USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 7 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.03 (180deg=-1.03) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 74:sc= -0.541 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.569 0.657 0.007 1.00 40.31 N ATOM 2 CA GLY A 1 2.038 0.276 -1.337 1.00 53.53 C ATOM 3 C GLY A 1 2.853 -0.999 -1.528 1.00 70.11 C ATOM 4 O GLY A 1 3.160 -1.282 -2.668 1.00 62.43 O ATOM 0 H2 GLY A 1 1.034 1.547 -0.051 1.00 40.31 H new ATOM 0 HA2 GLY A 1 1.159 0.198 -1.977 1.00 53.53 H new ATOM 0 HA3 GLY A 1 2.637 1.103 -1.718 1.00 53.53 H new ATOM 8 N GLY A 2 3.262 -1.806 -0.505 1.00 13.30 N ATOM 9 CA GLY A 2 4.124 -2.978 -0.697 1.00 31.15 C ATOM 10 C GLY A 2 3.873 -4.070 0.346 1.00 13.15 C ATOM 11 O GLY A 2 3.036 -3.849 1.198 1.00 1.34 O ATOM 0 H GLY A 2 2.996 -1.650 0.467 1.00 13.30 H new ATOM 0 HA2 GLY A 2 3.958 -3.387 -1.693 1.00 31.15 H new ATOM 0 HA3 GLY A 2 5.168 -2.668 -0.650 1.00 31.15 H new ATOM 15 N PRO A 3 4.520 -5.264 0.375 1.00 74.42 N ATOM 16 CA PRO A 3 4.192 -6.261 1.374 1.00 54.22 C ATOM 17 C PRO A 3 4.827 -6.073 2.746 1.00 63.41 C ATOM 18 O PRO A 3 5.371 -7.005 3.307 1.00 0.35 O ATOM 19 CB PRO A 3 4.757 -7.508 0.646 1.00 43.03 C ATOM 20 CG PRO A 3 6.007 -6.946 -0.061 1.00 20.04 C ATOM 21 CD PRO A 3 5.452 -5.643 -0.661 1.00 25.44 C ATOM 0 HA PRO A 3 3.136 -6.269 1.645 1.00 54.22 H new ATOM 0 HB2 PRO A 3 5.010 -8.305 1.345 1.00 43.03 H new ATOM 0 HB3 PRO A 3 4.041 -7.922 -0.064 1.00 43.03 H new ATOM 0 HG2 PRO A 3 6.826 -6.762 0.635 1.00 20.04 H new ATOM 0 HG3 PRO A 3 6.386 -7.623 -0.827 1.00 20.04 H new ATOM 0 HD2 PRO A 3 6.228 -4.893 -0.818 1.00 25.44 H new ATOM 0 HD3 PRO A 3 4.964 -5.802 -1.622 1.00 25.44 H new ATOM 29 N LEU A 4 4.733 -4.859 3.331 1.00 14.21 N ATOM 30 CA LEU A 4 5.385 -4.550 4.623 1.00 10.34 C ATOM 31 C LEU A 4 4.576 -3.419 5.272 1.00 12.30 C ATOM 32 O LEU A 4 3.417 -3.305 4.921 1.00 51.32 O ATOM 33 CB LEU A 4 6.892 -4.261 4.376 1.00 11.01 C ATOM 34 CG LEU A 4 7.885 -5.433 4.075 1.00 51.43 C ATOM 35 CD1 LEU A 4 9.269 -4.847 3.650 1.00 1.43 C ATOM 36 CD2 LEU A 4 8.016 -6.351 5.323 1.00 25.34 C ATOM 0 H LEU A 4 4.213 -4.078 2.930 1.00 14.21 H new ATOM 0 HA LEU A 4 5.383 -5.379 5.330 1.00 10.34 H new ATOM 0 HB2 LEU A 4 6.954 -3.564 3.540 1.00 11.01 H new ATOM 0 HB3 LEU A 4 7.268 -3.738 5.255 1.00 11.01 H new ATOM 0 HG LEU A 4 7.503 -6.039 3.254 1.00 51.43 H new ATOM 0 HD11 LEU A 4 9.961 -5.663 3.440 1.00 1.43 H new ATOM 0 HD12 LEU A 4 9.146 -4.236 2.755 1.00 1.43 H new ATOM 0 HD13 LEU A 4 9.667 -4.232 4.457 1.00 1.43 H new ATOM 0 HD21 LEU A 4 8.709 -7.164 5.106 1.00 25.34 H new ATOM 0 HD22 LEU A 4 8.392 -5.769 6.165 1.00 25.34 H new ATOM 0 HD23 LEU A 4 7.039 -6.764 5.575 1.00 25.34 H new ATOM 48 N ALA A 5 5.123 -2.597 6.205 1.00 71.53 N ATOM 49 CA ALA A 5 4.424 -1.545 6.932 1.00 22.55 C ATOM 50 C ALA A 5 5.102 -0.195 6.730 1.00 2.43 C ATOM 51 O ALA A 5 5.999 0.180 7.484 1.00 23.33 O ATOM 52 CB ALA A 5 4.353 -1.886 8.414 1.00 62.13 C ATOM 0 H ALA A 5 6.105 -2.665 6.471 1.00 71.53 H new ATOM 0 HA ALA A 5 3.410 -1.476 6.537 1.00 22.55 H new ATOM 0 HB1 ALA A 5 3.828 -1.092 8.945 1.00 62.13 H new ATOM 0 HB2 ALA A 5 3.817 -2.826 8.546 1.00 62.13 H new ATOM 0 HB3 ALA A 5 5.362 -1.984 8.813 1.00 62.13 H new ATOM 58 N GLY A 6 4.495 0.697 5.888 1.00 5.41 N ATOM 59 CA GLY A 6 5.010 2.031 5.571 1.00 74.51 C ATOM 60 C GLY A 6 4.000 3.094 5.119 1.00 30.51 C ATOM 61 O GLY A 6 4.174 4.262 5.422 1.00 54.44 O ATOM 0 H GLY A 6 3.618 0.487 5.411 1.00 5.41 H new ATOM 0 HA2 GLY A 6 5.525 2.411 6.454 1.00 74.51 H new ATOM 0 HA3 GLY A 6 5.759 1.924 4.786 1.00 74.51 H new ATOM 65 N GLU A 7 2.943 2.733 4.353 1.00 41.22 N ATOM 66 CA GLU A 7 1.877 3.646 3.957 1.00 61.44 C ATOM 67 C GLU A 7 0.617 3.112 4.604 1.00 35.12 C ATOM 68 O GLU A 7 0.647 2.087 5.260 1.00 5.40 O ATOM 69 CB GLU A 7 1.661 3.622 2.412 1.00 74.01 C ATOM 70 CG GLU A 7 1.756 2.189 1.803 1.00 31.55 C ATOM 71 CD GLU A 7 1.412 1.971 0.312 1.00 32.44 C ATOM 72 OE1 GLU A 7 1.201 2.833 -0.494 1.00 3.42 O ATOM 0 H GLU A 7 2.818 1.786 3.996 1.00 41.22 H new ATOM 0 HA GLU A 7 2.123 4.665 4.256 1.00 61.44 H new ATOM 0 HB2 GLU A 7 0.683 4.044 2.181 1.00 74.01 H new ATOM 0 HB3 GLU A 7 2.405 4.262 1.937 1.00 74.01 H new ATOM 0 HG2 GLU A 7 2.775 1.835 1.958 1.00 31.55 H new ATOM 0 HG3 GLU A 7 1.102 1.542 2.387 1.00 31.55 H new ATOM 79 N GLU A 8 -0.510 3.832 4.423 1.00 34.32 N ATOM 80 CA GLU A 8 -1.780 3.395 4.984 1.00 24.12 C ATOM 81 C GLU A 8 -2.149 2.005 4.503 1.00 33.23 C ATOM 82 O GLU A 8 -2.768 1.283 5.265 1.00 40.24 O ATOM 83 CB GLU A 8 -2.896 4.439 4.673 1.00 31.54 C ATOM 84 CG GLU A 8 -3.960 4.562 5.796 1.00 31.34 C ATOM 85 CD GLU A 8 -3.390 5.371 6.940 1.00 13.21 C ATOM 86 OE1 GLU A 8 -3.542 6.626 6.916 1.00 42.44 O ATOM 87 OE2 GLU A 8 -2.778 4.768 7.865 1.00 2.53 O ATOM 0 H GLU A 8 -0.555 4.705 3.898 1.00 34.32 H new ATOM 0 HA GLU A 8 -1.676 3.331 6.067 1.00 24.12 H new ATOM 0 HB2 GLU A 8 -2.436 5.414 4.511 1.00 31.54 H new ATOM 0 HB3 GLU A 8 -3.392 4.163 3.743 1.00 31.54 H new ATOM 0 HG2 GLU A 8 -4.859 5.041 5.409 1.00 31.34 H new ATOM 0 HG3 GLU A 8 -4.252 3.572 6.146 1.00 31.34 H new ATOM 94 N MET A 9 -1.793 1.626 3.253 1.00 40.31 N ATOM 95 CA MET A 9 -2.227 0.348 2.688 1.00 22.53 C ATOM 96 C MET A 9 -1.078 -0.639 2.539 1.00 13.24 C ATOM 97 O MET A 9 -0.795 -1.079 1.437 1.00 31.02 O ATOM 98 CB MET A 9 -2.913 0.595 1.310 1.00 12.43 C ATOM 99 CG MET A 9 -4.176 1.496 1.386 1.00 65.12 C ATOM 100 SD MET A 9 -5.688 0.589 0.897 1.00 72.30 S ATOM 101 CE MET A 9 -5.474 0.464 -0.912 1.00 34.13 C ATOM 0 H MET A 9 -1.212 2.188 2.630 1.00 40.31 H new ATOM 0 HA MET A 9 -2.939 -0.099 3.382 1.00 22.53 H new ATOM 0 HB2 MET A 9 -2.192 1.054 0.634 1.00 12.43 H new ATOM 0 HB3 MET A 9 -3.190 -0.366 0.876 1.00 12.43 H new ATOM 0 HG2 MET A 9 -4.292 1.875 2.402 1.00 65.12 H new ATOM 0 HG3 MET A 9 -4.045 2.361 0.736 1.00 65.12 H new ATOM 0 HE1 MET A 9 -6.323 -0.066 -1.343 1.00 34.13 H new ATOM 0 HE2 MET A 9 -5.415 1.464 -1.341 1.00 34.13 H new ATOM 0 HE3 MET A 9 -4.556 -0.080 -1.133 1.00 34.13 H new ATOM 111 N GLY A 10 -0.405 -1.026 3.650 1.00 73.11 N ATOM 112 CA GLY A 10 0.623 -2.066 3.560 1.00 61.34 C ATOM 113 C GLY A 10 1.789 -1.540 2.734 1.00 42.24 C ATOM 114 O GLY A 10 1.681 -1.481 1.534 1.00 52.43 O ATOM 0 H GLY A 10 -0.555 -0.643 4.584 1.00 73.11 H new ATOM 0 HA2 GLY A 10 0.964 -2.346 4.557 1.00 61.34 H new ATOM 0 HA3 GLY A 10 0.211 -2.964 3.100 1.00 61.34 H new ATOM 118 N GLY A 11 2.919 -1.131 3.347 1.00 73.42 N ATOM 119 CA GLY A 11 3.987 -0.442 2.628 1.00 15.12 C ATOM 120 C GLY A 11 5.133 -1.341 2.284 1.00 23.34 C ATOM 121 O GLY A 11 4.988 -2.508 2.556 1.00 30.00 O ATOM 0 H GLY A 11 3.106 -1.271 4.340 1.00 73.42 H new ATOM 0 HA2 GLY A 11 3.582 -0.011 1.712 1.00 15.12 H new ATOM 0 HA3 GLY A 11 4.351 0.386 3.236 1.00 15.12 H new ATOM 125 N ILE A 12 6.260 -0.823 1.717 1.00 44.42 N ATOM 126 CA ILE A 12 7.420 -1.684 1.473 1.00 60.33 C ATOM 127 C ILE A 12 8.447 -1.570 2.586 1.00 53.13 C ATOM 128 O ILE A 12 9.583 -1.876 2.320 1.00 12.42 O ATOM 129 CB ILE A 12 8.054 -1.494 0.057 1.00 51.21 C ATOM 130 CG1 ILE A 12 8.775 -2.783 -0.447 1.00 52.41 C ATOM 131 CG2 ILE A 12 8.975 -0.235 -0.027 1.00 64.44 C ATOM 132 CD1 ILE A 12 9.198 -2.771 -1.937 1.00 44.01 C ATOM 0 H ILE A 12 6.375 0.150 1.435 1.00 44.42 H new ATOM 0 HA ILE A 12 7.042 -2.706 1.482 1.00 60.33 H new ATOM 0 HB ILE A 12 7.223 -1.312 -0.624 1.00 51.21 H new ATOM 0 HG12 ILE A 12 9.664 -2.944 0.164 1.00 52.41 H new ATOM 0 HG13 ILE A 12 8.116 -3.635 -0.281 1.00 52.41 H new ATOM 0 HG21 ILE A 12 9.388 -0.153 -1.032 1.00 64.44 H new ATOM 0 HG22 ILE A 12 8.392 0.658 0.200 1.00 64.44 H new ATOM 0 HG23 ILE A 12 9.788 -0.330 0.693 1.00 64.44 H new ATOM 0 HD11 ILE A 12 9.689 -3.712 -2.183 1.00 44.01 H new ATOM 0 HD12 ILE A 12 8.316 -2.647 -2.565 1.00 44.01 H new ATOM 0 HD13 ILE A 12 9.887 -1.945 -2.113 1.00 44.01 H new ATOM 144 N THR A 13 8.070 -1.133 3.822 1.00 55.53 N ATOM 145 CA THR A 13 9.050 -0.903 4.875 1.00 24.30 C ATOM 146 C THR A 13 8.709 -1.702 6.128 1.00 70.14 C ATOM 147 O THR A 13 7.601 -1.605 6.656 1.00 32.32 O ATOM 148 CB THR A 13 9.143 0.590 5.242 1.00 74.05 C ATOM 149 OG1 THR A 13 7.832 1.164 5.294 1.00 75.55 O ATOM 150 CG2 THR A 13 9.992 1.344 4.229 1.00 12.25 C ATOM 0 H THR A 13 7.105 -0.941 4.091 1.00 55.53 H new ATOM 0 HA THR A 13 10.013 -1.234 4.487 1.00 24.30 H new ATOM 0 HB THR A 13 9.615 0.672 6.221 1.00 74.05 H new ATOM 0 HG1 THR A 13 7.371 0.854 6.101 1.00 75.55 H new ATOM 0 HG21 THR A 13 10.043 2.396 4.509 1.00 12.25 H new ATOM 0 HG22 THR A 13 10.997 0.923 4.212 1.00 12.25 H new ATOM 0 HG23 THR A 13 9.544 1.253 3.239 1.00 12.25 H new ATOM 158 N THR A 14 9.668 -2.492 6.600 1.00 62.20 N ATOM 159 CA THR A 14 9.469 -3.309 7.791 1.00 51.53 C ATOM 160 C THR A 14 9.690 -2.493 9.060 1.00 71.14 C ATOM 161 O THR A 14 8.849 -2.486 9.959 1.00 2.53 O ATOM 162 CB THR A 14 10.415 -4.524 7.804 1.00 42.23 C ATOM 163 OG1 THR A 14 10.110 -5.370 8.918 1.00 65.22 O ATOM 164 CG2 THR A 14 11.868 -4.078 7.881 1.00 14.14 C ATOM 0 H THR A 14 10.591 -2.584 6.175 1.00 62.20 H new ATOM 0 HA THR A 14 8.438 -3.662 7.764 1.00 51.53 H new ATOM 0 HB THR A 14 10.271 -5.079 6.877 1.00 42.23 H new ATOM 0 HG1 THR A 14 10.715 -6.141 8.918 1.00 65.22 H new ATOM 0 HG21 THR A 14 12.517 -4.953 7.889 1.00 14.14 H new ATOM 0 HG22 THR A 14 12.105 -3.458 7.016 1.00 14.14 H new ATOM 0 HG23 THR A 14 12.024 -3.502 8.793 1.00 14.14 H new