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= 0.105 (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 0.650 -0.414 8.444 1.00 0.00 N ATOM 2 CA GLY A 1 0.069 -0.025 7.170 1.00 0.00 C ATOM 3 C GLY A 1 1.120 -0.053 6.057 1.00 0.00 C ATOM 4 O GLY A 1 2.306 -0.236 6.324 1.00 0.00 O ATOM 0 H1 GLY A 1 0.140 -1.238 8.821 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.652 -0.659 8.308 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.575 0.377 9.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.750 -0.699 6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.355 0.976 7.250 1.00 0.00 H new ATOM 8 N GLY A 2 0.644 0.130 4.835 1.00 0.00 N ATOM 9 CA GLY A 2 1.527 0.128 3.680 1.00 0.00 C ATOM 10 C GLY A 2 2.058 -1.280 3.398 1.00 0.00 C ATOM 11 O GLY A 2 3.268 -1.498 3.378 1.00 0.00 O ATOM 0 H GLY A 2 -0.341 0.281 4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.991 0.500 2.807 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.362 0.807 3.855 1.00 0.00 H new ATOM 15 N SER A 3 1.126 -2.198 3.188 1.00 0.00 N ATOM 16 CA SER A 3 1.484 -3.578 2.909 1.00 0.00 C ATOM 17 C SER A 3 2.026 -3.699 1.483 1.00 0.00 C ATOM 18 O SER A 3 3.064 -4.322 1.261 1.00 0.00 O ATOM 19 CB SER A 3 0.285 -4.509 3.102 1.00 0.00 C ATOM 20 OG SER A 3 0.404 -5.294 4.284 1.00 0.00 O ATOM 0 H SER A 3 0.123 -2.013 3.206 1.00 0.00 H new ATOM 0 HA SER A 3 2.260 -3.879 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.629 -3.917 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.194 -5.167 2.238 1.00 0.00 H new ATOM 0 HG SER A 3 -0.381 -5.874 4.372 1.00 0.00 H new ATOM 26 N LEU A 4 1.300 -3.095 0.555 1.00 0.00 N ATOM 27 CA LEU A 4 1.696 -3.127 -0.843 1.00 0.00 C ATOM 28 C LEU A 4 3.008 -2.361 -1.015 1.00 0.00 C ATOM 29 O LEU A 4 3.989 -2.909 -1.518 1.00 0.00 O ATOM 30 CB LEU A 4 0.562 -2.612 -1.732 1.00 0.00 C ATOM 31 CG LEU A 4 -0.676 -3.505 -1.826 1.00 0.00 C ATOM 32 CD1 LEU A 4 -1.957 -2.669 -1.833 1.00 0.00 C ATOM 33 CD2 LEU A 4 -0.592 -4.434 -3.038 1.00 0.00 C ATOM 0 H LEU A 4 0.440 -2.580 0.743 1.00 0.00 H new ATOM 0 HA LEU A 4 1.881 -4.152 -1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.253 -1.634 -1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.955 -2.463 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.709 -4.136 -0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.822 -3.329 -1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.016 -2.086 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.947 -1.995 -2.690 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.485 -5.058 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.521 -3.839 -3.948 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.290 -5.068 -2.950 1.00 0.00 H new ATOM 45 N TYR A 5 2.986 -1.107 -0.588 1.00 0.00 N ATOM 46 CA TYR A 5 4.162 -0.261 -0.689 1.00 0.00 C ATOM 47 C TYR A 5 4.223 0.734 0.472 1.00 0.00 C ATOM 48 O TYR A 5 5.125 0.667 1.305 1.00 0.00 O ATOM 49 CB TYR A 5 4.015 0.512 -2.001 1.00 0.00 C ATOM 50 CG TYR A 5 2.813 0.083 -2.845 1.00 0.00 C ATOM 51 CD1 TYR A 5 1.532 0.249 -2.357 1.00 0.00 C ATOM 52 CD2 TYR A 5 3.009 -0.470 -4.094 1.00 0.00 C ATOM 53 CE1 TYR A 5 0.401 -0.156 -3.150 1.00 0.00 C ATOM 54 CE2 TYR A 5 1.877 -0.875 -4.888 1.00 0.00 C ATOM 55 CZ TYR A 5 0.629 -0.698 -4.376 1.00 0.00 C ATOM 56 OH TYR A 5 -0.439 -1.080 -5.126 1.00 0.00 O ATOM 0 H TYR A 5 2.171 -0.657 -0.171 1.00 0.00 H new ATOM 0 HA TYR A 5 5.071 -0.862 -0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.927 1.575 -1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.923 0.384 -2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.379 0.683 -1.380 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.011 -0.599 -4.476 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.606 -0.032 -2.780 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.016 -1.309 -5.867 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.125 -1.449 -5.978 1.00 0.00 H new ATOM 66 N SER A 6 3.252 1.635 0.489 1.00 0.00 N ATOM 67 CA SER A 6 3.183 2.643 1.532 1.00 0.00 C ATOM 68 C SER A 6 1.727 2.874 1.942 1.00 0.00 C ATOM 69 O SER A 6 1.434 3.078 3.120 1.00 0.00 O ATOM 70 CB SER A 6 3.820 3.955 1.074 1.00 0.00 C ATOM 71 OG SER A 6 3.634 5.001 2.025 1.00 0.00 O ATOM 0 H SER A 6 2.506 1.688 -0.204 1.00 0.00 H new ATOM 0 HA SER A 6 3.743 2.281 2.394 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.886 3.802 0.908 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.388 4.253 0.118 1.00 0.00 H new ATOM 0 HG SER A 6 4.057 5.821 1.696 1.00 0.00 H new ATOM 77 N PHE A 7 0.852 2.834 0.948 1.00 0.00 N ATOM 78 CA PHE A 7 -0.566 3.037 1.190 1.00 0.00 C ATOM 79 C PHE A 7 -1.176 1.834 1.914 1.00 0.00 C ATOM 80 O PHE A 7 -1.921 1.999 2.879 1.00 0.00 O ATOM 81 CB PHE A 7 -1.237 3.187 -0.177 1.00 0.00 C ATOM 82 CG PHE A 7 -0.291 3.655 -1.285 1.00 0.00 C ATOM 83 CD1 PHE A 7 0.431 4.797 -1.126 1.00 0.00 C ATOM 84 CD2 PHE A 7 -0.172 2.929 -2.429 1.00 0.00 C ATOM 85 CE1 PHE A 7 1.308 5.231 -2.155 1.00 0.00 C ATOM 86 CE2 PHE A 7 0.705 3.364 -3.457 1.00 0.00 C ATOM 87 CZ PHE A 7 1.426 4.506 -3.299 1.00 0.00 C ATOM 0 H PHE A 7 1.098 2.664 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 7 -0.714 3.918 1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.672 2.230 -0.464 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -2.059 3.897 -0.091 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.337 5.373 -0.217 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -0.744 2.022 -2.555 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.882 6.137 -2.029 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.800 2.787 -4.365 1.00 0.00 H new ATOM 0 HZ PHE A 7 2.092 4.837 -4.082 1.00 0.00 H new ATOM 97 N GLY A 8 -0.836 0.652 1.421 1.00 0.00 N ATOM 98 CA GLY A 8 -1.340 -0.577 2.010 1.00 0.00 C ATOM 99 C GLY A 8 -2.837 -0.741 1.735 1.00 0.00 C ATOM 100 O GLY A 8 -3.643 -0.766 2.664 1.00 0.00 O ATOM 0 H GLY A 8 -0.218 0.519 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.796 -1.430 1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.162 -0.569 3.085 1.00 0.00 H new ATOM 104 N LEU A 9 -3.163 -0.852 0.456 1.00 0.00 N ATOM 105 CA LEU A 9 -4.548 -1.013 0.048 1.00 0.00 C ATOM 106 C LEU A 9 -5.062 -2.371 0.530 1.00 0.00 C ATOM 107 O LEU A 9 -5.686 -2.464 1.587 1.00 0.00 O ATOM 108 CB LEU A 9 -4.691 -0.803 -1.461 1.00 0.00 C ATOM 109 CG LEU A 9 -4.347 0.596 -1.978 1.00 0.00 C ATOM 110 CD1 LEU A 9 -4.695 1.665 -0.941 1.00 0.00 C ATOM 111 CD2 LEU A 9 -2.882 0.675 -2.413 1.00 0.00 C ATOM 0 H LEU A 9 -2.492 -0.834 -0.312 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.173 -0.250 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.052 -1.525 -1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.719 -1.031 -1.744 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.956 0.793 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.441 2.649 -1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.762 1.626 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.131 1.482 -0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.664 1.679 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.238 0.448 -1.564 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.700 -0.046 -3.210 1.00 0.00 H new HETATM 123 N NH2 A 10 -4.781 -3.392 -0.267 1.00 0.00 N TER 126 NH2 A 10