USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=3 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+ 180:sc= 0 (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 1.974 -0.449 8.034 1.00 0.00 N ATOM 2 CA GLY A 1 1.697 0.802 7.350 1.00 0.00 C ATOM 3 C GLY A 1 2.000 0.689 5.855 1.00 0.00 C ATOM 4 O GLY A 1 3.060 1.116 5.399 1.00 0.00 O ATOM 0 H1 GLY A 1 1.760 -0.346 9.047 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.383 -1.204 7.631 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.978 -0.695 7.915 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.651 1.075 7.493 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.297 1.600 7.787 1.00 0.00 H new ATOM 8 N GLY A 2 1.053 0.110 5.132 1.00 0.00 N ATOM 9 CA GLY A 2 1.205 -0.065 3.698 1.00 0.00 C ATOM 10 C GLY A 2 1.726 -1.465 3.370 1.00 0.00 C ATOM 11 O GLY A 2 2.935 -1.686 3.323 1.00 0.00 O ATOM 0 H GLY A 2 0.176 -0.245 5.514 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.246 0.095 3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.894 0.684 3.307 1.00 0.00 H new ATOM 15 N SER A 3 0.788 -2.375 3.151 1.00 0.00 N ATOM 16 CA SER A 3 1.137 -3.748 2.828 1.00 0.00 C ATOM 17 C SER A 3 1.878 -3.798 1.490 1.00 0.00 C ATOM 18 O SER A 3 2.914 -4.451 1.375 1.00 0.00 O ATOM 19 CB SER A 3 -0.108 -4.636 2.779 1.00 0.00 C ATOM 20 OG SER A 3 0.102 -5.885 3.431 1.00 0.00 O ATOM 0 H SER A 3 -0.214 -2.188 3.191 1.00 0.00 H new ATOM 0 HA SER A 3 1.791 -4.129 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.943 -4.117 3.250 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.387 -4.812 1.740 1.00 0.00 H new ATOM 0 HG SER A 3 -0.716 -6.422 3.380 1.00 0.00 H new ATOM 26 N LEU A 4 1.317 -3.102 0.513 1.00 0.00 N ATOM 27 CA LEU A 4 1.912 -3.058 -0.812 1.00 0.00 C ATOM 28 C LEU A 4 3.209 -2.249 -0.758 1.00 0.00 C ATOM 29 O LEU A 4 4.269 -2.742 -1.141 1.00 0.00 O ATOM 30 CB LEU A 4 0.902 -2.535 -1.836 1.00 0.00 C ATOM 31 CG LEU A 4 -0.241 -3.486 -2.197 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.548 -2.719 -2.401 1.00 0.00 C ATOM 33 CD2 LEU A 4 0.120 -4.340 -3.415 1.00 0.00 C ATOM 0 H LEU A 4 0.456 -2.564 0.612 1.00 0.00 H new ATOM 0 HA LEU A 4 2.177 -4.062 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.471 -1.610 -1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.439 -2.281 -2.750 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.396 -4.168 -1.361 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.344 -3.418 -2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.808 -2.193 -1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.425 -1.998 -3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.709 -5.007 -3.650 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.318 -3.691 -4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.009 -4.931 -3.195 1.00 0.00 H new ATOM 45 N TYR A 5 3.083 -1.020 -0.281 1.00 0.00 N ATOM 46 CA TYR A 5 4.231 -0.137 -0.172 1.00 0.00 C ATOM 47 C TYR A 5 4.095 0.796 1.032 1.00 0.00 C ATOM 48 O TYR A 5 4.873 0.709 1.980 1.00 0.00 O ATOM 49 CB TYR A 5 4.242 0.701 -1.452 1.00 0.00 C ATOM 50 CG TYR A 5 3.181 0.288 -2.475 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.843 0.377 -2.154 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.564 -0.172 -3.719 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.844 -0.011 -3.116 1.00 0.00 C ATOM 54 CE2 TYR A 5 2.565 -0.561 -4.680 1.00 0.00 C ATOM 55 CZ TYR A 5 1.254 -0.461 -4.332 1.00 0.00 C ATOM 56 OH TYR A 5 0.312 -0.827 -5.241 1.00 0.00 O ATOM 0 H TYR A 5 2.202 -0.614 0.035 1.00 0.00 H new ATOM 0 HA TYR A 5 5.146 -0.714 -0.041 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.091 1.748 -1.190 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.226 0.627 -1.914 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.544 0.738 -1.181 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.612 -0.240 -3.971 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.207 0.054 -2.877 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.850 -0.924 -5.656 1.00 0.00 H new ATOM 0 HH TYR A 5 0.751 -1.127 -6.064 1.00 0.00 H new ATOM 66 N SER A 6 3.098 1.666 0.956 1.00 0.00 N ATOM 67 CA SER A 6 2.849 2.614 2.029 1.00 0.00 C ATOM 68 C SER A 6 1.343 2.774 2.246 1.00 0.00 C ATOM 69 O SER A 6 0.887 2.906 3.381 1.00 0.00 O ATOM 70 CB SER A 6 3.489 3.970 1.725 1.00 0.00 C ATOM 71 OG SER A 6 3.160 4.948 2.708 1.00 0.00 O ATOM 0 H SER A 6 2.454 1.734 0.168 1.00 0.00 H new ATOM 0 HA SER A 6 3.302 2.226 2.941 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.572 3.857 1.675 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.159 4.315 0.745 1.00 0.00 H new ATOM 0 HG SER A 6 3.589 5.799 2.479 1.00 0.00 H new ATOM 77 N PHE A 7 0.613 2.758 1.140 1.00 0.00 N ATOM 78 CA PHE A 7 -0.832 2.900 1.195 1.00 0.00 C ATOM 79 C PHE A 7 -1.483 1.656 1.803 1.00 0.00 C ATOM 80 O PHE A 7 -2.352 1.765 2.666 1.00 0.00 O ATOM 81 CB PHE A 7 -1.320 3.064 -0.245 1.00 0.00 C ATOM 82 CG PHE A 7 -0.269 3.637 -1.197 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.372 4.796 -0.885 1.00 0.00 C ATOM 84 CD2 PHE A 7 0.025 2.988 -2.356 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.348 5.327 -1.770 1.00 0.00 C ATOM 86 CE2 PHE A 7 1.001 3.520 -3.241 1.00 0.00 C ATOM 87 CZ PHE A 7 1.642 4.678 -2.928 1.00 0.00 C ATOM 0 H PHE A 7 0.995 2.649 0.201 1.00 0.00 H new ATOM 0 HA PHE A 7 -1.098 3.756 1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.645 2.094 -0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.193 3.716 -0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.139 5.312 0.035 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.484 2.068 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.857 6.247 -1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.234 3.005 -4.161 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.385 5.082 -3.600 1.00 0.00 H new ATOM 97 N GLY A 8 -1.036 0.502 1.329 1.00 0.00 N ATOM 98 CA GLY A 8 -1.564 -0.761 1.815 1.00 0.00 C ATOM 99 C GLY A 8 -2.985 -0.996 1.299 1.00 0.00 C ATOM 100 O GLY A 8 -3.917 -1.158 2.087 1.00 0.00 O ATOM 0 H GLY A 8 -0.314 0.416 0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.917 -1.577 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.564 -0.764 2.905 1.00 0.00 H new ATOM 104 N LEU A 9 -3.107 -1.009 -0.019 1.00 0.00 N ATOM 105 CA LEU A 9 -4.399 -1.222 -0.650 1.00 0.00 C ATOM 106 C LEU A 9 -4.859 -2.657 -0.387 1.00 0.00 C ATOM 107 O LEU A 9 -4.048 -3.581 -0.376 1.00 0.00 O ATOM 108 CB LEU A 9 -4.337 -0.858 -2.135 1.00 0.00 C ATOM 109 CG LEU A 9 -4.437 0.633 -2.465 1.00 0.00 C ATOM 110 CD1 LEU A 9 -5.471 1.323 -1.574 1.00 0.00 C ATOM 111 CD2 LEU A 9 -3.066 1.306 -2.381 1.00 0.00 C ATOM 0 H LEU A 9 -2.332 -0.875 -0.669 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.149 -0.561 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.400 -1.238 -2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.144 -1.379 -2.650 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.782 0.733 -3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.522 2.382 -1.829 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.448 0.865 -1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.181 1.215 -0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.165 2.365 -2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.669 1.197 -1.372 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.386 0.836 -3.091 1.00 0.00 H new HETATM 123 N NH2 A 10 -6.161 -2.799 -0.182 1.00 0.00 N TER 126 NH2 A 10