USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 : 1 1 CYS N :NH3+ -133:sc= 0.0601 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= -0.242 K(o=-0.24,f=-2.2!) USER MOD Single : 1 4 SER OG : rot 180:sc=-0.000146 USER MOD Single : 1 10 HIS : no HD1:sc= -0.0153 X(o=-0.015,f=-0.015) USER MOD Single : 1 11 SER OG : rot -71:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 15.407 15.784 12.196 1.00 0.00 N ATOM 2 CA CYS 1 1 15.401 17.264 12.210 1.00 0.00 C ATOM 3 C CYS 1 1 16.701 17.780 12.719 1.00 0.00 C ATOM 4 O CYS 1 1 17.749 17.167 12.517 1.00 0.00 O ATOM 5 CB CYS 1 1 14.203 17.812 13.004 1.00 0.00 C ATOM 6 SG CYS 1 1 13.648 19.468 12.507 1.00 0.00 S ATOM 0 H1 CYS 1 1 15.044 15.444 11.283 1.00 0.00 H new ATOM 0 H2 CYS 1 1 16.379 15.439 12.332 1.00 0.00 H new ATOM 0 H3 CYS 1 1 14.803 15.427 12.963 1.00 0.00 H new ATOM 0 HA CYS 1 1 15.282 17.622 11.187 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 13.369 17.119 12.899 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 14.467 17.835 14.061 1.00 0.00 H new ATOM 13 N ASN 1 2 16.704 18.908 13.453 1.00 0.00 N ATOM 14 CA ASN 1 2 17.926 19.508 13.890 1.00 0.00 C ATOM 15 C ASN 1 2 18.303 19.034 15.251 1.00 0.00 C ATOM 16 O ASN 1 2 19.268 19.508 15.849 1.00 0.00 O ATOM 17 CB ASN 1 2 17.995 21.044 13.883 1.00 0.00 C ATOM 18 CG ASN 1 2 17.241 21.702 12.736 1.00 0.00 C ATOM 19 OD1 ASN 1 2 16.734 21.094 11.795 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.091 23.054 12.787 1.00 0.00 N ATOM 0 H ASN 1 2 15.861 19.404 13.743 1.00 0.00 H new ATOM 0 HA ASN 1 2 18.630 19.178 13.127 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 17.596 21.418 14.826 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 19.041 21.348 13.836 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.569 23.537 12.056 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.501 23.584 13.556 1.00 0.00 H new ATOM 27 N CYS 1 3 17.587 18.042 15.808 1.00 0.00 N ATOM 28 CA CYS 1 3 18.014 17.284 16.942 1.00 0.00 C ATOM 29 C CYS 1 3 18.889 16.145 16.542 1.00 0.00 C ATOM 30 O CYS 1 3 19.045 15.145 17.240 1.00 0.00 O ATOM 31 CB CYS 1 3 16.780 16.813 17.731 1.00 0.00 C ATOM 32 SG CYS 1 3 17.075 16.087 19.369 1.00 0.00 S ATOM 0 H CYS 1 3 16.674 17.757 15.454 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.619 17.920 17.588 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.111 17.665 17.854 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.251 16.077 17.125 1.00 0.00 H new ATOM 37 N SER 1 4 19.533 16.259 15.367 1.00 0.00 N ATOM 38 CA SER 1 4 20.473 15.342 14.800 1.00 0.00 C ATOM 39 C SER 1 4 21.836 15.661 15.311 1.00 0.00 C ATOM 40 O SER 1 4 22.019 16.527 16.163 1.00 0.00 O ATOM 41 CB SER 1 4 20.418 15.407 13.265 1.00 0.00 C ATOM 42 OG SER 1 4 21.187 14.413 12.604 1.00 0.00 O ATOM 0 H SER 1 4 19.381 17.065 14.761 1.00 0.00 H new ATOM 0 HA SER 1 4 20.221 14.323 15.094 1.00 0.00 H new ATOM 0 HB2 SER 1 4 19.379 15.315 12.947 1.00 0.00 H new ATOM 0 HB3 SER 1 4 20.764 16.389 12.943 1.00 0.00 H new ATOM 0 HG SER 1 4 21.098 14.522 11.634 1.00 0.00 H new ATOM 48 N ARG 1 5 22.889 14.988 14.811 1.00 0.00 N ATOM 49 CA ARG 1 5 24.246 15.259 15.174 1.00 0.00 C ATOM 50 C ARG 1 5 24.711 16.589 14.691 1.00 0.00 C ATOM 51 O ARG 1 5 25.395 17.316 15.410 1.00 0.00 O ATOM 52 CB ARG 1 5 25.170 14.122 14.705 1.00 0.00 C ATOM 53 CG ARG 1 5 26.636 14.338 15.084 1.00 0.00 C ATOM 54 CD ARG 1 5 27.593 13.230 14.639 1.00 0.00 C ATOM 55 NE ARG 1 5 28.955 13.711 14.999 1.00 0.00 N ATOM 56 CZ ARG 1 5 30.106 13.033 14.711 1.00 0.00 C ATOM 57 NH1 ARG 1 5 30.079 11.839 14.050 1.00 0.00 N ATOM 58 NH2 ARG 1 5 31.306 13.576 15.069 1.00 0.00 N ATOM 0 H ARG 1 5 22.793 14.232 14.133 1.00 0.00 H new ATOM 0 HA ARG 1 5 24.290 15.303 16.262 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 24.825 13.182 15.136 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.093 14.024 13.622 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.971 15.281 14.652 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 26.703 14.441 16.167 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 27.364 12.289 15.140 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 27.512 13.048 13.567 1.00 0.00 H new ATOM 0 HE ARG 1 5 29.034 14.601 15.491 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 29.188 11.436 13.761 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 30.950 11.350 13.845 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 31.336 14.477 15.546 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 32.173 13.080 14.860 1.00 0.00 H new ATOM 72 N TRP 1 6 24.297 17.006 13.482 1.00 0.00 N ATOM 73 CA TRP 1 6 24.472 18.319 12.943 1.00 0.00 C ATOM 74 C TRP 1 6 23.574 19.334 13.563 1.00 0.00 C ATOM 75 O TRP 1 6 22.824 20.041 12.892 1.00 0.00 O ATOM 76 CB TRP 1 6 24.340 18.334 11.411 1.00 0.00 C ATOM 77 CG TRP 1 6 25.671 18.356 10.697 1.00 0.00 C ATOM 78 CD1 TRP 1 6 26.285 17.489 9.839 1.00 0.00 C ATOM 79 CD2 TRP 1 6 26.504 19.528 10.759 1.00 0.00 C ATOM 80 NE1 TRP 1 6 27.439 18.046 9.356 1.00 0.00 N ATOM 81 CE2 TRP 1 6 27.586 19.302 9.898 1.00 0.00 C ATOM 82 CE3 TRP 1 6 26.364 20.705 11.441 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 28.522 20.277 9.690 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 27.297 21.685 11.198 1.00 0.00 C ATOM 85 CH2 TRP 1 6 28.347 21.479 10.335 1.00 0.00 C ATOM 0 H TRP 1 6 23.807 16.384 12.838 1.00 0.00 H new ATOM 0 HA TRP 1 6 25.492 18.605 13.199 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 23.779 17.455 11.093 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 23.760 19.207 11.112 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 25.915 16.508 9.579 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 28.084 17.603 8.702 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 25.555 20.858 12.140 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 29.369 20.109 9.042 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 27.203 22.638 11.696 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 29.051 22.279 10.159 1.00 0.00 H new ATOM 96 N ALA 1 7 23.607 19.481 14.899 1.00 0.00 N ATOM 97 CA ALA 1 7 22.932 20.537 15.589 1.00 0.00 C ATOM 98 C ALA 1 7 23.848 21.691 15.800 1.00 0.00 C ATOM 99 O ALA 1 7 24.539 21.793 16.812 1.00 0.00 O ATOM 100 CB ALA 1 7 22.365 20.018 16.921 1.00 0.00 C ATOM 0 H ALA 1 7 24.116 18.849 15.517 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.098 20.885 14.979 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.853 20.829 17.439 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.660 19.210 16.726 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 23.179 19.647 17.543 1.00 0.00 H new ATOM 106 N ARG 1 8 23.910 22.620 14.828 1.00 0.00 N ATOM 107 CA ARG 1 8 24.739 23.785 14.849 1.00 0.00 C ATOM 108 C ARG 1 8 24.124 24.850 15.690 1.00 0.00 C ATOM 109 O ARG 1 8 24.754 25.460 16.553 1.00 0.00 O ATOM 110 CB ARG 1 8 24.920 24.227 13.387 1.00 0.00 C ATOM 111 CG ARG 1 8 24.976 25.731 13.115 1.00 0.00 C ATOM 112 CD ARG 1 8 25.186 25.924 11.611 1.00 0.00 C ATOM 113 NE ARG 1 8 25.391 27.378 11.355 1.00 0.00 N ATOM 114 CZ ARG 1 8 25.345 27.904 10.096 1.00 0.00 C ATOM 115 NH1 ARG 1 8 25.392 27.128 8.975 1.00 0.00 N ATOM 116 NH2 ARG 1 8 25.225 29.257 9.960 1.00 0.00 N ATOM 0 H ARG 1 8 23.349 22.553 13.979 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.712 23.577 15.295 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 25.840 23.781 13.010 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 24.100 23.808 12.803 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.053 26.213 13.437 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.789 26.191 13.677 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 26.049 25.352 11.271 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 24.322 25.558 11.056 1.00 0.00 H new ATOM 0 HE ARG 1 8 25.571 27.999 12.144 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 25.464 26.114 9.059 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 25.355 27.562 8.053 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 25.172 29.850 10.788 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 25.188 29.675 9.030 1.00 0.00 H new ATOM 130 N ASP 1 9 22.827 25.105 15.450 1.00 0.00 N ATOM 131 CA ASP 1 9 22.116 26.183 16.064 1.00 0.00 C ATOM 132 C ASP 1 9 21.411 25.702 17.286 1.00 0.00 C ATOM 133 O ASP 1 9 21.155 24.510 17.456 1.00 0.00 O ATOM 134 CB ASP 1 9 21.130 26.777 15.043 1.00 0.00 C ATOM 135 CG ASP 1 9 20.551 28.097 15.528 1.00 0.00 C ATOM 136 OD1 ASP 1 9 21.293 29.115 15.519 1.00 0.00 O ATOM 137 OD2 ASP 1 9 19.378 28.121 15.989 1.00 0.00 O ATOM 0 H ASP 1 9 22.257 24.548 14.813 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.812 26.963 16.372 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.639 26.930 14.091 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.321 26.069 14.862 1.00 0.00 H new ATOM 142 N HIS 1 10 21.045 26.624 18.194 1.00 0.00 N ATOM 143 CA HIS 1 10 20.321 26.309 19.387 1.00 0.00 C ATOM 144 C HIS 1 10 18.903 25.899 19.183 1.00 0.00 C ATOM 145 O HIS 1 10 18.344 25.199 20.026 1.00 0.00 O ATOM 146 CB HIS 1 10 20.325 27.470 20.396 1.00 0.00 C ATOM 147 CG HIS 1 10 21.659 28.116 20.624 1.00 0.00 C ATOM 148 ND1 HIS 1 10 22.807 27.418 20.943 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.933 29.429 20.843 1.00 0.00 C ATOM 150 CE1 HIS 1 10 23.706 28.347 21.364 1.00 0.00 C ATOM 151 NE2 HIS 1 10 23.215 29.571 21.334 1.00 0.00 N ATOM 0 H HIS 1 10 21.258 27.617 18.096 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.866 25.448 19.774 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 19.625 28.231 20.052 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 19.950 27.101 21.351 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 21.247 30.243 20.659 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 24.709 28.110 21.687 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 23.681 30.434 21.613 1.00 0.00 H new ATOM 159 N SER 1 11 18.250 26.295 18.076 1.00 0.00 N ATOM 160 CA SER 1 11 16.863 26.063 17.820 1.00 0.00 C ATOM 161 C SER 1 11 16.554 24.699 17.305 1.00 0.00 C ATOM 162 O SER 1 11 16.070 24.512 16.190 1.00 0.00 O ATOM 163 CB SER 1 11 16.266 27.125 16.881 1.00 0.00 C ATOM 164 OG SER 1 11 16.923 27.192 15.624 1.00 0.00 O ATOM 0 H SER 1 11 18.713 26.802 17.322 1.00 0.00 H new ATOM 0 HA SER 1 11 16.391 26.142 18.799 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.210 26.907 16.721 1.00 0.00 H new ATOM 0 HB3 SER 1 11 16.320 28.100 17.365 1.00 0.00 H new ATOM 0 HG SER 1 11 17.815 27.581 15.741 1.00 0.00 H new ATOM 170 N ARG 1 12 16.806 23.650 18.109 1.00 0.00 N ATOM 171 CA ARG 1 12 16.673 22.294 17.677 1.00 0.00 C ATOM 172 C ARG 1 12 15.262 21.819 17.766 1.00 0.00 C ATOM 173 O ARG 1 12 14.476 22.314 18.572 1.00 0.00 O ATOM 174 CB ARG 1 12 17.588 21.299 18.409 1.00 0.00 C ATOM 175 CG ARG 1 12 19.008 21.783 18.713 1.00 0.00 C ATOM 176 CD ARG 1 12 19.680 20.842 19.715 1.00 0.00 C ATOM 177 NE ARG 1 12 20.898 21.500 20.268 1.00 0.00 N ATOM 178 CZ ARG 1 12 21.287 21.345 21.567 1.00 0.00 C ATOM 179 NH1 ARG 1 12 20.663 20.472 22.411 1.00 0.00 N ATOM 180 NH2 ARG 1 12 22.330 22.072 22.063 1.00 0.00 N ATOM 0 H ARG 1 12 17.108 23.746 19.078 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.993 22.315 16.635 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 17.111 21.024 19.350 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.657 20.392 17.809 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 19.591 21.824 17.793 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 18.977 22.795 19.117 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 18.988 20.596 20.521 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.948 19.905 19.228 1.00 0.00 H new ATOM 0 HE ARG 1 12 21.461 22.087 19.653 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 19.880 19.911 22.076 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 20.980 20.381 23.376 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 22.822 22.734 21.462 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 22.618 21.954 23.034 1.00 0.00 H new ATOM 194 N CYS 1 13 14.840 20.834 16.954 1.00 0.00 N ATOM 195 CA CYS 1 13 13.462 20.488 16.800 1.00 0.00 C ATOM 196 C CYS 1 13 12.929 19.500 17.780 1.00 0.00 C ATOM 197 O CYS 1 13 11.744 19.173 17.742 1.00 0.00 O ATOM 198 CB CYS 1 13 13.195 19.881 15.412 1.00 0.00 C ATOM 199 SG CYS 1 13 14.112 20.683 14.065 1.00 0.00 S ATOM 0 H CYS 1 13 15.472 20.265 16.391 1.00 0.00 H new ATOM 0 HA CYS 1 13 12.956 21.440 16.960 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 13.454 18.822 15.434 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 12.128 19.944 15.199 1.00 0.00 H new ATOM 204 N CYS 1 14 13.782 18.959 18.668 1.00 0.00 N ATOM 205 CA CYS 1 14 13.408 17.980 19.641 1.00 0.00 C ATOM 206 C CYS 1 14 12.414 18.554 20.641 1.00 0.00 C ATOM 207 O CYS 1 14 11.306 17.978 20.810 1.00 0.00 O ATOM 208 CB CYS 1 14 14.590 17.399 20.433 1.00 0.00 C ATOM 209 SG CYS 1 14 15.135 15.762 19.865 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.700 19.607 21.271 1.00 0.00 O ATOM 0 H CYS 1 14 14.769 19.213 18.710 1.00 0.00 H new ATOM 0 HA CYS 1 14 12.962 17.173 19.060 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.430 18.091 20.370 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 14.310 17.332 21.484 1.00 0.00 H new