USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 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 128:sc= 0.655 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.402 USER MOD Single : A 1 MET CE :methyl -174:sc= -0.717 (180deg=-0.886) USER MOD Single : A 1 MET N :NH3+ 180:sc= 1.3 (180deg=1.3) USER MOD Single : A 2 GLN : amide:sc=-0.00109 X(o=-0.0011,f=-0.088) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 1.06 (180deg=-0.995) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0199 USER MOD Single : A 14 THR OG1 : rot -73:sc= 0.443 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00657 USER MOD Single : A 25 ASN : amide:sc= -0.203 K(o=-0.2,f=-0.97) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 1.83 (180deg=1.58) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= 0.584 (180deg=0.378) USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-2.1!,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.442 K(o=0.44,f=-2.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.979 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 100:sc= 1.04 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.132 3.065 -5.144 1.00 9.67 N ATOM 2 CA MET A 1 -12.914 3.635 -3.795 1.00 10.38 C ATOM 3 C MET A 1 -11.597 4.305 -3.604 1.00 9.62 C ATOM 4 O MET A 1 -10.527 3.771 -3.893 1.00 9.62 O ATOM 5 CB MET A 1 -13.249 2.576 -2.732 1.00 13.77 C ATOM 6 CG MET A 1 -12.372 1.323 -2.772 1.00 16.29 C ATOM 7 SD MET A 1 -12.646 0.217 -1.356 1.00 17.17 S ATOM 8 CE MET A 1 -11.003 -0.529 -1.559 1.00 16.11 C ATOM 0 H1 MET A 1 -14.071 2.620 -5.185 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.076 3.823 -5.854 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.402 2.351 -5.341 1.00 9.67 H new ATOM 0 HA MET A 1 -13.606 4.468 -3.673 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.161 3.032 -1.746 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.290 2.277 -2.853 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.569 0.778 -3.695 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.324 1.621 -2.796 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.894 -1.363 -0.866 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.891 -0.889 -2.582 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.236 0.217 -1.351 1.00 16.11 H new ATOM 20 N GLN A 2 -11.527 5.488 -2.970 1.00 9.27 N ATOM 21 CA GLN A 2 -10.274 6.037 -2.554 1.00 9.07 C ATOM 22 C GLN A 2 -9.733 5.381 -1.330 1.00 8.72 C ATOM 23 O GLN A 2 -10.531 5.156 -0.421 1.00 8.22 O ATOM 24 CB GLN A 2 -10.381 7.564 -2.405 1.00 14.46 C ATOM 25 CG GLN A 2 -10.662 8.273 -3.732 1.00 17.01 C ATOM 26 CD GLN A 2 -10.856 9.762 -3.486 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.561 10.261 -2.611 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.215 10.556 -4.385 1.00 19.49 N ATOM 0 H GLN A 2 -12.338 6.065 -2.745 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.546 5.826 -3.337 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.175 7.800 -1.697 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.453 7.949 -1.983 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.834 8.113 -4.423 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.553 7.852 -4.199 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.631 10.138 -5.109 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -10.318 11.570 -4.335 1.00 19.49 H new ATOM 37 N ILE A 3 -8.435 5.035 -1.262 1.00 5.87 N ATOM 38 CA ILE A 3 -7.716 4.789 -0.050 1.00 5.07 C ATOM 39 C ILE A 3 -6.495 5.641 -0.105 1.00 4.01 C ATOM 40 O ILE A 3 -5.992 6.132 -1.114 1.00 4.61 O ATOM 41 CB ILE A 3 -7.432 3.332 0.171 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.415 2.696 -0.792 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.766 2.570 0.239 1.00 5.58 C ATOM 44 CD1 ILE A 3 -6.239 1.204 -0.517 1.00 10.83 C ATOM 0 H ILE A 3 -7.858 4.921 -2.095 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.314 5.057 0.821 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.914 3.251 1.126 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.747 2.841 -1.820 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.454 3.201 -0.693 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.572 1.510 0.399 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.365 2.958 1.063 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.308 2.702 -0.697 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.513 0.788 -1.216 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.883 1.062 0.503 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -7.195 0.696 -0.641 1.00 10.83 H new ATOM 56 N PHE A 4 -6.009 5.804 1.138 1.00 4.55 N ATOM 57 CA PHE A 4 -4.849 6.625 1.299 1.00 4.68 C ATOM 58 C PHE A 4 -3.606 5.829 1.505 1.00 5.30 C ATOM 59 O PHE A 4 -3.728 4.776 2.129 1.00 5.58 O ATOM 60 CB PHE A 4 -4.926 7.561 2.517 1.00 4.83 C ATOM 61 CG PHE A 4 -5.895 8.676 2.322 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.705 9.661 1.381 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.066 8.618 3.040 1.00 8.34 C ATOM 64 CE1 PHE A 4 -6.645 10.661 1.302 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.931 9.686 3.005 1.00 10.61 C ATOM 66 CZ PHE A 4 -7.740 10.730 2.130 1.00 8.90 C ATOM 0 H PHE A 4 -6.393 5.393 1.989 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.818 7.193 0.369 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.213 6.984 3.396 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.937 7.974 2.716 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.846 9.649 0.726 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -7.304 7.742 3.626 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -6.517 11.429 0.554 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.776 9.706 3.677 1.00 10.61 H new ATOM 0 HZ PHE A 4 -8.421 11.568 2.095 1.00 8.90 H new ATOM 76 N VAL A 5 -2.415 6.276 1.069 1.00 4.44 N ATOM 77 CA VAL A 5 -1.192 5.663 1.485 1.00 3.87 C ATOM 78 C VAL A 5 -0.310 6.711 2.071 1.00 4.93 C ATOM 79 O VAL A 5 0.014 7.696 1.408 1.00 6.84 O ATOM 80 CB VAL A 5 -0.325 4.927 0.506 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.849 4.189 1.170 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.268 4.116 -0.398 1.00 9.13 C ATOM 0 H VAL A 5 -2.299 7.061 0.429 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.572 4.887 2.150 1.00 3.87 H new ATOM 0 HB VAL A 5 0.233 5.602 -0.142 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.436 3.678 0.407 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.481 4.907 1.693 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.464 3.458 1.881 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.682 3.561 -1.130 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.844 3.418 0.210 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.948 4.793 -0.915 1.00 9.13 H new ATOM 92 N LYS A 6 0.022 6.497 3.356 1.00 6.04 N ATOM 93 CA LYS A 6 0.809 7.427 4.105 1.00 6.12 C ATOM 94 C LYS A 6 2.268 7.126 4.140 1.00 6.57 C ATOM 95 O LYS A 6 2.723 6.512 5.103 1.00 5.76 O ATOM 96 CB LYS A 6 0.374 7.603 5.570 1.00 7.45 C ATOM 97 CG LYS A 6 0.924 8.821 6.315 1.00 11.12 C ATOM 98 CD LYS A 6 0.500 8.823 7.785 1.00 14.54 C ATOM 99 CE LYS A 6 0.976 10.122 8.439 1.00 18.84 C ATOM 100 NZ LYS A 6 0.656 10.085 9.883 1.00 20.55 N ATOM 0 H LYS A 6 -0.259 5.669 3.882 1.00 6.04 H new ATOM 0 HA LYS A 6 0.628 8.343 3.543 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.715 7.652 5.597 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.666 6.709 6.120 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.012 8.827 6.250 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.571 9.733 5.833 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.584 8.737 7.864 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.927 7.963 8.301 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.050 10.243 8.295 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.493 10.978 7.969 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.978 10.966 10.333 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.372 9.987 10.008 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.137 9.276 10.325 1.00 20.55 H new ATOM 114 N THR A 7 3.016 7.585 3.121 1.00 7.41 N ATOM 115 CA THR A 7 4.443 7.500 3.140 1.00 7.48 C ATOM 116 C THR A 7 4.974 8.659 3.910 1.00 8.75 C ATOM 117 O THR A 7 4.504 9.775 3.692 1.00 8.58 O ATOM 118 CB THR A 7 4.963 7.697 1.746 1.00 9.61 C ATOM 119 OG1 THR A 7 4.257 6.853 0.848 1.00 11.78 O ATOM 120 CG2 THR A 7 6.393 7.168 1.544 1.00 9.17 C ATOM 0 H THR A 7 2.631 8.017 2.281 1.00 7.41 H new ATOM 0 HA THR A 7 4.736 6.539 3.562 1.00 7.48 H new ATOM 0 HB THR A 7 4.876 8.771 1.580 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.598 6.985 -0.061 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.704 7.344 0.514 1.00 9.17 H new ATOM 0 HG22 THR A 7 7.072 7.686 2.221 1.00 9.17 H new ATOM 0 HG23 THR A 7 6.418 6.099 1.753 1.00 9.17 H new ATOM 128 N LEU A 8 6.034 8.461 4.714 1.00 9.84 N ATOM 129 CA LEU A 8 6.659 9.471 5.509 1.00 14.15 C ATOM 130 C LEU A 8 7.694 10.233 4.755 1.00 17.37 C ATOM 131 O LEU A 8 7.640 11.462 4.754 1.00 17.01 O ATOM 132 CB LEU A 8 7.174 8.839 6.813 1.00 16.63 C ATOM 133 CG LEU A 8 6.103 8.080 7.614 1.00 18.88 C ATOM 134 CD1 LEU A 8 6.823 7.528 8.855 1.00 18.59 C ATOM 135 CD2 LEU A 8 4.839 8.860 8.014 1.00 19.31 C ATOM 0 H LEU A 8 6.478 7.548 4.814 1.00 9.84 H new ATOM 0 HA LEU A 8 5.921 10.227 5.776 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.987 8.153 6.574 1.00 16.63 H new ATOM 0 HB3 LEU A 8 7.594 9.624 7.442 1.00 16.63 H new ATOM 0 HG LEU A 8 5.692 7.311 6.959 1.00 18.88 H new ATOM 0 HD11 LEU A 8 6.114 6.975 9.471 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.629 6.863 8.543 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.238 8.354 9.433 1.00 18.59 H new ATOM 0 HD21 LEU A 8 4.170 8.206 8.573 1.00 19.31 H new ATOM 0 HD22 LEU A 8 5.118 9.711 8.636 1.00 19.31 H new ATOM 0 HD23 LEU A 8 4.332 9.217 7.117 1.00 19.31 H new ATOM 147 N THR A 9 8.682 9.559 4.140 1.00 18.33 N ATOM 148 CA THR A 9 9.788 10.137 3.440 1.00 19.24 C ATOM 149 C THR A 9 9.363 10.316 2.023 1.00 19.48 C ATOM 150 O THR A 9 9.732 9.610 1.086 1.00 23.14 O ATOM 151 CB THR A 9 11.120 9.452 3.516 1.00 18.97 C ATOM 152 OG1 THR A 9 11.297 9.024 4.859 1.00 20.24 O ATOM 153 CG2 THR A 9 12.184 10.444 3.017 1.00 19.70 C ATOM 0 H THR A 9 8.709 8.539 4.132 1.00 18.33 H new ATOM 0 HA THR A 9 10.003 11.071 3.959 1.00 19.24 H new ATOM 0 HB THR A 9 11.199 8.567 2.885 1.00 18.97 H new ATOM 0 HG1 THR A 9 12.160 8.568 4.946 1.00 20.24 H new ATOM 0 HG21 THR A 9 13.167 9.975 3.060 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.962 10.729 1.988 1.00 19.70 H new ATOM 0 HG23 THR A 9 12.178 11.332 3.649 1.00 19.70 H new ATOM 161 N GLY A 10 8.347 11.198 2.002 1.00 19.43 N ATOM 162 CA GLY A 10 7.631 11.491 0.800 1.00 18.74 C ATOM 163 C GLY A 10 6.378 12.137 1.282 1.00 17.62 C ATOM 164 O GLY A 10 6.425 12.964 2.191 1.00 19.74 O ATOM 0 H GLY A 10 8.021 11.710 2.822 1.00 19.43 H new ATOM 0 HA2 GLY A 10 8.198 12.155 0.148 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.421 10.587 0.229 1.00 18.74 H new ATOM 168 N LYS A 11 5.224 11.737 0.718 1.00 13.56 N ATOM 169 CA LYS A 11 3.931 12.266 1.022 1.00 11.91 C ATOM 170 C LYS A 11 2.785 11.313 1.028 1.00 10.18 C ATOM 171 O LYS A 11 3.026 10.168 0.650 1.00 9.10 O ATOM 172 CB LYS A 11 3.597 13.372 0.006 1.00 13.43 C ATOM 173 CG LYS A 11 3.320 12.843 -1.402 1.00 16.69 C ATOM 174 CD LYS A 11 2.813 14.041 -2.208 1.00 17.92 C ATOM 175 CE LYS A 11 2.866 13.755 -3.710 1.00 20.81 C ATOM 176 NZ LYS A 11 4.257 13.563 -4.177 1.00 21.93 N ATOM 0 H LYS A 11 5.193 11.003 0.010 1.00 13.56 H new ATOM 0 HA LYS A 11 4.028 12.610 2.052 1.00 11.91 H new ATOM 0 HB2 LYS A 11 2.725 13.925 0.356 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.426 14.078 -0.036 1.00 13.43 H new ATOM 0 HG2 LYS A 11 4.223 12.427 -1.848 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.578 12.045 -1.380 1.00 16.69 H new ATOM 0 HD2 LYS A 11 1.789 14.274 -1.915 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.417 14.919 -1.980 1.00 17.92 H new ATOM 0 HE2 LYS A 11 2.280 12.863 -3.932 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.409 14.581 -4.255 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.340 13.887 -5.162 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 4.904 14.112 -3.576 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.506 12.555 -4.122 1.00 21.93 H new ATOM 190 N THR A 12 1.584 11.768 1.427 1.00 9.63 N ATOM 191 CA THR A 12 0.431 10.923 1.393 1.00 9.85 C ATOM 192 C THR A 12 -0.418 10.949 0.169 1.00 11.66 C ATOM 193 O THR A 12 -0.981 11.969 -0.224 1.00 12.33 O ATOM 194 CB THR A 12 -0.503 11.236 2.524 1.00 10.85 C ATOM 195 OG1 THR A 12 0.152 11.141 3.781 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.669 10.235 2.589 1.00 9.63 C ATOM 0 H THR A 12 1.412 12.713 1.770 1.00 9.63 H new ATOM 0 HA THR A 12 0.896 9.939 1.446 1.00 9.85 H new ATOM 0 HB THR A 12 -0.859 12.249 2.335 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.483 11.352 4.497 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.325 10.494 3.421 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.233 10.272 1.657 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.277 9.229 2.736 1.00 9.63 H new ATOM 204 N ILE A 13 -0.540 9.817 -0.547 1.00 10.42 N ATOM 205 CA ILE A 13 -1.167 9.623 -1.817 1.00 11.84 C ATOM 206 C ILE A 13 -2.515 8.988 -1.811 1.00 10.55 C ATOM 207 O ILE A 13 -2.851 8.261 -0.878 1.00 11.92 O ATOM 208 CB ILE A 13 -0.257 8.937 -2.791 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.456 7.673 -2.281 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.827 9.938 -3.223 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.205 6.820 -3.304 1.00 16.46 C ATOM 0 H ILE A 13 -0.155 8.942 -0.193 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.359 10.644 -2.148 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.907 8.605 -3.601 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.167 7.976 -1.512 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.288 7.040 -1.797 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.502 9.460 -3.933 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.358 10.802 -3.694 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.391 10.263 -2.349 1.00 17.08 H new ATOM 0 HD11 ILE A 13 1.657 5.964 -2.803 1.00 16.46 H new ATOM 0 HD12 ILE A 13 0.508 6.468 -4.065 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.985 7.418 -3.775 1.00 16.46 H new ATOM 223 N THR A 14 -3.341 9.206 -2.850 1.00 9.39 N ATOM 224 CA THR A 14 -4.724 8.840 -2.831 1.00 9.63 C ATOM 225 C THR A 14 -5.073 8.020 -4.025 1.00 11.20 C ATOM 226 O THR A 14 -5.030 8.477 -5.166 1.00 11.63 O ATOM 227 CB THR A 14 -5.663 10.009 -2.833 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.354 10.948 -1.813 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.064 9.468 -2.499 1.00 11.66 C ATOM 0 H THR A 14 -3.043 9.645 -3.721 1.00 9.39 H new ATOM 0 HA THR A 14 -4.845 8.286 -1.900 1.00 9.63 H new ATOM 0 HB THR A 14 -5.594 10.497 -3.805 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.608 10.579 -0.941 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.779 10.291 -2.490 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.361 8.737 -3.251 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.046 8.993 -1.518 1.00 11.66 H new ATOM 237 N LEU A 15 -5.225 6.698 -3.828 1.00 8.29 N ATOM 238 CA LEU A 15 -5.272 5.692 -4.843 1.00 9.03 C ATOM 239 C LEU A 15 -6.660 5.206 -5.082 1.00 8.59 C ATOM 240 O LEU A 15 -7.512 5.174 -4.195 1.00 7.79 O ATOM 241 CB LEU A 15 -4.419 4.453 -4.526 1.00 11.08 C ATOM 242 CG LEU A 15 -2.920 4.723 -4.314 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.305 3.363 -3.942 1.00 15.27 C ATOM 244 CD2 LEU A 15 -2.260 5.147 -5.637 1.00 15.88 C ATOM 0 H LEU A 15 -5.322 6.306 -2.892 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.871 6.192 -5.725 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.816 3.979 -3.629 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.531 3.737 -5.341 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.775 5.501 -3.564 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.234 3.481 -3.776 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.774 2.988 -3.032 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.470 2.655 -4.754 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -1.199 5.335 -5.471 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.377 4.352 -6.373 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.736 6.056 -6.006 1.00 15.88 H new ATOM 256 N GLU A 16 -7.001 5.022 -6.370 1.00 11.04 N ATOM 257 CA GLU A 16 -8.363 4.761 -6.719 1.00 11.50 C ATOM 258 C GLU A 16 -8.540 3.341 -7.135 1.00 10.13 C ATOM 259 O GLU A 16 -8.336 2.843 -8.240 1.00 9.83 O ATOM 260 CB GLU A 16 -8.785 5.787 -7.785 1.00 17.22 C ATOM 261 CG GLU A 16 -9.071 7.197 -7.264 1.00 23.33 C ATOM 262 CD GLU A 16 -9.290 8.233 -8.357 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.418 8.417 -8.887 1.00 28.86 O ATOM 264 OE2 GLU A 16 -8.290 8.923 -8.691 1.00 28.90 O ATOM 0 H GLU A 16 -6.350 5.053 -7.155 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.023 4.883 -5.860 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.998 5.849 -8.537 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.678 5.416 -8.288 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.955 7.165 -6.627 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.238 7.517 -6.637 1.00 23.33 H new ATOM 271 N VAL A 17 -8.778 2.535 -6.085 1.00 8.99 N ATOM 272 CA VAL A 17 -8.894 1.116 -6.213 1.00 8.85 C ATOM 273 C VAL A 17 -10.295 0.608 -6.197 1.00 8.04 C ATOM 274 O VAL A 17 -11.209 1.406 -5.993 1.00 8.99 O ATOM 275 CB VAL A 17 -8.079 0.415 -5.167 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.612 0.876 -5.185 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.545 0.761 -3.742 1.00 10.54 C ATOM 0 H VAL A 17 -8.892 2.875 -5.130 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.502 0.887 -7.204 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.194 -0.644 -5.399 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.054 0.345 -4.413 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.175 0.662 -6.160 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.565 1.948 -4.994 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.926 0.231 -3.018 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.453 1.835 -3.580 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.586 0.463 -3.617 1.00 10.54 H new ATOM 287 N GLU A 18 -10.445 -0.702 -6.462 1.00 7.29 N ATOM 288 CA GLU A 18 -11.697 -1.377 -6.308 1.00 7.08 C ATOM 289 C GLU A 18 -11.472 -2.610 -5.503 1.00 6.45 C ATOM 290 O GLU A 18 -10.367 -3.146 -5.447 1.00 5.28 O ATOM 291 CB GLU A 18 -12.307 -1.774 -7.663 1.00 10.28 C ATOM 292 CG GLU A 18 -11.349 -2.577 -8.546 1.00 12.65 C ATOM 293 CD GLU A 18 -11.859 -3.062 -9.895 1.00 14.15 C ATOM 294 OE1 GLU A 18 -12.652 -4.033 -10.018 1.00 18.17 O ATOM 295 OE2 GLU A 18 -11.329 -2.445 -10.857 1.00 14.33 O ATOM 0 H GLU A 18 -9.687 -1.302 -6.788 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.392 -0.699 -5.813 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -13.209 -2.361 -7.490 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.611 -0.872 -8.195 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.465 -1.964 -8.724 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.023 -3.449 -7.979 1.00 12.65 H new ATOM 302 N PRO A 19 -12.423 -3.007 -4.710 1.00 7.24 N ATOM 303 CA PRO A 19 -12.099 -3.718 -3.508 1.00 7.07 C ATOM 304 C PRO A 19 -11.801 -5.170 -3.657 1.00 6.65 C ATOM 305 O PRO A 19 -11.262 -5.711 -2.692 1.00 6.37 O ATOM 306 CB PRO A 19 -13.331 -3.540 -2.623 1.00 7.61 C ATOM 307 CG PRO A 19 -14.467 -3.341 -3.639 1.00 8.16 C ATOM 308 CD PRO A 19 -13.839 -2.737 -4.906 1.00 7.49 C ATOM 0 HA PRO A 19 -11.169 -3.314 -3.107 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.503 -4.412 -1.992 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.229 -2.681 -1.959 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.953 -4.290 -3.865 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.233 -2.679 -3.236 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.221 -3.207 -5.813 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -14.041 -1.669 -4.991 1.00 7.49 H new ATOM 316 N SER A 20 -11.922 -5.799 -4.839 1.00 6.80 N ATOM 317 CA SER A 20 -11.475 -7.151 -4.971 1.00 6.28 C ATOM 318 C SER A 20 -10.052 -7.207 -5.412 1.00 8.45 C ATOM 319 O SER A 20 -9.591 -8.284 -5.787 1.00 7.26 O ATOM 320 CB SER A 20 -12.258 -7.853 -6.094 1.00 8.57 C ATOM 321 OG SER A 20 -13.561 -8.293 -5.744 1.00 11.13 O ATOM 0 H SER A 20 -12.318 -5.386 -5.683 1.00 6.80 H new ATOM 0 HA SER A 20 -11.614 -7.622 -3.998 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.338 -7.170 -6.940 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.681 -8.713 -6.433 1.00 8.57 H new ATOM 0 HG SER A 20 -13.980 -8.724 -6.518 1.00 11.13 H new ATOM 327 N ASP A 21 -9.374 -6.048 -5.493 1.00 7.50 N ATOM 328 CA ASP A 21 -8.033 -6.053 -5.989 1.00 7.70 C ATOM 329 C ASP A 21 -6.918 -6.258 -5.022 1.00 7.08 C ATOM 330 O ASP A 21 -7.088 -6.092 -3.815 1.00 8.11 O ATOM 331 CB ASP A 21 -7.839 -4.749 -6.781 1.00 11.00 C ATOM 332 CG ASP A 21 -7.027 -4.995 -8.044 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.494 -6.127 -8.193 1.00 14.36 O ATOM 334 OD2 ASP A 21 -6.886 -4.003 -8.808 1.00 18.03 O ATOM 0 H ASP A 21 -9.739 -5.134 -5.224 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.953 -6.955 -6.596 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.811 -4.331 -7.044 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -7.334 -4.012 -6.157 1.00 11.00 H new ATOM 339 N THR A 22 -5.743 -6.767 -5.431 1.00 5.37 N ATOM 340 CA THR A 22 -4.738 -7.296 -4.562 1.00 6.01 C ATOM 341 C THR A 22 -3.754 -6.252 -4.159 1.00 8.01 C ATOM 342 O THR A 22 -3.648 -5.180 -4.754 1.00 8.11 O ATOM 343 CB THR A 22 -3.933 -8.385 -5.206 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.151 -8.001 -6.328 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.838 -9.589 -5.519 1.00 9.65 C ATOM 0 H THR A 22 -5.481 -6.812 -6.416 1.00 5.37 H new ATOM 0 HA THR A 22 -5.291 -7.681 -3.705 1.00 6.01 H new ATOM 0 HB THR A 22 -3.181 -8.665 -4.468 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.666 -8.780 -6.671 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.247 -10.376 -5.987 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.276 -9.965 -4.594 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.633 -9.280 -6.198 1.00 9.65 H new ATOM 353 N ILE A 23 -2.994 -6.543 -3.088 1.00 8.32 N ATOM 354 CA ILE A 23 -2.019 -5.667 -2.517 1.00 9.92 C ATOM 355 C ILE A 23 -0.937 -5.454 -3.519 1.00 10.01 C ATOM 356 O ILE A 23 -0.462 -4.322 -3.606 1.00 8.71 O ATOM 357 CB ILE A 23 -1.491 -6.035 -1.162 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.626 -6.197 -0.138 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.311 -5.198 -0.640 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.271 -4.871 0.261 1.00 12.30 C ATOM 0 H ILE A 23 -3.063 -7.434 -2.596 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.536 -4.733 -2.297 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.030 -7.012 -1.308 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.390 -6.855 -0.553 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.235 -6.686 0.754 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.018 -5.558 0.346 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.532 -5.290 -1.325 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.609 -4.152 -0.571 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.064 -5.056 0.986 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.518 -4.219 0.705 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.691 -4.391 -0.622 1.00 12.30 H new ATOM 372 N GLU A 24 -0.592 -6.468 -4.332 1.00 9.54 N ATOM 373 CA GLU A 24 0.270 -6.336 -5.465 1.00 11.81 C ATOM 374 C GLU A 24 -0.109 -5.239 -6.399 1.00 11.14 C ATOM 375 O GLU A 24 0.752 -4.435 -6.755 1.00 10.62 O ATOM 376 CB GLU A 24 0.467 -7.687 -6.174 1.00 19.24 C ATOM 377 CG GLU A 24 1.668 -7.744 -7.121 1.00 27.76 C ATOM 378 CD GLU A 24 2.980 -8.064 -6.420 1.00 32.92 C ATOM 379 OE1 GLU A 24 3.787 -7.180 -6.029 1.00 34.80 O ATOM 380 OE2 GLU A 24 3.349 -9.269 -6.401 1.00 36.51 O ATOM 0 H GLU A 24 -0.928 -7.421 -4.194 1.00 9.54 H new ATOM 0 HA GLU A 24 1.238 -6.025 -5.073 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.580 -8.465 -5.419 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.435 -7.920 -6.739 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.481 -8.497 -7.887 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.763 -6.786 -7.633 1.00 27.76 H new ATOM 387 N ASN A 25 -1.402 -5.217 -6.769 1.00 9.43 N ATOM 388 CA ASN A 25 -1.808 -4.128 -7.601 1.00 10.96 C ATOM 389 C ASN A 25 -1.894 -2.763 -7.010 1.00 9.68 C ATOM 390 O ASN A 25 -1.684 -1.750 -7.675 1.00 9.33 O ATOM 391 CB ASN A 25 -3.215 -4.473 -8.119 1.00 16.78 C ATOM 392 CG ASN A 25 -3.139 -5.562 -9.179 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.095 -6.133 -9.491 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.284 -5.819 -9.866 1.00 24.70 N ATOM 0 H ASN A 25 -2.119 -5.897 -6.516 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.013 -4.047 -8.343 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.842 -4.805 -7.292 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.684 -3.582 -8.537 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.277 -6.485 -10.639 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.150 -5.346 -9.608 1.00 24.70 H new ATOM 401 N VAL A 26 -2.096 -2.665 -5.684 1.00 6.52 N ATOM 402 CA VAL A 26 -1.955 -1.464 -4.920 1.00 5.53 C ATOM 403 C VAL A 26 -0.539 -1.008 -4.986 1.00 4.42 C ATOM 404 O VAL A 26 -0.363 0.196 -5.167 1.00 3.40 O ATOM 405 CB VAL A 26 -2.463 -1.657 -3.522 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.233 -0.368 -2.715 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.985 -1.805 -3.682 1.00 8.12 C ATOM 0 H VAL A 26 -2.372 -3.465 -5.115 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.571 -0.671 -5.344 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.978 -2.499 -3.028 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.601 -0.505 -1.698 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.167 -0.141 -2.688 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.767 0.457 -3.187 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.441 -1.951 -2.703 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.392 -0.904 -4.141 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.202 -2.665 -4.315 1.00 8.12 H new ATOM 417 N LYS A 27 0.452 -1.904 -4.827 1.00 2.64 N ATOM 418 CA LYS A 27 1.846 -1.659 -5.031 1.00 4.14 C ATOM 419 C LYS A 27 2.338 -1.064 -6.305 1.00 5.58 C ATOM 420 O LYS A 27 3.130 -0.123 -6.310 1.00 4.11 O ATOM 421 CB LYS A 27 2.733 -2.890 -4.776 1.00 3.97 C ATOM 422 CG LYS A 27 2.702 -3.362 -3.321 1.00 7.45 C ATOM 423 CD LYS A 27 3.167 -4.800 -3.077 1.00 9.02 C ATOM 424 CE LYS A 27 4.626 -5.174 -3.343 1.00 12.90 C ATOM 425 NZ LYS A 27 4.831 -6.633 -3.481 1.00 15.47 N ATOM 0 H LYS A 27 0.265 -2.864 -4.536 1.00 2.64 H new ATOM 0 HA LYS A 27 1.939 -0.874 -4.281 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.408 -3.705 -5.423 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.760 -2.654 -5.053 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.326 -2.693 -2.728 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.683 -3.261 -2.948 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.953 -5.041 -2.036 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.545 -5.453 -3.690 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.963 -4.677 -4.253 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.246 -4.801 -2.528 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.850 -6.843 -3.473 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.370 -7.125 -2.689 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.418 -6.958 -4.378 1.00 15.47 H new ATOM 439 N ALA A 28 1.863 -1.658 -7.415 1.00 6.61 N ATOM 440 CA ALA A 28 1.952 -1.280 -8.791 1.00 7.74 C ATOM 441 C ALA A 28 1.493 0.105 -9.094 1.00 9.17 C ATOM 442 O ALA A 28 2.156 0.884 -9.777 1.00 11.45 O ATOM 443 CB ALA A 28 1.013 -2.163 -9.629 1.00 7.68 C ATOM 0 H ALA A 28 1.342 -2.530 -7.327 1.00 6.61 H new ATOM 0 HA ALA A 28 3.013 -1.378 -9.022 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.082 -1.874 -10.678 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.303 -3.208 -9.521 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.013 -2.034 -9.283 1.00 7.68 H new ATOM 449 N LYS A 29 0.348 0.502 -8.510 1.00 8.96 N ATOM 450 CA LYS A 29 -0.070 1.869 -8.572 1.00 7.90 C ATOM 451 C LYS A 29 0.834 2.853 -7.912 1.00 6.92 C ATOM 452 O LYS A 29 1.157 3.894 -8.480 1.00 6.87 O ATOM 453 CB LYS A 29 -1.457 2.113 -7.954 1.00 10.28 C ATOM 454 CG LYS A 29 -2.584 1.524 -8.805 1.00 14.94 C ATOM 455 CD LYS A 29 -3.957 1.960 -8.288 1.00 19.69 C ATOM 456 CE LYS A 29 -5.252 1.283 -8.739 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.479 1.582 -10.171 1.00 24.98 N ATOM 0 H LYS A 29 -0.283 -0.116 -8.000 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.066 2.035 -9.649 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.490 1.674 -6.957 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.616 3.185 -7.836 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.465 1.842 -9.841 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.518 0.436 -8.797 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.923 1.878 -7.202 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.059 3.019 -8.525 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.187 0.206 -8.585 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -6.091 1.640 -8.142 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.358 1.125 -10.486 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.557 2.611 -10.303 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.681 1.221 -10.732 1.00 24.98 H new ATOM 471 N ILE A 30 1.349 2.564 -6.703 1.00 4.57 N ATOM 472 CA ILE A 30 2.312 3.396 -6.050 1.00 5.58 C ATOM 473 C ILE A 30 3.573 3.547 -6.830 1.00 7.26 C ATOM 474 O ILE A 30 4.029 4.663 -7.074 1.00 9.46 O ATOM 475 CB ILE A 30 2.566 2.818 -4.690 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.296 2.735 -3.826 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.651 3.698 -4.046 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.398 1.862 -2.576 1.00 2.00 C ATOM 0 H ILE A 30 1.091 1.735 -6.168 1.00 4.57 H new ATOM 0 HA ILE A 30 1.913 4.407 -5.965 1.00 5.58 H new ATOM 0 HB ILE A 30 2.898 1.783 -4.774 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.021 3.744 -3.520 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.482 2.357 -4.445 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.879 3.323 -3.048 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.552 3.671 -4.658 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.292 4.725 -3.975 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.447 1.876 -2.044 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.636 0.839 -2.865 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.183 2.248 -1.926 1.00 2.00 H new ATOM 490 N GLN A 31 4.178 2.402 -7.190 1.00 7.06 N ATOM 491 CA GLN A 31 5.306 2.250 -8.057 1.00 8.67 C ATOM 492 C GLN A 31 5.243 3.132 -9.256 1.00 10.90 C ATOM 493 O GLN A 31 6.260 3.710 -9.637 1.00 9.63 O ATOM 494 CB GLN A 31 5.535 0.806 -8.534 1.00 9.12 C ATOM 495 CG GLN A 31 6.808 0.619 -9.363 1.00 10.76 C ATOM 496 CD GLN A 31 6.973 -0.748 -10.011 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.023 -1.525 -9.929 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.195 -1.088 -10.500 1.00 14.76 N ATOM 0 H GLN A 31 3.847 1.502 -6.842 1.00 7.06 H new ATOM 0 HA GLN A 31 6.146 2.547 -7.430 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.580 0.150 -7.665 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.677 0.490 -9.128 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.826 1.377 -10.146 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.669 0.804 -8.721 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.940 -0.392 -10.540 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.367 -2.039 -10.827 1.00 14.76 H new ATOM 507 N ASP A 32 4.094 3.213 -9.950 1.00 10.93 N ATOM 508 CA ASP A 32 3.881 3.979 -11.138 1.00 14.01 C ATOM 509 C ASP A 32 3.740 5.431 -10.836 1.00 14.04 C ATOM 510 O ASP A 32 4.325 6.283 -11.503 1.00 13.39 O ATOM 511 CB ASP A 32 2.773 3.272 -11.937 1.00 18.01 C ATOM 512 CG ASP A 32 2.094 4.050 -13.055 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.845 4.262 -14.045 1.00 25.17 O ATOM 514 OD2 ASP A 32 0.918 4.490 -12.958 1.00 26.29 O ATOM 0 H ASP A 32 3.257 2.708 -9.660 1.00 10.93 H new ATOM 0 HA ASP A 32 4.743 4.006 -11.804 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.199 2.367 -12.370 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.003 2.957 -11.233 1.00 18.01 H new ATOM 519 N LYS A 33 2.930 5.797 -9.827 1.00 14.22 N ATOM 520 CA LYS A 33 2.589 7.154 -9.531 1.00 14.00 C ATOM 521 C LYS A 33 3.731 7.965 -9.021 1.00 12.37 C ATOM 522 O LYS A 33 4.224 8.894 -9.658 1.00 12.17 O ATOM 523 CB LYS A 33 1.406 7.199 -8.549 1.00 18.62 C ATOM 524 CG LYS A 33 0.929 8.543 -7.994 1.00 24.00 C ATOM 525 CD LYS A 33 0.528 9.548 -9.075 1.00 27.61 C ATOM 526 CE LYS A 33 -0.266 10.735 -8.524 1.00 27.64 C ATOM 527 NZ LYS A 33 0.595 11.628 -7.717 1.00 30.06 N ATOM 0 H LYS A 33 2.497 5.124 -9.194 1.00 14.22 H new ATOM 0 HA LYS A 33 2.301 7.613 -10.477 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.555 6.731 -9.044 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.666 6.570 -7.698 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.077 8.372 -7.335 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.722 8.976 -7.384 1.00 24.00 H new ATOM 0 HD2 LYS A 33 1.426 9.917 -9.571 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.068 9.040 -9.833 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.704 11.297 -9.349 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.091 10.371 -7.912 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.001 12.223 -7.104 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.234 11.056 -7.129 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 1.156 12.234 -8.349 1.00 30.06 H new ATOM 541 N GLU A 34 4.265 7.553 -7.857 1.00 10.11 N ATOM 542 CA GLU A 34 5.275 8.287 -7.160 1.00 10.07 C ATOM 543 C GLU A 34 6.610 7.784 -7.591 1.00 9.32 C ATOM 544 O GLU A 34 7.422 8.594 -8.036 1.00 11.61 O ATOM 545 CB GLU A 34 5.107 8.308 -5.632 1.00 14.77 C ATOM 546 CG GLU A 34 3.804 8.888 -5.077 1.00 18.75 C ATOM 547 CD GLU A 34 3.730 10.391 -5.298 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.632 11.069 -4.736 1.00 25.19 O ATOM 549 OE2 GLU A 34 2.802 10.960 -5.933 1.00 21.95 O ATOM 0 H GLU A 34 3.988 6.690 -7.390 1.00 10.11 H new ATOM 0 HA GLU A 34 5.174 9.338 -7.433 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.203 7.285 -5.268 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.936 8.876 -5.209 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.954 8.405 -5.559 1.00 18.75 H new ATOM 0 HG3 GLU A 34 3.732 8.671 -4.011 1.00 18.75 H new ATOM 556 N GLY A 35 6.797 6.452 -7.571 1.00 7.22 N ATOM 557 CA GLY A 35 7.995 5.794 -7.992 1.00 6.29 C ATOM 558 C GLY A 35 8.654 5.040 -6.889 1.00 6.93 C ATOM 559 O GLY A 35 9.876 4.945 -6.790 1.00 7.41 O ATOM 0 H GLY A 35 6.079 5.804 -7.246 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.761 5.108 -8.806 1.00 6.29 H new ATOM 0 HA3 GLY A 35 8.691 6.533 -8.388 1.00 6.29 H new ATOM 563 N ILE A 36 7.900 4.554 -5.887 1.00 5.86 N ATOM 564 CA ILE A 36 8.445 3.968 -4.701 1.00 6.07 C ATOM 565 C ILE A 36 8.639 2.535 -5.061 1.00 6.36 C ATOM 566 O ILE A 36 7.654 1.875 -5.389 1.00 6.18 O ATOM 567 CB ILE A 36 7.519 4.043 -3.523 1.00 7.47 C ATOM 568 CG1 ILE A 36 6.831 5.409 -3.359 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.234 3.553 -2.253 1.00 7.36 C ATOM 570 CD1 ILE A 36 5.984 5.647 -2.109 1.00 9.49 C ATOM 0 H ILE A 36 6.880 4.569 -5.902 1.00 5.86 H new ATOM 0 HA ILE A 36 9.353 4.493 -4.403 1.00 6.07 H new ATOM 0 HB ILE A 36 6.689 3.364 -3.716 1.00 7.47 H new ATOM 0 HG12 ILE A 36 7.604 6.177 -3.388 1.00 8.52 H new ATOM 0 HG13 ILE A 36 6.193 5.567 -4.228 1.00 8.52 H new ATOM 0 HG21 ILE A 36 7.551 3.612 -1.405 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.553 2.520 -2.391 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.106 4.179 -2.062 1.00 7.36 H new ATOM 0 HD11 ILE A 36 5.567 6.653 -2.139 1.00 9.49 H new ATOM 0 HD12 ILE A 36 5.174 4.919 -2.075 1.00 9.49 H new ATOM 0 HD13 ILE A 36 6.607 5.539 -1.221 1.00 9.49 H new ATOM 582 N PRO A 37 9.792 1.935 -5.048 1.00 8.65 N ATOM 583 CA PRO A 37 9.957 0.577 -5.479 1.00 9.18 C ATOM 584 C PRO A 37 9.317 -0.556 -4.754 1.00 9.85 C ATOM 585 O PRO A 37 9.380 -0.560 -3.526 1.00 8.51 O ATOM 586 CB PRO A 37 11.460 0.304 -5.501 1.00 11.42 C ATOM 587 CG PRO A 37 12.056 1.703 -5.723 1.00 9.27 C ATOM 588 CD PRO A 37 11.096 2.557 -4.878 1.00 8.33 C ATOM 0 HA PRO A 37 9.419 0.568 -6.427 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.805 -0.139 -4.567 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.735 -0.384 -6.300 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.087 1.774 -5.377 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.052 1.993 -6.774 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.395 2.567 -3.830 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.087 3.593 -5.217 1.00 8.33 H new ATOM 596 N PRO A 38 8.664 -1.535 -5.307 1.00 8.71 N ATOM 597 CA PRO A 38 7.698 -2.414 -4.717 1.00 9.08 C ATOM 598 C PRO A 38 8.295 -3.506 -3.897 1.00 9.28 C ATOM 599 O PRO A 38 7.501 -4.128 -3.194 1.00 6.50 O ATOM 600 CB PRO A 38 6.864 -2.867 -5.913 1.00 10.31 C ATOM 601 CG PRO A 38 7.942 -3.140 -6.974 1.00 10.81 C ATOM 602 CD PRO A 38 8.939 -2.015 -6.653 1.00 12.00 C ATOM 0 HA PRO A 38 7.080 -1.927 -3.963 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.279 -3.759 -5.688 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.161 -2.098 -6.234 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.386 -4.130 -6.869 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.552 -3.071 -7.989 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.963 -2.382 -6.724 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.841 -1.203 -7.374 1.00 12.00 H new ATOM 610 N ASP A 39 9.618 -3.749 -3.924 1.00 11.20 N ATOM 611 CA ASP A 39 10.247 -4.623 -2.983 1.00 14.96 C ATOM 612 C ASP A 39 10.436 -4.002 -1.641 1.00 13.99 C ATOM 613 O ASP A 39 10.237 -4.672 -0.629 1.00 13.75 O ATOM 614 CB ASP A 39 11.566 -5.201 -3.523 1.00 24.16 C ATOM 615 CG ASP A 39 12.572 -4.098 -3.818 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.195 -3.264 -4.685 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.717 -4.109 -3.292 1.00 35.55 O ATOM 0 H ASP A 39 10.257 -3.336 -4.604 1.00 11.20 H new ATOM 0 HA ASP A 39 9.554 -5.453 -2.844 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.987 -5.895 -2.795 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.371 -5.771 -4.431 1.00 24.16 H new ATOM 622 N GLN A 40 10.734 -2.691 -1.647 1.00 11.60 N ATOM 623 CA GLN A 40 11.000 -1.774 -0.582 1.00 10.76 C ATOM 624 C GLN A 40 9.768 -1.382 0.158 1.00 8.01 C ATOM 625 O GLN A 40 9.719 -1.086 1.351 1.00 8.96 O ATOM 626 CB GLN A 40 11.729 -0.512 -1.074 1.00 11.14 C ATOM 627 CG GLN A 40 12.374 0.374 -0.007 1.00 14.85 C ATOM 628 CD GLN A 40 13.294 1.448 -0.571 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.937 2.757 -0.660 1.00 20.52 O flip ATOM 630 NE2 GLN A 40 14.425 1.093 -0.899 1.00 18.16 N flip ATOM 0 H GLN A 40 10.796 -2.205 -2.542 1.00 11.60 H new ATOM 0 HA GLN A 40 11.653 -2.310 0.106 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.506 -0.820 -1.774 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.017 0.095 -1.634 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.588 0.853 0.577 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.943 -0.255 0.678 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.691 0.111 -0.831 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.097 1.781 -1.239 1.00 18.16 H new ATOM 639 N GLN A 41 8.629 -1.432 -0.556 1.00 6.52 N ATOM 640 CA GLN A 41 7.335 -1.234 0.019 1.00 3.87 C ATOM 641 C GLN A 41 6.926 -2.431 0.806 1.00 4.79 C ATOM 642 O GLN A 41 6.935 -3.559 0.315 1.00 6.34 O ATOM 643 CB GLN A 41 6.227 -1.189 -1.047 1.00 4.20 C ATOM 644 CG GLN A 41 6.260 0.075 -1.908 1.00 3.20 C ATOM 645 CD GLN A 41 5.102 -0.013 -2.891 1.00 4.89 C ATOM 646 OE1 GLN A 41 3.987 -0.356 -2.498 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.366 0.319 -4.183 1.00 7.13 N ATOM 0 H GLN A 41 8.607 -1.615 -1.559 1.00 6.52 H new ATOM 0 HA GLN A 41 7.426 -0.311 0.592 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.320 -2.062 -1.693 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.257 -1.259 -0.555 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.168 0.965 -1.286 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.209 0.153 -2.439 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.309 0.597 -4.456 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.621 0.290 -4.879 1.00 7.13 H new ATOM 656 N ARG A 42 6.699 -2.225 2.115 1.00 5.73 N ATOM 657 CA ARG A 42 5.939 -3.035 3.016 1.00 6.97 C ATOM 658 C ARG A 42 4.780 -2.185 3.409 1.00 7.15 C ATOM 659 O ARG A 42 4.950 -1.197 4.121 1.00 7.33 O ATOM 660 CB ARG A 42 6.860 -3.164 4.241 1.00 13.23 C ATOM 661 CG ARG A 42 6.256 -3.895 5.441 1.00 21.27 C ATOM 662 CD ARG A 42 7.117 -3.957 6.705 1.00 26.14 C ATOM 663 NE ARG A 42 8.098 -4.986 6.259 1.00 32.26 N ATOM 664 CZ ARG A 42 9.158 -5.460 6.978 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.501 -4.765 8.101 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.922 -6.504 6.544 1.00 36.39 N ATOM 0 H ARG A 42 7.088 -1.409 2.587 1.00 5.73 H new ATOM 0 HA ARG A 42 5.616 -3.999 2.622 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.768 -3.686 3.939 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.157 -2.164 4.558 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.312 -3.413 5.694 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.022 -4.915 5.137 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.586 -3.002 6.944 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.553 -4.265 7.586 1.00 26.14 H new ATOM 0 HE ARG A 42 7.965 -5.374 5.325 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.973 -3.934 8.368 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.285 -5.077 8.674 1.00 35.30 H new ATOM 0 HH21 ARG A 42 9.709 -6.957 5.655 1.00 36.39 H new ATOM 0 HH22 ARG A 42 10.706 -6.831 7.108 1.00 36.39 H new ATOM 680 N LEU A 43 3.535 -2.451 2.973 1.00 4.65 N ATOM 681 CA LEU A 43 2.325 -1.882 3.480 1.00 3.51 C ATOM 682 C LEU A 43 1.712 -2.410 4.731 1.00 5.56 C ATOM 683 O LEU A 43 1.719 -3.618 4.959 1.00 4.19 O ATOM 684 CB LEU A 43 1.266 -1.812 2.367 1.00 3.74 C ATOM 685 CG LEU A 43 1.526 -0.885 1.167 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.691 -1.384 -0.023 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.356 0.603 1.520 1.00 9.55 C ATOM 0 H LEU A 43 3.364 -3.110 2.213 1.00 4.65 H new ATOM 0 HA LEU A 43 2.676 -0.904 3.810 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.122 -2.821 1.982 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.324 -1.508 2.824 1.00 3.74 H new ATOM 0 HG LEU A 43 2.573 -0.936 0.868 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.863 -0.738 -0.884 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.984 -2.404 -0.271 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.366 -1.364 0.241 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.551 1.211 0.637 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.338 0.781 1.865 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.059 0.872 2.309 1.00 9.55 H new ATOM 699 N ILE A 44 1.381 -1.485 5.650 1.00 4.58 N ATOM 700 CA ILE A 44 0.883 -1.722 6.970 1.00 5.55 C ATOM 701 C ILE A 44 -0.484 -1.155 7.139 1.00 5.46 C ATOM 702 O ILE A 44 -0.757 0.035 6.990 1.00 6.04 O ATOM 703 CB ILE A 44 1.658 -1.035 8.054 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.176 -1.207 7.877 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.197 -1.378 9.481 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.695 -2.640 7.984 1.00 13.90 C ATOM 0 H ILE A 44 1.470 -0.488 5.451 1.00 4.58 H new ATOM 0 HA ILE A 44 0.940 -2.807 7.063 1.00 5.55 H new ATOM 0 HB ILE A 44 1.430 0.024 7.934 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.457 -0.810 6.902 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.682 -0.599 8.627 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.811 -0.838 10.201 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.153 -1.089 9.605 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.299 -2.450 9.649 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.776 -2.647 7.844 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.454 -3.042 8.968 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.226 -3.255 7.216 1.00 13.90 H new ATOM 718 N PHE A 45 -1.439 -1.929 7.684 1.00 6.75 N ATOM 719 CA PHE A 45 -2.720 -1.414 8.057 1.00 4.70 C ATOM 720 C PHE A 45 -2.943 -1.830 9.470 1.00 6.34 C ATOM 721 O PHE A 45 -2.875 -3.000 9.843 1.00 5.45 O ATOM 722 CB PHE A 45 -3.755 -2.026 7.099 1.00 5.51 C ATOM 723 CG PHE A 45 -5.124 -1.484 7.326 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.359 -0.183 6.947 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.116 -2.302 7.814 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.605 0.346 7.190 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.347 -1.704 7.954 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.638 -0.377 7.739 1.00 6.84 C ATOM 0 H PHE A 45 -1.321 -2.925 7.868 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.796 -0.329 7.989 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.455 -1.830 6.070 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.769 -3.108 7.226 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.588 0.406 6.473 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.942 -3.337 8.068 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.781 1.381 6.937 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.165 -2.338 8.263 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.596 0.060 7.981 1.00 6.84 H new ATOM 738 N ALA A 46 -3.188 -0.803 10.304 1.00 6.53 N ATOM 739 CA ALA A 46 -3.093 -0.888 11.728 1.00 7.15 C ATOM 740 C ALA A 46 -1.746 -1.328 12.190 1.00 9.00 C ATOM 741 O ALA A 46 -0.783 -0.563 12.165 1.00 11.15 O ATOM 742 CB ALA A 46 -4.214 -1.740 12.346 1.00 8.99 C ATOM 0 H ALA A 46 -3.463 0.122 9.973 1.00 6.53 H new ATOM 0 HA ALA A 46 -3.232 0.129 12.094 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.093 -1.770 13.429 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.181 -1.301 12.101 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.163 -2.753 11.947 1.00 8.99 H new ATOM 748 N GLY A 47 -1.574 -2.616 12.534 1.00 9.35 N ATOM 749 CA GLY A 47 -0.373 -3.190 13.058 1.00 11.68 C ATOM 750 C GLY A 47 -0.277 -4.519 12.391 1.00 11.14 C ATOM 751 O GLY A 47 0.329 -5.453 12.915 1.00 13.93 O ATOM 0 H GLY A 47 -2.323 -3.302 12.440 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.495 -2.569 12.834 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.421 -3.292 14.142 1.00 11.68 H new ATOM 755 N LYS A 48 -0.909 -4.762 11.229 1.00 10.47 N ATOM 756 CA LYS A 48 -0.995 -5.960 10.454 1.00 8.82 C ATOM 757 C LYS A 48 -0.118 -5.640 9.293 1.00 7.68 C ATOM 758 O LYS A 48 -0.043 -4.544 8.740 1.00 6.47 O ATOM 759 CB LYS A 48 -2.434 -6.196 9.963 1.00 9.74 C ATOM 760 CG LYS A 48 -3.178 -6.850 11.128 1.00 14.14 C ATOM 761 CD LYS A 48 -4.708 -6.813 11.109 1.00 16.32 C ATOM 762 CE LYS A 48 -5.423 -5.478 11.331 1.00 20.04 C ATOM 763 NZ LYS A 48 -6.818 -5.452 10.839 1.00 23.92 N ATOM 0 H LYS A 48 -1.429 -4.011 10.776 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.710 -6.855 11.007 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.907 -5.257 9.677 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.445 -6.839 9.083 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.869 -7.894 11.179 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.843 -6.373 12.049 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -5.034 -7.204 10.145 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -5.063 -7.507 11.871 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -5.420 -5.249 12.397 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.859 -4.689 10.834 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -7.234 -4.517 11.025 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -6.829 -5.639 9.816 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -7.373 -6.182 11.330 1.00 23.92 H new ATOM 777 N GLN A 49 0.738 -6.607 8.918 1.00 8.89 N ATOM 778 CA GLN A 49 1.618 -6.508 7.795 1.00 7.18 C ATOM 779 C GLN A 49 1.014 -7.203 6.623 1.00 8.23 C ATOM 780 O GLN A 49 0.788 -8.412 6.621 1.00 9.70 O ATOM 781 CB GLN A 49 3.015 -6.987 8.221 1.00 11.67 C ATOM 782 CG GLN A 49 4.108 -7.103 7.156 1.00 15.82 C ATOM 783 CD GLN A 49 5.438 -7.688 7.608 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.287 -6.994 8.165 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.615 -9.005 7.321 1.00 20.67 N ATOM 0 H GLN A 49 0.820 -7.493 9.417 1.00 8.89 H new ATOM 0 HA GLN A 49 1.754 -5.480 7.460 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.376 -6.308 8.993 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.901 -7.966 8.686 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.725 -7.716 6.340 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.294 -6.109 6.748 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.874 -9.530 6.857 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.489 -9.468 7.570 1.00 20.67 H new ATOM 794 N LEU A 50 0.734 -6.502 5.510 1.00 6.51 N ATOM 795 CA LEU A 50 -0.181 -6.943 4.503 1.00 7.41 C ATOM 796 C LEU A 50 0.551 -7.769 3.502 1.00 8.27 C ATOM 797 O LEU A 50 1.664 -7.401 3.130 1.00 8.34 O ATOM 798 CB LEU A 50 -0.879 -5.736 3.855 1.00 7.13 C ATOM 799 CG LEU A 50 -1.681 -4.852 4.825 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.193 -3.684 3.966 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.712 -5.740 5.542 1.00 8.14 C ATOM 0 H LEU A 50 1.159 -5.598 5.304 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.959 -7.562 4.950 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.126 -5.120 3.364 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.551 -6.098 3.077 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.130 -4.403 5.652 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.777 -3.005 4.587 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.346 -3.147 3.539 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.819 -4.071 3.162 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.294 -5.134 6.236 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.379 -6.190 4.806 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.195 -6.526 6.092 1.00 8.14 H new ATOM 813 N GLU A 51 -0.007 -8.915 3.075 1.00 9.43 N ATOM 814 CA GLU A 51 0.508 -9.845 2.118 1.00 11.90 C ATOM 815 C GLU A 51 0.271 -9.392 0.719 1.00 11.49 C ATOM 816 O GLU A 51 -0.706 -8.672 0.515 1.00 9.88 O ATOM 817 CB GLU A 51 -0.019 -11.278 2.300 1.00 16.56 C ATOM 818 CG GLU A 51 0.561 -11.896 3.574 1.00 26.06 C ATOM 819 CD GLU A 51 0.181 -13.334 3.896 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.014 -13.484 4.267 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.999 -14.288 3.807 1.00 32.13 O ATOM 0 H GLU A 51 -0.910 -9.219 3.438 1.00 9.43 H new ATOM 0 HA GLU A 51 1.581 -9.873 2.307 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.108 -11.269 2.354 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.252 -11.885 1.436 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.648 -11.842 3.509 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.261 -11.273 4.416 1.00 26.06 H new ATOM 828 N ASP A 52 1.053 -9.920 -0.239 1.00 12.71 N ATOM 829 CA ASP A 52 0.974 -9.412 -1.574 1.00 16.56 C ATOM 830 C ASP A 52 -0.248 -9.888 -2.280 1.00 15.83 C ATOM 831 O ASP A 52 -0.960 -9.044 -2.822 1.00 17.21 O ATOM 832 CB ASP A 52 2.271 -9.806 -2.302 1.00 21.05 C ATOM 833 CG ASP A 52 3.384 -9.216 -1.449 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.374 -7.978 -1.215 1.00 28.37 O ATOM 835 OD2 ASP A 52 4.231 -10.037 -1.006 1.00 25.82 O ATOM 0 H ASP A 52 1.722 -10.677 -0.098 1.00 12.71 H new ATOM 0 HA ASP A 52 0.883 -8.326 -1.558 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.366 -10.889 -2.384 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.294 -9.406 -3.316 1.00 21.05 H new ATOM 840 N GLY A 53 -0.533 -11.201 -2.215 1.00 15.00 N ATOM 841 CA GLY A 53 -1.489 -11.861 -3.048 1.00 11.77 C ATOM 842 C GLY A 53 -2.804 -12.067 -2.377 1.00 11.10 C ATOM 843 O GLY A 53 -3.475 -13.081 -2.561 1.00 11.25 O ATOM 0 H GLY A 53 -0.077 -11.829 -1.553 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.638 -11.275 -3.955 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.089 -12.827 -3.355 1.00 11.77 H new ATOM 847 N ARG A 54 -3.119 -11.141 -1.454 1.00 8.53 N ATOM 848 CA ARG A 54 -4.334 -11.078 -0.701 1.00 9.05 C ATOM 849 C ARG A 54 -5.042 -9.810 -1.036 1.00 8.96 C ATOM 850 O ARG A 54 -4.414 -8.816 -1.396 1.00 11.60 O ATOM 851 CB ARG A 54 -4.102 -11.132 0.818 1.00 7.97 C ATOM 852 CG ARG A 54 -3.695 -12.555 1.205 1.00 9.62 C ATOM 853 CD ARG A 54 -3.544 -12.901 2.688 1.00 12.20 C ATOM 854 NE ARG A 54 -4.880 -12.655 3.299 1.00 18.23 N ATOM 855 CZ ARG A 54 -5.083 -12.608 4.648 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.105 -12.835 5.574 1.00 23.38 N ATOM 857 NH2 ARG A 54 -6.371 -12.509 5.090 1.00 25.50 N ATOM 0 H ARG A 54 -2.479 -10.383 -1.218 1.00 8.53 H new ATOM 0 HA ARG A 54 -4.928 -11.951 -0.969 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.324 -10.425 1.106 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.009 -10.841 1.349 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.433 -13.236 0.781 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -2.744 -12.771 0.717 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.239 -13.939 2.818 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.779 -12.283 3.158 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.680 -12.515 2.681 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.156 -13.055 5.270 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.323 -12.784 6.569 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -7.139 -12.473 4.420 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -6.565 -12.471 6.091 1.00 25.50 H new ATOM 871 N THR A 55 -6.369 -9.772 -0.823 1.00 9.05 N ATOM 872 CA THR A 55 -7.133 -8.673 -1.327 1.00 9.03 C ATOM 873 C THR A 55 -7.428 -7.542 -0.404 1.00 8.15 C ATOM 874 O THR A 55 -7.336 -7.664 0.817 1.00 5.91 O ATOM 875 CB THR A 55 -8.384 -9.114 -2.028 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.281 -9.617 -1.049 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.183 -10.239 -3.058 1.00 11.71 C ATOM 0 H THR A 55 -6.901 -10.480 -0.317 1.00 9.05 H new ATOM 0 HA THR A 55 -6.429 -8.245 -2.041 1.00 9.03 H new ATOM 0 HB THR A 55 -8.751 -8.240 -2.566 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.150 -9.173 -1.143 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.141 -10.491 -3.513 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.491 -9.905 -3.831 1.00 11.71 H new ATOM 0 HG23 THR A 55 -7.775 -11.119 -2.561 1.00 11.71 H new ATOM 885 N LEU A 56 -7.818 -6.359 -0.912 1.00 6.91 N ATOM 886 CA LEU A 56 -8.314 -5.274 -0.124 1.00 8.29 C ATOM 887 C LEU A 56 -9.583 -5.584 0.593 1.00 8.05 C ATOM 888 O LEU A 56 -9.814 -5.164 1.726 1.00 10.17 O ATOM 889 CB LEU A 56 -8.552 -4.045 -1.017 1.00 6.60 C ATOM 890 CG LEU A 56 -7.319 -3.479 -1.741 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.570 -2.505 -2.905 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.405 -2.727 -0.758 1.00 9.85 C ATOM 0 H LEU A 56 -7.787 -6.151 -1.910 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.551 -5.080 0.629 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.299 -4.306 -1.767 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.981 -3.254 -0.402 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.875 -4.381 -2.163 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.616 -2.185 -3.324 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.156 -3.004 -3.677 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.116 -1.635 -2.540 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.540 -2.336 -1.293 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.956 -1.902 -0.307 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.071 -3.410 0.023 1.00 9.85 H new ATOM 904 N SER A 57 -10.505 -6.404 0.057 1.00 8.92 N ATOM 905 CA SER A 57 -11.674 -6.927 0.693 1.00 9.00 C ATOM 906 C SER A 57 -11.396 -7.877 1.807 1.00 9.44 C ATOM 907 O SER A 57 -12.082 -7.772 2.823 1.00 10.91 O ATOM 908 CB SER A 57 -12.742 -7.521 -0.241 1.00 10.32 C ATOM 909 OG SER A 57 -12.064 -8.478 -1.042 1.00 13.59 O ATOM 0 H SER A 57 -10.423 -6.728 -0.907 1.00 8.92 H new ATOM 0 HA SER A 57 -12.102 -6.017 1.114 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.545 -7.987 0.330 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.197 -6.746 -0.858 1.00 10.32 H new ATOM 0 HG SER A 57 -12.699 -8.895 -1.661 1.00 13.59 H new ATOM 915 N ASP A 58 -10.393 -8.764 1.682 1.00 9.11 N ATOM 916 CA ASP A 58 -9.961 -9.750 2.623 1.00 7.91 C ATOM 917 C ASP A 58 -9.450 -9.034 3.826 1.00 9.12 C ATOM 918 O ASP A 58 -10.042 -9.213 4.889 1.00 8.61 O ATOM 919 CB ASP A 58 -8.890 -10.656 1.993 1.00 8.41 C ATOM 920 CG ASP A 58 -8.437 -11.845 2.828 1.00 11.50 C ATOM 921 OD1 ASP A 58 -8.785 -12.126 4.006 1.00 10.05 O ATOM 922 OD2 ASP A 58 -7.786 -12.684 2.149 1.00 11.70 O ATOM 0 H ASP A 58 -9.828 -8.791 0.833 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.786 -10.400 2.915 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.274 -11.031 1.044 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.016 -10.045 1.765 1.00 8.41 H new ATOM 927 N TYR A 59 -8.491 -8.114 3.616 1.00 7.97 N ATOM 928 CA TYR A 59 -8.003 -7.460 4.791 1.00 8.45 C ATOM 929 C TYR A 59 -9.040 -6.508 5.279 1.00 10.98 C ATOM 930 O TYR A 59 -8.819 -5.981 6.368 1.00 12.95 O ATOM 931 CB TYR A 59 -6.659 -6.787 4.464 1.00 7.94 C ATOM 932 CG TYR A 59 -5.545 -7.776 4.423 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.262 -8.568 5.511 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.765 -7.805 3.291 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.133 -9.352 5.482 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.631 -8.582 3.290 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.274 -9.296 4.410 1.00 6.76 C ATOM 938 OH TYR A 59 -2.121 -10.109 4.433 1.00 7.63 O ATOM 0 H TYR A 59 -8.084 -7.840 2.722 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.816 -8.168 5.598 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.731 -6.279 3.502 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.442 -6.025 5.212 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.914 -8.574 6.372 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.038 -7.228 2.420 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.920 -10.016 6.307 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.016 -8.632 2.404 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.304 -10.922 4.949 1.00 7.63 H new ATOM 948 N ASN A 60 -10.091 -6.098 4.547 1.00 12.38 N ATOM 949 CA ASN A 60 -11.165 -5.250 4.961 1.00 13.94 C ATOM 950 C ASN A 60 -10.861 -3.798 4.817 1.00 14.16 C ATOM 951 O ASN A 60 -11.258 -2.880 5.532 1.00 14.26 O ATOM 952 CB ASN A 60 -11.796 -5.531 6.335 1.00 19.23 C ATOM 953 CG ASN A 60 -12.403 -6.912 6.540 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.953 -7.720 7.351 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.581 -7.074 5.881 1.00 24.09 N ATOM 0 H ASN A 60 -10.197 -6.389 3.575 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.936 -5.531 4.243 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.032 -5.379 7.098 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.574 -4.788 6.510 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.149 -7.905 6.048 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.897 -6.365 5.220 1.00 24.09 H new ATOM 962 N ILE A 61 -10.136 -3.443 3.741 1.00 11.08 N ATOM 963 CA ILE A 61 -9.633 -2.117 3.562 1.00 11.78 C ATOM 964 C ILE A 61 -10.557 -1.322 2.706 1.00 13.74 C ATOM 965 O ILE A 61 -10.403 -1.124 1.502 1.00 14.60 O ATOM 966 CB ILE A 61 -8.320 -2.171 2.838 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.376 -3.048 3.678 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.701 -0.769 2.710 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.925 -3.295 3.265 1.00 11.42 C ATOM 0 H ILE A 61 -9.896 -4.085 2.985 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.530 -1.663 4.547 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.470 -2.571 1.835 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.350 -2.615 4.678 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.849 -4.026 3.766 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.750 -0.838 2.181 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.379 -0.121 2.154 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.534 -0.353 3.704 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.443 -3.940 3.999 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.902 -3.777 2.288 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.395 -2.344 3.213 1.00 11.42 H new ATOM 981 N GLN A 62 -11.614 -0.860 3.398 1.00 13.97 N ATOM 982 CA GLN A 62 -12.624 0.049 2.955 1.00 15.52 C ATOM 983 C GLN A 62 -12.208 1.408 2.505 1.00 13.94 C ATOM 984 O GLN A 62 -11.024 1.696 2.667 1.00 12.15 O ATOM 985 CB GLN A 62 -13.754 0.047 3.998 1.00 19.53 C ATOM 986 CG GLN A 62 -13.435 0.808 5.287 1.00 26.38 C ATOM 987 CD GLN A 62 -14.358 0.839 6.497 1.00 30.61 C ATOM 988 OE1 GLN A 62 -13.871 0.611 7.603 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.703 0.950 6.329 1.00 32.71 N ATOM 0 H GLN A 62 -11.774 -1.154 4.362 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.974 -0.334 1.997 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -14.647 0.481 3.547 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.994 -0.985 4.252 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.478 0.424 5.641 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.274 1.847 4.998 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -16.087 1.139 5.403 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.327 0.844 7.129 1.00 32.71 H new ATOM 998 N LYS A 63 -13.117 2.244 1.973 1.00 11.73 N ATOM 999 CA LYS A 63 -12.860 3.602 1.607 1.00 11.97 C ATOM 1000 C LYS A 63 -12.473 4.498 2.733 1.00 10.41 C ATOM 1001 O LYS A 63 -12.900 4.280 3.866 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.103 4.062 0.827 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.172 4.722 1.701 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.448 5.083 0.938 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.528 5.933 1.610 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.068 7.318 1.855 1.00 25.97 N ATOM 0 H LYS A 63 -14.079 1.958 1.789 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.965 3.663 0.987 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.795 4.765 0.053 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.541 3.202 0.320 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.426 4.049 2.520 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.757 5.626 2.148 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.146 5.603 0.029 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.917 4.148 0.630 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.418 5.952 0.981 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.815 5.473 2.556 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.829 7.861 2.311 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.234 7.302 2.476 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.818 7.766 0.950 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.517 5.410 2.482 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.893 6.344 3.367 1.00 10.94 C ATOM 1022 C GLU A 64 -10.026 5.728 4.411 1.00 9.74 C ATOM 1023 O GLU A 64 -9.796 6.188 5.528 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.943 7.363 3.840 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.416 8.741 4.244 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.434 9.666 4.897 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.650 9.525 4.598 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -12.068 10.535 5.733 1.00 31.72 O ATOM 0 H GLU A 64 -11.137 5.500 1.540 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.139 6.911 2.821 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.674 7.497 3.042 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.474 6.937 4.691 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.581 8.604 4.932 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.020 9.234 3.356 1.00 24.16 H new ATOM 1035 N SER A 65 -9.472 4.538 4.117 1.00 6.85 N ATOM 1036 CA SER A 65 -8.529 3.828 4.924 1.00 6.90 C ATOM 1037 C SER A 65 -7.122 4.167 4.568 1.00 4.72 C ATOM 1038 O SER A 65 -6.767 4.380 3.409 1.00 3.91 O ATOM 1039 CB SER A 65 -8.569 2.305 4.709 1.00 7.28 C ATOM 1040 OG SER A 65 -9.834 1.852 5.168 1.00 10.56 O ATOM 0 H SER A 65 -9.699 4.039 3.257 1.00 6.85 H new ATOM 0 HA SER A 65 -8.807 4.114 5.938 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.431 2.061 3.656 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.763 1.817 5.257 1.00 7.28 H new ATOM 0 HG SER A 65 -10.435 1.729 4.403 1.00 10.56 H new ATOM 1046 N THR A 66 -6.287 4.298 5.614 1.00 4.48 N ATOM 1047 CA THR A 66 -4.966 4.789 5.370 1.00 3.80 C ATOM 1048 C THR A 66 -3.930 3.754 5.642 1.00 4.60 C ATOM 1049 O THR A 66 -3.846 3.200 6.737 1.00 5.33 O ATOM 1050 CB THR A 66 -4.628 5.950 6.257 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.292 7.122 5.806 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.150 6.340 6.080 1.00 3.40 C ATOM 0 H THR A 66 -6.510 4.076 6.584 1.00 4.48 H new ATOM 0 HA THR A 66 -4.963 5.082 4.320 1.00 3.80 H new ATOM 0 HB THR A 66 -4.893 5.649 7.271 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.065 7.873 6.393 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.916 7.184 6.729 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.516 5.493 6.343 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.969 6.619 5.042 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.152 3.380 4.610 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.172 2.343 4.699 1.00 3.85 C ATOM 1062 C LEU A 67 -0.897 3.076 4.937 1.00 3.80 C ATOM 1063 O LEU A 67 -0.693 4.135 4.345 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.061 1.576 3.370 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.115 0.471 3.189 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.507 0.833 2.644 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.686 -0.628 2.202 1.00 8.12 C ATOM 0 H LEU A 67 -3.207 3.812 3.687 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.417 1.616 5.474 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.149 2.284 2.546 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.069 1.130 3.303 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.186 0.185 4.238 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.119 -0.067 2.582 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.984 1.551 3.311 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.406 1.272 1.651 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.476 -1.374 2.123 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.504 -0.186 1.222 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.773 -1.103 2.561 1.00 8.12 H new ATOM 1079 N HIS A 68 0.008 2.558 5.786 1.00 2.94 N ATOM 1080 CA HIS A 68 1.232 3.198 6.155 1.00 4.17 C ATOM 1081 C HIS A 68 2.286 2.397 5.470 1.00 5.32 C ATOM 1082 O HIS A 68 2.123 1.184 5.347 1.00 7.70 O ATOM 1083 CB HIS A 68 1.344 3.119 7.687 1.00 5.57 C ATOM 1084 CG HIS A 68 0.692 4.218 8.472 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.258 4.830 9.572 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.618 4.583 8.441 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.282 5.583 10.147 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.866 5.406 9.521 1.00 16.30 N ATOM 0 H HIS A 68 -0.120 1.651 6.236 1.00 2.94 H new ATOM 0 HA HIS A 68 1.309 4.248 5.873 1.00 4.17 H new ATOM 0 HB2 HIS A 68 0.915 2.171 8.010 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.402 3.096 7.949 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.341 4.280 7.698 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.426 6.234 10.996 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.768 5.803 9.786 1.00 16.30 H new ATOM 1096 N LEU A 69 3.244 3.103 4.845 1.00 5.29 N ATOM 1097 CA LEU A 69 4.205 2.445 4.016 1.00 3.97 C ATOM 1098 C LEU A 69 5.481 2.467 4.785 1.00 5.07 C ATOM 1099 O LEU A 69 6.066 3.527 5.002 1.00 4.34 O ATOM 1100 CB LEU A 69 4.247 3.297 2.736 1.00 6.08 C ATOM 1101 CG LEU A 69 4.896 2.580 1.540 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.338 3.180 0.238 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.428 2.682 1.626 1.00 6.87 C ATOM 0 H LEU A 69 3.353 4.115 4.911 1.00 5.29 H new ATOM 0 HA LEU A 69 3.992 1.409 3.750 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.231 3.585 2.468 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.796 4.216 2.939 1.00 6.08 H new ATOM 0 HG LEU A 69 4.652 1.518 1.555 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.791 2.679 -0.617 1.00 9.96 H new ATOM 0 HD12 LEU A 69 3.257 3.042 0.208 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.569 4.244 0.199 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.875 2.170 0.774 1.00 6.87 H new ATOM 0 HD22 LEU A 69 6.724 3.731 1.616 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.772 2.217 2.550 1.00 6.87 H new ATOM 1115 N VAL A 70 5.848 1.265 5.263 1.00 4.29 N ATOM 1116 CA VAL A 70 7.206 1.087 5.677 1.00 6.26 C ATOM 1117 C VAL A 70 8.165 0.914 4.550 1.00 9.22 C ATOM 1118 O VAL A 70 7.858 0.141 3.644 1.00 9.36 O ATOM 1119 CB VAL A 70 7.250 0.038 6.748 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.677 -0.245 7.246 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.496 0.353 8.052 1.00 8.54 C ATOM 0 H VAL A 70 5.240 0.452 5.361 1.00 4.29 H new ATOM 0 HA VAL A 70 7.575 2.012 6.121 1.00 6.26 H new ATOM 0 HB VAL A 70 6.779 -0.792 6.221 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.647 -1.012 8.020 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.290 -0.592 6.415 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.107 0.668 7.657 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.603 -0.481 8.745 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.910 1.255 8.503 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.440 0.509 7.833 1.00 8.54 H new ATOM 1131 N LEU A 71 9.287 1.655 4.516 1.00 12.71 N ATOM 1132 CA LEU A 71 10.302 1.463 3.528 1.00 16.06 C ATOM 1133 C LEU A 71 11.300 0.559 4.166 1.00 18.09 C ATOM 1134 O LEU A 71 11.840 0.751 5.254 1.00 19.26 O ATOM 1135 CB LEU A 71 11.043 2.772 3.209 1.00 17.10 C ATOM 1136 CG LEU A 71 10.099 3.749 2.489 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.698 5.156 2.327 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.722 3.248 1.085 1.00 17.51 C ATOM 0 H LEU A 71 9.492 2.398 5.184 1.00 12.71 H new ATOM 0 HA LEU A 71 9.857 1.081 2.609 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.414 3.223 4.129 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.911 2.565 2.583 1.00 17.10 H new ATOM 0 HG LEU A 71 9.218 3.803 3.128 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.984 5.798 1.812 1.00 19.57 H new ATOM 0 HD12 LEU A 71 10.918 5.573 3.310 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.617 5.095 1.744 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.054 3.966 0.610 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.624 3.138 0.483 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.220 2.284 1.165 1.00 17.51 H new