USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 GLU N :NH3+ -165:sc= -3.44 (180deg=-3.69) USER MOD Single : A 4 ASN : amide:sc= -6.03 K(o=-6,f=-8.9!) USER MOD Single : A 10 HIS : no HD1:sc= -0.232 K(o=-0.23,f=-0.86) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.562 -1.156 5.181 1.00 0.00 N ATOM 2 CA GLU A 1 2.343 -2.056 6.350 1.00 0.00 C ATOM 3 C GLU A 1 2.566 -3.489 5.853 1.00 0.00 C ATOM 4 O GLU A 1 3.155 -4.315 6.525 1.00 0.00 O ATOM 5 CB GLU A 1 0.894 -1.914 6.882 1.00 0.00 C ATOM 6 CG GLU A 1 0.492 -0.424 7.034 1.00 0.00 C ATOM 7 CD GLU A 1 1.526 0.349 7.874 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.429 0.254 9.086 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.355 0.992 7.250 1.00 0.00 O ATOM 0 H1 GLU A 1 2.673 -0.177 5.513 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.421 -1.449 4.673 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.745 -1.214 4.541 1.00 0.00 H new ATOM 0 HA GLU A 1 3.025 -1.802 7.162 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.204 -2.411 6.200 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.807 -2.416 7.846 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.404 0.034 6.049 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.488 -0.355 7.506 1.00 0.00 H new ATOM 18 N CYS A 2 2.067 -3.710 4.667 1.00 0.00 N ATOM 19 CA CYS A 2 2.161 -5.032 3.972 1.00 0.00 C ATOM 20 C CYS A 2 1.829 -4.776 2.521 1.00 0.00 C ATOM 21 O CYS A 2 2.500 -5.173 1.589 1.00 0.00 O ATOM 22 CB CYS A 2 1.105 -6.061 4.445 1.00 0.00 C ATOM 23 SG CYS A 2 -0.659 -5.796 4.061 1.00 0.00 S ATOM 0 H CYS A 2 1.576 -2.997 4.127 1.00 0.00 H new ATOM 0 HA CYS A 2 3.156 -5.432 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.386 -7.029 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.193 -6.142 5.528 1.00 0.00 H new ATOM 28 N CYS A 3 0.734 -4.079 2.465 1.00 0.00 N ATOM 29 CA CYS A 3 0.089 -3.656 1.217 1.00 0.00 C ATOM 30 C CYS A 3 -0.083 -2.133 1.217 1.00 0.00 C ATOM 31 O CYS A 3 -0.337 -1.543 0.185 1.00 0.00 O ATOM 32 CB CYS A 3 -1.184 -4.474 1.258 1.00 0.00 C ATOM 33 SG CYS A 3 -1.043 -6.092 2.085 1.00 0.00 S ATOM 0 H CYS A 3 0.235 -3.770 3.300 1.00 0.00 H new ATOM 0 HA CYS A 3 0.632 -3.831 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.954 -3.892 1.764 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.526 -4.635 0.236 1.00 0.00 H new ATOM 38 N ASN A 4 0.066 -1.555 2.388 1.00 0.00 N ATOM 39 CA ASN A 4 -0.066 -0.081 2.548 1.00 0.00 C ATOM 40 C ASN A 4 1.194 0.566 3.188 1.00 0.00 C ATOM 41 O ASN A 4 1.075 1.373 4.092 1.00 0.00 O ATOM 42 CB ASN A 4 -1.318 0.110 3.395 1.00 0.00 C ATOM 43 CG ASN A 4 -1.834 1.547 3.316 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.354 1.971 2.306 1.00 0.00 O ATOM 45 ND2 ASN A 4 -1.715 2.325 4.354 1.00 0.00 N ATOM 0 H ASN A 4 0.277 -2.057 3.250 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.153 0.421 1.585 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -2.095 -0.576 3.057 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.099 -0.142 4.432 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.058 3.285 4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.279 1.975 5.207 1.00 0.00 H new ATOM 52 N PRO A 5 2.371 0.210 2.713 1.00 0.00 N ATOM 53 CA PRO A 5 3.656 0.799 3.183 1.00 0.00 C ATOM 54 C PRO A 5 3.835 2.174 2.553 1.00 0.00 C ATOM 55 O PRO A 5 3.880 3.188 3.221 1.00 0.00 O ATOM 56 CB PRO A 5 4.727 -0.169 2.744 1.00 0.00 C ATOM 57 CG PRO A 5 4.129 -0.934 1.554 1.00 0.00 C ATOM 58 CD PRO A 5 2.617 -0.816 1.655 1.00 0.00 C ATOM 0 HA PRO A 5 3.693 0.941 4.263 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.636 0.357 2.455 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.996 -0.849 3.552 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.485 -0.518 0.612 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.435 -1.980 1.576 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.182 -0.511 0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.165 -1.771 1.921 1.00 0.00 H new ATOM 66 N ALA A 6 3.929 2.113 1.251 1.00 0.00 N ATOM 67 CA ALA A 6 4.114 3.312 0.406 1.00 0.00 C ATOM 68 C ALA A 6 2.816 3.755 -0.268 1.00 0.00 C ATOM 69 O ALA A 6 2.805 4.300 -1.356 1.00 0.00 O ATOM 70 CB ALA A 6 5.198 2.989 -0.639 1.00 0.00 C ATOM 0 H ALA A 6 3.882 1.240 0.725 1.00 0.00 H new ATOM 0 HA ALA A 6 4.424 4.148 1.033 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.357 3.857 -1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.129 2.737 -0.131 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.876 2.144 -1.248 1.00 0.00 H new ATOM 76 N CYS A 7 1.754 3.492 0.439 1.00 0.00 N ATOM 77 CA CYS A 7 0.385 3.837 -0.010 1.00 0.00 C ATOM 78 C CYS A 7 -0.348 4.394 1.217 1.00 0.00 C ATOM 79 O CYS A 7 -1.552 4.300 1.356 1.00 0.00 O ATOM 80 CB CYS A 7 -0.314 2.568 -0.545 1.00 0.00 C ATOM 81 SG CYS A 7 -1.779 2.797 -1.584 1.00 0.00 S ATOM 0 H CYS A 7 1.786 3.032 1.349 1.00 0.00 H new ATOM 0 HA CYS A 7 0.392 4.572 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.418 1.996 -1.116 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.600 1.956 0.310 1.00 0.00 H new ATOM 86 N GLY A 8 0.462 4.973 2.063 1.00 0.00 N ATOM 87 CA GLY A 8 -0.003 5.586 3.335 1.00 0.00 C ATOM 88 C GLY A 8 0.571 4.739 4.473 1.00 0.00 C ATOM 89 O GLY A 8 1.741 4.409 4.468 1.00 0.00 O ATOM 0 H GLY A 8 1.468 5.047 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.337 6.619 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.092 5.605 3.379 1.00 0.00 H new ATOM 93 N ARG A 9 -0.276 4.411 5.410 1.00 0.00 N ATOM 94 CA ARG A 9 0.134 3.582 6.589 1.00 0.00 C ATOM 95 C ARG A 9 -1.106 3.053 7.327 1.00 0.00 C ATOM 96 O ARG A 9 -1.006 2.164 8.152 1.00 0.00 O ATOM 97 CB ARG A 9 1.024 4.482 7.497 1.00 0.00 C ATOM 98 CG ARG A 9 1.261 3.836 8.885 1.00 0.00 C ATOM 99 CD ARG A 9 2.425 4.533 9.608 1.00 0.00 C ATOM 100 NE ARG A 9 3.683 4.290 8.829 1.00 0.00 N ATOM 101 CZ ARG A 9 4.280 3.122 8.821 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.797 2.117 9.503 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.367 2.995 8.113 1.00 0.00 N ATOM 0 H ARG A 9 -1.258 4.687 5.411 1.00 0.00 H new ATOM 0 HA ARG A 9 0.702 2.704 6.281 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.982 4.657 7.008 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.548 5.454 7.624 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.355 3.909 9.487 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.481 2.775 8.767 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.232 5.603 9.692 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.527 4.146 10.622 1.00 0.00 H new ATOM 0 HE ARG A 9 4.087 5.056 8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.945 2.235 10.051 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.272 1.215 9.487 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.729 3.790 7.587 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.856 2.100 8.085 1.00 0.00 H new ATOM 117 N HIS A 10 -2.237 3.621 6.997 1.00 0.00 N ATOM 118 CA HIS A 10 -3.537 3.222 7.618 1.00 0.00 C ATOM 119 C HIS A 10 -4.590 3.032 6.525 1.00 0.00 C ATOM 120 O HIS A 10 -5.552 2.311 6.705 1.00 0.00 O ATOM 121 CB HIS A 10 -3.995 4.308 8.570 1.00 0.00 C ATOM 122 CG HIS A 10 -2.945 4.483 9.672 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.745 3.661 10.649 1.00 0.00 N ATOM 124 CD2 HIS A 10 -2.015 5.489 9.875 1.00 0.00 C ATOM 125 CE1 HIS A 10 -1.785 4.101 11.398 1.00 0.00 C ATOM 126 NE2 HIS A 10 -1.302 5.235 10.955 1.00 0.00 N ATOM 0 H HIS A 10 -2.316 4.365 6.304 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.405 2.288 8.163 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.135 5.245 8.032 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.958 4.044 9.007 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.892 6.355 9.241 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.426 3.594 12.281 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.547 5.794 11.354 1.00 0.00 H new ATOM 134 N TYR A 11 -4.354 3.702 5.424 1.00 0.00 N ATOM 135 CA TYR A 11 -5.251 3.656 4.234 1.00 0.00 C ATOM 136 C TYR A 11 -5.623 2.220 3.851 1.00 0.00 C ATOM 137 O TYR A 11 -6.683 1.956 3.317 1.00 0.00 O ATOM 138 CB TYR A 11 -4.522 4.328 3.082 1.00 0.00 C ATOM 139 CG TYR A 11 -4.481 5.852 3.287 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.549 6.429 4.129 1.00 0.00 C ATOM 141 CD2 TYR A 11 -5.380 6.668 2.628 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.517 7.795 4.308 1.00 0.00 C ATOM 143 CE2 TYR A 11 -5.347 8.034 2.807 1.00 0.00 C ATOM 144 CZ TYR A 11 -4.416 8.607 3.648 1.00 0.00 C ATOM 145 OH TYR A 11 -4.384 9.975 3.827 1.00 0.00 O ATOM 0 H TYR A 11 -3.540 4.304 5.301 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.183 4.172 4.467 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.507 3.937 3.009 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.022 4.095 2.142 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.840 5.804 4.651 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.115 6.232 1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.784 8.233 4.969 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.055 8.660 2.285 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.086 10.392 3.286 1.00 0.00 H new ATOM 155 N SER A 12 -4.695 1.352 4.159 1.00 0.00 N ATOM 156 CA SER A 12 -4.822 -0.113 3.886 1.00 0.00 C ATOM 157 C SER A 12 -5.177 -0.383 2.408 1.00 0.00 C ATOM 158 O SER A 12 -6.269 -0.816 2.090 1.00 0.00 O ATOM 159 CB SER A 12 -5.906 -0.676 4.839 1.00 0.00 C ATOM 160 OG SER A 12 -5.898 -2.077 4.607 1.00 0.00 O ATOM 0 H SER A 12 -3.816 1.610 4.608 1.00 0.00 H new ATOM 0 HA SER A 12 -3.869 -0.611 4.066 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.677 -0.446 5.879 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.884 -0.245 4.625 1.00 0.00 H new ATOM 0 HG SER A 12 -6.565 -2.508 5.182 1.00 0.00 H new ATOM 166 N CYS A 13 -4.230 -0.114 1.543 1.00 0.00 N ATOM 167 CA CYS A 13 -4.441 -0.330 0.086 1.00 0.00 C ATOM 168 C CYS A 13 -4.352 -1.819 -0.252 1.00 0.00 C ATOM 169 O CYS A 13 -5.265 -2.418 -0.783 1.00 0.00 O ATOM 170 CB CYS A 13 -3.375 0.455 -0.659 1.00 0.00 C ATOM 171 SG CYS A 13 -3.321 2.246 -0.405 1.00 0.00 S ATOM 0 H CYS A 13 -3.310 0.250 1.792 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.433 0.013 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.403 0.047 -0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.506 0.271 -1.725 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.250 -2.442 0.048 1.00 0.00 N TER 179 NH2 A 14