USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 3 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 4 GLN : amide:sc= 0.983 K(o=0.98,f=-0.059) USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= -0.07 (180deg=-0.07) USER MOD Set 2.2: A 13 THR OG1 : rot 117:sc= 1.24 USER MOD Single : A 12 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -48:sc= 1.12 USER MOD Single : A 21 ASN : amide:sc= 0.293 K(o=0.29,f=-5.8!) USER MOD Single : A 22 GLN : amide:sc= 0.668 K(o=0.67,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.710 0.148 0.542 1.00 0.00 N ATOM 2 CA GLY A 1 1.822 0.018 -0.411 1.00 0.00 C ATOM 3 C GLY A 1 3.186 0.453 0.128 1.00 0.00 C ATOM 4 O GLY A 1 3.277 1.091 1.183 1.00 0.00 O ATOM 0 H3 GLY A 1 -0.172 -0.169 0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.888 -1.022 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.593 0.609 -1.298 1.00 0.00 H new ATOM 8 N LEU A 2 4.249 0.079 -0.593 1.00 0.00 N ATOM 9 CA LEU A 2 5.644 0.246 -0.181 1.00 0.00 C ATOM 10 C LEU A 2 6.653 0.228 -1.350 1.00 0.00 C ATOM 11 O LEU A 2 7.549 1.071 -1.366 1.00 0.00 O ATOM 12 CB LEU A 2 5.956 -0.849 0.872 1.00 0.00 C ATOM 13 CG LEU A 2 7.137 -0.633 1.842 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.511 -0.908 1.233 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.145 0.762 2.470 1.00 0.00 C ATOM 0 H LEU A 2 4.157 -0.362 -1.508 1.00 0.00 H new ATOM 0 HA LEU A 2 5.762 1.241 0.249 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.058 -0.995 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.136 -1.781 0.336 1.00 0.00 H new ATOM 0 HG LEU A 2 6.962 -1.378 2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.283 -0.732 1.982 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.560 -1.944 0.898 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.672 -0.244 0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.998 0.854 3.142 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.219 1.514 1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.223 0.914 3.031 1.00 0.00 H new ATOM 27 N SER A 3 6.590 -0.751 -2.272 1.00 0.00 N ATOM 28 CA SER A 3 7.710 -1.027 -3.212 1.00 0.00 C ATOM 29 C SER A 3 7.453 -1.906 -4.455 1.00 0.00 C ATOM 30 O SER A 3 8.360 -2.038 -5.276 1.00 0.00 O ATOM 31 CB SER A 3 8.862 -1.682 -2.430 1.00 0.00 C ATOM 32 OG SER A 3 8.411 -2.830 -1.731 1.00 0.00 O ATOM 0 H SER A 3 5.784 -1.364 -2.391 1.00 0.00 H new ATOM 0 HA SER A 3 7.918 -0.038 -3.621 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.661 -1.960 -3.117 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.283 -0.964 -1.726 1.00 0.00 H new ATOM 0 HG SER A 3 9.160 -3.231 -1.243 1.00 0.00 H new ATOM 38 N GLN A 4 6.285 -2.537 -4.595 1.00 0.00 N ATOM 39 CA GLN A 4 6.006 -3.587 -5.594 1.00 0.00 C ATOM 40 C GLN A 4 5.488 -3.072 -6.959 1.00 0.00 C ATOM 41 O GLN A 4 5.682 -1.906 -7.296 1.00 0.00 O ATOM 42 CB GLN A 4 5.084 -4.625 -4.924 1.00 0.00 C ATOM 43 CG GLN A 4 5.764 -5.999 -4.783 1.00 0.00 C ATOM 44 CD GLN A 4 7.059 -5.923 -3.980 1.00 0.00 C ATOM 45 OE1 GLN A 4 8.146 -6.190 -4.467 1.00 0.00 O ATOM 46 NE2 GLN A 4 6.994 -5.523 -2.733 1.00 0.00 N ATOM 0 H GLN A 4 5.481 -2.330 -4.003 1.00 0.00 H new ATOM 0 HA GLN A 4 6.946 -4.056 -5.885 1.00 0.00 H new ATOM 0 HB2 GLN A 4 4.789 -4.264 -3.939 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.172 -4.731 -5.511 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.078 -6.694 -4.298 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.976 -6.401 -5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.091 -5.297 -2.316 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.847 -5.437 -2.180 1.00 0.00 H new ATOM 55 N GLY A 5 4.880 -3.942 -7.785 1.00 0.00 N ATOM 56 CA GLY A 5 4.419 -3.602 -9.143 1.00 0.00 C ATOM 57 C GLY A 5 2.911 -3.741 -9.397 1.00 0.00 C ATOM 58 O GLY A 5 2.368 -3.001 -10.217 1.00 0.00 O ATOM 0 H GLY A 5 4.693 -4.911 -7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.710 -2.574 -9.357 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.947 -4.237 -9.854 1.00 0.00 H new ATOM 62 N VAL A 6 2.233 -4.684 -8.735 1.00 0.00 N ATOM 63 CA VAL A 6 0.785 -4.968 -8.884 1.00 0.00 C ATOM 64 C VAL A 6 0.110 -5.359 -7.554 1.00 0.00 C ATOM 65 O VAL A 6 -1.112 -5.459 -7.475 1.00 0.00 O ATOM 66 CB VAL A 6 0.528 -6.098 -9.919 1.00 0.00 C ATOM 67 CG1 VAL A 6 -0.826 -5.901 -10.621 1.00 0.00 C ATOM 68 CG2 VAL A 6 1.572 -6.218 -11.043 1.00 0.00 C ATOM 0 H VAL A 6 2.684 -5.296 -8.055 1.00 0.00 H new ATOM 0 HA VAL A 6 0.344 -4.035 -9.235 1.00 0.00 H new ATOM 0 HB VAL A 6 0.571 -7.003 -9.313 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.983 -6.704 -11.341 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.625 -5.916 -9.880 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.831 -4.943 -11.140 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.297 -7.036 -11.709 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.607 -5.287 -11.608 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.552 -6.416 -10.609 1.00 0.00 H new ATOM 78 N GLU A 7 0.900 -5.618 -6.514 1.00 0.00 N ATOM 79 CA GLU A 7 0.538 -6.345 -5.294 1.00 0.00 C ATOM 80 C GLU A 7 -0.282 -5.462 -4.321 1.00 0.00 C ATOM 81 O GLU A 7 0.293 -4.607 -3.646 1.00 0.00 O ATOM 82 CB GLU A 7 1.832 -6.881 -4.649 1.00 0.00 C ATOM 83 CG GLU A 7 2.540 -7.988 -5.467 1.00 0.00 C ATOM 84 CD GLU A 7 2.977 -7.581 -6.891 1.00 0.00 C ATOM 85 OE1 GLU A 7 3.573 -6.487 -7.059 1.00 0.00 O ATOM 86 OE2 GLU A 7 2.644 -8.320 -7.840 1.00 0.00 O ATOM 0 H GLU A 7 1.871 -5.307 -6.498 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.112 -7.184 -5.544 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.524 -6.051 -4.507 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.596 -7.272 -3.659 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.420 -8.317 -4.915 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.871 -8.845 -5.541 1.00 0.00 H new ATOM 93 N PRO A 8 -1.620 -5.613 -4.247 1.00 0.00 N ATOM 94 CA PRO A 8 -2.525 -4.554 -3.791 1.00 0.00 C ATOM 95 C PRO A 8 -2.387 -4.196 -2.303 1.00 0.00 C ATOM 96 O PRO A 8 -2.720 -4.985 -1.418 1.00 0.00 O ATOM 97 CB PRO A 8 -3.936 -5.036 -4.147 1.00 0.00 C ATOM 98 CG PRO A 8 -3.798 -6.557 -4.167 1.00 0.00 C ATOM 99 CD PRO A 8 -2.389 -6.756 -4.717 1.00 0.00 C ATOM 0 HA PRO A 8 -2.276 -3.616 -4.287 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.670 -4.709 -3.410 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.260 -4.650 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.909 -6.987 -3.172 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.551 -7.024 -4.802 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.958 -7.692 -4.361 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.396 -6.802 -5.806 1.00 0.00 H new ATOM 107 N ASP A 9 -1.938 -2.969 -2.037 1.00 0.00 N ATOM 108 CA ASP A 9 -1.765 -2.379 -0.704 1.00 0.00 C ATOM 109 C ASP A 9 -3.078 -2.175 0.071 1.00 0.00 C ATOM 110 O ASP A 9 -3.673 -1.097 0.106 1.00 0.00 O ATOM 111 CB ASP A 9 -0.940 -1.095 -0.842 1.00 0.00 C ATOM 112 CG ASP A 9 -0.474 -0.471 0.485 1.00 0.00 C ATOM 113 OD1 ASP A 9 -0.942 -0.958 1.538 1.00 0.00 O ATOM 0 H ASP A 9 -1.671 -2.325 -2.781 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.222 -3.092 -0.084 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.063 -1.309 -1.452 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.533 -0.358 -1.384 1.00 0.00 H new ATOM 118 N ILE A 10 -3.482 -3.235 0.769 1.00 0.00 N ATOM 119 CA ILE A 10 -4.551 -3.290 1.776 1.00 0.00 C ATOM 120 C ILE A 10 -4.299 -2.403 3.021 1.00 0.00 C ATOM 121 O ILE A 10 -5.180 -2.284 3.871 1.00 0.00 O ATOM 122 CB ILE A 10 -4.824 -4.784 2.087 1.00 0.00 C ATOM 123 CG1 ILE A 10 -6.171 -5.060 2.803 1.00 0.00 C ATOM 124 CG2 ILE A 10 -3.617 -5.490 2.732 1.00 0.00 C ATOM 125 CD1 ILE A 10 -6.137 -5.343 4.314 1.00 0.00 C ATOM 0 H ILE A 10 -3.042 -4.146 0.639 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.458 -2.841 1.371 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.955 -5.253 1.112 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.820 -4.200 2.638 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.642 -5.913 2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.867 -6.533 2.927 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.763 -5.442 2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.365 -4.996 3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.151 -5.517 4.675 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.527 -6.226 4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.709 -4.487 4.835 1.00 0.00 H new ATOM 137 N GLY A 11 -3.144 -1.734 3.128 1.00 0.00 N ATOM 138 CA GLY A 11 -2.853 -0.676 4.106 1.00 0.00 C ATOM 139 C GLY A 11 -2.929 0.754 3.555 1.00 0.00 C ATOM 140 O GLY A 11 -2.866 1.705 4.333 1.00 0.00 O ATOM 0 H GLY A 11 -2.354 -1.922 2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.553 -0.767 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.855 -0.841 4.511 1.00 0.00 H new ATOM 144 N GLN A 12 -3.103 0.915 2.239 1.00 0.00 N ATOM 145 CA GLN A 12 -3.368 2.154 1.494 1.00 0.00 C ATOM 146 C GLN A 12 -2.393 3.335 1.733 1.00 0.00 C ATOM 147 O GLN A 12 -2.733 4.480 1.431 1.00 0.00 O ATOM 148 CB GLN A 12 -4.856 2.529 1.672 1.00 0.00 C ATOM 149 CG GLN A 12 -5.435 3.338 0.491 1.00 0.00 C ATOM 150 CD GLN A 12 -6.071 4.656 0.924 1.00 0.00 C ATOM 151 OE1 GLN A 12 -7.276 4.852 0.879 1.00 0.00 O ATOM 152 NE2 GLN A 12 -5.287 5.620 1.346 1.00 0.00 N ATOM 0 H GLN A 12 -3.058 0.112 1.611 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.160 1.936 0.446 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.439 1.617 1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.969 3.108 2.588 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.640 3.543 -0.226 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.181 2.733 -0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.278 5.475 1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.686 6.515 1.630 1.00 0.00 H new ATOM 161 N THR A 13 -1.179 3.100 2.243 1.00 0.00 N ATOM 162 CA THR A 13 -0.077 4.088 2.242 1.00 0.00 C ATOM 163 C THR A 13 0.279 4.523 0.822 1.00 0.00 C ATOM 164 O THR A 13 0.242 5.711 0.506 1.00 0.00 O ATOM 165 CB THR A 13 1.187 3.535 2.928 1.00 0.00 C ATOM 166 OG1 THR A 13 1.284 2.137 2.749 1.00 0.00 O ATOM 167 CG2 THR A 13 1.140 3.806 4.427 1.00 0.00 C ATOM 0 H THR A 13 -0.924 2.211 2.674 1.00 0.00 H new ATOM 0 HA THR A 13 -0.436 4.950 2.804 1.00 0.00 H new ATOM 0 HB THR A 13 2.046 4.032 2.476 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.089 1.929 2.231 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.040 3.409 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.083 4.881 4.601 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.263 3.322 4.857 1.00 0.00 H new ATOM 175 N TYR A 14 0.577 3.540 -0.025 1.00 0.00 N ATOM 176 CA TYR A 14 0.679 3.628 -1.483 1.00 0.00 C ATOM 177 C TYR A 14 -0.195 2.500 -2.084 1.00 0.00 C ATOM 178 O TYR A 14 -1.253 2.212 -1.520 1.00 0.00 O ATOM 179 CB TYR A 14 2.157 3.576 -1.904 1.00 0.00 C ATOM 180 CG TYR A 14 3.140 4.526 -1.238 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.851 5.895 -1.074 1.00 0.00 C ATOM 182 CD2 TYR A 14 4.385 4.022 -0.810 1.00 0.00 C ATOM 183 CE1 TYR A 14 3.786 6.746 -0.452 1.00 0.00 C ATOM 184 CE2 TYR A 14 5.325 4.866 -0.191 1.00 0.00 C ATOM 185 CZ TYR A 14 5.021 6.232 -0.006 1.00 0.00 C ATOM 186 OH TYR A 14 5.925 7.049 0.596 1.00 0.00 O ATOM 0 H TYR A 14 0.767 2.596 0.311 1.00 0.00 H new ATOM 0 HA TYR A 14 0.302 4.576 -1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.513 2.560 -1.735 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.201 3.755 -2.978 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.911 6.293 -1.426 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.619 2.978 -0.959 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.557 7.793 -0.317 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.274 4.471 0.141 1.00 0.00 H new ATOM 0 HH TYR A 14 6.720 6.532 0.842 1.00 0.00 H new ATOM 196 N PHE A 15 0.200 1.842 -3.184 1.00 0.00 N ATOM 197 CA PHE A 15 -0.651 0.887 -3.922 1.00 0.00 C ATOM 198 C PHE A 15 -0.101 -0.552 -4.010 1.00 0.00 C ATOM 199 O PHE A 15 -0.833 -1.462 -4.393 1.00 0.00 O ATOM 200 CB PHE A 15 -0.902 1.450 -5.330 1.00 0.00 C ATOM 201 CG PHE A 15 -1.313 2.912 -5.348 1.00 0.00 C ATOM 202 CD1 PHE A 15 -2.628 3.283 -5.011 1.00 0.00 C ATOM 203 CD2 PHE A 15 -0.357 3.906 -5.631 1.00 0.00 C ATOM 204 CE1 PHE A 15 -2.989 4.642 -4.967 1.00 0.00 C ATOM 205 CE2 PHE A 15 -0.717 5.265 -5.587 1.00 0.00 C ATOM 206 CZ PHE A 15 -2.033 5.633 -5.255 1.00 0.00 C ATOM 0 H PHE A 15 1.127 1.957 -3.593 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.576 0.790 -3.353 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.004 1.331 -5.924 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.680 0.859 -5.813 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.361 2.523 -4.786 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.655 3.624 -5.882 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.000 4.924 -4.712 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.017 6.026 -5.808 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.310 6.676 -5.221 1.00 0.00 H new ATOM 216 N GLU A 16 1.156 -0.768 -3.622 1.00 0.00 N ATOM 217 CA GLU A 16 2.034 -1.865 -4.049 1.00 0.00 C ATOM 218 C GLU A 16 2.892 -2.431 -2.883 1.00 0.00 C ATOM 219 O GLU A 16 4.035 -2.031 -2.648 1.00 0.00 O ATOM 220 CB GLU A 16 2.828 -1.384 -5.287 1.00 0.00 C ATOM 221 CG GLU A 16 3.798 -0.182 -5.166 1.00 0.00 C ATOM 222 CD GLU A 16 3.237 0.987 -4.357 1.00 0.00 C ATOM 223 OE1 GLU A 16 2.530 1.860 -4.907 1.00 0.00 O ATOM 224 OE2 GLU A 16 3.356 0.920 -3.114 1.00 0.00 O ATOM 0 H GLU A 16 1.620 -0.145 -2.961 1.00 0.00 H new ATOM 0 HA GLU A 16 1.449 -2.734 -4.351 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.407 -2.233 -5.650 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.102 -1.138 -6.062 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.725 -0.521 -4.702 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.052 0.170 -6.166 1.00 0.00 H new ATOM 231 N GLU A 17 2.306 -3.323 -2.076 1.00 0.00 N ATOM 232 CA GLU A 17 2.806 -3.757 -0.752 1.00 0.00 C ATOM 233 C GLU A 17 3.891 -4.863 -0.776 1.00 0.00 C ATOM 234 O GLU A 17 4.331 -5.333 -1.819 1.00 0.00 O ATOM 235 CB GLU A 17 1.609 -4.154 0.145 1.00 0.00 C ATOM 236 CG GLU A 17 1.571 -3.416 1.499 1.00 0.00 C ATOM 237 CD GLU A 17 2.751 -3.815 2.384 1.00 0.00 C ATOM 238 OE1 GLU A 17 3.854 -3.235 2.228 1.00 0.00 O ATOM 239 OE2 GLU A 17 2.697 -4.890 3.015 1.00 0.00 O ATOM 0 H GLU A 17 1.434 -3.786 -2.332 1.00 0.00 H new ATOM 0 HA GLU A 17 3.328 -2.897 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.682 -3.954 -0.393 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.645 -5.228 0.328 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.589 -2.339 1.329 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.636 -3.642 2.012 1.00 0.00 H new ATOM 246 N SER A 18 4.391 -5.244 0.402 1.00 0.00 N ATOM 247 CA SER A 18 5.664 -5.927 0.636 1.00 0.00 C ATOM 248 C SER A 18 5.691 -6.878 1.843 1.00 0.00 C ATOM 249 O SER A 18 6.571 -7.738 1.893 1.00 0.00 O ATOM 250 CB SER A 18 6.735 -4.850 0.834 1.00 0.00 C ATOM 251 OG SER A 18 6.446 -4.018 1.948 1.00 0.00 O ATOM 0 H SER A 18 3.886 -5.073 1.271 1.00 0.00 H new ATOM 0 HA SER A 18 5.840 -6.561 -0.233 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.706 -5.325 0.977 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.808 -4.240 -0.066 1.00 0.00 H new ATOM 0 HG SER A 18 5.514 -3.718 1.899 1.00 0.00 H new ATOM 257 N ARG A 19 4.755 -6.768 2.804 1.00 0.00 N ATOM 258 CA ARG A 19 4.673 -7.645 3.985 1.00 0.00 C ATOM 259 C ARG A 19 3.250 -8.031 4.410 1.00 0.00 C ATOM 260 O ARG A 19 2.964 -9.225 4.455 1.00 0.00 O ATOM 261 CB ARG A 19 5.545 -7.115 5.148 1.00 0.00 C ATOM 262 CG ARG A 19 5.192 -5.778 5.832 1.00 0.00 C ATOM 263 CD ARG A 19 5.485 -4.519 5.009 1.00 0.00 C ATOM 264 NE ARG A 19 5.385 -3.325 5.860 1.00 0.00 N ATOM 265 CZ ARG A 19 5.118 -2.079 5.532 1.00 0.00 C ATOM 266 NH1 ARG A 19 4.757 -1.703 4.340 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.225 -1.157 6.436 1.00 0.00 N ATOM 0 H ARG A 19 4.024 -6.057 2.781 1.00 0.00 H new ATOM 0 HA ARG A 19 5.100 -8.597 3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.553 -7.882 5.922 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.565 -7.028 4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.132 -5.788 6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.742 -5.714 6.771 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.483 -4.583 4.575 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.781 -4.445 4.180 1.00 0.00 H new ATOM 0 HE ARG A 19 5.547 -3.486 6.854 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.667 -2.392 3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.564 -0.719 4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.512 -1.403 7.383 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.022 -0.186 6.200 1.00 0.00 H new ATOM 281 N ILE A 20 2.385 -7.068 4.739 1.00 0.00 N ATOM 282 CA ILE A 20 1.007 -7.269 5.237 1.00 0.00 C ATOM 283 C ILE A 20 0.096 -6.043 5.056 1.00 0.00 C ATOM 284 O ILE A 20 -1.096 -6.209 4.789 1.00 0.00 O ATOM 285 CB ILE A 20 0.959 -7.658 6.746 1.00 0.00 C ATOM 286 CG1 ILE A 20 1.920 -6.844 7.647 1.00 0.00 C ATOM 287 CG2 ILE A 20 1.175 -9.167 6.959 1.00 0.00 C ATOM 288 CD1 ILE A 20 1.578 -6.921 9.139 1.00 0.00 C ATOM 0 H ILE A 20 2.630 -6.081 4.665 1.00 0.00 H new ATOM 0 HA ILE A 20 0.637 -8.089 4.621 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.051 -7.396 7.062 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.938 -7.205 7.497 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.902 -5.801 7.333 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.134 -9.394 8.024 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.395 -9.723 6.439 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.150 -9.454 6.564 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.294 -6.327 9.707 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.573 -6.532 9.302 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.624 -7.959 9.470 1.00 0.00 H new ATOM 300 N ASN A 21 0.602 -4.834 5.308 1.00 0.00 N ATOM 301 CA ASN A 21 -0.186 -3.614 5.493 1.00 0.00 C ATOM 302 C ASN A 21 0.728 -2.369 5.514 1.00 0.00 C ATOM 303 O ASN A 21 1.840 -2.409 4.989 1.00 0.00 O ATOM 304 CB ASN A 21 -1.034 -3.752 6.781 1.00 0.00 C ATOM 305 CG ASN A 21 -2.346 -3.020 6.616 1.00 0.00 C ATOM 306 OD1 ASN A 21 -2.479 -1.846 6.903 1.00 0.00 O ATOM 307 ND2 ASN A 21 -3.319 -3.665 6.020 1.00 0.00 N ATOM 0 H ASN A 21 1.606 -4.672 5.392 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.867 -3.478 4.652 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.220 -4.805 6.993 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.486 -3.347 7.632 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.189 -3.182 5.796 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.206 -4.650 5.780 1.00 0.00 H new ATOM 314 N GLN A 22 0.273 -1.255 6.098 1.00 0.00 N ATOM 315 CA GLN A 22 1.137 -0.102 6.369 1.00 0.00 C ATOM 316 C GLN A 22 2.185 -0.351 7.475 1.00 0.00 C ATOM 317 O GLN A 22 3.188 0.364 7.493 1.00 0.00 O ATOM 318 CB GLN A 22 0.286 1.151 6.626 1.00 0.00 C ATOM 319 CG GLN A 22 -0.633 1.116 7.857 1.00 0.00 C ATOM 320 CD GLN A 22 -1.476 2.387 7.957 1.00 0.00 C ATOM 321 OE1 GLN A 22 -1.384 3.173 8.887 1.00 0.00 O ATOM 322 NE2 GLN A 22 -2.324 2.683 6.995 1.00 0.00 N ATOM 0 H GLN A 22 -0.695 -1.128 6.393 1.00 0.00 H new ATOM 0 HA GLN A 22 1.733 0.068 5.472 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.957 2.004 6.725 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.330 1.331 5.745 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.288 0.246 7.800 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.032 1.004 8.759 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.432 2.054 6.199 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.873 3.541 7.045 1.00 0.00 H new ATOM 331 N ASP A 23 1.981 -1.371 8.323 1.00 0.00 N ATOM 332 CA ASP A 23 2.851 -1.919 9.388 1.00 0.00 C ATOM 333 C ASP A 23 4.145 -2.590 8.885 1.00 0.00 C ATOM 334 O ASP A 23 4.088 -3.672 8.260 1.00 0.00 O ATOM 335 CB ASP A 23 2.027 -2.932 10.220 1.00 0.00 C ATOM 336 CG ASP A 23 0.683 -2.407 10.754 1.00 0.00 C ATOM 337 OD1 ASP A 23 -0.245 -2.259 9.921 1.00 0.00 O ATOM 338 OD2 ASP A 23 0.573 -2.206 11.986 1.00 0.00 O ATOM 339 OXT ASP A 23 5.229 -1.982 9.032 1.00 0.00 O ATOM 0 H ASP A 23 1.106 -1.893 8.278 1.00 0.00 H new ATOM 0 HA ASP A 23 3.182 -1.071 9.987 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.836 -3.812 9.605 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.632 -3.259 11.066 1.00 0.00 H new TER 344 ASP A 23