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+ 143:sc= -0.0568 (180deg=-0.833) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -2.04! C(o=-2!,f=-1.9!) USER MOD Single : A 5 GLN : amide:sc= -0.0993 X(o=-0.099,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.297 X(o=-0.3,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.135 K(o=-0.14,f=-2.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.800 0.980 0.337 1.00 74.11 N ATOM 2 CA LEU A 1 4.119 1.548 0.083 1.00 41.01 C ATOM 3 C LEU A 1 5.200 0.476 0.172 1.00 61.40 C ATOM 4 O LEU A 1 4.908 -0.698 0.397 1.00 55.01 O ATOM 5 CB LEU A 1 4.414 2.670 1.080 1.00 32.55 C ATOM 6 CG LEU A 1 4.157 2.344 2.552 1.00 32.51 C ATOM 7 CD1 LEU A 1 5.450 2.420 3.350 1.00 55.55 C ATOM 8 CD2 LEU A 1 3.113 3.286 3.133 1.00 51.22 C ATOM 0 H1 LEU A 1 2.226 1.662 0.872 1.00 74.11 H new ATOM 0 H2 LEU A 1 2.333 0.769 -0.568 1.00 74.11 H new ATOM 0 H3 LEU A 1 2.900 0.104 0.888 1.00 74.11 H new ATOM 0 HA LEU A 1 4.122 1.958 -0.927 1.00 41.01 H new ATOM 0 HB2 LEU A 1 5.459 2.961 0.970 1.00 32.55 H new ATOM 0 HB3 LEU A 1 3.811 3.537 0.810 1.00 32.55 H new ATOM 0 HG LEU A 1 3.774 1.326 2.617 1.00 32.51 H new ATOM 0 HD11 LEU A 1 5.247 2.185 4.395 1.00 55.55 H new ATOM 0 HD12 LEU A 1 6.167 1.704 2.950 1.00 55.55 H new ATOM 0 HD13 LEU A 1 5.863 3.426 3.278 1.00 55.55 H new ATOM 0 HD21 LEU A 1 2.943 3.039 4.181 1.00 51.22 H new ATOM 0 HD22 LEU A 1 3.467 4.314 3.055 1.00 51.22 H new ATOM 0 HD23 LEU A 1 2.180 3.181 2.580 1.00 51.22 H new ATOM 20 N GLY A 2 6.452 0.888 -0.004 1.00 51.02 N ATOM 21 CA GLY A 2 7.558 -0.049 0.062 1.00 31.11 C ATOM 22 C GLY A 2 7.935 -0.598 -1.300 1.00 4.34 C ATOM 23 O GLY A 2 8.117 -1.804 -1.460 1.00 61.25 O ATOM 0 H GLY A 2 6.720 1.854 -0.191 1.00 51.02 H new ATOM 0 HA2 GLY A 2 8.423 0.446 0.503 1.00 31.11 H new ATOM 0 HA3 GLY A 2 7.292 -0.875 0.722 1.00 31.11 H new ATOM 27 N GLN A 3 8.052 0.290 -2.282 1.00 31.00 N ATOM 28 CA GLN A 3 8.408 -0.113 -3.637 1.00 72.42 C ATOM 29 C GLN A 3 9.875 0.185 -3.927 1.00 1.35 C ATOM 30 O GLN A 3 10.246 0.474 -5.064 1.00 22.41 O ATOM 31 CB GLN A 3 7.519 0.603 -4.655 1.00 72.02 C ATOM 32 CG GLN A 3 6.033 0.357 -4.446 1.00 24.25 C ATOM 33 CD GLN A 3 5.171 1.114 -5.436 1.00 72.20 C ATOM 34 OE1 GLN A 3 4.437 2.030 -5.064 1.00 40.14 O ATOM 35 NE2 GLN A 3 5.255 0.734 -6.706 1.00 13.13 N ATOM 0 H GLN A 3 7.906 1.293 -2.165 1.00 31.00 H new ATOM 0 HA GLN A 3 8.252 -1.188 -3.721 1.00 72.42 H new ATOM 0 HB2 GLN A 3 7.712 1.675 -4.603 1.00 72.02 H new ATOM 0 HB3 GLN A 3 7.795 0.278 -5.658 1.00 72.02 H new ATOM 0 HG2 GLN A 3 5.829 -0.710 -4.535 1.00 24.25 H new ATOM 0 HG3 GLN A 3 5.759 0.651 -3.433 1.00 24.25 H new ATOM 0 HE21 GLN A 3 5.877 -0.030 -6.970 1.00 13.13 H new ATOM 0 HE22 GLN A 3 4.698 1.207 -7.418 1.00 13.13 H new ATOM 44 N GLN A 4 10.704 0.115 -2.890 1.00 32.31 N ATOM 45 CA GLN A 4 12.131 0.379 -3.034 1.00 34.03 C ATOM 46 C GLN A 4 12.752 -0.540 -4.081 1.00 15.22 C ATOM 47 O GLN A 4 12.122 -1.496 -4.531 1.00 70.35 O ATOM 48 CB GLN A 4 12.842 0.197 -1.692 1.00 2.00 C ATOM 49 CG GLN A 4 13.895 1.258 -1.413 1.00 31.31 C ATOM 50 CD GLN A 4 15.298 0.788 -1.743 1.00 1.31 C ATOM 51 OE1 GLN A 4 15.850 -0.080 -1.066 1.00 41.40 O ATOM 52 NE2 GLN A 4 15.884 1.361 -2.788 1.00 53.01 N ATOM 0 H GLN A 4 10.412 -0.122 -1.942 1.00 32.31 H new ATOM 0 HA GLN A 4 12.253 1.410 -3.365 1.00 34.03 H new ATOM 0 HB2 GLN A 4 12.101 0.213 -0.893 1.00 2.00 H new ATOM 0 HB3 GLN A 4 13.313 -0.786 -1.670 1.00 2.00 H new ATOM 0 HG2 GLN A 4 13.669 2.151 -1.995 1.00 31.31 H new ATOM 0 HG3 GLN A 4 13.849 1.543 -0.362 1.00 31.31 H new ATOM 0 HE21 GLN A 4 15.390 2.076 -3.321 1.00 53.01 H new ATOM 0 HE22 GLN A 4 16.828 1.086 -3.057 1.00 53.01 H new ATOM 61 N GLN A 5 13.989 -0.242 -4.463 1.00 41.10 N ATOM 62 CA GLN A 5 14.694 -1.041 -5.458 1.00 60.22 C ATOM 63 C GLN A 5 15.763 -1.909 -4.802 1.00 1.52 C ATOM 64 O GLN A 5 16.201 -1.654 -3.680 1.00 0.13 O ATOM 65 CB GLN A 5 15.332 -0.135 -6.512 1.00 41.23 C ATOM 66 CG GLN A 5 14.413 0.178 -7.682 1.00 43.22 C ATOM 67 CD GLN A 5 13.521 1.375 -7.419 1.00 51.24 C ATOM 68 OE1 GLN A 5 13.906 2.518 -7.668 1.00 63.10 O ATOM 69 NE2 GLN A 5 12.320 1.119 -6.914 1.00 70.10 N ATOM 0 H GLN A 5 14.524 0.547 -4.099 1.00 41.10 H new ATOM 0 HA GLN A 5 13.968 -1.695 -5.942 1.00 60.22 H new ATOM 0 HB2 GLN A 5 15.636 0.799 -6.040 1.00 41.23 H new ATOM 0 HB3 GLN A 5 16.237 -0.611 -6.889 1.00 41.23 H new ATOM 0 HG2 GLN A 5 15.014 0.366 -8.571 1.00 43.22 H new ATOM 0 HG3 GLN A 5 13.793 -0.693 -7.895 1.00 43.22 H new ATOM 0 HE21 GLN A 5 12.042 0.156 -6.723 1.00 70.10 H new ATOM 0 HE22 GLN A 5 11.676 1.885 -6.717 1.00 70.10 H new ATOM 78 N PRO A 6 16.194 -2.959 -5.516 1.00 42.10 N ATOM 79 CA PRO A 6 17.218 -3.885 -5.023 1.00 35.35 C ATOM 80 C PRO A 6 18.598 -3.241 -4.953 1.00 72.04 C ATOM 81 O PRO A 6 18.892 -2.300 -5.690 1.00 74.33 O ATOM 82 CB PRO A 6 17.205 -5.012 -6.058 1.00 73.42 C ATOM 83 CG PRO A 6 16.693 -4.376 -7.304 1.00 44.03 C ATOM 84 CD PRO A 6 15.716 -3.323 -6.861 1.00 3.45 C ATOM 0 HA PRO A 6 17.010 -4.219 -4.007 1.00 35.35 H new ATOM 0 HB2 PRO A 6 18.203 -5.425 -6.206 1.00 73.42 H new ATOM 0 HB3 PRO A 6 16.563 -5.834 -5.740 1.00 73.42 H new ATOM 0 HG2 PRO A 6 17.507 -3.935 -7.880 1.00 44.03 H new ATOM 0 HG3 PRO A 6 16.209 -5.111 -7.947 1.00 44.03 H new ATOM 0 HD2 PRO A 6 15.717 -2.465 -7.534 1.00 3.45 H new ATOM 0 HD3 PRO A 6 14.696 -3.707 -6.835 1.00 3.45 H new ATOM 92 N ALA A 7 19.441 -3.754 -4.064 1.00 24.13 N ATOM 93 CA ALA A 7 20.792 -3.230 -3.901 1.00 33.03 C ATOM 94 C ALA A 7 20.773 -1.719 -3.698 1.00 43.33 C ATOM 95 O ALA A 7 21.210 -0.948 -4.554 1.00 32.34 O ATOM 96 CB ALA A 7 21.648 -3.593 -5.105 1.00 53.21 C ATOM 0 H ALA A 7 19.213 -4.532 -3.445 1.00 24.13 H new ATOM 0 HA ALA A 7 21.227 -3.684 -3.011 1.00 33.03 H new ATOM 0 HB1 ALA A 7 22.654 -3.195 -4.970 1.00 53.21 H new ATOM 0 HB2 ALA A 7 21.697 -4.677 -5.203 1.00 53.21 H new ATOM 0 HB3 ALA A 7 21.208 -3.167 -6.006 1.00 53.21 H new ATOM 102 N PRO A 8 20.256 -1.282 -2.540 1.00 73.24 N ATOM 103 CA PRO A 8 20.168 0.141 -2.199 1.00 71.30 C ATOM 104 C PRO A 8 21.536 0.759 -1.933 1.00 64.43 C ATOM 105 O PRO A 8 22.541 0.062 -1.789 1.00 44.14 O ATOM 106 CB PRO A 8 19.321 0.148 -0.924 1.00 22.01 C ATOM 107 CG PRO A 8 19.533 -1.198 -0.321 1.00 53.10 C ATOM 108 CD PRO A 8 19.717 -2.144 -1.475 1.00 71.20 C ATOM 0 HA PRO A 8 19.744 0.730 -3.012 1.00 71.30 H new ATOM 0 HB2 PRO A 8 19.635 0.940 -0.244 1.00 22.01 H new ATOM 0 HB3 PRO A 8 18.268 0.320 -1.149 1.00 22.01 H new ATOM 0 HG2 PRO A 8 20.408 -1.201 0.329 1.00 53.10 H new ATOM 0 HG3 PRO A 8 18.680 -1.490 0.291 1.00 53.10 H new ATOM 0 HD2 PRO A 8 20.404 -2.953 -1.226 1.00 71.20 H new ATOM 0 HD3 PRO A 8 18.775 -2.606 -1.770 1.00 71.20 H new ATOM 116 N PRO A 9 21.579 2.098 -1.866 1.00 21.51 N ATOM 117 CA PRO A 9 22.819 2.838 -1.616 1.00 0.41 C ATOM 118 C PRO A 9 23.328 2.653 -0.191 1.00 21.44 C ATOM 119 O PRO A 9 22.953 3.399 0.713 1.00 22.35 O ATOM 120 CB PRO A 9 22.416 4.296 -1.854 1.00 35.31 C ATOM 121 CG PRO A 9 20.949 4.330 -1.594 1.00 1.13 C ATOM 122 CD PRO A 9 20.420 2.991 -2.028 1.00 10.21 C ATOM 0 HA PRO A 9 23.633 2.496 -2.255 1.00 0.41 H new ATOM 0 HB2 PRO A 9 22.952 4.969 -1.185 1.00 35.31 H new ATOM 0 HB3 PRO A 9 22.645 4.609 -2.873 1.00 35.31 H new ATOM 0 HG2 PRO A 9 20.744 4.507 -0.538 1.00 1.13 H new ATOM 0 HG3 PRO A 9 20.473 5.137 -2.151 1.00 1.13 H new ATOM 0 HD2 PRO A 9 19.578 2.673 -1.413 1.00 10.21 H new ATOM 0 HD3 PRO A 9 20.070 3.012 -3.060 1.00 10.21 H new ATOM 130 N GLN A 10 24.184 1.654 0.002 1.00 53.02 N ATOM 131 CA GLN A 10 24.743 1.371 1.318 1.00 5.22 C ATOM 132 C GLN A 10 25.851 2.361 1.663 1.00 44.13 C ATOM 133 O GLN A 10 26.383 3.041 0.785 1.00 21.15 O ATOM 134 CB GLN A 10 25.286 -0.058 1.369 1.00 44.05 C ATOM 135 CG GLN A 10 24.665 -0.906 2.466 1.00 22.53 C ATOM 136 CD GLN A 10 25.266 -2.297 2.540 1.00 54.43 C ATOM 137 OE1 GLN A 10 25.600 -2.785 3.620 1.00 43.55 O ATOM 138 NE2 GLN A 10 25.405 -2.943 1.388 1.00 20.02 N ATOM 0 H GLN A 10 24.505 1.028 -0.736 1.00 53.02 H new ATOM 0 HA GLN A 10 23.945 1.475 2.053 1.00 5.22 H new ATOM 0 HB2 GLN A 10 25.111 -0.539 0.407 1.00 44.05 H new ATOM 0 HB3 GLN A 10 26.365 -0.023 1.516 1.00 44.05 H new ATOM 0 HG2 GLN A 10 24.797 -0.406 3.425 1.00 22.53 H new ATOM 0 HG3 GLN A 10 23.592 -0.987 2.294 1.00 22.53 H new ATOM 0 HE21 GLN A 10 25.114 -2.500 0.516 1.00 20.02 H new ATOM 0 HE22 GLN A 10 25.802 -3.882 1.375 1.00 20.02 H new ATOM 147 N GLN A 11 26.193 2.436 2.945 1.00 42.31 N ATOM 148 CA GLN A 11 27.237 3.344 3.405 1.00 44.45 C ATOM 149 C GLN A 11 28.615 2.855 2.970 1.00 72.31 C ATOM 150 O GLN A 11 28.809 1.685 2.640 1.00 71.50 O ATOM 151 CB GLN A 11 27.189 3.482 4.927 1.00 20.12 C ATOM 152 CG GLN A 11 26.511 4.757 5.402 1.00 74.13 C ATOM 153 CD GLN A 11 25.045 4.551 5.729 1.00 32.12 C ATOM 154 OE1 GLN A 11 24.472 3.501 5.434 1.00 5.33 O ATOM 155 NE2 GLN A 11 24.428 5.554 6.343 1.00 44.33 N ATOM 0 H GLN A 11 25.763 1.879 3.683 1.00 42.31 H new ATOM 0 HA GLN A 11 27.059 4.320 2.953 1.00 44.45 H new ATOM 0 HB2 GLN A 11 26.663 2.624 5.345 1.00 20.12 H new ATOM 0 HB3 GLN A 11 28.206 3.454 5.318 1.00 20.12 H new ATOM 0 HG2 GLN A 11 27.027 5.131 6.286 1.00 74.13 H new ATOM 0 HG3 GLN A 11 26.603 5.522 4.631 1.00 74.13 H new ATOM 0 HE21 GLN A 11 24.941 6.406 6.569 1.00 44.33 H new ATOM 0 HE22 GLN A 11 23.441 5.472 6.589 1.00 44.33 H new ATOM 164 N PRO A 12 29.595 3.770 2.968 1.00 24.23 N ATOM 165 CA PRO A 12 30.972 3.454 2.576 1.00 2.13 C ATOM 166 C PRO A 12 31.674 2.561 3.593 1.00 21.34 C ATOM 167 O PRO A 12 31.402 2.635 4.792 1.00 52.12 O ATOM 168 CB PRO A 12 31.647 4.827 2.515 1.00 60.34 C ATOM 169 CG PRO A 12 30.851 5.682 3.439 1.00 24.13 C ATOM 170 CD PRO A 12 29.436 5.183 3.350 1.00 53.23 C ATOM 0 HA PRO A 12 31.012 2.901 1.637 1.00 2.13 H new ATOM 0 HB2 PRO A 12 32.690 4.770 2.828 1.00 60.34 H new ATOM 0 HB3 PRO A 12 31.640 5.227 1.501 1.00 60.34 H new ATOM 0 HG2 PRO A 12 31.227 5.609 4.459 1.00 24.13 H new ATOM 0 HG3 PRO A 12 30.913 6.731 3.151 1.00 24.13 H new ATOM 0 HD2 PRO A 12 28.913 5.286 4.301 1.00 53.23 H new ATOM 0 HD3 PRO A 12 28.861 5.737 2.609 1.00 53.23 H new ATOM 178 N TYR A 13 32.578 1.717 3.108 1.00 3.32 N ATOM 179 CA TYR A 13 33.318 0.808 3.975 1.00 20.13 C ATOM 180 C TYR A 13 32.368 -0.102 4.748 1.00 12.31 C ATOM 181 O TYR A 13 32.325 -1.309 4.519 1.00 63.23 O ATOM 182 CB TYR A 13 34.192 1.598 4.951 1.00 31.10 C ATOM 183 CG TYR A 13 35.298 0.777 5.575 1.00 72.24 C ATOM 184 CD1 TYR A 13 35.073 0.036 6.729 1.00 44.13 C ATOM 185 CD2 TYR A 13 36.567 0.742 5.011 1.00 41.42 C ATOM 186 CE1 TYR A 13 36.081 -0.715 7.302 1.00 31.15 C ATOM 187 CE2 TYR A 13 37.580 -0.007 5.577 1.00 61.12 C ATOM 188 CZ TYR A 13 37.332 -0.734 6.723 1.00 42.14 C ATOM 189 OH TYR A 13 38.339 -1.481 7.290 1.00 1.43 O ATOM 0 H TYR A 13 32.816 1.644 2.119 1.00 3.32 H new ATOM 0 HA TYR A 13 33.957 0.187 3.347 1.00 20.13 H new ATOM 0 HB2 TYR A 13 34.632 2.446 4.427 1.00 31.10 H new ATOM 0 HB3 TYR A 13 33.562 2.005 5.742 1.00 31.10 H new ATOM 0 HD1 TYR A 13 34.094 0.047 7.185 1.00 44.13 H new ATOM 0 HD2 TYR A 13 36.765 1.310 4.114 1.00 41.42 H new ATOM 0 HE1 TYR A 13 35.890 -1.285 8.199 1.00 31.15 H new ATOM 0 HE2 TYR A 13 38.561 -0.023 5.125 1.00 61.12 H new ATOM 0 HH TYR A 13 39.156 -1.386 6.758 1.00 1.43 H new TER 199 TYR A 13