USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.354 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -3.44! C(o=-3.4!,f=-4.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.959 0.851 1.900 1.00 0.00 N ATOM 2 CA SER A 1 3.516 -0.425 1.469 1.00 0.00 C ATOM 3 C SER A 1 3.051 -1.549 2.386 1.00 0.00 C ATOM 4 O SER A 1 2.515 -1.300 3.467 1.00 0.00 O ATOM 5 CB SER A 1 5.041 -0.360 1.484 1.00 0.00 C ATOM 6 OG SER A 1 5.495 -0.284 2.830 1.00 0.00 O ATOM 0 H3 SER A 1 3.287 1.605 1.264 1.00 0.00 H new ATOM 0 HA SER A 1 3.168 -0.626 0.456 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.459 -1.241 0.996 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.385 0.509 0.922 1.00 0.00 H new ATOM 0 HG SER A 1 6.474 -0.244 2.843 1.00 0.00 H new ATOM 12 N LEU A 2 3.268 -2.786 1.947 1.00 0.00 N ATOM 13 CA LEU A 2 2.880 -3.957 2.729 1.00 0.00 C ATOM 14 C LEU A 2 1.555 -3.726 3.453 1.00 0.00 C ATOM 15 O LEU A 2 1.529 -3.442 4.651 1.00 0.00 O ATOM 16 CB LEU A 2 3.978 -4.283 3.747 1.00 0.00 C ATOM 17 CG LEU A 2 5.121 -5.024 3.050 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.770 -4.113 2.002 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.161 -5.427 4.092 1.00 0.00 C ATOM 0 H LEU A 2 3.710 -3.004 1.054 1.00 0.00 H new ATOM 0 HA LEU A 2 2.750 -4.796 2.046 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.350 -3.365 4.202 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.571 -4.895 4.552 1.00 0.00 H new ATOM 0 HG LEU A 2 4.731 -5.913 2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.583 -4.647 1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.025 -3.823 1.261 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.164 -3.221 2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.979 -5.956 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.548 -4.535 4.584 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.699 -6.079 4.834 1.00 0.00 H new ATOM 31 N GLY A 3 0.462 -3.849 2.714 1.00 0.00 N ATOM 32 CA GLY A 3 -0.867 -3.654 3.285 1.00 0.00 C ATOM 33 C GLY A 3 -1.932 -4.348 2.443 1.00 0.00 C ATOM 34 O GLY A 3 -1.653 -4.837 1.350 1.00 0.00 O ATOM 0 H GLY A 3 0.466 -4.082 1.721 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.891 -4.046 4.302 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.086 -2.588 3.349 1.00 0.00 H new ATOM 38 N SER A 4 -3.154 -4.399 2.966 1.00 0.00 N ATOM 39 CA SER A 4 -4.257 -5.047 2.256 1.00 0.00 C ATOM 40 C SER A 4 -4.965 -4.056 1.336 1.00 0.00 C ATOM 41 O SER A 4 -5.348 -4.391 0.217 1.00 0.00 O ATOM 42 CB SER A 4 -5.261 -5.608 3.268 1.00 0.00 C ATOM 43 OG SER A 4 -6.024 -6.636 2.651 1.00 0.00 O ATOM 0 H SER A 4 -3.406 -4.003 3.872 1.00 0.00 H new ATOM 0 HA SER A 4 -3.850 -5.857 1.650 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.736 -6.001 4.139 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.918 -4.815 3.624 1.00 0.00 H new ATOM 0 HG SER A 4 -6.667 -6.998 3.296 1.00 0.00 H new ATOM 49 N SER A 5 -5.147 -2.838 1.832 1.00 0.00 N ATOM 50 CA SER A 5 -5.829 -1.797 1.064 1.00 0.00 C ATOM 51 C SER A 5 -5.407 -1.831 -0.416 1.00 0.00 C ATOM 52 O SER A 5 -4.245 -2.098 -0.724 1.00 0.00 O ATOM 53 CB SER A 5 -5.519 -0.419 1.668 1.00 0.00 C ATOM 54 OG SER A 5 -6.643 0.432 1.489 1.00 0.00 O ATOM 0 H SER A 5 -4.835 -2.545 2.758 1.00 0.00 H new ATOM 0 HA SER A 5 -6.902 -1.983 1.113 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.287 -0.517 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.641 0.013 1.188 1.00 0.00 H new ATOM 0 HG SER A 5 -6.451 1.312 1.874 1.00 0.00 H new ATOM 60 N PRO A 6 -6.312 -1.561 -1.336 1.00 0.00 N ATOM 61 CA PRO A 6 -5.992 -1.560 -2.799 1.00 0.00 C ATOM 62 C PRO A 6 -5.132 -0.357 -3.193 1.00 0.00 C ATOM 63 O PRO A 6 -4.583 -0.306 -4.295 1.00 0.00 O ATOM 64 CB PRO A 6 -7.371 -1.499 -3.472 1.00 0.00 C ATOM 65 CG PRO A 6 -8.249 -0.812 -2.478 1.00 0.00 C ATOM 66 CD PRO A 6 -7.731 -1.228 -1.099 1.00 0.00 C ATOM 0 HA PRO A 6 -5.411 -2.433 -3.096 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.329 -0.947 -4.411 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.742 -2.497 -3.705 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.205 0.270 -2.601 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.290 -1.106 -2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.836 -0.422 -0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.282 -2.083 -0.707 1.00 0.00 H new ATOM 74 N TYR A 7 -5.030 0.613 -2.288 1.00 0.00 N ATOM 75 CA TYR A 7 -4.247 1.819 -2.546 1.00 0.00 C ATOM 76 C TYR A 7 -2.800 1.611 -2.129 1.00 0.00 C ATOM 77 O TYR A 7 -2.491 0.700 -1.368 1.00 0.00 O ATOM 78 CB TYR A 7 -4.834 2.996 -1.764 1.00 0.00 C ATOM 79 CG TYR A 7 -6.241 3.256 -2.239 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.306 2.549 -1.671 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.481 4.197 -3.246 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.614 2.782 -2.109 1.00 0.00 C ATOM 83 CE2 TYR A 7 -7.790 4.431 -3.685 1.00 0.00 C ATOM 84 CZ TYR A 7 -8.855 3.723 -3.119 1.00 0.00 C ATOM 85 OH TYR A 7 -10.145 3.952 -3.551 1.00 0.00 O ATOM 0 H TYR A 7 -5.478 0.588 -1.372 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.283 2.033 -3.614 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.833 2.775 -0.697 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.220 3.885 -1.906 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.118 1.823 -0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.658 4.742 -3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.437 2.238 -1.669 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.977 5.158 -4.461 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.138 4.634 -4.254 1.00 0.00 H new ATOM 95 N ASN A 8 -1.916 2.462 -2.639 1.00 0.00 N ATOM 96 CA ASN A 8 -0.493 2.374 -2.320 1.00 0.00 C ATOM 97 C ASN A 8 -0.137 3.367 -1.222 1.00 0.00 C ATOM 98 O ASN A 8 -0.822 4.371 -1.031 1.00 0.00 O ATOM 99 CB ASN A 8 0.347 2.680 -3.561 1.00 0.00 C ATOM 100 CG ASN A 8 0.240 1.535 -4.562 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.176 0.432 -4.204 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.596 1.729 -5.801 1.00 0.00 N ATOM 0 H ASN A 8 -2.159 3.221 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.281 1.361 -1.977 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.006 3.608 -4.020 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.389 2.829 -3.277 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.530 0.967 -6.476 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.940 2.643 -6.096 1.00 0.00 H new ATOM 109 N ASP A 9 0.943 3.076 -0.507 1.00 0.00 N ATOM 110 CA ASP A 9 1.397 3.946 0.571 1.00 0.00 C ATOM 111 C ASP A 9 2.328 5.014 0.003 1.00 0.00 C ATOM 112 O ASP A 9 1.868 6.015 -0.550 1.00 0.00 O ATOM 113 CB ASP A 9 2.119 3.110 1.652 1.00 0.00 C ATOM 114 CG ASP A 9 2.715 1.843 1.046 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.941 1.761 -0.163 1.00 0.00 O ATOM 0 H ASP A 9 1.519 2.247 -0.653 1.00 0.00 H new ATOM 0 HA ASP A 9 0.540 4.436 1.032 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.908 3.705 2.112 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.417 2.845 2.443 1.00 0.00 H new ATOM 120 N ILE A 10 3.632 4.797 0.134 1.00 0.00 N ATOM 121 CA ILE A 10 4.623 5.745 -0.375 1.00 0.00 C ATOM 122 C ILE A 10 5.652 5.027 -1.247 1.00 0.00 C ATOM 123 O ILE A 10 6.338 5.658 -2.051 1.00 0.00 O ATOM 124 CB ILE A 10 5.324 6.441 0.800 1.00 0.00 C ATOM 125 CG1 ILE A 10 5.542 5.429 1.933 1.00 0.00 C ATOM 126 CG2 ILE A 10 4.460 7.601 1.310 1.00 0.00 C ATOM 127 CD1 ILE A 10 6.605 5.954 2.900 1.00 0.00 C ATOM 0 H ILE A 10 4.030 3.974 0.588 1.00 0.00 H new ATOM 0 HA ILE A 10 4.114 6.492 -0.985 1.00 0.00 H new ATOM 0 HB ILE A 10 6.285 6.831 0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.606 5.258 2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.854 4.470 1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.963 8.090 2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.306 8.321 0.506 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.496 7.217 1.643 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.756 5.232 3.702 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.543 6.102 2.364 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.275 6.903 3.323 1.00 0.00 H new ATOM 139 N LEU A 11 5.759 3.709 -1.090 1.00 0.00 N ATOM 140 CA LEU A 11 6.720 2.940 -1.885 1.00 0.00 C ATOM 141 C LEU A 11 6.060 2.423 -3.157 1.00 0.00 C ATOM 142 O LEU A 11 6.719 1.833 -4.015 1.00 0.00 O ATOM 143 CB LEU A 11 7.262 1.757 -1.080 1.00 0.00 C ATOM 144 CG LEU A 11 7.639 2.210 0.334 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.396 1.085 1.043 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.528 3.458 0.268 1.00 0.00 C ATOM 0 H LEU A 11 5.205 3.158 -0.434 1.00 0.00 H new ATOM 0 HA LEU A 11 7.546 3.601 -2.148 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.512 0.968 -1.029 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.134 1.336 -1.580 1.00 0.00 H new ATOM 0 HG LEU A 11 6.730 2.448 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.665 1.406 2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.762 0.200 1.101 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.301 0.847 0.484 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.790 3.772 1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.437 3.228 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.989 4.262 -0.233 1.00 0.00 H new ATOM 158 N GLY A 12 4.753 2.646 -3.272 1.00 0.00 N ATOM 159 CA GLY A 12 4.003 2.201 -4.443 1.00 0.00 C ATOM 160 C GLY A 12 3.358 0.842 -4.181 1.00 0.00 C ATOM 161 O GLY A 12 2.547 0.362 -4.975 1.00 0.00 O ATOM 0 H GLY A 12 4.193 3.131 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.234 2.933 -4.690 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.668 2.135 -5.304 1.00 0.00 H new ATOM 165 N TYR A 13 3.726 0.232 -3.057 1.00 0.00 N ATOM 166 CA TYR A 13 3.187 -1.073 -2.677 1.00 0.00 C ATOM 167 C TYR A 13 1.869 -0.899 -1.922 1.00 0.00 C ATOM 168 O TYR A 13 1.634 0.133 -1.292 1.00 0.00 O ATOM 169 CB TYR A 13 4.214 -1.817 -1.792 1.00 0.00 C ATOM 170 CG TYR A 13 5.137 -2.652 -2.657 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.090 -2.025 -3.466 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.035 -4.050 -2.650 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.942 -2.793 -4.269 1.00 0.00 C ATOM 174 CE2 TYR A 13 5.886 -4.818 -3.452 1.00 0.00 C ATOM 175 CZ TYR A 13 6.840 -4.190 -4.262 1.00 0.00 C ATOM 176 OH TYR A 13 7.677 -4.947 -5.057 1.00 0.00 O ATOM 0 H TYR A 13 4.396 0.620 -2.393 1.00 0.00 H new ATOM 0 HA TYR A 13 2.997 -1.659 -3.576 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.795 -1.099 -1.214 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.695 -2.456 -1.078 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.169 -0.948 -3.471 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.299 -4.534 -2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.678 -2.308 -4.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.807 -5.895 -3.446 1.00 0.00 H new ATOM 0 HH TYR A 13 7.475 -5.898 -4.932 1.00 0.00 H new ATOM 186 N PRO A 14 1.020 -1.890 -1.975 1.00 0.00 N ATOM 187 CA PRO A 14 -0.296 -1.865 -1.288 1.00 0.00 C ATOM 188 C PRO A 14 -0.220 -1.165 0.072 1.00 0.00 C ATOM 189 O PRO A 14 0.764 -1.296 0.798 1.00 0.00 O ATOM 190 CB PRO A 14 -0.644 -3.353 -1.146 1.00 0.00 C ATOM 191 CG PRO A 14 0.082 -4.048 -2.269 1.00 0.00 C ATOM 192 CD PRO A 14 1.224 -3.143 -2.715 1.00 0.00 C ATOM 0 HA PRO A 14 -1.050 -1.302 -1.839 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.328 -3.739 -0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.720 -3.512 -1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.466 -5.012 -1.937 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.597 -4.244 -3.099 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.193 -3.586 -2.484 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.199 -2.975 -3.792 1.00 0.00 H new ATOM 200 N ALA A 15 -1.266 -0.405 0.389 1.00 0.00 N ATOM 201 CA ALA A 15 -1.330 0.342 1.644 1.00 0.00 C ATOM 202 C ALA A 15 -2.177 -0.403 2.673 1.00 0.00 C ATOM 203 O ALA A 15 -3.036 -1.210 2.321 1.00 0.00 O ATOM 204 CB ALA A 15 -1.927 1.735 1.376 1.00 0.00 C ATOM 0 H ALA A 15 -2.084 -0.290 -0.209 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.322 0.447 2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.976 2.295 2.310 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.298 2.270 0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.930 1.628 0.964 1.00 0.00 H new ATOM 210 N LEU A 16 -1.916 -0.132 3.952 1.00 0.00 N ATOM 211 CA LEU A 16 -2.644 -0.778 5.046 1.00 0.00 C ATOM 212 C LEU A 16 -3.547 0.229 5.755 1.00 0.00 C ATOM 213 O LEU A 16 -3.501 0.363 6.976 1.00 0.00 O ATOM 214 CB LEU A 16 -1.658 -1.383 6.059 1.00 0.00 C ATOM 215 CG LEU A 16 -0.647 -0.313 6.546 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.252 -0.586 8.003 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.620 -0.353 5.675 1.00 0.00 C ATOM 0 H LEU A 16 -1.204 0.532 4.257 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.259 -1.573 4.623 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.206 -1.787 6.910 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.123 -2.215 5.601 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.118 0.667 6.470 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.458 0.171 8.335 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.141 -0.552 8.633 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.207 -1.572 8.077 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.325 0.402 6.024 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.079 -1.339 5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.355 -0.150 4.637 1.00 0.00 H new