USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 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 LEU N :NH3+ -156:sc= -0.0885 (180deg=-0.83) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 5.071 -3.424 -2.855 1.00 0.00 N ATOM 8 CA LEU A 1 5.577 -4.598 -2.159 1.00 0.00 C ATOM 9 C LEU A 1 4.421 -5.379 -1.551 1.00 0.00 C ATOM 10 O LEU A 1 4.421 -6.610 -1.544 1.00 0.00 O ATOM 11 CB LEU A 1 6.549 -4.176 -1.054 1.00 0.00 C ATOM 12 CG LEU A 1 7.831 -3.595 -1.671 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.661 -2.932 -0.568 1.00 0.00 C ATOM 14 CD2 LEU A 1 8.662 -4.706 -2.347 1.00 0.00 C ATOM 0 H1 LEU A 1 5.754 -3.130 -3.582 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.162 -3.653 -3.306 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.934 -2.649 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 1 6.102 -5.231 -2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.078 -3.434 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.794 -5.034 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 1 7.559 -2.859 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.573 -2.517 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.081 -2.133 -0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.921 -3.674 0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 1 9.565 -4.274 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 1 8.937 -5.457 -1.606 1.00 0.00 H new ATOM 0 HD23 LEU A 1 8.072 -5.173 -3.135 1.00 0.00 H new ATOM 26 N GLY A 2 3.437 -4.648 -1.026 1.00 0.00 N ATOM 27 CA GLY A 2 2.272 -5.263 -0.396 1.00 0.00 C ATOM 28 C GLY A 2 2.399 -5.184 1.113 1.00 0.00 C ATOM 29 O GLY A 2 1.486 -5.550 1.853 1.00 0.00 O ATOM 0 H GLY A 2 3.425 -3.628 -1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.363 -4.757 -0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.186 -6.304 -0.708 1.00 0.00 H new ATOM 33 N LEU A 3 3.548 -4.689 1.560 1.00 0.00 N ATOM 34 CA LEU A 3 3.818 -4.540 2.991 1.00 0.00 C ATOM 35 C LEU A 3 3.463 -3.131 3.452 1.00 0.00 C ATOM 36 O LEU A 3 3.517 -2.826 4.643 1.00 0.00 O ATOM 37 CB LEU A 3 5.296 -4.816 3.283 1.00 0.00 C ATOM 38 CG LEU A 3 5.654 -6.256 2.892 1.00 0.00 C ATOM 39 CD1 LEU A 3 7.157 -6.468 3.097 1.00 0.00 C ATOM 40 CD2 LEU A 3 4.867 -7.258 3.762 1.00 0.00 C ATOM 0 H LEU A 3 4.309 -4.383 0.954 1.00 0.00 H new ATOM 0 HA LEU A 3 3.205 -5.259 3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.921 -4.115 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.501 -4.657 4.342 1.00 0.00 H new ATOM 0 HG LEU A 3 5.393 -6.421 1.847 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.421 -7.489 2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.712 -5.768 2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.409 -6.298 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.131 -8.276 3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.116 -7.102 4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.798 -7.105 3.616 1.00 0.00 H new ATOM 52 N LEU A 4 3.095 -2.277 2.504 1.00 0.00 N ATOM 53 CA LEU A 4 2.727 -0.904 2.832 1.00 0.00 C ATOM 54 C LEU A 4 1.485 -0.899 3.719 1.00 0.00 C ATOM 55 O LEU A 4 1.391 -0.130 4.675 1.00 0.00 O ATOM 56 CB LEU A 4 2.444 -0.113 1.552 1.00 0.00 C ATOM 57 CG LEU A 4 3.740 0.089 0.753 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.391 0.663 -0.624 1.00 0.00 C ATOM 59 CD2 LEU A 4 4.689 1.056 1.492 1.00 0.00 C ATOM 0 H LEU A 4 3.043 -2.507 1.512 1.00 0.00 H new ATOM 0 HA LEU A 4 3.555 -0.436 3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.712 -0.643 0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.009 0.854 1.803 1.00 0.00 H new ATOM 0 HG LEU A 4 4.244 -0.871 0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.305 0.810 -1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.737 -0.031 -1.152 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.882 1.619 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.601 1.186 0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.199 2.021 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.938 0.645 2.470 1.00 0.00 H new ATOM 71 N SER A 5 0.536 -1.765 3.385 1.00 0.00 N ATOM 72 CA SER A 5 -0.705 -1.866 4.146 1.00 0.00 C ATOM 73 C SER A 5 -0.489 -2.656 5.433 1.00 0.00 C ATOM 74 O SER A 5 -1.403 -2.797 6.246 1.00 0.00 O ATOM 75 CB SER A 5 -1.776 -2.551 3.296 1.00 0.00 C ATOM 76 OG SER A 5 -2.147 -1.692 2.227 1.00 0.00 O ATOM 0 H SER A 5 0.601 -2.406 2.594 1.00 0.00 H new ATOM 0 HA SER A 5 -1.032 -0.860 4.408 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.397 -3.495 2.904 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.647 -2.786 3.908 1.00 0.00 H new ATOM 0 HG SER A 5 -2.832 -2.129 1.679 1.00 0.00 H new ATOM 82 N TYR A 6 0.722 -3.171 5.611 1.00 0.00 N ATOM 83 CA TYR A 6 1.045 -3.952 6.802 1.00 0.00 C ATOM 84 C TYR A 6 0.836 -3.108 8.056 1.00 0.00 C ATOM 85 O TYR A 6 0.249 -3.567 9.036 1.00 0.00 O ATOM 86 CB TYR A 6 2.503 -4.410 6.737 1.00 0.00 C ATOM 87 CG TYR A 6 2.786 -5.379 7.858 1.00 0.00 C ATOM 88 CD1 TYR A 6 3.180 -4.905 9.115 1.00 0.00 C ATOM 89 CD2 TYR A 6 2.658 -6.754 7.637 1.00 0.00 C ATOM 90 CE1 TYR A 6 3.447 -5.809 10.152 1.00 0.00 C ATOM 91 CE2 TYR A 6 2.924 -7.657 8.672 1.00 0.00 C ATOM 92 CZ TYR A 6 3.318 -7.187 9.930 1.00 0.00 C ATOM 93 OH TYR A 6 3.580 -8.076 10.951 1.00 0.00 O ATOM 0 H TYR A 6 1.493 -3.064 4.951 1.00 0.00 H new ATOM 0 HA TYR A 6 0.389 -4.821 6.842 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.702 -4.884 5.776 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.168 -3.549 6.812 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.278 -3.843 9.285 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.354 -7.119 6.667 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.752 -5.444 11.122 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.825 -8.719 8.500 1.00 0.00 H new ATOM 0 HH TYR A 6 3.442 -8.992 10.631 1.00 0.00 H new ATOM 103 N GLY A 7 1.324 -1.869 8.015 1.00 0.00 N ATOM 104 CA GLY A 7 1.196 -0.949 9.148 1.00 0.00 C ATOM 105 C GLY A 7 2.504 -0.200 9.386 1.00 0.00 C ATOM 106 O GLY A 7 2.846 0.123 10.523 1.00 0.00 O ATOM 0 H GLY A 7 1.812 -1.477 7.210 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.393 -0.237 8.956 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.921 -1.505 10.045 1.00 0.00 H new ATOM 110 N ALA A 8 3.230 0.071 8.305 1.00 0.00 N ATOM 111 CA ALA A 8 4.501 0.780 8.405 1.00 0.00 C ATOM 112 C ALA A 8 4.271 2.263 8.669 1.00 0.00 C ATOM 113 O ALA A 8 5.203 2.994 9.007 1.00 0.00 O ATOM 114 CB ALA A 8 5.297 0.606 7.112 1.00 0.00 C ATOM 0 H ALA A 8 2.962 -0.188 7.356 1.00 0.00 H new ATOM 0 HA ALA A 8 5.065 0.360 9.238 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.245 1.138 7.194 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.489 -0.454 6.943 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.726 1.009 6.276 1.00 0.00 H new ATOM 120 N GLY A 9 3.028 2.705 8.511 1.00 0.00 N ATOM 121 CA GLY A 9 2.691 4.109 8.732 1.00 0.00 C ATOM 122 C GLY A 9 1.396 4.474 8.018 1.00 0.00 C ATOM 123 O GLY A 9 1.222 5.606 7.567 1.00 0.00 O ATOM 0 H GLY A 9 2.242 2.118 8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.588 4.299 9.800 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.501 4.743 8.372 1.00 0.00 H new