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+ -129:sc= 0.0762 (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 -0.430 -0.405 7.948 1.00 0.00 N ATOM 2 CA GLY A 1 0.642 0.251 7.217 1.00 0.00 C ATOM 3 C GLY A 1 0.501 0.018 5.712 1.00 0.00 C ATOM 4 O GLY A 1 -0.585 -0.290 5.226 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.875 0.276 8.596 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.141 -0.760 7.277 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.042 -1.200 8.494 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.628 1.321 7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.605 -0.128 7.559 1.00 0.00 H new ATOM 8 N GLY A 2 1.616 0.177 5.014 1.00 0.00 N ATOM 9 CA GLY A 2 1.632 -0.012 3.574 1.00 0.00 C ATOM 10 C GLY A 2 2.093 -1.424 3.210 1.00 0.00 C ATOM 11 O GLY A 2 3.288 -1.668 3.045 1.00 0.00 O ATOM 0 H GLY A 2 2.516 0.435 5.420 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.635 0.164 3.170 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.296 0.721 3.115 1.00 0.00 H new ATOM 15 N SER A 3 1.122 -2.319 3.097 1.00 0.00 N ATOM 16 CA SER A 3 1.414 -3.701 2.756 1.00 0.00 C ATOM 17 C SER A 3 2.016 -3.778 1.352 1.00 0.00 C ATOM 18 O SER A 3 3.024 -4.450 1.140 1.00 0.00 O ATOM 19 CB SER A 3 0.155 -4.566 2.842 1.00 0.00 C ATOM 20 OG SER A 3 0.209 -5.481 3.933 1.00 0.00 O ATOM 0 H SER A 3 0.133 -2.114 3.236 1.00 0.00 H new ATOM 0 HA SER A 3 2.137 -4.086 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.719 -3.924 2.950 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.031 -5.119 1.911 1.00 0.00 H new ATOM 0 HG SER A 3 -0.614 -6.013 3.954 1.00 0.00 H new ATOM 26 N LEU A 4 1.372 -3.080 0.427 1.00 0.00 N ATOM 27 CA LEU A 4 1.832 -3.061 -0.951 1.00 0.00 C ATOM 28 C LEU A 4 3.141 -2.275 -1.037 1.00 0.00 C ATOM 29 O LEU A 4 4.149 -2.790 -1.517 1.00 0.00 O ATOM 30 CB LEU A 4 0.733 -2.529 -1.874 1.00 0.00 C ATOM 31 CG LEU A 4 -0.456 -3.462 -2.108 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.764 -2.672 -2.189 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.235 -4.334 -3.346 1.00 0.00 C ATOM 0 H LEU A 4 0.536 -2.524 0.605 1.00 0.00 H new ATOM 0 HA LEU A 4 2.045 -4.073 -1.296 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.359 -1.593 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.180 -2.293 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.537 -4.133 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.594 -3.359 -2.356 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.922 -2.132 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.709 -1.962 -3.014 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.095 -4.988 -3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.113 -3.697 -4.222 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.661 -4.939 -3.210 1.00 0.00 H new ATOM 45 N TYR A 5 3.085 -1.038 -0.563 1.00 0.00 N ATOM 46 CA TYR A 5 4.253 -0.176 -0.579 1.00 0.00 C ATOM 47 C TYR A 5 4.254 0.771 0.623 1.00 0.00 C ATOM 48 O TYR A 5 5.122 0.681 1.489 1.00 0.00 O ATOM 49 CB TYR A 5 4.151 0.649 -1.864 1.00 0.00 C ATOM 50 CG TYR A 5 2.986 0.246 -2.770 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.686 0.363 -2.317 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.234 -0.233 -4.040 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.591 -0.016 -3.171 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.137 -0.612 -4.894 1.00 0.00 C ATOM 55 CZ TYR A 5 0.869 -0.485 -4.417 1.00 0.00 C ATOM 56 OH TYR A 5 -0.166 -0.843 -5.222 1.00 0.00 O ATOM 0 H TYR A 5 2.247 -0.613 -0.165 1.00 0.00 H new ATOM 0 HA TYR A 5 5.167 -0.768 -0.534 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.046 1.702 -1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.082 0.551 -2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.492 0.738 -1.323 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.250 -0.324 -4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.430 0.070 -2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.317 -0.988 -5.890 1.00 0.00 H new ATOM 0 HH TYR A 5 0.182 -1.158 -6.082 1.00 0.00 H new ATOM 66 N SER A 6 3.270 1.658 0.637 1.00 0.00 N ATOM 67 CA SER A 6 3.145 2.620 1.717 1.00 0.00 C ATOM 68 C SER A 6 1.672 2.811 2.082 1.00 0.00 C ATOM 69 O SER A 6 1.334 2.962 3.255 1.00 0.00 O ATOM 70 CB SER A 6 3.775 3.962 1.337 1.00 0.00 C ATOM 71 OG SER A 6 3.507 4.972 2.305 1.00 0.00 O ATOM 0 H SER A 6 2.552 1.730 -0.083 1.00 0.00 H new ATOM 0 HA SER A 6 3.680 2.230 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.853 3.839 1.231 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.393 4.280 0.367 1.00 0.00 H new ATOM 0 HG SER A 6 3.927 5.812 2.026 1.00 0.00 H new ATOM 77 N PHE A 7 0.834 2.797 1.055 1.00 0.00 N ATOM 78 CA PHE A 7 -0.595 2.966 1.253 1.00 0.00 C ATOM 79 C PHE A 7 -1.202 1.740 1.937 1.00 0.00 C ATOM 80 O PHE A 7 -1.980 1.873 2.881 1.00 0.00 O ATOM 81 CB PHE A 7 -1.222 3.125 -0.134 1.00 0.00 C ATOM 82 CG PHE A 7 -0.262 3.670 -1.193 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.426 4.819 -0.960 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.097 3.005 -2.367 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.318 5.325 -1.942 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.795 3.510 -3.350 1.00 0.00 C ATOM 87 CZ PHE A 7 1.483 4.660 -3.117 1.00 0.00 C ATOM 0 H PHE A 7 1.118 2.671 0.083 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.784 3.832 1.887 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.599 2.157 -0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.080 3.792 -0.059 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.294 5.347 -0.027 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.644 2.093 -2.552 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.865 6.237 -1.756 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.927 2.981 -4.282 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.160 5.045 -3.865 1.00 0.00 H new ATOM 97 N GLY A 8 -0.826 0.573 1.434 1.00 0.00 N ATOM 98 CA GLY A 8 -1.324 -0.675 1.985 1.00 0.00 C ATOM 99 C GLY A 8 -2.793 -0.890 1.617 1.00 0.00 C ATOM 100 O GLY A 8 -3.644 -1.026 2.494 1.00 0.00 O ATOM 0 H GLY A 8 -0.182 0.466 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.726 -1.506 1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.215 -0.667 3.069 1.00 0.00 H new ATOM 104 N LEU A 9 -3.047 -0.912 0.316 1.00 0.00 N ATOM 105 CA LEU A 9 -4.399 -1.108 -0.180 1.00 0.00 C ATOM 106 C LEU A 9 -4.855 -2.532 0.145 1.00 0.00 C ATOM 107 O LEU A 9 -4.496 -3.477 -0.555 1.00 0.00 O ATOM 108 CB LEU A 9 -4.479 -0.759 -1.667 1.00 0.00 C ATOM 109 CG LEU A 9 -4.587 0.729 -2.003 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.515 1.447 -1.020 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.203 1.379 -2.064 1.00 0.00 C ATOM 0 H LEU A 9 -2.339 -0.797 -0.409 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.091 -0.430 0.320 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.594 -1.159 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.342 -1.271 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.031 0.824 -2.994 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.574 2.504 -1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.510 1.005 -1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.122 1.345 -0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.308 2.437 -2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.709 1.274 -1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.605 0.890 -2.833 1.00 0.00 H new HETATM 123 N NH2 A 10 -5.640 -2.640 1.207 1.00 0.00 N TER 126 NH2 A 10