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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 SER OG : rot -38:sc= 1.32 USER MOD Set 1.3: A 22 GLN : amide:sc= 2.09 K(o=3.4,f=-5.8!) USER MOD Single : A 3 SER OG : rot 24:sc= 0.598 USER MOD Single : A 4 GLN : amide:sc= 0.28 X(o=0.28,f=-0.028) USER MOD Single : A 12 GLN : amide:sc= 0.286 X(o=0.29,f=0) USER MOD Single : A 13 THR OG1 : rot -81:sc= 1.48 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.78 K(o=0.78,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.930 -0.447 0.939 1.00 0.00 N ATOM 2 CA GLY A 1 1.779 -0.521 -0.258 1.00 0.00 C ATOM 3 C GLY A 1 2.823 0.561 -0.491 1.00 0.00 C ATOM 4 O GLY A 1 2.722 1.256 -1.497 1.00 0.00 O ATOM 0 H2 GLY A 1 0.274 -1.254 0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.298 -1.479 -0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.121 -0.536 -1.127 1.00 0.00 H new ATOM 8 N LEU A 2 3.875 0.596 0.330 1.00 0.00 N ATOM 9 CA LEU A 2 4.954 1.599 0.344 1.00 0.00 C ATOM 10 C LEU A 2 5.535 1.964 -1.048 1.00 0.00 C ATOM 11 O LEU A 2 5.408 3.113 -1.465 1.00 0.00 O ATOM 12 CB LEU A 2 6.007 1.125 1.373 1.00 0.00 C ATOM 13 CG LEU A 2 7.102 2.118 1.813 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.187 2.343 0.759 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.547 3.478 2.238 1.00 0.00 C ATOM 0 H LEU A 2 4.009 -0.116 1.048 1.00 0.00 H new ATOM 0 HA LEU A 2 4.542 2.560 0.652 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.475 0.800 2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.502 0.246 0.960 1.00 0.00 H new ATOM 0 HG LEU A 2 7.553 1.631 2.677 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.922 3.053 1.139 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.679 1.396 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.735 2.741 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.369 4.129 2.536 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.010 3.929 1.403 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.866 3.346 3.079 1.00 0.00 H new ATOM 27 N SER A 3 6.179 1.012 -1.744 1.00 0.00 N ATOM 28 CA SER A 3 6.680 1.072 -3.143 1.00 0.00 C ATOM 29 C SER A 3 7.503 -0.181 -3.497 1.00 0.00 C ATOM 30 O SER A 3 8.497 -0.440 -2.814 1.00 0.00 O ATOM 31 CB SER A 3 7.566 2.302 -3.420 1.00 0.00 C ATOM 32 OG SER A 3 8.731 2.301 -2.612 1.00 0.00 O ATOM 0 H SER A 3 6.382 0.108 -1.318 1.00 0.00 H new ATOM 0 HA SER A 3 5.783 1.137 -3.760 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.852 2.315 -4.472 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.995 3.211 -3.234 1.00 0.00 H new ATOM 0 HG SER A 3 8.940 1.383 -2.341 1.00 0.00 H new ATOM 38 N GLN A 4 7.128 -0.953 -4.526 1.00 0.00 N ATOM 39 CA GLN A 4 7.871 -2.133 -5.016 1.00 0.00 C ATOM 40 C GLN A 4 7.382 -2.647 -6.388 1.00 0.00 C ATOM 41 O GLN A 4 8.118 -2.578 -7.371 1.00 0.00 O ATOM 42 CB GLN A 4 7.811 -3.266 -3.972 1.00 0.00 C ATOM 43 CG GLN A 4 8.538 -4.559 -4.386 1.00 0.00 C ATOM 44 CD GLN A 4 8.350 -5.654 -3.345 1.00 0.00 C ATOM 45 OE1 GLN A 4 9.300 -6.184 -2.793 1.00 0.00 O ATOM 46 NE2 GLN A 4 7.118 -6.021 -3.071 1.00 0.00 N ATOM 0 H GLN A 4 6.277 -0.773 -5.058 1.00 0.00 H new ATOM 0 HA GLN A 4 8.902 -1.810 -5.161 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.243 -2.905 -3.038 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.766 -3.501 -3.770 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.158 -4.900 -5.349 1.00 0.00 H new ATOM 0 HG3 GLN A 4 9.601 -4.356 -4.516 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.334 -5.568 -3.541 1.00 0.00 H new ATOM 0 HE22 GLN A 4 6.946 -6.759 -2.388 1.00 0.00 H new ATOM 55 N GLY A 5 6.194 -3.266 -6.440 1.00 0.00 N ATOM 56 CA GLY A 5 5.672 -3.985 -7.608 1.00 0.00 C ATOM 57 C GLY A 5 4.451 -4.870 -7.310 1.00 0.00 C ATOM 58 O GLY A 5 4.563 -6.092 -7.323 1.00 0.00 O ATOM 0 H GLY A 5 5.552 -3.280 -5.647 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.402 -3.260 -8.376 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.465 -4.607 -8.022 1.00 0.00 H new ATOM 62 N VAL A 6 3.286 -4.243 -7.105 1.00 0.00 N ATOM 63 CA VAL A 6 1.939 -4.826 -6.872 1.00 0.00 C ATOM 64 C VAL A 6 1.832 -5.998 -5.870 1.00 0.00 C ATOM 65 O VAL A 6 1.101 -6.964 -6.096 1.00 0.00 O ATOM 66 CB VAL A 6 1.182 -5.080 -8.197 1.00 0.00 C ATOM 67 CG1 VAL A 6 0.976 -3.765 -8.963 1.00 0.00 C ATOM 68 CG2 VAL A 6 1.863 -6.082 -9.139 1.00 0.00 C ATOM 0 H VAL A 6 3.248 -3.224 -7.095 1.00 0.00 H new ATOM 0 HA VAL A 6 1.421 -4.036 -6.328 1.00 0.00 H new ATOM 0 HB VAL A 6 0.231 -5.517 -7.892 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.442 -3.965 -9.892 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.395 -3.075 -8.351 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.945 -3.321 -9.190 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.263 -6.198 -10.042 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.854 -5.714 -9.407 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.957 -7.046 -8.639 1.00 0.00 H new ATOM 78 N GLU A 7 2.488 -5.888 -4.713 1.00 0.00 N ATOM 79 CA GLU A 7 2.127 -6.653 -3.505 1.00 0.00 C ATOM 80 C GLU A 7 0.762 -6.196 -2.901 1.00 0.00 C ATOM 81 O GLU A 7 0.265 -5.108 -3.217 1.00 0.00 O ATOM 82 CB GLU A 7 3.252 -6.539 -2.458 1.00 0.00 C ATOM 83 CG GLU A 7 4.041 -7.829 -2.185 1.00 0.00 C ATOM 84 CD GLU A 7 4.901 -7.682 -0.916 1.00 0.00 C ATOM 85 OE1 GLU A 7 5.678 -6.705 -0.836 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.823 -8.534 0.000 1.00 0.00 O ATOM 0 H GLU A 7 3.286 -5.267 -4.581 1.00 0.00 H new ATOM 0 HA GLU A 7 2.009 -7.697 -3.796 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.951 -5.770 -2.785 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.817 -6.196 -1.520 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.352 -8.665 -2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.679 -8.059 -3.038 1.00 0.00 H new ATOM 93 N PRO A 8 0.111 -7.022 -2.050 1.00 0.00 N ATOM 94 CA PRO A 8 -1.248 -6.787 -1.554 1.00 0.00 C ATOM 95 C PRO A 8 -1.299 -5.897 -0.292 1.00 0.00 C ATOM 96 O PRO A 8 -1.643 -6.360 0.799 1.00 0.00 O ATOM 97 CB PRO A 8 -1.795 -8.199 -1.310 1.00 0.00 C ATOM 98 CG PRO A 8 -0.565 -8.937 -0.782 1.00 0.00 C ATOM 99 CD PRO A 8 0.570 -8.334 -1.609 1.00 0.00 C ATOM 0 HA PRO A 8 -1.849 -6.222 -2.267 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.611 -8.200 -0.588 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.179 -8.650 -2.225 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.421 -8.771 0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.645 -10.014 -0.929 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.479 -8.247 -1.014 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.807 -8.969 -2.463 1.00 0.00 H new ATOM 107 N ASP A 9 -0.999 -4.608 -0.438 1.00 0.00 N ATOM 108 CA ASP A 9 -1.145 -3.593 0.620 1.00 0.00 C ATOM 109 C ASP A 9 -2.614 -3.378 1.059 1.00 0.00 C ATOM 110 O ASP A 9 -3.529 -3.510 0.247 1.00 0.00 O ATOM 111 CB ASP A 9 -0.575 -2.261 0.093 1.00 0.00 C ATOM 112 CG ASP A 9 -0.104 -1.268 1.183 1.00 0.00 C ATOM 113 OD1 ASP A 9 -0.385 -1.597 2.362 1.00 0.00 O ATOM 0 H ASP A 9 -0.639 -4.225 -1.312 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.603 -3.948 1.497 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.266 -2.479 -0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.337 -1.773 -0.515 1.00 0.00 H new ATOM 118 N ILE A 10 -2.835 -2.956 2.314 1.00 0.00 N ATOM 119 CA ILE A 10 -4.014 -2.180 2.768 1.00 0.00 C ATOM 120 C ILE A 10 -3.604 -1.228 3.921 1.00 0.00 C ATOM 121 O ILE A 10 -4.188 -1.227 5.008 1.00 0.00 O ATOM 122 CB ILE A 10 -5.274 -3.025 3.143 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.546 -4.283 2.285 1.00 0.00 C ATOM 124 CG2 ILE A 10 -6.508 -2.099 3.060 1.00 0.00 C ATOM 125 CD1 ILE A 10 -6.682 -5.178 2.802 1.00 0.00 C ATOM 0 H ILE A 10 -2.179 -3.149 3.071 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.338 -1.604 1.901 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.076 -3.410 4.143 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.783 -3.969 1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.632 -4.874 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.404 -2.663 3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.388 -1.270 3.758 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.603 -1.709 2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.801 -6.035 2.139 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.442 -5.527 3.806 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.611 -4.608 2.829 1.00 0.00 H new ATOM 137 N GLY A 11 -2.537 -0.456 3.721 1.00 0.00 N ATOM 138 CA GLY A 11 -2.077 0.614 4.608 1.00 0.00 C ATOM 139 C GLY A 11 -2.751 1.955 4.306 1.00 0.00 C ATOM 140 O GLY A 11 -3.981 2.060 4.295 1.00 0.00 O ATOM 0 H GLY A 11 -1.942 -0.563 2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.277 0.335 5.643 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.997 0.724 4.510 1.00 0.00 H new ATOM 144 N GLN A 12 -1.961 2.997 4.067 1.00 0.00 N ATOM 145 CA GLN A 12 -2.416 4.343 3.710 1.00 0.00 C ATOM 146 C GLN A 12 -1.588 5.004 2.588 1.00 0.00 C ATOM 147 O GLN A 12 -1.976 6.069 2.109 1.00 0.00 O ATOM 148 CB GLN A 12 -2.449 5.207 4.988 1.00 0.00 C ATOM 149 CG GLN A 12 -3.586 6.245 4.990 1.00 0.00 C ATOM 150 CD GLN A 12 -4.965 5.710 5.392 1.00 0.00 C ATOM 151 OE1 GLN A 12 -5.813 6.446 5.874 1.00 0.00 O ATOM 152 NE2 GLN A 12 -5.289 4.446 5.222 1.00 0.00 N ATOM 0 H GLN A 12 -0.945 2.927 4.118 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.419 4.259 3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.558 4.556 5.856 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.495 5.723 5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.316 7.053 5.670 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.660 6.679 3.993 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.612 3.795 4.823 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.217 4.117 5.489 1.00 0.00 H new ATOM 161 N THR A 13 -0.493 4.379 2.138 1.00 0.00 N ATOM 162 CA THR A 13 0.308 4.795 0.973 1.00 0.00 C ATOM 163 C THR A 13 -0.353 4.411 -0.364 1.00 0.00 C ATOM 164 O THR A 13 -1.151 5.180 -0.902 1.00 0.00 O ATOM 165 CB THR A 13 1.754 4.260 1.059 1.00 0.00 C ATOM 166 OG1 THR A 13 1.787 2.864 1.262 1.00 0.00 O ATOM 167 CG2 THR A 13 2.559 4.927 2.171 1.00 0.00 C ATOM 0 H THR A 13 -0.125 3.541 2.588 1.00 0.00 H new ATOM 0 HA THR A 13 0.353 5.884 1.000 1.00 0.00 H new ATOM 0 HB THR A 13 2.208 4.502 0.098 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.647 2.668 2.212 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.568 4.514 2.188 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.609 6.001 1.990 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.076 4.743 3.131 1.00 0.00 H new ATOM 175 N TYR A 14 -0.024 3.243 -0.925 1.00 0.00 N ATOM 176 CA TYR A 14 -0.446 2.776 -2.252 1.00 0.00 C ATOM 177 C TYR A 14 -0.753 1.263 -2.236 1.00 0.00 C ATOM 178 O TYR A 14 -1.063 0.693 -1.193 1.00 0.00 O ATOM 179 CB TYR A 14 0.609 3.152 -3.321 1.00 0.00 C ATOM 180 CG TYR A 14 1.346 4.468 -3.128 1.00 0.00 C ATOM 181 CD1 TYR A 14 0.693 5.702 -3.315 1.00 0.00 C ATOM 182 CD2 TYR A 14 2.696 4.447 -2.735 1.00 0.00 C ATOM 183 CE1 TYR A 14 1.389 6.909 -3.096 1.00 0.00 C ATOM 184 CE2 TYR A 14 3.396 5.644 -2.513 1.00 0.00 C ATOM 185 CZ TYR A 14 2.741 6.880 -2.693 1.00 0.00 C ATOM 186 OH TYR A 14 3.415 8.038 -2.464 1.00 0.00 O ATOM 0 H TYR A 14 0.570 2.566 -0.446 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.374 3.281 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.348 2.352 -3.364 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.113 3.180 -4.291 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.341 5.724 -3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.200 3.501 -2.603 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.887 7.855 -3.237 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.431 5.618 -2.206 1.00 0.00 H new ATOM 0 HH TYR A 14 4.334 7.833 -2.193 1.00 0.00 H new ATOM 196 N PHE A 15 -0.692 0.602 -3.398 1.00 0.00 N ATOM 197 CA PHE A 15 -0.876 -0.844 -3.576 1.00 0.00 C ATOM 198 C PHE A 15 0.263 -1.397 -4.446 1.00 0.00 C ATOM 199 O PHE A 15 0.093 -1.618 -5.646 1.00 0.00 O ATOM 200 CB PHE A 15 -2.272 -1.122 -4.160 1.00 0.00 C ATOM 201 CG PHE A 15 -3.415 -0.649 -3.281 1.00 0.00 C ATOM 202 CD1 PHE A 15 -3.875 -1.463 -2.230 1.00 0.00 C ATOM 203 CD2 PHE A 15 -3.993 0.620 -3.480 1.00 0.00 C ATOM 204 CE1 PHE A 15 -4.897 -1.011 -1.378 1.00 0.00 C ATOM 205 CE2 PHE A 15 -5.013 1.076 -2.626 1.00 0.00 C ATOM 206 CZ PHE A 15 -5.464 0.261 -1.572 1.00 0.00 C ATOM 0 H PHE A 15 -0.505 1.081 -4.279 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.829 -1.360 -2.617 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.351 -0.637 -5.133 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.377 -2.194 -4.329 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.441 -2.440 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.651 1.245 -4.292 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.247 -1.641 -0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -5.450 2.052 -2.779 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.244 0.612 -0.913 1.00 0.00 H new ATOM 216 N GLU A 16 1.462 -1.515 -3.866 1.00 0.00 N ATOM 217 CA GLU A 16 2.687 -1.772 -4.633 1.00 0.00 C ATOM 218 C GLU A 16 3.743 -2.606 -3.885 1.00 0.00 C ATOM 219 O GLU A 16 4.237 -3.596 -4.418 1.00 0.00 O ATOM 220 CB GLU A 16 3.272 -0.438 -5.134 1.00 0.00 C ATOM 221 CG GLU A 16 3.773 -0.590 -6.576 1.00 0.00 C ATOM 222 CD GLU A 16 4.711 0.549 -6.982 1.00 0.00 C ATOM 223 OE1 GLU A 16 5.760 0.671 -6.308 1.00 0.00 O ATOM 224 OE2 GLU A 16 4.400 1.246 -7.972 1.00 0.00 O ATOM 0 H GLU A 16 1.611 -1.436 -2.860 1.00 0.00 H new ATOM 0 HA GLU A 16 2.400 -2.393 -5.482 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.512 0.342 -5.085 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.092 -0.126 -4.487 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.293 -1.542 -6.680 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.921 -0.617 -7.255 1.00 0.00 H new ATOM 231 N GLU A 17 4.099 -2.240 -2.656 1.00 0.00 N ATOM 232 CA GLU A 17 4.738 -3.146 -1.679 1.00 0.00 C ATOM 233 C GLU A 17 3.644 -3.770 -0.788 1.00 0.00 C ATOM 234 O GLU A 17 2.456 -3.555 -1.026 1.00 0.00 O ATOM 235 CB GLU A 17 5.808 -2.337 -0.910 1.00 0.00 C ATOM 236 CG GLU A 17 7.024 -3.098 -0.347 1.00 0.00 C ATOM 237 CD GLU A 17 6.889 -3.659 1.075 1.00 0.00 C ATOM 238 OE1 GLU A 17 6.091 -3.149 1.897 1.00 0.00 O ATOM 239 OE2 GLU A 17 7.570 -4.660 1.387 1.00 0.00 O ATOM 0 H GLU A 17 3.954 -1.296 -2.297 1.00 0.00 H new ATOM 0 HA GLU A 17 5.252 -3.983 -2.152 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.180 -1.558 -1.576 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.314 -1.835 -0.078 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.248 -3.926 -1.019 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.884 -2.428 -0.368 1.00 0.00 H new ATOM 246 N SER A 18 4.022 -4.522 0.243 1.00 0.00 N ATOM 247 CA SER A 18 3.340 -4.568 1.548 1.00 0.00 C ATOM 248 C SER A 18 2.263 -5.649 1.684 1.00 0.00 C ATOM 249 O SER A 18 1.764 -6.209 0.711 1.00 0.00 O ATOM 250 CB SER A 18 2.746 -3.208 1.939 1.00 0.00 C ATOM 251 OG SER A 18 3.678 -2.148 1.799 1.00 0.00 O ATOM 0 H SER A 18 4.835 -5.137 0.199 1.00 0.00 H new ATOM 0 HA SER A 18 4.139 -4.838 2.239 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.873 -3.004 1.319 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.400 -3.250 2.972 1.00 0.00 H new ATOM 0 HG SER A 18 4.568 -2.457 2.070 1.00 0.00 H new ATOM 257 N ARG A 19 1.895 -5.974 2.933 1.00 0.00 N ATOM 258 CA ARG A 19 1.070 -7.155 3.251 1.00 0.00 C ATOM 259 C ARG A 19 -0.108 -6.840 4.171 1.00 0.00 C ATOM 260 O ARG A 19 0.038 -6.802 5.387 1.00 0.00 O ATOM 261 CB ARG A 19 1.958 -8.282 3.810 1.00 0.00 C ATOM 262 CG ARG A 19 2.961 -8.831 2.770 1.00 0.00 C ATOM 263 CD ARG A 19 4.415 -8.812 3.252 1.00 0.00 C ATOM 264 NE ARG A 19 4.891 -7.455 3.588 1.00 0.00 N ATOM 265 CZ ARG A 19 5.851 -6.773 2.992 1.00 0.00 C ATOM 266 NH1 ARG A 19 6.411 -7.125 1.879 1.00 0.00 N ATOM 267 NH2 ARG A 19 6.262 -5.670 3.528 1.00 0.00 N ATOM 0 H ARG A 19 2.160 -5.427 3.752 1.00 0.00 H new ATOM 0 HA ARG A 19 0.617 -7.496 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.507 -7.910 4.675 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.324 -9.096 4.161 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.685 -9.854 2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.882 -8.243 1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.510 -9.453 4.129 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.055 -9.235 2.477 1.00 0.00 H new ATOM 0 HE ARG A 19 4.425 -6.993 4.369 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.114 -7.979 1.407 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.149 -6.548 1.475 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.845 -5.340 4.398 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.003 -5.131 3.080 1.00 0.00 H new ATOM 281 N ILE A 20 -1.282 -6.684 3.563 1.00 0.00 N ATOM 282 CA ILE A 20 -2.667 -6.644 4.074 1.00 0.00 C ATOM 283 C ILE A 20 -3.037 -5.605 5.152 1.00 0.00 C ATOM 284 O ILE A 20 -4.219 -5.316 5.300 1.00 0.00 O ATOM 285 CB ILE A 20 -3.182 -8.077 4.368 1.00 0.00 C ATOM 286 CG1 ILE A 20 -4.707 -8.179 4.136 1.00 0.00 C ATOM 287 CG2 ILE A 20 -2.801 -8.570 5.776 1.00 0.00 C ATOM 288 CD1 ILE A 20 -5.229 -9.619 4.055 1.00 0.00 C ATOM 0 H ILE A 20 -1.292 -6.564 2.550 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.228 -6.219 3.242 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.681 -8.739 3.661 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.223 -7.661 4.944 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.960 -7.659 3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.188 -9.578 5.926 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.716 -8.579 5.877 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.229 -7.902 6.524 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.307 -9.607 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.742 -10.137 3.228 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.010 -10.139 4.988 1.00 0.00 H new ATOM 300 N ASN A 21 -2.081 -4.998 5.857 1.00 0.00 N ATOM 301 CA ASN A 21 -2.206 -3.709 6.548 1.00 0.00 C ATOM 302 C ASN A 21 -0.804 -3.188 6.906 1.00 0.00 C ATOM 303 O ASN A 21 -0.108 -3.812 7.707 1.00 0.00 O ATOM 304 CB ASN A 21 -3.100 -3.828 7.800 1.00 0.00 C ATOM 305 CG ASN A 21 -3.285 -2.502 8.519 1.00 0.00 C ATOM 306 OD1 ASN A 21 -3.145 -2.404 9.726 1.00 0.00 O ATOM 307 ND2 ASN A 21 -3.644 -1.444 7.828 1.00 0.00 N ATOM 0 H ASN A 21 -1.154 -5.409 5.968 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.690 -2.994 5.883 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.075 -4.217 7.509 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.661 -4.551 8.487 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.802 -0.555 8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.765 -1.512 6.817 1.00 0.00 H new ATOM 314 N GLN A 22 -0.364 -2.100 6.270 1.00 0.00 N ATOM 315 CA GLN A 22 0.994 -1.564 6.419 1.00 0.00 C ATOM 316 C GLN A 22 1.007 -0.023 6.293 1.00 0.00 C ATOM 317 O GLN A 22 0.075 0.618 6.780 1.00 0.00 O ATOM 318 CB GLN A 22 1.918 -2.309 5.433 1.00 0.00 C ATOM 319 CG GLN A 22 3.271 -2.646 6.074 1.00 0.00 C ATOM 320 CD GLN A 22 4.197 -3.322 5.072 1.00 0.00 C ATOM 321 OE1 GLN A 22 4.076 -4.514 4.788 1.00 0.00 O ATOM 322 NE2 GLN A 22 5.134 -2.597 4.505 1.00 0.00 N ATOM 0 H GLN A 22 -0.946 -1.559 5.630 1.00 0.00 H new ATOM 0 HA GLN A 22 1.382 -1.745 7.421 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.433 -3.227 5.101 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.077 -1.694 4.547 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.737 -1.734 6.448 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.118 -3.301 6.932 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.230 -1.610 4.744 1.00 0.00 H new ATOM 0 HE22 GLN A 22 5.766 -3.021 3.826 1.00 0.00 H new ATOM 331 N ASP A 23 2.060 0.556 5.707 1.00 0.00 N ATOM 332 CA ASP A 23 2.291 1.986 5.435 1.00 0.00 C ATOM 333 C ASP A 23 1.148 2.684 4.677 1.00 0.00 C ATOM 334 O ASP A 23 0.622 3.700 5.172 1.00 0.00 O ATOM 335 CB ASP A 23 3.622 2.126 4.657 1.00 0.00 C ATOM 336 CG ASP A 23 4.812 1.355 5.261 1.00 0.00 C ATOM 337 OD1 ASP A 23 4.839 0.106 5.105 1.00 0.00 O ATOM 338 OD2 ASP A 23 5.702 2.001 5.859 1.00 0.00 O ATOM 339 OXT ASP A 23 0.775 2.240 3.565 1.00 0.00 O ATOM 0 H ASP A 23 2.843 -0.010 5.381 1.00 0.00 H new ATOM 0 HA ASP A 23 2.338 2.493 6.399 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.466 1.781 3.635 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.884 3.183 4.601 1.00 0.00 H new TER 344 ASP A 23