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 H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.105 (180deg=-0.105) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc=-0.00303 X(o=-0.003,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 103:sc= 1.2 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 11:sc= 0.583 USER MOD Single : A 21 ASN : amide:sc=-0.00293 K(o=-0.0029,f=-1.6) USER MOD Single : A 22 GLN : amide:sc= 0.697 K(o=0.7,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.426 21.564 26.067 1.00 0.00 N ATOM 2 CA GLY A 1 20.580 21.237 25.254 1.00 0.00 C ATOM 3 C GLY A 1 21.334 22.329 24.508 1.00 0.00 C ATOM 4 O GLY A 1 20.813 23.435 24.381 1.00 0.00 O ATOM 0 H2 GLY A 1 19.046 20.696 26.495 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.298 20.735 25.902 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.255 20.507 24.513 1.00 0.00 H new ATOM 8 N LEU A 2 22.491 22.043 23.905 1.00 0.00 N ATOM 9 CA LEU A 2 23.402 23.024 23.349 1.00 0.00 C ATOM 10 C LEU A 2 23.697 22.908 21.860 1.00 0.00 C ATOM 11 O LEU A 2 23.969 23.958 21.285 1.00 0.00 O ATOM 12 CB LEU A 2 24.726 23.001 24.107 1.00 0.00 C ATOM 13 CG LEU A 2 24.617 23.638 25.488 1.00 0.00 C ATOM 14 CD1 LEU A 2 25.840 23.266 26.323 1.00 0.00 C ATOM 15 CD2 LEU A 2 24.476 25.157 25.457 1.00 0.00 C ATOM 0 H LEU A 2 22.823 21.085 23.791 1.00 0.00 H new ATOM 0 HA LEU A 2 22.870 23.968 23.469 1.00 0.00 H new ATOM 0 HB2 LEU A 2 25.064 21.970 24.211 1.00 0.00 H new ATOM 0 HB3 LEU A 2 25.483 23.527 23.526 1.00 0.00 H new ATOM 0 HG LEU A 2 23.702 23.246 25.933 1.00 0.00 H new ATOM 0 HD11 LEU A 2 25.760 23.723 27.310 1.00 0.00 H new ATOM 0 HD12 LEU A 2 25.893 22.182 26.428 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.742 23.627 25.828 1.00 0.00 H new ATOM 0 HD21 LEU A 2 24.404 25.537 26.476 1.00 0.00 H new ATOM 0 HD22 LEU A 2 25.347 25.593 24.968 1.00 0.00 H new ATOM 0 HD23 LEU A 2 23.576 25.428 24.905 1.00 0.00 H new ATOM 27 N SER A 3 23.849 21.702 21.307 1.00 0.00 N ATOM 28 CA SER A 3 24.344 21.391 19.981 1.00 0.00 C ATOM 29 C SER A 3 23.532 20.259 19.368 1.00 0.00 C ATOM 30 O SER A 3 22.528 19.856 19.952 1.00 0.00 O ATOM 31 CB SER A 3 25.828 21.040 20.024 1.00 0.00 C ATOM 32 OG SER A 3 26.614 22.207 20.105 1.00 0.00 O ATOM 0 H SER A 3 23.607 20.856 21.824 1.00 0.00 H new ATOM 0 HA SER A 3 24.230 22.274 19.352 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.030 20.399 20.882 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.099 20.474 19.133 1.00 0.00 H new ATOM 0 HG SER A 3 27.562 21.961 20.133 1.00 0.00 H new ATOM 38 N GLN A 4 23.832 19.859 18.131 1.00 0.00 N ATOM 39 CA GLN A 4 23.009 18.980 17.326 1.00 0.00 C ATOM 40 C GLN A 4 23.067 17.523 17.761 1.00 0.00 C ATOM 41 O GLN A 4 24.062 17.134 18.369 1.00 0.00 O ATOM 42 CB GLN A 4 23.488 19.052 15.879 1.00 0.00 C ATOM 43 CG GLN A 4 24.925 18.583 15.667 1.00 0.00 C ATOM 44 CD GLN A 4 25.367 18.742 14.220 1.00 0.00 C ATOM 45 OE1 GLN A 4 24.911 18.130 13.256 1.00 0.00 O ATOM 46 NE2 GLN A 4 26.447 19.512 14.063 1.00 0.00 N ATOM 0 H GLN A 4 24.685 20.153 17.654 1.00 0.00 H new ATOM 0 HA GLN A 4 21.980 19.319 17.445 1.00 0.00 H new ATOM 0 HB2 GLN A 4 22.826 18.447 15.259 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.399 20.081 15.530 1.00 0.00 H new ATOM 0 HG2 GLN A 4 25.592 19.152 16.315 1.00 0.00 H new ATOM 0 HG3 GLN A 4 25.012 17.537 15.960 1.00 0.00 H new ATOM 0 HE21 GLN A 4 26.830 20.022 14.859 1.00 0.00 H new ATOM 0 HE22 GLN A 4 26.889 19.590 13.147 1.00 0.00 H new ATOM 55 N GLY A 5 22.040 16.733 17.436 1.00 0.00 N ATOM 56 CA GLY A 5 21.961 15.392 17.978 1.00 0.00 C ATOM 57 C GLY A 5 20.594 14.733 17.851 1.00 0.00 C ATOM 58 O GLY A 5 19.889 14.890 16.857 1.00 0.00 O ATOM 0 H GLY A 5 21.275 16.997 16.816 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.698 14.767 17.474 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.237 15.424 19.032 1.00 0.00 H new ATOM 62 N VAL A 6 20.325 13.811 18.778 1.00 0.00 N ATOM 63 CA VAL A 6 19.345 12.757 18.949 1.00 0.00 C ATOM 64 C VAL A 6 18.468 12.862 20.188 1.00 0.00 C ATOM 65 O VAL A 6 17.428 12.208 20.224 1.00 0.00 O ATOM 66 CB VAL A 6 19.959 11.360 18.908 1.00 0.00 C ATOM 67 CG1 VAL A 6 20.719 11.173 17.598 1.00 0.00 C ATOM 68 CG2 VAL A 6 20.837 10.925 20.078 1.00 0.00 C ATOM 0 H VAL A 6 20.933 13.800 19.597 1.00 0.00 H new ATOM 0 HA VAL A 6 18.698 12.910 18.086 1.00 0.00 H new ATOM 0 HB VAL A 6 19.092 10.704 18.992 1.00 0.00 H new ATOM 0 HG11 VAL A 6 21.157 10.175 17.571 1.00 0.00 H new ATOM 0 HG12 VAL A 6 20.033 11.292 16.759 1.00 0.00 H new ATOM 0 HG13 VAL A 6 21.511 11.919 17.527 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.199 9.912 19.904 1.00 0.00 H new ATOM 0 HG22 VAL A 6 21.686 11.603 20.168 1.00 0.00 H new ATOM 0 HG23 VAL A 6 20.254 10.949 20.999 1.00 0.00 H new ATOM 78 N GLU A 7 18.722 13.767 21.136 1.00 0.00 N ATOM 79 CA GLU A 7 17.925 14.128 22.292 1.00 0.00 C ATOM 80 C GLU A 7 17.673 15.623 22.421 1.00 0.00 C ATOM 81 O GLU A 7 18.503 16.216 23.106 1.00 0.00 O ATOM 82 CB GLU A 7 18.500 13.512 23.565 1.00 0.00 C ATOM 83 CG GLU A 7 17.562 13.495 24.768 1.00 0.00 C ATOM 84 CD GLU A 7 17.968 12.481 25.828 1.00 0.00 C ATOM 85 OE1 GLU A 7 18.722 12.797 26.774 1.00 0.00 O ATOM 86 OE2 GLU A 7 17.493 11.326 25.818 1.00 0.00 O1- ATOM 0 H GLU A 7 19.581 14.316 21.101 1.00 0.00 H new ATOM 0 HA GLU A 7 16.936 13.699 22.134 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.802 12.488 23.348 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.402 14.060 23.837 1.00 0.00 H new ATOM 0 HG2 GLU A 7 17.537 14.489 25.215 1.00 0.00 H new ATOM 0 HG3 GLU A 7 16.550 13.272 24.429 1.00 0.00 H new ATOM 93 N PRO A 8 16.619 16.201 21.840 1.00 0.00 N ATOM 94 CA PRO A 8 16.381 17.629 21.902 1.00 0.00 C ATOM 95 C PRO A 8 15.909 18.040 23.289 1.00 0.00 C ATOM 96 O PRO A 8 14.728 18.005 23.628 1.00 0.00 O ATOM 97 CB PRO A 8 15.436 18.056 20.782 1.00 0.00 C ATOM 98 CG PRO A 8 14.900 16.728 20.253 1.00 0.00 C ATOM 99 CD PRO A 8 15.839 15.635 20.757 1.00 0.00 C ATOM 0 HA PRO A 8 17.317 18.162 21.737 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.634 18.695 21.153 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.958 18.617 20.007 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.883 16.555 20.605 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.864 16.733 19.164 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.272 14.771 21.103 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.490 15.288 19.955 1.00 0.00 H new ATOM 107 N ASP A 9 16.861 18.549 24.075 1.00 0.00 N ATOM 108 CA ASP A 9 16.665 19.253 25.327 1.00 0.00 C ATOM 109 C ASP A 9 15.847 20.526 25.170 1.00 0.00 C ATOM 110 O ASP A 9 14.774 20.628 25.761 1.00 0.00 O ATOM 111 CB ASP A 9 18.099 19.452 25.810 1.00 0.00 C ATOM 112 CG ASP A 9 18.383 20.813 26.428 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.684 21.144 27.411 1.00 0.00 O ATOM 0 H ASP A 9 17.848 18.471 23.831 1.00 0.00 H new ATOM 0 HA ASP A 9 16.062 18.713 26.057 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.330 18.680 26.544 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.775 19.303 24.968 1.00 0.00 H new ATOM 118 N ILE A 10 16.306 21.475 24.350 1.00 0.00 N ATOM 119 CA ILE A 10 15.595 22.593 23.763 1.00 0.00 C ATOM 120 C ILE A 10 15.079 22.046 22.440 1.00 0.00 C ATOM 121 O ILE A 10 15.776 21.302 21.754 1.00 0.00 O ATOM 122 CB ILE A 10 16.433 23.854 23.572 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.047 24.146 24.937 1.00 0.00 C ATOM 124 CG2 ILE A 10 15.635 25.073 23.115 1.00 0.00 C ATOM 125 CD1 ILE A 10 17.667 25.525 25.145 1.00 0.00 C ATOM 0 H ILE A 10 17.283 21.471 24.057 1.00 0.00 H new ATOM 0 HA ILE A 10 14.804 22.937 24.429 1.00 0.00 H new ATOM 0 HB ILE A 10 17.164 23.675 22.784 1.00 0.00 H new ATOM 0 HG12 ILE A 10 16.273 24.007 25.692 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.816 23.398 25.128 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.305 25.926 23.003 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.159 24.858 22.158 1.00 0.00 H new ATOM 0 HG23 ILE A 10 14.871 25.307 23.857 1.00 0.00 H new ATOM 0 HD11 ILE A 10 18.065 25.596 26.157 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.473 25.673 24.427 1.00 0.00 H new ATOM 0 HD13 ILE A 10 16.906 26.292 25.000 1.00 0.00 H new ATOM 137 N GLY A 11 13.869 22.404 22.004 1.00 0.00 N ATOM 138 CA GLY A 11 13.396 22.163 20.655 1.00 0.00 C ATOM 139 C GLY A 11 14.381 22.575 19.570 1.00 0.00 C ATOM 140 O GLY A 11 14.438 21.930 18.525 1.00 0.00 O ATOM 0 H GLY A 11 13.185 22.877 22.595 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.172 21.102 20.544 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.461 22.704 20.507 1.00 0.00 H new ATOM 144 N GLN A 12 15.149 23.629 19.850 1.00 0.00 N ATOM 145 CA GLN A 12 16.307 24.075 19.099 1.00 0.00 C ATOM 146 C GLN A 12 17.532 23.174 19.108 1.00 0.00 C ATOM 147 O GLN A 12 18.134 23.005 18.049 1.00 0.00 O ATOM 148 CB GLN A 12 16.747 25.334 19.841 1.00 0.00 C ATOM 149 CG GLN A 12 17.519 26.303 18.949 1.00 0.00 C ATOM 150 CD GLN A 12 17.916 27.611 19.618 1.00 0.00 C ATOM 151 OE1 GLN A 12 18.928 27.689 20.311 1.00 0.00 O ATOM 152 NE2 GLN A 12 17.080 28.651 19.569 1.00 0.00 N ATOM 0 H GLN A 12 14.962 24.225 20.657 1.00 0.00 H new ATOM 0 HA GLN A 12 16.002 24.153 18.056 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.869 25.839 20.245 1.00 0.00 H new ATOM 0 HB3 GLN A 12 17.371 25.052 20.689 1.00 0.00 H new ATOM 0 HG2 GLN A 12 18.421 25.806 18.592 1.00 0.00 H new ATOM 0 HG3 GLN A 12 16.912 26.530 18.072 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.236 28.601 18.998 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.285 29.496 20.102 1.00 0.00 H new ATOM 161 N THR A 13 17.892 22.627 20.272 1.00 0.00 N ATOM 162 CA THR A 13 19.146 21.993 20.626 1.00 0.00 C ATOM 163 C THR A 13 19.184 20.865 21.647 1.00 0.00 C ATOM 164 O THR A 13 18.426 20.732 22.605 1.00 0.00 O ATOM 165 CB THR A 13 20.203 23.020 21.019 1.00 0.00 C ATOM 166 OG1 THR A 13 19.695 23.983 21.914 1.00 0.00 O ATOM 167 CG2 THR A 13 20.941 23.800 19.934 1.00 0.00 C ATOM 0 H THR A 13 17.244 22.621 21.060 1.00 0.00 H new ATOM 0 HA THR A 13 19.349 21.484 19.684 1.00 0.00 H new ATOM 0 HB THR A 13 20.942 22.345 21.451 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.001 23.779 22.822 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.653 24.483 20.397 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.474 23.105 19.285 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.223 24.370 19.344 1.00 0.00 H new ATOM 175 N TYR A 14 20.166 19.975 21.482 1.00 0.00 N ATOM 176 CA TYR A 14 20.225 18.573 21.841 1.00 0.00 C ATOM 177 C TYR A 14 21.177 18.214 22.974 1.00 0.00 C ATOM 178 O TYR A 14 20.805 18.489 24.114 1.00 0.00 O ATOM 179 CB TYR A 14 20.362 17.630 20.649 1.00 0.00 C ATOM 180 CG TYR A 14 19.452 17.812 19.458 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.504 19.012 18.739 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.524 16.825 19.110 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.502 19.322 17.810 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.563 17.114 18.133 1.00 0.00 C ATOM 185 CZ TYR A 14 17.488 18.385 17.531 1.00 0.00 C ATOM 186 OH TYR A 14 16.498 18.597 16.615 1.00 0.00 O ATOM 0 H TYR A 14 21.038 20.265 21.040 1.00 0.00 H new ATOM 0 HA TYR A 14 19.233 18.405 22.260 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.389 17.701 20.291 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.222 16.614 21.017 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.319 19.701 18.901 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.548 15.856 19.587 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.507 20.278 17.308 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.865 16.346 17.835 1.00 0.00 H new ATOM 0 HH TYR A 14 15.907 17.816 16.585 1.00 0.00 H new ATOM 196 N PHE A 15 22.352 17.652 22.684 1.00 0.00 N ATOM 197 CA PHE A 15 23.404 17.478 23.666 1.00 0.00 C ATOM 198 C PHE A 15 24.718 17.881 23.012 1.00 0.00 C ATOM 199 O PHE A 15 24.736 18.243 21.837 1.00 0.00 O ATOM 200 CB PHE A 15 23.375 16.032 24.153 1.00 0.00 C ATOM 201 CG PHE A 15 22.311 15.747 25.188 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.954 15.794 24.852 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.690 15.525 26.517 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.976 15.812 25.854 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.712 15.382 27.508 1.00 0.00 C ATOM 206 CZ PHE A 15 20.364 15.569 27.176 1.00 0.00 C ATOM 0 H PHE A 15 22.594 17.306 21.755 1.00 0.00 H new ATOM 0 HA PHE A 15 23.272 18.107 24.546 1.00 0.00 H new ATOM 0 HB2 PHE A 15 23.218 15.375 23.297 1.00 0.00 H new ATOM 0 HB3 PHE A 15 24.350 15.782 24.572 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.659 15.817 23.813 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.736 15.464 26.778 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.942 16.010 25.611 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.994 15.130 28.520 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.614 15.525 27.952 1.00 0.00 H new ATOM 216 N GLU A 16 25.704 18.011 23.903 1.00 0.00 N ATOM 217 CA GLU A 16 26.907 18.790 23.688 1.00 0.00 C ATOM 218 C GLU A 16 27.928 18.189 22.734 1.00 0.00 C ATOM 219 O GLU A 16 29.029 17.811 23.130 1.00 0.00 O ATOM 220 CB GLU A 16 27.474 19.165 25.054 1.00 0.00 C ATOM 221 CG GLU A 16 28.402 20.375 25.015 1.00 0.00 C ATOM 222 CD GLU A 16 28.934 20.778 26.383 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.297 19.902 27.196 1.00 0.00 O1- ATOM 224 OE2 GLU A 16 29.060 22.009 26.563 1.00 0.00 O ATOM 0 H GLU A 16 25.678 17.561 24.818 1.00 0.00 H new ATOM 0 HA GLU A 16 26.628 19.691 23.142 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.650 19.371 25.737 1.00 0.00 H new ATOM 0 HB3 GLU A 16 28.018 18.312 25.459 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.243 20.156 24.357 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.867 21.219 24.579 1.00 0.00 H new ATOM 231 N GLU A 17 27.535 17.970 21.477 1.00 0.00 N ATOM 232 CA GLU A 17 28.338 17.408 20.410 1.00 0.00 C ATOM 233 C GLU A 17 29.320 18.449 19.890 1.00 0.00 C ATOM 234 O GLU A 17 28.989 19.322 19.091 1.00 0.00 O ATOM 235 CB GLU A 17 27.531 16.898 19.220 1.00 0.00 C ATOM 236 CG GLU A 17 27.050 15.473 19.485 1.00 0.00 C ATOM 237 CD GLU A 17 27.996 14.336 19.128 1.00 0.00 C ATOM 238 OE1 GLU A 17 29.231 14.515 19.048 1.00 0.00 O1- ATOM 239 OE2 GLU A 17 27.473 13.231 18.866 1.00 0.00 O ATOM 0 H GLU A 17 26.590 18.197 21.168 1.00 0.00 H new ATOM 0 HA GLU A 17 28.846 16.553 20.856 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.677 17.552 19.043 1.00 0.00 H new ATOM 0 HB3 GLU A 17 28.143 16.922 18.318 1.00 0.00 H new ATOM 0 HG2 GLU A 17 26.809 15.391 20.545 1.00 0.00 H new ATOM 0 HG3 GLU A 17 26.121 15.323 18.935 1.00 0.00 H new ATOM 246 N SER A 18 30.551 18.384 20.403 1.00 0.00 N ATOM 247 CA SER A 18 31.646 19.246 20.008 1.00 0.00 C ATOM 248 C SER A 18 32.979 18.569 20.293 1.00 0.00 C ATOM 249 O SER A 18 33.150 18.033 21.386 1.00 0.00 O ATOM 250 CB SER A 18 31.607 20.562 20.781 1.00 0.00 C ATOM 251 OG SER A 18 30.508 21.337 20.358 1.00 0.00 O ATOM 0 H SER A 18 30.811 17.710 21.123 1.00 0.00 H new ATOM 0 HA SER A 18 31.542 19.443 18.941 1.00 0.00 H new ATOM 0 HB2 SER A 18 31.532 20.363 21.850 1.00 0.00 H new ATOM 0 HB3 SER A 18 32.534 21.114 20.623 1.00 0.00 H new ATOM 0 HG SER A 18 29.924 20.793 19.789 1.00 0.00 H new ATOM 257 N ARG A 19 33.919 18.615 19.346 1.00 0.00 N ATOM 258 CA ARG A 19 35.172 17.889 19.343 1.00 0.00 C ATOM 259 C ARG A 19 36.359 18.710 18.856 1.00 0.00 C ATOM 260 O ARG A 19 37.376 18.159 18.442 1.00 0.00 O ATOM 261 CB ARG A 19 34.906 16.648 18.497 1.00 0.00 C ATOM 262 CG ARG A 19 34.150 15.535 19.219 1.00 0.00 C ATOM 263 CD ARG A 19 34.965 14.837 20.303 1.00 0.00 C ATOM 264 NE ARG A 19 34.206 13.737 20.902 1.00 0.00 N ATOM 265 CZ ARG A 19 34.151 12.467 20.479 1.00 0.00 C ATOM 266 NH1 ARG A 19 34.596 12.044 19.288 1.00 0.00 N1+ ATOM 267 NH2 ARG A 19 33.557 11.532 21.233 1.00 0.00 N ATOM 0 H ARG A 19 33.810 19.197 18.516 1.00 0.00 H new ATOM 0 HA ARG A 19 35.475 17.626 20.357 1.00 0.00 H new ATOM 0 HB2 ARG A 19 34.338 16.941 17.614 1.00 0.00 H new ATOM 0 HB3 ARG A 19 35.859 16.253 18.146 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.249 15.953 19.668 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.827 14.794 18.487 1.00 0.00 H new ATOM 0 HD2 ARG A 19 35.892 14.454 19.876 1.00 0.00 H new ATOM 0 HD3 ARG A 19 35.242 15.555 21.075 1.00 0.00 H new ATOM 0 HE ARG A 19 33.659 13.963 21.733 1.00 0.00 H new ATOM 0 HH11 ARG A 19 35.011 12.707 18.634 1.00 0.00 H new ATOM 0 HH12 ARG A 19 34.520 11.059 19.036 1.00 0.00 H new ATOM 0 HH21 ARG A 19 33.146 11.787 22.131 1.00 0.00 H new ATOM 0 HH22 ARG A 19 33.516 10.566 20.909 1.00 0.00 H new ATOM 281 N ILE A 20 36.280 20.030 19.039 1.00 0.00 N ATOM 282 CA ILE A 20 37.265 21.034 18.690 1.00 0.00 C ATOM 283 C ILE A 20 38.665 20.551 19.043 1.00 0.00 C ATOM 284 O ILE A 20 39.083 20.528 20.198 1.00 0.00 O ATOM 285 CB ILE A 20 36.919 22.435 19.186 1.00 0.00 C ATOM 286 CG1 ILE A 20 35.448 22.747 18.925 1.00 0.00 C ATOM 287 CG2 ILE A 20 37.827 23.503 18.582 1.00 0.00 C ATOM 288 CD1 ILE A 20 35.011 24.137 19.378 1.00 0.00 C ATOM 0 H ILE A 20 35.456 20.449 19.470 1.00 0.00 H new ATOM 0 HA ILE A 20 37.247 21.159 17.607 1.00 0.00 H new ATOM 0 HB ILE A 20 37.091 22.452 20.262 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.251 22.647 17.858 1.00 0.00 H new ATOM 0 HG13 ILE A 20 34.835 22.003 19.433 1.00 0.00 H new ATOM 0 HG21 ILE A 20 37.541 24.483 18.965 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.862 23.295 18.852 1.00 0.00 H new ATOM 0 HG23 ILE A 20 37.726 23.495 17.497 1.00 0.00 H new ATOM 0 HD11 ILE A 20 33.953 24.276 19.155 1.00 0.00 H new ATOM 0 HD12 ILE A 20 35.172 24.237 20.451 1.00 0.00 H new ATOM 0 HD13 ILE A 20 35.595 24.892 18.851 1.00 0.00 H new ATOM 300 N ASN A 21 39.415 20.278 17.972 1.00 0.00 N ATOM 301 CA ASN A 21 40.817 19.916 18.016 1.00 0.00 C ATOM 302 C ASN A 21 41.547 20.362 16.756 1.00 0.00 C ATOM 303 O ASN A 21 41.003 20.431 15.656 1.00 0.00 O ATOM 304 CB ASN A 21 40.937 18.411 18.242 1.00 0.00 C ATOM 305 CG ASN A 21 42.318 17.826 18.498 1.00 0.00 C ATOM 306 OD1 ASN A 21 43.209 18.552 18.931 1.00 0.00 O ATOM 307 ND2 ASN A 21 42.455 16.502 18.387 1.00 0.00 N ATOM 0 H ASN A 21 39.042 20.306 17.023 1.00 0.00 H new ATOM 0 HA ASN A 21 41.297 20.434 18.846 1.00 0.00 H new ATOM 0 HB2 ASN A 21 40.304 18.151 19.090 1.00 0.00 H new ATOM 0 HB3 ASN A 21 40.521 17.910 17.368 1.00 0.00 H new ATOM 0 HD21 ASN A 21 43.327 16.054 18.668 1.00 0.00 H new ATOM 0 HD22 ASN A 21 41.687 15.939 18.022 1.00 0.00 H new ATOM 314 N GLN A 22 42.838 20.653 16.920 1.00 0.00 N ATOM 315 CA GLN A 22 43.899 20.868 15.956 1.00 0.00 C ATOM 316 C GLN A 22 44.420 19.554 15.390 1.00 0.00 C ATOM 317 O GLN A 22 44.348 18.510 16.033 1.00 0.00 O ATOM 318 CB GLN A 22 44.947 21.780 16.587 1.00 0.00 C ATOM 319 CG GLN A 22 45.997 22.363 15.647 1.00 0.00 C ATOM 320 CD GLN A 22 47.145 23.073 16.349 1.00 0.00 C ATOM 321 OE1 GLN A 22 46.894 24.109 16.961 1.00 0.00 O ATOM 322 NE2 GLN A 22 48.357 22.516 16.421 1.00 0.00 N ATOM 0 H GLN A 22 43.205 20.755 17.866 1.00 0.00 H new ATOM 0 HA GLN A 22 43.527 21.385 15.072 1.00 0.00 H new ATOM 0 HB2 GLN A 22 44.430 22.606 17.076 1.00 0.00 H new ATOM 0 HB3 GLN A 22 45.462 21.219 17.367 1.00 0.00 H new ATOM 0 HG2 GLN A 22 46.404 21.559 15.033 1.00 0.00 H new ATOM 0 HG3 GLN A 22 45.511 23.066 14.970 1.00 0.00 H new ATOM 0 HE21 GLN A 22 48.554 21.656 15.909 1.00 0.00 H new ATOM 0 HE22 GLN A 22 49.085 22.951 16.988 1.00 0.00 H new ATOM 331 N ASP A 23 45.062 19.638 14.222 1.00 0.00 N ATOM 332 CA ASP A 23 45.699 18.589 13.453 1.00 0.00 C ATOM 333 C ASP A 23 44.886 17.316 13.264 1.00 0.00 C ATOM 334 O ASP A 23 45.280 16.141 13.428 1.00 0.00 O ATOM 335 CB ASP A 23 47.143 18.413 13.912 1.00 0.00 C ATOM 336 CG ASP A 23 47.960 19.697 13.885 1.00 0.00 C ATOM 337 OD1 ASP A 23 47.924 20.498 12.926 1.00 0.00 O ATOM 338 OD2 ASP A 23 48.597 19.988 14.920 1.00 0.00 O1- ATOM 339 OXT ASP A 23 43.741 17.471 12.787 1.00 0.00 O ATOM 0 H ASP A 23 45.152 20.539 13.752 1.00 0.00 H new ATOM 0 HA ASP A 23 45.739 18.922 12.416 1.00 0.00 H new ATOM 0 HB2 ASP A 23 47.145 18.014 14.926 1.00 0.00 H new ATOM 0 HB3 ASP A 23 47.628 17.672 13.277 1.00 0.00 H new TER 344 ASP A 23