USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 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 Set 1.1: A 13 SER OG : rot -105:sc= 0.811 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -1.13 USER MOD Single : A 3 ASN : amide:sc= -1.1 K(o=-1.1,f=-6.4!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -9.58! C(o=-9.6!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.568 5.004 -3.089 1.00 0.00 N ATOM 12 CA CYS A 2 -0.723 4.310 -3.357 1.00 0.00 C ATOM 13 C CYS A 2 -1.628 4.362 -2.126 1.00 0.00 C ATOM 14 O CYS A 2 -1.215 4.751 -1.052 1.00 0.00 O ATOM 15 CB CYS A 2 -0.346 2.862 -3.682 1.00 0.00 C ATOM 16 SG CYS A 2 0.723 2.198 -2.379 1.00 0.00 S ATOM 0 HA CYS A 2 -1.272 4.780 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.246 2.254 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.166 2.817 -4.643 1.00 0.00 H new ATOM 21 N ASN A 3 -2.861 3.974 -2.279 1.00 0.00 N ATOM 22 CA ASN A 3 -3.807 3.999 -1.126 1.00 0.00 C ATOM 23 C ASN A 3 -3.462 2.885 -0.135 1.00 0.00 C ATOM 24 O ASN A 3 -3.263 1.747 -0.510 1.00 0.00 O ATOM 25 CB ASN A 3 -5.187 3.762 -1.740 1.00 0.00 C ATOM 26 CG ASN A 3 -5.191 2.428 -2.489 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.312 2.162 -3.285 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.151 1.572 -2.268 1.00 0.00 N ATOM 0 H ASN A 3 -3.259 3.639 -3.156 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.762 4.939 -0.576 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.948 3.755 -0.959 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.438 4.575 -2.422 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.163 0.680 -2.763 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.889 1.795 -1.600 1.00 0.00 H new ATOM 35 N CYS A 4 -3.390 3.203 1.129 1.00 0.00 N ATOM 36 CA CYS A 4 -3.057 2.162 2.143 1.00 0.00 C ATOM 37 C CYS A 4 -4.285 1.298 2.450 1.00 0.00 C ATOM 38 O CYS A 4 -4.263 0.467 3.336 1.00 0.00 O ATOM 39 CB CYS A 4 -2.624 2.942 3.386 1.00 0.00 C ATOM 40 SG CYS A 4 -0.887 3.423 3.220 1.00 0.00 S ATOM 0 H CYS A 4 -3.547 4.139 1.503 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.278 1.485 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.248 3.827 3.509 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.760 2.330 4.278 1.00 0.00 H new ATOM 45 N SER A 5 -5.355 1.486 1.726 1.00 0.00 N ATOM 46 CA SER A 5 -6.580 0.673 1.980 1.00 0.00 C ATOM 47 C SER A 5 -6.434 -0.716 1.353 1.00 0.00 C ATOM 48 O SER A 5 -7.140 -1.641 1.701 1.00 0.00 O ATOM 49 CB SER A 5 -7.715 1.444 1.308 1.00 0.00 C ATOM 50 OG SER A 5 -8.141 2.495 2.163 1.00 0.00 O ATOM 0 H SER A 5 -5.434 2.166 0.970 1.00 0.00 H new ATOM 0 HA SER A 5 -6.761 0.524 3.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.379 1.850 0.354 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.548 0.774 1.094 1.00 0.00 H new ATOM 0 HG SER A 5 -8.868 2.992 1.733 1.00 0.00 H new ATOM 56 N SER A 6 -5.527 -0.868 0.427 1.00 0.00 N ATOM 57 CA SER A 6 -5.342 -2.197 -0.224 1.00 0.00 C ATOM 58 C SER A 6 -4.050 -2.855 0.259 1.00 0.00 C ATOM 59 O SER A 6 -2.981 -2.284 0.173 1.00 0.00 O ATOM 60 CB SER A 6 -5.258 -1.896 -1.719 1.00 0.00 C ATOM 61 OG SER A 6 -6.093 -2.802 -2.427 1.00 0.00 O ATOM 0 H SER A 6 -4.906 -0.131 0.093 1.00 0.00 H new ATOM 0 HA SER A 6 -6.154 -2.885 0.013 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.569 -0.869 -1.913 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.228 -1.988 -2.063 1.00 0.00 H new ATOM 0 HG SER A 6 -6.043 -2.611 -3.387 1.00 0.00 H new ATOM 67 N LYS A 7 -4.136 -4.057 0.757 1.00 0.00 N ATOM 68 CA LYS A 7 -2.907 -4.750 1.232 1.00 0.00 C ATOM 69 C LYS A 7 -1.839 -4.696 0.139 1.00 0.00 C ATOM 70 O LYS A 7 -0.654 -4.725 0.409 1.00 0.00 O ATOM 71 CB LYS A 7 -3.340 -6.194 1.501 1.00 0.00 C ATOM 72 CG LYS A 7 -2.110 -7.103 1.541 1.00 0.00 C ATOM 73 CD LYS A 7 -1.903 -7.742 0.166 1.00 0.00 C ATOM 74 CE LYS A 7 -0.449 -8.201 0.029 1.00 0.00 C ATOM 75 NZ LYS A 7 -0.444 -9.116 -1.147 1.00 0.00 N ATOM 0 H LYS A 7 -5.001 -4.588 0.855 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.481 -4.290 2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.878 -6.252 2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.026 -6.529 0.723 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.228 -6.527 1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.241 -7.877 2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.576 -8.590 0.043 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.145 -7.026 -0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.219 -7.354 -0.127 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.110 -8.713 0.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.520 -9.473 -1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.084 -9.916 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.765 -8.599 -1.991 1.00 0.00 H new ATOM 89 N TRP A 8 -2.251 -4.604 -1.096 1.00 0.00 N ATOM 90 CA TRP A 8 -1.261 -4.531 -2.203 1.00 0.00 C ATOM 91 C TRP A 8 -0.416 -3.271 -2.031 1.00 0.00 C ATOM 92 O TRP A 8 0.793 -3.329 -1.946 1.00 0.00 O ATOM 93 CB TRP A 8 -2.095 -4.455 -3.486 1.00 0.00 C ATOM 94 CG TRP A 8 -1.233 -3.998 -4.621 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.437 -4.803 -5.363 1.00 0.00 C ATOM 96 CD2 TRP A 8 -1.064 -2.652 -5.156 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.207 -4.038 -6.319 1.00 0.00 N ATOM 98 CE2 TRP A 8 -0.146 -2.707 -6.232 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.613 -1.401 -4.817 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.215 -1.564 -6.945 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -1.251 -0.248 -5.534 1.00 0.00 C ATOM 102 CH2 TRP A 8 -0.338 -0.330 -6.596 1.00 0.00 C ATOM 0 H TRP A 8 -3.229 -4.576 -1.384 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.583 -5.384 -2.223 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.523 -5.432 -3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.929 -3.766 -3.349 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.323 -5.869 -5.230 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.863 -4.412 -7.005 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.317 -1.327 -4.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.918 -1.633 -7.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.678 0.707 -5.266 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.063 0.560 -7.143 1.00 0.00 H new ATOM 113 N CYS A 9 -1.050 -2.132 -1.958 1.00 0.00 N ATOM 114 CA CYS A 9 -0.289 -0.866 -1.771 1.00 0.00 C ATOM 115 C CYS A 9 0.669 -1.009 -0.590 1.00 0.00 C ATOM 116 O CYS A 9 1.865 -0.843 -0.719 1.00 0.00 O ATOM 117 CB CYS A 9 -1.350 0.188 -1.463 1.00 0.00 C ATOM 118 SG CYS A 9 -0.549 1.707 -0.889 1.00 0.00 S ATOM 0 H CYS A 9 -2.062 -2.025 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 9 0.307 -0.605 -2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.943 0.392 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.036 -0.184 -0.702 1.00 0.00 H new ATOM 123 N ARG A 10 0.145 -1.319 0.562 1.00 0.00 N ATOM 124 CA ARG A 10 1.011 -1.479 1.758 1.00 0.00 C ATOM 125 C ARG A 10 2.174 -2.424 1.447 1.00 0.00 C ATOM 126 O ARG A 10 3.262 -2.275 1.969 1.00 0.00 O ATOM 127 CB ARG A 10 0.092 -2.086 2.817 1.00 0.00 C ATOM 128 CG ARG A 10 -0.925 -1.040 3.274 1.00 0.00 C ATOM 129 CD ARG A 10 -2.280 -1.714 3.506 1.00 0.00 C ATOM 130 NE ARG A 10 -1.967 -2.941 4.293 1.00 0.00 N ATOM 131 CZ ARG A 10 -1.739 -2.858 5.576 1.00 0.00 C ATOM 132 NH1 ARG A 10 -1.777 -1.699 6.176 1.00 0.00 N ATOM 133 NH2 ARG A 10 -1.470 -3.935 6.261 1.00 0.00 N ATOM 0 H ARG A 10 -0.851 -1.469 0.726 1.00 0.00 H new ATOM 0 HA ARG A 10 1.452 -0.537 2.085 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.424 -2.956 2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.679 -2.433 3.667 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.583 -0.561 4.192 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.020 -0.257 2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.960 -1.058 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.765 -1.963 2.562 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.931 -3.848 3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.985 -0.855 5.642 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.598 -1.638 7.178 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.438 -4.841 5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.292 -3.871 7.263 1.00 0.00 H new ATOM 147 N ASP A 11 1.955 -3.397 0.603 1.00 0.00 N ATOM 148 CA ASP A 11 3.054 -4.350 0.268 1.00 0.00 C ATOM 149 C ASP A 11 3.692 -3.990 -1.079 1.00 0.00 C ATOM 150 O ASP A 11 4.640 -4.616 -1.510 1.00 0.00 O ATOM 151 CB ASP A 11 2.379 -5.720 0.192 1.00 0.00 C ATOM 152 CG ASP A 11 3.305 -6.779 0.796 1.00 0.00 C ATOM 153 OD1 ASP A 11 4.401 -6.421 1.197 1.00 0.00 O ATOM 154 OD2 ASP A 11 2.902 -7.928 0.847 1.00 0.00 O ATOM 0 H ASP A 11 1.067 -3.573 0.133 1.00 0.00 H new ATOM 0 HA ASP A 11 3.854 -4.326 1.008 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.431 -5.701 0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.152 -5.969 -0.845 1.00 0.00 H new ATOM 159 N HIS A 12 3.182 -2.993 -1.751 1.00 0.00 N ATOM 160 CA HIS A 12 3.768 -2.609 -3.069 1.00 0.00 C ATOM 161 C HIS A 12 4.344 -1.193 -3.007 1.00 0.00 C ATOM 162 O HIS A 12 4.404 -0.494 -4.000 1.00 0.00 O ATOM 163 CB HIS A 12 2.602 -2.663 -4.058 1.00 0.00 C ATOM 164 CG HIS A 12 2.467 -4.059 -4.598 1.00 0.00 C ATOM 165 ND1 HIS A 12 2.777 -4.374 -5.912 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.062 -5.235 -4.017 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.556 -5.691 -6.076 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.118 -6.264 -4.952 1.00 0.00 N ATOM 0 H HIS A 12 2.388 -2.429 -1.446 1.00 0.00 H new ATOM 0 HA HIS A 12 4.583 -3.272 -3.359 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.678 -2.362 -3.564 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.771 -1.961 -4.874 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.748 -5.345 -2.990 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.714 -6.221 -7.004 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.877 -7.245 -4.810 1.00 0.00 H new ATOM 176 N SER A 13 4.771 -0.761 -1.853 1.00 0.00 N ATOM 177 CA SER A 13 5.342 0.611 -1.742 1.00 0.00 C ATOM 178 C SER A 13 6.040 0.792 -0.393 1.00 0.00 C ATOM 179 O SER A 13 5.790 0.068 0.550 1.00 0.00 O ATOM 180 CB SER A 13 4.143 1.551 -1.847 1.00 0.00 C ATOM 181 OG SER A 13 3.175 1.189 -0.871 1.00 0.00 O ATOM 0 H SER A 13 4.750 -1.296 -0.985 1.00 0.00 H new ATOM 0 HA SER A 13 6.086 0.806 -2.514 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.461 2.583 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.709 1.495 -2.845 1.00 0.00 H new ATOM 0 HG SER A 13 2.429 0.726 -1.306 1.00 0.00 H new ATOM 187 N ARG A 14 6.903 1.763 -0.293 1.00 0.00 N ATOM 188 CA ARG A 14 7.608 2.004 0.997 1.00 0.00 C ATOM 189 C ARG A 14 7.060 3.275 1.646 1.00 0.00 C ATOM 190 O ARG A 14 7.669 3.852 2.524 1.00 0.00 O ATOM 191 CB ARG A 14 9.083 2.176 0.628 1.00 0.00 C ATOM 192 CG ARG A 14 9.259 3.436 -0.220 1.00 0.00 C ATOM 193 CD ARG A 14 10.434 4.255 0.323 1.00 0.00 C ATOM 194 NE ARG A 14 9.891 5.627 0.527 1.00 0.00 N ATOM 195 CZ ARG A 14 10.694 6.610 0.835 1.00 0.00 C ATOM 196 NH1 ARG A 14 11.977 6.398 0.959 1.00 0.00 N ATOM 197 NH2 ARG A 14 10.214 7.809 1.022 1.00 0.00 N ATOM 0 H ARG A 14 7.151 2.401 -1.049 1.00 0.00 H new ATOM 0 HA ARG A 14 7.470 1.189 1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.688 2.247 1.532 1.00 0.00 H new ATOM 0 HB3 ARG A 14 9.434 1.303 0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.440 3.165 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.346 4.032 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.808 3.836 1.257 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.268 4.262 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 14 8.891 5.799 0.426 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.355 5.462 0.815 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.600 7.169 1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.213 7.978 0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.840 8.577 1.263 1.00 0.00 H new ATOM 211 N CYS A 15 5.911 3.715 1.210 1.00 0.00 N ATOM 212 CA CYS A 15 5.311 4.949 1.788 1.00 0.00 C ATOM 213 C CYS A 15 4.277 4.593 2.860 1.00 0.00 C ATOM 214 O CYS A 15 4.154 5.269 3.863 1.00 0.00 O ATOM 215 CB CYS A 15 4.637 5.646 0.605 1.00 0.00 C ATOM 216 SG CYS A 15 3.419 4.534 -0.144 1.00 0.00 S ATOM 0 H CYS A 15 5.361 3.270 0.475 1.00 0.00 H new ATOM 0 HA CYS A 15 6.056 5.582 2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.150 6.562 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.385 5.934 -0.134 1.00 0.00 H new ATOM 0 HG CYS A 15 2.847 5.130 -1.148 1.00 0.00 H new ATOM 221 N CYS A 16 3.529 3.542 2.658 1.00 0.00 N ATOM 222 CA CYS A 16 2.504 3.155 3.669 1.00 0.00 C ATOM 223 C CYS A 16 3.182 2.750 4.981 1.00 0.00 C ATOM 224 O CYS A 16 3.365 1.580 5.253 1.00 0.00 O ATOM 225 CB CYS A 16 1.762 1.966 3.058 1.00 0.00 C ATOM 226 SG CYS A 16 0.140 1.800 3.846 1.00 0.00 S ATOM 0 H CYS A 16 3.583 2.936 1.839 1.00 0.00 H new ATOM 0 HA CYS A 16 1.827 3.977 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.644 2.110 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.341 1.053 3.195 1.00 0.00 H new