USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 Single : A 1 LEU N :NH3+ 141:sc= -0.152 (180deg=-0.766) USER MOD Single : A 3 GLN : amide:sc= -0.0882 X(o=-0.088,f=-0.53) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 GLN : amide:sc= -0.0874 X(o=-0.087,f=-0.44) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 8.191 -0.022 3.495 1.00 53.33 N ATOM 2 CA LEU A 1 7.216 -0.158 2.418 1.00 43.44 C ATOM 3 C LEU A 1 7.672 0.597 1.173 1.00 53.41 C ATOM 4 O LEU A 1 8.333 1.630 1.268 1.00 2.32 O ATOM 5 CB LEU A 1 5.850 0.360 2.871 1.00 42.32 C ATOM 6 CG LEU A 1 5.818 1.794 3.403 1.00 64.45 C ATOM 7 CD1 LEU A 1 5.286 2.745 2.342 1.00 34.41 C ATOM 8 CD2 LEU A 1 4.975 1.875 4.667 1.00 70.14 C ATOM 0 H1 LEU A 1 7.694 0.085 4.402 1.00 53.33 H new ATOM 0 H2 LEU A 1 8.792 -0.870 3.528 1.00 53.33 H new ATOM 0 H3 LEU A 1 8.783 0.816 3.324 1.00 53.33 H new ATOM 0 HA LEU A 1 7.132 -1.216 2.169 1.00 43.44 H new ATOM 0 HB2 LEU A 1 5.160 0.290 2.030 1.00 42.32 H new ATOM 0 HB3 LEU A 1 5.472 -0.303 3.649 1.00 42.32 H new ATOM 0 HG LEU A 1 6.837 2.093 3.651 1.00 64.45 H new ATOM 0 HD11 LEU A 1 5.270 3.760 2.738 1.00 34.41 H new ATOM 0 HD12 LEU A 1 5.931 2.708 1.464 1.00 34.41 H new ATOM 0 HD13 LEU A 1 4.275 2.449 2.062 1.00 34.41 H new ATOM 0 HD21 LEU A 1 4.963 2.902 5.031 1.00 70.14 H new ATOM 0 HD22 LEU A 1 3.956 1.557 4.446 1.00 70.14 H new ATOM 0 HD23 LEU A 1 5.401 1.224 5.431 1.00 70.14 H new ATOM 20 N GLY A 2 7.311 0.075 0.005 1.00 75.03 N ATOM 21 CA GLY A 2 7.689 0.714 -1.242 1.00 71.33 C ATOM 22 C GLY A 2 9.009 0.199 -1.780 1.00 61.33 C ATOM 23 O GLY A 2 10.052 0.370 -1.150 1.00 31.54 O ATOM 0 H GLY A 2 6.763 -0.779 -0.100 1.00 75.03 H new ATOM 0 HA2 GLY A 2 6.908 0.547 -1.984 1.00 71.33 H new ATOM 0 HA3 GLY A 2 7.758 1.791 -1.089 1.00 71.33 H new ATOM 27 N GLN A 3 8.964 -0.435 -2.948 1.00 12.40 N ATOM 28 CA GLN A 3 10.166 -0.978 -3.569 1.00 21.23 C ATOM 29 C GLN A 3 10.649 -0.078 -4.701 1.00 54.03 C ATOM 30 O GLN A 3 10.819 -0.528 -5.834 1.00 30.21 O ATOM 31 CB GLN A 3 9.899 -2.387 -4.100 1.00 75.40 C ATOM 32 CG GLN A 3 9.320 -3.331 -3.058 1.00 11.11 C ATOM 33 CD GLN A 3 9.810 -4.756 -3.225 1.00 11.25 C ATOM 34 OE1 GLN A 3 10.996 -4.994 -3.452 1.00 44.23 O ATOM 35 NE2 GLN A 3 8.897 -5.713 -3.111 1.00 73.24 N ATOM 0 H GLN A 3 8.108 -0.585 -3.483 1.00 12.40 H new ATOM 0 HA GLN A 3 10.947 -1.025 -2.810 1.00 21.23 H new ATOM 0 HB2 GLN A 3 9.211 -2.324 -4.943 1.00 75.40 H new ATOM 0 HB3 GLN A 3 10.831 -2.806 -4.480 1.00 75.40 H new ATOM 0 HG2 GLN A 3 9.585 -2.974 -2.063 1.00 11.11 H new ATOM 0 HG3 GLN A 3 8.232 -3.315 -3.123 1.00 11.11 H new ATOM 0 HE21 GLN A 3 7.924 -5.470 -2.922 1.00 73.24 H new ATOM 0 HE22 GLN A 3 9.168 -6.691 -3.212 1.00 73.24 H new ATOM 44 N GLN A 4 10.866 1.195 -4.387 1.00 62.11 N ATOM 45 CA GLN A 4 11.328 2.158 -5.380 1.00 1.14 C ATOM 46 C GLN A 4 12.852 2.214 -5.416 1.00 73.22 C ATOM 47 O GLN A 4 13.480 2.826 -4.553 1.00 50.54 O ATOM 48 CB GLN A 4 10.762 3.546 -5.076 1.00 3.41 C ATOM 49 CG GLN A 4 10.225 4.266 -6.302 1.00 52.03 C ATOM 50 CD GLN A 4 8.710 4.299 -6.342 1.00 53.03 C ATOM 51 OE1 GLN A 4 8.065 3.310 -6.691 1.00 73.15 O ATOM 52 NE2 GLN A 4 8.132 5.440 -5.984 1.00 25.12 N ATOM 0 H GLN A 4 10.730 1.583 -3.454 1.00 62.11 H new ATOM 0 HA GLN A 4 10.971 1.834 -6.358 1.00 1.14 H new ATOM 0 HB2 GLN A 4 9.962 3.450 -4.342 1.00 3.41 H new ATOM 0 HB3 GLN A 4 11.542 4.155 -4.620 1.00 3.41 H new ATOM 0 HG2 GLN A 4 10.607 5.287 -6.316 1.00 52.03 H new ATOM 0 HG3 GLN A 4 10.598 3.774 -7.200 1.00 52.03 H new ATOM 0 HE21 GLN A 4 8.705 6.235 -5.702 1.00 25.12 H new ATOM 0 HE22 GLN A 4 7.115 5.521 -5.992 1.00 25.12 H new ATOM 61 N GLN A 5 13.439 1.570 -6.420 1.00 54.00 N ATOM 62 CA GLN A 5 14.889 1.546 -6.567 1.00 60.05 C ATOM 63 C GLN A 5 15.560 1.095 -5.274 1.00 63.04 C ATOM 64 O GLN A 5 16.220 1.873 -4.585 1.00 21.22 O ATOM 65 CB GLN A 5 15.405 2.929 -6.968 1.00 40.13 C ATOM 66 CG GLN A 5 14.592 3.585 -8.072 1.00 53.43 C ATOM 67 CD GLN A 5 15.461 4.201 -9.150 1.00 43.35 C ATOM 68 OE1 GLN A 5 16.443 3.602 -9.590 1.00 70.11 O ATOM 69 NE2 GLN A 5 15.105 5.405 -9.583 1.00 52.01 N ATOM 0 H GLN A 5 12.933 1.058 -7.143 1.00 54.00 H new ATOM 0 HA GLN A 5 15.138 0.832 -7.352 1.00 60.05 H new ATOM 0 HB2 GLN A 5 15.402 3.577 -6.092 1.00 40.13 H new ATOM 0 HB3 GLN A 5 16.441 2.840 -7.295 1.00 40.13 H new ATOM 0 HG2 GLN A 5 13.933 2.843 -8.522 1.00 53.43 H new ATOM 0 HG3 GLN A 5 13.955 4.356 -7.639 1.00 53.43 H new ATOM 0 HE21 GLN A 5 14.284 5.866 -9.191 1.00 52.01 H new ATOM 0 HE22 GLN A 5 15.653 5.869 -10.308 1.00 52.01 H new ATOM 78 N PRO A 6 15.389 -0.192 -4.936 1.00 1.52 N ATOM 79 CA PRO A 6 15.971 -0.775 -3.723 1.00 71.14 C ATOM 80 C PRO A 6 17.488 -0.898 -3.810 1.00 3.02 C ATOM 81 O PRO A 6 18.015 -1.935 -4.212 1.00 54.14 O ATOM 82 CB PRO A 6 15.325 -2.161 -3.652 1.00 24.30 C ATOM 83 CG PRO A 6 14.967 -2.485 -5.061 1.00 62.43 C ATOM 84 CD PRO A 6 14.615 -1.176 -5.711 1.00 11.33 C ATOM 0 HA PRO A 6 15.786 -0.158 -2.844 1.00 71.14 H new ATOM 0 HB2 PRO A 6 16.014 -2.898 -3.239 1.00 24.30 H new ATOM 0 HB3 PRO A 6 14.443 -2.154 -3.011 1.00 24.30 H new ATOM 0 HG2 PRO A 6 15.800 -2.964 -5.575 1.00 62.43 H new ATOM 0 HG3 PRO A 6 14.127 -3.179 -5.100 1.00 62.43 H new ATOM 0 HD2 PRO A 6 14.891 -1.164 -6.765 1.00 11.33 H new ATOM 0 HD3 PRO A 6 13.545 -0.976 -5.659 1.00 11.33 H new ATOM 92 N ALA A 7 18.186 0.167 -3.429 1.00 22.02 N ATOM 93 CA ALA A 7 19.643 0.177 -3.461 1.00 65.20 C ATOM 94 C ALA A 7 20.210 1.089 -2.379 1.00 3.23 C ATOM 95 O ALA A 7 20.735 2.168 -2.655 1.00 11.34 O ATOM 96 CB ALA A 7 20.138 0.611 -4.833 1.00 1.43 C ATOM 0 H ALA A 7 17.766 1.034 -3.095 1.00 22.02 H new ATOM 0 HA ALA A 7 19.993 -0.837 -3.265 1.00 65.20 H new ATOM 0 HB1 ALA A 7 21.228 0.614 -4.842 1.00 1.43 H new ATOM 0 HB2 ALA A 7 19.770 -0.083 -5.589 1.00 1.43 H new ATOM 0 HB3 ALA A 7 19.771 1.614 -5.052 1.00 1.43 H new ATOM 102 N PRO A 8 20.103 0.649 -1.116 1.00 61.33 N ATOM 103 CA PRO A 8 20.599 1.411 0.033 1.00 5.21 C ATOM 104 C PRO A 8 22.123 1.466 0.078 1.00 13.40 C ATOM 105 O PRO A 8 22.815 0.742 -0.637 1.00 24.11 O ATOM 106 CB PRO A 8 20.057 0.634 1.235 1.00 12.42 C ATOM 107 CG PRO A 8 19.871 -0.757 0.735 1.00 41.51 C ATOM 108 CD PRO A 8 19.489 -0.628 -0.714 1.00 5.01 C ATOM 0 HA PRO A 8 20.278 2.452 0.001 1.00 5.21 H new ATOM 0 HB2 PRO A 8 20.754 0.664 2.072 1.00 12.42 H new ATOM 0 HB3 PRO A 8 19.116 1.057 1.588 1.00 12.42 H new ATOM 0 HG2 PRO A 8 20.787 -1.338 0.847 1.00 41.51 H new ATOM 0 HG3 PRO A 8 19.095 -1.274 1.299 1.00 41.51 H new ATOM 0 HD2 PRO A 8 19.869 -1.461 -1.306 1.00 5.01 H new ATOM 0 HD3 PRO A 8 18.407 -0.612 -0.845 1.00 5.01 H new ATOM 116 N PRO A 9 22.659 2.345 0.938 1.00 53.32 N ATOM 117 CA PRO A 9 24.106 2.515 1.097 1.00 20.10 C ATOM 118 C PRO A 9 24.760 1.312 1.767 1.00 24.50 C ATOM 119 O PRO A 9 25.049 1.337 2.963 1.00 11.31 O ATOM 120 CB PRO A 9 24.222 3.753 1.990 1.00 30.30 C ATOM 121 CG PRO A 9 22.940 3.795 2.748 1.00 71.34 C ATOM 122 CD PRO A 9 21.893 3.241 1.821 1.00 21.11 C ATOM 0 HA PRO A 9 24.613 2.616 0.137 1.00 20.10 H new ATOM 0 HB2 PRO A 9 25.077 3.678 2.662 1.00 30.30 H new ATOM 0 HB3 PRO A 9 24.361 4.657 1.397 1.00 30.30 H new ATOM 0 HG2 PRO A 9 23.006 3.202 3.660 1.00 71.34 H new ATOM 0 HG3 PRO A 9 22.697 4.815 3.047 1.00 71.34 H new ATOM 0 HD2 PRO A 9 21.118 2.702 2.366 1.00 21.11 H new ATOM 0 HD3 PRO A 9 21.396 4.031 1.258 1.00 21.11 H new ATOM 130 N GLN A 10 24.992 0.260 0.988 1.00 31.31 N ATOM 131 CA GLN A 10 25.612 -0.953 1.508 1.00 64.12 C ATOM 132 C GLN A 10 27.123 -0.783 1.627 1.00 23.43 C ATOM 133 O GLN A 10 27.731 -0.014 0.884 1.00 50.14 O ATOM 134 CB GLN A 10 25.291 -2.144 0.603 1.00 41.33 C ATOM 135 CG GLN A 10 24.039 -2.901 1.015 1.00 23.23 C ATOM 136 CD GLN A 10 24.353 -4.202 1.728 1.00 73.12 C ATOM 137 OE1 GLN A 10 24.097 -5.287 1.205 1.00 71.13 O ATOM 138 NE2 GLN A 10 24.910 -4.100 2.929 1.00 61.22 N ATOM 0 H GLN A 10 24.760 0.223 -0.005 1.00 31.31 H new ATOM 0 HA GLN A 10 25.206 -1.141 2.502 1.00 64.12 H new ATOM 0 HB2 GLN A 10 25.171 -1.790 -0.421 1.00 41.33 H new ATOM 0 HB3 GLN A 10 26.138 -2.830 0.606 1.00 41.33 H new ATOM 0 HG2 GLN A 10 23.435 -2.270 1.667 1.00 23.23 H new ATOM 0 HG3 GLN A 10 23.438 -3.112 0.130 1.00 23.23 H new ATOM 0 HE21 GLN A 10 25.105 -3.180 3.324 1.00 61.22 H new ATOM 0 HE22 GLN A 10 25.143 -4.942 3.456 1.00 61.22 H new ATOM 147 N GLN A 11 27.723 -1.506 2.568 1.00 75.51 N ATOM 148 CA GLN A 11 29.163 -1.434 2.785 1.00 74.22 C ATOM 149 C GLN A 11 29.602 0.002 3.048 1.00 41.31 C ATOM 150 O GLN A 11 30.286 0.626 2.237 1.00 44.43 O ATOM 151 CB GLN A 11 29.911 -1.995 1.574 1.00 33.43 C ATOM 152 CG GLN A 11 30.171 -3.491 1.659 1.00 11.35 C ATOM 153 CD GLN A 11 30.047 -4.182 0.316 1.00 22.10 C ATOM 154 OE1 GLN A 11 30.658 -3.765 -0.668 1.00 51.14 O ATOM 155 NE2 GLN A 11 29.254 -5.246 0.268 1.00 11.13 N ATOM 0 H GLN A 11 27.234 -2.148 3.192 1.00 75.51 H new ATOM 0 HA GLN A 11 29.404 -2.035 3.662 1.00 74.22 H new ATOM 0 HB2 GLN A 11 29.335 -1.785 0.673 1.00 33.43 H new ATOM 0 HB3 GLN A 11 30.863 -1.474 1.472 1.00 33.43 H new ATOM 0 HG2 GLN A 11 31.171 -3.660 2.059 1.00 11.35 H new ATOM 0 HG3 GLN A 11 29.467 -3.939 2.360 1.00 11.35 H new ATOM 0 HE21 GLN A 11 28.766 -5.557 1.108 1.00 11.13 H new ATOM 0 HE22 GLN A 11 29.132 -5.752 -0.609 1.00 11.13 H new ATOM 164 N PRO A 12 29.200 0.541 4.209 1.00 44.34 N ATOM 165 CA PRO A 12 29.542 1.911 4.606 1.00 74.44 C ATOM 166 C PRO A 12 31.023 2.067 4.932 1.00 13.45 C ATOM 167 O PRO A 12 31.808 1.134 4.764 1.00 33.11 O ATOM 168 CB PRO A 12 28.691 2.140 5.857 1.00 34.51 C ATOM 169 CG PRO A 12 28.455 0.776 6.410 1.00 41.23 C ATOM 170 CD PRO A 12 28.383 -0.145 5.223 1.00 12.31 C ATOM 0 HA PRO A 12 29.351 2.627 3.807 1.00 74.44 H new ATOM 0 HB2 PRO A 12 29.208 2.775 6.577 1.00 34.51 H new ATOM 0 HB3 PRO A 12 27.752 2.636 5.612 1.00 34.51 H new ATOM 0 HG2 PRO A 12 29.261 0.483 7.083 1.00 41.23 H new ATOM 0 HG3 PRO A 12 27.530 0.743 6.986 1.00 41.23 H new ATOM 0 HD2 PRO A 12 28.779 -1.133 5.457 1.00 12.31 H new ATOM 0 HD3 PRO A 12 27.356 -0.285 4.885 1.00 12.31 H new ATOM 178 N TYR A 13 31.398 3.252 5.401 1.00 41.43 N ATOM 179 CA TYR A 13 32.786 3.532 5.750 1.00 70.35 C ATOM 180 C TYR A 13 32.980 3.524 7.263 1.00 55.22 C ATOM 181 O TYR A 13 33.011 2.466 7.889 1.00 43.21 O ATOM 182 CB TYR A 13 33.216 4.883 5.176 1.00 70.22 C ATOM 183 CG TYR A 13 32.867 5.060 3.715 1.00 35.54 C ATOM 184 CD1 TYR A 13 33.109 4.047 2.795 1.00 25.25 C ATOM 185 CD2 TYR A 13 32.294 6.239 3.255 1.00 25.02 C ATOM 186 CE1 TYR A 13 32.793 4.204 1.460 1.00 35.20 C ATOM 187 CE2 TYR A 13 31.973 6.404 1.922 1.00 51.20 C ATOM 188 CZ TYR A 13 32.224 5.384 1.028 1.00 0.03 C ATOM 189 OH TYR A 13 31.906 5.545 -0.301 1.00 5.31 O ATOM 0 H TYR A 13 30.760 4.034 5.548 1.00 41.43 H new ATOM 0 HA TYR A 13 33.408 2.747 5.319 1.00 70.35 H new ATOM 0 HB2 TYR A 13 32.745 5.679 5.752 1.00 70.22 H new ATOM 0 HB3 TYR A 13 34.293 4.994 5.299 1.00 70.22 H new ATOM 0 HD1 TYR A 13 33.552 3.121 3.130 1.00 25.25 H new ATOM 0 HD2 TYR A 13 32.096 7.040 3.952 1.00 25.02 H new ATOM 0 HE1 TYR A 13 32.990 3.407 0.758 1.00 35.20 H new ATOM 0 HE2 TYR A 13 31.528 7.327 1.581 1.00 51.20 H new ATOM 0 HH TYR A 13 31.513 6.432 -0.438 1.00 5.31 H new TER 199 TYR A 13