USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 59 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -2.82! C(o=-2.8!,f=-2.9!) USER MOD Single : A 9 SER OG : rot -158:sc= -4.98! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.021 -0.366 4.349 1.00 0.00 N ATOM 2 CA ASP A 1 -0.056 0.652 3.313 1.00 0.00 C ATOM 3 C ASP A 1 1.361 1.176 3.071 1.00 0.00 C ATOM 4 O ASP A 1 1.976 1.752 3.969 1.00 0.00 O ATOM 5 CB ASP A 1 -0.932 1.835 3.732 1.00 0.00 C ATOM 6 CG ASP A 1 -1.788 2.434 2.614 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.242 3.277 1.870 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.970 2.034 2.528 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.983 -0.724 4.516 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.593 -1.149 4.046 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.352 0.046 5.228 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.468 0.200 2.410 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.589 1.513 4.539 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.290 2.618 4.137 1.00 0.00 H new ATOM 12 N LYS A 2 1.839 0.959 1.855 1.00 0.00 N ATOM 13 CA LYS A 2 3.172 1.403 1.484 1.00 0.00 C ATOM 14 C LYS A 2 3.078 2.766 0.796 1.00 0.00 C ATOM 15 O LYS A 2 3.433 2.900 -0.374 1.00 0.00 O ATOM 16 CB LYS A 2 3.876 0.336 0.644 1.00 0.00 C ATOM 17 CG LYS A 2 5.396 0.438 0.788 1.00 0.00 C ATOM 18 CD LYS A 2 6.101 -0.611 -0.073 1.00 0.00 C ATOM 19 CE LYS A 2 7.401 -1.078 0.587 1.00 0.00 C ATOM 20 NZ LYS A 2 8.215 -1.861 -0.370 1.00 0.00 N ATOM 0 H LYS A 2 1.327 0.481 1.113 1.00 0.00 H new ATOM 0 HA LYS A 2 3.791 1.537 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.544 -0.654 0.955 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.598 0.451 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.726 1.435 0.496 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.676 0.303 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.440 -1.464 -0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.318 -0.194 -1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.969 -0.216 0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.173 -1.686 1.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.093 -2.170 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.677 -2.694 -0.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.448 -1.269 -1.193 1.00 0.00 H new ATOM 30 N ASN A 3 2.600 3.743 1.552 1.00 0.00 N ATOM 31 CA ASN A 3 2.456 5.090 1.030 1.00 0.00 C ATOM 32 C ASN A 3 1.431 5.853 1.873 1.00 0.00 C ATOM 33 O ASN A 3 1.725 6.930 2.389 1.00 0.00 O ATOM 34 CB ASN A 3 1.957 5.071 -0.416 1.00 0.00 C ATOM 35 CG ASN A 3 3.115 5.259 -1.399 1.00 0.00 C ATOM 36 OD1 ASN A 3 3.347 4.453 -2.285 1.00 0.00 O ATOM 37 ND2 ASN A 3 3.826 6.363 -1.192 1.00 0.00 N ATOM 0 H ASN A 3 2.307 3.628 2.522 1.00 0.00 H new ATOM 0 HA ASN A 3 3.433 5.572 1.068 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.454 4.126 -0.618 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.221 5.862 -0.561 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.621 6.578 -1.794 1.00 0.00 H new ATOM 0 HD22 ASN A 3 3.577 6.995 -0.431 1.00 0.00 H new ATOM 43 N GLY A 4 0.251 5.263 1.987 1.00 0.00 N ATOM 44 CA GLY A 4 -0.819 5.873 2.758 1.00 0.00 C ATOM 45 C GLY A 4 -1.866 6.506 1.839 1.00 0.00 C ATOM 46 O GLY A 4 -2.565 7.438 2.237 1.00 0.00 O ATOM 0 H GLY A 4 0.012 4.369 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.292 5.121 3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.406 6.632 3.422 1.00 0.00 H new ATOM 50 N ASP A 5 -1.942 5.975 0.627 1.00 0.00 N ATOM 51 CA ASP A 5 -2.892 6.476 -0.352 1.00 0.00 C ATOM 52 C ASP A 5 -3.357 5.322 -1.242 1.00 0.00 C ATOM 53 O ASP A 5 -3.640 5.521 -2.423 1.00 0.00 O ATOM 54 CB ASP A 5 -2.251 7.538 -1.248 1.00 0.00 C ATOM 55 CG ASP A 5 -1.185 7.012 -2.211 1.00 0.00 C ATOM 56 OD1 ASP A 5 -1.588 6.477 -3.266 1.00 0.00 O ATOM 57 OD2 ASP A 5 0.009 7.157 -1.870 1.00 0.00 O ATOM 0 H ASP A 5 -1.361 5.203 0.301 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.730 6.918 0.186 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.035 8.024 -1.828 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.802 8.303 -0.615 1.00 0.00 H new ATOM 61 N GLY A 6 -3.420 4.143 -0.642 1.00 0.00 N ATOM 62 CA GLY A 6 -3.846 2.957 -1.367 1.00 0.00 C ATOM 63 C GLY A 6 -3.814 1.723 -0.464 1.00 0.00 C ATOM 64 O GLY A 6 -2.755 1.137 -0.243 1.00 0.00 O ATOM 0 H GLY A 6 -3.184 3.983 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.855 3.104 -1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.196 2.799 -2.228 1.00 0.00 H new ATOM 68 N GLU A 7 -4.989 1.362 0.033 1.00 0.00 N ATOM 69 CA GLU A 7 -5.110 0.208 0.907 1.00 0.00 C ATOM 70 C GLU A 7 -4.104 -0.872 0.501 1.00 0.00 C ATOM 71 O GLU A 7 -3.752 -0.989 -0.671 1.00 0.00 O ATOM 72 CB GLU A 7 -6.538 -0.341 0.897 1.00 0.00 C ATOM 73 CG GLU A 7 -6.944 -0.786 -0.509 1.00 0.00 C ATOM 74 CD GLU A 7 -8.343 -1.405 -0.506 1.00 0.00 C ATOM 75 OE1 GLU A 7 -8.746 -1.891 0.574 1.00 0.00 O ATOM 76 OE2 GLU A 7 -8.978 -1.378 -1.582 1.00 0.00 O ATOM 0 H GLU A 7 -5.866 1.849 -0.154 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.885 0.523 1.926 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.612 -1.183 1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -7.228 0.424 1.254 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.922 0.069 -1.185 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -6.223 -1.510 -0.887 1.00 0.00 H new ATOM 81 N VAL A 8 -3.671 -1.635 1.494 1.00 0.00 N ATOM 82 CA VAL A 8 -2.713 -2.700 1.256 1.00 0.00 C ATOM 83 C VAL A 8 -1.802 -2.310 0.090 1.00 0.00 C ATOM 84 O VAL A 8 -1.590 -3.101 -0.828 1.00 0.00 O ATOM 85 CB VAL A 8 -3.449 -4.022 1.024 1.00 0.00 C ATOM 86 CG1 VAL A 8 -3.956 -4.121 -0.416 1.00 0.00 C ATOM 87 CG2 VAL A 8 -2.557 -5.215 1.374 1.00 0.00 C ATOM 0 H VAL A 8 -3.966 -1.536 2.465 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.078 -2.845 2.130 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.314 -4.045 1.687 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.475 -5.069 -0.555 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.643 -3.299 -0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.112 -4.066 -1.104 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.104 -6.142 1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.664 -5.198 0.749 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.266 -5.157 2.423 1.00 0.00 H new ATOM 97 N SER A 9 -1.287 -1.092 0.164 1.00 0.00 N ATOM 98 CA SER A 9 -0.405 -0.588 -0.874 1.00 0.00 C ATOM 99 C SER A 9 0.881 -1.417 -0.915 1.00 0.00 C ATOM 100 O SER A 9 1.932 -0.962 -0.467 1.00 0.00 O ATOM 101 CB SER A 9 -0.076 0.889 -0.647 1.00 0.00 C ATOM 102 OG SER A 9 -0.570 1.361 0.603 1.00 0.00 O ATOM 0 H SER A 9 -1.464 -0.439 0.927 1.00 0.00 H new ATOM 0 HA SER A 9 -0.918 -0.676 -1.832 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.004 1.030 -0.686 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.504 1.484 -1.454 1.00 0.00 H new ATOM 0 HG SER A 9 -0.658 2.337 0.573 1.00 0.00 H new ATOM 107 N PHE A 10 0.754 -2.619 -1.457 1.00 0.00 N ATOM 108 CA PHE A 10 1.892 -3.516 -1.562 1.00 0.00 C ATOM 109 C PHE A 10 2.465 -3.841 -0.182 1.00 0.00 C ATOM 110 O PHE A 10 3.561 -4.387 -0.073 1.00 0.00 O ATOM 111 CB PHE A 10 2.958 -2.791 -2.386 1.00 0.00 C ATOM 112 CG PHE A 10 2.946 -3.150 -3.874 1.00 0.00 C ATOM 113 CD1 PHE A 10 3.396 -4.366 -4.284 1.00 0.00 C ATOM 114 CD2 PHE A 10 2.485 -2.252 -4.786 1.00 0.00 C ATOM 115 CE1 PHE A 10 3.385 -4.699 -5.664 1.00 0.00 C ATOM 116 CE2 PHE A 10 2.475 -2.586 -6.167 1.00 0.00 C ATOM 117 CZ PHE A 10 2.925 -3.801 -6.576 1.00 0.00 C ATOM 0 H PHE A 10 -0.120 -2.993 -1.828 1.00 0.00 H new ATOM 0 HA PHE A 10 1.585 -4.453 -2.027 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.814 -1.716 -2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.940 -3.023 -1.975 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.762 -5.079 -3.560 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.127 -1.286 -4.461 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.742 -5.665 -5.989 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.110 -1.874 -6.892 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.917 -4.054 -7.626 1.00 0.00 H new ATOM 126 N GLU A 11 1.698 -3.489 0.840 1.00 0.00 N ATOM 127 CA GLU A 11 2.115 -3.737 2.209 1.00 0.00 C ATOM 128 C GLU A 11 0.893 -3.899 3.116 1.00 0.00 C ATOM 129 O GLU A 11 -0.238 -3.964 2.634 1.00 0.00 O ATOM 130 CB GLU A 11 3.028 -2.617 2.714 1.00 0.00 C ATOM 131 CG GLU A 11 4.371 -2.634 1.984 1.00 0.00 C ATOM 132 CD GLU A 11 5.141 -3.923 2.280 1.00 0.00 C ATOM 133 OE1 GLU A 11 5.338 -4.204 3.481 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.515 -4.599 1.297 1.00 0.00 O ATOM 0 H GLU A 11 0.790 -3.034 0.747 1.00 0.00 H new ATOM 0 HA GLU A 11 2.685 -4.666 2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.542 -1.653 2.567 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.191 -2.731 3.786 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.206 -2.543 0.910 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.966 -1.773 2.289 1.00 0.00 H new ATOM 139 N GLU A 12 1.161 -3.960 4.412 1.00 0.00 N ATOM 140 CA GLU A 12 0.098 -4.113 5.390 1.00 0.00 C ATOM 141 C GLU A 12 0.678 -4.514 6.747 1.00 0.00 C ATOM 142 O GLU A 12 1.122 -3.660 7.513 1.00 0.00 O ATOM 143 CB GLU A 12 -0.941 -5.131 4.915 1.00 0.00 C ATOM 144 CG GLU A 12 -2.292 -4.459 4.663 1.00 0.00 C ATOM 145 CD GLU A 12 -2.919 -3.978 5.973 1.00 0.00 C ATOM 146 OE1 GLU A 12 -2.743 -4.693 6.982 1.00 0.00 O ATOM 147 OE2 GLU A 12 -3.559 -2.904 5.934 1.00 0.00 O ATOM 0 H GLU A 12 2.100 -3.906 4.808 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.406 -3.153 5.502 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.593 -5.611 4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.055 -5.916 5.663 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.161 -3.614 3.987 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.965 -5.161 4.170 1.00 0.00 H new TER 152 GLU A 12