USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 328 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 Set 1.1: A 32 GLN : amide:sc= 0.44 K(o=-0.71,f=-1.4!) USER MOD Set 1.2: A 34 ASN :FLIP amide:sc= -1.15! F(o=-1.4,f=-0.71!) USER MOD Set 2.1: A 13 ASN : amide:sc= 1.08 K(o=2.3,f=-6.4!) USER MOD Set 2.2: A 39 LYS NZ :NH3+ -124:sc= 1.26 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -159:sc= -0.172 (180deg=-0.91) USER MOD Single : A 16 SER OG : rot -83:sc= 0.978 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0769 F(o=-2.4!,f=-0.077) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN :FLIP amide:sc= -0.0165 F(o=-1.2!,f=-0.017) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 0.464 (180deg=-0.0361!) USER MOD Single : A 33 ASN : amide:sc= -0.564 X(o=-0.56,f=-0.7) USER MOD Single : A 37 MET CE :methyl 163:sc= -0.0533 (180deg=-0.415) USER MOD Single : A 40 ASN : amide:sc= 1.11 K(o=1.1,f=-0.077) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 79 N LEU A 7 -3.751 10.728 -4.685 1.00 0.00 N ATOM 80 CA LEU A 7 -2.574 9.935 -4.336 1.00 0.00 C ATOM 81 C LEU A 7 -3.027 8.765 -3.470 1.00 0.00 C ATOM 82 O LEU A 7 -2.556 7.639 -3.610 1.00 0.00 O ATOM 83 CB LEU A 7 -1.546 10.816 -3.594 1.00 0.00 C ATOM 84 CG LEU A 7 -0.122 10.259 -3.482 1.00 0.00 C ATOM 85 CD1 LEU A 7 -0.094 9.072 -2.552 1.00 0.00 C ATOM 86 CD2 LEU A 7 0.418 9.882 -4.850 1.00 0.00 C ATOM 0 HA LEU A 7 -2.090 9.552 -5.234 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.496 11.781 -4.099 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.920 11.002 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 7 0.520 11.037 -3.068 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.924 8.688 -2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.435 9.377 -1.563 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.751 8.292 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.429 9.489 -4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.222 9.122 -5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.435 10.764 -5.490 1.00 0.00 H new ATOM 98 N SER A 8 -3.972 9.042 -2.591 1.00 0.00 N ATOM 99 CA SER A 8 -4.601 8.011 -1.785 1.00 0.00 C ATOM 100 C SER A 8 -5.360 7.034 -2.691 1.00 0.00 C ATOM 101 O SER A 8 -5.543 5.860 -2.364 1.00 0.00 O ATOM 102 CB SER A 8 -5.530 8.681 -0.773 1.00 0.00 C ATOM 103 OG SER A 8 -6.206 7.736 0.037 1.00 0.00 O ATOM 0 H SER A 8 -4.324 9.983 -2.416 1.00 0.00 H new ATOM 0 HA SER A 8 -3.850 7.437 -1.242 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.951 9.353 -0.139 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.261 9.293 -1.302 1.00 0.00 H new ATOM 0 HG SER A 8 -6.788 8.205 0.671 1.00 0.00 H new ATOM 109 N SER A 9 -5.781 7.535 -3.841 1.00 0.00 N ATOM 110 CA SER A 9 -6.390 6.711 -4.870 1.00 0.00 C ATOM 111 C SER A 9 -5.357 5.772 -5.505 1.00 0.00 C ATOM 112 O SER A 9 -5.696 4.669 -5.932 1.00 0.00 O ATOM 113 CB SER A 9 -7.042 7.606 -5.921 1.00 0.00 C ATOM 114 OG SER A 9 -8.137 8.316 -5.362 1.00 0.00 O ATOM 0 H SER A 9 -5.710 8.523 -4.086 1.00 0.00 H new ATOM 0 HA SER A 9 -7.159 6.086 -4.415 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.308 8.309 -6.314 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.384 7.001 -6.760 1.00 0.00 H new ATOM 0 HG SER A 9 -8.542 8.886 -6.049 1.00 0.00 H new ATOM 120 N GLU A 10 -4.097 6.209 -5.558 1.00 0.00 N ATOM 121 CA GLU A 10 -3.014 5.363 -6.061 1.00 0.00 C ATOM 122 C GLU A 10 -2.861 4.142 -5.157 1.00 0.00 C ATOM 123 O GLU A 10 -2.546 3.042 -5.618 1.00 0.00 O ATOM 124 CB GLU A 10 -1.694 6.136 -6.124 1.00 0.00 C ATOM 125 CG GLU A 10 -1.799 7.502 -6.794 1.00 0.00 C ATOM 126 CD GLU A 10 -2.067 7.432 -8.285 1.00 0.00 C ATOM 127 OE1 GLU A 10 -2.999 6.713 -8.705 1.00 0.00 O ATOM 128 OE2 GLU A 10 -1.351 8.113 -9.047 1.00 0.00 O ATOM 0 H GLU A 10 -3.803 7.139 -5.260 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.265 5.043 -7.072 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.316 6.269 -5.111 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.960 5.536 -6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.597 8.070 -6.317 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.873 8.051 -6.626 1.00 0.00 H new ATOM 135 N ILE A 11 -3.097 4.348 -3.864 1.00 0.00 N ATOM 136 CA ILE A 11 -3.164 3.249 -2.905 1.00 0.00 C ATOM 137 C ILE A 11 -4.188 2.228 -3.361 1.00 0.00 C ATOM 138 O ILE A 11 -3.911 1.033 -3.412 1.00 0.00 O ATOM 139 CB ILE A 11 -3.558 3.751 -1.499 1.00 0.00 C ATOM 140 CG1 ILE A 11 -2.397 4.487 -0.850 1.00 0.00 C ATOM 141 CG2 ILE A 11 -4.025 2.607 -0.619 1.00 0.00 C ATOM 142 CD1 ILE A 11 -2.817 5.367 0.306 1.00 0.00 C ATOM 0 H ILE A 11 -3.246 5.270 -3.455 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.174 2.796 -2.852 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.389 4.447 -1.612 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.667 3.759 -0.497 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.899 5.100 -1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.296 2.991 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.893 2.129 -1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.222 1.877 -0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.940 5.863 0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.525 6.117 -0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.289 4.756 1.076 1.00 0.00 H new ATOM 154 N GLU A 12 -5.367 2.717 -3.716 1.00 0.00 N ATOM 155 CA GLU A 12 -6.452 1.862 -4.170 1.00 0.00 C ATOM 156 C GLU A 12 -6.032 1.046 -5.393 1.00 0.00 C ATOM 157 O GLU A 12 -6.557 -0.040 -5.640 1.00 0.00 O ATOM 158 CB GLU A 12 -7.687 2.696 -4.484 1.00 0.00 C ATOM 159 CG GLU A 12 -8.153 3.527 -3.306 1.00 0.00 C ATOM 160 CD GLU A 12 -9.415 4.297 -3.608 1.00 0.00 C ATOM 161 OE1 GLU A 12 -9.343 5.281 -4.372 1.00 0.00 O ATOM 162 OE2 GLU A 12 -10.482 3.925 -3.079 1.00 0.00 O ATOM 0 H GLU A 12 -5.597 3.711 -3.698 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.695 1.166 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.470 3.356 -5.324 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.495 2.035 -4.798 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.325 2.874 -2.450 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.365 4.224 -3.022 1.00 0.00 H new ATOM 169 N ASN A 13 -5.069 1.571 -6.143 1.00 0.00 N ATOM 170 CA ASN A 13 -4.545 0.887 -7.316 1.00 0.00 C ATOM 171 C ASN A 13 -3.839 -0.423 -6.954 1.00 0.00 C ATOM 172 O ASN A 13 -4.096 -1.451 -7.577 1.00 0.00 O ATOM 173 CB ASN A 13 -3.616 1.805 -8.105 1.00 0.00 C ATOM 174 CG ASN A 13 -2.730 1.050 -9.075 1.00 0.00 C ATOM 175 OD1 ASN A 13 -1.552 0.825 -8.801 1.00 0.00 O ATOM 176 ND2 ASN A 13 -3.290 0.628 -10.193 1.00 0.00 N ATOM 0 H ASN A 13 -4.634 2.474 -5.956 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.396 0.628 -7.946 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.213 2.532 -8.656 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.991 2.366 -7.410 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.742 0.094 -10.868 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.270 0.836 -10.382 1.00 0.00 H new ATOM 183 N LEU A 14 -2.949 -0.414 -5.960 1.00 0.00 N ATOM 184 CA LEU A 14 -2.337 -1.678 -5.539 1.00 0.00 C ATOM 185 C LEU A 14 -3.251 -2.422 -4.564 1.00 0.00 C ATOM 186 O LEU A 14 -3.172 -3.644 -4.422 1.00 0.00 O ATOM 187 CB LEU A 14 -0.892 -1.550 -4.980 1.00 0.00 C ATOM 188 CG LEU A 14 -0.602 -0.536 -3.865 1.00 0.00 C ATOM 189 CD1 LEU A 14 -0.780 0.883 -4.363 1.00 0.00 C ATOM 190 CD2 LEU A 14 -1.460 -0.804 -2.645 1.00 0.00 C ATOM 0 H LEU A 14 -2.645 0.415 -5.449 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.227 -2.266 -6.450 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.595 -2.533 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.237 -1.311 -5.818 1.00 0.00 H new ATOM 0 HG LEU A 14 0.440 -0.655 -3.566 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.569 1.582 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.094 1.067 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.806 1.023 -4.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.233 -0.070 -1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.513 -0.730 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.253 -1.805 -2.267 1.00 0.00 H new ATOM 202 N MET A 15 -4.112 -1.659 -3.893 1.00 0.00 N ATOM 203 CA MET A 15 -5.112 -2.197 -2.973 1.00 0.00 C ATOM 204 C MET A 15 -5.981 -3.235 -3.663 1.00 0.00 C ATOM 205 O MET A 15 -6.222 -4.315 -3.129 1.00 0.00 O ATOM 206 CB MET A 15 -6.003 -1.067 -2.478 1.00 0.00 C ATOM 207 CG MET A 15 -5.605 -0.461 -1.140 1.00 0.00 C ATOM 208 SD MET A 15 -5.783 -1.622 0.229 1.00 0.00 S ATOM 209 CE MET A 15 -7.539 -1.975 0.153 1.00 0.00 C ATOM 0 H MET A 15 -4.135 -0.642 -3.973 1.00 0.00 H new ATOM 0 HA MET A 15 -4.591 -2.667 -2.139 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.009 -0.276 -3.228 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.024 -1.440 -2.400 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.570 -0.123 -1.192 1.00 0.00 H new ATOM 0 HG3 MET A 15 -6.219 0.419 -0.947 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.875 -2.358 1.116 1.00 0.00 H new ATOM 0 HE2 MET A 15 -8.084 -1.061 -0.084 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.727 -2.720 -0.620 1.00 0.00 H new ATOM 219 N SER A 16 -6.425 -2.900 -4.869 1.00 0.00 N ATOM 220 CA SER A 16 -7.317 -3.757 -5.635 1.00 0.00 C ATOM 221 C SER A 16 -6.619 -5.035 -6.107 1.00 0.00 C ATOM 222 O SER A 16 -7.243 -5.905 -6.712 1.00 0.00 O ATOM 223 CB SER A 16 -7.887 -2.980 -6.822 1.00 0.00 C ATOM 224 OG SER A 16 -6.896 -2.160 -7.422 1.00 0.00 O ATOM 0 H SER A 16 -6.177 -2.030 -5.340 1.00 0.00 H new ATOM 0 HA SER A 16 -8.133 -4.064 -4.981 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.282 -3.677 -7.561 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.721 -2.362 -6.489 1.00 0.00 H new ATOM 0 HG SER A 16 -6.824 -1.318 -6.926 1.00 0.00 H new ATOM 230 N GLN A 17 -5.324 -5.146 -5.827 1.00 0.00 N ATOM 231 CA GLN A 17 -4.589 -6.360 -6.126 1.00 0.00 C ATOM 232 C GLN A 17 -4.683 -7.331 -4.960 1.00 0.00 C ATOM 233 O GLN A 17 -4.329 -8.504 -5.078 1.00 0.00 O ATOM 234 CB GLN A 17 -3.127 -6.046 -6.425 1.00 0.00 C ATOM 235 CG GLN A 17 -2.937 -5.196 -7.670 1.00 0.00 C ATOM 236 CD GLN A 17 -1.517 -4.717 -7.842 1.00 0.00 C ATOM 237 OE1 GLN A 17 -0.850 -4.449 -6.740 1.00 0.00 O flip ATOM 238 NE2 GLN A 17 -1.027 -4.570 -8.960 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.767 -4.409 -5.394 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.032 -6.820 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -2.692 -5.528 -5.570 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.579 -6.981 -6.545 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.229 -5.774 -8.547 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.602 -4.334 -7.621 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.577 -4.789 -9.791 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.071 -4.229 -9.057 1.00 0.00 H new ATOM 247 N GLY A 18 -5.154 -6.828 -3.828 1.00 0.00 N ATOM 248 CA GLY A 18 -5.320 -7.662 -2.659 1.00 0.00 C ATOM 249 C GLY A 18 -4.405 -7.252 -1.532 1.00 0.00 C ATOM 250 O GLY A 18 -4.517 -7.766 -0.419 1.00 0.00 O ATOM 0 H GLY A 18 -5.425 -5.853 -3.700 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.355 -7.610 -2.322 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.123 -8.701 -2.925 1.00 0.00 H new ATOM 254 N TYR A 19 -3.491 -6.329 -1.820 1.00 0.00 N ATOM 255 CA TYR A 19 -2.497 -5.908 -0.845 1.00 0.00 C ATOM 256 C TYR A 19 -3.156 -5.282 0.378 1.00 0.00 C ATOM 257 O TYR A 19 -4.277 -4.783 0.310 1.00 0.00 O ATOM 258 CB TYR A 19 -1.508 -4.932 -1.477 1.00 0.00 C ATOM 259 CG TYR A 19 -0.444 -5.603 -2.316 1.00 0.00 C ATOM 260 CD1 TYR A 19 0.521 -6.415 -1.728 1.00 0.00 C ATOM 261 CD2 TYR A 19 -0.399 -5.423 -3.690 1.00 0.00 C ATOM 262 CE1 TYR A 19 1.496 -7.027 -2.490 1.00 0.00 C ATOM 263 CE2 TYR A 19 0.576 -6.033 -4.456 1.00 0.00 C ATOM 264 CZ TYR A 19 1.519 -6.834 -3.853 1.00 0.00 C ATOM 265 OH TYR A 19 2.483 -7.449 -4.613 1.00 0.00 O ATOM 0 H TYR A 19 -3.421 -5.860 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.952 -6.793 -0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.056 -4.225 -2.099 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.026 -4.355 -0.688 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.507 -6.569 -0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.137 -4.797 -4.169 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.238 -7.655 -2.019 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.598 -5.882 -5.525 1.00 0.00 H new ATOM 0 HH TYR A 19 2.358 -7.210 -5.555 1.00 0.00 H new ATOM 275 N SER A 20 -2.443 -5.291 1.491 1.00 0.00 N ATOM 276 CA SER A 20 -3.028 -4.899 2.761 1.00 0.00 C ATOM 277 C SER A 20 -2.643 -3.480 3.140 1.00 0.00 C ATOM 278 O SER A 20 -1.465 -3.122 3.169 1.00 0.00 O ATOM 279 CB SER A 20 -2.601 -5.856 3.862 1.00 0.00 C ATOM 280 OG SER A 20 -2.946 -7.193 3.541 1.00 0.00 O ATOM 0 H SER A 20 -1.462 -5.564 1.541 1.00 0.00 H new ATOM 0 HA SER A 20 -4.111 -4.939 2.646 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.524 -5.782 4.014 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.076 -5.570 4.800 1.00 0.00 H new ATOM 0 HG SER A 20 -2.659 -7.788 4.265 1.00 0.00 H new ATOM 286 N TYR A 21 -3.663 -2.701 3.479 1.00 0.00 N ATOM 287 CA TYR A 21 -3.525 -1.269 3.754 1.00 0.00 C ATOM 288 C TYR A 21 -2.587 -0.994 4.925 1.00 0.00 C ATOM 289 O TYR A 21 -1.974 0.072 4.997 1.00 0.00 O ATOM 290 CB TYR A 21 -4.904 -0.652 4.022 1.00 0.00 C ATOM 291 CG TYR A 21 -5.744 -1.442 5.005 1.00 0.00 C ATOM 292 CD1 TYR A 21 -5.630 -1.239 6.374 1.00 0.00 C ATOM 293 CD2 TYR A 21 -6.647 -2.400 4.557 1.00 0.00 C ATOM 294 CE1 TYR A 21 -6.391 -1.965 7.270 1.00 0.00 C ATOM 295 CE2 TYR A 21 -7.415 -3.127 5.446 1.00 0.00 C ATOM 296 CZ TYR A 21 -7.283 -2.908 6.800 1.00 0.00 C ATOM 297 OH TYR A 21 -8.044 -3.634 7.691 1.00 0.00 O ATOM 0 H TYR A 21 -4.619 -3.045 3.573 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.083 -0.807 2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.771 0.361 4.403 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.445 -0.570 3.079 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.934 -0.501 6.745 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.750 -2.579 3.497 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.289 -1.796 8.332 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.116 -3.864 5.081 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.621 -4.254 7.199 1.00 0.00 H new ATOM 307 N GLN A 22 -2.474 -1.957 5.829 1.00 0.00 N ATOM 308 CA GLN A 22 -1.597 -1.829 6.985 1.00 0.00 C ATOM 309 C GLN A 22 -0.146 -1.609 6.553 1.00 0.00 C ATOM 310 O GLN A 22 0.505 -0.662 6.996 1.00 0.00 O ATOM 311 CB GLN A 22 -1.723 -3.068 7.877 1.00 0.00 C ATOM 312 CG GLN A 22 -1.649 -4.386 7.117 1.00 0.00 C ATOM 313 CD GLN A 22 -1.925 -5.596 7.993 1.00 0.00 C ATOM 314 OE1 GLN A 22 -2.751 -5.425 9.014 1.00 0.00 O flip ATOM 315 NE2 GLN A 22 -1.404 -6.683 7.745 1.00 0.00 N flip ATOM 0 H GLN A 22 -2.982 -2.840 5.784 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.904 -0.954 7.559 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -0.931 -3.047 8.626 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.670 -3.022 8.414 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.368 -4.367 6.298 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.660 -4.486 6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.773 -6.776 6.949 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.604 -7.491 8.335 1.00 0.00 H new ATOM 324 N ASP A 23 0.346 -2.473 5.676 1.00 0.00 N ATOM 325 CA ASP A 23 1.701 -2.343 5.155 1.00 0.00 C ATOM 326 C ASP A 23 1.752 -1.344 4.014 1.00 0.00 C ATOM 327 O ASP A 23 2.805 -0.808 3.704 1.00 0.00 O ATOM 328 CB ASP A 23 2.265 -3.688 4.704 1.00 0.00 C ATOM 329 CG ASP A 23 2.725 -4.546 5.867 1.00 0.00 C ATOM 330 OD1 ASP A 23 1.959 -4.699 6.840 1.00 0.00 O ATOM 331 OD2 ASP A 23 3.865 -5.050 5.830 1.00 0.00 O ATOM 0 H ASP A 23 -0.172 -3.272 5.310 1.00 0.00 H new ATOM 0 HA ASP A 23 2.323 -1.974 5.970 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.504 -4.226 4.139 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.103 -3.518 4.028 1.00 0.00 H new ATOM 336 N ILE A 24 0.614 -1.117 3.374 1.00 0.00 N ATOM 337 CA ILE A 24 0.504 -0.088 2.345 1.00 0.00 C ATOM 338 C ILE A 24 0.885 1.279 2.907 1.00 0.00 C ATOM 339 O ILE A 24 1.708 1.991 2.331 1.00 0.00 O ATOM 340 CB ILE A 24 -0.927 -0.041 1.772 1.00 0.00 C ATOM 341 CG1 ILE A 24 -1.128 -1.201 0.804 1.00 0.00 C ATOM 342 CG2 ILE A 24 -1.222 1.295 1.094 1.00 0.00 C ATOM 343 CD1 ILE A 24 -2.561 -1.393 0.374 1.00 0.00 C ATOM 0 H ILE A 24 -0.249 -1.632 3.548 1.00 0.00 H new ATOM 0 HA ILE A 24 1.195 -0.341 1.541 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.631 -0.138 2.598 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.512 -1.035 -0.080 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.773 -2.119 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.240 1.288 0.704 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.117 2.102 1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.520 1.450 0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.625 -2.236 -0.314 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.180 -1.591 1.249 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.915 -0.491 -0.124 1.00 0.00 H new ATOM 355 N GLN A 25 0.290 1.628 4.041 1.00 0.00 N ATOM 356 CA GLN A 25 0.614 2.871 4.719 1.00 0.00 C ATOM 357 C GLN A 25 2.081 2.860 5.129 1.00 0.00 C ATOM 358 O GLN A 25 2.783 3.868 5.042 1.00 0.00 O ATOM 359 CB GLN A 25 -0.280 3.052 5.944 1.00 0.00 C ATOM 360 CG GLN A 25 -0.069 4.379 6.649 1.00 0.00 C ATOM 361 CD GLN A 25 -0.949 4.537 7.870 1.00 0.00 C ATOM 362 OE1 GLN A 25 -2.069 5.045 7.785 1.00 0.00 O ATOM 363 NE2 GLN A 25 -0.445 4.109 9.016 1.00 0.00 N ATOM 0 H GLN A 25 -0.420 1.065 4.509 1.00 0.00 H new ATOM 0 HA GLN A 25 0.440 3.706 4.041 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.323 2.972 5.639 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.090 2.241 6.647 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.976 4.466 6.946 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.272 5.192 5.952 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.487 3.695 9.040 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.988 4.193 9.875 1.00 0.00 H new ATOM 372 N LYS A 26 2.529 1.689 5.555 1.00 0.00 N ATOM 373 CA LYS A 26 3.916 1.458 5.927 1.00 0.00 C ATOM 374 C LYS A 26 4.854 1.691 4.740 1.00 0.00 C ATOM 375 O LYS A 26 5.929 2.275 4.884 1.00 0.00 O ATOM 376 CB LYS A 26 4.033 0.029 6.472 1.00 0.00 C ATOM 377 CG LYS A 26 3.879 -0.049 7.984 1.00 0.00 C ATOM 378 CD LYS A 26 3.412 -1.424 8.441 1.00 0.00 C ATOM 379 CE LYS A 26 4.444 -2.503 8.168 1.00 0.00 C ATOM 380 NZ LYS A 26 3.956 -3.845 8.584 1.00 0.00 N ATOM 0 H LYS A 26 1.935 0.866 5.653 1.00 0.00 H new ATOM 0 HA LYS A 26 4.218 2.166 6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.273 -0.596 6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.002 -0.383 6.190 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.832 0.186 8.458 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.164 0.705 8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.194 -1.395 9.509 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.482 -1.677 7.932 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.685 -2.516 7.105 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.366 -2.269 8.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.589 -4.578 8.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.943 -3.903 9.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.994 -3.994 8.217 1.00 0.00 H new ATOM 394 N ALA A 27 4.434 1.255 3.566 1.00 0.00 N ATOM 395 CA ALA A 27 5.199 1.474 2.351 1.00 0.00 C ATOM 396 C ALA A 27 5.278 2.951 2.021 1.00 0.00 C ATOM 397 O ALA A 27 6.305 3.439 1.573 1.00 0.00 O ATOM 398 CB ALA A 27 4.584 0.718 1.192 1.00 0.00 C ATOM 0 H ALA A 27 3.562 0.744 3.428 1.00 0.00 H new ATOM 0 HA ALA A 27 6.210 1.102 2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.171 0.894 0.290 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.576 -0.349 1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.562 1.063 1.033 1.00 0.00 H new ATOM 404 N LEU A 28 4.186 3.659 2.258 1.00 0.00 N ATOM 405 CA LEU A 28 4.116 5.079 1.962 1.00 0.00 C ATOM 406 C LEU A 28 5.107 5.878 2.801 1.00 0.00 C ATOM 407 O LEU A 28 5.669 6.862 2.326 1.00 0.00 O ATOM 408 CB LEU A 28 2.709 5.597 2.218 1.00 0.00 C ATOM 409 CG LEU A 28 1.633 5.052 1.283 1.00 0.00 C ATOM 410 CD1 LEU A 28 0.267 5.251 1.900 1.00 0.00 C ATOM 411 CD2 LEU A 28 1.710 5.731 -0.076 1.00 0.00 C ATOM 0 H LEU A 28 3.332 3.270 2.657 1.00 0.00 H new ATOM 0 HA LEU A 28 4.374 5.208 0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.432 5.355 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.720 6.684 2.138 1.00 0.00 H new ATOM 0 HG LEU A 28 1.802 3.985 1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.496 4.860 1.228 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.217 4.723 2.852 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.094 6.314 2.066 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.935 5.329 -0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.562 6.804 0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.689 5.547 -0.520 1.00 0.00 H new ATOM 423 N VAL A 29 5.312 5.472 4.049 1.00 0.00 N ATOM 424 CA VAL A 29 6.196 6.212 4.943 1.00 0.00 C ATOM 425 C VAL A 29 7.653 6.071 4.515 1.00 0.00 C ATOM 426 O VAL A 29 8.453 6.984 4.718 1.00 0.00 O ATOM 427 CB VAL A 29 6.032 5.802 6.424 1.00 0.00 C ATOM 428 CG1 VAL A 29 4.566 5.776 6.816 1.00 0.00 C ATOM 429 CG2 VAL A 29 6.685 4.465 6.717 1.00 0.00 C ATOM 0 H VAL A 29 4.883 4.644 4.462 1.00 0.00 H new ATOM 0 HA VAL A 29 5.902 7.259 4.865 1.00 0.00 H new ATOM 0 HB VAL A 29 6.542 6.554 7.026 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.474 5.485 7.862 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.134 6.767 6.676 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.035 5.057 6.192 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.546 4.215 7.769 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.228 3.693 6.097 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.751 4.524 6.496 1.00 0.00 H new ATOM 439 N ILE A 30 8.001 4.934 3.917 1.00 0.00 N ATOM 440 CA ILE A 30 9.340 4.755 3.392 1.00 0.00 C ATOM 441 C ILE A 30 9.409 5.312 1.972 1.00 0.00 C ATOM 442 O ILE A 30 10.456 5.768 1.512 1.00 0.00 O ATOM 443 CB ILE A 30 9.792 3.259 3.473 1.00 0.00 C ATOM 444 CG1 ILE A 30 10.952 2.943 2.509 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.624 2.307 3.245 1.00 0.00 C ATOM 446 CD1 ILE A 30 10.514 2.587 1.106 1.00 0.00 C ATOM 0 H ILE A 30 7.379 4.136 3.788 1.00 0.00 H new ATOM 0 HA ILE A 30 10.044 5.314 4.008 1.00 0.00 H new ATOM 0 HB ILE A 30 10.163 3.104 4.486 1.00 0.00 H new ATOM 0 HG12 ILE A 30 11.616 3.806 2.462 1.00 0.00 H new ATOM 0 HG13 ILE A 30 11.533 2.116 2.917 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.976 1.277 3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.862 2.478 4.005 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.198 2.484 2.258 1.00 0.00 H new ATOM 0 HD11 ILE A 30 11.391 2.379 0.493 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.876 1.704 1.137 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.959 3.421 0.675 1.00 0.00 H new ATOM 458 N ALA A 31 8.266 5.321 1.302 1.00 0.00 N ATOM 459 CA ALA A 31 8.197 5.735 -0.088 1.00 0.00 C ATOM 460 C ALA A 31 7.889 7.208 -0.253 1.00 0.00 C ATOM 461 O ALA A 31 7.599 7.633 -1.360 1.00 0.00 O ATOM 462 CB ALA A 31 7.131 4.941 -0.823 1.00 0.00 C ATOM 0 H ALA A 31 7.370 5.044 1.703 1.00 0.00 H new ATOM 0 HA ALA A 31 9.185 5.545 -0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.091 5.262 -1.864 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.374 3.879 -0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.162 5.111 -0.353 1.00 0.00 H new ATOM 468 N GLN A 32 7.940 7.978 0.843 1.00 0.00 N ATOM 469 CA GLN A 32 7.545 9.399 0.832 1.00 0.00 C ATOM 470 C GLN A 32 6.249 9.594 0.039 1.00 0.00 C ATOM 471 O GLN A 32 6.139 10.494 -0.793 1.00 0.00 O ATOM 472 CB GLN A 32 8.666 10.328 0.302 1.00 0.00 C ATOM 473 CG GLN A 32 9.239 9.955 -1.058 1.00 0.00 C ATOM 474 CD GLN A 32 10.484 9.092 -0.961 1.00 0.00 C ATOM 475 OE1 GLN A 32 11.296 9.253 -0.052 1.00 0.00 O ATOM 476 NE2 GLN A 32 10.614 8.140 -1.872 1.00 0.00 N ATOM 0 H GLN A 32 8.252 7.641 1.754 1.00 0.00 H new ATOM 0 HA GLN A 32 7.368 9.687 1.868 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.275 11.344 0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.479 10.339 1.028 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.480 9.424 -1.633 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.477 10.866 -1.608 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.917 8.041 -2.610 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.412 7.505 -1.836 1.00 0.00 H new ATOM 485 N ASN A 33 5.277 8.726 0.342 1.00 0.00 N ATOM 486 CA ASN A 33 3.987 8.628 -0.364 1.00 0.00 C ATOM 487 C ASN A 33 4.142 8.608 -1.890 1.00 0.00 C ATOM 488 O ASN A 33 3.388 9.259 -2.621 1.00 0.00 O ATOM 489 CB ASN A 33 2.963 9.698 0.084 1.00 0.00 C ATOM 490 CG ASN A 33 3.409 11.141 -0.076 1.00 0.00 C ATOM 491 OD1 ASN A 33 3.953 11.740 0.852 1.00 0.00 O ATOM 492 ND2 ASN A 33 3.166 11.715 -1.244 1.00 0.00 N ATOM 0 H ASN A 33 5.365 8.054 1.104 1.00 0.00 H new ATOM 0 HA ASN A 33 3.579 7.661 -0.070 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.044 9.556 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.720 9.526 1.132 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.432 12.687 -1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.713 11.185 -1.988 1.00 0.00 H new ATOM 499 N ASN A 34 5.117 7.843 -2.366 1.00 0.00 N ATOM 500 CA ASN A 34 5.250 7.574 -3.791 1.00 0.00 C ATOM 501 C ASN A 34 4.316 6.464 -4.212 1.00 0.00 C ATOM 502 O ASN A 34 4.203 5.444 -3.535 1.00 0.00 O ATOM 503 CB ASN A 34 6.666 7.168 -4.181 1.00 0.00 C ATOM 504 CG ASN A 34 7.603 8.352 -4.298 1.00 0.00 C ATOM 505 OD1 ASN A 34 8.889 8.080 -4.226 1.00 0.00 O flip ATOM 506 ND2 ASN A 34 7.178 9.489 -4.499 1.00 0.00 N flip ATOM 0 H ASN A 34 5.827 7.398 -1.785 1.00 0.00 H new ATOM 0 HA ASN A 34 4.999 8.506 -4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.057 6.472 -3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.638 6.637 -5.132 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.173 9.657 -4.548 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.831 10.264 -4.617 1.00 0.00 H new ATOM 513 N ILE A 35 3.669 6.666 -5.343 1.00 0.00 N ATOM 514 CA ILE A 35 2.786 5.672 -5.921 1.00 0.00 C ATOM 515 C ILE A 35 3.550 4.396 -6.251 1.00 0.00 C ATOM 516 O ILE A 35 3.135 3.289 -5.909 1.00 0.00 O ATOM 517 CB ILE A 35 2.135 6.219 -7.208 1.00 0.00 C ATOM 518 CG1 ILE A 35 1.401 5.113 -7.963 1.00 0.00 C ATOM 519 CG2 ILE A 35 3.178 6.895 -8.095 1.00 0.00 C ATOM 520 CD1 ILE A 35 0.727 5.616 -9.206 1.00 0.00 C ATOM 0 H ILE A 35 3.741 7.525 -5.888 1.00 0.00 H new ATOM 0 HA ILE A 35 2.012 5.444 -5.188 1.00 0.00 H new ATOM 0 HB ILE A 35 1.398 6.970 -6.924 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.109 4.328 -8.229 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.657 4.662 -7.307 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.698 7.274 -8.997 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.635 7.723 -7.553 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.946 6.172 -8.369 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.220 4.790 -9.705 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.002 6.382 -8.940 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.473 6.042 -9.877 1.00 0.00 H new ATOM 532 N GLU A 36 4.676 4.579 -6.907 1.00 0.00 N ATOM 533 CA GLU A 36 5.475 3.476 -7.399 1.00 0.00 C ATOM 534 C GLU A 36 6.187 2.761 -6.257 1.00 0.00 C ATOM 535 O GLU A 36 6.124 1.539 -6.143 1.00 0.00 O ATOM 536 CB GLU A 36 6.517 4.000 -8.383 1.00 0.00 C ATOM 537 CG GLU A 36 5.953 4.904 -9.460 1.00 0.00 C ATOM 538 CD GLU A 36 7.040 5.477 -10.344 1.00 0.00 C ATOM 539 OE1 GLU A 36 7.571 6.559 -10.011 1.00 0.00 O ATOM 540 OE2 GLU A 36 7.388 4.833 -11.355 1.00 0.00 O ATOM 0 H GLU A 36 5.064 5.499 -7.115 1.00 0.00 H new ATOM 0 HA GLU A 36 4.809 2.768 -7.893 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.281 4.546 -7.830 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.011 3.152 -8.858 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.246 4.343 -10.071 1.00 0.00 H new ATOM 0 HG3 GLU A 36 5.396 5.718 -8.996 1.00 0.00 H new ATOM 547 N MET A 37 6.856 3.525 -5.407 1.00 0.00 N ATOM 548 CA MET A 37 7.700 2.937 -4.371 1.00 0.00 C ATOM 549 C MET A 37 6.863 2.195 -3.331 1.00 0.00 C ATOM 550 O MET A 37 7.281 1.164 -2.811 1.00 0.00 O ATOM 551 CB MET A 37 8.595 4.007 -3.713 1.00 0.00 C ATOM 552 CG MET A 37 9.542 3.446 -2.659 1.00 0.00 C ATOM 553 SD MET A 37 10.774 2.322 -3.342 1.00 0.00 S ATOM 554 CE MET A 37 11.752 3.451 -4.333 1.00 0.00 C ATOM 0 H MET A 37 6.834 4.545 -5.411 1.00 0.00 H new ATOM 0 HA MET A 37 8.353 2.206 -4.847 1.00 0.00 H new ATOM 0 HB2 MET A 37 9.180 4.505 -4.486 1.00 0.00 H new ATOM 0 HB3 MET A 37 7.962 4.766 -3.253 1.00 0.00 H new ATOM 0 HG2 MET A 37 10.049 4.271 -2.159 1.00 0.00 H new ATOM 0 HG3 MET A 37 8.962 2.922 -1.900 1.00 0.00 H new ATOM 0 HE1 MET A 37 12.710 2.989 -4.573 1.00 0.00 H new ATOM 0 HE2 MET A 37 11.219 3.681 -5.256 1.00 0.00 H new ATOM 0 HE3 MET A 37 11.923 4.371 -3.774 1.00 0.00 H new ATOM 564 N ALA A 38 5.672 2.702 -3.054 1.00 0.00 N ATOM 565 CA ALA A 38 4.770 2.062 -2.103 1.00 0.00 C ATOM 566 C ALA A 38 4.308 0.691 -2.581 1.00 0.00 C ATOM 567 O ALA A 38 4.423 -0.298 -1.857 1.00 0.00 O ATOM 568 CB ALA A 38 3.578 2.954 -1.856 1.00 0.00 C ATOM 0 H ALA A 38 5.305 3.556 -3.474 1.00 0.00 H new ATOM 0 HA ALA A 38 5.320 1.911 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.905 2.474 -1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.915 3.907 -1.449 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.051 3.126 -2.795 1.00 0.00 H new ATOM 574 N LYS A 39 3.794 0.633 -3.807 1.00 0.00 N ATOM 575 CA LYS A 39 3.318 -0.630 -4.367 1.00 0.00 C ATOM 576 C LYS A 39 4.468 -1.629 -4.488 1.00 0.00 C ATOM 577 O LYS A 39 4.271 -2.839 -4.374 1.00 0.00 O ATOM 578 CB LYS A 39 2.656 -0.425 -5.736 1.00 0.00 C ATOM 579 CG LYS A 39 3.584 0.141 -6.793 1.00 0.00 C ATOM 580 CD LYS A 39 2.984 0.053 -8.188 1.00 0.00 C ATOM 581 CE LYS A 39 1.902 1.077 -8.401 1.00 0.00 C ATOM 582 NZ LYS A 39 1.069 0.771 -9.595 1.00 0.00 N ATOM 0 H LYS A 39 3.697 1.437 -4.427 1.00 0.00 H new ATOM 0 HA LYS A 39 2.568 -1.029 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.265 -1.380 -6.085 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.804 0.245 -5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 39 3.806 1.182 -6.560 1.00 0.00 H new ATOM 0 HG3 LYS A 39 4.530 -0.400 -6.771 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.769 0.195 -8.930 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.575 -0.945 -8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 39 1.266 1.121 -7.517 1.00 0.00 H new ATOM 0 HE3 LYS A 39 2.354 2.062 -8.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.079 1.585 -10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.454 -0.064 -10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.092 0.578 -9.296 1.00 0.00 H new ATOM 596 N ASN A 40 5.675 -1.110 -4.690 1.00 0.00 N ATOM 597 CA ASN A 40 6.851 -1.960 -4.847 1.00 0.00 C ATOM 598 C ASN A 40 7.323 -2.482 -3.502 1.00 0.00 C ATOM 599 O ASN A 40 7.756 -3.622 -3.395 1.00 0.00 O ATOM 600 CB ASN A 40 7.991 -1.213 -5.548 1.00 0.00 C ATOM 601 CG ASN A 40 7.924 -1.322 -7.063 1.00 0.00 C ATOM 602 OD1 ASN A 40 8.465 -2.258 -7.655 1.00 0.00 O ATOM 603 ND2 ASN A 40 7.274 -0.362 -7.701 1.00 0.00 N ATOM 0 H ASN A 40 5.865 -0.109 -4.749 1.00 0.00 H new ATOM 0 HA ASN A 40 6.561 -2.805 -5.471 1.00 0.00 H new ATOM 0 HB2 ASN A 40 7.960 -0.162 -5.262 1.00 0.00 H new ATOM 0 HB3 ASN A 40 8.946 -1.609 -5.202 1.00 0.00 H new ATOM 0 HD21 ASN A 40 7.208 -0.380 -8.719 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.839 0.396 -7.175 1.00 0.00 H new ATOM 610 N ILE A 41 7.231 -1.655 -2.471 1.00 0.00 N ATOM 611 CA ILE A 41 7.605 -2.080 -1.134 1.00 0.00 C ATOM 612 C ILE A 41 6.668 -3.169 -0.639 1.00 0.00 C ATOM 613 O ILE A 41 7.105 -4.102 0.024 1.00 0.00 O ATOM 614 CB ILE A 41 7.672 -0.898 -0.143 1.00 0.00 C ATOM 615 CG1 ILE A 41 8.929 -0.081 -0.426 1.00 0.00 C ATOM 616 CG2 ILE A 41 7.669 -1.376 1.306 1.00 0.00 C ATOM 617 CD1 ILE A 41 10.214 -0.883 -0.298 1.00 0.00 C ATOM 0 H ILE A 41 6.902 -0.692 -2.535 1.00 0.00 H new ATOM 0 HA ILE A 41 8.612 -2.494 -1.191 1.00 0.00 H new ATOM 0 HB ILE A 41 6.785 -0.279 -0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 41 8.866 0.331 -1.433 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.967 0.763 0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 41 7.717 -0.515 1.973 1.00 0.00 H new ATOM 0 HG22 ILE A 41 6.755 -1.937 1.502 1.00 0.00 H new ATOM 0 HG23 ILE A 41 8.533 -2.018 1.479 1.00 0.00 H new ATOM 0 HD11 ILE A 41 11.067 -0.240 -0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.300 -1.273 0.716 1.00 0.00 H new ATOM 0 HD13 ILE A 41 10.197 -1.712 -1.006 1.00 0.00 H new ATOM 629 N LEU A 42 5.384 -3.063 -0.960 1.00 0.00 N ATOM 630 CA LEU A 42 4.469 -4.174 -0.715 1.00 0.00 C ATOM 631 C LEU A 42 5.018 -5.421 -1.408 1.00 0.00 C ATOM 632 O LEU A 42 5.323 -6.413 -0.764 1.00 0.00 O ATOM 633 CB LEU A 42 3.050 -3.862 -1.216 1.00 0.00 C ATOM 634 CG LEU A 42 2.178 -2.992 -0.291 1.00 0.00 C ATOM 635 CD1 LEU A 42 1.220 -3.870 0.490 1.00 0.00 C ATOM 636 CD2 LEU A 42 3.013 -2.191 0.689 1.00 0.00 C ATOM 0 H LEU A 42 4.958 -2.238 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 42 4.398 -4.342 0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.130 -3.362 -2.181 1.00 0.00 H new ATOM 0 HB3 LEU A 42 2.532 -4.806 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 42 1.630 -2.296 -0.925 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.606 -3.249 1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.578 -4.414 -0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.786 -4.580 1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.357 -1.592 1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.596 -2.871 1.311 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.687 -1.534 0.140 1.00 0.00 H new ATOM 648 N ARG A 43 5.210 -5.312 -2.720 1.00 0.00 N ATOM 649 CA ARG A 43 5.790 -6.383 -3.535 1.00 0.00 C ATOM 650 C ARG A 43 7.059 -6.980 -2.898 1.00 0.00 C ATOM 651 O ARG A 43 7.257 -8.195 -2.902 1.00 0.00 O ATOM 652 CB ARG A 43 6.089 -5.821 -4.933 1.00 0.00 C ATOM 653 CG ARG A 43 7.079 -6.630 -5.748 1.00 0.00 C ATOM 654 CD ARG A 43 8.381 -5.863 -5.885 1.00 0.00 C ATOM 655 NE ARG A 43 9.409 -6.591 -6.622 1.00 0.00 N ATOM 656 CZ ARG A 43 9.754 -6.317 -7.882 1.00 0.00 C ATOM 657 NH1 ARG A 43 9.055 -5.439 -8.595 1.00 0.00 N ATOM 658 NH2 ARG A 43 10.788 -6.934 -8.441 1.00 0.00 N ATOM 0 H ARG A 43 4.968 -4.476 -3.252 1.00 0.00 H new ATOM 0 HA ARG A 43 5.072 -7.200 -3.604 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.154 -5.752 -5.489 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.472 -4.806 -4.826 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.261 -7.591 -5.266 1.00 0.00 H new ATOM 0 HG3 ARG A 43 6.665 -6.841 -6.734 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.185 -4.917 -6.389 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.759 -5.623 -4.891 1.00 0.00 H new ATOM 0 HE ARG A 43 9.892 -7.353 -6.147 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.250 -4.970 -8.180 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.324 -5.234 -9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.322 -7.620 -7.907 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.049 -6.722 -9.404 1.00 0.00 H new ATOM 672 N GLU A 44 7.904 -6.120 -2.343 1.00 0.00 N ATOM 673 CA GLU A 44 9.169 -6.543 -1.745 1.00 0.00 C ATOM 674 C GLU A 44 8.990 -7.112 -0.337 1.00 0.00 C ATOM 675 O GLU A 44 9.645 -8.084 0.037 1.00 0.00 O ATOM 676 CB GLU A 44 10.131 -5.358 -1.690 1.00 0.00 C ATOM 677 CG GLU A 44 10.601 -4.898 -3.057 1.00 0.00 C ATOM 678 CD GLU A 44 11.817 -4.007 -2.973 1.00 0.00 C ATOM 679 OE1 GLU A 44 11.661 -2.797 -2.722 1.00 0.00 O ATOM 680 OE2 GLU A 44 12.941 -4.521 -3.150 1.00 0.00 O ATOM 0 H GLU A 44 7.736 -5.115 -2.294 1.00 0.00 H new ATOM 0 HA GLU A 44 9.573 -7.337 -2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 44 9.642 -4.526 -1.183 1.00 0.00 H new ATOM 0 HB3 GLU A 44 10.998 -5.632 -1.089 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.832 -5.768 -3.671 1.00 0.00 H new ATOM 0 HG3 GLU A 44 9.794 -4.362 -3.555 1.00 0.00 H new ATOM 687 N PHE A 45 8.107 -6.504 0.428 1.00 0.00 N ATOM 688 CA PHE A 45 7.957 -6.812 1.846 1.00 0.00 C ATOM 689 C PHE A 45 6.761 -7.717 2.116 1.00 0.00 C ATOM 690 O PHE A 45 6.910 -8.896 2.438 1.00 0.00 O ATOM 691 CB PHE A 45 7.791 -5.504 2.627 1.00 0.00 C ATOM 692 CG PHE A 45 9.090 -4.868 3.034 1.00 0.00 C ATOM 693 CD1 PHE A 45 9.834 -4.141 2.121 1.00 0.00 C ATOM 694 CD2 PHE A 45 9.566 -4.998 4.329 1.00 0.00 C ATOM 695 CE1 PHE A 45 11.027 -3.551 2.491 1.00 0.00 C ATOM 696 CE2 PHE A 45 10.758 -4.411 4.704 1.00 0.00 C ATOM 697 CZ PHE A 45 11.490 -3.687 3.782 1.00 0.00 C ATOM 0 H PHE A 45 7.471 -5.782 0.090 1.00 0.00 H new ATOM 0 HA PHE A 45 8.851 -7.345 2.169 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.227 -4.798 2.018 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.198 -5.699 3.520 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.478 -4.034 1.107 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.999 -5.564 5.053 1.00 0.00 H new ATOM 0 HE1 PHE A 45 11.596 -2.984 1.769 1.00 0.00 H new ATOM 0 HE2 PHE A 45 11.118 -4.517 5.717 1.00 0.00 H new ATOM 0 HZ PHE A 45 12.424 -3.228 4.073 1.00 0.00 H new ATOM 707 N VAL A 46 5.587 -7.139 1.973 1.00 0.00 N ATOM 708 CA VAL A 46 4.339 -7.765 2.363 1.00 0.00 C ATOM 709 C VAL A 46 3.696 -8.536 1.213 1.00 0.00 C ATOM 710 O VAL A 46 3.588 -8.046 0.093 1.00 0.00 O ATOM 711 CB VAL A 46 3.382 -6.681 2.901 1.00 0.00 C ATOM 712 CG1 VAL A 46 3.752 -5.329 2.317 1.00 0.00 C ATOM 713 CG2 VAL A 46 1.928 -7.006 2.597 1.00 0.00 C ATOM 0 H VAL A 46 5.470 -6.207 1.576 1.00 0.00 H new ATOM 0 HA VAL A 46 4.549 -8.495 3.145 1.00 0.00 H new ATOM 0 HB VAL A 46 3.489 -6.651 3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.072 -4.568 2.701 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.774 -5.078 2.600 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.675 -5.369 1.230 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.288 -6.217 2.993 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.789 -7.078 1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.663 -7.956 3.061 1.00 0.00 H new ATOM 723 N SER A 47 3.239 -9.733 1.503 1.00 0.00 N ATOM 724 CA SER A 47 2.690 -10.588 0.474 1.00 0.00 C ATOM 725 C SER A 47 1.176 -10.634 0.557 1.00 0.00 C ATOM 726 O SER A 47 0.583 -10.243 1.566 1.00 0.00 O ATOM 727 CB SER A 47 3.251 -11.996 0.601 1.00 0.00 C ATOM 728 OG SER A 47 4.666 -11.979 0.712 1.00 0.00 O ATOM 0 H SER A 47 3.236 -10.136 2.440 1.00 0.00 H new ATOM 0 HA SER A 47 2.974 -10.173 -0.493 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.821 -12.483 1.476 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.959 -12.586 -0.268 1.00 0.00 H new ATOM 0 HG SER A 47 4.999 -12.897 0.794 1.00 0.00 H new