USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 ASP N :NH3+ -123:sc= 0.166 (180deg=-0.653) USER MOD Single : A 2 LYS NZ :NH3+ 153:sc= -0.121 (180deg=-1.01!) USER MOD Single : A 3 ASN : amide:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.759 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.806 2.716 5.967 1.00 0.00 N ATOM 2 CA ASP A 1 -3.890 2.713 5.000 1.00 0.00 C ATOM 3 C ASP A 1 -3.531 1.782 3.840 1.00 0.00 C ATOM 4 O ASP A 1 -2.519 1.085 3.890 1.00 0.00 O ATOM 5 CB ASP A 1 -4.122 4.113 4.428 1.00 0.00 C ATOM 6 CG ASP A 1 -3.097 4.564 3.386 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.993 3.868 2.353 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.440 5.595 3.646 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.171 2.432 6.898 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.069 2.047 5.665 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.401 3.672 6.031 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.794 2.377 5.508 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.114 4.145 3.977 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.122 4.829 5.250 1.00 0.00 H new ATOM 12 N LYS A 2 -4.379 1.802 2.823 1.00 0.00 N ATOM 13 CA LYS A 2 -4.164 0.968 1.652 1.00 0.00 C ATOM 14 C LYS A 2 -4.236 1.836 0.393 1.00 0.00 C ATOM 15 O LYS A 2 -5.211 2.556 0.188 1.00 0.00 O ATOM 16 CB LYS A 2 -5.140 -0.209 1.645 1.00 0.00 C ATOM 17 CG LYS A 2 -5.254 -0.819 0.246 1.00 0.00 C ATOM 18 CD LYS A 2 -5.267 -2.348 0.315 1.00 0.00 C ATOM 19 CE LYS A 2 -6.065 -2.836 1.527 1.00 0.00 C ATOM 20 NZ LYS A 2 -5.152 -3.322 2.585 1.00 0.00 N ATOM 0 H LYS A 2 -5.217 2.383 2.785 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.168 0.525 1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.804 -0.969 2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.121 0.126 1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.165 -0.465 -0.236 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.418 -0.486 -0.369 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.702 -2.753 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.245 -2.722 0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.682 -2.025 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.742 -3.636 1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.609 -3.217 3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.931 -4.325 2.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.273 -2.766 2.567 1.00 0.00 H new ATOM 30 N ASN A 3 -3.192 1.737 -0.415 1.00 0.00 N ATOM 31 CA ASN A 3 -3.125 2.503 -1.649 1.00 0.00 C ATOM 32 C ASN A 3 -2.477 1.648 -2.740 1.00 0.00 C ATOM 33 O ASN A 3 -3.099 1.368 -3.764 1.00 0.00 O ATOM 34 CB ASN A 3 -2.276 3.763 -1.468 1.00 0.00 C ATOM 35 CG ASN A 3 -3.111 5.024 -1.697 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.610 5.282 -2.781 1.00 0.00 O ATOM 37 ND2 ASN A 3 -3.235 5.794 -0.620 1.00 0.00 N ATOM 0 H ASN A 3 -2.385 1.138 -0.240 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.140 2.788 -1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.853 3.780 -0.463 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.439 3.745 -2.166 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.773 6.659 -0.671 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.792 5.520 0.257 1.00 0.00 H new ATOM 43 N GLY A 4 -1.237 1.259 -2.485 1.00 0.00 N ATOM 44 CA GLY A 4 -0.499 0.443 -3.433 1.00 0.00 C ATOM 45 C GLY A 4 0.987 0.808 -3.431 1.00 0.00 C ATOM 46 O GLY A 4 1.841 -0.049 -3.657 1.00 0.00 O ATOM 0 H GLY A 4 -0.725 1.494 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.619 -0.611 -3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.909 0.580 -4.433 1.00 0.00 H new ATOM 50 N ASP A 5 1.251 2.080 -3.173 1.00 0.00 N ATOM 51 CA ASP A 5 2.617 2.570 -3.138 1.00 0.00 C ATOM 52 C ASP A 5 2.827 3.400 -1.870 1.00 0.00 C ATOM 53 O ASP A 5 3.842 3.258 -1.192 1.00 0.00 O ATOM 54 CB ASP A 5 2.913 3.465 -4.343 1.00 0.00 C ATOM 55 CG ASP A 5 2.165 4.800 -4.356 1.00 0.00 C ATOM 56 OD1 ASP A 5 1.036 4.812 -4.892 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.739 5.777 -3.829 1.00 0.00 O ATOM 0 H ASP A 5 0.540 2.787 -2.986 1.00 0.00 H new ATOM 0 HA ASP A 5 3.283 1.708 -3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.984 3.665 -4.373 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.665 2.918 -5.253 1.00 0.00 H new ATOM 61 N GLY A 6 1.848 4.248 -1.589 1.00 0.00 N ATOM 62 CA GLY A 6 1.911 5.101 -0.415 1.00 0.00 C ATOM 63 C GLY A 6 2.412 4.321 0.803 1.00 0.00 C ATOM 64 O GLY A 6 3.555 4.486 1.224 1.00 0.00 O ATOM 0 H GLY A 6 1.007 4.362 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.574 5.944 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.923 5.513 -0.207 1.00 0.00 H new ATOM 68 N GLU A 7 1.529 3.487 1.334 1.00 0.00 N ATOM 69 CA GLU A 7 1.866 2.681 2.495 1.00 0.00 C ATOM 70 C GLU A 7 2.780 1.522 2.090 1.00 0.00 C ATOM 71 O GLU A 7 2.307 0.497 1.602 1.00 0.00 O ATOM 72 CB GLU A 7 0.604 2.168 3.192 1.00 0.00 C ATOM 73 CG GLU A 7 -0.559 3.143 3.006 1.00 0.00 C ATOM 74 CD GLU A 7 -0.094 4.591 3.169 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.239 4.954 4.317 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.079 5.302 2.140 1.00 0.00 O ATOM 0 H GLU A 7 0.581 3.352 0.982 1.00 0.00 H new ATOM 0 HA GLU A 7 2.403 3.309 3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.333 1.192 2.789 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.802 2.031 4.255 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.997 3.007 2.017 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.341 2.925 3.733 1.00 0.00 H new ATOM 81 N VAL A 8 4.070 1.724 2.307 1.00 0.00 N ATOM 82 CA VAL A 8 5.054 0.709 1.970 1.00 0.00 C ATOM 83 C VAL A 8 4.542 -0.119 0.790 1.00 0.00 C ATOM 84 O VAL A 8 4.698 -1.339 0.768 1.00 0.00 O ATOM 85 CB VAL A 8 5.373 -0.140 3.203 1.00 0.00 C ATOM 86 CG1 VAL A 8 5.957 0.721 4.325 1.00 0.00 C ATOM 87 CG2 VAL A 8 4.133 -0.898 3.681 1.00 0.00 C ATOM 0 H VAL A 8 4.458 2.576 2.712 1.00 0.00 H new ATOM 0 HA VAL A 8 5.991 1.172 1.660 1.00 0.00 H new ATOM 0 HB VAL A 8 6.126 -0.875 2.919 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.175 0.094 5.189 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.876 1.194 3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.237 1.489 4.607 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.386 -1.494 4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.349 -0.186 3.940 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.779 -1.555 2.886 1.00 0.00 H new ATOM 97 N SER A 9 3.940 0.577 -0.164 1.00 0.00 N ATOM 98 CA SER A 9 3.405 -0.078 -1.344 1.00 0.00 C ATOM 99 C SER A 9 2.841 -1.451 -0.971 1.00 0.00 C ATOM 100 O SER A 9 2.432 -1.669 0.169 1.00 0.00 O ATOM 101 CB SER A 9 4.474 -0.222 -2.428 1.00 0.00 C ATOM 102 OG SER A 9 5.281 0.949 -2.541 1.00 0.00 O ATOM 0 H SER A 9 3.811 1.589 -0.143 1.00 0.00 H new ATOM 0 HA SER A 9 2.602 0.542 -1.743 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.108 -1.079 -2.200 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.994 -0.426 -3.385 1.00 0.00 H new ATOM 0 HG SER A 9 5.953 0.817 -3.242 1.00 0.00 H new ATOM 107 N PHE A 10 2.838 -2.341 -1.951 1.00 0.00 N ATOM 108 CA PHE A 10 2.332 -3.686 -1.740 1.00 0.00 C ATOM 109 C PHE A 10 0.887 -3.656 -1.237 1.00 0.00 C ATOM 110 O PHE A 10 0.514 -4.436 -0.362 1.00 0.00 O ATOM 111 CB PHE A 10 3.217 -4.335 -0.673 1.00 0.00 C ATOM 112 CG PHE A 10 3.964 -5.579 -1.158 1.00 0.00 C ATOM 113 CD1 PHE A 10 5.151 -5.450 -1.811 1.00 0.00 C ATOM 114 CD2 PHE A 10 3.442 -6.815 -0.936 1.00 0.00 C ATOM 115 CE1 PHE A 10 5.843 -6.605 -2.260 1.00 0.00 C ATOM 116 CE2 PHE A 10 4.134 -7.971 -1.386 1.00 0.00 C ATOM 117 CZ PHE A 10 5.321 -7.840 -2.039 1.00 0.00 C ATOM 0 H PHE A 10 3.178 -2.157 -2.895 1.00 0.00 H new ATOM 0 HA PHE A 10 2.351 -4.241 -2.678 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.943 -3.601 -0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.598 -4.606 0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.566 -4.469 -1.988 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.500 -6.918 -0.417 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.785 -6.502 -2.778 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.719 -8.952 -1.210 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.848 -8.718 -2.382 1.00 0.00 H new ATOM 126 N GLU A 11 0.113 -2.746 -1.811 1.00 0.00 N ATOM 127 CA GLU A 11 -1.282 -2.604 -1.431 1.00 0.00 C ATOM 128 C GLU A 11 -1.443 -2.784 0.079 1.00 0.00 C ATOM 129 O GLU A 11 -2.210 -3.635 0.528 1.00 0.00 O ATOM 130 CB GLU A 11 -2.163 -3.592 -2.199 1.00 0.00 C ATOM 131 CG GLU A 11 -2.394 -3.120 -3.635 1.00 0.00 C ATOM 132 CD GLU A 11 -2.892 -1.673 -3.663 1.00 0.00 C ATOM 133 OE1 GLU A 11 -3.600 -1.298 -2.704 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.554 -0.976 -4.644 1.00 0.00 O ATOM 0 H GLU A 11 0.426 -2.100 -2.536 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.608 -1.598 -1.693 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.692 -4.575 -2.207 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.121 -3.702 -1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.466 -3.200 -4.202 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.122 -3.769 -4.122 1.00 0.00 H new ATOM 139 N GLU A 12 -0.706 -1.971 0.822 1.00 0.00 N ATOM 140 CA GLU A 12 -0.756 -2.031 2.273 1.00 0.00 C ATOM 141 C GLU A 12 -1.917 -1.183 2.799 1.00 0.00 C ATOM 142 O GLU A 12 -2.869 -1.713 3.368 1.00 0.00 O ATOM 143 CB GLU A 12 0.572 -1.585 2.887 1.00 0.00 C ATOM 144 CG GLU A 12 1.152 -2.674 3.791 1.00 0.00 C ATOM 145 CD GLU A 12 1.931 -2.063 4.956 1.00 0.00 C ATOM 146 OE1 GLU A 12 1.624 -0.900 5.296 1.00 0.00 O ATOM 147 OE2 GLU A 12 2.816 -2.772 5.483 1.00 0.00 O ATOM 0 H GLU A 12 -0.071 -1.267 0.446 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.924 -3.066 2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.282 -1.349 2.094 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.422 -0.672 3.463 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.346 -3.299 4.176 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.808 -3.322 3.210 1.00 0.00 H new TER 152 GLU A 12