USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 458 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 34 TYR OH : rot 180:sc= 0.314 USER MOD Set 1.2: A 72 MET CE :methyl -174:sc= -0.807 (180deg=-0.802) USER MOD Set 2.1: A 49 ASN :FLIP amide:sc= -0.906 F(o=-1.9,f=-1.3) USER MOD Set 2.2: A 56 GLN :FLIP amide:sc= -0.364 F(o=-1.9,f=-1.3) USER MOD Set 3.1: A 23 GLN : amide:sc= -0.116 X(o=-0.7,f=-1.1) USER MOD Set 3.2: A 26 MET CE :methyl 168:sc= -0.588 (180deg=-0.657) USER MOD Single : A 14 TYR OH : rot 0:sc= -0.722 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 20 GLN :FLIP amide:sc= -0.11 F(o=-1.1,f=-0.11) USER MOD Single : A 21 THR OG1 : rot -30:sc= 0.708 USER MOD Single : A 30 MET CE :methyl -134:sc= -2.01 (180deg=-3.03!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -2.05 F(o=-5.1!,f=-2.1) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0.132 K(o=0.13,f=-1.2) USER MOD Single : A 61 SER OG : rot -124:sc= 0.256 USER MOD Single : A 62 THR OG1 : rot 167:sc= 0.653 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 66 TYR OH : rot 30:sc= -0.985 USER MOD Single : A 69 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=-0.44) USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.429 F(o=-1.4,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.332 4.567 -5.531 1.00 0.00 N ATOM 2 CA TYR A 14 -11.379 5.128 -4.552 1.00 0.00 C ATOM 3 C TYR A 14 -9.949 4.642 -4.867 1.00 0.00 C ATOM 4 O TYR A 14 -8.975 5.375 -4.679 1.00 0.00 O ATOM 5 CB TYR A 14 -11.784 4.733 -3.106 1.00 0.00 C ATOM 6 CG TYR A 14 -10.777 5.167 -2.027 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.458 6.514 -1.860 1.00 0.00 C ATOM 8 CD2 TYR A 14 -10.120 4.236 -1.207 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.539 6.920 -0.923 1.00 0.00 C ATOM 10 CE2 TYR A 14 -9.192 4.644 -0.267 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.909 5.987 -0.131 1.00 0.00 C ATOM 12 OH TYR A 14 -7.988 6.404 0.792 1.00 0.00 O ATOM 0 HA TYR A 14 -11.403 6.215 -4.626 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.755 5.174 -2.879 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.907 3.651 -3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.943 7.253 -2.480 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.343 3.185 -1.312 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.311 7.969 -0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.693 3.917 0.356 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.903 7.380 0.752 1.00 0.00 H new ATOM 22 N GLY A 15 -9.857 3.398 -5.355 1.00 0.00 N ATOM 23 CA GLY A 15 -8.598 2.822 -5.807 1.00 0.00 C ATOM 24 C GLY A 15 -8.039 3.518 -7.040 1.00 0.00 C ATOM 25 O GLY A 15 -6.823 3.545 -7.247 1.00 0.00 O ATOM 0 H GLY A 15 -10.655 2.769 -5.445 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.867 2.880 -5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.746 1.765 -6.028 1.00 0.00 H new ATOM 29 N GLU A 16 -8.937 4.059 -7.880 1.00 0.00 N ATOM 30 CA GLU A 16 -8.542 4.890 -9.027 1.00 0.00 C ATOM 31 C GLU A 16 -8.056 6.266 -8.540 1.00 0.00 C ATOM 32 O GLU A 16 -7.097 6.816 -9.085 1.00 0.00 O ATOM 33 CB GLU A 16 -9.703 5.045 -10.037 1.00 0.00 C ATOM 34 CG GLU A 16 -9.301 5.776 -11.337 1.00 0.00 C ATOM 35 CD GLU A 16 -10.451 5.944 -12.340 1.00 0.00 C ATOM 36 OE1 GLU A 16 -11.332 6.793 -12.101 1.00 0.00 O ATOM 37 OE2 GLU A 16 -10.464 5.247 -13.378 1.00 0.00 O ATOM 0 H GLU A 16 -9.945 3.934 -7.785 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.723 4.390 -9.544 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.087 4.057 -10.290 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.517 5.591 -9.560 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -8.909 6.760 -11.082 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.492 5.225 -11.816 1.00 0.00 H new ATOM 44 N TYR A 17 -8.732 6.805 -7.504 1.00 0.00 N ATOM 45 CA TYR A 17 -8.389 8.111 -6.908 1.00 0.00 C ATOM 46 C TYR A 17 -6.973 8.093 -6.303 1.00 0.00 C ATOM 47 O TYR A 17 -6.179 9.002 -6.565 1.00 0.00 O ATOM 48 CB TYR A 17 -9.437 8.511 -5.832 1.00 0.00 C ATOM 49 CG TYR A 17 -8.983 9.657 -4.899 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.848 10.967 -5.370 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.648 9.410 -3.562 1.00 0.00 C ATOM 52 CE1 TYR A 17 -8.404 11.981 -4.541 1.00 0.00 C ATOM 53 CE2 TYR A 17 -8.211 10.420 -2.734 1.00 0.00 C ATOM 54 CZ TYR A 17 -8.090 11.703 -3.224 1.00 0.00 C ATOM 55 OH TYR A 17 -7.648 12.712 -2.396 1.00 0.00 O ATOM 0 H TYR A 17 -9.528 6.348 -7.059 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.404 8.857 -7.703 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.359 8.808 -6.332 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.671 7.636 -5.226 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -9.094 11.190 -6.398 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.734 8.407 -3.172 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.303 12.987 -4.921 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.964 10.208 -1.704 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.472 12.349 -1.503 1.00 0.00 H new ATOM 65 N VAL A 18 -6.669 7.054 -5.503 1.00 0.00 N ATOM 66 CA VAL A 18 -5.333 6.887 -4.899 1.00 0.00 C ATOM 67 C VAL A 18 -4.274 6.723 -6.006 1.00 0.00 C ATOM 68 O VAL A 18 -3.194 7.293 -5.918 1.00 0.00 O ATOM 69 CB VAL A 18 -5.261 5.708 -3.848 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.245 5.938 -2.682 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.485 4.333 -4.494 1.00 0.00 C ATOM 0 H VAL A 18 -7.331 6.317 -5.260 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.122 7.793 -4.331 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.248 5.709 -3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.172 5.111 -1.976 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.997 6.871 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.262 5.995 -3.070 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.426 3.558 -3.730 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.469 4.307 -4.962 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.719 4.157 -5.250 1.00 0.00 H new ATOM 81 N GLN A 19 -4.649 6.015 -7.085 1.00 0.00 N ATOM 82 CA GLN A 19 -3.787 5.786 -8.263 1.00 0.00 C ATOM 83 C GLN A 19 -3.318 7.147 -8.869 1.00 0.00 C ATOM 84 O GLN A 19 -2.222 7.239 -9.420 1.00 0.00 O ATOM 85 CB GLN A 19 -4.568 4.909 -9.306 1.00 0.00 C ATOM 86 CG GLN A 19 -3.731 3.910 -10.142 1.00 0.00 C ATOM 87 CD GLN A 19 -2.766 4.561 -11.131 1.00 0.00 C ATOM 88 OE1 GLN A 19 -1.596 4.802 -10.822 1.00 0.00 O ATOM 89 NE2 GLN A 19 -3.249 4.848 -12.328 1.00 0.00 N ATOM 0 H GLN A 19 -5.568 5.580 -7.167 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.887 5.246 -7.969 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.334 4.347 -8.772 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.085 5.578 -9.994 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.161 3.276 -9.463 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.410 3.259 -10.692 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.222 4.635 -12.550 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.649 5.282 -13.029 1.00 0.00 H new ATOM 98 N GLN A 20 -4.158 8.199 -8.723 1.00 0.00 N ATOM 99 CA GLN A 20 -3.849 9.554 -9.233 1.00 0.00 C ATOM 100 C GLN A 20 -2.871 10.272 -8.275 1.00 0.00 C ATOM 101 O GLN A 20 -1.870 10.856 -8.704 1.00 0.00 O ATOM 102 CB GLN A 20 -5.144 10.426 -9.368 1.00 0.00 C ATOM 103 CG GLN A 20 -6.353 9.736 -10.029 1.00 0.00 C ATOM 104 CD GLN A 20 -6.095 9.206 -11.441 1.00 0.00 C ATOM 105 OE1 GLN A 20 -6.756 8.109 -11.788 1.00 0.00 O flip ATOM 106 NE2 GLN A 20 -5.316 9.771 -12.208 1.00 0.00 N flip ATOM 0 H GLN A 20 -5.061 8.133 -8.253 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.398 9.436 -10.218 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.440 10.760 -8.373 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.900 11.318 -9.944 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.671 8.907 -9.397 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.181 10.443 -10.067 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.825 10.613 -11.907 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.162 9.398 -13.145 1.00 0.00 H new ATOM 115 N THR A 21 -3.190 10.208 -6.967 1.00 0.00 N ATOM 116 CA THR A 21 -2.560 11.059 -5.931 1.00 0.00 C ATOM 117 C THR A 21 -1.390 10.359 -5.178 1.00 0.00 C ATOM 118 O THR A 21 -0.813 10.943 -4.256 1.00 0.00 O ATOM 119 CB THR A 21 -3.666 11.574 -4.932 1.00 0.00 C ATOM 120 OG1 THR A 21 -3.108 12.453 -3.934 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.415 10.423 -4.243 1.00 0.00 C ATOM 0 H THR A 21 -3.891 9.566 -6.597 1.00 0.00 H new ATOM 0 HA THR A 21 -2.103 11.908 -6.439 1.00 0.00 H new ATOM 0 HB THR A 21 -4.383 12.130 -5.537 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.179 12.197 -3.755 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.165 10.831 -3.566 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.904 9.805 -4.996 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.708 9.816 -3.678 1.00 0.00 H new ATOM 129 N LEU A 22 -1.013 9.131 -5.588 1.00 0.00 N ATOM 130 CA LEU A 22 0.106 8.372 -4.956 1.00 0.00 C ATOM 131 C LEU A 22 1.468 8.722 -5.603 1.00 0.00 C ATOM 132 O LEU A 22 1.682 8.479 -6.795 1.00 0.00 O ATOM 133 CB LEU A 22 -0.162 6.819 -5.006 1.00 0.00 C ATOM 134 CG LEU A 22 -0.630 6.151 -3.666 1.00 0.00 C ATOM 135 CD1 LEU A 22 0.468 6.213 -2.600 1.00 0.00 C ATOM 136 CD2 LEU A 22 -1.921 6.786 -3.130 1.00 0.00 C ATOM 0 H LEU A 22 -1.464 8.635 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 22 0.154 8.672 -3.909 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.919 6.627 -5.767 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.752 6.324 -5.334 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.837 5.105 -3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.112 5.742 -1.684 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.353 5.687 -2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.721 7.254 -2.398 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.210 6.294 -2.201 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.754 7.847 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.717 6.669 -3.866 1.00 0.00 H new ATOM 148 N GLN A 23 2.364 9.336 -4.799 1.00 0.00 N ATOM 149 CA GLN A 23 3.776 9.586 -5.171 1.00 0.00 C ATOM 150 C GLN A 23 4.661 8.419 -4.672 1.00 0.00 C ATOM 151 O GLN A 23 4.452 7.943 -3.550 1.00 0.00 O ATOM 152 CB GLN A 23 4.295 10.937 -4.568 1.00 0.00 C ATOM 153 CG GLN A 23 3.813 12.222 -5.287 1.00 0.00 C ATOM 154 CD GLN A 23 2.338 12.560 -5.070 1.00 0.00 C ATOM 155 OE1 GLN A 23 1.988 13.308 -4.157 1.00 0.00 O ATOM 156 NE2 GLN A 23 1.467 11.987 -5.883 1.00 0.00 N ATOM 0 H GLN A 23 2.127 9.675 -3.867 1.00 0.00 H new ATOM 0 HA GLN A 23 3.833 9.655 -6.257 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.987 10.990 -3.524 1.00 0.00 H new ATOM 0 HB3 GLN A 23 5.385 10.924 -4.579 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.418 13.062 -4.946 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.993 12.113 -6.356 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.793 11.373 -6.629 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.469 12.159 -5.764 1.00 0.00 H new ATOM 165 N PRO A 24 5.641 7.916 -5.496 1.00 0.00 N ATOM 166 CA PRO A 24 6.636 6.921 -5.033 1.00 0.00 C ATOM 167 C PRO A 24 7.570 7.518 -3.952 1.00 0.00 C ATOM 168 O PRO A 24 8.623 8.082 -4.262 1.00 0.00 O ATOM 169 CB PRO A 24 7.402 6.512 -6.333 1.00 0.00 C ATOM 170 CG PRO A 24 6.535 7.002 -7.461 1.00 0.00 C ATOM 171 CD PRO A 24 5.839 8.237 -6.934 1.00 0.00 C ATOM 0 HA PRO A 24 6.179 6.058 -4.549 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.392 6.967 -6.369 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.545 5.433 -6.385 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.133 7.235 -8.342 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.812 6.242 -7.758 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.446 9.132 -7.069 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.892 8.415 -7.443 1.00 0.00 H new ATOM 179 N GLY A 25 7.122 7.440 -2.684 1.00 0.00 N ATOM 180 CA GLY A 25 7.897 7.911 -1.529 1.00 0.00 C ATOM 181 C GLY A 25 7.027 8.518 -0.433 1.00 0.00 C ATOM 182 O GLY A 25 7.554 9.046 0.550 1.00 0.00 O ATOM 0 H GLY A 25 6.213 7.049 -2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.464 7.077 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.621 8.654 -1.863 1.00 0.00 H new ATOM 186 N MET A 26 5.688 8.465 -0.603 1.00 0.00 N ATOM 187 CA MET A 26 4.735 8.986 0.402 1.00 0.00 C ATOM 188 C MET A 26 4.256 7.860 1.338 1.00 0.00 C ATOM 189 O MET A 26 4.547 6.684 1.119 1.00 0.00 O ATOM 190 CB MET A 26 3.516 9.692 -0.266 1.00 0.00 C ATOM 191 CG MET A 26 2.604 8.789 -1.101 1.00 0.00 C ATOM 192 SD MET A 26 0.962 9.499 -1.371 1.00 0.00 S ATOM 193 CE MET A 26 1.313 11.194 -1.811 1.00 0.00 C ATOM 0 H MET A 26 5.242 8.066 -1.429 1.00 0.00 H new ATOM 0 HA MET A 26 5.266 9.732 0.994 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.917 10.160 0.515 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.888 10.493 -0.905 1.00 0.00 H new ATOM 0 HG2 MET A 26 3.075 8.599 -2.066 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.500 7.826 -0.602 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.410 11.663 -2.202 1.00 0.00 H new ATOM 0 HE2 MET A 26 1.650 11.737 -0.928 1.00 0.00 H new ATOM 0 HE3 MET A 26 2.093 11.218 -2.572 1.00 0.00 H new ATOM 203 N ARG A 27 3.465 8.250 2.337 1.00 0.00 N ATOM 204 CA ARG A 27 3.043 7.400 3.463 1.00 0.00 C ATOM 205 C ARG A 27 1.624 6.865 3.209 1.00 0.00 C ATOM 206 O ARG A 27 0.704 7.647 2.933 1.00 0.00 O ATOM 207 CB ARG A 27 3.109 8.265 4.755 1.00 0.00 C ATOM 208 CG ARG A 27 2.452 7.687 6.032 1.00 0.00 C ATOM 209 CD ARG A 27 3.163 6.466 6.605 1.00 0.00 C ATOM 210 NE ARG A 27 2.690 6.161 7.972 1.00 0.00 N ATOM 211 CZ ARG A 27 3.469 5.998 9.054 1.00 0.00 C ATOM 212 NH1 ARG A 27 4.792 6.104 8.966 1.00 0.00 N ATOM 213 NH2 ARG A 27 2.909 5.737 10.225 1.00 0.00 N ATOM 0 H ARG A 27 3.085 9.195 2.392 1.00 0.00 H new ATOM 0 HA ARG A 27 3.697 6.535 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.158 8.462 4.975 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.642 9.226 4.541 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.420 8.465 6.794 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.420 7.419 5.806 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.991 5.606 5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.238 6.643 6.621 1.00 0.00 H new ATOM 0 HE ARG A 27 1.683 6.066 8.105 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.228 6.312 8.068 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.370 5.978 9.797 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.895 5.661 10.300 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.492 5.612 11.052 1.00 0.00 H new ATOM 227 N VAL A 28 1.452 5.533 3.328 1.00 0.00 N ATOM 228 CA VAL A 28 0.151 4.856 3.139 1.00 0.00 C ATOM 229 C VAL A 28 -0.298 4.212 4.470 1.00 0.00 C ATOM 230 O VAL A 28 0.476 4.151 5.423 1.00 0.00 O ATOM 231 CB VAL A 28 0.187 3.756 1.994 1.00 0.00 C ATOM 232 CG1 VAL A 28 0.845 4.303 0.702 1.00 0.00 C ATOM 233 CG2 VAL A 28 0.863 2.437 2.462 1.00 0.00 C ATOM 0 H VAL A 28 2.213 4.894 3.558 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.564 5.617 2.826 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.849 3.512 1.761 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.853 3.524 -0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.277 5.160 0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.868 4.611 0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.863 1.717 1.643 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.890 2.642 2.764 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.311 2.025 3.307 1.00 0.00 H new ATOM 243 N ARG A 29 -1.543 3.718 4.494 1.00 0.00 N ATOM 244 CA ARG A 29 -2.211 3.162 5.682 1.00 0.00 C ATOM 245 C ARG A 29 -3.081 1.985 5.196 1.00 0.00 C ATOM 246 O ARG A 29 -3.889 2.158 4.285 1.00 0.00 O ATOM 247 CB ARG A 29 -3.092 4.287 6.336 1.00 0.00 C ATOM 248 CG ARG A 29 -3.547 4.088 7.812 1.00 0.00 C ATOM 249 CD ARG A 29 -4.390 2.829 8.085 1.00 0.00 C ATOM 250 NE ARG A 29 -5.396 3.011 9.149 1.00 0.00 N ATOM 251 CZ ARG A 29 -5.156 3.138 10.468 1.00 0.00 C ATOM 252 NH1 ARG A 29 -3.921 3.187 10.949 1.00 0.00 N ATOM 253 NH2 ARG A 29 -6.177 3.242 11.303 1.00 0.00 N ATOM 0 H ARG A 29 -2.133 3.693 3.662 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.500 2.812 6.430 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.536 5.223 6.280 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.985 4.411 5.724 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.660 4.054 8.445 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.123 4.962 8.117 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.895 2.534 7.165 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.726 2.010 8.361 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.372 3.044 8.856 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.124 3.128 10.315 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.768 3.284 11.953 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.132 3.225 10.945 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.009 3.339 12.304 1.00 0.00 H new ATOM 267 N MET A 30 -2.921 0.802 5.800 1.00 0.00 N ATOM 268 CA MET A 30 -3.754 -0.372 5.472 1.00 0.00 C ATOM 269 C MET A 30 -5.122 -0.248 6.169 1.00 0.00 C ATOM 270 O MET A 30 -5.167 -0.127 7.393 1.00 0.00 O ATOM 271 CB MET A 30 -3.048 -1.674 5.930 1.00 0.00 C ATOM 272 CG MET A 30 -3.605 -2.988 5.339 1.00 0.00 C ATOM 273 SD MET A 30 -2.822 -3.499 3.779 1.00 0.00 S ATOM 274 CE MET A 30 -3.478 -2.352 2.571 1.00 0.00 C ATOM 0 H MET A 30 -2.221 0.627 6.521 1.00 0.00 H new ATOM 0 HA MET A 30 -3.900 -0.412 4.393 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.992 -1.601 5.672 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.107 -1.733 7.017 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.480 -3.784 6.073 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.676 -2.873 5.173 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.793 -2.900 1.683 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.333 -1.826 2.995 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.708 -1.631 2.298 1.00 0.00 H new ATOM 284 N LEU A 31 -6.227 -0.261 5.398 1.00 0.00 N ATOM 285 CA LEU A 31 -7.598 -0.223 5.975 1.00 0.00 C ATOM 286 C LEU A 31 -8.287 -1.610 5.885 1.00 0.00 C ATOM 287 O LEU A 31 -9.496 -1.731 6.126 1.00 0.00 O ATOM 288 CB LEU A 31 -8.434 0.944 5.328 1.00 0.00 C ATOM 289 CG LEU A 31 -8.572 0.988 3.762 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.630 0.000 3.230 1.00 0.00 C ATOM 291 CD2 LEU A 31 -8.869 2.417 3.250 1.00 0.00 C ATOM 0 H LEU A 31 -6.204 -0.297 4.379 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.531 -0.001 7.040 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.439 0.905 5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.991 1.887 5.649 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.604 0.675 3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.683 0.073 2.144 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.354 -1.016 3.512 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.603 0.243 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.957 2.403 2.164 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.803 2.773 3.685 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.057 3.084 3.540 1.00 0.00 H new ATOM 303 N ASP A 32 -7.480 -2.659 5.598 1.00 0.00 N ATOM 304 CA ASP A 32 -7.942 -4.069 5.517 1.00 0.00 C ATOM 305 C ASP A 32 -6.954 -5.021 6.207 1.00 0.00 C ATOM 306 O ASP A 32 -5.876 -4.617 6.636 1.00 0.00 O ATOM 307 CB ASP A 32 -8.176 -4.509 4.036 1.00 0.00 C ATOM 308 CG ASP A 32 -9.594 -4.195 3.537 1.00 0.00 C ATOM 309 OD1 ASP A 32 -10.536 -4.945 3.882 1.00 0.00 O ATOM 310 OD2 ASP A 32 -9.782 -3.207 2.812 1.00 0.00 O ATOM 0 H ASP A 32 -6.482 -2.552 5.415 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.895 -4.125 6.043 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.451 -4.008 3.394 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -7.994 -5.580 3.947 1.00 0.00 H new ATOM 315 N ASP A 33 -7.364 -6.292 6.324 1.00 0.00 N ATOM 316 CA ASP A 33 -6.540 -7.373 6.900 1.00 0.00 C ATOM 317 C ASP A 33 -5.852 -8.173 5.774 1.00 0.00 C ATOM 318 O ASP A 33 -6.446 -8.416 4.718 1.00 0.00 O ATOM 319 CB ASP A 33 -7.415 -8.299 7.793 1.00 0.00 C ATOM 320 CG ASP A 33 -8.596 -8.949 7.043 1.00 0.00 C ATOM 321 OD1 ASP A 33 -9.555 -8.230 6.686 1.00 0.00 O ATOM 322 OD2 ASP A 33 -8.573 -10.173 6.801 1.00 0.00 O ATOM 0 H ASP A 33 -8.286 -6.605 6.019 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.764 -6.935 7.528 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.786 -9.084 8.212 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.803 -7.720 8.631 1.00 0.00 H new ATOM 327 N TYR A 34 -4.591 -8.551 6.011 1.00 0.00 N ATOM 328 CA TYR A 34 -3.725 -9.256 5.037 1.00 0.00 C ATOM 329 C TYR A 34 -2.991 -10.434 5.690 1.00 0.00 C ATOM 330 O TYR A 34 -3.085 -10.650 6.903 1.00 0.00 O ATOM 331 CB TYR A 34 -2.702 -8.273 4.370 1.00 0.00 C ATOM 332 CG TYR A 34 -3.203 -7.684 3.056 1.00 0.00 C ATOM 333 CD1 TYR A 34 -4.030 -6.563 3.027 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.871 -8.284 1.839 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.499 -6.060 1.834 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.345 -7.788 0.648 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.157 -6.676 0.649 1.00 0.00 C ATOM 338 OH TYR A 34 -4.639 -6.188 -0.543 1.00 0.00 O ATOM 0 H TYR A 34 -4.127 -8.375 6.902 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.374 -9.653 4.256 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.483 -7.462 5.064 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.765 -8.801 4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.307 -6.082 3.953 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.230 -9.153 1.834 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.133 -5.186 1.827 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -3.082 -8.268 -0.283 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.302 -6.737 -1.282 1.00 0.00 H new ATOM 348 N GLU A 35 -2.293 -11.194 4.820 1.00 0.00 N ATOM 349 CA GLU A 35 -1.413 -12.331 5.181 1.00 0.00 C ATOM 350 C GLU A 35 -0.472 -11.983 6.360 1.00 0.00 C ATOM 351 O GLU A 35 -0.309 -12.767 7.302 1.00 0.00 O ATOM 352 CB GLU A 35 -0.539 -12.708 3.943 1.00 0.00 C ATOM 353 CG GLU A 35 -1.309 -12.914 2.617 1.00 0.00 C ATOM 354 CD GLU A 35 -2.263 -14.118 2.628 1.00 0.00 C ATOM 355 OE1 GLU A 35 -1.791 -15.261 2.816 1.00 0.00 O ATOM 356 OE2 GLU A 35 -3.490 -13.928 2.458 1.00 0.00 O ATOM 0 H GLU A 35 -2.326 -11.030 3.814 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.049 -13.162 5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.203 -11.924 3.793 1.00 0.00 H new ATOM 0 HB3 GLU A 35 0.006 -13.624 4.171 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.881 -12.013 2.397 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.590 -13.041 1.807 1.00 0.00 H new ATOM 363 N GLU A 36 0.131 -10.779 6.277 1.00 0.00 N ATOM 364 CA GLU A 36 1.193 -10.325 7.200 1.00 0.00 C ATOM 365 C GLU A 36 1.048 -8.826 7.567 1.00 0.00 C ATOM 366 O GLU A 36 1.829 -8.297 8.369 1.00 0.00 O ATOM 367 CB GLU A 36 2.561 -10.627 6.533 1.00 0.00 C ATOM 368 CG GLU A 36 2.735 -10.009 5.126 1.00 0.00 C ATOM 369 CD GLU A 36 3.885 -10.644 4.334 1.00 0.00 C ATOM 370 OE1 GLU A 36 3.826 -11.867 4.076 1.00 0.00 O ATOM 371 OE2 GLU A 36 4.844 -9.943 3.963 1.00 0.00 O ATOM 0 H GLU A 36 -0.106 -10.090 5.563 1.00 0.00 H new ATOM 0 HA GLU A 36 1.112 -10.863 8.145 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.357 -10.257 7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.686 -11.707 6.460 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.807 -10.125 4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.916 -8.939 5.224 1.00 0.00 H new ATOM 378 N ILE A 37 0.036 -8.154 6.984 1.00 0.00 N ATOM 379 CA ILE A 37 -0.312 -6.741 7.284 1.00 0.00 C ATOM 380 C ILE A 37 -1.720 -6.710 7.902 1.00 0.00 C ATOM 381 O ILE A 37 -2.540 -7.568 7.600 1.00 0.00 O ATOM 382 CB ILE A 37 -0.273 -5.796 6.010 1.00 0.00 C ATOM 383 CG1 ILE A 37 1.046 -5.988 5.178 1.00 0.00 C ATOM 384 CG2 ILE A 37 -0.454 -4.309 6.406 1.00 0.00 C ATOM 385 CD1 ILE A 37 0.944 -7.014 4.069 1.00 0.00 C ATOM 0 H ILE A 37 -0.573 -8.577 6.283 1.00 0.00 H new ATOM 0 HA ILE A 37 0.439 -6.357 7.974 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.110 -6.086 5.375 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.330 -5.029 4.744 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.848 -6.282 5.855 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.423 -3.688 5.511 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.415 -4.179 6.904 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.348 -4.012 7.082 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.899 -7.082 3.547 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.693 -7.986 4.494 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.167 -6.714 3.366 1.00 0.00 H new ATOM 397 N SER A 38 -1.983 -5.768 8.808 1.00 0.00 N ATOM 398 CA SER A 38 -3.316 -5.592 9.421 1.00 0.00 C ATOM 399 C SER A 38 -3.765 -4.130 9.272 1.00 0.00 C ATOM 400 O SER A 38 -2.932 -3.243 9.015 1.00 0.00 O ATOM 401 CB SER A 38 -3.263 -5.998 10.909 1.00 0.00 C ATOM 402 OG SER A 38 -2.667 -7.273 11.062 1.00 0.00 O ATOM 0 H SER A 38 -1.286 -5.103 9.142 1.00 0.00 H new ATOM 0 HA SER A 38 -4.039 -6.231 8.913 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.696 -5.257 11.473 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.271 -6.011 11.323 1.00 0.00 H new ATOM 0 HG SER A 38 -2.642 -7.510 12.012 1.00 0.00 H new ATOM 408 N ALA A 39 -5.087 -3.882 9.411 1.00 0.00 N ATOM 409 CA ALA A 39 -5.618 -2.516 9.409 1.00 0.00 C ATOM 410 C ALA A 39 -5.102 -1.782 10.657 1.00 0.00 C ATOM 411 O ALA A 39 -5.454 -2.147 11.788 1.00 0.00 O ATOM 412 CB ALA A 39 -7.156 -2.520 9.360 1.00 0.00 C ATOM 0 H ALA A 39 -5.794 -4.609 9.525 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.274 -1.994 8.516 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.523 -1.494 9.360 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.490 -3.025 8.454 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.546 -3.044 10.232 1.00 0.00 H new ATOM 418 N GLY A 40 -4.264 -0.756 10.436 1.00 0.00 N ATOM 419 CA GLY A 40 -3.573 -0.064 11.518 1.00 0.00 C ATOM 420 C GLY A 40 -2.139 0.274 11.132 1.00 0.00 C ATOM 421 O GLY A 40 -1.767 1.456 11.082 1.00 0.00 O ATOM 0 H GLY A 40 -4.053 -0.391 9.507 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.110 0.851 11.769 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.574 -0.689 12.411 1.00 0.00 H new ATOM 425 N ASP A 41 -1.326 -0.765 10.842 1.00 0.00 N ATOM 426 CA ASP A 41 0.104 -0.576 10.502 1.00 0.00 C ATOM 427 C ASP A 41 0.255 -0.083 9.062 1.00 0.00 C ATOM 428 O ASP A 41 -0.569 -0.385 8.186 1.00 0.00 O ATOM 429 CB ASP A 41 0.966 -1.829 10.803 1.00 0.00 C ATOM 430 CG ASP A 41 0.600 -3.076 9.996 1.00 0.00 C ATOM 431 OD1 ASP A 41 -0.272 -3.857 10.446 1.00 0.00 O ATOM 432 OD2 ASP A 41 1.214 -3.302 8.937 1.00 0.00 O ATOM 0 H ASP A 41 -1.632 -1.738 10.836 1.00 0.00 H new ATOM 0 HA ASP A 41 0.497 0.201 11.158 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.012 -1.586 10.613 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.881 -2.064 11.864 1.00 0.00 H new ATOM 437 N GLU A 42 1.315 0.713 8.848 1.00 0.00 N ATOM 438 CA GLU A 42 1.444 1.605 7.693 1.00 0.00 C ATOM 439 C GLU A 42 2.744 1.363 6.924 1.00 0.00 C ATOM 440 O GLU A 42 3.695 0.759 7.439 1.00 0.00 O ATOM 441 CB GLU A 42 1.343 3.069 8.184 1.00 0.00 C ATOM 442 CG GLU A 42 -0.028 3.414 8.795 1.00 0.00 C ATOM 443 CD GLU A 42 -0.178 4.894 9.167 1.00 0.00 C ATOM 444 OE1 GLU A 42 -0.449 5.714 8.267 1.00 0.00 O ATOM 445 OE2 GLU A 42 -0.003 5.242 10.354 1.00 0.00 O ATOM 0 H GLU A 42 2.113 0.753 9.481 1.00 0.00 H new ATOM 0 HA GLU A 42 0.635 1.397 6.993 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.120 3.250 8.927 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.539 3.740 7.348 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.811 3.145 8.086 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.183 2.806 9.686 1.00 0.00 H new ATOM 452 N GLY A 43 2.750 1.844 5.672 1.00 0.00 N ATOM 453 CA GLY A 43 3.833 1.598 4.730 1.00 0.00 C ATOM 454 C GLY A 43 4.260 2.844 3.986 1.00 0.00 C ATOM 455 O GLY A 43 3.806 3.952 4.300 1.00 0.00 O ATOM 0 H GLY A 43 1.997 2.416 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.689 1.190 5.267 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.518 0.842 4.011 1.00 0.00 H new ATOM 459 N GLU A 44 5.135 2.658 2.986 1.00 0.00 N ATOM 460 CA GLU A 44 5.591 3.731 2.095 1.00 0.00 C ATOM 461 C GLU A 44 5.513 3.233 0.655 1.00 0.00 C ATOM 462 O GLU A 44 5.897 2.096 0.372 1.00 0.00 O ATOM 463 CB GLU A 44 7.044 4.174 2.426 1.00 0.00 C ATOM 464 CG GLU A 44 7.561 5.344 1.560 1.00 0.00 C ATOM 465 CD GLU A 44 8.972 5.823 1.953 1.00 0.00 C ATOM 466 OE1 GLU A 44 9.093 6.703 2.828 1.00 0.00 O ATOM 467 OE2 GLU A 44 9.964 5.316 1.388 1.00 0.00 O ATOM 0 H GLU A 44 5.548 1.750 2.773 1.00 0.00 H new ATOM 0 HA GLU A 44 4.947 4.600 2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.094 4.464 3.476 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.710 3.321 2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.569 5.036 0.514 1.00 0.00 H new ATOM 0 HG3 GLU A 44 6.866 6.180 1.641 1.00 0.00 H new ATOM 474 N PHE A 45 4.999 4.078 -0.241 1.00 0.00 N ATOM 475 CA PHE A 45 4.855 3.760 -1.663 1.00 0.00 C ATOM 476 C PHE A 45 6.237 3.771 -2.326 1.00 0.00 C ATOM 477 O PHE A 45 6.944 4.770 -2.246 1.00 0.00 O ATOM 478 CB PHE A 45 3.892 4.771 -2.318 1.00 0.00 C ATOM 479 CG PHE A 45 3.268 4.291 -3.627 1.00 0.00 C ATOM 480 CD1 PHE A 45 2.307 3.278 -3.612 1.00 0.00 C ATOM 481 CD2 PHE A 45 3.598 4.863 -4.853 1.00 0.00 C ATOM 482 CE1 PHE A 45 1.703 2.858 -4.774 1.00 0.00 C ATOM 483 CE2 PHE A 45 2.996 4.436 -6.018 1.00 0.00 C ATOM 484 CZ PHE A 45 2.047 3.435 -5.976 1.00 0.00 C ATOM 0 H PHE A 45 4.668 5.011 0.003 1.00 0.00 H new ATOM 0 HA PHE A 45 4.430 2.765 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.094 5.003 -1.613 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.432 5.699 -2.506 1.00 0.00 H new ATOM 0 HD1 PHE A 45 2.034 2.818 -2.674 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.335 5.651 -4.892 1.00 0.00 H new ATOM 0 HE1 PHE A 45 0.959 2.076 -4.744 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.267 4.885 -6.962 1.00 0.00 H new ATOM 0 HZ PHE A 45 1.573 3.103 -6.888 1.00 0.00 H new ATOM 494 N ARG A 46 6.640 2.642 -2.926 1.00 0.00 N ATOM 495 CA ARG A 46 7.996 2.495 -3.506 1.00 0.00 C ATOM 496 C ARG A 46 7.912 2.518 -5.038 1.00 0.00 C ATOM 497 O ARG A 46 8.674 3.224 -5.705 1.00 0.00 O ATOM 498 CB ARG A 46 8.662 1.173 -3.020 1.00 0.00 C ATOM 499 CG ARG A 46 8.473 0.852 -1.521 1.00 0.00 C ATOM 500 CD ARG A 46 8.987 1.947 -0.575 1.00 0.00 C ATOM 501 NE ARG A 46 10.452 2.138 -0.652 1.00 0.00 N ATOM 502 CZ ARG A 46 11.263 2.394 0.392 1.00 0.00 C ATOM 503 NH1 ARG A 46 10.793 2.432 1.638 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.551 2.595 0.187 1.00 0.00 N ATOM 0 H ARG A 46 6.052 1.814 -3.026 1.00 0.00 H new ATOM 0 HA ARG A 46 8.612 3.329 -3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.260 0.346 -3.605 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.730 1.224 -3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.413 0.687 -1.327 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.988 -0.081 -1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.491 2.888 -0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.713 1.693 0.449 1.00 0.00 H new ATOM 0 HE ARG A 46 10.884 2.070 -1.573 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.802 2.265 1.815 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.424 2.628 2.415 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.929 2.556 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.169 2.789 0.975 1.00 0.00 H new ATOM 518 N GLN A 47 6.951 1.746 -5.574 1.00 0.00 N ATOM 519 CA GLN A 47 6.717 1.614 -7.023 1.00 0.00 C ATOM 520 C GLN A 47 5.254 1.265 -7.288 1.00 0.00 C ATOM 521 O GLN A 47 4.555 0.756 -6.399 1.00 0.00 O ATOM 522 CB GLN A 47 7.660 0.552 -7.685 1.00 0.00 C ATOM 523 CG GLN A 47 7.469 -0.921 -7.226 1.00 0.00 C ATOM 524 CD GLN A 47 7.925 -1.180 -5.788 1.00 0.00 C ATOM 525 OE1 GLN A 47 7.024 -0.998 -4.829 1.00 0.00 O flip ATOM 526 NE2 GLN A 47 9.077 -1.523 -5.536 1.00 0.00 N flip ATOM 0 H GLN A 47 6.309 1.191 -5.009 1.00 0.00 H new ATOM 0 HA GLN A 47 6.950 2.576 -7.479 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.518 0.595 -8.765 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.692 0.841 -7.487 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.416 -1.187 -7.318 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.023 -1.577 -7.898 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.747 -1.655 -6.294 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.364 -1.676 -4.569 1.00 0.00 H new ATOM 535 N SER A 48 4.813 1.531 -8.525 1.00 0.00 N ATOM 536 CA SER A 48 3.425 1.340 -8.952 1.00 0.00 C ATOM 537 C SER A 48 3.333 0.334 -10.104 1.00 0.00 C ATOM 538 O SER A 48 4.354 -0.110 -10.647 1.00 0.00 O ATOM 539 CB SER A 48 2.836 2.705 -9.381 1.00 0.00 C ATOM 540 OG SER A 48 3.618 3.297 -10.408 1.00 0.00 O ATOM 0 H SER A 48 5.419 1.889 -9.264 1.00 0.00 H new ATOM 0 HA SER A 48 2.851 0.937 -8.117 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.813 2.570 -9.731 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.793 3.373 -8.521 1.00 0.00 H new ATOM 0 HG SER A 48 3.225 4.158 -10.663 1.00 0.00 H new ATOM 546 N ASN A 49 2.086 -0.006 -10.466 1.00 0.00 N ATOM 547 CA ASN A 49 1.774 -0.972 -11.531 1.00 0.00 C ATOM 548 C ASN A 49 0.807 -0.329 -12.537 1.00 0.00 C ATOM 549 O ASN A 49 -0.131 0.372 -12.129 1.00 0.00 O ATOM 550 CB ASN A 49 1.154 -2.247 -10.914 1.00 0.00 C ATOM 551 CG ASN A 49 2.100 -2.990 -9.962 1.00 0.00 C ATOM 552 OD1 ASN A 49 1.547 -3.646 -8.959 1.00 0.00 O flip ATOM 553 ND2 ASN A 49 3.316 -2.977 -10.132 1.00 0.00 N flip ATOM 0 H ASN A 49 1.256 0.387 -10.022 1.00 0.00 H new ATOM 0 HA ASN A 49 2.688 -1.252 -12.054 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.247 -1.975 -10.373 1.00 0.00 H new ATOM 0 HB3 ASN A 49 0.856 -2.921 -11.717 1.00 0.00 H new ATOM 0 HD21 ASN A 49 3.716 -2.461 -10.916 1.00 0.00 H new ATOM 0 HD22 ASN A 49 3.926 -3.482 -9.489 1.00 0.00 H new ATOM 600 N PRO A 53 -3.693 -4.785 -10.013 1.00 0.00 N ATOM 601 CA PRO A 53 -4.328 -4.327 -8.759 1.00 0.00 C ATOM 602 C PRO A 53 -3.498 -4.520 -7.433 1.00 0.00 C ATOM 603 O PRO A 53 -3.556 -3.631 -6.573 1.00 0.00 O ATOM 604 CB PRO A 53 -5.704 -5.060 -8.736 1.00 0.00 C ATOM 605 CG PRO A 53 -5.601 -6.158 -9.756 1.00 0.00 C ATOM 606 CD PRO A 53 -4.608 -5.678 -10.789 1.00 0.00 C ATOM 0 HA PRO A 53 -4.417 -3.241 -8.768 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.915 -5.465 -7.746 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -6.516 -4.375 -8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.266 -7.087 -9.296 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.571 -6.359 -10.211 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.067 -6.509 -11.241 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.101 -5.140 -11.599 1.00 0.00 H new ATOM 614 N PRO A 54 -2.735 -5.650 -7.193 1.00 0.00 N ATOM 615 CA PRO A 54 -1.797 -5.716 -6.050 1.00 0.00 C ATOM 616 C PRO A 54 -0.498 -4.897 -6.301 1.00 0.00 C ATOM 617 O PRO A 54 0.412 -5.343 -7.003 1.00 0.00 O ATOM 618 CB PRO A 54 -1.530 -7.233 -5.909 1.00 0.00 C ATOM 619 CG PRO A 54 -1.663 -7.760 -7.300 1.00 0.00 C ATOM 620 CD PRO A 54 -2.781 -6.952 -7.915 1.00 0.00 C ATOM 0 HA PRO A 54 -2.201 -5.273 -5.140 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.537 -7.426 -5.503 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -2.247 -7.702 -5.235 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.735 -7.640 -7.859 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.899 -8.824 -7.299 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.632 -6.818 -8.986 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.745 -7.444 -7.786 1.00 0.00 H new ATOM 628 N VAL A 55 -0.470 -3.656 -5.771 1.00 0.00 N ATOM 629 CA VAL A 55 0.698 -2.753 -5.842 1.00 0.00 C ATOM 630 C VAL A 55 1.629 -2.940 -4.618 1.00 0.00 C ATOM 631 O VAL A 55 1.187 -3.372 -3.545 1.00 0.00 O ATOM 632 CB VAL A 55 0.233 -1.256 -5.965 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.526 -0.771 -4.703 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.424 -0.332 -6.313 1.00 0.00 C ATOM 0 H VAL A 55 -1.265 -3.249 -5.277 1.00 0.00 H new ATOM 0 HA VAL A 55 1.268 -3.012 -6.735 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.479 -1.204 -6.789 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.826 0.268 -4.836 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.412 -1.388 -4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.126 -0.852 -3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.075 0.697 -6.392 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.178 -0.400 -5.529 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.859 -0.642 -7.263 1.00 0.00 H new ATOM 644 N GLN A 56 2.935 -2.634 -4.802 1.00 0.00 N ATOM 645 CA GLN A 56 3.976 -2.908 -3.800 1.00 0.00 C ATOM 646 C GLN A 56 4.278 -1.659 -2.932 1.00 0.00 C ATOM 647 O GLN A 56 4.522 -0.559 -3.448 1.00 0.00 O ATOM 648 CB GLN A 56 5.263 -3.416 -4.501 1.00 0.00 C ATOM 649 CG GLN A 56 5.216 -4.862 -5.040 1.00 0.00 C ATOM 650 CD GLN A 56 4.314 -5.040 -6.258 1.00 0.00 C ATOM 651 OE1 GLN A 56 3.054 -5.361 -6.030 1.00 0.00 O flip ATOM 652 NE2 GLN A 56 4.745 -4.875 -7.391 1.00 0.00 N flip ATOM 0 H GLN A 56 3.290 -2.191 -5.650 1.00 0.00 H new ATOM 0 HA GLN A 56 3.606 -3.684 -3.130 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.488 -2.747 -5.332 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.091 -3.339 -3.796 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.227 -5.175 -5.300 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.872 -5.524 -4.246 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.724 -4.627 -7.533 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.125 -4.985 -8.194 1.00 0.00 H new ATOM 661 N VAL A 57 4.267 -1.871 -1.608 1.00 0.00 N ATOM 662 CA VAL A 57 4.558 -0.856 -0.565 1.00 0.00 C ATOM 663 C VAL A 57 5.396 -1.512 0.544 1.00 0.00 C ATOM 664 O VAL A 57 5.161 -2.672 0.893 1.00 0.00 O ATOM 665 CB VAL A 57 3.232 -0.249 0.071 1.00 0.00 C ATOM 666 CG1 VAL A 57 2.795 1.061 -0.607 1.00 0.00 C ATOM 667 CG2 VAL A 57 2.087 -1.271 0.019 1.00 0.00 C ATOM 0 H VAL A 57 4.048 -2.785 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 57 5.102 -0.037 -1.035 1.00 0.00 H new ATOM 0 HB VAL A 57 3.465 -0.017 1.110 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.885 1.430 -0.133 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.585 1.805 -0.505 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.604 0.877 -1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.190 -0.835 0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.888 -1.542 -1.018 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.369 -2.163 0.579 1.00 0.00 H new ATOM 677 N PHE A 58 6.361 -0.756 1.081 1.00 0.00 N ATOM 678 CA PHE A 58 7.255 -1.209 2.163 1.00 0.00 C ATOM 679 C PHE A 58 6.530 -1.067 3.507 1.00 0.00 C ATOM 680 O PHE A 58 6.346 0.044 3.997 1.00 0.00 O ATOM 681 CB PHE A 58 8.560 -0.364 2.126 1.00 0.00 C ATOM 682 CG PHE A 58 9.532 -0.553 3.292 1.00 0.00 C ATOM 683 CD1 PHE A 58 10.336 -1.685 3.383 1.00 0.00 C ATOM 684 CD2 PHE A 58 9.660 0.423 4.289 1.00 0.00 C ATOM 685 CE1 PHE A 58 11.232 -1.837 4.424 1.00 0.00 C ATOM 686 CE2 PHE A 58 10.551 0.264 5.329 1.00 0.00 C ATOM 687 CZ PHE A 58 11.339 -0.865 5.397 1.00 0.00 C ATOM 0 H PHE A 58 6.548 0.199 0.776 1.00 0.00 H new ATOM 0 HA PHE A 58 7.522 -2.258 2.031 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.089 -0.594 1.201 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.283 0.689 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.259 -2.455 2.630 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.051 1.314 4.242 1.00 0.00 H new ATOM 0 HE1 PHE A 58 11.851 -2.720 4.476 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.632 1.025 6.091 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.039 -0.988 6.210 1.00 0.00 H new ATOM 697 N TRP A 59 6.132 -2.208 4.078 1.00 0.00 N ATOM 698 CA TRP A 59 5.374 -2.281 5.337 1.00 0.00 C ATOM 699 C TRP A 59 6.308 -2.390 6.533 1.00 0.00 C ATOM 700 O TRP A 59 7.268 -3.166 6.502 1.00 0.00 O ATOM 701 CB TRP A 59 4.400 -3.476 5.311 1.00 0.00 C ATOM 702 CG TRP A 59 3.328 -3.317 4.277 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.246 -3.920 3.056 1.00 0.00 C ATOM 704 CD2 TRP A 59 2.196 -2.451 4.380 1.00 0.00 C ATOM 705 NE1 TRP A 59 2.123 -3.496 2.404 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.462 -2.583 3.200 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.737 -1.576 5.367 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.284 -1.869 2.975 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.573 -0.871 5.148 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.141 -1.016 3.956 1.00 0.00 C ATOM 0 H TRP A 59 6.329 -3.124 3.674 1.00 0.00 H new ATOM 0 HA TRP A 59 4.799 -1.360 5.437 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.958 -4.392 5.114 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.940 -3.588 6.293 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.962 -4.627 2.664 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.822 -3.804 1.479 1.00 0.00 H new ATOM 0 HE3 TRP A 59 2.286 -1.453 6.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.273 -1.986 2.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 0.208 -0.197 5.909 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -1.045 -0.444 3.806 1.00 0.00 H new ATOM 721 N GLN A 60 6.027 -1.584 7.568 1.00 0.00 N ATOM 722 CA GLN A 60 6.768 -1.608 8.836 1.00 0.00 C ATOM 723 C GLN A 60 6.690 -3.001 9.515 1.00 0.00 C ATOM 724 O GLN A 60 7.660 -3.450 10.133 1.00 0.00 O ATOM 725 CB GLN A 60 6.213 -0.512 9.787 1.00 0.00 C ATOM 726 CG GLN A 60 4.735 -0.695 10.203 1.00 0.00 C ATOM 727 CD GLN A 60 4.253 0.337 11.217 1.00 0.00 C ATOM 728 OE1 GLN A 60 3.709 1.385 10.857 1.00 0.00 O ATOM 729 NE2 GLN A 60 4.483 0.058 12.487 1.00 0.00 N ATOM 0 H GLN A 60 5.276 -0.894 7.548 1.00 0.00 H new ATOM 0 HA GLN A 60 7.817 -1.406 8.621 1.00 0.00 H new ATOM 0 HB2 GLN A 60 6.828 -0.488 10.687 1.00 0.00 H new ATOM 0 HB3 GLN A 60 6.321 0.458 9.301 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.107 -0.639 9.314 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.605 -1.692 10.623 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.935 -0.820 12.743 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.208 0.720 13.212 1.00 0.00 H new ATOM 738 N SER A 61 5.525 -3.670 9.367 1.00 0.00 N ATOM 739 CA SER A 61 5.219 -4.941 10.052 1.00 0.00 C ATOM 740 C SER A 61 6.114 -6.098 9.562 1.00 0.00 C ATOM 741 O SER A 61 6.652 -6.866 10.370 1.00 0.00 O ATOM 742 CB SER A 61 3.730 -5.291 9.838 1.00 0.00 C ATOM 743 OG SER A 61 3.402 -5.326 8.451 1.00 0.00 O ATOM 0 H SER A 61 4.769 -3.340 8.766 1.00 0.00 H new ATOM 0 HA SER A 61 5.423 -4.808 11.114 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.513 -6.259 10.290 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.105 -4.555 10.344 1.00 0.00 H new ATOM 0 HG SER A 61 2.655 -4.716 8.276 1.00 0.00 H new ATOM 749 N THR A 62 6.274 -6.203 8.232 1.00 0.00 N ATOM 750 CA THR A 62 7.001 -7.315 7.592 1.00 0.00 C ATOM 751 C THR A 62 8.402 -6.874 7.097 1.00 0.00 C ATOM 752 O THR A 62 9.220 -7.716 6.698 1.00 0.00 O ATOM 753 CB THR A 62 6.137 -7.916 6.431 1.00 0.00 C ATOM 754 OG1 THR A 62 6.788 -9.062 5.865 1.00 0.00 O ATOM 755 CG2 THR A 62 5.832 -6.888 5.324 1.00 0.00 C ATOM 0 H THR A 62 5.904 -5.521 7.570 1.00 0.00 H new ATOM 0 HA THR A 62 7.168 -8.094 8.336 1.00 0.00 H new ATOM 0 HB THR A 62 5.184 -8.213 6.870 1.00 0.00 H new ATOM 0 HG1 THR A 62 6.158 -9.546 5.292 1.00 0.00 H new ATOM 0 HG21 THR A 62 5.231 -7.359 4.546 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.282 -6.048 5.749 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.767 -6.529 4.893 1.00 0.00 H new ATOM 763 N GLY A 63 8.664 -5.549 7.136 1.00 0.00 N ATOM 764 CA GLY A 63 9.981 -4.982 6.799 1.00 0.00 C ATOM 765 C GLY A 63 10.368 -5.122 5.326 1.00 0.00 C ATOM 766 O GLY A 63 11.559 -5.069 4.991 1.00 0.00 O ATOM 0 H GLY A 63 7.971 -4.849 7.401 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.988 -3.925 7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.741 -5.469 7.410 1.00 0.00 H new ATOM 770 N ARG A 64 9.368 -5.306 4.444 1.00 0.00 N ATOM 771 CA ARG A 64 9.591 -5.524 2.998 1.00 0.00 C ATOM 772 C ARG A 64 8.384 -5.015 2.177 1.00 0.00 C ATOM 773 O ARG A 64 7.366 -4.606 2.753 1.00 0.00 O ATOM 774 CB ARG A 64 9.836 -7.040 2.763 1.00 0.00 C ATOM 775 CG ARG A 64 8.630 -7.940 3.132 1.00 0.00 C ATOM 776 CD ARG A 64 9.009 -9.414 3.316 1.00 0.00 C ATOM 777 NE ARG A 64 7.819 -10.286 3.406 1.00 0.00 N ATOM 778 CZ ARG A 64 7.813 -11.621 3.241 1.00 0.00 C ATOM 779 NH1 ARG A 64 8.929 -12.286 2.951 1.00 0.00 N ATOM 780 NH2 ARG A 64 6.670 -12.286 3.354 1.00 0.00 N ATOM 0 H ARG A 64 8.383 -5.308 4.711 1.00 0.00 H new ATOM 0 HA ARG A 64 10.463 -4.961 2.665 1.00 0.00 H new ATOM 0 HB2 ARG A 64 10.086 -7.198 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 64 10.701 -7.352 3.348 1.00 0.00 H new ATOM 0 HG2 ARG A 64 8.178 -7.570 4.052 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.874 -7.861 2.351 1.00 0.00 H new ATOM 0 HD2 ARG A 64 9.631 -9.735 2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 64 9.608 -9.524 4.220 1.00 0.00 H new ATOM 0 HE ARG A 64 6.926 -9.837 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 64 9.811 -11.783 2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 64 8.903 -13.298 2.830 1.00 0.00 H new ATOM 0 HH21 ARG A 64 5.807 -11.785 3.564 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.655 -13.298 3.231 1.00 0.00 H new ATOM 794 N THR A 65 8.494 -5.080 0.832 1.00 0.00 N ATOM 795 CA THR A 65 7.390 -4.729 -0.085 1.00 0.00 C ATOM 796 C THR A 65 6.475 -5.937 -0.287 1.00 0.00 C ATOM 797 O THR A 65 6.950 -7.035 -0.602 1.00 0.00 O ATOM 798 CB THR A 65 7.910 -4.231 -1.487 1.00 0.00 C ATOM 799 OG1 THR A 65 9.056 -4.990 -1.894 1.00 0.00 O ATOM 800 CG2 THR A 65 8.246 -2.737 -1.486 1.00 0.00 C ATOM 0 H THR A 65 9.346 -5.376 0.355 1.00 0.00 H new ATOM 0 HA THR A 65 6.839 -3.910 0.377 1.00 0.00 H new ATOM 0 HB THR A 65 7.100 -4.384 -2.200 1.00 0.00 H new ATOM 0 HG1 THR A 65 9.367 -4.671 -2.767 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.600 -2.443 -2.474 1.00 0.00 H new ATOM 0 HG22 THR A 65 7.354 -2.164 -1.234 1.00 0.00 H new ATOM 0 HG23 THR A 65 9.024 -2.540 -0.749 1.00 0.00 H new ATOM 808 N TYR A 66 5.161 -5.720 -0.112 1.00 0.00 N ATOM 809 CA TYR A 66 4.150 -6.778 -0.282 1.00 0.00 C ATOM 810 C TYR A 66 3.017 -6.287 -1.196 1.00 0.00 C ATOM 811 O TYR A 66 2.798 -5.077 -1.358 1.00 0.00 O ATOM 812 CB TYR A 66 3.595 -7.247 1.097 1.00 0.00 C ATOM 813 CG TYR A 66 2.975 -8.659 1.062 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.790 -9.775 0.882 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.596 -8.880 1.198 1.00 0.00 C ATOM 816 CE1 TYR A 66 3.263 -11.049 0.838 1.00 0.00 C ATOM 817 CE2 TYR A 66 1.072 -10.159 1.161 1.00 0.00 C ATOM 818 CZ TYR A 66 1.911 -11.239 0.979 1.00 0.00 C ATOM 819 OH TYR A 66 1.395 -12.513 0.922 1.00 0.00 O ATOM 0 H TYR A 66 4.771 -4.814 0.149 1.00 0.00 H new ATOM 0 HA TYR A 66 4.625 -7.638 -0.755 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.402 -7.231 1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.842 -6.536 1.438 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.856 -9.640 0.775 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.934 -8.038 1.334 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.915 -11.898 0.692 1.00 0.00 H new ATOM 0 HE2 TYR A 66 0.009 -10.312 1.274 1.00 0.00 H new ATOM 0 HH TYR A 66 2.062 -13.151 1.251 1.00 0.00 H new ATOM 829 N TRP A 67 2.307 -7.264 -1.773 1.00 0.00 N ATOM 830 CA TRP A 67 1.234 -7.054 -2.744 1.00 0.00 C ATOM 831 C TRP A 67 -0.087 -6.705 -2.032 1.00 0.00 C ATOM 832 O TRP A 67 -0.714 -7.581 -1.422 1.00 0.00 O ATOM 833 CB TRP A 67 1.070 -8.352 -3.577 1.00 0.00 C ATOM 834 CG TRP A 67 2.319 -8.778 -4.312 1.00 0.00 C ATOM 835 CD1 TRP A 67 2.750 -8.321 -5.519 1.00 0.00 C ATOM 836 CD2 TRP A 67 3.291 -9.748 -3.886 1.00 0.00 C ATOM 837 NE1 TRP A 67 3.924 -8.933 -5.866 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.275 -9.816 -4.885 1.00 0.00 C ATOM 839 CE3 TRP A 67 3.418 -10.565 -2.760 1.00 0.00 C ATOM 840 CZ2 TRP A 67 5.378 -10.662 -4.793 1.00 0.00 C ATOM 841 CZ3 TRP A 67 4.514 -11.407 -2.667 1.00 0.00 C ATOM 842 CH2 TRP A 67 5.479 -11.451 -3.680 1.00 0.00 C ATOM 0 H TRP A 67 2.470 -8.250 -1.569 1.00 0.00 H new ATOM 0 HA TRP A 67 1.488 -6.219 -3.397 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.759 -9.159 -2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.268 -8.207 -4.301 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.239 -7.581 -6.117 1.00 0.00 H new ATOM 0 HE1 TRP A 67 4.452 -8.758 -6.721 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.675 -10.541 -1.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 6.126 -10.694 -5.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 4.626 -12.040 -1.799 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.320 -12.121 -3.581 1.00 0.00 H new ATOM 853 N VAL A 68 -0.485 -5.417 -2.074 1.00 0.00 N ATOM 854 CA VAL A 68 -1.770 -4.950 -1.507 1.00 0.00 C ATOM 855 C VAL A 68 -2.573 -4.181 -2.567 1.00 0.00 C ATOM 856 O VAL A 68 -2.005 -3.641 -3.507 1.00 0.00 O ATOM 857 CB VAL A 68 -1.580 -4.054 -0.224 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.687 -4.754 0.837 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.049 -2.651 -0.586 1.00 0.00 C ATOM 0 H VAL A 68 0.070 -4.674 -2.499 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.320 -5.840 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.563 -3.919 0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.579 -4.106 1.707 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -1.150 -5.693 1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.296 -4.955 0.410 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -0.930 -2.061 0.323 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.085 -2.745 -1.086 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -1.756 -2.155 -1.251 1.00 0.00 H new ATOM 869 N HIS A 69 -3.896 -4.115 -2.387 1.00 0.00 N ATOM 870 CA HIS A 69 -4.810 -3.510 -3.373 1.00 0.00 C ATOM 871 C HIS A 69 -4.893 -1.973 -3.182 1.00 0.00 C ATOM 872 O HIS A 69 -4.812 -1.482 -2.050 1.00 0.00 O ATOM 873 CB HIS A 69 -6.207 -4.162 -3.260 1.00 0.00 C ATOM 874 CG HIS A 69 -7.170 -3.800 -4.366 1.00 0.00 C ATOM 875 ND1 HIS A 69 -8.499 -3.496 -4.157 1.00 0.00 N ATOM 876 CD2 HIS A 69 -6.987 -3.732 -5.704 1.00 0.00 C ATOM 877 CE1 HIS A 69 -9.081 -3.255 -5.315 1.00 0.00 C ATOM 878 NE2 HIS A 69 -8.185 -3.392 -6.271 1.00 0.00 N ATOM 0 H HIS A 69 -4.367 -4.477 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.420 -3.694 -4.374 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -6.086 -5.245 -3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.649 -3.876 -2.305 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -6.062 -3.913 -6.230 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -10.118 -2.990 -5.456 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.356 -3.266 -7.269 1.00 0.00 H new ATOM 887 N TRP A 70 -5.086 -1.239 -4.304 1.00 0.00 N ATOM 888 CA TRP A 70 -5.146 0.246 -4.323 1.00 0.00 C ATOM 889 C TRP A 70 -6.300 0.773 -3.433 1.00 0.00 C ATOM 890 O TRP A 70 -6.108 1.676 -2.625 1.00 0.00 O ATOM 891 CB TRP A 70 -5.348 0.763 -5.772 1.00 0.00 C ATOM 892 CG TRP A 70 -4.292 0.346 -6.776 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.276 -0.799 -7.518 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.125 1.091 -7.170 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.175 -0.826 -8.335 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.452 0.324 -8.144 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.581 2.324 -6.790 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.270 0.750 -8.746 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.407 2.749 -7.388 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.761 1.962 -8.354 1.00 0.00 C ATOM 0 H TRP A 70 -5.205 -1.660 -5.225 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.199 0.616 -3.930 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.318 0.417 -6.129 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -5.388 1.852 -5.747 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.025 -1.575 -7.469 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -2.933 -1.579 -8.980 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -3.069 2.933 -6.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -0.773 0.149 -9.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -0.982 3.701 -7.107 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.157 2.318 -8.798 1.00 0.00 H new ATOM 911 N HIS A 71 -7.492 0.166 -3.593 1.00 0.00 N ATOM 912 CA HIS A 71 -8.722 0.562 -2.856 1.00 0.00 C ATOM 913 C HIS A 71 -8.591 0.280 -1.349 1.00 0.00 C ATOM 914 O HIS A 71 -9.235 0.926 -0.518 1.00 0.00 O ATOM 915 CB HIS A 71 -9.932 -0.214 -3.434 1.00 0.00 C ATOM 916 CG HIS A 71 -11.266 0.131 -2.819 1.00 0.00 C ATOM 917 ND1 HIS A 71 -12.114 1.154 -3.062 1.00 0.00 N flip ATOM 918 CD2 HIS A 71 -11.862 -0.618 -1.826 1.00 0.00 C flip ATOM 919 CE1 HIS A 71 -13.184 1.010 -2.220 1.00 0.00 C flip ATOM 920 NE2 HIS A 71 -13.009 -0.064 -1.483 1.00 0.00 N flip ATOM 0 H HIS A 71 -7.636 -0.613 -4.235 1.00 0.00 H new ATOM 0 HA HIS A 71 -8.870 1.635 -2.981 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -9.985 -0.028 -4.507 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.755 -1.282 -3.304 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -11.452 -1.520 -1.395 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -14.035 1.673 -2.170 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -13.650 -0.410 -0.769 1.00 0.00 H new ATOM 929 N MET A 72 -7.740 -0.695 -1.025 1.00 0.00 N ATOM 930 CA MET A 72 -7.602 -1.246 0.327 1.00 0.00 C ATOM 931 C MET A 72 -6.457 -0.569 1.103 1.00 0.00 C ATOM 932 O MET A 72 -6.242 -0.874 2.284 1.00 0.00 O ATOM 933 CB MET A 72 -7.433 -2.778 0.193 1.00 0.00 C ATOM 934 CG MET A 72 -8.688 -3.450 -0.413 1.00 0.00 C ATOM 935 SD MET A 72 -8.413 -5.103 -1.077 1.00 0.00 S ATOM 936 CE MET A 72 -7.686 -5.934 0.318 1.00 0.00 C ATOM 0 H MET A 72 -7.117 -1.132 -1.704 1.00 0.00 H new ATOM 0 HA MET A 72 -8.493 -1.041 0.920 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.568 -2.994 -0.434 1.00 0.00 H new ATOM 0 HB3 MET A 72 -7.230 -3.207 1.174 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.460 -3.506 0.355 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.075 -2.814 -1.209 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.366 -6.933 0.021 1.00 0.00 H new ATOM 0 HE2 MET A 72 -6.824 -5.367 0.671 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.421 -6.012 1.119 1.00 0.00 H new ATOM 946 N LEU A 73 -5.737 0.362 0.438 1.00 0.00 N ATOM 947 CA LEU A 73 -4.795 1.282 1.106 1.00 0.00 C ATOM 948 C LEU A 73 -5.371 2.711 1.070 1.00 0.00 C ATOM 949 O LEU A 73 -6.232 3.033 0.234 1.00 0.00 O ATOM 950 CB LEU A 73 -3.352 1.192 0.488 1.00 0.00 C ATOM 951 CG LEU A 73 -3.140 1.636 -1.012 1.00 0.00 C ATOM 952 CD1 LEU A 73 -2.983 3.172 -1.179 1.00 0.00 C ATOM 953 CD2 LEU A 73 -1.936 0.902 -1.649 1.00 0.00 C ATOM 0 H LEU A 73 -5.793 0.495 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.682 0.986 2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -2.689 1.795 1.108 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.018 0.158 0.577 1.00 0.00 H new ATOM 0 HG LEU A 73 -4.051 1.351 -1.539 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -2.841 3.411 -2.233 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -3.880 3.671 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.118 3.513 -0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -1.816 1.229 -2.682 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -1.031 1.133 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.112 -0.173 -1.627 1.00 0.00 H new ATOM 965 N GLU A 74 -4.897 3.539 1.996 1.00 0.00 N ATOM 966 CA GLU A 74 -5.274 4.950 2.138 1.00 0.00 C ATOM 967 C GLU A 74 -4.016 5.751 2.434 1.00 0.00 C ATOM 968 O GLU A 74 -3.210 5.317 3.230 1.00 0.00 O ATOM 969 CB GLU A 74 -6.274 5.129 3.316 1.00 0.00 C ATOM 970 CG GLU A 74 -6.608 6.602 3.647 1.00 0.00 C ATOM 971 CD GLU A 74 -7.552 6.767 4.844 1.00 0.00 C ATOM 972 OE1 GLU A 74 -8.770 6.550 4.688 1.00 0.00 O ATOM 973 OE2 GLU A 74 -7.078 7.110 5.950 1.00 0.00 O ATOM 0 H GLU A 74 -4.216 3.240 2.694 1.00 0.00 H new ATOM 0 HA GLU A 74 -5.748 5.294 1.219 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -7.198 4.604 3.076 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -5.859 4.654 4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -5.681 7.138 3.850 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -7.061 7.068 2.772 1.00 0.00 H new ATOM 980 N ILE A 75 -3.840 6.914 1.811 1.00 0.00 N ATOM 981 CA ILE A 75 -2.776 7.831 2.226 1.00 0.00 C ATOM 982 C ILE A 75 -3.296 8.709 3.375 1.00 0.00 C ATOM 983 O ILE A 75 -4.198 9.535 3.204 1.00 0.00 O ATOM 984 CB ILE A 75 -2.207 8.671 1.023 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.350 9.310 0.157 1.00 0.00 C ATOM 986 CG2 ILE A 75 -1.278 7.776 0.176 1.00 0.00 C ATOM 987 CD1 ILE A 75 -2.879 10.060 -1.080 1.00 0.00 C ATOM 0 H ILE A 75 -4.408 7.242 1.030 1.00 0.00 H new ATOM 0 HA ILE A 75 -1.926 7.252 2.589 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.631 9.506 1.420 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.034 8.520 -0.154 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -3.920 9.996 0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -0.880 8.352 -0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.455 7.418 0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -1.842 6.925 -0.206 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -3.741 10.464 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.221 10.876 -0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -2.337 9.378 -1.735 1.00 0.00 H new