USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 123 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 1 SER N :NH3+ -117:sc= 0.0478 (180deg=-1.36!) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.161 (180deg=-0.66) USER MOD Single : A 14 MET CE :methyl 160:sc= -0.0646 (180deg=-0.507) USER MOD Single : A 16 LYS NZ :NH3+ 144:sc= 0.00795 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.558 9.648 9.410 1.00 22.43 N ATOM 2 CA SER A 1 12.300 9.214 10.778 1.00 13.04 C ATOM 3 C SER A 1 13.387 8.259 11.260 1.00 62.50 C ATOM 4 O SER A 1 14.110 7.668 10.458 1.00 41.53 O ATOM 5 CB SER A 1 10.931 8.536 10.871 1.00 25.10 C ATOM 6 OG SER A 1 10.556 8.327 12.221 1.00 23.14 O ATOM 0 H1 SER A 1 12.711 10.677 9.395 1.00 22.43 H new ATOM 0 H2 SER A 1 13.405 9.166 9.047 1.00 22.43 H new ATOM 0 H3 SER A 1 11.742 9.411 8.811 1.00 22.43 H new ATOM 0 HA SER A 1 12.305 10.095 11.419 1.00 13.04 H new ATOM 0 HB2 SER A 1 10.182 9.152 10.374 1.00 25.10 H new ATOM 0 HB3 SER A 1 10.958 7.581 10.346 1.00 25.10 H new ATOM 0 HG SER A 1 9.677 7.894 12.253 1.00 23.14 H new ATOM 12 N ALA A 2 13.496 8.112 12.576 1.00 24.43 N ATOM 13 CA ALA A 2 14.493 7.227 13.166 1.00 25.02 C ATOM 14 C ALA A 2 14.346 5.804 12.638 1.00 43.25 C ATOM 15 O ALA A 2 15.306 5.213 12.143 1.00 51.50 O ATOM 16 CB ALA A 2 14.381 7.243 14.683 1.00 22.54 C ATOM 0 H ALA A 2 12.906 8.594 13.254 1.00 24.43 H new ATOM 0 HA ALA A 2 15.480 7.592 12.881 1.00 25.02 H new ATOM 0 HB1 ALA A 2 15.131 6.578 15.110 1.00 22.54 H new ATOM 0 HB2 ALA A 2 14.544 8.257 15.049 1.00 22.54 H new ATOM 0 HB3 ALA A 2 13.387 6.906 14.978 1.00 22.54 H new ATOM 22 N ALA A 3 13.139 5.259 12.746 1.00 10.41 N ATOM 23 CA ALA A 3 12.867 3.906 12.278 1.00 55.34 C ATOM 24 C ALA A 3 13.041 3.803 10.766 1.00 12.12 C ATOM 25 O ALA A 3 13.165 2.707 10.221 1.00 43.34 O ATOM 26 CB ALA A 3 11.462 3.482 12.679 1.00 33.31 C ATOM 0 H ALA A 3 12.334 5.734 13.154 1.00 10.41 H new ATOM 0 HA ALA A 3 13.586 3.234 12.747 1.00 55.34 H new ATOM 0 HB1 ALA A 3 11.272 2.469 12.323 1.00 33.31 H new ATOM 0 HB2 ALA A 3 11.370 3.508 13.765 1.00 33.31 H new ATOM 0 HB3 ALA A 3 10.736 4.164 12.237 1.00 33.31 H new ATOM 32 N GLU A 4 13.048 4.951 10.096 1.00 12.21 N ATOM 33 CA GLU A 4 13.205 4.988 8.647 1.00 43.11 C ATOM 34 C GLU A 4 14.681 4.981 8.260 1.00 43.33 C ATOM 35 O GLU A 4 15.040 4.603 7.145 1.00 54.33 O ATOM 36 CB GLU A 4 12.521 6.228 8.069 1.00 52.43 C ATOM 37 CG GLU A 4 11.004 6.174 8.137 1.00 72.11 C ATOM 38 CD GLU A 4 10.373 5.806 6.808 1.00 31.11 C ATOM 39 OE1 GLU A 4 10.940 4.947 6.100 1.00 2.24 O ATOM 40 OE2 GLU A 4 9.313 6.376 6.476 1.00 51.03 O ATOM 0 H GLU A 4 12.947 5.867 10.533 1.00 12.21 H new ATOM 0 HA GLU A 4 12.734 4.096 8.233 1.00 43.11 H new ATOM 0 HB2 GLU A 4 12.869 7.109 8.608 1.00 52.43 H new ATOM 0 HB3 GLU A 4 12.826 6.349 7.029 1.00 52.43 H new ATOM 0 HG2 GLU A 4 10.704 5.447 8.891 1.00 72.11 H new ATOM 0 HG3 GLU A 4 10.624 7.143 8.459 1.00 72.11 H new ATOM 47 N ALA A 5 15.533 5.403 9.189 1.00 73.20 N ATOM 48 CA ALA A 5 16.969 5.444 8.946 1.00 4.24 C ATOM 49 C ALA A 5 17.618 4.101 9.262 1.00 63.21 C ATOM 50 O ALA A 5 18.535 3.664 8.565 1.00 10.43 O ATOM 51 CB ALA A 5 17.612 6.550 9.771 1.00 62.41 C ATOM 0 H ALA A 5 15.253 5.721 10.117 1.00 73.20 H new ATOM 0 HA ALA A 5 17.128 5.655 7.888 1.00 4.24 H new ATOM 0 HB1 ALA A 5 18.685 6.570 9.580 1.00 62.41 H new ATOM 0 HB2 ALA A 5 17.177 7.510 9.494 1.00 62.41 H new ATOM 0 HB3 ALA A 5 17.435 6.363 10.830 1.00 62.41 H new ATOM 57 N TYR A 6 17.138 3.450 10.316 1.00 50.14 N ATOM 58 CA TYR A 6 17.674 2.157 10.725 1.00 12.41 C ATOM 59 C TYR A 6 17.121 1.037 9.850 1.00 31.41 C ATOM 60 O TYR A 6 17.842 0.450 9.044 1.00 24.44 O ATOM 61 CB TYR A 6 17.340 1.885 12.193 1.00 44.41 C ATOM 62 CG TYR A 6 17.226 0.415 12.525 1.00 25.25 C ATOM 63 CD1 TYR A 6 18.358 -0.388 12.612 1.00 53.43 C ATOM 64 CD2 TYR A 6 15.988 -0.173 12.753 1.00 41.44 C ATOM 65 CE1 TYR A 6 18.259 -1.732 12.915 1.00 54.24 C ATOM 66 CE2 TYR A 6 15.880 -1.515 13.057 1.00 34.55 C ATOM 67 CZ TYR A 6 17.017 -2.291 13.137 1.00 5.11 C ATOM 68 OH TYR A 6 16.913 -3.629 13.439 1.00 25.41 O ATOM 0 H TYR A 6 16.379 3.796 10.903 1.00 50.14 H new ATOM 0 HA TYR A 6 18.757 2.186 10.605 1.00 12.41 H new ATOM 0 HB2 TYR A 6 18.110 2.332 12.821 1.00 44.41 H new ATOM 0 HB3 TYR A 6 16.400 2.379 12.441 1.00 44.41 H new ATOM 0 HD1 TYR A 6 19.331 0.047 12.440 1.00 53.43 H new ATOM 0 HD2 TYR A 6 15.095 0.431 12.691 1.00 41.44 H new ATOM 0 HE1 TYR A 6 19.148 -2.342 12.978 1.00 54.24 H new ATOM 0 HE2 TYR A 6 14.909 -1.955 13.231 1.00 34.55 H new ATOM 0 HH TYR A 6 15.970 -3.863 13.567 1.00 25.41 H new ATOM 78 N ALA A 7 15.835 0.746 10.015 1.00 34.12 N ATOM 79 CA ALA A 7 15.183 -0.302 9.240 1.00 54.04 C ATOM 80 C ALA A 7 15.540 -0.193 7.761 1.00 34.41 C ATOM 81 O ALA A 7 15.419 -1.161 7.010 1.00 72.24 O ATOM 82 CB ALA A 7 13.674 -0.236 9.427 1.00 41.14 C ATOM 0 H ALA A 7 15.224 1.222 10.679 1.00 34.12 H new ATOM 0 HA ALA A 7 15.541 -1.265 9.604 1.00 54.04 H new ATOM 0 HB1 ALA A 7 13.200 -1.025 8.842 1.00 41.14 H new ATOM 0 HB2 ALA A 7 13.432 -0.370 10.481 1.00 41.14 H new ATOM 0 HB3 ALA A 7 13.308 0.734 9.091 1.00 41.14 H new ATOM 88 N LYS A 8 15.979 0.991 7.349 1.00 63.32 N ATOM 89 CA LYS A 8 16.355 1.227 5.960 1.00 72.22 C ATOM 90 C LYS A 8 17.215 0.085 5.427 1.00 13.11 C ATOM 91 O LYS A 8 16.769 -0.703 4.593 1.00 40.12 O ATOM 92 CB LYS A 8 17.111 2.551 5.832 1.00 12.35 C ATOM 93 CG LYS A 8 16.784 3.319 4.563 1.00 32.32 C ATOM 94 CD LYS A 8 18.017 3.518 3.698 1.00 23.43 C ATOM 95 CE LYS A 8 18.008 4.878 3.018 1.00 14.02 C ATOM 96 NZ LYS A 8 18.071 5.992 4.005 1.00 73.24 N ATOM 0 H LYS A 8 16.083 1.803 7.958 1.00 63.32 H new ATOM 0 HA LYS A 8 15.442 1.278 5.367 1.00 72.22 H new ATOM 0 HB2 LYS A 8 16.880 3.176 6.695 1.00 12.35 H new ATOM 0 HB3 LYS A 8 18.182 2.352 5.860 1.00 12.35 H new ATOM 0 HG2 LYS A 8 16.024 2.781 3.997 1.00 32.32 H new ATOM 0 HG3 LYS A 8 16.360 4.289 4.823 1.00 32.32 H new ATOM 0 HD2 LYS A 8 18.913 3.423 4.312 1.00 23.43 H new ATOM 0 HD3 LYS A 8 18.064 2.733 2.943 1.00 23.43 H new ATOM 0 HE2 LYS A 8 18.855 4.949 2.336 1.00 14.02 H new ATOM 0 HE3 LYS A 8 17.105 4.977 2.416 1.00 14.02 H new ATOM 0 HZ1 LYS A 8 18.525 6.819 3.567 1.00 73.24 H new ATOM 0 HZ2 LYS A 8 17.108 6.245 4.305 1.00 73.24 H new ATOM 0 HZ3 LYS A 8 18.624 5.691 4.833 1.00 73.24 H new ATOM 110 N ARG A 9 18.448 0.002 5.915 1.00 31.44 N ATOM 111 CA ARG A 9 19.369 -1.044 5.488 1.00 25.22 C ATOM 112 C ARG A 9 18.770 -2.427 5.725 1.00 20.32 C ATOM 113 O ARG A 9 18.574 -3.199 4.786 1.00 43.23 O ATOM 114 CB ARG A 9 20.699 -0.918 6.235 1.00 71.13 C ATOM 115 CG ARG A 9 20.576 -0.234 7.586 1.00 31.25 C ATOM 116 CD ARG A 9 20.880 1.252 7.488 1.00 4.44 C ATOM 117 NE ARG A 9 22.315 1.513 7.400 1.00 32.34 N ATOM 118 CZ ARG A 9 23.161 1.313 8.405 1.00 71.33 C ATOM 119 NH1 ARG A 9 22.719 0.852 9.567 1.00 52.23 N ATOM 120 NH2 ARG A 9 24.453 1.573 8.247 1.00 15.14 N ATOM 0 H ARG A 9 18.832 0.646 6.606 1.00 31.44 H new ATOM 0 HA ARG A 9 19.546 -0.922 4.419 1.00 25.22 H new ATOM 0 HB2 ARG A 9 21.121 -1.913 6.378 1.00 71.13 H new ATOM 0 HB3 ARG A 9 21.402 -0.359 5.617 1.00 71.13 H new ATOM 0 HG2 ARG A 9 19.568 -0.375 7.976 1.00 31.25 H new ATOM 0 HG3 ARG A 9 21.260 -0.700 8.295 1.00 31.25 H new ATOM 0 HD2 ARG A 9 20.382 1.667 6.612 1.00 4.44 H new ATOM 0 HD3 ARG A 9 20.471 1.764 8.359 1.00 4.44 H new ATOM 0 HE ARG A 9 22.688 1.868 6.519 1.00 32.34 H new ATOM 0 HH11 ARG A 9 21.727 0.650 9.691 1.00 52.23 H new ATOM 0 HH12 ARG A 9 23.371 0.700 10.336 1.00 52.23 H new ATOM 0 HH21 ARG A 9 24.797 1.926 7.354 1.00 15.14 H new ATOM 0 HH22 ARG A 9 25.102 1.419 9.019 1.00 15.14 H new ATOM 134 N ILE A 10 18.482 -2.733 6.986 1.00 73.34 N ATOM 135 CA ILE A 10 17.904 -4.023 7.345 1.00 4.52 C ATOM 136 C ILE A 10 16.943 -4.514 6.269 1.00 53.25 C ATOM 137 O ILE A 10 17.233 -5.471 5.553 1.00 63.55 O ATOM 138 CB ILE A 10 17.158 -3.949 8.690 1.00 35.41 C ATOM 139 CG1 ILE A 10 17.858 -2.971 9.635 1.00 42.00 C ATOM 140 CG2 ILE A 10 17.067 -5.331 9.321 1.00 12.33 C ATOM 141 CD1 ILE A 10 19.355 -3.177 9.717 1.00 54.44 C ATOM 0 H ILE A 10 18.639 -2.106 7.775 1.00 73.34 H new ATOM 0 HA ILE A 10 18.732 -4.726 7.436 1.00 4.52 H new ATOM 0 HB ILE A 10 16.147 -3.586 8.508 1.00 35.41 H new ATOM 0 HG12 ILE A 10 17.657 -1.952 9.304 1.00 42.00 H new ATOM 0 HG13 ILE A 10 17.430 -3.073 10.632 1.00 42.00 H new ATOM 0 HG21 ILE A 10 16.537 -5.263 10.271 1.00 12.33 H new ATOM 0 HG22 ILE A 10 16.528 -6.002 8.652 1.00 12.33 H new ATOM 0 HG23 ILE A 10 18.071 -5.720 9.492 1.00 12.33 H new ATOM 0 HD11 ILE A 10 19.785 -2.449 10.405 1.00 54.44 H new ATOM 0 HD12 ILE A 10 19.564 -4.184 10.077 1.00 54.44 H new ATOM 0 HD13 ILE A 10 19.795 -3.046 8.728 1.00 54.44 H new ATOM 153 N ALA A 11 15.797 -3.850 6.159 1.00 54.10 N ATOM 154 CA ALA A 11 14.793 -4.216 5.167 1.00 24.20 C ATOM 155 C ALA A 11 15.448 -4.709 3.881 1.00 54.03 C ATOM 156 O ALA A 11 15.058 -5.739 3.332 1.00 65.14 O ATOM 157 CB ALA A 11 13.881 -3.034 4.878 1.00 53.32 C ATOM 0 H ALA A 11 15.541 -3.055 6.745 1.00 54.10 H new ATOM 0 HA ALA A 11 14.194 -5.030 5.575 1.00 24.20 H new ATOM 0 HB1 ALA A 11 13.137 -3.322 4.136 1.00 53.32 H new ATOM 0 HB2 ALA A 11 13.379 -2.729 5.796 1.00 53.32 H new ATOM 0 HB3 ALA A 11 14.473 -2.203 4.495 1.00 53.32 H new ATOM 163 N GLU A 12 16.442 -3.966 3.406 1.00 43.13 N ATOM 164 CA GLU A 12 17.149 -4.328 2.183 1.00 73.05 C ATOM 165 C GLU A 12 17.859 -5.669 2.341 1.00 22.22 C ATOM 166 O GLU A 12 17.545 -6.636 1.648 1.00 74.00 O ATOM 167 CB GLU A 12 18.161 -3.243 1.812 1.00 44.43 C ATOM 168 CG GLU A 12 17.704 -2.346 0.673 1.00 33.43 C ATOM 169 CD GLU A 12 18.859 -1.818 -0.154 1.00 4.10 C ATOM 170 OE1 GLU A 12 19.919 -1.515 0.434 1.00 61.34 O ATOM 171 OE2 GLU A 12 18.704 -1.707 -1.388 1.00 4.51 O ATOM 0 H GLU A 12 16.776 -3.110 3.849 1.00 43.13 H new ATOM 0 HA GLU A 12 16.414 -4.418 1.383 1.00 73.05 H new ATOM 0 HB2 GLU A 12 18.360 -2.628 2.690 1.00 44.43 H new ATOM 0 HB3 GLU A 12 19.103 -3.716 1.535 1.00 44.43 H new ATOM 0 HG2 GLU A 12 17.025 -2.903 0.027 1.00 33.43 H new ATOM 0 HG3 GLU A 12 17.140 -1.507 1.080 1.00 33.43 H new ATOM 178 N ALA A 13 18.819 -5.718 3.259 1.00 64.43 N ATOM 179 CA ALA A 13 19.574 -6.940 3.510 1.00 32.01 C ATOM 180 C ALA A 13 18.642 -8.132 3.696 1.00 73.51 C ATOM 181 O ALA A 13 18.999 -9.266 3.378 1.00 74.44 O ATOM 182 CB ALA A 13 20.464 -6.768 4.732 1.00 64.43 C ATOM 0 H ALA A 13 19.092 -4.926 3.841 1.00 64.43 H new ATOM 0 HA ALA A 13 20.202 -7.135 2.641 1.00 32.01 H new ATOM 0 HB1 ALA A 13 21.022 -7.688 4.908 1.00 64.43 H new ATOM 0 HB2 ALA A 13 21.161 -5.948 4.562 1.00 64.43 H new ATOM 0 HB3 ALA A 13 19.847 -6.545 5.603 1.00 64.43 H new ATOM 188 N MET A 14 17.447 -7.868 4.213 1.00 35.45 N ATOM 189 CA MET A 14 16.463 -8.921 4.441 1.00 41.11 C ATOM 190 C MET A 14 15.670 -9.207 3.170 1.00 34.51 C ATOM 191 O MET A 14 14.577 -9.772 3.223 1.00 4.13 O ATOM 192 CB MET A 14 15.512 -8.524 5.571 1.00 31.05 C ATOM 193 CG MET A 14 16.194 -8.399 6.924 1.00 2.30 C ATOM 194 SD MET A 14 15.022 -8.168 8.275 1.00 42.34 S ATOM 195 CE MET A 14 14.245 -9.781 8.328 1.00 50.40 C ATOM 0 H MET A 14 17.136 -6.935 4.482 1.00 35.45 H new ATOM 0 HA MET A 14 16.997 -9.827 4.727 1.00 41.11 H new ATOM 0 HB2 MET A 14 15.041 -7.573 5.321 1.00 31.05 H new ATOM 0 HB3 MET A 14 14.716 -9.265 5.642 1.00 31.05 H new ATOM 0 HG2 MET A 14 16.787 -9.294 7.112 1.00 2.30 H new ATOM 0 HG3 MET A 14 16.886 -7.557 6.901 1.00 2.30 H new ATOM 0 HE1 MET A 14 13.771 -9.925 9.299 1.00 50.40 H new ATOM 0 HE2 MET A 14 13.491 -9.848 7.543 1.00 50.40 H new ATOM 0 HE3 MET A 14 14.999 -10.553 8.174 1.00 50.40 H new ATOM 205 N ALA A 15 16.226 -8.814 2.029 1.00 22.50 N ATOM 206 CA ALA A 15 15.571 -9.031 0.745 1.00 11.11 C ATOM 207 C ALA A 15 16.453 -9.851 -0.190 1.00 60.01 C ATOM 208 O ALA A 15 15.957 -10.637 -0.998 1.00 44.31 O ATOM 209 CB ALA A 15 15.214 -7.698 0.104 1.00 71.35 C ATOM 0 H ALA A 15 17.129 -8.343 1.968 1.00 22.50 H new ATOM 0 HA ALA A 15 14.655 -9.594 0.923 1.00 11.11 H new ATOM 0 HB1 ALA A 15 14.725 -7.874 -0.854 1.00 71.35 H new ATOM 0 HB2 ALA A 15 14.539 -7.148 0.760 1.00 71.35 H new ATOM 0 HB3 ALA A 15 16.122 -7.115 -0.053 1.00 71.35 H new ATOM 215 N LYS A 16 17.763 -9.663 -0.076 1.00 24.10 N ATOM 216 CA LYS A 16 18.716 -10.386 -0.911 1.00 10.44 C ATOM 217 C LYS A 16 18.370 -11.870 -0.971 1.00 50.12 C ATOM 218 O LYS A 16 18.519 -12.510 -2.011 1.00 62.01 O ATOM 219 CB LYS A 16 20.137 -10.204 -0.373 1.00 1.23 C ATOM 220 CG LYS A 16 20.435 -11.045 0.856 1.00 34.52 C ATOM 221 CD LYS A 16 21.596 -10.477 1.654 1.00 44.14 C ATOM 222 CE LYS A 16 22.126 -11.484 2.663 1.00 75.21 C ATOM 223 NZ LYS A 16 21.709 -11.148 4.053 1.00 43.24 N ATOM 0 H LYS A 16 18.190 -9.016 0.587 1.00 24.10 H new ATOM 0 HA LYS A 16 18.661 -9.977 -1.920 1.00 10.44 H new ATOM 0 HB2 LYS A 16 20.849 -10.458 -1.158 1.00 1.23 H new ATOM 0 HB3 LYS A 16 20.293 -9.153 -0.130 1.00 1.23 H new ATOM 0 HG2 LYS A 16 19.548 -11.094 1.488 1.00 34.52 H new ATOM 0 HG3 LYS A 16 20.667 -12.066 0.552 1.00 34.52 H new ATOM 0 HD2 LYS A 16 22.397 -10.185 0.975 1.00 44.14 H new ATOM 0 HD3 LYS A 16 21.274 -9.575 2.174 1.00 44.14 H new ATOM 0 HE2 LYS A 16 21.765 -12.480 2.406 1.00 75.21 H new ATOM 0 HE3 LYS A 16 23.214 -11.515 2.608 1.00 75.21 H new ATOM 0 HZ1 LYS A 16 21.522 -12.024 4.581 1.00 43.24 H new ATOM 0 HZ2 LYS A 16 22.468 -10.615 4.524 1.00 43.24 H new ATOM 0 HZ3 LYS A 16 20.845 -10.569 4.026 1.00 43.24 H new ATOM 237 N GLY A 17 17.905 -12.411 0.151 1.00 64.20 N ATOM 238 CA GLY A 17 17.544 -13.816 0.203 1.00 42.31 C ATOM 239 C GLY A 17 18.681 -14.689 0.696 1.00 12.25 C ATOM 240 O GLY A 17 19.498 -14.255 1.508 1.00 2.10 O ATOM 0 H GLY A 17 17.772 -11.902 1.025 1.00 64.20 H new ATOM 0 HA2 GLY A 17 16.682 -13.943 0.859 1.00 42.31 H new ATOM 0 HA3 GLY A 17 17.240 -14.147 -0.790 1.00 42.31 H new TER 244 GLY A 17