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=-0.00323 X(o=-0.0032,f=0) 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+ 148:sc= -0.283 (180deg=-1.74!) USER MOD Single : A 12 HIS : no HD1:sc= -4.92! X(o=-4.9!,f=-4.7) USER MOD Single : A 13 SER OG : rot 157:sc= 1.13 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.317 5.187 -3.222 1.00 0.00 N ATOM 12 CA CYS A 2 -0.948 4.415 -3.404 1.00 0.00 C ATOM 13 C CYS A 2 -1.811 4.509 -2.142 1.00 0.00 C ATOM 14 O CYS A 2 -1.446 5.142 -1.172 1.00 0.00 O ATOM 15 CB CYS A 2 -0.514 2.967 -3.654 1.00 0.00 C ATOM 16 SG CYS A 2 0.731 2.470 -2.436 1.00 0.00 S ATOM 0 HA CYS A 2 -1.546 4.802 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.378 2.305 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.108 2.870 -4.661 1.00 0.00 H new ATOM 21 N ASN A 3 -2.958 3.886 -2.152 1.00 0.00 N ATOM 22 CA ASN A 3 -3.850 3.943 -0.958 1.00 0.00 C ATOM 23 C ASN A 3 -3.483 2.840 0.037 1.00 0.00 C ATOM 24 O ASN A 3 -3.558 1.666 -0.266 1.00 0.00 O ATOM 25 CB ASN A 3 -5.258 3.718 -1.512 1.00 0.00 C ATOM 26 CG ASN A 3 -6.195 4.800 -0.977 1.00 0.00 C ATOM 27 OD1 ASN A 3 -6.849 5.484 -1.739 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.290 4.986 0.312 1.00 0.00 N ATOM 0 H ASN A 3 -3.316 3.340 -2.935 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.764 4.889 -0.423 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.240 3.744 -2.602 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.621 2.732 -1.222 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.913 5.705 0.679 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.741 4.412 0.952 1.00 0.00 H new ATOM 35 N CYS A 4 -3.091 3.209 1.226 1.00 0.00 N ATOM 36 CA CYS A 4 -2.725 2.181 2.241 1.00 0.00 C ATOM 37 C CYS A 4 -3.891 1.212 2.457 1.00 0.00 C ATOM 38 O CYS A 4 -3.716 0.116 2.954 1.00 0.00 O ATOM 39 CB CYS A 4 -2.438 2.967 3.521 1.00 0.00 C ATOM 40 SG CYS A 4 -0.685 3.406 3.580 1.00 0.00 S ATOM 0 H CYS A 4 -3.008 4.177 1.538 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.868 1.584 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.051 3.868 3.552 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.704 2.371 4.394 1.00 0.00 H new ATOM 45 N SER A 5 -5.078 1.608 2.090 1.00 0.00 N ATOM 46 CA SER A 5 -6.257 0.712 2.278 1.00 0.00 C ATOM 47 C SER A 5 -6.023 -0.628 1.575 1.00 0.00 C ATOM 48 O SER A 5 -6.300 -1.680 2.115 1.00 0.00 O ATOM 49 CB SER A 5 -7.426 1.456 1.634 1.00 0.00 C ATOM 50 OG SER A 5 -8.425 1.699 2.614 1.00 0.00 O ATOM 0 H SER A 5 -5.284 2.513 1.668 1.00 0.00 H new ATOM 0 HA SER A 5 -6.442 0.491 3.329 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.082 2.398 1.208 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.839 0.868 0.815 1.00 0.00 H new ATOM 0 HG SER A 5 -9.176 2.178 2.204 1.00 0.00 H new ATOM 56 N SER A 6 -5.517 -0.596 0.374 1.00 0.00 N ATOM 57 CA SER A 6 -5.266 -1.864 -0.367 1.00 0.00 C ATOM 58 C SER A 6 -3.952 -2.495 0.096 1.00 0.00 C ATOM 59 O SER A 6 -2.899 -1.896 0.015 1.00 0.00 O ATOM 60 CB SER A 6 -5.172 -1.451 -1.834 1.00 0.00 C ATOM 61 OG SER A 6 -6.118 -2.193 -2.593 1.00 0.00 O ATOM 0 H SER A 6 -5.266 0.256 -0.128 1.00 0.00 H new ATOM 0 HA SER A 6 -6.050 -2.603 -0.200 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.364 -0.383 -1.936 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.165 -1.631 -2.211 1.00 0.00 H new ATOM 0 HG SER A 6 -6.061 -1.929 -3.535 1.00 0.00 H new ATOM 67 N LYS A 7 -4.010 -3.704 0.580 1.00 0.00 N ATOM 68 CA LYS A 7 -2.765 -4.380 1.047 1.00 0.00 C ATOM 69 C LYS A 7 -1.675 -4.259 -0.019 1.00 0.00 C ATOM 70 O LYS A 7 -0.514 -4.069 0.286 1.00 0.00 O ATOM 71 CB LYS A 7 -3.159 -5.844 1.252 1.00 0.00 C ATOM 72 CG LYS A 7 -2.016 -6.587 1.947 1.00 0.00 C ATOM 73 CD LYS A 7 -2.580 -7.441 3.084 1.00 0.00 C ATOM 74 CE LYS A 7 -1.451 -8.255 3.723 1.00 0.00 C ATOM 75 NZ LYS A 7 -0.358 -7.272 3.966 1.00 0.00 N ATOM 0 H LYS A 7 -4.864 -4.254 0.673 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.369 -3.937 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.066 -5.907 1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.379 -6.310 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.489 -7.218 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.290 -5.875 2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.051 -6.803 3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.352 -8.109 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.777 -8.720 4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.121 -9.058 3.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.173 -7.547 4.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.283 -7.256 3.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.767 -6.326 4.104 1.00 0.00 H new ATOM 89 N TRP A 8 -2.040 -4.359 -1.268 1.00 0.00 N ATOM 90 CA TRP A 8 -1.023 -4.240 -2.350 1.00 0.00 C ATOM 91 C TRP A 8 -0.182 -2.986 -2.120 1.00 0.00 C ATOM 92 O TRP A 8 1.030 -3.025 -2.145 1.00 0.00 O ATOM 93 CB TRP A 8 -1.829 -4.116 -3.642 1.00 0.00 C ATOM 94 CG TRP A 8 -0.923 -3.704 -4.758 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.288 -4.553 -5.599 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.544 -2.361 -5.170 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.458 -3.815 -6.501 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.333 -2.458 -6.277 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.872 -1.079 -4.695 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.864 -1.322 -6.890 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.339 0.063 -5.311 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.527 -0.057 -6.405 1.00 0.00 C ATOM 0 H TRP A 8 -2.996 -4.518 -1.585 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.341 -5.090 -2.382 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.305 -5.067 -3.879 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.626 -3.383 -3.517 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.353 -5.631 -5.571 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.030 -4.223 -7.240 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.538 -0.973 -3.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.531 -1.421 -7.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.599 1.043 -4.938 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.933 0.828 -6.873 1.00 0.00 H new ATOM 113 N CYS A 9 -0.819 -1.875 -1.884 1.00 0.00 N ATOM 114 CA CYS A 9 -0.060 -0.617 -1.637 1.00 0.00 C ATOM 115 C CYS A 9 0.941 -0.834 -0.502 1.00 0.00 C ATOM 116 O CYS A 9 2.109 -0.524 -0.617 1.00 0.00 O ATOM 117 CB CYS A 9 -1.124 0.398 -1.221 1.00 0.00 C ATOM 118 SG CYS A 9 -0.339 1.975 -0.795 1.00 0.00 S ATOM 0 H CYS A 9 -1.834 -1.782 -1.851 1.00 0.00 H new ATOM 0 HA CYS A 9 0.505 -0.286 -2.508 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.837 0.544 -2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.686 0.019 -0.367 1.00 0.00 H new ATOM 123 N ARG A 10 0.483 -1.367 0.592 1.00 0.00 N ATOM 124 CA ARG A 10 1.388 -1.610 1.749 1.00 0.00 C ATOM 125 C ARG A 10 2.407 -2.708 1.422 1.00 0.00 C ATOM 126 O ARG A 10 3.461 -2.786 2.021 1.00 0.00 O ATOM 127 CB ARG A 10 0.457 -2.068 2.868 1.00 0.00 C ATOM 128 CG ARG A 10 -0.315 -0.864 3.408 1.00 0.00 C ATOM 129 CD ARG A 10 -1.281 -1.321 4.504 1.00 0.00 C ATOM 130 NE ARG A 10 -2.390 -2.003 3.779 1.00 0.00 N ATOM 131 CZ ARG A 10 -3.494 -2.312 4.407 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.639 -2.014 5.671 1.00 0.00 N ATOM 133 NH2 ARG A 10 -4.458 -2.918 3.768 1.00 0.00 N ATOM 0 H ARG A 10 -0.487 -1.648 0.737 1.00 0.00 H new ATOM 0 HA ARG A 10 1.963 -0.723 2.016 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.237 -2.821 2.494 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.033 -2.534 3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.379 -0.124 3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.867 -0.382 2.601 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.792 -1.998 5.204 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.650 -0.475 5.084 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.287 -2.229 2.790 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.889 -1.538 6.172 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.502 -2.257 6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.349 -3.149 2.781 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.320 -3.160 4.256 1.00 0.00 H new ATOM 147 N ASP A 11 2.099 -3.566 0.487 1.00 0.00 N ATOM 148 CA ASP A 11 3.052 -4.662 0.145 1.00 0.00 C ATOM 149 C ASP A 11 3.881 -4.300 -1.093 1.00 0.00 C ATOM 150 O ASP A 11 4.960 -4.818 -1.300 1.00 0.00 O ATOM 151 CB ASP A 11 2.170 -5.877 -0.138 1.00 0.00 C ATOM 152 CG ASP A 11 1.436 -6.286 1.141 1.00 0.00 C ATOM 153 OD1 ASP A 11 0.917 -5.406 1.809 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.404 -7.470 1.430 1.00 0.00 O ATOM 0 H ASP A 11 1.233 -3.556 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 11 3.764 -4.847 0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.451 -5.642 -0.923 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.779 -6.705 -0.501 1.00 0.00 H new ATOM 159 N HIS A 12 3.385 -3.423 -1.920 1.00 0.00 N ATOM 160 CA HIS A 12 4.145 -3.040 -3.144 1.00 0.00 C ATOM 161 C HIS A 12 4.846 -1.693 -2.942 1.00 0.00 C ATOM 162 O HIS A 12 5.908 -1.449 -3.482 1.00 0.00 O ATOM 163 CB HIS A 12 3.090 -2.937 -4.247 1.00 0.00 C ATOM 164 CG HIS A 12 2.817 -4.308 -4.807 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.226 -4.682 -6.077 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.176 -5.402 -4.281 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.829 -5.953 -6.272 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.185 -6.440 -5.207 1.00 0.00 N ATOM 0 H HIS A 12 2.487 -2.955 -1.802 1.00 0.00 H new ATOM 0 HA HIS A 12 4.923 -3.763 -3.387 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.172 -2.505 -3.848 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.438 -2.272 -5.037 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.732 -5.450 -3.298 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.009 -6.511 -7.179 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.786 -7.372 -5.097 1.00 0.00 H new ATOM 176 N SER A 13 4.264 -0.815 -2.168 1.00 0.00 N ATOM 177 CA SER A 13 4.903 0.514 -1.938 1.00 0.00 C ATOM 178 C SER A 13 5.549 0.560 -0.549 1.00 0.00 C ATOM 179 O SER A 13 5.609 -0.432 0.151 1.00 0.00 O ATOM 180 CB SER A 13 3.763 1.526 -2.030 1.00 0.00 C ATOM 181 OG SER A 13 3.275 1.560 -3.366 1.00 0.00 O ATOM 0 H SER A 13 3.377 -0.960 -1.687 1.00 0.00 H new ATOM 0 HA SER A 13 5.691 0.721 -2.662 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.961 1.252 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.113 2.514 -1.733 1.00 0.00 H new ATOM 0 HG SER A 13 2.352 1.891 -3.369 1.00 0.00 H new ATOM 187 N ARG A 14 6.032 1.704 -0.146 1.00 0.00 N ATOM 188 CA ARG A 14 6.675 1.813 1.196 1.00 0.00 C ATOM 189 C ARG A 14 6.108 3.011 1.963 1.00 0.00 C ATOM 190 O ARG A 14 6.469 3.261 3.097 1.00 0.00 O ATOM 191 CB ARG A 14 8.162 2.022 0.907 1.00 0.00 C ATOM 192 CG ARG A 14 8.647 0.967 -0.089 1.00 0.00 C ATOM 193 CD ARG A 14 10.003 1.392 -0.658 1.00 0.00 C ATOM 194 NE ARG A 14 11.006 0.597 0.106 1.00 0.00 N ATOM 195 CZ ARG A 14 11.209 -0.660 -0.187 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.539 -1.225 -1.156 1.00 0.00 N ATOM 197 NH2 ARG A 14 12.083 -1.354 0.489 1.00 0.00 N ATOM 0 H ARG A 14 6.009 2.568 -0.688 1.00 0.00 H new ATOM 0 HA ARG A 14 6.496 0.930 1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.327 3.021 0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.735 1.954 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.734 -0.001 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.922 0.851 -0.895 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.066 1.185 -1.726 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.167 2.462 -0.531 1.00 0.00 H new ATOM 0 HE ARG A 14 11.535 1.035 0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.855 -0.685 -1.686 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.700 -2.206 -1.382 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.607 -0.915 1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.242 -2.335 0.261 1.00 0.00 H new ATOM 211 N CYS A 15 5.228 3.757 1.354 1.00 0.00 N ATOM 212 CA CYS A 15 4.644 4.943 2.047 1.00 0.00 C ATOM 213 C CYS A 15 4.018 4.528 3.380 1.00 0.00 C ATOM 214 O CYS A 15 4.182 5.191 4.385 1.00 0.00 O ATOM 215 CB CYS A 15 3.573 5.471 1.095 1.00 0.00 C ATOM 216 SG CYS A 15 4.358 6.449 -0.209 1.00 0.00 S ATOM 0 H CYS A 15 4.887 3.598 0.406 1.00 0.00 H new ATOM 0 HA CYS A 15 5.397 5.697 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.018 4.641 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.855 6.083 1.641 1.00 0.00 H new ATOM 0 HG CYS A 15 3.448 6.898 -1.022 1.00 0.00 H new ATOM 221 N CYS A 16 3.298 3.439 3.400 1.00 0.00 N ATOM 222 CA CYS A 16 2.663 2.992 4.673 1.00 0.00 C ATOM 223 C CYS A 16 3.735 2.552 5.674 1.00 0.00 C ATOM 224 O CYS A 16 4.537 1.685 5.387 1.00 0.00 O ATOM 225 CB CYS A 16 1.778 1.809 4.286 1.00 0.00 C ATOM 226 SG CYS A 16 0.101 2.096 4.899 1.00 0.00 S ATOM 0 H CYS A 16 3.122 2.841 2.593 1.00 0.00 H new ATOM 0 HA CYS A 16 2.091 3.790 5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.766 1.687 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.179 0.887 4.706 1.00 0.00 H new