USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 GLY N :NH3+ 176:sc= 0.157 (180deg=-0.251) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0274 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.301 2.447 -4.540 1.00 0.00 N ATOM 2 CA GLY A 1 3.686 3.729 -4.092 1.00 0.00 C ATOM 3 C GLY A 1 2.163 3.584 -4.060 1.00 0.00 C ATOM 4 O GLY A 1 1.457 4.453 -3.587 1.00 0.00 O ATOM 0 H1 GLY A 1 5.330 2.567 -4.626 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.097 1.702 -3.844 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.906 2.176 -5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.057 3.996 -3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.970 4.536 -4.767 1.00 0.00 H new ATOM 8 N CYS A 2 1.650 2.495 -4.561 1.00 0.00 N ATOM 9 CA CYS A 2 0.171 2.294 -4.564 1.00 0.00 C ATOM 10 C CYS A 2 -0.277 1.596 -3.276 1.00 0.00 C ATOM 11 O CYS A 2 -1.387 1.111 -3.176 1.00 0.00 O ATOM 12 CB CYS A 2 -0.108 1.410 -5.780 1.00 0.00 C ATOM 13 SG CYS A 2 0.861 -0.116 -5.663 1.00 0.00 S ATOM 0 H CYS A 2 2.191 1.733 -4.970 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.371 3.238 -4.614 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.171 1.174 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.146 1.944 -6.696 1.00 0.00 H new ATOM 18 N CYS A 3 0.578 1.541 -2.292 1.00 0.00 N ATOM 19 CA CYS A 3 0.204 0.876 -1.009 1.00 0.00 C ATOM 20 C CYS A 3 -1.225 1.248 -0.595 1.00 0.00 C ATOM 21 O CYS A 3 -1.882 0.520 0.121 1.00 0.00 O ATOM 22 CB CYS A 3 1.205 1.411 0.012 1.00 0.00 C ATOM 23 SG CYS A 3 1.292 0.278 1.419 1.00 0.00 S ATOM 0 H CYS A 3 1.521 1.928 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 3 0.231 -0.211 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.188 1.515 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.903 2.403 0.348 1.00 0.00 H new ATOM 28 N SER A 4 -1.707 2.381 -1.031 1.00 0.00 N ATOM 29 CA SER A 4 -3.089 2.804 -0.652 1.00 0.00 C ATOM 30 C SER A 4 -4.059 1.618 -0.699 1.00 0.00 C ATOM 31 O SER A 4 -4.687 1.280 0.285 1.00 0.00 O ATOM 32 CB SER A 4 -3.481 3.851 -1.692 1.00 0.00 C ATOM 33 OG SER A 4 -2.489 4.869 -1.730 1.00 0.00 O ATOM 0 H SER A 4 -1.204 3.033 -1.633 1.00 0.00 H new ATOM 0 HA SER A 4 -3.126 3.195 0.365 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.580 3.387 -2.673 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.451 4.281 -1.444 1.00 0.00 H new ATOM 0 HG SER A 4 -2.736 5.542 -2.398 1.00 0.00 H new ATOM 39 N GLU A 5 -4.197 0.992 -1.837 1.00 0.00 N ATOM 40 CA GLU A 5 -5.140 -0.161 -1.947 1.00 0.00 C ATOM 41 C GLU A 5 -4.602 -1.380 -1.191 1.00 0.00 C ATOM 42 O GLU A 5 -3.424 -1.460 -0.897 1.00 0.00 O ATOM 43 CB GLU A 5 -5.237 -0.448 -3.443 1.00 0.00 C ATOM 44 CG GLU A 5 -6.639 -0.083 -3.938 1.00 0.00 C ATOM 45 CD GLU A 5 -6.542 0.570 -5.318 1.00 0.00 C ATOM 46 OE1 GLU A 5 -6.293 1.764 -5.372 1.00 0.00 O ATOM 47 OE2 GLU A 5 -6.721 -0.134 -6.298 1.00 0.00 O ATOM 0 H GLU A 5 -3.699 1.228 -2.695 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.113 0.063 -1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.486 0.127 -3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.033 -1.501 -3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -7.261 -0.976 -3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.118 0.598 -3.235 1.00 0.00 H new ATOM 54 N PRO A 6 -5.496 -2.287 -0.895 1.00 0.00 N ATOM 55 CA PRO A 6 -5.129 -3.517 -0.155 1.00 0.00 C ATOM 56 C PRO A 6 -4.469 -4.549 -1.077 1.00 0.00 C ATOM 57 O PRO A 6 -4.288 -5.692 -0.707 1.00 0.00 O ATOM 58 CB PRO A 6 -6.466 -4.039 0.354 1.00 0.00 C ATOM 59 CG PRO A 6 -7.494 -3.492 -0.588 1.00 0.00 C ATOM 60 CD PRO A 6 -6.927 -2.243 -1.218 1.00 0.00 C ATOM 0 HA PRO A 6 -4.408 -3.324 0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.484 -5.129 0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.654 -3.707 1.375 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.740 -4.228 -1.354 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.418 -3.265 -0.055 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.091 -2.232 -2.296 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.398 -1.346 -0.815 1.00 0.00 H new ATOM 68 N ARG A 7 -4.096 -4.163 -2.265 1.00 0.00 N ATOM 69 CA ARG A 7 -3.436 -5.148 -3.180 1.00 0.00 C ATOM 70 C ARG A 7 -1.915 -5.003 -3.089 1.00 0.00 C ATOM 71 O ARG A 7 -1.261 -5.729 -2.366 1.00 0.00 O ATOM 72 CB ARG A 7 -3.935 -4.859 -4.612 1.00 0.00 C ATOM 73 CG ARG A 7 -4.327 -3.386 -4.784 1.00 0.00 C ATOM 74 CD ARG A 7 -4.430 -3.055 -6.277 1.00 0.00 C ATOM 75 NE ARG A 7 -4.164 -1.592 -6.367 1.00 0.00 N ATOM 76 CZ ARG A 7 -4.393 -0.948 -7.482 1.00 0.00 C ATOM 77 NH1 ARG A 7 -4.861 -1.583 -8.524 1.00 0.00 N ATOM 78 NH2 ARG A 7 -4.156 0.334 -7.555 1.00 0.00 N ATOM 0 H ARG A 7 -4.215 -3.223 -2.642 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.686 -6.171 -2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.155 -5.115 -5.329 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.793 -5.493 -4.834 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.280 -3.192 -4.291 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.586 -2.744 -4.309 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.705 -3.624 -6.858 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.417 -3.302 -6.669 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.802 -1.091 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.049 -2.584 -8.469 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.038 -1.078 -9.392 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.792 0.832 -6.743 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.334 0.837 -8.424 1.00 0.00 H new ATOM 92 N CYS A 8 -1.342 -4.077 -3.805 1.00 0.00 N ATOM 93 CA CYS A 8 0.137 -3.907 -3.734 1.00 0.00 C ATOM 94 C CYS A 8 0.525 -3.231 -2.416 1.00 0.00 C ATOM 95 O CYS A 8 0.676 -2.028 -2.344 1.00 0.00 O ATOM 96 CB CYS A 8 0.495 -3.018 -4.925 1.00 0.00 C ATOM 97 SG CYS A 8 -0.390 -1.444 -4.799 1.00 0.00 S ATOM 0 H CYS A 8 -1.828 -3.435 -4.431 1.00 0.00 H new ATOM 0 HA CYS A 8 0.666 -4.859 -3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.570 -2.841 -4.949 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.234 -3.519 -5.857 1.00 0.00 H new ATOM 102 N ARG A 9 0.689 -3.997 -1.369 1.00 0.00 N ATOM 103 CA ARG A 9 1.066 -3.391 -0.054 1.00 0.00 C ATOM 104 C ARG A 9 2.569 -3.558 0.179 1.00 0.00 C ATOM 105 O ARG A 9 3.073 -3.306 1.255 1.00 0.00 O ATOM 106 CB ARG A 9 0.279 -4.140 1.045 1.00 0.00 C ATOM 107 CG ARG A 9 -0.778 -5.085 0.452 1.00 0.00 C ATOM 108 CD ARG A 9 -0.151 -6.459 0.200 1.00 0.00 C ATOM 109 NE ARG A 9 -0.220 -7.162 1.513 1.00 0.00 N ATOM 110 CZ ARG A 9 -0.102 -8.462 1.569 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.073 -9.154 0.475 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.156 -9.073 2.721 1.00 0.00 N ATOM 0 H ARG A 9 0.579 -5.011 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 9 0.830 -2.327 -0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.972 -4.712 1.661 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.207 -3.417 1.700 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.622 -5.178 1.135 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.166 -4.674 -0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.696 -7.006 -0.570 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.879 -6.366 -0.144 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.360 -6.627 2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.118 -8.680 -0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.165 -10.169 0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.290 -8.536 3.577 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.064 -10.088 2.765 1.00 0.00 H new ATOM 126 N TYR A 10 3.289 -3.988 -0.820 1.00 0.00 N ATOM 127 CA TYR A 10 4.758 -4.173 -0.653 1.00 0.00 C ATOM 128 C TYR A 10 5.510 -2.900 -1.055 1.00 0.00 C ATOM 129 O TYR A 10 6.456 -2.496 -0.409 1.00 0.00 O ATOM 130 CB TYR A 10 5.119 -5.329 -1.584 1.00 0.00 C ATOM 131 CG TYR A 10 4.842 -6.636 -0.890 1.00 0.00 C ATOM 132 CD1 TYR A 10 3.525 -7.089 -0.757 1.00 0.00 C ATOM 133 CD2 TYR A 10 5.899 -7.398 -0.382 1.00 0.00 C ATOM 134 CE1 TYR A 10 3.266 -8.303 -0.114 1.00 0.00 C ATOM 135 CE2 TYR A 10 5.641 -8.612 0.260 1.00 0.00 C ATOM 136 CZ TYR A 10 4.324 -9.066 0.394 1.00 0.00 C ATOM 137 OH TYR A 10 4.067 -10.264 1.028 1.00 0.00 O ATOM 0 H TYR A 10 2.924 -4.219 -1.744 1.00 0.00 H new ATOM 0 HA TYR A 10 5.030 -4.381 0.382 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.539 -5.264 -2.505 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.171 -5.269 -1.865 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.709 -6.501 -1.151 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.915 -7.048 -0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.249 -8.652 -0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.458 -9.200 0.653 1.00 0.00 H new ATOM 0 HH TYR A 10 4.911 -10.667 1.320 1.00 0.00 H new ATOM 147 N ARG A 11 5.106 -2.274 -2.129 1.00 0.00 N ATOM 148 CA ARG A 11 5.806 -1.038 -2.586 1.00 0.00 C ATOM 149 C ARG A 11 5.303 0.197 -1.832 1.00 0.00 C ATOM 150 O ARG A 11 4.965 1.201 -2.427 1.00 0.00 O ATOM 151 CB ARG A 11 5.466 -0.930 -4.072 1.00 0.00 C ATOM 152 CG ARG A 11 6.615 -1.511 -4.895 1.00 0.00 C ATOM 153 CD ARG A 11 6.051 -2.213 -6.132 1.00 0.00 C ATOM 154 NE ARG A 11 5.368 -3.426 -5.603 1.00 0.00 N ATOM 155 CZ ARG A 11 4.900 -4.326 -6.425 1.00 0.00 C ATOM 156 NH1 ARG A 11 5.031 -4.170 -7.714 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.302 -5.386 -5.955 1.00 0.00 N ATOM 0 H ARG A 11 4.320 -2.566 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 11 6.879 -1.089 -2.403 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.542 -1.467 -4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.299 0.112 -4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.300 -0.718 -5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.188 -2.216 -4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.354 -1.569 -6.669 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.843 -2.479 -6.832 1.00 0.00 H new ATOM 0 HE ARG A 11 5.266 -3.554 -4.596 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.500 -3.343 -8.083 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.664 -4.875 -8.353 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.201 -5.510 -4.948 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.935 -6.091 -6.595 1.00 0.00 H new ATOM 171 N CYS A 12 5.260 0.142 -0.529 1.00 0.00 N ATOM 172 CA CYS A 12 4.790 1.326 0.247 1.00 0.00 C ATOM 173 C CYS A 12 5.956 2.285 0.496 1.00 0.00 C ATOM 174 O CYS A 12 5.777 3.380 0.992 1.00 0.00 O ATOM 175 CB CYS A 12 4.271 0.760 1.569 1.00 0.00 C ATOM 176 SG CYS A 12 3.109 -0.584 1.237 1.00 0.00 S ATOM 0 H CYS A 12 5.529 -0.667 0.030 1.00 0.00 H new ATOM 0 HA CYS A 12 4.020 1.887 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.103 0.395 2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.780 1.545 2.145 1.00 0.00 H new