USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 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 Single : A 10 LYS NZ :NH3+ -149:sc= -0.465 (180deg=-2.56!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 161:sc= -0.198 (180deg=-0.899) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 156:sc= -0.171 (180deg=-0.676) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 33 ASN : amide:sc=-0.000743 X(o=-0.00074,f=-0.00017) USER MOD Single : A 34 ASN :FLIP amide:sc=-0.00324 F(o=-1,f=-0.0032) USER MOD Single : A 40 SER OG : rot 62:sc= 0.0726 USER MOD ----------------------------------------------------------------- ATOM 58 N VAL A 7 7.221 8.319 -0.415 1.00 0.00 N ATOM 59 CA VAL A 7 6.213 7.427 0.145 1.00 0.00 C ATOM 60 C VAL A 7 4.885 7.554 -0.596 1.00 0.00 C ATOM 61 O VAL A 7 4.231 6.553 -0.885 1.00 0.00 O ATOM 62 CB VAL A 7 5.984 7.702 1.644 1.00 0.00 C ATOM 63 CG1 VAL A 7 7.167 7.208 2.462 1.00 0.00 C ATOM 64 CG2 VAL A 7 5.742 9.185 1.888 1.00 0.00 C ATOM 0 HA VAL A 7 6.593 6.412 0.025 1.00 0.00 H new ATOM 0 HB VAL A 7 5.095 7.157 1.962 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.989 7.410 3.518 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.289 6.135 2.313 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.072 7.724 2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.583 9.357 2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.609 9.755 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.861 9.506 1.333 1.00 0.00 H new ATOM 74 N ASP A 8 4.499 8.789 -0.905 1.00 0.00 N ATOM 75 CA ASP A 8 3.247 9.053 -1.611 1.00 0.00 C ATOM 76 C ASP A 8 3.153 8.228 -2.888 1.00 0.00 C ATOM 77 O ASP A 8 2.081 7.740 -3.242 1.00 0.00 O ATOM 78 CB ASP A 8 3.138 10.538 -1.951 1.00 0.00 C ATOM 79 CG ASP A 8 3.201 11.421 -0.720 1.00 0.00 C ATOM 80 OD1 ASP A 8 4.322 11.725 -0.263 1.00 0.00 O ATOM 81 OD2 ASP A 8 2.127 11.807 -0.210 1.00 0.00 O ATOM 0 H ASP A 8 5.036 9.625 -0.677 1.00 0.00 H new ATOM 0 HA ASP A 8 2.425 8.769 -0.954 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.944 10.812 -2.632 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.201 10.719 -2.477 1.00 0.00 H new ATOM 86 N ALA A 9 4.276 8.082 -3.581 1.00 0.00 N ATOM 87 CA ALA A 9 4.315 7.310 -4.817 1.00 0.00 C ATOM 88 C ALA A 9 3.881 5.872 -4.569 1.00 0.00 C ATOM 89 O ALA A 9 3.136 5.294 -5.360 1.00 0.00 O ATOM 90 CB ALA A 9 5.708 7.349 -5.420 1.00 0.00 C ATOM 0 H ALA A 9 5.171 8.488 -3.308 1.00 0.00 H new ATOM 0 HA ALA A 9 3.617 7.759 -5.524 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.722 6.768 -6.342 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.982 8.381 -5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.422 6.925 -4.714 1.00 0.00 H new ATOM 96 N LYS A 10 4.354 5.299 -3.468 1.00 0.00 N ATOM 97 CA LYS A 10 4.005 3.931 -3.117 1.00 0.00 C ATOM 98 C LYS A 10 2.534 3.851 -2.728 1.00 0.00 C ATOM 99 O LYS A 10 1.823 2.919 -3.108 1.00 0.00 O ATOM 100 CB LYS A 10 4.882 3.430 -1.964 1.00 0.00 C ATOM 101 CG LYS A 10 6.362 3.772 -2.110 1.00 0.00 C ATOM 102 CD LYS A 10 6.901 3.465 -3.490 1.00 0.00 C ATOM 103 CE LYS A 10 6.991 1.979 -3.729 1.00 0.00 C ATOM 104 NZ LYS A 10 7.677 1.275 -2.610 1.00 0.00 N ATOM 0 H LYS A 10 4.978 5.760 -2.806 1.00 0.00 H new ATOM 0 HA LYS A 10 4.179 3.295 -3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.513 3.855 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.777 2.348 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.509 4.830 -1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.934 3.214 -1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.256 3.917 -4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.888 3.914 -3.605 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.988 1.570 -3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.529 1.793 -4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.179 0.442 -2.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.359 1.919 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.973 0.971 -1.907 1.00 0.00 H new ATOM 118 N ILE A 11 2.080 4.842 -1.969 1.00 0.00 N ATOM 119 CA ILE A 11 0.694 4.886 -1.540 1.00 0.00 C ATOM 120 C ILE A 11 -0.233 4.887 -2.746 1.00 0.00 C ATOM 121 O ILE A 11 -1.085 4.010 -2.882 1.00 0.00 O ATOM 122 CB ILE A 11 0.405 6.125 -0.680 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.356 6.164 0.520 1.00 0.00 C ATOM 124 CG2 ILE A 11 -1.049 6.102 -0.228 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.138 7.350 1.436 1.00 0.00 C ATOM 0 H ILE A 11 2.651 5.621 -1.641 1.00 0.00 H new ATOM 0 HA ILE A 11 0.514 3.997 -0.936 1.00 0.00 H new ATOM 0 HB ILE A 11 0.570 7.027 -1.269 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.237 5.246 1.096 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.384 6.182 0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.254 6.981 0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.702 6.106 -1.101 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.233 5.202 0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.849 7.308 2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.286 8.274 0.877 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.122 7.323 1.830 1.00 0.00 H new ATOM 137 N ALA A 12 -0.069 5.882 -3.612 1.00 0.00 N ATOM 138 CA ALA A 12 -0.876 5.974 -4.820 1.00 0.00 C ATOM 139 C ALA A 12 -0.750 4.683 -5.612 1.00 0.00 C ATOM 140 O ALA A 12 -1.720 4.201 -6.204 1.00 0.00 O ATOM 141 CB ALA A 12 -0.446 7.167 -5.662 1.00 0.00 C ATOM 0 H ALA A 12 0.613 6.632 -3.499 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.920 6.120 -4.543 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.061 7.219 -6.561 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.569 8.083 -5.085 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.601 7.054 -5.945 1.00 0.00 H new ATOM 147 N LYS A 13 0.461 4.127 -5.611 1.00 0.00 N ATOM 148 CA LYS A 13 0.726 2.875 -6.303 1.00 0.00 C ATOM 149 C LYS A 13 -0.270 1.817 -5.845 1.00 0.00 C ATOM 150 O LYS A 13 -0.685 0.959 -6.624 1.00 0.00 O ATOM 151 CB LYS A 13 2.159 2.410 -6.039 1.00 0.00 C ATOM 152 CG LYS A 13 2.589 1.226 -6.890 1.00 0.00 C ATOM 153 CD LYS A 13 2.520 1.548 -8.372 1.00 0.00 C ATOM 154 CE LYS A 13 3.325 0.557 -9.186 1.00 0.00 C ATOM 155 NZ LYS A 13 3.272 0.857 -10.644 1.00 0.00 N ATOM 0 H LYS A 13 1.271 4.527 -5.138 1.00 0.00 H new ATOM 0 HA LYS A 13 0.612 3.031 -7.376 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.840 3.242 -6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.256 2.143 -4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.607 0.939 -6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.950 0.370 -6.673 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.481 1.535 -8.702 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.896 2.556 -8.546 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.362 0.571 -8.851 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.946 -0.450 -9.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.836 0.155 -11.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.285 0.819 -10.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.657 1.807 -10.817 1.00 0.00 H new ATOM 169 N LEU A 14 -0.650 1.885 -4.567 1.00 0.00 N ATOM 170 CA LEU A 14 -1.619 0.947 -4.011 1.00 0.00 C ATOM 171 C LEU A 14 -3.041 1.449 -4.236 1.00 0.00 C ATOM 172 O LEU A 14 -3.982 0.659 -4.324 1.00 0.00 O ATOM 173 CB LEU A 14 -1.376 0.730 -2.516 1.00 0.00 C ATOM 174 CG LEU A 14 -0.375 -0.375 -2.175 1.00 0.00 C ATOM 175 CD1 LEU A 14 1.051 0.115 -2.365 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.592 -0.868 -0.754 1.00 0.00 C ATOM 0 H LEU A 14 -0.302 2.577 -3.903 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.493 -0.006 -4.525 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.023 1.665 -2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.328 0.496 -2.039 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.539 -1.210 -2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.747 -0.686 -2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.197 0.415 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.233 0.968 -1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.128 -1.654 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.457 -0.041 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.603 -1.263 -0.656 1.00 0.00 H new ATOM 188 N MET A 15 -3.190 2.768 -4.329 1.00 0.00 N ATOM 189 CA MET A 15 -4.497 3.375 -4.552 1.00 0.00 C ATOM 190 C MET A 15 -5.063 2.939 -5.895 1.00 0.00 C ATOM 191 O MET A 15 -6.275 2.984 -6.113 1.00 0.00 O ATOM 192 CB MET A 15 -4.400 4.900 -4.490 1.00 0.00 C ATOM 193 CG MET A 15 -4.056 5.431 -3.107 1.00 0.00 C ATOM 194 SD MET A 15 -3.963 7.231 -3.055 1.00 0.00 S ATOM 195 CE MET A 15 -5.619 7.674 -3.577 1.00 0.00 C ATOM 0 H MET A 15 -2.422 3.435 -4.253 1.00 0.00 H new ATOM 0 HA MET A 15 -5.170 3.038 -3.763 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.643 5.237 -5.198 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.349 5.330 -4.810 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.807 5.089 -2.394 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.101 5.013 -2.789 1.00 0.00 H new ATOM 0 HE1 MET A 15 -5.831 8.701 -3.281 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.695 7.586 -4.661 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.340 7.005 -3.107 1.00 0.00 H new ATOM 205 N GLY A 16 -4.173 2.528 -6.797 1.00 0.00 N ATOM 206 CA GLY A 16 -4.596 2.070 -8.108 1.00 0.00 C ATOM 207 C GLY A 16 -5.760 1.108 -8.025 1.00 0.00 C ATOM 208 O GLY A 16 -6.810 1.334 -8.629 1.00 0.00 O ATOM 0 H GLY A 16 -3.165 2.505 -6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.878 2.928 -8.718 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.759 1.584 -8.609 1.00 0.00 H new ATOM 212 N GLU A 17 -5.570 0.031 -7.274 1.00 0.00 N ATOM 213 CA GLU A 17 -6.612 -0.974 -7.094 1.00 0.00 C ATOM 214 C GLU A 17 -7.865 -0.347 -6.490 1.00 0.00 C ATOM 215 O GLU A 17 -8.983 -0.636 -6.915 1.00 0.00 O ATOM 216 CB GLU A 17 -6.107 -2.107 -6.199 1.00 0.00 C ATOM 217 CG GLU A 17 -5.160 -3.054 -6.912 1.00 0.00 C ATOM 218 CD GLU A 17 -4.341 -3.894 -5.952 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.265 -3.424 -5.523 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.774 -5.019 -5.628 1.00 0.00 O ATOM 0 H GLU A 17 -4.702 -0.170 -6.778 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.866 -1.383 -8.072 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.600 -1.680 -5.334 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.960 -2.672 -5.822 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.734 -3.711 -7.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.488 -2.479 -7.549 1.00 0.00 H new ATOM 227 N GLY A 18 -7.664 0.515 -5.497 1.00 0.00 N ATOM 228 CA GLY A 18 -8.779 1.180 -4.850 1.00 0.00 C ATOM 229 C GLY A 18 -9.207 0.496 -3.565 1.00 0.00 C ATOM 230 O GLY A 18 -10.092 -0.359 -3.574 1.00 0.00 O ATOM 0 H GLY A 18 -6.746 0.764 -5.129 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.504 2.212 -4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.624 1.214 -5.537 1.00 0.00 H new ATOM 234 N TYR A 19 -8.577 0.878 -2.459 1.00 0.00 N ATOM 235 CA TYR A 19 -8.893 0.302 -1.157 1.00 0.00 C ATOM 236 C TYR A 19 -8.649 1.312 -0.043 1.00 0.00 C ATOM 237 O TYR A 19 -8.239 2.445 -0.301 1.00 0.00 O ATOM 238 CB TYR A 19 -8.056 -0.954 -0.911 1.00 0.00 C ATOM 239 CG TYR A 19 -8.791 -2.243 -1.205 1.00 0.00 C ATOM 240 CD1 TYR A 19 -9.575 -2.856 -0.234 1.00 0.00 C ATOM 241 CD2 TYR A 19 -8.699 -2.848 -2.451 1.00 0.00 C ATOM 242 CE1 TYR A 19 -10.246 -4.034 -0.499 1.00 0.00 C ATOM 243 CE2 TYR A 19 -9.368 -4.027 -2.723 1.00 0.00 C ATOM 244 CZ TYR A 19 -10.139 -4.616 -1.744 1.00 0.00 C ATOM 245 OH TYR A 19 -10.806 -5.789 -2.012 1.00 0.00 O ATOM 0 H TYR A 19 -7.843 1.586 -2.439 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.949 0.032 -1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.159 -0.909 -1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.727 -0.963 0.128 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -9.661 -2.404 0.743 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.095 -2.390 -3.220 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.852 -4.497 0.266 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.287 -4.484 -3.698 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.625 -6.064 -2.935 1.00 0.00 H new ATOM 255 N ALA A 20 -8.905 0.897 1.192 1.00 0.00 N ATOM 256 CA ALA A 20 -8.705 1.764 2.346 1.00 0.00 C ATOM 257 C ALA A 20 -7.279 2.298 2.381 1.00 0.00 C ATOM 258 O ALA A 20 -6.329 1.573 2.086 1.00 0.00 O ATOM 259 CB ALA A 20 -9.013 1.009 3.631 1.00 0.00 C ATOM 0 H ALA A 20 -9.252 -0.035 1.420 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.387 2.610 2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.860 1.668 4.486 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.049 0.671 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.351 0.147 3.714 1.00 0.00 H new ATOM 265 N PHE A 21 -7.133 3.569 2.742 1.00 0.00 N ATOM 266 CA PHE A 21 -5.818 4.188 2.817 1.00 0.00 C ATOM 267 C PHE A 21 -5.063 3.640 4.016 1.00 0.00 C ATOM 268 O PHE A 21 -3.836 3.546 4.009 1.00 0.00 O ATOM 269 CB PHE A 21 -5.941 5.712 2.912 1.00 0.00 C ATOM 270 CG PHE A 21 -6.698 6.187 4.121 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.083 6.240 4.110 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.026 6.580 5.267 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.782 6.677 5.218 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.720 7.018 6.378 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.100 7.065 6.354 1.00 0.00 C ATOM 0 H PHE A 21 -7.907 4.187 2.986 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.265 3.951 1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.942 6.147 2.927 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.437 6.083 2.015 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.622 5.936 3.225 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.947 6.543 5.292 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -9.861 6.715 5.196 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.184 7.323 7.264 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.645 7.405 7.222 1.00 0.00 H new ATOM 285 N GLU A 22 -5.818 3.269 5.042 1.00 0.00 N ATOM 286 CA GLU A 22 -5.240 2.715 6.258 1.00 0.00 C ATOM 287 C GLU A 22 -4.527 1.405 5.954 1.00 0.00 C ATOM 288 O GLU A 22 -3.432 1.151 6.455 1.00 0.00 O ATOM 289 CB GLU A 22 -6.329 2.484 7.308 1.00 0.00 C ATOM 290 CG GLU A 22 -7.007 3.763 7.774 1.00 0.00 C ATOM 291 CD GLU A 22 -8.123 3.503 8.766 1.00 0.00 C ATOM 292 OE1 GLU A 22 -7.820 3.315 9.964 1.00 0.00 O ATOM 293 OE2 GLU A 22 -9.299 3.485 8.346 1.00 0.00 O ATOM 0 H GLU A 22 -6.835 3.342 5.055 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.516 3.428 6.652 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.082 1.813 6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.890 1.981 8.170 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.265 4.418 8.231 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.410 4.292 6.910 1.00 0.00 H new ATOM 300 N GLU A 23 -5.156 0.575 5.127 1.00 0.00 N ATOM 301 CA GLU A 23 -4.585 -0.710 4.747 1.00 0.00 C ATOM 302 C GLU A 23 -3.348 -0.524 3.874 1.00 0.00 C ATOM 303 O GLU A 23 -2.453 -1.370 3.859 1.00 0.00 O ATOM 304 CB GLU A 23 -5.625 -1.549 4.010 1.00 0.00 C ATOM 305 CG GLU A 23 -6.775 -1.978 4.898 1.00 0.00 C ATOM 306 CD GLU A 23 -7.676 -3.003 4.238 1.00 0.00 C ATOM 307 OE1 GLU A 23 -7.384 -4.211 4.353 1.00 0.00 O ATOM 308 OE2 GLU A 23 -8.674 -2.597 3.604 1.00 0.00 O ATOM 0 H GLU A 23 -6.064 0.772 4.707 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.284 -1.230 5.656 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.016 -0.976 3.169 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.143 -2.434 3.596 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.378 -2.393 5.824 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.365 -1.103 5.169 1.00 0.00 H new ATOM 315 N VAL A 24 -3.304 0.590 3.154 1.00 0.00 N ATOM 316 CA VAL A 24 -2.188 0.894 2.267 1.00 0.00 C ATOM 317 C VAL A 24 -0.908 1.190 3.041 1.00 0.00 C ATOM 318 O VAL A 24 0.111 0.529 2.844 1.00 0.00 O ATOM 319 CB VAL A 24 -2.513 2.099 1.367 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.319 2.468 0.498 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.732 1.806 0.504 1.00 0.00 C ATOM 0 H VAL A 24 -4.034 1.302 3.168 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.029 0.007 1.654 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.739 2.950 2.009 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.575 3.322 -0.128 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.472 2.725 1.134 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.054 1.621 -0.135 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.948 2.669 -0.126 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.533 0.938 -0.125 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.590 1.601 1.144 1.00 0.00 H new ATOM 331 N LYS A 25 -0.966 2.179 3.925 1.00 0.00 N ATOM 332 CA LYS A 25 0.203 2.568 4.705 1.00 0.00 C ATOM 333 C LYS A 25 0.562 1.514 5.743 1.00 0.00 C ATOM 334 O LYS A 25 1.737 1.322 6.055 1.00 0.00 O ATOM 335 CB LYS A 25 -0.019 3.924 5.375 1.00 0.00 C ATOM 336 CG LYS A 25 0.167 5.095 4.428 1.00 0.00 C ATOM 337 CD LYS A 25 -1.006 5.246 3.480 1.00 0.00 C ATOM 338 CE LYS A 25 -2.168 5.970 4.139 1.00 0.00 C ATOM 339 NZ LYS A 25 -1.806 7.359 4.533 1.00 0.00 N ATOM 0 H LYS A 25 -1.806 2.724 4.119 1.00 0.00 H new ATOM 0 HA LYS A 25 1.042 2.653 4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.026 3.957 5.790 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.673 4.027 6.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.289 6.012 5.004 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.083 4.956 3.853 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.690 5.796 2.594 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.333 4.262 3.145 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.015 5.996 3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.489 5.415 5.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.667 7.939 4.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.334 7.345 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.163 7.765 3.823 1.00 0.00 H new ATOM 353 N ARG A 26 -0.444 0.830 6.281 1.00 0.00 N ATOM 354 CA ARG A 26 -0.190 -0.207 7.272 1.00 0.00 C ATOM 355 C ARG A 26 0.512 -1.387 6.613 1.00 0.00 C ATOM 356 O ARG A 26 1.348 -2.048 7.227 1.00 0.00 O ATOM 357 CB ARG A 26 -1.492 -0.663 7.942 1.00 0.00 C ATOM 358 CG ARG A 26 -2.198 -1.795 7.218 1.00 0.00 C ATOM 359 CD ARG A 26 -3.545 -2.089 7.846 1.00 0.00 C ATOM 360 NE ARG A 26 -3.423 -2.491 9.245 1.00 0.00 N ATOM 361 CZ ARG A 26 -4.455 -2.856 10.001 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.681 -2.875 9.494 1.00 0.00 N ATOM 363 NH2 ARG A 26 -4.262 -3.201 11.267 1.00 0.00 N ATOM 0 H ARG A 26 -1.427 0.973 6.051 1.00 0.00 H new ATOM 0 HA ARG A 26 0.455 0.206 8.047 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.272 -0.979 8.962 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.170 0.188 8.012 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.332 -1.532 6.169 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.578 -2.691 7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.177 -1.204 7.777 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.042 -2.880 7.284 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.494 -2.492 9.666 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.835 -2.609 8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.470 -3.155 10.077 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.322 -3.187 11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.054 -3.481 11.846 1.00 0.00 H new ATOM 377 N ALA A 27 0.164 -1.645 5.352 1.00 0.00 N ATOM 378 CA ALA A 27 0.772 -2.740 4.605 1.00 0.00 C ATOM 379 C ALA A 27 2.194 -2.385 4.190 1.00 0.00 C ATOM 380 O ALA A 27 3.076 -3.245 4.154 1.00 0.00 O ATOM 381 CB ALA A 27 -0.066 -3.084 3.383 1.00 0.00 C ATOM 0 H ALA A 27 -0.532 -1.112 4.831 1.00 0.00 H new ATOM 0 HA ALA A 27 0.812 -3.614 5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.404 -3.903 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.065 -3.384 3.700 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.138 -2.211 2.734 1.00 0.00 H new ATOM 387 N LEU A 28 2.411 -1.111 3.878 1.00 0.00 N ATOM 388 CA LEU A 28 3.727 -0.634 3.470 1.00 0.00 C ATOM 389 C LEU A 28 4.669 -0.562 4.665 1.00 0.00 C ATOM 390 O LEU A 28 5.873 -0.783 4.534 1.00 0.00 O ATOM 391 CB LEU A 28 3.615 0.744 2.819 1.00 0.00 C ATOM 392 CG LEU A 28 2.916 0.767 1.462 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.573 2.194 1.078 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.798 0.127 0.401 1.00 0.00 C ATOM 0 H LEU A 28 1.690 -0.389 3.900 1.00 0.00 H new ATOM 0 HA LEU A 28 4.133 -1.340 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.078 1.406 3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.618 1.155 2.700 1.00 0.00 H new ATOM 0 HG LEU A 28 1.992 0.193 1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.075 2.200 0.109 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.910 2.624 1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.487 2.785 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.286 0.151 -0.561 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.736 0.678 0.327 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.006 -0.907 0.676 1.00 0.00 H new ATOM 406 N GLU A 29 4.110 -0.250 5.830 1.00 0.00 N ATOM 407 CA GLU A 29 4.896 -0.139 7.054 1.00 0.00 C ATOM 408 C GLU A 29 5.347 -1.513 7.544 1.00 0.00 C ATOM 409 O GLU A 29 6.532 -1.735 7.792 1.00 0.00 O ATOM 410 CB GLU A 29 4.083 0.566 8.142 1.00 0.00 C ATOM 411 CG GLU A 29 4.861 0.806 9.426 1.00 0.00 C ATOM 412 CD GLU A 29 4.029 1.493 10.491 1.00 0.00 C ATOM 413 OE1 GLU A 29 3.970 2.741 10.485 1.00 0.00 O ATOM 414 OE2 GLU A 29 3.437 0.784 11.331 1.00 0.00 O ATOM 0 H GLU A 29 3.114 -0.069 5.952 1.00 0.00 H new ATOM 0 HA GLU A 29 5.785 0.452 6.833 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.730 1.523 7.757 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.200 -0.032 8.369 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.222 -0.147 9.811 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.738 1.414 9.207 1.00 0.00 H new ATOM 421 N ILE A 30 4.393 -2.431 7.683 1.00 0.00 N ATOM 422 CA ILE A 30 4.689 -3.783 8.145 1.00 0.00 C ATOM 423 C ILE A 30 5.696 -4.473 7.229 1.00 0.00 C ATOM 424 O ILE A 30 6.675 -5.057 7.696 1.00 0.00 O ATOM 425 CB ILE A 30 3.411 -4.640 8.228 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.440 -4.035 9.245 1.00 0.00 C ATOM 427 CG2 ILE A 30 3.758 -6.072 8.610 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.092 -4.723 9.284 1.00 0.00 C ATOM 0 H ILE A 30 3.407 -2.262 7.482 1.00 0.00 H new ATOM 0 HA ILE A 30 5.119 -3.689 9.142 1.00 0.00 H new ATOM 0 HB ILE A 30 2.931 -4.652 7.250 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.891 -4.082 10.236 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.293 -2.981 9.011 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.845 -6.665 8.665 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.423 -6.498 7.859 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.254 -6.080 9.580 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.458 -4.240 10.027 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.620 -4.654 8.304 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.226 -5.772 9.549 1.00 0.00 H new ATOM 440 N ALA A 31 5.451 -4.403 5.924 1.00 0.00 N ATOM 441 CA ALA A 31 6.335 -5.025 4.947 1.00 0.00 C ATOM 442 C ALA A 31 7.532 -4.134 4.631 1.00 0.00 C ATOM 443 O ALA A 31 8.039 -4.141 3.509 1.00 0.00 O ATOM 444 CB ALA A 31 5.568 -5.351 3.675 1.00 0.00 C ATOM 0 H ALA A 31 4.648 -3.922 5.520 1.00 0.00 H new ATOM 0 HA ALA A 31 6.714 -5.950 5.380 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.240 -5.815 2.954 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.754 -6.038 3.907 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.159 -4.434 3.252 1.00 0.00 H new ATOM 450 N GLN A 32 7.979 -3.372 5.630 1.00 0.00 N ATOM 451 CA GLN A 32 9.117 -2.468 5.475 1.00 0.00 C ATOM 452 C GLN A 32 8.807 -1.344 4.486 1.00 0.00 C ATOM 453 O GLN A 32 8.545 -0.210 4.890 1.00 0.00 O ATOM 454 CB GLN A 32 10.367 -3.240 5.035 1.00 0.00 C ATOM 455 CG GLN A 32 10.884 -4.207 6.088 1.00 0.00 C ATOM 456 CD GLN A 32 12.136 -4.941 5.644 1.00 0.00 C ATOM 457 OE1 GLN A 32 12.928 -4.423 4.858 1.00 0.00 O ATOM 458 NE2 GLN A 32 12.319 -6.156 6.149 1.00 0.00 N ATOM 0 H GLN A 32 7.565 -3.364 6.562 1.00 0.00 H new ATOM 0 HA GLN A 32 9.312 -2.014 6.447 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.140 -3.794 4.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.155 -2.529 4.788 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.095 -3.659 7.006 1.00 0.00 H new ATOM 0 HG3 GLN A 32 10.106 -4.933 6.322 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.636 -6.547 6.798 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.143 -6.698 5.888 1.00 0.00 H new ATOM 467 N ASN A 33 8.835 -1.659 3.193 1.00 0.00 N ATOM 468 CA ASN A 33 8.555 -0.668 2.159 1.00 0.00 C ATOM 469 C ASN A 33 8.274 -1.343 0.819 1.00 0.00 C ATOM 470 O ASN A 33 8.368 -0.716 -0.236 1.00 0.00 O ATOM 471 CB ASN A 33 9.733 0.299 2.017 1.00 0.00 C ATOM 472 CG ASN A 33 11.031 -0.417 1.702 1.00 0.00 C ATOM 473 OD1 ASN A 33 11.377 -0.616 0.537 1.00 0.00 O ATOM 474 ND2 ASN A 33 11.757 -0.809 2.742 1.00 0.00 N ATOM 0 H ASN A 33 9.048 -2.591 2.838 1.00 0.00 H new ATOM 0 HA ASN A 33 7.668 -0.109 2.458 1.00 0.00 H new ATOM 0 HB2 ASN A 33 9.517 1.018 1.227 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.848 0.866 2.941 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.640 -1.296 2.593 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.431 -0.623 3.691 1.00 0.00 H new ATOM 481 N ASN A 34 7.930 -2.627 0.870 1.00 0.00 N ATOM 482 CA ASN A 34 7.634 -3.389 -0.339 1.00 0.00 C ATOM 483 C ASN A 34 6.175 -3.219 -0.749 1.00 0.00 C ATOM 484 O ASN A 34 5.268 -3.657 -0.043 1.00 0.00 O ATOM 485 CB ASN A 34 7.941 -4.870 -0.123 1.00 0.00 C ATOM 486 CG ASN A 34 9.406 -5.129 0.172 1.00 0.00 C ATOM 487 OD1 ASN A 34 10.284 -4.334 -0.431 1.00 0.00 O flip ATOM 488 ND2 ASN A 34 9.747 -6.037 0.930 1.00 0.00 N flip ATOM 0 H ASN A 34 7.849 -3.161 1.735 1.00 0.00 H new ATOM 0 HA ASN A 34 8.266 -3.005 -1.140 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.337 -5.245 0.703 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.649 -5.430 -1.011 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.040 -6.624 1.373 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.736 -6.202 1.116 1.00 0.00 H new ATOM 495 N VAL A 35 5.958 -2.578 -1.895 1.00 0.00 N ATOM 496 CA VAL A 35 4.607 -2.357 -2.401 1.00 0.00 C ATOM 497 C VAL A 35 4.052 -3.622 -3.048 1.00 0.00 C ATOM 498 O VAL A 35 2.862 -3.912 -2.937 1.00 0.00 O ATOM 499 CB VAL A 35 4.558 -1.188 -3.416 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.866 -1.086 -4.176 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.390 -1.340 -4.381 1.00 0.00 C ATOM 0 H VAL A 35 6.698 -2.204 -2.489 1.00 0.00 H new ATOM 0 HA VAL A 35 3.987 -2.093 -1.544 1.00 0.00 H new ATOM 0 HB VAL A 35 4.409 -0.266 -2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.812 -0.259 -4.884 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.682 -0.910 -3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.046 -2.015 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.384 -0.504 -5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.494 -2.274 -4.934 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.455 -1.352 -3.821 1.00 0.00 H new ATOM 511 N GLU A 36 4.919 -4.372 -3.722 1.00 0.00 N ATOM 512 CA GLU A 36 4.506 -5.605 -4.383 1.00 0.00 C ATOM 513 C GLU A 36 3.863 -6.561 -3.385 1.00 0.00 C ATOM 514 O GLU A 36 2.710 -6.961 -3.551 1.00 0.00 O ATOM 515 CB GLU A 36 5.703 -6.276 -5.055 1.00 0.00 C ATOM 516 CG GLU A 36 6.471 -5.355 -5.990 1.00 0.00 C ATOM 517 CD GLU A 36 7.645 -6.046 -6.657 1.00 0.00 C ATOM 518 OE1 GLU A 36 8.743 -6.058 -6.062 1.00 0.00 O ATOM 519 OE2 GLU A 36 7.467 -6.575 -7.775 1.00 0.00 O ATOM 0 H GLU A 36 5.909 -4.148 -3.824 1.00 0.00 H new ATOM 0 HA GLU A 36 3.770 -5.353 -5.146 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.381 -6.646 -4.286 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.355 -7.143 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.795 -4.975 -6.756 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.833 -4.493 -5.429 1.00 0.00 H new ATOM 526 N VAL A 37 4.614 -6.924 -2.349 1.00 0.00 N ATOM 527 CA VAL A 37 4.108 -7.825 -1.321 1.00 0.00 C ATOM 528 C VAL A 37 2.889 -7.215 -0.637 1.00 0.00 C ATOM 529 O VAL A 37 1.894 -7.900 -0.384 1.00 0.00 O ATOM 530 CB VAL A 37 5.186 -8.135 -0.265 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.660 -9.118 0.770 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.443 -8.674 -0.931 1.00 0.00 C ATOM 0 H VAL A 37 5.572 -6.608 -2.200 1.00 0.00 H new ATOM 0 HA VAL A 37 3.825 -8.757 -1.810 1.00 0.00 H new ATOM 0 HB VAL A 37 5.440 -7.208 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.438 -9.323 1.506 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.791 -8.690 1.270 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.374 -10.047 0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.194 -8.888 -0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.204 -9.589 -1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.833 -7.932 -1.628 1.00 0.00 H new ATOM 542 N ALA A 38 2.974 -5.919 -0.347 1.00 0.00 N ATOM 543 CA ALA A 38 1.880 -5.210 0.296 1.00 0.00 C ATOM 544 C ALA A 38 0.638 -5.248 -0.581 1.00 0.00 C ATOM 545 O ALA A 38 -0.485 -5.205 -0.084 1.00 0.00 O ATOM 546 CB ALA A 38 2.286 -3.774 0.585 1.00 0.00 C ATOM 0 H ALA A 38 3.791 -5.342 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 38 1.649 -5.702 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.459 -3.252 1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.153 -3.767 1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.537 -3.272 -0.349 1.00 0.00 H new ATOM 552 N ARG A 39 0.853 -5.331 -1.893 1.00 0.00 N ATOM 553 CA ARG A 39 -0.247 -5.385 -2.848 1.00 0.00 C ATOM 554 C ARG A 39 -0.873 -6.772 -2.855 1.00 0.00 C ATOM 555 O ARG A 39 -2.078 -6.922 -3.057 1.00 0.00 O ATOM 556 CB ARG A 39 0.243 -5.019 -4.253 1.00 0.00 C ATOM 557 CG ARG A 39 0.287 -3.523 -4.513 1.00 0.00 C ATOM 558 CD ARG A 39 0.820 -3.222 -5.899 1.00 0.00 C ATOM 559 NE ARG A 39 -0.044 -3.757 -6.949 1.00 0.00 N ATOM 560 CZ ARG A 39 0.213 -3.640 -8.248 1.00 0.00 C ATOM 561 NH1 ARG A 39 1.304 -3.008 -8.660 1.00 0.00 N ATOM 562 NH2 ARG A 39 -0.623 -4.157 -9.139 1.00 0.00 N ATOM 0 H ARG A 39 1.780 -5.362 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.003 -4.661 -2.544 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.240 -5.434 -4.400 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.409 -5.488 -4.990 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.713 -3.103 -4.406 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.917 -3.040 -3.766 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.916 -2.143 -6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.819 -3.645 -6.002 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.893 -4.248 -6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.950 -2.609 -7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.497 -2.921 -9.658 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.463 -4.644 -8.827 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.426 -4.067 -10.136 1.00 0.00 H new ATOM 576 N SER A 40 -0.042 -7.785 -2.634 1.00 0.00 N ATOM 577 CA SER A 40 -0.510 -9.163 -2.598 1.00 0.00 C ATOM 578 C SER A 40 -1.468 -9.357 -1.431 1.00 0.00 C ATOM 579 O SER A 40 -2.454 -10.088 -1.536 1.00 0.00 O ATOM 580 CB SER A 40 0.673 -10.124 -2.474 1.00 0.00 C ATOM 581 OG SER A 40 1.560 -9.986 -3.570 1.00 0.00 O ATOM 0 H SER A 40 0.960 -7.676 -2.477 1.00 0.00 H new ATOM 0 HA SER A 40 -1.036 -9.378 -3.528 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.207 -9.930 -1.544 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.308 -11.150 -2.424 1.00 0.00 H new ATOM 0 HG SER A 40 1.933 -9.080 -3.577 1.00 0.00 H new ATOM 587 N ILE A 41 -1.165 -8.696 -0.318 1.00 0.00 N ATOM 588 CA ILE A 41 -2.000 -8.780 0.873 1.00 0.00 C ATOM 589 C ILE A 41 -3.102 -7.721 0.842 1.00 0.00 C ATOM 590 O ILE A 41 -4.147 -7.877 1.476 1.00 0.00 O ATOM 591 CB ILE A 41 -1.162 -8.615 2.158 1.00 0.00 C ATOM 592 CG1 ILE A 41 -2.050 -8.734 3.400 1.00 0.00 C ATOM 593 CG2 ILE A 41 -0.427 -7.281 2.147 1.00 0.00 C ATOM 594 CD1 ILE A 41 -1.274 -8.776 4.699 1.00 0.00 C ATOM 0 H ILE A 41 -0.346 -8.096 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.456 -9.770 0.879 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.422 -9.414 2.192 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.739 -7.890 3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.655 -9.637 3.319 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.159 -7.181 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.237 -7.238 1.283 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.150 -6.468 2.089 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.968 -8.861 5.535 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.604 -9.636 4.695 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.690 -7.862 4.804 1.00 0.00 H new ATOM 606 N LEU A 42 -2.863 -6.644 0.094 1.00 0.00 N ATOM 607 CA LEU A 42 -3.831 -5.559 -0.027 1.00 0.00 C ATOM 608 C LEU A 42 -5.176 -6.088 -0.516 1.00 0.00 C ATOM 609 O LEU A 42 -6.231 -5.613 -0.096 1.00 0.00 O ATOM 610 CB LEU A 42 -3.292 -4.493 -0.992 1.00 0.00 C ATOM 611 CG LEU A 42 -3.986 -3.121 -0.958 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.255 -3.138 -1.796 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.300 -2.697 0.472 1.00 0.00 C ATOM 0 H LEU A 42 -2.004 -6.501 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.982 -5.110 0.955 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.233 -4.345 -0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.362 -4.885 -2.007 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.298 -2.391 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.730 -2.157 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.006 -3.380 -2.829 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.941 -3.889 -1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.790 -1.723 0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.960 -3.432 0.933 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.374 -2.632 1.044 1.00 0.00 H new