USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 35 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 37 SER OG : rot -24:sc= 0.00642 USER MOD Set 2.1: A 31 TYR OH : rot 180:sc= 0.727 USER MOD Set 2.2: A 33 GLN : amide:sc= 0.791 X(o=1.5,f=1.1) USER MOD Set 3.1: A 10 GLN : amide:sc= -0.0216 X(o=1.1,f=0.88) USER MOD Set 3.2: A 14 THR OG1 : rot 72:sc= 1.09 USER MOD Single : A 7 MET CE :methyl -174:sc= -0.258 (180deg=-0.465) USER MOD Single : A 8 LYS NZ :NH3+ -101:sc= 1.29 (180deg=-0.266) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0896 USER MOD Single : A 20 HIS : no HD1:sc= -0.0736 X(o=-0.074,f=0) USER MOD Single : A 22 SER OG : rot 170:sc= -0.0476 USER MOD Single : A 24 MET CE :methyl -173:sc= 0 (180deg=-0.13) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 53 HIS :FLIP no HE2:sc= -0.808 F(o=-1.6,f=-0.81) USER MOD Single : A 54 TYR OH : rot 30:sc= 0.191 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0752 F(o=-2.9,f=-0.075) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.595 -1.214 -1.230 1.00 32.33 N ATOM 88 CA MET A 7 16.236 -0.762 -0.973 1.00 3.21 C ATOM 89 C MET A 7 15.293 -1.968 -0.951 1.00 21.24 C ATOM 90 O MET A 7 15.638 -3.052 -1.430 1.00 64.23 O ATOM 91 CB MET A 7 15.808 0.190 -2.106 1.00 73.40 C ATOM 92 CG MET A 7 16.677 1.446 -2.219 1.00 63.03 C ATOM 93 SD MET A 7 16.782 2.505 -0.749 1.00 12.32 S ATOM 94 CE MET A 7 15.055 2.562 -0.199 1.00 63.21 C ATOM 0 HA MET A 7 16.193 -0.248 -0.013 1.00 3.21 H new ATOM 0 HB2 MET A 7 15.840 -0.349 -3.053 1.00 73.40 H new ATOM 0 HB3 MET A 7 14.772 0.489 -1.945 1.00 73.40 H new ATOM 0 HG2 MET A 7 17.687 1.137 -2.488 1.00 63.03 H new ATOM 0 HG3 MET A 7 16.298 2.048 -3.045 1.00 63.03 H new ATOM 0 HE1 MET A 7 14.960 3.263 0.630 1.00 63.21 H new ATOM 0 HE2 MET A 7 14.421 2.888 -1.024 1.00 63.21 H new ATOM 0 HE3 MET A 7 14.744 1.570 0.128 1.00 63.21 H new ATOM 102 N LYS A 8 14.054 -1.753 -0.505 1.00 34.11 N ATOM 103 CA LYS A 8 12.916 -2.610 -0.845 1.00 55.51 C ATOM 104 C LYS A 8 12.600 -2.515 -2.348 1.00 42.50 C ATOM 105 O LYS A 8 13.341 -1.901 -3.131 1.00 71.22 O ATOM 106 CB LYS A 8 11.704 -2.257 0.050 1.00 62.12 C ATOM 107 CG LYS A 8 11.920 -2.796 1.467 1.00 62.02 C ATOM 108 CD LYS A 8 10.632 -2.768 2.297 1.00 44.14 C ATOM 109 CE LYS A 8 10.950 -3.257 3.708 1.00 52.54 C ATOM 110 NZ LYS A 8 10.870 -4.732 3.860 1.00 32.33 N ATOM 0 H LYS A 8 13.810 -0.974 0.107 1.00 34.11 H new ATOM 0 HA LYS A 8 13.168 -3.652 -0.647 1.00 55.51 H new ATOM 0 HB2 LYS A 8 11.568 -1.176 0.081 1.00 62.12 H new ATOM 0 HB3 LYS A 8 10.794 -2.681 -0.374 1.00 62.12 H new ATOM 0 HG2 LYS A 8 12.293 -3.819 1.412 1.00 62.02 H new ATOM 0 HG3 LYS A 8 12.686 -2.203 1.967 1.00 62.02 H new ATOM 0 HD2 LYS A 8 10.225 -1.757 2.330 1.00 44.14 H new ATOM 0 HD3 LYS A 8 9.873 -3.402 1.839 1.00 44.14 H new ATOM 0 HE2 LYS A 8 11.952 -2.926 3.981 1.00 52.54 H new ATOM 0 HE3 LYS A 8 10.259 -2.790 4.409 1.00 52.54 H new ATOM 0 HZ1 LYS A 8 9.968 -4.986 4.311 1.00 32.33 H new ATOM 0 HZ2 LYS A 8 10.927 -5.181 2.924 1.00 32.33 H new ATOM 0 HZ3 LYS A 8 11.659 -5.063 4.452 1.00 32.33 H new ATOM 120 N THR A 9 11.537 -3.183 -2.778 1.00 43.30 N ATOM 121 CA THR A 9 11.054 -3.242 -4.150 1.00 10.25 C ATOM 122 C THR A 9 9.547 -3.011 -4.124 1.00 34.34 C ATOM 123 O THR A 9 8.931 -3.143 -3.059 1.00 74.33 O ATOM 124 CB THR A 9 11.401 -4.617 -4.749 1.00 61.10 C ATOM 125 OG1 THR A 9 11.025 -5.667 -3.874 1.00 30.44 O ATOM 126 CG2 THR A 9 12.901 -4.734 -4.985 1.00 44.54 C ATOM 0 H THR A 9 10.956 -3.729 -2.141 1.00 43.30 H new ATOM 0 HA THR A 9 11.523 -2.479 -4.771 1.00 10.25 H new ATOM 0 HB THR A 9 10.855 -4.701 -5.689 1.00 61.10 H new ATOM 0 HG1 THR A 9 11.255 -6.529 -4.280 1.00 30.44 H new ATOM 0 HG21 THR A 9 13.127 -5.712 -5.409 1.00 44.54 H new ATOM 0 HG22 THR A 9 13.222 -3.956 -5.677 1.00 44.54 H new ATOM 0 HG23 THR A 9 13.428 -4.618 -4.038 1.00 44.54 H new ATOM 134 N GLN A 10 8.940 -2.742 -5.286 1.00 51.13 N ATOM 135 CA GLN A 10 7.487 -2.678 -5.397 1.00 65.01 C ATOM 136 C GLN A 10 6.881 -3.967 -4.852 1.00 14.24 C ATOM 137 O GLN A 10 5.888 -3.901 -4.129 1.00 52.31 O ATOM 138 CB GLN A 10 7.054 -2.403 -6.852 1.00 33.44 C ATOM 139 CG GLN A 10 5.538 -2.586 -7.084 1.00 30.13 C ATOM 140 CD GLN A 10 4.836 -1.435 -7.798 1.00 23.42 C ATOM 141 OE1 GLN A 10 5.376 -0.770 -8.674 1.00 44.21 O ATOM 142 NE2 GLN A 10 3.595 -1.167 -7.426 1.00 61.32 N ATOM 0 H GLN A 10 9.437 -2.566 -6.159 1.00 51.13 H new ATOM 0 HA GLN A 10 7.114 -1.846 -4.800 1.00 65.01 H new ATOM 0 HB2 GLN A 10 7.335 -1.385 -7.121 1.00 33.44 H new ATOM 0 HB3 GLN A 10 7.600 -3.071 -7.518 1.00 33.44 H new ATOM 0 HG2 GLN A 10 5.385 -3.497 -7.663 1.00 30.13 H new ATOM 0 HG3 GLN A 10 5.057 -2.738 -6.118 1.00 30.13 H new ATOM 0 HE21 GLN A 10 3.150 -1.724 -6.696 1.00 61.32 H new ATOM 0 HE22 GLN A 10 3.083 -0.404 -7.869 1.00 61.32 H new ATOM 149 N GLU A 11 7.490 -5.110 -5.170 1.00 23.02 N ATOM 150 CA GLU A 11 7.077 -6.406 -4.666 1.00 61.32 C ATOM 151 C GLU A 11 6.896 -6.379 -3.153 1.00 73.11 C ATOM 152 O GLU A 11 5.811 -6.709 -2.678 1.00 31.01 O ATOM 153 CB GLU A 11 8.097 -7.475 -5.083 1.00 33.14 C ATOM 154 CG GLU A 11 7.492 -8.366 -6.169 1.00 62.11 C ATOM 155 CD GLU A 11 8.428 -9.472 -6.661 1.00 44.32 C ATOM 156 OE1 GLU A 11 9.649 -9.212 -6.839 1.00 22.11 O ATOM 157 OE2 GLU A 11 7.894 -10.576 -6.916 1.00 4.31 O ATOM 0 H GLU A 11 8.295 -5.154 -5.795 1.00 23.02 H new ATOM 0 HA GLU A 11 6.110 -6.656 -5.101 1.00 61.32 H new ATOM 0 HB2 GLU A 11 9.006 -7.000 -5.453 1.00 33.14 H new ATOM 0 HB3 GLU A 11 8.380 -8.078 -4.220 1.00 33.14 H new ATOM 0 HG2 GLU A 11 6.579 -8.821 -5.784 1.00 62.11 H new ATOM 0 HG3 GLU A 11 7.205 -7.744 -7.017 1.00 62.11 H new ATOM 162 N GLU A 12 7.931 -5.966 -2.416 1.00 72.22 N ATOM 163 CA GLU A 12 7.882 -5.920 -0.964 1.00 54.13 C ATOM 164 C GLU A 12 6.795 -4.960 -0.509 1.00 42.24 C ATOM 165 O GLU A 12 5.896 -5.376 0.216 1.00 44.10 O ATOM 166 CB GLU A 12 9.226 -5.508 -0.356 1.00 53.41 C ATOM 167 CG GLU A 12 10.305 -6.574 -0.559 1.00 4.14 C ATOM 168 CD GLU A 12 11.460 -6.437 0.446 1.00 35.02 C ATOM 169 OE1 GLU A 12 11.217 -6.314 1.670 1.00 11.25 O ATOM 170 OE2 GLU A 12 12.628 -6.436 0.000 1.00 21.03 O ATOM 0 H GLU A 12 8.819 -5.657 -2.812 1.00 72.22 H new ATOM 0 HA GLU A 12 7.655 -6.927 -0.613 1.00 54.13 H new ATOM 0 HB2 GLU A 12 9.554 -4.571 -0.806 1.00 53.41 H new ATOM 0 HB3 GLU A 12 9.098 -5.322 0.710 1.00 53.41 H new ATOM 0 HG2 GLU A 12 9.858 -7.563 -0.462 1.00 4.14 H new ATOM 0 HG3 GLU A 12 10.698 -6.500 -1.573 1.00 4.14 H new ATOM 175 N LEU A 13 6.853 -3.686 -0.922 1.00 31.05 N ATOM 176 CA LEU A 13 5.924 -2.682 -0.405 1.00 14.32 C ATOM 177 C LEU A 13 4.471 -3.113 -0.648 1.00 44.41 C ATOM 178 O LEU A 13 3.614 -2.921 0.220 1.00 2.31 O ATOM 179 CB LEU A 13 6.181 -1.282 -1.013 1.00 0.42 C ATOM 180 CG LEU A 13 7.354 -0.415 -0.491 1.00 53.10 C ATOM 181 CD1 LEU A 13 7.960 -0.872 0.839 1.00 41.34 C ATOM 182 CD2 LEU A 13 8.480 -0.277 -1.518 1.00 53.24 C ATOM 0 H LEU A 13 7.525 -3.334 -1.603 1.00 31.05 H new ATOM 0 HA LEU A 13 6.096 -2.607 0.669 1.00 14.32 H new ATOM 0 HB2 LEU A 13 6.329 -1.416 -2.085 1.00 0.42 H new ATOM 0 HB3 LEU A 13 5.267 -0.701 -0.887 1.00 0.42 H new ATOM 0 HG LEU A 13 6.883 0.552 -0.315 1.00 53.10 H new ATOM 0 HD11 LEU A 13 8.773 -0.201 1.118 1.00 41.34 H new ATOM 0 HD12 LEU A 13 7.193 -0.855 1.613 1.00 41.34 H new ATOM 0 HD13 LEU A 13 8.346 -1.886 0.734 1.00 41.34 H new ATOM 0 HD21 LEU A 13 9.277 0.340 -1.103 1.00 53.24 H new ATOM 0 HD22 LEU A 13 8.874 -1.264 -1.761 1.00 53.24 H new ATOM 0 HD23 LEU A 13 8.092 0.192 -2.422 1.00 53.24 H new ATOM 193 N THR A 14 4.194 -3.724 -1.798 1.00 41.44 N ATOM 194 CA THR A 14 2.855 -4.131 -2.186 1.00 60.30 C ATOM 195 C THR A 14 2.429 -5.426 -1.480 1.00 22.53 C ATOM 196 O THR A 14 1.249 -5.570 -1.159 1.00 53.10 O ATOM 197 CB THR A 14 2.794 -4.257 -3.719 1.00 13.33 C ATOM 198 OG1 THR A 14 3.352 -3.107 -4.323 1.00 30.45 O ATOM 199 CG2 THR A 14 1.360 -4.384 -4.231 1.00 24.11 C ATOM 0 H THR A 14 4.906 -3.951 -2.492 1.00 41.44 H new ATOM 0 HA THR A 14 2.142 -3.370 -1.869 1.00 60.30 H new ATOM 0 HB THR A 14 3.352 -5.157 -3.978 1.00 13.33 H new ATOM 0 HG1 THR A 14 4.324 -3.110 -4.197 1.00 30.45 H new ATOM 0 HG21 THR A 14 1.368 -4.470 -5.318 1.00 24.11 H new ATOM 0 HG22 THR A 14 0.897 -5.272 -3.800 1.00 24.11 H new ATOM 0 HG23 THR A 14 0.791 -3.501 -3.941 1.00 24.11 H new ATOM 207 N GLU A 15 3.328 -6.377 -1.207 1.00 72.32 N ATOM 208 CA GLU A 15 2.985 -7.565 -0.425 1.00 3.11 C ATOM 209 C GLU A 15 2.776 -7.198 1.046 1.00 40.20 C ATOM 210 O GLU A 15 1.855 -7.723 1.670 1.00 64.31 O ATOM 211 CB GLU A 15 4.070 -8.642 -0.564 1.00 22.43 C ATOM 212 CG GLU A 15 4.016 -9.412 -1.890 1.00 14.05 C ATOM 213 CD GLU A 15 2.689 -10.140 -2.102 1.00 34.41 C ATOM 214 OE1 GLU A 15 2.396 -11.124 -1.386 1.00 32.55 O ATOM 215 OE2 GLU A 15 1.924 -9.752 -3.016 1.00 64.32 O ATOM 0 H GLU A 15 4.299 -6.345 -1.517 1.00 72.32 H new ATOM 0 HA GLU A 15 2.052 -7.971 -0.815 1.00 3.11 H new ATOM 0 HB2 GLU A 15 5.049 -8.172 -0.468 1.00 22.43 H new ATOM 0 HB3 GLU A 15 3.974 -9.349 0.260 1.00 22.43 H new ATOM 0 HG2 GLU A 15 4.179 -8.718 -2.714 1.00 14.05 H new ATOM 0 HG3 GLU A 15 4.830 -10.136 -1.917 1.00 14.05 H new ATOM 220 N ILE A 16 3.583 -6.282 1.589 1.00 44.00 N ATOM 221 CA ILE A 16 3.448 -5.733 2.937 1.00 72.13 C ATOM 222 C ILE A 16 2.046 -5.125 3.080 1.00 24.23 C ATOM 223 O ILE A 16 1.320 -5.423 4.029 1.00 71.10 O ATOM 224 CB ILE A 16 4.590 -4.712 3.192 1.00 24.21 C ATOM 225 CG1 ILE A 16 5.955 -5.418 3.348 1.00 35.13 C ATOM 226 CG2 ILE A 16 4.314 -3.844 4.428 1.00 13.41 C ATOM 227 CD1 ILE A 16 7.159 -4.476 3.197 1.00 42.20 C ATOM 0 H ILE A 16 4.376 -5.890 1.082 1.00 44.00 H new ATOM 0 HA ILE A 16 3.546 -6.508 3.697 1.00 72.13 H new ATOM 0 HB ILE A 16 4.627 -4.064 2.316 1.00 24.21 H new ATOM 0 HG12 ILE A 16 5.998 -5.894 4.328 1.00 35.13 H new ATOM 0 HG13 ILE A 16 6.031 -6.212 2.605 1.00 35.13 H new ATOM 0 HG21 ILE A 16 5.136 -3.143 4.571 1.00 13.41 H new ATOM 0 HG22 ILE A 16 3.386 -3.290 4.284 1.00 13.41 H new ATOM 0 HG23 ILE A 16 4.223 -4.482 5.307 1.00 13.41 H new ATOM 0 HD11 ILE A 16 8.082 -5.043 3.319 1.00 42.20 H new ATOM 0 HD12 ILE A 16 7.142 -4.019 2.207 1.00 42.20 H new ATOM 0 HD13 ILE A 16 7.109 -3.697 3.957 1.00 42.20 H new ATOM 238 N VAL A 17 1.650 -4.263 2.144 1.00 32.23 N ATOM 239 CA VAL A 17 0.344 -3.618 2.162 1.00 61.44 C ATOM 240 C VAL A 17 -0.803 -4.593 1.901 1.00 41.02 C ATOM 241 O VAL A 17 -1.831 -4.507 2.577 1.00 72.52 O ATOM 242 CB VAL A 17 0.387 -2.405 1.218 1.00 3.11 C ATOM 243 CG1 VAL A 17 -1.000 -1.892 0.846 1.00 63.55 C ATOM 244 CG2 VAL A 17 1.124 -1.287 1.969 1.00 34.35 C ATOM 0 H VAL A 17 2.231 -3.993 1.350 1.00 32.23 H new ATOM 0 HA VAL A 17 0.125 -3.251 3.165 1.00 61.44 H new ATOM 0 HB VAL A 17 0.880 -2.702 0.292 1.00 3.11 H new ATOM 0 HG11 VAL A 17 -0.904 -1.036 0.178 1.00 63.55 H new ATOM 0 HG12 VAL A 17 -1.558 -2.683 0.344 1.00 63.55 H new ATOM 0 HG13 VAL A 17 -1.531 -1.590 1.749 1.00 63.55 H new ATOM 0 HG21 VAL A 17 1.181 -0.400 1.337 1.00 34.35 H new ATOM 0 HG22 VAL A 17 0.584 -1.046 2.885 1.00 34.35 H new ATOM 0 HG23 VAL A 17 2.132 -1.619 2.219 1.00 34.35 H new ATOM 254 N ARG A 18 -0.668 -5.521 0.950 1.00 74.11 N ATOM 255 CA ARG A 18 -1.708 -6.514 0.699 1.00 74.23 C ATOM 256 C ARG A 18 -1.990 -7.308 1.964 1.00 1.30 C ATOM 257 O ARG A 18 -3.156 -7.430 2.323 1.00 34.42 O ATOM 258 CB ARG A 18 -1.293 -7.420 -0.461 1.00 41.34 C ATOM 259 CG ARG A 18 -2.354 -8.483 -0.767 1.00 73.34 C ATOM 260 CD ARG A 18 -1.963 -9.343 -1.971 1.00 24.10 C ATOM 261 NE ARG A 18 -2.720 -10.600 -1.943 1.00 41.43 N ATOM 262 CZ ARG A 18 -3.991 -10.749 -2.326 1.00 31.53 C ATOM 263 NH1 ARG A 18 -4.569 -9.880 -3.153 1.00 25.42 N ATOM 264 NH2 ARG A 18 -4.702 -11.760 -1.849 1.00 10.22 N ATOM 0 H ARG A 18 0.149 -5.603 0.345 1.00 74.11 H new ATOM 0 HA ARG A 18 -2.632 -6.011 0.415 1.00 74.23 H new ATOM 0 HB2 ARG A 18 -1.120 -6.814 -1.350 1.00 41.34 H new ATOM 0 HB3 ARG A 18 -0.349 -7.909 -0.220 1.00 41.34 H new ATOM 0 HG2 ARG A 18 -2.493 -9.121 0.106 1.00 73.34 H new ATOM 0 HG3 ARG A 18 -3.310 -7.997 -0.962 1.00 73.34 H new ATOM 0 HD2 ARG A 18 -2.166 -8.805 -2.897 1.00 24.10 H new ATOM 0 HD3 ARG A 18 -0.893 -9.550 -1.951 1.00 24.10 H new ATOM 0 HE ARG A 18 -2.235 -11.430 -1.602 1.00 41.43 H new ATOM 0 HH11 ARG A 18 -4.040 -9.083 -3.506 1.00 25.42 H new ATOM 0 HH12 ARG A 18 -5.541 -10.012 -3.433 1.00 25.42 H new ATOM 0 HH21 ARG A 18 -4.278 -12.417 -1.194 1.00 10.22 H new ATOM 0 HH22 ARG A 18 -5.673 -11.881 -2.136 1.00 10.22 H new ATOM 275 N ASP A 19 -0.945 -7.761 2.658 1.00 24.54 N ATOM 276 CA ASP A 19 -1.048 -8.557 3.890 1.00 44.32 C ATOM 277 C ASP A 19 -1.779 -7.808 5.018 1.00 12.43 C ATOM 278 O ASP A 19 -2.190 -8.402 6.015 1.00 61.35 O ATOM 279 CB ASP A 19 0.367 -8.971 4.322 1.00 14.41 C ATOM 280 CG ASP A 19 0.387 -9.959 5.490 1.00 33.10 C ATOM 281 OD1 ASP A 19 0.168 -11.171 5.250 1.00 20.12 O ATOM 282 OD2 ASP A 19 0.772 -9.569 6.616 1.00 40.32 O ATOM 0 H ASP A 19 0.019 -7.583 2.376 1.00 24.54 H new ATOM 0 HA ASP A 19 -1.650 -9.442 3.684 1.00 44.32 H new ATOM 0 HB2 ASP A 19 0.882 -9.417 3.471 1.00 14.41 H new ATOM 0 HB3 ASP A 19 0.928 -8.079 4.602 1.00 14.41 H new ATOM 286 N HIS A 20 -1.971 -6.491 4.870 1.00 4.33 N ATOM 287 CA HIS A 20 -2.654 -5.627 5.827 1.00 2.40 C ATOM 288 C HIS A 20 -4.076 -5.261 5.388 1.00 32.23 C ATOM 289 O HIS A 20 -4.774 -4.593 6.150 1.00 61.31 O ATOM 290 CB HIS A 20 -1.786 -4.398 6.130 1.00 11.30 C ATOM 291 CG HIS A 20 -0.673 -4.709 7.101 1.00 42.15 C ATOM 292 ND1 HIS A 20 -0.373 -4.007 8.249 1.00 13.02 N ATOM 293 CD2 HIS A 20 0.244 -5.721 6.989 1.00 32.52 C ATOM 294 CE1 HIS A 20 0.689 -4.591 8.823 1.00 71.20 C ATOM 295 NE2 HIS A 20 1.104 -5.633 8.083 1.00 2.14 N ATOM 0 H HIS A 20 -1.641 -5.984 4.049 1.00 4.33 H new ATOM 0 HA HIS A 20 -2.786 -6.184 6.755 1.00 2.40 H new ATOM 0 HB2 HIS A 20 -1.360 -4.019 5.201 1.00 11.30 H new ATOM 0 HB3 HIS A 20 -2.412 -3.606 6.540 1.00 11.30 H new ATOM 0 HD2 HIS A 20 0.292 -6.454 6.197 1.00 32.52 H new ATOM 0 HE1 HIS A 20 1.145 -4.270 9.748 1.00 71.20 H new ATOM 0 HE2 HIS A 20 1.897 -6.243 8.283 1.00 2.14 H new ATOM 302 N PHE A 21 -4.543 -5.709 4.218 1.00 51.21 N ATOM 303 CA PHE A 21 -5.932 -5.617 3.790 1.00 74.24 C ATOM 304 C PHE A 21 -6.564 -6.988 3.511 1.00 60.15 C ATOM 305 O PHE A 21 -7.785 -7.108 3.590 1.00 44.13 O ATOM 306 CB PHE A 21 -6.025 -4.704 2.559 1.00 35.54 C ATOM 307 CG PHE A 21 -7.054 -3.603 2.693 1.00 74.32 C ATOM 308 CD1 PHE A 21 -8.371 -3.884 3.099 1.00 53.32 C ATOM 309 CD2 PHE A 21 -6.678 -2.281 2.426 1.00 11.40 C ATOM 310 CE1 PHE A 21 -9.289 -2.838 3.301 1.00 1.32 C ATOM 311 CE2 PHE A 21 -7.612 -1.241 2.564 1.00 15.32 C ATOM 312 CZ PHE A 21 -8.908 -1.510 3.038 1.00 24.24 C ATOM 0 H PHE A 21 -3.943 -6.158 3.526 1.00 51.21 H new ATOM 0 HA PHE A 21 -6.505 -5.186 4.611 1.00 74.24 H new ATOM 0 HB2 PHE A 21 -5.048 -4.256 2.376 1.00 35.54 H new ATOM 0 HB3 PHE A 21 -6.266 -5.310 1.686 1.00 35.54 H new ATOM 0 HD1 PHE A 21 -8.679 -4.907 3.256 1.00 53.32 H new ATOM 0 HD2 PHE A 21 -5.668 -2.061 2.113 1.00 11.40 H new ATOM 0 HE1 PHE A 21 -10.285 -3.054 3.658 1.00 1.32 H new ATOM 0 HE2 PHE A 21 -7.333 -0.230 2.305 1.00 15.32 H new ATOM 0 HZ PHE A 21 -9.606 -0.702 3.199 1.00 24.24 H new ATOM 321 N SER A 22 -5.781 -8.039 3.254 1.00 63.45 N ATOM 322 CA SER A 22 -6.264 -9.380 2.911 1.00 15.13 C ATOM 323 C SER A 22 -7.090 -10.042 4.025 1.00 55.22 C ATOM 324 O SER A 22 -7.751 -11.056 3.798 1.00 64.33 O ATOM 325 CB SER A 22 -5.051 -10.237 2.535 1.00 4.20 C ATOM 326 OG SER A 22 -4.030 -10.146 3.510 1.00 0.21 O ATOM 0 H SER A 22 -4.763 -7.979 3.280 1.00 63.45 H new ATOM 0 HA SER A 22 -6.952 -9.291 2.070 1.00 15.13 H new ATOM 0 HB2 SER A 22 -5.359 -11.277 2.425 1.00 4.20 H new ATOM 0 HB3 SER A 22 -4.663 -9.916 1.569 1.00 4.20 H new ATOM 0 HG SER A 22 -3.343 -10.821 3.328 1.00 0.21 H new ATOM 331 N ASP A 23 -7.075 -9.462 5.225 1.00 63.11 N ATOM 332 CA ASP A 23 -7.826 -9.906 6.396 1.00 42.03 C ATOM 333 C ASP A 23 -8.751 -8.801 6.922 1.00 23.53 C ATOM 334 O ASP A 23 -9.303 -8.925 8.014 1.00 23.44 O ATOM 335 CB ASP A 23 -6.866 -10.463 7.463 1.00 42.32 C ATOM 336 CG ASP A 23 -6.932 -11.983 7.521 1.00 71.11 C ATOM 337 OD1 ASP A 23 -7.961 -12.511 8.002 1.00 52.45 O ATOM 338 OD2 ASP A 23 -5.991 -12.664 7.054 1.00 31.13 O ATOM 0 H ASP A 23 -6.513 -8.632 5.414 1.00 63.11 H new ATOM 0 HA ASP A 23 -8.486 -10.724 6.107 1.00 42.03 H new ATOM 0 HB2 ASP A 23 -5.847 -10.149 7.239 1.00 42.32 H new ATOM 0 HB3 ASP A 23 -7.121 -10.048 8.438 1.00 42.32 H new ATOM 342 N MET A 24 -8.952 -7.723 6.153 1.00 33.42 N ATOM 343 CA MET A 24 -9.866 -6.632 6.492 1.00 12.42 C ATOM 344 C MET A 24 -11.062 -6.545 5.532 1.00 33.40 C ATOM 345 O MET A 24 -11.881 -5.635 5.692 1.00 21.13 O ATOM 346 CB MET A 24 -9.135 -5.282 6.570 1.00 53.15 C ATOM 347 CG MET A 24 -7.933 -5.253 7.517 1.00 43.42 C ATOM 348 SD MET A 24 -7.438 -3.590 8.075 1.00 54.24 S ATOM 349 CE MET A 24 -7.472 -2.629 6.531 1.00 61.31 C ATOM 0 H MET A 24 -8.474 -7.585 5.263 1.00 33.42 H new ATOM 0 HA MET A 24 -10.261 -6.864 7.481 1.00 12.42 H new ATOM 0 HB2 MET A 24 -8.798 -5.010 5.570 1.00 53.15 H new ATOM 0 HB3 MET A 24 -9.846 -4.518 6.885 1.00 53.15 H new ATOM 0 HG2 MET A 24 -8.163 -5.861 8.392 1.00 43.42 H new ATOM 0 HG3 MET A 24 -7.084 -5.721 7.018 1.00 43.42 H new ATOM 0 HE1 MET A 24 -7.071 -1.632 6.714 1.00 61.31 H new ATOM 0 HE2 MET A 24 -6.867 -3.131 5.776 1.00 61.31 H new ATOM 0 HE3 MET A 24 -8.499 -2.547 6.176 1.00 61.31 H new ATOM 357 N GLY A 25 -11.203 -7.460 4.565 1.00 51.15 N ATOM 358 CA GLY A 25 -12.438 -7.654 3.808 1.00 21.21 C ATOM 359 C GLY A 25 -12.182 -8.170 2.394 1.00 43.45 C ATOM 360 O GLY A 25 -11.139 -8.770 2.122 1.00 32.11 O ATOM 0 H GLY A 25 -10.452 -8.092 4.286 1.00 51.15 H new ATOM 0 HA2 GLY A 25 -13.078 -8.359 4.338 1.00 21.21 H new ATOM 0 HA3 GLY A 25 -12.980 -6.710 3.754 1.00 21.21 H new ATOM 364 N GLU A 26 -13.169 -7.992 1.514 1.00 41.42 N ATOM 365 CA GLU A 26 -13.237 -8.580 0.177 1.00 23.31 C ATOM 366 C GLU A 26 -12.886 -7.519 -0.862 1.00 73.11 C ATOM 367 O GLU A 26 -13.733 -6.751 -1.327 1.00 62.41 O ATOM 368 CB GLU A 26 -14.612 -9.221 -0.043 1.00 4.22 C ATOM 369 CG GLU A 26 -14.654 -10.583 0.668 1.00 45.24 C ATOM 370 CD GLU A 26 -16.066 -11.147 0.843 1.00 34.42 C ATOM 371 OE1 GLU A 26 -16.955 -10.939 -0.017 1.00 62.45 O ATOM 372 OE2 GLU A 26 -16.297 -11.813 1.880 1.00 33.40 O ATOM 0 H GLU A 26 -13.978 -7.408 1.724 1.00 41.42 H new ATOM 0 HA GLU A 26 -12.505 -9.381 0.071 1.00 23.31 H new ATOM 0 HB2 GLU A 26 -15.396 -8.571 0.345 1.00 4.22 H new ATOM 0 HB3 GLU A 26 -14.801 -9.348 -1.109 1.00 4.22 H new ATOM 0 HG2 GLU A 26 -14.056 -11.296 0.101 1.00 45.24 H new ATOM 0 HG3 GLU A 26 -14.188 -10.485 1.649 1.00 45.24 H new ATOM 377 N ILE A 27 -11.595 -7.455 -1.177 1.00 43.21 N ATOM 378 CA ILE A 27 -11.021 -6.555 -2.166 1.00 52.02 C ATOM 379 C ILE A 27 -11.515 -6.992 -3.555 1.00 50.32 C ATOM 380 O ILE A 27 -11.673 -8.181 -3.830 1.00 10.32 O ATOM 381 CB ILE A 27 -9.471 -6.543 -2.077 1.00 61.22 C ATOM 382 CG1 ILE A 27 -8.917 -6.429 -0.632 1.00 54.02 C ATOM 383 CG2 ILE A 27 -8.933 -5.362 -2.909 1.00 61.42 C ATOM 384 CD1 ILE A 27 -7.425 -6.782 -0.530 1.00 40.32 C ATOM 0 H ILE A 27 -10.897 -8.051 -0.733 1.00 43.21 H new ATOM 0 HA ILE A 27 -11.344 -5.532 -1.976 1.00 52.02 H new ATOM 0 HB ILE A 27 -9.133 -7.505 -2.463 1.00 61.22 H new ATOM 0 HG12 ILE A 27 -9.069 -5.412 -0.270 1.00 54.02 H new ATOM 0 HG13 ILE A 27 -9.486 -7.089 0.022 1.00 54.02 H new ATOM 0 HG21 ILE A 27 -7.845 -5.344 -2.854 1.00 61.42 H new ATOM 0 HG22 ILE A 27 -9.242 -5.478 -3.948 1.00 61.42 H new ATOM 0 HG23 ILE A 27 -9.332 -4.427 -2.515 1.00 61.42 H new ATOM 0 HD11 ILE A 27 -7.098 -6.683 0.505 1.00 40.32 H new ATOM 0 HD12 ILE A 27 -7.270 -7.808 -0.863 1.00 40.32 H new ATOM 0 HD13 ILE A 27 -6.847 -6.105 -1.160 1.00 40.32 H new ATOM 395 N ALA A 28 -11.722 -6.018 -4.440 1.00 64.51 N ATOM 396 CA ALA A 28 -12.050 -6.187 -5.849 1.00 34.42 C ATOM 397 C ALA A 28 -10.906 -5.709 -6.737 1.00 42.11 C ATOM 398 O ALA A 28 -10.649 -6.312 -7.777 1.00 25.12 O ATOM 399 CB ALA A 28 -13.302 -5.396 -6.225 1.00 42.43 C ATOM 0 H ALA A 28 -11.661 -5.035 -4.175 1.00 64.51 H new ATOM 0 HA ALA A 28 -12.225 -7.251 -6.005 1.00 34.42 H new ATOM 0 HB1 ALA A 28 -13.521 -5.542 -7.283 1.00 42.43 H new ATOM 0 HB2 ALA A 28 -14.145 -5.744 -5.628 1.00 42.43 H new ATOM 0 HB3 ALA A 28 -13.134 -4.336 -6.033 1.00 42.43 H new ATOM 405 N THR A 29 -10.242 -4.611 -6.375 1.00 42.03 N ATOM 406 CA THR A 29 -9.067 -4.089 -7.056 1.00 33.21 C ATOM 407 C THR A 29 -8.103 -3.616 -5.967 1.00 12.41 C ATOM 408 O THR A 29 -8.319 -2.586 -5.322 1.00 74.32 O ATOM 409 CB THR A 29 -9.473 -2.989 -8.051 1.00 72.12 C ATOM 410 OG1 THR A 29 -10.315 -3.517 -9.066 1.00 2.31 O ATOM 411 CG2 THR A 29 -8.275 -2.336 -8.745 1.00 72.15 C ATOM 0 H THR A 29 -10.520 -4.045 -5.573 1.00 42.03 H new ATOM 0 HA THR A 29 -8.566 -4.845 -7.661 1.00 33.21 H new ATOM 0 HB THR A 29 -9.991 -2.236 -7.457 1.00 72.12 H new ATOM 0 HG1 THR A 29 -10.564 -2.802 -9.689 1.00 2.31 H new ATOM 0 HG21 THR A 29 -8.628 -1.569 -9.434 1.00 72.15 H new ATOM 0 HG22 THR A 29 -7.625 -1.881 -7.998 1.00 72.15 H new ATOM 0 HG23 THR A 29 -7.718 -3.092 -9.298 1.00 72.15 H new ATOM 419 N LEU A 30 -7.068 -4.420 -5.733 1.00 30.43 N ATOM 420 CA LEU A 30 -5.855 -4.073 -5.010 1.00 11.42 C ATOM 421 C LEU A 30 -4.935 -3.461 -6.060 1.00 61.42 C ATOM 422 O LEU A 30 -4.712 -4.110 -7.086 1.00 33.30 O ATOM 423 CB LEU A 30 -5.259 -5.373 -4.433 1.00 32.40 C ATOM 424 CG LEU A 30 -3.986 -5.293 -3.567 1.00 4.44 C ATOM 425 CD1 LEU A 30 -2.686 -5.017 -4.331 1.00 25.23 C ATOM 426 CD2 LEU A 30 -4.107 -4.308 -2.415 1.00 45.34 C ATOM 0 H LEU A 30 -7.057 -5.385 -6.063 1.00 30.43 H new ATOM 0 HA LEU A 30 -6.014 -3.381 -4.183 1.00 11.42 H new ATOM 0 HB2 LEU A 30 -6.034 -5.853 -3.835 1.00 32.40 H new ATOM 0 HB3 LEU A 30 -5.046 -6.037 -5.271 1.00 32.40 H new ATOM 0 HG LEU A 30 -3.911 -6.306 -3.172 1.00 4.44 H new ATOM 0 HD11 LEU A 30 -1.852 -4.980 -3.630 1.00 25.23 H new ATOM 0 HD12 LEU A 30 -2.515 -5.812 -5.057 1.00 25.23 H new ATOM 0 HD13 LEU A 30 -2.765 -4.062 -4.851 1.00 25.23 H new ATOM 0 HD21 LEU A 30 -3.178 -4.299 -1.845 1.00 45.34 H new ATOM 0 HD22 LEU A 30 -4.301 -3.310 -2.808 1.00 45.34 H new ATOM 0 HD23 LEU A 30 -4.929 -4.608 -1.765 1.00 45.34 H new ATOM 437 N TYR A 31 -4.419 -2.241 -5.893 1.00 4.13 N ATOM 438 CA TYR A 31 -3.355 -1.770 -6.761 1.00 4.43 C ATOM 439 C TYR A 31 -2.471 -0.854 -5.947 1.00 10.42 C ATOM 440 O TYR A 31 -2.671 -0.672 -4.744 1.00 10.00 O ATOM 441 CB TYR A 31 -3.907 -1.121 -8.049 1.00 12.32 C ATOM 442 CG TYR A 31 -4.423 0.311 -7.983 1.00 42.34 C ATOM 443 CD1 TYR A 31 -5.236 0.760 -6.926 1.00 24.44 C ATOM 444 CD2 TYR A 31 -4.123 1.194 -9.038 1.00 30.12 C ATOM 445 CE1 TYR A 31 -5.784 2.054 -6.947 1.00 3.44 C ATOM 446 CE2 TYR A 31 -4.631 2.503 -9.047 1.00 1.44 C ATOM 447 CZ TYR A 31 -5.477 2.937 -8.004 1.00 72.15 C ATOM 448 OH TYR A 31 -6.006 4.190 -8.037 1.00 30.12 O ATOM 0 H TYR A 31 -4.718 -1.578 -5.178 1.00 4.13 H new ATOM 0 HA TYR A 31 -2.754 -2.605 -7.121 1.00 4.43 H new ATOM 0 HB2 TYR A 31 -3.118 -1.154 -8.800 1.00 12.32 H new ATOM 0 HB3 TYR A 31 -4.720 -1.749 -8.413 1.00 12.32 H new ATOM 0 HD1 TYR A 31 -5.441 0.105 -6.092 1.00 24.44 H new ATOM 0 HD2 TYR A 31 -3.494 0.860 -9.850 1.00 30.12 H new ATOM 0 HE1 TYR A 31 -6.442 2.373 -6.152 1.00 3.44 H new ATOM 0 HE2 TYR A 31 -4.375 3.177 -9.851 1.00 1.44 H new ATOM 0 HH TYR A 31 -5.686 4.659 -8.835 1.00 30.12 H new ATOM 457 N VAL A 32 -1.481 -0.294 -6.614 1.00 54.44 N ATOM 458 CA VAL A 32 -0.703 0.808 -6.112 1.00 34.41 C ATOM 459 C VAL A 32 -0.871 1.875 -7.172 1.00 33.11 C ATOM 460 O VAL A 32 -0.942 1.567 -8.364 1.00 44.05 O ATOM 461 CB VAL A 32 0.761 0.364 -5.959 1.00 73.14 C ATOM 462 CG1 VAL A 32 1.691 1.427 -5.414 1.00 12.04 C ATOM 463 CG2 VAL A 32 0.895 -0.909 -5.115 1.00 54.00 C ATOM 0 H VAL A 32 -1.193 -0.604 -7.542 1.00 54.44 H new ATOM 0 HA VAL A 32 -1.013 1.169 -5.131 1.00 34.41 H new ATOM 0 HB VAL A 32 1.077 0.161 -6.982 1.00 73.14 H new ATOM 0 HG11 VAL A 32 2.701 1.024 -5.341 1.00 12.04 H new ATOM 0 HG12 VAL A 32 1.691 2.288 -6.083 1.00 12.04 H new ATOM 0 HG13 VAL A 32 1.351 1.736 -4.426 1.00 12.04 H new ATOM 0 HG21 VAL A 32 1.947 -1.184 -5.035 1.00 54.00 H new ATOM 0 HG22 VAL A 32 0.490 -0.730 -4.119 1.00 54.00 H new ATOM 0 HG23 VAL A 32 0.343 -1.720 -5.590 1.00 54.00 H new ATOM 473 N GLN A 33 -0.899 3.128 -6.754 1.00 15.30 N ATOM 474 CA GLN A 33 -0.762 4.270 -7.647 1.00 1.33 C ATOM 475 C GLN A 33 0.575 4.983 -7.415 1.00 21.31 C ATOM 476 O GLN A 33 0.912 5.914 -8.144 1.00 41.11 O ATOM 477 CB GLN A 33 -1.975 5.205 -7.524 1.00 13.23 C ATOM 478 CG GLN A 33 -2.766 5.177 -6.232 1.00 74.41 C ATOM 479 CD GLN A 33 -3.615 6.430 -6.079 1.00 20.41 C ATOM 480 OE1 GLN A 33 -3.168 7.412 -5.506 1.00 52.44 O ATOM 481 NE2 GLN A 33 -4.828 6.436 -6.600 1.00 4.23 N ATOM 0 H GLN A 33 -1.019 3.386 -5.775 1.00 15.30 H new ATOM 0 HA GLN A 33 -0.748 3.917 -8.678 1.00 1.33 H new ATOM 0 HB2 GLN A 33 -1.627 6.226 -7.680 1.00 13.23 H new ATOM 0 HB3 GLN A 33 -2.660 4.973 -8.340 1.00 13.23 H new ATOM 0 HG2 GLN A 33 -3.407 4.296 -6.214 1.00 74.41 H new ATOM 0 HG3 GLN A 33 -2.083 5.092 -5.386 1.00 74.41 H new ATOM 0 HE21 GLN A 33 -5.183 5.606 -7.075 1.00 4.23 H new ATOM 0 HE22 GLN A 33 -5.410 7.271 -6.528 1.00 4.23 H new ATOM 488 N VAL A 34 1.350 4.541 -6.424 1.00 2.43 N ATOM 489 CA VAL A 34 2.489 5.271 -5.884 1.00 61.53 C ATOM 490 C VAL A 34 3.460 4.234 -5.325 1.00 3.43 C ATOM 491 O VAL A 34 3.275 3.727 -4.217 1.00 20.12 O ATOM 492 CB VAL A 34 2.037 6.242 -4.778 1.00 43.12 C ATOM 493 CG1 VAL A 34 3.201 7.113 -4.284 1.00 43.21 C ATOM 494 CG2 VAL A 34 0.833 7.130 -5.144 1.00 54.44 C ATOM 0 H VAL A 34 1.196 3.643 -5.966 1.00 2.43 H new ATOM 0 HA VAL A 34 2.967 5.869 -6.660 1.00 61.53 H new ATOM 0 HB VAL A 34 1.695 5.591 -3.973 1.00 43.12 H new ATOM 0 HG11 VAL A 34 2.846 7.786 -3.504 1.00 43.21 H new ATOM 0 HG12 VAL A 34 3.988 6.475 -3.882 1.00 43.21 H new ATOM 0 HG13 VAL A 34 3.597 7.697 -5.115 1.00 43.21 H new ATOM 0 HG21 VAL A 34 0.590 7.779 -4.302 1.00 54.44 H new ATOM 0 HG22 VAL A 34 1.082 7.740 -6.012 1.00 54.44 H new ATOM 0 HG23 VAL A 34 -0.026 6.501 -5.377 1.00 54.44 H new ATOM 504 N TYR A 35 4.458 3.871 -6.122 1.00 43.40 N ATOM 505 CA TYR A 35 5.568 3.040 -5.693 1.00 44.14 C ATOM 506 C TYR A 35 6.758 3.980 -5.565 1.00 63.30 C ATOM 507 O TYR A 35 7.151 4.561 -6.583 1.00 0.25 O ATOM 508 CB TYR A 35 5.859 1.979 -6.760 1.00 64.04 C ATOM 509 CG TYR A 35 7.237 1.342 -6.654 1.00 65.00 C ATOM 510 CD1 TYR A 35 7.775 0.960 -5.405 1.00 63.23 C ATOM 511 CD2 TYR A 35 8.014 1.191 -7.819 1.00 11.44 C ATOM 512 CE1 TYR A 35 9.054 0.382 -5.332 1.00 70.42 C ATOM 513 CE2 TYR A 35 9.292 0.616 -7.749 1.00 41.53 C ATOM 514 CZ TYR A 35 9.795 0.163 -6.514 1.00 1.54 C ATOM 515 OH TYR A 35 11.003 -0.456 -6.469 1.00 70.23 O ATOM 0 H TYR A 35 4.516 4.153 -7.101 1.00 43.40 H new ATOM 0 HA TYR A 35 5.354 2.526 -4.756 1.00 44.14 H new ATOM 0 HB2 TYR A 35 5.104 1.196 -6.692 1.00 64.04 H new ATOM 0 HB3 TYR A 35 5.758 2.434 -7.745 1.00 64.04 H new ATOM 0 HD1 TYR A 35 7.201 1.113 -4.503 1.00 63.23 H new ATOM 0 HD2 TYR A 35 7.624 1.519 -8.771 1.00 11.44 H new ATOM 0 HE1 TYR A 35 9.469 0.106 -4.374 1.00 70.42 H new ATOM 0 HE2 TYR A 35 9.890 0.521 -8.643 1.00 41.53 H new ATOM 0 HH TYR A 35 11.370 -0.523 -7.375 1.00 70.23 H new ATOM 524 N GLU A 36 7.327 4.164 -4.372 1.00 24.42 N ATOM 525 CA GLU A 36 8.569 4.914 -4.293 1.00 53.14 C ATOM 526 C GLU A 36 9.751 3.984 -4.586 1.00 40.42 C ATOM 527 O GLU A 36 10.210 3.258 -3.713 1.00 12.12 O ATOM 528 CB GLU A 36 8.657 5.652 -2.954 1.00 33.05 C ATOM 529 CG GLU A 36 9.482 6.935 -3.091 1.00 32.21 C ATOM 530 CD GLU A 36 8.740 7.994 -3.907 1.00 64.14 C ATOM 531 OE1 GLU A 36 8.884 7.997 -5.147 1.00 41.14 O ATOM 532 OE2 GLU A 36 7.983 8.800 -3.316 1.00 72.30 O ATOM 0 H GLU A 36 6.962 3.818 -3.485 1.00 24.42 H new ATOM 0 HA GLU A 36 8.600 5.692 -5.056 1.00 53.14 H new ATOM 0 HB2 GLU A 36 7.655 5.895 -2.602 1.00 33.05 H new ATOM 0 HB3 GLU A 36 9.109 5.002 -2.205 1.00 33.05 H new ATOM 0 HG2 GLU A 36 9.709 7.330 -2.101 1.00 32.21 H new ATOM 0 HG3 GLU A 36 10.435 6.707 -3.569 1.00 32.21 H new ATOM 537 N SER A 37 10.250 3.994 -5.822 1.00 60.34 N ATOM 538 CA SER A 37 11.380 3.180 -6.267 1.00 4.11 C ATOM 539 C SER A 37 12.703 3.564 -5.565 1.00 22.14 C ATOM 540 O SER A 37 13.688 2.823 -5.672 1.00 72.42 O ATOM 541 CB SER A 37 11.399 3.255 -7.806 1.00 64.01 C ATOM 542 OG SER A 37 12.352 2.450 -8.485 1.00 31.02 O ATOM 0 H SER A 37 9.869 4.585 -6.561 1.00 60.34 H new ATOM 0 HA SER A 37 11.264 2.137 -5.973 1.00 4.11 H new ATOM 0 HB2 SER A 37 10.408 2.983 -8.169 1.00 64.01 H new ATOM 0 HB3 SER A 37 11.570 4.293 -8.091 1.00 64.01 H new ATOM 0 HG SER A 37 13.101 2.252 -7.884 1.00 31.02 H new ATOM 547 N SER A 38 12.737 4.656 -4.791 1.00 53.30 N ATOM 548 CA SER A 38 13.901 5.091 -4.021 1.00 23.41 C ATOM 549 C SER A 38 13.683 5.140 -2.500 1.00 0.23 C ATOM 550 O SER A 38 14.639 5.451 -1.792 1.00 75.12 O ATOM 551 CB SER A 38 14.391 6.444 -4.550 1.00 54.11 C ATOM 552 OG SER A 38 14.701 6.372 -5.932 1.00 61.30 O ATOM 0 H SER A 38 11.933 5.275 -4.683 1.00 53.30 H new ATOM 0 HA SER A 38 14.666 4.328 -4.166 1.00 23.41 H new ATOM 0 HB2 SER A 38 13.624 7.201 -4.385 1.00 54.11 H new ATOM 0 HB3 SER A 38 15.274 6.758 -3.992 1.00 54.11 H new ATOM 0 HG SER A 38 15.009 7.248 -6.244 1.00 61.30 H new ATOM 557 N LEU A 39 12.493 4.830 -1.961 1.00 63.31 N ATOM 558 CA LEU A 39 12.217 4.824 -0.516 1.00 11.52 C ATOM 559 C LEU A 39 11.334 3.615 -0.190 1.00 24.24 C ATOM 560 O LEU A 39 11.073 2.796 -1.061 1.00 73.23 O ATOM 561 CB LEU A 39 11.547 6.141 -0.077 1.00 32.35 C ATOM 562 CG LEU A 39 12.385 7.418 -0.292 1.00 62.41 C ATOM 563 CD1 LEU A 39 11.547 8.678 -0.054 1.00 53.43 C ATOM 564 CD2 LEU A 39 13.588 7.450 0.655 1.00 24.21 C ATOM 0 H LEU A 39 11.684 4.573 -2.526 1.00 63.31 H new ATOM 0 HA LEU A 39 13.154 4.745 0.036 1.00 11.52 H new ATOM 0 HB2 LEU A 39 10.608 6.249 -0.619 1.00 32.35 H new ATOM 0 HB3 LEU A 39 11.297 6.066 0.981 1.00 32.35 H new ATOM 0 HG LEU A 39 12.730 7.400 -1.326 1.00 62.41 H new ATOM 0 HD11 LEU A 39 12.165 9.562 -0.213 1.00 53.43 H new ATOM 0 HD12 LEU A 39 10.707 8.693 -0.749 1.00 53.43 H new ATOM 0 HD13 LEU A 39 11.172 8.677 0.969 1.00 53.43 H new ATOM 0 HD21 LEU A 39 14.162 8.360 0.483 1.00 24.21 H new ATOM 0 HD22 LEU A 39 13.239 7.431 1.687 1.00 24.21 H new ATOM 0 HD23 LEU A 39 14.220 6.582 0.469 1.00 24.21 H new ATOM 575 N GLU A 40 10.854 3.466 1.043 1.00 75.22 N ATOM 576 CA GLU A 40 9.936 2.412 1.437 1.00 60.31 C ATOM 577 C GLU A 40 8.598 3.090 1.724 1.00 41.21 C ATOM 578 O GLU A 40 8.268 3.408 2.865 1.00 24.13 O ATOM 579 CB GLU A 40 10.476 1.561 2.601 1.00 12.24 C ATOM 580 CG GLU A 40 11.872 0.965 2.374 1.00 1.13 C ATOM 581 CD GLU A 40 13.044 1.842 2.837 1.00 35.34 C ATOM 582 OE1 GLU A 40 12.874 2.854 3.561 1.00 64.20 O ATOM 583 OE2 GLU A 40 14.194 1.443 2.549 1.00 23.32 O ATOM 0 H GLU A 40 11.101 4.092 1.810 1.00 75.22 H new ATOM 0 HA GLU A 40 9.809 1.680 0.639 1.00 60.31 H new ATOM 0 HB2 GLU A 40 10.502 2.177 3.500 1.00 12.24 H new ATOM 0 HB3 GLU A 40 9.776 0.747 2.792 1.00 12.24 H new ATOM 0 HG2 GLU A 40 11.929 0.008 2.893 1.00 1.13 H new ATOM 0 HG3 GLU A 40 11.992 0.759 1.310 1.00 1.13 H new ATOM 588 N SER A 41 7.861 3.392 0.661 1.00 31.31 N ATOM 589 CA SER A 41 6.600 4.120 0.686 1.00 35.32 C ATOM 590 C SER A 41 5.651 3.474 -0.323 1.00 20.43 C ATOM 591 O SER A 41 6.078 3.055 -1.406 1.00 73.01 O ATOM 592 CB SER A 41 6.929 5.576 0.362 1.00 60.43 C ATOM 593 OG SER A 41 5.801 6.408 0.152 1.00 44.53 O ATOM 0 H SER A 41 8.139 3.124 -0.283 1.00 31.31 H new ATOM 0 HA SER A 41 6.099 4.087 1.654 1.00 35.32 H new ATOM 0 HB2 SER A 41 7.521 5.990 1.178 1.00 60.43 H new ATOM 0 HB3 SER A 41 7.554 5.603 -0.531 1.00 60.43 H new ATOM 0 HG SER A 41 6.100 7.320 -0.047 1.00 44.53 H new ATOM 598 N LEU A 42 4.372 3.386 0.058 1.00 40.11 N ATOM 599 CA LEU A 42 3.331 2.679 -0.684 1.00 4.23 C ATOM 600 C LEU A 42 2.021 3.433 -0.540 1.00 63.33 C ATOM 601 O LEU A 42 1.475 3.507 0.566 1.00 41.11 O ATOM 602 CB LEU A 42 3.164 1.250 -0.146 1.00 52.41 C ATOM 603 CG LEU A 42 2.400 0.279 -1.073 1.00 20.11 C ATOM 604 CD1 LEU A 42 0.915 0.601 -1.300 1.00 51.04 C ATOM 605 CD2 LEU A 42 3.058 0.175 -2.443 1.00 12.35 C ATOM 0 H LEU A 42 4.026 3.818 0.915 1.00 40.11 H new ATOM 0 HA LEU A 42 3.616 2.624 -1.735 1.00 4.23 H new ATOM 0 HB2 LEU A 42 4.153 0.836 0.050 1.00 52.41 H new ATOM 0 HB3 LEU A 42 2.643 1.298 0.810 1.00 52.41 H new ATOM 0 HG LEU A 42 2.449 -0.663 -0.526 1.00 20.11 H new ATOM 0 HD11 LEU A 42 0.479 -0.144 -1.965 1.00 51.04 H new ATOM 0 HD12 LEU A 42 0.390 0.587 -0.345 1.00 51.04 H new ATOM 0 HD13 LEU A 42 0.822 1.589 -1.751 1.00 51.04 H new ATOM 0 HD21 LEU A 42 2.492 -0.517 -3.067 1.00 12.35 H new ATOM 0 HD22 LEU A 42 3.075 1.158 -2.914 1.00 12.35 H new ATOM 0 HD23 LEU A 42 4.079 -0.190 -2.330 1.00 12.35 H new ATOM 616 N VAL A 43 1.490 3.981 -1.631 1.00 55.33 N ATOM 617 CA VAL A 43 0.212 4.685 -1.584 1.00 21.14 C ATOM 618 C VAL A 43 -0.667 4.209 -2.747 1.00 61.52 C ATOM 619 O VAL A 43 -0.194 3.854 -3.838 1.00 51.40 O ATOM 620 CB VAL A 43 0.444 6.217 -1.501 1.00 60.30 C ATOM 621 CG1 VAL A 43 -0.855 7.006 -1.299 1.00 15.01 C ATOM 622 CG2 VAL A 43 1.498 6.611 -0.451 1.00 2.43 C ATOM 0 H VAL A 43 1.923 3.951 -2.554 1.00 55.33 H new ATOM 0 HA VAL A 43 -0.344 4.446 -0.677 1.00 21.14 H new ATOM 0 HB VAL A 43 0.844 6.495 -2.476 1.00 60.30 H new ATOM 0 HG11 VAL A 43 -0.630 8.071 -1.248 1.00 15.01 H new ATOM 0 HG12 VAL A 43 -1.529 6.817 -2.134 1.00 15.01 H new ATOM 0 HG13 VAL A 43 -1.331 6.691 -0.370 1.00 15.01 H new ATOM 0 HG21 VAL A 43 1.615 7.695 -0.441 1.00 2.43 H new ATOM 0 HG22 VAL A 43 1.175 6.272 0.533 1.00 2.43 H new ATOM 0 HG23 VAL A 43 2.452 6.146 -0.700 1.00 2.43 H new ATOM 632 N GLY A 44 -1.972 4.170 -2.504 1.00 3.02 N ATOM 633 CA GLY A 44 -2.996 3.832 -3.463 1.00 51.34 C ATOM 634 C GLY A 44 -4.029 2.970 -2.770 1.00 52.01 C ATOM 635 O GLY A 44 -3.790 1.779 -2.556 1.00 15.04 O ATOM 0 H GLY A 44 -2.355 4.386 -1.584 1.00 3.02 H new ATOM 0 HA2 GLY A 44 -3.459 4.736 -3.859 1.00 51.34 H new ATOM 0 HA3 GLY A 44 -2.563 3.299 -4.309 1.00 51.34 H new ATOM 639 N GLY A 45 -5.160 3.595 -2.437 1.00 4.22 N ATOM 640 CA GLY A 45 -6.398 2.957 -2.047 1.00 11.34 C ATOM 641 C GLY A 45 -6.825 1.772 -2.901 1.00 72.24 C ATOM 642 O GLY A 45 -6.242 1.426 -3.929 1.00 61.23 O ATOM 0 H GLY A 45 -5.230 4.613 -2.435 1.00 4.22 H new ATOM 0 HA2 GLY A 45 -6.303 2.622 -1.014 1.00 11.34 H new ATOM 0 HA3 GLY A 45 -7.193 3.703 -2.069 1.00 11.34 H new ATOM 646 N VAL A 46 -7.894 1.140 -2.451 1.00 61.23 N ATOM 647 CA VAL A 46 -8.390 -0.123 -2.947 1.00 23.50 C ATOM 648 C VAL A 46 -9.909 -0.092 -2.988 1.00 73.44 C ATOM 649 O VAL A 46 -10.561 0.671 -2.275 1.00 21.31 O ATOM 650 CB VAL A 46 -7.862 -1.270 -2.058 1.00 11.42 C ATOM 651 CG1 VAL A 46 -6.373 -1.543 -2.277 1.00 42.41 C ATOM 652 CG2 VAL A 46 -8.029 -0.973 -0.565 1.00 35.54 C ATOM 0 H VAL A 46 -8.465 1.515 -1.693 1.00 61.23 H new ATOM 0 HA VAL A 46 -8.032 -0.296 -3.962 1.00 23.50 H new ATOM 0 HB VAL A 46 -8.458 -2.135 -2.350 1.00 11.42 H new ATOM 0 HG11 VAL A 46 -6.053 -2.358 -1.628 1.00 42.41 H new ATOM 0 HG12 VAL A 46 -6.203 -1.820 -3.317 1.00 42.41 H new ATOM 0 HG13 VAL A 46 -5.800 -0.646 -2.042 1.00 42.41 H new ATOM 0 HG21 VAL A 46 -7.643 -1.809 0.018 1.00 35.54 H new ATOM 0 HG22 VAL A 46 -7.478 -0.068 -0.310 1.00 35.54 H new ATOM 0 HG23 VAL A 46 -9.086 -0.830 -0.338 1.00 35.54 H new ATOM 662 N ILE A 47 -10.470 -0.919 -3.860 1.00 0.40 N ATOM 663 CA ILE A 47 -11.889 -0.966 -4.158 1.00 35.24 C ATOM 664 C ILE A 47 -12.330 -2.353 -3.709 1.00 5.42 C ATOM 665 O ILE A 47 -11.679 -3.325 -4.100 1.00 53.44 O ATOM 666 CB ILE A 47 -12.097 -0.692 -5.669 1.00 74.15 C ATOM 667 CG1 ILE A 47 -11.461 0.652 -6.109 1.00 61.33 C ATOM 668 CG2 ILE A 47 -13.588 -0.674 -6.020 1.00 62.24 C ATOM 669 CD1 ILE A 47 -10.104 0.513 -6.803 1.00 64.33 C ATOM 0 H ILE A 47 -9.928 -1.597 -4.396 1.00 0.40 H new ATOM 0 HA ILE A 47 -12.486 -0.211 -3.647 1.00 35.24 H new ATOM 0 HB ILE A 47 -11.601 -1.503 -6.203 1.00 74.15 H new ATOM 0 HG12 ILE A 47 -12.149 1.162 -6.783 1.00 61.33 H new ATOM 0 HG13 ILE A 47 -11.343 1.288 -5.232 1.00 61.33 H new ATOM 0 HG21 ILE A 47 -13.709 -0.480 -7.086 1.00 62.24 H new ATOM 0 HG22 ILE A 47 -14.031 -1.639 -5.774 1.00 62.24 H new ATOM 0 HG23 ILE A 47 -14.087 0.110 -5.450 1.00 62.24 H new ATOM 0 HD11 ILE A 47 -9.732 1.501 -7.077 1.00 64.33 H new ATOM 0 HD12 ILE A 47 -9.397 0.034 -6.126 1.00 64.33 H new ATOM 0 HD13 ILE A 47 -10.215 -0.094 -7.701 1.00 64.33 H new ATOM 680 N PHE A 48 -13.357 -2.459 -2.864 1.00 13.40 N ATOM 681 CA PHE A 48 -13.979 -3.729 -2.493 1.00 51.25 C ATOM 682 C PHE A 48 -14.939 -4.215 -3.572 1.00 2.42 C ATOM 683 O PHE A 48 -15.326 -3.471 -4.471 1.00 63.23 O ATOM 684 CB PHE A 48 -14.746 -3.584 -1.166 1.00 63.25 C ATOM 685 CG PHE A 48 -14.006 -3.919 0.114 1.00 72.41 C ATOM 686 CD1 PHE A 48 -12.606 -4.055 0.169 1.00 22.31 C ATOM 687 CD2 PHE A 48 -14.765 -4.145 1.276 1.00 44.15 C ATOM 688 CE1 PHE A 48 -11.974 -4.380 1.381 1.00 13.20 C ATOM 689 CE2 PHE A 48 -14.134 -4.406 2.499 1.00 35.52 C ATOM 690 CZ PHE A 48 -12.736 -4.496 2.551 1.00 20.13 C ATOM 0 H PHE A 48 -13.786 -1.652 -2.412 1.00 13.40 H new ATOM 0 HA PHE A 48 -13.180 -4.461 -2.379 1.00 51.25 H new ATOM 0 HB2 PHE A 48 -15.096 -2.555 -1.092 1.00 63.25 H new ATOM 0 HB3 PHE A 48 -15.631 -4.219 -1.218 1.00 63.25 H new ATOM 0 HD1 PHE A 48 -12.016 -3.909 -0.724 1.00 22.31 H new ATOM 0 HD2 PHE A 48 -15.843 -4.117 1.225 1.00 44.15 H new ATOM 0 HE1 PHE A 48 -10.906 -4.540 1.411 1.00 13.20 H new ATOM 0 HE2 PHE A 48 -14.721 -4.537 3.396 1.00 35.52 H new ATOM 0 HZ PHE A 48 -12.243 -4.656 3.499 1.00 20.13 H new ATOM 699 N GLU A 49 -15.390 -5.457 -3.421 1.00 72.33 N ATOM 700 CA GLU A 49 -16.491 -6.039 -4.189 1.00 65.24 C ATOM 701 C GLU A 49 -17.830 -5.339 -3.905 1.00 22.50 C ATOM 702 O GLU A 49 -18.784 -5.473 -4.670 1.00 2.20 O ATOM 703 CB GLU A 49 -16.577 -7.520 -3.845 1.00 21.53 C ATOM 704 CG GLU A 49 -15.466 -8.381 -4.482 1.00 30.23 C ATOM 705 CD GLU A 49 -15.739 -8.770 -5.940 1.00 65.21 C ATOM 706 OE1 GLU A 49 -16.236 -7.930 -6.728 1.00 25.50 O ATOM 707 OE2 GLU A 49 -15.413 -9.915 -6.331 1.00 64.13 O ATOM 0 H GLU A 49 -14.990 -6.106 -2.743 1.00 72.33 H new ATOM 0 HA GLU A 49 -16.292 -5.903 -5.252 1.00 65.24 H new ATOM 0 HB2 GLU A 49 -16.533 -7.633 -2.762 1.00 21.53 H new ATOM 0 HB3 GLU A 49 -17.546 -7.901 -4.167 1.00 21.53 H new ATOM 0 HG2 GLU A 49 -14.524 -7.835 -4.432 1.00 30.23 H new ATOM 0 HG3 GLU A 49 -15.340 -9.289 -3.892 1.00 30.23 H new ATOM 712 N ASP A 50 -17.894 -4.580 -2.812 1.00 1.40 N ATOM 713 CA ASP A 50 -19.116 -4.253 -2.078 1.00 23.41 C ATOM 714 C ASP A 50 -19.511 -2.773 -2.136 1.00 2.31 C ATOM 715 O ASP A 50 -20.385 -2.327 -1.392 1.00 40.03 O ATOM 716 CB ASP A 50 -18.926 -4.693 -0.624 1.00 60.55 C ATOM 717 CG ASP A 50 -20.273 -4.879 0.065 1.00 13.34 C ATOM 718 OD1 ASP A 50 -21.036 -5.762 -0.384 1.00 33.51 O ATOM 719 OD2 ASP A 50 -20.508 -4.234 1.113 1.00 73.25 O ATOM 0 H ASP A 50 -17.063 -4.159 -2.397 1.00 1.40 H new ATOM 0 HA ASP A 50 -19.938 -4.785 -2.558 1.00 23.41 H new ATOM 0 HB2 ASP A 50 -18.364 -5.626 -0.592 1.00 60.55 H new ATOM 0 HB3 ASP A 50 -18.338 -3.948 -0.088 1.00 60.55 H new ATOM 723 N GLY A 51 -18.842 -1.984 -2.974 1.00 53.24 N ATOM 724 CA GLY A 51 -19.060 -0.548 -3.090 1.00 0.14 C ATOM 725 C GLY A 51 -18.470 0.197 -1.902 1.00 55.43 C ATOM 726 O GLY A 51 -19.152 1.009 -1.277 1.00 41.43 O ATOM 0 H GLY A 51 -18.119 -2.334 -3.603 1.00 53.24 H new ATOM 0 HA2 GLY A 51 -18.608 -0.183 -4.012 1.00 0.14 H new ATOM 0 HA3 GLY A 51 -20.129 -0.344 -3.156 1.00 0.14 H new ATOM 730 N ARG A 52 -17.224 -0.119 -1.549 1.00 74.25 N ATOM 731 CA ARG A 52 -16.491 0.449 -0.429 1.00 61.12 C ATOM 732 C ARG A 52 -15.075 0.713 -0.944 1.00 75.34 C ATOM 733 O ARG A 52 -14.218 -0.171 -0.901 1.00 41.21 O ATOM 734 CB ARG A 52 -16.543 -0.483 0.803 1.00 15.02 C ATOM 735 CG ARG A 52 -17.952 -0.988 1.163 1.00 23.40 C ATOM 736 CD ARG A 52 -17.965 -2.047 2.274 1.00 31.12 C ATOM 737 NE ARG A 52 -17.572 -1.554 3.603 1.00 15.43 N ATOM 738 CZ ARG A 52 -17.570 -2.313 4.708 1.00 35.13 C ATOM 739 NH1 ARG A 52 -17.845 -3.611 4.660 1.00 71.25 N ATOM 740 NH2 ARG A 52 -17.261 -1.811 5.899 1.00 54.05 N ATOM 0 H ARG A 52 -16.677 -0.810 -2.063 1.00 74.25 H new ATOM 0 HA ARG A 52 -16.932 1.382 -0.077 1.00 61.12 H new ATOM 0 HB2 ARG A 52 -15.899 -1.343 0.620 1.00 15.02 H new ATOM 0 HB3 ARG A 52 -16.131 0.047 1.661 1.00 15.02 H new ATOM 0 HG2 ARG A 52 -18.563 -0.141 1.474 1.00 23.40 H new ATOM 0 HG3 ARG A 52 -18.417 -1.406 0.270 1.00 23.40 H new ATOM 0 HD2 ARG A 52 -18.967 -2.470 2.341 1.00 31.12 H new ATOM 0 HD3 ARG A 52 -17.295 -2.858 1.991 1.00 31.12 H new ATOM 0 HE ARG A 52 -17.285 -0.579 3.689 1.00 15.43 H new ATOM 0 HH11 ARG A 52 -18.065 -4.053 3.767 1.00 71.25 H new ATOM 0 HH12 ARG A 52 -17.837 -4.166 5.516 1.00 71.25 H new ATOM 0 HH21 ARG A 52 -17.017 -0.825 5.989 1.00 54.05 H new ATOM 0 HH22 ARG A 52 -17.268 -2.412 6.723 1.00 54.05 H new ATOM 751 N HIS A 53 -14.864 1.884 -1.537 1.00 2.12 N ATOM 752 CA HIS A 53 -13.557 2.351 -1.990 1.00 33.50 C ATOM 753 C HIS A 53 -12.893 3.004 -0.773 1.00 33.51 C ATOM 754 O HIS A 53 -13.502 3.851 -0.113 1.00 32.52 O ATOM 755 CB HIS A 53 -13.762 3.314 -3.180 1.00 23.43 C ATOM 756 CG HIS A 53 -12.561 3.725 -4.022 1.00 54.21 C ATOM 757 ND1 HIS A 53 -11.228 3.431 -3.852 1.00 2.31 N flip ATOM 758 CD2 HIS A 53 -12.649 4.530 -5.140 1.00 24.23 C flip ATOM 759 CE1 HIS A 53 -10.507 4.039 -4.891 1.00 12.04 C flip ATOM 760 NE2 HIS A 53 -11.411 4.703 -5.629 1.00 54.32 N flip ATOM 0 H HIS A 53 -15.614 2.550 -1.720 1.00 2.12 H new ATOM 0 HA HIS A 53 -12.908 1.555 -2.354 1.00 33.50 H new ATOM 0 HB2 HIS A 53 -14.490 2.857 -3.850 1.00 23.43 H new ATOM 0 HB3 HIS A 53 -14.216 4.225 -2.790 1.00 23.43 H new ATOM 0 HD1 HIS A 53 -10.832 2.868 -3.100 1.00 2.31 H new ATOM 0 HD2 HIS A 53 -13.556 4.948 -5.550 1.00 24.23 H new ATOM 0 HE1 HIS A 53 -9.442 3.984 -5.062 1.00 12.04 H new ATOM 767 N TYR A 54 -11.659 2.615 -0.462 1.00 1.11 N ATOM 768 CA TYR A 54 -10.910 3.078 0.696 1.00 44.15 C ATOM 769 C TYR A 54 -9.504 3.458 0.239 1.00 12.00 C ATOM 770 O TYR A 54 -8.811 2.641 -0.353 1.00 31.21 O ATOM 771 CB TYR A 54 -10.873 1.967 1.759 1.00 43.43 C ATOM 772 CG TYR A 54 -12.213 1.640 2.395 1.00 42.15 C ATOM 773 CD1 TYR A 54 -12.868 2.610 3.167 1.00 15.34 C ATOM 774 CD2 TYR A 54 -12.784 0.365 2.271 1.00 32.51 C ATOM 775 CE1 TYR A 54 -14.060 2.323 3.850 1.00 51.05 C ATOM 776 CE2 TYR A 54 -13.944 0.035 2.991 1.00 0.43 C ATOM 777 CZ TYR A 54 -14.594 1.015 3.778 1.00 73.43 C ATOM 778 OH TYR A 54 -15.710 0.666 4.475 1.00 15.20 O ATOM 0 H TYR A 54 -11.139 1.947 -1.030 1.00 1.11 H new ATOM 0 HA TYR A 54 -11.385 3.952 1.142 1.00 44.15 H new ATOM 0 HB2 TYR A 54 -10.474 1.061 1.302 1.00 43.43 H new ATOM 0 HB3 TYR A 54 -10.177 2.260 2.545 1.00 43.43 H new ATOM 0 HD1 TYR A 54 -12.445 3.601 3.238 1.00 15.34 H new ATOM 0 HD2 TYR A 54 -12.330 -0.366 1.619 1.00 32.51 H new ATOM 0 HE1 TYR A 54 -14.562 3.089 4.422 1.00 51.05 H new ATOM 0 HE2 TYR A 54 -14.341 -0.968 2.944 1.00 0.43 H new ATOM 0 HH TYR A 54 -16.287 1.451 4.583 1.00 15.20 H new ATOM 787 N THR A 55 -9.061 4.682 0.516 1.00 73.35 N ATOM 788 CA THR A 55 -7.683 5.133 0.314 1.00 51.41 C ATOM 789 C THR A 55 -6.757 4.343 1.253 1.00 73.42 C ATOM 790 O THR A 55 -7.218 3.780 2.251 1.00 22.11 O ATOM 791 CB THR A 55 -7.598 6.666 0.446 1.00 53.03 C ATOM 792 OG1 THR A 55 -6.256 7.118 0.508 1.00 33.20 O ATOM 793 CG2 THR A 55 -8.349 7.142 1.673 1.00 13.40 C ATOM 0 H THR A 55 -9.666 5.409 0.898 1.00 73.35 H new ATOM 0 HA THR A 55 -7.339 4.923 -0.699 1.00 51.41 H new ATOM 0 HB THR A 55 -8.059 7.087 -0.448 1.00 53.03 H new ATOM 0 HG1 THR A 55 -6.243 8.095 0.590 1.00 33.20 H new ATOM 0 HG21 THR A 55 -8.276 8.227 1.746 1.00 13.40 H new ATOM 0 HG22 THR A 55 -9.397 6.854 1.593 1.00 13.40 H new ATOM 0 HG23 THR A 55 -7.915 6.688 2.564 1.00 13.40 H new ATOM 801 N PHE A 56 -5.465 4.278 0.927 1.00 71.31 N ATOM 802 CA PHE A 56 -4.427 3.614 1.700 1.00 71.53 C ATOM 803 C PHE A 56 -3.135 4.375 1.428 1.00 75.15 C ATOM 804 O PHE A 56 -2.758 4.540 0.261 1.00 32.14 O ATOM 805 CB PHE A 56 -4.348 2.115 1.327 1.00 32.50 C ATOM 806 CG PHE A 56 -4.337 1.128 2.487 1.00 32.21 C ATOM 807 CD1 PHE A 56 -5.386 1.109 3.425 1.00 74.12 C ATOM 808 CD2 PHE A 56 -3.331 0.150 2.577 1.00 41.11 C ATOM 809 CE1 PHE A 56 -5.421 0.140 4.444 1.00 73.55 C ATOM 810 CE2 PHE A 56 -3.366 -0.826 3.595 1.00 73.15 C ATOM 811 CZ PHE A 56 -4.409 -0.828 4.534 1.00 60.43 C ATOM 0 H PHE A 56 -5.102 4.708 0.076 1.00 71.31 H new ATOM 0 HA PHE A 56 -4.635 3.629 2.770 1.00 71.53 H new ATOM 0 HB2 PHE A 56 -5.196 1.878 0.685 1.00 32.50 H new ATOM 0 HB3 PHE A 56 -3.446 1.957 0.736 1.00 32.50 H new ATOM 0 HD1 PHE A 56 -6.173 1.846 3.362 1.00 74.12 H new ATOM 0 HD2 PHE A 56 -2.524 0.146 1.860 1.00 41.11 H new ATOM 0 HE1 PHE A 56 -6.230 0.141 5.160 1.00 73.55 H new ATOM 0 HE2 PHE A 56 -2.588 -1.573 3.652 1.00 73.15 H new ATOM 0 HZ PHE A 56 -4.433 -1.569 5.320 1.00 60.43 H new ATOM 820 N VAL A 57 -2.509 4.899 2.480 1.00 23.12 N ATOM 821 CA VAL A 57 -1.294 5.695 2.414 1.00 43.14 C ATOM 822 C VAL A 57 -0.396 5.209 3.552 1.00 60.44 C ATOM 823 O VAL A 57 -0.727 5.317 4.732 1.00 0.13 O ATOM 824 CB VAL A 57 -1.643 7.205 2.402 1.00 2.02 C ATOM 825 CG1 VAL A 57 -2.377 7.680 3.648 1.00 24.13 C ATOM 826 CG2 VAL A 57 -0.422 8.120 2.236 1.00 64.10 C ATOM 0 H VAL A 57 -2.849 4.774 3.433 1.00 23.12 H new ATOM 0 HA VAL A 57 -0.733 5.566 1.488 1.00 43.14 H new ATOM 0 HB VAL A 57 -2.295 7.285 1.532 1.00 2.02 H new ATOM 0 HG11 VAL A 57 -2.585 8.747 3.563 1.00 24.13 H new ATOM 0 HG12 VAL A 57 -3.315 7.134 3.748 1.00 24.13 H new ATOM 0 HG13 VAL A 57 -1.757 7.500 4.526 1.00 24.13 H new ATOM 0 HG21 VAL A 57 -0.745 9.161 2.237 1.00 64.10 H new ATOM 0 HG22 VAL A 57 0.272 7.954 3.060 1.00 64.10 H new ATOM 0 HG23 VAL A 57 0.076 7.895 1.293 1.00 64.10 H new ATOM 836 N TYR A 58 0.699 4.553 3.175 1.00 33.11 N ATOM 837 CA TYR A 58 1.746 4.092 4.074 1.00 11.02 C ATOM 838 C TYR A 58 2.920 5.057 3.952 1.00 64.44 C ATOM 839 O TYR A 58 3.729 4.956 3.020 1.00 63.41 O ATOM 840 CB TYR A 58 2.132 2.649 3.731 1.00 43.44 C ATOM 841 CG TYR A 58 3.075 1.948 4.691 1.00 3.34 C ATOM 842 CD1 TYR A 58 2.841 1.966 6.079 1.00 3.33 C ATOM 843 CD2 TYR A 58 4.130 1.173 4.179 1.00 21.25 C ATOM 844 CE1 TYR A 58 3.596 1.150 6.938 1.00 34.53 C ATOM 845 CE2 TYR A 58 4.889 0.352 5.031 1.00 63.22 C ATOM 846 CZ TYR A 58 4.618 0.326 6.415 1.00 71.42 C ATOM 847 OH TYR A 58 5.330 -0.508 7.223 1.00 60.20 O ATOM 0 H TYR A 58 0.885 4.321 2.199 1.00 33.11 H new ATOM 0 HA TYR A 58 1.406 4.083 5.110 1.00 11.02 H new ATOM 0 HB2 TYR A 58 1.218 2.060 3.662 1.00 43.44 H new ATOM 0 HB3 TYR A 58 2.589 2.645 2.742 1.00 43.44 H new ATOM 0 HD1 TYR A 58 2.076 2.611 6.486 1.00 3.33 H new ATOM 0 HD2 TYR A 58 4.359 1.209 3.124 1.00 21.25 H new ATOM 0 HE1 TYR A 58 3.395 1.152 7.999 1.00 34.53 H new ATOM 0 HE2 TYR A 58 5.681 -0.260 4.625 1.00 63.22 H new ATOM 0 HH TYR A 58 5.989 -0.997 6.688 1.00 60.20 H new ATOM 856 N GLU A 59 2.977 6.032 4.855 1.00 75.32 N ATOM 857 CA GLU A 59 4.079 6.975 4.941 1.00 21.21 C ATOM 858 C GLU A 59 5.113 6.394 5.899 1.00 2.12 C ATOM 859 O GLU A 59 5.029 6.535 7.121 1.00 52.41 O ATOM 860 CB GLU A 59 3.604 8.388 5.314 1.00 32.13 C ATOM 861 CG GLU A 59 2.793 8.491 6.615 1.00 4.31 C ATOM 862 CD GLU A 59 3.314 9.515 7.640 1.00 75.22 C ATOM 863 OE1 GLU A 59 4.531 9.771 7.793 1.00 75.53 O ATOM 864 OE2 GLU A 59 2.462 10.100 8.347 1.00 44.02 O ATOM 0 H GLU A 59 2.250 6.188 5.553 1.00 75.32 H new ATOM 0 HA GLU A 59 4.547 7.108 3.966 1.00 21.21 H new ATOM 0 HB2 GLU A 59 4.477 9.035 5.398 1.00 32.13 H new ATOM 0 HB3 GLU A 59 2.997 8.776 4.496 1.00 32.13 H new ATOM 0 HG2 GLU A 59 1.764 8.747 6.362 1.00 4.31 H new ATOM 0 HG3 GLU A 59 2.770 7.509 7.088 1.00 4.31 H new ATOM 869 N ASN A 60 6.064 5.669 5.311 1.00 54.12 N ATOM 870 CA ASN A 60 7.141 4.925 5.946 1.00 32.12 C ATOM 871 C ASN A 60 6.638 3.837 6.900 1.00 62.32 C ATOM 872 O ASN A 60 6.875 2.659 6.633 1.00 35.24 O ATOM 873 CB ASN A 60 8.196 5.864 6.563 1.00 41.21 C ATOM 874 CG ASN A 60 9.566 5.191 6.665 1.00 31.14 C ATOM 875 OD1 ASN A 60 9.654 4.027 7.276 1.00 14.25 O flip ATOM 876 ND2 ASN A 60 10.579 5.695 6.188 1.00 64.11 N flip ATOM 0 H ASN A 60 6.100 5.583 4.295 1.00 54.12 H new ATOM 0 HA ASN A 60 7.656 4.374 5.159 1.00 32.12 H new ATOM 0 HB2 ASN A 60 8.279 6.766 5.957 1.00 41.21 H new ATOM 0 HB3 ASN A 60 7.869 6.176 7.555 1.00 41.21 H new ATOM 0 HD21 ASN A 60 10.525 6.596 5.712 1.00 64.11 H new ATOM 0 HD22 ASN A 60 11.474 5.213 6.267 1.00 64.11 H new ATOM 882 N GLU A 61 6.013 4.193 8.019 1.00 75.30 N ATOM 883 CA GLU A 61 5.473 3.271 9.026 1.00 23.44 C ATOM 884 C GLU A 61 4.065 3.668 9.507 1.00 33.32 C ATOM 885 O GLU A 61 3.410 2.850 10.154 1.00 13.42 O ATOM 886 CB GLU A 61 6.443 3.085 10.217 1.00 32.25 C ATOM 887 CG GLU A 61 7.874 2.793 9.740 1.00 11.43 C ATOM 888 CD GLU A 61 8.869 2.218 10.748 1.00 11.42 C ATOM 889 OE1 GLU A 61 8.539 1.927 11.917 1.00 3.43 O ATOM 890 OE2 GLU A 61 10.039 2.057 10.332 1.00 40.23 O ATOM 0 H GLU A 61 5.860 5.171 8.263 1.00 75.30 H new ATOM 0 HA GLU A 61 5.372 2.307 8.527 1.00 23.44 H new ATOM 0 HB2 GLU A 61 6.440 3.984 10.833 1.00 32.25 H new ATOM 0 HB3 GLU A 61 6.094 2.266 10.847 1.00 32.25 H new ATOM 0 HG2 GLU A 61 7.810 2.099 8.902 1.00 11.43 H new ATOM 0 HG3 GLU A 61 8.292 3.722 9.353 1.00 11.43 H new ATOM 895 N ASP A 62 3.561 4.867 9.192 1.00 35.41 N ATOM 896 CA ASP A 62 2.192 5.275 9.529 1.00 71.21 C ATOM 897 C ASP A 62 1.289 4.763 8.407 1.00 53.23 C ATOM 898 O ASP A 62 1.387 5.252 7.277 1.00 53.41 O ATOM 899 CB ASP A 62 2.077 6.808 9.643 1.00 61.34 C ATOM 900 CG ASP A 62 1.653 7.306 11.023 1.00 12.32 C ATOM 901 OD1 ASP A 62 0.437 7.365 11.329 1.00 53.43 O ATOM 902 OD2 ASP A 62 2.536 7.702 11.813 1.00 21.25 O ATOM 0 H ASP A 62 4.092 5.583 8.696 1.00 35.41 H new ATOM 0 HA ASP A 62 1.902 4.861 10.495 1.00 71.21 H new ATOM 0 HB2 ASP A 62 3.039 7.253 9.389 1.00 61.34 H new ATOM 0 HB3 ASP A 62 1.357 7.162 8.905 1.00 61.34 H new ATOM 906 N LEU A 63 0.440 3.763 8.669 1.00 11.12 N ATOM 907 CA LEU A 63 -0.502 3.249 7.677 1.00 64.32 C ATOM 908 C LEU A 63 -1.879 3.841 7.973 1.00 61.12 C ATOM 909 O LEU A 63 -2.600 3.335 8.834 1.00 75.24 O ATOM 910 CB LEU A 63 -0.497 1.704 7.640 1.00 63.55 C ATOM 911 CG LEU A 63 -0.754 1.147 6.224 1.00 52.21 C ATOM 912 CD1 LEU A 63 -0.858 -0.383 6.262 1.00 1.10 C ATOM 913 CD2 LEU A 63 -1.993 1.727 5.529 1.00 40.22 C ATOM 0 H LEU A 63 0.389 3.291 9.572 1.00 11.12 H new ATOM 0 HA LEU A 63 -0.203 3.557 6.675 1.00 64.32 H new ATOM 0 HB2 LEU A 63 0.464 1.338 8.002 1.00 63.55 H new ATOM 0 HB3 LEU A 63 -1.260 1.325 8.320 1.00 63.55 H new ATOM 0 HG LEU A 63 0.105 1.460 5.631 1.00 52.21 H new ATOM 0 HD11 LEU A 63 -1.039 -0.760 5.256 1.00 1.10 H new ATOM 0 HD12 LEU A 63 0.073 -0.802 6.644 1.00 1.10 H new ATOM 0 HD13 LEU A 63 -1.682 -0.676 6.913 1.00 1.10 H new ATOM 0 HD21 LEU A 63 -2.098 1.281 4.540 1.00 40.22 H new ATOM 0 HD22 LEU A 63 -2.880 1.506 6.123 1.00 40.22 H new ATOM 0 HD23 LEU A 63 -1.883 2.807 5.430 1.00 40.22 H new ATOM 924 N VAL A 64 -2.256 4.919 7.288 1.00 4.03 N ATOM 925 CA VAL A 64 -3.545 5.578 7.491 1.00 40.34 C ATOM 926 C VAL A 64 -4.429 5.372 6.256 1.00 2.04 C ATOM 927 O VAL A 64 -3.972 4.912 5.203 1.00 72.41 O ATOM 928 CB VAL A 64 -3.325 7.027 7.986 1.00 61.11 C ATOM 929 CG1 VAL A 64 -2.489 7.894 7.049 1.00 42.25 C ATOM 930 CG2 VAL A 64 -4.616 7.800 8.296 1.00 34.40 C ATOM 0 H VAL A 64 -1.675 5.361 6.575 1.00 4.03 H new ATOM 0 HA VAL A 64 -4.122 5.125 8.297 1.00 40.34 H new ATOM 0 HB VAL A 64 -2.775 6.857 8.912 1.00 61.11 H new ATOM 0 HG11 VAL A 64 -2.385 8.893 7.473 1.00 42.25 H new ATOM 0 HG12 VAL A 64 -1.502 7.448 6.924 1.00 42.25 H new ATOM 0 HG13 VAL A 64 -2.982 7.961 6.079 1.00 42.25 H new ATOM 0 HG21 VAL A 64 -4.366 8.805 8.636 1.00 34.40 H new ATOM 0 HG22 VAL A 64 -5.227 7.863 7.396 1.00 34.40 H new ATOM 0 HG23 VAL A 64 -5.172 7.281 9.076 1.00 34.40 H new ATOM 940 N TYR A 65 -5.724 5.613 6.449 1.00 72.23 N ATOM 941 CA TYR A 65 -6.808 5.411 5.511 1.00 14.42 C ATOM 942 C TYR A 65 -8.041 6.143 6.059 1.00 11.41 C ATOM 943 O TYR A 65 -8.083 6.498 7.246 1.00 72.35 O ATOM 944 CB TYR A 65 -7.032 3.900 5.343 1.00 21.11 C ATOM 945 CG TYR A 65 -7.152 3.074 6.607 1.00 22.44 C ATOM 946 CD1 TYR A 65 -8.334 3.105 7.369 1.00 35.52 C ATOM 947 CD2 TYR A 65 -6.116 2.186 6.952 1.00 14.03 C ATOM 948 CE1 TYR A 65 -8.513 2.186 8.417 1.00 3.01 C ATOM 949 CE2 TYR A 65 -6.286 1.274 8.006 1.00 40.11 C ATOM 950 CZ TYR A 65 -7.497 1.255 8.732 1.00 73.11 C ATOM 951 OH TYR A 65 -7.694 0.346 9.723 1.00 14.14 O ATOM 0 H TYR A 65 -6.061 5.984 7.338 1.00 72.23 H new ATOM 0 HA TYR A 65 -6.587 5.816 4.523 1.00 14.42 H new ATOM 0 HB2 TYR A 65 -7.940 3.756 4.758 1.00 21.11 H new ATOM 0 HB3 TYR A 65 -6.207 3.499 4.755 1.00 21.11 H new ATOM 0 HD1 TYR A 65 -9.101 3.833 7.149 1.00 35.52 H new ATOM 0 HD2 TYR A 65 -5.186 2.206 6.403 1.00 14.03 H new ATOM 0 HE1 TYR A 65 -9.432 2.191 8.985 1.00 3.01 H new ATOM 0 HE2 TYR A 65 -5.492 0.588 8.261 1.00 40.11 H new ATOM 0 HH TYR A 65 -6.899 -0.220 9.811 1.00 14.14 H new ATOM 960 N GLU A 66 -9.065 6.327 5.221 1.00 0.23 N ATOM 961 CA GLU A 66 -10.394 6.769 5.615 1.00 43.42 C ATOM 962 C GLU A 66 -11.476 6.158 4.725 1.00 35.33 C ATOM 963 O GLU A 66 -12.071 5.148 5.113 1.00 63.54 O ATOM 964 CB GLU A 66 -10.490 8.295 5.775 1.00 43.31 C ATOM 965 CG GLU A 66 -9.889 9.146 4.638 1.00 34.13 C ATOM 966 CD GLU A 66 -8.429 9.538 4.874 1.00 24.21 C ATOM 967 OE1 GLU A 66 -8.148 10.171 5.914 1.00 43.44 O ATOM 968 OE2 GLU A 66 -7.584 9.330 3.970 1.00 60.32 O ATOM 0 H GLU A 66 -8.983 6.165 4.217 1.00 0.23 H new ATOM 0 HA GLU A 66 -10.585 6.383 6.616 1.00 43.42 H new ATOM 0 HB2 GLU A 66 -11.542 8.561 5.881 1.00 43.31 H new ATOM 0 HB3 GLU A 66 -9.996 8.572 6.706 1.00 43.31 H new ATOM 0 HG2 GLU A 66 -9.961 8.591 3.703 1.00 34.13 H new ATOM 0 HG3 GLU A 66 -10.485 10.051 4.518 1.00 34.13 H new ATOM 973 N GLU A 67 -11.746 6.744 3.560 1.00 43.41 N ATOM 974 CA GLU A 67 -12.804 6.431 2.621 1.00 3.21 C ATOM 975 C GLU A 67 -12.514 7.222 1.335 1.00 31.31 C ATOM 976 O GLU A 67 -11.945 8.317 1.395 1.00 43.31 O ATOM 977 CB GLU A 67 -14.106 6.875 3.290 1.00 20.43 C ATOM 978 CG GLU A 67 -15.332 6.218 2.675 1.00 23.40 C ATOM 979 CD GLU A 67 -16.546 6.616 3.514 1.00 15.33 C ATOM 980 OE1 GLU A 67 -16.945 7.804 3.501 1.00 24.22 O ATOM 981 OE2 GLU A 67 -16.966 5.794 4.360 1.00 12.41 O ATOM 0 H GLU A 67 -11.174 7.519 3.226 1.00 43.41 H new ATOM 0 HA GLU A 67 -12.874 5.374 2.363 1.00 3.21 H new ATOM 0 HB2 GLU A 67 -14.064 6.636 4.353 1.00 20.43 H new ATOM 0 HB3 GLU A 67 -14.200 7.958 3.211 1.00 20.43 H new ATOM 0 HG2 GLU A 67 -15.460 6.540 1.641 1.00 23.40 H new ATOM 0 HG3 GLU A 67 -15.217 5.134 2.659 1.00 23.40 H new ATOM 986 N GLU A 68 -12.890 6.679 0.179 1.00 3.10 N ATOM 987 CA GLU A 68 -12.761 7.321 -1.125 1.00 11.31 C ATOM 988 C GLU A 68 -14.162 7.659 -1.596 1.00 72.24 C ATOM 989 O GLU A 68 -14.968 6.771 -1.890 1.00 13.20 O ATOM 990 CB GLU A 68 -12.019 6.413 -2.110 1.00 40.44 C ATOM 991 CG GLU A 68 -10.505 6.458 -1.914 1.00 64.11 C ATOM 992 CD GLU A 68 -9.874 7.677 -2.583 1.00 72.41 C ATOM 993 OE1 GLU A 68 -9.767 8.731 -1.913 1.00 4.20 O ATOM 994 OE2 GLU A 68 -9.426 7.564 -3.742 1.00 55.23 O ATOM 0 H GLU A 68 -13.306 5.749 0.124 1.00 3.10 H new ATOM 0 HA GLU A 68 -12.167 8.232 -1.057 1.00 11.31 H new ATOM 0 HB2 GLU A 68 -12.368 5.388 -1.989 1.00 40.44 H new ATOM 0 HB3 GLU A 68 -12.260 6.714 -3.130 1.00 40.44 H new ATOM 0 HG2 GLU A 68 -10.278 6.473 -0.848 1.00 64.11 H new ATOM 0 HG3 GLU A 68 -10.060 5.550 -2.322 1.00 64.11 H new