USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 464 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 55 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 58 SER OG : rot 180:sc= -0.469 USER MOD Set 2.1: A 39 ASN : amide:sc= -0.527 K(o=-0.53,f=-3.4!) USER MOD Set 2.2: A 48 GLN : amide:sc=-0.00305 K(o=-0.53,f=-1.7!) USER MOD Set 3.1: A 25 ASN : amide:sc= -0.909 K(o=-1.5,f=-0.66) USER MOD Set 3.2: A 38 CYS SG : rot 46:sc= -0.598 USER MOD Set 4.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 16 HIS : no HD1:sc= -3.71! C(o=-3.7!,f=-9.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.627 USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= -0.0736 (180deg=-0.688) USER MOD Single : A 8 GLN : amide:sc= -0.0431 K(o=-0.043,f=-2.1!) USER MOD Single : A 10 GLN : amide:sc= -0.165 K(o=-0.17,f=-1.1) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.288 USER MOD Single : A 43 CYS SG : rot -30:sc= -0.912 USER MOD Single : A 45 GLN : amide:sc= -2.51! K(o=-2.5!,f=-1.6) USER MOD Single : A 46 THR OG1 : rot 47:sc= 1.19 USER MOD Single : A 49 SER OG : rot -175:sc= 0.621 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HE2:sc= -2.95 X(o=-2.9,f=-2.6!) USER MOD Single : A 65 LYS NZ :NH3+ -158:sc= -0.116 (180deg=-0.644) USER MOD Single : A 70 SER OG : rot -161:sc= 0.199! USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.423 -0.773 1.194 1.00 0.00 N ATOM 50 CA VAL A 4 6.681 -1.715 2.030 1.00 0.00 C ATOM 51 C VAL A 4 5.937 -0.976 3.146 1.00 0.00 C ATOM 52 O VAL A 4 4.771 -1.257 3.424 1.00 0.00 O ATOM 53 CB VAL A 4 7.668 -2.733 2.627 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.923 -3.857 1.617 1.00 0.00 C ATOM 55 CG2 VAL A 4 9.002 -2.049 2.944 1.00 0.00 C ATOM 0 HA VAL A 4 5.941 -2.234 1.422 1.00 0.00 H new ATOM 0 HB VAL A 4 7.238 -3.141 3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.622 -4.577 2.042 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.983 -4.358 1.385 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.345 -3.437 0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.694 -2.778 3.366 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.425 -1.635 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.838 -1.246 3.663 1.00 0.00 H new ATOM 65 N TYR A 5 6.629 -0.044 3.778 1.00 0.00 N ATOM 66 CA TYR A 5 6.051 0.734 4.870 1.00 0.00 C ATOM 67 C TYR A 5 4.841 1.535 4.387 1.00 0.00 C ATOM 68 O TYR A 5 3.972 1.900 5.178 1.00 0.00 O ATOM 69 CB TYR A 5 7.122 1.673 5.486 1.00 0.00 C ATOM 70 CG TYR A 5 8.298 1.833 4.534 1.00 0.00 C ATOM 71 CD1 TYR A 5 8.091 2.101 3.172 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.599 1.685 5.015 1.00 0.00 C ATOM 73 CE1 TYR A 5 9.185 2.211 2.308 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.689 1.802 4.159 1.00 0.00 C ATOM 75 CZ TYR A 5 10.488 2.063 2.804 1.00 0.00 C ATOM 76 OH TYR A 5 11.574 2.161 1.957 1.00 0.00 O ATOM 0 H TYR A 5 7.595 0.196 3.556 1.00 0.00 H new ATOM 0 HA TYR A 5 5.710 0.044 5.642 1.00 0.00 H new ATOM 0 HB2 TYR A 5 6.682 2.648 5.697 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.468 1.266 6.436 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.088 2.222 2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 5 9.761 1.478 6.062 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.026 2.410 1.258 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.692 1.691 4.544 1.00 0.00 H new ATOM 0 HH TYR A 5 12.400 2.034 2.468 1.00 0.00 H new ATOM 86 N LYS A 6 4.797 1.808 3.090 1.00 0.00 N ATOM 87 CA LYS A 6 3.697 2.570 2.516 1.00 0.00 C ATOM 88 C LYS A 6 2.382 1.823 2.702 1.00 0.00 C ATOM 89 O LYS A 6 1.359 2.412 3.046 1.00 0.00 O ATOM 90 CB LYS A 6 3.962 2.802 1.030 1.00 0.00 C ATOM 91 CG LYS A 6 2.880 3.714 0.459 1.00 0.00 C ATOM 92 CD LYS A 6 3.185 4.011 -1.009 1.00 0.00 C ATOM 93 CE LYS A 6 2.107 4.938 -1.571 1.00 0.00 C ATOM 94 NZ LYS A 6 2.127 6.228 -0.827 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.507 1.515 2.418 1.00 0.00 H new ATOM 0 HA LYS A 6 3.623 3.531 3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.944 3.253 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.970 1.851 0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.904 3.238 0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.836 4.643 1.027 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.166 4.477 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.217 3.083 -1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.281 5.115 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.127 4.470 -1.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.705 6.975 -1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.581 6.130 0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.109 6.481 -0.598 1.00 0.00 H new ATOM 108 N GLY A 7 2.426 0.517 2.477 1.00 0.00 N ATOM 109 CA GLY A 7 1.245 -0.319 2.628 1.00 0.00 C ATOM 110 C GLY A 7 0.906 -0.529 4.100 1.00 0.00 C ATOM 111 O GLY A 7 -0.240 -0.812 4.450 1.00 0.00 O ATOM 0 H GLY A 7 3.266 0.015 2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.400 0.145 2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.415 -1.284 2.149 1.00 0.00 H new ATOM 115 N GLN A 8 1.910 -0.383 4.964 1.00 0.00 N ATOM 116 CA GLN A 8 1.701 -0.552 6.398 1.00 0.00 C ATOM 117 C GLN A 8 1.042 0.677 7.006 1.00 0.00 C ATOM 118 O GLN A 8 0.054 0.569 7.731 1.00 0.00 O ATOM 119 CB GLN A 8 3.032 -0.816 7.097 1.00 0.00 C ATOM 120 CG GLN A 8 3.570 -2.181 6.664 1.00 0.00 C ATOM 121 CD GLN A 8 4.925 -2.443 7.316 1.00 0.00 C ATOM 122 OE1 GLN A 8 5.371 -1.665 8.158 1.00 0.00 O ATOM 123 NE2 GLN A 8 5.611 -3.499 6.970 1.00 0.00 N ATOM 0 H GLN A 8 2.867 -0.150 4.698 1.00 0.00 H new ATOM 0 HA GLN A 8 1.039 -1.406 6.541 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.749 -0.034 6.846 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.899 -0.791 8.179 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.865 -2.964 6.945 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.668 -2.214 5.579 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.239 -4.143 6.272 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.519 -3.680 7.398 1.00 0.00 H new ATOM 132 N LEU A 9 1.606 1.842 6.718 1.00 0.00 N ATOM 133 CA LEU A 9 1.072 3.092 7.251 1.00 0.00 C ATOM 134 C LEU A 9 -0.329 3.318 6.740 1.00 0.00 C ATOM 135 O LEU A 9 -1.214 3.737 7.486 1.00 0.00 O ATOM 136 CB LEU A 9 1.972 4.269 6.849 1.00 0.00 C ATOM 137 CG LEU A 9 1.498 5.570 7.525 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.703 5.489 9.048 1.00 0.00 C ATOM 139 CD2 LEU A 9 2.301 6.750 6.957 1.00 0.00 C ATOM 0 H LEU A 9 2.427 1.950 6.123 1.00 0.00 H new ATOM 0 HA LEU A 9 1.046 3.024 8.339 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.003 4.059 7.134 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.959 4.390 5.766 1.00 0.00 H new ATOM 0 HG LEU A 9 0.436 5.712 7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.363 6.416 9.511 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.130 4.652 9.448 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.761 5.342 9.265 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.972 7.675 7.430 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.362 6.598 7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.140 6.815 5.881 1.00 0.00 H new ATOM 151 N GLN A 10 -0.528 3.053 5.467 1.00 0.00 N ATOM 152 CA GLN A 10 -1.835 3.254 4.894 1.00 0.00 C ATOM 153 C GLN A 10 -2.840 2.306 5.535 1.00 0.00 C ATOM 154 O GLN A 10 -3.964 2.698 5.856 1.00 0.00 O ATOM 155 CB GLN A 10 -1.785 3.035 3.382 1.00 0.00 C ATOM 156 CG GLN A 10 -3.126 3.412 2.747 1.00 0.00 C ATOM 157 CD GLN A 10 -3.347 4.919 2.843 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.302 5.370 3.475 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.518 5.727 2.241 1.00 0.00 N ATOM 0 H GLN A 10 0.183 2.706 4.823 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.152 4.279 5.087 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -0.987 3.636 2.947 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.553 1.992 3.166 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.143 3.100 1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.936 2.885 3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.728 5.350 1.718 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.660 6.736 2.293 1.00 0.00 H new ATOM 168 N ALA A 11 -2.427 1.061 5.723 1.00 0.00 N ATOM 169 CA ALA A 11 -3.294 0.063 6.332 1.00 0.00 C ATOM 170 C ALA A 11 -3.529 0.376 7.807 1.00 0.00 C ATOM 171 O ALA A 11 -4.624 0.161 8.330 1.00 0.00 O ATOM 172 CB ALA A 11 -2.664 -1.323 6.188 1.00 0.00 C ATOM 0 H ALA A 11 -1.502 0.719 5.464 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.256 0.081 5.820 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.315 -2.068 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.533 -1.555 5.131 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.694 -1.335 6.685 1.00 0.00 H new ATOM 178 N TYR A 12 -2.491 0.872 8.475 1.00 0.00 N ATOM 179 CA TYR A 12 -2.593 1.200 9.895 1.00 0.00 C ATOM 180 C TYR A 12 -3.645 2.279 10.124 1.00 0.00 C ATOM 181 O TYR A 12 -4.516 2.135 10.980 1.00 0.00 O ATOM 182 CB TYR A 12 -1.240 1.691 10.416 1.00 0.00 C ATOM 183 CG TYR A 12 -1.381 2.109 11.862 1.00 0.00 C ATOM 184 CD1 TYR A 12 -1.376 1.137 12.870 1.00 0.00 C ATOM 185 CD2 TYR A 12 -1.519 3.461 12.195 1.00 0.00 C ATOM 186 CE1 TYR A 12 -1.509 1.517 14.210 1.00 0.00 C ATOM 187 CE2 TYR A 12 -1.651 3.841 13.536 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.646 2.869 14.543 1.00 0.00 C ATOM 189 OH TYR A 12 -1.778 3.244 15.865 1.00 0.00 O ATOM 0 H TYR A 12 -1.577 1.055 8.061 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.888 0.300 10.434 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.494 0.901 10.325 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.890 2.531 9.816 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.269 0.093 12.613 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.524 4.211 11.418 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.506 0.767 14.987 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -1.757 4.885 13.793 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.862 4.219 15.922 1.00 0.00 H new ATOM 199 N ALA A 13 -3.558 3.360 9.355 1.00 0.00 N ATOM 200 CA ALA A 13 -4.511 4.451 9.484 1.00 0.00 C ATOM 201 C ALA A 13 -5.932 3.943 9.244 1.00 0.00 C ATOM 202 O ALA A 13 -6.849 4.248 10.004 1.00 0.00 O ATOM 203 CB ALA A 13 -4.169 5.562 8.470 1.00 0.00 C ATOM 0 H ALA A 13 -2.842 3.501 8.642 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.452 4.856 10.494 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.885 6.378 8.569 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.164 5.936 8.665 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.216 5.159 7.459 1.00 0.00 H new ATOM 209 N LEU A 14 -6.101 3.176 8.172 1.00 0.00 N ATOM 210 CA LEU A 14 -7.414 2.643 7.834 1.00 0.00 C ATOM 211 C LEU A 14 -7.918 1.726 8.939 1.00 0.00 C ATOM 212 O LEU A 14 -9.073 1.816 9.353 1.00 0.00 O ATOM 213 CB LEU A 14 -7.333 1.855 6.522 1.00 0.00 C ATOM 214 CG LEU A 14 -8.720 1.315 6.131 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.671 2.478 5.802 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.569 0.397 4.912 1.00 0.00 C ATOM 0 H LEU A 14 -5.354 2.912 7.529 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.106 3.477 7.721 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.949 2.497 5.729 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.632 1.028 6.630 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.141 0.753 6.965 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.649 2.082 5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.773 3.123 6.675 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.266 3.055 4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.546 0.008 4.626 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.146 0.962 4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.907 -0.433 5.161 1.00 0.00 H new ATOM 228 N GLN A 15 -7.053 0.836 9.404 1.00 0.00 N ATOM 229 CA GLN A 15 -7.433 -0.099 10.450 1.00 0.00 C ATOM 230 C GLN A 15 -7.719 0.642 11.749 1.00 0.00 C ATOM 231 O GLN A 15 -8.639 0.292 12.489 1.00 0.00 O ATOM 232 CB GLN A 15 -6.316 -1.120 10.670 1.00 0.00 C ATOM 233 CG GLN A 15 -6.775 -2.169 11.685 1.00 0.00 C ATOM 234 CD GLN A 15 -5.691 -3.225 11.868 1.00 0.00 C ATOM 235 OE1 GLN A 15 -4.787 -3.337 11.040 1.00 0.00 O ATOM 236 NE2 GLN A 15 -5.730 -4.012 12.908 1.00 0.00 N ATOM 0 H GLN A 15 -6.092 0.743 9.076 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.338 -0.620 10.138 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.057 -1.601 9.726 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.417 -0.619 11.030 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.994 -1.692 12.640 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.698 -2.638 11.344 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.481 -3.916 13.592 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.010 -4.723 13.037 1.00 0.00 H new ATOM 245 N HIS A 16 -6.914 1.665 12.021 1.00 0.00 N ATOM 246 CA HIS A 16 -7.072 2.460 13.235 1.00 0.00 C ATOM 247 C HIS A 16 -8.063 3.597 13.007 1.00 0.00 C ATOM 248 O HIS A 16 -8.341 4.379 13.916 1.00 0.00 O ATOM 249 CB HIS A 16 -5.717 3.037 13.660 1.00 0.00 C ATOM 250 CG HIS A 16 -5.800 3.528 15.080 1.00 0.00 C ATOM 251 ND1 HIS A 16 -6.437 4.712 15.417 1.00 0.00 N ATOM 252 CD2 HIS A 16 -5.334 3.004 16.259 1.00 0.00 C ATOM 253 CE1 HIS A 16 -6.340 4.859 16.750 1.00 0.00 C ATOM 254 NE2 HIS A 16 -5.677 3.845 17.313 1.00 0.00 N ATOM 0 H HIS A 16 -6.147 1.963 11.418 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.456 1.813 14.024 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.943 2.275 13.573 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.435 3.855 12.998 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.784 2.079 16.355 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.748 5.695 17.299 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.467 3.715 18.303 1.00 0.00 H new ATOM 262 N ASN A 17 -8.590 3.683 11.788 1.00 0.00 N ATOM 263 CA ASN A 17 -9.553 4.728 11.448 1.00 0.00 C ATOM 264 C ASN A 17 -8.966 6.110 11.721 1.00 0.00 C ATOM 265 O ASN A 17 -9.444 6.837 12.591 1.00 0.00 O ATOM 266 CB ASN A 17 -10.837 4.544 12.262 1.00 0.00 C ATOM 267 CG ASN A 17 -11.561 3.280 11.815 1.00 0.00 C ATOM 268 OD1 ASN A 17 -11.329 2.786 10.711 1.00 0.00 O ATOM 269 ND2 ASN A 17 -12.428 2.722 12.614 1.00 0.00 N ATOM 0 H ASN A 17 -8.368 3.046 11.023 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.784 4.649 10.386 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.598 4.480 13.324 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.486 5.410 12.133 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -12.916 1.874 12.325 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -12.618 3.133 13.528 1.00 0.00 H new ATOM 276 N LEU A 18 -7.919 6.464 10.975 1.00 0.00 N ATOM 277 CA LEU A 18 -7.260 7.763 11.141 1.00 0.00 C ATOM 278 C LEU A 18 -7.152 8.487 9.803 1.00 0.00 C ATOM 279 O LEU A 18 -7.084 7.859 8.747 1.00 0.00 O ATOM 280 CB LEU A 18 -5.864 7.557 11.729 1.00 0.00 C ATOM 281 CG LEU A 18 -5.969 6.853 13.089 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.563 6.510 13.591 1.00 0.00 C ATOM 283 CD2 LEU A 18 -6.677 7.764 14.111 1.00 0.00 C ATOM 0 H LEU A 18 -7.509 5.873 10.252 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.857 8.373 11.818 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.257 6.961 11.047 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.363 8.518 11.845 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.552 5.939 12.973 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.633 6.010 14.557 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.072 5.850 12.876 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.981 7.426 13.698 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.744 7.251 15.070 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.109 8.686 14.231 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.680 8.000 13.755 1.00 0.00 H new ATOM 295 N GLU A 19 -7.137 9.815 9.863 1.00 0.00 N ATOM 296 CA GLU A 19 -7.041 10.626 8.658 1.00 0.00 C ATOM 297 C GLU A 19 -5.941 10.092 7.754 1.00 0.00 C ATOM 298 O GLU A 19 -4.811 9.872 8.191 1.00 0.00 O ATOM 299 CB GLU A 19 -6.754 12.081 9.033 1.00 0.00 C ATOM 300 CG GLU A 19 -5.495 12.156 9.900 1.00 0.00 C ATOM 301 CD GLU A 19 -5.364 13.550 10.507 1.00 0.00 C ATOM 302 OE1 GLU A 19 -6.370 14.078 10.951 1.00 0.00 O ATOM 303 OE2 GLU A 19 -4.260 14.069 10.520 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.190 10.349 10.730 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.989 10.578 8.121 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.621 12.679 8.131 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.603 12.501 9.572 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.543 11.408 10.692 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.615 11.928 9.299 1.00 0.00 H new ATOM 310 N LEU A 20 -6.290 9.860 6.498 1.00 0.00 N ATOM 311 CA LEU A 20 -5.330 9.322 5.545 1.00 0.00 C ATOM 312 C LEU A 20 -4.002 10.083 5.634 1.00 0.00 C ATOM 313 O LEU A 20 -3.987 11.277 5.932 1.00 0.00 O ATOM 314 CB LEU A 20 -5.889 9.415 4.119 1.00 0.00 C ATOM 315 CG LEU A 20 -6.896 8.284 3.882 1.00 0.00 C ATOM 316 CD1 LEU A 20 -8.059 8.410 4.868 1.00 0.00 C ATOM 317 CD2 LEU A 20 -7.425 8.371 2.446 1.00 0.00 C ATOM 0 H LEU A 20 -7.220 10.033 6.117 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.152 8.275 5.790 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.371 10.381 3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.077 9.349 3.395 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.405 7.323 4.033 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.772 7.604 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.680 8.347 5.888 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.555 9.370 4.725 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.142 7.568 2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.915 9.333 2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.595 8.274 1.746 1.00 0.00 H new ATOM 329 N PRO A 21 -2.891 9.423 5.387 1.00 0.00 N ATOM 330 CA PRO A 21 -1.547 10.071 5.443 1.00 0.00 C ATOM 331 C PRO A 21 -1.324 11.036 4.285 1.00 0.00 C ATOM 332 O PRO A 21 -1.892 10.870 3.205 1.00 0.00 O ATOM 333 CB PRO A 21 -0.565 8.891 5.373 1.00 0.00 C ATOM 334 CG PRO A 21 -1.309 7.821 4.643 1.00 0.00 C ATOM 335 CD PRO A 21 -2.786 7.997 5.022 1.00 0.00 C ATOM 0 HA PRO A 21 -1.425 10.677 6.341 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.349 9.167 4.847 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.272 8.560 6.369 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.169 7.914 3.566 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.949 6.832 4.927 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.444 7.748 4.190 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.065 7.350 5.854 1.00 0.00 H new ATOM 343 N VAL A 22 -0.479 12.038 4.520 1.00 0.00 N ATOM 344 CA VAL A 22 -0.166 13.031 3.491 1.00 0.00 C ATOM 345 C VAL A 22 1.346 13.206 3.358 1.00 0.00 C ATOM 346 O VAL A 22 2.053 13.403 4.344 1.00 0.00 O ATOM 347 CB VAL A 22 -0.811 14.381 3.844 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.317 15.470 2.884 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.337 14.274 3.743 1.00 0.00 C ATOM 0 H VAL A 22 -0.000 12.185 5.409 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.566 12.678 2.541 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.530 14.644 4.864 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.781 16.422 3.144 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.766 15.561 2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.585 15.203 1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.787 15.235 3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.616 13.998 2.726 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.695 13.513 4.436 1.00 0.00 H new ATOM 359 N TYR A 23 1.817 13.136 2.119 1.00 0.00 N ATOM 360 CA TYR A 23 3.230 13.288 1.808 1.00 0.00 C ATOM 361 C TYR A 23 3.497 14.649 1.183 1.00 0.00 C ATOM 362 O TYR A 23 2.623 15.229 0.538 1.00 0.00 O ATOM 363 CB TYR A 23 3.664 12.196 0.854 1.00 0.00 C ATOM 364 CG TYR A 23 3.642 10.874 1.580 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.422 10.285 1.932 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.841 10.244 1.904 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.409 9.059 2.607 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.835 9.019 2.577 1.00 0.00 C ATOM 369 CZ TYR A 23 3.618 8.424 2.931 1.00 0.00 C ATOM 370 OH TYR A 23 3.609 7.215 3.594 1.00 0.00 O ATOM 0 H TYR A 23 1.228 12.972 1.302 1.00 0.00 H new ATOM 0 HA TYR A 23 3.800 13.211 2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.999 12.163 -0.009 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.666 12.402 0.476 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.493 10.776 1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.780 10.704 1.634 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.469 8.602 2.878 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.767 8.532 2.823 1.00 0.00 H new ATOM 0 HH TYR A 23 4.530 6.915 3.739 1.00 0.00 H new ATOM 380 N ALA A 24 4.719 15.135 1.370 1.00 0.00 N ATOM 381 CA ALA A 24 5.142 16.422 0.806 1.00 0.00 C ATOM 382 C ALA A 24 6.271 16.193 -0.192 1.00 0.00 C ATOM 383 O ALA A 24 7.095 15.301 -0.002 1.00 0.00 O ATOM 384 CB ALA A 24 5.624 17.362 1.919 1.00 0.00 C ATOM 0 H ALA A 24 5.441 14.658 1.910 1.00 0.00 H new ATOM 0 HA ALA A 24 4.292 16.882 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 24 5.934 18.312 1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.813 17.534 2.626 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.468 16.908 2.438 1.00 0.00 H new ATOM 390 N ASN A 25 6.305 16.991 -1.258 1.00 0.00 N ATOM 391 CA ASN A 25 7.341 16.853 -2.287 1.00 0.00 C ATOM 392 C ASN A 25 8.108 18.159 -2.478 1.00 0.00 C ATOM 393 O ASN A 25 7.520 19.198 -2.774 1.00 0.00 O ATOM 394 CB ASN A 25 6.688 16.471 -3.615 1.00 0.00 C ATOM 395 CG ASN A 25 5.884 15.189 -3.452 1.00 0.00 C ATOM 396 OD1 ASN A 25 4.856 15.014 -4.107 1.00 0.00 O ATOM 397 ND2 ASN A 25 6.289 14.275 -2.615 1.00 0.00 N ATOM 0 H ASN A 25 5.632 17.737 -1.434 1.00 0.00 H new ATOM 0 HA ASN A 25 8.038 16.080 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.037 17.277 -3.954 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.453 16.335 -4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.754 13.414 -2.502 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.141 14.421 -2.073 1.00 0.00 H new ATOM 404 N GLU A 26 9.433 18.084 -2.341 1.00 0.00 N ATOM 405 CA GLU A 26 10.293 19.256 -2.538 1.00 0.00 C ATOM 406 C GLU A 26 11.489 18.879 -3.402 1.00 0.00 C ATOM 407 O GLU A 26 12.113 17.837 -3.199 1.00 0.00 O ATOM 408 CB GLU A 26 10.772 19.797 -1.193 1.00 0.00 C ATOM 409 CG GLU A 26 9.567 20.282 -0.389 1.00 0.00 C ATOM 410 CD GLU A 26 8.945 21.501 -1.060 1.00 0.00 C ATOM 411 OE1 GLU A 26 9.626 22.126 -1.857 1.00 0.00 O ATOM 412 OE2 GLU A 26 7.795 21.788 -0.774 1.00 0.00 O1- ATOM 0 H GLU A 26 9.933 17.230 -2.096 1.00 0.00 H new ATOM 0 HA GLU A 26 9.717 20.033 -3.041 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.302 19.020 -0.643 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.475 20.615 -1.346 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.828 19.484 -0.310 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.875 20.533 0.626 1.00 0.00 H new ATOM 419 N ARG A 27 11.799 19.727 -4.381 1.00 0.00 N ATOM 420 CA ARG A 27 12.919 19.471 -5.290 1.00 0.00 C ATOM 421 C ARG A 27 13.744 20.729 -5.492 1.00 0.00 C ATOM 422 O ARG A 27 13.229 21.748 -5.953 1.00 0.00 O ATOM 423 CB ARG A 27 12.386 19.019 -6.652 1.00 0.00 C ATOM 424 CG ARG A 27 13.556 18.608 -7.557 1.00 0.00 C ATOM 425 CD ARG A 27 13.029 18.250 -8.946 1.00 0.00 C ATOM 426 NE ARG A 27 12.545 19.446 -9.625 1.00 0.00 N ATOM 427 CZ ARG A 27 11.986 19.370 -10.828 1.00 0.00 C ATOM 428 NH1 ARG A 27 11.867 18.214 -11.419 1.00 0.00 N ATOM 429 NH2 ARG A 27 11.558 20.453 -11.417 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.294 20.594 -4.566 1.00 0.00 H new ATOM 0 HA ARG A 27 13.543 18.694 -4.849 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.701 18.181 -6.525 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.820 19.826 -7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.277 19.423 -7.629 1.00 0.00 H new ATOM 0 HG3 ARG A 27 14.081 17.756 -7.125 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.820 17.784 -9.534 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.224 17.521 -8.860 1.00 0.00 H new ATOM 0 HE ARG A 27 12.637 20.354 -9.170 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.203 17.368 -10.958 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.438 18.155 -12.342 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.653 21.357 -10.954 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.129 20.396 -12.341 1.00 0.00 H new ATOM 534 N ARG A 35 18.302 17.297 -5.207 1.00 0.00 N ATOM 535 CA ARG A 35 17.954 16.902 -3.840 1.00 0.00 C ATOM 536 C ARG A 35 16.449 16.787 -3.715 1.00 0.00 C ATOM 537 O ARG A 35 15.730 17.737 -4.029 1.00 0.00 O ATOM 538 CB ARG A 35 18.469 17.945 -2.849 1.00 0.00 C ATOM 539 CG ARG A 35 19.989 18.024 -2.953 1.00 0.00 C ATOM 540 CD ARG A 35 20.518 19.059 -1.962 1.00 0.00 C ATOM 541 NE ARG A 35 21.967 19.168 -2.076 1.00 0.00 N ATOM 542 CZ ARG A 35 22.637 20.107 -1.418 1.00 0.00 C ATOM 543 NH1 ARG A 35 21.996 20.953 -0.660 1.00 0.00 N ATOM 544 NH2 ARG A 35 23.935 20.184 -1.531 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.414 15.939 -3.618 1.00 0.00 H new ATOM 0 HB2 ARG A 35 18.026 18.918 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 35 18.175 17.677 -1.834 1.00 0.00 H new ATOM 0 HG2 ARG A 35 20.429 17.049 -2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 35 20.280 18.295 -3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.057 20.027 -2.155 1.00 0.00 H new ATOM 0 HD3 ARG A 35 20.246 18.773 -0.946 1.00 0.00 H new ATOM 0 HE ARG A 35 22.474 18.513 -2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.981 20.893 -0.573 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.509 21.675 -0.154 1.00 0.00 H new ATOM 0 HH21 ARG A 35 24.435 19.523 -2.125 1.00 0.00 H new ATOM 0 HH22 ARG A 35 24.449 20.905 -1.025 1.00 0.00 H new ATOM 558 N PHE A 36 15.961 15.631 -3.253 1.00 0.00 N ATOM 559 CA PHE A 36 14.517 15.452 -3.099 1.00 0.00 C ATOM 560 C PHE A 36 14.151 15.284 -1.648 1.00 0.00 C ATOM 561 O PHE A 36 14.367 14.233 -1.077 1.00 0.00 O ATOM 562 CB PHE A 36 14.092 14.196 -3.833 1.00 0.00 C ATOM 563 CG PHE A 36 14.499 14.323 -5.260 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.676 15.014 -6.138 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.690 13.754 -5.704 1.00 0.00 C ATOM 566 CE1 PHE A 36 14.037 15.139 -7.478 1.00 0.00 C ATOM 567 CE2 PHE A 36 16.057 13.874 -7.040 1.00 0.00 C ATOM 568 CZ PHE A 36 15.230 14.565 -7.936 1.00 0.00 C ATOM 0 H PHE A 36 16.528 14.826 -2.986 1.00 0.00 H new ATOM 0 HA PHE A 36 14.018 16.333 -3.502 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.557 13.319 -3.383 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.013 14.060 -3.757 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.756 15.455 -5.783 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.327 13.221 -5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.398 15.677 -8.162 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.980 13.434 -7.387 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.511 14.655 -8.975 1.00 0.00 H new ATOM 578 N ARG A 37 13.595 16.321 -1.048 1.00 0.00 N ATOM 579 CA ARG A 37 13.210 16.248 0.362 1.00 0.00 C ATOM 580 C ARG A 37 11.708 16.031 0.497 1.00 0.00 C ATOM 581 O ARG A 37 10.909 16.932 0.234 1.00 0.00 O ATOM 582 CB ARG A 37 13.601 17.546 1.080 1.00 0.00 C ATOM 583 CG ARG A 37 15.126 17.705 1.098 1.00 0.00 C ATOM 584 CD ARG A 37 15.496 19.015 1.803 1.00 0.00 C ATOM 585 NE ARG A 37 14.998 20.159 1.043 1.00 0.00 N ATOM 586 CZ ARG A 37 15.663 20.631 -0.006 1.00 0.00 C ATOM 587 NH1 ARG A 37 16.783 20.071 -0.375 1.00 0.00 N ATOM 588 NH2 ARG A 37 15.197 21.655 -0.668 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.399 17.214 -1.501 1.00 0.00 H new ATOM 0 HA ARG A 37 13.733 15.406 0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.145 18.399 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.218 17.535 2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.584 16.861 1.613 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.514 17.706 0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 37 15.074 19.026 2.808 1.00 0.00 H new ATOM 0 HD3 ARG A 37 16.578 19.085 1.910 1.00 0.00 H new ATOM 0 HE ARG A 37 14.124 20.604 1.323 1.00 0.00 H new ATOM 0 HH11 ARG A 37 17.148 19.271 0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 37 17.293 20.433 -1.180 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.322 22.093 -0.380 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.708 22.017 -1.473 1.00 0.00 H new ATOM 602 N CYS A 38 11.322 14.820 0.887 1.00 0.00 N ATOM 603 CA CYS A 38 9.908 14.484 1.043 1.00 0.00 C ATOM 604 C CYS A 38 9.548 14.315 2.509 1.00 0.00 C ATOM 605 O CYS A 38 10.153 13.509 3.216 1.00 0.00 O ATOM 606 CB CYS A 38 9.593 13.185 0.309 1.00 0.00 C ATOM 607 SG CYS A 38 7.842 12.783 0.523 1.00 0.00 S ATOM 0 H CYS A 38 11.964 14.057 1.100 1.00 0.00 H new ATOM 0 HA CYS A 38 9.324 15.302 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.827 13.287 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.213 12.376 0.696 1.00 0.00 H new ATOM 0 HG CYS A 38 7.124 13.845 0.310 1.00 0.00 H new ATOM 613 N ASN A 39 8.554 15.071 2.960 1.00 0.00 N ATOM 614 CA ASN A 39 8.106 14.989 4.352 1.00 0.00 C ATOM 615 C ASN A 39 6.783 14.241 4.421 1.00 0.00 C ATOM 616 O ASN A 39 5.989 14.284 3.482 1.00 0.00 O ATOM 617 CB ASN A 39 7.935 16.389 4.940 1.00 0.00 C ATOM 618 CG ASN A 39 9.295 17.060 5.072 1.00 0.00 C ATOM 619 OD1 ASN A 39 10.322 16.383 5.094 1.00 0.00 O ATOM 620 ND2 ASN A 39 9.365 18.360 5.153 1.00 0.00 N ATOM 0 H ASN A 39 8.043 15.745 2.389 1.00 0.00 H new ATOM 0 HA ASN A 39 8.858 14.454 4.931 1.00 0.00 H new ATOM 0 HB2 ASN A 39 7.285 16.986 4.300 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.453 16.328 5.916 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.273 18.818 5.235 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.512 18.919 5.134 1.00 0.00 H new ATOM 627 N VAL A 40 6.548 13.555 5.536 1.00 0.00 N ATOM 628 CA VAL A 40 5.304 12.801 5.713 1.00 0.00 C ATOM 629 C VAL A 40 4.545 13.326 6.918 1.00 0.00 C ATOM 630 O VAL A 40 5.037 13.281 8.042 1.00 0.00 O ATOM 631 CB VAL A 40 5.620 11.313 5.919 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.628 11.139 7.064 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.330 10.551 6.256 1.00 0.00 C ATOM 0 H VAL A 40 7.193 13.503 6.325 1.00 0.00 H new ATOM 0 HA VAL A 40 4.691 12.921 4.820 1.00 0.00 H new ATOM 0 HB VAL A 40 6.051 10.915 5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.844 10.079 7.201 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.549 11.669 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.207 11.545 7.984 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.559 9.495 6.401 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.895 10.957 7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.619 10.659 5.437 1.00 0.00 H new ATOM 643 N THR A 41 3.333 13.813 6.673 1.00 0.00 N ATOM 644 CA THR A 41 2.494 14.341 7.754 1.00 0.00 C ATOM 645 C THR A 41 1.533 13.266 8.244 1.00 0.00 C ATOM 646 O THR A 41 0.743 12.727 7.466 1.00 0.00 O ATOM 647 CB THR A 41 1.692 15.548 7.260 1.00 0.00 C ATOM 648 OG1 THR A 41 2.586 16.567 6.836 1.00 0.00 O ATOM 649 CG2 THR A 41 0.810 16.075 8.396 1.00 0.00 C ATOM 0 H THR A 41 2.909 13.855 5.746 1.00 0.00 H new ATOM 0 HA THR A 41 3.142 14.650 8.574 1.00 0.00 H new ATOM 0 HB THR A 41 1.061 15.249 6.423 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.074 17.340 6.518 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.239 16.934 8.045 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.125 15.291 8.718 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.438 16.375 9.235 1.00 0.00 H new ATOM 657 N PHE A 42 1.606 12.949 9.537 1.00 0.00 N ATOM 658 CA PHE A 42 0.733 11.927 10.121 1.00 0.00 C ATOM 659 C PHE A 42 0.318 12.328 11.539 1.00 0.00 C ATOM 660 O PHE A 42 1.141 12.802 12.324 1.00 0.00 O ATOM 661 CB PHE A 42 1.471 10.568 10.156 1.00 0.00 C ATOM 662 CG PHE A 42 0.469 9.435 10.096 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.325 9.304 8.961 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.325 8.531 11.159 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.265 8.279 8.871 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.622 7.494 11.068 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.413 7.373 9.924 1.00 0.00 C ATOM 0 H PHE A 42 2.254 13.380 10.196 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.163 11.837 9.506 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.162 10.498 9.316 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.066 10.491 11.066 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.212 10.001 8.144 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.938 8.630 12.043 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.879 8.185 7.987 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.737 6.793 11.882 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.140 6.578 9.853 1.00 0.00 H new ATOM 677 N CYS A 43 -0.956 12.128 11.862 1.00 0.00 N ATOM 678 CA CYS A 43 -1.461 12.467 13.190 1.00 0.00 C ATOM 679 C CYS A 43 -0.901 13.811 13.658 1.00 0.00 C ATOM 680 O CYS A 43 -0.526 13.966 14.820 1.00 0.00 O ATOM 681 CB CYS A 43 -1.085 11.363 14.185 1.00 0.00 C ATOM 682 SG CYS A 43 0.654 11.533 14.663 1.00 0.00 S ATOM 0 H CYS A 43 -1.653 11.736 11.229 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.547 12.550 13.138 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.722 11.424 15.068 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.254 10.384 13.737 1.00 0.00 H new ATOM 0 HG CYS A 43 1.326 12.053 13.679 1.00 0.00 H new ATOM 688 N GLY A 44 -0.873 14.781 12.750 1.00 0.00 N ATOM 689 CA GLY A 44 -0.378 16.114 13.080 1.00 0.00 C ATOM 690 C GLY A 44 1.115 16.092 13.397 1.00 0.00 C ATOM 691 O GLY A 44 1.593 16.878 14.217 1.00 0.00 O ATOM 0 H GLY A 44 -1.185 14.671 11.785 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.564 16.790 12.245 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.927 16.506 13.936 1.00 0.00 H new ATOM 695 N GLN A 45 1.851 15.193 12.743 1.00 0.00 N ATOM 696 CA GLN A 45 3.295 15.080 12.961 1.00 0.00 C ATOM 697 C GLN A 45 4.021 14.922 11.631 1.00 0.00 C ATOM 698 O GLN A 45 3.640 14.095 10.802 1.00 0.00 O ATOM 699 CB GLN A 45 3.593 13.876 13.848 1.00 0.00 C ATOM 700 CG GLN A 45 2.857 14.021 15.181 1.00 0.00 C ATOM 701 CD GLN A 45 3.367 15.248 15.928 1.00 0.00 C ATOM 702 OE1 GLN A 45 4.573 15.406 16.110 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.515 16.129 16.375 1.00 0.00 N ATOM 0 H GLN A 45 1.474 14.535 12.061 1.00 0.00 H new ATOM 0 HA GLN A 45 3.644 15.989 13.451 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.282 12.959 13.348 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.666 13.797 14.021 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.785 14.111 15.006 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.007 13.128 15.787 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.515 15.995 16.222 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.848 16.952 16.877 1.00 0.00 H new ATOM 712 N THR A 46 5.067 15.724 11.428 1.00 0.00 N ATOM 713 CA THR A 46 5.841 15.671 10.185 1.00 0.00 C ATOM 714 C THR A 46 7.229 15.090 10.424 1.00 0.00 C ATOM 715 O THR A 46 8.094 15.742 11.007 1.00 0.00 O ATOM 716 CB THR A 46 5.981 17.080 9.603 1.00 0.00 C ATOM 717 OG1 THR A 46 6.706 17.893 10.515 1.00 0.00 O ATOM 718 CG2 THR A 46 4.593 17.679 9.373 1.00 0.00 C ATOM 0 H THR A 46 5.397 16.414 12.103 1.00 0.00 H new ATOM 0 HA THR A 46 5.310 15.027 9.485 1.00 0.00 H new ATOM 0 HB THR A 46 6.514 17.032 8.653 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.498 17.407 10.828 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.694 18.682 8.959 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.037 17.052 8.675 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.057 17.730 10.321 1.00 0.00 H new ATOM 726 N PHE A 47 7.435 13.859 9.958 1.00 0.00 N ATOM 727 CA PHE A 47 8.725 13.187 10.112 1.00 0.00 C ATOM 728 C PHE A 47 9.580 13.410 8.869 1.00 0.00 C ATOM 729 O PHE A 47 9.074 13.403 7.744 1.00 0.00 O ATOM 730 CB PHE A 47 8.513 11.688 10.334 1.00 0.00 C ATOM 731 CG PHE A 47 8.016 11.455 11.739 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.674 11.692 12.041 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.889 10.996 12.733 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.200 11.470 13.339 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.417 10.777 14.032 1.00 0.00 C ATOM 736 CZ PHE A 47 7.071 11.014 14.334 1.00 0.00 C ATOM 0 H PHE A 47 6.728 13.308 9.472 1.00 0.00 H new ATOM 0 HA PHE A 47 9.239 13.605 10.978 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.793 11.301 9.613 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.447 11.150 10.173 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.002 12.046 11.274 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.927 10.811 12.497 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.161 11.651 13.573 1.00 0.00 H new ATOM 0 HE2 PHE A 47 9.090 10.426 14.800 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.705 10.845 15.336 1.00 0.00 H new ATOM 746 N GLN A 48 10.877 13.613 9.084 1.00 0.00 N ATOM 747 CA GLN A 48 11.803 13.842 7.979 1.00 0.00 C ATOM 748 C GLN A 48 13.216 13.422 8.371 1.00 0.00 C ATOM 749 O GLN A 48 13.604 13.527 9.536 1.00 0.00 O ATOM 750 CB GLN A 48 11.796 15.324 7.595 1.00 0.00 C ATOM 751 CG GLN A 48 12.184 16.172 8.808 1.00 0.00 C ATOM 752 CD GLN A 48 12.068 17.653 8.467 1.00 0.00 C ATOM 753 OE1 GLN A 48 11.536 18.009 7.414 1.00 0.00 O ATOM 754 NE2 GLN A 48 12.533 18.546 9.298 1.00 0.00 N ATOM 0 H GLN A 48 11.309 13.624 10.008 1.00 0.00 H new ATOM 0 HA GLN A 48 11.482 13.243 7.127 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.494 15.501 6.777 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.807 15.613 7.238 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.536 15.933 9.651 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.204 15.939 9.113 1.00 0.00 H new ATOM 0 HE21 GLN A 48 12.973 18.251 10.170 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.456 19.539 9.076 1.00 0.00 H new ATOM 763 N SER A 49 13.979 12.952 7.391 1.00 0.00 N ATOM 764 CA SER A 49 15.353 12.522 7.636 1.00 0.00 C ATOM 765 C SER A 49 16.305 13.712 7.565 1.00 0.00 C ATOM 766 O SER A 49 15.927 14.796 7.118 1.00 0.00 O ATOM 767 CB SER A 49 15.768 11.479 6.600 1.00 0.00 C ATOM 768 OG SER A 49 15.494 11.981 5.300 1.00 0.00 O ATOM 0 H SER A 49 13.672 12.859 6.423 1.00 0.00 H new ATOM 0 HA SER A 49 15.403 12.084 8.633 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.829 11.252 6.699 1.00 0.00 H new ATOM 0 HB3 SER A 49 15.226 10.548 6.766 1.00 0.00 H new ATOM 0 HG SER A 49 15.685 11.287 4.635 1.00 0.00 H new ATOM 774 N SER A 50 17.543 13.502 8.006 1.00 0.00 N ATOM 775 CA SER A 50 18.556 14.559 7.988 1.00 0.00 C ATOM 776 C SER A 50 19.387 14.482 6.712 1.00 0.00 C ATOM 777 O SER A 50 20.293 15.290 6.500 1.00 0.00 O ATOM 778 CB SER A 50 19.472 14.422 9.203 1.00 0.00 C ATOM 779 OG SER A 50 20.241 13.234 9.078 1.00 0.00 O ATOM 0 H SER A 50 17.870 12.611 8.380 1.00 0.00 H new ATOM 0 HA SER A 50 18.049 15.524 8.021 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.129 15.288 9.277 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.880 14.392 10.118 1.00 0.00 H new ATOM 0 HG SER A 50 20.831 13.143 9.855 1.00 0.00 H new ATOM 785 N GLU A 51 19.078 13.500 5.864 1.00 0.00 N ATOM 786 CA GLU A 51 19.803 13.313 4.604 1.00 0.00 C ATOM 787 C GLU A 51 18.845 13.409 3.422 1.00 0.00 C ATOM 788 O GLU A 51 17.650 13.142 3.550 1.00 0.00 O ATOM 789 CB GLU A 51 20.497 11.950 4.596 1.00 0.00 C ATOM 790 CG GLU A 51 21.607 11.943 5.648 1.00 0.00 C ATOM 791 CD GLU A 51 22.247 10.561 5.721 1.00 0.00 C ATOM 792 OE1 GLU A 51 21.876 9.716 4.923 1.00 0.00 O ATOM 793 OE2 GLU A 51 23.094 10.368 6.577 1.00 0.00 O1- ATOM 0 H GLU A 51 18.333 12.823 6.025 1.00 0.00 H new ATOM 0 HA GLU A 51 20.553 14.099 4.515 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.776 11.160 4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.914 11.747 3.609 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.361 12.689 5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.199 12.216 6.621 1.00 0.00 H new ATOM 800 N PHE A 52 19.391 13.806 2.276 1.00 0.00 N ATOM 801 CA PHE A 52 18.605 13.960 1.050 1.00 0.00 C ATOM 802 C PHE A 52 18.871 12.800 0.123 1.00 0.00 C ATOM 803 O PHE A 52 20.011 12.393 -0.093 1.00 0.00 O ATOM 804 CB PHE A 52 18.942 15.280 0.331 1.00 0.00 C ATOM 805 CG PHE A 52 20.355 15.661 0.639 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.651 16.051 1.928 1.00 0.00 C ATOM 807 CD2 PHE A 52 21.349 15.633 -0.342 1.00 0.00 C ATOM 808 CE1 PHE A 52 21.951 16.423 2.272 1.00 0.00 C ATOM 809 CE2 PHE A 52 22.660 16.008 -0.013 1.00 0.00 C ATOM 810 CZ PHE A 52 22.960 16.403 1.300 1.00 0.00 C ATOM 0 H PHE A 52 20.381 14.029 2.168 1.00 0.00 H new ATOM 0 HA PHE A 52 17.551 13.979 1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 52 18.810 15.166 -0.745 1.00 0.00 H new ATOM 0 HB3 PHE A 52 18.262 16.068 0.654 1.00 0.00 H new ATOM 0 HD1 PHE A 52 19.872 16.069 2.676 1.00 0.00 H new ATOM 0 HD2 PHE A 52 21.109 15.324 -1.349 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.179 16.725 3.284 1.00 0.00 H new ATOM 0 HE2 PHE A 52 23.434 15.993 -0.766 1.00 0.00 H new ATOM 0 HZ PHE A 52 23.968 16.691 1.561 1.00 0.00 H new ATOM 820 N PHE A 53 17.798 12.283 -0.412 1.00 0.00 N ATOM 821 CA PHE A 53 17.867 11.148 -1.330 1.00 0.00 C ATOM 822 C PHE A 53 18.103 11.631 -2.769 1.00 0.00 C ATOM 823 O PHE A 53 17.635 12.710 -3.144 1.00 0.00 O ATOM 824 CB PHE A 53 16.570 10.324 -1.268 1.00 0.00 C ATOM 825 CG PHE A 53 15.977 10.434 0.108 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.235 11.562 0.450 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.171 9.416 1.036 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.680 11.677 1.725 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.623 9.531 2.309 1.00 0.00 C ATOM 830 CZ PHE A 53 14.877 10.659 2.658 1.00 0.00 C ATOM 0 H PHE A 53 16.853 12.624 -0.234 1.00 0.00 H new ATOM 0 HA PHE A 53 18.703 10.518 -1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.860 10.685 -2.012 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.777 9.280 -1.505 1.00 0.00 H new ATOM 0 HD1 PHE A 53 15.089 12.350 -0.274 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.744 8.541 0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 53 14.101 12.550 1.988 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.775 8.743 3.032 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.454 10.743 3.648 1.00 0.00 H new ATOM 840 N PRO A 54 18.800 10.859 -3.579 1.00 0.00 N ATOM 841 CA PRO A 54 19.075 11.222 -5.003 1.00 0.00 C ATOM 842 C PRO A 54 17.853 11.008 -5.909 1.00 0.00 C ATOM 843 O PRO A 54 17.895 11.321 -7.098 1.00 0.00 O ATOM 844 CB PRO A 54 20.226 10.287 -5.397 1.00 0.00 C ATOM 845 CG PRO A 54 20.037 9.069 -4.550 1.00 0.00 C ATOM 846 CD PRO A 54 19.413 9.557 -3.233 1.00 0.00 C ATOM 0 HA PRO A 54 19.319 12.278 -5.116 1.00 0.00 H new ATOM 0 HB2 PRO A 54 20.189 10.040 -6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 54 21.194 10.752 -5.211 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.387 8.347 -5.045 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.989 8.569 -4.369 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.669 8.853 -2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 54 20.166 9.667 -2.453 1.00 0.00 H new ATOM 854 N THR A 55 16.776 10.453 -5.345 1.00 0.00 N ATOM 855 CA THR A 55 15.555 10.190 -6.124 1.00 0.00 C ATOM 856 C THR A 55 14.306 10.601 -5.349 1.00 0.00 C ATOM 857 O THR A 55 14.313 10.664 -4.119 1.00 0.00 O ATOM 858 CB THR A 55 15.484 8.695 -6.473 1.00 0.00 C ATOM 859 OG1 THR A 55 16.802 8.193 -6.635 1.00 0.00 O ATOM 860 CG2 THR A 55 14.691 8.485 -7.769 1.00 0.00 C ATOM 0 H THR A 55 16.721 10.179 -4.364 1.00 0.00 H new ATOM 0 HA THR A 55 15.595 10.782 -7.038 1.00 0.00 H new ATOM 0 HB THR A 55 14.980 8.163 -5.666 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.764 7.239 -6.856 1.00 0.00 H new ATOM 0 HG21 THR A 55 14.650 7.421 -8.002 1.00 0.00 H new ATOM 0 HG22 THR A 55 13.678 8.868 -7.642 1.00 0.00 H new ATOM 0 HG23 THR A 55 15.180 9.017 -8.585 1.00 0.00 H new ATOM 868 N LEU A 56 13.243 10.904 -6.085 1.00 0.00 N ATOM 869 CA LEU A 56 12.000 11.334 -5.462 1.00 0.00 C ATOM 870 C LEU A 56 11.384 10.216 -4.622 1.00 0.00 C ATOM 871 O LEU A 56 11.220 10.363 -3.409 1.00 0.00 O ATOM 872 CB LEU A 56 11.009 11.790 -6.549 1.00 0.00 C ATOM 873 CG LEU A 56 10.386 13.133 -6.163 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.518 13.617 -7.309 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.532 12.972 -4.898 1.00 0.00 C ATOM 0 H LEU A 56 13.217 10.860 -7.104 1.00 0.00 H new ATOM 0 HA LEU A 56 12.220 12.168 -4.795 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.523 11.881 -7.506 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.227 11.041 -6.677 1.00 0.00 H new ATOM 0 HG LEU A 56 11.175 13.858 -5.962 1.00 0.00 H new ATOM 0 HD11 LEU A 56 9.068 14.574 -7.046 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.130 13.737 -8.203 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.732 12.888 -7.503 1.00 0.00 H new ATOM 0 HD21 LEU A 56 9.093 13.933 -4.631 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.738 12.249 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.158 12.619 -4.079 1.00 0.00 H new ATOM 887 N LYS A 57 11.017 9.109 -5.266 1.00 0.00 N ATOM 888 CA LYS A 57 10.392 8.000 -4.562 1.00 0.00 C ATOM 889 C LYS A 57 11.267 7.536 -3.407 1.00 0.00 C ATOM 890 O LYS A 57 10.763 7.125 -2.360 1.00 0.00 O ATOM 891 CB LYS A 57 10.184 6.840 -5.542 1.00 0.00 C ATOM 892 CG LYS A 57 9.129 7.223 -6.589 1.00 0.00 C ATOM 893 CD LYS A 57 8.974 6.077 -7.596 1.00 0.00 C ATOM 894 CE LYS A 57 7.916 6.445 -8.641 1.00 0.00 C ATOM 895 NZ LYS A 57 7.767 5.327 -9.616 1.00 0.00 N1+ ATOM 0 H LYS A 57 11.142 8.960 -6.267 1.00 0.00 H new ATOM 0 HA LYS A 57 9.434 8.330 -4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 57 11.125 6.595 -6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.866 5.949 -5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.175 7.427 -6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.426 8.137 -7.104 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.928 5.879 -8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.685 5.162 -7.078 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.962 6.645 -8.153 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.206 7.358 -9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.049 5.578 -10.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.677 5.157 -10.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.472 4.465 -9.114 1.00 0.00 H new ATOM 909 N SER A 58 12.571 7.607 -3.594 1.00 0.00 N ATOM 910 CA SER A 58 13.489 7.191 -2.547 1.00 0.00 C ATOM 911 C SER A 58 13.174 7.935 -1.254 1.00 0.00 C ATOM 912 O SER A 58 13.286 7.380 -0.163 1.00 0.00 O ATOM 913 CB SER A 58 14.929 7.477 -2.968 1.00 0.00 C ATOM 914 OG SER A 58 15.303 6.563 -3.990 1.00 0.00 O ATOM 0 H SER A 58 13.016 7.944 -4.448 1.00 0.00 H new ATOM 0 HA SER A 58 13.373 6.120 -2.382 1.00 0.00 H new ATOM 0 HB2 SER A 58 15.019 8.502 -3.328 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.598 7.380 -2.113 1.00 0.00 H new ATOM 0 HG SER A 58 16.226 6.742 -4.267 1.00 0.00 H new ATOM 920 N ALA A 59 12.775 9.194 -1.388 1.00 0.00 N ATOM 921 CA ALA A 59 12.439 10.008 -0.227 1.00 0.00 C ATOM 922 C ALA A 59 11.114 9.567 0.400 1.00 0.00 C ATOM 923 O ALA A 59 11.001 9.462 1.621 1.00 0.00 O ATOM 924 CB ALA A 59 12.356 11.475 -0.643 1.00 0.00 C ATOM 0 H ALA A 59 12.677 9.671 -2.284 1.00 0.00 H new ATOM 0 HA ALA A 59 13.221 9.879 0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.105 12.085 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.318 11.794 -1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.586 11.594 -1.406 1.00 0.00 H new ATOM 930 N GLU A 60 10.118 9.309 -0.443 1.00 0.00 N ATOM 931 CA GLU A 60 8.805 8.879 0.037 1.00 0.00 C ATOM 932 C GLU A 60 8.905 7.528 0.740 1.00 0.00 C ATOM 933 O GLU A 60 8.322 7.327 1.806 1.00 0.00 O ATOM 934 CB GLU A 60 7.844 8.765 -1.149 1.00 0.00 C ATOM 935 CG GLU A 60 7.556 10.158 -1.711 1.00 0.00 C ATOM 936 CD GLU A 60 6.726 10.049 -2.984 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.444 8.933 -3.391 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.383 11.083 -3.536 1.00 0.00 O1- ATOM 0 H GLU A 60 10.193 9.389 -1.457 1.00 0.00 H new ATOM 0 HA GLU A 60 8.433 9.616 0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.279 8.132 -1.923 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.915 8.290 -0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.023 10.754 -0.970 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.493 10.674 -1.922 1.00 0.00 H new ATOM 945 N HIS A 61 9.645 6.607 0.135 1.00 0.00 N ATOM 946 CA HIS A 61 9.813 5.276 0.712 1.00 0.00 C ATOM 947 C HIS A 61 10.546 5.358 2.050 1.00 0.00 C ATOM 948 O HIS A 61 10.102 4.790 3.052 1.00 0.00 O ATOM 949 CB HIS A 61 10.605 4.398 -0.263 1.00 0.00 C ATOM 950 CG HIS A 61 9.817 4.217 -1.530 1.00 0.00 C ATOM 951 ND1 HIS A 61 8.548 3.660 -1.543 1.00 0.00 N ATOM 952 CD2 HIS A 61 10.109 4.512 -2.839 1.00 0.00 C ATOM 953 CE1 HIS A 61 8.127 3.638 -2.821 1.00 0.00 C ATOM 954 NE2 HIS A 61 9.039 4.147 -3.651 1.00 0.00 N ATOM 0 H HIS A 61 10.135 6.754 -0.747 1.00 0.00 H new ATOM 0 HA HIS A 61 8.830 4.839 0.885 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.568 4.859 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.812 3.429 0.190 1.00 0.00 H new ATOM 0 HD1 HIS A 61 8.028 3.327 -0.731 1.00 0.00 H new ATOM 0 HD2 HIS A 61 11.029 4.959 -3.186 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.168 3.255 -3.136 1.00 0.00 H new ATOM 962 N ALA A 62 11.662 6.079 2.061 1.00 0.00 N ATOM 963 CA ALA A 62 12.452 6.244 3.277 1.00 0.00 C ATOM 964 C ALA A 62 11.671 7.039 4.322 1.00 0.00 C ATOM 965 O ALA A 62 11.784 6.789 5.527 1.00 0.00 O ATOM 966 CB ALA A 62 13.763 6.961 2.952 1.00 0.00 C ATOM 0 H ALA A 62 12.040 6.558 1.244 1.00 0.00 H new ATOM 0 HA ALA A 62 12.672 5.257 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.348 7.081 3.864 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.331 6.372 2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.546 7.942 2.528 1.00 0.00 H new ATOM 972 N ALA A 63 10.883 8.001 3.854 1.00 0.00 N ATOM 973 CA ALA A 63 10.094 8.830 4.754 1.00 0.00 C ATOM 974 C ALA A 63 9.166 7.962 5.593 1.00 0.00 C ATOM 975 O ALA A 63 9.000 8.189 6.791 1.00 0.00 O ATOM 976 CB ALA A 63 9.271 9.836 3.947 1.00 0.00 C ATOM 0 H ALA A 63 10.775 8.224 2.865 1.00 0.00 H new ATOM 0 HA ALA A 63 10.770 9.368 5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.683 10.453 4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.940 10.471 3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.603 9.301 3.272 1.00 0.00 H new ATOM 982 N ALA A 64 8.564 6.965 4.962 1.00 0.00 N ATOM 983 CA ALA A 64 7.663 6.066 5.666 1.00 0.00 C ATOM 984 C ALA A 64 8.431 5.233 6.703 1.00 0.00 C ATOM 985 O ALA A 64 7.905 4.930 7.766 1.00 0.00 O ATOM 986 CB ALA A 64 6.954 5.161 4.660 1.00 0.00 C ATOM 0 H ALA A 64 8.682 6.759 3.970 1.00 0.00 H new ATOM 0 HA ALA A 64 6.916 6.655 6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.279 4.488 5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.383 5.772 3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.693 4.577 4.112 1.00 0.00 H new ATOM 992 N LYS A 65 9.679 4.873 6.392 1.00 0.00 N ATOM 993 CA LYS A 65 10.497 4.084 7.312 1.00 0.00 C ATOM 994 C LYS A 65 10.567 4.747 8.683 1.00 0.00 C ATOM 995 O LYS A 65 10.376 4.089 9.706 1.00 0.00 O ATOM 996 CB LYS A 65 11.909 3.957 6.746 1.00 0.00 C ATOM 997 CG LYS A 65 12.700 2.939 7.567 1.00 0.00 C ATOM 998 CD LYS A 65 14.071 2.725 6.924 1.00 0.00 C ATOM 999 CE LYS A 65 14.846 1.678 7.725 1.00 0.00 C ATOM 1000 NZ LYS A 65 15.031 2.161 9.122 1.00 0.00 N1+ ATOM 0 H LYS A 65 10.141 5.114 5.515 1.00 0.00 H new ATOM 0 HA LYS A 65 10.043 3.100 7.423 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.867 3.644 5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 65 12.409 4.925 6.768 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.817 3.293 8.591 1.00 0.00 H new ATOM 0 HG3 LYS A 65 12.158 1.995 7.617 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.954 2.396 5.891 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.624 3.664 6.899 1.00 0.00 H new ATOM 0 HE2 LYS A 65 14.306 0.731 7.724 1.00 0.00 H new ATOM 0 HE3 LYS A 65 15.815 1.493 7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 15.839 1.670 9.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 15.212 3.185 9.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 14.171 1.966 9.674 1.00 0.00 H new ATOM 1014 N ILE A 66 10.839 6.042 8.718 1.00 0.00 N ATOM 1015 CA ILE A 66 10.911 6.739 9.991 1.00 0.00 C ATOM 1016 C ILE A 66 9.508 6.953 10.568 1.00 0.00 C ATOM 1017 O ILE A 66 9.335 7.052 11.781 1.00 0.00 O ATOM 1018 CB ILE A 66 11.620 8.078 9.793 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.955 8.851 8.654 1.00 0.00 C ATOM 1020 CG2 ILE A 66 13.090 7.832 9.451 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.562 10.251 8.556 1.00 0.00 C ATOM 0 H ILE A 66 11.010 6.622 7.897 1.00 0.00 H new ATOM 0 HA ILE A 66 11.476 6.134 10.700 1.00 0.00 H new ATOM 0 HB ILE A 66 11.552 8.660 10.712 1.00 0.00 H new ATOM 0 HG12 ILE A 66 11.091 8.319 7.713 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.881 8.921 8.828 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.596 8.787 9.310 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.567 7.286 10.265 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.157 7.247 8.534 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.085 10.798 7.743 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.403 10.783 9.494 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.631 10.171 8.361 1.00 0.00 H new ATOM 1033 N ALA A 67 8.518 7.040 9.682 1.00 0.00 N ATOM 1034 CA ALA A 67 7.131 7.260 10.100 1.00 0.00 C ATOM 1035 C ALA A 67 6.541 6.029 10.793 1.00 0.00 C ATOM 1036 O ALA A 67 5.983 6.125 11.890 1.00 0.00 O ATOM 1037 CB ALA A 67 6.279 7.608 8.878 1.00 0.00 C ATOM 0 H ALA A 67 8.647 6.962 8.673 1.00 0.00 H new ATOM 0 HA ALA A 67 7.126 8.083 10.815 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.247 7.772 9.189 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.665 8.514 8.411 1.00 0.00 H new ATOM 0 HB3 ALA A 67 6.317 6.787 8.162 1.00 0.00 H new ATOM 1043 N VAL A 68 6.667 4.878 10.141 1.00 0.00 N ATOM 1044 CA VAL A 68 6.140 3.635 10.685 1.00 0.00 C ATOM 1045 C VAL A 68 6.842 3.286 11.986 1.00 0.00 C ATOM 1046 O VAL A 68 6.250 2.674 12.877 1.00 0.00 O ATOM 1047 CB VAL A 68 6.321 2.498 9.671 1.00 0.00 C ATOM 1048 CG1 VAL A 68 7.811 2.208 9.470 1.00 0.00 C ATOM 1049 CG2 VAL A 68 5.624 1.238 10.188 1.00 0.00 C ATOM 0 H VAL A 68 7.129 4.782 9.237 1.00 0.00 H new ATOM 0 HA VAL A 68 5.077 3.767 10.886 1.00 0.00 H new ATOM 0 HB VAL A 68 5.882 2.796 8.719 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.930 1.400 8.749 1.00 0.00 H new ATOM 0 HG12 VAL A 68 8.309 3.103 9.097 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.256 1.915 10.421 1.00 0.00 H new ATOM 0 HG21 VAL A 68 5.752 0.430 9.468 1.00 0.00 H new ATOM 0 HG22 VAL A 68 6.061 0.946 11.143 1.00 0.00 H new ATOM 0 HG23 VAL A 68 4.561 1.439 10.322 1.00 0.00 H new ATOM 1059 N ALA A 69 8.103 3.682 12.101 1.00 0.00 N ATOM 1060 CA ALA A 69 8.870 3.411 13.309 1.00 0.00 C ATOM 1061 C ALA A 69 8.338 4.229 14.484 1.00 0.00 C ATOM 1062 O ALA A 69 8.331 3.766 15.623 1.00 0.00 O ATOM 1063 CB ALA A 69 10.347 3.742 13.072 1.00 0.00 C ATOM 0 H ALA A 69 8.613 4.189 11.378 1.00 0.00 H new ATOM 0 HA ALA A 69 8.769 2.353 13.551 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.916 3.537 13.979 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.731 3.129 12.257 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.446 4.796 12.811 1.00 0.00 H new ATOM 1069 N SER A 70 7.886 5.446 14.192 1.00 0.00 N ATOM 1070 CA SER A 70 7.350 6.323 15.229 1.00 0.00 C ATOM 1071 C SER A 70 6.116 5.699 15.878 1.00 0.00 C ATOM 1072 O SER A 70 5.958 5.732 17.098 1.00 0.00 O ATOM 1073 CB SER A 70 6.982 7.678 14.621 1.00 0.00 C ATOM 1074 OG SER A 70 8.105 8.188 13.917 1.00 0.00 O ATOM 0 H SER A 70 7.880 5.845 13.253 1.00 0.00 H new ATOM 0 HA SER A 70 8.114 6.462 15.994 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.132 7.570 13.947 1.00 0.00 H new ATOM 0 HB3 SER A 70 6.681 8.373 15.405 1.00 0.00 H new ATOM 0 HG SER A 70 7.999 9.154 13.788 1.00 0.00 H new