USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 109 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 164:sc= -0.206 (180deg=-0.395) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00524) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.0326 (180deg=-0.343) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.779 0.136 2.336 1.00 0.00 N ATOM 2 CA GLY A 1 -8.130 -0.670 3.327 1.00 0.00 C ATOM 3 C GLY A 1 -7.119 -1.564 2.678 1.00 0.00 C ATOM 4 O GLY A 1 -7.086 -2.763 2.923 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.647 0.546 2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.643 -0.032 4.065 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.868 -1.269 3.861 1.00 0.00 H new ATOM 8 N ARG A 2 -6.309 -0.988 1.814 1.00 0.00 N ATOM 9 CA ARG A 2 -5.331 -1.749 1.065 1.00 0.00 C ATOM 10 C ARG A 2 -3.997 -1.065 1.169 1.00 0.00 C ATOM 11 O ARG A 2 -3.900 0.121 0.891 1.00 0.00 O ATOM 12 CB ARG A 2 -5.728 -1.824 -0.420 1.00 0.00 C ATOM 13 CG ARG A 2 -7.124 -2.346 -0.687 1.00 0.00 C ATOM 14 CD ARG A 2 -7.320 -3.747 -0.146 1.00 0.00 C ATOM 15 NE ARG A 2 -8.694 -4.193 -0.328 1.00 0.00 N ATOM 16 CZ ARG A 2 -9.350 -5.011 0.499 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.760 -5.492 1.596 1.00 0.00 N ATOM 18 NH2 ARG A 2 -10.603 -5.330 0.237 1.00 0.00 N ATOM 0 H ARG A 2 -6.309 0.012 1.612 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.282 -2.758 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.640 -0.828 -0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.013 -2.462 -0.939 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.854 -1.677 -0.232 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.313 -2.342 -1.760 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.642 -4.434 -0.652 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.064 -3.770 0.913 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.194 -3.855 -1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.796 -5.235 1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.273 -6.116 2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -11.063 -4.953 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.112 -5.954 0.863 1.00 0.00 H new ATOM 32 N CYS A 3 -2.994 -1.783 1.578 1.00 0.00 N ATOM 33 CA CYS A 3 -1.661 -1.232 1.662 1.00 0.00 C ATOM 34 C CYS A 3 -0.651 -2.196 1.091 1.00 0.00 C ATOM 35 O CYS A 3 -0.621 -3.373 1.468 1.00 0.00 O ATOM 36 CB CYS A 3 -1.276 -0.875 3.110 1.00 0.00 C ATOM 37 SG CYS A 3 -2.242 0.482 3.860 1.00 0.00 S ATOM 0 H CYS A 3 -3.068 -2.760 1.862 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.657 -0.313 1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.389 -1.765 3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.221 -0.603 3.132 1.00 0.00 H new ATOM 42 N TYR A 4 0.140 -1.716 0.169 1.00 0.00 N ATOM 43 CA TYR A 4 1.226 -2.489 -0.382 1.00 0.00 C ATOM 44 C TYR A 4 2.473 -2.149 0.390 1.00 0.00 C ATOM 45 O TYR A 4 2.843 -0.960 0.478 1.00 0.00 O ATOM 46 CB TYR A 4 1.446 -2.176 -1.866 1.00 0.00 C ATOM 47 CG TYR A 4 0.324 -2.598 -2.790 1.00 0.00 C ATOM 48 CD1 TYR A 4 0.147 -3.931 -3.124 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.534 -1.666 -3.355 1.00 0.00 C ATOM 50 CE1 TYR A 4 -0.848 -4.326 -3.990 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.536 -2.053 -4.219 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.687 -3.384 -4.534 1.00 0.00 C ATOM 53 OH TYR A 4 -2.675 -3.770 -5.405 1.00 0.00 O ATOM 0 H TYR A 4 0.052 -0.778 -0.223 1.00 0.00 H new ATOM 0 HA TYR A 4 0.986 -3.549 -0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.600 -1.102 -1.975 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.365 -2.664 -2.191 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.803 -4.675 -2.697 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.415 -0.620 -3.114 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.968 -5.370 -4.240 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.199 -1.315 -4.646 1.00 0.00 H new ATOM 0 HH TYR A 4 -3.180 -2.982 -5.697 1.00 0.00 H new ATOM 63 N LYS A 5 3.112 -3.147 0.972 1.00 0.00 N ATOM 64 CA LYS A 5 4.296 -2.910 1.758 1.00 0.00 C ATOM 65 C LYS A 5 5.516 -2.663 0.872 1.00 0.00 C ATOM 66 O LYS A 5 6.246 -3.568 0.458 1.00 0.00 O ATOM 67 CB LYS A 5 4.527 -3.985 2.844 1.00 0.00 C ATOM 68 CG LYS A 5 4.782 -5.405 2.347 1.00 0.00 C ATOM 69 CD LYS A 5 4.910 -6.392 3.506 1.00 0.00 C ATOM 70 CE LYS A 5 5.978 -5.974 4.522 1.00 0.00 C ATOM 71 NZ LYS A 5 7.326 -5.842 3.924 1.00 0.00 N ATOM 0 H LYS A 5 2.828 -4.125 0.912 1.00 0.00 H new ATOM 0 HA LYS A 5 4.130 -1.988 2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.377 -3.678 3.454 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.655 -4.003 3.498 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.966 -5.714 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.694 -5.424 1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.948 -6.480 4.011 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.155 -7.379 3.113 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.691 -5.023 4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.014 -6.709 5.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.011 -5.591 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.602 -6.745 3.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.312 -5.097 3.198 1.00 0.00 H new ATOM 85 N SER A 6 5.662 -1.444 0.540 1.00 0.00 N ATOM 86 CA SER A 6 6.706 -0.959 -0.274 1.00 0.00 C ATOM 87 C SER A 6 7.229 0.244 0.480 1.00 0.00 C ATOM 88 O SER A 6 6.751 0.501 1.585 1.00 0.00 O ATOM 89 CB SER A 6 6.088 -0.556 -1.623 1.00 0.00 C ATOM 90 OG SER A 6 7.056 -0.371 -2.654 1.00 0.00 O ATOM 0 H SER A 6 5.020 -0.712 0.845 1.00 0.00 H new ATOM 0 HA SER A 6 7.505 -1.674 -0.473 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.379 -1.323 -1.934 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.523 0.367 -1.495 1.00 0.00 H new ATOM 0 HG SER A 6 6.604 -0.118 -3.486 1.00 0.00 H new ATOM 96 N LYS A 7 8.192 0.938 -0.025 1.00 0.00 N ATOM 97 CA LYS A 7 8.638 2.131 0.648 1.00 0.00 C ATOM 98 C LYS A 7 8.568 3.329 -0.292 1.00 0.00 C ATOM 99 O LYS A 7 9.306 3.385 -1.278 1.00 0.00 O ATOM 100 CB LYS A 7 10.028 1.979 1.352 1.00 0.00 C ATOM 101 CG LYS A 7 11.234 1.603 0.475 1.00 0.00 C ATOM 102 CD LYS A 7 11.200 0.159 -0.002 1.00 0.00 C ATOM 103 CE LYS A 7 12.411 -0.166 -0.863 1.00 0.00 C ATOM 104 NZ LYS A 7 12.510 0.713 -2.041 1.00 0.00 N ATOM 0 H LYS A 7 8.686 0.712 -0.889 1.00 0.00 H new ATOM 0 HA LYS A 7 7.947 2.312 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.256 2.921 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.929 1.222 2.130 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.266 2.264 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.152 1.771 1.039 1.00 0.00 H new ATOM 0 HD2 LYS A 7 11.172 -0.510 0.858 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.288 -0.017 -0.572 1.00 0.00 H new ATOM 0 HE2 LYS A 7 13.316 -0.071 -0.264 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.353 -1.204 -1.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 13.195 0.315 -2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.579 0.788 -2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.826 1.658 -1.743 1.00 0.00 H new ATOM 118 N PRO A 8 7.641 4.279 -0.054 1.00 0.00 N ATOM 119 CA PRO A 8 6.671 4.231 1.061 1.00 0.00 C ATOM 120 C PRO A 8 5.499 3.256 0.779 1.00 0.00 C ATOM 121 O PRO A 8 5.239 2.909 -0.385 1.00 0.00 O ATOM 122 CB PRO A 8 6.149 5.671 1.106 1.00 0.00 C ATOM 123 CG PRO A 8 6.237 6.144 -0.299 1.00 0.00 C ATOM 124 CD PRO A 8 7.463 5.492 -0.876 1.00 0.00 C ATOM 0 HA PRO A 8 7.122 3.880 1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.124 5.710 1.474 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.750 6.290 1.771 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.345 5.867 -0.861 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.315 7.230 -0.341 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.326 5.245 -1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.331 6.148 -0.813 1.00 0.00 H new ATOM 132 N PRO A 9 4.818 2.751 1.830 1.00 0.00 N ATOM 133 CA PRO A 9 3.668 1.869 1.663 1.00 0.00 C ATOM 134 C PRO A 9 2.514 2.605 1.010 1.00 0.00 C ATOM 135 O PRO A 9 2.044 3.625 1.525 1.00 0.00 O ATOM 136 CB PRO A 9 3.290 1.463 3.097 1.00 0.00 C ATOM 137 CG PRO A 9 4.491 1.780 3.913 1.00 0.00 C ATOM 138 CD PRO A 9 5.133 2.960 3.251 1.00 0.00 C ATOM 0 HA PRO A 9 3.894 1.015 1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.418 2.015 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.041 0.403 3.155 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.215 2.011 4.942 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.175 0.932 3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.726 3.901 3.621 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.208 2.986 3.427 1.00 0.00 H new ATOM 146 N ILE A 10 2.082 2.120 -0.115 1.00 0.00 N ATOM 147 CA ILE A 10 1.003 2.757 -0.828 1.00 0.00 C ATOM 148 C ILE A 10 -0.317 2.229 -0.296 1.00 0.00 C ATOM 149 O ILE A 10 -0.591 1.021 -0.373 1.00 0.00 O ATOM 150 CB ILE A 10 1.102 2.520 -2.361 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.489 2.948 -2.893 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.006 3.273 -3.099 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.849 4.407 -2.636 1.00 0.00 C ATOM 0 H ILE A 10 2.457 1.284 -0.564 1.00 0.00 H new ATOM 0 HA ILE A 10 1.069 3.833 -0.667 1.00 0.00 H new ATOM 0 HB ILE A 10 0.976 1.453 -2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.249 2.315 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.524 2.763 -3.967 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.083 3.093 -4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.978 2.923 -2.751 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.086 4.341 -2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.838 4.615 -3.044 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.115 5.053 -3.117 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.852 4.597 -1.563 1.00 0.00 H new ATOM 165 N CYS A 11 -1.096 3.110 0.276 1.00 0.00 N ATOM 166 CA CYS A 11 -2.356 2.751 0.864 1.00 0.00 C ATOM 167 C CYS A 11 -3.525 3.381 0.133 1.00 0.00 C ATOM 168 O CYS A 11 -3.459 4.528 -0.314 1.00 0.00 O ATOM 169 CB CYS A 11 -2.386 3.107 2.347 1.00 0.00 C ATOM 170 SG CYS A 11 -1.203 2.159 3.362 1.00 0.00 S ATOM 0 H CYS A 11 -0.871 4.102 0.346 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.460 1.670 0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.175 4.170 2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.393 2.940 2.730 1.00 0.00 H new ATOM 175 N PHE A 12 -4.562 2.607 -0.007 1.00 0.00 N ATOM 176 CA PHE A 12 -5.793 2.995 -0.644 1.00 0.00 C ATOM 177 C PHE A 12 -6.891 2.949 0.396 1.00 0.00 C ATOM 178 O PHE A 12 -6.967 1.967 1.146 1.00 0.00 O ATOM 179 CB PHE A 12 -6.124 2.054 -1.812 1.00 0.00 C ATOM 180 CG PHE A 12 -5.101 2.077 -2.914 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.259 2.923 -3.992 1.00 0.00 C ATOM 182 CD2 PHE A 12 -3.979 1.261 -2.865 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.324 2.961 -5.002 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.042 1.296 -3.872 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.214 2.148 -4.942 1.00 0.00 C ATOM 0 H PHE A 12 -4.576 1.646 0.334 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.698 4.002 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.214 1.036 -1.433 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.095 2.328 -2.224 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.127 3.564 -4.044 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.840 0.592 -2.028 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.461 3.628 -5.841 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.173 0.657 -3.824 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.479 2.178 -5.733 1.00 0.00 H new ATOM 195 N PRO A 13 -7.749 4.006 0.476 1.00 0.00 N ATOM 196 CA PRO A 13 -8.817 4.154 1.516 1.00 0.00 C ATOM 197 C PRO A 13 -9.810 2.967 1.633 1.00 0.00 C ATOM 198 O PRO A 13 -10.671 2.955 2.516 1.00 0.00 O ATOM 199 CB PRO A 13 -9.558 5.440 1.107 1.00 0.00 C ATOM 200 CG PRO A 13 -9.142 5.709 -0.299 1.00 0.00 C ATOM 201 CD PRO A 13 -7.754 5.155 -0.445 1.00 0.00 C ATOM 0 HA PRO A 13 -8.360 4.186 2.505 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.638 5.310 1.179 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.292 6.271 1.761 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.825 5.235 -1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.157 6.778 -0.511 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.549 4.849 -1.471 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.997 5.891 -0.174 1.00 0.00 H new ATOM 209 N ASP A 14 -9.699 1.985 0.743 1.00 0.00 N ATOM 210 CA ASP A 14 -10.522 0.765 0.813 1.00 0.00 C ATOM 211 C ASP A 14 -9.974 -0.163 1.881 1.00 0.00 C ATOM 212 O ASP A 14 -10.618 -1.144 2.267 1.00 0.00 O ATOM 213 CB ASP A 14 -10.541 -0.003 -0.521 1.00 0.00 C ATOM 214 CG ASP A 14 -11.219 0.717 -1.658 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.469 0.769 -1.690 1.00 0.00 O ATOM 216 OD2 ASP A 14 -10.514 1.189 -2.577 1.00 0.00 O ATOM 0 H ASP A 14 -9.047 2.004 -0.041 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.538 1.081 1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.514 -0.224 -0.811 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.041 -0.959 -0.366 1.00 0.00 H new TER 221 ASP A 14