USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=17 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 31 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.0158 X(o=1.3,f=1.2) USER MOD Set 2.2: A 14 THR OG1 : rot 121:sc= 1.28 USER MOD Single : A 7 MET CE :methyl 148:sc= -0.498 (180deg=-0.944) USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= 1.2 (180deg=-0.0421) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.569 USER MOD Single : A 20 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.12) USER MOD Single : A 22 SER OG : rot 99:sc= 1.25 USER MOD Single : A 24 MET CE :methyl -174:sc= -0.0175 (180deg=-0.0886) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0899 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -22:sc= 0.0401 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -0.0494 F(o=-0.56,f=-0.049) USER MOD Single : A 54 TYR OH : rot 30:sc= 0.512 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 58 TYR OH : rot -55:sc= 1.16 USER MOD Single : A 60 ASN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 16.920 -1.664 -0.376 1.00 24.14 N ATOM 88 CA MET A 7 15.602 -1.210 0.023 1.00 34.42 C ATOM 89 C MET A 7 14.535 -2.193 -0.469 1.00 75.24 C ATOM 90 O MET A 7 14.832 -3.351 -0.784 1.00 73.44 O ATOM 91 CB MET A 7 15.431 0.268 -0.345 1.00 1.41 C ATOM 92 CG MET A 7 15.610 0.673 -1.810 1.00 60.25 C ATOM 93 SD MET A 7 14.243 0.330 -2.942 1.00 40.33 S ATOM 94 CE MET A 7 12.889 1.257 -2.179 1.00 43.14 C ATOM 0 HA MET A 7 15.471 -1.222 1.105 1.00 34.42 H new ATOM 0 HB2 MET A 7 14.433 0.575 -0.034 1.00 1.41 H new ATOM 0 HB3 MET A 7 16.141 0.843 0.249 1.00 1.41 H new ATOM 0 HG2 MET A 7 15.812 1.744 -1.841 1.00 60.25 H new ATOM 0 HG3 MET A 7 16.498 0.170 -2.192 1.00 60.25 H new ATOM 0 HE1 MET A 7 12.214 1.619 -2.954 1.00 43.14 H new ATOM 0 HE2 MET A 7 12.342 0.607 -1.496 1.00 43.14 H new ATOM 0 HE3 MET A 7 13.294 2.104 -1.626 1.00 43.14 H new ATOM 102 N LYS A 8 13.271 -1.791 -0.378 1.00 22.42 N ATOM 103 CA LYS A 8 12.105 -2.605 -0.710 1.00 1.04 C ATOM 104 C LYS A 8 11.978 -2.802 -2.226 1.00 42.41 C ATOM 105 O LYS A 8 12.898 -2.482 -2.981 1.00 73.13 O ATOM 106 CB LYS A 8 10.875 -1.951 -0.048 1.00 75.52 C ATOM 107 CG LYS A 8 10.898 -2.069 1.492 1.00 21.53 C ATOM 108 CD LYS A 8 10.651 -3.513 1.940 1.00 34.20 C ATOM 109 CE LYS A 8 10.522 -3.663 3.453 1.00 31.41 C ATOM 110 NZ LYS A 8 10.214 -5.059 3.858 1.00 12.00 N ATOM 0 H LYS A 8 13.021 -0.855 -0.059 1.00 22.42 H new ATOM 0 HA LYS A 8 12.202 -3.617 -0.317 1.00 1.04 H new ATOM 0 HB2 LYS A 8 10.833 -0.898 -0.328 1.00 75.52 H new ATOM 0 HB3 LYS A 8 9.968 -2.419 -0.431 1.00 75.52 H new ATOM 0 HG2 LYS A 8 11.861 -1.727 1.871 1.00 21.53 H new ATOM 0 HG3 LYS A 8 10.137 -1.417 1.921 1.00 21.53 H new ATOM 0 HD2 LYS A 8 9.741 -3.882 1.467 1.00 34.20 H new ATOM 0 HD3 LYS A 8 11.470 -4.140 1.588 1.00 34.20 H new ATOM 0 HE2 LYS A 8 11.451 -3.346 3.928 1.00 31.41 H new ATOM 0 HE3 LYS A 8 9.736 -3.000 3.816 1.00 31.41 H new ATOM 0 HZ1 LYS A 8 9.263 -5.097 4.278 1.00 12.00 H new ATOM 0 HZ2 LYS A 8 10.248 -5.678 3.023 1.00 12.00 H new ATOM 0 HZ3 LYS A 8 10.914 -5.380 4.557 1.00 12.00 H new ATOM 120 N THR A 9 10.873 -3.377 -2.685 1.00 14.44 N ATOM 121 CA THR A 9 10.567 -3.562 -4.097 1.00 13.40 C ATOM 122 C THR A 9 9.095 -3.220 -4.322 1.00 52.24 C ATOM 123 O THR A 9 8.335 -3.055 -3.359 1.00 75.15 O ATOM 124 CB THR A 9 10.884 -5.011 -4.514 1.00 12.23 C ATOM 125 OG1 THR A 9 10.121 -5.916 -3.745 1.00 20.43 O ATOM 126 CG2 THR A 9 12.361 -5.358 -4.357 1.00 24.50 C ATOM 0 H THR A 9 10.145 -3.737 -2.068 1.00 14.44 H new ATOM 0 HA THR A 9 11.179 -2.903 -4.713 1.00 13.40 H new ATOM 0 HB THR A 9 10.629 -5.094 -5.570 1.00 12.23 H new ATOM 0 HG1 THR A 9 10.328 -6.834 -4.019 1.00 20.43 H new ATOM 0 HG21 THR A 9 12.527 -6.390 -4.665 1.00 24.50 H new ATOM 0 HG22 THR A 9 12.959 -4.693 -4.980 1.00 24.50 H new ATOM 0 HG23 THR A 9 12.654 -5.239 -3.314 1.00 24.50 H new ATOM 134 N GLN A 10 8.681 -3.179 -5.590 1.00 3.04 N ATOM 135 CA GLN A 10 7.289 -3.023 -5.978 1.00 35.41 C ATOM 136 C GLN A 10 6.488 -4.263 -5.567 1.00 72.14 C ATOM 137 O GLN A 10 5.286 -4.163 -5.353 1.00 41.03 O ATOM 138 CB GLN A 10 7.231 -2.783 -7.503 1.00 31.40 C ATOM 139 CG GLN A 10 6.099 -1.849 -7.945 1.00 23.20 C ATOM 140 CD GLN A 10 4.807 -2.553 -8.280 1.00 61.41 C ATOM 141 OE1 GLN A 10 4.705 -3.206 -9.314 1.00 31.44 O ATOM 142 NE2 GLN A 10 3.785 -2.365 -7.477 1.00 73.11 N ATOM 0 H GLN A 10 9.317 -3.255 -6.383 1.00 3.04 H new ATOM 0 HA GLN A 10 6.843 -2.168 -5.470 1.00 35.41 H new ATOM 0 HB2 GLN A 10 8.182 -2.364 -7.831 1.00 31.40 H new ATOM 0 HB3 GLN A 10 7.114 -3.742 -8.007 1.00 31.40 H new ATOM 0 HG2 GLN A 10 5.910 -1.126 -7.152 1.00 23.20 H new ATOM 0 HG3 GLN A 10 6.429 -1.285 -8.818 1.00 23.20 H new ATOM 0 HE21 GLN A 10 3.900 -1.817 -6.624 1.00 73.11 H new ATOM 0 HE22 GLN A 10 2.876 -2.767 -7.706 1.00 73.11 H new ATOM 149 N GLU A 11 7.144 -5.419 -5.431 1.00 53.11 N ATOM 150 CA GLU A 11 6.606 -6.576 -4.742 1.00 43.24 C ATOM 151 C GLU A 11 6.382 -6.229 -3.276 1.00 63.22 C ATOM 152 O GLU A 11 5.238 -6.219 -2.841 1.00 33.50 O ATOM 153 CB GLU A 11 7.532 -7.788 -4.919 1.00 15.24 C ATOM 154 CG GLU A 11 6.895 -8.803 -5.869 1.00 63.44 C ATOM 155 CD GLU A 11 5.796 -9.648 -5.209 1.00 61.32 C ATOM 156 OE1 GLU A 11 6.111 -10.415 -4.269 1.00 63.43 O ATOM 157 OE2 GLU A 11 4.625 -9.574 -5.667 1.00 40.21 O ATOM 0 H GLU A 11 8.080 -5.571 -5.807 1.00 53.11 H new ATOM 0 HA GLU A 11 5.644 -6.851 -5.175 1.00 43.24 H new ATOM 0 HB2 GLU A 11 8.495 -7.465 -5.313 1.00 15.24 H new ATOM 0 HB3 GLU A 11 7.723 -8.254 -3.952 1.00 15.24 H new ATOM 0 HG2 GLU A 11 6.473 -8.275 -6.724 1.00 63.44 H new ATOM 0 HG3 GLU A 11 7.670 -9.465 -6.255 1.00 63.44 H new ATOM 162 N GLU A 12 7.443 -5.941 -2.515 1.00 41.34 N ATOM 163 CA GLU A 12 7.362 -5.866 -1.063 1.00 73.31 C ATOM 164 C GLU A 12 6.407 -4.778 -0.580 1.00 55.43 C ATOM 165 O GLU A 12 5.577 -5.061 0.278 1.00 60.51 O ATOM 166 CB GLU A 12 8.728 -5.637 -0.419 1.00 31.23 C ATOM 167 CG GLU A 12 9.674 -6.840 -0.466 1.00 3.04 C ATOM 168 CD GLU A 12 10.785 -6.646 0.565 1.00 20.20 C ATOM 169 OE1 GLU A 12 10.515 -6.924 1.765 1.00 62.22 O ATOM 170 OE2 GLU A 12 11.860 -6.133 0.185 1.00 0.20 O ATOM 0 H GLU A 12 8.373 -5.755 -2.890 1.00 41.34 H new ATOM 0 HA GLU A 12 6.974 -6.836 -0.753 1.00 73.31 H new ATOM 0 HB2 GLU A 12 9.210 -4.795 -0.915 1.00 31.23 H new ATOM 0 HB3 GLU A 12 8.579 -5.351 0.622 1.00 31.23 H new ATOM 0 HG2 GLU A 12 9.125 -7.758 -0.258 1.00 3.04 H new ATOM 0 HG3 GLU A 12 10.101 -6.943 -1.464 1.00 3.04 H new ATOM 175 N LEU A 13 6.501 -3.543 -1.094 1.00 34.13 N ATOM 176 CA LEU A 13 5.622 -2.460 -0.634 1.00 64.32 C ATOM 177 C LEU A 13 4.159 -2.841 -0.859 1.00 72.15 C ATOM 178 O LEU A 13 3.312 -2.574 -0.007 1.00 22.33 O ATOM 179 CB LEU A 13 5.963 -1.120 -1.326 1.00 73.24 C ATOM 180 CG LEU A 13 7.039 -0.209 -0.682 1.00 22.31 C ATOM 181 CD1 LEU A 13 7.665 -0.698 0.629 1.00 22.32 C ATOM 182 CD2 LEU A 13 8.122 0.129 -1.715 1.00 20.12 C ATOM 0 H LEU A 13 7.167 -3.272 -1.818 1.00 34.13 H new ATOM 0 HA LEU A 13 5.785 -2.319 0.435 1.00 64.32 H new ATOM 0 HB2 LEU A 13 6.284 -1.344 -2.343 1.00 73.24 H new ATOM 0 HB3 LEU A 13 5.042 -0.542 -1.402 1.00 73.24 H new ATOM 0 HG LEU A 13 6.493 0.684 -0.378 1.00 22.31 H new ATOM 0 HD11 LEU A 13 8.401 0.028 0.974 1.00 22.32 H new ATOM 0 HD12 LEU A 13 6.887 -0.813 1.383 1.00 22.32 H new ATOM 0 HD13 LEU A 13 8.153 -1.658 0.463 1.00 22.32 H new ATOM 0 HD21 LEU A 13 8.875 0.770 -1.256 1.00 20.12 H new ATOM 0 HD22 LEU A 13 8.592 -0.791 -2.064 1.00 20.12 H new ATOM 0 HD23 LEU A 13 7.670 0.649 -2.560 1.00 20.12 H new ATOM 193 N THR A 14 3.864 -3.501 -1.978 1.00 31.13 N ATOM 194 CA THR A 14 2.528 -3.981 -2.272 1.00 55.14 C ATOM 195 C THR A 14 2.173 -5.167 -1.370 1.00 1.41 C ATOM 196 O THR A 14 1.066 -5.206 -0.842 1.00 55.02 O ATOM 197 CB THR A 14 2.430 -4.327 -3.765 1.00 75.54 C ATOM 198 OG1 THR A 14 2.996 -3.281 -4.525 1.00 40.01 O ATOM 199 CG2 THR A 14 0.970 -4.490 -4.200 1.00 2.23 C ATOM 0 H THR A 14 4.550 -3.715 -2.702 1.00 31.13 H new ATOM 0 HA THR A 14 1.797 -3.200 -2.061 1.00 55.14 H new ATOM 0 HB THR A 14 2.962 -5.264 -3.928 1.00 75.54 H new ATOM 0 HG1 THR A 14 3.732 -3.633 -5.068 1.00 40.01 H new ATOM 0 HG21 THR A 14 0.932 -4.735 -5.262 1.00 2.23 H new ATOM 0 HG22 THR A 14 0.507 -5.292 -3.626 1.00 2.23 H new ATOM 0 HG23 THR A 14 0.431 -3.559 -4.023 1.00 2.23 H new ATOM 207 N GLU A 15 3.084 -6.122 -1.158 1.00 43.24 N ATOM 208 CA GLU A 15 2.851 -7.297 -0.332 1.00 21.41 C ATOM 209 C GLU A 15 2.561 -6.916 1.108 1.00 1.14 C ATOM 210 O GLU A 15 1.745 -7.594 1.722 1.00 60.21 O ATOM 211 CB GLU A 15 4.029 -8.290 -0.380 1.00 12.01 C ATOM 212 CG GLU A 15 4.014 -9.264 -1.567 1.00 15.31 C ATOM 213 CD GLU A 15 2.808 -10.210 -1.537 1.00 33.24 C ATOM 214 OE1 GLU A 15 1.692 -9.778 -1.913 1.00 44.30 O ATOM 215 OE2 GLU A 15 2.919 -11.401 -1.170 1.00 71.51 O ATOM 0 H GLU A 15 4.019 -6.094 -1.566 1.00 43.24 H new ATOM 0 HA GLU A 15 1.975 -7.792 -0.750 1.00 21.41 H new ATOM 0 HB2 GLU A 15 4.960 -7.724 -0.407 1.00 12.01 H new ATOM 0 HB3 GLU A 15 4.034 -8.868 0.544 1.00 12.01 H new ATOM 0 HG2 GLU A 15 4.003 -8.697 -2.498 1.00 15.31 H new ATOM 0 HG3 GLU A 15 4.932 -9.851 -1.562 1.00 15.31 H new ATOM 220 N ILE A 16 3.162 -5.846 1.634 1.00 74.52 N ATOM 221 CA ILE A 16 2.847 -5.330 2.960 1.00 40.32 C ATOM 222 C ILE A 16 1.364 -4.957 2.980 1.00 15.32 C ATOM 223 O ILE A 16 0.581 -5.519 3.746 1.00 22.54 O ATOM 224 CB ILE A 16 3.785 -4.143 3.317 1.00 4.21 C ATOM 225 CG1 ILE A 16 5.247 -4.611 3.497 1.00 23.13 C ATOM 226 CG2 ILE A 16 3.328 -3.434 4.605 1.00 23.40 C ATOM 227 CD1 ILE A 16 6.288 -3.488 3.423 1.00 40.33 C ATOM 0 H ILE A 16 3.883 -5.314 1.147 1.00 74.52 H new ATOM 0 HA ILE A 16 3.020 -6.083 3.729 1.00 40.32 H new ATOM 0 HB ILE A 16 3.732 -3.444 2.482 1.00 4.21 H new ATOM 0 HG12 ILE A 16 5.339 -5.111 4.461 1.00 23.13 H new ATOM 0 HG13 ILE A 16 5.475 -5.352 2.730 1.00 23.13 H new ATOM 0 HG21 ILE A 16 4.005 -2.609 4.826 1.00 23.40 H new ATOM 0 HG22 ILE A 16 2.318 -3.048 4.469 1.00 23.40 H new ATOM 0 HG23 ILE A 16 3.337 -4.143 5.433 1.00 23.40 H new ATOM 0 HD11 ILE A 16 7.285 -3.907 3.560 1.00 40.33 H new ATOM 0 HD12 ILE A 16 6.229 -3.001 2.450 1.00 40.33 H new ATOM 0 HD13 ILE A 16 6.091 -2.757 4.207 1.00 40.33 H new ATOM 238 N VAL A 17 0.965 -4.028 2.115 1.00 40.22 N ATOM 239 CA VAL A 17 -0.387 -3.489 2.038 1.00 75.24 C ATOM 240 C VAL A 17 -1.416 -4.598 1.763 1.00 44.14 C ATOM 241 O VAL A 17 -2.513 -4.608 2.331 1.00 51.03 O ATOM 242 CB VAL A 17 -0.357 -2.373 0.971 1.00 33.23 C ATOM 243 CG1 VAL A 17 -1.749 -1.909 0.530 1.00 72.51 C ATOM 244 CG2 VAL A 17 0.462 -1.194 1.522 1.00 44.05 C ATOM 0 H VAL A 17 1.596 -3.617 1.427 1.00 40.22 H new ATOM 0 HA VAL A 17 -0.710 -3.061 2.987 1.00 75.24 H new ATOM 0 HB VAL A 17 0.109 -2.782 0.074 1.00 33.23 H new ATOM 0 HG11 VAL A 17 -1.650 -1.124 -0.220 1.00 72.51 H new ATOM 0 HG12 VAL A 17 -2.295 -2.751 0.105 1.00 72.51 H new ATOM 0 HG13 VAL A 17 -2.293 -1.521 1.391 1.00 72.51 H new ATOM 0 HG21 VAL A 17 0.494 -0.395 0.781 1.00 44.05 H new ATOM 0 HG22 VAL A 17 -0.003 -0.823 2.435 1.00 44.05 H new ATOM 0 HG23 VAL A 17 1.477 -1.527 1.741 1.00 44.05 H new ATOM 254 N ARG A 18 -1.080 -5.551 0.897 1.00 14.42 N ATOM 255 CA ARG A 18 -1.948 -6.655 0.524 1.00 12.40 C ATOM 256 C ARG A 18 -2.099 -7.624 1.684 1.00 54.23 C ATOM 257 O ARG A 18 -3.233 -7.950 2.029 1.00 0.20 O ATOM 258 CB ARG A 18 -1.364 -7.325 -0.718 1.00 4.22 C ATOM 259 CG ARG A 18 -2.377 -8.273 -1.367 1.00 55.05 C ATOM 260 CD ARG A 18 -1.766 -9.117 -2.497 1.00 0.02 C ATOM 261 NE ARG A 18 -2.643 -10.236 -2.886 1.00 4.34 N ATOM 262 CZ ARG A 18 -2.936 -11.321 -2.158 1.00 73.31 C ATOM 263 NH1 ARG A 18 -2.416 -11.504 -0.949 1.00 60.41 N ATOM 264 NH2 ARG A 18 -3.771 -12.220 -2.661 1.00 2.43 N ATOM 0 H ARG A 18 -0.175 -5.574 0.427 1.00 14.42 H new ATOM 0 HA ARG A 18 -2.949 -6.295 0.288 1.00 12.40 H new ATOM 0 HB2 ARG A 18 -1.063 -6.563 -1.437 1.00 4.22 H new ATOM 0 HB3 ARG A 18 -0.466 -7.880 -0.446 1.00 4.22 H new ATOM 0 HG2 ARG A 18 -2.786 -8.936 -0.605 1.00 55.05 H new ATOM 0 HG3 ARG A 18 -3.209 -7.691 -1.764 1.00 55.05 H new ATOM 0 HD2 ARG A 18 -1.581 -8.483 -3.364 1.00 0.02 H new ATOM 0 HD3 ARG A 18 -0.800 -9.508 -2.176 1.00 0.02 H new ATOM 0 HE ARG A 18 -3.073 -10.178 -3.809 1.00 4.34 H new ATOM 0 HH11 ARG A 18 -1.779 -10.810 -0.557 1.00 60.41 H new ATOM 0 HH12 ARG A 18 -2.654 -12.338 -0.413 1.00 60.41 H new ATOM 0 HH21 ARG A 18 -4.177 -12.078 -3.586 1.00 2.43 H new ATOM 0 HH22 ARG A 18 -4.007 -13.054 -2.123 1.00 2.43 H new ATOM 275 N ASP A 19 -0.993 -8.054 2.296 1.00 55.42 N ATOM 276 CA ASP A 19 -0.994 -8.970 3.440 1.00 52.14 C ATOM 277 C ASP A 19 -1.791 -8.366 4.590 1.00 73.21 C ATOM 278 O ASP A 19 -2.494 -9.080 5.298 1.00 62.24 O ATOM 279 CB ASP A 19 0.446 -9.253 3.897 1.00 15.02 C ATOM 280 CG ASP A 19 0.537 -10.360 4.947 1.00 61.53 C ATOM 281 OD1 ASP A 19 0.293 -11.525 4.569 1.00 31.55 O ATOM 282 OD2 ASP A 19 0.977 -10.097 6.094 1.00 41.04 O ATOM 0 H ASP A 19 -0.057 -7.771 2.006 1.00 55.42 H new ATOM 0 HA ASP A 19 -1.458 -9.908 3.136 1.00 52.14 H new ATOM 0 HB2 ASP A 19 1.047 -9.532 3.031 1.00 15.02 H new ATOM 0 HB3 ASP A 19 0.878 -8.339 4.304 1.00 15.02 H new ATOM 286 N HIS A 20 -1.747 -7.034 4.719 1.00 32.32 N ATOM 287 CA HIS A 20 -2.510 -6.333 5.742 1.00 14.10 C ATOM 288 C HIS A 20 -4.006 -6.477 5.477 1.00 31.02 C ATOM 289 O HIS A 20 -4.757 -6.977 6.314 1.00 73.01 O ATOM 290 CB HIS A 20 -2.120 -4.849 5.838 1.00 72.31 C ATOM 291 CG HIS A 20 -0.855 -4.548 6.605 1.00 20.40 C ATOM 292 ND1 HIS A 20 -0.442 -5.133 7.786 1.00 24.42 N ATOM 293 CD2 HIS A 20 0.030 -3.547 6.309 1.00 72.31 C ATOM 294 CE1 HIS A 20 0.677 -4.499 8.186 1.00 72.24 C ATOM 295 NE2 HIS A 20 0.986 -3.510 7.326 1.00 20.52 N ATOM 0 H HIS A 20 -1.187 -6.425 4.122 1.00 32.32 H new ATOM 0 HA HIS A 20 -2.271 -6.792 6.701 1.00 14.10 H new ATOM 0 HB2 HIS A 20 -2.011 -4.456 4.827 1.00 72.31 H new ATOM 0 HB3 HIS A 20 -2.942 -4.307 6.304 1.00 72.31 H new ATOM 0 HD2 HIS A 20 -0.005 -2.901 5.444 1.00 72.31 H new ATOM 0 HE1 HIS A 20 1.245 -4.748 9.070 1.00 72.24 H new ATOM 0 HE2 HIS A 20 1.768 -2.859 7.403 1.00 20.52 H new ATOM 302 N PHE A 21 -4.472 -6.002 4.322 1.00 40.45 N ATOM 303 CA PHE A 21 -5.908 -5.920 4.078 1.00 20.02 C ATOM 304 C PHE A 21 -6.539 -7.294 3.836 1.00 33.33 C ATOM 305 O PHE A 21 -7.731 -7.466 4.082 1.00 52.24 O ATOM 306 CB PHE A 21 -6.199 -4.941 2.940 1.00 55.13 C ATOM 307 CG PHE A 21 -7.251 -3.901 3.265 1.00 3.50 C ATOM 308 CD1 PHE A 21 -8.489 -4.264 3.827 1.00 62.32 C ATOM 309 CD2 PHE A 21 -6.986 -2.548 2.996 1.00 71.22 C ATOM 310 CE1 PHE A 21 -9.450 -3.281 4.115 1.00 75.03 C ATOM 311 CE2 PHE A 21 -7.963 -1.572 3.250 1.00 41.14 C ATOM 312 CZ PHE A 21 -9.201 -1.934 3.801 1.00 21.22 C ATOM 0 H PHE A 21 -3.886 -5.674 3.554 1.00 40.45 H new ATOM 0 HA PHE A 21 -6.378 -5.534 4.983 1.00 20.02 H new ATOM 0 HB2 PHE A 21 -5.274 -4.432 2.669 1.00 55.13 H new ATOM 0 HB3 PHE A 21 -6.521 -5.505 2.065 1.00 55.13 H new ATOM 0 HD1 PHE A 21 -8.701 -5.302 4.038 1.00 62.32 H new ATOM 0 HD2 PHE A 21 -6.027 -2.257 2.592 1.00 71.22 H new ATOM 0 HE1 PHE A 21 -10.384 -3.561 4.580 1.00 75.03 H new ATOM 0 HE2 PHE A 21 -7.760 -0.537 3.020 1.00 41.14 H new ATOM 0 HZ PHE A 21 -9.957 -1.184 3.982 1.00 21.22 H new ATOM 321 N SER A 22 -5.754 -8.298 3.441 1.00 74.31 N ATOM 322 CA SER A 22 -6.214 -9.684 3.387 1.00 12.42 C ATOM 323 C SER A 22 -6.683 -10.181 4.762 1.00 35.01 C ATOM 324 O SER A 22 -7.437 -11.151 4.851 1.00 32.01 O ATOM 325 CB SER A 22 -5.113 -10.566 2.828 1.00 71.24 C ATOM 326 OG SER A 22 -4.695 -10.096 1.555 1.00 23.24 O ATOM 0 H SER A 22 -4.784 -8.172 3.151 1.00 74.31 H new ATOM 0 HA SER A 22 -7.078 -9.735 2.724 1.00 12.42 H new ATOM 0 HB2 SER A 22 -4.266 -10.578 3.514 1.00 71.24 H new ATOM 0 HB3 SER A 22 -5.469 -11.593 2.744 1.00 71.24 H new ATOM 0 HG SER A 22 -3.876 -9.567 1.654 1.00 23.24 H new ATOM 331 N ASP A 23 -6.286 -9.510 5.842 1.00 44.33 N ATOM 332 CA ASP A 23 -6.639 -9.872 7.208 1.00 34.35 C ATOM 333 C ASP A 23 -7.819 -9.034 7.716 1.00 24.33 C ATOM 334 O ASP A 23 -8.165 -9.074 8.897 1.00 43.13 O ATOM 335 CB ASP A 23 -5.407 -9.692 8.103 1.00 40.51 C ATOM 336 CG ASP A 23 -5.284 -10.780 9.168 1.00 35.11 C ATOM 337 OD1 ASP A 23 -6.240 -11.550 9.411 1.00 1.32 O ATOM 338 OD2 ASP A 23 -4.162 -10.964 9.689 1.00 35.11 O ATOM 0 H ASP A 23 -5.696 -8.680 5.787 1.00 44.33 H new ATOM 0 HA ASP A 23 -6.955 -10.915 7.234 1.00 34.35 H new ATOM 0 HB2 ASP A 23 -4.510 -9.694 7.483 1.00 40.51 H new ATOM 0 HB3 ASP A 23 -5.456 -8.718 8.590 1.00 40.51 H new ATOM 342 N MET A 24 -8.416 -8.221 6.837 1.00 35.40 N ATOM 343 CA MET A 24 -9.467 -7.265 7.164 1.00 74.01 C ATOM 344 C MET A 24 -10.614 -7.283 6.144 1.00 74.42 C ATOM 345 O MET A 24 -11.543 -6.480 6.284 1.00 43.12 O ATOM 346 CB MET A 24 -8.873 -5.851 7.276 1.00 32.31 C ATOM 347 CG MET A 24 -7.724 -5.731 8.282 1.00 61.02 C ATOM 348 SD MET A 24 -7.284 -4.021 8.705 1.00 12.40 S ATOM 349 CE MET A 24 -6.719 -3.398 7.100 1.00 14.31 C ATOM 0 H MET A 24 -8.169 -8.214 5.847 1.00 35.40 H new ATOM 0 HA MET A 24 -9.890 -7.561 8.124 1.00 74.01 H new ATOM 0 HB2 MET A 24 -8.516 -5.540 6.294 1.00 32.31 H new ATOM 0 HB3 MET A 24 -9.665 -5.158 7.561 1.00 32.31 H new ATOM 0 HG2 MET A 24 -7.998 -6.261 9.195 1.00 61.02 H new ATOM 0 HG3 MET A 24 -6.845 -6.231 7.875 1.00 61.02 H new ATOM 0 HE1 MET A 24 -6.316 -2.393 7.221 1.00 14.31 H new ATOM 0 HE2 MET A 24 -5.943 -4.055 6.707 1.00 14.31 H new ATOM 0 HE3 MET A 24 -7.558 -3.371 6.404 1.00 14.31 H new ATOM 357 N GLY A 25 -10.575 -8.153 5.130 1.00 12.10 N ATOM 358 CA GLY A 25 -11.676 -8.370 4.197 1.00 61.11 C ATOM 359 C GLY A 25 -11.171 -8.904 2.862 1.00 61.33 C ATOM 360 O GLY A 25 -10.169 -9.628 2.816 1.00 11.41 O ATOM 0 H GLY A 25 -9.761 -8.735 4.934 1.00 12.10 H new ATOM 0 HA2 GLY A 25 -12.387 -9.075 4.628 1.00 61.11 H new ATOM 0 HA3 GLY A 25 -12.211 -7.434 4.038 1.00 61.11 H new ATOM 364 N GLU A 26 -11.885 -8.592 1.778 1.00 24.11 N ATOM 365 CA GLU A 26 -11.649 -9.142 0.454 1.00 55.40 C ATOM 366 C GLU A 26 -11.663 -8.029 -0.583 1.00 74.33 C ATOM 367 O GLU A 26 -12.578 -7.205 -0.645 1.00 63.42 O ATOM 368 CB GLU A 26 -12.730 -10.138 0.088 1.00 3.23 C ATOM 369 CG GLU A 26 -12.657 -11.475 0.814 1.00 61.30 C ATOM 370 CD GLU A 26 -13.894 -12.243 0.382 1.00 20.32 C ATOM 371 OE1 GLU A 26 -13.889 -12.824 -0.729 1.00 54.52 O ATOM 372 OE2 GLU A 26 -14.927 -12.145 1.084 1.00 51.24 O ATOM 0 H GLU A 26 -12.662 -7.932 1.804 1.00 24.11 H new ATOM 0 HA GLU A 26 -10.679 -9.638 0.467 1.00 55.40 H new ATOM 0 HB2 GLU A 26 -13.701 -9.686 0.291 1.00 3.23 H new ATOM 0 HB3 GLU A 26 -12.682 -10.323 -0.985 1.00 3.23 H new ATOM 0 HG2 GLU A 26 -11.748 -12.015 0.550 1.00 61.30 H new ATOM 0 HG3 GLU A 26 -12.641 -11.334 1.895 1.00 61.30 H new ATOM 377 N ILE A 27 -10.632 -8.036 -1.413 1.00 55.43 N ATOM 378 CA ILE A 27 -10.330 -7.007 -2.375 1.00 71.25 C ATOM 379 C ILE A 27 -10.920 -7.433 -3.730 1.00 24.51 C ATOM 380 O ILE A 27 -10.755 -8.573 -4.166 1.00 32.53 O ATOM 381 CB ILE A 27 -8.796 -6.815 -2.349 1.00 12.31 C ATOM 382 CG1 ILE A 27 -8.305 -6.350 -0.950 1.00 64.33 C ATOM 383 CG2 ILE A 27 -8.375 -5.787 -3.398 1.00 61.55 C ATOM 384 CD1 ILE A 27 -7.727 -7.467 -0.064 1.00 54.31 C ATOM 0 H ILE A 27 -9.955 -8.799 -1.429 1.00 55.43 H new ATOM 0 HA ILE A 27 -10.776 -6.037 -2.155 1.00 71.25 H new ATOM 0 HB ILE A 27 -8.340 -7.780 -2.573 1.00 12.31 H new ATOM 0 HG12 ILE A 27 -7.543 -5.582 -1.085 1.00 64.33 H new ATOM 0 HG13 ILE A 27 -9.138 -5.884 -0.425 1.00 64.33 H new ATOM 0 HG21 ILE A 27 -7.293 -5.661 -3.370 1.00 61.55 H new ATOM 0 HG22 ILE A 27 -8.674 -6.133 -4.387 1.00 61.55 H new ATOM 0 HG23 ILE A 27 -8.857 -4.833 -3.186 1.00 61.55 H new ATOM 0 HD11 ILE A 27 -7.411 -7.047 0.891 1.00 54.31 H new ATOM 0 HD12 ILE A 27 -8.490 -8.226 0.108 1.00 54.31 H new ATOM 0 HD13 ILE A 27 -6.870 -7.920 -0.562 1.00 54.31 H new ATOM 395 N ALA A 28 -11.628 -6.514 -4.389 1.00 71.03 N ATOM 396 CA ALA A 28 -12.007 -6.605 -5.791 1.00 4.20 C ATOM 397 C ALA A 28 -10.792 -6.337 -6.671 1.00 74.32 C ATOM 398 O ALA A 28 -10.547 -7.102 -7.601 1.00 41.33 O ATOM 399 CB ALA A 28 -13.093 -5.588 -6.149 1.00 15.21 C ATOM 0 H ALA A 28 -11.962 -5.660 -3.942 1.00 71.03 H new ATOM 0 HA ALA A 28 -12.394 -7.610 -5.960 1.00 4.20 H new ATOM 0 HB1 ALA A 28 -13.350 -5.686 -7.204 1.00 15.21 H new ATOM 0 HB2 ALA A 28 -13.979 -5.772 -5.541 1.00 15.21 H new ATOM 0 HB3 ALA A 28 -12.725 -4.580 -5.957 1.00 15.21 H new ATOM 405 N THR A 29 -10.052 -5.257 -6.414 1.00 21.24 N ATOM 406 CA THR A 29 -8.891 -4.859 -7.197 1.00 41.34 C ATOM 407 C THR A 29 -7.868 -4.227 -6.269 1.00 23.54 C ATOM 408 O THR A 29 -8.195 -3.344 -5.469 1.00 34.53 O ATOM 409 CB THR A 29 -9.317 -3.876 -8.304 1.00 74.15 C ATOM 410 OG1 THR A 29 -10.264 -4.471 -9.170 1.00 32.41 O ATOM 411 CG2 THR A 29 -8.161 -3.361 -9.169 1.00 54.04 C ATOM 0 H THR A 29 -10.251 -4.625 -5.639 1.00 21.24 H new ATOM 0 HA THR A 29 -8.444 -5.730 -7.677 1.00 41.34 H new ATOM 0 HB THR A 29 -9.741 -3.028 -7.767 1.00 74.15 H new ATOM 0 HG1 THR A 29 -10.522 -3.829 -9.864 1.00 32.41 H new ATOM 0 HG21 THR A 29 -8.548 -2.675 -9.923 1.00 54.04 H new ATOM 0 HG22 THR A 29 -7.440 -2.839 -8.540 1.00 54.04 H new ATOM 0 HG23 THR A 29 -7.672 -4.202 -9.661 1.00 54.04 H new ATOM 419 N LEU A 30 -6.622 -4.674 -6.420 1.00 0.41 N ATOM 420 CA LEU A 30 -5.437 -4.085 -5.830 1.00 52.24 C ATOM 421 C LEU A 30 -4.545 -3.678 -7.005 1.00 20.20 C ATOM 422 O LEU A 30 -4.482 -4.352 -8.037 1.00 11.41 O ATOM 423 CB LEU A 30 -4.785 -5.121 -4.891 1.00 13.34 C ATOM 424 CG LEU A 30 -3.904 -4.611 -3.729 1.00 15.40 C ATOM 425 CD1 LEU A 30 -2.563 -4.031 -4.187 1.00 22.12 C ATOM 426 CD2 LEU A 30 -4.616 -3.615 -2.806 1.00 2.10 C ATOM 0 H LEU A 30 -6.409 -5.496 -6.985 1.00 0.41 H new ATOM 0 HA LEU A 30 -5.640 -3.207 -5.217 1.00 52.24 H new ATOM 0 HB2 LEU A 30 -5.583 -5.727 -4.461 1.00 13.34 H new ATOM 0 HB3 LEU A 30 -4.175 -5.785 -5.503 1.00 13.34 H new ATOM 0 HG LEU A 30 -3.699 -5.511 -3.150 1.00 15.40 H new ATOM 0 HD11 LEU A 30 -1.997 -3.693 -3.319 1.00 22.12 H new ATOM 0 HD12 LEU A 30 -1.995 -4.798 -4.713 1.00 22.12 H new ATOM 0 HD13 LEU A 30 -2.740 -3.188 -4.855 1.00 22.12 H new ATOM 0 HD21 LEU A 30 -3.935 -3.302 -2.015 1.00 2.10 H new ATOM 0 HD22 LEU A 30 -4.928 -2.744 -3.382 1.00 2.10 H new ATOM 0 HD23 LEU A 30 -5.492 -4.090 -2.364 1.00 2.10 H new ATOM 437 N TYR A 31 -3.902 -2.531 -6.882 1.00 12.02 N ATOM 438 CA TYR A 31 -2.894 -1.986 -7.781 1.00 14.04 C ATOM 439 C TYR A 31 -2.141 -0.933 -6.988 1.00 4.02 C ATOM 440 O TYR A 31 -2.466 -0.653 -5.830 1.00 41.34 O ATOM 441 CB TYR A 31 -3.508 -1.411 -9.083 1.00 41.34 C ATOM 442 CG TYR A 31 -4.370 -0.148 -9.028 1.00 54.41 C ATOM 443 CD1 TYR A 31 -5.154 0.173 -7.906 1.00 63.24 C ATOM 444 CD2 TYR A 31 -4.439 0.701 -10.149 1.00 20.41 C ATOM 445 CE1 TYR A 31 -6.033 1.265 -7.903 1.00 35.43 C ATOM 446 CE2 TYR A 31 -5.306 1.810 -10.151 1.00 42.25 C ATOM 447 CZ TYR A 31 -6.135 2.080 -9.042 1.00 72.15 C ATOM 448 OH TYR A 31 -7.019 3.115 -9.065 1.00 41.14 O ATOM 0 H TYR A 31 -4.082 -1.909 -6.094 1.00 12.02 H new ATOM 0 HA TYR A 31 -2.220 -2.772 -8.122 1.00 14.04 H new ATOM 0 HB2 TYR A 31 -2.685 -1.212 -9.770 1.00 41.34 H new ATOM 0 HB3 TYR A 31 -4.114 -2.198 -9.531 1.00 41.34 H new ATOM 0 HD1 TYR A 31 -5.077 -0.440 -7.020 1.00 63.24 H new ATOM 0 HD2 TYR A 31 -3.823 0.500 -11.013 1.00 20.41 H new ATOM 0 HE1 TYR A 31 -6.629 1.479 -7.028 1.00 35.43 H new ATOM 0 HE2 TYR A 31 -5.337 2.462 -11.012 1.00 42.25 H new ATOM 0 HH TYR A 31 -6.960 3.577 -9.927 1.00 41.14 H new ATOM 457 N VAL A 32 -1.144 -0.332 -7.610 1.00 22.52 N ATOM 458 CA VAL A 32 -0.441 0.799 -7.054 1.00 60.35 C ATOM 459 C VAL A 32 -0.582 1.878 -8.105 1.00 41.35 C ATOM 460 O VAL A 32 -0.523 1.604 -9.308 1.00 12.00 O ATOM 461 CB VAL A 32 1.013 0.398 -6.766 1.00 43.05 C ATOM 462 CG1 VAL A 32 1.820 1.488 -6.112 1.00 74.12 C ATOM 463 CG2 VAL A 32 1.088 -0.851 -5.875 1.00 1.44 C ATOM 0 H VAL A 32 -0.799 -0.622 -8.525 1.00 22.52 H new ATOM 0 HA VAL A 32 -0.833 1.153 -6.101 1.00 60.35 H new ATOM 0 HB VAL A 32 1.443 0.194 -7.747 1.00 43.05 H new ATOM 0 HG11 VAL A 32 2.836 1.134 -5.938 1.00 74.12 H new ATOM 0 HG12 VAL A 32 1.846 2.362 -6.763 1.00 74.12 H new ATOM 0 HG13 VAL A 32 1.362 1.758 -5.160 1.00 74.12 H new ATOM 0 HG21 VAL A 32 2.132 -1.105 -5.692 1.00 1.44 H new ATOM 0 HG22 VAL A 32 0.592 -0.651 -4.925 1.00 1.44 H new ATOM 0 HG23 VAL A 32 0.594 -1.684 -6.374 1.00 1.44 H new ATOM 473 N GLN A 33 -0.819 3.107 -7.672 1.00 63.51 N ATOM 474 CA GLN A 33 -0.851 4.237 -8.588 1.00 23.33 C ATOM 475 C GLN A 33 0.446 5.042 -8.529 1.00 21.12 C ATOM 476 O GLN A 33 0.629 5.972 -9.318 1.00 53.22 O ATOM 477 CB GLN A 33 -2.107 5.069 -8.326 1.00 42.02 C ATOM 478 CG GLN A 33 -3.365 4.253 -8.644 1.00 13.01 C ATOM 479 CD GLN A 33 -4.484 5.152 -9.139 1.00 72.53 C ATOM 480 OE1 GLN A 33 -4.668 5.327 -10.346 1.00 32.33 O ATOM 481 NE2 GLN A 33 -5.227 5.762 -8.234 1.00 43.13 N ATOM 0 H GLN A 33 -0.991 3.347 -6.696 1.00 63.51 H new ATOM 0 HA GLN A 33 -0.912 3.877 -9.615 1.00 23.33 H new ATOM 0 HB2 GLN A 33 -2.128 5.390 -7.284 1.00 42.02 H new ATOM 0 HB3 GLN A 33 -2.087 5.971 -8.937 1.00 42.02 H new ATOM 0 HG2 GLN A 33 -3.135 3.502 -9.400 1.00 13.01 H new ATOM 0 HG3 GLN A 33 -3.691 3.718 -7.752 1.00 13.01 H new ATOM 0 HE21 GLN A 33 -5.056 5.601 -7.241 1.00 43.13 H new ATOM 0 HE22 GLN A 33 -5.972 6.394 -8.528 1.00 43.13 H new ATOM 488 N VAL A 34 1.374 4.670 -7.647 1.00 54.32 N ATOM 489 CA VAL A 34 2.541 5.469 -7.294 1.00 13.33 C ATOM 490 C VAL A 34 3.442 4.557 -6.476 1.00 24.32 C ATOM 491 O VAL A 34 3.013 4.018 -5.461 1.00 53.13 O ATOM 492 CB VAL A 34 2.115 6.775 -6.581 1.00 32.10 C ATOM 493 CG1 VAL A 34 1.040 6.588 -5.511 1.00 22.42 C ATOM 494 CG2 VAL A 34 3.291 7.563 -5.989 1.00 14.13 C ATOM 0 H VAL A 34 1.331 3.782 -7.147 1.00 54.32 H new ATOM 0 HA VAL A 34 3.097 5.819 -8.164 1.00 13.33 H new ATOM 0 HB VAL A 34 1.678 7.360 -7.390 1.00 32.10 H new ATOM 0 HG11 VAL A 34 0.801 7.552 -5.063 1.00 22.42 H new ATOM 0 HG12 VAL A 34 0.143 6.167 -5.966 1.00 22.42 H new ATOM 0 HG13 VAL A 34 1.408 5.911 -4.740 1.00 22.42 H new ATOM 0 HG21 VAL A 34 2.917 8.466 -5.505 1.00 14.13 H new ATOM 0 HG22 VAL A 34 3.810 6.946 -5.255 1.00 14.13 H new ATOM 0 HG23 VAL A 34 3.982 7.838 -6.785 1.00 14.13 H new ATOM 504 N TYR A 35 4.629 4.273 -7.005 1.00 53.11 N ATOM 505 CA TYR A 35 5.579 3.360 -6.401 1.00 0.21 C ATOM 506 C TYR A 35 6.915 4.054 -6.349 1.00 72.55 C ATOM 507 O TYR A 35 7.415 4.607 -7.334 1.00 53.15 O ATOM 508 CB TYR A 35 5.683 2.049 -7.197 1.00 3.04 C ATOM 509 CG TYR A 35 6.981 1.283 -6.974 1.00 31.43 C ATOM 510 CD1 TYR A 35 7.340 0.843 -5.684 1.00 63.24 C ATOM 511 CD2 TYR A 35 7.850 1.034 -8.054 1.00 3.03 C ATOM 512 CE1 TYR A 35 8.559 0.172 -5.477 1.00 53.02 C ATOM 513 CE2 TYR A 35 9.054 0.337 -7.857 1.00 51.44 C ATOM 514 CZ TYR A 35 9.414 -0.099 -6.565 1.00 31.23 C ATOM 515 OH TYR A 35 10.564 -0.803 -6.370 1.00 53.35 O ATOM 0 H TYR A 35 4.958 4.681 -7.880 1.00 53.11 H new ATOM 0 HA TYR A 35 5.246 3.095 -5.398 1.00 0.21 H new ATOM 0 HB2 TYR A 35 4.845 1.407 -6.928 1.00 3.04 H new ATOM 0 HB3 TYR A 35 5.585 2.273 -8.259 1.00 3.04 H new ATOM 0 HD1 TYR A 35 6.676 1.022 -4.851 1.00 63.24 H new ATOM 0 HD2 TYR A 35 7.589 1.382 -9.042 1.00 3.03 H new ATOM 0 HE1 TYR A 35 8.841 -0.137 -4.481 1.00 53.02 H new ATOM 0 HE2 TYR A 35 9.704 0.135 -8.695 1.00 51.44 H new ATOM 0 HH TYR A 35 11.036 -0.902 -7.223 1.00 53.35 H new ATOM 524 N GLU A 36 7.490 3.970 -5.170 1.00 15.00 N ATOM 525 CA GLU A 36 8.770 4.510 -4.822 1.00 40.25 C ATOM 526 C GLU A 36 9.806 3.402 -4.855 1.00 75.51 C ATOM 527 O GLU A 36 9.977 2.661 -3.900 1.00 3.10 O ATOM 528 CB GLU A 36 8.669 5.257 -3.488 1.00 22.34 C ATOM 529 CG GLU A 36 7.549 4.825 -2.575 1.00 2.01 C ATOM 530 CD GLU A 36 6.265 5.550 -3.003 1.00 60.41 C ATOM 531 OE1 GLU A 36 6.200 6.790 -2.814 1.00 23.53 O ATOM 532 OE2 GLU A 36 5.346 4.898 -3.534 1.00 2.44 O ATOM 0 H GLU A 36 7.043 3.493 -4.387 1.00 15.00 H new ATOM 0 HA GLU A 36 9.102 5.252 -5.548 1.00 40.25 H new ATOM 0 HB2 GLU A 36 9.612 5.139 -2.955 1.00 22.34 H new ATOM 0 HB3 GLU A 36 8.552 6.320 -3.697 1.00 22.34 H new ATOM 0 HG2 GLU A 36 7.411 3.745 -2.630 1.00 2.01 H new ATOM 0 HG3 GLU A 36 7.791 5.063 -1.539 1.00 2.01 H new ATOM 537 N SER A 37 10.533 3.304 -5.963 1.00 15.22 N ATOM 538 CA SER A 37 11.768 2.537 -6.040 1.00 4.10 C ATOM 539 C SER A 37 12.947 3.248 -5.343 1.00 15.40 C ATOM 540 O SER A 37 14.081 2.773 -5.441 1.00 34.31 O ATOM 541 CB SER A 37 12.062 2.198 -7.510 1.00 13.13 C ATOM 542 OG SER A 37 11.543 3.146 -8.436 1.00 2.14 O ATOM 0 H SER A 37 10.278 3.759 -6.840 1.00 15.22 H new ATOM 0 HA SER A 37 11.638 1.605 -5.491 1.00 4.10 H new ATOM 0 HB2 SER A 37 13.141 2.124 -7.647 1.00 13.13 H new ATOM 0 HB3 SER A 37 11.644 1.217 -7.737 1.00 13.13 H new ATOM 0 HG SER A 37 11.768 2.869 -9.349 1.00 2.14 H new ATOM 547 N SER A 38 12.708 4.380 -4.666 1.00 54.41 N ATOM 548 CA SER A 38 13.729 5.226 -4.039 1.00 20.21 C ATOM 549 C SER A 38 13.481 5.444 -2.539 1.00 32.52 C ATOM 550 O SER A 38 14.363 5.950 -1.849 1.00 14.30 O ATOM 551 CB SER A 38 13.812 6.589 -4.753 1.00 53.25 C ATOM 552 OG SER A 38 13.338 6.551 -6.095 1.00 14.31 O ATOM 0 H SER A 38 11.764 4.743 -4.536 1.00 54.41 H new ATOM 0 HA SER A 38 14.676 4.696 -4.140 1.00 20.21 H new ATOM 0 HB2 SER A 38 13.233 7.322 -4.191 1.00 53.25 H new ATOM 0 HB3 SER A 38 14.847 6.931 -4.750 1.00 53.25 H new ATOM 0 HG SER A 38 13.414 7.443 -6.494 1.00 14.31 H new ATOM 557 N LEU A 39 12.293 5.086 -2.042 1.00 54.15 N ATOM 558 CA LEU A 39 11.836 5.209 -0.660 1.00 11.31 C ATOM 559 C LEU A 39 10.971 3.976 -0.385 1.00 23.51 C ATOM 560 O LEU A 39 10.844 3.117 -1.253 1.00 12.42 O ATOM 561 CB LEU A 39 11.058 6.529 -0.441 1.00 44.14 C ATOM 562 CG LEU A 39 11.925 7.806 -0.485 1.00 51.35 C ATOM 563 CD1 LEU A 39 11.041 9.055 -0.392 1.00 52.14 C ATOM 564 CD2 LEU A 39 12.950 7.849 0.657 1.00 35.43 C ATOM 0 H LEU A 39 11.577 4.674 -2.640 1.00 54.15 H new ATOM 0 HA LEU A 39 12.675 5.250 0.035 1.00 11.31 H new ATOM 0 HB2 LEU A 39 10.282 6.607 -1.202 1.00 44.14 H new ATOM 0 HB3 LEU A 39 10.554 6.482 0.524 1.00 44.14 H new ATOM 0 HG LEU A 39 12.461 7.788 -1.434 1.00 51.35 H new ATOM 0 HD11 LEU A 39 11.667 9.947 -0.424 1.00 52.14 H new ATOM 0 HD12 LEU A 39 10.344 9.070 -1.230 1.00 52.14 H new ATOM 0 HD13 LEU A 39 10.483 9.037 0.544 1.00 52.14 H new ATOM 0 HD21 LEU A 39 13.537 8.765 0.585 1.00 35.43 H new ATOM 0 HD22 LEU A 39 12.429 7.826 1.614 1.00 35.43 H new ATOM 0 HD23 LEU A 39 13.613 6.987 0.584 1.00 35.43 H new ATOM 575 N GLU A 40 10.355 3.850 0.785 1.00 13.13 N ATOM 576 CA GLU A 40 9.553 2.702 1.156 1.00 34.31 C ATOM 577 C GLU A 40 8.159 3.238 1.490 1.00 64.33 C ATOM 578 O GLU A 40 7.828 3.445 2.657 1.00 35.30 O ATOM 579 CB GLU A 40 10.214 1.875 2.278 1.00 21.50 C ATOM 580 CG GLU A 40 11.656 1.401 1.998 1.00 64.42 C ATOM 581 CD GLU A 40 12.745 2.440 2.309 1.00 22.20 C ATOM 582 OE1 GLU A 40 13.022 2.687 3.511 1.00 74.32 O ATOM 583 OE2 GLU A 40 13.399 2.957 1.381 1.00 4.40 O ATOM 0 H GLU A 40 10.404 4.562 1.514 1.00 13.13 H new ATOM 0 HA GLU A 40 9.469 1.984 0.340 1.00 34.31 H new ATOM 0 HB2 GLU A 40 10.218 2.472 3.190 1.00 21.50 H new ATOM 0 HB3 GLU A 40 9.594 1.000 2.472 1.00 21.50 H new ATOM 0 HG2 GLU A 40 11.850 0.504 2.586 1.00 64.42 H new ATOM 0 HG3 GLU A 40 11.733 1.117 0.949 1.00 64.42 H new ATOM 588 N SER A 41 7.355 3.514 0.463 1.00 11.21 N ATOM 589 CA SER A 41 6.029 4.109 0.591 1.00 0.41 C ATOM 590 C SER A 41 5.087 3.381 -0.383 1.00 20.14 C ATOM 591 O SER A 41 5.562 2.732 -1.319 1.00 42.41 O ATOM 592 CB SER A 41 6.167 5.614 0.288 1.00 34.54 C ATOM 593 OG SER A 41 5.578 6.455 1.261 1.00 71.11 O ATOM 0 H SER A 41 7.617 3.324 -0.504 1.00 11.21 H new ATOM 0 HA SER A 41 5.608 4.005 1.591 1.00 0.41 H new ATOM 0 HB2 SER A 41 7.225 5.861 0.202 1.00 34.54 H new ATOM 0 HB3 SER A 41 5.712 5.822 -0.680 1.00 34.54 H new ATOM 0 HG SER A 41 4.900 5.953 1.760 1.00 71.11 H new ATOM 598 N LEU A 42 3.766 3.432 -0.176 1.00 24.41 N ATOM 599 CA LEU A 42 2.824 2.756 -1.072 1.00 35.53 C ATOM 600 C LEU A 42 1.466 3.464 -1.034 1.00 4.01 C ATOM 601 O LEU A 42 0.850 3.504 0.040 1.00 74.53 O ATOM 602 CB LEU A 42 2.663 1.291 -0.610 1.00 44.33 C ATOM 603 CG LEU A 42 1.975 0.343 -1.610 1.00 61.43 C ATOM 604 CD1 LEU A 42 0.489 0.599 -1.888 1.00 73.15 C ATOM 605 CD2 LEU A 42 2.719 0.327 -2.942 1.00 41.32 C ATOM 0 H LEU A 42 3.329 3.931 0.599 1.00 24.41 H new ATOM 0 HA LEU A 42 3.204 2.783 -2.093 1.00 35.53 H new ATOM 0 HB2 LEU A 42 3.651 0.892 -0.381 1.00 44.33 H new ATOM 0 HB3 LEU A 42 2.093 1.284 0.319 1.00 44.33 H new ATOM 0 HG LEU A 42 2.019 -0.621 -1.104 1.00 61.43 H new ATOM 0 HD11 LEU A 42 0.122 -0.134 -2.607 1.00 73.15 H new ATOM 0 HD12 LEU A 42 -0.075 0.511 -0.960 1.00 73.15 H new ATOM 0 HD13 LEU A 42 0.363 1.602 -2.295 1.00 73.15 H new ATOM 0 HD21 LEU A 42 2.215 -0.349 -3.632 1.00 41.32 H new ATOM 0 HD22 LEU A 42 2.732 1.332 -3.363 1.00 41.32 H new ATOM 0 HD23 LEU A 42 3.742 -0.013 -2.783 1.00 41.32 H new ATOM 616 N VAL A 43 0.966 3.948 -2.178 1.00 3.01 N ATOM 617 CA VAL A 43 -0.399 4.456 -2.334 1.00 4.43 C ATOM 618 C VAL A 43 -1.041 3.888 -3.610 1.00 73.35 C ATOM 619 O VAL A 43 -0.425 3.712 -4.670 1.00 15.11 O ATOM 620 CB VAL A 43 -0.416 6.009 -2.307 1.00 20.10 C ATOM 621 CG1 VAL A 43 -1.813 6.615 -2.537 1.00 3.24 C ATOM 622 CG2 VAL A 43 0.110 6.583 -0.995 1.00 23.31 C ATOM 0 H VAL A 43 1.512 3.998 -3.038 1.00 3.01 H new ATOM 0 HA VAL A 43 -1.000 4.117 -1.490 1.00 4.43 H new ATOM 0 HB VAL A 43 0.241 6.283 -3.133 1.00 20.10 H new ATOM 0 HG11 VAL A 43 -1.748 7.703 -2.505 1.00 3.24 H new ATOM 0 HG12 VAL A 43 -2.189 6.303 -3.511 1.00 3.24 H new ATOM 0 HG13 VAL A 43 -2.492 6.269 -1.758 1.00 3.24 H new ATOM 0 HG21 VAL A 43 0.074 7.672 -1.034 1.00 23.31 H new ATOM 0 HG22 VAL A 43 -0.508 6.229 -0.169 1.00 23.31 H new ATOM 0 HG23 VAL A 43 1.140 6.259 -0.843 1.00 23.31 H new ATOM 632 N GLY A 44 -2.340 3.620 -3.521 1.00 52.13 N ATOM 633 CA GLY A 44 -3.204 3.274 -4.638 1.00 60.22 C ATOM 634 C GLY A 44 -4.633 2.978 -4.188 1.00 64.45 C ATOM 635 O GLY A 44 -5.360 2.317 -4.939 1.00 12.13 O ATOM 0 H GLY A 44 -2.837 3.640 -2.631 1.00 52.13 H new ATOM 0 HA2 GLY A 44 -3.213 4.094 -5.356 1.00 60.22 H new ATOM 0 HA3 GLY A 44 -2.799 2.403 -5.153 1.00 60.22 H new ATOM 639 N GLY A 45 -5.048 3.400 -2.981 1.00 32.24 N ATOM 640 CA GLY A 45 -6.266 2.933 -2.352 1.00 24.32 C ATOM 641 C GLY A 45 -6.404 1.422 -2.402 1.00 33.21 C ATOM 642 O GLY A 45 -5.402 0.703 -2.425 1.00 35.24 O ATOM 0 H GLY A 45 -4.534 4.080 -2.421 1.00 32.24 H new ATOM 0 HA2 GLY A 45 -6.284 3.262 -1.313 1.00 24.32 H new ATOM 0 HA3 GLY A 45 -7.124 3.389 -2.846 1.00 24.32 H new ATOM 646 N VAL A 46 -7.638 0.935 -2.367 1.00 11.32 N ATOM 647 CA VAL A 46 -8.006 -0.465 -2.491 1.00 63.31 C ATOM 648 C VAL A 46 -9.522 -0.520 -2.652 1.00 23.14 C ATOM 649 O VAL A 46 -10.242 0.274 -2.036 1.00 73.03 O ATOM 650 CB VAL A 46 -7.453 -1.275 -1.294 1.00 14.00 C ATOM 651 CG1 VAL A 46 -7.737 -0.657 0.080 1.00 52.24 C ATOM 652 CG2 VAL A 46 -7.871 -2.748 -1.314 1.00 55.14 C ATOM 0 H VAL A 46 -8.450 1.540 -2.245 1.00 11.32 H new ATOM 0 HA VAL A 46 -7.560 -0.935 -3.368 1.00 63.31 H new ATOM 0 HB VAL A 46 -6.374 -1.228 -1.439 1.00 14.00 H new ATOM 0 HG11 VAL A 46 -7.314 -1.291 0.859 1.00 52.24 H new ATOM 0 HG12 VAL A 46 -7.286 0.334 0.134 1.00 52.24 H new ATOM 0 HG13 VAL A 46 -8.814 -0.573 0.226 1.00 52.24 H new ATOM 0 HG21 VAL A 46 -7.450 -3.258 -0.448 1.00 55.14 H new ATOM 0 HG22 VAL A 46 -8.958 -2.818 -1.283 1.00 55.14 H new ATOM 0 HG23 VAL A 46 -7.503 -3.218 -2.226 1.00 55.14 H new ATOM 662 N ILE A 47 -9.996 -1.420 -3.511 1.00 33.24 N ATOM 663 CA ILE A 47 -11.374 -1.518 -3.968 1.00 55.22 C ATOM 664 C ILE A 47 -11.857 -2.877 -3.465 1.00 62.45 C ATOM 665 O ILE A 47 -11.222 -3.880 -3.792 1.00 31.04 O ATOM 666 CB ILE A 47 -11.419 -1.391 -5.518 1.00 23.20 C ATOM 667 CG1 ILE A 47 -10.721 -0.117 -6.063 1.00 55.15 C ATOM 668 CG2 ILE A 47 -12.865 -1.384 -6.035 1.00 73.55 C ATOM 669 CD1 ILE A 47 -9.231 -0.293 -6.395 1.00 72.23 C ATOM 0 H ILE A 47 -9.397 -2.134 -3.926 1.00 33.24 H new ATOM 0 HA ILE A 47 -12.019 -0.725 -3.590 1.00 55.22 H new ATOM 0 HB ILE A 47 -10.876 -2.264 -5.880 1.00 23.20 H new ATOM 0 HG12 ILE A 47 -11.243 0.210 -6.962 1.00 55.15 H new ATOM 0 HG13 ILE A 47 -10.823 0.680 -5.327 1.00 55.15 H new ATOM 0 HG21 ILE A 47 -12.863 -1.294 -7.121 1.00 73.55 H new ATOM 0 HG22 ILE A 47 -13.358 -2.313 -5.749 1.00 73.55 H new ATOM 0 HG23 ILE A 47 -13.402 -0.540 -5.602 1.00 73.55 H new ATOM 0 HD11 ILE A 47 -8.828 0.648 -6.769 1.00 72.23 H new ATOM 0 HD12 ILE A 47 -8.690 -0.588 -5.496 1.00 72.23 H new ATOM 0 HD13 ILE A 47 -9.117 -1.065 -7.156 1.00 72.23 H new ATOM 680 N PHE A 48 -12.905 -2.929 -2.641 1.00 72.24 N ATOM 681 CA PHE A 48 -13.537 -4.168 -2.172 1.00 61.33 C ATOM 682 C PHE A 48 -14.646 -4.578 -3.143 1.00 75.02 C ATOM 683 O PHE A 48 -15.247 -3.711 -3.776 1.00 41.12 O ATOM 684 CB PHE A 48 -14.176 -3.931 -0.792 1.00 4.11 C ATOM 685 CG PHE A 48 -13.371 -4.380 0.413 1.00 23.21 C ATOM 686 CD1 PHE A 48 -11.964 -4.296 0.438 1.00 44.54 C ATOM 687 CD2 PHE A 48 -14.053 -4.896 1.532 1.00 42.51 C ATOM 688 CE1 PHE A 48 -11.253 -4.685 1.584 1.00 24.21 C ATOM 689 CE2 PHE A 48 -13.343 -5.290 2.675 1.00 61.43 C ATOM 690 CZ PHE A 48 -11.945 -5.171 2.706 1.00 41.53 C ATOM 0 H PHE A 48 -13.351 -2.090 -2.271 1.00 72.24 H new ATOM 0 HA PHE A 48 -12.779 -4.948 -2.110 1.00 61.33 H new ATOM 0 HB2 PHE A 48 -14.379 -2.865 -0.689 1.00 4.11 H new ATOM 0 HB3 PHE A 48 -15.138 -4.442 -0.769 1.00 4.11 H new ATOM 0 HD1 PHE A 48 -11.431 -3.931 -0.428 1.00 44.54 H new ATOM 0 HD2 PHE A 48 -15.129 -4.989 1.510 1.00 42.51 H new ATOM 0 HE1 PHE A 48 -10.176 -4.611 1.603 1.00 24.21 H new ATOM 0 HE2 PHE A 48 -13.871 -5.685 3.530 1.00 61.43 H new ATOM 0 HZ PHE A 48 -11.400 -5.454 3.594 1.00 41.53 H new ATOM 699 N GLU A 49 -15.008 -5.865 -3.172 1.00 32.31 N ATOM 700 CA GLU A 49 -16.148 -6.373 -3.957 1.00 54.15 C ATOM 701 C GLU A 49 -17.456 -5.694 -3.551 1.00 60.31 C ATOM 702 O GLU A 49 -18.342 -5.467 -4.375 1.00 0.14 O ATOM 703 CB GLU A 49 -16.266 -7.885 -3.777 1.00 11.11 C ATOM 704 CG GLU A 49 -15.364 -8.697 -4.717 1.00 40.34 C ATOM 705 CD GLU A 49 -15.954 -8.939 -6.107 1.00 31.44 C ATOM 706 OE1 GLU A 49 -16.735 -8.100 -6.612 1.00 14.54 O ATOM 707 OE2 GLU A 49 -15.646 -9.994 -6.704 1.00 64.33 O ATOM 0 H GLU A 49 -14.518 -6.591 -2.650 1.00 32.31 H new ATOM 0 HA GLU A 49 -15.965 -6.142 -5.006 1.00 54.15 H new ATOM 0 HB2 GLU A 49 -16.020 -8.138 -2.746 1.00 11.11 H new ATOM 0 HB3 GLU A 49 -17.303 -8.180 -3.940 1.00 11.11 H new ATOM 0 HG2 GLU A 49 -14.412 -8.178 -4.825 1.00 40.34 H new ATOM 0 HG3 GLU A 49 -15.151 -9.660 -4.254 1.00 40.34 H new ATOM 712 N ASP A 50 -17.553 -5.345 -2.270 1.00 21.22 N ATOM 713 CA ASP A 50 -18.782 -4.902 -1.623 1.00 63.13 C ATOM 714 C ASP A 50 -19.051 -3.411 -1.831 1.00 74.01 C ATOM 715 O ASP A 50 -20.057 -2.887 -1.357 1.00 12.33 O ATOM 716 CB ASP A 50 -18.697 -5.239 -0.133 1.00 61.15 C ATOM 717 CG ASP A 50 -20.080 -5.522 0.435 1.00 55.33 C ATOM 718 OD1 ASP A 50 -20.718 -6.481 -0.058 1.00 13.33 O ATOM 719 OD2 ASP A 50 -20.468 -4.862 1.422 1.00 63.02 O ATOM 0 H ASP A 50 -16.754 -5.364 -1.636 1.00 21.22 H new ATOM 0 HA ASP A 50 -19.621 -5.426 -2.081 1.00 63.13 H new ATOM 0 HB2 ASP A 50 -18.054 -6.107 0.012 1.00 61.15 H new ATOM 0 HB3 ASP A 50 -18.240 -4.410 0.407 1.00 61.15 H new ATOM 723 N GLY A 51 -18.150 -2.723 -2.537 1.00 13.44 N ATOM 724 CA GLY A 51 -18.287 -1.324 -2.898 1.00 13.14 C ATOM 725 C GLY A 51 -17.819 -0.403 -1.779 1.00 2.24 C ATOM 726 O GLY A 51 -18.593 0.418 -1.276 1.00 22.20 O ATOM 0 H GLY A 51 -17.285 -3.142 -2.879 1.00 13.44 H new ATOM 0 HA2 GLY A 51 -17.709 -1.123 -3.800 1.00 13.14 H new ATOM 0 HA3 GLY A 51 -19.330 -1.110 -3.133 1.00 13.14 H new ATOM 730 N ARG A 52 -16.552 -0.527 -1.375 1.00 21.23 N ATOM 731 CA ARG A 52 -15.916 0.226 -0.305 1.00 13.21 C ATOM 732 C ARG A 52 -14.532 0.625 -0.817 1.00 11.42 C ATOM 733 O ARG A 52 -13.575 -0.130 -0.641 1.00 51.11 O ATOM 734 CB ARG A 52 -15.846 -0.623 0.985 1.00 0.42 C ATOM 735 CG ARG A 52 -17.165 -1.307 1.389 1.00 34.44 C ATOM 736 CD ARG A 52 -16.980 -2.281 2.563 1.00 71.25 C ATOM 737 NE ARG A 52 -16.511 -1.609 3.780 1.00 43.13 N ATOM 738 CZ ARG A 52 -16.086 -2.199 4.900 1.00 60.12 C ATOM 739 NH1 ARG A 52 -16.163 -3.518 5.061 1.00 42.31 N ATOM 740 NH2 ARG A 52 -15.567 -1.456 5.873 1.00 72.35 N ATOM 0 H ARG A 52 -15.914 -1.192 -1.812 1.00 21.23 H new ATOM 0 HA ARG A 52 -16.485 1.118 -0.044 1.00 13.21 H new ATOM 0 HB2 ARG A 52 -15.082 -1.390 0.856 1.00 0.42 H new ATOM 0 HB3 ARG A 52 -15.520 0.017 1.805 1.00 0.42 H new ATOM 0 HG2 ARG A 52 -17.897 -0.547 1.662 1.00 34.44 H new ATOM 0 HG3 ARG A 52 -17.569 -1.846 0.532 1.00 34.44 H new ATOM 0 HD2 ARG A 52 -17.926 -2.781 2.769 1.00 71.25 H new ATOM 0 HD3 ARG A 52 -16.266 -3.055 2.280 1.00 71.25 H new ATOM 0 HE ARG A 52 -16.509 -0.589 3.770 1.00 43.13 H new ATOM 0 HH11 ARG A 52 -16.553 -4.100 4.320 1.00 42.31 H new ATOM 0 HH12 ARG A 52 -15.832 -3.946 5.925 1.00 42.31 H new ATOM 0 HH21 ARG A 52 -15.496 -0.445 5.760 1.00 72.35 H new ATOM 0 HH22 ARG A 52 -15.240 -1.897 6.732 1.00 72.35 H new ATOM 751 N HIS A 53 -14.420 1.753 -1.518 1.00 12.40 N ATOM 752 CA HIS A 53 -13.132 2.271 -1.980 1.00 53.54 C ATOM 753 C HIS A 53 -12.520 3.076 -0.836 1.00 24.42 C ATOM 754 O HIS A 53 -13.129 4.037 -0.356 1.00 4.42 O ATOM 755 CB HIS A 53 -13.304 3.131 -3.243 1.00 74.05 C ATOM 756 CG HIS A 53 -12.034 3.639 -3.908 1.00 74.45 C ATOM 757 ND1 HIS A 53 -10.780 3.077 -3.905 1.00 20.03 N flip ATOM 758 CD2 HIS A 53 -11.964 4.766 -4.696 1.00 21.14 C flip ATOM 759 CE1 HIS A 53 -9.938 3.876 -4.695 1.00 15.14 C flip ATOM 760 NE2 HIS A 53 -10.704 4.887 -5.142 1.00 43.01 N flip ATOM 0 H HIS A 53 -15.217 2.332 -1.781 1.00 12.40 H new ATOM 0 HA HIS A 53 -12.469 1.450 -2.253 1.00 53.54 H new ATOM 0 HB2 HIS A 53 -13.861 2.549 -3.977 1.00 74.05 H new ATOM 0 HB3 HIS A 53 -13.920 3.993 -2.985 1.00 74.05 H new ATOM 0 HD2 HIS A 53 -12.781 5.436 -4.917 1.00 21.14 H new ATOM 0 HE1 HIS A 53 -8.891 3.712 -4.901 1.00 15.14 H new ATOM 0 HE2 HIS A 53 -10.372 5.644 -5.740 1.00 43.01 H new ATOM 767 N TYR A 54 -11.318 2.693 -0.407 1.00 24.00 N ATOM 768 CA TYR A 54 -10.554 3.420 0.597 1.00 52.33 C ATOM 769 C TYR A 54 -9.233 3.836 -0.033 1.00 0.12 C ATOM 770 O TYR A 54 -8.666 3.063 -0.803 1.00 0.42 O ATOM 771 CB TYR A 54 -10.314 2.522 1.816 1.00 1.32 C ATOM 772 CG TYR A 54 -11.550 2.228 2.646 1.00 11.53 C ATOM 773 CD1 TYR A 54 -11.989 3.169 3.591 1.00 40.31 C ATOM 774 CD2 TYR A 54 -12.250 1.018 2.502 1.00 74.32 C ATOM 775 CE1 TYR A 54 -13.083 2.895 4.425 1.00 11.42 C ATOM 776 CE2 TYR A 54 -13.323 0.715 3.362 1.00 62.43 C ATOM 777 CZ TYR A 54 -13.717 1.635 4.361 1.00 21.03 C ATOM 778 OH TYR A 54 -14.676 1.304 5.274 1.00 24.20 O ATOM 0 H TYR A 54 -10.845 1.858 -0.753 1.00 24.00 H new ATOM 0 HA TYR A 54 -11.098 4.303 0.932 1.00 52.33 H new ATOM 0 HB2 TYR A 54 -9.890 1.577 1.475 1.00 1.32 H new ATOM 0 HB3 TYR A 54 -9.568 2.994 2.456 1.00 1.32 H new ATOM 0 HD1 TYR A 54 -11.478 4.116 3.677 1.00 40.31 H new ATOM 0 HD2 TYR A 54 -11.964 0.319 1.730 1.00 74.32 H new ATOM 0 HE1 TYR A 54 -13.440 3.646 5.114 1.00 11.42 H new ATOM 0 HE2 TYR A 54 -13.847 -0.224 3.258 1.00 62.43 H new ATOM 0 HH TYR A 54 -15.140 2.115 5.569 1.00 24.20 H new ATOM 787 N THR A 55 -8.723 5.020 0.291 1.00 1.34 N ATOM 788 CA THR A 55 -7.330 5.407 0.078 1.00 51.13 C ATOM 789 C THR A 55 -6.501 4.776 1.206 1.00 0.41 C ATOM 790 O THR A 55 -7.038 4.406 2.254 1.00 15.50 O ATOM 791 CB THR A 55 -7.254 6.943 0.001 1.00 3.24 C ATOM 792 OG1 THR A 55 -7.936 7.579 1.069 1.00 60.41 O ATOM 793 CG2 THR A 55 -7.913 7.408 -1.297 1.00 52.05 C ATOM 0 H THR A 55 -9.281 5.758 0.721 1.00 1.34 H new ATOM 0 HA THR A 55 -6.918 5.042 -0.863 1.00 51.13 H new ATOM 0 HB THR A 55 -6.199 7.211 0.052 1.00 3.24 H new ATOM 0 HG1 THR A 55 -7.857 8.551 0.975 1.00 60.41 H new ATOM 0 HG21 THR A 55 -7.864 8.495 -1.361 1.00 52.05 H new ATOM 0 HG22 THR A 55 -7.390 6.971 -2.148 1.00 52.05 H new ATOM 0 HG23 THR A 55 -8.956 7.090 -1.310 1.00 52.05 H new ATOM 801 N PHE A 56 -5.205 4.594 0.974 1.00 23.23 N ATOM 802 CA PHE A 56 -4.268 3.870 1.822 1.00 23.12 C ATOM 803 C PHE A 56 -2.924 4.532 1.544 1.00 12.32 C ATOM 804 O PHE A 56 -2.576 4.695 0.371 1.00 75.52 O ATOM 805 CB PHE A 56 -4.256 2.371 1.435 1.00 33.51 C ATOM 806 CG PHE A 56 -4.450 1.363 2.554 1.00 72.11 C ATOM 807 CD1 PHE A 56 -5.596 1.406 3.366 1.00 52.42 C ATOM 808 CD2 PHE A 56 -3.519 0.327 2.740 1.00 22.24 C ATOM 809 CE1 PHE A 56 -5.756 0.489 4.420 1.00 33.34 C ATOM 810 CE2 PHE A 56 -3.706 -0.631 3.755 1.00 42.45 C ATOM 811 CZ PHE A 56 -4.813 -0.534 4.614 1.00 63.04 C ATOM 0 H PHE A 56 -4.756 4.971 0.139 1.00 23.23 H new ATOM 0 HA PHE A 56 -4.525 3.908 2.881 1.00 23.12 H new ATOM 0 HB2 PHE A 56 -5.038 2.207 0.694 1.00 33.51 H new ATOM 0 HB3 PHE A 56 -3.305 2.156 0.948 1.00 33.51 H new ATOM 0 HD1 PHE A 56 -6.358 2.148 3.179 1.00 52.42 H new ATOM 0 HD2 PHE A 56 -2.652 0.265 2.099 1.00 22.24 H new ATOM 0 HE1 PHE A 56 -6.606 0.571 5.082 1.00 33.34 H new ATOM 0 HE2 PHE A 56 -2.999 -1.439 3.873 1.00 42.45 H new ATOM 0 HZ PHE A 56 -4.939 -1.242 5.420 1.00 63.04 H new ATOM 820 N VAL A 57 -2.206 4.937 2.589 1.00 33.10 N ATOM 821 CA VAL A 57 -0.862 5.478 2.502 1.00 72.54 C ATOM 822 C VAL A 57 -0.058 4.841 3.623 1.00 12.24 C ATOM 823 O VAL A 57 -0.309 5.063 4.808 1.00 63.53 O ATOM 824 CB VAL A 57 -0.859 7.022 2.467 1.00 54.41 C ATOM 825 CG1 VAL A 57 -1.569 7.703 3.636 1.00 43.22 C ATOM 826 CG2 VAL A 57 0.570 7.570 2.382 1.00 61.25 C ATOM 0 H VAL A 57 -2.558 4.894 3.545 1.00 33.10 H new ATOM 0 HA VAL A 57 -0.381 5.225 1.557 1.00 72.54 H new ATOM 0 HB VAL A 57 -1.429 7.263 1.570 1.00 54.41 H new ATOM 0 HG11 VAL A 57 -1.510 8.785 3.517 1.00 43.22 H new ATOM 0 HG12 VAL A 57 -2.615 7.396 3.655 1.00 43.22 H new ATOM 0 HG13 VAL A 57 -1.089 7.414 4.571 1.00 43.22 H new ATOM 0 HG21 VAL A 57 0.541 8.659 2.359 1.00 61.25 H new ATOM 0 HG22 VAL A 57 1.138 7.240 3.252 1.00 61.25 H new ATOM 0 HG23 VAL A 57 1.048 7.200 1.475 1.00 61.25 H new ATOM 836 N TYR A 58 0.846 3.950 3.228 1.00 52.22 N ATOM 837 CA TYR A 58 1.869 3.427 4.111 1.00 51.22 C ATOM 838 C TYR A 58 3.058 4.365 3.982 1.00 62.52 C ATOM 839 O TYR A 58 3.666 4.419 2.913 1.00 63.21 O ATOM 840 CB TYR A 58 2.239 1.987 3.725 1.00 34.40 C ATOM 841 CG TYR A 58 3.289 1.350 4.623 1.00 74.23 C ATOM 842 CD1 TYR A 58 3.243 1.526 6.022 1.00 11.00 C ATOM 843 CD2 TYR A 58 4.330 0.591 4.053 1.00 21.41 C ATOM 844 CE1 TYR A 58 4.256 0.994 6.836 1.00 11.01 C ATOM 845 CE2 TYR A 58 5.335 0.040 4.869 1.00 23.20 C ATOM 846 CZ TYR A 58 5.316 0.258 6.265 1.00 44.44 C ATOM 847 OH TYR A 58 6.361 -0.151 7.037 1.00 74.13 O ATOM 0 H TYR A 58 0.885 3.572 2.281 1.00 52.22 H new ATOM 0 HA TYR A 58 1.523 3.383 5.144 1.00 51.22 H new ATOM 0 HB2 TYR A 58 1.338 1.374 3.747 1.00 34.40 H new ATOM 0 HB3 TYR A 58 2.604 1.981 2.698 1.00 34.40 H new ATOM 0 HD1 TYR A 58 2.425 2.072 6.469 1.00 11.00 H new ATOM 0 HD2 TYR A 58 4.357 0.431 2.985 1.00 21.41 H new ATOM 0 HE1 TYR A 58 4.224 1.149 7.904 1.00 11.01 H new ATOM 0 HE2 TYR A 58 6.123 -0.551 4.427 1.00 23.20 H new ATOM 0 HH TYR A 58 6.749 0.622 7.498 1.00 74.13 H new ATOM 856 N GLU A 59 3.356 5.116 5.039 1.00 63.22 N ATOM 857 CA GLU A 59 4.458 6.064 5.113 1.00 35.44 C ATOM 858 C GLU A 59 5.300 5.701 6.340 1.00 2.11 C ATOM 859 O GLU A 59 4.957 6.047 7.469 1.00 52.42 O ATOM 860 CB GLU A 59 3.952 7.524 5.122 1.00 32.50 C ATOM 861 CG GLU A 59 2.818 7.821 6.120 1.00 55.34 C ATOM 862 CD GLU A 59 2.912 9.214 6.753 1.00 24.31 C ATOM 863 OE1 GLU A 59 3.864 9.463 7.535 1.00 72.33 O ATOM 864 OE2 GLU A 59 2.036 10.080 6.500 1.00 64.15 O ATOM 0 H GLU A 59 2.812 5.077 5.901 1.00 63.22 H new ATOM 0 HA GLU A 59 5.086 5.998 4.225 1.00 35.44 H new ATOM 0 HB2 GLU A 59 4.792 8.181 5.346 1.00 32.50 H new ATOM 0 HB3 GLU A 59 3.607 7.778 4.120 1.00 32.50 H new ATOM 0 HG2 GLU A 59 1.860 7.727 5.608 1.00 55.34 H new ATOM 0 HG3 GLU A 59 2.833 7.070 6.910 1.00 55.34 H new ATOM 869 N ASN A 60 6.401 4.971 6.129 1.00 21.42 N ATOM 870 CA ASN A 60 7.358 4.503 7.140 1.00 32.52 C ATOM 871 C ASN A 60 6.741 3.483 8.107 1.00 33.10 C ATOM 872 O ASN A 60 7.078 2.296 8.083 1.00 24.50 O ATOM 873 CB ASN A 60 8.009 5.693 7.875 1.00 43.24 C ATOM 874 CG ASN A 60 9.298 5.280 8.565 1.00 11.01 C ATOM 875 OD1 ASN A 60 10.317 5.096 7.913 1.00 0.34 O ATOM 876 ND2 ASN A 60 9.305 5.157 9.881 1.00 72.52 N ATOM 0 H ASN A 60 6.665 4.672 5.190 1.00 21.42 H new ATOM 0 HA ASN A 60 8.150 3.969 6.616 1.00 32.52 H new ATOM 0 HB2 ASN A 60 8.215 6.493 7.164 1.00 43.24 H new ATOM 0 HB3 ASN A 60 7.312 6.093 8.612 1.00 43.24 H new ATOM 0 HD21 ASN A 60 10.167 4.906 10.365 1.00 72.52 H new ATOM 0 HD22 ASN A 60 8.448 5.313 10.412 1.00 72.52 H new ATOM 882 N GLU A 61 5.856 3.953 8.982 1.00 13.21 N ATOM 883 CA GLU A 61 5.197 3.244 10.070 1.00 41.03 C ATOM 884 C GLU A 61 3.766 3.752 10.302 1.00 52.04 C ATOM 885 O GLU A 61 2.982 3.067 10.958 1.00 12.11 O ATOM 886 CB GLU A 61 6.039 3.394 11.349 1.00 74.24 C ATOM 887 CG GLU A 61 7.334 2.593 11.202 1.00 35.53 C ATOM 888 CD GLU A 61 8.219 2.520 12.445 1.00 41.13 C ATOM 889 OE1 GLU A 61 7.752 2.746 13.583 1.00 52.25 O ATOM 890 OE2 GLU A 61 9.436 2.272 12.265 1.00 73.54 O ATOM 0 H GLU A 61 5.557 4.927 8.942 1.00 13.21 H new ATOM 0 HA GLU A 61 5.119 2.191 9.799 1.00 41.03 H new ATOM 0 HB2 GLU A 61 6.267 4.445 11.526 1.00 74.24 H new ATOM 0 HB3 GLU A 61 5.475 3.040 12.212 1.00 74.24 H new ATOM 0 HG2 GLU A 61 7.078 1.577 10.902 1.00 35.53 H new ATOM 0 HG3 GLU A 61 7.917 3.028 10.390 1.00 35.53 H new ATOM 895 N ASP A 62 3.396 4.907 9.741 1.00 40.15 N ATOM 896 CA ASP A 62 2.027 5.400 9.697 1.00 74.43 C ATOM 897 C ASP A 62 1.363 4.665 8.531 1.00 22.53 C ATOM 898 O ASP A 62 1.720 4.894 7.375 1.00 72.45 O ATOM 899 CB ASP A 62 2.012 6.923 9.448 1.00 43.13 C ATOM 900 CG ASP A 62 1.709 7.781 10.667 1.00 13.24 C ATOM 901 OD1 ASP A 62 0.512 7.957 11.007 1.00 23.21 O ATOM 902 OD2 ASP A 62 2.671 8.366 11.219 1.00 75.31 O ATOM 0 H ASP A 62 4.062 5.537 9.295 1.00 40.15 H new ATOM 0 HA ASP A 62 1.504 5.223 10.637 1.00 74.43 H new ATOM 0 HB2 ASP A 62 2.983 7.218 9.049 1.00 43.13 H new ATOM 0 HB3 ASP A 62 1.271 7.141 8.678 1.00 43.13 H new ATOM 906 N LEU A 63 0.421 3.758 8.791 1.00 61.43 N ATOM 907 CA LEU A 63 -0.429 3.206 7.744 1.00 42.25 C ATOM 908 C LEU A 63 -1.784 3.889 7.856 1.00 44.15 C ATOM 909 O LEU A 63 -2.704 3.394 8.512 1.00 62.33 O ATOM 910 CB LEU A 63 -0.497 1.676 7.795 1.00 42.34 C ATOM 911 CG LEU A 63 -0.791 1.066 6.407 1.00 51.32 C ATOM 912 CD1 LEU A 63 -1.200 -0.388 6.621 1.00 54.45 C ATOM 913 CD2 LEU A 63 -1.878 1.750 5.556 1.00 22.51 C ATOM 0 H LEU A 63 0.229 3.391 9.723 1.00 61.43 H new ATOM 0 HA LEU A 63 -0.009 3.410 6.759 1.00 42.25 H new ATOM 0 HB2 LEU A 63 0.447 1.283 8.172 1.00 42.34 H new ATOM 0 HB3 LEU A 63 -1.272 1.370 8.498 1.00 42.34 H new ATOM 0 HG LEU A 63 0.128 1.200 5.836 1.00 51.32 H new ATOM 0 HD11 LEU A 63 -1.416 -0.851 5.658 1.00 54.45 H new ATOM 0 HD12 LEU A 63 -0.387 -0.927 7.109 1.00 54.45 H new ATOM 0 HD13 LEU A 63 -2.090 -0.427 7.250 1.00 54.45 H new ATOM 0 HD21 LEU A 63 -1.984 1.222 4.608 1.00 22.51 H new ATOM 0 HD22 LEU A 63 -2.827 1.727 6.092 1.00 22.51 H new ATOM 0 HD23 LEU A 63 -1.593 2.785 5.365 1.00 22.51 H new ATOM 924 N VAL A 64 -1.877 5.074 7.261 1.00 4.12 N ATOM 925 CA VAL A 64 -3.084 5.885 7.262 1.00 61.32 C ATOM 926 C VAL A 64 -4.005 5.386 6.145 1.00 34.42 C ATOM 927 O VAL A 64 -3.553 4.824 5.142 1.00 33.20 O ATOM 928 CB VAL A 64 -2.734 7.377 7.066 1.00 75.33 C ATOM 929 CG1 VAL A 64 -3.858 8.276 7.586 1.00 54.25 C ATOM 930 CG2 VAL A 64 -1.415 7.813 7.724 1.00 41.31 C ATOM 0 H VAL A 64 -1.101 5.503 6.757 1.00 4.12 H new ATOM 0 HA VAL A 64 -3.593 5.793 8.221 1.00 61.32 H new ATOM 0 HB VAL A 64 -2.610 7.491 5.989 1.00 75.33 H new ATOM 0 HG11 VAL A 64 -3.587 9.321 7.436 1.00 54.25 H new ATOM 0 HG12 VAL A 64 -4.778 8.059 7.044 1.00 54.25 H new ATOM 0 HG13 VAL A 64 -4.011 8.090 8.649 1.00 54.25 H new ATOM 0 HG21 VAL A 64 -1.248 8.874 7.536 1.00 41.31 H new ATOM 0 HG22 VAL A 64 -1.469 7.639 8.799 1.00 41.31 H new ATOM 0 HG23 VAL A 64 -0.591 7.236 7.304 1.00 41.31 H new ATOM 940 N TYR A 65 -5.304 5.634 6.284 1.00 24.21 N ATOM 941 CA TYR A 65 -6.314 5.316 5.288 1.00 13.53 C ATOM 942 C TYR A 65 -7.527 6.211 5.518 1.00 64.12 C ATOM 943 O TYR A 65 -7.678 6.781 6.601 1.00 54.51 O ATOM 944 CB TYR A 65 -6.701 3.841 5.436 1.00 32.10 C ATOM 945 CG TYR A 65 -7.118 3.434 6.834 1.00 24.42 C ATOM 946 CD1 TYR A 65 -8.416 3.716 7.297 1.00 33.34 C ATOM 947 CD2 TYR A 65 -6.181 2.823 7.689 1.00 11.14 C ATOM 948 CE1 TYR A 65 -8.780 3.379 8.611 1.00 22.21 C ATOM 949 CE2 TYR A 65 -6.537 2.501 9.008 1.00 64.44 C ATOM 950 CZ TYR A 65 -7.837 2.784 9.475 1.00 15.31 C ATOM 951 OH TYR A 65 -8.192 2.509 10.757 1.00 51.52 O ATOM 0 H TYR A 65 -5.691 6.075 7.118 1.00 24.21 H new ATOM 0 HA TYR A 65 -5.933 5.486 4.281 1.00 13.53 H new ATOM 0 HB2 TYR A 65 -7.519 3.623 4.750 1.00 32.10 H new ATOM 0 HB3 TYR A 65 -5.856 3.225 5.130 1.00 32.10 H new ATOM 0 HD1 TYR A 65 -9.132 4.191 6.643 1.00 33.34 H new ATOM 0 HD2 TYR A 65 -5.187 2.602 7.329 1.00 11.14 H new ATOM 0 HE1 TYR A 65 -9.783 3.576 8.960 1.00 22.21 H new ATOM 0 HE2 TYR A 65 -5.816 2.037 9.665 1.00 64.44 H new ATOM 0 HH TYR A 65 -7.435 2.100 11.226 1.00 51.52 H new ATOM 960 N GLU A 66 -8.422 6.300 4.536 1.00 53.43 N ATOM 961 CA GLU A 66 -9.711 6.969 4.680 1.00 41.33 C ATOM 962 C GLU A 66 -10.620 6.545 3.528 1.00 73.14 C ATOM 963 O GLU A 66 -10.151 5.912 2.582 1.00 23.41 O ATOM 964 CB GLU A 66 -9.512 8.497 4.737 1.00 23.13 C ATOM 965 CG GLU A 66 -10.234 9.077 5.962 1.00 54.23 C ATOM 966 CD GLU A 66 -9.698 10.452 6.347 1.00 15.32 C ATOM 967 OE1 GLU A 66 -8.487 10.551 6.647 1.00 24.13 O ATOM 968 OE2 GLU A 66 -10.488 11.419 6.411 1.00 24.32 O ATOM 0 H GLU A 66 -8.270 5.905 3.608 1.00 53.43 H new ATOM 0 HA GLU A 66 -10.189 6.677 5.615 1.00 41.33 H new ATOM 0 HB2 GLU A 66 -8.449 8.732 4.787 1.00 23.13 H new ATOM 0 HB3 GLU A 66 -9.897 8.956 3.827 1.00 23.13 H new ATOM 0 HG2 GLU A 66 -11.301 9.150 5.752 1.00 54.23 H new ATOM 0 HG3 GLU A 66 -10.121 8.395 6.805 1.00 54.23 H new ATOM 973 N GLU A 67 -11.921 6.831 3.609 1.00 61.11 N ATOM 974 CA GLU A 67 -12.859 6.568 2.518 1.00 55.14 C ATOM 975 C GLU A 67 -12.526 7.508 1.360 1.00 71.23 C ATOM 976 O GLU A 67 -12.130 8.653 1.590 1.00 15.33 O ATOM 977 CB GLU A 67 -14.296 6.793 3.016 1.00 74.14 C ATOM 978 CG GLU A 67 -15.359 6.380 1.977 1.00 63.22 C ATOM 979 CD GLU A 67 -16.800 6.734 2.375 1.00 52.22 C ATOM 980 OE1 GLU A 67 -17.045 7.117 3.539 1.00 54.55 O ATOM 981 OE2 GLU A 67 -17.724 6.498 1.559 1.00 61.15 O ATOM 0 H GLU A 67 -12.353 7.251 4.432 1.00 61.11 H new ATOM 0 HA GLU A 67 -12.776 5.536 2.176 1.00 55.14 H new ATOM 0 HB2 GLU A 67 -14.451 6.225 3.933 1.00 74.14 H new ATOM 0 HB3 GLU A 67 -14.429 7.846 3.266 1.00 74.14 H new ATOM 0 HG2 GLU A 67 -15.128 6.861 1.027 1.00 63.22 H new ATOM 0 HG3 GLU A 67 -15.293 5.304 1.814 1.00 63.22 H new ATOM 986 N GLU A 68 -12.687 7.053 0.120 1.00 75.34 N ATOM 987 CA GLU A 68 -12.648 7.936 -1.035 1.00 71.13 C ATOM 988 C GLU A 68 -14.004 8.639 -1.147 1.00 75.04 C ATOM 989 O GLU A 68 -15.016 7.999 -1.447 1.00 0.11 O ATOM 990 CB GLU A 68 -12.251 7.138 -2.290 1.00 2.31 C ATOM 991 CG GLU A 68 -11.169 7.868 -3.094 1.00 21.42 C ATOM 992 CD GLU A 68 -11.710 9.050 -3.883 1.00 42.25 C ATOM 993 OE1 GLU A 68 -12.036 10.074 -3.251 1.00 0.14 O ATOM 994 OE2 GLU A 68 -11.736 8.942 -5.136 1.00 22.54 O ATOM 0 H GLU A 68 -12.846 6.072 -0.108 1.00 75.34 H new ATOM 0 HA GLU A 68 -11.888 8.710 -0.926 1.00 71.13 H new ATOM 0 HB2 GLU A 68 -11.887 6.153 -1.997 1.00 2.31 H new ATOM 0 HB3 GLU A 68 -13.129 6.981 -2.917 1.00 2.31 H new ATOM 0 HG2 GLU A 68 -10.392 8.217 -2.414 1.00 21.42 H new ATOM 0 HG3 GLU A 68 -10.698 7.165 -3.781 1.00 21.42 H new