USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 175:sc= 0.00111 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.779 21.008 26.288 1.00 0.00 N ATOM 2 CA GLY A 1 20.838 20.805 25.321 1.00 0.00 C ATOM 3 C GLY A 1 21.685 21.991 24.881 1.00 0.00 C ATOM 4 O GLY A 1 21.348 23.142 25.150 1.00 0.00 O ATOM 0 H2 GLY A 1 19.303 20.103 26.476 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.514 20.054 25.729 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.387 20.376 24.427 1.00 0.00 H new ATOM 8 N LEU A 2 22.751 21.674 24.142 1.00 0.00 N ATOM 9 CA LEU A 2 23.668 22.679 23.644 1.00 0.00 C ATOM 10 C LEU A 2 23.986 22.665 22.156 1.00 0.00 C ATOM 11 O LEU A 2 24.217 23.734 21.595 1.00 0.00 O ATOM 12 CB LEU A 2 24.944 22.711 24.481 1.00 0.00 C ATOM 13 CG LEU A 2 24.723 23.253 25.890 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.876 22.893 26.823 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.723 24.773 26.014 1.00 0.00 C ATOM 0 H LEU A 2 22.994 20.719 23.879 1.00 0.00 H new ATOM 0 HA LEU A 2 23.108 23.607 23.761 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.354 21.703 24.546 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.688 23.326 23.974 1.00 0.00 H new ATOM 0 HG LEU A 2 23.755 22.817 26.138 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.680 23.297 27.816 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.969 21.809 26.884 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.803 23.316 26.436 1.00 0.00 H new ATOM 0 HD21 LEU A 2 24.558 25.053 27.054 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.684 25.165 25.680 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.927 25.188 25.396 1.00 0.00 H new ATOM 27 N SER A 3 23.919 21.506 21.498 1.00 0.00 N ATOM 28 CA SER A 3 24.232 21.246 20.108 1.00 0.00 C ATOM 29 C SER A 3 23.142 20.435 19.421 1.00 0.00 C ATOM 30 O SER A 3 22.225 19.870 20.012 1.00 0.00 O ATOM 31 CB SER A 3 25.604 20.601 19.940 1.00 0.00 C ATOM 32 OG SER A 3 26.567 21.631 19.978 1.00 0.00 O ATOM 0 H SER A 3 23.617 20.656 21.974 1.00 0.00 H new ATOM 0 HA SER A 3 24.273 22.215 19.611 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.786 19.877 20.734 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.660 20.060 18.996 1.00 0.00 H new ATOM 0 HG SER A 3 27.462 21.246 19.874 1.00 0.00 H new ATOM 38 N GLN A 4 23.261 20.297 18.098 1.00 0.00 N ATOM 39 CA GLN A 4 22.513 19.412 17.228 1.00 0.00 C ATOM 40 C GLN A 4 22.853 17.993 17.662 1.00 0.00 C ATOM 41 O GLN A 4 24.006 17.674 17.937 1.00 0.00 O ATOM 42 CB GLN A 4 23.039 19.616 15.810 1.00 0.00 C ATOM 43 CG GLN A 4 22.495 20.879 15.150 1.00 0.00 C ATOM 44 CD GLN A 4 22.576 20.655 13.647 1.00 0.00 C ATOM 45 OE1 GLN A 4 21.931 19.809 13.031 1.00 0.00 O ATOM 46 NE2 GLN A 4 23.466 21.434 13.027 1.00 0.00 N ATOM 0 H GLN A 4 23.940 20.850 17.574 1.00 0.00 H new ATOM 0 HA GLN A 4 21.440 19.598 17.271 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.128 19.666 15.836 1.00 0.00 H new ATOM 0 HB3 GLN A 4 22.774 18.751 15.202 1.00 0.00 H new ATOM 0 HG2 GLN A 4 21.466 21.065 15.459 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.079 21.751 15.444 1.00 0.00 H new ATOM 0 HE21 GLN A 4 23.991 22.130 13.557 1.00 0.00 H new ATOM 0 HE22 GLN A 4 23.621 21.333 12.024 1.00 0.00 H new ATOM 55 N GLY A 5 21.828 17.140 17.714 1.00 0.00 N ATOM 56 CA GLY A 5 22.042 15.806 18.238 1.00 0.00 C ATOM 57 C GLY A 5 20.832 14.915 17.991 1.00 0.00 C ATOM 58 O GLY A 5 20.117 15.075 17.004 1.00 0.00 O ATOM 0 H GLY A 5 20.876 17.346 17.409 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.922 15.366 17.770 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.244 15.861 19.308 1.00 0.00 H new ATOM 62 N VAL A 6 20.620 13.947 18.886 1.00 0.00 N ATOM 63 CA VAL A 6 19.572 12.947 18.858 1.00 0.00 C ATOM 64 C VAL A 6 18.567 12.959 20.001 1.00 0.00 C ATOM 65 O VAL A 6 17.448 12.472 19.846 1.00 0.00 O ATOM 66 CB VAL A 6 20.132 11.552 18.595 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.894 10.989 19.791 1.00 0.00 C ATOM 68 CG2 VAL A 6 18.975 10.615 18.257 1.00 0.00 C ATOM 0 H VAL A 6 21.223 13.842 19.702 1.00 0.00 H new ATOM 0 HA VAL A 6 18.961 13.254 18.009 1.00 0.00 H new ATOM 0 HB VAL A 6 20.837 11.629 17.767 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.270 9.995 19.548 1.00 0.00 H new ATOM 0 HG12 VAL A 6 21.731 11.645 20.031 1.00 0.00 H new ATOM 0 HG13 VAL A 6 20.226 10.924 20.650 1.00 0.00 H new ATOM 0 HG21 VAL A 6 19.361 9.614 18.067 1.00 0.00 H new ATOM 0 HG22 VAL A 6 18.277 10.582 19.094 1.00 0.00 H new ATOM 0 HG23 VAL A 6 18.459 10.980 17.369 1.00 0.00 H new ATOM 78 N GLU A 7 18.897 13.587 21.131 1.00 0.00 N ATOM 79 CA GLU A 7 18.094 13.692 22.333 1.00 0.00 C ATOM 80 C GLU A 7 17.652 15.126 22.583 1.00 0.00 C ATOM 81 O GLU A 7 18.393 15.856 23.237 1.00 0.00 O ATOM 82 CB GLU A 7 18.859 13.026 23.473 1.00 0.00 C ATOM 83 CG GLU A 7 18.099 12.760 24.771 1.00 0.00 C ATOM 84 CD GLU A 7 19.017 12.242 25.868 1.00 0.00 C ATOM 85 OE1 GLU A 7 20.063 11.619 25.585 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 18.550 12.241 27.028 1.00 0.00 O ATOM 0 H GLU A 7 19.793 14.065 21.229 1.00 0.00 H new ATOM 0 HA GLU A 7 17.150 13.157 22.232 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.245 12.074 23.108 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.721 13.650 23.710 1.00 0.00 H new ATOM 0 HG2 GLU A 7 17.617 13.679 25.105 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.308 12.034 24.586 1.00 0.00 H new ATOM 93 N PRO A 8 16.591 15.674 21.985 1.00 0.00 N ATOM 94 CA PRO A 8 16.243 17.078 22.078 1.00 0.00 C ATOM 95 C PRO A 8 15.964 17.554 23.497 1.00 0.00 C ATOM 96 O PRO A 8 15.341 16.899 24.329 1.00 0.00 O ATOM 97 CB PRO A 8 15.095 17.363 21.115 1.00 0.00 C ATOM 98 CG PRO A 8 14.662 16.016 20.546 1.00 0.00 C ATOM 99 CD PRO A 8 15.743 15.037 20.997 1.00 0.00 C ATOM 0 HA PRO A 8 17.113 17.664 21.782 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.268 17.850 21.631 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.414 18.036 20.319 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.682 15.724 20.923 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.588 16.051 19.459 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.285 14.142 21.418 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.339 14.718 20.142 1.00 0.00 H new ATOM 107 N ASP A 9 16.350 18.795 23.802 1.00 0.00 N ATOM 108 CA ASP A 9 16.565 19.467 25.068 1.00 0.00 C ATOM 109 C ASP A 9 15.938 20.850 24.977 1.00 0.00 C ATOM 110 O ASP A 9 14.917 21.092 25.619 1.00 0.00 O ATOM 111 CB ASP A 9 18.075 19.514 25.283 1.00 0.00 C ATOM 112 CG ASP A 9 18.588 20.415 26.397 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.813 20.641 27.351 1.00 0.00 O ATOM 0 H ASP A 9 16.547 19.443 23.039 1.00 0.00 H new ATOM 0 HA ASP A 9 16.106 18.958 25.915 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.420 18.499 25.482 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.540 19.831 24.350 1.00 0.00 H new ATOM 118 N ILE A 10 16.598 21.845 24.380 1.00 0.00 N ATOM 119 CA ILE A 10 15.952 23.126 24.177 1.00 0.00 C ATOM 120 C ILE A 10 15.201 23.096 22.853 1.00 0.00 C ATOM 121 O ILE A 10 15.474 22.194 22.064 1.00 0.00 O ATOM 122 CB ILE A 10 16.999 24.236 24.185 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.955 24.002 25.352 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.395 25.629 24.331 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.361 23.730 26.731 1.00 0.00 C ATOM 0 H ILE A 10 17.557 21.784 24.039 1.00 0.00 H new ATOM 0 HA ILE A 10 15.243 23.322 24.981 1.00 0.00 H new ATOM 0 HB ILE A 10 17.512 24.199 23.224 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.595 23.158 25.093 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.599 24.877 25.434 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.192 26.373 24.330 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.718 25.821 23.499 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.843 25.690 25.269 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.166 23.585 27.452 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.748 24.578 27.037 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.744 22.832 26.691 1.00 0.00 H new ATOM 137 N GLY A 11 14.352 24.069 22.512 1.00 0.00 N ATOM 138 CA GLY A 11 13.715 24.363 21.244 1.00 0.00 C ATOM 139 C GLY A 11 14.469 23.847 20.027 1.00 0.00 C ATOM 140 O GLY A 11 13.999 22.915 19.376 1.00 0.00 O ATOM 0 H GLY A 11 14.065 24.750 23.215 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.714 23.932 21.246 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.597 25.443 21.152 1.00 0.00 H new ATOM 144 N GLN A 12 15.726 24.255 19.834 1.00 0.00 N ATOM 145 CA GLN A 12 16.561 23.809 18.736 1.00 0.00 C ATOM 146 C GLN A 12 17.604 22.734 19.001 1.00 0.00 C ATOM 147 O GLN A 12 17.941 21.998 18.076 1.00 0.00 O ATOM 148 CB GLN A 12 17.310 25.062 18.291 1.00 0.00 C ATOM 149 CG GLN A 12 17.920 25.008 16.893 1.00 0.00 C ATOM 150 CD GLN A 12 18.419 26.375 16.444 1.00 0.00 C ATOM 151 OE1 GLN A 12 17.722 27.203 15.863 1.00 0.00 O ATOM 152 NE2 GLN A 12 19.657 26.719 16.804 1.00 0.00 N ATOM 0 H GLN A 12 16.193 24.917 20.453 1.00 0.00 H new ATOM 0 HA GLN A 12 15.889 23.337 18.020 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.624 25.908 18.335 1.00 0.00 H new ATOM 0 HB3 GLN A 12 18.107 25.260 19.008 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.747 24.298 16.884 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.177 24.641 16.185 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.253 26.047 17.287 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.007 27.654 16.596 1.00 0.00 H new ATOM 161 N THR A 13 18.065 22.524 20.236 1.00 0.00 N ATOM 162 CA THR A 13 19.225 21.718 20.563 1.00 0.00 C ATOM 163 C THR A 13 18.958 20.500 21.437 1.00 0.00 C ATOM 164 O THR A 13 17.812 20.267 21.813 1.00 0.00 O ATOM 165 CB THR A 13 20.304 22.587 21.200 1.00 0.00 C ATOM 166 OG1 THR A 13 19.827 22.975 22.469 1.00 0.00 O ATOM 167 CG2 THR A 13 20.650 23.768 20.297 1.00 0.00 C ATOM 0 H THR A 13 17.619 22.929 21.059 1.00 0.00 H new ATOM 0 HA THR A 13 19.559 21.312 19.608 1.00 0.00 H new ATOM 0 HB THR A 13 21.239 22.040 21.325 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.527 23.469 22.945 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.422 24.375 20.771 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.016 23.399 19.339 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.760 24.375 20.135 1.00 0.00 H new ATOM 175 N TYR A 14 20.019 19.711 21.618 1.00 0.00 N ATOM 176 CA TYR A 14 19.940 18.331 22.054 1.00 0.00 C ATOM 177 C TYR A 14 20.940 18.077 23.173 1.00 0.00 C ATOM 178 O TYR A 14 20.609 18.153 24.355 1.00 0.00 O ATOM 179 CB TYR A 14 20.158 17.414 20.854 1.00 0.00 C ATOM 180 CG TYR A 14 19.179 17.524 19.710 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.325 18.563 18.781 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.199 16.556 19.462 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.399 18.787 17.756 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.306 16.655 18.387 1.00 0.00 C ATOM 185 CZ TYR A 14 17.342 17.861 17.657 1.00 0.00 C ATOM 186 OH TYR A 14 16.379 18.037 16.708 1.00 0.00 O ATOM 0 H TYR A 14 20.975 20.029 21.460 1.00 0.00 H new ATOM 0 HA TYR A 14 18.952 18.118 22.461 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.157 17.604 20.462 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.146 16.384 21.210 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.183 19.214 18.859 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.129 15.704 20.122 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.490 19.623 17.079 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.629 15.853 18.132 1.00 0.00 H new ATOM 0 HH TYR A 14 15.722 17.312 16.770 1.00 0.00 H new ATOM 196 N PHE A 15 22.208 17.830 22.836 1.00 0.00 N ATOM 197 CA PHE A 15 23.344 17.613 23.708 1.00 0.00 C ATOM 198 C PHE A 15 24.605 18.210 23.097 1.00 0.00 C ATOM 199 O PHE A 15 24.633 18.385 21.881 1.00 0.00 O ATOM 200 CB PHE A 15 23.539 16.124 23.980 1.00 0.00 C ATOM 201 CG PHE A 15 22.627 15.588 25.057 1.00 0.00 C ATOM 202 CD1 PHE A 15 21.247 15.461 24.848 1.00 0.00 C ATOM 203 CD2 PHE A 15 23.186 15.421 26.329 1.00 0.00 C ATOM 204 CE1 PHE A 15 20.435 15.308 25.978 1.00 0.00 C ATOM 205 CE2 PHE A 15 22.377 15.112 27.430 1.00 0.00 C ATOM 206 CZ PHE A 15 20.989 15.150 27.254 1.00 0.00 C ATOM 0 H PHE A 15 22.481 17.774 21.855 1.00 0.00 H new ATOM 0 HA PHE A 15 23.147 18.112 24.657 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.367 15.568 23.058 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.575 15.948 24.270 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.826 15.480 23.854 1.00 0.00 H new ATOM 0 HD2 PHE A 15 24.252 15.531 26.463 1.00 0.00 H new ATOM 0 HE1 PHE A 15 19.361 15.312 25.863 1.00 0.00 H new ATOM 0 HE2 PHE A 15 22.811 14.853 28.385 1.00 0.00 H new ATOM 0 HZ PHE A 15 20.339 15.056 28.111 1.00 0.00 H new ATOM 216 N GLU A 16 25.693 18.451 23.831 1.00 0.00 N ATOM 217 CA GLU A 16 26.974 18.968 23.392 1.00 0.00 C ATOM 218 C GLU A 16 27.801 17.962 22.604 1.00 0.00 C ATOM 219 O GLU A 16 28.910 17.604 22.997 1.00 0.00 O ATOM 220 CB GLU A 16 27.766 19.607 24.528 1.00 0.00 C ATOM 221 CG GLU A 16 28.927 20.491 24.078 1.00 0.00 C ATOM 222 CD GLU A 16 30.096 20.664 25.037 1.00 0.00 C ATOM 223 OE1 GLU A 16 30.505 19.800 25.843 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 30.781 21.702 24.918 1.00 0.00 O ATOM 0 H GLU A 16 25.691 18.271 24.835 1.00 0.00 H new ATOM 0 HA GLU A 16 26.736 19.764 22.687 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.086 20.205 25.135 1.00 0.00 H new ATOM 0 HB3 GLU A 16 28.156 18.817 25.170 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.316 20.084 23.144 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.528 21.480 23.853 1.00 0.00 H new ATOM 231 N GLU A 17 27.216 17.504 21.494 1.00 0.00 N ATOM 232 CA GLU A 17 27.805 16.495 20.637 1.00 0.00 C ATOM 233 C GLU A 17 29.041 16.990 19.900 1.00 0.00 C ATOM 234 O GLU A 17 30.160 16.485 19.966 1.00 0.00 O ATOM 235 CB GLU A 17 26.686 15.945 19.756 1.00 0.00 C ATOM 236 CG GLU A 17 25.751 15.001 20.506 1.00 0.00 C ATOM 237 CD GLU A 17 24.854 14.196 19.576 1.00 0.00 C ATOM 238 OE1 GLU A 17 25.060 14.148 18.344 1.00 0.00 O ATOM 239 OE2 GLU A 17 24.110 13.356 20.128 1.00 0.00 O1- ATOM 0 H GLU A 17 26.307 17.834 21.169 1.00 0.00 H new ATOM 0 HA GLU A 17 28.213 15.671 21.222 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.108 16.775 19.351 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.123 15.418 18.908 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.344 14.317 21.113 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.131 15.580 21.191 1.00 0.00 H new