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+ 147:sc= 0.079 (180deg=0) USER MOD Single : 1 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : 1 4 SER OG : rot 180:sc= 0 USER MOD Single : 1 10 HIS : no HD1:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 12.559 18.252 12.972 1.00 0.00 N ATOM 2 CA CYS 1 1 13.668 19.204 13.204 1.00 0.00 C ATOM 3 C CYS 1 1 14.955 18.623 12.730 1.00 0.00 C ATOM 4 O CYS 1 1 15.126 17.405 12.736 1.00 0.00 O ATOM 5 CB CYS 1 1 13.712 19.548 14.703 1.00 0.00 C ATOM 6 SG CYS 1 1 14.755 20.944 15.211 1.00 0.00 S ATOM 0 H1 CYS 1 1 11.851 18.353 13.727 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.116 18.452 12.053 1.00 0.00 H new ATOM 0 H3 CYS 1 1 12.930 17.280 12.973 1.00 0.00 H new ATOM 0 HA CYS 1 1 13.506 20.121 12.638 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 12.693 19.752 15.031 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 14.049 18.662 15.242 1.00 0.00 H new ATOM 13 N ASN 1 2 15.951 19.434 12.332 1.00 0.00 N ATOM 14 CA ASN 1 2 17.208 18.875 11.939 1.00 0.00 C ATOM 15 C ASN 1 2 18.063 18.628 13.133 1.00 0.00 C ATOM 16 O ASN 1 2 19.175 19.139 13.257 1.00 0.00 O ATOM 17 CB ASN 1 2 18.045 19.642 10.902 1.00 0.00 C ATOM 18 CG ASN 1 2 17.214 20.027 9.685 1.00 0.00 C ATOM 19 OD1 ASN 1 2 17.204 19.296 8.697 1.00 0.00 O ATOM 20 ND2 ASN 1 2 16.537 21.206 9.710 1.00 0.00 N ATOM 0 H ASN 1 2 15.891 20.451 12.282 1.00 0.00 H new ATOM 0 HA ASN 1 2 16.905 17.960 11.431 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 18.459 20.541 11.360 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 18.888 19.027 10.588 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 16.002 21.504 8.894 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 16.564 21.792 10.545 1.00 0.00 H new ATOM 27 N CYS 1 3 17.598 17.766 14.055 1.00 0.00 N ATOM 28 CA CYS 1 3 18.280 17.381 15.252 1.00 0.00 C ATOM 29 C CYS 1 3 19.209 16.253 14.960 1.00 0.00 C ATOM 30 O CYS 1 3 19.133 15.157 15.512 1.00 0.00 O ATOM 31 CB CYS 1 3 17.295 17.062 16.389 1.00 0.00 C ATOM 32 SG CYS 1 3 18.149 16.829 17.975 1.00 0.00 S ATOM 0 H CYS 1 3 16.691 17.310 13.958 1.00 0.00 H new ATOM 0 HA CYS 1 3 18.877 18.221 15.607 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.572 17.872 16.481 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 16.734 16.160 16.142 1.00 0.00 H new ATOM 37 N SER 1 4 20.160 16.520 14.047 1.00 0.00 N ATOM 38 CA SER 1 4 21.243 15.685 13.628 1.00 0.00 C ATOM 39 C SER 1 4 22.328 15.749 14.648 1.00 0.00 C ATOM 40 O SER 1 4 22.218 16.503 15.613 1.00 0.00 O ATOM 41 CB SER 1 4 21.753 16.145 12.252 1.00 0.00 C ATOM 42 OG SER 1 4 20.645 16.344 11.384 1.00 0.00 O ATOM 0 H SER 1 4 20.169 17.413 13.554 1.00 0.00 H new ATOM 0 HA SER 1 4 20.906 14.653 13.536 1.00 0.00 H new ATOM 0 HB2 SER 1 4 22.322 17.069 12.352 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.428 15.399 11.833 1.00 0.00 H new ATOM 0 HG SER 1 4 20.966 16.639 10.506 1.00 0.00 H new ATOM 48 N ARG 1 5 23.418 14.968 14.538 1.00 0.00 N ATOM 49 CA ARG 1 5 24.374 14.880 15.596 1.00 0.00 C ATOM 50 C ARG 1 5 25.123 16.142 15.853 1.00 0.00 C ATOM 51 O ARG 1 5 25.223 16.598 16.990 1.00 0.00 O ATOM 52 CB ARG 1 5 25.286 13.654 15.417 1.00 0.00 C ATOM 53 CG ARG 1 5 26.275 13.411 16.559 1.00 0.00 C ATOM 54 CD ARG 1 5 27.175 12.194 16.335 1.00 0.00 C ATOM 55 NE ARG 1 5 28.086 12.129 17.512 1.00 0.00 N ATOM 56 CZ ARG 1 5 29.341 11.596 17.460 1.00 0.00 C ATOM 57 NH1 ARG 1 5 29.785 10.923 16.358 1.00 0.00 N ATOM 58 NH2 ARG 1 5 30.192 11.727 18.519 1.00 0.00 N ATOM 0 H ARG 1 5 23.636 14.400 13.719 1.00 0.00 H new ATOM 0 HA ARG 1 5 23.803 14.730 16.512 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 24.661 12.768 15.303 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 25.847 13.769 14.489 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 26.898 14.296 16.684 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 25.720 13.277 17.488 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 26.583 11.283 16.250 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 27.742 12.294 15.409 1.00 0.00 H new ATOM 0 HE ARG 1 5 27.755 12.502 18.402 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 29.174 10.810 15.549 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 30.728 10.534 16.344 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 29.891 12.226 19.356 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 31.129 11.326 18.473 1.00 0.00 H new ATOM 72 N TRP 1 6 25.585 16.844 14.803 1.00 0.00 N ATOM 73 CA TRP 1 6 26.014 18.205 14.881 1.00 0.00 C ATOM 74 C TRP 1 6 24.841 19.124 14.897 1.00 0.00 C ATOM 75 O TRP 1 6 24.623 19.907 13.975 1.00 0.00 O ATOM 76 CB TRP 1 6 27.028 18.581 13.787 1.00 0.00 C ATOM 77 CG TRP 1 6 28.429 18.849 14.283 1.00 0.00 C ATOM 78 CD1 TRP 1 6 29.629 18.235 14.067 1.00 0.00 C ATOM 79 CD2 TRP 1 6 28.703 19.990 15.118 1.00 0.00 C ATOM 80 NE1 TRP 1 6 30.632 18.932 14.689 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.089 20.026 15.318 1.00 0.00 C ATOM 82 CE3 TRP 1 6 27.873 20.924 15.674 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 30.653 21.039 16.044 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 28.454 21.916 16.429 1.00 0.00 C ATOM 85 CH2 TRP 1 6 29.816 21.977 16.602 1.00 0.00 C ATOM 0 H TRP 1 6 25.662 16.449 13.866 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.549 18.319 15.824 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 27.066 17.775 13.054 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.667 19.468 13.267 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 29.768 17.332 13.490 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 31.620 18.680 14.685 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 26.804 20.884 15.526 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 31.723 21.100 16.175 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 27.827 22.662 16.895 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 30.238 22.779 17.189 1.00 0.00 H new ATOM 96 N ALA 1 7 24.014 19.113 15.958 1.00 0.00 N ATOM 97 CA ALA 1 7 22.987 20.085 16.170 1.00 0.00 C ATOM 98 C ALA 1 7 23.545 21.375 16.666 1.00 0.00 C ATOM 99 O ALA 1 7 23.616 21.639 17.865 1.00 0.00 O ATOM 100 CB ALA 1 7 21.904 19.553 17.125 1.00 0.00 C ATOM 0 H ALA 1 7 24.062 18.405 16.691 1.00 0.00 H new ATOM 0 HA ALA 1 7 22.520 20.277 15.204 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 21.137 20.315 17.266 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 21.452 18.657 16.699 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 22.355 19.309 18.087 1.00 0.00 H new ATOM 106 N ARG 1 8 23.993 22.238 15.736 1.00 0.00 N ATOM 107 CA ARG 1 8 24.691 23.446 16.046 1.00 0.00 C ATOM 108 C ARG 1 8 23.797 24.628 16.192 1.00 0.00 C ATOM 109 O ARG 1 8 24.109 25.621 16.847 1.00 0.00 O ATOM 110 CB ARG 1 8 25.748 23.722 14.963 1.00 0.00 C ATOM 111 CG ARG 1 8 25.346 24.434 13.669 1.00 0.00 C ATOM 112 CD ARG 1 8 26.576 24.439 12.759 1.00 0.00 C ATOM 113 NE ARG 1 8 27.427 25.608 13.120 1.00 0.00 N ATOM 114 CZ ARG 1 8 28.639 25.540 13.743 1.00 0.00 C ATOM 115 NH1 ARG 1 8 29.216 24.355 14.096 1.00 0.00 N ATOM 116 NH2 ARG 1 8 29.319 26.698 13.987 1.00 0.00 N ATOM 0 H ARG 1 8 23.865 22.089 14.735 1.00 0.00 H new ATOM 0 HA ARG 1 8 25.164 23.295 17.016 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 26.540 24.311 15.425 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.185 22.763 14.684 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 24.513 23.920 13.189 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.015 25.452 13.876 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 27.137 23.512 12.876 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 26.273 24.499 11.714 1.00 0.00 H new ATOM 0 HE ARG 1 8 27.074 26.535 12.882 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 28.739 23.476 13.895 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 30.124 24.348 14.561 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 28.920 27.593 13.705 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 30.227 26.668 14.452 1.00 0.00 H new ATOM 130 N ASP 1 9 22.635 24.555 15.519 1.00 0.00 N ATOM 131 CA ASP 1 9 21.699 25.627 15.380 1.00 0.00 C ATOM 132 C ASP 1 9 20.904 25.841 16.622 1.00 0.00 C ATOM 133 O ASP 1 9 20.883 25.018 17.535 1.00 0.00 O ATOM 134 CB ASP 1 9 20.772 25.371 14.180 1.00 0.00 C ATOM 135 CG ASP 1 9 21.593 25.093 12.929 1.00 0.00 C ATOM 136 OD1 ASP 1 9 22.311 26.020 12.468 1.00 0.00 O ATOM 137 OD2 ASP 1 9 21.528 23.949 12.403 1.00 0.00 O ATOM 0 H ASP 1 9 22.333 23.703 15.047 1.00 0.00 H new ATOM 0 HA ASP 1 9 22.268 26.540 15.202 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 20.119 24.524 14.390 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 20.129 26.236 14.017 1.00 0.00 H new ATOM 142 N HIS 1 10 20.218 26.993 16.732 1.00 0.00 N ATOM 143 CA HIS 1 10 19.379 27.310 17.846 1.00 0.00 C ATOM 144 C HIS 1 10 18.120 26.513 17.881 1.00 0.00 C ATOM 145 O HIS 1 10 17.565 26.271 18.952 1.00 0.00 O ATOM 146 CB HIS 1 10 18.988 28.794 17.946 1.00 0.00 C ATOM 147 CG HIS 1 10 20.179 29.704 18.013 1.00 0.00 C ATOM 148 ND1 HIS 1 10 20.069 31.079 17.993 1.00 0.00 N ATOM 149 CD2 HIS 1 10 21.466 29.432 18.358 1.00 0.00 C ATOM 150 CE1 HIS 1 10 21.287 31.566 18.352 1.00 0.00 C ATOM 151 NE2 HIS 1 10 22.164 30.603 18.570 1.00 0.00 N ATOM 0 H HIS 1 10 20.248 27.727 16.024 1.00 0.00 H new ATOM 0 HA HIS 1 10 20.010 27.053 18.697 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.378 29.064 17.084 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 18.371 28.944 18.832 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 21.883 28.440 18.453 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 21.511 32.618 18.448 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 23.143 30.703 18.837 1.00 0.00 H new ATOM 159 N SER 1 11 17.660 26.050 16.704 1.00 0.00 N ATOM 160 CA SER 1 11 16.570 25.146 16.506 1.00 0.00 C ATOM 161 C SER 1 11 16.820 23.786 17.061 1.00 0.00 C ATOM 162 O SER 1 11 17.018 22.820 16.325 1.00 0.00 O ATOM 163 CB SER 1 11 16.273 24.984 15.005 1.00 0.00 C ATOM 164 OG SER 1 11 15.974 26.231 14.395 1.00 0.00 O ATOM 0 H SER 1 11 18.086 26.332 15.821 1.00 0.00 H new ATOM 0 HA SER 1 11 15.727 25.587 17.037 1.00 0.00 H new ATOM 0 HB2 SER 1 11 17.133 24.533 14.510 1.00 0.00 H new ATOM 0 HB3 SER 1 11 15.433 24.302 14.871 1.00 0.00 H new ATOM 0 HG SER 1 11 15.792 26.094 13.442 1.00 0.00 H new ATOM 170 N ARG 1 12 16.816 23.622 18.396 1.00 0.00 N ATOM 171 CA ARG 1 12 17.121 22.375 19.025 1.00 0.00 C ATOM 172 C ARG 1 12 15.841 21.760 19.479 1.00 0.00 C ATOM 173 O ARG 1 12 15.563 21.577 20.662 1.00 0.00 O ATOM 174 CB ARG 1 12 18.114 22.489 20.193 1.00 0.00 C ATOM 175 CG ARG 1 12 18.702 21.158 20.666 1.00 0.00 C ATOM 176 CD ARG 1 12 19.854 21.335 21.657 1.00 0.00 C ATOM 177 NE ARG 1 12 20.562 20.030 21.777 1.00 0.00 N ATOM 178 CZ ARG 1 12 21.884 19.912 22.098 1.00 0.00 C ATOM 179 NH1 ARG 1 12 22.656 20.977 22.462 1.00 0.00 N ATOM 180 NH2 ARG 1 12 22.499 18.694 22.093 1.00 0.00 N ATOM 0 H ARG 1 12 16.596 24.372 19.052 1.00 0.00 H new ATOM 0 HA ARG 1 12 17.623 21.746 18.290 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.931 23.146 19.894 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 17.612 22.968 21.034 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.916 20.565 21.133 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 19.056 20.595 19.802 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 20.539 22.110 21.311 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 19.476 21.654 22.628 1.00 0.00 H new ATOM 0 HE ARG 1 12 20.029 19.176 21.610 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 22.249 21.911 22.503 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 23.640 20.838 22.693 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 21.971 17.857 21.847 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 23.487 18.621 22.335 1.00 0.00 H new ATOM 194 N CYS 1 13 14.964 21.417 18.518 1.00 0.00 N ATOM 195 CA CYS 1 13 13.598 21.051 18.726 1.00 0.00 C ATOM 196 C CYS 1 13 13.377 19.654 19.196 1.00 0.00 C ATOM 197 O CYS 1 13 12.277 19.113 19.095 1.00 0.00 O ATOM 198 CB CYS 1 13 12.762 21.184 17.442 1.00 0.00 C ATOM 199 SG CYS 1 13 13.458 22.213 16.118 1.00 0.00 S ATOM 0 H CYS 1 13 15.227 21.394 17.533 1.00 0.00 H new ATOM 0 HA CYS 1 13 13.289 21.748 19.505 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.592 20.184 17.042 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 11.787 21.590 17.711 1.00 0.00 H new ATOM 204 N CYS 1 14 14.447 18.982 19.657 1.00 0.00 N ATOM 205 CA CYS 1 14 14.604 17.561 19.641 1.00 0.00 C ATOM 206 C CYS 1 14 13.615 16.766 20.483 1.00 0.00 C ATOM 207 O CYS 1 14 13.096 15.737 19.974 1.00 0.00 O ATOM 208 CB CYS 1 14 16.027 17.180 20.083 1.00 0.00 C ATOM 209 SG CYS 1 14 17.301 18.165 19.245 1.00 0.00 S ATOM 210 OXT CYS 1 14 13.361 17.121 21.665 1.00 0.00 O ATOM 0 H CYS 1 14 15.250 19.460 20.065 1.00 0.00 H new ATOM 0 HA CYS 1 14 14.402 17.288 18.605 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 16.118 17.315 21.161 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 16.197 16.123 19.879 1.00 0.00 H new TER 215 CYS 1 14