USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 ASP N :NH3+ -157:sc= -4.8! (180deg=-5.43!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -2.65! C(o=-2.7!,f=-5.2!) USER MOD Single : A 9 SER OG : rot -88:sc= 0.744 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.926 -1.278 3.977 1.00 0.00 N ATOM 2 CA ASP A 1 0.641 0.025 3.401 1.00 0.00 C ATOM 3 C ASP A 1 1.945 0.657 2.910 1.00 0.00 C ATOM 4 O ASP A 1 2.693 1.236 3.697 1.00 0.00 O ATOM 5 CB ASP A 1 0.022 0.963 4.439 1.00 0.00 C ATOM 6 CG ASP A 1 -1.121 1.837 3.920 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.974 2.355 2.792 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.117 1.968 4.664 1.00 0.00 O ATOM 0 H1 ASP A 1 0.067 -1.864 3.953 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.677 -1.743 3.429 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.238 -1.161 4.962 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.061 -0.116 2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.347 0.365 5.272 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.805 1.611 4.834 1.00 0.00 H new ATOM 12 N LYS A 2 2.179 0.523 1.613 1.00 0.00 N ATOM 13 CA LYS A 2 3.379 1.074 1.008 1.00 0.00 C ATOM 14 C LYS A 2 3.045 2.414 0.349 1.00 0.00 C ATOM 15 O LYS A 2 3.317 2.612 -0.835 1.00 0.00 O ATOM 16 CB LYS A 2 4.013 0.060 0.054 1.00 0.00 C ATOM 17 CG LYS A 2 5.480 -0.186 0.410 1.00 0.00 C ATOM 18 CD LYS A 2 6.367 0.949 -0.106 1.00 0.00 C ATOM 19 CE LYS A 2 7.333 0.445 -1.181 1.00 0.00 C ATOM 20 NZ LYS A 2 6.838 0.797 -2.530 1.00 0.00 N ATOM 0 H LYS A 2 1.557 0.040 0.964 1.00 0.00 H new ATOM 0 HA LYS A 2 4.132 1.273 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.462 -0.880 0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.940 0.425 -0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.586 -0.272 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.808 -1.133 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.744 1.744 -0.516 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.931 1.380 0.722 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.320 0.881 -1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.445 -0.636 -1.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.505 0.447 -3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.906 0.361 -2.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.754 1.830 -2.610 1.00 0.00 H new ATOM 30 N ASN A 3 2.460 3.298 1.141 1.00 0.00 N ATOM 31 CA ASN A 3 2.085 4.613 0.649 1.00 0.00 C ATOM 32 C ASN A 3 1.175 5.296 1.672 1.00 0.00 C ATOM 33 O ASN A 3 1.245 6.511 1.857 1.00 0.00 O ATOM 34 CB ASN A 3 1.318 4.509 -0.671 1.00 0.00 C ATOM 35 CG ASN A 3 2.246 4.736 -1.864 1.00 0.00 C ATOM 36 OD1 ASN A 3 3.368 5.199 -1.733 1.00 0.00 O ATOM 37 ND2 ASN A 3 1.720 4.385 -3.034 1.00 0.00 N ATOM 0 H ASN A 3 2.236 3.130 2.122 1.00 0.00 H new ATOM 0 HA ASN A 3 2.998 5.187 0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.853 3.526 -0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.513 5.244 -0.687 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.262 4.497 -3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.775 4.003 -3.074 1.00 0.00 H new ATOM 43 N GLY A 4 0.343 4.487 2.311 1.00 0.00 N ATOM 44 CA GLY A 4 -0.579 4.998 3.311 1.00 0.00 C ATOM 45 C GLY A 4 -1.819 5.605 2.652 1.00 0.00 C ATOM 46 O GLY A 4 -2.457 6.490 3.221 1.00 0.00 O ATOM 0 H GLY A 4 0.288 3.480 2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.877 4.192 3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.080 5.752 3.920 1.00 0.00 H new ATOM 50 N ASP A 5 -2.124 5.106 1.464 1.00 0.00 N ATOM 51 CA ASP A 5 -3.275 5.589 0.723 1.00 0.00 C ATOM 52 C ASP A 5 -4.190 4.409 0.384 1.00 0.00 C ATOM 53 O ASP A 5 -4.201 3.404 1.093 1.00 0.00 O ATOM 54 CB ASP A 5 -2.849 6.249 -0.591 1.00 0.00 C ATOM 55 CG ASP A 5 -3.729 7.417 -1.042 1.00 0.00 C ATOM 56 OD1 ASP A 5 -4.488 7.919 -0.186 1.00 0.00 O ATOM 57 OD2 ASP A 5 -3.623 7.778 -2.234 1.00 0.00 O ATOM 0 H ASP A 5 -1.593 4.371 0.996 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.791 6.322 1.343 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.824 6.605 -0.486 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.845 5.492 -1.376 1.00 0.00 H new ATOM 61 N GLY A 6 -4.932 4.570 -0.701 1.00 0.00 N ATOM 62 CA GLY A 6 -5.847 3.530 -1.144 1.00 0.00 C ATOM 63 C GLY A 6 -5.115 2.201 -1.333 1.00 0.00 C ATOM 64 O GLY A 6 -4.928 1.449 -0.377 1.00 0.00 O ATOM 0 H GLY A 6 -4.919 5.405 -1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.646 3.408 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.315 3.828 -2.082 1.00 0.00 H new ATOM 68 N GLU A 7 -4.720 1.950 -2.572 1.00 0.00 N ATOM 69 CA GLU A 7 -4.013 0.723 -2.899 1.00 0.00 C ATOM 70 C GLU A 7 -2.775 0.572 -2.013 1.00 0.00 C ATOM 71 O GLU A 7 -2.527 1.401 -1.138 1.00 0.00 O ATOM 72 CB GLU A 7 -3.633 0.687 -4.381 1.00 0.00 C ATOM 73 CG GLU A 7 -2.732 1.868 -4.746 1.00 0.00 C ATOM 74 CD GLU A 7 -2.272 1.777 -6.202 1.00 0.00 C ATOM 75 OE1 GLU A 7 -3.059 2.206 -7.073 1.00 0.00 O ATOM 76 OE2 GLU A 7 -1.143 1.281 -6.411 1.00 0.00 O ATOM 0 H GLU A 7 -4.876 2.576 -3.362 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.679 -0.119 -2.708 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.121 -0.249 -4.606 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.535 0.711 -4.992 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.270 2.803 -4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.864 1.885 -4.087 1.00 0.00 H new ATOM 81 N VAL A 8 -2.028 -0.492 -2.270 1.00 0.00 N ATOM 82 CA VAL A 8 -0.821 -0.762 -1.507 1.00 0.00 C ATOM 83 C VAL A 8 -1.031 -0.321 -0.056 1.00 0.00 C ATOM 84 O VAL A 8 -0.181 0.355 0.520 1.00 0.00 O ATOM 85 CB VAL A 8 0.380 -0.084 -2.169 1.00 0.00 C ATOM 86 CG1 VAL A 8 0.560 1.343 -1.648 1.00 0.00 C ATOM 87 CG2 VAL A 8 1.654 -0.907 -1.968 1.00 0.00 C ATOM 0 H VAL A 8 -2.235 -1.178 -2.996 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.608 -1.831 -1.495 1.00 0.00 H new ATOM 0 HB VAL A 8 0.184 -0.027 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.420 1.802 -2.135 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.335 1.926 -1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.723 1.319 -0.570 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.492 -0.403 -2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.856 -1.011 -0.902 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.523 -1.894 -2.410 1.00 0.00 H new ATOM 97 N SER A 9 -2.170 -0.723 0.491 1.00 0.00 N ATOM 98 CA SER A 9 -2.501 -0.378 1.863 1.00 0.00 C ATOM 99 C SER A 9 -2.192 -1.556 2.789 1.00 0.00 C ATOM 100 O SER A 9 -1.976 -1.370 3.985 1.00 0.00 O ATOM 101 CB SER A 9 -3.973 0.023 1.989 1.00 0.00 C ATOM 102 OG SER A 9 -4.757 -0.475 0.909 1.00 0.00 O ATOM 0 H SER A 9 -2.873 -1.283 0.010 1.00 0.00 H new ATOM 0 HA SER A 9 -1.892 0.476 2.157 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.372 -0.354 2.931 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.051 1.110 2.022 1.00 0.00 H new ATOM 0 HG SER A 9 -4.746 0.171 0.172 1.00 0.00 H new ATOM 107 N PHE A 10 -2.181 -2.743 2.199 1.00 0.00 N ATOM 108 CA PHE A 10 -1.901 -3.952 2.956 1.00 0.00 C ATOM 109 C PHE A 10 -0.437 -4.369 2.802 1.00 0.00 C ATOM 110 O PHE A 10 -0.034 -5.424 3.288 1.00 0.00 O ATOM 111 CB PHE A 10 -2.795 -5.054 2.385 1.00 0.00 C ATOM 112 CG PHE A 10 -3.124 -4.882 0.901 1.00 0.00 C ATOM 113 CD1 PHE A 10 -2.174 -5.136 -0.040 1.00 0.00 C ATOM 114 CD2 PHE A 10 -4.365 -4.476 0.522 1.00 0.00 C ATOM 115 CE1 PHE A 10 -2.480 -4.977 -1.417 1.00 0.00 C ATOM 116 CE2 PHE A 10 -4.670 -4.317 -0.856 1.00 0.00 C ATOM 117 CZ PHE A 10 -3.721 -4.571 -1.796 1.00 0.00 C ATOM 0 H PHE A 10 -2.361 -2.893 1.206 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.092 -3.780 4.015 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.304 -6.017 2.529 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.726 -5.083 2.952 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.188 -5.458 0.261 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.119 -4.274 1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.727 -5.179 -2.164 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.656 -3.994 -1.157 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.953 -4.450 -2.844 1.00 0.00 H new ATOM 126 N GLU A 11 0.320 -3.518 2.124 1.00 0.00 N ATOM 127 CA GLU A 11 1.730 -3.785 1.899 1.00 0.00 C ATOM 128 C GLU A 11 2.511 -3.648 3.209 1.00 0.00 C ATOM 129 O GLU A 11 1.918 -3.526 4.280 1.00 0.00 O ATOM 130 CB GLU A 11 2.299 -2.858 0.823 1.00 0.00 C ATOM 131 CG GLU A 11 2.076 -3.440 -0.574 1.00 0.00 C ATOM 132 CD GLU A 11 3.263 -3.134 -1.491 1.00 0.00 C ATOM 133 OE1 GLU A 11 4.277 -2.632 -0.959 1.00 0.00 O ATOM 134 OE2 GLU A 11 3.129 -3.408 -2.703 1.00 0.00 O ATOM 0 H GLU A 11 -0.017 -2.643 1.723 1.00 0.00 H new ATOM 0 HA GLU A 11 1.833 -4.809 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.825 -1.879 0.893 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.365 -2.709 0.993 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.934 -4.518 -0.504 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.164 -3.026 -1.003 1.00 0.00 H new