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+ 179:sc= -1.41 (180deg=-1.47) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.63) 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=-0.057) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.747 -1.024 -2.328 1.00 74.32 N ATOM 2 CA LEU A 1 5.033 -0.342 -2.411 1.00 2.35 C ATOM 3 C LEU A 1 4.862 1.165 -2.242 1.00 62.34 C ATOM 4 O LEU A 1 3.959 1.766 -2.822 1.00 35.43 O ATOM 5 CB LEU A 1 5.708 -0.644 -3.750 1.00 2.54 C ATOM 6 CG LEU A 1 4.787 -0.694 -4.969 1.00 43.22 C ATOM 7 CD1 LEU A 1 5.526 -0.231 -6.215 1.00 51.43 C ATOM 8 CD2 LEU A 1 4.237 -2.099 -5.165 1.00 21.15 C ATOM 0 H1 LEU A 1 3.887 -2.046 -2.463 1.00 74.32 H new ATOM 0 H2 LEU A 1 3.323 -0.853 -1.394 1.00 74.32 H new ATOM 0 H3 LEU A 1 3.113 -0.661 -3.068 1.00 74.32 H new ATOM 0 HA LEU A 1 5.665 -0.710 -1.602 1.00 2.35 H new ATOM 0 HB2 LEU A 1 6.472 0.113 -3.928 1.00 2.54 H new ATOM 0 HB3 LEU A 1 6.221 -1.602 -3.668 1.00 2.54 H new ATOM 0 HG LEU A 1 3.949 -0.018 -4.795 1.00 43.22 H new ATOM 0 HD11 LEU A 1 4.855 -0.273 -7.073 1.00 51.43 H new ATOM 0 HD12 LEU A 1 5.871 0.793 -6.074 1.00 51.43 H new ATOM 0 HD13 LEU A 1 6.383 -0.881 -6.392 1.00 51.43 H new ATOM 0 HD21 LEU A 1 3.584 -2.116 -6.037 1.00 21.15 H new ATOM 0 HD22 LEU A 1 5.062 -2.795 -5.317 1.00 21.15 H new ATOM 0 HD23 LEU A 1 3.671 -2.395 -4.282 1.00 21.15 H new ATOM 20 N GLY A 2 5.739 1.770 -1.446 1.00 72.42 N ATOM 21 CA GLY A 2 5.669 3.201 -1.218 1.00 12.01 C ATOM 22 C GLY A 2 6.911 3.741 -0.537 1.00 50.05 C ATOM 23 O GLY A 2 7.647 4.539 -1.118 1.00 73.51 O ATOM 0 H GLY A 2 6.496 1.294 -0.955 1.00 72.42 H new ATOM 0 HA2 GLY A 2 5.530 3.711 -2.171 1.00 12.01 H new ATOM 0 HA3 GLY A 2 4.796 3.426 -0.606 1.00 12.01 H new ATOM 27 N GLN A 3 7.144 3.307 0.697 1.00 73.20 N ATOM 28 CA GLN A 3 8.305 3.754 1.457 1.00 15.45 C ATOM 29 C GLN A 3 9.412 2.707 1.427 1.00 65.24 C ATOM 30 O GLN A 3 9.920 2.296 2.470 1.00 55.10 O ATOM 31 CB GLN A 3 7.909 4.053 2.905 1.00 75.44 C ATOM 32 CG GLN A 3 7.167 5.369 3.074 1.00 44.15 C ATOM 33 CD GLN A 3 5.726 5.176 3.501 1.00 53.51 C ATOM 34 OE1 GLN A 3 5.428 5.068 4.691 1.00 40.22 O ATOM 35 NE2 GLN A 3 4.821 5.133 2.530 1.00 71.11 N ATOM 0 H GLN A 3 6.544 2.647 1.192 1.00 73.20 H new ATOM 0 HA GLN A 3 8.681 4.666 0.994 1.00 15.45 H new ATOM 0 HB2 GLN A 3 7.282 3.242 3.276 1.00 75.44 H new ATOM 0 HB3 GLN A 3 8.807 4.070 3.522 1.00 75.44 H new ATOM 0 HG2 GLN A 3 7.683 5.980 3.815 1.00 44.15 H new ATOM 0 HG3 GLN A 3 7.193 5.919 2.134 1.00 44.15 H new ATOM 0 HE21 GLN A 3 5.112 5.227 1.557 1.00 71.11 H new ATOM 0 HE22 GLN A 3 3.835 5.006 2.757 1.00 71.11 H new ATOM 44 N GLN A 4 9.782 2.279 0.224 1.00 43.02 N ATOM 45 CA GLN A 4 10.830 1.278 0.058 1.00 14.22 C ATOM 46 C GLN A 4 11.282 1.199 -1.396 1.00 74.32 C ATOM 47 O GLN A 4 10.458 1.142 -2.309 1.00 21.21 O ATOM 48 CB GLN A 4 10.334 -0.091 0.526 1.00 23.33 C ATOM 49 CG GLN A 4 11.442 -1.122 0.673 1.00 44.43 C ATOM 50 CD GLN A 4 10.967 -2.401 1.333 1.00 14.40 C ATOM 51 OE1 GLN A 4 10.275 -2.367 2.352 1.00 64.15 O ATOM 52 NE2 GLN A 4 11.335 -3.538 0.755 1.00 53.00 N ATOM 0 H GLN A 4 9.372 2.609 -0.650 1.00 43.02 H new ATOM 0 HA GLN A 4 11.683 1.576 0.668 1.00 14.22 H new ATOM 0 HB2 GLN A 4 9.826 0.024 1.484 1.00 23.33 H new ATOM 0 HB3 GLN A 4 9.595 -0.463 -0.184 1.00 23.33 H new ATOM 0 HG2 GLN A 4 11.849 -1.355 -0.311 1.00 44.43 H new ATOM 0 HG3 GLN A 4 12.255 -0.695 1.261 1.00 44.43 H new ATOM 0 HE21 GLN A 4 11.909 -3.519 -0.088 1.00 53.00 H new ATOM 0 HE22 GLN A 4 11.044 -4.430 1.154 1.00 53.00 H new ATOM 61 N GLN A 5 12.594 1.196 -1.603 1.00 64.35 N ATOM 62 CA GLN A 5 13.155 1.124 -2.948 1.00 10.33 C ATOM 63 C GLN A 5 14.427 0.283 -2.963 1.00 72.21 C ATOM 64 O GLN A 5 15.062 0.055 -1.934 1.00 4.35 O ATOM 65 CB GLN A 5 13.452 2.529 -3.474 1.00 45.42 C ATOM 66 CG GLN A 5 12.324 3.120 -4.304 1.00 71.31 C ATOM 67 CD GLN A 5 12.546 4.582 -4.635 1.00 10.54 C ATOM 68 OE1 GLN A 5 13.654 5.102 -4.493 1.00 74.42 O ATOM 69 NE2 GLN A 5 11.491 5.256 -5.078 1.00 1.21 N ATOM 0 H GLN A 5 13.289 1.243 -0.858 1.00 64.35 H new ATOM 0 HA GLN A 5 12.420 0.648 -3.597 1.00 10.33 H new ATOM 0 HB2 GLN A 5 13.655 3.188 -2.630 1.00 45.42 H new ATOM 0 HB3 GLN A 5 14.358 2.497 -4.079 1.00 45.42 H new ATOM 0 HG2 GLN A 5 12.224 2.553 -5.230 1.00 71.31 H new ATOM 0 HG3 GLN A 5 11.385 3.013 -3.762 1.00 71.31 H new ATOM 0 HE21 GLN A 5 10.592 4.786 -5.181 1.00 1.21 H new ATOM 0 HE22 GLN A 5 11.580 6.244 -5.316 1.00 1.21 H new ATOM 78 N PRO A 6 14.808 -0.192 -4.158 1.00 43.22 N ATOM 79 CA PRO A 6 16.008 -1.016 -4.337 1.00 14.34 C ATOM 80 C PRO A 6 17.293 -0.221 -4.132 1.00 53.34 C ATOM 81 O PRO A 6 17.612 0.673 -4.916 1.00 13.12 O ATOM 82 CB PRO A 6 15.898 -1.492 -5.787 1.00 62.12 C ATOM 83 CG PRO A 6 15.068 -0.457 -6.464 1.00 41.23 C ATOM 84 CD PRO A 6 14.099 0.040 -5.428 1.00 33.25 C ATOM 0 HA PRO A 6 16.058 -1.827 -3.611 1.00 14.34 H new ATOM 0 HB2 PRO A 6 16.881 -1.577 -6.251 1.00 62.12 H new ATOM 0 HB3 PRO A 6 15.431 -2.475 -5.847 1.00 62.12 H new ATOM 0 HG2 PRO A 6 15.689 0.356 -6.840 1.00 41.23 H new ATOM 0 HG3 PRO A 6 14.542 -0.878 -7.321 1.00 41.23 H new ATOM 0 HD2 PRO A 6 13.865 1.095 -5.570 1.00 33.25 H new ATOM 0 HD3 PRO A 6 13.155 -0.504 -5.467 1.00 33.25 H new ATOM 92 N ALA A 7 18.027 -0.553 -3.075 1.00 52.45 N ATOM 93 CA ALA A 7 19.279 0.129 -2.770 1.00 74.03 C ATOM 94 C ALA A 7 20.479 -0.741 -3.128 1.00 52.02 C ATOM 95 O ALA A 7 20.373 -1.960 -3.268 1.00 50.41 O ATOM 96 CB ALA A 7 19.324 0.515 -1.299 1.00 42.34 C ATOM 0 H ALA A 7 17.776 -1.290 -2.416 1.00 52.45 H new ATOM 0 HA ALA A 7 19.328 1.035 -3.374 1.00 74.03 H new ATOM 0 HB1 ALA A 7 20.264 1.023 -1.085 1.00 42.34 H new ATOM 0 HB2 ALA A 7 18.491 1.181 -1.072 1.00 42.34 H new ATOM 0 HB3 ALA A 7 19.249 -0.382 -0.685 1.00 42.34 H new ATOM 102 N PRO A 8 21.649 -0.103 -3.281 1.00 54.21 N ATOM 103 CA PRO A 8 22.891 -0.800 -3.625 1.00 45.20 C ATOM 104 C PRO A 8 23.404 -1.670 -2.482 1.00 54.22 C ATOM 105 O PRO A 8 22.940 -1.579 -1.345 1.00 44.21 O ATOM 106 CB PRO A 8 23.871 0.342 -3.909 1.00 23.53 C ATOM 107 CG PRO A 8 23.345 1.496 -3.128 1.00 75.11 C ATOM 108 CD PRO A 8 21.848 1.348 -3.129 1.00 41.34 C ATOM 0 HA PRO A 8 22.756 -1.483 -4.463 1.00 45.20 H new ATOM 0 HB2 PRO A 8 24.883 0.082 -3.598 1.00 23.53 H new ATOM 0 HB3 PRO A 8 23.914 0.571 -4.974 1.00 23.53 H new ATOM 0 HG2 PRO A 8 23.737 1.490 -2.111 1.00 75.11 H new ATOM 0 HG3 PRO A 8 23.644 2.442 -3.580 1.00 75.11 H new ATOM 0 HD2 PRO A 8 21.407 1.719 -2.204 1.00 41.34 H new ATOM 0 HD3 PRO A 8 21.390 1.904 -3.947 1.00 41.34 H new ATOM 116 N PRO A 9 24.383 -2.534 -2.788 1.00 53.01 N ATOM 117 CA PRO A 9 24.980 -3.436 -1.799 1.00 75.51 C ATOM 118 C PRO A 9 25.824 -2.692 -0.771 1.00 21.35 C ATOM 119 O PRO A 9 26.019 -1.482 -0.874 1.00 12.42 O ATOM 120 CB PRO A 9 25.859 -4.359 -2.646 1.00 61.34 C ATOM 121 CG PRO A 9 26.184 -3.562 -3.862 1.00 4.31 C ATOM 122 CD PRO A 9 24.983 -2.696 -4.123 1.00 72.20 C ATOM 0 HA PRO A 9 24.223 -3.962 -1.217 1.00 75.51 H new ATOM 0 HB2 PRO A 9 26.762 -4.648 -2.109 1.00 61.34 H new ATOM 0 HB3 PRO A 9 25.334 -5.279 -2.904 1.00 61.34 H new ATOM 0 HG2 PRO A 9 27.076 -2.955 -3.704 1.00 4.31 H new ATOM 0 HG3 PRO A 9 26.388 -4.213 -4.712 1.00 4.31 H new ATOM 0 HD2 PRO A 9 25.266 -1.736 -4.556 1.00 72.20 H new ATOM 0 HD3 PRO A 9 24.291 -3.168 -4.820 1.00 72.20 H new ATOM 130 N GLN A 10 26.323 -3.425 0.220 1.00 1.41 N ATOM 131 CA GLN A 10 27.147 -2.832 1.267 1.00 32.33 C ATOM 132 C GLN A 10 28.345 -2.102 0.670 1.00 51.12 C ATOM 133 O GLN A 10 28.823 -2.454 -0.408 1.00 51.23 O ATOM 134 CB GLN A 10 27.626 -3.911 2.240 1.00 35.13 C ATOM 135 CG GLN A 10 26.969 -3.830 3.609 1.00 24.32 C ATOM 136 CD GLN A 10 26.904 -5.175 4.305 1.00 34.52 C ATOM 137 OE1 GLN A 10 27.661 -5.442 5.239 1.00 63.25 O ATOM 138 NE2 GLN A 10 25.995 -6.032 3.854 1.00 13.00 N ATOM 0 H GLN A 10 26.171 -4.429 0.320 1.00 1.41 H new ATOM 0 HA GLN A 10 26.537 -2.109 1.808 1.00 32.33 H new ATOM 0 HB2 GLN A 10 27.428 -4.892 1.808 1.00 35.13 H new ATOM 0 HB3 GLN A 10 28.706 -3.828 2.359 1.00 35.13 H new ATOM 0 HG2 GLN A 10 27.523 -3.129 4.233 1.00 24.32 H new ATOM 0 HG3 GLN A 10 25.960 -3.432 3.501 1.00 24.32 H new ATOM 0 HE21 GLN A 10 25.388 -5.770 3.077 1.00 13.00 H new ATOM 0 HE22 GLN A 10 25.904 -6.952 4.284 1.00 13.00 H new ATOM 147 N GLN A 11 28.824 -1.084 1.377 1.00 2.12 N ATOM 148 CA GLN A 11 29.966 -0.304 0.915 1.00 0.32 C ATOM 149 C GLN A 11 30.746 0.270 2.094 1.00 61.25 C ATOM 150 O GLN A 11 30.225 0.425 3.198 1.00 12.10 O ATOM 151 CB GLN A 11 29.500 0.828 -0.002 1.00 54.02 C ATOM 152 CG GLN A 11 28.243 1.530 0.488 1.00 60.53 C ATOM 153 CD GLN A 11 28.025 2.872 -0.182 1.00 62.13 C ATOM 154 OE1 GLN A 11 28.891 3.746 -0.143 1.00 3.34 O ATOM 155 NE2 GLN A 11 26.864 3.042 -0.803 1.00 52.51 N ATOM 0 H GLN A 11 28.439 -0.780 2.271 1.00 2.12 H new ATOM 0 HA GLN A 11 30.625 -0.968 0.355 1.00 0.32 H new ATOM 0 HB2 GLN A 11 30.302 1.561 -0.097 1.00 54.02 H new ATOM 0 HB3 GLN A 11 29.316 0.425 -0.998 1.00 54.02 H new ATOM 0 HG2 GLN A 11 27.379 0.891 0.303 1.00 60.53 H new ATOM 0 HG3 GLN A 11 28.308 1.673 1.567 1.00 60.53 H new ATOM 0 HE21 GLN A 11 26.175 2.290 -0.810 1.00 52.51 H new ATOM 0 HE22 GLN A 11 26.661 3.924 -1.273 1.00 52.51 H new ATOM 164 N PRO A 12 32.026 0.592 1.856 1.00 42.34 N ATOM 165 CA PRO A 12 32.906 1.154 2.885 1.00 35.13 C ATOM 166 C PRO A 12 32.515 2.578 3.267 1.00 25.32 C ATOM 167 O PRO A 12 32.543 3.484 2.434 1.00 73.20 O ATOM 168 CB PRO A 12 34.285 1.137 2.222 1.00 52.15 C ATOM 169 CG PRO A 12 34.002 1.184 0.760 1.00 62.54 C ATOM 170 CD PRO A 12 32.713 0.434 0.563 1.00 44.21 C ATOM 0 HA PRO A 12 32.859 0.587 3.815 1.00 35.13 H new ATOM 0 HB2 PRO A 12 34.886 1.990 2.537 1.00 52.15 H new ATOM 0 HB3 PRO A 12 34.842 0.239 2.489 1.00 52.15 H new ATOM 0 HG2 PRO A 12 33.911 2.213 0.413 1.00 62.54 H new ATOM 0 HG3 PRO A 12 34.811 0.726 0.191 1.00 62.54 H new ATOM 0 HD2 PRO A 12 32.127 0.850 -0.257 1.00 44.21 H new ATOM 0 HD3 PRO A 12 32.890 -0.615 0.328 1.00 44.21 H new ATOM 178 N TYR A 13 32.153 2.768 4.531 1.00 44.11 N ATOM 179 CA TYR A 13 31.756 4.082 5.022 1.00 31.15 C ATOM 180 C TYR A 13 32.814 4.656 5.960 1.00 40.15 C ATOM 181 O TYR A 13 33.184 4.030 6.951 1.00 11.34 O ATOM 182 CB TYR A 13 30.411 3.993 5.747 1.00 44.45 C ATOM 183 CG TYR A 13 29.866 5.336 6.178 1.00 42.24 C ATOM 184 CD1 TYR A 13 30.075 5.811 7.467 1.00 40.23 C ATOM 185 CD2 TYR A 13 29.142 6.129 5.297 1.00 53.43 C ATOM 186 CE1 TYR A 13 29.578 7.037 7.865 1.00 3.14 C ATOM 187 CE2 TYR A 13 28.643 7.357 5.686 1.00 15.12 C ATOM 188 CZ TYR A 13 28.863 7.807 6.971 1.00 22.55 C ATOM 189 OH TYR A 13 28.366 9.028 7.364 1.00 44.32 O ATOM 0 H TYR A 13 32.126 2.029 5.234 1.00 44.11 H new ATOM 0 HA TYR A 13 31.657 4.748 4.165 1.00 31.15 H new ATOM 0 HB2 TYR A 13 29.686 3.509 5.092 1.00 44.45 H new ATOM 0 HB3 TYR A 13 30.522 3.357 6.625 1.00 44.45 H new ATOM 0 HD1 TYR A 13 30.635 5.212 8.169 1.00 40.23 H new ATOM 0 HD2 TYR A 13 28.966 5.779 4.290 1.00 53.43 H new ATOM 0 HE1 TYR A 13 29.748 7.391 8.871 1.00 3.14 H new ATOM 0 HE2 TYR A 13 28.084 7.962 4.987 1.00 15.12 H new ATOM 0 HH TYR A 13 27.888 9.443 6.616 1.00 44.32 H new TER 199 TYR A 13