USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 150 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 13 THR OG1 : rot 180:sc= -0.0561 USER MOD Set 1.2: A 21 ASN : amide:sc= 0 X(o=-0.056,f=-0.067) USER MOD Set 2.1: A 1 GLY N :NH3+ -174:sc= -0.295 (180deg=-0.311) USER MOD Set 2.2: A 18 SER OG : rot -170:sc= 0 USER MOD Single : A 3 SER OG : rot 75:sc= 1.09 USER MOD Single : A 4 GLN : amide:sc= 1.17 K(o=1.2,f=-0.0057) USER MOD Single : A 12 GLN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.129 -0.853 0.170 1.00 0.00 N ATOM 2 CA GLY A 1 1.876 0.091 -0.668 1.00 0.00 C ATOM 3 C GLY A 1 3.404 0.038 -0.542 1.00 0.00 C ATOM 4 O GLY A 1 4.044 -0.841 -1.112 1.00 0.00 O ATOM 0 H3 GLY A 1 0.118 -0.803 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.611 -0.090 -1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.546 1.101 -0.426 1.00 0.00 H new ATOM 8 N LEU A 2 4.012 0.969 0.204 1.00 0.00 N ATOM 9 CA LEU A 2 5.459 1.232 0.332 1.00 0.00 C ATOM 10 C LEU A 2 6.206 1.550 -0.988 1.00 0.00 C ATOM 11 O LEU A 2 6.704 2.663 -1.113 1.00 0.00 O ATOM 12 CB LEU A 2 6.135 0.138 1.185 1.00 0.00 C ATOM 13 CG LEU A 2 7.631 0.377 1.465 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.907 1.701 2.178 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.164 -0.746 2.354 1.00 0.00 C ATOM 0 H LEU A 2 3.466 1.610 0.780 1.00 0.00 H new ATOM 0 HA LEU A 2 5.542 2.178 0.867 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.609 0.060 2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.022 -0.821 0.679 1.00 0.00 H new ATOM 0 HG LEU A 2 8.126 0.404 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.979 1.808 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.552 2.527 1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.387 1.714 3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.223 -0.580 2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.614 -0.757 3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.036 -1.703 1.848 1.00 0.00 H new ATOM 27 N SER A 3 6.281 0.601 -1.939 1.00 0.00 N ATOM 28 CA SER A 3 6.872 0.613 -3.312 1.00 0.00 C ATOM 29 C SER A 3 7.770 -0.606 -3.604 1.00 0.00 C ATOM 30 O SER A 3 8.931 -0.452 -3.980 1.00 0.00 O ATOM 31 CB SER A 3 7.613 1.906 -3.714 1.00 0.00 C ATOM 32 OG SER A 3 6.751 3.021 -3.725 1.00 0.00 O ATOM 0 H SER A 3 5.879 -0.317 -1.748 1.00 0.00 H new ATOM 0 HA SER A 3 5.981 0.561 -3.938 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.432 2.087 -3.018 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.056 1.779 -4.702 1.00 0.00 H new ATOM 0 HG SER A 3 6.563 3.298 -2.804 1.00 0.00 H new ATOM 38 N GLN A 4 7.254 -1.835 -3.449 1.00 0.00 N ATOM 39 CA GLN A 4 8.023 -3.074 -3.715 1.00 0.00 C ATOM 40 C GLN A 4 7.230 -4.189 -4.443 1.00 0.00 C ATOM 41 O GLN A 4 7.651 -5.346 -4.423 1.00 0.00 O ATOM 42 CB GLN A 4 8.670 -3.609 -2.414 1.00 0.00 C ATOM 43 CG GLN A 4 9.505 -2.592 -1.618 1.00 0.00 C ATOM 44 CD GLN A 4 10.248 -3.250 -0.460 1.00 0.00 C ATOM 45 OE1 GLN A 4 11.456 -3.425 -0.476 1.00 0.00 O ATOM 46 NE2 GLN A 4 9.571 -3.653 0.590 1.00 0.00 N ATOM 0 H GLN A 4 6.298 -2.004 -3.138 1.00 0.00 H new ATOM 0 HA GLN A 4 8.804 -2.782 -4.417 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.880 -3.989 -1.766 1.00 0.00 H new ATOM 0 HB3 GLN A 4 9.308 -4.455 -2.669 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.222 -2.111 -2.283 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.852 -1.809 -1.233 1.00 0.00 H new ATOM 0 HE21 GLN A 4 8.561 -3.518 0.628 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.055 -4.101 1.368 1.00 0.00 H new ATOM 55 N GLY A 5 6.081 -3.892 -5.066 1.00 0.00 N ATOM 56 CA GLY A 5 5.195 -4.915 -5.649 1.00 0.00 C ATOM 57 C GLY A 5 4.143 -4.366 -6.623 1.00 0.00 C ATOM 58 O GLY A 5 4.396 -3.365 -7.283 1.00 0.00 O ATOM 0 H GLY A 5 5.738 -2.938 -5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.806 -5.652 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.685 -5.439 -4.841 1.00 0.00 H new ATOM 62 N VAL A 6 3.006 -5.064 -6.755 1.00 0.00 N ATOM 63 CA VAL A 6 1.892 -4.779 -7.694 1.00 0.00 C ATOM 64 C VAL A 6 0.475 -4.994 -7.102 1.00 0.00 C ATOM 65 O VAL A 6 -0.468 -5.173 -7.867 1.00 0.00 O ATOM 66 CB VAL A 6 2.064 -5.578 -9.011 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.345 -5.198 -9.767 1.00 0.00 C ATOM 68 CG2 VAL A 6 2.076 -7.100 -8.792 1.00 0.00 C ATOM 0 H VAL A 6 2.821 -5.888 -6.183 1.00 0.00 H new ATOM 0 HA VAL A 6 1.958 -3.711 -7.902 1.00 0.00 H new ATOM 0 HB VAL A 6 1.192 -5.308 -9.607 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.416 -5.787 -10.681 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.318 -4.138 -10.019 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.212 -5.399 -9.138 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.199 -7.605 -9.750 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.902 -7.366 -8.133 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.135 -7.410 -8.337 1.00 0.00 H new ATOM 78 N GLU A 7 0.357 -5.029 -5.766 1.00 0.00 N ATOM 79 CA GLU A 7 -0.829 -5.107 -4.874 1.00 0.00 C ATOM 80 C GLU A 7 -0.705 -6.274 -3.875 1.00 0.00 C ATOM 81 O GLU A 7 -0.668 -7.450 -4.248 1.00 0.00 O ATOM 82 CB GLU A 7 -2.212 -5.120 -5.569 1.00 0.00 C ATOM 83 CG GLU A 7 -3.350 -5.035 -4.533 1.00 0.00 C ATOM 84 CD GLU A 7 -4.748 -4.983 -5.166 1.00 0.00 C ATOM 85 OE1 GLU A 7 -5.202 -6.031 -5.680 1.00 0.00 O ATOM 86 OE2 GLU A 7 -5.390 -3.913 -5.054 1.00 0.00 O ATOM 0 H GLU A 7 1.205 -4.999 -5.201 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.809 -4.157 -4.340 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.283 -4.282 -6.262 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.319 -6.031 -6.158 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.292 -5.897 -3.869 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.205 -4.148 -3.917 1.00 0.00 H new ATOM 93 N PRO A 8 -0.593 -5.947 -2.577 1.00 0.00 N ATOM 94 CA PRO A 8 -1.502 -6.524 -1.584 1.00 0.00 C ATOM 95 C PRO A 8 -1.985 -5.510 -0.524 1.00 0.00 C ATOM 96 O PRO A 8 -2.733 -5.890 0.376 1.00 0.00 O ATOM 97 CB PRO A 8 -0.688 -7.644 -0.937 1.00 0.00 C ATOM 98 CG PRO A 8 0.673 -6.973 -0.790 1.00 0.00 C ATOM 99 CD PRO A 8 0.739 -6.037 -2.002 1.00 0.00 C ATOM 0 HA PRO A 8 -2.421 -6.871 -2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.101 -7.951 0.024 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.642 -8.535 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.751 -6.423 0.148 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.484 -7.702 -0.800 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.091 -5.050 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.447 -6.418 -2.739 1.00 0.00 H new ATOM 107 N ASP A 9 -1.557 -4.242 -0.583 1.00 0.00 N ATOM 108 CA ASP A 9 -1.864 -3.200 0.409 1.00 0.00 C ATOM 109 C ASP A 9 -3.045 -2.280 0.050 1.00 0.00 C ATOM 110 O ASP A 9 -3.365 -1.401 0.846 1.00 0.00 O ATOM 111 CB ASP A 9 -0.591 -2.442 0.827 1.00 0.00 C ATOM 112 CG ASP A 9 0.158 -1.669 -0.267 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.262 -2.196 -1.398 1.00 0.00 O ATOM 0 H ASP A 9 -0.970 -3.902 -1.345 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.235 -3.727 1.288 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.861 -1.737 1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.101 -3.161 1.266 1.00 0.00 H new ATOM 118 N ILE A 10 -3.739 -2.548 -1.066 1.00 0.00 N ATOM 119 CA ILE A 10 -5.152 -2.221 -1.383 1.00 0.00 C ATOM 120 C ILE A 10 -5.663 -0.794 -1.061 1.00 0.00 C ATOM 121 O ILE A 10 -6.861 -0.593 -0.857 1.00 0.00 O ATOM 122 CB ILE A 10 -6.092 -3.316 -0.806 1.00 0.00 C ATOM 123 CG1 ILE A 10 -6.050 -3.380 0.740 1.00 0.00 C ATOM 124 CG2 ILE A 10 -5.775 -4.688 -1.429 1.00 0.00 C ATOM 125 CD1 ILE A 10 -7.208 -4.175 1.355 1.00 0.00 C ATOM 0 H ILE A 10 -3.295 -3.041 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.176 -2.216 -2.473 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.111 -3.039 -1.077 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.107 -3.829 1.051 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.066 -2.365 1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.444 -5.440 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.914 -4.638 -2.509 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.742 -4.958 -1.208 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.112 -4.176 2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.155 -3.714 1.075 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.181 -5.201 0.987 1.00 0.00 H new ATOM 137 N GLY A 11 -4.787 0.208 -0.971 1.00 0.00 N ATOM 138 CA GLY A 11 -5.130 1.560 -0.507 1.00 0.00 C ATOM 139 C GLY A 11 -5.308 1.693 1.015 1.00 0.00 C ATOM 140 O GLY A 11 -5.673 2.762 1.496 1.00 0.00 O ATOM 0 H GLY A 11 -3.804 0.105 -1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.349 2.249 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.053 1.874 -0.995 1.00 0.00 H new ATOM 144 N GLN A 12 -5.029 0.632 1.781 1.00 0.00 N ATOM 145 CA GLN A 12 -4.715 0.693 3.215 1.00 0.00 C ATOM 146 C GLN A 12 -3.328 1.328 3.460 1.00 0.00 C ATOM 147 O GLN A 12 -3.110 1.935 4.505 1.00 0.00 O ATOM 148 CB GLN A 12 -4.802 -0.729 3.794 1.00 0.00 C ATOM 149 CG GLN A 12 -4.710 -0.771 5.327 1.00 0.00 C ATOM 150 CD GLN A 12 -4.892 -2.185 5.867 1.00 0.00 C ATOM 151 OE1 GLN A 12 -5.813 -2.495 6.606 1.00 0.00 O ATOM 152 NE2 GLN A 12 -4.025 -3.111 5.526 1.00 0.00 N ATOM 0 H GLN A 12 -5.015 -0.319 1.412 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.437 1.332 3.723 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.742 -1.184 3.481 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.000 -1.334 3.373 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.742 -0.383 5.644 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.471 -0.118 5.755 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.246 -2.878 4.910 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.131 -4.063 5.877 1.00 0.00 H new ATOM 161 N THR A 13 -2.439 1.250 2.462 1.00 0.00 N ATOM 162 CA THR A 13 -1.331 2.195 2.239 1.00 0.00 C ATOM 163 C THR A 13 -1.418 2.687 0.783 1.00 0.00 C ATOM 164 O THR A 13 -2.100 3.669 0.509 1.00 0.00 O ATOM 165 CB THR A 13 0.038 1.581 2.606 1.00 0.00 C ATOM 166 OG1 THR A 13 0.108 1.208 3.961 1.00 0.00 O ATOM 167 CG2 THR A 13 1.215 2.524 2.370 1.00 0.00 C ATOM 0 H THR A 13 -2.469 0.506 1.765 1.00 0.00 H new ATOM 0 HA THR A 13 -1.424 3.054 2.904 1.00 0.00 H new ATOM 0 HB THR A 13 0.114 0.716 1.948 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.989 0.823 4.149 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.143 2.025 2.650 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.255 2.800 1.316 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.089 3.422 2.975 1.00 0.00 H new ATOM 175 N TYR A 14 -0.820 1.959 -0.168 1.00 0.00 N ATOM 176 CA TYR A 14 -0.915 2.152 -1.631 1.00 0.00 C ATOM 177 C TYR A 14 -1.295 0.795 -2.276 1.00 0.00 C ATOM 178 O TYR A 14 -1.978 0.011 -1.619 1.00 0.00 O ATOM 179 CB TYR A 14 0.363 2.806 -2.227 1.00 0.00 C ATOM 180 CG TYR A 14 1.173 3.744 -1.339 1.00 0.00 C ATOM 181 CD1 TYR A 14 0.557 4.814 -0.660 1.00 0.00 C ATOM 182 CD2 TYR A 14 2.555 3.519 -1.168 1.00 0.00 C ATOM 183 CE1 TYR A 14 1.290 5.575 0.273 1.00 0.00 C ATOM 184 CE2 TYR A 14 3.287 4.269 -0.226 1.00 0.00 C ATOM 185 CZ TYR A 14 2.647 5.281 0.518 1.00 0.00 C ATOM 186 OH TYR A 14 3.327 5.957 1.477 1.00 0.00 O ATOM 0 H TYR A 14 -0.219 1.170 0.072 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.701 2.870 -1.864 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.025 2.005 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.068 3.362 -3.117 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.478 5.051 -0.855 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.055 2.768 -1.762 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.811 6.386 0.802 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.337 4.069 -0.074 1.00 0.00 H new ATOM 0 HH TYR A 14 4.250 5.630 1.516 1.00 0.00 H new ATOM 196 N PHE A 15 -0.884 0.490 -3.510 1.00 0.00 N ATOM 197 CA PHE A 15 -1.259 -0.712 -4.276 1.00 0.00 C ATOM 198 C PHE A 15 -0.022 -1.444 -4.846 1.00 0.00 C ATOM 199 O PHE A 15 -0.004 -1.862 -6.002 1.00 0.00 O ATOM 200 CB PHE A 15 -2.253 -0.302 -5.378 1.00 0.00 C ATOM 201 CG PHE A 15 -3.548 0.316 -4.878 1.00 0.00 C ATOM 202 CD1 PHE A 15 -3.623 1.697 -4.608 1.00 0.00 C ATOM 203 CD2 PHE A 15 -4.685 -0.491 -4.689 1.00 0.00 C ATOM 204 CE1 PHE A 15 -4.820 2.262 -4.131 1.00 0.00 C ATOM 205 CE2 PHE A 15 -5.886 0.075 -4.227 1.00 0.00 C ATOM 206 CZ PHE A 15 -5.953 1.450 -3.942 1.00 0.00 C ATOM 0 H PHE A 15 -0.252 1.099 -4.030 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.741 -1.429 -3.611 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.762 0.409 -6.043 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.495 -1.182 -5.974 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.758 2.324 -4.768 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.635 -1.549 -4.900 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.869 3.318 -3.910 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -6.758 -0.547 -4.091 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.873 1.882 -3.578 1.00 0.00 H new ATOM 216 N GLU A 16 1.023 -1.631 -4.031 1.00 0.00 N ATOM 217 CA GLU A 16 2.313 -2.199 -4.447 1.00 0.00 C ATOM 218 C GLU A 16 2.720 -3.403 -3.566 1.00 0.00 C ATOM 219 O GLU A 16 2.594 -4.549 -3.990 1.00 0.00 O ATOM 220 CB GLU A 16 3.437 -1.134 -4.595 1.00 0.00 C ATOM 221 CG GLU A 16 3.107 0.356 -4.372 1.00 0.00 C ATOM 222 CD GLU A 16 2.217 1.000 -5.443 1.00 0.00 C ATOM 223 OE1 GLU A 16 2.638 1.008 -6.619 1.00 0.00 O ATOM 224 OE2 GLU A 16 1.159 1.544 -5.049 1.00 0.00 O ATOM 0 H GLU A 16 0.996 -1.386 -3.041 1.00 0.00 H new ATOM 0 HA GLU A 16 2.169 -2.588 -5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.232 -1.400 -3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.848 -1.230 -5.600 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.616 0.461 -3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.042 0.914 -4.317 1.00 0.00 H new ATOM 231 N GLU A 17 3.227 -3.186 -2.351 1.00 0.00 N ATOM 232 CA GLU A 17 3.665 -4.221 -1.402 1.00 0.00 C ATOM 233 C GLU A 17 3.206 -3.902 0.028 1.00 0.00 C ATOM 234 O GLU A 17 2.103 -4.280 0.412 1.00 0.00 O ATOM 235 CB GLU A 17 5.177 -4.459 -1.552 1.00 0.00 C ATOM 236 CG GLU A 17 5.799 -5.524 -0.616 1.00 0.00 C ATOM 237 CD GLU A 17 6.443 -4.978 0.674 1.00 0.00 C ATOM 238 OE1 GLU A 17 6.800 -3.780 0.718 1.00 0.00 O ATOM 239 OE2 GLU A 17 6.575 -5.762 1.645 1.00 0.00 O ATOM 0 H GLU A 17 3.351 -2.243 -1.982 1.00 0.00 H new ATOM 0 HA GLU A 17 3.181 -5.169 -1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.377 -4.751 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.691 -3.513 -1.383 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.023 -6.238 -0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.556 -6.076 -1.174 1.00 0.00 H new ATOM 246 N SER A 18 4.031 -3.235 0.841 1.00 0.00 N ATOM 247 CA SER A 18 3.904 -3.203 2.304 1.00 0.00 C ATOM 248 C SER A 18 3.679 -4.578 2.966 1.00 0.00 C ATOM 249 O SER A 18 3.585 -5.636 2.342 1.00 0.00 O ATOM 250 CB SER A 18 2.774 -2.248 2.690 1.00 0.00 C ATOM 251 OG SER A 18 3.134 -0.917 2.433 1.00 0.00 O ATOM 0 H SER A 18 4.822 -2.691 0.495 1.00 0.00 H new ATOM 0 HA SER A 18 4.865 -2.856 2.683 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.873 -2.500 2.131 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.537 -2.367 3.747 1.00 0.00 H new ATOM 0 HG SER A 18 2.469 -0.316 2.829 1.00 0.00 H new ATOM 257 N ARG A 19 3.540 -4.586 4.294 1.00 0.00 N ATOM 258 CA ARG A 19 3.095 -5.748 5.074 1.00 0.00 C ATOM 259 C ARG A 19 1.571 -5.675 5.252 1.00 0.00 C ATOM 260 O ARG A 19 1.067 -5.695 6.366 1.00 0.00 O ATOM 261 CB ARG A 19 3.909 -5.808 6.381 1.00 0.00 C ATOM 262 CG ARG A 19 5.445 -5.735 6.198 1.00 0.00 C ATOM 263 CD ARG A 19 6.121 -6.957 5.545 1.00 0.00 C ATOM 264 NE ARG A 19 5.890 -7.088 4.088 1.00 0.00 N ATOM 265 CZ ARG A 19 5.248 -8.039 3.435 1.00 0.00 C ATOM 266 NH1 ARG A 19 4.586 -8.985 4.042 1.00 0.00 N ATOM 267 NH2 ARG A 19 5.252 -8.057 2.141 1.00 0.00 N ATOM 0 H ARG A 19 3.737 -3.768 4.871 1.00 0.00 H new ATOM 0 HA ARG A 19 3.285 -6.692 4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.595 -4.986 7.025 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.664 -6.733 6.902 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.675 -4.856 5.596 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.898 -5.578 7.177 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.195 -6.900 5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.762 -7.860 6.038 1.00 0.00 H new ATOM 0 HE ARG A 19 6.280 -6.343 3.511 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.550 -9.009 5.061 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.104 -9.700 3.498 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.752 -7.335 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.755 -8.793 1.640 1.00 0.00 H new ATOM 281 N ILE A 20 0.870 -5.504 4.125 1.00 0.00 N ATOM 282 CA ILE A 20 -0.491 -4.951 3.909 1.00 0.00 C ATOM 283 C ILE A 20 -0.772 -3.560 4.517 1.00 0.00 C ATOM 284 O ILE A 20 -1.639 -2.853 4.015 1.00 0.00 O ATOM 285 CB ILE A 20 -1.638 -5.959 4.155 1.00 0.00 C ATOM 286 CG1 ILE A 20 -1.896 -6.273 5.645 1.00 0.00 C ATOM 287 CG2 ILE A 20 -1.396 -7.246 3.345 1.00 0.00 C ATOM 288 CD1 ILE A 20 -3.274 -6.899 5.898 1.00 0.00 C ATOM 0 H ILE A 20 1.283 -5.779 3.234 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.480 -4.762 2.836 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.551 -5.476 3.806 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.123 -6.952 6.006 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.809 -5.354 6.224 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.210 -7.948 3.526 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.354 -7.005 2.283 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.452 -7.697 3.652 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.394 -7.096 6.963 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.052 -6.212 5.566 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.356 -7.835 5.345 1.00 0.00 H new ATOM 300 N ASN A 21 0.003 -3.117 5.506 1.00 0.00 N ATOM 301 CA ASN A 21 0.342 -1.714 5.760 1.00 0.00 C ATOM 302 C ASN A 21 1.857 -1.613 6.015 1.00 0.00 C ATOM 303 O ASN A 21 2.471 -2.529 6.563 1.00 0.00 O ATOM 304 CB ASN A 21 -0.493 -1.152 6.931 1.00 0.00 C ATOM 305 CG ASN A 21 0.201 0.001 7.654 1.00 0.00 C ATOM 306 OD1 ASN A 21 0.861 -0.227 8.655 1.00 0.00 O ATOM 307 ND2 ASN A 21 0.128 1.207 7.139 1.00 0.00 N ATOM 0 H ASN A 21 0.430 -3.751 6.181 1.00 0.00 H new ATOM 0 HA ASN A 21 0.097 -1.103 4.891 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.456 -0.810 6.553 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.696 -1.952 7.643 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.630 1.980 7.576 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.431 1.371 6.302 1.00 0.00 H new