USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 117 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 2 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.496 3.284 1.977 1.00 2.54 N ATOM 16 CA CYS A 2 0.533 3.623 3.395 1.00 60.33 C ATOM 17 C CYS A 2 -0.773 4.285 3.829 1.00 61.41 C ATOM 18 O CYS A 2 -1.490 4.861 3.011 1.00 40.31 O ATOM 19 CB CYS A 2 1.711 4.554 3.687 1.00 42.23 C ATOM 20 SG CYS A 2 3.325 3.902 3.149 1.00 13.45 S ATOM 0 HA CYS A 2 0.659 2.700 3.962 1.00 60.33 H new ATOM 0 HB2 CYS A 2 1.535 5.510 3.195 1.00 42.23 H new ATOM 0 HB3 CYS A 2 1.749 4.749 4.759 1.00 42.23 H new ATOM 0 HG CYS A 2 4.258 4.761 3.437 1.00 13.45 H new ATOM 25 N ARG A 3 -1.072 4.198 5.120 1.00 13.44 N ATOM 26 CA ARG A 3 -2.289 4.786 5.664 1.00 35.14 C ATOM 27 C ARG A 3 -1.965 5.778 6.778 1.00 63.54 C ATOM 28 O ARG A 3 -1.104 5.521 7.619 1.00 42.24 O ATOM 29 CB ARG A 3 -3.218 3.692 6.196 1.00 61.12 C ATOM 30 CG ARG A 3 -4.082 3.052 5.123 1.00 54.52 C ATOM 31 CD ARG A 3 -5.191 2.206 5.731 1.00 33.12 C ATOM 32 NE ARG A 3 -4.681 0.955 6.287 1.00 63.33 N ATOM 33 CZ ARG A 3 -4.381 -0.109 5.551 1.00 14.35 C ATOM 34 NH1 ARG A 3 -4.538 -0.075 4.235 1.00 25.54 N1+ ATOM 35 NH2 ARG A 3 -3.922 -1.211 6.130 1.00 23.34 N ATOM 0 H ARG A 3 -0.487 3.725 5.809 1.00 13.44 H new ATOM 0 HA ARG A 3 -2.793 5.321 4.859 1.00 35.14 H new ATOM 0 HB2 ARG A 3 -2.618 2.919 6.676 1.00 61.12 H new ATOM 0 HB3 ARG A 3 -3.864 4.117 6.964 1.00 61.12 H new ATOM 0 HG2 ARG A 3 -4.518 3.828 4.495 1.00 54.52 H new ATOM 0 HG3 ARG A 3 -3.461 2.431 4.477 1.00 54.52 H new ATOM 0 HD2 ARG A 3 -5.692 2.774 6.515 1.00 33.12 H new ATOM 0 HD3 ARG A 3 -5.939 1.986 4.969 1.00 33.12 H new ATOM 0 HE ARG A 3 -4.548 0.895 7.297 1.00 63.33 H new ATOM 0 HH11 ARG A 3 -4.890 0.770 3.785 1.00 25.54 H new ATOM 0 HH12 ARG A 3 -4.307 -0.894 3.672 1.00 25.54 H new ATOM 0 HH21 ARG A 3 -3.799 -1.242 7.142 1.00 23.34 H new ATOM 0 HH22 ARG A 3 -3.692 -2.027 5.563 1.00 23.34 H new ATOM 49 N ARG A 4 -2.660 6.911 6.775 1.00 64.20 N ATOM 50 CA ARG A 4 -2.444 7.941 7.783 1.00 14.45 C ATOM 51 C ARG A 4 -3.656 8.066 8.702 1.00 10.42 C ATOM 52 O ARG A 4 -4.788 8.201 8.238 1.00 74.52 O ATOM 53 CB ARG A 4 -2.157 9.286 7.114 1.00 44.44 C ATOM 54 CG ARG A 4 -1.349 10.238 7.983 1.00 63.42 C ATOM 55 CD ARG A 4 -1.304 11.635 7.384 1.00 25.53 C ATOM 56 NE ARG A 4 -2.618 12.272 7.378 1.00 52.05 N ATOM 57 CZ ARG A 4 -2.935 13.299 6.597 1.00 43.33 C ATOM 58 NH1 ARG A 4 -2.036 13.802 5.763 1.00 44.22 N1+ ATOM 59 NH2 ARG A 4 -4.152 13.823 6.650 1.00 70.54 N ATOM 0 H ARG A 4 -3.377 7.138 6.086 1.00 64.20 H new ATOM 0 HA ARG A 4 -1.583 7.650 8.384 1.00 14.45 H new ATOM 0 HB2 ARG A 4 -1.618 9.112 6.183 1.00 44.44 H new ATOM 0 HB3 ARG A 4 -3.102 9.761 6.851 1.00 44.44 H new ATOM 0 HG2 ARG A 4 -1.786 10.282 8.980 1.00 63.42 H new ATOM 0 HG3 ARG A 4 -0.334 9.857 8.097 1.00 63.42 H new ATOM 0 HD2 ARG A 4 -0.606 12.250 7.952 1.00 25.53 H new ATOM 0 HD3 ARG A 4 -0.924 11.580 6.364 1.00 25.53 H new ATOM 0 HE ARG A 4 -3.332 11.908 8.009 1.00 52.05 H new ATOM 0 HH11 ARG A 4 -1.099 13.401 5.720 1.00 44.22 H new ATOM 0 HH12 ARG A 4 -2.281 14.590 5.164 1.00 44.22 H new ATOM 0 HH21 ARG A 4 -4.846 13.438 7.291 1.00 70.54 H new ATOM 0 HH22 ARG A 4 -4.394 14.611 6.050 1.00 70.54 H new ATOM 73 N LEU A 5 -3.410 8.018 10.007 1.00 52.22 N ATOM 74 CA LEU A 5 -4.481 8.125 10.991 1.00 0.13 C ATOM 75 C LEU A 5 -4.176 9.217 12.010 1.00 14.10 C ATOM 76 O LEU A 5 -3.142 9.188 12.680 1.00 75.35 O ATOM 77 CB LEU A 5 -4.680 6.787 11.705 1.00 33.21 C ATOM 78 CG LEU A 5 -4.821 5.559 10.803 1.00 3.53 C ATOM 79 CD1 LEU A 5 -4.251 4.327 11.486 1.00 60.14 C ATOM 80 CD2 LEU A 5 -6.279 5.338 10.429 1.00 15.03 C ATOM 0 H LEU A 5 -2.479 7.906 10.408 1.00 52.22 H new ATOM 0 HA LEU A 5 -5.399 8.389 10.466 1.00 0.13 H new ATOM 0 HB2 LEU A 5 -3.835 6.626 12.375 1.00 33.21 H new ATOM 0 HB3 LEU A 5 -5.571 6.860 12.328 1.00 33.21 H new ATOM 0 HG LEU A 5 -4.255 5.736 9.889 1.00 3.53 H new ATOM 0 HD11 LEU A 5 -4.360 3.464 10.830 1.00 60.14 H new ATOM 0 HD12 LEU A 5 -3.195 4.487 11.703 1.00 60.14 H new ATOM 0 HD13 LEU A 5 -4.789 4.145 12.417 1.00 60.14 H new ATOM 0 HD21 LEU A 5 -6.361 4.461 9.787 1.00 15.03 H new ATOM 0 HD22 LEU A 5 -6.867 5.182 11.333 1.00 15.03 H new ATOM 0 HD23 LEU A 5 -6.655 6.212 9.898 1.00 15.03 H new ATOM 92 N CYS A 6 -5.084 10.181 12.127 1.00 0.12 N ATOM 93 CA CYS A 6 -4.914 11.283 13.066 1.00 40.12 C ATOM 94 C CYS A 6 -5.993 11.250 14.144 1.00 2.11 C ATOM 95 O CYS A 6 -7.188 11.241 13.843 1.00 22.33 O ATOM 96 CB CYS A 6 -4.957 12.622 12.327 1.00 44.20 C ATOM 97 SG CYS A 6 -3.441 13.003 11.391 1.00 25.04 S ATOM 0 H CYS A 6 -5.946 10.221 11.582 1.00 0.12 H new ATOM 0 HA CYS A 6 -3.942 11.172 13.546 1.00 40.12 H new ATOM 0 HB2 CYS A 6 -5.804 12.619 11.641 1.00 44.20 H new ATOM 0 HB3 CYS A 6 -5.135 13.418 13.050 1.00 44.20 H new ATOM 102 N TYR A 7 -5.565 11.232 15.401 1.00 34.44 N ATOM 103 CA TYR A 7 -6.494 11.198 16.525 1.00 74.23 C ATOM 104 C TYR A 7 -5.812 11.655 17.810 1.00 10.40 C ATOM 105 O TYR A 7 -4.661 11.306 18.075 1.00 14.21 O ATOM 106 CB TYR A 7 -7.056 9.786 16.706 1.00 71.33 C ATOM 107 CG TYR A 7 -8.443 9.760 17.308 1.00 11.33 C ATOM 108 CD1 TYR A 7 -8.687 9.106 18.510 1.00 25.15 C ATOM 109 CD2 TYR A 7 -9.508 10.387 16.675 1.00 14.51 C ATOM 110 CE1 TYR A 7 -9.953 9.079 19.063 1.00 4.13 C ATOM 111 CE2 TYR A 7 -10.777 10.366 17.221 1.00 35.22 C ATOM 112 CZ TYR A 7 -10.995 9.710 18.415 1.00 34.25 C ATOM 113 OH TYR A 7 -12.256 9.685 18.963 1.00 63.33 O ATOM 0 H TYR A 7 -4.581 11.240 15.668 1.00 34.44 H new ATOM 0 HA TYR A 7 -7.313 11.883 16.307 1.00 74.23 H new ATOM 0 HB2 TYR A 7 -7.080 9.286 15.738 1.00 71.33 H new ATOM 0 HB3 TYR A 7 -6.381 9.214 17.343 1.00 71.33 H new ATOM 0 HD1 TYR A 7 -7.874 8.611 19.020 1.00 25.15 H new ATOM 0 HD2 TYR A 7 -9.341 10.900 15.739 1.00 14.51 H new ATOM 0 HE1 TYR A 7 -10.126 8.567 19.998 1.00 4.13 H new ATOM 0 HE2 TYR A 7 -11.594 10.860 16.716 1.00 35.22 H new ATOM 0 HH TYR A 7 -12.874 10.177 18.383 1.00 63.33 H new ATOM 123 N LYS A 8 -6.531 12.439 18.607 1.00 0.00 N ATOM 124 CA LYS A 8 -5.997 12.945 19.867 1.00 65.42 C ATOM 125 C LYS A 8 -4.645 13.617 19.655 1.00 44.30 C ATOM 126 O LYS A 8 -3.730 13.456 20.461 1.00 25.31 O ATOM 127 CB LYS A 8 -5.861 11.805 20.880 1.00 4.21 C ATOM 128 CG LYS A 8 -7.179 11.134 21.222 1.00 21.33 C ATOM 129 CD LYS A 8 -6.962 9.833 21.978 1.00 11.55 C ATOM 130 CE LYS A 8 -6.774 10.078 23.467 1.00 70.03 C ATOM 131 NZ LYS A 8 -8.075 10.302 24.159 1.00 42.32 N1+ ATOM 0 H LYS A 8 -7.485 12.738 18.403 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.693 13.688 20.256 1.00 65.42 H new ATOM 0 HB2 LYS A 8 -5.175 11.057 20.483 1.00 4.21 H new ATOM 0 HB3 LYS A 8 -5.413 12.194 21.794 1.00 4.21 H new ATOM 0 HG2 LYS A 8 -7.787 11.809 21.825 1.00 21.33 H new ATOM 0 HG3 LYS A 8 -7.736 10.935 20.306 1.00 21.33 H new ATOM 0 HD2 LYS A 8 -7.816 9.174 21.822 1.00 11.55 H new ATOM 0 HD3 LYS A 8 -6.086 9.321 21.579 1.00 11.55 H new ATOM 0 HE2 LYS A 8 -6.266 9.224 23.915 1.00 70.03 H new ATOM 0 HE3 LYS A 8 -6.130 10.945 23.614 1.00 70.03 H new ATOM 0 HZ1 LYS A 8 -7.906 10.465 25.172 1.00 42.32 H new ATOM 0 HZ2 LYS A 8 -8.548 11.132 23.749 1.00 42.32 H new ATOM 0 HZ3 LYS A 8 -8.680 9.465 24.040 1.00 42.32 H new ATOM 145 N GLN A 9 -4.529 14.371 18.567 1.00 1.34 N ATOM 146 CA GLN A 9 -3.288 15.069 18.251 1.00 74.15 C ATOM 147 C GLN A 9 -2.155 14.078 18.004 1.00 71.13 C ATOM 148 O GLN A 9 -1.002 14.342 18.343 1.00 45.23 O ATOM 149 CB GLN A 9 -2.910 16.020 19.386 1.00 4.24 C ATOM 150 CG GLN A 9 -4.073 16.862 19.887 1.00 52.22 C ATOM 151 CD GLN A 9 -3.622 18.179 20.488 1.00 65.21 C ATOM 152 OE1 GLN A 9 -3.034 18.213 21.569 1.00 34.42 O ATOM 153 NE2 GLN A 9 -3.898 19.274 19.789 1.00 34.10 N ATOM 0 H GLN A 9 -5.278 14.514 17.890 1.00 1.34 H new ATOM 0 HA GLN A 9 -3.447 15.647 17.340 1.00 74.15 H new ATOM 0 HB2 GLN A 9 -2.508 15.440 20.217 1.00 4.24 H new ATOM 0 HB3 GLN A 9 -2.114 16.682 19.045 1.00 4.24 H new ATOM 0 HG2 GLN A 9 -4.757 17.059 19.061 1.00 52.22 H new ATOM 0 HG3 GLN A 9 -4.630 16.297 20.635 1.00 52.22 H new ATOM 0 HE21 GLN A 9 -4.387 19.200 18.897 1.00 34.10 H new ATOM 0 HE22 GLN A 9 -3.621 20.189 20.144 1.00 34.10 H new ATOM 162 N ARG A 10 -2.491 12.937 17.410 1.00 51.23 N ATOM 163 CA ARG A 10 -1.503 11.906 17.119 1.00 62.31 C ATOM 164 C ARG A 10 -1.600 11.455 15.664 1.00 14.43 C ATOM 165 O ARG A 10 -2.523 10.733 15.288 1.00 54.53 O ATOM 166 CB ARG A 10 -1.695 10.708 18.050 1.00 3.32 C ATOM 167 CG ARG A 10 -0.522 9.740 18.047 1.00 61.12 C ATOM 168 CD ARG A 10 0.410 9.990 19.221 1.00 50.21 C ATOM 169 NE ARG A 10 1.733 9.412 19.003 1.00 45.13 N ATOM 170 CZ ARG A 10 2.782 9.661 19.779 1.00 71.44 C ATOM 171 NH1 ARG A 10 2.661 10.473 20.822 1.00 32.22 N1+ ATOM 172 NH2 ARG A 10 3.954 9.098 19.516 1.00 0.44 N ATOM 0 H ARG A 10 -3.441 12.704 17.121 1.00 51.23 H new ATOM 0 HA ARG A 10 -0.513 12.330 17.284 1.00 62.31 H new ATOM 0 HB2 ARG A 10 -1.854 11.070 19.066 1.00 3.32 H new ATOM 0 HB3 ARG A 10 -2.598 10.172 17.757 1.00 3.32 H new ATOM 0 HG2 ARG A 10 -0.894 8.716 18.088 1.00 61.12 H new ATOM 0 HG3 ARG A 10 0.032 9.841 17.114 1.00 61.12 H new ATOM 0 HD2 ARG A 10 0.506 11.063 19.385 1.00 50.21 H new ATOM 0 HD3 ARG A 10 -0.026 9.567 20.126 1.00 50.21 H new ATOM 0 HE ARG A 10 1.859 8.782 18.211 1.00 45.13 H new ATOM 0 HH11 ARG A 10 1.761 10.907 21.029 1.00 32.22 H new ATOM 0 HH12 ARG A 10 3.468 10.663 21.417 1.00 32.22 H new ATOM 0 HH21 ARG A 10 4.051 8.472 18.716 1.00 0.44 H new ATOM 0 HH22 ARG A 10 4.758 9.291 20.113 1.00 0.44 H new ATOM 186 N CYS A 11 -0.641 11.885 14.851 1.00 61.34 N ATOM 187 CA CYS A 11 -0.618 11.527 13.439 1.00 43.11 C ATOM 188 C CYS A 11 0.585 10.644 13.120 1.00 14.45 C ATOM 189 O CYS A 11 1.719 10.972 13.468 1.00 72.23 O ATOM 190 CB CYS A 11 -0.583 12.787 12.571 1.00 52.42 C ATOM 191 SG CYS A 11 -2.104 13.788 12.653 1.00 1.12 S ATOM 0 H CYS A 11 0.131 12.482 15.147 1.00 61.34 H new ATOM 0 HA CYS A 11 -1.527 10.967 13.219 1.00 43.11 H new ATOM 0 HB2 CYS A 11 0.262 13.403 12.878 1.00 52.42 H new ATOM 0 HB3 CYS A 11 -0.407 12.497 11.535 1.00 52.42 H new ATOM 196 N VAL A 12 0.330 9.522 12.456 1.00 32.12 N ATOM 197 CA VAL A 12 1.390 8.591 12.089 1.00 73.24 C ATOM 198 C VAL A 12 1.104 7.933 10.743 1.00 73.53 C ATOM 199 O VAL A 12 -0.052 7.766 10.355 1.00 54.13 O ATOM 200 CB VAL A 12 1.570 7.496 13.155 1.00 64.11 C ATOM 201 CG1 VAL A 12 2.255 8.062 14.391 1.00 50.40 C ATOM 202 CG2 VAL A 12 0.228 6.878 13.516 1.00 70.23 C ATOM 0 H VAL A 12 -0.603 9.235 12.161 1.00 32.12 H new ATOM 0 HA VAL A 12 2.309 9.172 12.017 1.00 73.24 H new ATOM 0 HB VAL A 12 2.206 6.713 12.742 1.00 64.11 H new ATOM 0 HG11 VAL A 12 2.374 7.274 15.134 1.00 50.40 H new ATOM 0 HG12 VAL A 12 3.235 8.453 14.117 1.00 50.40 H new ATOM 0 HG13 VAL A 12 1.647 8.865 14.808 1.00 50.40 H new ATOM 0 HG21 VAL A 12 0.374 6.106 14.271 1.00 70.23 H new ATOM 0 HG22 VAL A 12 -0.434 7.650 13.910 1.00 70.23 H new ATOM 0 HG23 VAL A 12 -0.220 6.435 12.626 1.00 70.23 H new ATOM 212 N THR A 13 2.166 7.561 10.034 1.00 51.23 N ATOM 213 CA THR A 13 2.029 6.921 8.732 1.00 73.02 C ATOM 214 C THR A 13 2.419 5.449 8.800 1.00 34.53 C ATOM 215 O THR A 13 3.600 5.112 8.878 1.00 33.25 O ATOM 216 CB THR A 13 2.895 7.622 7.669 1.00 5.24 C ATOM 217 OG1 THR A 13 3.439 8.834 8.201 1.00 65.53 O ATOM 218 CG2 THR A 13 2.080 7.928 6.422 1.00 35.32 C ATOM 0 H THR A 13 3.130 7.692 10.340 1.00 51.23 H new ATOM 0 HA THR A 13 0.980 7.003 8.447 1.00 73.02 H new ATOM 0 HB THR A 13 3.708 6.950 7.395 1.00 5.24 H new ATOM 0 HG1 THR A 13 3.990 9.272 7.519 1.00 65.53 H new ATOM 0 HG21 THR A 13 2.713 8.423 5.686 1.00 35.32 H new ATOM 0 HG22 THR A 13 1.694 6.999 6.003 1.00 35.32 H new ATOM 0 HG23 THR A 13 1.248 8.582 6.683 1.00 35.32 H new ATOM 226 N TYR A 14 1.418 4.575 8.766 1.00 14.33 N ATOM 227 CA TYR A 14 1.656 3.138 8.825 1.00 14.33 C ATOM 228 C TYR A 14 1.612 2.520 7.431 1.00 72.55 C ATOM 229 O TYR A 14 0.633 2.679 6.700 1.00 14.40 O ATOM 230 CB TYR A 14 0.620 2.465 9.727 1.00 14.24 C ATOM 231 CG TYR A 14 1.047 2.371 11.174 1.00 53.01 C ATOM 232 CD1 TYR A 14 1.280 1.138 11.771 1.00 30.54 C ATOM 233 CD2 TYR A 14 1.218 3.514 11.946 1.00 13.14 C ATOM 234 CE1 TYR A 14 1.669 1.046 13.093 1.00 55.01 C ATOM 235 CE2 TYR A 14 1.609 3.432 13.267 1.00 30.23 C ATOM 236 CZ TYR A 14 1.833 2.196 13.838 1.00 53.44 C ATOM 237 OH TYR A 14 2.221 2.111 15.155 1.00 2.04 O ATOM 0 H TYR A 14 0.435 4.837 8.698 1.00 14.33 H new ATOM 0 HA TYR A 14 2.650 2.977 9.242 1.00 14.33 H new ATOM 0 HB2 TYR A 14 -0.316 3.021 9.668 1.00 14.24 H new ATOM 0 HB3 TYR A 14 0.419 1.462 9.350 1.00 14.24 H new ATOM 0 HD1 TYR A 14 1.155 0.236 11.191 1.00 30.54 H new ATOM 0 HD2 TYR A 14 1.042 4.484 11.504 1.00 13.14 H new ATOM 0 HE1 TYR A 14 1.844 0.079 13.541 1.00 55.01 H new ATOM 0 HE2 TYR A 14 1.739 4.331 13.851 1.00 30.23 H new ATOM 0 HH TYR A 14 2.291 3.012 15.534 1.00 2.04 H new