USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 84 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 8 TYR OH : rot -165:sc= 0.886 USER MOD Single : A 20 TYR OH : rot -16:sc= 0.581 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 -4.579 -3.334 0.794 1.00 0.00 N ATOM 33 CA CYS A 3 -4.304 -2.627 2.038 1.00 0.00 C ATOM 34 C CYS A 3 -5.373 -1.530 2.221 1.00 0.00 C ATOM 35 O CYS A 3 -6.288 -1.451 1.400 1.00 0.00 O ATOM 36 CB CYS A 3 -2.861 -2.111 1.948 1.00 0.00 C ATOM 37 SG CYS A 3 -1.639 -3.413 1.632 1.00 0.00 S ATOM 0 HA CYS A 3 -4.369 -3.256 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.800 -1.367 1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.607 -1.605 2.879 1.00 0.00 H new ATOM 42 N PRO A 4 -5.320 -0.688 3.271 1.00 0.00 N ATOM 43 CA PRO A 4 -6.318 0.351 3.502 1.00 0.00 C ATOM 44 C PRO A 4 -6.492 1.288 2.303 1.00 0.00 C ATOM 45 O PRO A 4 -5.510 1.699 1.688 1.00 0.00 O ATOM 46 CB PRO A 4 -5.855 1.102 4.752 1.00 0.00 C ATOM 47 CG PRO A 4 -5.107 0.018 5.524 1.00 0.00 C ATOM 48 CD PRO A 4 -4.402 -0.735 4.398 1.00 0.00 C ATOM 0 HA PRO A 4 -7.305 -0.090 3.642 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.209 1.944 4.504 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.695 1.501 5.321 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.401 0.439 6.240 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.784 -0.626 6.085 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.449 -0.268 4.149 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.187 -1.764 4.687 1.00 0.00 H new ATOM 56 N ALA A 5 -7.752 1.608 1.980 1.00 0.00 N ATOM 57 CA ALA A 5 -8.154 2.364 0.799 1.00 0.00 C ATOM 58 C ALA A 5 -7.381 3.674 0.630 1.00 0.00 C ATOM 59 O ALA A 5 -6.994 4.010 -0.486 1.00 0.00 O ATOM 60 CB ALA A 5 -9.659 2.636 0.861 1.00 0.00 C ATOM 0 H ALA A 5 -8.545 1.334 2.560 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.915 1.756 -0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -9.963 3.201 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -10.199 1.690 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.888 3.212 1.758 1.00 0.00 H new ATOM 66 N VAL A 6 -7.159 4.403 1.732 1.00 0.00 N ATOM 67 CA VAL A 6 -6.465 5.687 1.756 1.00 0.00 C ATOM 68 C VAL A 6 -5.101 5.638 1.055 1.00 0.00 C ATOM 69 O VAL A 6 -4.699 6.620 0.434 1.00 0.00 O ATOM 70 CB VAL A 6 -6.360 6.192 3.207 1.00 0.00 C ATOM 71 CG1 VAL A 6 -5.484 5.292 4.092 1.00 0.00 C ATOM 72 CG2 VAL A 6 -5.833 7.631 3.259 1.00 0.00 C ATOM 0 H VAL A 6 -7.469 4.102 2.656 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.055 6.402 1.182 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.374 6.162 3.606 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.448 5.699 5.102 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.906 4.288 4.120 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.475 5.250 3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.770 7.958 4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.843 7.672 2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.511 8.287 2.712 1.00 0.00 H new ATOM 82 N CYS A 7 -4.393 4.505 1.142 1.00 0.00 N ATOM 83 CA CYS A 7 -3.094 4.326 0.509 1.00 0.00 C ATOM 84 C CYS A 7 -3.168 4.496 -1.008 1.00 0.00 C ATOM 85 O CYS A 7 -2.239 5.016 -1.620 1.00 0.00 O ATOM 86 CB CYS A 7 -2.531 2.949 0.859 1.00 0.00 C ATOM 87 SG CYS A 7 -2.006 2.789 2.580 1.00 0.00 S ATOM 0 H CYS A 7 -4.713 3.686 1.658 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.429 5.101 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.288 2.194 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.682 2.739 0.209 1.00 0.00 H new ATOM 92 N TYR A 8 -4.268 4.051 -1.615 1.00 0.00 N ATOM 93 CA TYR A 8 -4.476 4.111 -3.051 1.00 0.00 C ATOM 94 C TYR A 8 -5.149 5.441 -3.395 1.00 0.00 C ATOM 95 O TYR A 8 -4.725 6.134 -4.317 1.00 0.00 O ATOM 96 CB TYR A 8 -5.311 2.901 -3.486 1.00 0.00 C ATOM 97 CG TYR A 8 -4.734 1.575 -3.017 1.00 0.00 C ATOM 98 CD1 TYR A 8 -5.072 1.076 -1.746 1.00 0.00 C ATOM 99 CD2 TYR A 8 -3.798 0.883 -3.809 1.00 0.00 C ATOM 100 CE1 TYR A 8 -4.507 -0.123 -1.286 1.00 0.00 C ATOM 101 CE2 TYR A 8 -3.255 -0.335 -3.358 1.00 0.00 C ATOM 102 CZ TYR A 8 -3.618 -0.842 -2.098 1.00 0.00 C ATOM 103 OH TYR A 8 -3.115 -2.028 -1.652 1.00 0.00 O ATOM 0 H TYR A 8 -5.049 3.633 -1.109 1.00 0.00 H new ATOM 0 HA TYR A 8 -3.530 4.067 -3.591 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -6.323 3.007 -3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.387 2.892 -4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.768 1.617 -1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.496 1.287 -4.764 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.758 -0.494 -0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.560 -0.880 -3.980 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.345 -2.284 -2.202 1.00 0.00 H new ATOM 194 N CYS A 15 1.307 3.491 2.389 1.00 0.00 N ATOM 195 CA CYS A 15 1.580 2.069 2.545 1.00 0.00 C ATOM 196 C CYS A 15 2.959 1.752 1.955 1.00 0.00 C ATOM 197 O CYS A 15 3.480 2.533 1.160 1.00 0.00 O ATOM 198 CB CYS A 15 0.519 1.265 1.783 1.00 0.00 C ATOM 199 SG CYS A 15 -1.064 0.977 2.617 1.00 0.00 S ATOM 0 HA CYS A 15 1.558 1.806 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.317 1.779 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.948 0.296 1.530 1.00 0.00 H new ATOM 204 N PRO A 16 3.562 0.606 2.318 1.00 0.00 N ATOM 205 CA PRO A 16 4.792 0.130 1.703 1.00 0.00 C ATOM 206 C PRO A 16 4.547 -0.315 0.257 1.00 0.00 C ATOM 207 O PRO A 16 3.405 -0.473 -0.173 1.00 0.00 O ATOM 208 CB PRO A 16 5.253 -1.040 2.578 1.00 0.00 C ATOM 209 CG PRO A 16 3.939 -1.593 3.126 1.00 0.00 C ATOM 210 CD PRO A 16 3.114 -0.325 3.342 1.00 0.00 C ATOM 0 HA PRO A 16 5.549 0.912 1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.796 -1.787 2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.917 -0.710 3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.460 -2.274 2.423 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.086 -2.145 4.054 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.047 -0.529 3.248 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.274 0.082 4.340 1.00 0.00 H new ATOM 218 N ASP A 17 5.643 -0.522 -0.483 1.00 0.00 N ATOM 219 CA ASP A 17 5.642 -0.910 -1.890 1.00 0.00 C ATOM 220 C ASP A 17 4.773 -2.141 -2.154 1.00 0.00 C ATOM 221 O ASP A 17 4.065 -2.177 -3.157 1.00 0.00 O ATOM 222 CB ASP A 17 7.078 -1.166 -2.358 1.00 0.00 C ATOM 223 CG ASP A 17 7.947 0.083 -2.232 1.00 0.00 C ATOM 224 OD1 ASP A 17 8.497 0.282 -1.127 1.00 0.00 O ATOM 225 OD2 ASP A 17 8.043 0.816 -3.240 1.00 0.00 O ATOM 0 H ASP A 17 6.584 -0.419 -0.102 1.00 0.00 H new ATOM 0 HA ASP A 17 5.210 -0.086 -2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.514 -1.973 -1.769 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.068 -1.499 -3.396 1.00 0.00 H new ATOM 230 N VAL A 18 4.834 -3.132 -1.253 1.00 0.00 N ATOM 231 CA VAL A 18 4.124 -4.406 -1.330 1.00 0.00 C ATOM 232 C VAL A 18 2.644 -4.216 -1.683 1.00 0.00 C ATOM 233 O VAL A 18 2.112 -4.933 -2.528 1.00 0.00 O ATOM 234 CB VAL A 18 4.290 -5.168 0.000 1.00 0.00 C ATOM 235 CG1 VAL A 18 3.520 -6.497 -0.017 1.00 0.00 C ATOM 236 CG2 VAL A 18 5.768 -5.472 0.284 1.00 0.00 C ATOM 0 H VAL A 18 5.408 -3.058 -0.413 1.00 0.00 H new ATOM 0 HA VAL A 18 4.561 -4.996 -2.136 1.00 0.00 H new ATOM 0 HB VAL A 18 3.889 -4.523 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.658 -7.010 0.935 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.459 -6.301 -0.173 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.896 -7.125 -0.825 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.854 -6.010 1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.175 -6.084 -0.521 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.326 -4.538 0.346 1.00 0.00 H new ATOM 246 N CYS A 19 1.985 -3.252 -1.030 1.00 0.00 N ATOM 247 CA CYS A 19 0.570 -2.960 -1.217 1.00 0.00 C ATOM 248 C CYS A 19 0.246 -2.538 -2.650 1.00 0.00 C ATOM 249 O CYS A 19 -0.830 -2.861 -3.150 1.00 0.00 O ATOM 250 CB CYS A 19 0.156 -1.861 -0.237 1.00 0.00 C ATOM 251 SG CYS A 19 0.130 -2.394 1.493 1.00 0.00 S ATOM 0 H CYS A 19 2.434 -2.645 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 19 0.008 -3.874 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.842 -1.020 -0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.835 -1.498 -0.510 1.00 0.00 H new ATOM 256 N TYR A 20 1.162 -1.813 -3.301 1.00 0.00 N ATOM 257 CA TYR A 20 0.950 -1.243 -4.623 1.00 0.00 C ATOM 258 C TYR A 20 1.382 -2.222 -5.715 1.00 0.00 C ATOM 259 O TYR A 20 0.639 -2.436 -6.671 1.00 0.00 O ATOM 260 CB TYR A 20 1.714 0.082 -4.730 1.00 0.00 C ATOM 261 CG TYR A 20 1.358 1.097 -3.658 1.00 0.00 C ATOM 262 CD1 TYR A 20 0.031 1.545 -3.525 1.00 0.00 C ATOM 263 CD2 TYR A 20 2.353 1.612 -2.806 1.00 0.00 C ATOM 264 CE1 TYR A 20 -0.302 2.491 -2.542 1.00 0.00 C ATOM 265 CE2 TYR A 20 2.025 2.583 -1.844 1.00 0.00 C ATOM 266 CZ TYR A 20 0.699 3.028 -1.711 1.00 0.00 C ATOM 267 OH TYR A 20 0.398 3.978 -0.779 1.00 0.00 O ATOM 0 H TYR A 20 2.083 -1.606 -2.913 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.113 -1.050 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.783 -0.123 -4.679 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.521 0.521 -5.709 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.735 1.160 -4.182 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.371 1.260 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.328 2.807 -2.423 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.795 2.989 -1.205 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.481 4.363 -0.977 1.00 0.00 H new ATOM 277 N VAL A 21 2.580 -2.803 -5.575 1.00 0.00 N ATOM 278 CA VAL A 21 3.178 -3.720 -6.536 1.00 0.00 C ATOM 279 C VAL A 21 3.810 -4.900 -5.795 1.00 0.00 C ATOM 280 O VAL A 21 4.313 -4.750 -4.685 1.00 0.00 O ATOM 281 CB VAL A 21 4.211 -2.986 -7.414 1.00 0.00 C ATOM 282 CG1 VAL A 21 3.533 -1.939 -8.306 1.00 0.00 C ATOM 283 CG2 VAL A 21 5.322 -2.312 -6.596 1.00 0.00 C ATOM 0 H VAL A 21 3.173 -2.638 -4.762 1.00 0.00 H new ATOM 0 HA VAL A 21 2.403 -4.105 -7.198 1.00 0.00 H new ATOM 0 HB VAL A 21 4.674 -3.754 -8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.285 -1.437 -8.914 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.809 -2.429 -8.956 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.022 -1.205 -7.682 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.018 -1.812 -7.270 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.882 -1.579 -5.920 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.856 -3.066 -6.017 1.00 0.00 H new