USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 : A 1 GLY N :NH3+ -149:sc= 1.34 (180deg=1.08) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0454 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.86 K(o=-1.9,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.670 7.923 -3.553 1.00 0.00 N ATOM 2 CA GLY A 1 0.325 8.017 -3.004 1.00 0.00 C ATOM 3 C GLY A 1 0.275 7.311 -1.690 1.00 0.00 C ATOM 4 O GLY A 1 1.321 6.915 -1.171 1.00 0.00 O ATOM 0 H1 GLY A 1 1.873 8.770 -4.121 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.358 7.854 -2.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.741 7.077 -4.154 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.044 9.063 -2.878 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.393 7.575 -3.694 1.00 0.00 H new ATOM 10 N CYS A 2 -0.896 7.137 -1.150 1.00 0.00 N ATOM 11 CA CYS A 2 -1.055 6.479 0.111 1.00 0.00 C ATOM 12 C CYS A 2 -2.189 5.501 0.085 1.00 0.00 C ATOM 13 O CYS A 2 -3.348 5.855 -0.133 1.00 0.00 O ATOM 14 CB CYS A 2 -1.213 7.463 1.247 1.00 0.00 C ATOM 15 SG CYS A 2 0.318 8.353 1.667 1.00 0.00 S ATOM 0 H CYS A 2 -1.770 7.449 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.137 5.919 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.983 8.188 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.566 6.930 2.130 1.00 0.00 H new ATOM 20 N CYS A 3 -1.840 4.283 0.265 1.00 0.00 N ATOM 21 CA CYS A 3 -2.773 3.205 0.303 1.00 0.00 C ATOM 22 C CYS A 3 -2.852 2.681 1.722 1.00 0.00 C ATOM 23 O CYS A 3 -1.811 2.451 2.360 1.00 0.00 O ATOM 24 CB CYS A 3 -2.286 2.057 -0.554 1.00 0.00 C ATOM 25 SG CYS A 3 -1.790 2.445 -2.264 1.00 0.00 S ATOM 0 H CYS A 3 -0.871 3.992 0.394 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.736 3.569 -0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.435 1.598 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.075 1.307 -0.593 1.00 0.00 H new ATOM 30 N SER A 4 -4.042 2.575 2.234 1.00 0.00 N ATOM 31 CA SER A 4 -4.294 1.924 3.493 1.00 0.00 C ATOM 32 C SER A 4 -4.685 0.449 3.244 1.00 0.00 C ATOM 33 O SER A 4 -4.816 -0.360 4.175 1.00 0.00 O ATOM 34 CB SER A 4 -5.401 2.680 4.220 1.00 0.00 C ATOM 35 OG SER A 4 -6.496 2.922 3.341 1.00 0.00 O ATOM 0 H SER A 4 -4.881 2.943 1.785 1.00 0.00 H new ATOM 0 HA SER A 4 -3.399 1.931 4.115 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.738 2.104 5.082 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.015 3.626 4.600 1.00 0.00 H new ATOM 0 HG SER A 4 -7.200 3.406 3.821 1.00 0.00 H new ATOM 41 N ARG A 5 -4.858 0.115 1.978 1.00 0.00 N ATOM 42 CA ARG A 5 -5.337 -1.188 1.568 1.00 0.00 C ATOM 43 C ARG A 5 -4.379 -1.824 0.545 1.00 0.00 C ATOM 44 O ARG A 5 -3.446 -1.151 0.058 1.00 0.00 O ATOM 45 CB ARG A 5 -6.743 -1.021 0.948 1.00 0.00 C ATOM 46 CG ARG A 5 -6.769 -0.148 -0.301 1.00 0.00 C ATOM 47 CD ARG A 5 -8.178 0.037 -0.836 1.00 0.00 C ATOM 48 NE ARG A 5 -8.791 -1.228 -1.268 1.00 0.00 N ATOM 49 CZ ARG A 5 -10.088 -1.395 -1.555 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.937 -0.366 -1.481 1.00 0.00 N ATOM 51 NH2 ARG A 5 -10.529 -2.589 -1.934 1.00 0.00 N ATOM 0 H ARG A 5 -4.668 0.747 1.201 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.385 -1.847 2.435 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.139 -2.006 0.699 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.409 -0.589 1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.337 0.826 -0.071 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.145 -0.599 -1.072 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.799 0.492 -0.064 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.155 0.731 -1.676 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.181 -2.041 -1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.599 0.556 -1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.924 -0.502 -1.701 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.881 -3.373 -2.005 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.516 -2.722 -2.154 1.00 0.00 H new ATOM 65 N PRO A 6 -4.553 -3.143 0.244 1.00 0.00 N ATOM 66 CA PRO A 6 -3.815 -3.816 -0.831 1.00 0.00 C ATOM 67 C PRO A 6 -4.095 -3.139 -2.190 1.00 0.00 C ATOM 68 O PRO A 6 -5.095 -2.438 -2.339 1.00 0.00 O ATOM 69 CB PRO A 6 -4.387 -5.245 -0.824 1.00 0.00 C ATOM 70 CG PRO A 6 -4.940 -5.430 0.539 1.00 0.00 C ATOM 71 CD PRO A 6 -5.449 -4.088 0.960 1.00 0.00 C ATOM 0 HA PRO A 6 -2.735 -3.784 -0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.160 -5.364 -1.583 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.613 -5.981 -1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.741 -6.169 0.539 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.174 -5.790 1.226 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.492 -3.946 0.677 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.391 -3.957 2.041 1.00 0.00 H new ATOM 79 N PRO A 7 -3.232 -3.337 -3.205 1.00 0.00 N ATOM 80 CA PRO A 7 -2.054 -4.204 -3.138 1.00 0.00 C ATOM 81 C PRO A 7 -0.789 -3.447 -2.767 1.00 0.00 C ATOM 82 O PRO A 7 0.320 -3.862 -3.043 1.00 0.00 O ATOM 83 CB PRO A 7 -1.983 -4.730 -4.547 1.00 0.00 C ATOM 84 CG PRO A 7 -2.454 -3.594 -5.406 1.00 0.00 C ATOM 85 CD PRO A 7 -3.357 -2.733 -4.545 1.00 0.00 C ATOM 0 HA PRO A 7 -2.132 -4.974 -2.371 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.967 -5.027 -4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.615 -5.609 -4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.609 -3.015 -5.777 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.993 -3.967 -6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.039 -1.691 -4.547 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.388 -2.752 -4.900 1.00 0.00 H new ATOM 93 N CYS A 8 -0.979 -2.398 -2.066 1.00 0.00 N ATOM 94 CA CYS A 8 0.124 -1.557 -1.615 1.00 0.00 C ATOM 95 C CYS A 8 0.641 -2.056 -0.260 1.00 0.00 C ATOM 96 O CYS A 8 1.412 -1.396 0.384 1.00 0.00 O ATOM 97 CB CYS A 8 -0.344 -0.113 -1.461 1.00 0.00 C ATOM 98 SG CYS A 8 -1.161 0.622 -2.931 1.00 0.00 S ATOM 0 H CYS A 8 -1.900 -2.073 -1.772 1.00 0.00 H new ATOM 0 HA CYS A 8 0.921 -1.606 -2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.036 -0.063 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.517 0.503 -1.201 1.00 0.00 H new ATOM 103 N ILE A 9 0.220 -3.257 0.126 1.00 0.00 N ATOM 104 CA ILE A 9 0.588 -3.861 1.415 1.00 0.00 C ATOM 105 C ILE A 9 2.023 -4.345 1.441 1.00 0.00 C ATOM 106 O ILE A 9 2.573 -4.632 2.502 1.00 0.00 O ATOM 107 CB ILE A 9 -0.333 -5.025 1.804 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.443 -6.056 0.661 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.693 -4.508 2.243 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.244 -7.294 1.010 1.00 0.00 C ATOM 0 H ILE A 9 -0.388 -3.845 -0.444 1.00 0.00 H new ATOM 0 HA ILE A 9 0.472 -3.059 2.144 1.00 0.00 H new ATOM 0 HB ILE A 9 0.108 -5.544 2.655 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -0.900 -5.574 -0.204 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.561 -6.359 0.364 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.331 -5.349 2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.572 -3.851 3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.153 -3.953 1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.271 -7.964 0.151 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.778 -7.803 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.261 -7.006 1.277 1.00 0.00 H new ATOM 122 N ALA A 10 2.591 -4.495 0.278 1.00 0.00 N ATOM 123 CA ALA A 10 3.970 -4.914 0.138 1.00 0.00 C ATOM 124 C ALA A 10 4.906 -3.761 0.516 1.00 0.00 C ATOM 125 O ALA A 10 4.448 -2.673 0.888 1.00 0.00 O ATOM 126 CB ALA A 10 4.228 -5.370 -1.289 1.00 0.00 C ATOM 0 H ALA A 10 2.114 -4.331 -0.608 1.00 0.00 H new ATOM 0 HA ALA A 10 4.164 -5.751 0.809 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.267 -5.684 -1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.572 -6.207 -1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.031 -4.547 -1.975 1.00 0.00 H new ATOM 132 N ASN A 11 6.201 -3.983 0.425 1.00 0.00 N ATOM 133 CA ASN A 11 7.166 -2.943 0.753 1.00 0.00 C ATOM 134 C ASN A 11 7.251 -1.907 -0.343 1.00 0.00 C ATOM 135 O ASN A 11 8.121 -1.954 -1.212 1.00 0.00 O ATOM 136 CB ASN A 11 8.554 -3.496 1.111 1.00 0.00 C ATOM 137 CG ASN A 11 8.577 -4.216 2.442 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.343 -5.429 2.521 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.855 -3.495 3.498 1.00 0.00 N ATOM 0 H ASN A 11 6.612 -4.868 0.129 1.00 0.00 H new ATOM 0 HA ASN A 11 6.793 -2.456 1.654 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.880 -4.181 0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.271 -2.675 1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.884 -3.931 4.420 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.043 -2.497 3.399 1.00 0.00 H new ATOM 146 N ASN A 12 6.299 -1.031 -0.325 1.00 0.00 N ATOM 147 CA ASN A 12 6.172 0.040 -1.268 1.00 0.00 C ATOM 148 C ASN A 12 5.854 1.306 -0.506 1.00 0.00 C ATOM 149 O ASN A 12 4.940 1.304 0.314 1.00 0.00 O ATOM 150 CB ASN A 12 5.050 -0.288 -2.293 1.00 0.00 C ATOM 151 CG ASN A 12 4.660 0.883 -3.197 1.00 0.00 C ATOM 152 OD1 ASN A 12 5.442 1.792 -3.453 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.461 0.856 -3.714 1.00 0.00 N ATOM 0 H ASN A 12 5.557 -1.040 0.375 1.00 0.00 H new ATOM 0 HA ASN A 12 7.101 0.173 -1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.376 -1.120 -2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.166 -0.623 -1.751 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.160 1.600 -4.343 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.825 0.091 -3.488 1.00 0.00 H new ATOM 160 N PRO A 13 6.629 2.394 -0.734 1.00 0.00 N ATOM 161 CA PRO A 13 6.421 3.705 -0.081 1.00 0.00 C ATOM 162 C PRO A 13 4.960 4.221 -0.130 1.00 0.00 C ATOM 163 O PRO A 13 4.565 5.050 0.703 1.00 0.00 O ATOM 164 CB PRO A 13 7.340 4.635 -0.871 1.00 0.00 C ATOM 165 CG PRO A 13 8.445 3.759 -1.333 1.00 0.00 C ATOM 166 CD PRO A 13 7.825 2.421 -1.617 1.00 0.00 C ATOM 0 HA PRO A 13 6.637 3.645 0.986 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.816 5.091 -1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.712 5.449 -0.248 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.918 4.167 -2.226 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.220 3.675 -0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.550 2.322 -2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.511 1.605 -1.388 1.00 0.00 H new ATOM 174 N ASP A 14 4.160 3.722 -1.086 1.00 0.00 N ATOM 175 CA ASP A 14 2.733 4.104 -1.185 1.00 0.00 C ATOM 176 C ASP A 14 1.928 3.607 -0.002 1.00 0.00 C ATOM 177 O ASP A 14 0.835 4.079 0.253 1.00 0.00 O ATOM 178 CB ASP A 14 2.063 3.636 -2.488 1.00 0.00 C ATOM 179 CG ASP A 14 2.520 4.379 -3.716 1.00 0.00 C ATOM 180 OD1 ASP A 14 3.535 4.001 -4.310 1.00 0.00 O ATOM 181 OD2 ASP A 14 1.857 5.344 -4.135 1.00 0.00 O ATOM 0 H ASP A 14 4.469 3.059 -1.797 1.00 0.00 H new ATOM 0 HA ASP A 14 2.737 5.194 -1.186 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.262 2.573 -2.625 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.983 3.748 -2.389 1.00 0.00 H new ATOM 186 N LEU A 15 2.454 2.654 0.700 1.00 0.00 N ATOM 187 CA LEU A 15 1.806 2.136 1.880 1.00 0.00 C ATOM 188 C LEU A 15 1.982 3.131 3.012 1.00 0.00 C ATOM 189 O LEU A 15 3.075 3.245 3.586 1.00 0.00 O ATOM 190 CB LEU A 15 2.403 0.780 2.273 1.00 0.00 C ATOM 191 CG LEU A 15 1.813 0.090 3.511 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.335 -0.234 3.312 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.600 -1.171 3.834 1.00 0.00 C ATOM 0 H LEU A 15 3.344 2.208 0.478 1.00 0.00 H new ATOM 0 HA LEU A 15 0.745 1.991 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.295 0.104 1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.472 0.916 2.438 1.00 0.00 H new ATOM 0 HG LEU A 15 1.891 0.778 4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.054 -0.722 4.206 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.218 0.688 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.220 -0.899 2.456 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.172 -1.652 4.714 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.553 -1.856 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.640 -0.910 4.032 1.00 0.00 H new ATOM 205 N CYS A 16 0.947 3.868 3.297 1.00 0.00 N ATOM 206 CA CYS A 16 0.993 4.855 4.345 1.00 0.00 C ATOM 207 C CYS A 16 0.094 4.400 5.461 1.00 0.00 C ATOM 208 O CYS A 16 -1.113 4.732 5.450 1.00 0.00 O ATOM 209 CB CYS A 16 0.549 6.234 3.838 1.00 0.00 C ATOM 210 SG CYS A 16 1.509 6.890 2.423 1.00 0.00 S ATOM 211 OXT CYS A 16 0.563 3.653 6.337 1.00 0.00 O ATOM 0 H CYS A 16 0.051 3.805 2.814 1.00 0.00 H new ATOM 0 HA CYS A 16 2.020 4.955 4.698 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.500 6.177 3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.615 6.945 4.662 1.00 0.00 H new TER 216 CYS A 16