USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -0.736 4.347 -0.097 1.00 0.00 N ATOM 19 CA CYS A 3 -0.803 3.669 1.230 1.00 0.00 C ATOM 20 C CYS A 3 -2.205 3.823 1.819 1.00 0.00 C ATOM 21 O CYS A 3 -2.383 4.375 2.888 1.00 0.00 O ATOM 22 CB CYS A 3 0.226 4.392 2.100 1.00 0.00 C ATOM 23 SG CYS A 3 1.814 4.458 1.233 1.00 0.00 S ATOM 0 HA CYS A 3 -0.596 2.601 1.163 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.119 5.401 2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.341 3.874 3.052 1.00 0.00 H new ATOM 28 N SER A 4 -3.203 3.348 1.128 1.00 0.00 N ATOM 29 CA SER A 4 -4.596 3.476 1.645 1.00 0.00 C ATOM 30 C SER A 4 -5.310 2.123 1.615 1.00 0.00 C ATOM 31 O SER A 4 -6.208 1.871 2.394 1.00 0.00 O ATOM 32 CB SER A 4 -5.274 4.461 0.695 1.00 0.00 C ATOM 33 OG SER A 4 -4.304 5.371 0.191 1.00 0.00 O ATOM 0 H SER A 4 -3.116 2.877 0.228 1.00 0.00 H new ATOM 0 HA SER A 4 -4.621 3.817 2.680 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.747 3.924 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.062 5.004 1.217 1.00 0.00 H new ATOM 0 HG SER A 4 -4.736 6.004 -0.421 1.00 0.00 H new ATOM 39 N ASP A 5 -4.926 1.248 0.724 1.00 0.00 N ATOM 40 CA ASP A 5 -5.597 -0.085 0.659 1.00 0.00 C ATOM 41 C ASP A 5 -4.578 -1.220 0.749 1.00 0.00 C ATOM 42 O ASP A 5 -3.384 -1.001 0.705 1.00 0.00 O ATOM 43 CB ASP A 5 -6.334 -0.138 -0.687 1.00 0.00 C ATOM 44 CG ASP A 5 -5.625 0.731 -1.730 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.525 0.375 -2.121 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.194 1.738 -2.119 1.00 0.00 O ATOM 0 H ASP A 5 -4.182 1.396 0.042 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.284 -0.209 1.496 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.384 -1.168 -1.039 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.361 0.205 -0.558 1.00 0.00 H new ATOM 51 N PRO A 6 -5.107 -2.402 0.886 1.00 0.00 N ATOM 52 CA PRO A 6 -4.272 -3.619 1.003 1.00 0.00 C ATOM 53 C PRO A 6 -3.821 -4.105 -0.378 1.00 0.00 C ATOM 54 O PRO A 6 -3.274 -5.182 -0.515 1.00 0.00 O ATOM 55 CB PRO A 6 -5.219 -4.629 1.642 1.00 0.00 C ATOM 56 CG PRO A 6 -6.600 -4.175 1.273 1.00 0.00 C ATOM 57 CD PRO A 6 -6.538 -2.707 0.948 1.00 0.00 C ATOM 0 HA PRO A 6 -3.360 -3.458 1.578 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.026 -5.636 1.273 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.091 -4.656 2.724 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.970 -4.739 0.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.292 -4.354 2.096 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.031 -2.490 0.000 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.038 -2.111 1.711 1.00 0.00 H new ATOM 65 N ARG A 7 -4.047 -3.330 -1.400 1.00 0.00 N ATOM 66 CA ARG A 7 -3.631 -3.764 -2.765 1.00 0.00 C ATOM 67 C ARG A 7 -2.726 -2.712 -3.408 1.00 0.00 C ATOM 68 O ARG A 7 -2.447 -2.761 -4.590 1.00 0.00 O ATOM 69 CB ARG A 7 -4.934 -3.906 -3.555 1.00 0.00 C ATOM 70 CG ARG A 7 -5.850 -2.718 -3.253 1.00 0.00 C ATOM 71 CD ARG A 7 -7.137 -2.838 -4.074 1.00 0.00 C ATOM 72 NE ARG A 7 -6.706 -2.698 -5.494 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.563 -2.884 -6.462 1.00 0.00 C ATOM 74 NH1 ARG A 7 -8.804 -3.191 -6.191 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.181 -2.762 -7.704 1.00 0.00 N ATOM 0 H ARG A 7 -4.500 -2.417 -1.352 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.065 -4.695 -2.742 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.720 -3.951 -4.623 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.432 -4.839 -3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.087 -2.690 -2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.341 -1.784 -3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.626 -3.797 -3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.853 -2.063 -3.801 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.739 -2.456 -5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.106 -3.286 -5.221 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.471 -3.336 -6.949 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.213 -2.521 -7.919 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.850 -2.907 -8.460 1.00 0.00 H new ATOM 89 N CYS A 8 -2.264 -1.761 -2.645 1.00 0.00 N ATOM 90 CA CYS A 8 -1.380 -0.712 -3.229 1.00 0.00 C ATOM 91 C CYS A 8 -0.352 -0.232 -2.199 1.00 0.00 C ATOM 92 O CYS A 8 0.357 0.729 -2.422 1.00 0.00 O ATOM 93 CB CYS A 8 -2.323 0.427 -3.616 1.00 0.00 C ATOM 94 SG CYS A 8 -1.706 1.236 -5.113 1.00 0.00 S ATOM 0 H CYS A 8 -2.458 -1.664 -1.648 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.813 -1.085 -4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.328 0.040 -3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.393 1.148 -2.802 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.508 2.204 -5.445 1.00 0.00 H new ATOM 99 N ARG A 9 -0.253 -0.891 -1.075 1.00 0.00 N ATOM 100 CA ARG A 9 0.743 -0.456 -0.054 1.00 0.00 C ATOM 101 C ARG A 9 2.130 -0.963 -0.437 1.00 0.00 C ATOM 102 O ARG A 9 2.706 -1.803 0.223 1.00 0.00 O ATOM 103 CB ARG A 9 0.278 -1.076 1.260 1.00 0.00 C ATOM 104 CG ARG A 9 -0.371 0.014 2.108 1.00 0.00 C ATOM 105 CD ARG A 9 -0.685 -0.525 3.508 1.00 0.00 C ATOM 106 NE ARG A 9 -1.403 -1.811 3.289 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.599 -2.630 4.290 1.00 0.00 C ATOM 108 NH1 ARG A 9 -1.169 -2.321 5.484 1.00 0.00 N ATOM 109 NH2 ARG A 9 -2.226 -3.758 4.100 1.00 0.00 N ATOM 0 H ARG A 9 -0.814 -1.705 -0.821 1.00 0.00 H new ATOM 0 HA ARG A 9 0.810 0.629 0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.433 -1.880 1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.122 -1.516 1.791 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.295 0.873 2.182 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.287 0.361 1.630 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.228 -0.679 4.083 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.301 0.177 4.070 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.742 -2.053 2.358 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.679 -1.440 5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.323 -2.961 6.263 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.565 -4.003 3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.378 -4.395 4.882 1.00 0.00 H new ATOM 123 N TRP A 10 2.661 -0.454 -1.508 1.00 0.00 N ATOM 124 CA TRP A 10 4.012 -0.897 -1.960 1.00 0.00 C ATOM 125 C TRP A 10 5.086 -0.408 -0.985 1.00 0.00 C ATOM 126 O TRP A 10 5.581 -1.157 -0.165 1.00 0.00 O ATOM 127 CB TRP A 10 4.199 -0.251 -3.332 1.00 0.00 C ATOM 128 CG TRP A 10 3.449 -1.038 -4.358 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.188 -1.504 -4.208 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.886 -1.458 -5.683 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.823 -2.184 -5.355 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.836 -2.183 -6.295 1.00 0.00 C ATOM 133 CE3 TRP A 10 5.079 -1.281 -6.406 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.965 -2.714 -7.579 1.00 0.00 C ATOM 135 CZ3 TRP A 10 5.212 -1.814 -7.699 1.00 0.00 C ATOM 136 CH2 TRP A 10 4.157 -2.529 -8.283 1.00 0.00 C ATOM 0 H TRP A 10 2.219 0.253 -2.095 1.00 0.00 H new ATOM 0 HA TRP A 10 4.097 -1.983 -2.004 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.840 0.778 -3.313 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.258 -0.215 -3.588 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.568 -1.367 -3.335 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.917 -2.632 -5.491 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.898 -0.732 -5.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.149 -3.264 -8.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.132 -1.672 -8.246 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.266 -2.937 -9.277 1.00 0.00 H new ATOM 147 N ARG A 11 5.448 0.843 -1.065 1.00 0.00 N ATOM 148 CA ARG A 11 6.490 1.379 -0.142 1.00 0.00 C ATOM 149 C ARG A 11 5.845 1.853 1.164 1.00 0.00 C ATOM 150 O ARG A 11 6.392 2.672 1.877 1.00 0.00 O ATOM 151 CB ARG A 11 7.113 2.559 -0.891 1.00 0.00 C ATOM 152 CG ARG A 11 7.724 2.066 -2.205 1.00 0.00 C ATOM 153 CD ARG A 11 7.529 3.129 -3.289 1.00 0.00 C ATOM 154 NE ARG A 11 6.175 2.862 -3.848 1.00 0.00 N ATOM 155 CZ ARG A 11 5.753 3.524 -4.893 1.00 0.00 C ATOM 156 NH1 ARG A 11 6.510 4.433 -5.445 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.570 3.276 -5.384 1.00 0.00 N ATOM 0 H ARG A 11 5.068 1.517 -1.729 1.00 0.00 H new ATOM 0 HA ARG A 11 7.233 0.627 0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.355 3.317 -1.092 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.879 3.030 -0.276 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.786 1.860 -2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.254 1.131 -2.509 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.593 4.134 -2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.296 3.053 -4.059 1.00 0.00 H new ATOM 0 HE ARG A 11 5.575 2.160 -3.414 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.434 4.629 -5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.177 4.947 -6.260 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.977 2.567 -4.952 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.238 3.791 -6.199 1.00 0.00 H new ATOM 171 N CYS A 12 4.686 1.345 1.485 1.00 0.00 N ATOM 172 CA CYS A 12 4.008 1.767 2.745 1.00 0.00 C ATOM 173 C CYS A 12 4.315 0.768 3.865 1.00 0.00 C ATOM 174 O CYS A 12 3.613 0.693 4.853 1.00 0.00 O ATOM 175 CB CYS A 12 2.511 1.760 2.421 1.00 0.00 C ATOM 176 SG CYS A 12 2.224 2.527 0.805 1.00 0.00 S ATOM 0 H CYS A 12 4.179 0.656 0.929 1.00 0.00 H new ATOM 0 HA CYS A 12 4.344 2.747 3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.136 0.737 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.961 2.300 3.192 1.00 0.00 H new