USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.199) USER MOD Single : A 6 SER OG : rot -30:sc= 0.827 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -5.08! C(o=-5.1!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.610 3.142 2.217 1.00 0.00 N ATOM 2 CA GLY A 2 -5.640 4.149 3.290 1.00 0.00 C ATOM 3 C GLY A 2 -4.198 4.320 3.797 1.00 0.00 C ATOM 4 O GLY A 2 -3.481 5.211 3.386 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.031 5.096 2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.296 3.829 4.099 1.00 0.00 H new ATOM 8 N LYS A 3 -3.775 3.452 4.675 1.00 0.00 N ATOM 9 CA LYS A 3 -2.378 3.505 5.219 1.00 0.00 C ATOM 10 C LYS A 3 -1.619 2.270 4.764 1.00 0.00 C ATOM 11 O LYS A 3 -0.407 2.198 4.811 1.00 0.00 O ATOM 12 CB LYS A 3 -2.462 3.497 6.730 1.00 0.00 C ATOM 13 CG LYS A 3 -2.676 4.923 7.232 1.00 0.00 C ATOM 14 CD LYS A 3 -1.323 5.585 7.506 1.00 0.00 C ATOM 15 CE LYS A 3 -1.396 7.067 7.135 1.00 0.00 C ATOM 16 NZ LYS A 3 -2.481 7.724 7.920 1.00 0.00 N ATOM 0 H LYS A 3 -4.345 2.693 5.048 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.867 4.401 4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.282 2.858 7.057 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.547 3.084 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.230 5.500 6.491 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.277 4.912 8.142 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.059 5.475 8.558 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.541 5.092 6.928 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.441 7.551 7.339 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.588 7.177 6.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.352 8.756 7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.404 7.480 7.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.444 7.395 8.906 1.00 0.00 H new ATOM 30 N VAL A 4 -2.347 1.324 4.285 1.00 0.00 N ATOM 31 CA VAL A 4 -1.813 0.094 3.760 1.00 0.00 C ATOM 32 C VAL A 4 -1.571 0.442 2.337 1.00 0.00 C ATOM 33 O VAL A 4 -0.968 -0.237 1.574 1.00 0.00 O ATOM 34 CB VAL A 4 -3.014 -0.791 3.867 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.183 0.080 3.367 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.872 -2.034 3.013 1.00 0.00 C ATOM 0 H VAL A 4 -3.365 1.376 4.241 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.926 -0.342 4.219 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.161 -1.148 4.886 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.109 -0.493 3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.273 0.965 3.997 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.995 0.386 2.338 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.764 -2.651 3.118 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.750 -1.746 1.969 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.999 -2.600 3.337 1.00 0.00 H new ATOM 46 N LEU A 5 -2.187 1.541 2.059 1.00 0.00 N ATOM 47 CA LEU A 5 -2.306 2.188 0.834 1.00 0.00 C ATOM 48 C LEU A 5 -0.963 2.367 0.199 1.00 0.00 C ATOM 49 O LEU A 5 -0.856 2.867 -0.904 1.00 0.00 O ATOM 50 CB LEU A 5 -2.935 3.465 1.202 1.00 0.00 C ATOM 51 CG LEU A 5 -2.969 4.407 0.007 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.296 5.166 -0.009 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.813 5.406 0.101 1.00 0.00 C ATOM 0 H LEU A 5 -2.674 2.056 2.792 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.888 1.640 0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.949 3.287 1.561 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.383 3.926 2.021 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.870 3.826 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.319 5.840 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.120 4.456 -0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.396 5.743 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.842 6.078 -0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.907 5.986 1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.866 4.867 0.108 1.00 0.00 H new ATOM 65 N SER A 6 0.076 1.967 0.886 1.00 0.00 N ATOM 66 CA SER A 6 1.407 2.141 0.290 1.00 0.00 C ATOM 67 C SER A 6 2.224 0.840 0.074 1.00 0.00 C ATOM 68 O SER A 6 3.345 0.887 -0.390 1.00 0.00 O ATOM 69 CB SER A 6 2.177 3.167 1.122 1.00 0.00 C ATOM 70 OG SER A 6 3.444 3.413 0.526 1.00 0.00 O ATOM 0 H SER A 6 0.051 1.539 1.811 1.00 0.00 H new ATOM 0 HA SER A 6 1.251 2.500 -0.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.609 4.095 1.189 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.308 2.800 2.140 1.00 0.00 H new ATOM 0 HG SER A 6 3.745 2.609 0.054 1.00 0.00 H new ATOM 76 N LYS A 7 1.688 -0.301 0.380 1.00 0.00 N ATOM 77 CA LYS A 7 2.401 -1.584 0.184 1.00 0.00 C ATOM 78 C LYS A 7 1.683 -2.386 -0.929 1.00 0.00 C ATOM 79 O LYS A 7 2.290 -2.933 -1.827 1.00 0.00 O ATOM 80 CB LYS A 7 2.277 -2.315 1.507 1.00 0.00 C ATOM 81 CG LYS A 7 0.963 -1.865 2.129 1.00 0.00 C ATOM 82 CD LYS A 7 0.730 -2.619 3.438 1.00 0.00 C ATOM 83 CE LYS A 7 1.606 -2.018 4.541 1.00 0.00 C ATOM 84 NZ LYS A 7 2.660 -2.999 4.927 1.00 0.00 N ATOM 0 H LYS A 7 0.751 -0.399 0.772 1.00 0.00 H new ATOM 0 HA LYS A 7 3.443 -1.448 -0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.285 -3.394 1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.117 -2.079 2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.986 -0.791 2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.140 -2.051 1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.321 -2.559 3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.966 -3.675 3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.065 -1.093 4.192 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.995 -1.764 5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.256 -2.592 5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.212 -3.870 5.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.249 -3.220 4.099 1.00 0.00 H new ATOM 98 N ILE A 8 0.375 -2.449 -0.828 1.00 0.00 N ATOM 99 CA ILE A 8 -0.488 -3.190 -1.795 1.00 0.00 C ATOM 100 C ILE A 8 -0.475 -2.520 -3.201 1.00 0.00 C ATOM 101 O ILE A 8 -1.168 -2.902 -4.122 1.00 0.00 O ATOM 102 CB ILE A 8 -1.871 -3.398 -1.140 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.047 -2.949 -1.994 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.922 -2.749 0.212 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.208 -1.489 -1.747 1.00 0.00 C ATOM 0 H ILE A 8 -0.148 -1.995 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.099 -4.186 -2.008 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.982 -4.477 -1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.859 -3.147 -3.049 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.953 -3.491 -1.724 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.905 -2.908 0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.159 -3.187 0.855 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.739 -1.679 0.109 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.042 -1.110 -2.337 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.405 -1.319 -0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.294 -0.968 -2.034 1.00 0.00 H new ATOM 117 N PHE A 9 0.361 -1.529 -3.338 1.00 0.00 N ATOM 118 CA PHE A 9 0.544 -0.744 -4.623 1.00 0.00 C ATOM 119 C PHE A 9 1.887 -1.121 -5.225 1.00 0.00 C ATOM 120 O PHE A 9 2.143 -0.921 -6.396 1.00 0.00 O ATOM 121 CB PHE A 9 0.540 0.764 -4.258 1.00 0.00 C ATOM 122 CG PHE A 9 -0.207 0.796 -2.980 1.00 0.00 C ATOM 123 CD1 PHE A 9 0.351 0.193 -1.857 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.542 1.202 -2.958 1.00 0.00 C ATOM 125 CE1 PHE A 9 -0.408 -0.026 -0.797 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.270 1.024 -1.839 1.00 0.00 C ATOM 127 CZ PHE A 9 -1.686 0.369 -0.767 1.00 0.00 C ATOM 0 H PHE A 9 0.961 -1.205 -2.579 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.249 -0.959 -5.339 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.551 1.154 -4.144 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.052 1.364 -5.026 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.392 -0.093 -1.851 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.988 1.655 -3.831 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.011 -0.533 0.060 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.286 1.384 -1.779 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.277 0.172 0.115 1.00 0.00 H new ATOM 137 N GLY A 10 2.747 -1.666 -4.417 1.00 0.00 N ATOM 138 CA GLY A 10 4.096 -2.066 -4.912 1.00 0.00 C ATOM 139 C GLY A 10 4.838 -0.828 -5.423 1.00 0.00 C ATOM 140 O GLY A 10 6.038 -0.706 -5.279 1.00 0.00 O ATOM 0 H GLY A 10 2.576 -1.854 -3.429 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.664 -2.539 -4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.999 -2.801 -5.711 1.00 0.00 H new ATOM 144 N ASN A 11 4.129 0.092 -6.016 1.00 0.00 N ATOM 145 CA ASN A 11 4.779 1.323 -6.538 1.00 0.00 C ATOM 146 C ASN A 11 3.725 2.422 -6.683 1.00 0.00 C ATOM 147 O ASN A 11 3.510 2.951 -7.755 1.00 0.00 O ATOM 148 CB ASN A 11 5.402 1.032 -7.905 1.00 0.00 C ATOM 149 CG ASN A 11 4.701 -0.170 -8.539 1.00 0.00 C ATOM 150 OD1 ASN A 11 5.330 -0.978 -9.193 1.00 0.00 O ATOM 151 ND2 ASN A 11 3.414 -0.323 -8.376 1.00 0.00 N ATOM 0 H ASN A 11 3.121 0.042 -6.162 1.00 0.00 H new ATOM 0 HA ASN A 11 5.558 1.648 -5.848 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.309 1.904 -8.552 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.467 0.829 -7.795 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.938 -1.120 -8.798 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.885 0.355 -7.827 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.202 3.352 1.071 1.00 0.00 C HETATM 160 O1 MYR A 1 -6.805 4.370 0.801 1.00 0.00 O HETATM 161 C2 MYR A 1 -5.904 2.245 0.057 1.00 0.00 C HETATM 162 C3 MYR A 1 -6.025 0.895 0.773 1.00 0.00 C HETATM 163 C4 MYR A 1 -5.007 -0.140 0.221 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.632 -1.573 0.271 1.00 0.00 C HETATM 165 C6 MYR A 1 -7.088 -1.601 -0.249 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.451 -3.003 -0.770 1.00 0.00 C HETATM 167 C8 MYR A 1 -7.900 -2.903 -2.230 1.00 0.00 C HETATM 168 C9 MYR A 1 -6.695 -2.497 -3.083 1.00 0.00 C HETATM 169 C10 MYR A 1 -7.072 -1.413 -4.104 1.00 0.00 C HETATM 170 C11 MYR A 1 -5.862 -0.503 -4.366 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.621 -1.338 -4.721 1.00 0.00 C HETATM 172 C13 MYR A 1 -4.767 -1.904 -6.137 1.00 0.00 C HETATM 173 C14 MYR A 1 -5.118 -3.396 -6.069 1.00 0.00 C HETATM 0 H143 MYR A 1 -4.326 -3.933 -5.547 1.00 0.00 H new HETATM 0 H142 MYR A 1 -6.058 -3.525 -5.532 1.00 0.00 H new HETATM 0 H141 MYR A 1 -5.220 -3.792 -7.079 1.00 0.00 H new HETATM 0 H132 MYR A 1 -5.545 -1.363 -6.676 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.839 -1.765 -6.691 1.00 0.00 H new HETATM 0 H122 MYR A 1 -3.725 -0.721 -4.656 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.501 -2.151 -4.005 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.088 0.186 -5.180 1.00 0.00 H new HETATM 0 H111 MYR A 1 -5.658 0.103 -3.483 1.00 0.00 H new HETATM 0 H102 MYR A 1 -7.400 -1.875 -5.035 1.00 0.00 H new HETATM 0 H101 MYR A 1 -7.908 -0.823 -3.730 1.00 0.00 H new HETATM 0 H92 MYR A 1 -5.897 -2.129 -2.437 1.00 0.00 H new HETATM 0 H91 MYR A 1 -6.305 -3.371 -3.605 1.00 0.00 H new HETATM 0 H82 MYR A 1 -8.300 -3.859 -2.570 1.00 0.00 H new HETATM 0 H81 MYR A 1 -8.700 -2.169 -2.331 1.00 0.00 H new HETATM 0 H72 MYR A 1 -6.591 -3.668 -0.687 1.00 0.00 H new HETATM 0 H71 MYR A 1 -8.247 -3.434 -0.162 1.00 0.00 H new HETATM 0 H62 MYR A 1 -7.771 -1.317 0.551 1.00 0.00 H new HETATM 0 H61 MYR A 1 -7.209 -0.868 -1.047 1.00 0.00 H new HETATM 0 H52 MYR A 1 -5.023 -2.253 -0.325 1.00 0.00 H new HETATM 0 H51 MYR A 1 -5.609 -1.941 1.297 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.736 0.113 -0.804 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.090 -0.112 0.810 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.860 1.034 1.842 1.00 0.00 H new HETATM 0 H31 MYR A 1 -7.037 0.509 0.654 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.603 2.296 -0.778 1.00 0.00 H new HETATM 0 H21 MYR A 1 -4.903 2.368 -0.357 1.00 0.00 H new