USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 GLU N :NH3+ -111:sc= 0.0326 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= 1.04 F(o=-0.58,f=1) USER MOD Single : A 10 HIS : no HD1:sc= -3.76! C(o=-3.8!,f=-6.5!) USER MOD Single : A 11 TYR OH : rot 123:sc= 1.24 USER MOD Single : A 12 SER OG : rot -63:sc= 0.56 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.617 3.422 5.013 1.00 0.00 N ATOM 2 CA GLU A 1 -5.295 2.758 5.194 1.00 0.00 C ATOM 3 C GLU A 1 -5.176 1.543 4.278 1.00 0.00 C ATOM 4 O GLU A 1 -6.153 0.934 3.887 1.00 0.00 O ATOM 5 CB GLU A 1 -5.129 2.307 6.657 1.00 0.00 C ATOM 6 CG GLU A 1 -3.808 1.524 6.890 1.00 0.00 C ATOM 7 CD GLU A 1 -3.639 1.172 8.380 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.617 2.104 9.170 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.538 -0.014 8.651 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.482 4.346 4.556 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.226 2.826 4.416 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.067 3.557 5.941 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.514 3.475 4.940 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.150 3.181 7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.974 1.679 6.939 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.810 0.612 6.294 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.961 2.122 6.554 1.00 0.00 H new ATOM 18 N CYS A 2 -3.939 1.252 3.979 1.00 0.00 N ATOM 19 CA CYS A 2 -3.577 0.101 3.102 1.00 0.00 C ATOM 20 C CYS A 2 -2.535 -0.715 3.879 1.00 0.00 C ATOM 21 O CYS A 2 -1.950 -0.216 4.824 1.00 0.00 O ATOM 22 CB CYS A 2 -3.005 0.660 1.821 1.00 0.00 C ATOM 23 SG CYS A 2 -3.097 -0.324 0.309 1.00 0.00 S ATOM 0 H CYS A 2 -3.137 1.783 4.319 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.425 -0.534 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.505 1.609 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.954 0.885 2.002 1.00 0.00 H new ATOM 28 N CYS A 3 -2.317 -1.939 3.467 1.00 0.00 N ATOM 29 CA CYS A 3 -1.319 -2.788 4.190 1.00 0.00 C ATOM 30 C CYS A 3 -0.831 -3.976 3.341 1.00 0.00 C ATOM 31 O CYS A 3 -0.999 -5.128 3.696 1.00 0.00 O ATOM 32 CB CYS A 3 -1.991 -3.272 5.495 1.00 0.00 C ATOM 33 SG CYS A 3 -0.903 -3.945 6.770 1.00 0.00 S ATOM 0 H CYS A 3 -2.779 -2.383 2.673 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.427 -2.200 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.541 -2.435 5.925 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.724 -4.036 5.236 1.00 0.00 H new ATOM 38 N ASN A 4 -0.236 -3.639 2.228 1.00 0.00 N ATOM 39 CA ASN A 4 0.305 -4.666 1.275 1.00 0.00 C ATOM 40 C ASN A 4 1.686 -4.232 0.735 1.00 0.00 C ATOM 41 O ASN A 4 2.094 -3.105 0.939 1.00 0.00 O ATOM 42 CB ASN A 4 -0.697 -4.828 0.113 1.00 0.00 C ATOM 43 CG ASN A 4 -2.047 -5.293 0.673 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.248 -6.569 0.854 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.928 -4.502 0.950 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.097 -2.674 1.928 1.00 0.00 H new ATOM 0 HA ASN A 4 0.433 -5.617 1.793 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.815 -3.882 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.321 -5.552 -0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.778 -3.503 0.811 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.817 -4.838 1.321 1.00 0.00 H new ATOM 52 N PRO A 5 2.377 -5.127 0.060 1.00 0.00 N ATOM 53 CA PRO A 5 3.546 -4.762 -0.794 1.00 0.00 C ATOM 54 C PRO A 5 3.010 -3.925 -1.964 1.00 0.00 C ATOM 55 O PRO A 5 3.689 -3.070 -2.498 1.00 0.00 O ATOM 56 CB PRO A 5 4.172 -6.085 -1.242 1.00 0.00 C ATOM 57 CG PRO A 5 3.349 -7.219 -0.600 1.00 0.00 C ATOM 58 CD PRO A 5 2.106 -6.593 0.051 1.00 0.00 C ATOM 0 HA PRO A 5 4.307 -4.169 -0.286 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.159 -6.168 -2.329 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.215 -6.142 -0.930 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.057 -7.951 -1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.944 -7.747 0.145 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.204 -6.825 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.955 -6.973 1.061 1.00 0.00 H new ATOM 66 N ALA A 6 1.781 -4.226 -2.306 1.00 0.00 N ATOM 67 CA ALA A 6 1.080 -3.521 -3.421 1.00 0.00 C ATOM 68 C ALA A 6 0.776 -2.088 -2.962 1.00 0.00 C ATOM 69 O ALA A 6 0.705 -1.173 -3.759 1.00 0.00 O ATOM 70 CB ALA A 6 -0.222 -4.265 -3.739 1.00 0.00 C ATOM 0 H ALA A 6 1.224 -4.947 -1.848 1.00 0.00 H new ATOM 0 HA ALA A 6 1.699 -3.496 -4.318 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.742 -3.758 -4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.007 -5.288 -4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.859 -4.279 -2.854 1.00 0.00 H new ATOM 76 N CYS A 7 0.609 -1.955 -1.668 1.00 0.00 N ATOM 77 CA CYS A 7 0.313 -0.636 -1.049 1.00 0.00 C ATOM 78 C CYS A 7 1.555 0.251 -1.012 1.00 0.00 C ATOM 79 O CYS A 7 1.474 1.349 -0.504 1.00 0.00 O ATOM 80 CB CYS A 7 -0.179 -0.855 0.359 1.00 0.00 C ATOM 81 SG CYS A 7 -1.721 -1.760 0.619 1.00 0.00 S ATOM 0 H CYS A 7 0.668 -2.727 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.447 -0.136 -1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.606 -1.380 0.904 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.290 0.124 0.825 1.00 0.00 H new ATOM 86 N GLY A 8 2.659 -0.230 -1.534 1.00 0.00 N ATOM 87 CA GLY A 8 3.935 0.563 -1.549 1.00 0.00 C ATOM 88 C GLY A 8 3.718 2.059 -1.862 1.00 0.00 C ATOM 89 O GLY A 8 4.476 2.907 -1.435 1.00 0.00 O ATOM 0 H GLY A 8 2.733 -1.155 -1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.425 0.469 -0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.611 0.138 -2.291 1.00 0.00 H new ATOM 93 N ARG A 9 2.671 2.314 -2.604 1.00 0.00 N ATOM 94 CA ARG A 9 2.285 3.693 -3.016 1.00 0.00 C ATOM 95 C ARG A 9 1.538 4.446 -1.902 1.00 0.00 C ATOM 96 O ARG A 9 1.839 5.585 -1.602 1.00 0.00 O ATOM 97 CB ARG A 9 1.410 3.552 -4.271 1.00 0.00 C ATOM 98 CG ARG A 9 0.067 2.900 -4.016 1.00 0.00 C ATOM 99 CD ARG A 9 -0.668 2.610 -5.335 1.00 0.00 C ATOM 100 NE ARG A 9 -0.950 3.909 -6.022 1.00 0.00 N ATOM 101 CZ ARG A 9 -1.605 3.955 -7.156 1.00 0.00 C ATOM 102 NH1 ARG A 9 -2.032 2.859 -7.723 1.00 0.00 N ATOM 103 NH2 ARG A 9 -1.813 5.124 -7.695 1.00 0.00 N ATOM 0 H ARG A 9 2.044 1.590 -2.954 1.00 0.00 H new ATOM 0 HA ARG A 9 3.177 4.284 -3.222 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.247 4.540 -4.700 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.951 2.967 -5.015 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.209 1.971 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.544 3.552 -3.391 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.060 1.969 -5.973 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.598 2.076 -5.140 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.625 4.778 -5.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.857 1.956 -7.283 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.541 2.906 -8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.469 5.967 -7.234 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.319 5.196 -8.577 1.00 0.00 H new ATOM 117 N HIS A 10 0.585 3.752 -1.336 1.00 0.00 N ATOM 118 CA HIS A 10 -0.265 4.309 -0.229 1.00 0.00 C ATOM 119 C HIS A 10 -0.377 3.426 1.030 1.00 0.00 C ATOM 120 O HIS A 10 -1.431 3.287 1.623 1.00 0.00 O ATOM 121 CB HIS A 10 -1.670 4.588 -0.827 1.00 0.00 C ATOM 122 CG HIS A 10 -2.304 3.338 -1.458 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.755 2.173 -1.578 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.555 3.185 -2.028 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.579 1.364 -2.166 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.711 1.951 -2.464 1.00 0.00 N ATOM 0 H HIS A 10 0.351 2.795 -1.600 1.00 0.00 H new ATOM 0 HA HIS A 10 0.223 5.214 0.133 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.326 4.967 -0.043 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.591 5.371 -1.582 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.298 3.965 -2.105 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.359 0.329 -2.384 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.525 1.547 -2.927 1.00 0.00 H new ATOM 134 N TYR A 11 0.740 2.860 1.395 1.00 0.00 N ATOM 135 CA TYR A 11 0.835 1.969 2.599 1.00 0.00 C ATOM 136 C TYR A 11 0.791 2.838 3.846 1.00 0.00 C ATOM 137 O TYR A 11 1.144 4.001 3.805 1.00 0.00 O ATOM 138 CB TYR A 11 2.149 1.202 2.531 1.00 0.00 C ATOM 139 CG TYR A 11 2.458 0.335 3.760 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.101 0.879 4.858 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.117 -1.002 3.781 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.400 0.100 5.952 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.417 -1.781 4.876 1.00 0.00 C ATOM 144 CZ TYR A 11 3.060 -1.236 5.969 1.00 0.00 C ATOM 145 OH TYR A 11 3.361 -2.022 7.065 1.00 0.00 O ATOM 0 H TYR A 11 1.621 2.979 0.896 1.00 0.00 H new ATOM 0 HA TYR A 11 0.008 1.259 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.134 0.563 1.648 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.962 1.915 2.394 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.371 1.925 4.856 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.612 -1.440 2.933 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.903 0.537 6.802 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.147 -2.827 4.880 1.00 0.00 H new ATOM 0 HH TYR A 11 2.538 -2.422 7.417 1.00 0.00 H new ATOM 155 N SER A 12 0.361 2.225 4.916 1.00 0.00 N ATOM 156 CA SER A 12 0.263 2.968 6.214 1.00 0.00 C ATOM 157 C SER A 12 -0.089 2.031 7.382 1.00 0.00 C ATOM 158 O SER A 12 -0.966 2.324 8.173 1.00 0.00 O ATOM 159 CB SER A 12 -0.816 4.080 6.053 1.00 0.00 C ATOM 160 OG SER A 12 -0.748 4.841 7.251 1.00 0.00 O ATOM 0 H SER A 12 0.074 1.247 4.952 1.00 0.00 H new ATOM 0 HA SER A 12 1.231 3.410 6.451 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.614 4.701 5.180 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.808 3.649 5.916 1.00 0.00 H new ATOM 0 HG SER A 12 -0.990 4.274 8.013 1.00 0.00 H new ATOM 166 N CYS A 13 0.606 0.926 7.462 1.00 0.00 N ATOM 167 CA CYS A 13 0.339 -0.052 8.563 1.00 0.00 C ATOM 168 C CYS A 13 1.665 -0.558 9.152 1.00 0.00 C ATOM 169 O CYS A 13 1.763 -1.652 9.675 1.00 0.00 O ATOM 170 CB CYS A 13 -0.473 -1.205 7.979 1.00 0.00 C ATOM 171 SG CYS A 13 0.386 -2.401 6.931 1.00 0.00 S ATOM 0 H CYS A 13 1.347 0.657 6.814 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.220 0.421 9.370 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.923 -1.750 8.808 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.290 -0.778 7.398 1.00 0.00 H new HETATM 176 N NH2 A 14 2.714 0.214 9.090 1.00 0.00 N TER 179 NH2 A 14