USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 Single : A 1 GLU N :NH3+ 130:sc= 0.0627 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.0726 X(o=-0.073,f=-0.047) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.238 -2.718 0.022 1.00 5.35 N ATOM 2 CA GLU A 1 2.939 -2.391 -1.201 1.00 1.34 C ATOM 3 C GLU A 1 2.881 -3.594 -2.145 1.00 34.22 C ATOM 4 O GLU A 1 2.886 -4.752 -1.693 1.00 55.43 O ATOM 5 CB GLU A 1 4.393 -1.982 -0.883 1.00 2.51 C ATOM 6 CG GLU A 1 5.214 -1.527 -2.086 1.00 62.45 C ATOM 7 CD GLU A 1 4.589 -0.355 -2.812 1.00 30.21 C ATOM 8 OE1 GLU A 1 4.923 0.812 -2.497 1.00 54.24 O ATOM 9 OE2 GLU A 1 3.767 -0.579 -3.722 1.00 53.13 O ATOM 0 H1 GLU A 1 2.838 -2.486 0.839 1.00 5.35 H new ATOM 0 H2 GLU A 1 1.356 -2.169 0.074 1.00 5.35 H new ATOM 0 H3 GLU A 1 2.015 -3.734 0.033 1.00 5.35 H new ATOM 0 HA GLU A 1 2.463 -1.543 -1.694 1.00 1.34 H new ATOM 0 HB2 GLU A 1 4.375 -1.177 -0.149 1.00 2.51 H new ATOM 0 HB3 GLU A 1 4.898 -2.828 -0.416 1.00 2.51 H new ATOM 0 HG2 GLU A 1 6.215 -1.251 -1.754 1.00 62.45 H new ATOM 0 HG3 GLU A 1 5.327 -2.360 -2.780 1.00 62.45 H new ATOM 16 N CYS A 2 2.810 -3.324 -3.423 1.00 34.21 N ATOM 17 CA CYS A 2 2.684 -4.350 -4.434 1.00 55.10 C ATOM 18 C CYS A 2 3.652 -4.079 -5.570 1.00 44.40 C ATOM 19 O CYS A 2 4.248 -3.013 -5.630 1.00 64.24 O ATOM 20 CB CYS A 2 1.238 -4.425 -4.958 1.00 0.33 C ATOM 21 SG CYS A 2 -0.007 -4.868 -3.683 1.00 62.42 S ATOM 0 H CYS A 2 2.838 -2.376 -3.798 1.00 34.21 H new ATOM 0 HA CYS A 2 2.929 -5.313 -3.987 1.00 55.10 H new ATOM 0 HB2 CYS A 2 0.970 -3.461 -5.390 1.00 0.33 H new ATOM 0 HB3 CYS A 2 1.193 -5.159 -5.763 1.00 0.33 H new ATOM 26 N CYS A 3 3.824 -5.039 -6.450 1.00 73.32 N ATOM 27 CA CYS A 3 4.709 -4.880 -7.575 1.00 70.03 C ATOM 28 C CYS A 3 3.898 -4.938 -8.858 1.00 72.34 C ATOM 29 O CYS A 3 3.486 -6.005 -9.307 1.00 65.42 O ATOM 30 CB CYS A 3 5.855 -5.923 -7.534 1.00 33.51 C ATOM 31 SG CYS A 3 5.330 -7.634 -7.143 1.00 52.33 S ATOM 0 H CYS A 3 3.357 -5.945 -6.405 1.00 73.32 H new ATOM 0 HA CYS A 3 5.195 -3.905 -7.531 1.00 70.03 H new ATOM 0 HB2 CYS A 3 6.359 -5.925 -8.501 1.00 33.51 H new ATOM 0 HB3 CYS A 3 6.589 -5.606 -6.793 1.00 33.51 H new ATOM 36 N HIS A 4 3.659 -3.772 -9.441 1.00 33.51 N ATOM 37 CA HIS A 4 2.766 -3.651 -10.590 1.00 14.44 C ATOM 38 C HIS A 4 3.456 -4.087 -11.895 1.00 14.40 C ATOM 39 O HIS A 4 2.858 -4.063 -12.981 1.00 50.24 O ATOM 40 CB HIS A 4 2.179 -2.231 -10.692 1.00 74.13 C ATOM 41 CG HIS A 4 0.982 -2.150 -11.594 1.00 12.54 C ATOM 42 ND1 HIS A 4 0.864 -1.267 -12.639 1.00 14.41 N ATOM 43 CD2 HIS A 4 -0.164 -2.859 -11.579 1.00 53.43 C ATOM 44 CE1 HIS A 4 -0.298 -1.440 -13.225 1.00 15.51 C ATOM 45 NE2 HIS A 4 -0.941 -2.405 -12.600 1.00 13.11 N ATOM 0 H HIS A 4 4.072 -2.891 -9.137 1.00 33.51 H new ATOM 0 HA HIS A 4 1.932 -4.335 -10.434 1.00 14.44 H new ATOM 0 HB2 HIS A 4 1.899 -1.888 -9.696 1.00 74.13 H new ATOM 0 HB3 HIS A 4 2.949 -1.552 -11.059 1.00 74.13 H new ATOM 0 HD2 HIS A 4 -0.419 -3.645 -10.883 1.00 53.43 H new ATOM 0 HE1 HIS A 4 -0.665 -0.885 -14.076 1.00 15.51 H new ATOM 0 HE2 HIS A 4 -1.868 -2.754 -12.841 1.00 13.11 H new ATOM 54 N ARG A 5 4.701 -4.504 -11.774 1.00 43.33 N ATOM 55 CA ARG A 5 5.435 -5.104 -12.877 1.00 64.54 C ATOM 56 C ARG A 5 4.889 -6.531 -13.081 1.00 65.11 C ATOM 57 O ARG A 5 5.113 -7.183 -14.110 1.00 54.04 O ATOM 58 CB ARG A 5 6.942 -5.094 -12.548 1.00 75.32 C ATOM 59 CG ARG A 5 7.848 -5.701 -13.587 1.00 53.13 C ATOM 60 CD ARG A 5 9.319 -5.516 -13.235 1.00 14.15 C ATOM 61 NE ARG A 5 9.747 -6.333 -12.087 1.00 73.15 N ATOM 62 CZ ARG A 5 10.652 -5.976 -11.167 1.00 31.21 C ATOM 63 NH1 ARG A 5 11.077 -4.712 -11.073 1.00 2.40 N ATOM 64 NH2 ARG A 5 11.083 -6.880 -10.305 1.00 63.03 N ATOM 0 H ARG A 5 5.235 -4.437 -10.908 1.00 43.33 H new ATOM 0 HA ARG A 5 5.305 -4.545 -13.803 1.00 64.54 H new ATOM 0 HB2 ARG A 5 7.251 -4.062 -12.383 1.00 75.32 H new ATOM 0 HB3 ARG A 5 7.092 -5.625 -11.608 1.00 75.32 H new ATOM 0 HG2 ARG A 5 7.629 -6.764 -13.684 1.00 53.13 H new ATOM 0 HG3 ARG A 5 7.646 -5.245 -14.556 1.00 53.13 H new ATOM 0 HD2 ARG A 5 9.928 -5.771 -14.102 1.00 14.15 H new ATOM 0 HD3 ARG A 5 9.504 -4.465 -13.014 1.00 14.15 H new ATOM 0 HE ARG A 5 9.316 -7.252 -11.984 1.00 73.15 H new ATOM 0 HH11 ARG A 5 10.711 -4.002 -11.708 1.00 2.40 H new ATOM 0 HH12 ARG A 5 11.767 -4.457 -10.366 1.00 2.40 H new ATOM 0 HH21 ARG A 5 10.726 -7.835 -10.346 1.00 63.03 H new ATOM 0 HH22 ARG A 5 11.772 -6.623 -9.598 1.00 63.03 H new ATOM 78 N GLN A 6 4.138 -6.962 -12.089 1.00 54.42 N ATOM 79 CA GLN A 6 3.443 -8.215 -12.041 1.00 64.43 C ATOM 80 C GLN A 6 2.041 -7.917 -11.518 1.00 41.23 C ATOM 81 O GLN A 6 1.585 -6.771 -11.564 1.00 13.02 O ATOM 82 CB GLN A 6 4.158 -9.156 -11.067 1.00 51.15 C ATOM 83 CG GLN A 6 5.567 -9.527 -11.463 1.00 73.23 C ATOM 84 CD GLN A 6 6.248 -10.339 -10.399 1.00 1.13 C ATOM 85 OE1 GLN A 6 6.178 -11.573 -10.392 1.00 3.41 O ATOM 86 NE2 GLN A 6 6.897 -9.670 -9.496 1.00 32.52 N ATOM 0 H GLN A 6 3.993 -6.406 -11.246 1.00 54.42 H new ATOM 0 HA GLN A 6 3.409 -8.687 -13.023 1.00 64.43 H new ATOM 0 HB2 GLN A 6 4.184 -8.687 -10.084 1.00 51.15 H new ATOM 0 HB3 GLN A 6 3.571 -10.069 -10.969 1.00 51.15 H new ATOM 0 HG2 GLN A 6 5.546 -10.092 -12.395 1.00 73.23 H new ATOM 0 HG3 GLN A 6 6.142 -8.621 -11.653 1.00 73.23 H new ATOM 0 HE21 GLN A 6 6.929 -8.651 -9.540 1.00 32.52 H new ATOM 0 HE22 GLN A 6 7.375 -10.163 -8.742 1.00 32.52 H new ATOM 95 N LEU A 7 1.353 -8.926 -11.083 1.00 55.33 N ATOM 96 CA LEU A 7 0.061 -8.755 -10.435 1.00 41.14 C ATOM 97 C LEU A 7 0.266 -8.940 -8.930 1.00 53.23 C ATOM 98 O LEU A 7 -0.587 -8.602 -8.098 1.00 73.10 O ATOM 99 CB LEU A 7 -0.896 -9.818 -10.964 1.00 1.33 C ATOM 100 CG LEU A 7 -2.365 -9.714 -10.531 1.00 14.41 C ATOM 101 CD1 LEU A 7 -2.991 -8.419 -11.029 1.00 53.14 C ATOM 102 CD2 LEU A 7 -3.151 -10.918 -11.029 1.00 52.43 C ATOM 0 H LEU A 7 1.658 -9.896 -11.160 1.00 55.33 H new ATOM 0 HA LEU A 7 -0.355 -7.768 -10.637 1.00 41.14 H new ATOM 0 HB2 LEU A 7 -0.862 -9.792 -12.053 1.00 1.33 H new ATOM 0 HB3 LEU A 7 -0.521 -10.794 -10.656 1.00 1.33 H new ATOM 0 HG LEU A 7 -2.399 -9.704 -9.442 1.00 14.41 H new ATOM 0 HD11 LEU A 7 -4.032 -8.371 -10.708 1.00 53.14 H new ATOM 0 HD12 LEU A 7 -2.445 -7.570 -10.618 1.00 53.14 H new ATOM 0 HD13 LEU A 7 -2.945 -8.388 -12.118 1.00 53.14 H new ATOM 0 HD21 LEU A 7 -4.191 -10.829 -10.714 1.00 52.43 H new ATOM 0 HD22 LEU A 7 -3.104 -10.958 -12.117 1.00 52.43 H new ATOM 0 HD23 LEU A 7 -2.722 -11.830 -10.613 1.00 52.43 H new ATOM 114 N LEU A 8 1.436 -9.441 -8.613 1.00 63.33 N ATOM 115 CA LEU A 8 1.841 -9.816 -7.274 1.00 24.45 C ATOM 116 C LEU A 8 2.106 -8.572 -6.405 1.00 61.42 C ATOM 117 O LEU A 8 2.236 -7.452 -6.907 1.00 73.12 O ATOM 118 CB LEU A 8 3.125 -10.673 -7.383 1.00 75.13 C ATOM 119 CG LEU A 8 3.705 -11.254 -6.086 1.00 60.50 C ATOM 120 CD1 LEU A 8 2.754 -12.263 -5.473 1.00 3.12 C ATOM 121 CD2 LEU A 8 5.065 -11.877 -6.345 1.00 31.10 C ATOM 0 H LEU A 8 2.164 -9.606 -9.308 1.00 63.33 H new ATOM 0 HA LEU A 8 1.042 -10.383 -6.797 1.00 24.45 H new ATOM 0 HB2 LEU A 8 2.919 -11.502 -8.060 1.00 75.13 H new ATOM 0 HB3 LEU A 8 3.897 -10.063 -7.852 1.00 75.13 H new ATOM 0 HG LEU A 8 3.833 -10.440 -5.373 1.00 60.50 H new ATOM 0 HD11 LEU A 8 3.187 -12.660 -4.555 1.00 3.12 H new ATOM 0 HD12 LEU A 8 1.805 -11.777 -5.246 1.00 3.12 H new ATOM 0 HD13 LEU A 8 2.585 -13.078 -6.177 1.00 3.12 H new ATOM 0 HD21 LEU A 8 5.462 -12.284 -5.415 1.00 31.10 H new ATOM 0 HD22 LEU A 8 4.965 -12.678 -7.078 1.00 31.10 H new ATOM 0 HD23 LEU A 8 5.746 -11.117 -6.728 1.00 31.10 H new ATOM 133 N CYS A 9 2.150 -8.758 -5.115 1.00 45.05 N ATOM 134 CA CYS A 9 2.515 -7.693 -4.241 1.00 65.41 C ATOM 135 C CYS A 9 3.891 -7.953 -3.664 1.00 65.22 C ATOM 136 O CYS A 9 4.135 -8.983 -3.022 1.00 73.30 O ATOM 137 CB CYS A 9 1.467 -7.473 -3.144 1.00 45.21 C ATOM 138 SG CYS A 9 -0.148 -6.898 -3.769 1.00 43.31 S ATOM 0 H CYS A 9 1.936 -9.641 -4.651 1.00 45.05 H new ATOM 0 HA CYS A 9 2.552 -6.769 -4.817 1.00 65.41 H new ATOM 0 HB2 CYS A 9 1.324 -8.406 -2.600 1.00 45.21 H new ATOM 0 HB3 CYS A 9 1.850 -6.744 -2.430 1.00 45.21 H new ATOM 143 N CYS A 10 4.787 -7.053 -3.949 1.00 51.23 N ATOM 144 CA CYS A 10 6.137 -7.100 -3.476 1.00 21.43 C ATOM 145 C CYS A 10 6.326 -5.865 -2.628 1.00 43.14 C ATOM 146 O CYS A 10 6.107 -4.745 -3.107 1.00 34.21 O ATOM 147 CB CYS A 10 7.104 -7.079 -4.678 1.00 64.24 C ATOM 148 SG CYS A 10 6.795 -8.387 -5.934 1.00 61.10 S ATOM 0 H CYS A 10 4.590 -6.242 -4.535 1.00 51.23 H new ATOM 0 HA CYS A 10 6.337 -8.005 -2.902 1.00 21.43 H new ATOM 0 HB2 CYS A 10 7.038 -6.105 -5.163 1.00 64.24 H new ATOM 0 HB3 CYS A 10 8.124 -7.183 -4.308 1.00 64.24 H new ATOM 153 N LEU A 11 6.662 -6.046 -1.384 1.00 5.40 N ATOM 154 CA LEU A 11 6.783 -4.934 -0.477 1.00 2.24 C ATOM 155 C LEU A 11 8.242 -4.665 -0.218 1.00 63.44 C ATOM 156 O LEU A 11 8.978 -5.556 0.228 1.00 13.14 O ATOM 157 CB LEU A 11 6.046 -5.256 0.848 1.00 42.24 C ATOM 158 CG LEU A 11 5.723 -4.085 1.832 1.00 61.31 C ATOM 159 CD1 LEU A 11 4.754 -4.557 2.899 1.00 50.34 C ATOM 160 CD2 LEU A 11 6.973 -3.533 2.516 1.00 20.42 C ATOM 0 H LEU A 11 6.859 -6.957 -0.969 1.00 5.40 H new ATOM 0 HA LEU A 11 6.329 -4.046 -0.917 1.00 2.24 H new ATOM 0 HB2 LEU A 11 5.104 -5.742 0.593 1.00 42.24 H new ATOM 0 HB3 LEU A 11 6.645 -5.987 1.390 1.00 42.24 H new ATOM 0 HG LEU A 11 5.282 -3.286 1.236 1.00 61.31 H new ATOM 0 HD11 LEU A 11 4.534 -3.735 3.580 1.00 50.34 H new ATOM 0 HD12 LEU A 11 3.831 -4.895 2.428 1.00 50.34 H new ATOM 0 HD13 LEU A 11 5.200 -5.381 3.456 1.00 50.34 H new ATOM 0 HD21 LEU A 11 6.692 -2.722 3.188 1.00 20.42 H new ATOM 0 HD22 LEU A 11 7.456 -4.326 3.086 1.00 20.42 H new ATOM 0 HD23 LEU A 11 7.664 -3.156 1.762 1.00 20.42 H new ATOM 172 N ARG A 12 8.666 -3.472 -0.515 1.00 73.24 N ATOM 173 CA ARG A 12 9.981 -3.064 -0.169 1.00 23.02 C ATOM 174 C ARG A 12 9.906 -1.963 0.847 1.00 41.42 C ATOM 175 O ARG A 12 9.165 -0.992 0.661 1.00 2.44 O ATOM 176 CB ARG A 12 10.804 -2.594 -1.359 1.00 5.12 C ATOM 177 CG ARG A 12 12.176 -2.121 -0.911 1.00 53.23 C ATOM 178 CD ARG A 12 13.091 -1.798 -2.038 1.00 54.33 C ATOM 179 NE ARG A 12 14.389 -1.335 -1.515 1.00 1.11 N ATOM 180 CZ ARG A 12 15.570 -1.411 -2.150 1.00 53.41 C ATOM 181 NH1 ARG A 12 15.663 -1.880 -3.386 1.00 44.01 N ATOM 182 NH2 ARG A 12 16.666 -1.010 -1.530 1.00 34.33 N ATOM 0 H ARG A 12 8.111 -2.766 -0.999 1.00 73.24 H new ATOM 0 HA ARG A 12 10.486 -3.941 0.236 1.00 23.02 H new ATOM 0 HB2 ARG A 12 10.911 -3.407 -2.077 1.00 5.12 H new ATOM 0 HB3 ARG A 12 10.284 -1.784 -1.870 1.00 5.12 H new ATOM 0 HG2 ARG A 12 12.060 -1.237 -0.284 1.00 53.23 H new ATOM 0 HG3 ARG A 12 12.633 -2.893 -0.292 1.00 53.23 H new ATOM 0 HD2 ARG A 12 13.235 -2.678 -2.664 1.00 54.33 H new ATOM 0 HD3 ARG A 12 12.647 -1.027 -2.668 1.00 54.33 H new ATOM 0 HE ARG A 12 14.390 -0.918 -0.584 1.00 1.11 H new ATOM 0 HH11 ARG A 12 14.826 -2.193 -3.877 1.00 44.01 H new ATOM 0 HH12 ARG A 12 16.572 -1.927 -3.846 1.00 44.01 H new ATOM 0 HH21 ARG A 12 16.610 -0.647 -0.578 1.00 34.33 H new ATOM 0 HH22 ARG A 12 17.568 -1.063 -2.003 1.00 34.33 H new ATOM 196 N PHE A 13 10.636 -2.105 1.910 1.00 2.21 N ATOM 197 CA PHE A 13 10.705 -1.090 2.896 1.00 72.04 C ATOM 198 C PHE A 13 12.010 -0.337 2.702 1.00 35.31 C ATOM 199 O PHE A 13 13.053 -0.708 3.238 1.00 2.12 O ATOM 200 CB PHE A 13 10.580 -1.670 4.308 1.00 10.22 C ATOM 201 CG PHE A 13 10.471 -0.629 5.385 1.00 51.05 C ATOM 202 CD1 PHE A 13 11.504 -0.423 6.278 1.00 1.54 C ATOM 203 CD2 PHE A 13 9.329 0.147 5.498 1.00 43.11 C ATOM 204 CE1 PHE A 13 11.400 0.532 7.262 1.00 55.24 C ATOM 205 CE2 PHE A 13 9.220 1.104 6.481 1.00 51.15 C ATOM 206 CZ PHE A 13 10.256 1.298 7.364 1.00 54.23 C ATOM 0 H PHE A 13 11.199 -2.932 2.112 1.00 2.21 H new ATOM 0 HA PHE A 13 9.868 -0.401 2.783 1.00 72.04 H new ATOM 0 HB2 PHE A 13 9.702 -2.315 4.349 1.00 10.22 H new ATOM 0 HB3 PHE A 13 11.447 -2.299 4.510 1.00 10.22 H new ATOM 0 HD1 PHE A 13 12.402 -1.018 6.203 1.00 1.54 H new ATOM 0 HD2 PHE A 13 8.513 -0.001 4.806 1.00 43.11 H new ATOM 0 HE1 PHE A 13 12.214 0.683 7.956 1.00 55.24 H new ATOM 0 HE2 PHE A 13 8.323 1.701 6.559 1.00 51.15 H new ATOM 0 HZ PHE A 13 10.175 2.049 8.136 1.00 54.23 H new ATOM 216 N VAL A 14 11.959 0.651 1.850 1.00 51.44 N ATOM 217 CA VAL A 14 13.112 1.445 1.527 1.00 14.33 C ATOM 218 C VAL A 14 13.226 2.658 2.468 1.00 13.33 C ATOM 219 O VAL A 14 12.552 3.681 2.293 1.00 64.32 O ATOM 220 CB VAL A 14 13.130 1.845 0.004 1.00 24.12 C ATOM 221 CG1 VAL A 14 11.866 2.584 -0.427 1.00 1.34 C ATOM 222 CG2 VAL A 14 14.380 2.637 -0.354 1.00 14.13 C ATOM 0 H VAL A 14 11.110 0.929 1.357 1.00 51.44 H new ATOM 0 HA VAL A 14 14.002 0.837 1.690 1.00 14.33 H new ATOM 0 HB VAL A 14 13.153 0.910 -0.556 1.00 24.12 H new ATOM 0 HG11 VAL A 14 11.934 2.835 -1.486 1.00 1.34 H new ATOM 0 HG12 VAL A 14 10.997 1.947 -0.260 1.00 1.34 H new ATOM 0 HG13 VAL A 14 11.763 3.499 0.156 1.00 1.34 H new ATOM 0 HG21 VAL A 14 14.357 2.895 -1.413 1.00 14.13 H new ATOM 0 HG22 VAL A 14 14.415 3.550 0.241 1.00 14.13 H new ATOM 0 HG23 VAL A 14 15.264 2.034 -0.147 1.00 14.13 H new HETATM 232 N NH2 A 15 14.013 2.516 3.492 1.00 53.10 N TER 235 NH2 A 15