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= -0.0868 K(o=-0.087,f=-0.79) USER MOD Single : A 1 ASN N :NH3+ 138:sc= 0.0371 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -1.11 K(o=-1.1,f=-2.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 4.811 8.893 -9.161 1.00 0.00 N ATOM 2 CA ASN A 1 3.974 7.764 -8.660 1.00 0.00 C ATOM 3 C ASN A 1 4.456 7.324 -7.275 1.00 0.00 C ATOM 4 O ASN A 1 5.628 7.396 -6.963 1.00 0.00 O ATOM 5 CB ASN A 1 4.173 6.639 -9.677 1.00 0.00 C ATOM 6 CG ASN A 1 3.182 6.812 -10.830 1.00 0.00 C ATOM 7 OD1 ASN A 1 2.025 7.112 -10.614 1.00 0.00 O ATOM 8 ND2 ASN A 1 3.591 6.632 -12.056 1.00 0.00 N ATOM 0 H1 ASN A 1 5.022 8.748 -10.169 1.00 0.00 H new ATOM 0 H2 ASN A 1 4.295 9.788 -9.041 1.00 0.00 H new ATOM 0 H3 ASN A 1 5.700 8.931 -8.623 1.00 0.00 H new ATOM 0 HA ASN A 1 2.925 8.042 -8.560 1.00 0.00 H new ATOM 0 HB2 ASN A 1 5.195 6.654 -10.056 1.00 0.00 H new ATOM 0 HB3 ASN A 1 4.025 5.671 -9.198 1.00 0.00 H new ATOM 0 HD21 ASN A 1 2.939 6.743 -12.833 1.00 0.00 H new ATOM 0 HD22 ASN A 1 4.563 6.380 -12.238 1.00 0.00 H new ATOM 17 N ASP A 2 3.561 6.868 -6.443 1.00 0.00 N ATOM 18 CA ASP A 2 3.969 6.423 -5.079 1.00 0.00 C ATOM 19 C ASP A 2 3.036 5.314 -4.586 1.00 0.00 C ATOM 20 O ASP A 2 2.400 5.436 -3.559 1.00 0.00 O ATOM 21 CB ASP A 2 3.835 7.667 -4.201 1.00 0.00 C ATOM 22 CG ASP A 2 5.189 8.374 -4.109 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.561 9.025 -5.071 1.00 0.00 O ATOM 24 OD2 ASP A 2 5.830 8.251 -3.079 1.00 0.00 O ATOM 0 H ASP A 2 2.565 6.784 -6.648 1.00 0.00 H new ATOM 0 HA ASP A 2 4.981 6.019 -5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.088 8.342 -4.619 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.490 7.387 -3.206 1.00 0.00 H new ATOM 29 N ASP A 3 2.949 4.234 -5.313 1.00 0.00 N ATOM 30 CA ASP A 3 2.056 3.120 -4.887 1.00 0.00 C ATOM 31 C ASP A 3 2.710 2.319 -3.757 1.00 0.00 C ATOM 32 O ASP A 3 3.917 2.290 -3.623 1.00 0.00 O ATOM 33 CB ASP A 3 1.889 2.251 -6.133 1.00 0.00 C ATOM 34 CG ASP A 3 0.957 2.953 -7.123 1.00 0.00 C ATOM 35 OD1 ASP A 3 1.331 4.006 -7.613 1.00 0.00 O ATOM 36 OD2 ASP A 3 -0.114 2.426 -7.374 1.00 0.00 O ATOM 0 H ASP A 3 3.457 4.075 -6.183 1.00 0.00 H new ATOM 0 HA ASP A 3 1.099 3.479 -4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 3 2.859 2.070 -6.596 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.480 1.278 -5.859 1.00 0.00 H new ATOM 41 N CYS A 4 1.922 1.669 -2.945 1.00 0.00 N ATOM 42 CA CYS A 4 2.499 0.870 -1.826 1.00 0.00 C ATOM 43 C CYS A 4 3.286 -0.321 -2.380 1.00 0.00 C ATOM 44 O CYS A 4 3.176 -0.664 -3.540 1.00 0.00 O ATOM 45 CB CYS A 4 1.293 0.389 -1.020 1.00 0.00 C ATOM 46 SG CYS A 4 0.227 -0.621 -2.077 1.00 0.00 S ATOM 0 H CYS A 4 0.904 1.656 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 4 3.190 1.451 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.625 -0.191 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.736 1.243 -0.633 1.00 0.00 H new ATOM 51 N GLU A 5 4.082 -0.952 -1.560 1.00 0.00 N ATOM 52 CA GLU A 5 4.877 -2.118 -2.043 1.00 0.00 C ATOM 53 C GLU A 5 4.202 -3.430 -1.632 1.00 0.00 C ATOM 54 O GLU A 5 3.843 -4.242 -2.462 1.00 0.00 O ATOM 55 CB GLU A 5 6.237 -1.978 -1.359 1.00 0.00 C ATOM 56 CG GLU A 5 7.324 -2.579 -2.252 1.00 0.00 C ATOM 57 CD GLU A 5 8.686 -2.013 -1.847 1.00 0.00 C ATOM 58 OE1 GLU A 5 9.088 -2.238 -0.717 1.00 0.00 O ATOM 59 OE2 GLU A 5 9.304 -1.361 -2.673 1.00 0.00 O ATOM 0 H GLU A 5 4.216 -0.711 -0.578 1.00 0.00 H new ATOM 0 HA GLU A 5 4.965 -2.135 -3.129 1.00 0.00 H new ATOM 0 HB2 GLU A 5 6.451 -0.927 -1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.224 -2.484 -0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.327 -3.665 -2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.119 -2.349 -3.298 1.00 0.00 H new ATOM 66 N LEU A 6 4.031 -3.646 -0.355 1.00 0.00 N ATOM 67 CA LEU A 6 3.383 -4.908 0.107 1.00 0.00 C ATOM 68 C LEU A 6 2.404 -4.617 1.249 1.00 0.00 C ATOM 69 O LEU A 6 2.451 -5.241 2.291 1.00 0.00 O ATOM 70 CB LEU A 6 4.536 -5.781 0.606 1.00 0.00 C ATOM 71 CG LEU A 6 4.586 -7.076 -0.205 1.00 0.00 C ATOM 72 CD1 LEU A 6 5.920 -7.159 -0.950 1.00 0.00 C ATOM 73 CD2 LEU A 6 4.453 -8.273 0.739 1.00 0.00 C ATOM 0 H LEU A 6 4.311 -3.005 0.387 1.00 0.00 H new ATOM 0 HA LEU A 6 2.812 -5.392 -0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.480 -5.244 0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.403 -6.007 1.664 1.00 0.00 H new ATOM 0 HG LEU A 6 3.767 -7.088 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.957 -8.082 -1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.015 -6.306 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.739 -7.148 -0.231 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.488 -9.197 0.162 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.272 -8.262 1.458 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.503 -8.213 1.271 1.00 0.00 H new ATOM 85 N CYS A 7 1.519 -3.675 1.066 1.00 0.00 N ATOM 86 CA CYS A 7 0.547 -3.351 2.150 1.00 0.00 C ATOM 87 C CYS A 7 1.283 -3.243 3.487 1.00 0.00 C ATOM 88 O CYS A 7 0.949 -3.905 4.449 1.00 0.00 O ATOM 89 CB CYS A 7 -0.434 -4.524 2.170 1.00 0.00 C ATOM 90 SG CYS A 7 -2.087 -3.937 1.721 1.00 0.00 S ATOM 0 H CYS A 7 1.427 -3.118 0.217 1.00 0.00 H new ATOM 0 HA CYS A 7 0.037 -2.402 1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.109 -5.296 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.454 -4.978 3.161 1.00 0.00 H new ATOM 95 N VAL A 8 2.291 -2.419 3.546 1.00 0.00 N ATOM 96 CA VAL A 8 3.065 -2.272 4.812 1.00 0.00 C ATOM 97 C VAL A 8 2.310 -1.397 5.818 1.00 0.00 C ATOM 98 O VAL A 8 2.632 -1.371 6.989 1.00 0.00 O ATOM 99 CB VAL A 8 4.371 -1.597 4.394 1.00 0.00 C ATOM 100 CG1 VAL A 8 5.089 -1.058 5.634 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.267 -2.617 3.688 1.00 0.00 C ATOM 0 H VAL A 8 2.614 -1.839 2.771 1.00 0.00 H new ATOM 0 HA VAL A 8 3.230 -3.232 5.301 1.00 0.00 H new ATOM 0 HB VAL A 8 4.153 -0.772 3.715 1.00 0.00 H new ATOM 0 HG11 VAL A 8 6.020 -0.577 5.335 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.451 -0.332 6.137 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.308 -1.881 6.314 1.00 0.00 H new ATOM 0 HG21 VAL A 8 6.199 -2.137 3.389 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.485 -3.442 4.367 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.756 -3.000 2.804 1.00 0.00 H new ATOM 111 N ASN A 9 1.318 -0.672 5.379 1.00 0.00 N ATOM 112 CA ASN A 9 0.569 0.196 6.321 1.00 0.00 C ATOM 113 C ASN A 9 -0.864 0.398 5.827 1.00 0.00 C ATOM 114 O ASN A 9 -1.429 -0.443 5.155 1.00 0.00 O ATOM 115 CB ASN A 9 1.336 1.520 6.306 1.00 0.00 C ATOM 116 CG ASN A 9 1.152 2.239 7.642 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.013 1.610 8.672 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.147 3.543 7.665 1.00 0.00 N ATOM 0 H ASN A 9 0.997 -0.645 4.411 1.00 0.00 H new ATOM 0 HA ASN A 9 0.498 -0.230 7.322 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.395 1.336 6.124 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.978 2.149 5.491 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.026 4.037 8.549 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.264 4.069 6.799 1.00 0.00 H new ATOM 125 N VAL A 10 -1.447 1.512 6.152 1.00 0.00 N ATOM 126 CA VAL A 10 -2.841 1.796 5.707 1.00 0.00 C ATOM 127 C VAL A 10 -2.812 2.722 4.492 1.00 0.00 C ATOM 128 O VAL A 10 -3.743 3.458 4.233 1.00 0.00 O ATOM 129 CB VAL A 10 -3.508 2.490 6.895 1.00 0.00 C ATOM 130 CG1 VAL A 10 -5.015 2.585 6.650 1.00 0.00 C ATOM 131 CG2 VAL A 10 -3.249 1.685 8.170 1.00 0.00 C ATOM 0 H VAL A 10 -1.016 2.248 6.712 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.379 0.894 5.416 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.094 3.492 7.008 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -5.491 3.080 7.497 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.201 3.160 5.743 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.429 1.583 6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.725 2.181 9.016 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.662 0.683 8.058 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.175 1.618 8.346 1.00 0.00 H new ATOM 141 N ALA A 11 -1.743 2.692 3.751 1.00 0.00 N ATOM 142 CA ALA A 11 -1.636 3.571 2.555 1.00 0.00 C ATOM 143 C ALA A 11 -1.435 2.723 1.296 1.00 0.00 C ATOM 144 O ALA A 11 -0.779 3.132 0.358 1.00 0.00 O ATOM 145 CB ALA A 11 -0.410 4.445 2.824 1.00 0.00 C ATOM 0 H ALA A 11 -0.935 2.094 3.922 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.533 4.168 2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.258 5.126 1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.567 5.020 3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.470 3.812 2.941 1.00 0.00 H new ATOM 151 N CYS A 12 -1.995 1.544 1.270 1.00 0.00 N ATOM 152 CA CYS A 12 -1.838 0.668 0.073 1.00 0.00 C ATOM 153 C CYS A 12 -3.209 0.350 -0.532 1.00 0.00 C ATOM 154 O CYS A 12 -4.222 0.407 0.136 1.00 0.00 O ATOM 155 CB CYS A 12 -1.176 -0.605 0.601 1.00 0.00 C ATOM 156 SG CYS A 12 -0.847 -1.731 -0.777 1.00 0.00 S ATOM 0 H CYS A 12 -2.555 1.149 2.026 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.247 1.140 -0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.246 -0.358 1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.824 -1.088 1.332 1.00 0.00 H new ATOM 161 N THR A 13 -3.248 0.016 -1.793 1.00 0.00 N ATOM 162 CA THR A 13 -4.553 -0.305 -2.440 1.00 0.00 C ATOM 163 C THR A 13 -4.755 -1.821 -2.505 1.00 0.00 C ATOM 164 O THR A 13 -5.233 -2.352 -3.488 1.00 0.00 O ATOM 165 CB THR A 13 -4.452 0.281 -3.849 1.00 0.00 C ATOM 166 OG1 THR A 13 -3.406 -0.371 -4.556 1.00 0.00 O ATOM 167 CG2 THR A 13 -4.154 1.779 -3.760 1.00 0.00 C ATOM 0 H THR A 13 -2.433 -0.049 -2.403 1.00 0.00 H new ATOM 0 HA THR A 13 -5.398 0.104 -1.886 1.00 0.00 H new ATOM 0 HB THR A 13 -5.395 0.131 -4.375 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.340 0.002 -5.460 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.082 2.196 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.956 2.278 -3.217 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.211 1.932 -3.235 1.00 0.00 H new ATOM 175 N GLY A 14 -4.395 -2.522 -1.466 1.00 0.00 N ATOM 176 CA GLY A 14 -4.567 -4.002 -1.472 1.00 0.00 C ATOM 177 C GLY A 14 -4.766 -4.498 -0.038 1.00 0.00 C ATOM 178 O GLY A 14 -4.420 -5.613 0.297 1.00 0.00 O ATOM 0 H GLY A 14 -3.990 -2.135 -0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.425 -4.277 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.693 -4.479 -1.915 1.00 0.00 H new ATOM 182 N CYS A 15 -5.323 -3.678 0.812 1.00 0.00 N ATOM 183 CA CYS A 15 -5.544 -4.104 2.224 1.00 0.00 C ATOM 184 C CYS A 15 -7.022 -3.958 2.595 1.00 0.00 C ATOM 185 O CYS A 15 -7.362 -3.437 3.639 1.00 0.00 O ATOM 186 CB CYS A 15 -4.683 -3.158 3.063 1.00 0.00 C ATOM 187 SG CYS A 15 -3.112 -3.965 3.461 1.00 0.00 S ATOM 0 H CYS A 15 -5.634 -2.732 0.590 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.278 -5.148 2.387 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.501 -2.233 2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.208 -2.888 3.979 1.00 0.00 H new ATOM 192 N LEU A 16 -7.904 -4.413 1.747 1.00 0.00 N ATOM 193 CA LEU A 16 -9.359 -4.300 2.052 1.00 0.00 C ATOM 194 C LEU A 16 -10.058 -5.640 1.807 1.00 0.00 C ATOM 195 O LEU A 16 -9.635 -6.351 0.910 1.00 0.00 O ATOM 196 CB LEU A 16 -9.884 -3.237 1.086 1.00 0.00 C ATOM 197 CG LEU A 16 -9.179 -1.907 1.361 1.00 0.00 C ATOM 198 CD1 LEU A 16 -8.880 -1.203 0.036 1.00 0.00 C ATOM 199 CD2 LEU A 16 -10.082 -1.018 2.218 1.00 0.00 C ATOM 200 OXT LEU A 16 -11.003 -5.932 2.520 1.00 0.00 O ATOM 0 H LEU A 16 -7.680 -4.858 0.857 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.543 -4.033 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.709 -3.548 0.056 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.961 -3.122 1.205 1.00 0.00 H new ATOM 0 HG LEU A 16 -8.245 -2.095 1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.378 -0.256 0.233 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.236 -1.835 -0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.813 -1.016 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.580 -0.071 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.016 -0.831 1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.294 -1.518 3.163 1.00 0.00 H new TER 212 LEU A 16