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+ 133:sc= -0.0599 (180deg=-0.555) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 4 GLN : amide:sc=-0.00739 K(o=-0.0074,f=-0.66) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.011) 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 5.762 1.645 -2.202 1.00 4.43 N ATOM 2 CA LEU A 1 7.189 1.356 -2.304 1.00 35.20 C ATOM 3 C LEU A 1 7.421 -0.053 -2.839 1.00 70.44 C ATOM 4 O LEU A 1 6.676 -0.980 -2.522 1.00 42.21 O ATOM 5 CB LEU A 1 7.860 1.512 -0.938 1.00 50.04 C ATOM 6 CG LEU A 1 7.320 0.621 0.181 1.00 65.43 C ATOM 7 CD1 LEU A 1 8.160 -0.641 0.310 1.00 5.54 C ATOM 8 CD2 LEU A 1 7.288 1.380 1.499 1.00 43.21 C ATOM 0 H1 LEU A 1 5.559 2.069 -1.274 1.00 4.43 H new ATOM 0 H2 LEU A 1 5.488 2.309 -2.954 1.00 4.43 H new ATOM 0 H3 LEU A 1 5.221 0.763 -2.305 1.00 4.43 H new ATOM 0 HA LEU A 1 7.630 2.068 -3.002 1.00 35.20 H new ATOM 0 HB2 LEU A 1 8.925 1.310 -1.054 1.00 50.04 H new ATOM 0 HB3 LEU A 1 7.764 2.552 -0.625 1.00 50.04 H new ATOM 0 HG LEU A 1 6.300 0.330 -0.072 1.00 65.43 H new ATOM 0 HD11 LEU A 1 7.761 -1.263 1.111 1.00 5.54 H new ATOM 0 HD12 LEU A 1 8.131 -1.195 -0.628 1.00 5.54 H new ATOM 0 HD13 LEU A 1 9.191 -0.370 0.540 1.00 5.54 H new ATOM 0 HD21 LEU A 1 6.901 0.730 2.284 1.00 43.21 H new ATOM 0 HD22 LEU A 1 8.297 1.701 1.759 1.00 43.21 H new ATOM 0 HD23 LEU A 1 6.643 2.253 1.400 1.00 43.21 H new ATOM 20 N GLY A 2 8.462 -0.208 -3.653 1.00 34.04 N ATOM 21 CA GLY A 2 8.775 -1.508 -4.217 1.00 40.44 C ATOM 22 C GLY A 2 9.681 -2.327 -3.320 1.00 1.43 C ATOM 23 O GLY A 2 9.212 -2.995 -2.399 1.00 64.41 O ATOM 0 H GLY A 2 9.093 0.543 -3.931 1.00 34.04 H new ATOM 0 HA2 GLY A 2 7.850 -2.057 -4.392 1.00 40.44 H new ATOM 0 HA3 GLY A 2 9.254 -1.374 -5.187 1.00 40.44 H new ATOM 27 N GLN A 3 10.982 -2.275 -3.589 1.00 73.41 N ATOM 28 CA GLN A 3 11.955 -3.021 -2.799 1.00 53.24 C ATOM 29 C GLN A 3 12.763 -2.085 -1.906 1.00 53.14 C ATOM 30 O GLN A 3 13.932 -1.813 -2.175 1.00 44.21 O ATOM 31 CB GLN A 3 12.894 -3.806 -3.717 1.00 35.11 C ATOM 32 CG GLN A 3 12.223 -4.980 -4.413 1.00 1.33 C ATOM 33 CD GLN A 3 13.160 -6.156 -4.606 1.00 53.12 C ATOM 34 OE1 GLN A 3 14.350 -5.980 -4.867 1.00 3.04 O ATOM 35 NE2 GLN A 3 12.626 -7.365 -4.480 1.00 32.24 N ATOM 0 H GLN A 3 11.386 -1.725 -4.347 1.00 73.41 H new ATOM 0 HA GLN A 3 11.411 -3.720 -2.164 1.00 53.24 H new ATOM 0 HB2 GLN A 3 13.300 -3.131 -4.471 1.00 35.11 H new ATOM 0 HB3 GLN A 3 13.737 -4.174 -3.132 1.00 35.11 H new ATOM 0 HG2 GLN A 3 11.360 -5.300 -3.828 1.00 1.33 H new ATOM 0 HG3 GLN A 3 11.848 -4.656 -5.384 1.00 1.33 H new ATOM 0 HE21 GLN A 3 11.634 -7.464 -4.263 1.00 32.24 H new ATOM 0 HE22 GLN A 3 13.207 -8.194 -4.600 1.00 32.24 H new ATOM 44 N GLN A 4 12.130 -1.596 -0.845 1.00 3.14 N ATOM 45 CA GLN A 4 12.791 -0.689 0.087 1.00 61.40 C ATOM 46 C GLN A 4 13.285 0.563 -0.630 1.00 32.12 C ATOM 47 O GLN A 4 14.487 0.752 -0.810 1.00 64.02 O ATOM 48 CB GLN A 4 13.963 -1.394 0.773 1.00 73.21 C ATOM 49 CG GLN A 4 14.582 -0.587 1.902 1.00 15.34 C ATOM 50 CD GLN A 4 13.703 -0.541 3.137 1.00 73.22 C ATOM 51 OE1 GLN A 4 13.075 -1.535 3.503 1.00 22.33 O ATOM 52 NE2 GLN A 4 13.653 0.616 3.786 1.00 10.12 N ATOM 0 H GLN A 4 11.161 -1.812 -0.609 1.00 3.14 H new ATOM 0 HA GLN A 4 12.064 -0.390 0.842 1.00 61.40 H new ATOM 0 HB2 GLN A 4 13.620 -2.351 1.167 1.00 73.21 H new ATOM 0 HB3 GLN A 4 14.730 -1.612 0.030 1.00 73.21 H new ATOM 0 HG2 GLN A 4 15.548 -1.018 2.164 1.00 15.34 H new ATOM 0 HG3 GLN A 4 14.770 0.430 1.556 1.00 15.34 H new ATOM 0 HE21 GLN A 4 14.190 1.414 3.447 1.00 10.12 H new ATOM 0 HE22 GLN A 4 13.078 0.707 4.623 1.00 10.12 H new ATOM 61 N GLN A 5 12.348 1.414 -1.036 1.00 44.21 N ATOM 62 CA GLN A 5 12.689 2.648 -1.734 1.00 45.03 C ATOM 63 C GLN A 5 13.378 2.350 -3.062 1.00 72.31 C ATOM 64 O GLN A 5 13.903 1.259 -3.285 1.00 65.04 O ATOM 65 CB GLN A 5 13.595 3.519 -0.862 1.00 15.35 C ATOM 66 CG GLN A 5 12.892 4.737 -0.282 1.00 63.24 C ATOM 67 CD GLN A 5 12.231 4.449 1.051 1.00 55.41 C ATOM 68 OE1 GLN A 5 12.902 4.152 2.039 1.00 22.21 O ATOM 69 NE2 GLN A 5 10.906 4.537 1.086 1.00 50.41 N ATOM 0 H GLN A 5 11.348 1.272 -0.894 1.00 44.21 H new ATOM 0 HA GLN A 5 11.764 3.187 -1.938 1.00 45.03 H new ATOM 0 HB2 GLN A 5 13.990 2.915 -0.046 1.00 15.35 H new ATOM 0 HB3 GLN A 5 14.448 3.850 -1.455 1.00 15.35 H new ATOM 0 HG2 GLN A 5 13.614 5.544 -0.158 1.00 63.24 H new ATOM 0 HG3 GLN A 5 12.140 5.088 -0.988 1.00 63.24 H new ATOM 0 HE21 GLN A 5 10.389 4.786 0.243 1.00 50.41 H new ATOM 0 HE22 GLN A 5 10.406 4.355 1.956 1.00 50.41 H new ATOM 78 N PRO A 6 13.376 3.341 -3.966 1.00 75.51 N ATOM 79 CA PRO A 6 13.996 3.208 -5.288 1.00 31.24 C ATOM 80 C PRO A 6 15.518 3.150 -5.210 1.00 73.34 C ATOM 81 O PRO A 6 16.100 3.303 -4.137 1.00 64.24 O ATOM 82 CB PRO A 6 13.546 4.475 -6.020 1.00 33.53 C ATOM 83 CG PRO A 6 13.277 5.462 -4.937 1.00 45.44 C ATOM 84 CD PRO A 6 12.768 4.667 -3.768 1.00 34.14 C ATOM 0 HA PRO A 6 13.701 2.284 -5.786 1.00 31.24 H new ATOM 0 HB2 PRO A 6 14.318 4.834 -6.701 1.00 33.53 H new ATOM 0 HB3 PRO A 6 12.654 4.291 -6.619 1.00 33.53 H new ATOM 0 HG2 PRO A 6 14.183 6.008 -4.673 1.00 45.44 H new ATOM 0 HG3 PRO A 6 12.542 6.201 -5.256 1.00 45.44 H new ATOM 0 HD2 PRO A 6 13.070 5.110 -2.819 1.00 34.14 H new ATOM 0 HD3 PRO A 6 11.679 4.613 -3.762 1.00 34.14 H new ATOM 92 N ALA A 7 16.156 2.928 -6.355 1.00 73.00 N ATOM 93 CA ALA A 7 17.610 2.852 -6.417 1.00 10.33 C ATOM 94 C ALA A 7 18.133 1.671 -5.606 1.00 42.42 C ATOM 95 O ALA A 7 17.451 1.137 -4.732 1.00 31.41 O ATOM 96 CB ALA A 7 18.228 4.151 -5.920 1.00 14.12 C ATOM 0 H ALA A 7 15.688 2.798 -7.252 1.00 73.00 H new ATOM 0 HA ALA A 7 17.897 2.700 -7.457 1.00 10.33 H new ATOM 0 HB1 ALA A 7 19.314 4.080 -5.972 1.00 14.12 H new ATOM 0 HB2 ALA A 7 17.888 4.978 -6.544 1.00 14.12 H new ATOM 0 HB3 ALA A 7 17.925 4.327 -4.888 1.00 14.12 H new ATOM 102 N PRO A 8 19.373 1.253 -5.902 1.00 32.35 N ATOM 103 CA PRO A 8 20.015 0.130 -5.211 1.00 54.12 C ATOM 104 C PRO A 8 20.366 0.463 -3.765 1.00 41.32 C ATOM 105 O PRO A 8 20.327 1.619 -3.342 1.00 34.31 O ATOM 106 CB PRO A 8 21.286 -0.109 -6.029 1.00 62.01 C ATOM 107 CG PRO A 8 21.579 1.205 -6.667 1.00 71.02 C ATOM 108 CD PRO A 8 20.243 1.843 -6.932 1.00 4.42 C ATOM 0 HA PRO A 8 19.361 -0.740 -5.151 1.00 54.12 H new ATOM 0 HB2 PRO A 8 22.110 -0.433 -5.394 1.00 62.01 H new ATOM 0 HB3 PRO A 8 21.135 -0.887 -6.777 1.00 62.01 H new ATOM 0 HG2 PRO A 8 22.187 1.830 -6.013 1.00 71.02 H new ATOM 0 HG3 PRO A 8 22.139 1.073 -7.593 1.00 71.02 H new ATOM 0 HD2 PRO A 8 20.291 2.928 -6.844 1.00 4.42 H new ATOM 0 HD3 PRO A 8 19.884 1.621 -7.937 1.00 4.42 H new ATOM 116 N PRO A 9 20.719 -0.571 -2.988 1.00 31.23 N ATOM 117 CA PRO A 9 21.085 -0.412 -1.577 1.00 63.52 C ATOM 118 C PRO A 9 22.421 0.301 -1.402 1.00 43.31 C ATOM 119 O PRO A 9 23.142 0.533 -2.372 1.00 44.30 O ATOM 120 CB PRO A 9 21.179 -1.854 -1.071 1.00 13.14 C ATOM 121 CG PRO A 9 21.484 -2.663 -2.284 1.00 11.21 C ATOM 122 CD PRO A 9 20.788 -1.975 -3.426 1.00 33.42 C ATOM 0 HA PRO A 9 20.363 0.199 -1.035 1.00 63.52 H new ATOM 0 HB2 PRO A 9 21.961 -1.959 -0.318 1.00 13.14 H new ATOM 0 HB3 PRO A 9 20.245 -2.172 -0.607 1.00 13.14 H new ATOM 0 HG2 PRO A 9 22.559 -2.717 -2.457 1.00 11.21 H new ATOM 0 HG3 PRO A 9 21.128 -3.687 -2.170 1.00 11.21 H new ATOM 0 HD2 PRO A 9 21.345 -2.078 -4.357 1.00 33.42 H new ATOM 0 HD3 PRO A 9 19.796 -2.391 -3.601 1.00 33.42 H new ATOM 130 N GLN A 10 22.744 0.646 -0.160 1.00 4.21 N ATOM 131 CA GLN A 10 23.994 1.334 0.141 1.00 65.12 C ATOM 132 C GLN A 10 24.801 0.567 1.183 1.00 31.53 C ATOM 133 O GLN A 10 24.255 0.102 2.184 1.00 65.12 O ATOM 134 CB GLN A 10 23.714 2.753 0.639 1.00 35.41 C ATOM 135 CG GLN A 10 23.835 3.813 -0.444 1.00 20.15 C ATOM 136 CD GLN A 10 24.281 5.155 0.102 1.00 43.23 C ATOM 137 OE1 GLN A 10 25.472 5.469 0.113 1.00 30.22 O ATOM 138 NE2 GLN A 10 23.326 5.957 0.557 1.00 33.34 N ATOM 0 H GLN A 10 22.158 0.461 0.654 1.00 4.21 H new ATOM 0 HA GLN A 10 24.579 1.388 -0.777 1.00 65.12 H new ATOM 0 HB2 GLN A 10 22.710 2.789 1.061 1.00 35.41 H new ATOM 0 HB3 GLN A 10 24.407 2.989 1.446 1.00 35.41 H new ATOM 0 HG2 GLN A 10 24.546 3.477 -1.198 1.00 20.15 H new ATOM 0 HG3 GLN A 10 22.873 3.929 -0.943 1.00 20.15 H new ATOM 0 HE21 GLN A 10 22.352 5.657 0.529 1.00 33.34 H new ATOM 0 HE22 GLN A 10 23.567 6.873 0.935 1.00 33.34 H new ATOM 147 N GLN A 11 26.101 0.438 0.941 1.00 24.21 N ATOM 148 CA GLN A 11 26.982 -0.275 1.859 1.00 1.42 C ATOM 149 C GLN A 11 28.375 0.347 1.870 1.00 14.24 C ATOM 150 O GLN A 11 29.343 -0.229 1.374 1.00 75.40 O ATOM 151 CB GLN A 11 27.073 -1.751 1.470 1.00 71.12 C ATOM 152 CG GLN A 11 27.645 -2.635 2.566 1.00 61.30 C ATOM 153 CD GLN A 11 27.439 -4.112 2.292 1.00 44.14 C ATOM 154 OE1 GLN A 11 28.390 -4.840 2.002 1.00 55.43 O ATOM 155 NE2 GLN A 11 26.194 -4.563 2.382 1.00 72.21 N ATOM 0 H GLN A 11 26.568 0.818 0.117 1.00 24.21 H new ATOM 0 HA GLN A 11 26.561 -0.196 2.861 1.00 1.42 H new ATOM 0 HB2 GLN A 11 26.078 -2.111 1.207 1.00 71.12 H new ATOM 0 HB3 GLN A 11 27.693 -1.846 0.578 1.00 71.12 H new ATOM 0 HG2 GLN A 11 28.711 -2.434 2.670 1.00 61.30 H new ATOM 0 HG3 GLN A 11 27.178 -2.377 3.516 1.00 61.30 H new ATOM 0 HE21 GLN A 11 25.437 -3.925 2.625 1.00 72.21 H new ATOM 0 HE22 GLN A 11 25.995 -5.548 2.208 1.00 72.21 H new ATOM 164 N PRO A 12 28.480 1.552 2.450 1.00 45.44 N ATOM 165 CA PRO A 12 29.751 2.279 2.539 1.00 34.44 C ATOM 166 C PRO A 12 30.728 1.619 3.506 1.00 2.55 C ATOM 167 O PRO A 12 30.432 0.575 4.088 1.00 1.41 O ATOM 168 CB PRO A 12 29.335 3.658 3.057 1.00 73.11 C ATOM 169 CG PRO A 12 28.059 3.419 3.789 1.00 42.25 C ATOM 170 CD PRO A 12 27.368 2.299 3.062 1.00 64.42 C ATOM 0 HA PRO A 12 30.273 2.308 1.582 1.00 34.44 H new ATOM 0 HB2 PRO A 12 30.095 4.080 3.714 1.00 73.11 H new ATOM 0 HB3 PRO A 12 29.195 4.363 2.238 1.00 73.11 H new ATOM 0 HG2 PRO A 12 28.250 3.151 4.828 1.00 42.25 H new ATOM 0 HG3 PRO A 12 27.441 4.317 3.800 1.00 42.25 H new ATOM 0 HD2 PRO A 12 26.791 1.674 3.743 1.00 64.42 H new ATOM 0 HD3 PRO A 12 26.675 2.676 2.310 1.00 64.42 H new ATOM 178 N TYR A 13 31.893 2.235 3.674 1.00 1.31 N ATOM 179 CA TYR A 13 32.915 1.707 4.570 1.00 61.24 C ATOM 180 C TYR A 13 33.386 0.331 4.107 1.00 2.33 C ATOM 181 O TYR A 13 34.585 0.061 4.052 1.00 53.30 O ATOM 182 CB TYR A 13 32.376 1.620 5.998 1.00 33.23 C ATOM 183 CG TYR A 13 33.457 1.477 7.046 1.00 55.10 C ATOM 184 CD1 TYR A 13 33.929 2.584 7.740 1.00 42.43 C ATOM 185 CD2 TYR A 13 34.006 0.236 7.341 1.00 33.45 C ATOM 186 CE1 TYR A 13 34.917 2.459 8.697 1.00 1.14 C ATOM 187 CE2 TYR A 13 34.993 0.101 8.298 1.00 33.35 C ATOM 188 CZ TYR A 13 35.445 1.215 8.973 1.00 2.25 C ATOM 189 OH TYR A 13 36.429 1.085 9.926 1.00 3.15 O ATOM 0 H TYR A 13 32.153 3.101 3.201 1.00 1.31 H new ATOM 0 HA TYR A 13 33.766 2.388 4.551 1.00 61.24 H new ATOM 0 HB2 TYR A 13 31.791 2.514 6.212 1.00 33.23 H new ATOM 0 HB3 TYR A 13 31.697 0.770 6.070 1.00 33.23 H new ATOM 0 HD1 TYR A 13 33.516 3.559 7.528 1.00 42.43 H new ATOM 0 HD2 TYR A 13 33.655 -0.639 6.813 1.00 33.45 H new ATOM 0 HE1 TYR A 13 35.274 3.330 9.226 1.00 1.14 H new ATOM 0 HE2 TYR A 13 35.408 -0.872 8.516 1.00 33.35 H new ATOM 0 HH TYR A 13 36.691 0.144 9.999 1.00 3.15 H new TER 199 TYR A 13