USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 56 hydrogens (5 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 4 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.32) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.344 3.888 -2.817 1.00 21.00 C HETATM 2 O ACE A 1 4.033 2.719 -3.041 1.00 64.31 O HETATM 3 CH3 ACE A 1 5.702 4.417 -3.128 1.00 11.00 C HETATM 0 H1 ACE A 1 5.618 5.237 -3.841 1.00 11.00 H new HETATM 0 H2 ACE A 1 6.170 4.778 -2.212 1.00 11.00 H new HETATM 0 H3 ACE A 1 6.312 3.623 -3.558 1.00 11.00 H new ATOM 7 N GLU A 2 3.505 4.771 -2.284 1.00 44.20 N ATOM 8 CA GLU A 2 2.140 4.406 -1.923 1.00 45.35 C ATOM 9 C GLU A 2 1.130 5.180 -2.765 1.00 10.50 C ATOM 10 O GLU A 2 1.451 6.220 -3.340 1.00 43.43 O ATOM 11 CB GLU A 2 1.893 4.673 -0.437 1.00 64.31 C ATOM 12 CG GLU A 2 2.591 3.685 0.483 1.00 61.45 C ATOM 13 CD GLU A 2 1.934 3.592 1.846 1.00 51.41 C ATOM 14 OE1 GLU A 2 1.047 4.423 2.134 1.00 41.53 O ATOM 15 OE2 GLU A 2 2.306 2.690 2.625 1.00 40.31 O ATOM 0 H GLU A 2 3.746 5.743 -2.093 1.00 44.20 H new ATOM 0 HA GLU A 2 2.011 3.342 -2.119 1.00 45.35 H new ATOM 0 HB2 GLU A 2 2.230 5.681 -0.197 1.00 64.31 H new ATOM 0 HB3 GLU A 2 0.821 4.641 -0.244 1.00 64.31 H new ATOM 0 HG2 GLU A 2 2.593 2.700 0.017 1.00 61.45 H new ATOM 0 HG3 GLU A 2 3.633 3.982 0.606 1.00 61.45 H new ATOM 22 N VAL A 3 -0.093 4.665 -2.833 1.00 15.15 N ATOM 23 CA VAL A 3 -1.152 5.307 -3.603 1.00 10.13 C ATOM 24 C VAL A 3 -1.408 6.726 -3.108 1.00 14.12 C ATOM 25 O VAL A 3 -0.832 7.160 -2.112 1.00 10.44 O ATOM 26 CB VAL A 3 -2.465 4.505 -3.530 1.00 23.31 C ATOM 27 CG1 VAL A 3 -2.281 3.123 -4.140 1.00 1.41 C ATOM 28 CG2 VAL A 3 -2.946 4.401 -2.091 1.00 12.24 C ATOM 0 H VAL A 3 -0.375 3.804 -2.364 1.00 15.15 H new ATOM 0 HA VAL A 3 -0.814 5.342 -4.639 1.00 10.13 H new ATOM 0 HB VAL A 3 -3.225 5.032 -4.106 1.00 23.31 H new ATOM 0 HG11 VAL A 3 -3.219 2.571 -4.080 1.00 1.41 H new ATOM 0 HG12 VAL A 3 -1.985 3.223 -5.184 1.00 1.41 H new ATOM 0 HG13 VAL A 3 -1.507 2.584 -3.594 1.00 1.41 H new ATOM 0 HG21 VAL A 3 -3.875 3.831 -2.058 1.00 12.24 H new ATOM 0 HG22 VAL A 3 -2.189 3.897 -1.490 1.00 12.24 H new ATOM 0 HG23 VAL A 3 -3.119 5.400 -1.692 1.00 12.24 H new ATOM 38 N ASN A 4 -2.278 7.444 -3.811 1.00 52.01 N ATOM 39 CA ASN A 4 -2.612 8.815 -3.443 1.00 44.32 C ATOM 40 C ASN A 4 -3.717 9.366 -4.339 1.00 70.54 C ATOM 41 O ASN A 4 -3.970 8.863 -5.434 1.00 52.15 O ATOM 42 CB ASN A 4 -1.372 9.707 -3.538 1.00 63.31 C ATOM 43 CG ASN A 4 -0.438 9.281 -4.655 1.00 11.51 C ATOM 44 OD1 ASN A 4 0.663 8.790 -4.405 1.00 52.24 O ATOM 45 ND2 ASN A 4 -0.875 9.469 -5.895 1.00 1.32 N ATOM 0 H ASN A 4 -2.764 7.099 -4.639 1.00 52.01 H new ATOM 0 HA ASN A 4 -2.971 8.811 -2.414 1.00 44.32 H new ATOM 0 HB2 ASN A 4 -1.682 10.739 -3.701 1.00 63.31 H new ATOM 0 HB3 ASN A 4 -0.835 9.681 -2.590 1.00 63.31 H new ATOM 0 HD21 ASN A 4 -0.291 9.203 -6.688 1.00 1.32 H new ATOM 0 HD22 ASN A 4 -1.795 9.880 -6.055 1.00 1.32 H new ATOM 52 N PRO A 5 -4.392 10.423 -3.865 1.00 44.41 N ATOM 53 CA PRO A 5 -5.480 11.066 -4.608 1.00 30.13 C ATOM 54 C PRO A 5 -4.980 11.813 -5.839 1.00 5.30 C ATOM 55 O PRO A 5 -3.781 12.035 -6.016 1.00 34.01 O ATOM 56 CB PRO A 5 -6.073 12.046 -3.592 1.00 23.53 C ATOM 57 CG PRO A 5 -4.955 12.337 -2.650 1.00 74.03 C ATOM 58 CD PRO A 5 -4.143 11.074 -2.568 1.00 14.04 C ATOM 0 HA PRO A 5 -6.198 10.339 -4.989 1.00 30.13 H new ATOM 0 HB2 PRO A 5 -6.427 12.955 -4.079 1.00 23.53 H new ATOM 0 HB3 PRO A 5 -6.926 11.610 -3.072 1.00 23.53 H new ATOM 0 HG2 PRO A 5 -4.348 13.168 -3.009 1.00 74.03 H new ATOM 0 HG3 PRO A 5 -5.335 12.621 -1.669 1.00 74.03 H new ATOM 0 HD2 PRO A 5 -3.084 11.286 -2.422 1.00 14.04 H new ATOM 0 HD3 PRO A 5 -4.460 10.446 -1.736 1.00 14.04 H new ATOM 66 N PRO A 6 -5.917 12.213 -6.712 1.00 23.55 N ATOM 67 CA PRO A 6 -5.594 12.942 -7.941 1.00 40.32 C ATOM 68 C PRO A 6 -5.109 14.361 -7.663 1.00 31.00 C ATOM 69 O PRO A 6 -5.884 15.316 -7.725 1.00 24.12 O ATOM 70 CB PRO A 6 -6.925 12.971 -8.697 1.00 30.44 C ATOM 71 CG PRO A 6 -7.965 12.849 -7.637 1.00 22.13 C ATOM 72 CD PRO A 6 -7.364 11.983 -6.565 1.00 22.45 C ATOM 0 HA PRO A 6 -4.784 12.468 -8.495 1.00 40.32 H new ATOM 0 HB2 PRO A 6 -7.040 13.897 -9.260 1.00 30.44 H new ATOM 0 HB3 PRO A 6 -6.992 12.152 -9.413 1.00 30.44 H new ATOM 0 HG2 PRO A 6 -8.236 13.828 -7.242 1.00 22.13 H new ATOM 0 HG3 PRO A 6 -8.876 12.402 -8.034 1.00 22.13 H new ATOM 0 HD2 PRO A 6 -7.717 12.267 -5.574 1.00 22.45 H new ATOM 0 HD3 PRO A 6 -7.620 10.933 -6.706 1.00 22.45 H new ATOM 80 N VAL A 7 -3.822 14.492 -7.357 1.00 12.32 N ATOM 81 CA VAL A 7 -3.234 15.795 -7.071 1.00 5.14 C ATOM 82 C VAL A 7 -1.860 15.932 -7.718 1.00 21.43 C ATOM 83 O VAL A 7 -0.826 15.910 -7.049 1.00 73.21 O ATOM 84 CB VAL A 7 -3.100 16.030 -5.554 1.00 71.12 C ATOM 85 CG1 VAL A 7 -2.650 17.455 -5.272 1.00 3.11 C ATOM 86 CG2 VAL A 7 -4.415 15.728 -4.851 1.00 50.52 C ATOM 0 H VAL A 7 -3.167 13.712 -7.301 1.00 12.32 H new ATOM 0 HA VAL A 7 -3.906 16.544 -7.490 1.00 5.14 H new ATOM 0 HB VAL A 7 -2.341 15.352 -5.164 1.00 71.12 H new ATOM 0 HG11 VAL A 7 -2.561 17.602 -4.196 1.00 3.11 H new ATOM 0 HG12 VAL A 7 -1.683 17.631 -5.744 1.00 3.11 H new ATOM 0 HG13 VAL A 7 -3.383 18.154 -5.674 1.00 3.11 H new ATOM 0 HG21 VAL A 7 -4.303 15.899 -3.780 1.00 50.52 H new ATOM 0 HG22 VAL A 7 -5.195 16.380 -5.243 1.00 50.52 H new ATOM 0 HG23 VAL A 7 -4.690 14.688 -5.025 1.00 50.52 H new ATOM 96 N PRO A 8 -1.846 16.076 -9.051 1.00 42.41 N ATOM 97 CA PRO A 8 -0.605 16.221 -9.819 1.00 32.44 C ATOM 98 C PRO A 8 0.079 17.560 -9.568 1.00 24.23 C ATOM 99 O PRO A 8 -0.384 18.578 -10.080 1.00 64.42 O ATOM 100 CB PRO A 8 -1.074 16.124 -11.272 1.00 72.14 C ATOM 101 CG PRO A 8 -2.498 16.561 -11.241 1.00 32.41 C ATOM 102 CD PRO A 8 -3.040 16.111 -9.912 1.00 41.21 C ATOM 0 HA PRO A 8 0.135 15.469 -9.544 1.00 32.44 H new ATOM 0 HB2 PRO A 8 -0.478 16.763 -11.924 1.00 72.14 H new ATOM 0 HB3 PRO A 8 -0.980 15.106 -11.651 1.00 72.14 H new ATOM 0 HG2 PRO A 8 -2.577 17.643 -11.349 1.00 32.41 H new ATOM 0 HG3 PRO A 8 -3.060 16.117 -12.062 1.00 32.41 H new ATOM 0 HD2 PRO A 8 -3.791 16.802 -9.530 1.00 41.21 H new ATOM 0 HD3 PRO A 8 -3.514 15.132 -9.982 1.00 41.21 H new HETATM 110 N NH2 A 9 1.155 17.532 -8.794 1.00 72.31 N TER 113 NH2 A 9