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+ -111:sc= 0.11 (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= -0.0544 X(o=-0.054,f=0) USER MOD Single : 1 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS 1 1 11.574 15.748 15.444 1.00 0.00 N ATOM 2 CA CYS 1 1 12.216 16.698 14.507 1.00 0.00 C ATOM 3 C CYS 1 1 13.369 16.060 13.810 1.00 0.00 C ATOM 4 O CYS 1 1 13.893 15.048 14.273 1.00 0.00 O ATOM 5 CB CYS 1 1 12.593 17.973 15.281 1.00 0.00 C ATOM 6 SG CYS 1 1 13.344 19.348 14.361 1.00 0.00 S ATOM 0 H1 CYS 1 1 10.632 15.491 15.087 1.00 0.00 H new ATOM 0 H2 CYS 1 1 12.159 14.892 15.525 1.00 0.00 H new ATOM 0 H3 CYS 1 1 11.480 16.193 16.379 1.00 0.00 H new ATOM 0 HA CYS 1 1 11.523 16.983 13.715 1.00 0.00 H new ATOM 0 HB2 CYS 1 1 11.690 18.349 15.763 1.00 0.00 H new ATOM 0 HB3 CYS 1 1 13.283 17.688 16.075 1.00 0.00 H new ATOM 13 N ASN 1 2 13.832 16.609 12.674 1.00 0.00 N ATOM 14 CA ASN 1 2 15.050 16.146 12.085 1.00 0.00 C ATOM 15 C ASN 1 2 16.195 16.860 12.718 1.00 0.00 C ATOM 16 O ASN 1 2 16.892 17.665 12.101 1.00 0.00 O ATOM 17 CB ASN 1 2 15.204 16.250 10.558 1.00 0.00 C ATOM 18 CG ASN 1 2 13.982 15.701 9.835 1.00 0.00 C ATOM 19 OD1 ASN 1 2 13.950 14.534 9.446 1.00 0.00 O ATOM 20 ND2 ASN 1 2 12.952 16.559 9.606 1.00 0.00 N ATOM 0 H ASN 1 2 13.370 17.365 12.168 1.00 0.00 H new ATOM 0 HA ASN 1 2 15.030 15.073 12.277 1.00 0.00 H new ATOM 0 HB2 ASN 1 2 15.357 17.292 10.277 1.00 0.00 H new ATOM 0 HB3 ASN 1 2 16.092 15.701 10.243 1.00 0.00 H new ATOM 0 HD21 ASN 1 2 12.126 16.240 9.100 1.00 0.00 H new ATOM 0 HD22 ASN 1 2 13.006 17.521 9.940 1.00 0.00 H new ATOM 27 N CYS 1 3 16.448 16.576 14.008 1.00 0.00 N ATOM 28 CA CYS 1 3 17.574 17.079 14.732 1.00 0.00 C ATOM 29 C CYS 1 3 18.783 16.299 14.347 1.00 0.00 C ATOM 30 O CYS 1 3 19.155 15.325 15.000 1.00 0.00 O ATOM 31 CB CYS 1 3 17.359 17.098 16.255 1.00 0.00 C ATOM 32 SG CYS 1 3 18.836 17.533 17.218 1.00 0.00 S ATOM 0 H CYS 1 3 15.845 15.973 14.568 1.00 0.00 H new ATOM 0 HA CYS 1 3 17.714 18.125 14.459 1.00 0.00 H new ATOM 0 HB2 CYS 1 3 16.566 17.809 16.489 1.00 0.00 H new ATOM 0 HB3 CYS 1 3 17.010 16.115 16.572 1.00 0.00 H new ATOM 37 N SER 1 4 19.471 16.672 13.254 1.00 0.00 N ATOM 38 CA SER 1 4 20.775 16.175 12.945 1.00 0.00 C ATOM 39 C SER 1 4 21.793 16.800 13.835 1.00 0.00 C ATOM 40 O SER 1 4 21.689 17.974 14.191 1.00 0.00 O ATOM 41 CB SER 1 4 21.201 16.434 11.490 1.00 0.00 C ATOM 42 OG SER 1 4 20.232 15.917 10.592 1.00 0.00 O ATOM 0 H SER 1 4 19.112 17.336 12.568 1.00 0.00 H new ATOM 0 HA SER 1 4 20.720 15.097 13.097 1.00 0.00 H new ATOM 0 HB2 SER 1 4 21.324 17.504 11.325 1.00 0.00 H new ATOM 0 HB3 SER 1 4 22.168 15.969 11.299 1.00 0.00 H new ATOM 0 HG SER 1 4 20.515 16.090 9.670 1.00 0.00 H new ATOM 48 N ARG 1 5 22.814 16.031 14.251 1.00 0.00 N ATOM 49 CA ARG 1 5 23.539 16.282 15.458 1.00 0.00 C ATOM 50 C ARG 1 5 24.418 17.483 15.501 1.00 0.00 C ATOM 51 O ARG 1 5 24.433 18.164 16.525 1.00 0.00 O ATOM 52 CB ARG 1 5 24.312 15.013 15.854 1.00 0.00 C ATOM 53 CG ARG 1 5 25.153 15.051 17.132 1.00 0.00 C ATOM 54 CD ARG 1 5 24.394 15.252 18.445 1.00 0.00 C ATOM 55 NE ARG 1 5 25.235 14.606 19.492 1.00 0.00 N ATOM 56 CZ ARG 1 5 25.067 14.761 20.838 1.00 0.00 C ATOM 57 NH1 ARG 1 5 24.149 15.619 21.371 1.00 0.00 N ATOM 58 NH2 ARG 1 5 25.858 14.034 21.680 1.00 0.00 N ATOM 0 H ARG 1 5 23.144 15.215 13.736 1.00 0.00 H new ATOM 0 HA ARG 1 5 22.771 16.536 16.189 1.00 0.00 H new ATOM 0 HB2 ARG 1 5 23.592 14.201 15.953 1.00 0.00 H new ATOM 0 HB3 ARG 1 5 24.973 14.754 15.027 1.00 0.00 H new ATOM 0 HG2 ARG 1 5 25.711 14.117 17.201 1.00 0.00 H new ATOM 0 HG3 ARG 1 5 25.884 15.853 17.035 1.00 0.00 H new ATOM 0 HD2 ARG 1 5 24.249 16.311 18.656 1.00 0.00 H new ATOM 0 HD3 ARG 1 5 23.404 14.797 18.400 1.00 0.00 H new ATOM 0 HE ARG 1 5 25.995 14.002 19.179 1.00 0.00 H new ATOM 0 HH11 ARG 1 5 23.555 16.176 20.757 1.00 0.00 H new ATOM 0 HH12 ARG 1 5 24.057 15.703 22.383 1.00 0.00 H new ATOM 0 HH21 ARG 1 5 26.555 13.393 21.299 1.00 0.00 H new ATOM 0 HH22 ARG 1 5 25.753 14.131 22.690 1.00 0.00 H new ATOM 72 N TRP 1 6 25.181 17.811 14.443 1.00 0.00 N ATOM 73 CA TRP 1 6 26.080 18.923 14.396 1.00 0.00 C ATOM 74 C TRP 1 6 25.567 20.238 14.871 1.00 0.00 C ATOM 75 O TRP 1 6 26.256 20.965 15.583 1.00 0.00 O ATOM 76 CB TRP 1 6 26.743 19.106 13.020 1.00 0.00 C ATOM 77 CG TRP 1 6 28.094 18.441 12.912 1.00 0.00 C ATOM 78 CD1 TRP 1 6 28.585 17.418 12.154 1.00 0.00 C ATOM 79 CD2 TRP 1 6 29.179 18.879 13.751 1.00 0.00 C ATOM 80 NE1 TRP 1 6 29.869 17.126 12.532 1.00 0.00 N ATOM 81 CE2 TRP 1 6 30.256 18.018 13.504 1.00 0.00 C ATOM 82 CE3 TRP 1 6 29.281 19.893 14.664 1.00 0.00 C ATOM 83 CZ2 TRP 1 6 31.428 18.155 14.195 1.00 0.00 C ATOM 84 CZ3 TRP 1 6 30.468 20.028 15.343 1.00 0.00 C ATOM 85 CH2 TRP 1 6 31.517 19.167 15.123 1.00 0.00 C ATOM 0 H TRP 1 6 25.170 17.273 13.576 1.00 0.00 H new ATOM 0 HA TRP 1 6 26.819 18.617 15.136 1.00 0.00 H new ATOM 0 HB2 TRP 1 6 26.085 18.701 12.251 1.00 0.00 H new ATOM 0 HB3 TRP 1 6 26.853 20.171 12.817 1.00 0.00 H new ATOM 0 HD1 TRP 1 6 28.041 16.912 11.370 1.00 0.00 H new ATOM 0 HE1 TRP 1 6 30.443 16.372 12.155 1.00 0.00 H new ATOM 0 HE3 TRP 1 6 28.455 20.565 14.845 1.00 0.00 H new ATOM 0 HZ2 TRP 1 6 32.259 17.489 14.018 1.00 0.00 H new ATOM 0 HZ3 TRP 1 6 30.579 20.825 16.063 1.00 0.00 H new ATOM 0 HH2 TRP 1 6 32.429 19.287 15.690 1.00 0.00 H new ATOM 96 N ALA 1 7 24.325 20.624 14.528 1.00 0.00 N ATOM 97 CA ALA 1 7 23.720 21.800 15.072 1.00 0.00 C ATOM 98 C ALA 1 7 23.341 21.661 16.506 1.00 0.00 C ATOM 99 O ALA 1 7 22.221 21.293 16.858 1.00 0.00 O ATOM 100 CB ALA 1 7 22.503 22.226 14.233 1.00 0.00 C ATOM 0 H ALA 1 7 23.735 20.117 13.868 1.00 0.00 H new ATOM 0 HA ALA 1 7 24.480 22.580 15.027 1.00 0.00 H new ATOM 0 HB1 ALA 1 7 22.059 23.123 14.665 1.00 0.00 H new ATOM 0 HB2 ALA 1 7 22.820 22.435 13.211 1.00 0.00 H new ATOM 0 HB3 ALA 1 7 21.766 21.423 14.227 1.00 0.00 H new ATOM 106 N ARG 1 8 24.294 21.962 17.407 1.00 0.00 N ATOM 107 CA ARG 1 8 24.165 21.891 18.829 1.00 0.00 C ATOM 108 C ARG 1 8 23.482 23.091 19.391 1.00 0.00 C ATOM 109 O ARG 1 8 22.993 23.116 20.519 1.00 0.00 O ATOM 110 CB ARG 1 8 25.554 21.711 19.466 1.00 0.00 C ATOM 111 CG ARG 1 8 26.383 22.964 19.753 1.00 0.00 C ATOM 112 CD ARG 1 8 27.748 22.505 20.266 1.00 0.00 C ATOM 113 NE ARG 1 8 27.602 22.228 21.723 1.00 0.00 N ATOM 114 CZ ARG 1 8 27.865 21.021 22.303 1.00 0.00 C ATOM 115 NH1 ARG 1 8 28.681 20.092 21.724 1.00 0.00 N ATOM 116 NH2 ARG 1 8 27.274 20.721 23.497 1.00 0.00 N ATOM 0 H ARG 1 8 25.220 22.277 17.119 1.00 0.00 H new ATOM 0 HA ARG 1 8 23.541 21.030 19.067 1.00 0.00 H new ATOM 0 HB2 ARG 1 8 25.423 21.176 20.406 1.00 0.00 H new ATOM 0 HB3 ARG 1 8 26.140 21.066 18.811 1.00 0.00 H new ATOM 0 HG2 ARG 1 8 26.495 23.565 18.850 1.00 0.00 H new ATOM 0 HG3 ARG 1 8 25.886 23.591 20.493 1.00 0.00 H new ATOM 0 HD2 ARG 1 8 28.077 21.611 19.736 1.00 0.00 H new ATOM 0 HD3 ARG 1 8 28.502 23.274 20.094 1.00 0.00 H new ATOM 0 HE ARG 1 8 27.286 22.988 22.325 1.00 0.00 H new ATOM 0 HH11 ARG 1 8 29.120 20.289 20.824 1.00 0.00 H new ATOM 0 HH12 ARG 1 8 28.852 19.201 22.191 1.00 0.00 H new ATOM 0 HH21 ARG 1 8 26.648 21.394 23.940 1.00 0.00 H new ATOM 0 HH22 ARG 1 8 27.458 19.824 23.946 1.00 0.00 H new ATOM 130 N ASP 1 9 23.456 24.152 18.565 1.00 0.00 N ATOM 131 CA ASP 1 9 22.795 25.398 18.800 1.00 0.00 C ATOM 132 C ASP 1 9 21.309 25.302 18.762 1.00 0.00 C ATOM 133 O ASP 1 9 20.719 24.262 18.476 1.00 0.00 O ATOM 134 CB ASP 1 9 23.357 26.454 17.833 1.00 0.00 C ATOM 135 CG ASP 1 9 23.017 26.189 16.374 1.00 0.00 C ATOM 136 OD1 ASP 1 9 21.896 26.561 15.937 1.00 0.00 O ATOM 137 OD2 ASP 1 9 23.895 25.660 15.642 1.00 0.00 O ATOM 0 H ASP 1 9 23.934 24.136 17.664 1.00 0.00 H new ATOM 0 HA ASP 1 9 23.007 25.710 19.823 1.00 0.00 H new ATOM 0 HB2 ASP 1 9 22.971 27.434 18.115 1.00 0.00 H new ATOM 0 HB3 ASP 1 9 24.441 26.494 17.943 1.00 0.00 H new ATOM 142 N HIS 1 10 20.614 26.415 19.059 1.00 0.00 N ATOM 143 CA HIS 1 10 19.188 26.419 19.179 1.00 0.00 C ATOM 144 C HIS 1 10 18.429 26.568 17.905 1.00 0.00 C ATOM 145 O HIS 1 10 17.284 27.020 17.896 1.00 0.00 O ATOM 146 CB HIS 1 10 18.647 27.489 20.141 1.00 0.00 C ATOM 147 CG HIS 1 10 19.242 27.489 21.518 1.00 0.00 C ATOM 148 ND1 HIS 1 10 18.874 28.405 22.484 1.00 0.00 N ATOM 149 CD2 HIS 1 10 20.012 26.566 22.155 1.00 0.00 C ATOM 150 CE1 HIS 1 10 19.431 27.989 23.653 1.00 0.00 C ATOM 151 NE2 HIS 1 10 20.117 26.872 23.496 1.00 0.00 N ATOM 0 H HIS 1 10 21.047 27.325 19.218 1.00 0.00 H new ATOM 0 HA HIS 1 10 19.017 25.418 19.574 1.00 0.00 H new ATOM 0 HB2 HIS 1 10 18.812 28.469 19.694 1.00 0.00 H new ATOM 0 HB3 HIS 1 10 17.569 27.358 20.231 1.00 0.00 H new ATOM 0 HD2 HIS 1 10 20.475 25.715 21.679 1.00 0.00 H new ATOM 0 HE1 HIS 1 10 19.325 28.509 24.594 1.00 0.00 H new ATOM 0 HE2 HIS 1 10 20.618 26.347 24.213 1.00 0.00 H new ATOM 159 N SER 1 11 18.988 26.174 16.749 1.00 0.00 N ATOM 160 CA SER 1 11 18.303 26.194 15.493 1.00 0.00 C ATOM 161 C SER 1 11 17.297 25.101 15.370 1.00 0.00 C ATOM 162 O SER 1 11 16.112 25.348 15.155 1.00 0.00 O ATOM 163 CB SER 1 11 19.256 26.131 14.288 1.00 0.00 C ATOM 164 OG SER 1 11 18.565 26.183 13.048 1.00 0.00 O ATOM 0 H SER 1 11 19.946 25.831 16.684 1.00 0.00 H new ATOM 0 HA SER 1 11 17.787 27.154 15.479 1.00 0.00 H new ATOM 0 HB2 SER 1 11 19.962 26.960 14.343 1.00 0.00 H new ATOM 0 HB3 SER 1 11 19.840 25.212 14.337 1.00 0.00 H new ATOM 0 HG SER 1 11 19.211 26.142 12.312 1.00 0.00 H new ATOM 170 N ARG 1 12 17.750 23.838 15.442 1.00 0.00 N ATOM 171 CA ARG 1 12 16.930 22.710 15.124 1.00 0.00 C ATOM 172 C ARG 1 12 16.232 22.281 16.369 1.00 0.00 C ATOM 173 O ARG 1 12 16.630 22.686 17.461 1.00 0.00 O ATOM 174 CB ARG 1 12 17.652 21.559 14.405 1.00 0.00 C ATOM 175 CG ARG 1 12 16.778 20.781 13.419 1.00 0.00 C ATOM 176 CD ARG 1 12 16.727 21.511 12.075 1.00 0.00 C ATOM 177 NE ARG 1 12 15.602 20.989 11.250 1.00 0.00 N ATOM 178 CZ ARG 1 12 14.295 21.370 11.355 1.00 0.00 C ATOM 179 NH1 ARG 1 12 13.871 22.345 12.212 1.00 0.00 N ATOM 180 NH2 ARG 1 12 13.392 20.768 10.528 1.00 0.00 N ATOM 0 H ARG 1 12 18.699 23.595 15.725 1.00 0.00 H new ATOM 0 HA ARG 1 12 16.202 23.024 14.376 1.00 0.00 H new ATOM 0 HB2 ARG 1 12 18.511 21.964 13.869 1.00 0.00 H new ATOM 0 HB3 ARG 1 12 18.040 20.867 15.152 1.00 0.00 H new ATOM 0 HG2 ARG 1 12 17.177 19.776 13.281 1.00 0.00 H new ATOM 0 HG3 ARG 1 12 15.771 20.672 13.821 1.00 0.00 H new ATOM 0 HD2 ARG 1 12 16.602 22.581 12.239 1.00 0.00 H new ATOM 0 HD3 ARG 1 12 17.670 21.378 11.544 1.00 0.00 H new ATOM 0 HE ARG 1 12 15.827 20.286 10.546 1.00 0.00 H new ATOM 0 HH11 ARG 1 12 14.543 22.825 12.811 1.00 0.00 H new ATOM 0 HH12 ARG 1 12 12.883 22.593 12.253 1.00 0.00 H new ATOM 0 HH21 ARG 1 12 13.703 20.061 9.862 1.00 0.00 H new ATOM 0 HH22 ARG 1 12 12.406 21.025 10.576 1.00 0.00 H new ATOM 194 N CYS 1 13 15.151 21.483 16.313 1.00 0.00 N ATOM 195 CA CYS 1 13 14.223 21.318 17.389 1.00 0.00 C ATOM 196 C CYS 1 13 14.643 20.432 18.511 1.00 0.00 C ATOM 197 O CYS 1 13 13.828 19.735 19.112 1.00 0.00 O ATOM 198 CB CYS 1 13 12.859 20.788 16.919 1.00 0.00 C ATOM 199 SG CYS 1 13 12.451 20.985 15.161 1.00 0.00 S ATOM 0 H CYS 1 13 14.914 20.932 15.488 1.00 0.00 H new ATOM 0 HA CYS 1 13 14.170 22.339 17.767 1.00 0.00 H new ATOM 0 HB2 CYS 1 13 12.808 19.726 17.160 1.00 0.00 H new ATOM 0 HB3 CYS 1 13 12.084 21.285 17.503 1.00 0.00 H new ATOM 204 N CYS 1 14 15.945 20.392 18.846 1.00 0.00 N ATOM 205 CA CYS 1 14 16.537 19.345 19.620 1.00 0.00 C ATOM 206 C CYS 1 14 16.193 19.385 21.102 1.00 0.00 C ATOM 207 O CYS 1 14 15.663 18.361 21.611 1.00 0.00 O ATOM 208 CB CYS 1 14 18.066 19.369 19.452 1.00 0.00 C ATOM 209 SG CYS 1 14 18.588 19.484 17.717 1.00 0.00 S ATOM 210 OXT CYS 1 14 16.443 20.410 21.790 1.00 0.00 O ATOM 0 H CYS 1 14 16.609 21.114 18.568 1.00 0.00 H new ATOM 0 HA CYS 1 14 16.113 18.418 19.233 1.00 0.00 H new ATOM 0 HB2 CYS 1 14 18.473 20.215 20.005 1.00 0.00 H new ATOM 0 HB3 CYS 1 14 18.489 18.467 19.894 1.00 0.00 H new TER 215 CYS 1 14