USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 139:sc= 0.109 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.409 -7.632 4.848 1.00 0.00 N ATOM 2 CA GLY A 1 -11.161 -7.204 3.653 1.00 0.00 C ATOM 3 C GLY A 1 -10.215 -6.593 2.628 1.00 0.00 C ATOM 4 O GLY A 1 -9.131 -6.154 3.008 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.949 -7.390 5.703 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.258 -8.660 4.813 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.489 -7.147 4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.680 -8.057 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.923 -6.477 3.935 1.00 0.00 H new ATOM 10 N LEU A 2 -10.627 -6.555 1.351 1.00 0.00 N ATOM 11 CA LEU A 2 -9.782 -6.190 0.204 1.00 0.00 C ATOM 12 C LEU A 2 -9.103 -4.820 0.323 1.00 0.00 C ATOM 13 O LEU A 2 -8.051 -4.612 -0.272 1.00 0.00 O ATOM 14 CB LEU A 2 -10.599 -6.291 -1.100 1.00 0.00 C ATOM 15 CG LEU A 2 -11.657 -5.176 -1.288 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.135 -4.017 -2.151 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.921 -5.742 -1.946 1.00 0.00 C ATOM 0 H LEU A 2 -11.584 -6.784 1.081 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.962 -6.908 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.912 -6.268 -1.946 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.102 -7.258 -1.124 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.884 -4.793 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.913 -3.261 -2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.260 -3.575 -1.675 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.861 -4.392 -3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.654 -4.945 -2.071 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.668 -6.159 -2.921 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.340 -6.525 -1.315 1.00 0.00 H new ATOM 29 N PHE A 3 -9.651 -3.915 1.140 1.00 0.00 N ATOM 30 CA PHE A 3 -9.095 -2.599 1.430 1.00 0.00 C ATOM 31 C PHE A 3 -7.653 -2.726 1.908 1.00 0.00 C ATOM 32 O PHE A 3 -6.754 -2.034 1.441 1.00 0.00 O ATOM 33 CB PHE A 3 -9.938 -2.023 2.569 1.00 0.00 C ATOM 34 CG PHE A 3 -9.805 -0.525 2.755 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.575 0.355 1.970 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.902 -0.006 3.703 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.443 1.745 2.133 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.774 1.385 3.867 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.542 2.261 3.080 1.00 0.00 C ATOM 0 H PHE A 3 -10.526 -4.090 1.633 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.109 -1.968 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.986 -2.262 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.657 -2.518 3.498 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.268 -0.039 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.307 -0.677 4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -11.035 2.417 1.530 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.085 1.781 4.598 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.440 3.329 3.203 1.00 0.00 H new ATOM 49 N GLY A 4 -7.461 -3.686 2.809 1.00 0.00 N ATOM 50 CA GLY A 4 -6.178 -4.039 3.402 1.00 0.00 C ATOM 51 C GLY A 4 -5.159 -4.605 2.406 1.00 0.00 C ATOM 52 O GLY A 4 -3.993 -4.726 2.771 1.00 0.00 O ATOM 0 H GLY A 4 -8.227 -4.261 3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.753 -3.154 3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.345 -4.773 4.190 1.00 0.00 H new ATOM 56 N ALA A 5 -5.564 -4.947 1.174 1.00 0.00 N ATOM 57 CA ALA A 5 -4.640 -5.328 0.106 1.00 0.00 C ATOM 58 C ALA A 5 -4.219 -4.128 -0.754 1.00 0.00 C ATOM 59 O ALA A 5 -3.240 -4.235 -1.489 1.00 0.00 O ATOM 60 CB ALA A 5 -5.288 -6.401 -0.775 1.00 0.00 C ATOM 0 H ALA A 5 -6.545 -4.966 0.894 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.738 -5.723 0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.598 -6.684 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.522 -7.276 -0.169 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.205 -6.007 -1.213 1.00 0.00 H new ATOM 66 N ILE A 6 -4.952 -3.008 -0.686 1.00 0.00 N ATOM 67 CA ILE A 6 -4.666 -1.772 -1.401 1.00 0.00 C ATOM 68 C ILE A 6 -4.360 -0.639 -0.421 1.00 0.00 C ATOM 69 O ILE A 6 -3.254 -0.612 0.107 1.00 0.00 O ATOM 70 CB ILE A 6 -5.715 -1.447 -2.483 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.118 -1.856 -2.043 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.326 -2.176 -3.767 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.249 -1.219 -2.856 1.00 0.00 C ATOM 0 H ILE A 6 -5.790 -2.943 -0.108 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.754 -1.911 -1.981 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.733 -0.370 -2.651 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.205 -2.940 -2.111 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.248 -1.591 -0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.058 -1.958 -4.545 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.341 -1.841 -4.091 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.302 -3.250 -3.583 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.210 -1.565 -2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.193 -0.134 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.150 -1.504 -3.903 1.00 0.00 H new ATOM 85 N ALA A 7 -5.312 0.282 -0.218 1.00 0.00 N ATOM 86 CA ALA A 7 -5.275 1.563 0.486 1.00 0.00 C ATOM 87 C ALA A 7 -3.905 2.256 0.516 1.00 0.00 C ATOM 88 O ALA A 7 -3.678 3.156 -0.295 1.00 0.00 O ATOM 89 CB ALA A 7 -5.903 1.401 1.875 1.00 0.00 C ATOM 0 H ALA A 7 -6.246 0.120 -0.595 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.876 2.260 -0.098 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.876 2.356 2.400 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.937 1.074 1.771 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.343 0.658 2.443 1.00 0.00 H new ATOM 95 N GLY A 8 -2.978 1.805 1.372 1.00 0.00 N ATOM 96 CA GLY A 8 -1.566 2.180 1.358 1.00 0.00 C ATOM 97 C GLY A 8 -0.957 2.168 -0.049 1.00 0.00 C ATOM 98 O GLY A 8 -0.120 3.015 -0.362 1.00 0.00 O ATOM 0 H GLY A 8 -3.203 1.146 2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.456 3.176 1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.007 1.495 1.996 1.00 0.00 H new ATOM 102 N PHE A 9 -1.420 1.266 -0.925 1.00 0.00 N ATOM 103 CA PHE A 9 -1.010 1.189 -2.323 1.00 0.00 C ATOM 104 C PHE A 9 -1.313 2.450 -3.136 1.00 0.00 C ATOM 105 O PHE A 9 -0.683 2.694 -4.162 1.00 0.00 O ATOM 106 CB PHE A 9 -1.673 -0.018 -2.987 1.00 0.00 C ATOM 107 CG PHE A 9 -0.919 -0.457 -4.223 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.330 -1.092 -4.081 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.409 -0.146 -5.504 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.082 -1.425 -5.220 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.656 -0.480 -6.642 1.00 0.00 C ATOM 112 CZ PHE A 9 0.588 -1.123 -6.502 1.00 0.00 C ATOM 0 H PHE A 9 -2.106 0.556 -0.670 1.00 0.00 H new ATOM 0 HA PHE A 9 0.075 1.085 -2.314 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.721 -0.844 -2.277 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.699 0.232 -3.256 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.710 -1.323 -3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.363 0.349 -5.613 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.039 -1.913 -5.111 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.032 -0.243 -7.626 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.163 -1.384 -7.378 1.00 0.00 H new ATOM 122 N ILE A 10 -2.280 3.248 -2.689 1.00 0.00 N ATOM 123 CA ILE A 10 -2.731 4.465 -3.340 1.00 0.00 C ATOM 124 C ILE A 10 -2.292 5.667 -2.505 1.00 0.00 C ATOM 125 O ILE A 10 -1.909 6.691 -3.065 1.00 0.00 O ATOM 126 CB ILE A 10 -4.261 4.379 -3.541 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.653 3.184 -4.444 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.806 5.658 -4.184 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.175 2.004 -3.627 1.00 0.00 C ATOM 0 H ILE A 10 -2.789 3.052 -1.827 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.284 4.587 -4.326 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.694 4.244 -2.550 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.417 3.500 -5.155 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.787 2.869 -5.026 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.885 5.569 -4.313 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.587 6.510 -3.541 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.335 5.806 -5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.439 1.186 -4.297 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.402 1.671 -2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.057 2.312 -3.065 1.00 0.00 H new