USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 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+ -116:sc= 0.163 (180deg=-0.616) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0142 X(o=-0.014,f=0.016) USER MOD Single : A 9 SER OG : rot 180:sc= -0.922 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.843 2.643 5.953 1.00 0.00 N ATOM 2 CA ASP A 1 -3.938 2.663 5.000 1.00 0.00 C ATOM 3 C ASP A 1 -3.581 1.782 3.800 1.00 0.00 C ATOM 4 O ASP A 1 -2.534 1.137 3.790 1.00 0.00 O ATOM 5 CB ASP A 1 -4.195 4.080 4.484 1.00 0.00 C ATOM 6 CG ASP A 1 -2.971 4.789 3.904 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.216 5.373 4.712 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.816 4.731 2.665 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.164 2.207 6.841 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.053 2.091 5.562 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.527 3.616 6.139 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.831 2.296 5.506 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -4.968 4.036 3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.591 4.682 5.302 1.00 0.00 H new ATOM 12 N LYS A 2 -4.472 1.784 2.819 1.00 0.00 N ATOM 13 CA LYS A 2 -4.263 0.992 1.618 1.00 0.00 C ATOM 14 C LYS A 2 -4.261 1.916 0.398 1.00 0.00 C ATOM 15 O LYS A 2 -5.182 2.710 0.217 1.00 0.00 O ATOM 16 CB LYS A 2 -5.293 -0.136 1.534 1.00 0.00 C ATOM 17 CG LYS A 2 -5.251 -0.816 0.165 1.00 0.00 C ATOM 18 CD LYS A 2 -4.754 -2.258 0.284 1.00 0.00 C ATOM 19 CE LYS A 2 -5.522 -3.014 1.370 1.00 0.00 C ATOM 20 NZ LYS A 2 -5.907 -4.361 0.891 1.00 0.00 N ATOM 0 H LYS A 2 -5.339 2.321 2.831 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.290 0.502 1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.097 -0.871 2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.291 0.264 1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.246 -0.806 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.597 -0.256 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.873 -2.768 -0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.689 -2.262 0.517 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.906 -3.102 2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.413 -2.453 1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.427 -4.860 1.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.513 -4.271 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.052 -4.900 0.645 1.00 0.00 H new ATOM 30 N ASN A 3 -3.217 1.781 -0.405 1.00 0.00 N ATOM 31 CA ASN A 3 -3.084 2.593 -1.602 1.00 0.00 C ATOM 32 C ASN A 3 -2.452 1.754 -2.715 1.00 0.00 C ATOM 33 O ASN A 3 -3.057 1.559 -3.769 1.00 0.00 O ATOM 34 CB ASN A 3 -2.180 3.801 -1.350 1.00 0.00 C ATOM 35 CG ASN A 3 -2.953 5.110 -1.518 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.876 5.415 -0.779 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.529 5.865 -2.528 1.00 0.00 N ATOM 0 H ASN A 3 -2.455 1.121 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.078 2.939 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.766 3.746 -0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.338 3.780 -2.042 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.982 6.758 -2.722 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.751 5.551 -3.108 1.00 0.00 H new ATOM 43 N GLY A 4 -1.245 1.281 -2.443 1.00 0.00 N ATOM 44 CA GLY A 4 -0.526 0.467 -3.409 1.00 0.00 C ATOM 45 C GLY A 4 0.962 0.824 -3.425 1.00 0.00 C ATOM 46 O GLY A 4 1.808 -0.035 -3.669 1.00 0.00 O ATOM 0 H GLY A 4 -0.747 1.445 -1.568 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.648 -0.588 -3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.950 0.615 -4.402 1.00 0.00 H new ATOM 50 N ASP A 5 1.236 2.093 -3.163 1.00 0.00 N ATOM 51 CA ASP A 5 2.607 2.574 -3.145 1.00 0.00 C ATOM 52 C ASP A 5 2.835 3.406 -1.881 1.00 0.00 C ATOM 53 O ASP A 5 3.854 3.255 -1.210 1.00 0.00 O ATOM 54 CB ASP A 5 2.895 3.467 -4.355 1.00 0.00 C ATOM 55 CG ASP A 5 2.160 4.808 -4.357 1.00 0.00 C ATOM 56 OD1 ASP A 5 0.970 4.805 -4.741 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.805 5.809 -3.974 1.00 0.00 O ATOM 0 H ASP A 5 0.532 2.803 -2.961 1.00 0.00 H new ATOM 0 HA ASP A 5 3.267 1.707 -3.170 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.967 3.657 -4.400 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.629 2.923 -5.261 1.00 0.00 H new ATOM 61 N GLY A 6 1.869 4.265 -1.594 1.00 0.00 N ATOM 62 CA GLY A 6 1.951 5.121 -0.422 1.00 0.00 C ATOM 63 C GLY A 6 2.446 4.336 0.795 1.00 0.00 C ATOM 64 O GLY A 6 3.588 4.500 1.221 1.00 0.00 O ATOM 0 H GLY A 6 1.025 4.387 -2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.626 5.954 -0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.971 5.549 -0.210 1.00 0.00 H new ATOM 68 N GLU A 7 1.562 3.501 1.320 1.00 0.00 N ATOM 69 CA GLU A 7 1.894 2.691 2.479 1.00 0.00 C ATOM 70 C GLU A 7 2.806 1.531 2.073 1.00 0.00 C ATOM 71 O GLU A 7 2.332 0.499 1.603 1.00 0.00 O ATOM 72 CB GLU A 7 0.630 2.178 3.171 1.00 0.00 C ATOM 73 CG GLU A 7 -0.529 3.162 2.996 1.00 0.00 C ATOM 74 CD GLU A 7 -0.051 4.606 3.164 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.330 4.949 4.304 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.078 5.334 2.148 1.00 0.00 O ATOM 0 H GLU A 7 0.616 3.368 0.964 1.00 0.00 H new ATOM 0 HA GLU A 7 2.430 3.317 3.193 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.353 1.208 2.758 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.828 2.028 4.232 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.973 3.035 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.308 2.946 3.727 1.00 0.00 H new ATOM 81 N VAL A 8 4.099 1.741 2.270 1.00 0.00 N ATOM 82 CA VAL A 8 5.082 0.726 1.930 1.00 0.00 C ATOM 83 C VAL A 8 4.561 -0.112 0.761 1.00 0.00 C ATOM 84 O VAL A 8 4.724 -1.331 0.744 1.00 0.00 O ATOM 85 CB VAL A 8 5.416 -0.113 3.165 1.00 0.00 C ATOM 86 CG1 VAL A 8 4.200 -0.921 3.624 1.00 0.00 C ATOM 87 CG2 VAL A 8 6.614 -1.028 2.899 1.00 0.00 C ATOM 0 H VAL A 8 4.489 2.599 2.661 1.00 0.00 H new ATOM 0 HA VAL A 8 6.014 1.190 1.607 1.00 0.00 H new ATOM 0 HB VAL A 8 5.688 0.569 3.970 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.464 -1.509 4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.385 -0.242 3.873 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.884 -1.589 2.823 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.830 -1.613 3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.382 -1.700 2.073 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.484 -0.423 2.642 1.00 0.00 H new ATOM 97 N SER A 9 3.941 0.575 -0.188 1.00 0.00 N ATOM 98 CA SER A 9 3.394 -0.090 -1.358 1.00 0.00 C ATOM 99 C SER A 9 2.856 -1.470 -0.972 1.00 0.00 C ATOM 100 O SER A 9 2.468 -1.689 0.175 1.00 0.00 O ATOM 101 CB SER A 9 4.447 -0.221 -2.460 1.00 0.00 C ATOM 102 OG SER A 9 5.234 0.960 -2.589 1.00 0.00 O ATOM 0 H SER A 9 3.806 1.586 -0.170 1.00 0.00 H new ATOM 0 HA SER A 9 2.576 0.517 -1.745 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.097 -1.068 -2.241 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.954 -0.434 -3.409 1.00 0.00 H new ATOM 0 HG SER A 9 5.895 0.836 -3.301 1.00 0.00 H new ATOM 107 N PHE A 10 2.849 -2.362 -1.950 1.00 0.00 N ATOM 108 CA PHE A 10 2.366 -3.714 -1.727 1.00 0.00 C ATOM 109 C PHE A 10 0.929 -3.702 -1.200 1.00 0.00 C ATOM 110 O PHE A 10 0.593 -4.453 -0.286 1.00 0.00 O ATOM 111 CB PHE A 10 3.277 -4.347 -0.675 1.00 0.00 C ATOM 112 CG PHE A 10 4.026 -5.589 -1.166 1.00 0.00 C ATOM 113 CD1 PHE A 10 5.230 -5.456 -1.782 1.00 0.00 C ATOM 114 CD2 PHE A 10 3.486 -6.824 -0.985 1.00 0.00 C ATOM 115 CE1 PHE A 10 5.925 -6.608 -2.238 1.00 0.00 C ATOM 116 CE2 PHE A 10 4.181 -7.975 -1.440 1.00 0.00 C ATOM 117 CZ PHE A 10 5.386 -7.844 -2.058 1.00 0.00 C ATOM 0 H PHE A 10 3.170 -2.175 -2.900 1.00 0.00 H new ATOM 0 HA PHE A 10 2.377 -4.272 -2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.003 -3.605 -0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.678 -4.617 0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.658 -4.475 -1.925 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.529 -6.929 -0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.882 -6.502 -2.728 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.753 -8.956 -1.295 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.914 -8.720 -2.405 1.00 0.00 H new ATOM 126 N GLU A 11 0.120 -2.841 -1.799 1.00 0.00 N ATOM 127 CA GLU A 11 -1.273 -2.721 -1.401 1.00 0.00 C ATOM 128 C GLU A 11 -1.407 -2.875 0.115 1.00 0.00 C ATOM 129 O GLU A 11 -2.107 -3.767 0.592 1.00 0.00 O ATOM 130 CB GLU A 11 -2.143 -3.743 -2.136 1.00 0.00 C ATOM 131 CG GLU A 11 -3.156 -3.047 -3.046 1.00 0.00 C ATOM 132 CD GLU A 11 -2.489 -1.937 -3.862 1.00 0.00 C ATOM 133 OE1 GLU A 11 -1.409 -2.218 -4.426 1.00 0.00 O ATOM 134 OE2 GLU A 11 -3.074 -0.834 -3.903 1.00 0.00 O ATOM 0 H GLU A 11 0.402 -2.220 -2.557 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.626 -1.727 -1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.511 -4.405 -2.728 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.667 -4.367 -1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.607 -3.776 -3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.962 -2.627 -2.444 1.00 0.00 H new ATOM 139 N GLU A 12 -0.724 -1.994 0.830 1.00 0.00 N ATOM 140 CA GLU A 12 -0.759 -2.021 2.282 1.00 0.00 C ATOM 141 C GLU A 12 -1.908 -1.155 2.803 1.00 0.00 C ATOM 142 O GLU A 12 -2.738 -1.622 3.581 1.00 0.00 O ATOM 143 CB GLU A 12 0.579 -1.566 2.871 1.00 0.00 C ATOM 144 CG GLU A 12 1.175 -2.647 3.776 1.00 0.00 C ATOM 145 CD GLU A 12 1.976 -2.022 4.920 1.00 0.00 C ATOM 146 OE1 GLU A 12 1.673 -0.858 5.256 1.00 0.00 O ATOM 147 OE2 GLU A 12 2.872 -2.725 5.434 1.00 0.00 O ATOM 0 H GLU A 12 -0.143 -1.257 0.431 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.931 -3.049 2.602 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.276 -1.336 2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.436 -0.648 3.441 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.376 -3.267 4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.820 -3.302 3.190 1.00 0.00 H new TER 152 GLU A 12