USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N CYS A 2 -1.872 4.930 -0.770 1.00 0.00 N ATOM 9 CA CYS A 2 -1.498 3.508 -0.521 1.00 0.00 C ATOM 10 C CYS A 2 -2.259 2.961 0.694 1.00 0.00 C ATOM 11 O CYS A 2 -2.743 1.847 0.684 1.00 0.00 O ATOM 12 CB CYS A 2 0.004 3.539 -0.237 1.00 0.00 C ATOM 13 SG CYS A 2 0.919 3.431 -1.794 1.00 0.00 S ATOM 0 HA CYS A 2 -1.744 2.865 -1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.266 4.458 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.278 2.710 0.416 1.00 0.00 H new ATOM 18 N CYS A 3 -2.365 3.738 1.738 1.00 0.00 N ATOM 19 CA CYS A 3 -3.090 3.262 2.951 1.00 0.00 C ATOM 20 C CYS A 3 -4.543 2.924 2.603 1.00 0.00 C ATOM 21 O CYS A 3 -5.186 2.144 3.275 1.00 0.00 O ATOM 22 CB CYS A 3 -3.031 4.432 3.934 1.00 0.00 C ATOM 23 SG CYS A 3 -1.544 4.283 4.953 1.00 0.00 S ATOM 0 H CYS A 3 -1.981 4.681 1.803 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.646 2.358 3.368 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.021 5.377 3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.919 4.436 4.565 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.489 5.277 5.789 1.00 0.00 H new ATOM 28 N SER A 4 -5.062 3.504 1.555 1.00 0.00 N ATOM 29 CA SER A 4 -6.470 3.210 1.165 1.00 0.00 C ATOM 30 C SER A 4 -6.496 2.184 0.030 1.00 0.00 C ATOM 31 O SER A 4 -7.546 1.785 -0.436 1.00 0.00 O ATOM 32 CB SER A 4 -7.041 4.546 0.694 1.00 0.00 C ATOM 33 OG SER A 4 -8.259 4.805 1.379 1.00 0.00 O ATOM 0 H SER A 4 -4.573 4.167 0.954 1.00 0.00 H new ATOM 0 HA SER A 4 -7.048 2.791 1.988 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.326 5.347 0.884 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.214 4.521 -0.382 1.00 0.00 H new ATOM 0 HG SER A 4 -8.627 5.663 1.080 1.00 0.00 H new ATOM 39 N ASP A 5 -5.349 1.754 -0.421 1.00 0.00 N ATOM 40 CA ASP A 5 -5.306 0.755 -1.527 1.00 0.00 C ATOM 41 C ASP A 5 -5.015 -0.640 -0.964 1.00 0.00 C ATOM 42 O ASP A 5 -4.389 -0.775 0.068 1.00 0.00 O ATOM 43 CB ASP A 5 -4.162 1.217 -2.429 1.00 0.00 C ATOM 44 CG ASP A 5 -4.455 0.817 -3.876 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.612 0.870 -4.261 1.00 0.00 O ATOM 46 OD2 ASP A 5 -3.520 0.464 -4.575 1.00 0.00 O ATOM 0 H ASP A 5 -4.438 2.052 -0.071 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.251 0.691 -2.066 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.043 2.298 -2.357 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.224 0.770 -2.101 1.00 0.00 H new ATOM 51 N PRO A 6 -5.482 -1.634 -1.669 1.00 0.00 N ATOM 52 CA PRO A 6 -5.272 -3.032 -1.245 1.00 0.00 C ATOM 53 C PRO A 6 -3.891 -3.498 -1.700 1.00 0.00 C ATOM 54 O PRO A 6 -3.305 -4.401 -1.136 1.00 0.00 O ATOM 55 CB PRO A 6 -6.372 -3.794 -1.974 1.00 0.00 C ATOM 56 CG PRO A 6 -6.704 -2.966 -3.180 1.00 0.00 C ATOM 57 CD PRO A 6 -6.242 -1.550 -2.917 1.00 0.00 C ATOM 0 HA PRO A 6 -5.313 -3.176 -0.165 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.034 -4.789 -2.263 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.246 -3.926 -1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.213 -3.369 -4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.777 -2.987 -3.373 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.623 -1.177 -3.733 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.087 -0.869 -2.821 1.00 0.00 H new ATOM 65 N ARG A 7 -3.368 -2.878 -2.722 1.00 0.00 N ATOM 66 CA ARG A 7 -2.023 -3.271 -3.228 1.00 0.00 C ATOM 67 C ARG A 7 -0.927 -2.566 -2.419 1.00 0.00 C ATOM 68 O ARG A 7 0.190 -3.035 -2.333 1.00 0.00 O ATOM 69 CB ARG A 7 -1.992 -2.808 -4.684 1.00 0.00 C ATOM 70 CG ARG A 7 -3.297 -3.202 -5.379 1.00 0.00 C ATOM 71 CD ARG A 7 -3.005 -3.585 -6.832 1.00 0.00 C ATOM 72 NE ARG A 7 -4.301 -4.090 -7.364 1.00 0.00 N ATOM 73 CZ ARG A 7 -4.335 -4.745 -8.493 1.00 0.00 C ATOM 74 NH1 ARG A 7 -3.236 -4.952 -9.167 1.00 0.00 N ATOM 75 NH2 ARG A 7 -5.474 -5.191 -8.950 1.00 0.00 N ATOM 0 H ARG A 7 -3.815 -2.115 -3.229 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.848 -4.343 -3.138 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.857 -1.727 -4.729 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.144 -3.257 -5.200 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.761 -4.039 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.004 -2.373 -5.345 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.651 -2.727 -7.403 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.229 -4.349 -6.891 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.164 -3.924 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.346 -4.602 -8.812 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -3.267 -5.464 -10.049 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.333 -5.027 -8.425 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.504 -5.703 -9.832 1.00 0.00 H new ATOM 89 N CYS A 8 -1.238 -1.442 -1.832 1.00 0.00 N ATOM 90 CA CYS A 8 -0.209 -0.707 -1.035 1.00 0.00 C ATOM 91 C CYS A 8 -0.422 -0.943 0.462 1.00 0.00 C ATOM 92 O CYS A 8 -0.126 -0.097 1.284 1.00 0.00 O ATOM 93 CB CYS A 8 -0.429 0.767 -1.369 1.00 0.00 C ATOM 94 SG CYS A 8 1.063 1.445 -2.134 1.00 0.00 S ATOM 0 H CYS A 8 -2.157 -1.000 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 8 0.802 -1.039 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.277 0.874 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.671 1.323 -0.463 1.00 0.00 H new ATOM 99 N ARG A 9 -0.940 -2.083 0.820 1.00 0.00 N ATOM 100 CA ARG A 9 -1.184 -2.379 2.261 1.00 0.00 C ATOM 101 C ARG A 9 0.082 -2.135 3.094 1.00 0.00 C ATOM 102 O ARG A 9 0.018 -1.620 4.194 1.00 0.00 O ATOM 103 CB ARG A 9 -1.568 -3.858 2.297 1.00 0.00 C ATOM 104 CG ARG A 9 -0.447 -4.688 1.672 1.00 0.00 C ATOM 105 CD ARG A 9 -0.822 -6.171 1.710 1.00 0.00 C ATOM 106 NE ARG A 9 0.414 -6.860 2.169 1.00 0.00 N ATOM 107 CZ ARG A 9 0.385 -8.131 2.468 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.725 -8.807 2.355 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.472 -8.726 2.877 1.00 0.00 N ATOM 0 H ARG A 9 -1.207 -2.827 0.175 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.959 -1.738 2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.741 -4.175 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.500 -4.017 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.278 -4.372 0.643 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.485 -4.524 2.213 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.653 -6.352 2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.132 -6.527 0.727 1.00 0.00 H new ATOM 0 HE ARG A 9 1.287 -6.338 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.574 -8.343 2.032 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.744 -9.800 2.589 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.341 -8.199 2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.453 -9.719 3.111 1.00 0.00 H new ATOM 123 N TYR A 10 1.227 -2.509 2.590 1.00 0.00 N ATOM 124 CA TYR A 10 2.487 -2.305 3.369 1.00 0.00 C ATOM 125 C TYR A 10 3.348 -1.201 2.747 1.00 0.00 C ATOM 126 O TYR A 10 4.376 -0.834 3.280 1.00 0.00 O ATOM 127 CB TYR A 10 3.219 -3.646 3.295 1.00 0.00 C ATOM 128 CG TYR A 10 2.818 -4.510 4.465 1.00 0.00 C ATOM 129 CD1 TYR A 10 1.477 -4.581 4.858 1.00 0.00 C ATOM 130 CD2 TYR A 10 3.791 -5.241 5.161 1.00 0.00 C ATOM 131 CE1 TYR A 10 1.106 -5.382 5.944 1.00 0.00 C ATOM 132 CE2 TYR A 10 3.419 -6.042 6.247 1.00 0.00 C ATOM 133 CZ TYR A 10 2.077 -6.112 6.639 1.00 0.00 C ATOM 134 OH TYR A 10 1.712 -6.903 7.709 1.00 0.00 O ATOM 0 H TYR A 10 1.347 -2.946 1.676 1.00 0.00 H new ATOM 0 HA TYR A 10 2.279 -1.998 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.980 -4.151 2.359 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.297 -3.484 3.303 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.727 -4.017 4.323 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.827 -5.186 4.860 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.070 -5.437 6.246 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.168 -6.606 6.783 1.00 0.00 H new ATOM 0 HH TYR A 10 2.507 -7.342 8.078 1.00 0.00 H new ATOM 144 N ARG A 11 2.951 -0.677 1.624 1.00 0.00 N ATOM 145 CA ARG A 11 3.768 0.390 0.978 1.00 0.00 C ATOM 146 C ARG A 11 3.448 1.761 1.575 1.00 0.00 C ATOM 147 O ARG A 11 3.947 2.775 1.130 1.00 0.00 O ATOM 148 CB ARG A 11 3.389 0.332 -0.501 1.00 0.00 C ATOM 149 CG ARG A 11 4.365 -0.585 -1.237 1.00 0.00 C ATOM 150 CD ARG A 11 3.755 -1.983 -1.363 1.00 0.00 C ATOM 151 NE ARG A 11 4.787 -2.905 -0.810 1.00 0.00 N ATOM 152 CZ ARG A 11 4.744 -4.180 -1.087 1.00 0.00 C ATOM 153 NH1 ARG A 11 3.806 -4.652 -1.863 1.00 0.00 N ATOM 154 NH2 ARG A 11 5.643 -4.986 -0.592 1.00 0.00 N ATOM 0 H ARG A 11 2.100 -0.938 1.125 1.00 0.00 H new ATOM 0 HA ARG A 11 4.836 0.238 1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.370 -0.038 -0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.414 1.332 -0.934 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.584 -0.182 -2.226 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.310 -0.636 -0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.820 -2.057 -0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.528 -2.222 -2.402 1.00 0.00 H new ATOM 0 HE ARG A 11 5.529 -2.539 -0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.104 -4.024 -2.255 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.775 -5.649 -2.078 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.379 -4.620 0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.609 -5.982 -0.808 1.00 0.00 H new