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= -0.0866 (180deg=-0.0866) USER MOD Single : A 4 SER OG : rot 61:sc= 0.145 USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= -0.735 (180deg=-0.858) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00342 USER MOD Single : A 13 ASN : amide:sc= 0.135 K(o=0.13,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.044 -0.316 1.162 1.00 13.00 N ATOM 2 CA GLY A 1 1.804 -0.046 -0.247 1.00 45.03 C ATOM 3 C GLY A 1 3.203 0.425 -0.587 1.00 30.34 C ATOM 4 O GLY A 1 4.109 -0.073 0.080 1.00 11.32 O ATOM 0 H2 GLY A 1 1.169 -0.665 1.603 1.00 13.00 H new ATOM 0 HA2 GLY A 1 1.500 -0.930 -0.808 1.00 45.03 H new ATOM 0 HA3 GLY A 1 1.042 0.715 -0.415 1.00 45.03 H new ATOM 8 N PHE A 2 3.407 1.415 -1.440 1.00 20.20 N ATOM 9 CA PHE A 2 4.718 2.056 -1.499 1.00 70.12 C ATOM 10 C PHE A 2 4.586 3.572 -1.531 1.00 62.23 C ATOM 11 O PHE A 2 4.081 4.136 -2.497 1.00 33.33 O ATOM 12 CB PHE A 2 5.523 1.540 -2.686 1.00 14.54 C ATOM 13 CG PHE A 2 6.978 1.884 -2.595 1.00 51.25 C ATOM 14 CD1 PHE A 2 7.842 1.074 -1.841 1.00 42.02 C ATOM 15 CD2 PHE A 2 7.488 3.025 -3.237 1.00 2.13 C ATOM 16 CE1 PHE A 2 9.215 1.392 -1.723 1.00 71.50 C ATOM 17 CE2 PHE A 2 8.861 3.361 -3.129 1.00 72.54 C ATOM 18 CZ PHE A 2 9.729 2.539 -2.371 1.00 61.41 C ATOM 0 H PHE A 2 2.709 1.786 -2.084 1.00 20.20 H new ATOM 0 HA PHE A 2 5.263 1.795 -0.592 1.00 70.12 H new ATOM 0 HB2 PHE A 2 5.414 0.457 -2.750 1.00 14.54 H new ATOM 0 HB3 PHE A 2 5.113 1.957 -3.606 1.00 14.54 H new ATOM 0 HD1 PHE A 2 7.453 0.197 -1.345 1.00 42.02 H new ATOM 0 HD2 PHE A 2 6.828 3.652 -3.818 1.00 2.13 H new ATOM 0 HE1 PHE A 2 9.869 0.761 -1.140 1.00 71.50 H new ATOM 0 HE2 PHE A 2 9.244 4.242 -3.624 1.00 72.54 H new ATOM 0 HZ PHE A 2 10.777 2.786 -2.288 1.00 61.41 H new ATOM 28 N GLY A 3 4.986 4.228 -0.454 1.00 15.45 N ATOM 29 CA GLY A 3 4.916 5.675 -0.377 1.00 33.22 C ATOM 30 C GLY A 3 5.188 6.159 1.032 1.00 74.13 C ATOM 31 O GLY A 3 5.547 5.385 1.913 1.00 10.51 O ATOM 0 H GLY A 3 5.363 3.778 0.380 1.00 15.45 H new ATOM 0 HA2 GLY A 3 5.641 6.114 -1.062 1.00 33.22 H new ATOM 0 HA3 GLY A 3 3.930 6.012 -0.697 1.00 33.22 H new ATOM 35 N SER A 4 5.047 7.457 1.249 1.00 41.24 N ATOM 36 CA SER A 4 5.333 8.090 2.533 1.00 61.15 C ATOM 37 C SER A 4 4.179 8.024 3.541 1.00 62.45 C ATOM 38 O SER A 4 3.413 8.979 3.669 1.00 23.53 O ATOM 39 CB SER A 4 5.663 9.547 2.212 1.00 65.30 C ATOM 40 OG SER A 4 4.929 9.921 1.052 1.00 74.05 O ATOM 0 H SER A 4 4.728 8.110 0.533 1.00 41.24 H new ATOM 0 HA SER A 4 6.152 7.557 3.016 1.00 61.15 H new ATOM 0 HB2 SER A 4 5.401 10.191 3.052 1.00 65.30 H new ATOM 0 HB3 SER A 4 6.733 9.666 2.040 1.00 65.30 H new ATOM 0 HG SER A 4 3.969 9.829 1.228 1.00 74.05 H new ATOM 46 N LYS A 5 4.009 6.904 4.232 1.00 35.00 N ATOM 47 CA LYS A 5 3.009 6.755 5.305 1.00 41.42 C ATOM 48 C LYS A 5 3.515 5.615 6.184 1.00 54.33 C ATOM 49 O LYS A 5 4.463 4.958 5.772 1.00 73.32 O ATOM 50 CB LYS A 5 1.646 6.402 4.698 1.00 5.44 C ATOM 51 CG LYS A 5 0.603 7.519 4.810 1.00 45.33 C ATOM 52 CD LYS A 5 -0.439 7.461 3.699 1.00 3.43 C ATOM 53 CE LYS A 5 -0.103 8.422 2.562 1.00 74.42 C ATOM 54 NZ LYS A 5 1.193 8.089 1.887 1.00 52.33 N ATOM 0 H LYS A 5 4.561 6.062 4.069 1.00 35.00 H new ATOM 0 HA LYS A 5 2.882 7.673 5.879 1.00 41.42 H new ATOM 0 HB2 LYS A 5 1.783 6.151 3.646 1.00 5.44 H new ATOM 0 HB3 LYS A 5 1.261 5.509 5.191 1.00 5.44 H new ATOM 0 HG2 LYS A 5 0.103 7.449 5.776 1.00 45.33 H new ATOM 0 HG3 LYS A 5 1.106 8.485 4.781 1.00 45.33 H new ATOM 0 HD2 LYS A 5 -0.501 6.444 3.310 1.00 3.43 H new ATOM 0 HD3 LYS A 5 -1.420 7.707 4.106 1.00 3.43 H new ATOM 0 HE2 LYS A 5 -0.907 8.403 1.826 1.00 74.42 H new ATOM 0 HE3 LYS A 5 -0.054 9.438 2.953 1.00 74.42 H new ATOM 0 HZ1 LYS A 5 1.483 8.883 1.281 1.00 52.33 H new ATOM 0 HZ2 LYS A 5 1.925 7.917 2.606 1.00 52.33 H new ATOM 0 HZ3 LYS A 5 1.072 7.236 1.305 1.00 52.33 H new ATOM 68 N PRO A 6 2.906 5.355 7.361 1.00 61.21 N ATOM 69 CA PRO A 6 3.306 4.152 8.106 1.00 13.15 C ATOM 70 C PRO A 6 2.865 2.847 7.419 1.00 24.15 C ATOM 71 O PRO A 6 2.563 2.830 6.227 1.00 0.43 O ATOM 72 CB PRO A 6 2.630 4.373 9.467 1.00 25.03 C ATOM 73 CG PRO A 6 1.398 5.078 9.129 1.00 61.52 C ATOM 74 CD PRO A 6 1.833 6.068 8.087 1.00 11.00 C ATOM 0 HA PRO A 6 4.387 4.028 8.178 1.00 13.15 H new ATOM 0 HB2 PRO A 6 2.426 3.428 9.971 1.00 25.03 H new ATOM 0 HB3 PRO A 6 3.258 4.962 10.136 1.00 25.03 H new ATOM 0 HG2 PRO A 6 0.639 4.397 8.743 1.00 61.52 H new ATOM 0 HG3 PRO A 6 0.968 5.574 9.999 1.00 61.52 H new ATOM 0 HD2 PRO A 6 1.012 6.340 7.424 1.00 11.00 H new ATOM 0 HD3 PRO A 6 2.198 6.991 8.538 1.00 11.00 H new ATOM 82 N LEU A 7 2.855 1.756 8.175 1.00 1.32 N ATOM 83 CA LEU A 7 2.743 0.392 7.651 1.00 52.35 C ATOM 84 C LEU A 7 1.654 0.047 6.631 1.00 34.14 C ATOM 85 O LEU A 7 0.550 0.593 6.586 1.00 3.21 O ATOM 86 CB LEU A 7 2.637 -0.596 8.820 1.00 4.50 C ATOM 87 CG LEU A 7 3.831 -0.691 9.784 1.00 31.23 C ATOM 88 CD1 LEU A 7 3.457 -1.580 10.966 1.00 31.13 C ATOM 89 CD2 LEU A 7 5.090 -1.242 9.106 1.00 63.45 C ATOM 0 H LEU A 7 2.926 1.791 9.192 1.00 1.32 H new ATOM 0 HA LEU A 7 3.657 0.312 7.062 1.00 52.35 H new ATOM 0 HB2 LEU A 7 1.755 -0.332 9.403 1.00 4.50 H new ATOM 0 HB3 LEU A 7 2.460 -1.589 8.406 1.00 4.50 H new ATOM 0 HG LEU A 7 4.061 0.319 10.122 1.00 31.23 H new ATOM 0 HD11 LEU A 7 4.302 -1.649 11.651 1.00 31.13 H new ATOM 0 HD12 LEU A 7 2.601 -1.151 11.487 1.00 31.13 H new ATOM 0 HD13 LEU A 7 3.200 -2.576 10.605 1.00 31.13 H new ATOM 0 HD21 LEU A 7 5.903 -1.288 9.831 1.00 63.45 H new ATOM 0 HD22 LEU A 7 4.888 -2.242 8.722 1.00 63.45 H new ATOM 0 HD23 LEU A 7 5.375 -0.588 8.282 1.00 63.45 H new ATOM 101 N ASP A 8 2.048 -0.915 5.791 1.00 41.42 N ATOM 102 CA ASP A 8 1.362 -1.395 4.600 1.00 33.21 C ATOM 103 C ASP A 8 1.804 -2.809 4.334 1.00 13.31 C ATOM 104 O ASP A 8 2.878 -3.203 4.737 1.00 71.42 O ATOM 105 CB ASP A 8 1.879 -0.519 3.471 1.00 0.00 C ATOM 106 CG ASP A 8 1.218 -0.703 2.136 1.00 0.00 C ATOM 107 OD1 ASP A 8 0.119 -1.182 1.978 1.00 0.00 O ATOM 0 H ASP A 8 2.925 -1.414 5.943 1.00 41.42 H new ATOM 0 HA ASP A 8 0.277 -1.362 4.700 1.00 33.21 H new ATOM 0 HB2 ASP A 8 1.768 0.524 3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.947 -0.705 3.354 1.00 0.00 H new ATOM 112 N SER A 9 1.109 -3.520 3.440 1.00 4.34 N ATOM 113 CA SER A 9 1.484 -4.868 3.010 1.00 23.00 C ATOM 114 C SER A 9 2.812 -4.941 2.256 1.00 14.55 C ATOM 115 O SER A 9 3.453 -5.979 2.219 1.00 30.13 O ATOM 116 CB SER A 9 0.385 -5.408 2.100 1.00 20.42 C ATOM 117 OG SER A 9 -0.881 -5.150 2.684 1.00 13.10 O ATOM 0 H SER A 9 0.262 -3.171 2.991 1.00 4.34 H new ATOM 0 HA SER A 9 1.607 -5.460 3.917 1.00 23.00 H new ATOM 0 HB2 SER A 9 0.447 -4.938 1.118 1.00 20.42 H new ATOM 0 HB3 SER A 9 0.516 -6.480 1.949 1.00 20.42 H new ATOM 0 HG SER A 9 -1.588 -5.495 2.099 1.00 13.10 H new ATOM 123 N PHE A 10 3.227 -3.825 1.671 1.00 1.41 N ATOM 124 CA PHE A 10 4.497 -3.734 0.944 1.00 23.34 C ATOM 125 C PHE A 10 5.411 -2.717 1.653 1.00 32.25 C ATOM 126 O PHE A 10 6.252 -2.040 1.077 1.00 51.33 O ATOM 127 CB PHE A 10 4.197 -3.428 -0.531 1.00 11.30 C ATOM 128 CG PHE A 10 5.385 -3.570 -1.452 1.00 51.50 C ATOM 129 CD1 PHE A 10 5.830 -4.841 -1.862 1.00 31.04 C ATOM 130 CD2 PHE A 10 6.052 -2.428 -1.929 1.00 31.22 C ATOM 131 CE1 PHE A 10 6.939 -4.973 -2.741 1.00 1.24 C ATOM 132 CE2 PHE A 10 7.159 -2.540 -2.805 1.00 22.31 C ATOM 133 CZ PHE A 10 7.606 -3.818 -3.211 1.00 53.03 C ATOM 0 H PHE A 10 2.696 -2.954 1.684 1.00 1.41 H new ATOM 0 HA PHE A 10 5.049 -4.674 0.949 1.00 23.34 H new ATOM 0 HB2 PHE A 10 3.405 -4.094 -0.874 1.00 11.30 H new ATOM 0 HB3 PHE A 10 3.813 -2.411 -0.608 1.00 11.30 H new ATOM 0 HD1 PHE A 10 5.323 -5.725 -1.505 1.00 31.04 H new ATOM 0 HD2 PHE A 10 5.715 -1.449 -1.622 1.00 31.22 H new ATOM 0 HE1 PHE A 10 7.272 -5.953 -3.049 1.00 1.24 H new ATOM 0 HE2 PHE A 10 7.660 -1.652 -3.162 1.00 22.31 H new ATOM 0 HZ PHE A 10 8.452 -3.912 -3.876 1.00 53.03 H new ATOM 143 N GLY A 11 5.236 -2.629 2.964 1.00 50.24 N ATOM 144 CA GLY A 11 6.095 -1.801 3.798 1.00 32.43 C ATOM 145 C GLY A 11 5.506 -0.485 4.260 1.00 73.21 C ATOM 146 O GLY A 11 5.048 -0.418 5.394 1.00 11.12 O ATOM 0 H GLY A 11 4.504 -3.123 3.474 1.00 50.24 H new ATOM 0 HA2 GLY A 11 6.378 -2.378 4.678 1.00 32.43 H new ATOM 0 HA3 GLY A 11 7.011 -1.592 3.246 1.00 32.43 H new ATOM 150 N LEU A 12 5.514 0.551 3.432 1.00 11.44 N ATOM 151 CA LEU A 12 5.089 1.897 3.848 1.00 60.13 C ATOM 152 C LEU A 12 4.059 2.449 2.870 1.00 0.50 C ATOM 153 O LEU A 12 4.227 2.300 1.673 1.00 13.55 O ATOM 154 CB LEU A 12 6.310 2.822 3.894 1.00 11.50 C ATOM 155 CG LEU A 12 7.430 2.506 4.899 1.00 1.44 C ATOM 156 CD1 LEU A 12 8.586 3.487 4.693 1.00 75.44 C ATOM 157 CD2 LEU A 12 6.962 2.563 6.357 1.00 14.40 C ATOM 0 H LEU A 12 5.812 0.492 2.458 1.00 11.44 H new ATOM 0 HA LEU A 12 4.636 1.840 4.838 1.00 60.13 H new ATOM 0 HB2 LEU A 12 6.752 2.837 2.898 1.00 11.50 H new ATOM 0 HB3 LEU A 12 5.954 3.831 4.100 1.00 11.50 H new ATOM 0 HG LEU A 12 7.752 1.482 4.710 1.00 1.44 H new ATOM 0 HD11 LEU A 12 9.382 3.266 5.404 1.00 75.44 H new ATOM 0 HD12 LEU A 12 8.969 3.390 3.677 1.00 75.44 H new ATOM 0 HD13 LEU A 12 8.231 4.506 4.851 1.00 75.44 H new ATOM 0 HD21 LEU A 12 7.798 2.331 7.017 1.00 14.40 H new ATOM 0 HD22 LEU A 12 6.590 3.563 6.581 1.00 14.40 H new ATOM 0 HD23 LEU A 12 6.165 1.836 6.512 1.00 14.40 H new ATOM 169 N ASN A 13 2.940 2.963 3.355 1.00 63.14 N ATOM 170 CA ASN A 13 1.758 3.101 2.499 1.00 2.13 C ATOM 171 C ASN A 13 1.745 4.170 1.401 1.00 71.31 C ATOM 172 O ASN A 13 2.339 5.244 1.515 1.00 24.23 O ATOM 173 CB ASN A 13 0.501 3.212 3.364 1.00 55.52 C ATOM 174 CG ASN A 13 -0.550 2.220 2.960 1.00 25.01 C ATOM 175 OD1 ASN A 13 -0.831 2.060 1.787 1.00 30.32 O ATOM 176 ND2 ASN A 13 -1.092 1.507 3.907 1.00 21.31 N ATOM 0 H ASN A 13 2.819 3.287 4.315 1.00 63.14 H new ATOM 0 HA ASN A 13 1.790 2.183 1.911 1.00 2.13 H new ATOM 0 HB2 ASN A 13 0.766 3.054 4.410 1.00 55.52 H new ATOM 0 HB3 ASN A 13 0.096 4.221 3.287 1.00 55.52 H new ATOM 0 HD21 ASN A 13 -1.776 0.787 3.675 1.00 21.31 H new ATOM 0 HD22 ASN A 13 -0.832 1.669 4.880 1.00 21.31 H new ATOM 183 N PHE A 14 1.024 3.865 0.333 1.00 52.14 N ATOM 184 CA PHE A 14 1.006 4.683 -0.881 1.00 0.54 C ATOM 185 C PHE A 14 0.189 5.960 -0.688 1.00 1.02 C ATOM 186 O PHE A 14 -0.435 6.155 0.359 1.00 1.51 O ATOM 187 CB PHE A 14 0.460 3.869 -2.066 1.00 44.53 C ATOM 188 CG PHE A 14 -1.016 3.562 -1.981 1.00 52.20 C ATOM 189 CD1 PHE A 14 -1.481 2.433 -1.283 1.00 23.34 C ATOM 190 CD2 PHE A 14 -1.951 4.395 -2.625 1.00 63.33 C ATOM 191 CE1 PHE A 14 -2.867 2.157 -1.185 1.00 30.41 C ATOM 192 CE2 PHE A 14 -3.340 4.135 -2.538 1.00 25.30 C ATOM 193 CZ PHE A 14 -3.800 3.015 -1.810 1.00 65.12 C ATOM 0 H PHE A 14 0.429 3.038 0.279 1.00 52.14 H new ATOM 0 HA PHE A 14 2.033 4.978 -1.097 1.00 0.54 H new ATOM 0 HB2 PHE A 14 0.653 4.418 -2.988 1.00 44.53 H new ATOM 0 HB3 PHE A 14 1.011 2.931 -2.132 1.00 44.53 H new ATOM 0 HD1 PHE A 14 -0.771 1.767 -0.815 1.00 23.34 H new ATOM 0 HD2 PHE A 14 -1.603 5.245 -3.194 1.00 63.33 H new ATOM 0 HE1 PHE A 14 -3.210 1.293 -0.634 1.00 30.41 H new ATOM 0 HE2 PHE A 14 -4.046 4.791 -3.027 1.00 25.30 H new ATOM 0 HZ PHE A 14 -4.859 2.816 -1.732 1.00 65.12 H new ATOM 203 N PHE A 15 0.202 6.823 -1.691 1.00 4.04 N ATOM 204 CA PHE A 15 -0.604 8.036 -1.773 1.00 3.33 C ATOM 205 C PHE A 15 -0.859 8.080 -3.269 1.00 33.03 C ATOM 206 O PHE A 15 -0.134 7.300 -3.930 1.00 35.45 O ATOM 207 CB PHE A 15 0.145 9.293 -1.308 1.00 13.02 C ATOM 208 CG PHE A 15 1.481 9.496 -1.977 1.00 64.04 C ATOM 209 CD1 PHE A 15 2.653 8.931 -1.435 1.00 23.31 C ATOM 210 CD2 PHE A 15 1.574 10.267 -3.149 1.00 3.24 C ATOM 211 CE1 PHE A 15 3.914 9.145 -2.049 1.00 32.21 C ATOM 212 CE2 PHE A 15 2.827 10.493 -3.772 1.00 2.24 C ATOM 213 CZ PHE A 15 3.999 9.933 -3.218 1.00 12.42 C ATOM 0 H PHE A 15 0.800 6.694 -2.507 1.00 4.04 H new ATOM 0 HA PHE A 15 -1.489 8.020 -1.137 1.00 3.33 H new ATOM 0 HB2 PHE A 15 -0.480 10.166 -1.496 1.00 13.02 H new ATOM 0 HB3 PHE A 15 0.295 9.235 -0.230 1.00 13.02 H new ATOM 0 HD1 PHE A 15 2.590 8.328 -0.541 1.00 23.31 H new ATOM 0 HD2 PHE A 15 0.680 10.692 -3.580 1.00 3.24 H new ATOM 0 HE1 PHE A 15 4.805 8.707 -1.624 1.00 32.21 H new ATOM 0 HE2 PHE A 15 2.885 11.092 -4.669 1.00 2.24 H new ATOM 0 HZ PHE A 15 4.957 10.107 -3.686 1.00 12.42 H new TER 223 PHE A 15