USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -13:sc= 0.883 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.28! C(o=-2.3!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 -5.707 3.025 2.423 1.00 0.00 N ATOM 2 CA GLY A 2 -5.700 4.069 3.454 1.00 0.00 C ATOM 3 C GLY A 2 -4.241 4.247 3.904 1.00 0.00 C ATOM 4 O GLY A 2 -3.553 5.155 3.483 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.098 5.004 3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.331 3.784 4.296 1.00 0.00 H new ATOM 8 N LYS A 3 -3.765 3.361 4.741 1.00 0.00 N ATOM 9 CA LYS A 3 -2.343 3.428 5.220 1.00 0.00 C ATOM 10 C LYS A 3 -1.569 2.223 4.698 1.00 0.00 C ATOM 11 O LYS A 3 -0.355 2.206 4.662 1.00 0.00 O ATOM 12 CB LYS A 3 -2.354 3.387 6.734 1.00 0.00 C ATOM 13 CG LYS A 3 -2.344 4.815 7.285 1.00 0.00 C ATOM 14 CD LYS A 3 -2.004 4.790 8.777 1.00 0.00 C ATOM 15 CE LYS A 3 -3.277 4.557 9.593 1.00 0.00 C ATOM 16 NZ LYS A 3 -2.987 3.604 10.701 1.00 0.00 N ATOM 0 H LYS A 3 -4.305 2.583 5.120 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.870 4.342 4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.238 2.856 7.087 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.486 2.839 7.100 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.613 5.418 6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.317 5.281 7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.280 4.001 8.982 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.540 5.732 9.070 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.641 5.502 9.997 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.065 4.159 8.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.851 3.444 11.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.659 2.700 10.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.248 4.001 11.316 1.00 0.00 H new ATOM 30 N VAL A 4 -2.276 1.238 4.255 1.00 0.00 N ATOM 31 CA VAL A 4 -1.687 0.041 3.682 1.00 0.00 C ATOM 32 C VAL A 4 -1.514 0.421 2.245 1.00 0.00 C ATOM 33 O VAL A 4 -0.891 -0.195 1.424 1.00 0.00 O ATOM 34 CB VAL A 4 -2.826 -0.928 3.811 1.00 0.00 C ATOM 35 CG1 VAL A 4 -4.065 -0.123 3.396 1.00 0.00 C ATOM 36 CG2 VAL A 4 -2.654 -2.123 2.895 1.00 0.00 C ATOM 0 H VAL A 4 -3.296 1.227 4.274 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.759 -0.342 4.106 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.894 -1.330 4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.949 -0.757 3.461 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.182 0.733 4.061 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.944 0.228 2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.499 -2.801 3.018 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.608 -1.784 1.860 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.731 -2.645 3.147 1.00 0.00 H new ATOM 46 N LEU A 5 -2.216 1.453 2.012 1.00 0.00 N ATOM 47 CA LEU A 5 -2.417 2.070 0.791 1.00 0.00 C ATOM 48 C LEU A 5 -1.130 2.327 0.082 1.00 0.00 C ATOM 49 O LEU A 5 -1.115 2.819 -1.029 1.00 0.00 O ATOM 50 CB LEU A 5 -3.111 3.319 1.178 1.00 0.00 C ATOM 51 CG LEU A 5 -3.154 4.299 0.011 1.00 0.00 C ATOM 52 CD1 LEU A 5 -4.332 5.257 0.191 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.848 5.096 -0.038 1.00 0.00 C ATOM 0 H LEU A 5 -2.714 1.931 2.763 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.987 1.468 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.126 3.090 1.504 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.600 3.777 2.025 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.275 3.747 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.362 5.957 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.262 4.689 0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.213 5.809 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.880 5.796 -0.873 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.723 5.648 0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.009 4.412 -0.170 1.00 0.00 H new ATOM 65 N SER A 6 -0.038 2.021 0.710 1.00 0.00 N ATOM 66 CA SER A 6 1.236 2.281 0.037 1.00 0.00 C ATOM 67 C SER A 6 2.098 1.019 -0.192 1.00 0.00 C ATOM 68 O SER A 6 3.201 1.108 -0.697 1.00 0.00 O ATOM 69 CB SER A 6 1.987 3.338 0.849 1.00 0.00 C ATOM 70 OG SER A 6 3.274 3.547 0.287 1.00 0.00 O ATOM 0 H SER A 6 0.021 1.610 1.642 1.00 0.00 H new ATOM 0 HA SER A 6 1.023 2.643 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.426 4.272 0.855 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.080 3.016 1.886 1.00 0.00 H new ATOM 0 HG SER A 6 3.469 2.835 -0.357 1.00 0.00 H new ATOM 76 N LYS A 7 1.628 -0.138 0.166 1.00 0.00 N ATOM 77 CA LYS A 7 2.419 -1.385 -0.027 1.00 0.00 C ATOM 78 C LYS A 7 1.705 -2.213 -1.082 1.00 0.00 C ATOM 79 O LYS A 7 2.296 -2.774 -1.982 1.00 0.00 O ATOM 80 CB LYS A 7 2.389 -2.115 1.296 1.00 0.00 C ATOM 81 CG LYS A 7 1.073 -1.718 1.950 1.00 0.00 C ATOM 82 CD LYS A 7 0.892 -2.475 3.269 1.00 0.00 C ATOM 83 CE LYS A 7 1.603 -1.723 4.397 1.00 0.00 C ATOM 84 NZ LYS A 7 2.549 -2.643 5.086 1.00 0.00 N ATOM 0 H LYS A 7 0.712 -0.277 0.593 1.00 0.00 H new ATOM 0 HA LYS A 7 3.446 -1.193 -0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.445 -3.194 1.150 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.238 -1.833 1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.058 -0.644 2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.243 -1.938 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.169 -2.576 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.297 -3.483 3.179 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.141 -0.865 3.994 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.873 -1.336 5.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.033 -2.133 5.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.023 -3.448 5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.253 -2.992 4.404 1.00 0.00 H new ATOM 98 N ILE A 8 0.407 -2.243 -0.970 1.00 0.00 N ATOM 99 CA ILE A 8 -0.433 -2.967 -1.942 1.00 0.00 C ATOM 100 C ILE A 8 -0.337 -2.219 -3.258 1.00 0.00 C ATOM 101 O ILE A 8 -0.900 -2.551 -4.283 1.00 0.00 O ATOM 102 CB ILE A 8 -1.799 -3.258 -1.336 1.00 0.00 C ATOM 103 CG1 ILE A 8 -2.983 -2.848 -2.205 1.00 0.00 C ATOM 104 CG2 ILE A 8 -1.855 -2.656 0.030 1.00 0.00 C ATOM 105 CD1 ILE A 8 -3.516 -1.521 -1.742 1.00 0.00 C ATOM 0 H ILE A 8 -0.112 -1.782 -0.223 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.097 -3.975 -2.183 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.903 -4.341 -1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.675 -2.783 -3.249 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.766 -3.604 -2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.829 -2.857 0.476 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.074 -3.092 0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.703 -1.579 -0.041 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.362 -1.231 -2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.840 -1.601 -0.704 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.733 -0.767 -1.820 1.00 0.00 H new ATOM 117 N PHE A 9 0.502 -1.238 -3.187 1.00 0.00 N ATOM 118 CA PHE A 9 0.876 -0.374 -4.319 1.00 0.00 C ATOM 119 C PHE A 9 2.176 -0.917 -4.865 1.00 0.00 C ATOM 120 O PHE A 9 2.751 -0.409 -5.806 1.00 0.00 O ATOM 121 CB PHE A 9 1.032 0.998 -3.700 1.00 0.00 C ATOM 122 CG PHE A 9 -0.255 1.144 -2.981 1.00 0.00 C ATOM 123 CD1 PHE A 9 -0.514 0.463 -1.780 1.00 0.00 C ATOM 124 CD2 PHE A 9 -1.269 1.835 -3.610 1.00 0.00 C ATOM 125 CE1 PHE A 9 -1.761 0.489 -1.291 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.518 1.883 -3.077 1.00 0.00 C ATOM 127 CZ PHE A 9 -2.758 1.199 -1.929 1.00 0.00 C ATOM 0 H PHE A 9 0.977 -0.986 -2.320 1.00 0.00 H new ATOM 0 HA PHE A 9 0.162 -0.334 -5.141 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.887 1.049 -3.026 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.172 1.774 -4.452 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.272 -0.068 -1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.068 2.346 -4.540 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.989 -0.053 -0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.301 2.452 -3.555 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.751 1.211 -1.505 1.00 0.00 H new ATOM 137 N GLY A 10 2.607 -1.979 -4.246 1.00 0.00 N ATOM 138 CA GLY A 10 3.873 -2.671 -4.649 1.00 0.00 C ATOM 139 C GLY A 10 4.655 -1.838 -5.668 1.00 0.00 C ATOM 140 O GLY A 10 5.358 -0.911 -5.318 1.00 0.00 O ATOM 0 H GLY A 10 2.126 -2.411 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.491 -2.848 -3.769 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.638 -3.646 -5.075 1.00 0.00 H new ATOM 144 N ASN A 11 4.542 -2.168 -6.927 1.00 0.00 N ATOM 145 CA ASN A 11 5.282 -1.405 -7.974 1.00 0.00 C ATOM 146 C ASN A 11 5.395 0.065 -7.565 1.00 0.00 C ATOM 147 O ASN A 11 6.453 0.536 -7.203 1.00 0.00 O ATOM 148 CB ASN A 11 4.534 -1.508 -9.305 1.00 0.00 C ATOM 149 CG ASN A 11 3.137 -2.086 -9.067 1.00 0.00 C ATOM 150 OD1 ASN A 11 2.685 -2.935 -9.810 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.430 -1.658 -8.057 1.00 0.00 N ATOM 0 H ASN A 11 3.968 -2.935 -7.276 1.00 0.00 H new ATOM 0 HA ASN A 11 6.282 -1.824 -8.083 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.457 -0.524 -9.767 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.088 -2.143 -9.997 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.497 -2.036 -7.891 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.810 -0.945 -7.434 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 -6.377 3.172 1.312 1.00 0.00 C HETATM 160 O1 MYR A 1 -7.025 4.168 1.062 1.00 0.00 O HETATM 161 C2 MYR A 1 -6.074 2.093 0.271 1.00 0.00 C HETATM 162 C3 MYR A 1 -6.040 0.739 0.982 1.00 0.00 C HETATM 163 C4 MYR A 1 -5.054 -0.220 0.287 1.00 0.00 C HETATM 164 C5 MYR A 1 -5.700 -1.630 0.297 1.00 0.00 C HETATM 165 C6 MYR A 1 -6.771 -1.849 -0.816 1.00 0.00 C HETATM 166 C7 MYR A 1 -7.084 -0.588 -1.644 1.00 0.00 C HETATM 167 C8 MYR A 1 -8.192 -0.909 -2.650 1.00 0.00 C HETATM 168 C9 MYR A 1 -7.572 -1.427 -3.946 1.00 0.00 C HETATM 169 C10 MYR A 1 -7.089 -0.252 -4.803 1.00 0.00 C HETATM 170 C11 MYR A 1 -6.221 -0.775 -5.954 1.00 0.00 C HETATM 171 C12 MYR A 1 -4.856 -1.239 -5.422 1.00 0.00 C HETATM 172 C13 MYR A 1 -4.579 -2.669 -5.910 1.00 0.00 C HETATM 173 C14 MYR A 1 -5.442 -3.668 -5.129 1.00 0.00 C HETATM 0 H143 MYR A 1 -5.206 -3.600 -4.067 1.00 0.00 H new HETATM 0 H142 MYR A 1 -6.496 -3.436 -5.282 1.00 0.00 H new HETATM 0 H141 MYR A 1 -5.238 -4.679 -5.482 1.00 0.00 H new HETATM 0 H132 MYR A 1 -4.794 -2.746 -6.976 1.00 0.00 H new HETATM 0 H131 MYR A 1 -3.524 -2.908 -5.780 1.00 0.00 H new HETATM 0 H122 MYR A 1 -4.071 -0.566 -5.767 1.00 0.00 H new HETATM 0 H121 MYR A 1 -4.847 -1.206 -4.333 1.00 0.00 H new HETATM 0 H112 MYR A 1 -6.726 -1.603 -6.452 1.00 0.00 H new HETATM 0 H111 MYR A 1 -6.082 0.008 -6.699 1.00 0.00 H new HETATM 0 H102 MYR A 1 -7.943 0.297 -5.199 1.00 0.00 H new HETATM 0 H101 MYR A 1 -6.517 0.446 -4.191 1.00 0.00 H new HETATM 0 H92 MYR A 1 -6.737 -2.090 -3.720 1.00 0.00 H new HETATM 0 H91 MYR A 1 -8.304 -2.015 -4.500 1.00 0.00 H new HETATM 0 H82 MYR A 1 -8.869 -1.656 -2.235 1.00 0.00 H new HETATM 0 H81 MYR A 1 -8.785 -0.017 -2.850 1.00 0.00 H new HETATM 0 H72 MYR A 1 -7.396 0.224 -0.988 1.00 0.00 H new HETATM 0 H71 MYR A 1 -6.189 -0.250 -2.166 1.00 0.00 H new HETATM 0 H62 MYR A 1 -6.426 -2.635 -1.488 1.00 0.00 H new HETATM 0 H61 MYR A 1 -7.692 -2.205 -0.354 1.00 0.00 H new HETATM 0 H52 MYR A 1 -4.915 -2.378 0.183 1.00 0.00 H new HETATM 0 H51 MYR A 1 -6.163 -1.799 1.269 1.00 0.00 H new HETATM 0 H42 MYR A 1 -4.857 0.105 -0.734 1.00 0.00 H new HETATM 0 H41 MYR A 1 -4.097 -0.232 0.808 1.00 0.00 H new HETATM 0 H32 MYR A 1 -5.747 0.877 2.023 1.00 0.00 H new HETATM 0 H31 MYR A 1 -7.038 0.301 0.987 1.00 0.00 H new HETATM 0 H22 MYR A 1 -6.835 2.093 -0.509 1.00 0.00 H new HETATM 0 H21 MYR A 1 -5.119 2.291 -0.215 1.00 0.00 H new