USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 642 hydrogens (31 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -127:sc= 0.156 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -97:sc= 0.52 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.758 F(o=-1.9,f=-0.76) USER MOD Single : A 16 ASN : amide:sc= -3.48 X(o=-3.5,f=-3.5!) USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= 0.89 (180deg=-0.171) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0488) USER MOD Single : A 31 SER OG : rot 88:sc= 1.1 USER MOD Single : A 33 THR OG1 : rot 160:sc= 0.112 USER MOD Single : A 42 SER OG : rot 72:sc= -1.33 USER MOD Single : A 43 MET CE :methyl 170:sc= -1.41 (180deg=-1.74) USER MOD Single : A 57 LYS NZ :NH3+ 144:sc= -0.695 (180deg=-2.38!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 1.2 K(o=1.2,f=-0.01) USER MOD Single : A 67 LYS NZ :NH3+ -149:sc= 1.13 (180deg=0.487) USER MOD Single : A 68 THR OG1 : rot 126:sc= -1.58! USER MOD Single : A 73 THR OG1 : rot 84:sc= 1.24 USER MOD Single : A 74 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00459) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN : amide:sc= -2.23! X(o=-2.2!,f=-2.6) USER MOD Single : A 101 SXH O33 : rot 62:sc= -0.752 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.940 -7.519 5.119 1.00 1.43 N ATOM 2 CA ALA A 1 13.253 -7.294 3.853 1.00 0.89 C ATOM 3 C ALA A 1 11.844 -7.862 3.917 1.00 0.84 C ATOM 4 O ALA A 1 11.484 -8.529 4.886 1.00 1.31 O ATOM 5 CB ALA A 1 14.033 -7.916 2.707 1.00 1.02 C ATOM 0 H1 ALA A 1 14.319 -6.618 5.473 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.271 -7.909 5.813 1.00 1.43 H new ATOM 0 H3 ALA A 1 14.721 -8.191 4.976 1.00 1.43 H new ATOM 0 HA ALA A 1 13.187 -6.221 3.674 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.506 -7.739 1.770 1.00 1.02 H new ATOM 0 HB2 ALA A 1 15.025 -7.467 2.656 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.128 -8.989 2.872 1.00 1.02 H new ATOM 13 N ALA A 2 11.055 -7.594 2.895 1.00 0.70 N ATOM 14 CA ALA A 2 9.703 -8.097 2.797 1.00 0.62 C ATOM 15 C ALA A 2 9.508 -8.660 1.410 1.00 0.65 C ATOM 16 O ALA A 2 10.260 -8.317 0.497 1.00 0.87 O ATOM 17 CB ALA A 2 8.692 -6.992 3.074 1.00 0.59 C ATOM 0 H ALA A 2 11.339 -7.016 2.104 1.00 0.70 H new ATOM 0 HA ALA A 2 9.545 -8.877 3.542 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.682 -7.394 2.994 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.848 -6.600 4.079 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.821 -6.190 2.347 1.00 0.59 H new ATOM 23 N THR A 3 8.518 -9.479 1.229 1.00 0.51 N ATOM 24 CA THR A 3 8.299 -10.121 -0.021 1.00 0.54 C ATOM 25 C THR A 3 6.971 -9.680 -0.564 1.00 0.42 C ATOM 26 O THR A 3 6.376 -8.750 -0.005 1.00 0.37 O ATOM 27 CB THR A 3 8.358 -11.652 0.126 1.00 0.64 C ATOM 28 OG1 THR A 3 7.532 -12.045 1.225 1.00 0.63 O ATOM 29 CG2 THR A 3 9.776 -12.117 0.386 1.00 0.82 C ATOM 0 H THR A 3 7.838 -9.719 1.951 1.00 0.51 H new ATOM 0 HA THR A 3 9.087 -9.837 -0.718 1.00 0.54 H new ATOM 0 HB THR A 3 8.007 -12.105 -0.801 1.00 0.64 H new ATOM 0 HG1 THR A 3 8.087 -12.169 2.023 1.00 0.63 H new ATOM 0 HG21 THR A 3 9.790 -13.202 0.486 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.414 -11.821 -0.446 1.00 0.82 H new ATOM 0 HG23 THR A 3 10.145 -11.663 1.306 1.00 0.82 H new ATOM 37 N GLN A 4 6.467 -10.363 -1.571 1.00 0.44 N ATOM 38 CA GLN A 4 5.235 -9.969 -2.206 1.00 0.42 C ATOM 39 C GLN A 4 4.092 -10.000 -1.199 1.00 0.38 C ATOM 40 O GLN A 4 3.485 -8.978 -0.927 1.00 0.38 O ATOM 41 CB GLN A 4 4.994 -10.834 -3.473 1.00 0.52 C ATOM 42 CG GLN A 4 3.766 -10.494 -4.331 1.00 0.66 C ATOM 43 CD GLN A 4 2.505 -11.207 -3.897 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.751 -10.595 -3.046 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 2.215 -12.308 -4.368 1.00 0.63 N flip ATOM 0 H GLN A 4 6.898 -11.199 -1.966 1.00 0.44 H new ATOM 0 HA GLN A 4 5.296 -8.937 -2.552 1.00 0.42 H new ATOM 0 HB2 GLN A 4 5.879 -10.761 -4.105 1.00 0.52 H new ATOM 0 HB3 GLN A 4 4.910 -11.875 -3.161 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.595 -9.418 -4.295 1.00 0.66 H new ATOM 0 HG3 GLN A 4 3.978 -10.749 -5.370 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.840 -12.757 -5.038 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.350 -12.771 -4.088 1.00 0.63 H new ATOM 54 N GLU A 5 3.875 -11.128 -0.580 1.00 0.40 N ATOM 55 CA GLU A 5 2.808 -11.259 0.396 1.00 0.46 C ATOM 56 C GLU A 5 3.095 -10.538 1.699 1.00 0.37 C ATOM 57 O GLU A 5 2.175 -10.124 2.379 1.00 0.37 O ATOM 58 CB GLU A 5 2.450 -12.711 0.634 1.00 0.63 C ATOM 59 CG GLU A 5 1.653 -13.320 -0.497 1.00 1.35 C ATOM 60 CD GLU A 5 0.287 -12.680 -0.640 1.00 1.79 C ATOM 61 OE1 GLU A 5 -0.536 -12.843 0.272 1.00 2.08 O ATOM 62 OE2 GLU A 5 -0.018 -12.068 -1.688 1.00 2.43 O ATOM 0 H GLU A 5 4.420 -11.977 -0.729 1.00 0.40 H new ATOM 0 HA GLU A 5 1.940 -10.763 -0.038 1.00 0.46 H new ATOM 0 HB2 GLU A 5 3.365 -13.286 0.776 1.00 0.63 H new ATOM 0 HB3 GLU A 5 1.877 -12.791 1.558 1.00 0.63 H new ATOM 0 HG2 GLU A 5 2.205 -13.208 -1.430 1.00 1.35 H new ATOM 0 HG3 GLU A 5 1.535 -14.389 -0.322 1.00 1.35 H new ATOM 69 N GLU A 6 4.363 -10.354 2.033 1.00 0.36 N ATOM 70 CA GLU A 6 4.696 -9.644 3.265 1.00 0.37 C ATOM 71 C GLU A 6 4.348 -8.177 3.147 1.00 0.29 C ATOM 72 O GLU A 6 3.767 -7.596 4.066 1.00 0.31 O ATOM 73 CB GLU A 6 6.138 -9.820 3.668 1.00 0.46 C ATOM 74 CG GLU A 6 6.499 -11.243 4.003 1.00 0.67 C ATOM 75 CD GLU A 6 7.935 -11.386 4.384 1.00 1.38 C ATOM 76 OE1 GLU A 6 8.774 -11.415 3.481 1.00 2.07 O ATOM 77 OE2 GLU A 6 8.241 -11.454 5.588 1.00 1.91 O ATOM 0 H GLU A 6 5.162 -10.676 1.487 1.00 0.36 H new ATOM 0 HA GLU A 6 4.093 -10.088 4.057 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.778 -9.472 2.857 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.345 -9.188 4.532 1.00 0.46 H new ATOM 0 HG2 GLU A 6 5.871 -11.592 4.823 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.287 -11.881 3.145 1.00 0.67 H new ATOM 84 N ILE A 7 4.705 -7.568 2.017 1.00 0.24 N ATOM 85 CA ILE A 7 4.302 -6.214 1.748 1.00 0.19 C ATOM 86 C ILE A 7 2.793 -6.147 1.674 1.00 0.17 C ATOM 87 O ILE A 7 2.184 -5.297 2.308 1.00 0.20 O ATOM 88 CB ILE A 7 4.917 -5.725 0.438 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.422 -5.736 0.574 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.421 -4.323 0.101 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.136 -5.502 -0.706 1.00 0.25 C ATOM 0 H ILE A 7 5.270 -7.999 1.285 1.00 0.24 H new ATOM 0 HA ILE A 7 4.654 -5.569 2.553 1.00 0.19 H new ATOM 0 HB ILE A 7 4.617 -6.387 -0.374 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.719 -4.971 1.291 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.734 -6.696 0.984 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.871 -3.993 -0.835 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.336 -4.336 -0.002 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.701 -3.636 0.900 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.212 -5.524 -0.532 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.868 -6.281 -1.420 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.853 -4.529 -1.108 1.00 0.25 H new ATOM 103 N VAL A 8 2.208 -7.078 0.933 1.00 0.15 N ATOM 104 CA VAL A 8 0.737 -7.134 0.762 1.00 0.15 C ATOM 105 C VAL A 8 0.020 -7.162 2.111 1.00 0.17 C ATOM 106 O VAL A 8 -0.780 -6.276 2.399 1.00 0.19 O ATOM 107 CB VAL A 8 0.285 -8.342 -0.122 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.228 -8.536 -0.078 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.688 -8.099 -1.551 1.00 0.18 C ATOM 0 H VAL A 8 2.716 -7.810 0.436 1.00 0.15 H new ATOM 0 HA VAL A 8 0.453 -6.222 0.238 1.00 0.15 H new ATOM 0 HB VAL A 8 0.767 -9.237 0.272 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.504 -9.384 -0.704 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.541 -8.726 0.949 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.721 -7.637 -0.447 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.373 -8.942 -2.166 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.213 -7.187 -1.913 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.771 -7.992 -1.610 1.00 0.18 H new ATOM 119 N ALA A 9 0.337 -8.148 2.937 1.00 0.19 N ATOM 120 CA ALA A 9 -0.303 -8.312 4.241 1.00 0.22 C ATOM 121 C ALA A 9 -0.026 -7.118 5.152 1.00 0.18 C ATOM 122 O ALA A 9 -0.876 -6.728 5.950 1.00 0.20 O ATOM 123 CB ALA A 9 0.152 -9.602 4.891 1.00 0.28 C ATOM 0 H ALA A 9 1.041 -8.856 2.727 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.381 -8.361 4.084 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.332 -9.711 5.861 1.00 0.28 H new ATOM 0 HB2 ALA A 9 -0.117 -10.445 4.254 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.233 -9.580 5.026 1.00 0.28 H new ATOM 129 N GLY A 10 1.131 -6.508 4.965 1.00 0.17 N ATOM 130 CA GLY A 10 1.532 -5.380 5.742 1.00 0.17 C ATOM 131 C GLY A 10 0.726 -4.177 5.385 1.00 0.15 C ATOM 132 O GLY A 10 0.292 -3.449 6.246 1.00 0.18 O ATOM 0 H GLY A 10 1.813 -6.794 4.262 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.412 -5.602 6.802 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.590 -5.177 5.577 1.00 0.17 H new ATOM 136 N LEU A 11 0.523 -3.975 4.104 1.00 0.14 N ATOM 137 CA LEU A 11 -0.324 -2.903 3.627 1.00 0.14 C ATOM 138 C LEU A 11 -1.733 -3.183 4.074 1.00 0.13 C ATOM 139 O LEU A 11 -2.391 -2.327 4.648 1.00 0.15 O ATOM 140 CB LEU A 11 -0.290 -2.827 2.094 1.00 0.14 C ATOM 141 CG LEU A 11 1.073 -2.619 1.445 1.00 0.18 C ATOM 142 CD1 LEU A 11 0.952 -2.647 -0.068 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.696 -1.319 1.906 1.00 0.26 C ATOM 0 H LEU A 11 0.937 -4.544 3.366 1.00 0.14 H new ATOM 0 HA LEU A 11 0.032 -1.954 4.029 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.717 -3.749 1.699 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.943 -2.013 1.780 1.00 0.14 H new ATOM 0 HG LEU A 11 1.726 -3.436 1.754 1.00 0.18 H new ATOM 0 HD11 LEU A 11 1.935 -2.497 -0.514 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.554 -3.611 -0.383 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.280 -1.853 -0.394 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.668 -1.192 1.430 1.00 0.26 H new ATOM 0 HD22 LEU A 11 1.047 -0.487 1.633 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.822 -1.340 2.988 1.00 0.26 H new ATOM 155 N ALA A 12 -2.159 -4.420 3.848 1.00 0.12 N ATOM 156 CA ALA A 12 -3.489 -4.879 4.165 1.00 0.13 C ATOM 157 C ALA A 12 -3.861 -4.612 5.589 1.00 0.13 C ATOM 158 O ALA A 12 -4.873 -4.001 5.820 1.00 0.15 O ATOM 159 CB ALA A 12 -3.653 -6.339 3.864 1.00 0.14 C ATOM 0 H ALA A 12 -1.570 -5.141 3.430 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.165 -4.308 3.528 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.667 -6.651 4.115 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.471 -6.515 2.804 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.940 -6.915 4.454 1.00 0.14 H new ATOM 165 N GLU A 13 -3.027 -5.031 6.540 1.00 0.13 N ATOM 166 CA GLU A 13 -3.327 -4.835 7.962 1.00 0.18 C ATOM 167 C GLU A 13 -3.547 -3.366 8.301 1.00 0.18 C ATOM 168 O GLU A 13 -4.357 -3.037 9.162 1.00 0.27 O ATOM 169 CB GLU A 13 -2.277 -5.476 8.874 1.00 0.27 C ATOM 170 CG GLU A 13 -0.882 -4.954 8.658 1.00 0.28 C ATOM 171 CD GLU A 13 0.119 -5.539 9.595 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.332 -4.955 10.678 1.00 0.66 O ATOM 173 OE2 GLU A 13 0.753 -6.552 9.266 1.00 0.76 O ATOM 0 H GLU A 13 -2.143 -5.506 6.356 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.266 -5.354 8.153 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.561 -5.308 9.913 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.280 -6.554 8.714 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.577 -5.166 7.633 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -0.886 -3.870 8.772 1.00 0.28 H new ATOM 180 N ILE A 14 -2.864 -2.499 7.597 1.00 0.13 N ATOM 181 CA ILE A 14 -3.054 -1.066 7.775 1.00 0.13 C ATOM 182 C ILE A 14 -4.414 -0.663 7.147 1.00 0.13 C ATOM 183 O ILE A 14 -5.247 0.010 7.778 1.00 0.17 O ATOM 184 CB ILE A 14 -1.917 -0.295 7.088 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.573 -0.807 7.591 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.047 1.183 7.422 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.583 -0.396 6.726 1.00 0.25 C ATOM 0 H ILE A 14 -2.170 -2.752 6.894 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.047 -0.824 8.838 1.00 0.13 H new ATOM 0 HB ILE A 14 -1.978 -0.440 6.009 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.408 -0.439 8.604 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.605 -1.895 7.649 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.243 1.738 6.938 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.009 1.553 7.066 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -1.983 1.319 8.502 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.508 -0.794 7.142 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.440 -0.787 5.718 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.641 0.692 6.689 1.00 0.25 H new ATOM 199 N VAL A 15 -4.620 -1.093 5.902 1.00 0.10 N ATOM 200 CA VAL A 15 -5.854 -0.866 5.136 1.00 0.11 C ATOM 201 C VAL A 15 -7.077 -1.374 5.911 1.00 0.12 C ATOM 202 O VAL A 15 -8.129 -0.741 5.890 1.00 0.17 O ATOM 203 CB VAL A 15 -5.777 -1.587 3.761 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.029 -1.366 2.922 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.576 -1.112 3.003 1.00 0.15 C ATOM 0 H VAL A 15 -3.919 -1.622 5.382 1.00 0.10 H new ATOM 0 HA VAL A 15 -5.958 0.207 4.976 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.697 -2.656 3.960 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -6.927 -1.889 1.971 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.898 -1.750 3.456 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.160 -0.300 2.737 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.528 -1.621 2.041 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.650 -0.037 2.841 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.674 -1.332 3.575 1.00 0.15 H new ATOM 215 N ASN A 16 -6.909 -2.504 6.589 1.00 0.11 N ATOM 216 CA ASN A 16 -7.946 -3.125 7.434 1.00 0.15 C ATOM 217 C ASN A 16 -8.468 -2.138 8.454 1.00 0.19 C ATOM 218 O ASN A 16 -9.672 -1.995 8.636 1.00 0.27 O ATOM 219 CB ASN A 16 -7.394 -4.345 8.215 1.00 0.18 C ATOM 220 CG ASN A 16 -7.284 -5.661 7.473 1.00 0.32 C ATOM 221 OD1 ASN A 16 -7.444 -6.708 8.067 1.00 0.85 O ATOM 222 ND2 ASN A 16 -6.977 -5.645 6.231 1.00 0.15 N ATOM 0 H ASN A 16 -6.036 -3.031 6.572 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.741 -3.444 6.760 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.403 -4.085 8.587 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -8.030 -4.502 9.086 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -6.863 -6.522 5.723 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -6.847 -4.755 5.749 1.00 0.15 H new ATOM 229 N GLU A 17 -7.556 -1.433 9.081 1.00 0.21 N ATOM 230 CA GLU A 17 -7.899 -0.529 10.152 1.00 0.29 C ATOM 231 C GLU A 17 -8.590 0.734 9.646 1.00 0.27 C ATOM 232 O GLU A 17 -9.640 1.108 10.147 1.00 0.39 O ATOM 233 CB GLU A 17 -6.652 -0.148 10.953 1.00 0.40 C ATOM 234 CG GLU A 17 -5.891 -1.332 11.532 1.00 0.51 C ATOM 235 CD GLU A 17 -6.746 -2.213 12.412 1.00 1.42 C ATOM 236 OE1 GLU A 17 -6.960 -1.868 13.593 1.00 1.56 O ATOM 237 OE2 GLU A 17 -7.232 -3.257 11.930 1.00 2.35 O ATOM 0 H GLU A 17 -6.560 -1.470 8.864 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.602 -1.056 10.797 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.981 0.420 10.309 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.947 0.513 11.768 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -5.484 -1.929 10.716 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -5.044 -0.964 12.110 1.00 0.51 H new ATOM 244 N ILE A 18 -8.019 1.374 8.644 1.00 0.21 N ATOM 245 CA ILE A 18 -8.557 2.669 8.219 1.00 0.22 C ATOM 246 C ILE A 18 -9.674 2.505 7.177 1.00 0.23 C ATOM 247 O ILE A 18 -10.768 3.054 7.337 1.00 0.28 O ATOM 248 CB ILE A 18 -7.474 3.531 7.567 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.140 3.413 8.283 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.919 4.993 7.598 1.00 0.28 C ATOM 251 CD1 ILE A 18 -5.033 4.066 7.512 1.00 0.27 C ATOM 0 H ILE A 18 -7.210 1.041 8.119 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.943 3.143 9.122 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.340 3.180 6.544 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.215 3.871 9.269 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.903 2.360 8.438 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.154 5.616 7.135 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.855 5.100 7.049 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -8.066 5.307 8.631 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.096 3.959 8.059 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.940 3.590 6.536 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.257 5.125 7.380 1.00 0.27 H new ATOM 263 N ALA A 19 -9.389 1.787 6.090 1.00 0.21 N ATOM 264 CA ALA A 19 -10.400 1.599 5.040 1.00 0.26 C ATOM 265 C ALA A 19 -11.391 0.525 5.424 1.00 0.26 C ATOM 266 O ALA A 19 -12.594 0.728 5.375 1.00 0.44 O ATOM 267 CB ALA A 19 -9.758 1.249 3.707 1.00 0.28 C ATOM 0 H ALA A 19 -8.492 1.335 5.912 1.00 0.21 H new ATOM 0 HA ALA A 19 -10.929 2.546 4.933 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.534 1.117 2.953 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -9.090 2.054 3.403 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.190 0.325 3.809 1.00 0.28 H new ATOM 273 N GLY A 20 -10.877 -0.600 5.829 1.00 0.18 N ATOM 274 CA GLY A 20 -11.723 -1.704 6.165 1.00 0.22 C ATOM 275 C GLY A 20 -11.639 -2.815 5.147 1.00 0.18 C ATOM 276 O GLY A 20 -12.449 -3.752 5.176 1.00 0.27 O ATOM 0 H GLY A 20 -9.878 -0.775 5.934 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.443 -2.089 7.145 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.754 -1.360 6.241 1.00 0.22 H new ATOM 280 N ILE A 21 -10.667 -2.726 4.228 1.00 0.14 N ATOM 281 CA ILE A 21 -10.485 -3.771 3.252 1.00 0.15 C ATOM 282 C ILE A 21 -9.761 -4.882 3.945 1.00 0.16 C ATOM 283 O ILE A 21 -8.665 -4.650 4.429 1.00 0.17 O ATOM 284 CB ILE A 21 -9.620 -3.306 2.064 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.215 -2.059 1.435 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.496 -4.417 1.029 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.633 -2.240 1.001 1.00 0.25 C ATOM 0 H ILE A 21 -10.012 -1.948 4.153 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.457 -4.072 2.861 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.623 -3.066 2.433 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.162 -1.238 2.150 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.612 -1.771 0.574 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.882 -4.072 0.197 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -9.030 -5.290 1.486 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.487 -4.685 0.662 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.000 -1.313 0.560 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.688 -3.040 0.263 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.247 -2.499 1.863 1.00 0.25 H new ATOM 299 N PRO A 22 -10.353 -6.083 4.015 1.00 0.21 N ATOM 300 CA PRO A 22 -9.775 -7.207 4.745 1.00 0.24 C ATOM 301 C PRO A 22 -8.462 -7.662 4.137 1.00 0.21 C ATOM 302 O PRO A 22 -8.183 -7.396 2.949 1.00 0.21 O ATOM 303 CB PRO A 22 -10.818 -8.324 4.593 1.00 0.33 C ATOM 304 CG PRO A 22 -12.053 -7.659 4.115 1.00 0.33 C ATOM 305 CD PRO A 22 -11.615 -6.446 3.362 1.00 0.25 C ATOM 0 HA PRO A 22 -9.558 -6.941 5.780 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.481 -9.080 3.884 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.989 -8.831 5.542 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.630 -8.326 3.475 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.696 -7.385 4.952 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.473 -6.659 2.303 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.349 -5.643 3.430 1.00 0.25 H new ATOM 313 N VAL A 23 -7.669 -8.396 4.923 1.00 0.24 N ATOM 314 CA VAL A 23 -6.388 -8.916 4.440 1.00 0.29 C ATOM 315 C VAL A 23 -6.628 -9.947 3.351 1.00 0.35 C ATOM 316 O VAL A 23 -5.766 -10.229 2.537 1.00 0.51 O ATOM 317 CB VAL A 23 -5.481 -9.534 5.561 1.00 0.37 C ATOM 318 CG1 VAL A 23 -5.070 -8.489 6.584 1.00 0.84 C ATOM 319 CG2 VAL A 23 -6.170 -10.712 6.246 1.00 0.90 C ATOM 0 H VAL A 23 -7.889 -8.642 5.888 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.844 -8.057 4.048 1.00 0.29 H new ATOM 0 HB VAL A 23 -4.578 -9.904 5.076 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -4.443 -8.952 7.345 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -4.512 -7.694 6.088 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.960 -8.069 7.053 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -5.516 -11.118 7.017 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -7.101 -10.374 6.701 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -6.386 -11.486 5.509 1.00 0.90 H new ATOM 329 N GLU A 24 -7.847 -10.455 3.331 1.00 0.37 N ATOM 330 CA GLU A 24 -8.287 -11.410 2.359 1.00 0.54 C ATOM 331 C GLU A 24 -8.489 -10.734 1.018 1.00 0.40 C ATOM 332 O GLU A 24 -8.072 -11.253 -0.013 1.00 0.46 O ATOM 333 CB GLU A 24 -9.604 -12.018 2.800 1.00 0.87 C ATOM 334 CG GLU A 24 -9.574 -12.678 4.160 1.00 1.32 C ATOM 335 CD GLU A 24 -10.924 -13.204 4.527 1.00 2.07 C ATOM 336 OE1 GLU A 24 -11.752 -12.432 5.054 1.00 2.99 O ATOM 337 OE2 GLU A 24 -11.215 -14.372 4.234 1.00 2.34 O ATOM 0 H GLU A 24 -8.566 -10.203 4.009 1.00 0.37 H new ATOM 0 HA GLU A 24 -7.529 -12.187 2.267 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -10.364 -11.237 2.808 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -9.913 -12.756 2.060 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -8.850 -13.493 4.157 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -9.243 -11.960 4.910 1.00 1.32 H new ATOM 344 N ASP A 25 -9.072 -9.544 1.049 1.00 0.30 N ATOM 345 CA ASP A 25 -9.433 -8.856 -0.173 1.00 0.25 C ATOM 346 C ASP A 25 -8.204 -8.204 -0.795 1.00 0.20 C ATOM 347 O ASP A 25 -8.025 -8.259 -2.008 1.00 0.20 O ATOM 348 CB ASP A 25 -10.572 -7.847 0.076 1.00 0.31 C ATOM 349 CG ASP A 25 -11.205 -7.304 -1.208 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.342 -8.058 -2.203 1.00 0.71 O ATOM 351 OD2 ASP A 25 -11.546 -6.099 -1.256 1.00 0.53 O ATOM 0 H ASP A 25 -9.303 -9.040 1.905 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.813 -9.584 -0.889 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -11.345 -8.326 0.677 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -10.185 -7.013 0.661 1.00 0.31 H new ATOM 356 N VAL A 26 -7.344 -7.612 0.038 1.00 0.18 N ATOM 357 CA VAL A 26 -6.078 -7.047 -0.430 1.00 0.16 C ATOM 358 C VAL A 26 -5.188 -8.144 -1.023 1.00 0.16 C ATOM 359 O VAL A 26 -4.612 -8.958 -0.305 1.00 0.19 O ATOM 360 CB VAL A 26 -5.297 -6.361 0.726 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.923 -5.877 0.255 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.085 -5.202 1.306 1.00 0.18 C ATOM 0 H VAL A 26 -7.503 -7.512 1.041 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.323 -6.305 -1.190 1.00 0.16 H new ATOM 0 HB VAL A 26 -5.152 -7.107 1.507 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.400 -5.402 1.085 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.341 -6.727 -0.102 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -4.048 -5.158 -0.554 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.514 -4.741 2.112 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.273 -4.464 0.527 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -7.035 -5.567 1.696 1.00 0.18 H new ATOM 372 N LYS A 27 -5.191 -8.217 -2.315 1.00 0.21 N ATOM 373 CA LYS A 27 -4.324 -9.081 -3.066 1.00 0.25 C ATOM 374 C LYS A 27 -3.601 -8.197 -4.047 1.00 0.44 C ATOM 375 O LYS A 27 -4.085 -7.122 -4.344 1.00 1.20 O ATOM 376 CB LYS A 27 -5.131 -10.198 -3.738 1.00 0.26 C ATOM 377 CG LYS A 27 -5.716 -11.183 -2.731 1.00 0.36 C ATOM 378 CD LYS A 27 -4.614 -12.032 -2.102 1.00 1.43 C ATOM 379 CE LYS A 27 -5.075 -12.728 -0.834 1.00 1.66 C ATOM 380 NZ LYS A 27 -5.208 -11.786 0.285 1.00 2.03 N ATOM 0 H LYS A 27 -5.815 -7.661 -2.900 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.599 -9.594 -2.434 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.939 -9.757 -4.322 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.490 -10.735 -4.437 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.252 -10.640 -1.953 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.441 -11.829 -3.226 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -4.278 -12.778 -2.822 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -3.756 -11.399 -1.875 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -6.033 -13.216 -1.014 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -4.363 -13.510 -0.569 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -4.736 -12.177 1.126 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -4.767 -10.880 0.030 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -6.216 -11.634 0.493 1.00 2.03 H new ATOM 394 N LEU A 28 -2.472 -8.613 -4.551 1.00 0.34 N ATOM 395 CA LEU A 28 -1.622 -7.702 -5.320 1.00 0.34 C ATOM 396 C LEU A 28 -2.257 -7.134 -6.605 1.00 0.32 C ATOM 397 O LEU A 28 -1.955 -6.025 -7.021 1.00 0.46 O ATOM 398 CB LEU A 28 -0.261 -8.291 -5.626 1.00 0.56 C ATOM 399 CG LEU A 28 -0.102 -9.085 -6.905 1.00 0.58 C ATOM 400 CD1 LEU A 28 1.343 -9.011 -7.315 1.00 1.20 C ATOM 401 CD2 LEU A 28 -0.519 -10.537 -6.704 1.00 1.12 C ATOM 0 H LEU A 28 -2.109 -9.561 -4.454 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.499 -6.854 -4.647 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.459 -7.473 -5.649 1.00 0.56 H new ATOM 0 HB3 LEU A 28 0.018 -8.938 -4.794 1.00 0.56 H new ATOM 0 HG LEU A 28 -0.744 -8.667 -7.681 1.00 0.58 H new ATOM 0 HD11 LEU A 28 1.489 -9.575 -8.236 1.00 1.20 H new ATOM 0 HD12 LEU A 28 1.622 -7.970 -7.479 1.00 1.20 H new ATOM 0 HD13 LEU A 28 1.967 -9.434 -6.527 1.00 1.20 H new ATOM 0 HD21 LEU A 28 -0.395 -11.084 -7.639 1.00 1.12 H new ATOM 0 HD22 LEU A 28 0.103 -10.991 -5.932 1.00 1.12 H new ATOM 0 HD23 LEU A 28 -1.564 -10.576 -6.397 1.00 1.12 H new ATOM 413 N ASP A 29 -3.167 -7.817 -7.179 1.00 0.34 N ATOM 414 CA ASP A 29 -3.719 -7.389 -8.443 1.00 0.46 C ATOM 415 C ASP A 29 -5.057 -6.751 -8.162 1.00 0.34 C ATOM 416 O ASP A 29 -6.014 -6.866 -8.901 1.00 0.56 O ATOM 417 CB ASP A 29 -3.836 -8.601 -9.343 1.00 0.79 C ATOM 418 CG ASP A 29 -4.238 -8.286 -10.768 1.00 1.41 C ATOM 419 OD1 ASP A 29 -3.597 -7.420 -11.402 1.00 1.85 O ATOM 420 OD2 ASP A 29 -5.242 -8.846 -11.252 1.00 2.12 O ATOM 0 H ASP A 29 -3.561 -8.682 -6.809 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.088 -6.658 -8.949 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -2.879 -9.123 -9.355 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -4.567 -9.287 -8.915 1.00 0.79 H new ATOM 425 N LYS A 30 -5.095 -6.049 -7.066 1.00 0.26 N ATOM 426 CA LYS A 30 -6.257 -5.425 -6.620 1.00 0.21 C ATOM 427 C LYS A 30 -5.975 -3.971 -6.442 1.00 0.22 C ATOM 428 O LYS A 30 -5.168 -3.571 -5.608 1.00 0.32 O ATOM 429 CB LYS A 30 -6.751 -6.060 -5.321 1.00 0.23 C ATOM 430 CG LYS A 30 -7.160 -7.524 -5.456 1.00 0.43 C ATOM 431 CD LYS A 30 -8.381 -7.674 -6.342 1.00 0.61 C ATOM 432 CE LYS A 30 -8.744 -9.129 -6.581 1.00 0.66 C ATOM 433 NZ LYS A 30 -7.757 -9.821 -7.439 1.00 1.38 N ATOM 0 H LYS A 30 -4.287 -5.905 -6.460 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.051 -5.551 -7.356 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -5.965 -5.982 -4.570 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.603 -5.489 -4.952 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -6.333 -8.098 -5.873 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -7.370 -7.938 -4.470 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -9.226 -7.162 -5.882 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -8.195 -7.186 -7.299 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -8.815 -9.645 -5.624 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -9.728 -9.184 -7.046 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -8.113 -10.767 -7.685 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -7.607 -9.271 -8.308 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -6.856 -9.913 -6.927 1.00 1.38 H new ATOM 447 N SER A 31 -6.536 -3.224 -7.309 1.00 0.20 N ATOM 448 CA SER A 31 -6.495 -1.785 -7.267 1.00 0.21 C ATOM 449 C SER A 31 -7.212 -1.329 -5.997 1.00 0.19 C ATOM 450 O SER A 31 -8.397 -1.585 -5.835 1.00 0.21 O ATOM 451 CB SER A 31 -7.233 -1.220 -8.488 1.00 0.26 C ATOM 452 OG SER A 31 -6.885 -1.915 -9.686 1.00 1.23 O ATOM 0 H SER A 31 -7.060 -3.593 -8.103 1.00 0.20 H new ATOM 0 HA SER A 31 -5.463 -1.434 -7.274 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.309 -1.290 -8.327 1.00 0.26 H new ATOM 0 HB3 SER A 31 -6.995 -0.162 -8.599 1.00 0.26 H new ATOM 0 HG SER A 31 -7.473 -2.691 -9.796 1.00 1.23 H new ATOM 458 N PHE A 32 -6.497 -0.737 -5.093 1.00 0.21 N ATOM 459 CA PHE A 32 -7.075 -0.230 -3.842 1.00 0.20 C ATOM 460 C PHE A 32 -8.414 0.540 -4.004 1.00 0.23 C ATOM 461 O PHE A 32 -9.442 0.100 -3.478 1.00 0.28 O ATOM 462 CB PHE A 32 -6.060 0.575 -3.071 1.00 0.21 C ATOM 463 CG PHE A 32 -5.145 -0.267 -2.251 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.538 -0.765 -1.023 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.869 -0.567 -2.717 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.685 -1.542 -0.279 1.00 0.22 C ATOM 467 CE2 PHE A 32 -3.017 -1.333 -1.971 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.467 -1.834 -0.708 1.00 0.18 C ATOM 0 H PHE A 32 -5.493 -0.581 -5.181 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.340 -1.116 -3.266 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.470 1.168 -3.769 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.581 1.276 -2.419 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.525 -0.541 -0.645 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.548 -0.191 -3.677 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -5.014 -1.923 0.676 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -2.022 -1.556 -2.328 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.814 -2.449 -0.106 1.00 0.18 H new ATOM 478 N THR A 33 -8.407 1.656 -4.684 1.00 0.25 N ATOM 479 CA THR A 33 -9.617 2.427 -4.952 1.00 0.37 C ATOM 480 C THR A 33 -10.392 1.931 -6.198 1.00 0.37 C ATOM 481 O THR A 33 -10.901 2.748 -6.968 1.00 0.59 O ATOM 482 CB THR A 33 -9.226 3.892 -5.177 1.00 0.56 C ATOM 483 OG1 THR A 33 -7.902 3.940 -5.757 1.00 1.39 O ATOM 484 CG2 THR A 33 -9.269 4.701 -3.898 1.00 0.88 C ATOM 0 H THR A 33 -7.560 2.068 -5.076 1.00 0.25 H new ATOM 0 HA THR A 33 -10.273 2.307 -4.090 1.00 0.37 H new ATOM 0 HB THR A 33 -9.953 4.338 -5.856 1.00 0.56 H new ATOM 0 HG1 THR A 33 -7.768 4.807 -6.194 1.00 1.39 H new ATOM 0 HG21 THR A 33 -8.984 5.732 -4.110 1.00 0.88 H new ATOM 0 HG22 THR A 33 -10.279 4.681 -3.488 1.00 0.88 H new ATOM 0 HG23 THR A 33 -8.575 4.274 -3.174 1.00 0.88 H new ATOM 492 N ASP A 34 -10.554 0.610 -6.367 1.00 0.27 N ATOM 493 CA ASP A 34 -11.265 0.104 -7.570 1.00 0.29 C ATOM 494 C ASP A 34 -11.617 -1.379 -7.457 1.00 0.30 C ATOM 495 O ASP A 34 -12.736 -1.793 -7.739 1.00 0.46 O ATOM 496 CB ASP A 34 -10.420 0.347 -8.824 1.00 0.34 C ATOM 497 CG ASP A 34 -11.173 0.084 -10.092 1.00 0.44 C ATOM 498 OD1 ASP A 34 -12.076 0.860 -10.427 1.00 0.59 O ATOM 499 OD2 ASP A 34 -10.909 -0.954 -10.742 1.00 0.54 O ATOM 0 H ASP A 34 -10.222 -0.107 -5.722 1.00 0.27 H new ATOM 0 HA ASP A 34 -12.202 0.656 -7.646 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -10.067 1.378 -8.824 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.538 -0.292 -8.792 1.00 0.34 H new ATOM 504 N ASP A 35 -10.650 -2.158 -7.053 1.00 0.22 N ATOM 505 CA ASP A 35 -10.798 -3.610 -6.849 1.00 0.25 C ATOM 506 C ASP A 35 -11.190 -3.885 -5.446 1.00 0.28 C ATOM 507 O ASP A 35 -11.969 -4.792 -5.157 1.00 0.47 O ATOM 508 CB ASP A 35 -9.474 -4.329 -7.122 1.00 0.29 C ATOM 509 CG ASP A 35 -9.266 -4.749 -8.553 1.00 0.88 C ATOM 510 OD1 ASP A 35 -9.834 -5.781 -8.984 1.00 1.28 O ATOM 511 OD2 ASP A 35 -8.500 -4.051 -9.275 1.00 1.31 O ATOM 0 H ASP A 35 -9.712 -1.814 -6.847 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.563 -3.971 -7.537 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -8.654 -3.674 -6.828 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.419 -5.213 -6.487 1.00 0.29 H new ATOM 516 N LEU A 36 -10.617 -3.128 -4.567 1.00 0.19 N ATOM 517 CA LEU A 36 -10.881 -3.273 -3.184 1.00 0.18 C ATOM 518 C LEU A 36 -12.061 -2.420 -2.794 1.00 0.22 C ATOM 519 O LEU A 36 -13.199 -2.847 -2.978 1.00 0.41 O ATOM 520 CB LEU A 36 -9.629 -2.951 -2.374 1.00 0.16 C ATOM 521 CG LEU A 36 -8.413 -3.799 -2.737 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.249 -3.489 -1.848 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.749 -5.262 -2.667 1.00 0.21 C ATOM 0 H LEU A 36 -9.951 -2.390 -4.796 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.145 -4.307 -2.964 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.379 -1.899 -2.515 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -9.850 -3.087 -1.315 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.130 -3.553 -3.761 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.399 -4.109 -2.132 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -6.982 -2.437 -1.952 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.518 -3.694 -0.812 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -7.870 -5.850 -2.929 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.066 -5.514 -1.655 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.555 -5.484 -3.366 1.00 0.21 H new ATOM 535 N ASP A 37 -11.771 -1.204 -2.336 1.00 0.21 N ATOM 536 CA ASP A 37 -12.780 -0.170 -1.897 1.00 0.31 C ATOM 537 C ASP A 37 -12.085 0.749 -0.895 1.00 0.32 C ATOM 538 O ASP A 37 -12.701 1.256 0.041 1.00 0.65 O ATOM 539 CB ASP A 37 -14.007 -0.818 -1.178 1.00 0.49 C ATOM 540 CG ASP A 37 -15.205 0.107 -0.997 1.00 0.82 C ATOM 541 OD1 ASP A 37 -15.961 0.315 -1.969 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.390 0.679 0.104 1.00 1.05 O ATOM 0 H ASP A 37 -10.809 -0.875 -2.247 1.00 0.21 H new ATOM 0 HA ASP A 37 -13.141 0.361 -2.778 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.324 -1.692 -1.747 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.689 -1.174 -0.198 1.00 0.49 H new ATOM 547 N VAL A 38 -10.789 0.997 -1.099 1.00 0.30 N ATOM 548 CA VAL A 38 -10.040 1.755 -0.116 1.00 0.32 C ATOM 549 C VAL A 38 -10.589 3.190 -0.022 1.00 0.38 C ATOM 550 O VAL A 38 -11.078 3.746 -1.007 1.00 0.52 O ATOM 551 CB VAL A 38 -8.491 1.742 -0.375 1.00 0.37 C ATOM 552 CG1 VAL A 38 -8.048 2.793 -1.365 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.699 1.838 0.909 1.00 0.79 C ATOM 0 H VAL A 38 -10.256 0.691 -1.913 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.179 1.262 0.846 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.278 0.774 -0.828 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.968 2.733 -1.501 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.544 2.625 -2.321 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.312 3.781 -0.989 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.633 1.825 0.681 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -7.949 2.766 1.422 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -7.943 0.991 1.551 1.00 0.79 H new ATOM 563 N ASP A 39 -10.452 3.789 1.131 1.00 0.47 N ATOM 564 CA ASP A 39 -11.038 5.075 1.433 1.00 0.61 C ATOM 565 C ASP A 39 -10.187 6.179 0.849 1.00 0.60 C ATOM 566 O ASP A 39 -10.563 7.332 0.856 1.00 1.08 O ATOM 567 CB ASP A 39 -11.126 5.177 2.967 1.00 0.82 C ATOM 568 CG ASP A 39 -11.667 6.476 3.500 1.00 1.49 C ATOM 569 OD1 ASP A 39 -12.769 6.874 3.074 1.00 1.92 O ATOM 570 OD2 ASP A 39 -10.975 7.157 4.273 1.00 2.28 O ATOM 0 H ASP A 39 -9.920 3.391 1.905 1.00 0.47 H new ATOM 0 HA ASP A 39 -12.031 5.177 0.996 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -11.754 4.365 3.332 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -10.130 5.021 3.382 1.00 0.82 H new ATOM 575 N SER A 40 -9.027 5.766 0.321 1.00 0.38 N ATOM 576 CA SER A 40 -7.959 6.601 -0.246 1.00 0.37 C ATOM 577 C SER A 40 -7.318 7.516 0.806 1.00 0.32 C ATOM 578 O SER A 40 -6.131 7.665 0.835 1.00 0.37 O ATOM 579 CB SER A 40 -8.398 7.389 -1.492 1.00 0.56 C ATOM 580 OG SER A 40 -9.108 8.609 -1.131 1.00 0.75 O ATOM 0 H SER A 40 -8.794 4.774 0.276 1.00 0.38 H new ATOM 0 HA SER A 40 -7.192 5.904 -0.583 1.00 0.37 H new ATOM 0 HB2 SER A 40 -7.523 7.640 -2.092 1.00 0.56 H new ATOM 0 HB3 SER A 40 -9.040 6.763 -2.112 1.00 0.56 H new ATOM 585 N LEU A 41 -8.109 7.996 1.743 1.00 0.31 N ATOM 586 CA LEU A 41 -7.671 8.925 2.773 1.00 0.32 C ATOM 587 C LEU A 41 -6.953 8.116 3.813 1.00 0.26 C ATOM 588 O LEU A 41 -6.220 8.623 4.664 1.00 0.36 O ATOM 589 CB LEU A 41 -8.890 9.620 3.388 1.00 0.39 C ATOM 590 CG LEU A 41 -9.853 10.277 2.389 1.00 0.49 C ATOM 591 CD1 LEU A 41 -11.032 10.911 3.110 1.00 0.86 C ATOM 592 CD2 LEU A 41 -9.133 11.312 1.535 1.00 0.77 C ATOM 0 H LEU A 41 -9.096 7.748 1.814 1.00 0.31 H new ATOM 0 HA LEU A 41 -7.015 9.693 2.363 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.446 8.888 3.974 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.539 10.383 4.082 1.00 0.39 H new ATOM 0 HG LEU A 41 -10.232 9.496 1.730 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.700 11.370 2.381 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.573 10.145 3.666 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.670 11.673 3.800 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.839 11.762 0.836 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.715 12.087 2.178 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -8.329 10.829 0.979 1.00 0.77 H new ATOM 604 N SER A 42 -7.173 6.830 3.705 1.00 0.16 N ATOM 605 CA SER A 42 -6.557 5.871 4.478 1.00 0.19 C ATOM 606 C SER A 42 -5.150 5.719 3.997 1.00 0.15 C ATOM 607 O SER A 42 -4.261 5.514 4.772 1.00 0.15 O ATOM 608 CB SER A 42 -7.322 4.562 4.279 1.00 0.30 C ATOM 609 OG SER A 42 -7.516 4.306 2.888 1.00 0.71 O ATOM 0 H SER A 42 -7.829 6.440 3.028 1.00 0.16 H new ATOM 0 HA SER A 42 -6.551 6.143 5.533 1.00 0.19 H new ATOM 0 HB2 SER A 42 -6.771 3.739 4.734 1.00 0.30 H new ATOM 0 HB3 SER A 42 -8.287 4.617 4.783 1.00 0.30 H new ATOM 0 HG SER A 42 -6.662 4.050 2.480 1.00 0.71 H new ATOM 615 N MET A 43 -4.958 5.932 2.691 1.00 0.18 N ATOM 616 CA MET A 43 -3.708 5.633 2.039 1.00 0.21 C ATOM 617 C MET A 43 -2.619 6.523 2.545 1.00 0.18 C ATOM 618 O MET A 43 -1.506 6.108 2.638 1.00 0.21 O ATOM 619 CB MET A 43 -3.818 5.726 0.525 1.00 0.28 C ATOM 620 CG MET A 43 -2.695 5.007 -0.163 1.00 0.39 C ATOM 621 SD MET A 43 -2.710 3.270 0.303 1.00 0.42 S ATOM 622 CE MET A 43 -4.246 2.731 -0.422 1.00 0.34 C ATOM 0 H MET A 43 -5.671 6.316 2.070 1.00 0.18 H new ATOM 0 HA MET A 43 -3.456 4.601 2.283 1.00 0.21 H new ATOM 0 HB2 MET A 43 -4.770 5.304 0.204 1.00 0.28 H new ATOM 0 HB3 MET A 43 -3.816 6.774 0.225 1.00 0.28 H new ATOM 0 HG2 MET A 43 -2.797 5.104 -1.244 1.00 0.39 H new ATOM 0 HG3 MET A 43 -1.741 5.458 0.109 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.310 1.644 -0.372 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.080 3.169 0.126 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.288 3.050 -1.463 1.00 0.34 H new ATOM 632 N VAL A 44 -2.979 7.729 2.916 1.00 0.19 N ATOM 633 CA VAL A 44 -2.054 8.669 3.520 1.00 0.22 C ATOM 634 C VAL A 44 -1.399 8.019 4.751 1.00 0.20 C ATOM 635 O VAL A 44 -0.170 7.956 4.876 1.00 0.35 O ATOM 636 CB VAL A 44 -2.807 9.949 3.950 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.855 10.954 4.568 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.525 10.562 2.762 1.00 0.49 C ATOM 0 H VAL A 44 -3.926 8.091 2.808 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.287 8.935 2.793 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.546 9.674 4.702 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -2.408 11.846 4.862 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.381 10.514 5.446 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -1.090 11.225 3.841 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -4.051 11.462 3.080 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.799 10.819 1.991 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -4.242 9.846 2.361 1.00 0.49 H new ATOM 648 N GLU A 45 -2.231 7.499 5.624 1.00 0.13 N ATOM 649 CA GLU A 45 -1.774 6.863 6.824 1.00 0.14 C ATOM 650 C GLU A 45 -1.191 5.479 6.484 1.00 0.16 C ATOM 651 O GLU A 45 -0.259 5.025 7.136 1.00 0.25 O ATOM 652 CB GLU A 45 -2.931 6.704 7.798 1.00 0.20 C ATOM 653 CG GLU A 45 -3.720 7.970 8.092 1.00 0.31 C ATOM 654 CD GLU A 45 -2.920 9.036 8.789 1.00 1.00 C ATOM 655 OE1 GLU A 45 -2.504 8.814 9.945 1.00 1.07 O ATOM 656 OE2 GLU A 45 -2.771 10.132 8.236 1.00 1.85 O ATOM 0 H GLU A 45 -3.245 7.509 5.516 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.002 7.479 7.284 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.616 5.954 7.402 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.540 6.314 8.738 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -4.106 8.372 7.155 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.582 7.715 8.708 1.00 0.31 H new ATOM 663 N VAL A 46 -1.740 4.820 5.455 1.00 0.15 N ATOM 664 CA VAL A 46 -1.238 3.509 5.027 1.00 0.20 C ATOM 665 C VAL A 46 0.206 3.662 4.533 1.00 0.24 C ATOM 666 O VAL A 46 1.047 2.824 4.792 1.00 0.30 O ATOM 667 CB VAL A 46 -2.148 2.811 3.926 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.590 1.463 3.510 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.559 2.588 4.433 1.00 0.22 C ATOM 0 H VAL A 46 -2.526 5.170 4.907 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.270 2.846 5.892 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.159 3.488 3.072 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.239 1.017 2.757 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.591 1.595 3.095 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.539 0.807 4.379 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.154 2.109 3.655 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.532 1.948 5.315 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -4.007 3.546 4.694 1.00 0.22 H new ATOM 679 N VAL A 47 0.471 4.790 3.891 1.00 0.30 N ATOM 680 CA VAL A 47 1.776 5.184 3.408 1.00 0.51 C ATOM 681 C VAL A 47 2.727 5.316 4.551 1.00 0.37 C ATOM 682 O VAL A 47 3.642 4.531 4.649 1.00 0.31 O ATOM 683 CB VAL A 47 1.648 6.520 2.597 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.938 7.317 2.551 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.199 6.217 1.182 1.00 0.96 C ATOM 0 H VAL A 47 -0.251 5.481 3.686 1.00 0.30 H new ATOM 0 HA VAL A 47 2.173 4.419 2.741 1.00 0.51 H new ATOM 0 HB VAL A 47 0.910 7.131 3.116 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.782 8.229 1.975 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.242 7.576 3.565 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.718 6.719 2.079 1.00 1.49 H new ATOM 0 HG21 VAL A 47 1.111 7.147 0.621 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.931 5.570 0.699 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.232 5.715 1.207 1.00 0.96 H new ATOM 695 N VAL A 48 2.467 6.246 5.455 1.00 0.39 N ATOM 696 CA VAL A 48 3.381 6.534 6.555 1.00 0.39 C ATOM 697 C VAL A 48 3.655 5.269 7.401 1.00 0.30 C ATOM 698 O VAL A 48 4.734 5.094 7.977 1.00 0.37 O ATOM 699 CB VAL A 48 2.833 7.669 7.440 1.00 0.48 C ATOM 700 CG1 VAL A 48 1.803 7.166 8.384 1.00 0.84 C ATOM 701 CG2 VAL A 48 3.930 8.432 8.142 1.00 0.76 C ATOM 0 H VAL A 48 1.624 6.820 5.450 1.00 0.39 H new ATOM 0 HA VAL A 48 4.327 6.861 6.123 1.00 0.39 H new ATOM 0 HB VAL A 48 2.345 8.385 6.779 1.00 0.48 H new ATOM 0 HG11 VAL A 48 1.436 7.991 8.995 1.00 0.84 H new ATOM 0 HG12 VAL A 48 0.975 6.733 7.822 1.00 0.84 H new ATOM 0 HG13 VAL A 48 2.241 6.404 9.029 1.00 0.84 H new ATOM 0 HG21 VAL A 48 3.491 9.221 8.753 1.00 0.76 H new ATOM 0 HG22 VAL A 48 4.496 7.752 8.779 1.00 0.76 H new ATOM 0 HG23 VAL A 48 4.596 8.875 7.402 1.00 0.76 H new ATOM 711 N ALA A 49 2.691 4.382 7.394 1.00 0.20 N ATOM 712 CA ALA A 49 2.776 3.135 8.120 1.00 0.19 C ATOM 713 C ALA A 49 3.627 2.139 7.339 1.00 0.18 C ATOM 714 O ALA A 49 4.541 1.519 7.885 1.00 0.25 O ATOM 715 CB ALA A 49 1.384 2.585 8.390 1.00 0.22 C ATOM 0 H ALA A 49 1.818 4.504 6.881 1.00 0.20 H new ATOM 0 HA ALA A 49 3.255 3.310 9.083 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.464 1.646 8.937 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.818 3.303 8.983 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.872 2.411 7.444 1.00 0.22 H new ATOM 721 N ALA A 50 3.357 2.028 6.045 1.00 0.15 N ATOM 722 CA ALA A 50 4.105 1.156 5.152 1.00 0.18 C ATOM 723 C ALA A 50 5.550 1.603 5.068 1.00 0.18 C ATOM 724 O ALA A 50 6.458 0.790 5.052 1.00 0.20 O ATOM 725 CB ALA A 50 3.488 1.145 3.764 1.00 0.21 C ATOM 0 H ALA A 50 2.608 2.544 5.584 1.00 0.15 H new ATOM 0 HA ALA A 50 4.067 0.145 5.557 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.065 0.486 3.115 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.461 0.786 3.825 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.495 2.155 3.355 1.00 0.21 H new ATOM 731 N GLU A 51 5.751 2.900 5.041 1.00 0.20 N ATOM 732 CA GLU A 51 7.060 3.484 4.995 1.00 0.23 C ATOM 733 C GLU A 51 7.854 3.063 6.194 1.00 0.24 C ATOM 734 O GLU A 51 9.002 2.661 6.076 1.00 0.29 O ATOM 735 CB GLU A 51 6.994 4.985 5.024 1.00 0.23 C ATOM 736 CG GLU A 51 6.234 5.675 3.922 1.00 0.29 C ATOM 737 CD GLU A 51 6.172 7.160 4.179 1.00 0.36 C ATOM 738 OE1 GLU A 51 6.178 7.568 5.371 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.185 7.935 3.225 1.00 0.73 O ATOM 0 H GLU A 51 4.995 3.584 5.051 1.00 0.20 H new ATOM 0 HA GLU A 51 7.524 3.146 4.069 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.550 5.283 5.974 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.015 5.366 5.016 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.717 5.485 2.964 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.225 5.268 3.857 1.00 0.29 H new ATOM 746 N GLU A 52 7.201 3.114 7.329 1.00 0.24 N ATOM 747 CA GLU A 52 7.844 2.856 8.607 1.00 0.30 C ATOM 748 C GLU A 52 8.205 1.391 8.737 1.00 0.28 C ATOM 749 O GLU A 52 9.283 1.035 9.213 1.00 0.41 O ATOM 750 CB GLU A 52 6.923 3.293 9.757 1.00 0.41 C ATOM 751 CG GLU A 52 7.492 3.047 11.145 1.00 1.14 C ATOM 752 CD GLU A 52 6.573 3.503 12.246 1.00 1.75 C ATOM 753 OE1 GLU A 52 6.646 4.680 12.656 1.00 2.26 O ATOM 754 OE2 GLU A 52 5.742 2.701 12.713 1.00 2.46 O ATOM 0 H GLU A 52 6.208 3.335 7.400 1.00 0.24 H new ATOM 0 HA GLU A 52 8.765 3.436 8.659 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.707 4.356 9.649 1.00 0.41 H new ATOM 0 HB3 GLU A 52 5.974 2.764 9.668 1.00 0.41 H new ATOM 0 HG2 GLU A 52 7.694 1.983 11.265 1.00 1.14 H new ATOM 0 HG3 GLU A 52 8.446 3.565 11.238 1.00 1.14 H new ATOM 761 N ARG A 53 7.334 0.552 8.257 1.00 0.21 N ATOM 762 CA ARG A 53 7.517 -0.853 8.405 1.00 0.23 C ATOM 763 C ARG A 53 8.420 -1.435 7.323 1.00 0.23 C ATOM 764 O ARG A 53 9.161 -2.381 7.568 1.00 0.32 O ATOM 765 CB ARG A 53 6.172 -1.557 8.429 1.00 0.25 C ATOM 766 CG ARG A 53 5.400 -1.501 7.143 1.00 0.23 C ATOM 767 CD ARG A 53 4.061 -2.162 7.276 1.00 0.34 C ATOM 768 NE ARG A 53 4.153 -3.571 7.691 1.00 0.86 N ATOM 769 CZ ARG A 53 3.246 -4.183 8.458 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.367 -3.467 9.148 1.00 1.08 N ATOM 771 NH2 ARG A 53 3.251 -5.503 8.575 1.00 1.72 N ATOM 0 H ARG A 53 6.487 0.823 7.758 1.00 0.21 H new ATOM 0 HA ARG A 53 8.021 -1.021 9.357 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.331 -2.602 8.694 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.563 -1.117 9.219 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.266 -0.462 6.843 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.971 -1.989 6.353 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.462 -1.613 8.003 1.00 0.34 H new ATOM 0 HD3 ARG A 53 3.537 -2.104 6.322 1.00 0.34 H new ATOM 0 HE ARG A 53 4.957 -4.113 7.374 1.00 0.86 H new ATOM 0 HH11 ARG A 53 2.383 -2.449 9.093 1.00 1.08 H new ATOM 0 HH12 ARG A 53 1.675 -3.935 9.733 1.00 1.08 H new ATOM 0 HH21 ARG A 53 3.949 -6.056 8.078 1.00 1.72 H new ATOM 0 HH22 ARG A 53 2.557 -5.966 9.162 1.00 1.72 H new ATOM 785 N PHE A 54 8.373 -0.873 6.142 1.00 0.17 N ATOM 786 CA PHE A 54 9.135 -1.410 5.056 1.00 0.19 C ATOM 787 C PHE A 54 10.452 -0.691 4.866 1.00 0.20 C ATOM 788 O PHE A 54 11.248 -1.080 4.009 1.00 0.28 O ATOM 789 CB PHE A 54 8.312 -1.461 3.768 1.00 0.19 C ATOM 790 CG PHE A 54 7.084 -2.339 3.864 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.181 -3.651 4.292 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.836 -1.854 3.499 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.066 -4.459 4.359 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.719 -2.657 3.566 1.00 0.32 C ATOM 795 CZ PHE A 54 4.825 -3.937 4.086 1.00 0.34 C ATOM 0 H PHE A 54 7.817 -0.049 5.914 1.00 0.17 H new ATOM 0 HA PHE A 54 9.386 -2.438 5.319 1.00 0.19 H new ATOM 0 HB2 PHE A 54 8.004 -0.449 3.504 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.944 -1.824 2.958 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.144 -4.048 4.578 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.739 -0.834 3.158 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.168 -5.501 4.626 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.765 -2.291 3.215 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.937 -4.521 4.276 1.00 0.34 H new ATOM 805 N ASP A 55 10.653 0.401 5.638 1.00 0.19 N ATOM 806 CA ASP A 55 11.930 1.174 5.668 1.00 0.26 C ATOM 807 C ASP A 55 12.218 1.891 4.332 1.00 0.29 C ATOM 808 O ASP A 55 13.184 2.639 4.198 1.00 0.47 O ATOM 809 CB ASP A 55 13.102 0.224 6.085 1.00 0.36 C ATOM 810 CG ASP A 55 14.502 0.816 5.980 1.00 0.93 C ATOM 811 OD1 ASP A 55 14.914 1.560 6.913 1.00 1.06 O ATOM 812 OD2 ASP A 55 15.201 0.590 4.969 1.00 1.56 O ATOM 0 H ASP A 55 9.938 0.777 6.261 1.00 0.19 H new ATOM 0 HA ASP A 55 11.834 1.966 6.411 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.938 -0.094 7.115 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.058 -0.671 5.464 1.00 0.36 H new ATOM 817 N VAL A 56 11.332 1.735 3.377 1.00 0.22 N ATOM 818 CA VAL A 56 11.616 2.212 2.050 1.00 0.29 C ATOM 819 C VAL A 56 11.040 3.594 1.793 1.00 0.25 C ATOM 820 O VAL A 56 11.657 4.412 1.115 1.00 0.34 O ATOM 821 CB VAL A 56 11.145 1.191 0.978 1.00 0.42 C ATOM 822 CG1 VAL A 56 9.660 0.912 1.063 1.00 0.93 C ATOM 823 CG2 VAL A 56 11.527 1.633 -0.408 1.00 1.16 C ATOM 0 H VAL A 56 10.422 1.288 3.493 1.00 0.22 H new ATOM 0 HA VAL A 56 12.699 2.309 1.972 1.00 0.29 H new ATOM 0 HB VAL A 56 11.662 0.256 1.192 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.380 0.193 0.293 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.422 0.503 2.045 1.00 0.93 H new ATOM 0 HG13 VAL A 56 9.106 1.839 0.912 1.00 0.93 H new ATOM 0 HG21 VAL A 56 11.182 0.896 -1.133 1.00 1.16 H new ATOM 0 HG22 VAL A 56 11.065 2.597 -0.623 1.00 1.16 H new ATOM 0 HG23 VAL A 56 12.611 1.727 -0.474 1.00 1.16 H new ATOM 833 N LYS A 57 9.897 3.851 2.399 1.00 0.20 N ATOM 834 CA LYS A 57 9.144 5.082 2.207 1.00 0.23 C ATOM 835 C LYS A 57 8.587 5.260 0.783 1.00 0.22 C ATOM 836 O LYS A 57 9.326 5.391 -0.194 1.00 0.31 O ATOM 837 CB LYS A 57 9.873 6.362 2.707 1.00 0.33 C ATOM 838 CG LYS A 57 9.181 7.649 2.244 1.00 0.72 C ATOM 839 CD LYS A 57 9.695 8.927 2.897 1.00 1.20 C ATOM 840 CE LYS A 57 9.163 9.128 4.325 1.00 1.08 C ATOM 841 NZ LYS A 57 9.785 8.246 5.328 1.00 1.48 N ATOM 0 H LYS A 57 9.456 3.202 3.050 1.00 0.20 H new ATOM 0 HA LYS A 57 8.281 4.954 2.860 1.00 0.23 H new ATOM 0 HB2 LYS A 57 9.918 6.349 3.796 1.00 0.33 H new ATOM 0 HB3 LYS A 57 10.901 6.356 2.345 1.00 0.33 H new ATOM 0 HG2 LYS A 57 9.298 7.738 1.164 1.00 0.72 H new ATOM 0 HG3 LYS A 57 8.113 7.561 2.443 1.00 0.72 H new ATOM 0 HD2 LYS A 57 10.784 8.903 2.921 1.00 1.20 H new ATOM 0 HD3 LYS A 57 9.408 9.782 2.285 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.324 10.165 4.619 1.00 1.08 H new ATOM 0 HE3 LYS A 57 8.086 8.960 4.327 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 9.888 8.760 6.226 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 9.184 7.410 5.475 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 10.722 7.945 4.992 1.00 1.48 H new ATOM 855 N ILE A 58 7.281 5.233 0.687 1.00 0.18 N ATOM 856 CA ILE A 58 6.590 5.502 -0.551 1.00 0.20 C ATOM 857 C ILE A 58 5.655 6.625 -0.252 1.00 0.22 C ATOM 858 O ILE A 58 4.608 6.384 0.297 1.00 0.34 O ATOM 859 CB ILE A 58 5.704 4.327 -1.097 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.409 2.969 -1.008 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.274 4.625 -2.533 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.409 2.365 0.391 1.00 0.52 C ATOM 0 H ILE A 58 6.663 5.022 1.470 1.00 0.18 H new ATOM 0 HA ILE A 58 7.349 5.696 -1.308 1.00 0.20 H new ATOM 0 HB ILE A 58 4.820 4.259 -0.462 1.00 0.22 H new ATOM 0 HG12 ILE A 58 5.925 2.273 -1.694 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.440 3.083 -1.344 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.659 3.806 -2.906 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.698 5.550 -2.556 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.157 4.732 -3.163 1.00 0.28 H new ATOM 0 HD11 ILE A 58 6.926 1.405 0.373 1.00 0.52 H new ATOM 0 HD12 ILE A 58 6.920 3.039 1.078 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.382 2.218 0.724 1.00 0.52 H new ATOM 874 N PRO A 59 6.044 7.859 -0.550 1.00 0.23 N ATOM 875 CA PRO A 59 5.215 9.039 -0.259 1.00 0.25 C ATOM 876 C PRO A 59 3.844 8.920 -0.924 1.00 0.19 C ATOM 877 O PRO A 59 3.745 8.359 -2.012 1.00 0.19 O ATOM 878 CB PRO A 59 5.998 10.190 -0.903 1.00 0.34 C ATOM 879 CG PRO A 59 7.398 9.693 -1.037 1.00 0.41 C ATOM 880 CD PRO A 59 7.312 8.204 -1.204 1.00 0.34 C ATOM 0 HA PRO A 59 5.036 9.170 0.808 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.580 10.454 -1.875 1.00 0.34 H new ATOM 0 HB3 PRO A 59 5.957 11.087 -0.285 1.00 0.34 H new ATOM 0 HG2 PRO A 59 7.891 10.151 -1.895 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.986 9.950 -0.156 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.312 7.917 -2.256 1.00 0.34 H new ATOM 0 HD3 PRO A 59 8.156 7.698 -0.735 1.00 0.34 H new ATOM 888 N ASP A 60 2.792 9.440 -0.289 1.00 0.21 N ATOM 889 CA ASP A 60 1.426 9.390 -0.866 1.00 0.26 C ATOM 890 C ASP A 60 1.357 10.024 -2.286 1.00 0.25 C ATOM 891 O ASP A 60 0.509 9.677 -3.091 1.00 0.35 O ATOM 892 CB ASP A 60 0.359 10.002 0.082 1.00 0.36 C ATOM 893 CG ASP A 60 0.507 11.496 0.299 1.00 0.65 C ATOM 894 OD1 ASP A 60 -0.036 12.278 -0.505 1.00 0.95 O ATOM 895 OD2 ASP A 60 1.156 11.917 1.291 1.00 0.88 O ATOM 0 H ASP A 60 2.847 9.900 0.620 1.00 0.21 H new ATOM 0 HA ASP A 60 1.186 8.332 -0.976 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.632 9.801 -0.326 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.414 9.498 1.047 1.00 0.36 H new ATOM 900 N ASP A 61 2.295 10.899 -2.594 1.00 0.22 N ATOM 901 CA ASP A 61 2.379 11.523 -3.928 1.00 0.26 C ATOM 902 C ASP A 61 2.999 10.556 -4.934 1.00 0.27 C ATOM 903 O ASP A 61 2.747 10.619 -6.111 1.00 0.33 O ATOM 904 CB ASP A 61 3.191 12.826 -3.861 1.00 0.36 C ATOM 905 CG ASP A 61 3.354 13.512 -5.208 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.381 14.135 -5.694 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.465 13.477 -5.782 1.00 1.16 O ATOM 0 H ASP A 61 3.019 11.204 -1.944 1.00 0.22 H new ATOM 0 HA ASP A 61 1.369 11.763 -4.261 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.703 13.513 -3.170 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.178 12.609 -3.452 1.00 0.36 H new ATOM 912 N ASP A 62 3.801 9.672 -4.437 1.00 0.25 N ATOM 913 CA ASP A 62 4.464 8.652 -5.266 1.00 0.28 C ATOM 914 C ASP A 62 3.616 7.435 -5.387 1.00 0.26 C ATOM 915 O ASP A 62 3.533 6.812 -6.444 1.00 0.36 O ATOM 916 CB ASP A 62 5.853 8.275 -4.755 1.00 0.33 C ATOM 917 CG ASP A 62 6.922 9.214 -5.231 1.00 0.89 C ATOM 918 OD1 ASP A 62 6.941 10.377 -4.799 1.00 1.58 O ATOM 919 OD2 ASP A 62 7.779 8.811 -6.037 1.00 1.58 O ATOM 0 H ASP A 62 4.032 9.615 -3.445 1.00 0.25 H new ATOM 0 HA ASP A 62 4.598 9.100 -6.251 1.00 0.28 H new ATOM 0 HB2 ASP A 62 5.844 8.265 -3.665 1.00 0.33 H new ATOM 0 HB3 ASP A 62 6.093 7.263 -5.081 1.00 0.33 H new ATOM 924 N VAL A 63 2.966 7.115 -4.291 1.00 0.21 N ATOM 925 CA VAL A 63 2.132 5.947 -4.152 1.00 0.25 C ATOM 926 C VAL A 63 0.990 5.938 -5.172 1.00 0.24 C ATOM 927 O VAL A 63 0.516 4.912 -5.530 1.00 0.26 O ATOM 928 CB VAL A 63 1.627 5.788 -2.684 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.344 6.542 -2.383 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.556 4.345 -2.279 1.00 0.73 C ATOM 0 H VAL A 63 3.006 7.682 -3.444 1.00 0.21 H new ATOM 0 HA VAL A 63 2.744 5.072 -4.374 1.00 0.25 H new ATOM 0 HB VAL A 63 2.380 6.269 -2.059 1.00 0.40 H new ATOM 0 HG11 VAL A 63 0.062 6.379 -1.343 1.00 0.51 H new ATOM 0 HG12 VAL A 63 0.499 7.607 -2.554 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.451 6.182 -3.036 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.201 4.273 -1.251 1.00 0.73 H new ATOM 0 HG22 VAL A 63 0.869 3.815 -2.939 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.547 3.897 -2.352 1.00 0.73 H new ATOM 940 N LYS A 64 0.623 7.107 -5.677 1.00 0.29 N ATOM 941 CA LYS A 64 -0.397 7.245 -6.724 1.00 0.37 C ATOM 942 C LYS A 64 -0.082 6.442 -7.952 1.00 0.34 C ATOM 943 O LYS A 64 -0.978 6.010 -8.668 1.00 0.42 O ATOM 944 CB LYS A 64 -0.628 8.700 -7.123 1.00 0.51 C ATOM 945 CG LYS A 64 0.573 9.376 -7.749 1.00 0.58 C ATOM 946 CD LYS A 64 0.262 10.786 -8.218 1.00 0.72 C ATOM 947 CE LYS A 64 -0.213 11.692 -7.082 1.00 0.61 C ATOM 948 NZ LYS A 64 -0.471 13.069 -7.553 1.00 0.87 N ATOM 0 H LYS A 64 1.023 7.995 -5.375 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.311 6.852 -6.279 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -1.461 8.743 -7.825 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.927 9.263 -6.239 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.387 9.408 -7.025 1.00 0.58 H new ATOM 0 HG3 LYS A 64 0.921 8.783 -8.595 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.153 11.218 -8.674 1.00 0.72 H new ATOM 0 HD3 LYS A 64 -0.505 10.747 -8.991 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -1.123 11.281 -6.644 1.00 0.61 H new ATOM 0 HE3 LYS A 64 0.539 11.712 -6.294 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 -0.791 13.654 -6.755 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 0.403 13.470 -7.948 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -1.207 13.052 -8.288 1.00 0.87 H new ATOM 962 N ASN A 65 1.171 6.239 -8.186 1.00 0.30 N ATOM 963 CA ASN A 65 1.585 5.485 -9.329 1.00 0.36 C ATOM 964 C ASN A 65 1.380 4.004 -9.076 1.00 0.34 C ATOM 965 O ASN A 65 1.392 3.202 -9.996 1.00 0.56 O ATOM 966 CB ASN A 65 3.042 5.735 -9.658 1.00 0.49 C ATOM 967 CG ASN A 65 3.394 7.186 -9.956 1.00 0.64 C ATOM 968 OD1 ASN A 65 3.266 7.656 -11.084 1.00 1.09 O ATOM 969 ND2 ASN A 65 3.880 7.890 -8.971 1.00 0.67 N ATOM 0 H ASN A 65 1.931 6.585 -7.601 1.00 0.30 H new ATOM 0 HA ASN A 65 0.978 5.807 -10.175 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.652 5.393 -8.822 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.314 5.126 -10.520 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.165 8.857 -9.127 1.00 0.67 H new ATOM 0 HD22 ASN A 65 3.975 7.474 -8.045 1.00 0.67 H new ATOM 976 N LEU A 66 1.137 3.675 -7.824 1.00 0.22 N ATOM 977 CA LEU A 66 1.021 2.312 -7.348 1.00 0.23 C ATOM 978 C LEU A 66 -0.410 1.967 -7.055 1.00 0.37 C ATOM 979 O LEU A 66 -0.675 1.298 -6.107 1.00 0.89 O ATOM 980 CB LEU A 66 1.791 2.155 -6.068 1.00 0.25 C ATOM 981 CG LEU A 66 3.226 2.612 -6.084 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.805 2.520 -4.702 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.056 1.823 -7.066 1.00 0.31 C ATOM 0 H LEU A 66 1.011 4.369 -7.088 1.00 0.22 H new ATOM 0 HA LEU A 66 1.411 1.656 -8.126 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.267 2.704 -5.286 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.772 1.102 -5.786 1.00 0.25 H new ATOM 0 HG LEU A 66 3.246 3.651 -6.412 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.843 2.852 -4.720 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.233 3.154 -4.025 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.760 1.487 -4.357 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.084 2.184 -7.046 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.037 0.768 -6.793 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.647 1.946 -8.069 1.00 0.31 H new ATOM 995 N LYS A 67 -1.291 2.460 -7.876 1.00 0.26 N ATOM 996 CA LYS A 67 -2.757 2.166 -7.899 1.00 0.30 C ATOM 997 C LYS A 67 -3.184 0.765 -7.329 1.00 0.36 C ATOM 998 O LYS A 67 -4.264 0.634 -6.718 1.00 0.72 O ATOM 999 CB LYS A 67 -3.209 2.265 -9.351 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.348 1.416 -10.279 1.00 1.06 C ATOM 1001 CD LYS A 67 -2.752 1.544 -11.715 1.00 1.55 C ATOM 1002 CE LYS A 67 -1.783 0.798 -12.618 1.00 1.97 C ATOM 1003 NZ LYS A 67 -0.386 1.296 -12.487 1.00 2.81 N ATOM 0 H LYS A 67 -1.024 3.122 -8.605 1.00 0.26 H new ATOM 0 HA LYS A 67 -3.231 2.891 -7.237 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.248 1.946 -9.429 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.170 3.306 -9.672 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -1.304 1.711 -10.171 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.417 0.371 -9.978 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -3.759 1.150 -11.850 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -2.781 2.597 -11.997 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -1.811 -0.265 -12.377 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -2.106 0.898 -13.654 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 0.109 1.185 -13.395 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -0.399 2.301 -12.221 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 0.110 0.750 -11.754 1.00 2.81 H new ATOM 1017 N THR A 68 -2.378 -0.263 -7.538 1.00 0.21 N ATOM 1018 CA THR A 68 -2.726 -1.556 -7.037 1.00 0.19 C ATOM 1019 C THR A 68 -1.878 -1.957 -5.858 1.00 0.18 C ATOM 1020 O THR A 68 -0.874 -1.323 -5.555 1.00 0.25 O ATOM 1021 CB THR A 68 -2.669 -2.669 -8.087 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.343 -2.777 -8.621 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.649 -2.439 -9.201 1.00 0.22 C ATOM 0 H THR A 68 -1.494 -0.217 -8.045 1.00 0.21 H new ATOM 0 HA THR A 68 -3.765 -1.447 -6.725 1.00 0.19 H new ATOM 0 HB THR A 68 -2.941 -3.601 -7.591 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.028 -3.701 -8.531 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.576 -3.252 -9.924 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.660 -2.405 -8.795 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.424 -1.493 -9.694 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.229 -3.061 -5.238 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.456 -3.536 -4.129 1.00 0.14 C ATOM 1033 C VAL A 69 -0.095 -4.000 -4.625 1.00 0.16 C ATOM 1034 O VAL A 69 0.929 -3.707 -4.037 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.134 -4.706 -3.419 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.351 -5.030 -2.186 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.575 -4.390 -3.061 1.00 0.15 C ATOM 0 H VAL A 69 -3.035 -3.636 -5.484 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.357 -2.713 -3.422 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.154 -5.563 -4.092 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.821 -5.864 -1.665 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.333 -5.302 -2.463 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.328 -4.160 -1.530 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.021 -5.248 -2.558 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.604 -3.525 -2.398 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.136 -4.170 -3.969 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.113 -4.688 -5.731 1.00 0.17 N ATOM 1048 CA GLY A 70 1.065 -5.274 -6.303 1.00 0.20 C ATOM 1049 C GLY A 70 1.929 -4.284 -6.977 1.00 0.16 C ATOM 1050 O GLY A 70 3.105 -4.524 -7.133 1.00 0.17 O ATOM 0 H GLY A 70 -0.962 -4.860 -6.270 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.635 -5.772 -5.518 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.772 -6.041 -7.020 1.00 0.20 H new ATOM 1054 N ASP A 71 1.352 -3.171 -7.380 1.00 0.15 N ATOM 1055 CA ASP A 71 2.129 -2.096 -7.976 1.00 0.16 C ATOM 1056 C ASP A 71 3.005 -1.559 -6.878 1.00 0.14 C ATOM 1057 O ASP A 71 4.222 -1.424 -7.022 1.00 0.15 O ATOM 1058 CB ASP A 71 1.213 -0.974 -8.436 1.00 0.21 C ATOM 1059 CG ASP A 71 1.765 -0.168 -9.599 1.00 0.31 C ATOM 1060 OD1 ASP A 71 2.990 0.067 -9.685 1.00 0.46 O ATOM 1061 OD2 ASP A 71 0.962 0.227 -10.483 1.00 0.62 O ATOM 0 H ASP A 71 0.352 -2.984 -7.308 1.00 0.15 H new ATOM 0 HA ASP A 71 2.696 -2.460 -8.833 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.251 -1.398 -8.724 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.027 -0.303 -7.597 1.00 0.21 H new ATOM 1066 N ALA A 72 2.359 -1.332 -5.732 1.00 0.15 N ATOM 1067 CA ALA A 72 3.023 -0.859 -4.540 1.00 0.16 C ATOM 1068 C ALA A 72 4.030 -1.864 -4.103 1.00 0.15 C ATOM 1069 O ALA A 72 5.193 -1.550 -3.953 1.00 0.17 O ATOM 1070 CB ALA A 72 2.019 -0.642 -3.442 1.00 0.21 C ATOM 0 H ALA A 72 1.356 -1.475 -5.616 1.00 0.15 H new ATOM 0 HA ALA A 72 3.520 0.086 -4.759 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.530 -0.285 -2.547 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.286 0.099 -3.761 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.513 -1.582 -3.221 1.00 0.21 H new ATOM 1076 N THR A 73 3.573 -3.085 -3.960 1.00 0.14 N ATOM 1077 CA THR A 73 4.384 -4.202 -3.550 1.00 0.16 C ATOM 1078 C THR A 73 5.618 -4.356 -4.446 1.00 0.18 C ATOM 1079 O THR A 73 6.692 -4.638 -3.959 1.00 0.28 O ATOM 1080 CB THR A 73 3.536 -5.498 -3.563 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.446 -5.357 -2.641 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.351 -6.704 -3.172 1.00 0.19 C ATOM 0 H THR A 73 2.599 -3.334 -4.131 1.00 0.14 H new ATOM 0 HA THR A 73 4.737 -4.015 -2.536 1.00 0.16 H new ATOM 0 HB THR A 73 3.170 -5.648 -4.579 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.706 -4.887 -3.079 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.720 -7.592 -3.193 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.176 -6.828 -3.873 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.747 -6.565 -2.166 1.00 0.19 H new ATOM 1090 N LYS A 74 5.462 -4.080 -5.728 1.00 0.15 N ATOM 1091 CA LYS A 74 6.527 -4.231 -6.686 1.00 0.18 C ATOM 1092 C LYS A 74 7.598 -3.209 -6.371 1.00 0.18 C ATOM 1093 O LYS A 74 8.757 -3.552 -6.175 1.00 0.26 O ATOM 1094 CB LYS A 74 5.982 -4.007 -8.101 1.00 0.23 C ATOM 1095 CG LYS A 74 6.701 -4.778 -9.194 1.00 0.39 C ATOM 1096 CD LYS A 74 6.529 -6.286 -9.011 1.00 1.21 C ATOM 1097 CE LYS A 74 5.052 -6.717 -9.037 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.400 -6.463 -10.336 1.00 2.01 N ATOM 0 H LYS A 74 4.587 -3.744 -6.130 1.00 0.15 H new ATOM 0 HA LYS A 74 6.947 -5.235 -6.632 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.928 -4.283 -8.116 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.037 -2.943 -8.331 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.313 -4.481 -10.168 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.761 -4.526 -9.183 1.00 0.39 H new ATOM 0 HD2 LYS A 74 7.071 -6.809 -9.799 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.976 -6.587 -8.063 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.985 -7.780 -8.805 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.510 -6.185 -8.255 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.418 -6.804 -10.304 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 4.406 -5.442 -10.533 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.916 -6.964 -11.087 1.00 2.01 H new ATOM 1112 N TYR A 75 7.167 -1.963 -6.242 1.00 0.15 N ATOM 1113 CA TYR A 75 8.023 -0.850 -5.930 1.00 0.16 C ATOM 1114 C TYR A 75 8.698 -1.048 -4.568 1.00 0.16 C ATOM 1115 O TYR A 75 9.912 -0.890 -4.425 1.00 0.18 O ATOM 1116 CB TYR A 75 7.162 0.416 -5.921 1.00 0.22 C ATOM 1117 CG TYR A 75 7.892 1.674 -5.561 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.671 2.339 -6.492 1.00 0.49 C ATOM 1119 CD2 TYR A 75 7.792 2.202 -4.297 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.331 3.492 -6.166 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.449 3.356 -3.960 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.252 3.984 -4.898 1.00 0.44 C ATOM 1123 OH TYR A 75 9.889 5.165 -4.562 1.00 0.50 O ATOM 0 H TYR A 75 6.188 -1.702 -6.356 1.00 0.15 H new ATOM 0 HA TYR A 75 8.813 -0.766 -6.676 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.717 0.542 -6.908 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.342 0.275 -5.217 1.00 0.22 H new ATOM 0 HD1 TYR A 75 8.759 1.941 -7.492 1.00 0.49 H new ATOM 0 HD2 TYR A 75 7.186 1.700 -3.557 1.00 0.32 H new ATOM 0 HE1 TYR A 75 9.914 4.011 -6.912 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.342 3.773 -2.970 1.00 0.37 H new ATOM 0 HH TYR A 75 9.726 5.367 -3.617 1.00 0.50 H new ATOM 1133 N ILE A 76 7.901 -1.409 -3.591 1.00 0.16 N ATOM 1134 CA ILE A 76 8.350 -1.600 -2.229 1.00 0.18 C ATOM 1135 C ILE A 76 9.364 -2.755 -2.134 1.00 0.21 C ATOM 1136 O ILE A 76 10.401 -2.610 -1.513 1.00 0.32 O ATOM 1137 CB ILE A 76 7.129 -1.850 -1.281 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.187 -0.643 -1.313 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.580 -2.121 0.148 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.910 -0.812 -0.510 1.00 0.21 C ATOM 0 H ILE A 76 6.904 -1.582 -3.721 1.00 0.16 H new ATOM 0 HA ILE A 76 8.855 -0.689 -1.908 1.00 0.18 H new ATOM 0 HB ILE A 76 6.600 -2.733 -1.639 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.723 0.229 -0.938 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.923 -0.433 -2.349 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.707 -2.290 0.779 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.218 -3.004 0.167 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.138 -1.263 0.523 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.306 0.092 -0.592 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.346 -1.661 -0.897 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.159 -0.989 0.536 1.00 0.21 H new ATOM 1152 N LEU A 77 9.056 -3.879 -2.767 1.00 0.19 N ATOM 1153 CA LEU A 77 9.898 -5.080 -2.722 1.00 0.23 C ATOM 1154 C LEU A 77 11.206 -4.812 -3.473 1.00 0.29 C ATOM 1155 O LEU A 77 12.291 -5.164 -3.021 1.00 0.34 O ATOM 1156 CB LEU A 77 9.129 -6.251 -3.377 1.00 0.23 C ATOM 1157 CG LEU A 77 9.587 -7.695 -3.090 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.551 -8.659 -3.624 1.00 0.92 C ATOM 1159 CD2 LEU A 77 10.921 -8.015 -3.729 1.00 0.87 C ATOM 0 H LEU A 77 8.213 -3.990 -3.330 1.00 0.19 H new ATOM 0 HA LEU A 77 10.135 -5.338 -1.690 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.085 -6.170 -3.075 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.161 -6.103 -4.457 1.00 0.23 H new ATOM 0 HG LEU A 77 9.700 -7.794 -2.010 1.00 0.34 H new ATOM 0 HD11 LEU A 77 8.869 -9.682 -3.424 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.595 -8.474 -3.134 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.441 -8.517 -4.699 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.198 -9.043 -3.497 1.00 0.87 H new ATOM 0 HD22 LEU A 77 10.845 -7.895 -4.810 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.682 -7.338 -3.341 1.00 0.87 H new ATOM 1171 N ASP A 78 11.091 -4.168 -4.609 1.00 0.33 N ATOM 1172 CA ASP A 78 12.247 -3.850 -5.449 1.00 0.41 C ATOM 1173 C ASP A 78 13.159 -2.821 -4.780 1.00 0.45 C ATOM 1174 O ASP A 78 14.364 -2.790 -5.008 1.00 0.53 O ATOM 1175 CB ASP A 78 11.771 -3.338 -6.808 1.00 0.43 C ATOM 1176 CG ASP A 78 12.883 -2.894 -7.716 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.582 -3.762 -8.278 1.00 0.68 O ATOM 1178 OD2 ASP A 78 13.109 -1.673 -7.851 1.00 0.54 O ATOM 0 H ASP A 78 10.200 -3.845 -4.987 1.00 0.33 H new ATOM 0 HA ASP A 78 12.829 -4.761 -5.590 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.204 -4.126 -7.303 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.088 -2.503 -6.652 1.00 0.43 H new ATOM 1183 N HIS A 79 12.578 -1.986 -3.960 1.00 0.41 N ATOM 1184 CA HIS A 79 13.317 -0.955 -3.257 1.00 0.47 C ATOM 1185 C HIS A 79 13.686 -1.332 -1.819 1.00 0.52 C ATOM 1186 O HIS A 79 14.188 -0.485 -1.081 1.00 0.74 O ATOM 1187 CB HIS A 79 12.591 0.383 -3.298 1.00 0.47 C ATOM 1188 CG HIS A 79 12.774 1.152 -4.565 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.718 2.138 -4.704 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.128 1.091 -5.748 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.644 2.648 -5.909 1.00 0.79 C ATOM 1192 NE2 HIS A 79 12.688 2.034 -6.564 1.00 0.67 N ATOM 0 H HIS A 79 11.579 -1.996 -3.756 1.00 0.41 H new ATOM 0 HA HIS A 79 14.259 -0.856 -3.797 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.526 0.208 -3.145 1.00 0.47 H new ATOM 0 HB3 HIS A 79 12.936 0.994 -2.464 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.319 0.422 -6.003 1.00 0.53 H new ATOM 0 HE1 HIS A 79 14.266 3.441 -6.297 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.408 2.228 -7.525 1.00 0.67 H new ATOM 1201 N GLN A 80 13.404 -2.578 -1.425 1.00 0.47 N ATOM 1202 CA GLN A 80 13.713 -3.081 -0.069 1.00 0.52 C ATOM 1203 C GLN A 80 15.172 -2.864 0.300 1.00 0.62 C ATOM 1204 O GLN A 80 16.070 -3.389 -0.378 1.00 0.89 O ATOM 1205 CB GLN A 80 13.380 -4.569 0.035 1.00 0.64 C ATOM 1206 CG GLN A 80 11.905 -4.860 0.072 1.00 0.53 C ATOM 1207 CD GLN A 80 11.270 -4.503 1.384 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.886 -4.611 2.429 1.00 1.07 O ATOM 1209 NE2 GLN A 80 10.074 -4.015 1.340 1.00 0.53 N ATOM 0 H GLN A 80 12.957 -3.269 -2.028 1.00 0.47 H new ATOM 0 HA GLN A 80 13.098 -2.515 0.631 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.823 -5.091 -0.813 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.843 -4.973 0.935 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.411 -4.307 -0.727 1.00 0.53 H new ATOM 0 HG3 GLN A 80 11.744 -5.920 -0.127 1.00 0.53 H new ATOM 0 HE21 GLN A 80 9.587 -3.939 0.447 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.617 -3.706 2.198 1.00 0.53 H new ATOM 1218 N ALA A 81 15.379 -2.090 1.361 1.00 0.73 N ATOM 1219 CA ALA A 81 16.684 -1.739 1.898 1.00 0.89 C ATOM 1220 C ALA A 81 17.490 -0.967 0.872 1.00 1.93 C ATOM 1221 O ALA A 81 18.298 -1.577 0.151 1.00 2.48 O ATOM 1222 CB ALA A 81 17.435 -2.968 2.417 1.00 1.57 C ATOM 1223 OXT ALA A 81 17.293 0.261 0.749 1.00 2.75 O ATOM 0 H ALA A 81 14.611 -1.675 1.889 1.00 0.73 H new ATOM 0 HA ALA A 81 16.532 -1.088 2.759 1.00 0.89 H new ATOM 0 HB1 ALA A 81 18.405 -2.663 2.810 1.00 1.57 H new ATOM 0 HB2 ALA A 81 16.855 -3.441 3.210 1.00 1.57 H new ATOM 0 HB3 ALA A 81 17.580 -3.677 1.602 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.924 9.871 -2.056 1.00 0.86 P HETATM 1231 O26 SXH A 101 -10.063 10.795 -1.767 1.00 1.13 O HETATM 1232 O23 SXH A 101 -8.766 9.402 -3.477 1.00 1.10 O HETATM 1233 O27 SXH A 101 -7.591 10.618 -1.600 1.00 0.87 O HETATM 1234 C28 SXH A 101 -6.281 9.908 -1.601 1.00 0.52 C HETATM 1235 C29 SXH A 101 -5.111 10.855 -1.231 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.908 11.785 -2.405 1.00 1.22 C HETATM 1237 C31 SXH A 101 -5.476 11.674 0.006 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.768 10.020 -0.917 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.992 9.168 0.176 1.00 1.96 O HETATM 1240 C34 SXH A 101 -3.447 9.089 -2.036 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.827 7.913 -1.956 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.765 9.564 -3.035 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.385 8.801 -4.195 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.447 8.951 -5.297 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.669 8.055 -5.144 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.780 8.422 -5.544 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.452 6.906 -4.543 1.00 0.55 N HETATM 1248 C42 SXH A 101 -5.454 5.912 -4.265 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.852 4.656 -3.645 1.00 0.65 C HETATM 1250 S1 SXH A 101 -3.898 3.765 -4.769 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.375 4.397 -4.250 1.00 0.81 C HETATM 1252 O1 SXH A 101 -2.151 5.601 -4.098 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.340 3.367 -3.838 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.894 2.040 -3.384 1.00 0.46 C HETATM 1255 C4 SXH A 101 -0.829 1.191 -2.694 1.00 0.62 C HETATM 1256 C5 SXH A 101 -0.416 1.787 -1.360 1.00 0.60 C HETATM 1257 C6 SXH A 101 0.595 0.920 -0.677 1.00 0.67 C HETATM 0 HO33 SXH A 101 -4.696 8.524 -0.050 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.496 6.703 -4.250 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.480 10.543 -2.994 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.236 4.935 -2.790 1.00 0.65 H new HETATM 0 H42A SXH A 101 -6.201 6.328 -3.589 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.778 9.989 -5.322 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.417 9.142 -4.563 1.00 1.02 H new HETATM 0 H31B SXH A 101 -6.367 12.267 -0.200 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.673 11.003 0.842 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.665 11.202 -3.293 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.822 12.352 -2.582 1.00 1.22 H new HETATM 0 H28A SXH A 101 -6.316 9.080 -0.893 1.00 0.52 H new HETATM 0 H6B SXH A 101 0.168 -0.068 -0.502 1.00 0.67 H new HETATM 0 H6A SXH A 101 1.479 0.827 -1.307 1.00 0.67 H new HETATM 0 H6 SXH A 101 0.875 1.369 0.276 1.00 0.67 H new HETATM 0 H5A SXH A 101 -0.001 2.783 -1.515 1.00 0.60 H new HETATM 0 H5 SXH A 101 -1.292 1.902 -0.722 1.00 0.60 H new HETATM 0 H4A SXH A 101 -1.211 0.182 -2.539 1.00 0.62 H new HETATM 0 H43 SXH A 101 -5.653 4.020 -3.267 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.971 5.649 -5.188 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.044 1.106 -3.341 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.726 2.208 -2.700 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.981 8.742 -6.260 1.00 1.13 H new HETATM 0 H37 SXH A 101 -2.273 7.750 -3.928 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.975 10.748 -0.747 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.649 12.337 0.260 1.00 1.14 H new HETATM 0 H30 SXH A 101 -4.090 12.472 -2.188 1.00 1.22 H new HETATM 0 H3 SXH A 101 -2.292 1.499 -4.242 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.670 3.193 -4.680 1.00 0.61 H new HETATM 0 H28 SXH A 101 -6.102 9.477 -2.586 1.00 0.52 H new HETATM 0 H2 SXH A 101 -0.737 3.785 -3.032 1.00 0.61 H new