USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.156 (180deg=-0.156) USER MOD Single : A 4 SER OG : rot 180:sc= 0.19 USER MOD Single : A 5 LYS NZ :NH3+ 167:sc= 1.11 (180deg=0.849) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00247 USER MOD Single : A 13 ASN : amide:sc= 0.184 K(o=0.18,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.412 -0.218 1.153 1.00 62.43 N ATOM 2 CA GLY A 1 2.194 -0.068 -0.278 1.00 13.43 C ATOM 3 C GLY A 1 3.456 0.546 -0.851 1.00 40.42 C ATOM 4 O GLY A 1 4.535 0.045 -0.579 1.00 13.12 O ATOM 0 H2 GLY A 1 1.567 -0.638 1.591 1.00 62.43 H new ATOM 0 HA2 GLY A 1 1.989 -1.033 -0.741 1.00 13.43 H new ATOM 0 HA3 GLY A 1 1.331 0.569 -0.473 1.00 13.43 H new ATOM 8 N PHE A 2 3.344 1.629 -1.603 1.00 24.23 N ATOM 9 CA PHE A 2 4.515 2.260 -2.205 1.00 24.43 C ATOM 10 C PHE A 2 4.597 3.756 -1.901 1.00 20.13 C ATOM 11 O PHE A 2 4.328 4.584 -2.765 1.00 41.01 O ATOM 12 CB PHE A 2 4.494 2.000 -3.718 1.00 62.34 C ATOM 13 CG PHE A 2 4.382 0.539 -4.073 1.00 73.34 C ATOM 14 CD1 PHE A 2 5.517 -0.292 -4.049 1.00 73.53 C ATOM 15 CD2 PHE A 2 3.135 -0.020 -4.414 1.00 22.11 C ATOM 16 CE1 PHE A 2 5.411 -1.674 -4.354 1.00 20.34 C ATOM 17 CE2 PHE A 2 3.010 -1.405 -4.700 1.00 41.10 C ATOM 18 CZ PHE A 2 4.154 -2.233 -4.666 1.00 71.44 C ATOM 0 H PHE A 2 2.459 2.091 -1.813 1.00 24.23 H new ATOM 0 HA PHE A 2 5.409 1.818 -1.766 1.00 24.43 H new ATOM 0 HB2 PHE A 2 3.656 2.539 -4.160 1.00 62.34 H new ATOM 0 HB3 PHE A 2 5.403 2.405 -4.161 1.00 62.34 H new ATOM 0 HD1 PHE A 2 6.480 0.126 -3.796 1.00 73.53 H new ATOM 0 HD2 PHE A 2 2.262 0.614 -4.459 1.00 22.11 H new ATOM 0 HE1 PHE A 2 6.293 -2.298 -4.347 1.00 20.34 H new ATOM 0 HE2 PHE A 2 2.044 -1.824 -4.943 1.00 41.10 H new ATOM 0 HZ PHE A 2 4.067 -3.288 -4.878 1.00 71.44 H new ATOM 28 N GLY A 3 4.919 4.133 -0.672 1.00 72.10 N ATOM 29 CA GLY A 3 5.072 5.550 -0.379 1.00 33.11 C ATOM 30 C GLY A 3 5.347 5.928 1.062 1.00 23.33 C ATOM 31 O GLY A 3 5.516 5.085 1.933 1.00 63.13 O ATOM 0 H GLY A 3 5.075 3.502 0.114 1.00 72.10 H new ATOM 0 HA2 GLY A 3 5.886 5.937 -0.992 1.00 33.11 H new ATOM 0 HA3 GLY A 3 4.163 6.062 -0.696 1.00 33.11 H new ATOM 35 N SER A 4 5.406 7.226 1.321 1.00 32.02 N ATOM 36 CA SER A 4 5.654 7.755 2.655 1.00 51.42 C ATOM 37 C SER A 4 4.388 7.810 3.513 1.00 64.54 C ATOM 38 O SER A 4 3.601 8.755 3.417 1.00 1.53 O ATOM 39 CB SER A 4 6.220 9.162 2.474 1.00 3.43 C ATOM 40 OG SER A 4 5.832 9.645 1.193 1.00 75.10 O ATOM 0 H SER A 4 5.283 7.946 0.609 1.00 32.02 H new ATOM 0 HA SER A 4 6.348 7.098 3.179 1.00 51.42 H new ATOM 0 HB2 SER A 4 5.848 9.823 3.256 1.00 3.43 H new ATOM 0 HB3 SER A 4 7.307 9.147 2.560 1.00 3.43 H new ATOM 0 HG SER A 4 6.187 10.549 1.063 1.00 75.10 H new ATOM 46 N LYS A 5 4.180 6.795 4.341 1.00 53.15 N ATOM 47 CA LYS A 5 3.101 6.738 5.340 1.00 42.22 C ATOM 48 C LYS A 5 3.550 5.592 6.236 1.00 61.54 C ATOM 49 O LYS A 5 4.517 4.934 5.865 1.00 33.15 O ATOM 50 CB LYS A 5 1.765 6.417 4.661 1.00 11.35 C ATOM 51 CG LYS A 5 0.746 7.550 4.754 1.00 64.54 C ATOM 52 CD LYS A 5 -0.320 7.447 3.676 1.00 40.31 C ATOM 53 CE LYS A 5 -0.039 8.392 2.511 1.00 42.41 C ATOM 54 NZ LYS A 5 1.235 8.093 1.770 1.00 45.54 N ATOM 0 H LYS A 5 4.769 5.962 4.343 1.00 53.15 H new ATOM 0 HA LYS A 5 2.943 7.672 5.879 1.00 42.22 H new ATOM 0 HB2 LYS A 5 1.946 6.188 3.611 1.00 11.35 H new ATOM 0 HB3 LYS A 5 1.342 5.521 5.115 1.00 11.35 H new ATOM 0 HG2 LYS A 5 0.272 7.532 5.735 1.00 64.54 H new ATOM 0 HG3 LYS A 5 1.259 8.507 4.666 1.00 64.54 H new ATOM 0 HD2 LYS A 5 -0.368 6.422 3.309 1.00 40.31 H new ATOM 0 HD3 LYS A 5 -1.295 7.678 4.105 1.00 40.31 H new ATOM 0 HE2 LYS A 5 -0.873 8.346 1.811 1.00 42.41 H new ATOM 0 HE3 LYS A 5 0.004 9.414 2.888 1.00 42.41 H new ATOM 0 HZ1 LYS A 5 1.249 8.623 0.875 1.00 45.54 H new ATOM 0 HZ2 LYS A 5 2.049 8.375 2.352 1.00 45.54 H new ATOM 0 HZ3 LYS A 5 1.289 7.074 1.570 1.00 45.54 H new ATOM 68 N PRO A 6 2.881 5.331 7.377 1.00 73.25 N ATOM 69 CA PRO A 6 3.257 4.129 8.134 1.00 53.42 C ATOM 70 C PRO A 6 2.829 2.828 7.428 1.00 52.33 C ATOM 71 O PRO A 6 2.621 2.799 6.212 1.00 75.00 O ATOM 72 CB PRO A 6 2.546 4.360 9.478 1.00 31.40 C ATOM 73 CG PRO A 6 1.317 5.055 9.101 1.00 61.41 C ATOM 74 CD PRO A 6 1.768 6.032 8.051 1.00 3.21 C ATOM 0 HA PRO A 6 4.333 3.995 8.241 1.00 53.42 H new ATOM 0 HB2 PRO A 6 2.335 3.419 9.987 1.00 31.40 H new ATOM 0 HB3 PRO A 6 3.154 4.959 10.156 1.00 31.40 H new ATOM 0 HG2 PRO A 6 0.570 4.364 8.711 1.00 61.41 H new ATOM 0 HG3 PRO A 6 0.867 5.563 9.954 1.00 61.41 H new ATOM 0 HD2 PRO A 6 0.964 6.271 7.354 1.00 3.21 H new ATOM 0 HD3 PRO A 6 2.096 6.973 8.493 1.00 3.21 H new ATOM 82 N LEU A 7 2.723 1.759 8.206 1.00 44.13 N ATOM 83 CA LEU A 7 2.566 0.388 7.723 1.00 21.50 C ATOM 84 C LEU A 7 1.536 0.100 6.632 1.00 32.23 C ATOM 85 O LEU A 7 0.447 0.671 6.536 1.00 10.53 O ATOM 86 CB LEU A 7 2.299 -0.542 8.912 1.00 64.41 C ATOM 87 CG LEU A 7 3.371 -0.629 10.011 1.00 4.24 C ATOM 88 CD1 LEU A 7 2.849 -1.468 11.174 1.00 72.50 C ATOM 89 CD2 LEU A 7 4.685 -1.227 9.502 1.00 41.22 C ATOM 0 H LEU A 7 2.744 1.821 9.224 1.00 44.13 H new ATOM 0 HA LEU A 7 3.516 0.205 7.221 1.00 21.50 H new ATOM 0 HB2 LEU A 7 1.366 -0.228 9.379 1.00 64.41 H new ATOM 0 HB3 LEU A 7 2.138 -1.547 8.521 1.00 64.41 H new ATOM 0 HG LEU A 7 3.579 0.389 10.339 1.00 4.24 H new ATOM 0 HD11 LEU A 7 3.611 -1.527 11.951 1.00 72.50 H new ATOM 0 HD12 LEU A 7 1.950 -1.005 11.582 1.00 72.50 H new ATOM 0 HD13 LEU A 7 2.612 -2.472 10.821 1.00 72.50 H new ATOM 0 HD21 LEU A 7 5.407 -1.266 10.318 1.00 41.22 H new ATOM 0 HD22 LEU A 7 4.505 -2.235 9.128 1.00 41.22 H new ATOM 0 HD23 LEU A 7 5.079 -0.607 8.697 1.00 41.22 H new ATOM 101 N ASP A 8 1.962 -0.854 5.804 1.00 74.25 N ATOM 102 CA ASP A 8 1.360 -1.280 4.550 1.00 43.25 C ATOM 103 C ASP A 8 1.711 -2.731 4.358 1.00 53.52 C ATOM 104 O ASP A 8 2.717 -3.189 4.857 1.00 51.11 O ATOM 105 CB ASP A 8 2.056 -0.463 3.465 1.00 64.04 C ATOM 106 CG ASP A 8 1.526 -0.623 2.076 1.00 1.42 C ATOM 107 OD1 ASP A 8 0.435 -1.094 1.828 1.00 65.35 O ATOM 0 H ASP A 8 2.805 -1.389 6.014 1.00 74.25 H new ATOM 0 HA ASP A 8 0.278 -1.147 4.527 1.00 43.25 H new ATOM 0 HB2 ASP A 8 1.993 0.591 3.736 1.00 64.04 H new ATOM 0 HB3 ASP A 8 3.113 -0.729 3.461 1.00 64.04 H new ATOM 112 N SER A 9 1.035 -3.419 3.432 1.00 73.41 N ATOM 113 CA SER A 9 1.372 -4.785 3.037 1.00 40.02 C ATOM 114 C SER A 9 2.739 -4.893 2.365 1.00 41.21 C ATOM 115 O SER A 9 3.376 -5.935 2.408 1.00 12.12 O ATOM 116 CB SER A 9 0.301 -5.282 2.071 1.00 52.13 C ATOM 117 OG SER A 9 -0.980 -5.050 2.632 1.00 10.40 O ATOM 0 H SER A 9 0.232 -3.037 2.933 1.00 73.41 H new ATOM 0 HA SER A 9 1.414 -5.391 3.942 1.00 40.02 H new ATOM 0 HB2 SER A 9 0.390 -4.767 1.115 1.00 52.13 H new ATOM 0 HB3 SER A 9 0.437 -6.345 1.874 1.00 52.13 H new ATOM 0 HG SER A 9 -1.670 -5.367 2.013 1.00 10.40 H new ATOM 123 N PHE A 10 3.200 -3.791 1.787 1.00 33.21 N ATOM 124 CA PHE A 10 4.529 -3.710 1.177 1.00 65.13 C ATOM 125 C PHE A 10 5.377 -2.689 1.954 1.00 32.41 C ATOM 126 O PHE A 10 6.144 -1.901 1.421 1.00 65.30 O ATOM 127 CB PHE A 10 4.388 -3.415 -0.320 1.00 4.00 C ATOM 128 CG PHE A 10 5.589 -3.816 -1.137 1.00 74.15 C ATOM 129 CD1 PHE A 10 5.707 -5.133 -1.617 1.00 50.10 C ATOM 130 CD2 PHE A 10 6.598 -2.885 -1.439 1.00 51.00 C ATOM 131 CE1 PHE A 10 6.837 -5.529 -2.380 1.00 13.45 C ATOM 132 CE2 PHE A 10 7.742 -3.268 -2.186 1.00 41.03 C ATOM 133 CZ PHE A 10 7.858 -4.593 -2.660 1.00 72.12 C ATOM 0 H PHE A 10 2.665 -2.925 1.726 1.00 33.21 H new ATOM 0 HA PHE A 10 5.060 -4.660 1.242 1.00 65.13 H new ATOM 0 HB2 PHE A 10 3.510 -3.936 -0.702 1.00 4.00 H new ATOM 0 HB3 PHE A 10 4.209 -2.348 -0.455 1.00 4.00 H new ATOM 0 HD1 PHE A 10 4.929 -5.851 -1.403 1.00 50.10 H new ATOM 0 HD2 PHE A 10 6.501 -1.865 -1.098 1.00 51.00 H new ATOM 0 HE1 PHE A 10 6.916 -6.542 -2.745 1.00 13.45 H new ATOM 0 HE2 PHE A 10 8.521 -2.549 -2.391 1.00 41.03 H new ATOM 0 HZ PHE A 10 8.723 -4.890 -3.234 1.00 72.12 H new ATOM 143 N GLY A 11 5.218 -2.692 3.268 1.00 3.11 N ATOM 144 CA GLY A 11 6.049 -1.869 4.134 1.00 44.33 C ATOM 145 C GLY A 11 5.515 -0.494 4.476 1.00 5.31 C ATOM 146 O GLY A 11 5.023 -0.331 5.587 1.00 55.32 O ATOM 0 H GLY A 11 4.522 -3.254 3.758 1.00 3.11 H new ATOM 0 HA2 GLY A 11 6.214 -2.412 5.065 1.00 44.33 H new ATOM 0 HA3 GLY A 11 7.022 -1.748 3.658 1.00 44.33 H new ATOM 150 N LEU A 12 5.581 0.479 3.575 1.00 64.53 N ATOM 151 CA LEU A 12 5.155 1.858 3.877 1.00 11.22 C ATOM 152 C LEU A 12 4.187 2.368 2.807 1.00 14.24 C ATOM 153 O LEU A 12 4.356 2.052 1.635 1.00 24.21 O ATOM 154 CB LEU A 12 6.389 2.761 3.965 1.00 71.42 C ATOM 155 CG LEU A 12 7.452 2.455 5.034 1.00 41.12 C ATOM 156 CD1 LEU A 12 8.638 3.403 4.851 1.00 41.12 C ATOM 157 CD2 LEU A 12 6.931 2.572 6.470 1.00 0.45 C ATOM 0 H LEU A 12 5.925 0.347 2.624 1.00 64.53 H new ATOM 0 HA LEU A 12 4.633 1.872 4.834 1.00 11.22 H new ATOM 0 HB2 LEU A 12 6.882 2.743 2.993 1.00 71.42 H new ATOM 0 HB3 LEU A 12 6.041 3.781 4.127 1.00 71.42 H new ATOM 0 HG LEU A 12 7.749 1.416 4.892 1.00 41.12 H new ATOM 0 HD11 LEU A 12 9.394 3.190 5.607 1.00 41.12 H new ATOM 0 HD12 LEU A 12 9.067 3.262 3.859 1.00 41.12 H new ATOM 0 HD13 LEU A 12 8.300 4.434 4.957 1.00 41.12 H new ATOM 0 HD21 LEU A 12 7.735 2.342 7.169 1.00 0.45 H new ATOM 0 HD22 LEU A 12 6.576 3.587 6.647 1.00 0.45 H new ATOM 0 HD23 LEU A 12 6.111 1.870 6.618 1.00 0.45 H new ATOM 169 N ASN A 13 3.105 3.025 3.202 1.00 73.52 N ATOM 170 CA ASN A 13 1.949 3.170 2.305 1.00 11.14 C ATOM 171 C ASN A 13 1.898 4.302 1.268 1.00 12.25 C ATOM 172 O ASN A 13 2.437 5.390 1.458 1.00 64.05 O ATOM 173 CB ASN A 13 0.667 3.186 3.141 1.00 53.41 C ATOM 174 CG ASN A 13 -0.358 2.216 2.623 1.00 70.44 C ATOM 175 OD1 ASN A 13 -0.498 2.035 1.426 1.00 21.32 O ATOM 176 ND2 ASN A 13 -1.042 1.549 3.510 1.00 22.42 N ATOM 0 H ASN A 13 2.996 3.461 4.118 1.00 73.52 H new ATOM 0 HA ASN A 13 2.063 2.299 1.659 1.00 11.14 H new ATOM 0 HB2 ASN A 13 0.906 2.941 4.176 1.00 53.41 H new ATOM 0 HB3 ASN A 13 0.247 4.192 3.140 1.00 53.41 H new ATOM 0 HD21 ASN A 13 -1.721 0.849 3.210 1.00 22.42 H new ATOM 0 HD22 ASN A 13 -0.898 1.727 4.504 1.00 22.42 H new ATOM 183 N PHE A 14 1.197 4.054 0.172 1.00 42.31 N ATOM 184 CA PHE A 14 1.092 4.996 -0.947 1.00 63.13 C ATOM 185 C PHE A 14 0.013 6.041 -0.654 1.00 34.33 C ATOM 186 O PHE A 14 -0.594 6.023 0.420 1.00 3.51 O ATOM 187 CB PHE A 14 0.790 4.257 -2.262 1.00 52.33 C ATOM 188 CG PHE A 14 -0.582 3.627 -2.326 1.00 3.31 C ATOM 189 CD1 PHE A 14 -0.832 2.375 -1.736 1.00 32.44 C ATOM 190 CD2 PHE A 14 -1.629 4.277 -3.006 1.00 75.21 C ATOM 191 CE1 PHE A 14 -2.119 1.789 -1.788 1.00 2.10 C ATOM 192 CE2 PHE A 14 -2.922 3.707 -3.067 1.00 24.13 C ATOM 193 CZ PHE A 14 -3.169 2.460 -2.453 1.00 4.43 C ATOM 0 H PHE A 14 0.678 3.188 0.027 1.00 42.31 H new ATOM 0 HA PHE A 14 2.050 5.504 -1.062 1.00 63.13 H new ATOM 0 HB2 PHE A 14 0.893 4.958 -3.090 1.00 52.33 H new ATOM 0 HB3 PHE A 14 1.540 3.480 -2.408 1.00 52.33 H new ATOM 0 HD1 PHE A 14 -0.030 1.853 -1.236 1.00 32.44 H new ATOM 0 HD2 PHE A 14 -1.442 5.225 -3.488 1.00 75.21 H new ATOM 0 HE1 PHE A 14 -2.298 0.832 -1.321 1.00 2.10 H new ATOM 0 HE2 PHE A 14 -3.718 4.224 -3.582 1.00 24.13 H new ATOM 0 HZ PHE A 14 -4.155 2.022 -2.492 1.00 4.43 H new ATOM 203 N PHE A 15 -0.213 6.948 -1.594 1.00 51.54 N ATOM 204 CA PHE A 15 -1.348 7.863 -1.605 1.00 11.21 C ATOM 205 C PHE A 15 -1.608 7.890 -3.103 1.00 74.45 C ATOM 206 O PHE A 15 -0.572 7.676 -3.779 1.00 33.42 O ATOM 207 CB PHE A 15 -0.991 9.262 -1.100 1.00 64.02 C ATOM 208 CG PHE A 15 -2.188 10.153 -0.903 1.00 71.01 C ATOM 209 CD1 PHE A 15 -2.906 10.119 0.307 1.00 41.12 C ATOM 210 CD2 PHE A 15 -2.611 11.019 -1.924 1.00 21.53 C ATOM 211 CE1 PHE A 15 -4.024 10.966 0.513 1.00 50.54 C ATOM 212 CE2 PHE A 15 -3.729 11.874 -1.736 1.00 21.45 C ATOM 213 CZ PHE A 15 -4.434 11.849 -0.511 1.00 3.23 C ATOM 0 H PHE A 15 0.407 7.072 -2.395 1.00 51.54 H new ATOM 0 HA PHE A 15 -2.178 7.562 -0.966 1.00 11.21 H new ATOM 0 HB2 PHE A 15 -0.455 9.173 -0.155 1.00 64.02 H new ATOM 0 HB3 PHE A 15 -0.310 9.733 -1.809 1.00 64.02 H new ATOM 0 HD1 PHE A 15 -2.601 9.439 1.089 1.00 41.12 H new ATOM 0 HD2 PHE A 15 -2.079 11.035 -2.864 1.00 21.53 H new ATOM 0 HE1 PHE A 15 -4.561 10.936 1.450 1.00 50.54 H new ATOM 0 HE2 PHE A 15 -4.040 12.541 -2.526 1.00 21.45 H new ATOM 0 HZ PHE A 15 -5.281 12.501 -0.359 1.00 3.23 H new