USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 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 : A 1 ASN : amide:sc= -1.11! C(o=-1.1!,f=-7.4!) USER MOD Single : A 1 ASN N :NH3+ 173:sc= 1.09 (180deg=0.699!) USER MOD Single : A 9 ASN : amide:sc= -3.97! C(o=-4!,f=-15!) USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.144 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 11.278 4.331 1.603 1.00 0.00 N ATOM 2 CA ASN A 1 10.392 3.170 1.298 1.00 0.00 C ATOM 3 C ASN A 1 9.074 3.658 0.688 1.00 0.00 C ATOM 4 O ASN A 1 8.500 4.634 1.127 1.00 0.00 O ATOM 5 CB ASN A 1 10.140 2.501 2.649 1.00 0.00 C ATOM 6 CG ASN A 1 9.652 3.548 3.653 1.00 0.00 C ATOM 7 OD1 ASN A 1 9.419 4.685 3.295 1.00 0.00 O ATOM 8 ND2 ASN A 1 9.485 3.211 4.902 1.00 0.00 N ATOM 0 H1 ASN A 1 12.116 4.001 2.123 1.00 0.00 H new ATOM 0 H2 ASN A 1 11.577 4.782 0.715 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.759 5.020 2.184 1.00 0.00 H new ATOM 0 HA ASN A 1 10.841 2.484 0.580 1.00 0.00 H new ATOM 0 HB2 ASN A 1 9.398 1.710 2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 1 11.055 2.033 3.011 1.00 0.00 H new ATOM 0 HD21 ASN A 1 9.159 3.902 5.577 1.00 0.00 H new ATOM 0 HD22 ASN A 1 9.681 2.256 5.203 1.00 0.00 H new ATOM 17 N ASP A 2 8.592 2.987 -0.323 1.00 0.00 N ATOM 18 CA ASP A 2 7.312 3.414 -0.959 1.00 0.00 C ATOM 19 C ASP A 2 6.697 2.251 -1.741 1.00 0.00 C ATOM 20 O ASP A 2 6.497 2.329 -2.938 1.00 0.00 O ATOM 21 CB ASP A 2 7.700 4.552 -1.904 1.00 0.00 C ATOM 22 CG ASP A 2 6.461 5.384 -2.235 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.747 5.741 -1.313 1.00 0.00 O ATOM 24 OD2 ASP A 2 6.245 5.651 -3.406 1.00 0.00 O ATOM 0 H ASP A 2 9.028 2.163 -0.736 1.00 0.00 H new ATOM 0 HA ASP A 2 6.570 3.729 -0.225 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.460 5.181 -1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.135 4.148 -2.818 1.00 0.00 H new ATOM 29 N ASP A 3 6.395 1.172 -1.073 1.00 0.00 N ATOM 30 CA ASP A 3 5.791 0.004 -1.776 1.00 0.00 C ATOM 31 C ASP A 3 4.654 -0.588 -0.936 1.00 0.00 C ATOM 32 O ASP A 3 4.814 -1.600 -0.284 1.00 0.00 O ATOM 33 CB ASP A 3 6.932 -1.003 -1.921 1.00 0.00 C ATOM 34 CG ASP A 3 7.446 -1.396 -0.534 1.00 0.00 C ATOM 35 OD1 ASP A 3 7.438 -0.547 0.341 1.00 0.00 O ATOM 36 OD2 ASP A 3 7.838 -2.539 -0.371 1.00 0.00 O ATOM 0 H ASP A 3 6.540 1.048 -0.071 1.00 0.00 H new ATOM 0 HA ASP A 3 5.364 0.277 -2.741 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.585 -1.887 -2.456 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.740 -0.570 -2.511 1.00 0.00 H new ATOM 41 N CYS A 4 3.510 0.039 -0.945 1.00 0.00 N ATOM 42 CA CYS A 4 2.367 -0.486 -0.144 1.00 0.00 C ATOM 43 C CYS A 4 1.976 -1.885 -0.627 1.00 0.00 C ATOM 44 O CYS A 4 1.451 -2.685 0.122 1.00 0.00 O ATOM 45 CB CYS A 4 1.226 0.503 -0.383 1.00 0.00 C ATOM 46 SG CYS A 4 0.619 0.336 -2.081 1.00 0.00 S ATOM 0 H CYS A 4 3.317 0.891 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 4 2.614 -0.575 0.914 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.417 0.317 0.323 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.572 1.522 -0.209 1.00 0.00 H new ATOM 51 N GLU A 5 2.227 -2.187 -1.872 1.00 0.00 N ATOM 52 CA GLU A 5 1.868 -3.535 -2.400 1.00 0.00 C ATOM 53 C GLU A 5 2.232 -4.617 -1.379 1.00 0.00 C ATOM 54 O GLU A 5 1.623 -5.667 -1.329 1.00 0.00 O ATOM 55 CB GLU A 5 2.699 -3.698 -3.674 1.00 0.00 C ATOM 56 CG GLU A 5 2.062 -4.765 -4.567 1.00 0.00 C ATOM 57 CD GLU A 5 2.498 -6.153 -4.093 1.00 0.00 C ATOM 58 OE1 GLU A 5 3.496 -6.232 -3.396 1.00 0.00 O ATOM 59 OE2 GLU A 5 1.826 -7.112 -4.435 1.00 0.00 O ATOM 0 H GLU A 5 2.665 -1.559 -2.546 1.00 0.00 H new ATOM 0 HA GLU A 5 0.800 -3.630 -2.596 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.756 -2.749 -4.207 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.720 -3.983 -3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.976 -4.682 -4.533 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.361 -4.613 -5.604 1.00 0.00 H new ATOM 66 N LEU A 6 3.220 -4.367 -0.562 1.00 0.00 N ATOM 67 CA LEU A 6 3.618 -5.380 0.457 1.00 0.00 C ATOM 68 C LEU A 6 3.007 -5.027 1.817 1.00 0.00 C ATOM 69 O LEU A 6 3.575 -5.302 2.855 1.00 0.00 O ATOM 70 CB LEU A 6 5.145 -5.304 0.516 1.00 0.00 C ATOM 71 CG LEU A 6 5.742 -6.244 -0.534 1.00 0.00 C ATOM 72 CD1 LEU A 6 7.248 -5.999 -0.642 1.00 0.00 C ATOM 73 CD2 LEU A 6 5.491 -7.696 -0.122 1.00 0.00 C ATOM 0 H LEU A 6 3.768 -3.507 -0.556 1.00 0.00 H new ATOM 0 HA LEU A 6 3.271 -6.382 0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.476 -4.281 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.496 -5.582 1.510 1.00 0.00 H new ATOM 0 HG LEU A 6 5.272 -6.053 -1.499 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.673 -6.669 -1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.428 -4.965 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.718 -6.188 0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.916 -8.365 -0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.960 -7.886 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.418 -7.872 -0.046 1.00 0.00 H new ATOM 85 N CYS A 7 1.851 -4.422 1.816 1.00 0.00 N ATOM 86 CA CYS A 7 1.197 -4.053 3.104 1.00 0.00 C ATOM 87 C CYS A 7 2.191 -3.340 4.024 1.00 0.00 C ATOM 88 O CYS A 7 2.365 -3.706 5.169 1.00 0.00 O ATOM 89 CB CYS A 7 0.755 -5.382 3.711 1.00 0.00 C ATOM 90 SG CYS A 7 -0.995 -5.655 3.342 1.00 0.00 S ATOM 0 H CYS A 7 1.330 -4.167 0.977 1.00 0.00 H new ATOM 0 HA CYS A 7 0.360 -3.369 2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.355 -6.197 3.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.914 -5.373 4.789 1.00 0.00 H new ATOM 95 N VAL A 8 2.839 -2.320 3.532 1.00 0.00 N ATOM 96 CA VAL A 8 3.817 -1.578 4.379 1.00 0.00 C ATOM 97 C VAL A 8 3.113 -0.423 5.098 1.00 0.00 C ATOM 98 O VAL A 8 3.725 0.328 5.831 1.00 0.00 O ATOM 99 CB VAL A 8 4.866 -1.043 3.399 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.622 0.128 4.035 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.854 -2.159 3.056 1.00 0.00 C ATOM 0 H VAL A 8 2.734 -1.968 2.580 1.00 0.00 H new ATOM 0 HA VAL A 8 4.265 -2.208 5.147 1.00 0.00 H new ATOM 0 HB VAL A 8 4.369 -0.699 2.492 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.367 0.504 3.334 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.919 0.924 4.280 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.119 -0.210 4.944 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.602 -1.781 2.359 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.347 -2.501 3.966 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.319 -2.991 2.598 1.00 0.00 H new ATOM 111 N ASN A 9 1.832 -0.277 4.893 1.00 0.00 N ATOM 112 CA ASN A 9 1.093 0.826 5.559 1.00 0.00 C ATOM 113 C ASN A 9 -0.370 0.807 5.124 1.00 0.00 C ATOM 114 O ASN A 9 -0.690 0.585 3.973 1.00 0.00 O ATOM 115 CB ASN A 9 1.781 2.106 5.090 1.00 0.00 C ATOM 116 CG ASN A 9 0.973 3.328 5.530 1.00 0.00 C ATOM 117 OD1 ASN A 9 -0.239 3.338 5.448 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.603 4.371 5.998 1.00 0.00 N ATOM 0 H ASN A 9 1.267 -0.877 4.291 1.00 0.00 H new ATOM 0 HA ASN A 9 1.104 0.739 6.645 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.789 2.159 5.502 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.881 2.098 4.005 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.078 5.194 6.295 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.621 4.364 6.067 1.00 0.00 H new ATOM 125 N VAL A 10 -1.255 1.031 6.044 1.00 0.00 N ATOM 126 CA VAL A 10 -2.709 1.026 5.709 1.00 0.00 C ATOM 127 C VAL A 10 -3.088 2.304 4.957 1.00 0.00 C ATOM 128 O VAL A 10 -3.983 3.026 5.351 1.00 0.00 O ATOM 129 CB VAL A 10 -3.428 0.961 7.056 1.00 0.00 C ATOM 130 CG1 VAL A 10 -4.934 1.117 6.839 1.00 0.00 C ATOM 131 CG2 VAL A 10 -3.144 -0.389 7.718 1.00 0.00 C ATOM 0 H VAL A 10 -1.038 1.219 7.023 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.978 0.190 5.063 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.070 1.765 7.699 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.447 1.071 7.800 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.136 2.078 6.366 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.294 0.314 6.196 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.656 -0.438 8.679 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.503 -1.192 7.075 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.071 -0.500 7.873 1.00 0.00 H new ATOM 141 N ALA A 11 -2.418 2.585 3.875 1.00 0.00 N ATOM 142 CA ALA A 11 -2.742 3.811 3.091 1.00 0.00 C ATOM 143 C ALA A 11 -2.525 3.544 1.601 1.00 0.00 C ATOM 144 O ALA A 11 -1.781 4.238 0.935 1.00 0.00 O ATOM 145 CB ALA A 11 -1.768 4.876 3.597 1.00 0.00 C ATOM 0 H ALA A 11 -1.658 2.018 3.498 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.779 4.124 3.213 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.944 5.812 3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.921 5.031 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.744 4.546 3.421 1.00 0.00 H new ATOM 151 N CYS A 12 -3.163 2.534 1.075 1.00 0.00 N ATOM 152 CA CYS A 12 -2.987 2.212 -0.370 1.00 0.00 C ATOM 153 C CYS A 12 -4.116 1.292 -0.848 1.00 0.00 C ATOM 154 O CYS A 12 -4.812 0.686 -0.058 1.00 0.00 O ATOM 155 CB CYS A 12 -1.642 1.493 -0.441 1.00 0.00 C ATOM 156 SG CYS A 12 -1.021 1.515 -2.141 1.00 0.00 S ATOM 0 H CYS A 12 -3.798 1.918 1.583 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.014 3.099 -1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.926 1.976 0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.751 0.464 -0.098 1.00 0.00 H new ATOM 161 N THR A 13 -4.300 1.182 -2.135 1.00 0.00 N ATOM 162 CA THR A 13 -5.382 0.299 -2.659 1.00 0.00 C ATOM 163 C THR A 13 -4.802 -1.052 -3.085 1.00 0.00 C ATOM 164 O THR A 13 -5.138 -1.581 -4.126 1.00 0.00 O ATOM 165 CB THR A 13 -5.952 1.042 -3.868 1.00 0.00 C ATOM 166 OG1 THR A 13 -7.177 0.437 -4.258 1.00 0.00 O ATOM 167 CG2 THR A 13 -4.956 0.975 -5.027 1.00 0.00 C ATOM 0 H THR A 13 -3.750 1.664 -2.846 1.00 0.00 H new ATOM 0 HA THR A 13 -6.146 0.095 -1.909 1.00 0.00 H new ATOM 0 HB THR A 13 -6.128 2.085 -3.604 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.036 -0.521 -4.407 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.363 1.505 -5.888 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.017 1.439 -4.727 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.777 -0.067 -5.293 1.00 0.00 H new ATOM 175 N GLY A 14 -3.933 -1.613 -2.290 1.00 0.00 N ATOM 176 CA GLY A 14 -3.333 -2.928 -2.654 1.00 0.00 C ATOM 177 C GLY A 14 -3.074 -3.741 -1.384 1.00 0.00 C ATOM 178 O GLY A 14 -2.057 -4.394 -1.251 1.00 0.00 O ATOM 0 H GLY A 14 -3.613 -1.219 -1.405 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.003 -3.474 -3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.401 -2.776 -3.198 1.00 0.00 H new ATOM 182 N CYS A 15 -3.984 -3.709 -0.450 1.00 0.00 N ATOM 183 CA CYS A 15 -3.787 -4.484 0.808 1.00 0.00 C ATOM 184 C CYS A 15 -5.008 -4.338 1.719 1.00 0.00 C ATOM 185 O CYS A 15 -4.963 -3.670 2.733 1.00 0.00 O ATOM 186 CB CYS A 15 -2.551 -3.866 1.463 1.00 0.00 C ATOM 187 SG CYS A 15 -1.190 -5.058 1.422 1.00 0.00 S ATOM 0 H CYS A 15 -4.855 -3.180 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.660 -5.550 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.266 -2.954 0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.773 -3.586 2.493 1.00 0.00 H new ATOM 192 N LEU A 16 -6.100 -4.958 1.364 1.00 0.00 N ATOM 193 CA LEU A 16 -7.325 -4.856 2.209 1.00 0.00 C ATOM 194 C LEU A 16 -7.804 -6.252 2.615 1.00 0.00 C ATOM 195 O LEU A 16 -7.834 -6.524 3.804 1.00 0.00 O ATOM 196 CB LEU A 16 -8.363 -4.170 1.322 1.00 0.00 C ATOM 197 CG LEU A 16 -9.585 -3.800 2.164 1.00 0.00 C ATOM 198 CD1 LEU A 16 -9.158 -2.869 3.300 1.00 0.00 C ATOM 199 CD2 LEU A 16 -10.616 -3.092 1.283 1.00 0.00 C ATOM 200 OXT LEU A 16 -8.132 -7.024 1.730 1.00 0.00 O ATOM 0 H LEU A 16 -6.198 -5.531 0.526 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.146 -4.301 3.130 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.936 -3.276 0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.656 -4.832 0.507 1.00 0.00 H new ATOM 0 HG LEU A 16 -10.026 -4.705 2.583 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.028 -2.605 3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.424 -3.374 3.928 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.717 -1.964 2.882 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -11.487 -2.828 1.883 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.176 -2.187 0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.920 -3.756 0.474 1.00 0.00 H new TER 212 LEU A 16