG SER A 6 -5.740 -1.591 -3.451 1.00 0.00 H new ATOM 67 N LYS A 7 -4.057 -3.580 0.632 1.00 0.00 N ATOM 68 CA LYS A 7 -2.879 -4.364 1.095 1.00 0.00 C ATOM 69 C LYS A 7 -1.767 -4.302 0.045 1.00 0.00 C ATOM 70 O LYS A 7 -0.601 -4.184 0.367 1.00 0.00 O ATOM 71 CB LYS A 7 -3.398 -5.792 1.248 1.00 0.00 C ATOM 72 CG LYS A 7 -4.399 -5.850 2.403 1.00 0.00 C ATOM 73 CD LYS A 7 -4.542 -7.295 2.884 1.00 0.00 C ATOM 74 CE LYS A 7 -5.925 -7.491 3.512 1.00 0.00 C ATOM 75 NZ LYS A 7 -6.846 -7.672 2.356 1.00 0.00 N ATOM 0 H LYS A 7 -4.947 -4.078 0.661 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.459 -3.982 2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.874 -6.118 0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.569 -6.473 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.062 -5.215 3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.366 -5.466 2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.410 -7.982 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.764 -7.526 3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.941 -8.360 4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.211 -6.629 4.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.694 -7.086 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.364 -7.385 1.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.124 -8.672 2.287 1.00 0.00 H new ATOM 89 N TRP A 8 -2.120 -4.373 -1.211 1.00 0.00 N ATOM 90 CA TRP A 8 -1.083 -4.307 -2.278 1.00 0.00 C ATOM 91 C TRP A 8 -0.209 -3.073 -2.062 1.00 0.00 C ATOM 92 O TRP A 8 0.998 -3.164 -1.957 1.00 0.00 O ATOM 93 CB TRP A 8 -1.862 -4.194 -3.589 1.00 0.00 C ATOM 94 CG TRP A 8 -0.925 -3.815 -4.692 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.182 -4.686 -5.413 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.620 -2.489 -5.212 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.563 -3.978 -6.339 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.326 -2.620 -6.255 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.068 -1.198 -4.882 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.812 -1.509 -6.948 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.581 -0.077 -5.576 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.357 -0.233 -6.607 1.00 0.00 C ATOM 0 H TRP A 8 -3.079 -4.474 -1.542 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.425 -5.176 -2.279 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.348 -5.142 -3.819 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.650 -3.447 -3.493 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.172 -5.759 -5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.208 -4.406 -7.003 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.791 -1.067 -4.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.534 -1.635 -7.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.931 0.910 -5.314 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.727 0.632 -7.137 1.00 0.00 H new ATOM 113 N CYS A 9 -0.813 -1.919 -1.975 1.00 0.00 N ATOM 114 CA CYS A 9 -0.016 -0.682 -1.744 1.00 0.00 C ATOM 115 C CYS A 9 1.006 -0.949 -0.643 1.00 0.00 C ATOM 116 O CYS A 9 2.190 -0.732 -0.804 1.00 0.00 O ATOM 117 CB CYS A 9 -1.036 0.356 -1.281 1.00 0.00 C ATOM 118 SG CYS A 9 -0.180 1.795 -0.588 1.00 0.00 S ATOM 0 H CYS A 9 -1.820 -1.780 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 9 0.527 -0.350 -2.629 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.662 0.663 -2.119 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.697 -0.080 -0.532 1.00 0.00 H new ATOM 123 N ARG A 10 0.543 -1.426 0.475 1.00 0.00 N ATOM 124 CA ARG A 10 1.458 -1.726 1.607 1.00 0.00 C ATOM 125 C ARG A 10 2.503 -2.768 1.192 1.00 0.00 C ATOM 126 O ARG A 10 3.624 -2.753 1.660 1.00 0.00 O ATOM 127 CB ARG A 10 0.539 -2.288 2.688 1.00 0.00 C ATOM 128 CG ARG A 10 -0.322 -1.162 3.256 1.00 0.00 C ATOM 129 CD ARG A 10 -1.747 -1.671 3.483 1.00 0.00 C ATOM 130 NE ARG A 10 -1.681 -2.470 4.738 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.773 -2.963 5.259 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.926 -2.763 4.677 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.713 -3.657 6.361 1.00 0.00 N ATOM 0 H ARG A 10 -0.441 -1.623 0.655 1.00 0.00 H new ATOM 0 HA ARG A 10 2.013 -0.850 1.943 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.095 -3.071 2.271 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.130 -2.745 3.482 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.101 -0.805 4.195 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.332 -0.316 2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.450 -0.844 3.580 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.085 -2.281 2.645 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.782 -2.633 5.191 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.975 -2.221 3.814 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.777 -3.149 5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.814 -3.815 6.816 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.565 -4.042 6.768 1.00 0.00 H new ATOM 147 N ASP A 11 2.144 -3.676 0.326 1.00 0.00 N ATOM 148 CA ASP A 11 3.119 -4.719 -0.108 1.00 0.00 C ATOM 149 C ASP A 11 3.774 -4.324 -1.435 1.00 0.00 C ATOM 150 O ASP A 11 4.500 -5.093 -2.030 1.00 0.00 O ATOM 151 CB ASP A 11 2.286 -5.990 -0.280 1.00 0.00 C ATOM 152 CG ASP A 11 2.928 -7.130 0.511 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.002 -7.016 1.724 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.334 -8.100 -0.109 1.00 0.00 O ATOM 0 H ASP A 11 1.219 -3.742 -0.100 1.00 0.00 H new ATOM 0 HA ASP A 11 3.926 -4.851 0.613 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.267 -5.820 0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.222 -6.256 -1.335 1.00 0.00 H new ATOM 159 N HIS A 12 3.525 -3.132 -1.902 1.00 0.00 N ATOM 160 CA HIS A 12 4.139 -2.697 -3.189 1.00 0.00 C ATOM 161 C HIS A 12 4.709 -1.282 -3.053 1.00 0.00 C ATOM 162 O HIS A 12 4.883 -0.576 -4.026 1.00 0.00 O ATOM 163 CB HIS A 12 2.996 -2.722 -4.203 1.00 0.00 C ATOM 164 CG HIS A 12 2.802 -4.131 -4.693 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.221 -4.543 -5.949 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.237 -5.236 -4.106 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.906 -5.845 -6.074 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.305 -6.317 -4.980 1.00 0.00 N ATOM 0 H HIS A 12 2.925 -2.442 -1.450 1.00 0.00 H new ATOM 0 HA HIS A 12 4.964 -3.342 -3.491 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.078 -2.354 -3.744 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.221 -2.061 -5.040 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.805 -5.262 -3.116 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.114 -6.437 -6.953 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.968 -7.266 -4.819 1.00 0.00 H new ATOM 176 N SER A 13 5.003 -0.866 -1.852 1.00 0.00 N ATOM 177 CA SER A 13 5.564 0.502 -1.652 1.00 0.00 C ATOM 178 C SER A 13 5.744 0.786 -0.158 1.00 0.00 C ATOM 179 O SER A 13 4.945 0.380 0.662 1.00 0.00 O ATOM 180 CB SER A 13 4.528 1.448 -2.258 1.00 0.00 C ATOM 181 OG SER A 13 3.238 0.862 -2.150 1.00 0.00 O ATOM 0 H SER A 13 4.879 -1.413 -1.000 1.00 0.00 H new ATOM 0 HA SER A 13 6.543 0.619 -2.117 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.549 2.408 -1.741 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.765 1.644 -3.304 1.00 0.00 H new ATOM 0 HG SER A 13 3.099 0.543 -1.234 1.00 0.00 H new ATOM 187 N ARG A 14 6.790 1.478 0.203 1.00 0.00 N ATOM 188 CA ARG A 14 7.024 1.784 1.645 1.00 0.00 C ATOM 189 C ARG A 14 6.085 2.899 2.114 1.00 0.00 C ATOM 190 O ARG A 14 6.132 3.325 3.250 1.00 0.00 O ATOM 191 CB ARG A 14 8.479 2.246 1.720 1.00 0.00 C ATOM 192 CG ARG A 14 9.405 1.029 1.683 1.00 0.00 C ATOM 193 CD ARG A 14 10.575 1.307 0.737 1.00 0.00 C ATOM 194 NE ARG A 14 11.222 2.535 1.276 1.00 0.00 N ATOM 195 CZ ARG A 14 12.423 2.870 0.889 1.00 0.00 C ATOM 196 NH1 ARG A 14 13.066 2.126 0.029 1.00 0.00 N ATOM 197 NH2 ARG A 14 12.984 3.948 1.361 1.00 0.00 N ATOM 0 H ARG A 14 7.494 1.845 -0.438 1.00 0.00 H new ATOM 0 HA ARG A 14 6.834 0.921 2.283 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.703 2.912 0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.644 2.814 2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.777 0.811 2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.854 0.150 1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.273 0.470 0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.229 1.459 -0.285 1.00 0.00 H new ATOM 0 HE ARG A 14 10.725 3.117 1.950 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.630 1.282 -0.341 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.004 2.389 -0.272 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.485 4.530 2.033 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.922 4.209 1.058 1.00 0.00 H new ATOM 211 N CYS A 15 5.234 3.375 1.248 1.00 0.00 N ATOM 212 CA CYS A 15 4.296 4.465 1.647 1.00 0.00 C ATOM 213 C CYS A 15 3.713 4.186 3.036 1.00 0.00 C ATOM 214 O CYS A 15 3.926 4.935 3.969 1.00 0.00 O ATOM 215 CB CYS A 15 3.192 4.449 0.588 1.00 0.00 C ATOM 216 SG CYS A 15 2.971 6.118 -0.077 1.00 0.00 S ATOM 0 H CYS A 15 5.146 3.058 0.282 1.00 0.00 H new ATOM 0 HA CYS A 15 4.793 5.434 1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.452 3.758 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.259 4.093 1.025 1.00 0.00 H new ATOM 0 HG CYS A 15 2.035 6.105 -0.979 1.00 0.00 H new ATOM 221 N CYS A 16 2.979 3.117 3.182 1.00 0.00 N ATOM 222 CA CYS A 16 2.384 2.796 4.512 1.00 0.00 C ATOM 223 C CYS A 16 3.489 2.629 5.559 1.00 0.00 C ATOM 224 O CYS A 16 4.623 3.002 5.334 1.00 0.00 O ATOM 225 CB CYS A 16 1.635 1.480 4.305 1.00 0.00 C ATOM 226 SG CYS A 16 -0.035 1.625 4.990 1.00 0.00 S ATOM 0 H CYS A 16 2.765 2.452 2.439 1.00 0.00 H new ATOM 0 HA CYS A 16 1.724 3.586 4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.585 1.240 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.170 0.664 4.791 1.00 0.00 H new