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+ 159:sc= -0.147 (180deg=-0.982) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= -0.024 (180deg=-0.863) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.589 -7.201 10.867 1.00 1.00 N ATOM 2 CA GLU A 1 -2.296 -6.669 9.505 1.00 1.00 C ATOM 3 C GLU A 1 -3.138 -7.421 8.479 1.00 1.00 C ATOM 4 O GLU A 1 -2.709 -7.625 7.342 1.00 1.00 O ATOM 5 CB GLU A 1 -0.805 -6.845 9.199 1.00 1.00 C ATOM 6 CG GLU A 1 -0.438 -8.331 9.244 1.00 1.00 C ATOM 7 CD GLU A 1 1.057 -8.505 8.999 1.00 1.00 C ATOM 8 OE1 GLU A 1 1.822 -7.721 9.537 1.00 1.00 O ATOM 9 OE2 GLU A 1 1.416 -9.422 8.279 1.00 1.00 O ATOM 0 H1 GLU A 1 -1.802 -6.970 11.507 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.465 -6.771 11.226 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.704 -8.234 10.819 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.543 -5.608 9.460 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -0.575 -6.434 8.216 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -0.208 -6.291 9.924 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -0.708 -8.752 10.213 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -1.005 -8.877 8.490 1.00 1.00 H new ATOM 18 N LEU A 2 -4.332 -7.834 8.888 1.00 1.00 N ATOM 19 CA LEU A 2 -5.225 -8.566 7.998 1.00 1.00 C ATOM 20 C LEU A 2 -5.623 -7.694 6.812 1.00 1.00 C ATOM 21 O LEU A 2 -5.670 -8.162 5.674 1.00 1.00 O ATOM 22 CB LEU A 2 -6.478 -9.007 8.764 1.00 1.00 C ATOM 23 CG LEU A 2 -6.110 -10.063 9.821 1.00 1.00 C ATOM 24 CD1 LEU A 2 -7.304 -10.269 10.758 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.757 -11.406 9.151 1.00 1.00 C ATOM 0 H LEU A 2 -4.703 -7.676 9.825 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.703 -9.447 7.626 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.941 -8.146 9.246 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.212 -9.417 8.070 1.00 1.00 H new ATOM 0 HG LEU A 2 -5.243 -9.712 10.381 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -7.051 -11.016 11.510 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -7.548 -9.327 11.249 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -8.164 -10.611 10.182 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.500 -12.138 9.917 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.614 -11.764 8.580 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.908 -11.267 8.482 1.00 1.00 H new ATOM 37 N TYR A 3 -5.900 -6.423 7.085 1.00 1.00 N ATOM 38 CA TYR A 3 -6.285 -5.492 6.031 1.00 1.00 C ATOM 39 C TYR A 3 -5.050 -5.020 5.269 1.00 1.00 C ATOM 40 O TYR A 3 -4.000 -4.777 5.864 1.00 1.00 O ATOM 41 CB TYR A 3 -7.005 -4.286 6.636 1.00 1.00 C ATOM 42 CG TYR A 3 -8.301 -4.738 7.266 1.00 1.00 C ATOM 43 CD1 TYR A 3 -9.476 -4.764 6.505 1.00 1.00 C ATOM 44 CD2 TYR A 3 -8.327 -5.130 8.608 1.00 1.00 C ATOM 45 CE1 TYR A 3 -10.678 -5.182 7.087 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.530 -5.549 9.191 1.00 1.00 C ATOM 47 CZ TYR A 3 -10.704 -5.573 8.431 1.00 1.00 C ATOM 48 OH TYR A 3 -11.889 -5.986 9.007 1.00 1.00 O ATOM 0 H TYR A 3 -5.865 -6.017 8.020 1.00 1.00 H new ATOM 0 HA TYR A 3 -6.956 -6.004 5.341 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -6.372 -3.808 7.384 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -7.203 -3.542 5.864 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -9.455 -4.461 5.468 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -7.420 -5.110 9.195 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -11.584 -5.203 6.500 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -9.551 -5.853 10.227 1.00 1.00 H new ATOM 0 HH TYR A 3 -11.732 -6.223 9.945 1.00 1.00 H new ATOM 58 N GLU A 4 -5.181 -4.895 3.953 1.00 1.00 N ATOM 59 CA GLU A 4 -4.063 -4.454 3.126 1.00 1.00 C ATOM 60 C GLU A 4 -3.744 -2.986 3.394 1.00 1.00 C ATOM 61 O GLU A 4 -4.644 -2.159 3.530 1.00 1.00 O ATOM 62 CB GLU A 4 -4.391 -4.644 1.639 1.00 1.00 C ATOM 63 CG GLU A 4 -4.500 -6.141 1.301 1.00 1.00 C ATOM 64 CD GLU A 4 -5.883 -6.674 1.671 1.00 1.00 C ATOM 65 OE1 GLU A 4 -6.654 -5.922 2.241 1.00 1.00 O ATOM 66 OE2 GLU A 4 -6.150 -7.826 1.370 1.00 1.00 O ATOM 0 H GLU A 4 -6.041 -5.090 3.440 1.00 1.00 H new ATOM 0 HA GLU A 4 -3.193 -5.059 3.382 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -5.328 -4.141 1.400 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -3.616 -4.182 1.027 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -4.318 -6.294 0.237 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -3.733 -6.698 1.839 1.00 1.00 H new ATOM 73 N ASN A 5 -2.451 -2.674 3.471 1.00 1.00 N ATOM 74 CA ASN A 5 -2.006 -1.303 3.722 1.00 1.00 C ATOM 75 C ASN A 5 -0.749 -0.999 2.913 1.00 1.00 C ATOM 76 O ASN A 5 0.314 -1.565 3.164 1.00 1.00 O ATOM 77 CB ASN A 5 -1.713 -1.117 5.212 1.00 1.00 C ATOM 78 CG ASN A 5 -1.228 0.305 5.474 1.00 1.00 C ATOM 79 OD1 ASN A 5 -0.032 0.533 5.648 1.00 1.00 O ATOM 80 ND2 ASN A 5 -2.095 1.281 5.513 1.00 1.00 N ATOM 0 H ASN A 5 -1.695 -3.350 3.364 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.798 -0.617 3.419 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.612 -1.317 5.796 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.957 -1.833 5.535 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.781 2.235 5.688 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -3.086 1.089 5.368 1.00 1.00 H new ATOM 87 N LYS A 6 -0.879 -0.106 1.936 1.00 1.00 N ATOM 88 CA LYS A 6 0.260 0.258 1.096 1.00 1.00 C ATOM 89 C LYS A 6 1.460 0.609 1.972 1.00 1.00 C ATOM 90 O LYS A 6 1.320 0.782 3.183 1.00 1.00 O ATOM 91 CB LYS A 6 -0.083 1.465 0.171 1.00 1.00 C ATOM 92 CG LYS A 6 -1.536 1.923 0.372 1.00 1.00 C ATOM 93 CD LYS A 6 -2.509 0.888 -0.227 1.00 1.00 C ATOM 94 CE LYS A 6 -3.867 0.987 0.474 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.204 2.420 0.706 1.00 1.00 N ATOM 0 H LYS A 6 -1.749 0.374 1.707 1.00 1.00 H new ATOM 0 HA LYS A 6 0.502 -0.598 0.466 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.594 2.292 0.382 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.072 1.184 -0.871 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.740 2.052 1.435 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.688 2.893 -0.102 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -2.628 1.063 -1.296 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.102 -0.117 -0.112 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.638 0.515 -0.135 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.838 0.451 1.423 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.236 2.527 0.774 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.763 2.741 1.592 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -3.848 2.993 -0.086 1.00 1.00 H new ATOM 109 N PRO A 7 2.620 0.746 1.384 1.00 1.00 N ATOM 110 CA PRO A 7 3.849 1.119 2.123 1.00 1.00 C ATOM 111 C PRO A 7 3.972 2.637 2.189 1.00 1.00 C ATOM 112 O PRO A 7 3.187 3.301 2.867 1.00 1.00 O ATOM 113 CB PRO A 7 4.940 0.507 1.253 1.00 1.00 C ATOM 114 CG PRO A 7 4.441 0.741 -0.134 1.00 1.00 C ATOM 115 CD PRO A 7 2.914 0.564 -0.056 1.00 1.00 C ATOM 0 HA PRO A 7 3.882 0.774 3.157 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.905 0.986 1.420 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.072 -0.555 1.460 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.703 1.740 -0.482 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.883 0.033 -0.835 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.393 1.299 -0.669 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.605 -0.420 -0.408 1.00 1.00 H new ATOM 123 N ARG A 8 4.929 3.183 1.446 1.00 1.00 N ATOM 124 CA ARG A 8 5.110 4.626 1.387 1.00 1.00 C ATOM 125 C ARG A 8 4.180 5.201 0.332 1.00 1.00 C ATOM 126 O ARG A 8 3.002 5.449 0.593 1.00 1.00 O ATOM 127 CB ARG A 8 6.573 4.962 1.073 1.00 1.00 C ATOM 128 CG ARG A 8 6.773 6.479 1.077 1.00 1.00 C ATOM 129 CD ARG A 8 8.230 6.798 0.742 1.00 1.00 C ATOM 130 NE ARG A 8 8.483 8.229 0.886 1.00 1.00 N ATOM 131 CZ ARG A 8 8.250 9.076 -0.114 1.00 1.00 C ATOM 132 NH1 ARG A 8 7.784 8.634 -1.250 1.00 1.00 N ATOM 133 NH2 ARG A 8 8.483 10.350 0.043 1.00 1.00 N ATOM 0 H ARG A 8 5.588 2.649 0.879 1.00 1.00 H new ATOM 0 HA ARG A 8 4.865 5.069 2.352 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.228 4.498 1.811 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.848 4.553 0.101 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.110 6.947 0.349 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.514 6.889 2.053 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.893 6.237 1.401 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.453 6.483 -0.278 1.00 1.00 H new ATOM 0 HE ARG A 8 8.845 8.586 1.770 1.00 1.00 H new ATOM 0 HH11 ARG A 8 7.598 7.639 -1.372 1.00 1.00 H new ATOM 0 HH12 ARG A 8 7.606 9.284 -2.016 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.844 10.697 0.932 1.00 1.00 H new ATOM 0 HH22 ARG A 8 8.305 10.999 -0.723 1.00 1.00 H new ATOM 147 N ARG A 9 4.709 5.367 -0.877 1.00 1.00 N ATOM 148 CA ARG A 9 3.921 5.860 -1.995 1.00 1.00 C ATOM 149 C ARG A 9 3.397 4.639 -2.753 1.00 1.00 C ATOM 150 O ARG A 9 4.185 3.772 -3.129 1.00 1.00 O ATOM 151 CB ARG A 9 4.795 6.723 -2.916 1.00 1.00 C ATOM 152 CG ARG A 9 6.213 6.145 -2.960 1.00 1.00 C ATOM 153 CD ARG A 9 7.065 6.923 -3.965 1.00 1.00 C ATOM 154 NE ARG A 9 6.686 6.568 -5.334 1.00 1.00 N ATOM 155 CZ ARG A 9 5.836 7.308 -6.048 1.00 1.00 C ATOM 156 NH1 ARG A 9 5.292 8.377 -5.532 1.00 1.00 N ATOM 157 NH2 ARG A 9 5.544 6.959 -7.270 1.00 1.00 N ATOM 0 H ARG A 9 5.683 5.166 -1.105 1.00 1.00 H new ATOM 0 HA ARG A 9 3.095 6.478 -1.644 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.370 6.749 -3.919 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.820 7.751 -2.554 1.00 1.00 H new ATOM 0 HG2 ARG A 9 6.666 6.196 -1.970 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.177 5.092 -3.240 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.935 7.994 -3.810 1.00 1.00 H new ATOM 0 HD3 ARG A 9 8.121 6.704 -3.804 1.00 1.00 H new ATOM 0 HE ARG A 9 7.084 5.729 -5.755 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.516 8.652 -4.576 1.00 1.00 H new ATOM 0 HH12 ARG A 9 4.643 8.937 -6.085 1.00 1.00 H new ATOM 0 HH21 ARG A 9 5.965 6.123 -7.676 1.00 1.00 H new ATOM 0 HH22 ARG A 9 4.895 7.522 -7.820 1.00 1.00 H new ATOM 171 N PRO A 10 2.109 4.507 -2.955 1.00 1.00 N ATOM 172 CA PRO A 10 1.559 3.310 -3.643 1.00 1.00 C ATOM 173 C PRO A 10 1.847 3.325 -5.143 1.00 1.00 C ATOM 174 O PRO A 10 2.108 4.379 -5.723 1.00 1.00 O ATOM 175 CB PRO A 10 0.058 3.387 -3.342 1.00 1.00 C ATOM 176 CG PRO A 10 -0.221 4.847 -3.206 1.00 1.00 C ATOM 177 CD PRO A 10 1.041 5.458 -2.585 1.00 1.00 C ATOM 0 HA PRO A 10 2.011 2.381 -3.296 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.531 2.943 -4.145 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.192 2.848 -2.428 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.436 5.296 -4.176 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -1.092 5.021 -2.574 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.239 6.455 -2.979 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.948 5.555 -1.503 1.00 1.00 H new ATOM 185 N TYR A 11 1.809 2.152 -5.766 1.00 1.00 N ATOM 186 CA TYR A 11 2.081 2.058 -7.195 1.00 1.00 C ATOM 187 C TYR A 11 1.151 2.974 -7.984 1.00 1.00 C ATOM 188 O TYR A 11 -0.068 2.935 -7.817 1.00 1.00 O ATOM 189 CB TYR A 11 1.902 0.615 -7.675 1.00 1.00 C ATOM 190 CG TYR A 11 2.945 -0.268 -7.034 1.00 1.00 C ATOM 191 CD1 TYR A 11 4.186 -0.449 -7.656 1.00 1.00 C ATOM 192 CD2 TYR A 11 2.671 -0.913 -5.821 1.00 1.00 C ATOM 193 CE1 TYR A 11 5.153 -1.273 -7.066 1.00 1.00 C ATOM 194 CE2 TYR A 11 3.638 -1.737 -5.232 1.00 1.00 C ATOM 195 CZ TYR A 11 4.878 -1.916 -5.854 1.00 1.00 C ATOM 196 OH TYR A 11 5.832 -2.727 -5.274 1.00 1.00 O ATOM 0 H TYR A 11 1.596 1.264 -5.311 1.00 1.00 H new ATOM 0 HA TYR A 11 3.111 2.371 -7.364 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.904 0.258 -7.421 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.990 0.569 -8.760 1.00 1.00 H new ATOM 0 HD1 TYR A 11 4.398 0.047 -8.592 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.714 -0.775 -5.340 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.110 -1.412 -7.546 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.426 -2.235 -4.297 1.00 1.00 H new ATOM 0 HH TYR A 11 5.482 -3.096 -4.436 1.00 1.00 H new ATOM 206 N ILE A 12 1.743 3.798 -8.840 1.00 1.00 N ATOM 207 CA ILE A 12 0.975 4.729 -9.656 1.00 1.00 C ATOM 208 C ILE A 12 1.812 5.209 -10.841 1.00 1.00 C ATOM 209 O ILE A 12 2.391 6.292 -10.814 1.00 1.00 O ATOM 210 CB ILE A 12 0.527 5.920 -8.793 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.340 6.864 -9.637 1.00 1.00 C ATOM 212 CG2 ILE A 12 1.752 6.681 -8.235 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.037 7.874 -8.720 1.00 1.00 C ATOM 0 H ILE A 12 2.752 3.840 -8.987 1.00 1.00 H new ATOM 0 HA ILE A 12 0.092 4.222 -10.046 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.055 5.547 -7.951 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.277 7.386 -10.368 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.081 6.292 -10.196 1.00 1.00 H new ATOM 0 HG21 ILE A 12 1.413 7.520 -7.627 1.00 1.00 H new ATOM 0 HG22 ILE A 12 2.351 6.007 -7.622 1.00 1.00 H new ATOM 0 HG23 ILE A 12 2.357 7.053 -9.062 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.653 8.545 -9.319 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.667 7.343 -8.006 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.288 8.454 -8.181 1.00 1.00 H new ATOM 225 N LEU A 13 1.880 4.382 -11.885 1.00 1.00 N ATOM 226 CA LEU A 13 2.657 4.719 -13.080 1.00 1.00 C ATOM 227 C LEU A 13 1.735 5.156 -14.213 1.00 1.00 C ATOM 228 O LEU A 13 2.201 5.218 -15.338 1.00 1.00 O ATOM 229 CB LEU A 13 3.465 3.500 -13.532 1.00 1.00 C ATOM 230 CG LEU A 13 4.380 3.020 -12.400 1.00 1.00 C ATOM 231 CD1 LEU A 13 5.121 1.761 -12.858 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.399 4.117 -12.040 1.00 1.00 C ATOM 233 OXT LEU A 13 0.575 5.423 -13.939 1.00 1.00 O ATOM 0 H LEU A 13 1.409 3.478 -11.928 1.00 1.00 H new ATOM 0 HA LEU A 13 3.331 5.540 -12.833 1.00 1.00 H new ATOM 0 HB2 LEU A 13 2.790 2.697 -13.829 1.00 1.00 H new ATOM 0 HB3 LEU A 13 4.062 3.755 -14.408 1.00 1.00 H new ATOM 0 HG LEU A 13 3.778 2.797 -11.519 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.775 1.412 -12.058 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.399 0.982 -13.102 1.00 1.00 H new ATOM 0 HD13 LEU A 13 5.718 1.991 -13.740 1.00 1.00 H new ATOM 0 HD21 LEU A 13 6.044 3.765 -11.235 1.00 1.00 H new ATOM 0 HD22 LEU A 13 6.006 4.351 -12.915 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.870 5.013 -11.715 1.00 1.00 H new TER 245 LEU A 13