USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 61 hydrogens (2 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 GLY N :NH3+ -122:sc= 0.114 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.068 0.727 8.401 1.00 0.00 N ATOM 2 CA GLY A 1 0.429 0.123 7.244 1.00 0.00 C ATOM 3 C GLY A 1 1.328 0.219 6.010 1.00 0.00 C ATOM 4 O GLY A 1 2.483 0.633 6.108 1.00 0.00 O ATOM 0 H1 GLY A 1 1.149 0.021 9.161 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.016 1.063 8.138 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.496 1.529 8.734 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.203 -0.923 7.453 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.520 0.621 7.047 1.00 0.00 H new ATOM 8 N GLY A 2 0.764 -0.169 4.875 1.00 0.00 N ATOM 9 CA GLY A 2 1.501 -0.132 3.622 1.00 0.00 C ATOM 10 C GLY A 2 1.976 -1.530 3.224 1.00 0.00 C ATOM 11 O GLY A 2 3.176 -1.768 3.091 1.00 0.00 O ATOM 0 H GLY A 2 -0.194 -0.510 4.797 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.868 0.278 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.359 0.533 3.720 1.00 0.00 H new ATOM 15 N SER A 3 1.011 -2.420 3.046 1.00 0.00 N ATOM 16 CA SER A 3 1.316 -3.789 2.665 1.00 0.00 C ATOM 17 C SER A 3 1.966 -3.815 1.281 1.00 0.00 C ATOM 18 O SER A 3 2.983 -4.477 1.080 1.00 0.00 O ATOM 19 CB SER A 3 0.056 -4.658 2.678 1.00 0.00 C ATOM 20 OG SER A 3 0.311 -5.974 2.193 1.00 0.00 O ATOM 0 H SER A 3 0.017 -2.220 3.159 1.00 0.00 H new ATOM 0 HA SER A 3 2.015 -4.199 3.394 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.335 -4.715 3.694 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.715 -4.189 2.066 1.00 0.00 H new ATOM 0 HG SER A 3 -0.517 -6.498 2.218 1.00 0.00 H new ATOM 26 N LEU A 4 1.350 -3.088 0.360 1.00 0.00 N ATOM 27 CA LEU A 4 1.856 -3.019 -1.001 1.00 0.00 C ATOM 28 C LEU A 4 3.163 -2.224 -1.015 1.00 0.00 C ATOM 29 O LEU A 4 4.190 -2.720 -1.474 1.00 0.00 O ATOM 30 CB LEU A 4 0.786 -2.461 -1.942 1.00 0.00 C ATOM 31 CG LEU A 4 -0.399 -3.384 -2.234 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.700 -2.588 -2.347 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.138 -4.235 -3.478 1.00 0.00 C ATOM 0 H LEU A 4 0.505 -2.542 0.529 1.00 0.00 H new ATOM 0 HA LEU A 4 2.086 -4.017 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.402 -1.534 -1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.262 -2.203 -2.888 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.513 -4.069 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.526 -3.268 -2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.888 -2.064 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.614 -1.864 -3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.996 -4.882 -3.663 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.018 -3.584 -4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.750 -4.847 -3.321 1.00 0.00 H new ATOM 45 N TYR A 5 3.082 -1.003 -0.507 1.00 0.00 N ATOM 46 CA TYR A 5 4.245 -0.134 -0.455 1.00 0.00 C ATOM 47 C TYR A 5 4.193 0.780 0.770 1.00 0.00 C ATOM 48 O TYR A 5 5.031 0.673 1.665 1.00 0.00 O ATOM 49 CB TYR A 5 4.186 0.725 -1.720 1.00 0.00 C ATOM 50 CG TYR A 5 3.063 0.336 -2.685 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.746 0.431 -2.283 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.368 -0.107 -3.955 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.690 0.064 -3.190 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.311 -0.473 -4.862 1.00 0.00 C ATOM 55 CZ TYR A 5 1.024 -0.368 -4.436 1.00 0.00 C ATOM 56 OH TYR A 5 0.025 -0.713 -5.292 1.00 0.00 O ATOM 0 H TYR A 5 2.228 -0.595 -0.127 1.00 0.00 H new ATOM 0 HA TYR A 5 5.160 -0.722 -0.391 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.059 1.769 -1.432 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.141 0.652 -2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.508 0.780 -1.289 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.399 -0.179 -4.269 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.345 0.130 -2.888 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.536 -0.823 -5.859 1.00 0.00 H new ATOM 0 HH TYR A 5 0.411 -1.002 -6.145 1.00 0.00 H new ATOM 66 N SER A 6 3.201 1.658 0.772 1.00 0.00 N ATOM 67 CA SER A 6 3.029 2.590 1.873 1.00 0.00 C ATOM 68 C SER A 6 1.541 2.758 2.189 1.00 0.00 C ATOM 69 O SER A 6 1.159 2.870 3.353 1.00 0.00 O ATOM 70 CB SER A 6 3.658 3.947 1.550 1.00 0.00 C ATOM 71 OG SER A 6 3.807 4.757 2.712 1.00 0.00 O ATOM 0 H SER A 6 2.508 1.744 0.028 1.00 0.00 H new ATOM 0 HA SER A 6 3.537 2.183 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.633 3.794 1.088 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.038 4.469 0.821 1.00 0.00 H new ATOM 0 HG SER A 6 4.213 5.614 2.464 1.00 0.00 H new ATOM 77 N PHE A 7 0.741 2.769 1.133 1.00 0.00 N ATOM 78 CA PHE A 7 -0.696 2.921 1.283 1.00 0.00 C ATOM 79 C PHE A 7 -1.316 1.671 1.912 1.00 0.00 C ATOM 80 O PHE A 7 -2.130 1.773 2.828 1.00 0.00 O ATOM 81 CB PHE A 7 -1.275 3.112 -0.120 1.00 0.00 C ATOM 82 CG PHE A 7 -0.283 3.696 -1.128 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.386 4.843 -0.837 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.071 3.068 -2.316 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.307 5.385 -1.772 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.849 3.610 -3.251 1.00 0.00 C ATOM 87 CZ PHE A 7 1.519 4.757 -2.960 1.00 0.00 C ATOM 0 H PHE A 7 1.061 2.675 0.169 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.915 3.769 1.932 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.629 2.150 -0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.143 3.769 -0.058 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.217 5.342 0.106 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.603 2.157 -2.548 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.839 6.296 -1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.017 3.111 -4.194 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.219 5.169 -3.672 1.00 0.00 H new ATOM 97 N GLY A 8 -0.906 0.522 1.395 1.00 0.00 N ATOM 98 CA GLY A 8 -1.411 -0.745 1.894 1.00 0.00 C ATOM 99 C GLY A 8 -2.861 -0.967 1.459 1.00 0.00 C ATOM 100 O GLY A 8 -3.740 -1.171 2.295 1.00 0.00 O ATOM 0 H GLY A 8 -0.230 0.442 0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.788 -1.560 1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.347 -0.763 2.982 1.00 0.00 H new ATOM 104 N LEU A 9 -3.066 -0.921 0.151 1.00 0.00 N ATOM 105 CA LEU A 9 -4.395 -1.115 -0.406 1.00 0.00 C ATOM 106 C LEU A 9 -4.841 -2.557 -0.157 1.00 0.00 C ATOM 107 O LEU A 9 -4.602 -3.435 -0.984 1.00 0.00 O ATOM 108 CB LEU A 9 -4.422 -0.707 -1.879 1.00 0.00 C ATOM 109 CG LEU A 9 -4.076 0.754 -2.179 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.330 1.638 -0.957 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.640 0.882 -2.692 1.00 0.00 C ATOM 0 H LEU A 9 -2.335 -0.752 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.117 -0.468 0.092 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.725 -1.344 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.417 -0.912 -2.274 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.734 1.106 -2.973 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.076 2.671 -1.196 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.382 1.578 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.713 1.296 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.419 1.929 -2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.949 0.507 -1.937 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.527 0.301 -3.607 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.484 -2.755 0.985 1.00 0.00 N TER 126 NH2 A 10