USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 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 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0686 (180deg=-0.0686) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.859 -3.505 -0.027 1.00 65.31 N ATOM 2 CA GLY A 1 -9.463 -4.166 1.204 1.00 74.32 C ATOM 3 C GLY A 1 -8.048 -4.705 1.143 1.00 1.22 C ATOM 4 O GLY A 1 -7.437 -4.980 2.175 1.00 64.21 O ATOM 0 H2 GLY A 1 -10.834 -3.154 0.065 1.00 65.31 H new ATOM 0 HA2 GLY A 1 -9.545 -3.463 2.033 1.00 74.32 H new ATOM 0 HA3 GLY A 1 -10.152 -4.985 1.411 1.00 74.32 H new ATOM 8 N ILE A 2 -7.527 -4.859 -0.070 1.00 31.13 N ATOM 9 CA ILE A 2 -6.175 -5.369 -0.261 1.00 41.03 C ATOM 10 C ILE A 2 -5.145 -4.250 -0.158 1.00 43.15 C ATOM 11 O ILE A 2 -5.380 -3.131 -0.614 1.00 52.00 O ATOM 12 CB ILE A 2 -6.024 -6.067 -1.625 1.00 63.15 C ATOM 13 CG1 ILE A 2 -7.106 -7.136 -1.799 1.00 23.54 C ATOM 14 CG2 ILE A 2 -4.639 -6.683 -1.754 1.00 51.21 C ATOM 15 CD1 ILE A 2 -7.083 -8.200 -0.725 1.00 61.02 C ATOM 0 H ILE A 2 -8.021 -4.638 -0.935 1.00 31.13 H new ATOM 0 HA ILE A 2 -5.998 -6.096 0.531 1.00 41.03 H new ATOM 0 HB ILE A 2 -6.145 -5.323 -2.412 1.00 63.15 H new ATOM 0 HG12 ILE A 2 -8.084 -6.654 -1.801 1.00 23.54 H new ATOM 0 HG13 ILE A 2 -6.983 -7.611 -2.772 1.00 23.54 H new ATOM 0 HG21 ILE A 2 -4.547 -7.173 -2.723 1.00 51.21 H new ATOM 0 HG22 ILE A 2 -3.884 -5.901 -1.670 1.00 51.21 H new ATOM 0 HG23 ILE A 2 -4.492 -7.417 -0.961 1.00 51.21 H new ATOM 0 HD11 ILE A 2 -7.877 -8.923 -0.912 1.00 61.02 H new ATOM 0 HD12 ILE A 2 -6.119 -8.708 -0.737 1.00 61.02 H new ATOM 0 HD13 ILE A 2 -7.237 -7.737 0.250 1.00 61.02 H new ATOM 27 N CYS A 3 -4.001 -4.560 0.443 1.00 30.01 N ATOM 28 CA CYS A 3 -2.932 -3.581 0.604 1.00 60.14 C ATOM 29 C CYS A 3 -1.659 -4.043 -0.100 1.00 35.11 C ATOM 30 O CYS A 3 -1.248 -5.196 0.032 1.00 11.03 O ATOM 31 CB CYS A 3 -2.649 -3.344 2.089 1.00 40.52 C ATOM 32 SG CYS A 3 -3.735 -2.104 2.865 1.00 42.24 S ATOM 0 H CYS A 3 -3.790 -5.481 0.827 1.00 30.01 H new ATOM 0 HA CYS A 3 -3.259 -2.646 0.149 1.00 60.14 H new ATOM 0 HB2 CYS A 3 -2.754 -4.288 2.623 1.00 40.52 H new ATOM 0 HB3 CYS A 3 -1.613 -3.026 2.204 1.00 40.52 H new ATOM 37 N PHE A 4 -1.041 -3.135 -0.848 1.00 72.34 N ATOM 38 CA PHE A 4 0.184 -3.449 -1.574 1.00 54.42 C ATOM 39 C PHE A 4 1.328 -2.542 -1.129 1.00 74.41 C ATOM 40 O PHE A 4 1.165 -1.327 -1.019 1.00 14.54 O ATOM 41 CB PHE A 4 -0.040 -3.305 -3.081 1.00 64.14 C ATOM 42 CG PHE A 4 -0.364 -1.902 -3.507 1.00 4.12 C ATOM 43 CD1 PHE A 4 -1.641 -1.392 -3.345 1.00 32.32 C ATOM 44 CD2 PHE A 4 0.611 -1.093 -4.070 1.00 62.53 C ATOM 45 CE1 PHE A 4 -1.943 -0.101 -3.736 1.00 4.34 C ATOM 46 CE2 PHE A 4 0.316 0.200 -4.461 1.00 14.42 C ATOM 47 CZ PHE A 4 -0.963 0.695 -4.297 1.00 64.13 C ATOM 0 H PHE A 4 -1.368 -2.176 -0.967 1.00 72.34 H new ATOM 0 HA PHE A 4 0.455 -4.481 -1.351 1.00 54.42 H new ATOM 0 HB2 PHE A 4 0.855 -3.638 -3.607 1.00 64.14 H new ATOM 0 HB3 PHE A 4 -0.853 -3.965 -3.384 1.00 64.14 H new ATOM 0 HD1 PHE A 4 -2.411 -2.011 -2.908 1.00 32.32 H new ATOM 0 HD2 PHE A 4 1.611 -1.477 -4.205 1.00 62.53 H new ATOM 0 HE1 PHE A 4 -2.943 0.285 -3.603 1.00 4.34 H new ATOM 0 HE2 PHE A 4 1.085 0.822 -4.894 1.00 14.42 H new ATOM 0 HZ PHE A 4 -1.197 1.703 -4.607 1.00 64.13 H new ATOM 57 N LYS A 5 2.485 -3.142 -0.872 1.00 3.34 N ATOM 58 CA LYS A 5 3.658 -2.391 -0.440 1.00 32.10 C ATOM 59 C LYS A 5 4.654 -2.230 -1.584 1.00 33.13 C ATOM 60 O LYS A 5 4.924 -3.178 -2.322 1.00 42.00 O ATOM 61 CB LYS A 5 4.331 -3.092 0.741 1.00 40.12 C ATOM 62 CG LYS A 5 5.667 -2.483 1.130 1.00 74.13 C ATOM 63 CD LYS A 5 5.943 -2.646 2.615 1.00 62.21 C ATOM 64 CE LYS A 5 6.659 -3.956 2.908 1.00 21.21 C ATOM 65 NZ LYS A 5 7.466 -3.879 4.158 1.00 73.42 N ATOM 0 H LYS A 5 2.636 -4.147 -0.955 1.00 3.34 H new ATOM 0 HA LYS A 5 3.328 -1.400 -0.127 1.00 32.10 H new ATOM 0 HB2 LYS A 5 3.662 -3.059 1.601 1.00 40.12 H new ATOM 0 HB3 LYS A 5 4.479 -4.143 0.492 1.00 40.12 H new ATOM 0 HG2 LYS A 5 6.464 -2.956 0.557 1.00 74.13 H new ATOM 0 HG3 LYS A 5 5.674 -1.424 0.872 1.00 74.13 H new ATOM 0 HD2 LYS A 5 6.550 -1.812 2.967 1.00 62.21 H new ATOM 0 HD3 LYS A 5 5.004 -2.612 3.167 1.00 62.21 H new ATOM 0 HE2 LYS A 5 5.927 -4.758 2.997 1.00 21.21 H new ATOM 0 HE3 LYS A 5 7.309 -4.210 2.071 1.00 21.21 H new ATOM 0 HZ1 LYS A 5 7.938 -4.791 4.323 1.00 73.42 H new ATOM 0 HZ2 LYS A 5 8.182 -3.130 4.064 1.00 73.42 H new ATOM 0 HZ3 LYS A 5 6.842 -3.662 4.961 1.00 73.42 H new ATOM 79 N ASP A 6 5.196 -1.026 -1.725 1.00 21.22 N ATOM 80 CA ASP A 6 6.165 -0.742 -2.778 1.00 61.33 C ATOM 81 C ASP A 6 7.584 -1.042 -2.306 1.00 33.34 C ATOM 82 O ASP A 6 7.862 -1.123 -1.109 1.00 3.23 O ATOM 83 CB ASP A 6 6.058 0.718 -3.218 1.00 33.54 C ATOM 84 CG ASP A 6 5.041 0.916 -4.326 1.00 63.22 C ATOM 85 OD1 ASP A 6 5.355 0.580 -5.486 1.00 34.11 O ATOM 86 OD2 ASP A 6 3.932 1.408 -4.031 1.00 53.14 O ATOM 0 H ASP A 6 4.981 -0.231 -1.124 1.00 21.22 H new ATOM 0 HA ASP A 6 5.941 -1.387 -3.628 1.00 61.33 H new ATOM 0 HB2 ASP A 6 5.782 1.333 -2.362 1.00 33.54 H new ATOM 0 HB3 ASP A 6 7.034 1.064 -3.558 1.00 33.54 H new ATOM 91 N PRO A 7 8.504 -1.212 -3.267 1.00 12.01 N ATOM 92 CA PRO A 7 9.910 -1.505 -2.974 1.00 53.01 C ATOM 93 C PRO A 7 10.634 -0.315 -2.355 1.00 3.52 C ATOM 94 O PRO A 7 11.643 -0.478 -1.667 1.00 35.24 O ATOM 95 CB PRO A 7 10.498 -1.833 -4.349 1.00 22.33 C ATOM 96 CG PRO A 7 9.621 -1.116 -5.316 1.00 54.12 C ATOM 97 CD PRO A 7 8.243 -1.129 -4.714 1.00 65.04 C ATOM 0 HA PRO A 7 10.015 -2.310 -2.247 1.00 53.01 H new ATOM 0 HB2 PRO A 7 11.532 -1.497 -4.428 1.00 22.33 H new ATOM 0 HB3 PRO A 7 10.497 -2.907 -4.534 1.00 22.33 H new ATOM 0 HG2 PRO A 7 9.968 -0.095 -5.475 1.00 54.12 H new ATOM 0 HG3 PRO A 7 9.627 -1.609 -6.288 1.00 54.12 H new ATOM 0 HD2 PRO A 7 7.684 -0.229 -4.971 1.00 65.04 H new ATOM 0 HD3 PRO A 7 7.658 -1.979 -5.066 1.00 65.04 H new ATOM 105 N PHE A 8 10.114 0.883 -2.603 1.00 71.32 N ATOM 106 CA PHE A 8 10.712 2.101 -2.070 1.00 71.42 C ATOM 107 C PHE A 8 10.404 2.252 -0.583 1.00 25.24 C ATOM 108 O PHE A 8 11.112 2.953 0.140 1.00 61.24 O ATOM 109 CB PHE A 8 10.198 3.323 -2.834 1.00 4.11 C ATOM 110 CG PHE A 8 10.703 3.402 -4.247 1.00 33.00 C ATOM 111 CD1 PHE A 8 10.106 2.657 -5.253 1.00 64.42 C ATOM 112 CD2 PHE A 8 11.774 4.219 -4.570 1.00 25.21 C ATOM 113 CE1 PHE A 8 10.568 2.728 -6.553 1.00 74.02 C ATOM 114 CE2 PHE A 8 12.240 4.294 -5.868 1.00 15.54 C ATOM 115 CZ PHE A 8 11.637 3.546 -6.861 1.00 11.12 C ATOM 0 H PHE A 8 9.280 1.036 -3.170 1.00 71.32 H new ATOM 0 HA PHE A 8 11.793 2.030 -2.195 1.00 71.42 H new ATOM 0 HB2 PHE A 8 9.108 3.302 -2.847 1.00 4.11 H new ATOM 0 HB3 PHE A 8 10.493 4.226 -2.300 1.00 4.11 H new ATOM 0 HD1 PHE A 8 9.271 2.014 -5.017 1.00 64.42 H new ATOM 0 HD2 PHE A 8 12.250 4.804 -3.798 1.00 25.21 H new ATOM 0 HE1 PHE A 8 10.093 2.144 -7.328 1.00 74.02 H new ATOM 0 HE2 PHE A 8 13.075 4.937 -6.107 1.00 15.54 H new ATOM 0 HZ PHE A 8 12.001 3.601 -7.876 1.00 11.12 H new ATOM 125 N GLY A 9 9.343 1.590 -0.133 1.00 74.14 N ATOM 126 CA GLY A 9 8.959 1.663 1.264 1.00 4.11 C ATOM 127 C GLY A 9 7.692 2.468 1.476 1.00 40.15 C ATOM 128 O GLY A 9 7.393 2.886 2.595 1.00 43.42 O ATOM 0 H GLY A 9 8.742 1.004 -0.712 1.00 74.14 H new ATOM 0 HA2 GLY A 9 8.814 0.654 1.651 1.00 4.11 H new ATOM 0 HA3 GLY A 9 9.770 2.111 1.838 1.00 4.11 H new ATOM 132 N SER A 10 6.943 2.685 0.400 1.00 2.33 N ATOM 133 CA SER A 10 5.704 3.449 0.471 1.00 70.01 C ATOM 134 C SER A 10 4.528 2.545 0.828 1.00 40.15 C ATOM 135 O SER A 10 4.333 1.491 0.221 1.00 63.14 O ATOM 136 CB SER A 10 5.435 4.152 -0.860 1.00 32.15 C ATOM 137 OG SER A 10 6.191 5.346 -0.969 1.00 45.35 O ATOM 0 H SER A 10 7.173 2.342 -0.533 1.00 2.33 H new ATOM 0 HA SER A 10 5.814 4.200 1.254 1.00 70.01 H new ATOM 0 HB2 SER A 10 5.684 3.484 -1.684 1.00 32.15 H new ATOM 0 HB3 SER A 10 4.373 4.381 -0.945 1.00 32.15 H new ATOM 0 HG SER A 10 6.002 5.775 -1.829 1.00 45.35 H new ATOM 143 N THR A 11 3.746 2.964 1.818 1.00 40.21 N ATOM 144 CA THR A 11 2.590 2.193 2.257 1.00 42.20 C ATOM 145 C THR A 11 1.310 2.699 1.602 1.00 51.23 C ATOM 146 O THR A 11 0.865 3.817 1.865 1.00 2.22 O ATOM 147 CB THR A 11 2.426 2.249 3.788 1.00 5.14 C ATOM 148 OG1 THR A 11 3.712 2.252 4.418 1.00 60.14 O ATOM 149 CG2 THR A 11 1.612 1.066 4.290 1.00 10.32 C ATOM 0 H THR A 11 3.893 3.833 2.331 1.00 40.21 H new ATOM 0 HA THR A 11 2.766 1.161 1.955 1.00 42.20 H new ATOM 0 HB THR A 11 1.895 3.167 4.041 1.00 5.14 H new ATOM 0 HG1 THR A 11 3.600 2.289 5.391 1.00 60.14 H new ATOM 0 HG21 THR A 11 1.510 1.128 5.373 1.00 10.32 H new ATOM 0 HG22 THR A 11 0.624 1.084 3.831 1.00 10.32 H new ATOM 0 HG23 THR A 11 2.118 0.138 4.026 1.00 10.32 H new ATOM 157 N LEU A 12 0.721 1.870 0.748 1.00 40.33 N ATOM 158 CA LEU A 12 -0.510 2.233 0.054 1.00 41.22 C ATOM 159 C LEU A 12 -1.534 1.105 0.137 1.00 33.35 C ATOM 160 O LEU A 12 -1.187 -0.072 0.036 1.00 53.44 O ATOM 161 CB LEU A 12 -0.215 2.563 -1.410 1.00 11.32 C ATOM 162 CG LEU A 12 0.554 3.860 -1.663 1.00 13.13 C ATOM 163 CD1 LEU A 12 0.787 4.060 -3.152 1.00 32.25 C ATOM 164 CD2 LEU A 12 -0.193 5.048 -1.073 1.00 15.53 C ATOM 0 H LEU A 12 1.076 0.941 0.519 1.00 40.33 H new ATOM 0 HA LEU A 12 -0.927 3.114 0.541 1.00 41.22 H new ATOM 0 HB2 LEU A 12 0.352 1.738 -1.841 1.00 11.32 H new ATOM 0 HB3 LEU A 12 -1.162 2.614 -1.948 1.00 11.32 H new ATOM 0 HG LEU A 12 1.524 3.787 -1.171 1.00 13.13 H new ATOM 0 HD11 LEU A 12 1.336 4.988 -3.313 1.00 32.25 H new ATOM 0 HD12 LEU A 12 1.365 3.224 -3.545 1.00 32.25 H new ATOM 0 HD13 LEU A 12 -0.172 4.112 -3.667 1.00 32.25 H new ATOM 0 HD21 LEU A 12 0.369 5.962 -1.263 1.00 15.53 H new ATOM 0 HD22 LEU A 12 -1.177 5.125 -1.535 1.00 15.53 H new ATOM 0 HD23 LEU A 12 -0.307 4.909 0.002 1.00 15.53 H new ATOM 176 N CYS A 13 -2.798 1.473 0.318 1.00 14.33 N ATOM 177 CA CYS A 13 -3.874 0.494 0.411 1.00 65.54 C ATOM 178 C CYS A 13 -4.909 0.717 -0.687 1.00 55.10 C ATOM 179 O CYS A 13 -5.136 1.845 -1.122 1.00 10.32 O ATOM 180 CB CYS A 13 -4.546 0.573 1.784 1.00 31.25 C ATOM 181 SG CYS A 13 -3.562 -0.148 3.136 1.00 44.32 S ATOM 0 H CYS A 13 -3.102 2.443 0.403 1.00 14.33 H new ATOM 0 HA CYS A 13 -3.441 -0.498 0.282 1.00 65.54 H new ATOM 0 HB2 CYS A 13 -4.752 1.618 2.016 1.00 31.25 H new ATOM 0 HB3 CYS A 13 -5.507 0.062 1.736 1.00 31.25 H new ATOM 186 N ALA A 14 -5.536 -0.369 -1.132 1.00 24.21 N ATOM 187 CA ALA A 14 -6.547 -0.292 -2.177 1.00 74.50 C ATOM 188 C ALA A 14 -7.946 -0.171 -1.581 1.00 63.44 C ATOM 189 O ALA A 14 -8.180 -0.494 -0.416 1.00 44.44 O ATOM 190 CB ALA A 14 -6.463 -1.511 -3.084 1.00 10.00 C ATOM 0 H ALA A 14 -5.360 -1.311 -0.784 1.00 24.21 H new ATOM 0 HA ALA A 14 -6.353 0.603 -2.769 1.00 74.50 H new ATOM 0 HB1 ALA A 14 -7.225 -1.440 -3.861 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.477 -1.554 -3.546 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -6.627 -2.414 -2.496 1.00 10.00 H new ATOM 196 N PRO A 15 -8.899 0.308 -2.394 1.00 4.32 N ATOM 197 CA PRO A 15 -10.290 0.483 -1.967 1.00 13.11 C ATOM 198 C PRO A 15 -11.003 -0.847 -1.754 1.00 40.32 C ATOM 199 O PRO A 15 -12.046 -0.906 -1.104 1.00 35.31 O ATOM 200 CB PRO A 15 -10.924 1.250 -3.131 1.00 50.11 C ATOM 201 CG PRO A 15 -10.090 0.900 -4.314 1.00 4.33 C ATOM 202 CD PRO A 15 -8.691 0.714 -3.795 1.00 62.11 C ATOM 0 HA PRO A 15 -10.361 0.999 -1.009 1.00 13.11 H new ATOM 0 HB2 PRO A 15 -11.963 0.957 -3.279 1.00 50.11 H new ATOM 0 HB3 PRO A 15 -10.919 2.324 -2.947 1.00 50.11 H new ATOM 0 HG2 PRO A 15 -10.453 -0.010 -4.792 1.00 4.33 H new ATOM 0 HG3 PRO A 15 -10.126 1.690 -5.064 1.00 4.33 H new ATOM 0 HD2 PRO A 15 -8.151 -0.047 -4.358 1.00 62.11 H new ATOM 0 HD3 PRO A 15 -8.111 1.634 -3.865 1.00 62.11 H new ATOM 210 N ASP A 16 -10.433 -1.914 -2.306 1.00 24.45 N ATOM 211 CA ASP A 16 -11.014 -3.245 -2.175 1.00 70.33 C ATOM 212 C ASP A 16 -11.001 -3.702 -0.719 1.00 71.00 C ATOM 213 O ASP A 16 -11.799 -4.551 -0.317 1.00 33.24 O ATOM 214 CB ASP A 16 -10.251 -4.245 -3.044 1.00 65.15 C ATOM 215 CG ASP A 16 -10.968 -5.576 -3.160 1.00 3.32 C ATOM 216 OD1 ASP A 16 -11.988 -5.638 -3.876 1.00 34.44 O ATOM 217 OD2 ASP A 16 -10.509 -6.555 -2.535 1.00 51.14 O ATOM 0 H ASP A 16 -9.570 -1.882 -2.848 1.00 24.45 H new ATOM 0 HA ASP A 16 -12.049 -3.198 -2.513 1.00 70.33 H new ATOM 0 HB2 ASP A 16 -10.110 -3.824 -4.039 1.00 65.15 H new ATOM 0 HB3 ASP A 16 -9.259 -4.406 -2.622 1.00 65.15 H new TER 222 ASP A 16