USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 Set 1.1: A 3 CYS SG : rot 49:sc= 3.23 USER MOD Set 1.2: A 6 CYS SG : rot -53:sc= -2.15! USER MOD Set 1.3: A 11 HIS : no HD1:sc= -1.05 K(o=0.085,f=-14!) USER MOD Set 1.4: A 16 CYS SG : rot 129:sc= 0.0531! USER MOD Single : A 5 LYS NZ :NH3+ -118:sc= -0.0767 (180deg=-0.727) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0281 X(o=-0.028,f=-0.028) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N GLY A 2 3.701 -7.444 -11.707 1.00 0.00 N ATOM 26 CA GLY A 2 2.686 -7.363 -10.646 1.00 0.00 C ATOM 27 C GLY A 2 3.158 -6.553 -9.439 1.00 0.00 C ATOM 28 O GLY A 2 4.187 -5.889 -9.521 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.780 -6.911 -11.050 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.423 -8.370 -10.322 1.00 0.00 H new ATOM 32 N CYS A 3 2.440 -6.612 -8.312 1.00 0.00 N ATOM 33 CA CYS A 3 2.867 -5.969 -7.069 1.00 0.00 C ATOM 34 C CYS A 3 4.188 -6.556 -6.558 1.00 0.00 C ATOM 35 O CYS A 3 4.348 -7.773 -6.391 1.00 0.00 O ATOM 36 CB CYS A 3 1.712 -5.988 -6.059 1.00 0.00 C ATOM 37 SG CYS A 3 2.072 -5.039 -4.561 1.00 0.00 S ATOM 0 H CYS A 3 1.550 -7.105 -8.238 1.00 0.00 H new ATOM 0 HA CYS A 3 3.097 -4.919 -7.248 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.816 -5.586 -6.532 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.492 -7.020 -5.785 1.00 0.00 H new ATOM 0 HG CYS A 3 2.534 -3.869 -4.889 1.00 0.00 H new ATOM 42 N TRP A 4 5.133 -5.647 -6.327 1.00 0.00 N ATOM 43 CA TRP A 4 6.443 -5.902 -5.727 1.00 0.00 C ATOM 44 C TRP A 4 6.389 -5.782 -4.201 1.00 0.00 C ATOM 45 O TRP A 4 7.351 -6.111 -3.509 1.00 0.00 O ATOM 46 CB TRP A 4 7.463 -4.899 -6.285 1.00 0.00 C ATOM 47 CG TRP A 4 7.491 -4.702 -7.768 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.191 -5.628 -8.705 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.793 -3.478 -8.505 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.261 -5.059 -9.959 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.646 -3.738 -9.901 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.160 -2.168 -8.132 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.872 -2.757 -10.875 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.394 -1.173 -9.102 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.250 -1.465 -10.470 1.00 0.00 C ATOM 0 H TRP A 4 5.000 -4.664 -6.565 1.00 0.00 H new ATOM 0 HA TRP A 4 6.742 -6.920 -5.977 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.274 -3.932 -5.820 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.456 -5.217 -5.968 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.935 -6.658 -8.503 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.053 -5.556 -10.825 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.263 -1.923 -7.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.757 -2.990 -11.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.686 -0.180 -8.793 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.430 -0.698 -11.209 1.00 0.00 H new ATOM 66 N LYS A 5 5.294 -5.240 -3.662 1.00 0.00 N ATOM 67 CA LYS A 5 5.125 -4.932 -2.241 1.00 0.00 C ATOM 68 C LYS A 5 4.585 -6.152 -1.503 1.00 0.00 C ATOM 69 O LYS A 5 5.255 -6.723 -0.638 1.00 0.00 O ATOM 70 CB LYS A 5 4.188 -3.721 -2.092 1.00 0.00 C ATOM 71 CG LYS A 5 4.460 -2.518 -3.007 1.00 0.00 C ATOM 72 CD LYS A 5 5.754 -1.796 -2.632 1.00 0.00 C ATOM 73 CE LYS A 5 6.951 -2.099 -3.541 1.00 0.00 C ATOM 74 NZ LYS A 5 7.971 -2.957 -2.893 1.00 0.00 N ATOM 0 H LYS A 5 4.476 -4.996 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 5 6.088 -4.678 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.167 -4.058 -2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.236 -3.379 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.520 -2.855 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.625 -1.820 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.570 -0.722 -2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.018 -2.062 -1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.596 -2.589 -4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.415 -1.161 -3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.870 -2.438 -2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.650 -3.218 -1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.110 -3.819 -3.459 1.00 0.00 H new ATOM 88 N CYS A 6 3.401 -6.576 -1.930 1.00 0.00 N ATOM 89 CA CYS A 6 2.621 -7.662 -1.355 1.00 0.00 C ATOM 90 C CYS A 6 2.727 -8.969 -2.177 1.00 0.00 C ATOM 91 O CYS A 6 2.861 -10.051 -1.607 1.00 0.00 O ATOM 92 CB CYS A 6 1.199 -7.111 -1.168 1.00 0.00 C ATOM 93 SG CYS A 6 0.362 -6.835 -2.761 1.00 0.00 S ATOM 0 H CYS A 6 2.936 -6.147 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 6 3.008 -7.976 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.615 -7.809 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.243 -6.173 -0.614 1.00 0.00 H new ATOM 0 HG CYS A 6 1.109 -6.089 -3.520 1.00 0.00 H new ATOM 98 N GLY A 7 2.726 -8.868 -3.511 1.00 0.00 N ATOM 99 CA GLY A 7 2.747 -10.014 -4.431 1.00 0.00 C ATOM 100 C GLY A 7 1.450 -10.255 -5.222 1.00 0.00 C ATOM 101 O GLY A 7 1.274 -11.335 -5.785 1.00 0.00 O ATOM 0 H GLY A 7 2.710 -7.969 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.563 -9.873 -5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.974 -10.913 -3.858 1.00 0.00 H new ATOM 105 N LYS A 8 0.540 -9.277 -5.268 1.00 0.00 N ATOM 106 CA LYS A 8 -0.705 -9.250 -6.064 1.00 0.00 C ATOM 107 C LYS A 8 -0.517 -8.591 -7.425 1.00 0.00 C ATOM 108 O LYS A 8 -0.413 -7.377 -7.564 1.00 0.00 O ATOM 109 CB LYS A 8 -1.765 -8.519 -5.223 1.00 0.00 C ATOM 110 CG LYS A 8 -2.369 -9.375 -4.089 1.00 0.00 C ATOM 111 CD LYS A 8 -2.941 -8.491 -2.963 1.00 0.00 C ATOM 112 CE LYS A 8 -3.213 -9.244 -1.650 1.00 0.00 C ATOM 113 NZ LYS A 8 -3.068 -8.351 -0.467 1.00 0.00 N ATOM 0 H LYS A 8 0.655 -8.426 -4.718 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.022 -10.269 -6.284 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.317 -7.625 -4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.569 -8.186 -5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.158 -10.011 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.603 -10.036 -3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.243 -7.677 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.870 -8.037 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.220 -9.661 -1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.522 -10.083 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.258 -8.891 0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.100 -7.973 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.745 -7.565 -0.541 1.00 0.00 H new ATOM 127 N GLU A 9 -0.553 -9.416 -8.460 1.00 0.00 N ATOM 128 CA GLU A 9 -0.528 -9.030 -9.872 1.00 0.00 C ATOM 129 C GLU A 9 -1.596 -8.062 -10.326 1.00 0.00 C ATOM 130 O GLU A 9 -1.439 -7.350 -11.320 1.00 0.00 O ATOM 131 CB GLU A 9 -0.646 -10.313 -10.681 1.00 0.00 C ATOM 132 CG GLU A 9 0.713 -11.012 -10.749 1.00 0.00 C ATOM 133 CD GLU A 9 0.648 -12.460 -11.224 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.019 -12.793 -12.233 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.320 -13.308 -10.598 1.00 0.00 O ATOM 0 H GLU A 9 -0.603 -10.427 -8.337 1.00 0.00 H new ATOM 0 HA GLU A 9 0.405 -8.487 -10.026 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.383 -10.974 -10.225 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.000 -10.088 -11.687 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.365 -10.451 -11.419 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.172 -10.986 -9.761 1.00 0.00 H new ATOM 142 N GLY A 10 -2.656 -7.982 -9.547 1.00 0.00 N ATOM 143 CA GLY A 10 -3.761 -7.101 -9.800 1.00 0.00 C ATOM 144 C GLY A 10 -3.437 -5.594 -9.763 1.00 0.00 C ATOM 145 O GLY A 10 -4.281 -4.784 -10.154 1.00 0.00 O ATOM 0 H GLY A 10 -2.768 -8.544 -8.703 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.176 -7.341 -10.779 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.540 -7.305 -9.065 1.00 0.00 H new ATOM 149 N HIS A 11 -2.239 -5.214 -9.299 1.00 0.00 N ATOM 150 CA HIS A 11 -1.764 -3.833 -9.167 1.00 0.00 C ATOM 151 C HIS A 11 -0.214 -3.755 -9.145 1.00 0.00 C ATOM 152 O HIS A 11 0.459 -4.638 -9.687 1.00 0.00 O ATOM 153 CB HIS A 11 -2.409 -3.242 -7.904 1.00 0.00 C ATOM 154 CG HIS A 11 -2.148 -4.010 -6.637 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.932 -4.972 -6.053 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.120 -3.765 -5.787 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.344 -5.332 -4.900 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.168 -4.685 -4.718 1.00 0.00 N ATOM 0 H HIS A 11 -1.543 -5.894 -8.992 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.060 -3.244 -10.035 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.048 -2.222 -7.773 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.486 -3.182 -8.059 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.380 -2.988 -5.909 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.757 -6.048 -4.205 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.478 -4.829 -3.981 1.00 0.00 H new ATOM 166 N GLN A 12 0.377 -2.708 -8.539 1.00 0.00 N ATOM 167 CA GLN A 12 1.827 -2.603 -8.353 1.00 0.00 C ATOM 168 C GLN A 12 2.269 -1.954 -7.039 1.00 0.00 C ATOM 169 O GLN A 12 3.064 -2.539 -6.310 1.00 0.00 O ATOM 170 CB GLN A 12 2.475 -1.875 -9.531 1.00 0.00 C ATOM 171 CG GLN A 12 3.981 -2.202 -9.564 1.00 0.00 C ATOM 172 CD GLN A 12 4.576 -1.901 -10.933 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.610 -2.766 -11.801 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.977 -0.681 -11.219 1.00 0.00 N ATOM 0 H GLN A 12 -0.142 -1.913 -8.166 1.00 0.00 H new ATOM 0 HA GLN A 12 2.172 -3.636 -8.304 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.004 -2.180 -10.466 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.326 -0.799 -9.435 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.500 -1.620 -8.802 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.134 -3.253 -9.321 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.952 0.045 -10.503 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.313 -0.461 -12.157 1.00 0.00 H new ATOM 183 N MET A 13 1.780 -0.743 -6.753 1.00 0.00 N ATOM 184 CA MET A 13 2.051 -0.001 -5.508 1.00 0.00 C ATOM 185 C MET A 13 0.886 0.932 -5.190 1.00 0.00 C ATOM 186 O MET A 13 0.264 0.773 -4.151 1.00 0.00 O ATOM 187 CB MET A 13 3.363 0.817 -5.585 1.00 0.00 C ATOM 188 CG MET A 13 4.621 -0.029 -5.818 1.00 0.00 C ATOM 189 SD MET A 13 6.198 0.864 -5.914 1.00 0.00 S ATOM 190 CE MET A 13 6.117 1.513 -7.602 1.00 0.00 C ATOM 0 H MET A 13 1.170 -0.236 -7.393 1.00 0.00 H new ATOM 0 HA MET A 13 2.166 -0.738 -4.714 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.276 1.547 -6.390 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.483 1.378 -4.658 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.693 -0.761 -5.013 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.489 -0.587 -6.745 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.018 2.088 -7.814 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.040 0.685 -8.307 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.244 2.157 -7.703 1.00 0.00 H new ATOM 200 N LYS A 14 0.497 1.812 -6.126 1.00 0.00 N ATOM 201 CA LYS A 14 -0.607 2.786 -5.988 1.00 0.00 C ATOM 202 C LYS A 14 -1.828 2.253 -5.241 1.00 0.00 C ATOM 203 O LYS A 14 -2.414 2.909 -4.391 1.00 0.00 O ATOM 204 CB LYS A 14 -1.159 3.118 -7.392 1.00 0.00 C ATOM 205 CG LYS A 14 -1.931 4.450 -7.427 1.00 0.00 C ATOM 206 CD LYS A 14 -3.254 4.371 -8.210 1.00 0.00 C ATOM 207 CE LYS A 14 -3.184 5.064 -9.572 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.359 4.729 -10.413 1.00 0.00 N ATOM 0 H LYS A 14 0.957 1.870 -7.035 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.173 3.625 -5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.333 3.163 -8.102 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.817 2.313 -7.719 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.141 4.766 -6.405 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.298 5.216 -7.874 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.523 3.325 -8.354 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.048 4.825 -7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.133 6.143 -9.430 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.270 4.766 -10.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.280 5.215 -11.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.393 3.701 -10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.229 5.036 -9.932 1.00 0.00 H new ATOM 222 N ASP A 15 -2.199 1.058 -5.667 1.00 0.00 N ATOM 223 CA ASP A 15 -3.457 0.358 -5.462 1.00 0.00 C ATOM 224 C ASP A 15 -3.284 -0.832 -4.501 1.00 0.00 C ATOM 225 O ASP A 15 -4.249 -1.533 -4.162 1.00 0.00 O ATOM 226 CB ASP A 15 -3.843 -0.140 -6.860 1.00 0.00 C ATOM 227 CG ASP A 15 -5.324 0.011 -7.240 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.230 -0.544 -6.569 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.624 0.682 -8.259 1.00 0.00 O ATOM 0 H ASP A 15 -1.558 0.494 -6.225 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.215 1.002 -5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.243 0.397 -7.595 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.574 -1.193 -6.937 1.00 0.00 H new ATOM 234 N CYS A 16 -2.035 -1.077 -4.084 1.00 0.00 N ATOM 235 CA CYS A 16 -1.752 -1.978 -3.000 1.00 0.00 C ATOM 236 C CYS A 16 -2.346 -1.384 -1.703 1.00 0.00 C ATOM 237 O CYS A 16 -2.664 -0.199 -1.610 1.00 0.00 O ATOM 238 CB CYS A 16 -0.234 -2.219 -2.965 1.00 0.00 C ATOM 239 SG CYS A 16 0.091 -3.757 -2.078 1.00 0.00 S ATOM 0 H CYS A 16 -1.207 -0.649 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.217 -2.956 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.162 -2.277 -3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.269 -1.386 -2.473 1.00 0.00 H new ATOM 0 HG CYS A 16 0.863 -4.518 -2.796 1.00 0.00 H new