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 Set 1.1: 1 2 ASN : amide:sc= -0.499 X(o=0.69,f=1) USER MOD Set 1.2: 1 11 SER OG : rot -84:sc= 1.18 USER MOD Single : 1 1 CYS N :NH3+ -110:sc= 0.0542 (180deg=0) USER MOD Single : 1 4 SER OG : rot 180:sc= 0.268 USER MOD Single : 1 10 HIS : no HD1:sc= -0.382 X(o=-0.38,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.357 18.469 12.528 1.00 0.00 N ATOM 2 CA CYS 1 1 13.468 19.377 12.890 1.00 0.00 C ATOM 3 C CYS 1 1 14.820 18.788 12.680 1.00 0.00 C ATOM 4 O CYS 1 1 14.970 17.570 12.586 1.00 0.00 O ATOM 5 CB CYS 1 1 13.220 19.897 14.317 1.00 0.00 C ATOM 6 SG CYS 1 1 14.238 21.295 14.871 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.885 18.822 11.671 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.732 17.516 12.349 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.672 18.430 13.309 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.473 20.225 12.205 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.173 20.188 14.394 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.373 19.070 15.011 1.00 0.00 H new ATOM 13 N ASN 1 2 15.872 19.617 12.549 1.00 0.00 N ATOM 14 CA ASN 1 2 17.160 19.137 12.155 1.00 0.00 C ATOM 15 C ASN 1 2 17.988 18.757 13.335 1.00 0.00 C ATOM 16 O ASN 1 2 19.091 19.251 13.564 1.00 0.00 O ATOM 17 CB ASN 1 2 17.939 20.078 11.221 1.00 0.00 C ATOM 18 CG ASN 1 2 17.243 21.398 10.921 1.00 0.00 C ATOM 19 OD1 ASN 1 2 16.835 21.644 9.787 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.155 22.309 11.927 1.00 0.00 N ATOM 0 H ASN 1 2 15.830 20.622 12.717 1.00 0.00 H new ATOM 0 HA ASN 1 2 16.952 18.245 11.563 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.910 20.289 11.668 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.127 19.560 10.280 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.742 23.225 11.751 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.502 22.076 12.858 1.00 0.00 H new ATOM 27 N CYS 1 3 17.486 17.822 14.160 1.00 0.00 N ATOM 28 CA CYS 1 3 18.185 17.331 15.307 1.00 0.00 C ATOM 29 C CYS 1 3 19.021 16.155 14.933 1.00 0.00 C ATOM 30 O CYS 1 3 18.755 15.026 15.341 1.00 0.00 O ATOM 31 CB CYS 1 3 17.238 17.005 16.474 1.00 0.00 C ATOM 32 SG CYS 1 3 18.080 16.363 17.949 1.00 0.00 S ATOM 0 H CYS 1 3 16.569 17.395 14.026 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.842 18.125 15.662 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.688 17.906 16.745 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.504 16.272 16.139 1.00 0.00 H new ATOM 37 N SER 1 4 20.092 16.346 14.143 1.00 0.00 N ATOM 38 CA SER 1 4 21.057 15.319 13.901 1.00 0.00 C ATOM 39 C SER 1 4 22.183 15.429 14.871 1.00 0.00 C ATOM 40 O SER 1 4 22.093 16.128 15.879 1.00 0.00 O ATOM 41 CB SER 1 4 21.568 15.317 12.449 1.00 0.00 C ATOM 42 OG SER 1 4 22.186 14.086 12.101 1.00 0.00 O ATOM 0 H SER 1 4 20.291 17.225 13.666 1.00 0.00 H new ATOM 0 HA SER 1 4 20.557 14.362 14.050 1.00 0.00 H new ATOM 0 HB2 SER 1 4 20.735 15.508 11.772 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.281 16.131 12.315 1.00 0.00 H new ATOM 0 HG SER 1 4 22.494 14.126 11.172 1.00 0.00 H new ATOM 48 N ARG 1 5 23.323 14.761 14.618 1.00 0.00 N ATOM 49 CA ARG 1 5 24.450 14.725 15.496 1.00 0.00 C ATOM 50 C ARG 1 5 25.107 16.048 15.685 1.00 0.00 C ATOM 51 O ARG 1 5 25.507 16.402 16.793 1.00 0.00 O ATOM 52 CB ARG 1 5 25.477 13.674 15.041 1.00 0.00 C ATOM 53 CG ARG 1 5 26.636 13.487 16.021 1.00 0.00 C ATOM 54 CD ARG 1 5 27.816 12.651 15.520 1.00 0.00 C ATOM 55 NE ARG 1 5 27.325 11.268 15.261 1.00 0.00 N ATOM 56 CZ ARG 1 5 27.641 10.520 14.164 1.00 0.00 C ATOM 57 NH1 ARG 1 5 28.196 11.064 13.042 1.00 0.00 N ATOM 58 NH2 ARG 1 5 27.347 9.188 14.175 1.00 0.00 N ATOM 0 H ARG 1 5 23.465 14.222 13.763 1.00 0.00 H new ATOM 0 HA ARG 1 5 24.052 14.439 16.470 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 24.970 12.719 14.904 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.877 13.965 14.070 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 27.009 14.472 16.303 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 26.247 13.022 16.927 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 28.231 13.085 14.610 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 28.616 12.639 16.261 1.00 0.00 H new ATOM 0 HE ARG 1 5 26.707 10.849 15.956 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 28.389 12.065 13.002 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 28.417 10.470 12.243 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 26.900 8.771 14.992 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 27.574 8.609 13.367 1.00 0.00 H new ATOM 72 N TRP 1 6 25.234 16.862 14.621 1.00 0.00 N ATOM 73 CA TRP 1 6 25.821 18.164 14.684 1.00 0.00 C ATOM 74 C TRP 1 6 24.753 19.187 14.866 1.00 0.00 C ATOM 75 O TRP 1 6 24.440 19.964 13.964 1.00 0.00 O ATOM 76 CB TRP 1 6 26.691 18.450 13.449 1.00 0.00 C ATOM 77 CG TRP 1 6 28.176 18.555 13.698 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.252 17.897 13.175 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.704 19.651 14.469 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.412 18.508 13.572 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.098 19.591 14.359 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.082 20.639 15.180 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.883 20.529 14.971 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 28.886 21.562 15.807 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.256 21.511 15.701 1.00 0.00 C ATOM 0 H TRP 1 6 24.917 16.605 13.686 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.488 18.209 15.545 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.520 17.660 12.717 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.351 19.382 12.997 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.197 17.024 12.542 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.355 18.208 13.324 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.005 20.692 15.247 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.959 20.499 14.884 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 28.431 22.345 16.396 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 30.853 22.259 16.202 1.00 0.00 H new ATOM 96 N ALA 1 7 24.099 19.260 16.039 1.00 0.00 N ATOM 97 CA ALA 1 7 23.080 20.225 16.317 1.00 0.00 C ATOM 98 C ALA 1 7 23.626 21.471 16.926 1.00 0.00 C ATOM 99 O ALA 1 7 23.576 21.685 18.136 1.00 0.00 O ATOM 100 CB ALA 1 7 22.001 19.559 17.187 1.00 0.00 C ATOM 0 H ALA 1 7 24.285 18.628 16.818 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.628 20.551 15.381 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.215 20.281 17.409 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.574 18.711 16.651 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.448 19.212 18.119 1.00 0.00 H new ATOM 106 N ARG 1 8 24.161 22.372 16.084 1.00 0.00 N ATOM 107 CA ARG 1 8 24.757 23.613 16.470 1.00 0.00 C ATOM 108 C ARG 1 8 23.802 24.757 16.463 1.00 0.00 C ATOM 109 O ARG 1 8 23.956 25.760 17.158 1.00 0.00 O ATOM 110 CB ARG 1 8 25.946 23.956 15.557 1.00 0.00 C ATOM 111 CG ARG 1 8 25.700 24.364 14.104 1.00 0.00 C ATOM 112 CD ARG 1 8 26.896 25.189 13.623 1.00 0.00 C ATOM 113 NE ARG 1 8 26.645 26.568 14.128 1.00 0.00 N ATOM 114 CZ ARG 1 8 27.602 27.513 14.355 1.00 0.00 C ATOM 115 NH1 ARG 1 8 28.908 27.385 13.974 1.00 0.00 N ATOM 116 NH2 ARG 1 8 27.258 28.646 15.035 1.00 0.00 N ATOM 0 H ARG 1 8 24.178 22.225 15.075 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.093 23.468 17.497 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.497 24.767 16.033 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.605 23.088 15.543 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 25.573 23.480 13.479 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 24.782 24.946 14.024 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.832 24.791 14.014 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 26.973 25.175 12.536 1.00 0.00 H new ATOM 0 HE ARG 1 8 25.677 26.827 14.320 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 29.217 26.543 13.488 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 29.573 28.131 14.175 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 26.300 28.773 15.363 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 27.959 29.365 15.215 1.00 0.00 H new ATOM 130 N ASP 1 9 22.775 24.622 15.604 1.00 0.00 N ATOM 131 CA ASP 1 9 21.753 25.588 15.344 1.00 0.00 C ATOM 132 C ASP 1 9 20.886 25.849 16.527 1.00 0.00 C ATOM 133 O ASP 1 9 20.769 25.049 17.454 1.00 0.00 O ATOM 134 CB ASP 1 9 20.961 25.081 14.127 1.00 0.00 C ATOM 135 CG ASP 1 9 20.065 26.111 13.455 1.00 0.00 C ATOM 136 OD1 ASP 1 9 18.993 26.463 14.018 1.00 0.00 O ATOM 137 OD2 ASP 1 9 20.406 26.542 12.321 1.00 0.00 O ATOM 0 H ASP 1 9 22.651 23.774 15.051 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.200 26.558 15.128 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.667 24.702 13.388 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.345 24.239 14.441 1.00 0.00 H new ATOM 142 N HIS 1 10 20.215 27.014 16.550 1.00 0.00 N ATOM 143 CA HIS 1 10 19.382 27.415 17.641 1.00 0.00 C ATOM 144 C HIS 1 10 18.047 26.752 17.620 1.00 0.00 C ATOM 145 O HIS 1 10 17.284 26.807 18.583 1.00 0.00 O ATOM 146 CB HIS 1 10 19.205 28.939 17.743 1.00 0.00 C ATOM 147 CG HIS 1 10 20.516 29.666 17.677 1.00 0.00 C ATOM 148 ND1 HIS 1 10 20.589 31.042 17.595 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.796 29.232 17.829 1.00 0.00 C ATOM 150 CE1 HIS 1 10 21.907 31.362 17.701 1.00 0.00 C ATOM 151 NE2 HIS 1 10 22.672 30.296 17.841 1.00 0.00 N ATOM 0 H HIS 1 10 20.252 27.695 15.791 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.918 27.082 18.530 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.559 29.283 16.935 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.702 29.183 18.679 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 22.086 28.196 17.927 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 22.284 32.374 17.674 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 23.687 30.266 17.937 1.00 0.00 H new ATOM 159 N SER 1 11 17.705 26.066 16.515 1.00 0.00 N ATOM 160 CA SER 1 11 16.536 25.254 16.379 1.00 0.00 C ATOM 161 C SER 1 11 16.679 23.890 16.962 1.00 0.00 C ATOM 162 O SER 1 11 16.571 22.883 16.264 1.00 0.00 O ATOM 163 CB SER 1 11 16.105 25.137 14.908 1.00 0.00 C ATOM 164 OG SER 1 11 17.137 24.633 14.071 1.00 0.00 O ATOM 0 H SER 1 11 18.276 26.079 15.670 1.00 0.00 H new ATOM 0 HA SER 1 11 15.765 25.770 16.952 1.00 0.00 H new ATOM 0 HB2 SER 1 11 15.236 24.483 14.840 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.796 26.117 14.546 1.00 0.00 H new ATOM 0 HG SER 1 11 17.723 25.368 13.796 1.00 0.00 H new ATOM 170 N ARG 1 12 16.903 23.748 18.280 1.00 0.00 N ATOM 171 CA ARG 1 12 17.027 22.455 18.876 1.00 0.00 C ATOM 172 C ARG 1 12 15.689 21.931 19.268 1.00 0.00 C ATOM 173 O ARG 1 12 15.205 22.158 20.376 1.00 0.00 O ATOM 174 CB ARG 1 12 17.942 22.390 20.111 1.00 0.00 C ATOM 175 CG ARG 1 12 18.170 20.986 20.678 1.00 0.00 C ATOM 176 CD ARG 1 12 19.024 20.996 21.947 1.00 0.00 C ATOM 177 NE ARG 1 12 18.899 19.652 22.578 1.00 0.00 N ATOM 178 CZ ARG 1 12 19.671 18.555 22.325 1.00 0.00 C ATOM 179 NH1 ARG 1 12 20.758 18.570 21.499 1.00 0.00 N ATOM 180 NH2 ARG 1 12 19.296 17.387 22.923 1.00 0.00 N ATOM 0 H ARG 1 12 16.998 24.527 18.932 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.493 21.846 18.102 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.909 22.821 19.851 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.514 23.016 20.894 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.207 20.525 20.896 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 18.655 20.367 19.923 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.065 21.212 21.707 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 18.686 21.774 22.631 1.00 0.00 H new ATOM 0 HE ARG 1 12 18.159 19.540 23.271 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 21.032 19.434 21.032 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 21.296 17.717 21.349 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 18.473 17.364 23.526 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 19.838 16.537 22.767 1.00 0.00 H new ATOM 194 N CYS 1 13 14.996 21.196 18.380 1.00 0.00 N ATOM 195 CA CYS 1 13 13.694 20.657 18.627 1.00 0.00 C ATOM 196 C CYS 1 13 13.751 19.217 19.001 1.00 0.00 C ATOM 197 O CYS 1 13 12.876 18.428 18.644 1.00 0.00 O ATOM 198 CB CYS 1 13 12.767 20.752 17.404 1.00 0.00 C ATOM 199 SG CYS 1 13 13.051 22.148 16.277 1.00 0.00 S ATOM 0 H CYS 1 13 15.357 20.968 17.453 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.300 21.260 19.445 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.860 19.828 16.833 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.738 20.805 17.759 1.00 0.00 H new ATOM 204 N CYS 1 14 14.809 18.780 19.709 1.00 0.00 N ATOM 205 CA CYS 1 14 15.098 17.387 19.854 1.00 0.00 C ATOM 206 C CYS 1 14 14.143 16.612 20.750 1.00 0.00 C ATOM 207 O CYS 1 14 13.852 15.436 20.405 1.00 0.00 O ATOM 208 CB CYS 1 14 16.525 17.144 20.374 1.00 0.00 C ATOM 209 SG CYS 1 14 17.839 17.833 19.327 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.674 17.136 21.796 1.00 0.00 O ATOM 0 H CYS 1 14 15.468 19.397 20.184 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.977 17.010 18.839 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.612 17.573 21.372 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.683 16.070 20.473 1.00 0.00 H new