USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 162:sc= -0.183 (180deg=-0.82) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.03 K(o=-1,f=-0.023) USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0566) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.685 -4.879 8.177 1.00 1.00 N ATOM 2 CA GLU A 1 -2.407 -4.496 7.511 1.00 1.00 C ATOM 3 C GLU A 1 -1.867 -3.218 8.146 1.00 1.00 C ATOM 4 O GLU A 1 -2.092 -2.117 7.647 1.00 1.00 O ATOM 5 CB GLU A 1 -2.658 -4.285 6.012 1.00 1.00 C ATOM 6 CG GLU A 1 -3.984 -3.547 5.802 1.00 1.00 C ATOM 7 CD GLU A 1 -4.199 -3.277 4.317 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.849 -4.134 3.523 1.00 1.00 O ATOM 9 OE2 GLU A 1 -4.709 -2.216 3.995 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.205 -5.546 7.572 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.479 -5.329 9.092 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.264 -4.029 8.332 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.670 -5.290 7.637 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -1.840 -3.712 5.575 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.683 -5.247 5.500 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -4.808 -4.143 6.195 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -3.978 -2.607 6.354 1.00 1.00 H new ATOM 18 N LEU A 2 -1.147 -3.375 9.252 1.00 1.00 N ATOM 19 CA LEU A 2 -0.575 -2.228 9.950 1.00 1.00 C ATOM 20 C LEU A 2 0.502 -1.568 9.095 1.00 1.00 C ATOM 21 O LEU A 2 0.595 -0.341 9.036 1.00 1.00 O ATOM 22 CB LEU A 2 0.034 -2.675 11.282 1.00 1.00 C ATOM 23 CG LEU A 2 -1.073 -3.123 12.249 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.429 -3.798 13.465 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.913 -1.913 12.713 1.00 1.00 C ATOM 0 H LEU A 2 -0.946 -4.278 9.682 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.370 -1.507 10.139 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.733 -3.494 11.114 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.603 -1.856 11.723 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.732 -3.824 11.736 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.207 -4.119 14.157 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.146 -4.664 13.138 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.233 -3.091 13.966 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.691 -2.251 13.397 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.269 -1.197 13.222 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.373 -1.436 11.848 1.00 1.00 H new ATOM 37 N TYR A 3 1.315 -2.388 8.433 1.00 1.00 N ATOM 38 CA TYR A 3 2.386 -1.875 7.582 1.00 1.00 C ATOM 39 C TYR A 3 1.884 -1.674 6.155 1.00 1.00 C ATOM 40 O TYR A 3 1.898 -2.600 5.345 1.00 1.00 O ATOM 41 CB TYR A 3 3.559 -2.858 7.574 1.00 1.00 C ATOM 42 CG TYR A 3 4.139 -2.959 8.964 1.00 1.00 C ATOM 43 CD1 TYR A 3 3.588 -3.854 9.890 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.228 -2.158 9.328 1.00 1.00 C ATOM 45 CE1 TYR A 3 4.127 -3.949 11.177 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.767 -2.254 10.617 1.00 1.00 C ATOM 47 CZ TYR A 3 5.217 -3.147 11.542 1.00 1.00 C ATOM 48 OH TYR A 3 5.748 -3.242 12.812 1.00 1.00 O ATOM 0 H TYR A 3 1.253 -3.406 8.469 1.00 1.00 H new ATOM 0 HA TYR A 3 2.715 -0.915 7.981 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.224 -3.838 7.236 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.323 -2.523 6.873 1.00 1.00 H new ATOM 0 HD1 TYR A 3 2.747 -4.471 9.610 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.652 -1.466 8.615 1.00 1.00 H new ATOM 0 HE1 TYR A 3 3.703 -4.641 11.890 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.608 -1.638 10.897 1.00 1.00 H new ATOM 0 HH TYR A 3 6.499 -2.619 12.900 1.00 1.00 H new ATOM 58 N GLU A 4 1.441 -0.452 5.856 1.00 1.00 N ATOM 59 CA GLU A 4 0.932 -0.123 4.523 1.00 1.00 C ATOM 60 C GLU A 4 2.007 0.578 3.698 1.00 1.00 C ATOM 61 O GLU A 4 2.290 1.755 3.915 1.00 1.00 O ATOM 62 CB GLU A 4 -0.279 0.803 4.656 1.00 1.00 C ATOM 63 CG GLU A 4 -1.447 0.031 5.274 1.00 1.00 C ATOM 64 CD GLU A 4 -2.634 0.965 5.488 1.00 1.00 C ATOM 65 OE1 GLU A 4 -2.520 2.127 5.131 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.638 0.504 6.004 1.00 1.00 O ATOM 0 H GLU A 4 1.424 0.325 6.517 1.00 1.00 H new ATOM 0 HA GLU A 4 0.645 -1.047 4.021 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.027 1.662 5.278 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.563 1.191 3.678 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.735 -0.793 4.621 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.142 -0.407 6.224 1.00 1.00 H new ATOM 73 N ASN A 5 2.605 -0.144 2.745 1.00 1.00 N ATOM 74 CA ASN A 5 3.649 0.443 1.898 1.00 1.00 C ATOM 75 C ASN A 5 3.071 0.857 0.537 1.00 1.00 C ATOM 76 O ASN A 5 1.867 1.072 0.412 1.00 1.00 O ATOM 77 CB ASN A 5 4.812 -0.544 1.739 1.00 1.00 C ATOM 78 CG ASN A 5 5.461 -0.805 3.095 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.981 -1.895 3.333 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.464 0.132 4.002 1.00 1.00 N ATOM 0 H ASN A 5 2.389 -1.120 2.542 1.00 1.00 H new ATOM 0 HA ASN A 5 4.033 1.343 2.378 1.00 1.00 H new ATOM 0 HB2 ASN A 5 4.450 -1.480 1.313 1.00 1.00 H new ATOM 0 HB3 ASN A 5 5.550 -0.142 1.045 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.898 -0.038 4.910 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.033 1.035 3.804 1.00 1.00 H new ATOM 87 N LYS A 6 3.934 0.999 -0.474 1.00 1.00 N ATOM 88 CA LYS A 6 3.494 1.423 -1.814 1.00 1.00 C ATOM 89 C LYS A 6 3.235 0.276 -2.827 1.00 1.00 C ATOM 90 O LYS A 6 2.840 0.567 -3.943 1.00 1.00 O ATOM 91 CB LYS A 6 4.524 2.394 -2.408 1.00 1.00 C ATOM 92 CG LYS A 6 5.933 1.776 -2.403 1.00 1.00 C ATOM 93 CD LYS A 6 6.026 0.614 -3.416 1.00 1.00 C ATOM 94 CE LYS A 6 7.464 0.484 -3.934 1.00 1.00 C ATOM 95 NZ LYS A 6 7.722 1.542 -4.950 1.00 1.00 N ATOM 0 H LYS A 6 4.937 0.828 -0.395 1.00 1.00 H new ATOM 0 HA LYS A 6 2.526 1.899 -1.658 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.240 2.651 -3.428 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.528 3.321 -1.835 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.671 2.540 -2.650 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.172 1.413 -1.403 1.00 1.00 H new ATOM 0 HD2 LYS A 6 5.715 -0.318 -2.943 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.345 0.791 -4.249 1.00 1.00 H new ATOM 0 HE2 LYS A 6 8.169 0.578 -3.108 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.616 -0.502 -4.373 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.367 1.174 -5.678 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.824 1.824 -5.393 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 8.155 2.368 -4.489 1.00 1.00 H new ATOM 109 N PRO A 7 3.437 -0.988 -2.507 1.00 1.00 N ATOM 110 CA PRO A 7 3.189 -2.125 -3.443 1.00 1.00 C ATOM 111 C PRO A 7 1.885 -2.863 -3.139 1.00 1.00 C ATOM 112 O PRO A 7 1.217 -3.370 -4.039 1.00 1.00 O ATOM 113 CB PRO A 7 4.352 -3.011 -3.106 1.00 1.00 C ATOM 114 CG PRO A 7 4.386 -2.949 -1.611 1.00 1.00 C ATOM 115 CD PRO A 7 3.936 -1.517 -1.246 1.00 1.00 C ATOM 0 HA PRO A 7 3.101 -1.816 -4.485 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.204 -4.029 -3.466 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.280 -2.648 -3.548 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.721 -3.693 -1.172 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.387 -3.154 -1.233 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.162 -1.522 -0.478 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.764 -0.922 -0.860 1.00 1.00 H new ATOM 123 N ARG A 8 1.529 -2.889 -1.855 1.00 1.00 N ATOM 124 CA ARG A 8 0.300 -3.528 -1.392 1.00 1.00 C ATOM 125 C ARG A 8 -0.774 -2.463 -1.296 1.00 1.00 C ATOM 126 O ARG A 8 -1.953 -2.702 -1.563 1.00 1.00 O ATOM 127 CB ARG A 8 0.535 -4.181 -0.020 1.00 1.00 C ATOM 128 CG ARG A 8 0.693 -3.117 1.068 1.00 1.00 C ATOM 129 CD ARG A 8 1.148 -3.786 2.364 1.00 1.00 C ATOM 130 NE ARG A 8 0.098 -4.654 2.885 1.00 1.00 N ATOM 131 CZ ARG A 8 0.280 -5.363 3.994 1.00 1.00 C ATOM 132 NH1 ARG A 8 1.412 -5.285 4.639 1.00 1.00 N ATOM 133 NH2 ARG A 8 -0.674 -6.136 4.438 1.00 1.00 N ATOM 0 H ARG A 8 2.083 -2.469 -1.109 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.011 -4.307 -2.088 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -0.301 -4.836 0.224 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.428 -4.805 -0.057 1.00 1.00 H new ATOM 0 HG2 ARG A 8 1.421 -2.367 0.757 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.252 -2.598 1.225 1.00 1.00 H new ATOM 0 HD2 ARG A 8 2.052 -4.367 2.183 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.401 -3.026 3.104 1.00 1.00 H new ATOM 0 HE ARG A 8 -0.791 -4.718 2.390 1.00 1.00 H new ATOM 0 HH11 ARG A 8 2.156 -4.680 4.292 1.00 1.00 H new ATOM 0 HH12 ARG A 8 1.552 -5.829 5.490 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.559 -6.195 3.934 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -0.535 -6.680 5.289 1.00 1.00 H new ATOM 147 N ARG A 9 -0.318 -1.257 -0.951 1.00 1.00 N ATOM 148 CA ARG A 9 -1.177 -0.082 -0.852 1.00 1.00 C ATOM 149 C ARG A 9 -0.681 1.006 -1.825 1.00 1.00 C ATOM 150 O ARG A 9 -0.469 2.155 -1.436 1.00 1.00 O ATOM 151 CB ARG A 9 -1.163 0.426 0.600 1.00 1.00 C ATOM 152 CG ARG A 9 -2.276 -0.255 1.429 1.00 1.00 C ATOM 153 CD ARG A 9 -3.678 0.136 0.912 1.00 1.00 C ATOM 154 NE ARG A 9 -3.647 1.440 0.248 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.541 1.764 -0.683 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.469 0.912 -1.024 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.489 2.936 -1.255 1.00 1.00 N ATOM 0 H ARG A 9 0.661 -1.070 -0.732 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.201 -0.339 -1.125 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.192 0.224 1.052 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.303 1.507 0.614 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.157 -1.337 1.382 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.179 0.031 2.476 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -4.037 -0.622 0.216 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -4.382 0.164 1.744 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.926 2.114 0.504 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -5.510 -0.004 -0.577 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -6.153 1.162 -1.738 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.764 3.602 -0.988 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.173 3.186 -1.969 1.00 1.00 H new ATOM 171 N PRO A 10 -0.471 0.651 -3.068 1.00 1.00 N ATOM 172 CA PRO A 10 0.034 1.589 -4.112 1.00 1.00 C ATOM 173 C PRO A 10 -0.954 2.722 -4.388 1.00 1.00 C ATOM 174 O PRO A 10 -2.167 2.545 -4.269 1.00 1.00 O ATOM 175 CB PRO A 10 0.232 0.689 -5.355 1.00 1.00 C ATOM 176 CG PRO A 10 -0.647 -0.491 -5.121 1.00 1.00 C ATOM 177 CD PRO A 10 -0.692 -0.685 -3.612 1.00 1.00 C ATOM 0 HA PRO A 10 0.952 2.092 -3.808 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.046 1.213 -6.270 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.274 0.389 -5.463 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.646 -0.320 -5.523 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.251 -1.377 -5.617 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.652 -1.091 -3.292 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.076 -1.382 -3.278 1.00 1.00 H new ATOM 185 N TYR A 11 -0.427 3.883 -4.762 1.00 1.00 N ATOM 186 CA TYR A 11 -1.272 5.032 -5.057 1.00 1.00 C ATOM 187 C TYR A 11 -1.937 4.860 -6.419 1.00 1.00 C ATOM 188 O TYR A 11 -2.708 5.713 -6.859 1.00 1.00 O ATOM 189 CB TYR A 11 -0.434 6.313 -5.053 1.00 1.00 C ATOM 190 CG TYR A 11 0.203 6.492 -3.696 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.524 7.081 -2.654 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.519 6.069 -3.478 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.065 7.248 -1.396 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.108 6.235 -2.219 1.00 1.00 C ATOM 195 CZ TYR A 11 1.382 6.824 -1.177 1.00 1.00 C ATOM 196 OH TYR A 11 1.963 6.988 0.063 1.00 1.00 O ATOM 0 H TYR A 11 0.573 4.052 -4.867 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.043 5.104 -4.290 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.335 6.260 -5.824 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.062 7.172 -5.288 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.540 7.407 -2.822 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.080 5.614 -4.281 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -0.496 7.704 -0.594 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.124 5.908 -2.051 1.00 1.00 H new ATOM 0 HH TYR A 11 2.879 6.639 0.044 1.00 1.00 H new ATOM 206 N ILE A 12 -1.632 3.746 -7.076 1.00 1.00 N ATOM 207 CA ILE A 12 -2.203 3.460 -8.387 1.00 1.00 C ATOM 208 C ILE A 12 -3.718 3.306 -8.284 1.00 1.00 C ATOM 209 O ILE A 12 -4.462 3.827 -9.114 1.00 1.00 O ATOM 210 CB ILE A 12 -1.584 2.176 -8.948 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.104 2.419 -9.256 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.307 1.770 -10.235 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.585 1.086 -9.545 1.00 1.00 C ATOM 0 H ILE A 12 -0.996 3.030 -6.725 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.983 4.290 -9.058 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.682 1.378 -8.212 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.005 3.084 -10.114 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.377 2.913 -8.412 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.862 0.856 -10.629 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.362 1.597 -10.021 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.212 2.567 -10.972 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.638 1.261 -9.764 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.498 0.435 -8.675 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.110 0.610 -10.403 1.00 1.00 H new ATOM 225 N LEU A 13 -4.165 2.584 -7.260 1.00 1.00 N ATOM 226 CA LEU A 13 -5.594 2.367 -7.059 1.00 1.00 C ATOM 227 C LEU A 13 -6.229 3.583 -6.392 1.00 1.00 C ATOM 228 O LEU A 13 -6.101 3.707 -5.185 1.00 1.00 O ATOM 229 CB LEU A 13 -5.815 1.131 -6.180 1.00 1.00 C ATOM 230 CG LEU A 13 -5.130 -0.089 -6.809 1.00 1.00 C ATOM 231 CD1 LEU A 13 -5.309 -1.296 -5.883 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.751 -0.395 -8.183 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.833 4.372 -7.098 1.00 1.00 O ATOM 0 H LEU A 13 -3.565 2.143 -6.563 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.061 2.212 -8.032 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.415 1.308 -5.182 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.882 0.941 -6.067 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.069 0.121 -6.942 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.825 -2.167 -6.323 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.858 -1.081 -4.914 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.372 -1.499 -5.752 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -5.257 -1.263 -8.620 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.814 -0.604 -8.063 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.622 0.465 -8.840 1.00 1.00 H new TER 245 LEU A 13