USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 452 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 65 THR OG1 : rot -130:sc= -2.3 USER MOD Set 1.2: A 68 MET CE :methyl 171:sc= -5.32! (180deg=-2.13) USER MOD Set 2.1: A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot -37:sc= 0.974 USER MOD Single : A 48 SER OG : rot 133:sc= 0.953 USER MOD Single : A 54 THR OG1 : rot 76:sc= 0.902 USER MOD Single : A 55 HIS :FLIP no HD1:sc= -5.56! C(o=-7.5!,f=-5.6!) USER MOD Single : A 58 LYS NZ :NH3+ -161:sc= -0.0358 (180deg=-0.262) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.00329 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 CYS SG : rot 128:sc= -3.27 USER MOD Single : A 76 TYR OH : rot 165:sc= -1.23 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot 164:sc= -2.59 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.324 K(o=-0.32,f=-2.4!) USER MOD Single : A 92 THR OG1 : rot 180:sc= -0.303 USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 HIS : no HD1:sc= -1.61 K(o=-1.6,f=-4.3!) USER MOD Single : A 96 GLN : amide:sc= -0.266 K(o=-0.27,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 44 -9.641 9.648 8.262 1.00 0.00 N ATOM 2 CA LYS A 44 -9.479 8.627 7.195 1.00 0.00 C ATOM 3 C LYS A 44 -8.029 8.556 6.717 1.00 0.00 C ATOM 4 O LYS A 44 -7.113 8.942 7.442 1.00 0.00 O ATOM 5 CB LYS A 44 -10.413 8.985 6.037 1.00 0.00 C ATOM 6 CG LYS A 44 -10.025 10.264 5.313 1.00 0.00 C ATOM 7 CD LYS A 44 -11.046 10.633 4.248 1.00 0.00 C ATOM 8 CE LYS A 44 -12.412 10.906 4.856 1.00 0.00 C ATOM 9 NZ LYS A 44 -13.110 12.030 4.173 1.00 0.00 N ATOM 0 HA LYS A 44 -9.737 7.644 7.590 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.423 8.162 5.322 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -11.429 9.088 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.937 11.078 6.032 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.045 10.139 4.852 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.705 11.515 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -11.125 9.824 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -13.024 10.006 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.298 11.139 5.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -14.038 12.184 4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.539 12.895 4.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.242 11.797 3.168 1.00 0.00 H new ATOM 23 N VAL A 45 -7.827 8.053 5.497 1.00 0.00 N ATOM 24 CA VAL A 45 -6.489 7.922 4.923 1.00 0.00 C ATOM 25 C VAL A 45 -5.494 7.381 5.948 1.00 0.00 C ATOM 26 O VAL A 45 -4.304 7.694 5.903 1.00 0.00 O ATOM 27 CB VAL A 45 -5.977 9.271 4.374 1.00 0.00 C ATOM 28 CG1 VAL A 45 -5.784 10.278 5.498 1.00 0.00 C ATOM 29 CG2 VAL A 45 -4.684 9.076 3.597 1.00 0.00 C ATOM 0 H VAL A 45 -8.577 7.729 4.887 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.568 7.213 4.099 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.730 9.668 3.693 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.423 11.220 5.085 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -6.735 10.445 6.004 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -5.056 9.892 6.211 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.339 10.038 3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.925 8.651 4.254 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.860 8.399 2.761 1.00 0.00 H new ATOM 39 N GLU A 46 -5.995 6.569 6.872 1.00 0.00 N ATOM 40 CA GLU A 46 -5.158 5.982 7.912 1.00 0.00 C ATOM 41 C GLU A 46 -4.314 4.838 7.357 1.00 0.00 C ATOM 42 O GLU A 46 -3.183 4.621 7.793 1.00 0.00 O ATOM 43 CB GLU A 46 -6.024 5.481 9.071 1.00 0.00 C ATOM 44 CG GLU A 46 -5.951 6.359 10.309 1.00 0.00 C ATOM 45 CD GLU A 46 -4.666 6.159 11.089 1.00 0.00 C ATOM 46 OE1 GLU A 46 -3.593 6.531 10.571 1.00 0.00 O ATOM 47 OE2 GLU A 46 -4.734 5.630 12.219 1.00 0.00 O ATOM 0 H GLU A 46 -6.978 6.302 6.922 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.484 6.756 8.279 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.061 5.421 8.739 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.714 4.470 9.334 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -6.034 7.405 10.014 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.802 6.142 10.955 1.00 0.00 H new ATOM 54 N TYR A 47 -4.871 4.108 6.396 1.00 0.00 N ATOM 55 CA TYR A 47 -4.167 2.983 5.787 1.00 0.00 C ATOM 56 C TYR A 47 -3.802 1.942 6.839 1.00 0.00 C ATOM 57 O TYR A 47 -2.675 1.450 6.879 1.00 0.00 O ATOM 58 CB TYR A 47 -2.906 3.470 5.070 1.00 0.00 C ATOM 59 CG TYR A 47 -3.185 4.432 3.938 1.00 0.00 C ATOM 60 CD1 TYR A 47 -4.144 4.144 2.975 1.00 0.00 C ATOM 61 CD2 TYR A 47 -2.488 5.629 3.832 1.00 0.00 C ATOM 62 CE1 TYR A 47 -4.401 5.021 1.938 1.00 0.00 C ATOM 63 CE2 TYR A 47 -2.740 6.512 2.798 1.00 0.00 C ATOM 64 CZ TYR A 47 -3.696 6.203 1.855 1.00 0.00 C ATOM 65 OH TYR A 47 -3.949 7.079 0.824 1.00 0.00 O ATOM 0 H TYR A 47 -5.805 4.274 6.022 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.831 2.519 5.058 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.251 3.955 5.794 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.366 2.608 4.678 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.698 3.219 3.038 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.737 5.874 4.569 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.150 4.782 1.197 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.190 7.439 2.730 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.135 6.575 0.004 1.00 0.00 H new ATOM 75 N SER A 48 -4.768 1.612 7.687 1.00 0.00 N ATOM 76 CA SER A 48 -4.558 0.628 8.741 1.00 0.00 C ATOM 77 C SER A 48 -4.467 -0.773 8.156 1.00 0.00 C ATOM 78 O SER A 48 -3.615 -1.569 8.550 1.00 0.00 O ATOM 79 CB SER A 48 -5.692 0.695 9.766 1.00 0.00 C ATOM 80 OG SER A 48 -6.910 1.084 9.155 1.00 0.00 O ATOM 0 H SER A 48 -5.706 2.012 7.665 1.00 0.00 H new ATOM 0 HA SER A 48 -3.617 0.858 9.240 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.815 -0.278 10.241 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.434 1.404 10.553 1.00 0.00 H new ATOM 0 HG SER A 48 -7.628 0.484 9.445 1.00 0.00 H new ATOM 86 N GLU A 49 -5.354 -1.061 7.208 1.00 0.00 N ATOM 87 CA GLU A 49 -5.396 -2.364 6.545 1.00 0.00 C ATOM 88 C GLU A 49 -6.722 -2.551 5.817 1.00 0.00 C ATOM 89 O GLU A 49 -6.755 -3.022 4.683 1.00 0.00 O ATOM 90 CB GLU A 49 -5.196 -3.501 7.556 1.00 0.00 C ATOM 91 CG GLU A 49 -3.861 -4.213 7.417 1.00 0.00 C ATOM 92 CD GLU A 49 -3.737 -5.405 8.345 1.00 0.00 C ATOM 93 OE1 GLU A 49 -4.602 -6.303 8.278 1.00 0.00 O ATOM 94 OE2 GLU A 49 -2.774 -5.441 9.140 1.00 0.00 O ATOM 0 H GLU A 49 -6.061 -0.403 6.878 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.583 -2.395 5.819 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.279 -3.097 8.565 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.000 -4.228 7.436 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.736 -4.545 6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.055 -3.510 7.625 1.00 0.00 H new ATOM 101 N GLU A 50 -7.813 -2.182 6.480 1.00 0.00 N ATOM 102 CA GLU A 50 -9.145 -2.311 5.895 1.00 0.00 C ATOM 103 C GLU A 50 -9.227 -1.599 4.552 1.00 0.00 C ATOM 104 O GLU A 50 -9.563 -2.210 3.538 1.00 0.00 O ATOM 105 CB GLU A 50 -10.204 -1.756 6.851 1.00 0.00 C ATOM 106 CG GLU A 50 -9.861 -0.385 7.414 1.00 0.00 C ATOM 107 CD GLU A 50 -10.201 -0.257 8.886 1.00 0.00 C ATOM 108 OE1 GLU A 50 -11.387 -0.025 9.202 1.00 0.00 O ATOM 109 OE2 GLU A 50 -9.283 -0.390 9.721 1.00 0.00 O ATOM 0 H GLU A 50 -7.802 -1.791 7.422 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.337 -3.371 5.730 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.158 -1.696 6.327 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.338 -2.455 7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.797 -0.194 7.273 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.399 0.379 6.853 1.00 0.00 H new ATOM 116 N GLU A 51 -8.909 -0.309 4.541 1.00 0.00 N ATOM 117 CA GLU A 51 -8.941 0.458 3.307 1.00 0.00 C ATOM 118 C GLU A 51 -7.975 -0.154 2.308 1.00 0.00 C ATOM 119 O GLU A 51 -8.276 -0.267 1.120 1.00 0.00 O ATOM 120 CB GLU A 51 -8.577 1.920 3.573 1.00 0.00 C ATOM 121 CG GLU A 51 -9.423 2.910 2.788 1.00 0.00 C ATOM 122 CD GLU A 51 -10.696 3.294 3.515 1.00 0.00 C ATOM 123 OE1 GLU A 51 -11.663 2.504 3.479 1.00 0.00 O ATOM 124 OE2 GLU A 51 -10.728 4.386 4.121 1.00 0.00 O ATOM 0 H GLU A 51 -8.629 0.221 5.366 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.950 0.430 2.896 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.687 2.125 4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.527 2.075 3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.837 3.807 2.591 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.678 2.477 1.821 1.00 0.00 H new ATOM 131 N LEU A 52 -6.817 -0.570 2.810 1.00 0.00 N ATOM 132 CA LEU A 52 -5.805 -1.198 1.977 1.00 0.00 C ATOM 133 C LEU A 52 -6.362 -2.462 1.333 1.00 0.00 C ATOM 134 O LEU A 52 -6.293 -2.634 0.116 1.00 0.00 O ATOM 135 CB LEU A 52 -4.564 -1.524 2.803 1.00 0.00 C ATOM 136 CG LEU A 52 -4.021 -0.355 3.622 1.00 0.00 C ATOM 137 CD1 LEU A 52 -3.026 -0.843 4.665 1.00 0.00 C ATOM 138 CD2 LEU A 52 -3.379 0.681 2.710 1.00 0.00 C ATOM 0 H LEU A 52 -6.558 -0.482 3.793 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.522 -0.501 1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.799 -2.346 3.479 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.780 -1.877 2.133 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.855 0.115 4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.652 0.006 5.237 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.519 -1.545 5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.193 -1.341 4.168 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.997 1.507 3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.557 0.222 2.160 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -4.122 1.057 2.006 1.00 0.00 H new ATOM 150 N LYS A 53 -6.934 -3.340 2.158 1.00 0.00 N ATOM 151 CA LYS A 53 -7.522 -4.578 1.662 1.00 0.00 C ATOM 152 C LYS A 53 -8.534 -4.270 0.568 1.00 0.00 C ATOM 153 O LYS A 53 -8.513 -4.873 -0.505 1.00 0.00 O ATOM 154 CB LYS A 53 -8.190 -5.353 2.800 1.00 0.00 C ATOM 155 CG LYS A 53 -7.441 -6.615 3.193 1.00 0.00 C ATOM 156 CD LYS A 53 -7.970 -7.834 2.454 1.00 0.00 C ATOM 157 CE LYS A 53 -7.255 -8.037 1.128 1.00 0.00 C ATOM 158 NZ LYS A 53 -8.137 -8.678 0.113 1.00 0.00 N ATOM 0 H LYS A 53 -7.001 -3.215 3.168 1.00 0.00 H new ATOM 0 HA LYS A 53 -6.728 -5.198 1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -8.274 -4.703 3.671 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -9.204 -5.619 2.502 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -6.380 -6.491 2.978 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.532 -6.773 4.268 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.844 -8.720 3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -9.039 -7.718 2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.908 -7.075 0.752 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -6.371 -8.656 1.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -7.612 -8.799 -0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -8.448 -9.608 0.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -8.968 -8.076 -0.055 1.00 0.00 H new ATOM 172 N THR A 54 -9.408 -3.307 0.847 1.00 0.00 N ATOM 173 CA THR A 54 -10.419 -2.894 -0.118 1.00 0.00 C ATOM 174 C THR A 54 -9.745 -2.439 -1.403 1.00 0.00 C ATOM 175 O THR A 54 -10.176 -2.780 -2.504 1.00 0.00 O ATOM 176 CB THR A 54 -11.279 -1.767 0.455 1.00 0.00 C ATOM 177 OG1 THR A 54 -11.725 -2.089 1.759 1.00 0.00 O ATOM 178 CG2 THR A 54 -12.499 -1.459 -0.386 1.00 0.00 C ATOM 0 H THR A 54 -9.436 -2.800 1.732 1.00 0.00 H new ATOM 0 HA THR A 54 -11.067 -3.743 -0.334 1.00 0.00 H new ATOM 0 HB THR A 54 -10.634 -0.888 0.465 1.00 0.00 H new ATOM 0 HG1 THR A 54 -10.988 -1.973 2.395 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.065 -0.651 0.077 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.185 -1.157 -1.385 1.00 0.00 H new ATOM 0 HG23 THR A 54 -13.126 -2.348 -0.456 1.00 0.00 H new ATOM 186 N HIS A 55 -8.665 -1.680 -1.244 1.00 0.00 N ATOM 187 CA HIS A 55 -7.901 -1.188 -2.380 1.00 0.00 C ATOM 188 C HIS A 55 -7.380 -2.361 -3.199 1.00 0.00 C ATOM 189 O HIS A 55 -7.540 -2.405 -4.418 1.00 0.00 O ATOM 190 CB HIS A 55 -6.734 -0.323 -1.895 1.00 0.00 C ATOM 191 CG HIS A 55 -7.164 0.847 -1.065 1.00 0.00 C ATOM 192 ND1 HIS A 55 -6.535 1.498 -0.058 1.00 0.00 N flip ATOM 193 CD2 HIS A 55 -8.382 1.474 -1.222 1.00 0.00 C flip ATOM 194 CE1 HIS A 55 -7.378 2.495 0.370 1.00 0.00 C flip ATOM 195 NE2 HIS A 55 -8.484 2.460 -0.349 1.00 0.00 N flip ATOM 0 H HIS A 55 -8.300 -1.393 -0.336 1.00 0.00 H new ATOM 0 HA HIS A 55 -8.551 -0.578 -3.008 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -6.051 -0.941 -1.312 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -6.177 0.039 -2.759 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -9.135 1.201 -1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -7.169 3.194 1.166 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -9.282 3.087 -0.248 1.00 0.00 H new ATOM 204 N ILE A 56 -6.766 -3.318 -2.509 1.00 0.00 N ATOM 205 CA ILE A 56 -6.230 -4.507 -3.160 1.00 0.00 C ATOM 206 C ILE A 56 -7.322 -5.250 -3.927 1.00 0.00 C ATOM 207 O ILE A 56 -7.142 -5.617 -5.088 1.00 0.00 O ATOM 208 CB ILE A 56 -5.578 -5.466 -2.142 1.00 0.00 C ATOM 209 CG1 ILE A 56 -4.541 -4.721 -1.301 1.00 0.00 C ATOM 210 CG2 ILE A 56 -4.935 -6.646 -2.858 1.00 0.00 C ATOM 211 CD1 ILE A 56 -4.490 -5.181 0.140 1.00 0.00 C ATOM 0 H ILE A 56 -6.628 -3.292 -1.499 1.00 0.00 H new ATOM 0 HA ILE A 56 -5.466 -4.169 -3.860 1.00 0.00 H new ATOM 0 HB ILE A 56 -6.354 -5.848 -1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -3.557 -4.853 -1.751 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.763 -3.654 -1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -4.480 -7.312 -2.125 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.695 -7.189 -3.419 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -4.169 -6.282 -3.543 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -3.733 -4.610 0.678 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.462 -5.024 0.607 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -4.238 -6.241 0.175 1.00 0.00 H new ATOM 223 N SER A 57 -8.454 -5.470 -3.263 1.00 0.00 N ATOM 224 CA SER A 57 -9.582 -6.172 -3.869 1.00 0.00 C ATOM 225 C SER A 57 -9.995 -5.532 -5.193 1.00 0.00 C ATOM 226 O SER A 57 -9.915 -6.160 -6.248 1.00 0.00 O ATOM 227 CB SER A 57 -10.771 -6.190 -2.908 1.00 0.00 C ATOM 228 OG SER A 57 -10.714 -7.315 -2.047 1.00 0.00 O ATOM 0 H SER A 57 -8.615 -5.171 -2.301 1.00 0.00 H new ATOM 0 HA SER A 57 -9.265 -7.195 -4.073 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.778 -5.275 -2.316 1.00 0.00 H new ATOM 0 HB3 SER A 57 -11.701 -6.209 -3.476 1.00 0.00 H new ATOM 0 HG SER A 57 -11.484 -7.303 -1.441 1.00 0.00 H new ATOM 234 N LYS A 58 -10.447 -4.284 -5.127 1.00 0.00 N ATOM 235 CA LYS A 58 -10.885 -3.563 -6.318 1.00 0.00 C ATOM 236 C LYS A 58 -9.748 -3.416 -7.325 1.00 0.00 C ATOM 237 O LYS A 58 -9.929 -3.659 -8.518 1.00 0.00 O ATOM 238 CB LYS A 58 -11.422 -2.184 -5.934 1.00 0.00 C ATOM 239 CG LYS A 58 -12.440 -2.220 -4.806 1.00 0.00 C ATOM 240 CD LYS A 58 -13.211 -0.913 -4.709 1.00 0.00 C ATOM 241 CE LYS A 58 -14.514 -1.091 -3.945 1.00 0.00 C ATOM 242 NZ LYS A 58 -15.503 -1.897 -4.712 1.00 0.00 N ATOM 0 H LYS A 58 -10.520 -3.750 -4.261 1.00 0.00 H new ATOM 0 HA LYS A 58 -11.682 -4.142 -6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.588 -1.548 -5.639 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.879 -1.724 -6.810 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.136 -3.043 -4.969 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.932 -2.415 -3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.596 -0.162 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.423 -0.539 -5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.312 -1.577 -2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.939 -0.113 -3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -16.456 -1.733 -4.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -15.479 -1.616 -5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.266 -2.906 -4.630 1.00 0.00 H new ATOM 256 N GLY A 59 -8.578 -3.017 -6.839 1.00 0.00 N ATOM 257 CA GLY A 59 -7.432 -2.846 -7.714 1.00 0.00 C ATOM 258 C GLY A 59 -6.942 -1.411 -7.763 1.00 0.00 C ATOM 259 O GLY A 59 -6.253 -1.017 -8.704 1.00 0.00 O ATOM 0 H GLY A 59 -8.402 -2.809 -5.856 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.621 -3.491 -7.375 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.697 -3.170 -8.721 1.00 0.00 H new ATOM 263 N THR A 60 -7.292 -0.628 -6.747 1.00 0.00 N ATOM 264 CA THR A 60 -6.877 0.769 -6.679 1.00 0.00 C ATOM 265 C THR A 60 -5.649 0.933 -5.789 1.00 0.00 C ATOM 266 O THR A 60 -5.054 2.009 -5.734 1.00 0.00 O ATOM 267 CB THR A 60 -8.021 1.637 -6.153 1.00 0.00 C ATOM 268 OG1 THR A 60 -8.577 1.076 -4.977 1.00 0.00 O ATOM 269 CG2 THR A 60 -9.144 1.818 -7.150 1.00 0.00 C ATOM 0 H THR A 60 -7.862 -0.937 -5.960 1.00 0.00 H new ATOM 0 HA THR A 60 -6.617 1.092 -7.687 1.00 0.00 H new ATOM 0 HB THR A 60 -7.574 2.611 -5.953 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.306 1.647 -4.655 1.00 0.00 H new ATOM 0 HG21 THR A 60 -9.922 2.444 -6.712 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.758 2.296 -8.050 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.563 0.845 -7.407 1.00 0.00 H new ATOM 277 N LEU A 61 -5.266 -0.139 -5.096 1.00 0.00 N ATOM 278 CA LEU A 61 -4.102 -0.098 -4.221 1.00 0.00 C ATOM 279 C LEU A 61 -2.856 0.277 -5.013 1.00 0.00 C ATOM 280 O LEU A 61 -1.934 0.884 -4.478 1.00 0.00 O ATOM 281 CB LEU A 61 -3.900 -1.449 -3.529 1.00 0.00 C ATOM 282 CG LEU A 61 -2.734 -1.509 -2.534 1.00 0.00 C ATOM 283 CD1 LEU A 61 -1.406 -1.625 -3.268 1.00 0.00 C ATOM 284 CD2 LEU A 61 -2.738 -0.287 -1.626 1.00 0.00 C ATOM 0 H LEU A 61 -5.743 -1.040 -5.125 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.274 0.661 -3.457 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -4.818 -1.710 -3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -3.743 -2.210 -4.293 1.00 0.00 H new ATOM 0 HG LEU A 61 -2.861 -2.397 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -0.592 -1.666 -2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -1.402 -2.533 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -1.272 -0.759 -3.916 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.903 -0.350 -0.928 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.640 0.615 -2.230 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.674 -0.251 -1.069 1.00 0.00 H new ATOM 296 N GLY A 62 -2.844 -0.081 -6.296 1.00 0.00 N ATOM 297 CA GLY A 62 -1.711 0.234 -7.150 1.00 0.00 C ATOM 298 C GLY A 62 -1.799 1.631 -7.743 1.00 0.00 C ATOM 299 O GLY A 62 -1.034 1.978 -8.643 1.00 0.00 O ATOM 0 H GLY A 62 -3.601 -0.584 -6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.790 0.145 -6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.654 -0.497 -7.957 1.00 0.00 H new ATOM 303 N LYS A 63 -2.741 2.433 -7.247 1.00 0.00 N ATOM 304 CA LYS A 63 -2.928 3.792 -7.743 1.00 0.00 C ATOM 305 C LYS A 63 -2.186 4.814 -6.881 1.00 0.00 C ATOM 306 O LYS A 63 -1.603 5.767 -7.396 1.00 0.00 O ATOM 307 CB LYS A 63 -4.418 4.135 -7.786 1.00 0.00 C ATOM 308 CG LYS A 63 -4.812 4.985 -8.984 1.00 0.00 C ATOM 309 CD LYS A 63 -5.879 4.304 -9.827 1.00 0.00 C ATOM 310 CE LYS A 63 -6.498 5.268 -10.826 1.00 0.00 C ATOM 311 NZ LYS A 63 -5.555 5.610 -11.927 1.00 0.00 N ATOM 0 H LYS A 63 -3.385 2.164 -6.503 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.513 3.837 -8.750 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.995 3.210 -7.801 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.687 4.664 -6.872 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.181 5.951 -8.640 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.932 5.180 -9.597 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.440 3.459 -10.358 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.657 3.903 -9.177 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.401 4.825 -11.246 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.800 6.180 -10.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.016 6.269 -12.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.704 6.056 -11.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.286 4.744 -12.435 1.00 0.00 H new ATOM 325 N PHE A 64 -2.231 4.619 -5.564 1.00 0.00 N ATOM 326 CA PHE A 64 -1.582 5.531 -4.620 1.00 0.00 C ATOM 327 C PHE A 64 -0.174 5.918 -5.061 1.00 0.00 C ATOM 328 O PHE A 64 0.558 5.111 -5.633 1.00 0.00 O ATOM 329 CB PHE A 64 -1.530 4.909 -3.224 1.00 0.00 C ATOM 330 CG PHE A 64 -2.887 4.583 -2.671 1.00 0.00 C ATOM 331 CD1 PHE A 64 -3.706 5.589 -2.185 1.00 0.00 C ATOM 332 CD2 PHE A 64 -3.346 3.276 -2.642 1.00 0.00 C ATOM 333 CE1 PHE A 64 -4.958 5.298 -1.680 1.00 0.00 C ATOM 334 CE2 PHE A 64 -4.598 2.980 -2.139 1.00 0.00 C ATOM 335 CZ PHE A 64 -5.405 3.992 -1.657 1.00 0.00 C ATOM 0 H PHE A 64 -2.712 3.835 -5.124 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.184 6.440 -4.596 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -0.932 3.999 -3.261 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -1.024 5.596 -2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.362 6.612 -2.201 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.719 2.481 -3.016 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -5.587 6.091 -1.303 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -4.946 1.958 -2.123 1.00 0.00 H new ATOM 0 HZ PHE A 64 -6.384 3.762 -1.263 1.00 0.00 H new ATOM 345 N THR A 65 0.194 7.163 -4.773 1.00 0.00 N ATOM 346 CA THR A 65 1.513 7.681 -5.115 1.00 0.00 C ATOM 347 C THR A 65 2.573 7.105 -4.181 1.00 0.00 C ATOM 348 O THR A 65 2.291 6.203 -3.394 1.00 0.00 O ATOM 349 CB THR A 65 1.511 9.209 -5.040 1.00 0.00 C ATOM 350 OG1 THR A 65 0.886 9.652 -3.849 1.00 0.00 O ATOM 351 CG2 THR A 65 0.800 9.864 -6.205 1.00 0.00 C ATOM 0 H THR A 65 -0.409 7.836 -4.300 1.00 0.00 H new ATOM 0 HA THR A 65 1.753 7.378 -6.134 1.00 0.00 H new ATOM 0 HB THR A 65 2.561 9.501 -5.066 1.00 0.00 H new ATOM 0 HG1 THR A 65 0.217 10.335 -4.065 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.835 10.947 -6.090 1.00 0.00 H new ATOM 0 HG22 THR A 65 1.291 9.582 -7.136 1.00 0.00 H new ATOM 0 HG23 THR A 65 -0.239 9.535 -6.229 1.00 0.00 H new ATOM 359 N VAL A 66 3.791 7.626 -4.275 1.00 0.00 N ATOM 360 CA VAL A 66 4.887 7.152 -3.441 1.00 0.00 C ATOM 361 C VAL A 66 4.785 7.694 -2.012 1.00 0.00 C ATOM 362 O VAL A 66 4.937 6.941 -1.050 1.00 0.00 O ATOM 363 CB VAL A 66 6.253 7.538 -4.048 1.00 0.00 C ATOM 364 CG1 VAL A 66 7.391 7.224 -3.085 1.00 0.00 C ATOM 365 CG2 VAL A 66 6.464 6.825 -5.375 1.00 0.00 C ATOM 0 H VAL A 66 4.043 8.375 -4.919 1.00 0.00 H new ATOM 0 HA VAL A 66 4.810 6.065 -3.403 1.00 0.00 H new ATOM 0 HB VAL A 66 6.252 8.613 -4.226 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.341 7.506 -3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.250 7.784 -2.161 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.397 6.156 -2.865 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.431 7.108 -5.790 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.438 5.747 -5.217 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.674 7.109 -6.070 1.00 0.00 H new ATOM 375 N PRO A 67 4.523 9.005 -1.843 1.00 0.00 N ATOM 376 CA PRO A 67 4.404 9.612 -0.512 1.00 0.00 C ATOM 377 C PRO A 67 3.277 8.986 0.301 1.00 0.00 C ATOM 378 O PRO A 67 3.344 8.919 1.529 1.00 0.00 O ATOM 379 CB PRO A 67 4.099 11.086 -0.806 1.00 0.00 C ATOM 380 CG PRO A 67 4.539 11.301 -2.213 1.00 0.00 C ATOM 381 CD PRO A 67 4.320 9.992 -2.915 1.00 0.00 C ATOM 0 HA PRO A 67 5.306 9.468 0.083 1.00 0.00 H new ATOM 0 HB2 PRO A 67 3.037 11.300 -0.688 1.00 0.00 H new ATOM 0 HB3 PRO A 67 4.634 11.743 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 67 3.965 12.098 -2.685 1.00 0.00 H new ATOM 0 HG3 PRO A 67 5.588 11.596 -2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 67 3.319 9.925 -3.341 1.00 0.00 H new ATOM 0 HD3 PRO A 67 5.025 9.850 -3.734 1.00 0.00 H new ATOM 389 N MET A 68 2.245 8.524 -0.395 1.00 0.00 N ATOM 390 CA MET A 68 1.101 7.894 0.252 1.00 0.00 C ATOM 391 C MET A 68 1.411 6.436 0.572 1.00 0.00 C ATOM 392 O MET A 68 1.035 5.920 1.625 1.00 0.00 O ATOM 393 CB MET A 68 -0.134 7.982 -0.650 1.00 0.00 C ATOM 394 CG MET A 68 -1.137 9.036 -0.208 1.00 0.00 C ATOM 395 SD MET A 68 -1.251 10.420 -1.357 1.00 0.00 S ATOM 396 CE MET A 68 0.469 10.899 -1.474 1.00 0.00 C ATOM 0 H MET A 68 2.177 8.574 -1.412 1.00 0.00 H new ATOM 0 HA MET A 68 0.895 8.422 1.183 1.00 0.00 H new ATOM 0 HB2 MET A 68 0.185 8.201 -1.669 1.00 0.00 H new ATOM 0 HB3 MET A 68 -0.627 7.010 -0.673 1.00 0.00 H new ATOM 0 HG2 MET A 68 -2.119 8.575 -0.104 1.00 0.00 H new ATOM 0 HG3 MET A 68 -0.854 9.410 0.776 1.00 0.00 H new ATOM 0 HE1 MET A 68 0.588 11.637 -2.267 1.00 0.00 H new ATOM 0 HE2 MET A 68 0.792 11.330 -0.526 1.00 0.00 H new ATOM 0 HE3 MET A 68 1.076 10.022 -1.700 1.00 0.00 H new ATOM 406 N LEU A 69 2.105 5.785 -0.352 1.00 0.00 N ATOM 407 CA LEU A 69 2.486 4.387 -0.198 1.00 0.00 C ATOM 408 C LEU A 69 3.377 4.191 1.024 1.00 0.00 C ATOM 409 O LEU A 69 3.222 3.221 1.767 1.00 0.00 O ATOM 410 CB LEU A 69 3.195 3.915 -1.462 1.00 0.00 C ATOM 411 CG LEU A 69 2.261 3.519 -2.602 1.00 0.00 C ATOM 412 CD1 LEU A 69 2.965 3.661 -3.944 1.00 0.00 C ATOM 413 CD2 LEU A 69 1.752 2.099 -2.401 1.00 0.00 C ATOM 0 H LEU A 69 2.419 6.208 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 69 1.586 3.792 -0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 69 3.856 4.708 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 69 3.825 3.061 -1.213 1.00 0.00 H new ATOM 0 HG LEU A 69 1.403 4.192 -2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 69 2.283 3.374 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.275 4.697 -4.085 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.842 3.014 -3.965 1.00 0.00 H new ATOM 0 HD21 LEU A 69 1.087 1.831 -3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.596 1.410 -2.378 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.208 2.038 -1.459 1.00 0.00 H new ATOM 425 N LYS A 70 4.305 5.119 1.233 1.00 0.00 N ATOM 426 CA LYS A 70 5.215 5.049 2.373 1.00 0.00 C ATOM 427 C LYS A 70 4.442 4.875 3.679 1.00 0.00 C ATOM 428 O LYS A 70 4.838 4.099 4.549 1.00 0.00 O ATOM 429 CB LYS A 70 6.076 6.311 2.442 1.00 0.00 C ATOM 430 CG LYS A 70 7.000 6.484 1.247 1.00 0.00 C ATOM 431 CD LYS A 70 8.274 5.667 1.401 1.00 0.00 C ATOM 432 CE LYS A 70 9.515 6.541 1.306 1.00 0.00 C ATOM 433 NZ LYS A 70 10.650 5.979 2.088 1.00 0.00 N ATOM 0 H LYS A 70 4.448 5.928 0.629 1.00 0.00 H new ATOM 0 HA LYS A 70 5.861 4.182 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.424 7.182 2.516 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.675 6.283 3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 70 6.481 6.181 0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.254 7.538 1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 70 8.263 5.153 2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 70 8.310 4.899 0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.809 6.642 0.261 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.283 7.542 1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 11.477 6.604 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 10.379 5.906 3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.888 5.034 1.724 1.00 0.00 H new ATOM 447 N GLU A 71 3.341 5.609 3.809 1.00 0.00 N ATOM 448 CA GLU A 71 2.509 5.547 5.007 1.00 0.00 C ATOM 449 C GLU A 71 2.042 4.121 5.288 1.00 0.00 C ATOM 450 O GLU A 71 2.232 3.603 6.388 1.00 0.00 O ATOM 451 CB GLU A 71 1.301 6.476 4.862 1.00 0.00 C ATOM 452 CG GLU A 71 1.411 7.749 5.685 1.00 0.00 C ATOM 453 CD GLU A 71 2.258 8.809 5.009 1.00 0.00 C ATOM 454 OE1 GLU A 71 3.119 8.442 4.181 1.00 0.00 O ATOM 455 OE2 GLU A 71 2.061 10.006 5.307 1.00 0.00 O ATOM 0 H GLU A 71 3.003 6.256 3.097 1.00 0.00 H new ATOM 0 HA GLU A 71 3.115 5.876 5.851 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.181 6.741 3.812 1.00 0.00 H new ATOM 0 HB3 GLU A 71 0.401 5.938 5.159 1.00 0.00 H new ATOM 0 HG2 GLU A 71 0.413 8.148 5.866 1.00 0.00 H new ATOM 0 HG3 GLU A 71 1.841 7.512 6.658 1.00 0.00 H new ATOM 462 N ALA A 72 1.429 3.491 4.290 1.00 0.00 N ATOM 463 CA ALA A 72 0.937 2.126 4.440 1.00 0.00 C ATOM 464 C ALA A 72 2.058 1.187 4.864 1.00 0.00 C ATOM 465 O ALA A 72 1.919 0.438 5.831 1.00 0.00 O ATOM 466 CB ALA A 72 0.302 1.648 3.143 1.00 0.00 C ATOM 0 H ALA A 72 1.262 3.903 3.372 1.00 0.00 H new ATOM 0 HA ALA A 72 0.178 2.120 5.223 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.061 0.628 3.270 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -0.532 2.300 2.884 1.00 0.00 H new ATOM 0 HB3 ALA A 72 1.043 1.673 2.344 1.00 0.00 H new ATOM 472 N CYS A 73 3.173 1.239 4.145 1.00 0.00 N ATOM 473 CA CYS A 73 4.317 0.397 4.464 1.00 0.00 C ATOM 474 C CYS A 73 4.804 0.685 5.880 1.00 0.00 C ATOM 475 O CYS A 73 5.201 -0.224 6.608 1.00 0.00 O ATOM 476 CB CYS A 73 5.446 0.622 3.458 1.00 0.00 C ATOM 477 SG CYS A 73 5.549 -0.650 2.176 1.00 0.00 S ATOM 0 H CYS A 73 3.308 1.852 3.341 1.00 0.00 H new ATOM 0 HA CYS A 73 4.007 -0.646 4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.308 1.593 2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.394 0.662 3.994 1.00 0.00 H new ATOM 0 HG CYS A 73 5.563 -0.086 1.005 1.00 0.00 H new ATOM 483 N ARG A 74 4.755 1.957 6.267 1.00 0.00 N ATOM 484 CA ARG A 74 5.176 2.364 7.601 1.00 0.00 C ATOM 485 C ARG A 74 4.292 1.707 8.654 1.00 0.00 C ATOM 486 O ARG A 74 4.764 1.306 9.718 1.00 0.00 O ATOM 487 CB ARG A 74 5.115 3.886 7.741 1.00 0.00 C ATOM 488 CG ARG A 74 6.421 4.582 7.393 1.00 0.00 C ATOM 489 CD ARG A 74 7.453 4.414 8.497 1.00 0.00 C ATOM 490 NE ARG A 74 8.462 3.415 8.155 1.00 0.00 N ATOM 491 CZ ARG A 74 9.388 2.976 9.005 1.00 0.00 C ATOM 492 NH1 ARG A 74 9.436 3.444 10.246 1.00 0.00 N ATOM 493 NH2 ARG A 74 10.268 2.065 8.613 1.00 0.00 N ATOM 0 H ARG A 74 4.428 2.721 5.676 1.00 0.00 H new ATOM 0 HA ARG A 74 6.206 2.042 7.752 1.00 0.00 H new ATOM 0 HB2 ARG A 74 4.325 4.270 7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 74 4.841 4.138 8.765 1.00 0.00 H new ATOM 0 HG2 ARG A 74 6.814 4.176 6.461 1.00 0.00 H new ATOM 0 HG3 ARG A 74 6.236 5.643 7.225 1.00 0.00 H new ATOM 0 HD2 ARG A 74 7.940 5.371 8.687 1.00 0.00 H new ATOM 0 HD3 ARG A 74 6.952 4.122 9.420 1.00 0.00 H new ATOM 0 HE ARG A 74 8.457 3.031 7.210 1.00 0.00 H new ATOM 0 HH11 ARG A 74 8.761 4.144 10.553 1.00 0.00 H new ATOM 0 HH12 ARG A 74 10.148 3.104 10.892 1.00 0.00 H new ATOM 0 HH21 ARG A 74 10.235 1.701 7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 74 10.978 1.728 9.264 1.00 0.00 H new ATOM 507 N ALA A 75 3.004 1.596 8.342 1.00 0.00 N ATOM 508 CA ALA A 75 2.045 0.982 9.251 1.00 0.00 C ATOM 509 C ALA A 75 2.156 -0.538 9.207 1.00 0.00 C ATOM 510 O ALA A 75 1.858 -1.221 10.186 1.00 0.00 O ATOM 511 CB ALA A 75 0.631 1.423 8.906 1.00 0.00 C ATOM 0 H ALA A 75 2.601 1.924 7.464 1.00 0.00 H new ATOM 0 HA ALA A 75 2.274 1.311 10.265 1.00 0.00 H new ATOM 0 HB1 ALA A 75 -0.074 0.956 9.594 1.00 0.00 H new ATOM 0 HB2 ALA A 75 0.557 2.507 8.991 1.00 0.00 H new ATOM 0 HB3 ALA A 75 0.395 1.122 7.885 1.00 0.00 H new ATOM 517 N TYR A 76 2.590 -1.060 8.063 1.00 0.00 N ATOM 518 CA TYR A 76 2.745 -2.501 7.890 1.00 0.00 C ATOM 519 C TYR A 76 4.071 -2.981 8.474 1.00 0.00 C ATOM 520 O TYR A 76 4.146 -4.058 9.064 1.00 0.00 O ATOM 521 CB TYR A 76 2.669 -2.870 6.407 1.00 0.00 C ATOM 522 CG TYR A 76 1.270 -3.188 5.925 1.00 0.00 C ATOM 523 CD1 TYR A 76 0.160 -2.557 6.474 1.00 0.00 C ATOM 524 CD2 TYR A 76 1.061 -4.122 4.918 1.00 0.00 C ATOM 525 CE1 TYR A 76 -1.117 -2.849 6.033 1.00 0.00 C ATOM 526 CE2 TYR A 76 -0.212 -4.419 4.473 1.00 0.00 C ATOM 527 CZ TYR A 76 -1.297 -3.781 5.033 1.00 0.00 C ATOM 528 OH TYR A 76 -2.566 -4.076 4.591 1.00 0.00 O ATOM 0 H TYR A 76 2.840 -0.507 7.243 1.00 0.00 H new ATOM 0 HA TYR A 76 1.932 -2.993 8.424 1.00 0.00 H new ATOM 0 HB2 TYR A 76 3.067 -2.045 5.817 1.00 0.00 H new ATOM 0 HB3 TYR A 76 3.311 -3.732 6.224 1.00 0.00 H new ATOM 0 HD1 TYR A 76 0.297 -1.827 7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 76 1.909 -4.624 4.476 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -1.969 -2.350 6.469 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -0.356 -5.148 3.689 1.00 0.00 H new ATOM 0 HH TYR A 76 -2.512 -4.558 3.740 1.00 0.00 H new ATOM 538 N GLY A 77 5.114 -2.174 8.310 1.00 0.00 N ATOM 539 CA GLY A 77 6.420 -2.535 8.830 1.00 0.00 C ATOM 540 C GLY A 77 7.349 -3.086 7.764 1.00 0.00 C ATOM 541 O GLY A 77 8.346 -3.735 8.080 1.00 0.00 O ATOM 0 H GLY A 77 5.078 -1.277 7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 77 6.879 -1.658 9.286 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.299 -3.278 9.618 1.00 0.00 H new ATOM 545 N LEU A 78 7.026 -2.828 6.500 1.00 0.00 N ATOM 546 CA LEU A 78 7.846 -3.304 5.391 1.00 0.00 C ATOM 547 C LEU A 78 9.045 -2.385 5.172 1.00 0.00 C ATOM 548 O LEU A 78 9.355 -1.545 6.016 1.00 0.00 O ATOM 549 CB LEU A 78 7.011 -3.390 4.111 1.00 0.00 C ATOM 550 CG LEU A 78 5.637 -4.042 4.277 1.00 0.00 C ATOM 551 CD1 LEU A 78 4.909 -4.100 2.943 1.00 0.00 C ATOM 552 CD2 LEU A 78 5.779 -5.436 4.870 1.00 0.00 C ATOM 0 H LEU A 78 6.204 -2.293 6.219 1.00 0.00 H new ATOM 0 HA LEU A 78 8.213 -4.299 5.642 1.00 0.00 H new ATOM 0 HB2 LEU A 78 6.873 -2.383 3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.574 -3.950 3.365 1.00 0.00 H new ATOM 0 HG LEU A 78 5.047 -3.434 4.963 1.00 0.00 H new ATOM 0 HD11 LEU A 78 3.934 -4.567 3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 78 4.776 -3.089 2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 78 5.495 -4.685 2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.793 -5.886 4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 78 6.387 -6.053 4.208 1.00 0.00 H new ATOM 0 HD23 LEU A 78 6.260 -5.369 5.846 1.00 0.00 H new ATOM 564 N LYS A 79 9.713 -2.547 4.034 1.00 0.00 N ATOM 565 CA LYS A 79 10.874 -1.724 3.712 1.00 0.00 C ATOM 566 C LYS A 79 10.475 -0.549 2.827 1.00 0.00 C ATOM 567 O LYS A 79 10.902 0.583 3.053 1.00 0.00 O ATOM 568 CB LYS A 79 11.963 -2.557 3.026 1.00 0.00 C ATOM 569 CG LYS A 79 11.431 -3.583 2.037 1.00 0.00 C ATOM 570 CD LYS A 79 12.316 -3.680 0.804 1.00 0.00 C ATOM 571 CE LYS A 79 13.729 -4.109 1.164 1.00 0.00 C ATOM 572 NZ LYS A 79 13.831 -5.582 1.353 1.00 0.00 N ATOM 0 H LYS A 79 9.472 -3.237 3.323 1.00 0.00 H new ATOM 0 HA LYS A 79 11.276 -1.334 4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 79 12.645 -1.885 2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 79 12.546 -3.072 3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 79 11.370 -4.558 2.520 1.00 0.00 H new ATOM 0 HG3 LYS A 79 10.418 -3.311 1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 79 11.886 -4.394 0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 79 12.345 -2.714 0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 79 14.415 -3.796 0.377 1.00 0.00 H new ATOM 0 HE3 LYS A 79 14.040 -3.603 2.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 14.810 -5.834 1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 13.195 -5.878 2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 13.559 -6.065 0.473 1.00 0.00 H new ATOM 586 N SER A 80 9.643 -0.826 1.828 1.00 0.00 N ATOM 587 CA SER A 80 9.167 0.203 0.905 1.00 0.00 C ATOM 588 C SER A 80 10.329 0.905 0.204 1.00 0.00 C ATOM 589 O SER A 80 11.346 1.214 0.825 1.00 0.00 O ATOM 590 CB SER A 80 8.308 1.233 1.648 1.00 0.00 C ATOM 591 OG SER A 80 8.346 1.024 3.049 1.00 0.00 O ATOM 0 H SER A 80 9.282 -1.760 1.635 1.00 0.00 H new ATOM 0 HA SER A 80 8.560 -0.291 0.146 1.00 0.00 H new ATOM 0 HB2 SER A 80 8.663 2.238 1.419 1.00 0.00 H new ATOM 0 HB3 SER A 80 7.278 1.171 1.297 1.00 0.00 H new ATOM 0 HG SER A 80 8.014 1.823 3.508 1.00 0.00 H new ATOM 597 N GLY A 81 10.172 1.163 -1.092 1.00 0.00 N ATOM 598 CA GLY A 81 11.222 1.836 -1.836 1.00 0.00 C ATOM 599 C GLY A 81 11.306 1.389 -3.282 1.00 0.00 C ATOM 600 O GLY A 81 10.391 0.748 -3.797 1.00 0.00 O ATOM 0 H GLY A 81 9.344 0.920 -1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 81 11.050 2.912 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 81 12.180 1.652 -1.349 1.00 0.00 H new ATOM 604 N LEU A 82 12.413 1.741 -3.933 1.00 0.00 N ATOM 605 CA LEU A 82 12.642 1.391 -5.330 1.00 0.00 C ATOM 606 C LEU A 82 11.690 2.153 -6.241 1.00 0.00 C ATOM 607 O LEU A 82 12.108 3.011 -7.018 1.00 0.00 O ATOM 608 CB LEU A 82 12.486 -0.117 -5.547 1.00 0.00 C ATOM 609 CG LEU A 82 13.488 -0.988 -4.786 1.00 0.00 C ATOM 610 CD1 LEU A 82 13.234 -0.910 -3.289 1.00 0.00 C ATOM 611 CD2 LEU A 82 13.413 -2.429 -5.267 1.00 0.00 C ATOM 0 H LEU A 82 13.172 2.274 -3.508 1.00 0.00 H new ATOM 0 HA LEU A 82 13.664 1.673 -5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 82 11.478 -0.409 -5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.581 -0.327 -6.612 1.00 0.00 H new ATOM 0 HG LEU A 82 14.492 -0.611 -4.983 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.956 -1.536 -2.764 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.339 0.122 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.225 -1.261 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 82 14.132 -3.035 -4.715 1.00 0.00 H new ATOM 0 HD22 LEU A 82 12.408 -2.817 -5.100 1.00 0.00 H new ATOM 0 HD23 LEU A 82 13.645 -2.470 -6.331 1.00 0.00 H new ATOM 623 N LYS A 83 10.412 1.831 -6.137 1.00 0.00 N ATOM 624 CA LYS A 83 9.391 2.481 -6.949 1.00 0.00 C ATOM 625 C LYS A 83 7.999 2.262 -6.366 1.00 0.00 C ATOM 626 O LYS A 83 7.747 1.264 -5.691 1.00 0.00 O ATOM 627 CB LYS A 83 9.445 1.951 -8.383 1.00 0.00 C ATOM 628 CG LYS A 83 9.464 3.047 -9.436 1.00 0.00 C ATOM 629 CD LYS A 83 9.259 2.481 -10.833 1.00 0.00 C ATOM 630 CE LYS A 83 8.301 3.337 -11.647 1.00 0.00 C ATOM 631 NZ LYS A 83 7.517 2.525 -12.617 1.00 0.00 N ATOM 0 H LYS A 83 10.054 1.122 -5.497 1.00 0.00 H new ATOM 0 HA LYS A 83 9.594 3.552 -6.951 1.00 0.00 H new ATOM 0 HB2 LYS A 83 10.334 1.331 -8.499 1.00 0.00 H new ATOM 0 HB3 LYS A 83 8.583 1.307 -8.556 1.00 0.00 H new ATOM 0 HG2 LYS A 83 8.683 3.775 -9.219 1.00 0.00 H new ATOM 0 HG3 LYS A 83 10.415 3.578 -9.393 1.00 0.00 H new ATOM 0 HD2 LYS A 83 10.219 2.419 -11.346 1.00 0.00 H new ATOM 0 HD3 LYS A 83 8.870 1.465 -10.762 1.00 0.00 H new ATOM 0 HE2 LYS A 83 7.619 3.858 -10.975 1.00 0.00 H new ATOM 0 HE3 LYS A 83 8.864 4.101 -12.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 6.876 3.146 -13.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 8.166 2.048 -13.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 6.960 1.813 -12.103 1.00 0.00 H new ATOM 645 N LYS A 84 7.096 3.202 -6.640 1.00 0.00 N ATOM 646 CA LYS A 84 5.720 3.119 -6.156 1.00 0.00 C ATOM 647 C LYS A 84 5.161 1.712 -6.344 1.00 0.00 C ATOM 648 O LYS A 84 4.701 1.087 -5.390 1.00 0.00 O ATOM 649 CB LYS A 84 4.835 4.135 -6.884 1.00 0.00 C ATOM 650 CG LYS A 84 5.011 4.128 -8.395 1.00 0.00 C ATOM 651 CD LYS A 84 4.713 5.492 -8.998 1.00 0.00 C ATOM 652 CE LYS A 84 4.048 5.368 -10.360 1.00 0.00 C ATOM 653 NZ LYS A 84 2.626 5.810 -10.326 1.00 0.00 N ATOM 0 H LYS A 84 7.294 4.033 -7.197 1.00 0.00 H new ATOM 0 HA LYS A 84 5.723 3.350 -5.091 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.791 3.929 -6.648 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.056 5.133 -6.506 1.00 0.00 H new ATOM 0 HG2 LYS A 84 6.031 3.835 -8.642 1.00 0.00 H new ATOM 0 HG3 LYS A 84 4.350 3.382 -8.836 1.00 0.00 H new ATOM 0 HD2 LYS A 84 4.065 6.054 -8.326 1.00 0.00 H new ATOM 0 HD3 LYS A 84 5.639 6.058 -9.095 1.00 0.00 H new ATOM 0 HE2 LYS A 84 4.597 5.966 -11.088 1.00 0.00 H new ATOM 0 HE3 LYS A 84 4.098 4.332 -10.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 2.209 5.710 -11.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 2.096 5.223 -9.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 2.579 6.806 -10.030 1.00 0.00 H new ATOM 667 N GLN A 85 5.219 1.212 -7.579 1.00 0.00 N ATOM 668 CA GLN A 85 4.732 -0.130 -7.885 1.00 0.00 C ATOM 669 C GLN A 85 5.236 -1.122 -6.851 1.00 0.00 C ATOM 670 O GLN A 85 4.485 -1.964 -6.362 1.00 0.00 O ATOM 671 CB GLN A 85 5.184 -0.556 -9.277 1.00 0.00 C ATOM 672 CG GLN A 85 4.560 -1.859 -9.750 1.00 0.00 C ATOM 673 CD GLN A 85 4.090 -1.792 -11.190 1.00 0.00 C ATOM 674 OE1 GLN A 85 3.876 -0.709 -11.736 1.00 0.00 O ATOM 675 NE2 GLN A 85 3.925 -2.953 -11.813 1.00 0.00 N ATOM 0 H GLN A 85 5.598 1.716 -8.381 1.00 0.00 H new ATOM 0 HA GLN A 85 3.642 -0.115 -7.859 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.937 0.233 -9.987 1.00 0.00 H new ATOM 0 HB3 GLN A 85 6.269 -0.661 -9.281 1.00 0.00 H new ATOM 0 HG2 GLN A 85 5.287 -2.664 -9.646 1.00 0.00 H new ATOM 0 HG3 GLN A 85 3.715 -2.107 -9.107 1.00 0.00 H new ATOM 0 HE21 GLN A 85 4.114 -3.827 -11.322 1.00 0.00 H new ATOM 0 HE22 GLN A 85 3.609 -2.971 -12.783 1.00 0.00 H new ATOM 684 N GLU A 86 6.512 -0.999 -6.507 1.00 0.00 N ATOM 685 CA GLU A 86 7.114 -1.869 -5.508 1.00 0.00 C ATOM 686 C GLU A 86 6.394 -1.691 -4.179 1.00 0.00 C ATOM 687 O GLU A 86 6.088 -2.664 -3.490 1.00 0.00 O ATOM 688 CB GLU A 86 8.605 -1.563 -5.350 1.00 0.00 C ATOM 689 CG GLU A 86 9.341 -2.564 -4.474 1.00 0.00 C ATOM 690 CD GLU A 86 10.069 -3.620 -5.282 1.00 0.00 C ATOM 691 OE1 GLU A 86 10.649 -3.270 -6.331 1.00 0.00 O ATOM 692 OE2 GLU A 86 10.060 -4.797 -4.865 1.00 0.00 O ATOM 0 H GLU A 86 7.147 -0.307 -6.904 1.00 0.00 H new ATOM 0 HA GLU A 86 7.015 -2.904 -5.836 1.00 0.00 H new ATOM 0 HB2 GLU A 86 9.070 -1.544 -6.336 1.00 0.00 H new ATOM 0 HB3 GLU A 86 8.720 -0.566 -4.924 1.00 0.00 H new ATOM 0 HG2 GLU A 86 10.057 -2.034 -3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 86 8.629 -3.049 -3.806 1.00 0.00 H new ATOM 699 N LEU A 87 6.095 -0.438 -3.843 1.00 0.00 N ATOM 700 CA LEU A 87 5.374 -0.134 -2.616 1.00 0.00 C ATOM 701 C LEU A 87 3.997 -0.770 -2.686 1.00 0.00 C ATOM 702 O LEU A 87 3.610 -1.546 -1.812 1.00 0.00 O ATOM 703 CB LEU A 87 5.241 1.382 -2.427 1.00 0.00 C ATOM 704 CG LEU A 87 6.558 2.156 -2.379 1.00 0.00 C ATOM 705 CD1 LEU A 87 6.314 3.639 -2.608 1.00 0.00 C ATOM 706 CD2 LEU A 87 7.252 1.935 -1.049 1.00 0.00 C ATOM 0 H LEU A 87 6.341 0.378 -4.403 1.00 0.00 H new ATOM 0 HA LEU A 87 5.927 -0.534 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 87 4.635 1.780 -3.241 1.00 0.00 H new ATOM 0 HB3 LEU A 87 4.696 1.569 -1.502 1.00 0.00 H new ATOM 0 HG LEU A 87 7.204 1.786 -3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 87 7.263 4.174 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 87 5.853 3.785 -3.585 1.00 0.00 H new ATOM 0 HD13 LEU A 87 5.650 4.022 -1.833 1.00 0.00 H new ATOM 0 HD21 LEU A 87 8.188 2.493 -1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 87 6.608 2.280 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 87 7.460 0.873 -0.919 1.00 0.00 H new ATOM 718 N LEU A 88 3.274 -0.455 -3.756 1.00 0.00 N ATOM 719 CA LEU A 88 1.950 -1.017 -3.974 1.00 0.00 C ATOM 720 C LEU A 88 2.019 -2.537 -3.898 1.00 0.00 C ATOM 721 O LEU A 88 1.273 -3.171 -3.152 1.00 0.00 O ATOM 722 CB LEU A 88 1.389 -0.580 -5.334 1.00 0.00 C ATOM 723 CG LEU A 88 1.586 0.900 -5.687 1.00 0.00 C ATOM 724 CD1 LEU A 88 1.608 1.095 -7.196 1.00 0.00 C ATOM 725 CD2 LEU A 88 0.497 1.752 -5.053 1.00 0.00 C ATOM 0 H LEU A 88 3.585 0.187 -4.485 1.00 0.00 H new ATOM 0 HA LEU A 88 1.282 -0.647 -3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 88 1.855 -1.186 -6.111 1.00 0.00 H new ATOM 0 HB3 LEU A 88 0.322 -0.801 -5.355 1.00 0.00 H new ATOM 0 HG LEU A 88 2.548 1.220 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 88 1.749 2.151 -7.424 1.00 0.00 H new ATOM 0 HD12 LEU A 88 2.427 0.519 -7.625 1.00 0.00 H new ATOM 0 HD13 LEU A 88 0.664 0.755 -7.621 1.00 0.00 H new ATOM 0 HD21 LEU A 88 0.655 2.798 -5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -0.477 1.429 -5.419 1.00 0.00 H new ATOM 0 HD23 LEU A 88 0.532 1.640 -3.969 1.00 0.00 H new ATOM 737 N GLU A 89 2.941 -3.114 -4.670 1.00 0.00 N ATOM 738 CA GLU A 89 3.135 -4.557 -4.686 1.00 0.00 C ATOM 739 C GLU A 89 3.375 -5.080 -3.277 1.00 0.00 C ATOM 740 O GLU A 89 2.735 -6.037 -2.844 1.00 0.00 O ATOM 741 CB GLU A 89 4.308 -4.929 -5.594 1.00 0.00 C ATOM 742 CG GLU A 89 4.217 -6.339 -6.158 1.00 0.00 C ATOM 743 CD GLU A 89 5.449 -7.169 -5.858 1.00 0.00 C ATOM 744 OE1 GLU A 89 6.029 -6.998 -4.765 1.00 0.00 O ATOM 745 OE2 GLU A 89 5.834 -7.992 -6.715 1.00 0.00 O ATOM 0 H GLU A 89 3.564 -2.599 -5.292 1.00 0.00 H new ATOM 0 HA GLU A 89 2.229 -5.019 -5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 89 4.357 -4.219 -6.419 1.00 0.00 H new ATOM 0 HB3 GLU A 89 5.237 -4.830 -5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 89 3.340 -6.836 -5.744 1.00 0.00 H new ATOM 0 HG3 GLU A 89 4.074 -6.286 -7.237 1.00 0.00 H new ATOM 752 N ALA A 90 4.293 -4.438 -2.555 1.00 0.00 N ATOM 753 CA ALA A 90 4.596 -4.840 -1.189 1.00 0.00 C ATOM 754 C ALA A 90 3.314 -4.928 -0.376 1.00 0.00 C ATOM 755 O ALA A 90 3.107 -5.873 0.386 1.00 0.00 O ATOM 756 CB ALA A 90 5.572 -3.865 -0.548 1.00 0.00 C ATOM 0 H ALA A 90 4.835 -3.643 -2.894 1.00 0.00 H new ATOM 0 HA ALA A 90 5.065 -5.824 -1.209 1.00 0.00 H new ATOM 0 HB1 ALA A 90 5.786 -4.183 0.473 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.497 -3.845 -1.124 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.133 -2.868 -0.533 1.00 0.00 H new ATOM 762 N LEU A 91 2.446 -3.942 -0.565 1.00 0.00 N ATOM 763 CA LEU A 91 1.167 -3.909 0.128 1.00 0.00 C ATOM 764 C LEU A 91 0.304 -5.076 -0.308 1.00 0.00 C ATOM 765 O LEU A 91 -0.048 -5.941 0.493 1.00 0.00 O ATOM 766 CB LEU A 91 0.435 -2.603 -0.172 1.00 0.00 C ATOM 767 CG LEU A 91 0.763 -1.441 0.769 1.00 0.00 C ATOM 768 CD1 LEU A 91 1.165 -0.206 -0.024 1.00 0.00 C ATOM 769 CD2 LEU A 91 -0.423 -1.135 1.674 1.00 0.00 C ATOM 0 H LEU A 91 2.606 -3.155 -1.193 1.00 0.00 H new ATOM 0 HA LEU A 91 1.356 -3.979 1.199 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.669 -2.300 -1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -0.638 -2.789 -0.133 1.00 0.00 H new ATOM 0 HG LEU A 91 1.606 -1.734 1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.394 0.609 0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 91 2.045 -0.431 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.344 0.090 -0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -0.171 -0.306 2.336 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -1.285 -0.864 1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -0.663 -2.016 2.270 1.00 0.00 H new ATOM 781 N THR A 92 -0.027 -5.094 -1.593 1.00 0.00 N ATOM 782 CA THR A 92 -0.843 -6.156 -2.153 1.00 0.00 C ATOM 783 C THR A 92 -0.287 -7.516 -1.743 1.00 0.00 C ATOM 784 O THR A 92 -0.979 -8.317 -1.120 1.00 0.00 O ATOM 785 CB THR A 92 -0.887 -6.020 -3.675 1.00 0.00 C ATOM 786 OG1 THR A 92 -1.664 -4.898 -4.052 1.00 0.00 O ATOM 787 CG2 THR A 92 -1.462 -7.229 -4.376 1.00 0.00 C ATOM 0 H THR A 92 0.259 -4.382 -2.265 1.00 0.00 H new ATOM 0 HA THR A 92 -1.859 -6.076 -1.767 1.00 0.00 H new ATOM 0 HB THR A 92 0.153 -5.908 -3.982 1.00 0.00 H new ATOM 0 HG1 THR A 92 -1.680 -4.825 -5.029 1.00 0.00 H new ATOM 0 HG21 THR A 92 -1.461 -7.060 -5.453 1.00 0.00 H new ATOM 0 HG22 THR A 92 -0.856 -8.105 -4.146 1.00 0.00 H new ATOM 0 HG23 THR A 92 -2.484 -7.395 -4.036 1.00 0.00 H new ATOM 795 N LYS A 93 0.976 -7.758 -2.083 1.00 0.00 N ATOM 796 CA LYS A 93 1.639 -9.010 -1.737 1.00 0.00 C ATOM 797 C LYS A 93 1.401 -9.373 -0.272 1.00 0.00 C ATOM 798 O LYS A 93 1.363 -10.550 0.087 1.00 0.00 O ATOM 799 CB LYS A 93 3.141 -8.908 -2.011 1.00 0.00 C ATOM 800 CG LYS A 93 3.778 -10.230 -2.409 1.00 0.00 C ATOM 801 CD LYS A 93 4.591 -10.097 -3.688 1.00 0.00 C ATOM 802 CE LYS A 93 3.758 -10.425 -4.918 1.00 0.00 C ATOM 803 NZ LYS A 93 4.396 -11.478 -5.755 1.00 0.00 N ATOM 0 H LYS A 93 1.561 -7.101 -2.599 1.00 0.00 H new ATOM 0 HA LYS A 93 1.214 -9.798 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 93 3.308 -8.180 -2.805 1.00 0.00 H new ATOM 0 HB3 LYS A 93 3.640 -8.528 -1.119 1.00 0.00 H new ATOM 0 HG2 LYS A 93 4.422 -10.582 -1.603 1.00 0.00 H new ATOM 0 HG3 LYS A 93 3.001 -10.982 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 93 4.978 -9.081 -3.770 1.00 0.00 H new ATOM 0 HD3 LYS A 93 5.453 -10.763 -3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 93 2.768 -10.758 -4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 93 3.619 -9.523 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 3.798 -11.673 -6.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 5.331 -11.150 -6.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 4.506 -12.347 -5.195 1.00 0.00 H new ATOM 817 N HIS A 94 1.250 -8.353 0.572 1.00 0.00 N ATOM 818 CA HIS A 94 1.027 -8.569 1.997 1.00 0.00 C ATOM 819 C HIS A 94 -0.315 -9.248 2.260 1.00 0.00 C ATOM 820 O HIS A 94 -0.380 -10.266 2.948 1.00 0.00 O ATOM 821 CB HIS A 94 1.092 -7.240 2.749 1.00 0.00 C ATOM 822 CG HIS A 94 1.449 -7.388 4.196 1.00 0.00 C ATOM 823 ND1 HIS A 94 2.592 -6.850 4.749 1.00 0.00 N ATOM 824 CD2 HIS A 94 0.806 -8.020 5.207 1.00 0.00 C ATOM 825 CE1 HIS A 94 2.638 -7.146 6.036 1.00 0.00 C ATOM 826 NE2 HIS A 94 1.566 -7.854 6.339 1.00 0.00 N ATOM 0 H HIS A 94 1.278 -7.372 0.293 1.00 0.00 H new ATOM 0 HA HIS A 94 1.815 -9.230 2.358 1.00 0.00 H new ATOM 0 HB2 HIS A 94 1.826 -6.594 2.266 1.00 0.00 H new ATOM 0 HB3 HIS A 94 0.127 -6.740 2.671 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -0.130 -8.555 5.136 1.00 0.00 H new ATOM 0 HE1 HIS A 94 3.420 -6.858 6.723 1.00 0.00 H new ATOM 0 HE2 HIS A 94 1.339 -8.219 7.264 1.00 0.00 H new ATOM 835 N PHE A 95 -1.386 -8.673 1.720 1.00 0.00 N ATOM 836 CA PHE A 95 -2.725 -9.223 1.913 1.00 0.00 C ATOM 837 C PHE A 95 -3.095 -10.217 0.811 1.00 0.00 C ATOM 838 O PHE A 95 -4.105 -10.913 0.909 1.00 0.00 O ATOM 839 CB PHE A 95 -3.755 -8.092 1.974 1.00 0.00 C ATOM 840 CG PHE A 95 -4.510 -8.052 3.272 1.00 0.00 C ATOM 841 CD1 PHE A 95 -5.403 -9.060 3.600 1.00 0.00 C ATOM 842 CD2 PHE A 95 -4.322 -7.011 4.166 1.00 0.00 C ATOM 843 CE1 PHE A 95 -6.094 -9.029 4.797 1.00 0.00 C ATOM 844 CE2 PHE A 95 -5.011 -6.974 5.364 1.00 0.00 C ATOM 845 CZ PHE A 95 -5.898 -7.985 5.679 1.00 0.00 C ATOM 0 H PHE A 95 -1.354 -7.830 1.147 1.00 0.00 H new ATOM 0 HA PHE A 95 -2.728 -9.765 2.859 1.00 0.00 H new ATOM 0 HB2 PHE A 95 -3.248 -7.139 1.826 1.00 0.00 H new ATOM 0 HB3 PHE A 95 -4.462 -8.208 1.153 1.00 0.00 H new ATOM 0 HD1 PHE A 95 -5.561 -9.878 2.913 1.00 0.00 H new ATOM 0 HD2 PHE A 95 -3.629 -6.219 3.924 1.00 0.00 H new ATOM 0 HE1 PHE A 95 -6.787 -9.821 5.042 1.00 0.00 H new ATOM 0 HE2 PHE A 95 -4.856 -6.156 6.052 1.00 0.00 H new ATOM 0 HZ PHE A 95 -6.438 -7.959 6.614 1.00 0.00 H new ATOM 855 N GLN A 96 -2.275 -10.284 -0.234 1.00 0.00 N ATOM 856 CA GLN A 96 -2.525 -11.198 -1.342 1.00 0.00 C ATOM 857 C GLN A 96 -2.230 -12.640 -0.936 1.00 0.00 C ATOM 858 O GLN A 96 -1.325 -13.276 -1.477 1.00 0.00 O ATOM 859 CB GLN A 96 -1.675 -10.810 -2.553 1.00 0.00 C ATOM 860 CG GLN A 96 -2.126 -11.465 -3.848 1.00 0.00 C ATOM 861 CD GLN A 96 -0.968 -12.007 -4.662 1.00 0.00 C ATOM 862 OE1 GLN A 96 0.197 -11.785 -4.331 1.00 0.00 O ATOM 863 NE2 GLN A 96 -1.283 -12.724 -5.735 1.00 0.00 N ATOM 0 H GLN A 96 -1.433 -9.717 -0.336 1.00 0.00 H new ATOM 0 HA GLN A 96 -3.579 -11.125 -1.610 1.00 0.00 H new ATOM 0 HB2 GLN A 96 -1.703 -9.727 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 96 -0.637 -11.082 -2.360 1.00 0.00 H new ATOM 0 HG2 GLN A 96 -2.816 -12.277 -3.619 1.00 0.00 H new ATOM 0 HG3 GLN A 96 -2.677 -10.738 -4.446 1.00 0.00 H new ATOM 0 HE21 GLN A 96 -2.262 -12.883 -5.972 1.00 0.00 H new ATOM 0 HE22 GLN A 96 -0.546 -13.115 -6.321 1.00 0.00 H new ATOM 872 N ASP A 97 -2.999 -13.151 0.021 1.00 0.00 N ATOM 873 CA ASP A 97 -2.819 -14.517 0.500 1.00 0.00 C ATOM 874 C ASP A 97 -1.389 -14.744 0.982 1.00 0.00 C ATOM 875 O ASP A 97 -1.118 -14.486 2.174 1.00 0.00 O ATOM 876 CB ASP A 97 -3.164 -15.517 -0.606 1.00 0.00 C ATOM 877 CG ASP A 97 -4.545 -16.117 -0.432 1.00 0.00 C ATOM 878 OD1 ASP A 97 -5.460 -15.385 0.002 1.00 0.00 O ATOM 879 OD2 ASP A 97 -4.713 -17.318 -0.730 1.00 0.00 O ATOM 880 OXT ASP A 97 -0.551 -15.178 0.163 1.00 0.00 O ATOM 0 H ASP A 97 -3.753 -12.639 0.480 1.00 0.00 H new ATOM 0 HA ASP A 97 -3.493 -14.671 1.343 1.00 0.00 H new ATOM 0 HB2 ASP A 97 -3.107 -15.019 -1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 97 -2.422 -16.316 -0.614 1.00 0.00 H new TER 885 ASP A 97