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+ -122:sc= 0.133 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : 1 4 SER OG : rot 180:sc= 0.00642 USER MOD Single : 1 10 HIS : no HD1:sc= -0.0637 X(o=-0.064,f=0) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.465 18.191 13.295 1.00 0.00 N ATOM 2 CA CYS 1 1 13.306 19.407 13.338 1.00 0.00 C ATOM 3 C CYS 1 1 14.751 19.047 13.270 1.00 0.00 C ATOM 4 O CYS 1 1 15.095 17.871 13.168 1.00 0.00 O ATOM 5 CB CYS 1 1 12.905 20.211 14.586 1.00 0.00 C ATOM 6 SG CYS 1 1 13.726 21.795 14.923 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.814 18.248 12.486 1.00 0.00 H new ATOM 0 H2 CYS 1 1 13.072 17.353 13.193 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.917 18.116 14.176 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.141 20.044 12.469 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 11.834 20.404 14.521 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.061 19.570 15.453 1.00 0.00 H new ATOM 13 N ASN 1 2 15.682 20.017 13.310 1.00 0.00 N ATOM 14 CA ASN 1 2 17.068 19.736 13.098 1.00 0.00 C ATOM 15 C ASN 1 2 17.736 19.297 14.355 1.00 0.00 C ATOM 16 O ASN 1 2 18.744 19.838 14.807 1.00 0.00 O ATOM 17 CB ASN 1 2 17.907 20.828 12.415 1.00 0.00 C ATOM 18 CG ASN 1 2 17.124 21.394 11.239 1.00 0.00 C ATOM 19 OD1 ASN 1 2 16.483 20.646 10.503 1.00 0.00 O ATOM 20 ND2 ASN 1 2 17.127 22.738 11.025 1.00 0.00 N ATOM 0 H ASN 1 2 15.474 20.999 13.490 1.00 0.00 H new ATOM 0 HA ASN 1 2 17.035 18.924 12.372 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.144 21.620 13.125 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.855 20.414 12.071 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.595 23.132 10.249 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 17.661 23.351 11.640 1.00 0.00 H new ATOM 27 N CYS 1 3 17.226 18.196 14.935 1.00 0.00 N ATOM 28 CA CYS 1 3 17.792 17.461 16.023 1.00 0.00 C ATOM 29 C CYS 1 3 18.849 16.548 15.504 1.00 0.00 C ATOM 30 O CYS 1 3 18.899 15.348 15.770 1.00 0.00 O ATOM 31 CB CYS 1 3 16.698 16.731 16.820 1.00 0.00 C ATOM 32 SG CYS 1 3 17.266 15.845 18.300 1.00 0.00 S ATOM 0 H CYS 1 3 16.347 17.788 14.616 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.266 18.144 16.727 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 15.945 17.460 17.121 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.205 16.018 16.158 1.00 0.00 H new ATOM 37 N SER 1 4 19.782 17.100 14.708 1.00 0.00 N ATOM 38 CA SER 1 4 20.876 16.411 14.095 1.00 0.00 C ATOM 39 C SER 1 4 22.027 16.336 15.039 1.00 0.00 C ATOM 40 O SER 1 4 22.137 17.104 15.995 1.00 0.00 O ATOM 41 CB SER 1 4 21.273 17.052 12.754 1.00 0.00 C ATOM 42 OG SER 1 4 21.409 18.463 12.828 1.00 0.00 O ATOM 0 H SER 1 4 19.771 18.094 14.478 1.00 0.00 H new ATOM 0 HA SER 1 4 20.557 15.394 13.867 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.215 16.620 12.417 1.00 0.00 H new ATOM 0 HB3 SER 1 4 20.522 16.805 12.004 1.00 0.00 H new ATOM 0 HG SER 1 4 21.663 18.814 11.949 1.00 0.00 H new ATOM 48 N ARG 1 5 22.938 15.362 14.862 1.00 0.00 N ATOM 49 CA ARG 1 5 24.066 15.165 15.717 1.00 0.00 C ATOM 50 C ARG 1 5 25.026 16.304 15.704 1.00 0.00 C ATOM 51 O ARG 1 5 25.533 16.709 16.748 1.00 0.00 O ATOM 52 CB ARG 1 5 24.706 13.803 15.404 1.00 0.00 C ATOM 53 CG ARG 1 5 25.906 13.396 16.261 1.00 0.00 C ATOM 54 CD ARG 1 5 26.385 11.973 15.971 1.00 0.00 C ATOM 55 NE ARG 1 5 27.617 11.741 16.778 1.00 0.00 N ATOM 56 CZ ARG 1 5 28.073 10.497 17.107 1.00 0.00 C ATOM 57 NH1 ARG 1 5 27.440 9.366 16.681 1.00 0.00 N ATOM 58 NH2 ARG 1 5 29.206 10.355 17.855 1.00 0.00 N ATOM 0 H ARG 1 5 22.887 14.689 14.097 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.720 15.144 16.750 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 23.939 13.035 15.505 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.019 13.806 14.360 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.725 14.093 16.086 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 25.639 13.477 17.315 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 25.614 11.248 16.232 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 26.594 11.848 14.908 1.00 0.00 H new ATOM 0 HE ARG 1 5 28.145 12.552 17.100 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 26.604 9.437 16.101 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 27.803 8.449 16.942 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 29.716 11.180 18.171 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 29.543 9.424 18.098 1.00 0.00 H new ATOM 72 N TRP 1 6 25.244 16.939 14.537 1.00 0.00 N ATOM 73 CA TRP 1 6 25.977 18.158 14.391 1.00 0.00 C ATOM 74 C TRP 1 6 25.084 19.351 14.434 1.00 0.00 C ATOM 75 O TRP 1 6 25.198 20.276 13.631 1.00 0.00 O ATOM 76 CB TRP 1 6 26.848 18.123 13.124 1.00 0.00 C ATOM 77 CG TRP 1 6 28.332 18.035 13.385 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.277 17.078 13.148 1.00 0.00 C ATOM 79 CD2 TRP 1 6 29.028 19.158 13.958 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.510 17.529 13.536 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.382 18.807 14.029 1.00 0.00 C ATOM 82 CE3 TRP 1 6 28.576 20.373 14.393 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.289 19.690 14.548 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 29.503 21.245 14.910 1.00 0.00 C ATOM 85 CH2 TRP 1 6 30.835 20.911 14.988 1.00 0.00 C ATOM 0 H TRP 1 6 24.890 16.582 13.650 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.649 18.250 15.244 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.548 17.270 12.516 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.648 19.019 12.536 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.080 16.107 12.717 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.382 17.003 13.470 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 27.530 20.637 14.332 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.336 19.434 14.611 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 29.179 22.213 15.263 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 31.536 21.620 15.402 1.00 0.00 H new ATOM 96 N ALA 1 7 24.162 19.431 15.408 1.00 0.00 N ATOM 97 CA ALA 1 7 23.317 20.570 15.587 1.00 0.00 C ATOM 98 C ALA 1 7 23.914 21.587 16.499 1.00 0.00 C ATOM 99 O ALA 1 7 23.766 21.538 17.720 1.00 0.00 O ATOM 100 CB ALA 1 7 21.914 20.177 16.082 1.00 0.00 C ATOM 0 H ALA 1 7 23.999 18.687 16.087 1.00 0.00 H new ATOM 0 HA ALA 1 7 23.219 21.022 14.600 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.307 21.074 16.204 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.443 19.516 15.354 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.997 19.662 17.039 1.00 0.00 H new ATOM 106 N ARG 1 8 24.610 22.581 15.920 1.00 0.00 N ATOM 107 CA ARG 1 8 25.196 23.683 16.617 1.00 0.00 C ATOM 108 C ARG 1 8 24.220 24.795 16.794 1.00 0.00 C ATOM 109 O ARG 1 8 24.202 25.505 17.798 1.00 0.00 O ATOM 110 CB ARG 1 8 26.485 24.175 15.937 1.00 0.00 C ATOM 111 CG ARG 1 8 26.441 24.639 14.479 1.00 0.00 C ATOM 112 CD ARG 1 8 27.834 25.121 14.068 1.00 0.00 C ATOM 113 NE ARG 1 8 27.909 26.572 14.402 1.00 0.00 N ATOM 114 CZ ARG 1 8 29.069 27.287 14.470 1.00 0.00 C ATOM 115 NH1 ARG 1 8 30.292 26.684 14.391 1.00 0.00 N ATOM 116 NH2 ARG 1 8 29.024 28.645 14.593 1.00 0.00 N ATOM 0 H ARG 1 8 24.772 22.618 14.914 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.473 23.322 17.608 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.872 25.003 16.531 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 27.216 23.369 16.001 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 26.120 23.822 13.833 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.714 25.443 14.361 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 28.607 24.563 14.597 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 27.998 24.962 13.002 1.00 0.00 H new ATOM 0 HE ARG 1 8 27.035 27.063 14.592 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 30.355 25.672 14.278 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 31.142 27.245 14.445 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 28.124 29.124 14.634 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 29.890 29.181 14.644 1.00 0.00 H new ATOM 130 N ASP 1 9 23.351 24.948 15.780 1.00 0.00 N ATOM 131 CA ASP 1 9 22.283 25.897 15.710 1.00 0.00 C ATOM 132 C ASP 1 9 21.181 25.697 16.692 1.00 0.00 C ATOM 133 O ASP 1 9 21.120 24.716 17.432 1.00 0.00 O ATOM 134 CB ASP 1 9 21.713 25.907 14.281 1.00 0.00 C ATOM 135 CG ASP 1 9 22.767 26.510 13.365 1.00 0.00 C ATOM 136 OD1 ASP 1 9 23.124 27.699 13.584 1.00 0.00 O ATOM 137 OD2 ASP 1 9 23.250 25.802 12.441 1.00 0.00 O ATOM 0 H ASP 1 9 23.399 24.363 14.946 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.724 26.857 15.978 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 21.463 24.895 13.962 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.793 26.490 14.241 1.00 0.00 H new ATOM 142 N HIS 1 10 20.250 26.664 16.758 1.00 0.00 N ATOM 143 CA HIS 1 10 19.218 26.664 17.748 1.00 0.00 C ATOM 144 C HIS 1 10 18.076 25.749 17.465 1.00 0.00 C ATOM 145 O HIS 1 10 17.437 25.280 18.405 1.00 0.00 O ATOM 146 CB HIS 1 10 18.600 28.027 18.106 1.00 0.00 C ATOM 147 CG HIS 1 10 17.851 28.759 17.033 1.00 0.00 C ATOM 148 ND1 HIS 1 10 16.867 29.668 17.364 1.00 0.00 N ATOM 149 CD2 HIS 1 10 18.075 28.920 15.701 1.00 0.00 C ATOM 150 CE1 HIS 1 10 16.555 30.336 16.222 1.00 0.00 C ATOM 151 NE2 HIS 1 10 17.267 29.917 15.192 1.00 0.00 N ATOM 0 H HIS 1 10 20.212 27.456 16.117 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.801 26.309 18.597 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 17.921 27.877 18.945 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 19.402 28.676 18.457 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 18.785 28.348 15.123 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 15.812 31.118 16.164 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 17.228 30.256 14.231 1.00 0.00 H new ATOM 159 N SER 1 11 17.758 25.440 16.196 1.00 0.00 N ATOM 160 CA SER 1 11 16.661 24.608 15.812 1.00 0.00 C ATOM 161 C SER 1 11 16.888 23.156 16.058 1.00 0.00 C ATOM 162 O SER 1 11 16.759 22.317 15.166 1.00 0.00 O ATOM 163 CB SER 1 11 16.321 24.743 14.318 1.00 0.00 C ATOM 164 OG SER 1 11 15.863 26.054 14.023 1.00 0.00 O ATOM 0 H SER 1 11 18.292 25.787 15.399 1.00 0.00 H new ATOM 0 HA SER 1 11 15.844 24.964 16.440 1.00 0.00 H new ATOM 0 HB2 SER 1 11 17.202 24.517 13.718 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.556 24.016 14.047 1.00 0.00 H new ATOM 0 HG SER 1 11 15.654 26.120 13.068 1.00 0.00 H new ATOM 170 N ARG 1 12 17.213 22.785 17.309 1.00 0.00 N ATOM 171 CA ARG 1 12 17.502 21.441 17.701 1.00 0.00 C ATOM 172 C ARG 1 12 16.306 20.913 18.415 1.00 0.00 C ATOM 173 O ARG 1 12 16.339 20.554 19.592 1.00 0.00 O ATOM 174 CB ARG 1 12 18.756 21.330 18.584 1.00 0.00 C ATOM 175 CG ARG 1 12 19.237 19.904 18.865 1.00 0.00 C ATOM 176 CD ARG 1 12 20.444 19.852 19.803 1.00 0.00 C ATOM 177 NE ARG 1 12 20.745 18.410 20.028 1.00 0.00 N ATOM 178 CZ ARG 1 12 20.168 17.637 20.993 1.00 0.00 C ATOM 179 NH1 ARG 1 12 19.316 18.123 21.942 1.00 0.00 N ATOM 180 NH2 ARG 1 12 20.434 16.299 20.985 1.00 0.00 N ATOM 0 H ARG 1 12 17.277 23.450 18.080 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.719 20.853 16.809 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 19.566 21.881 18.106 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 18.554 21.821 19.536 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 18.420 19.331 19.302 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.496 19.422 17.922 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 21.300 20.362 19.362 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 20.225 20.354 20.745 1.00 0.00 H new ATOM 0 HE ARG 1 12 21.432 17.969 19.416 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 19.079 19.115 21.955 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 18.916 17.494 22.638 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 21.048 15.905 20.272 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 20.019 15.692 21.692 1.00 0.00 H new ATOM 194 N CYS 1 13 15.150 20.890 17.728 1.00 0.00 N ATOM 195 CA CYS 1 13 13.900 20.528 18.321 1.00 0.00 C ATOM 196 C CYS 1 13 13.773 19.048 18.446 1.00 0.00 C ATOM 197 O CYS 1 13 13.347 18.350 17.528 1.00 0.00 O ATOM 198 CB CYS 1 13 12.621 21.060 17.655 1.00 0.00 C ATOM 199 SG CYS 1 13 12.769 22.505 16.566 1.00 0.00 S ATOM 0 H CYS 1 13 15.082 21.128 16.739 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.955 21.026 19.289 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.183 20.248 17.075 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.911 21.307 18.444 1.00 0.00 H new ATOM 204 N CYS 1 14 14.207 18.486 19.588 1.00 0.00 N ATOM 205 CA CYS 1 14 14.112 17.079 19.828 1.00 0.00 C ATOM 206 C CYS 1 14 12.846 16.761 20.612 1.00 0.00 C ATOM 207 O CYS 1 14 12.082 15.863 20.169 1.00 0.00 O ATOM 208 CB CYS 1 14 15.350 16.549 20.571 1.00 0.00 C ATOM 209 SG CYS 1 14 16.920 17.108 19.850 1.00 0.00 S ATOM 210 OXT CYS 1 14 12.582 17.386 21.673 1.00 0.00 O ATOM 0 H CYS 1 14 14.628 19.013 20.353 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.066 16.578 18.861 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 15.303 16.868 21.612 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 15.326 15.459 20.570 1.00 0.00 H new