USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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+ 155:sc= -0.618 (180deg=-1.73!) USER MOD Single : A 6 SER OG : rot -58:sc= -0.954 USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -0.109 (180deg=-0.902) USER MOD Single : A 11 ASN : amide:sc= -0.0396 K(o=-0.04,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 3.775 0.889 -2.337 1.00 0.00 N ATOM 2 CA GLY A 2 3.909 -0.597 -2.315 1.00 0.00 C ATOM 3 C GLY A 2 3.659 -1.122 -0.898 1.00 0.00 C ATOM 4 O GLY A 2 3.532 -2.311 -0.682 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.198 -1.045 -3.009 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.906 -0.886 -2.649 1.00 0.00 H new ATOM 8 N LYS A 3 3.588 -0.249 0.070 1.00 0.00 N ATOM 9 CA LYS A 3 3.345 -0.703 1.468 1.00 0.00 C ATOM 10 C LYS A 3 1.892 -0.413 1.843 1.00 0.00 C ATOM 11 O LYS A 3 1.367 -1.000 2.742 1.00 0.00 O ATOM 12 CB LYS A 3 4.285 0.047 2.424 1.00 0.00 C ATOM 13 CG LYS A 3 4.012 1.560 2.353 1.00 0.00 C ATOM 14 CD LYS A 3 5.086 2.270 1.515 1.00 0.00 C ATOM 15 CE LYS A 3 6.059 2.998 2.446 1.00 0.00 C ATOM 16 NZ LYS A 3 6.350 2.144 3.631 1.00 0.00 N ATOM 0 H LYS A 3 3.688 0.759 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 3 3.536 -1.773 1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.140 -0.309 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.323 -0.156 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.029 1.736 1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.994 1.978 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.624 1.545 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.620 2.980 0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.983 3.228 1.915 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.630 3.948 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.275 2.405 4.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.612 2.285 4.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.366 1.145 3.343 1.00 0.00 H new ATOM 30 N VAL A 4 1.281 0.470 1.115 1.00 0.00 N ATOM 31 CA VAL A 4 -0.076 0.962 1.203 1.00 0.00 C ATOM 32 C VAL A 4 -1.171 0.033 0.735 1.00 0.00 C ATOM 33 O VAL A 4 -2.014 -0.483 1.444 1.00 0.00 O ATOM 34 CB VAL A 4 -0.009 1.933 0.191 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.442 3.244 0.707 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.928 1.347 -0.706 1.00 0.00 C ATOM 0 H VAL A 4 1.777 0.924 0.348 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.323 1.211 2.235 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.970 2.161 -0.270 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.479 3.964 -0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.255 3.595 1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.435 3.141 1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.079 2.009 -1.558 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.877 1.195 -0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.546 0.387 -1.055 1.00 0.00 H new ATOM 46 N LEU A 5 -1.007 -0.237 -0.517 1.00 0.00 N ATOM 47 CA LEU A 5 -1.735 -1.187 -1.275 1.00 0.00 C ATOM 48 C LEU A 5 -1.775 -2.313 -0.357 1.00 0.00 C ATOM 49 O LEU A 5 -2.428 -3.337 -0.421 1.00 0.00 O ATOM 50 CB LEU A 5 -0.694 -1.373 -2.190 1.00 0.00 C ATOM 51 CG LEU A 5 -0.806 -0.219 -3.079 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.538 -0.169 -3.727 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.999 -0.518 -3.993 1.00 0.00 C ATOM 0 H LEU A 5 -0.302 0.243 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.726 -0.996 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.276 -1.403 -1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.802 -2.311 -2.735 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.010 0.760 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.575 0.668 -4.425 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.305 -0.039 -2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.717 -1.099 -4.266 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.141 0.309 -4.688 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.808 -1.434 -4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.898 -0.643 -3.389 1.00 0.00 H new ATOM 65 N SER A 6 -0.902 -1.974 0.476 1.00 0.00 N ATOM 66 CA SER A 6 -0.436 -2.672 1.567 1.00 0.00 C ATOM 67 C SER A 6 -0.737 -1.964 2.868 1.00 0.00 C ATOM 68 O SER A 6 -1.120 -2.580 3.836 1.00 0.00 O ATOM 69 CB SER A 6 1.011 -2.767 1.167 1.00 0.00 C ATOM 70 OG SER A 6 1.841 -3.097 2.273 1.00 0.00 O ATOM 0 H SER A 6 -0.434 -1.071 0.392 1.00 0.00 H new ATOM 0 HA SER A 6 -0.887 -3.642 1.777 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.125 -3.521 0.389 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.334 -1.817 0.740 1.00 0.00 H new ATOM 0 HG SER A 6 1.729 -2.426 2.978 1.00 0.00 H new ATOM 76 N LYS A 7 -0.581 -0.682 2.908 1.00 0.00 N ATOM 77 CA LYS A 7 -0.888 0.027 4.134 1.00 0.00 C ATOM 78 C LYS A 7 -2.260 0.722 4.039 1.00 0.00 C ATOM 79 O LYS A 7 -2.834 1.078 5.049 1.00 0.00 O ATOM 80 CB LYS A 7 0.201 1.045 4.547 1.00 0.00 C ATOM 81 CG LYS A 7 1.603 0.408 4.648 1.00 0.00 C ATOM 82 CD LYS A 7 1.560 -1.020 5.221 1.00 0.00 C ATOM 83 CE LYS A 7 1.214 -0.957 6.709 1.00 0.00 C ATOM 84 NZ LYS A 7 2.305 -0.249 7.439 1.00 0.00 N ATOM 0 H LYS A 7 -0.252 -0.104 2.134 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.919 -0.731 4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.227 1.858 3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.064 1.485 5.509 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.061 0.386 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.237 1.031 5.279 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.819 -1.616 4.688 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.524 -1.510 5.080 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.267 -0.436 6.852 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.088 -1.964 7.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.323 -0.567 8.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.218 -0.462 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.135 0.777 7.408 1.00 0.00 H new ATOM 98 N ILE A 8 -2.757 1.022 2.845 1.00 0.00 N ATOM 99 CA ILE A 8 -3.973 1.767 2.702 1.00 0.00 C ATOM 100 C ILE A 8 -5.084 0.859 2.362 1.00 0.00 C ATOM 101 O ILE A 8 -6.182 0.795 2.877 1.00 0.00 O ATOM 102 CB ILE A 8 -3.713 2.568 1.491 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.936 3.761 1.867 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.896 2.872 0.722 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.765 3.122 2.475 1.00 0.00 C ATOM 0 H ILE A 8 -2.322 0.752 1.963 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.229 2.327 3.601 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.121 1.964 0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.675 4.376 1.006 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.471 4.403 2.567 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.620 3.463 -0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.368 1.944 0.398 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.595 3.439 1.338 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.069 3.888 2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.081 2.515 3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.273 2.488 1.738 1.00 0.00 H new ATOM 117 N PHE A 9 -4.674 0.240 1.361 1.00 0.00 N ATOM 118 CA PHE A 9 -5.335 -0.711 0.570 1.00 0.00 C ATOM 119 C PHE A 9 -5.136 -2.019 1.287 1.00 0.00 C ATOM 120 O PHE A 9 -5.974 -2.899 1.276 1.00 0.00 O ATOM 121 CB PHE A 9 -4.401 -0.644 -0.599 1.00 0.00 C ATOM 122 CG PHE A 9 -4.245 0.755 -1.205 1.00 0.00 C ATOM 123 CD1 PHE A 9 -5.276 1.417 -1.822 1.00 0.00 C ATOM 124 CD2 PHE A 9 -2.999 1.361 -1.166 1.00 0.00 C ATOM 125 CE1 PHE A 9 -5.034 2.679 -2.375 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.737 2.590 -1.715 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.765 3.272 -2.331 1.00 0.00 C ATOM 0 H PHE A 9 -3.729 0.402 1.014 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.394 -0.585 0.346 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.420 -1.003 -0.286 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.757 -1.324 -1.373 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.258 0.971 -1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.191 0.837 -0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.847 3.210 -2.848 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.745 3.015 -1.666 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.596 4.244 -2.771 1.00 0.00 H new ATOM 137 N GLY A 10 -3.970 -2.155 1.899 1.00 0.00 N ATOM 138 CA GLY A 10 -3.703 -3.456 2.600 1.00 0.00 C ATOM 139 C GLY A 10 -3.379 -3.274 4.088 1.00 0.00 C ATOM 140 O GLY A 10 -3.252 -2.176 4.591 1.00 0.00 O ATOM 0 H GLY A 10 -3.228 -1.456 1.941 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.574 -4.103 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.871 -3.963 2.111 1.00 0.00 H new ATOM 144 N ASN A 11 -3.232 -4.381 4.781 1.00 0.00 N ATOM 145 CA ASN A 11 -2.899 -4.356 6.239 1.00 0.00 C ATOM 146 C ASN A 11 -3.735 -3.303 6.967 1.00 0.00 C ATOM 147 O ASN A 11 -4.942 -3.255 6.839 1.00 0.00 O ATOM 148 CB ASN A 11 -1.411 -4.043 6.421 1.00 0.00 C ATOM 149 CG ASN A 11 -0.939 -4.582 7.772 1.00 0.00 C ATOM 150 OD1 ASN A 11 -1.737 -5.015 8.579 1.00 0.00 O ATOM 151 ND2 ASN A 11 0.335 -4.574 8.057 1.00 0.00 N ATOM 0 H ASN A 11 -3.331 -5.317 4.387 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.125 -5.334 6.663 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.832 -4.494 5.615 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.246 -2.967 6.369 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.659 -4.931 8.956 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.007 -4.211 7.381 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.211 1.480 -3.358 1.00 0.00 C HETATM 160 O1 MYR A 1 2.795 0.833 -4.299 1.00 0.00 O HETATM 161 C2 MYR A 1 2.735 2.916 -3.115 1.00 0.00 C HETATM 162 C3 MYR A 1 1.752 3.334 -4.217 1.00 0.00 C HETATM 163 C4 MYR A 1 0.308 3.349 -3.672 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.681 3.759 -4.781 1.00 0.00 C HETATM 165 C6 MYR A 1 -0.515 5.239 -5.176 1.00 0.00 C HETATM 166 C7 MYR A 1 -1.025 6.145 -4.053 1.00 0.00 C HETATM 167 C8 MYR A 1 -2.208 6.974 -4.569 1.00 0.00 C HETATM 168 C9 MYR A 1 -1.691 8.098 -5.473 1.00 0.00 C HETATM 169 C10 MYR A 1 -1.288 9.306 -4.622 1.00 0.00 C HETATM 170 C11 MYR A 1 0.142 9.723 -4.971 1.00 0.00 C HETATM 171 C12 MYR A 1 0.652 10.723 -3.931 1.00 0.00 C HETATM 172 C13 MYR A 1 2.137 11.001 -4.173 1.00 0.00 C HETATM 173 C14 MYR A 1 2.668 11.921 -3.072 1.00 0.00 C HETATM 0 H143 MYR A 1 2.115 12.860 -3.085 1.00 0.00 H new HETATM 0 H142 MYR A 1 2.542 11.439 -2.103 1.00 0.00 H new HETATM 0 H141 MYR A 1 3.726 12.120 -3.243 1.00 0.00 H new HETATM 0 H132 MYR A 1 2.697 10.066 -4.182 1.00 0.00 H new HETATM 0 H131 MYR A 1 2.277 11.465 -5.149 1.00 0.00 H new HETATM 0 H122 MYR A 1 0.083 11.651 -3.994 1.00 0.00 H new HETATM 0 H121 MYR A 1 0.505 10.326 -2.927 1.00 0.00 H new HETATM 0 H112 MYR A 1 0.791 8.848 -4.998 1.00 0.00 H new HETATM 0 H111 MYR A 1 0.169 10.170 -5.965 1.00 0.00 H new HETATM 0 H102 MYR A 1 -1.973 10.135 -4.800 1.00 0.00 H new HETATM 0 H101 MYR A 1 -1.357 9.057 -3.563 1.00 0.00 H new HETATM 0 H92 MYR A 1 -0.836 7.748 -6.051 1.00 0.00 H new HETATM 0 H91 MYR A 1 -2.462 8.386 -6.187 1.00 0.00 H new HETATM 0 H82 MYR A 1 -2.898 6.337 -5.122 1.00 0.00 H new HETATM 0 H81 MYR A 1 -2.764 7.394 -3.731 1.00 0.00 H new HETATM 0 H72 MYR A 1 -1.333 5.544 -3.197 1.00 0.00 H new HETATM 0 H71 MYR A 1 -0.227 6.803 -3.710 1.00 0.00 H new HETATM 0 H62 MYR A 1 0.534 5.454 -5.378 1.00 0.00 H new HETATM 0 H61 MYR A 1 -1.065 5.442 -6.095 1.00 0.00 H new HETATM 0 H52 MYR A 1 -0.526 3.129 -5.657 1.00 0.00 H new HETATM 0 H51 MYR A 1 -1.702 3.586 -4.440 1.00 0.00 H new HETATM 0 H42 MYR A 1 0.047 2.362 -3.290 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.235 4.044 -2.836 1.00 0.00 H new HETATM 0 H32 MYR A 1 2.016 4.322 -4.593 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.823 2.644 -5.058 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.254 2.989 -2.140 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.589 3.594 -3.101 1.00 0.00 H new