USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 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 Single : A 1 GLY N :NH3+ -154:sc= 0.00139 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.331 F(o=-1.3,f=-0.33) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.048 5.032 -2.883 1.00 0.00 N ATOM 2 CA GLY A 1 -6.737 4.920 -3.559 1.00 0.00 C ATOM 3 C GLY A 1 -6.128 3.599 -3.233 1.00 0.00 C ATOM 4 O GLY A 1 -6.761 2.553 -3.365 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.656 5.689 -3.412 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.500 4.096 -2.844 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.911 5.390 -1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.861 5.021 -4.637 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.078 5.727 -3.237 1.00 0.00 H new ATOM 10 N ARG A 2 -4.855 3.603 -2.799 1.00 0.00 N ATOM 11 CA ARG A 2 -4.149 2.421 -2.419 1.00 0.00 C ATOM 12 C ARG A 2 -2.993 3.067 -1.743 1.00 0.00 C ATOM 13 O ARG A 2 -2.969 4.297 -1.661 1.00 0.00 O ATOM 14 CB ARG A 2 -3.654 1.533 -3.596 1.00 0.00 C ATOM 15 CG ARG A 2 -2.731 2.223 -4.622 1.00 0.00 C ATOM 16 CD ARG A 2 -2.225 1.244 -5.690 1.00 0.00 C ATOM 17 NE ARG A 2 -1.088 1.870 -6.442 1.00 0.00 N ATOM 18 CZ ARG A 2 -0.287 1.143 -7.278 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.599 -0.146 -7.603 1.00 0.00 N ATOM 20 NH2 ARG A 2 0.845 1.710 -7.790 1.00 0.00 N ATOM 0 H ARG A 2 -4.301 4.455 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.757 1.722 -1.845 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.125 0.675 -3.180 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.525 1.145 -4.124 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.270 3.038 -5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.880 2.666 -4.104 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.898 0.315 -5.222 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.032 0.988 -6.376 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.907 2.867 -6.326 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.440 -0.579 -7.221 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.009 -0.676 -8.228 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.089 2.670 -7.548 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.447 1.173 -8.414 1.00 0.00 H new ATOM 34 N CYS A 3 -1.995 2.276 -1.302 1.00 0.00 N ATOM 35 CA CYS A 3 -0.717 2.786 -0.932 1.00 0.00 C ATOM 36 C CYS A 3 0.115 1.796 -1.659 1.00 0.00 C ATOM 37 O CYS A 3 -0.308 0.642 -1.773 1.00 0.00 O ATOM 38 CB CYS A 3 -0.378 2.683 0.575 1.00 0.00 C ATOM 39 SG CYS A 3 1.248 3.413 0.950 1.00 0.00 S ATOM 0 H CYS A 3 -2.082 1.265 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.603 3.848 -1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.148 3.190 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.386 1.636 0.879 1.00 0.00 H new ATOM 44 N CYS A 4 1.293 2.216 -2.149 1.00 0.00 N ATOM 45 CA CYS A 4 2.300 1.317 -2.610 1.00 0.00 C ATOM 46 C CYS A 4 3.543 2.144 -2.476 1.00 0.00 C ATOM 47 O CYS A 4 4.079 2.629 -3.467 1.00 0.00 O ATOM 48 CB CYS A 4 2.099 0.825 -4.074 1.00 0.00 C ATOM 49 SG CYS A 4 3.360 -0.376 -4.621 1.00 0.00 S ATOM 0 H CYS A 4 1.550 3.200 -2.226 1.00 0.00 H new ATOM 0 HA CYS A 4 2.306 0.386 -2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.113 0.370 -4.163 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.114 1.685 -4.743 1.00 0.00 H new ATOM 54 N HIS A 5 4.029 2.373 -1.241 1.00 0.00 N ATOM 55 CA HIS A 5 5.280 3.042 -1.060 1.00 0.00 C ATOM 56 C HIS A 5 5.674 2.535 0.292 1.00 0.00 C ATOM 57 O HIS A 5 4.765 2.192 1.052 1.00 0.00 O ATOM 58 CB HIS A 5 5.206 4.596 -1.107 1.00 0.00 C ATOM 59 CG HIS A 5 4.227 5.263 -0.171 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.121 5.207 1.177 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.367 6.240 -0.595 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.202 6.147 1.554 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.757 6.756 0.464 1.00 0.00 N flip ATOM 0 H HIS A 5 3.561 2.098 -0.377 1.00 0.00 H new ATOM 0 HA HIS A 5 5.988 2.836 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.200 4.989 -0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.957 4.893 -2.126 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.211 6.541 -1.621 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.892 6.357 2.567 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.059 7.500 0.443 1.00 0.00 H new ATOM 71 N PRO A 6 6.954 2.439 0.652 1.00 0.00 N ATOM 72 CA PRO A 6 7.387 1.683 1.819 1.00 0.00 C ATOM 73 C PRO A 6 7.161 2.462 3.081 1.00 0.00 C ATOM 74 O PRO A 6 7.384 1.918 4.158 1.00 0.00 O ATOM 75 CB PRO A 6 8.891 1.446 1.596 1.00 0.00 C ATOM 76 CG PRO A 6 9.323 2.553 0.628 1.00 0.00 C ATOM 77 CD PRO A 6 8.079 2.746 -0.238 1.00 0.00 C ATOM 0 HA PRO A 6 6.830 0.753 1.929 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.444 1.503 2.534 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.078 0.458 1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.596 3.468 1.155 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.188 2.257 0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.016 3.765 -0.619 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.092 2.083 -1.103 1.00 0.00 H new ATOM 85 N ALA A 7 6.711 3.729 2.978 1.00 0.00 N ATOM 86 CA ALA A 7 6.437 4.557 4.125 1.00 0.00 C ATOM 87 C ALA A 7 5.117 4.183 4.744 1.00 0.00 C ATOM 88 O ALA A 7 4.803 4.638 5.839 1.00 0.00 O ATOM 89 CB ALA A 7 6.388 6.057 3.780 1.00 0.00 C ATOM 0 H ALA A 7 6.533 4.190 2.085 1.00 0.00 H new ATOM 0 HA ALA A 7 7.258 4.385 4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.178 6.631 4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.348 6.367 3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.603 6.236 3.045 1.00 0.00 H new ATOM 95 N CYS A 8 4.309 3.334 4.074 1.00 0.00 N ATOM 96 CA CYS A 8 3.109 2.801 4.678 1.00 0.00 C ATOM 97 C CYS A 8 3.499 1.675 5.583 1.00 0.00 C ATOM 98 O CYS A 8 3.069 1.616 6.731 1.00 0.00 O ATOM 99 CB CYS A 8 2.070 2.300 3.652 1.00 0.00 C ATOM 100 SG CYS A 8 1.204 3.727 2.941 1.00 0.00 S ATOM 0 H CYS A 8 4.480 3.015 3.120 1.00 0.00 H new ATOM 0 HA CYS A 8 2.630 3.613 5.226 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.563 1.729 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.358 1.630 4.134 1.00 0.00 H new ATOM 105 N GLY A 9 4.343 0.751 5.105 1.00 0.00 N ATOM 106 CA GLY A 9 4.791 -0.322 5.924 1.00 0.00 C ATOM 107 C GLY A 9 5.345 -1.209 4.882 1.00 0.00 C ATOM 108 O GLY A 9 5.573 -0.757 3.759 1.00 0.00 O ATOM 0 H GLY A 9 4.714 0.747 4.155 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.541 -0.010 6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.980 -0.789 6.484 1.00 0.00 H new ATOM 112 N LYS A 10 5.527 -2.498 5.226 1.00 0.00 N ATOM 113 CA LYS A 10 6.034 -3.523 4.352 1.00 0.00 C ATOM 114 C LYS A 10 4.863 -4.344 3.884 1.00 0.00 C ATOM 115 O LYS A 10 5.005 -5.513 3.528 1.00 0.00 O ATOM 116 CB LYS A 10 7.057 -4.459 5.064 1.00 0.00 C ATOM 117 CG LYS A 10 6.546 -5.216 6.318 1.00 0.00 C ATOM 118 CD LYS A 10 6.710 -4.503 7.674 1.00 0.00 C ATOM 119 CE LYS A 10 8.145 -4.553 8.220 1.00 0.00 C ATOM 120 NZ LYS A 10 8.232 -3.917 9.556 1.00 0.00 N ATOM 0 H LYS A 10 5.311 -2.847 6.160 1.00 0.00 H new ATOM 0 HA LYS A 10 6.556 -3.045 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.407 -5.195 4.340 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.921 -3.862 5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.488 -5.435 6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.065 -6.173 6.372 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.406 -3.462 7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.037 -4.959 8.400 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.476 -5.589 8.285 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.818 -4.046 7.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.212 -3.965 9.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.938 -2.922 9.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.607 -4.417 10.220 1.00 0.00 H new ATOM 134 N TYR A 11 3.666 -3.737 3.888 1.00 0.00 N ATOM 135 CA TYR A 11 2.433 -4.337 3.550 1.00 0.00 C ATOM 136 C TYR A 11 1.883 -3.060 3.040 1.00 0.00 C ATOM 137 O TYR A 11 2.099 -2.019 3.663 1.00 0.00 O ATOM 138 CB TYR A 11 1.547 -4.797 4.740 1.00 0.00 C ATOM 139 CG TYR A 11 2.199 -5.906 5.523 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.540 -7.125 4.911 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.459 -5.746 6.897 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.136 -8.156 5.649 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.049 -6.775 7.639 1.00 0.00 C ATOM 144 CZ TYR A 11 3.392 -7.982 7.017 1.00 0.00 C ATOM 145 OH TYR A 11 3.985 -9.012 7.780 1.00 0.00 O ATOM 0 H TYR A 11 3.562 -2.756 4.148 1.00 0.00 H new ATOM 0 HA TYR A 11 2.496 -5.242 2.946 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.355 -3.950 5.399 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.581 -5.135 4.365 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.340 -7.268 3.859 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.200 -4.818 7.384 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.398 -9.085 5.164 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.240 -6.638 8.693 1.00 0.00 H new ATOM 0 HH TYR A 11 4.088 -8.714 8.708 1.00 0.00 H new ATOM 155 N TYR A 12 1.255 -3.111 1.873 1.00 0.00 N ATOM 156 CA TYR A 12 0.607 -2.034 1.198 1.00 0.00 C ATOM 157 C TYR A 12 0.028 -2.831 0.075 1.00 0.00 C ATOM 158 O TYR A 12 0.229 -4.050 0.050 1.00 0.00 O ATOM 159 CB TYR A 12 1.507 -0.855 0.730 1.00 0.00 C ATOM 160 CG TYR A 12 2.856 -1.271 0.200 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.011 -1.862 -1.068 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.999 -1.027 0.975 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.286 -2.184 -1.551 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.268 -1.367 0.508 1.00 0.00 C ATOM 165 CZ TYR A 12 5.420 -1.932 -0.763 1.00 0.00 C ATOM 166 OH TYR A 12 6.710 -2.240 -1.249 1.00 0.00 O ATOM 0 H TYR A 12 1.190 -3.982 1.347 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.085 -1.465 1.819 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.981 -0.299 -0.046 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.654 -0.172 1.567 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.141 -2.069 -1.673 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.895 -0.569 1.948 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.396 -2.626 -2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.135 -1.194 1.128 1.00 0.00 H new ATOM 0 HH TYR A 12 7.379 -2.000 -0.575 1.00 0.00 H new ATOM 176 N SER A 13 -0.707 -2.188 -0.851 1.00 0.00 N ATOM 177 CA SER A 13 -1.596 -2.901 -1.726 1.00 0.00 C ATOM 178 C SER A 13 -1.338 -2.390 -3.092 1.00 0.00 C ATOM 179 O SER A 13 -2.088 -1.570 -3.613 1.00 0.00 O ATOM 180 CB SER A 13 -3.085 -2.674 -1.370 1.00 0.00 C ATOM 181 OG SER A 13 -3.331 -3.079 -0.027 1.00 0.00 O ATOM 0 H SER A 13 -0.688 -1.179 -0.996 1.00 0.00 H new ATOM 0 HA SER A 13 -1.413 -3.972 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.341 -1.622 -1.494 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.721 -3.239 -2.051 1.00 0.00 H new ATOM 0 HG SER A 13 -4.275 -2.931 0.192 1.00 0.00 H new ATOM 187 N CYS A 14 -0.270 -2.902 -3.735 1.00 0.00 N ATOM 188 CA CYS A 14 0.135 -2.480 -5.056 1.00 0.00 C ATOM 189 C CYS A 14 -0.715 -3.190 -6.142 1.00 0.00 C ATOM 190 O CYS A 14 -0.202 -3.669 -7.157 1.00 0.00 O ATOM 191 CB CYS A 14 1.644 -2.758 -5.306 1.00 0.00 C ATOM 192 SG CYS A 14 2.493 -1.390 -6.152 1.00 0.00 S ATOM 0 H CYS A 14 0.329 -3.624 -3.334 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.030 -1.404 -5.118 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.135 -2.947 -4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.746 -3.665 -5.902 1.00 0.00 H new HETATM 197 N NH2 A 15 -2.056 -3.246 -5.909 1.00 0.00 N TER 200 NH2 A 15