USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 98 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 5 GLN : amide:sc= -0.0635 K(o=-0.064,f=-4.6!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.038) 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 3.094 -7.619 -0.933 1.00 3.51 N ATOM 2 CA LEU A 1 2.890 -6.194 -1.174 1.00 72.43 C ATOM 3 C LEU A 1 2.738 -5.436 0.140 1.00 14.41 C ATOM 4 O LEU A 1 1.732 -5.573 0.835 1.00 52.20 O ATOM 5 CB LEU A 1 1.653 -5.978 -2.048 1.00 11.42 C ATOM 6 CG LEU A 1 1.859 -5.133 -3.305 1.00 41.35 C ATOM 7 CD1 LEU A 1 2.096 -6.024 -4.515 1.00 35.24 C ATOM 8 CD2 LEU A 1 0.663 -4.222 -3.538 1.00 54.31 C ATOM 0 H1 LEU A 1 3.195 -8.114 -1.842 1.00 3.51 H new ATOM 0 H2 LEU A 1 3.956 -7.755 -0.367 1.00 3.51 H new ATOM 0 H3 LEU A 1 2.277 -8.004 -0.418 1.00 3.51 H new ATOM 0 HA LEU A 1 3.767 -5.808 -1.694 1.00 72.43 H new ATOM 0 HB2 LEU A 1 1.270 -6.953 -2.349 1.00 11.42 H new ATOM 0 HB3 LEU A 1 0.881 -5.506 -1.440 1.00 11.42 H new ATOM 0 HG LEU A 1 2.742 -4.510 -3.159 1.00 41.35 H new ATOM 0 HD11 LEU A 1 2.240 -5.405 -5.400 1.00 35.24 H new ATOM 0 HD12 LEU A 1 2.984 -6.633 -4.350 1.00 35.24 H new ATOM 0 HD13 LEU A 1 1.233 -6.673 -4.663 1.00 35.24 H new ATOM 0 HD21 LEU A 1 0.828 -3.628 -4.437 1.00 54.31 H new ATOM 0 HD22 LEU A 1 -0.236 -4.826 -3.662 1.00 54.31 H new ATOM 0 HD23 LEU A 1 0.539 -3.558 -2.682 1.00 54.31 H new ATOM 20 N GLY A 2 3.743 -4.632 0.474 1.00 64.41 N ATOM 21 CA GLY A 2 3.701 -3.862 1.703 1.00 52.21 C ATOM 22 C GLY A 2 5.077 -3.649 2.302 1.00 71.21 C ATOM 23 O GLY A 2 5.516 -2.513 2.476 1.00 55.31 O ATOM 0 H GLY A 2 4.586 -4.500 -0.085 1.00 64.41 H new ATOM 0 HA2 GLY A 2 3.240 -2.894 1.506 1.00 52.21 H new ATOM 0 HA3 GLY A 2 3.068 -4.375 2.428 1.00 52.21 H new ATOM 27 N GLN A 3 5.758 -4.745 2.619 1.00 21.43 N ATOM 28 CA GLN A 3 7.092 -4.673 3.205 1.00 54.22 C ATOM 29 C GLN A 3 7.057 -3.955 4.550 1.00 30.43 C ATOM 30 O GLN A 3 7.557 -2.839 4.681 1.00 5.22 O ATOM 31 CB GLN A 3 8.050 -3.953 2.254 1.00 23.55 C ATOM 32 CG GLN A 3 8.867 -4.896 1.385 1.00 35.31 C ATOM 33 CD GLN A 3 9.669 -4.166 0.327 1.00 64.14 C ATOM 34 OE1 GLN A 3 10.567 -3.384 0.641 1.00 14.43 O ATOM 35 NE2 GLN A 3 9.351 -4.419 -0.938 1.00 13.44 N ATOM 0 H GLN A 3 5.409 -5.693 2.480 1.00 21.43 H new ATOM 0 HA GLN A 3 7.447 -5.691 3.366 1.00 54.22 H new ATOM 0 HB2 GLN A 3 7.477 -3.285 1.611 1.00 23.55 H new ATOM 0 HB3 GLN A 3 8.728 -3.330 2.837 1.00 23.55 H new ATOM 0 HG2 GLN A 3 9.544 -5.471 2.017 1.00 35.31 H new ATOM 0 HG3 GLN A 3 8.199 -5.609 0.902 1.00 35.31 H new ATOM 0 HE21 GLN A 3 8.600 -5.074 -1.154 1.00 13.44 H new ATOM 0 HE22 GLN A 3 9.858 -3.958 -1.693 1.00 13.44 H new ATOM 44 N GLN A 4 6.463 -4.605 5.546 1.00 11.43 N ATOM 45 CA GLN A 4 6.362 -4.027 6.881 1.00 25.25 C ATOM 46 C GLN A 4 5.768 -5.030 7.865 1.00 40.11 C ATOM 47 O GLN A 4 4.605 -4.919 8.251 1.00 52.11 O ATOM 48 CB GLN A 4 5.508 -2.759 6.849 1.00 51.03 C ATOM 49 CG GLN A 4 5.568 -1.952 8.135 1.00 12.53 C ATOM 50 CD GLN A 4 6.719 -0.966 8.153 1.00 44.25 C ATOM 51 OE1 GLN A 4 7.678 -1.100 7.392 1.00 63.31 O ATOM 52 NE2 GLN A 4 6.631 0.033 9.023 1.00 52.21 N ATOM 0 H GLN A 4 6.045 -5.531 5.454 1.00 11.43 H new ATOM 0 HA GLN A 4 7.367 -3.770 7.214 1.00 25.25 H new ATOM 0 HB2 GLN A 4 5.836 -2.131 6.020 1.00 51.03 H new ATOM 0 HB3 GLN A 4 4.472 -3.034 6.650 1.00 51.03 H new ATOM 0 HG2 GLN A 4 4.630 -1.412 8.264 1.00 12.53 H new ATOM 0 HG3 GLN A 4 5.664 -2.632 8.982 1.00 12.53 H new ATOM 0 HE21 GLN A 4 5.818 0.106 9.635 1.00 52.21 H new ATOM 0 HE22 GLN A 4 7.376 0.727 9.079 1.00 52.21 H new ATOM 61 N GLN A 5 6.574 -6.008 8.265 1.00 3.35 N ATOM 62 CA GLN A 5 6.126 -7.030 9.203 1.00 25.52 C ATOM 63 C GLN A 5 7.235 -8.042 9.476 1.00 2.53 C ATOM 64 O GLN A 5 7.389 -9.021 8.747 1.00 14.02 O ATOM 65 CB GLN A 5 4.890 -7.747 8.657 1.00 10.44 C ATOM 66 CG GLN A 5 3.717 -7.758 9.624 1.00 11.42 C ATOM 67 CD GLN A 5 3.842 -8.837 10.682 1.00 43.34 C ATOM 68 OE1 GLN A 5 4.948 -9.215 11.071 1.00 15.55 O ATOM 69 NE2 GLN A 5 2.707 -9.339 11.152 1.00 30.35 N ATOM 0 H GLN A 5 7.540 -6.114 7.954 1.00 3.35 H new ATOM 0 HA GLN A 5 5.868 -6.538 10.141 1.00 25.52 H new ATOM 0 HB2 GLN A 5 4.581 -7.265 7.729 1.00 10.44 H new ATOM 0 HB3 GLN A 5 5.156 -8.775 8.410 1.00 10.44 H new ATOM 0 HG2 GLN A 5 3.643 -6.785 10.110 1.00 11.42 H new ATOM 0 HG3 GLN A 5 2.793 -7.907 9.066 1.00 11.42 H new ATOM 0 HE21 GLN A 5 1.813 -8.995 10.801 1.00 30.35 H new ATOM 0 HE22 GLN A 5 2.728 -10.068 11.865 1.00 30.35 H new ATOM 78 N ALA A 6 8.006 -7.797 10.531 1.00 52.20 N ATOM 79 CA ALA A 6 9.099 -8.687 10.901 1.00 3.31 C ATOM 80 C ALA A 6 10.170 -8.722 9.816 1.00 51.13 C ATOM 81 O ALA A 6 10.288 -9.700 9.078 1.00 24.50 O ATOM 82 CB ALA A 6 8.571 -10.088 11.170 1.00 63.22 C ATOM 0 H ALA A 6 7.893 -6.990 11.144 1.00 52.20 H new ATOM 0 HA ALA A 6 9.555 -8.302 11.813 1.00 3.31 H new ATOM 0 HB1 ALA A 6 9.398 -10.742 11.445 1.00 63.22 H new ATOM 0 HB2 ALA A 6 7.848 -10.054 11.985 1.00 63.22 H new ATOM 0 HB3 ALA A 6 8.087 -10.473 10.272 1.00 63.22 H new ATOM 88 N PHE A 7 10.947 -7.648 9.723 1.00 62.01 N ATOM 89 CA PHE A 7 12.007 -7.556 8.726 1.00 44.41 C ATOM 90 C PHE A 7 13.117 -8.562 9.017 1.00 50.21 C ATOM 91 O PHE A 7 13.436 -9.426 8.200 1.00 32.11 O ATOM 92 CB PHE A 7 12.584 -6.139 8.694 1.00 40.44 C ATOM 93 CG PHE A 7 12.521 -5.497 7.337 1.00 4.22 C ATOM 94 CD1 PHE A 7 13.675 -5.048 6.715 1.00 51.33 C ATOM 95 CD2 PHE A 7 11.309 -5.342 6.685 1.00 51.03 C ATOM 96 CE1 PHE A 7 13.621 -4.457 5.466 1.00 11.23 C ATOM 97 CE2 PHE A 7 11.249 -4.752 5.436 1.00 33.42 C ATOM 98 CZ PHE A 7 12.406 -4.308 4.827 1.00 71.23 C ATOM 0 H PHE A 7 10.863 -6.829 10.326 1.00 62.01 H new ATOM 0 HA PHE A 7 11.576 -7.788 7.752 1.00 44.41 H new ATOM 0 HB2 PHE A 7 12.041 -5.518 9.407 1.00 40.44 H new ATOM 0 HB3 PHE A 7 13.622 -6.170 9.025 1.00 40.44 H new ATOM 0 HD1 PHE A 7 14.627 -5.161 7.211 1.00 51.33 H new ATOM 0 HD2 PHE A 7 10.401 -5.686 7.157 1.00 51.03 H new ATOM 0 HE1 PHE A 7 14.528 -4.112 4.991 1.00 11.23 H new ATOM 0 HE2 PHE A 7 10.298 -4.638 4.937 1.00 33.42 H new ATOM 0 HZ PHE A 7 12.361 -3.845 3.852 1.00 71.23 H new ATOM 108 N PRO A 8 13.721 -8.448 10.209 1.00 14.33 N ATOM 109 CA PRO A 8 14.804 -9.338 10.637 1.00 73.34 C ATOM 110 C PRO A 8 14.314 -10.756 10.910 1.00 25.42 C ATOM 111 O PRO A 8 13.115 -11.020 10.991 1.00 34.02 O ATOM 112 CB PRO A 8 15.309 -8.689 11.927 1.00 12.53 C ATOM 113 CG PRO A 8 14.144 -7.917 12.444 1.00 33.43 C ATOM 114 CD PRO A 8 13.392 -7.441 11.232 1.00 12.14 C ATOM 0 HA PRO A 8 15.571 -9.445 9.870 1.00 73.34 H new ATOM 0 HB2 PRO A 8 15.637 -9.440 12.646 1.00 12.53 H new ATOM 0 HB3 PRO A 8 16.162 -8.038 11.735 1.00 12.53 H new ATOM 0 HG2 PRO A 8 13.512 -8.541 13.075 1.00 33.43 H new ATOM 0 HG3 PRO A 8 14.473 -7.076 13.054 1.00 33.43 H new ATOM 0 HD2 PRO A 8 12.319 -7.393 11.418 1.00 12.14 H new ATOM 0 HD3 PRO A 8 13.708 -6.443 10.929 1.00 12.14 H new ATOM 122 N PRO A 9 15.264 -11.693 11.057 1.00 55.23 N ATOM 123 CA PRO A 9 14.952 -13.100 11.325 1.00 65.04 C ATOM 124 C PRO A 9 14.389 -13.313 12.725 1.00 14.43 C ATOM 125 O PRO A 9 15.126 -13.292 13.710 1.00 2.01 O ATOM 126 CB PRO A 9 16.308 -13.796 11.183 1.00 63.24 C ATOM 127 CG PRO A 9 17.312 -12.735 11.475 1.00 53.41 C ATOM 128 CD PRO A 9 16.713 -11.450 10.973 1.00 45.33 C ATOM 0 HA PRO A 9 14.187 -13.483 10.650 1.00 65.04 H new ATOM 0 HB2 PRO A 9 16.400 -14.630 11.879 1.00 63.24 H new ATOM 0 HB3 PRO A 9 16.441 -14.202 10.180 1.00 63.24 H new ATOM 0 HG2 PRO A 9 17.520 -12.678 12.543 1.00 53.41 H new ATOM 0 HG3 PRO A 9 18.258 -12.945 10.977 1.00 53.41 H new ATOM 0 HD2 PRO A 9 17.014 -10.600 11.586 1.00 45.33 H new ATOM 0 HD3 PRO A 9 17.025 -11.233 9.952 1.00 45.33 H new ATOM 136 N GLN A 10 13.078 -13.517 12.806 1.00 72.02 N ATOM 137 CA GLN A 10 12.416 -13.733 14.087 1.00 21.20 C ATOM 138 C GLN A 10 10.919 -13.953 13.896 1.00 21.43 C ATOM 139 O GLN A 10 10.135 -13.006 13.925 1.00 12.41 O ATOM 140 CB GLN A 10 12.654 -12.541 15.015 1.00 0.14 C ATOM 141 CG GLN A 10 11.791 -12.563 16.267 1.00 45.31 C ATOM 142 CD GLN A 10 12.326 -11.658 17.360 1.00 55.24 C ATOM 143 OE1 GLN A 10 12.732 -10.525 17.100 1.00 54.40 O ATOM 144 NE2 GLN A 10 12.328 -12.154 18.591 1.00 32.13 N ATOM 0 H GLN A 10 12.454 -13.537 12.000 1.00 72.02 H new ATOM 0 HA GLN A 10 12.841 -14.628 14.541 1.00 21.20 H new ATOM 0 HB2 GLN A 10 13.704 -12.523 15.308 1.00 0.14 H new ATOM 0 HB3 GLN A 10 12.460 -11.619 14.466 1.00 0.14 H new ATOM 0 HG2 GLN A 10 10.777 -12.256 16.010 1.00 45.31 H new ATOM 0 HG3 GLN A 10 11.729 -13.584 16.644 1.00 45.31 H new ATOM 0 HE21 GLN A 10 11.982 -13.098 18.761 1.00 32.13 H new ATOM 0 HE22 GLN A 10 12.675 -11.591 19.367 1.00 32.13 H new ATOM 153 N GLN A 11 10.531 -15.210 13.701 1.00 11.53 N ATOM 154 CA GLN A 11 9.128 -15.553 13.505 1.00 74.13 C ATOM 155 C GLN A 11 8.816 -16.925 14.092 1.00 34.53 C ATOM 156 O GLN A 11 8.620 -17.906 13.373 1.00 14.44 O ATOM 157 CB GLN A 11 8.779 -15.532 12.015 1.00 3.23 C ATOM 158 CG GLN A 11 7.298 -15.725 11.734 1.00 11.02 C ATOM 159 CD GLN A 11 6.615 -14.444 11.298 1.00 53.11 C ATOM 160 OE1 GLN A 11 6.231 -13.618 12.127 1.00 72.22 O ATOM 161 NE2 GLN A 11 6.459 -14.271 9.991 1.00 63.15 N ATOM 0 H GLN A 11 11.168 -16.006 13.675 1.00 11.53 H new ATOM 0 HA GLN A 11 8.523 -14.810 14.024 1.00 74.13 H new ATOM 0 HB2 GLN A 11 9.100 -14.582 11.589 1.00 3.23 H new ATOM 0 HB3 GLN A 11 9.342 -16.316 11.508 1.00 3.23 H new ATOM 0 HG2 GLN A 11 7.175 -16.480 10.958 1.00 11.02 H new ATOM 0 HG3 GLN A 11 6.809 -16.106 12.630 1.00 11.02 H new ATOM 0 HE21 GLN A 11 6.792 -14.981 9.339 1.00 63.15 H new ATOM 0 HE22 GLN A 11 6.006 -13.428 9.639 1.00 63.15 H new ATOM 170 N PRO A 12 8.768 -17.000 15.431 1.00 44.23 N ATOM 171 CA PRO A 12 8.481 -18.247 16.145 1.00 75.34 C ATOM 172 C PRO A 12 7.033 -18.694 15.971 1.00 51.21 C ATOM 173 O PRO A 12 6.148 -18.265 16.712 1.00 72.40 O ATOM 174 CB PRO A 12 8.759 -17.891 17.607 1.00 34.42 C ATOM 175 CG PRO A 12 8.559 -16.417 17.683 1.00 73.02 C ATOM 176 CD PRO A 12 8.992 -15.871 16.350 1.00 31.52 C ATOM 0 HA PRO A 12 9.081 -19.077 15.773 1.00 75.34 H new ATOM 0 HB2 PRO A 12 8.081 -18.418 18.278 1.00 34.42 H new ATOM 0 HB3 PRO A 12 9.773 -18.168 17.896 1.00 34.42 H new ATOM 0 HG2 PRO A 12 7.515 -16.175 17.884 1.00 73.02 H new ATOM 0 HG3 PRO A 12 9.148 -15.984 18.492 1.00 73.02 H new ATOM 0 HD2 PRO A 12 8.406 -14.997 16.064 1.00 31.52 H new ATOM 0 HD3 PRO A 12 10.038 -15.564 16.362 1.00 31.52 H new ATOM 184 N TYR A 13 6.799 -19.557 14.989 1.00 53.44 N ATOM 185 CA TYR A 13 5.457 -20.060 14.717 1.00 44.43 C ATOM 186 C TYR A 13 5.273 -21.459 15.295 1.00 71.42 C ATOM 187 O TYR A 13 5.605 -21.712 16.451 1.00 22.45 O ATOM 188 CB TYR A 13 5.193 -20.079 13.210 1.00 11.12 C ATOM 189 CG TYR A 13 3.822 -19.566 12.829 1.00 5.04 C ATOM 190 CD1 TYR A 13 3.678 -18.506 11.942 1.00 32.24 C ATOM 191 CD2 TYR A 13 2.673 -20.140 13.357 1.00 34.01 C ATOM 192 CE1 TYR A 13 2.428 -18.034 11.592 1.00 12.40 C ATOM 193 CE2 TYR A 13 1.419 -19.675 13.011 1.00 13.13 C ATOM 194 CZ TYR A 13 1.301 -18.622 12.129 1.00 44.53 C ATOM 195 OH TYR A 13 0.054 -18.154 11.783 1.00 61.42 O ATOM 0 H TYR A 13 7.521 -19.923 14.368 1.00 53.44 H new ATOM 0 HA TYR A 13 4.741 -19.392 15.196 1.00 44.43 H new ATOM 0 HB2 TYR A 13 5.950 -19.475 12.709 1.00 11.12 H new ATOM 0 HB3 TYR A 13 5.305 -21.099 12.843 1.00 11.12 H new ATOM 0 HD1 TYR A 13 4.558 -18.044 11.519 1.00 32.24 H new ATOM 0 HD2 TYR A 13 2.761 -20.964 14.050 1.00 34.01 H new ATOM 0 HE1 TYR A 13 2.333 -17.209 10.902 1.00 12.40 H new ATOM 0 HE2 TYR A 13 0.535 -20.134 13.429 1.00 13.13 H new ATOM 0 HH TYR A 13 -0.632 -18.677 12.247 1.00 61.42 H new TER 205 TYR A 13