USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot 180:sc= -0.103 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.0241 K(o=-0.13,f=-0.99) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.228 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 178:sc= -0.0698 (180deg=-0.081) USER MOD Single : A 1 MET N :NH3+ -177:sc= 1.21 (180deg=1.2) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 179:sc= 1.27 (180deg=1.24) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 1.23 (180deg=1.06) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0589 USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= 1.22 (180deg=0.99) USER MOD Single : A 29 LYS NZ :NH3+ 140:sc= 1.22 (180deg=0.314) USER MOD Single : A 31 GLN : amide:sc= -0.252 X(o=-0.25,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= 0.577 (180deg=0.16) USER MOD Single : A 40 GLN : amide:sc= 0.778 K(o=0.78,f=-1.3!) USER MOD Single : A 41 GLN : amide:sc= -0.0544 K(o=-0.054,f=-3.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -50:sc= 1.38 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.332 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -171:sc= -0.0183 (180deg=-0.114) USER MOD Single : A 65 SER OG : rot 123:sc= -0.148 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.0293 USER MOD Single : A 68 HIS : no HE2:sc= 0.266 K(o=0.27,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.656 -7.286 -5.048 1.00 9.67 N ATOM 2 CA MET A 1 11.532 -7.603 -3.679 1.00 10.38 C ATOM 3 C MET A 1 10.078 -7.857 -3.303 1.00 9.62 C ATOM 4 O MET A 1 9.132 -7.474 -4.021 1.00 9.62 O ATOM 5 CB MET A 1 12.237 -6.523 -2.835 1.00 13.77 C ATOM 6 CG MET A 1 11.402 -5.231 -2.684 1.00 16.29 C ATOM 7 SD MET A 1 12.195 -3.993 -1.736 1.00 17.17 S ATOM 8 CE MET A 1 10.714 -3.072 -1.511 1.00 16.11 C ATOM 0 H1 MET A 1 12.661 -7.168 -5.287 1.00 9.67 H new ATOM 0 H2 MET A 1 11.252 -8.055 -5.620 1.00 9.67 H new ATOM 0 H3 MET A 1 11.147 -6.401 -5.247 1.00 9.67 H new ATOM 0 HA MET A 1 12.039 -8.543 -3.461 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.453 -6.927 -1.846 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.194 -6.278 -3.295 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.181 -4.833 -3.674 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.447 -5.477 -2.219 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.917 -2.203 -0.885 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.340 -2.741 -2.480 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.965 -3.700 -1.028 1.00 16.11 H new ATOM 20 N GLN A 2 9.825 -8.520 -2.143 1.00 9.27 N ATOM 21 CA GLN A 2 8.543 -9.005 -1.654 1.00 9.07 C ATOM 22 C GLN A 2 8.167 -8.268 -0.365 1.00 8.72 C ATOM 23 O GLN A 2 8.937 -8.186 0.601 1.00 8.22 O ATOM 24 CB GLN A 2 8.610 -10.486 -1.340 1.00 14.46 C ATOM 25 CG GLN A 2 7.245 -11.215 -1.202 1.00 17.01 C ATOM 26 CD GLN A 2 7.388 -12.722 -0.991 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.565 -13.141 0.178 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.358 -13.543 -2.038 1.00 19.49 N ATOM 0 H GLN A 2 10.579 -8.736 -1.491 1.00 9.27 H new ATOM 0 HA GLN A 2 7.801 -8.827 -2.432 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.185 -10.978 -2.125 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.164 -10.615 -0.410 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.695 -10.788 -0.364 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.651 -11.034 -2.098 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.212 -13.169 -2.976 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.481 -14.546 -1.903 1.00 19.49 H new ATOM 37 N ILE A 3 6.866 -7.855 -0.291 1.00 5.87 N ATOM 38 CA ILE A 3 6.323 -7.050 0.837 1.00 5.07 C ATOM 39 C ILE A 3 4.926 -7.629 1.081 1.00 4.01 C ATOM 40 O ILE A 3 4.346 -8.398 0.385 1.00 4.61 O ATOM 41 CB ILE A 3 6.302 -5.494 0.731 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.346 -5.031 -0.355 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.752 -4.930 0.597 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.053 -3.519 -0.387 1.00 10.83 C ATOM 0 H ILE A 3 6.173 -8.071 -1.008 1.00 5.87 H new ATOM 0 HA ILE A 3 7.022 -7.148 1.668 1.00 5.07 H new ATOM 0 HB ILE A 3 5.907 -5.075 1.657 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.755 -5.324 -1.322 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.402 -5.563 -0.234 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.714 -3.843 0.524 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.336 -5.215 1.472 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.219 -5.337 -0.299 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.360 -3.300 -1.199 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.609 -3.214 0.561 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.982 -2.972 -0.545 1.00 10.83 H new ATOM 56 N PHE A 4 4.465 -7.248 2.276 1.00 4.55 N ATOM 57 CA PHE A 4 3.284 -7.772 2.939 1.00 4.68 C ATOM 58 C PHE A 4 2.387 -6.588 3.157 1.00 5.30 C ATOM 59 O PHE A 4 2.807 -5.414 3.364 1.00 5.58 O ATOM 60 CB PHE A 4 3.547 -8.456 4.285 1.00 4.83 C ATOM 61 CG PHE A 4 4.491 -9.604 4.104 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.203 -10.667 3.223 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.766 -9.607 4.693 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.106 -11.723 3.018 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.673 -10.628 4.508 1.00 10.61 C ATOM 66 CZ PHE A 4 6.339 -11.764 3.687 1.00 8.90 C ATOM 0 H PHE A 4 4.934 -6.530 2.828 1.00 4.55 H new ATOM 0 HA PHE A 4 2.854 -8.552 2.310 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.966 -7.738 4.990 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.608 -8.811 4.711 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.263 -10.669 2.692 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.048 -8.773 5.318 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.847 -12.517 2.334 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.642 -10.576 4.982 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.006 -12.608 3.591 1.00 8.90 H new ATOM 76 N VAL A 5 1.105 -6.837 3.001 1.00 4.44 N ATOM 77 CA VAL A 5 0.056 -5.889 3.212 1.00 3.87 C ATOM 78 C VAL A 5 -0.937 -6.529 4.114 1.00 4.93 C ATOM 79 O VAL A 5 -1.406 -7.663 3.860 1.00 6.84 O ATOM 80 CB VAL A 5 -0.532 -5.283 1.959 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.625 -4.290 2.391 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.570 -4.559 1.177 1.00 9.13 C ATOM 0 H VAL A 5 0.760 -7.752 2.710 1.00 4.44 H new ATOM 0 HA VAL A 5 0.471 -5.000 3.687 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.959 -6.052 1.315 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.071 -3.833 1.508 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.394 -4.818 2.954 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.185 -3.514 3.017 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.147 -4.121 0.273 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.997 -3.770 1.796 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.350 -5.270 0.905 1.00 9.13 H new ATOM 92 N LYS A 6 -1.347 -5.881 5.244 1.00 6.04 N ATOM 93 CA LYS A 6 -2.309 -6.524 6.128 1.00 6.12 C ATOM 94 C LYS A 6 -3.582 -5.725 6.351 1.00 6.57 C ATOM 95 O LYS A 6 -3.544 -4.557 6.792 1.00 5.76 O ATOM 96 CB LYS A 6 -1.624 -6.686 7.485 1.00 7.45 C ATOM 97 CG LYS A 6 -2.320 -7.632 8.508 1.00 11.12 C ATOM 98 CD LYS A 6 -1.410 -7.811 9.683 1.00 14.54 C ATOM 99 CE LYS A 6 -1.923 -8.796 10.807 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.871 -10.217 10.333 1.00 20.55 N ATOM 0 H LYS A 6 -1.031 -4.956 5.537 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.605 -7.464 5.662 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.612 -7.054 7.314 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.532 -5.700 7.940 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.273 -7.210 8.827 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.537 -8.595 8.047 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.447 -8.173 9.321 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.234 -6.835 10.135 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.311 -8.684 11.702 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.945 -8.538 11.085 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.196 -10.848 11.093 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.487 -10.329 9.502 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.894 -10.461 10.075 1.00 20.55 H new ATOM 114 N THR A 7 -4.756 -6.387 6.060 1.00 7.41 N ATOM 115 CA THR A 7 -6.079 -5.801 6.357 1.00 7.48 C ATOM 116 C THR A 7 -6.337 -5.559 7.850 1.00 8.75 C ATOM 117 O THR A 7 -5.635 -6.019 8.704 1.00 8.58 O ATOM 118 CB THR A 7 -7.248 -6.479 5.663 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.593 -7.687 6.266 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.962 -6.674 4.144 1.00 9.17 C ATOM 0 H THR A 7 -4.794 -7.310 5.628 1.00 7.41 H new ATOM 0 HA THR A 7 -6.018 -4.812 5.902 1.00 7.48 H new ATOM 0 HB THR A 7 -8.106 -5.815 5.767 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.350 -8.087 5.788 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.815 -7.161 3.673 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.796 -5.703 3.678 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.075 -7.294 4.018 1.00 9.17 H new ATOM 128 N LEU A 8 -7.473 -4.798 8.106 1.00 9.84 N ATOM 129 CA LEU A 8 -8.088 -4.547 9.431 1.00 14.15 C ATOM 130 C LEU A 8 -8.507 -5.818 10.111 1.00 17.37 C ATOM 131 O LEU A 8 -8.329 -6.062 11.288 1.00 17.01 O ATOM 132 CB LEU A 8 -9.270 -3.541 9.381 1.00 16.63 C ATOM 133 CG LEU A 8 -8.898 -2.056 9.143 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.126 -1.066 8.907 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.009 -1.445 10.212 1.00 18.59 C ATOM 0 H LEU A 8 -7.985 -4.338 7.353 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.301 -4.084 10.026 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.952 -3.854 8.590 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.818 -3.610 10.321 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.340 -2.141 8.211 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.753 -0.054 8.751 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.687 -1.385 8.029 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.779 -1.081 9.780 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.801 -0.405 9.962 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.515 -1.492 11.176 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.072 -1.999 10.266 1.00 18.59 H new ATOM 147 N THR A 9 -9.130 -6.742 9.318 1.00 18.33 N ATOM 148 CA THR A 9 -9.422 -8.062 9.842 1.00 19.24 C ATOM 149 C THR A 9 -8.220 -8.976 9.989 1.00 19.48 C ATOM 150 O THR A 9 -8.220 -10.021 10.692 1.00 23.14 O ATOM 151 CB THR A 9 -10.537 -8.792 9.127 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.295 -9.066 7.764 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.796 -7.931 9.259 1.00 19.70 C ATOM 0 H THR A 9 -9.420 -6.582 8.353 1.00 18.33 H new ATOM 0 HA THR A 9 -9.771 -7.824 10.847 1.00 19.24 H new ATOM 0 HB THR A 9 -10.636 -9.771 9.595 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.064 -9.539 7.384 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.628 -8.423 8.755 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.038 -7.799 10.314 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.620 -6.957 8.803 1.00 19.70 H new ATOM 161 N GLY A 10 -7.074 -8.497 9.478 1.00 19.43 N ATOM 162 CA GLY A 10 -5.768 -9.160 9.652 1.00 18.74 C ATOM 163 C GLY A 10 -5.127 -9.936 8.553 1.00 17.62 C ATOM 164 O GLY A 10 -4.054 -10.518 8.746 1.00 19.74 O ATOM 0 H GLY A 10 -7.025 -7.637 8.931 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.059 -8.386 9.947 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.870 -9.839 10.499 1.00 18.74 H new ATOM 168 N LYS A 11 -5.683 -9.936 7.324 1.00 13.56 N ATOM 169 CA LYS A 11 -5.357 -10.822 6.214 1.00 11.91 C ATOM 170 C LYS A 11 -4.047 -10.415 5.576 1.00 10.18 C ATOM 171 O LYS A 11 -3.876 -9.317 5.014 1.00 9.10 O ATOM 172 CB LYS A 11 -6.507 -10.925 5.247 1.00 13.43 C ATOM 173 CG LYS A 11 -6.339 -11.947 4.115 1.00 16.69 C ATOM 174 CD LYS A 11 -7.534 -12.061 3.195 1.00 17.92 C ATOM 175 CE LYS A 11 -7.839 -10.757 2.495 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.855 -10.959 1.421 1.00 21.93 N ATOM 0 H LYS A 11 -6.416 -9.271 7.076 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.205 -11.833 6.592 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.407 -11.177 5.808 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.673 -9.943 4.803 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.465 -11.675 3.523 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.137 -12.925 4.552 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.346 -12.836 2.452 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.405 -12.376 3.770 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.206 -10.028 3.217 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.925 -10.347 2.065 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.975 -10.075 0.886 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.536 -11.712 0.778 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.763 -11.231 1.849 1.00 21.93 H new ATOM 190 N THR A 12 -2.984 -11.257 5.663 1.00 9.63 N ATOM 191 CA THR A 12 -1.703 -10.936 4.987 1.00 9.85 C ATOM 192 C THR A 12 -1.794 -11.361 3.540 1.00 11.66 C ATOM 193 O THR A 12 -2.009 -12.505 3.157 1.00 12.33 O ATOM 194 CB THR A 12 -0.455 -11.759 5.474 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.393 -11.885 6.935 1.00 10.91 O ATOM 196 CG2 THR A 12 0.809 -11.106 5.000 1.00 9.63 C ATOM 0 H THR A 12 -2.987 -12.137 6.179 1.00 9.63 H new ATOM 0 HA THR A 12 -1.568 -9.873 5.187 1.00 9.85 H new ATOM 0 HB THR A 12 -0.560 -12.758 5.051 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.399 -12.406 7.185 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.668 -11.684 5.343 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.811 -11.065 3.911 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.869 -10.094 5.402 1.00 9.63 H new ATOM 204 N ILE A 13 -1.664 -10.399 2.689 1.00 10.42 N ATOM 205 CA ILE A 13 -1.506 -10.565 1.247 1.00 11.84 C ATOM 206 C ILE A 13 -0.111 -10.154 0.912 1.00 10.55 C ATOM 207 O ILE A 13 0.414 -9.239 1.493 1.00 11.92 O ATOM 208 CB ILE A 13 -2.530 -9.651 0.504 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.447 -8.054 0.698 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.954 -10.095 0.939 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.392 -7.229 -0.162 1.00 16.46 C ATOM 0 H ILE A 13 -1.662 -9.420 2.975 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.686 -11.596 0.943 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.280 -9.795 -0.547 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.646 -7.824 1.745 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.426 -7.735 0.490 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.697 -9.475 0.437 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -4.109 -11.139 0.667 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.056 -9.982 2.018 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.248 -6.170 0.053 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.183 -7.417 -1.215 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.422 -7.508 0.059 1.00 16.46 H new ATOM 223 N THR A 14 0.466 -10.901 -0.005 1.00 9.39 N ATOM 224 CA THR A 14 1.860 -10.890 -0.490 1.00 9.63 C ATOM 225 C THR A 14 2.044 -10.376 -1.868 1.00 11.20 C ATOM 226 O THR A 14 1.479 -10.888 -2.863 1.00 11.63 O ATOM 227 CB THR A 14 2.426 -12.330 -0.466 1.00 10.38 C ATOM 228 OG1 THR A 14 2.218 -12.879 0.803 1.00 16.30 O ATOM 229 CG2 THR A 14 3.980 -12.371 -0.752 1.00 11.66 C ATOM 0 H THR A 14 -0.077 -11.614 -0.492 1.00 9.39 H new ATOM 0 HA THR A 14 2.383 -10.210 0.183 1.00 9.63 H new ATOM 0 HB THR A 14 1.912 -12.892 -1.246 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.572 -13.792 0.826 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.328 -13.404 -0.724 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.180 -11.947 -1.736 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.505 -11.791 0.007 1.00 11.66 H new ATOM 237 N LEU A 15 2.793 -9.224 -1.974 1.00 8.29 N ATOM 238 CA LEU A 15 3.004 -8.463 -3.208 1.00 9.03 C ATOM 239 C LEU A 15 4.455 -8.487 -3.645 1.00 8.59 C ATOM 240 O LEU A 15 5.365 -8.509 -2.801 1.00 7.79 O ATOM 241 CB LEU A 15 2.632 -6.977 -2.940 1.00 11.08 C ATOM 242 CG LEU A 15 1.149 -6.641 -2.521 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.966 -5.153 -2.296 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.116 -7.129 -3.531 1.00 15.27 C ATOM 0 H LEU A 15 3.267 -8.810 -1.171 1.00 8.29 H new ATOM 0 HA LEU A 15 2.388 -8.914 -3.987 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.291 -6.606 -2.155 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.859 -6.410 -3.842 1.00 11.08 H new ATOM 0 HG LEU A 15 0.979 -7.178 -1.588 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.066 -4.953 -2.008 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.635 -4.820 -1.502 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.197 -4.615 -3.215 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.884 -6.867 -3.184 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.300 -6.658 -4.497 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.192 -8.211 -3.635 1.00 15.27 H new ATOM 256 N GLU A 16 4.702 -8.347 -5.001 1.00 11.04 N ATOM 257 CA GLU A 16 6.022 -8.192 -5.564 1.00 11.50 C ATOM 258 C GLU A 16 6.224 -6.759 -6.027 1.00 10.13 C ATOM 259 O GLU A 16 5.315 -6.173 -6.606 1.00 9.83 O ATOM 260 CB GLU A 16 6.312 -9.197 -6.715 1.00 17.22 C ATOM 261 CG GLU A 16 5.193 -9.206 -7.811 1.00 23.33 C ATOM 262 CD GLU A 16 5.625 -9.800 -9.127 1.00 26.99 C ATOM 263 OE1 GLU A 16 6.574 -9.254 -9.737 1.00 28.86 O ATOM 264 OE2 GLU A 16 4.968 -10.769 -9.615 1.00 28.90 O ATOM 0 H GLU A 16 3.960 -8.344 -5.701 1.00 11.04 H new ATOM 0 HA GLU A 16 6.739 -8.420 -4.775 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.266 -8.946 -7.179 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.414 -10.199 -6.299 1.00 17.22 H new ATOM 0 HG2 GLU A 16 4.336 -9.766 -7.436 1.00 23.33 H new ATOM 0 HG3 GLU A 16 4.856 -8.183 -7.979 1.00 23.33 H new ATOM 271 N VAL A 17 7.354 -6.161 -5.704 1.00 8.99 N ATOM 272 CA VAL A 17 7.543 -4.748 -6.021 1.00 8.85 C ATOM 273 C VAL A 17 9.009 -4.481 -6.147 1.00 8.04 C ATOM 274 O VAL A 17 9.858 -5.307 -5.827 1.00 8.99 O ATOM 275 CB VAL A 17 7.085 -3.752 -4.970 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.602 -3.653 -4.752 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.785 -4.035 -3.631 1.00 10.54 C ATOM 0 H VAL A 17 8.140 -6.611 -5.235 1.00 8.99 H new ATOM 0 HA VAL A 17 6.944 -4.603 -6.920 1.00 8.85 H new ATOM 0 HB VAL A 17 7.373 -2.782 -5.376 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.396 -2.911 -3.980 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.117 -3.354 -5.681 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.215 -4.622 -4.436 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.449 -3.315 -2.885 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.539 -5.043 -3.298 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.864 -3.948 -3.759 1.00 10.54 H new ATOM 287 N GLU A 18 9.354 -3.324 -6.709 1.00 7.29 N ATOM 288 CA GLU A 18 10.740 -2.919 -6.920 1.00 7.08 C ATOM 289 C GLU A 18 10.979 -1.603 -6.102 1.00 6.45 C ATOM 290 O GLU A 18 10.021 -0.815 -6.001 1.00 5.28 O ATOM 291 CB GLU A 18 10.902 -2.682 -8.463 1.00 10.28 C ATOM 292 CG GLU A 18 10.892 -3.900 -9.335 1.00 12.65 C ATOM 293 CD GLU A 18 12.084 -4.885 -9.186 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.271 -4.534 -9.421 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.795 -6.027 -8.839 1.00 18.17 O ATOM 0 H GLU A 18 8.673 -2.637 -7.033 1.00 7.29 H new ATOM 0 HA GLU A 18 11.465 -3.663 -6.589 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.100 -2.021 -8.792 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.840 -2.152 -8.629 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.972 -4.450 -9.138 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.851 -3.572 -10.374 1.00 12.65 H new ATOM 302 N PRO A 19 12.056 -1.319 -5.392 1.00 7.24 N ATOM 303 CA PRO A 19 12.282 -0.087 -4.517 1.00 7.07 C ATOM 304 C PRO A 19 11.863 1.267 -5.145 1.00 6.65 C ATOM 305 O PRO A 19 11.504 2.290 -4.522 1.00 6.37 O ATOM 306 CB PRO A 19 13.788 -0.157 -4.222 1.00 7.61 C ATOM 307 CG PRO A 19 14.133 -1.633 -4.332 1.00 8.16 C ATOM 308 CD PRO A 19 13.200 -2.215 -5.376 1.00 7.49 C ATOM 0 HA PRO A 19 11.648 -0.111 -3.631 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.359 0.438 -4.935 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.016 0.230 -3.229 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.175 -1.767 -4.624 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.004 -2.134 -3.373 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.680 -2.261 -6.354 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.903 -3.232 -5.118 1.00 7.49 H new ATOM 316 N SER A 20 11.914 1.294 -6.494 1.00 6.80 N ATOM 317 CA SER A 20 11.594 2.447 -7.362 1.00 6.28 C ATOM 318 C SER A 20 10.137 2.669 -7.675 1.00 8.45 C ATOM 319 O SER A 20 9.786 3.679 -8.285 1.00 7.26 O ATOM 320 CB SER A 20 12.395 2.214 -8.661 1.00 8.57 C ATOM 321 OG SER A 20 12.268 0.882 -9.158 1.00 11.13 O ATOM 0 H SER A 20 12.193 0.474 -7.033 1.00 6.80 H new ATOM 0 HA SER A 20 11.863 3.357 -6.826 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.055 2.915 -9.423 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.448 2.429 -8.477 1.00 8.57 H new ATOM 0 HG SER A 20 12.792 0.789 -9.981 1.00 11.13 H new ATOM 327 N ASP A 21 9.269 1.694 -7.376 1.00 7.50 N ATOM 328 CA ASP A 21 7.846 1.793 -7.520 1.00 7.70 C ATOM 329 C ASP A 21 7.293 2.890 -6.601 1.00 7.08 C ATOM 330 O ASP A 21 7.842 3.207 -5.542 1.00 8.11 O ATOM 331 CB ASP A 21 7.286 0.412 -7.215 1.00 11.00 C ATOM 332 CG ASP A 21 7.605 -0.638 -8.292 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.886 -0.278 -9.488 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.444 -1.861 -8.026 1.00 14.36 O ATOM 0 H ASP A 21 9.569 0.788 -7.015 1.00 7.50 H new ATOM 0 HA ASP A 21 7.551 2.086 -8.527 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.684 0.071 -6.259 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.204 0.486 -7.101 1.00 11.00 H new ATOM 339 N THR A 22 6.227 3.497 -7.089 1.00 5.37 N ATOM 340 CA THR A 22 5.422 4.416 -6.331 1.00 6.01 C ATOM 341 C THR A 22 4.385 3.723 -5.512 1.00 8.01 C ATOM 342 O THR A 22 4.089 2.526 -5.681 1.00 8.11 O ATOM 343 CB THR A 22 4.801 5.648 -6.985 1.00 8.92 C ATOM 344 OG1 THR A 22 3.760 5.366 -7.954 1.00 10.22 O ATOM 345 CG2 THR A 22 5.884 6.435 -7.685 1.00 9.65 C ATOM 0 H THR A 22 5.896 3.357 -8.044 1.00 5.37 H new ATOM 0 HA THR A 22 6.221 4.853 -5.732 1.00 6.01 H new ATOM 0 HB THR A 22 4.332 6.203 -6.172 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.418 6.208 -8.321 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.447 7.317 -8.154 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.635 6.745 -6.959 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.352 5.812 -8.447 1.00 9.65 H new ATOM 353 N ILE A 23 3.841 4.471 -4.498 1.00 8.32 N ATOM 354 CA ILE A 23 2.659 4.123 -3.666 1.00 9.92 C ATOM 355 C ILE A 23 1.434 3.866 -4.509 1.00 10.01 C ATOM 356 O ILE A 23 0.681 2.911 -4.347 1.00 8.71 O ATOM 357 CB ILE A 23 2.410 5.135 -2.620 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.664 5.355 -1.748 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.149 4.764 -1.733 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.265 4.185 -1.004 1.00 12.30 C ATOM 0 H ILE A 23 4.239 5.372 -4.234 1.00 8.32 H new ATOM 0 HA ILE A 23 2.890 3.189 -3.155 1.00 9.92 H new ATOM 0 HB ILE A 23 2.185 6.075 -3.124 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.441 5.768 -2.391 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.420 6.121 -1.011 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.999 5.533 -0.975 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.264 4.701 -2.367 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.316 3.803 -1.247 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.138 4.520 -0.444 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.527 3.774 -0.315 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.564 3.416 -1.716 1.00 12.30 H new ATOM 372 N GLU A 24 1.167 4.744 -5.474 1.00 9.54 N ATOM 373 CA GLU A 24 0.210 4.587 -6.477 1.00 11.81 C ATOM 374 C GLU A 24 0.340 3.233 -7.269 1.00 11.14 C ATOM 375 O GLU A 24 -0.677 2.554 -7.421 1.00 10.62 O ATOM 376 CB GLU A 24 0.334 5.763 -7.402 1.00 19.24 C ATOM 377 CG GLU A 24 -0.719 5.793 -8.532 1.00 27.76 C ATOM 378 CD GLU A 24 -0.520 6.952 -9.474 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.975 8.080 -9.153 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.024 6.713 -10.591 1.00 36.51 O ATOM 0 H GLU A 24 1.667 5.630 -5.548 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.776 4.546 -6.013 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.251 6.680 -6.819 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.329 5.757 -7.848 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.672 4.860 -9.094 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.716 5.851 -8.094 1.00 27.76 H new ATOM 387 N ASN A 25 1.573 2.833 -7.706 1.00 9.43 N ATOM 388 CA ASN A 25 1.702 1.544 -8.404 1.00 10.96 C ATOM 389 C ASN A 25 1.502 0.348 -7.464 1.00 9.68 C ATOM 390 O ASN A 25 0.916 -0.679 -7.901 1.00 9.33 O ATOM 391 CB ASN A 25 3.041 1.420 -9.140 1.00 16.78 C ATOM 392 CG ASN A 25 2.969 2.215 -10.411 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.612 3.390 -10.358 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.132 1.585 -11.623 1.00 24.70 N ATOM 0 H ASN A 25 2.438 3.360 -7.590 1.00 9.43 H new ATOM 0 HA ASN A 25 0.902 1.525 -9.144 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.853 1.786 -8.511 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.255 0.374 -9.360 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.956 2.093 -12.490 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.429 0.610 -11.655 1.00 24.70 H new ATOM 401 N VAL A 26 1.802 0.428 -6.143 1.00 6.52 N ATOM 402 CA VAL A 26 1.462 -0.591 -5.169 1.00 5.53 C ATOM 403 C VAL A 26 -0.083 -0.714 -5.065 1.00 4.42 C ATOM 404 O VAL A 26 -0.585 -1.821 -5.079 1.00 3.40 O ATOM 405 CB VAL A 26 1.999 -0.384 -3.746 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.513 -1.414 -2.806 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.555 -0.411 -3.849 1.00 8.12 C ATOM 0 H VAL A 26 2.295 1.223 -5.738 1.00 6.52 H new ATOM 0 HA VAL A 26 1.948 -1.489 -5.551 1.00 5.53 H new ATOM 0 HB VAL A 26 1.643 0.566 -3.347 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.921 -1.223 -1.814 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.424 -1.382 -2.763 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.834 -2.398 -3.147 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.988 -0.267 -2.859 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.876 -1.372 -4.250 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.890 0.388 -4.511 1.00 8.12 H new ATOM 417 N LYS A 27 -0.821 0.450 -5.043 1.00 2.64 N ATOM 418 CA LYS A 27 -2.297 0.560 -5.127 1.00 4.14 C ATOM 419 C LYS A 27 -2.969 -0.151 -6.340 1.00 5.58 C ATOM 420 O LYS A 27 -4.025 -0.760 -6.215 1.00 4.11 O ATOM 421 CB LYS A 27 -2.949 1.939 -4.801 1.00 3.97 C ATOM 422 CG LYS A 27 -2.555 2.407 -3.418 1.00 7.45 C ATOM 423 CD LYS A 27 -2.892 3.897 -3.182 1.00 9.02 C ATOM 424 CE LYS A 27 -2.585 4.467 -1.836 1.00 12.90 C ATOM 425 NZ LYS A 27 -2.758 5.925 -1.752 1.00 15.47 N ATOM 0 H LYS A 27 -0.372 1.363 -4.963 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.546 -0.042 -4.254 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.639 2.677 -5.541 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.034 1.858 -4.867 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.067 1.799 -2.672 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.485 2.252 -3.276 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.356 4.485 -3.927 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.956 4.036 -3.372 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.228 3.992 -1.096 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.557 4.217 -1.572 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -1.954 6.341 -1.240 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.802 6.325 -2.711 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.640 6.141 -1.245 1.00 15.47 H new ATOM 439 N ALA A 28 -2.311 -0.112 -7.525 1.00 6.61 N ATOM 440 CA ALA A 28 -2.655 -0.951 -8.633 1.00 7.74 C ATOM 441 C ALA A 28 -2.526 -2.430 -8.396 1.00 9.17 C ATOM 442 O ALA A 28 -3.334 -3.276 -8.864 1.00 11.45 O ATOM 443 CB ALA A 28 -1.820 -0.387 -9.792 1.00 7.68 C ATOM 0 H ALA A 28 -1.528 0.515 -7.710 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.723 -0.914 -8.850 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.013 -0.966 -10.695 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.092 0.654 -9.963 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.761 -0.449 -9.541 1.00 7.68 H new ATOM 449 N LYS A 29 -1.505 -2.897 -7.704 1.00 8.96 N ATOM 450 CA LYS A 29 -1.222 -4.318 -7.404 1.00 7.90 C ATOM 451 C LYS A 29 -2.211 -4.884 -6.342 1.00 6.92 C ATOM 452 O LYS A 29 -2.523 -6.083 -6.352 1.00 6.87 O ATOM 453 CB LYS A 29 0.220 -4.632 -6.945 1.00 10.28 C ATOM 454 CG LYS A 29 1.197 -4.612 -8.147 1.00 14.94 C ATOM 455 CD LYS A 29 2.666 -4.885 -7.862 1.00 19.69 C ATOM 456 CE LYS A 29 3.371 -5.021 -9.237 1.00 22.63 C ATOM 457 NZ LYS A 29 4.831 -5.172 -9.192 1.00 24.98 N ATOM 0 H LYS A 29 -0.802 -2.274 -7.307 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.355 -4.808 -8.369 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.537 -3.901 -6.201 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.248 -5.610 -6.464 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.853 -5.349 -8.873 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.123 -3.635 -8.625 1.00 14.94 H new ATOM 0 HD2 LYS A 29 3.105 -4.074 -7.281 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.783 -5.796 -7.276 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.951 -5.882 -9.756 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.133 -4.141 -9.835 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.130 -5.870 -9.903 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.281 -4.257 -9.395 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 5.117 -5.497 -8.246 1.00 24.98 H new ATOM 471 N ILE A 30 -2.786 -3.958 -5.477 1.00 4.57 N ATOM 472 CA ILE A 30 -3.816 -4.310 -4.577 1.00 5.58 C ATOM 473 C ILE A 30 -5.145 -4.468 -5.254 1.00 7.26 C ATOM 474 O ILE A 30 -5.908 -5.394 -4.945 1.00 9.46 O ATOM 475 CB ILE A 30 -3.880 -3.365 -3.374 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.523 -3.474 -2.647 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.036 -3.686 -2.432 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.266 -2.289 -1.704 1.00 2.00 C ATOM 0 H ILE A 30 -2.509 -2.977 -5.433 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.559 -5.294 -4.185 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.065 -2.347 -3.717 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.494 -4.402 -2.076 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.722 -3.528 -3.385 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.031 -2.984 -1.598 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.979 -3.602 -2.972 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.924 -4.702 -2.052 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.299 -2.414 -1.218 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.267 -1.362 -2.277 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.050 -2.249 -0.948 1.00 2.00 H new ATOM 490 N GLN A 31 -5.367 -3.603 -6.249 1.00 7.06 N ATOM 491 CA GLN A 31 -6.453 -3.774 -7.193 1.00 8.67 C ATOM 492 C GLN A 31 -6.444 -5.094 -7.948 1.00 10.90 C ATOM 493 O GLN A 31 -7.448 -5.809 -8.025 1.00 9.63 O ATOM 494 CB GLN A 31 -6.617 -2.630 -8.120 1.00 9.12 C ATOM 495 CG GLN A 31 -8.015 -2.527 -8.856 1.00 10.76 C ATOM 496 CD GLN A 31 -8.148 -1.342 -9.751 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.183 -0.679 -10.187 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.422 -1.017 -10.089 1.00 14.76 N ATOM 0 H GLN A 31 -4.798 -2.773 -6.414 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.333 -3.804 -6.550 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.455 -1.709 -7.561 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.834 -2.686 -8.876 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.171 -3.432 -9.444 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.806 -2.493 -8.107 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.202 -1.566 -9.727 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.600 -0.224 -10.705 1.00 14.76 H new ATOM 507 N ASP A 32 -5.291 -5.552 -8.405 1.00 10.93 N ATOM 508 CA ASP A 32 -5.117 -6.826 -9.022 1.00 14.01 C ATOM 509 C ASP A 32 -5.283 -7.993 -8.028 1.00 14.04 C ATOM 510 O ASP A 32 -6.109 -8.902 -8.262 1.00 13.39 O ATOM 511 CB ASP A 32 -3.681 -6.761 -9.612 1.00 18.01 C ATOM 512 CG ASP A 32 -3.489 -7.661 -10.813 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.246 -7.625 -11.777 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.529 -8.434 -10.801 1.00 26.29 O ATOM 0 H ASP A 32 -4.426 -5.014 -8.347 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.874 -7.020 -9.782 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.459 -5.733 -9.897 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.965 -7.039 -8.839 1.00 18.01 H new ATOM 519 N LYS A 33 -4.560 -7.993 -6.893 1.00 14.22 N ATOM 520 CA LYS A 33 -4.690 -8.963 -5.833 1.00 14.00 C ATOM 521 C LYS A 33 -6.103 -9.158 -5.285 1.00 12.37 C ATOM 522 O LYS A 33 -6.511 -10.278 -5.029 1.00 12.17 O ATOM 523 CB LYS A 33 -3.817 -8.554 -4.641 1.00 18.62 C ATOM 524 CG LYS A 33 -3.623 -9.649 -3.534 1.00 24.00 C ATOM 525 CD LYS A 33 -2.912 -10.948 -3.904 1.00 27.61 C ATOM 526 CE LYS A 33 -1.416 -10.719 -4.010 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.751 -12.064 -4.245 1.00 30.06 N ATOM 0 H LYS A 33 -3.850 -7.287 -6.699 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.384 -9.901 -6.297 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.835 -8.264 -5.015 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.256 -7.670 -4.179 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.072 -9.193 -2.711 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.609 -9.910 -3.151 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.118 -11.710 -3.152 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.297 -11.324 -4.852 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.192 -10.035 -4.829 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.035 -10.260 -3.098 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.211 -12.050 -3.849 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.306 -12.811 -3.781 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.702 -12.253 -5.266 1.00 30.06 H new ATOM 541 N GLU A 34 -6.871 -8.056 -5.019 1.00 10.11 N ATOM 542 CA GLU A 34 -8.045 -8.114 -4.109 1.00 10.07 C ATOM 543 C GLU A 34 -9.250 -7.452 -4.770 1.00 9.32 C ATOM 544 O GLU A 34 -10.353 -7.655 -4.280 1.00 11.61 O ATOM 545 CB GLU A 34 -7.673 -7.389 -2.803 1.00 14.77 C ATOM 546 CG GLU A 34 -6.870 -8.230 -1.794 1.00 18.75 C ATOM 547 CD GLU A 34 -7.628 -9.363 -1.165 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.645 -9.131 -0.445 1.00 25.19 O ATOM 549 OE2 GLU A 34 -7.238 -10.550 -1.379 1.00 21.95 O ATOM 0 H GLU A 34 -6.696 -7.134 -5.418 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.310 -9.149 -3.893 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.095 -6.499 -3.052 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.590 -7.049 -2.321 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.993 -8.636 -2.299 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.507 -7.573 -1.004 1.00 18.75 H new ATOM 556 N GLY A 35 -9.079 -6.744 -5.899 1.00 7.22 N ATOM 557 CA GLY A 35 -10.189 -5.949 -6.507 1.00 6.29 C ATOM 558 C GLY A 35 -10.574 -4.654 -5.880 1.00 6.93 C ATOM 559 O GLY A 35 -11.601 -4.100 -6.213 1.00 7.41 O ATOM 0 H GLY A 35 -8.199 -6.698 -6.413 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.920 -5.746 -7.544 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.076 -6.582 -6.526 1.00 6.29 H new ATOM 563 N ILE A 36 -9.788 -4.144 -4.925 1.00 5.86 N ATOM 564 CA ILE A 36 -10.089 -2.863 -4.248 1.00 6.07 C ATOM 565 C ILE A 36 -9.703 -1.685 -5.142 1.00 6.36 C ATOM 566 O ILE A 36 -8.611 -1.562 -5.692 1.00 6.18 O ATOM 567 CB ILE A 36 -9.382 -2.781 -2.908 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.764 -3.962 -2.061 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.734 -1.405 -2.176 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.891 -4.182 -0.797 1.00 9.49 C ATOM 0 H ILE A 36 -8.934 -4.596 -4.598 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.162 -2.815 -4.063 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.304 -2.805 -3.067 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.802 -3.844 -1.750 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.716 -4.860 -2.676 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.219 -1.361 -1.216 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.413 -0.569 -2.798 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.810 -1.344 -2.014 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.249 -5.058 -0.256 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.854 -4.337 -1.094 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.957 -3.305 -0.152 1.00 9.49 H new ATOM 582 N PRO A 37 -10.584 -0.726 -5.385 1.00 8.65 N ATOM 583 CA PRO A 37 -10.258 0.539 -6.011 1.00 9.18 C ATOM 584 C PRO A 37 -9.030 1.272 -5.441 1.00 9.85 C ATOM 585 O PRO A 37 -9.058 1.479 -4.166 1.00 8.51 O ATOM 586 CB PRO A 37 -11.502 1.445 -5.841 1.00 11.42 C ATOM 587 CG PRO A 37 -12.624 0.455 -5.678 1.00 9.27 C ATOM 588 CD PRO A 37 -11.994 -0.738 -4.939 1.00 8.33 C ATOM 0 HA PRO A 37 -9.996 0.325 -7.047 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.410 2.097 -4.973 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.654 2.088 -6.708 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.449 0.883 -5.107 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.028 0.153 -6.644 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.072 -0.625 -3.858 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.487 -1.675 -5.198 1.00 8.33 H new ATOM 596 N PRO A 38 -8.020 1.735 -6.190 1.00 8.71 N ATOM 597 CA PRO A 38 -6.984 2.641 -5.714 1.00 9.08 C ATOM 598 C PRO A 38 -7.433 3.834 -4.902 1.00 9.28 C ATOM 599 O PRO A 38 -6.688 4.288 -3.988 1.00 6.50 O ATOM 600 CB PRO A 38 -6.178 2.912 -6.986 1.00 10.31 C ATOM 601 CG PRO A 38 -6.195 1.598 -7.742 1.00 10.81 C ATOM 602 CD PRO A 38 -7.640 1.143 -7.496 1.00 12.00 C ATOM 0 HA PRO A 38 -6.372 2.204 -4.925 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.625 3.713 -7.575 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.159 3.220 -6.751 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.978 1.728 -8.802 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.466 0.888 -7.352 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.301 1.487 -8.291 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.711 0.056 -7.470 1.00 12.00 H new ATOM 610 N ASP A 39 -8.620 4.333 -5.124 1.00 11.20 N ATOM 611 CA ASP A 39 -9.155 5.450 -4.403 1.00 14.96 C ATOM 612 C ASP A 39 -9.924 5.111 -3.083 1.00 13.99 C ATOM 613 O ASP A 39 -10.280 5.967 -2.253 1.00 13.75 O ATOM 614 CB ASP A 39 -10.179 6.125 -5.371 1.00 24.16 C ATOM 615 CG ASP A 39 -9.432 6.946 -6.391 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.889 7.982 -6.019 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.447 6.512 -7.570 1.00 35.55 O ATOM 0 H ASP A 39 -9.255 3.962 -5.830 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.309 6.067 -4.098 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.782 5.365 -5.869 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.865 6.758 -4.809 1.00 24.16 H new ATOM 622 N GLN A 40 -10.037 3.782 -2.784 1.00 11.60 N ATOM 623 CA GLN A 40 -10.483 3.408 -1.464 1.00 10.76 C ATOM 624 C GLN A 40 -9.278 3.060 -0.596 1.00 8.01 C ATOM 625 O GLN A 40 -9.366 2.764 0.599 1.00 8.96 O ATOM 626 CB GLN A 40 -11.326 2.066 -1.557 1.00 11.14 C ATOM 627 CG GLN A 40 -12.850 2.280 -1.835 1.00 14.85 C ATOM 628 CD GLN A 40 -13.658 1.075 -1.289 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.785 0.068 -1.979 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.122 1.239 -0.060 1.00 18.16 N ATOM 0 H GLN A 40 -9.831 3.011 -3.420 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.061 4.236 -1.053 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -10.909 1.443 -2.348 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.213 1.515 -0.624 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.189 3.201 -1.362 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.022 2.390 -2.906 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.963 2.118 0.432 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.638 0.486 0.395 1.00 18.16 H new ATOM 639 N GLN A 41 -8.048 3.105 -1.104 1.00 6.52 N ATOM 640 CA GLN A 41 -6.920 2.473 -0.436 1.00 3.87 C ATOM 641 C GLN A 41 -6.206 3.518 0.392 1.00 4.79 C ATOM 642 O GLN A 41 -5.541 4.376 -0.178 1.00 6.34 O ATOM 643 CB GLN A 41 -6.005 1.797 -1.436 1.00 4.20 C ATOM 644 CG GLN A 41 -6.749 0.481 -1.902 1.00 3.20 C ATOM 645 CD GLN A 41 -5.859 -0.115 -2.953 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.656 -0.201 -2.677 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.416 -0.473 -4.158 1.00 7.13 N ATOM 0 H GLN A 41 -7.810 3.574 -1.978 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.270 1.683 0.229 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.805 2.452 -2.284 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.042 1.560 -0.983 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.893 -0.207 -1.069 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.737 0.707 -2.303 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.420 -0.371 -4.306 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.825 -0.841 -4.904 1.00 7.13 H new ATOM 656 N ARG A 42 -6.404 3.509 1.730 1.00 5.73 N ATOM 657 CA ARG A 42 -5.563 4.176 2.677 1.00 6.97 C ATOM 658 C ARG A 42 -4.407 3.154 3.071 1.00 7.15 C ATOM 659 O ARG A 42 -4.671 2.097 3.653 1.00 7.33 O ATOM 660 CB ARG A 42 -6.142 4.712 3.950 1.00 13.23 C ATOM 661 CG ARG A 42 -7.214 5.753 3.643 1.00 21.27 C ATOM 662 CD ARG A 42 -7.846 6.248 4.917 1.00 26.14 C ATOM 663 NE ARG A 42 -8.777 7.481 4.625 1.00 32.26 N ATOM 664 CZ ARG A 42 -10.027 7.674 4.955 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.715 6.834 5.694 1.00 35.30 N ATOM 666 NH2 ARG A 42 -10.776 8.612 4.345 1.00 36.39 N ATOM 0 H ARG A 42 -7.183 3.015 2.165 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.263 5.082 2.150 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.572 3.898 4.534 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.354 5.158 4.557 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.773 6.589 3.100 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.976 5.319 2.996 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.426 5.448 5.378 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.071 6.530 5.629 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.342 8.241 4.102 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -10.275 5.981 6.040 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.689 7.034 5.922 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -10.370 9.190 3.609 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -11.749 8.745 4.619 1.00 36.39 H new ATOM 680 N LEU A 43 -3.074 3.531 2.769 1.00 4.65 N ATOM 681 CA LEU A 43 -1.902 2.715 3.094 1.00 3.51 C ATOM 682 C LEU A 43 -1.187 3.393 4.232 1.00 5.56 C ATOM 683 O LEU A 43 -0.780 4.555 4.139 1.00 4.19 O ATOM 684 CB LEU A 43 -0.973 2.386 1.890 1.00 3.74 C ATOM 685 CG LEU A 43 -1.697 1.650 0.809 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.705 1.169 -0.279 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.633 0.479 1.310 1.00 6.41 C ATOM 0 H LEU A 43 -2.840 4.406 2.300 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.241 1.723 3.393 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.562 3.311 1.486 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.131 1.787 2.235 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.386 2.373 0.372 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.250 0.635 -1.058 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.198 2.030 -0.715 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.032 0.503 0.170 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.114 0.006 0.454 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -2.037 -0.260 1.845 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.395 0.882 1.977 1.00 6.41 H new ATOM 699 N ILE A 44 -0.945 2.702 5.354 1.00 4.58 N ATOM 700 CA ILE A 44 -0.382 3.275 6.539 1.00 5.55 C ATOM 701 C ILE A 44 0.956 2.494 6.693 1.00 5.46 C ATOM 702 O ILE A 44 0.832 1.235 6.790 1.00 6.04 O ATOM 703 CB ILE A 44 -1.467 3.327 7.676 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.611 4.277 7.274 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.735 3.788 8.926 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.661 4.481 8.326 1.00 13.90 C ATOM 0 H ILE A 44 -1.148 1.706 5.444 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.110 4.331 6.546 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.935 2.359 7.853 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.185 5.246 7.014 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.089 3.887 6.375 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.437 3.845 9.758 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.056 3.078 9.167 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.299 4.771 8.750 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.423 5.164 7.952 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.121 3.524 8.572 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.203 4.904 9.220 1.00 13.90 H new ATOM 718 N PHE A 45 2.064 3.175 6.815 1.00 6.75 N ATOM 719 CA PHE A 45 3.245 2.521 7.313 1.00 4.70 C ATOM 720 C PHE A 45 4.017 3.521 8.290 1.00 6.34 C ATOM 721 O PHE A 45 4.293 4.640 7.957 1.00 5.45 O ATOM 722 CB PHE A 45 4.219 2.202 6.084 1.00 5.51 C ATOM 723 CG PHE A 45 5.596 1.672 6.545 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.700 0.417 7.147 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.751 2.276 6.078 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.996 -0.121 7.437 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.979 1.741 6.431 1.00 6.64 C ATOM 728 CZ PHE A 45 8.107 0.584 7.136 1.00 6.84 C ATOM 0 H PHE A 45 2.174 4.162 6.582 1.00 6.75 H new ATOM 0 HA PHE A 45 2.963 1.606 7.834 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.749 1.465 5.433 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.360 3.106 5.492 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.810 -0.144 7.392 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.695 3.151 5.448 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.084 -1.094 7.898 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.875 2.266 6.133 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.080 0.236 7.449 1.00 6.84 H new ATOM 738 N ALA A 46 4.383 3.081 9.540 1.00 6.53 N ATOM 739 CA ALA A 46 5.245 3.747 10.430 1.00 7.15 C ATOM 740 C ALA A 46 4.809 5.090 10.953 1.00 9.00 C ATOM 741 O ALA A 46 5.561 6.019 11.203 1.00 11.15 O ATOM 742 CB ALA A 46 6.652 3.752 9.854 1.00 8.99 C ATOM 0 H ALA A 46 4.036 2.201 9.921 1.00 6.53 H new ATOM 0 HA ALA A 46 5.213 3.163 11.350 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.324 4.267 10.540 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.992 2.726 9.715 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.650 4.267 8.893 1.00 8.99 H new ATOM 748 N GLY A 47 3.516 5.214 11.149 1.00 9.35 N ATOM 749 CA GLY A 47 2.867 6.452 11.622 1.00 11.68 C ATOM 750 C GLY A 47 2.654 7.455 10.455 1.00 11.14 C ATOM 751 O GLY A 47 2.045 8.510 10.703 1.00 13.93 O ATOM 0 H GLY A 47 2.858 4.452 10.986 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.907 6.211 12.078 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.480 6.915 12.395 1.00 11.68 H new ATOM 755 N LYS A 48 3.025 7.006 9.260 1.00 10.47 N ATOM 756 CA LYS A 48 3.017 7.809 8.016 1.00 8.82 C ATOM 757 C LYS A 48 1.872 7.294 7.127 1.00 7.68 C ATOM 758 O LYS A 48 1.799 6.117 6.704 1.00 6.47 O ATOM 759 CB LYS A 48 4.349 7.879 7.261 1.00 9.74 C ATOM 760 CG LYS A 48 5.506 8.490 8.041 1.00 14.14 C ATOM 761 CD LYS A 48 6.819 8.283 7.246 1.00 16.32 C ATOM 762 CE LYS A 48 7.938 9.038 7.815 1.00 20.04 C ATOM 763 NZ LYS A 48 9.132 8.767 6.951 1.00 23.92 N ATOM 0 H LYS A 48 3.350 6.050 9.113 1.00 10.47 H new ATOM 0 HA LYS A 48 2.854 8.848 8.304 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.629 6.870 6.957 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.201 8.457 6.349 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.329 9.553 8.205 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.584 8.025 9.024 1.00 14.14 H new ATOM 0 HD2 LYS A 48 7.069 7.222 7.232 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.666 8.588 6.211 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.712 10.104 7.838 1.00 20.04 H new ATOM 0 HE3 LYS A 48 8.128 8.730 8.843 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.953 9.286 7.321 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 9.338 7.748 6.953 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.935 9.079 5.979 1.00 23.92 H new ATOM 777 N GLN A 49 0.907 8.161 6.757 1.00 8.89 N ATOM 778 CA GLN A 49 -0.119 7.898 5.688 1.00 7.18 C ATOM 779 C GLN A 49 0.434 8.024 4.225 1.00 8.23 C ATOM 780 O GLN A 49 0.646 9.131 3.709 1.00 9.70 O ATOM 781 CB GLN A 49 -1.341 8.777 5.933 1.00 11.67 C ATOM 782 CG GLN A 49 -2.589 8.291 5.133 1.00 15.82 C ATOM 783 CD GLN A 49 -3.849 9.178 5.349 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.781 8.780 6.088 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.864 10.359 4.711 1.00 20.67 N ATOM 0 H GLN A 49 0.804 9.079 7.189 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.412 6.851 5.765 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.574 8.783 6.998 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.109 9.804 5.652 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.345 8.273 4.071 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.821 7.267 5.424 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.077 10.631 4.122 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.663 10.985 4.815 1.00 20.67 H new ATOM 794 N LEU A 50 0.735 6.952 3.512 1.00 6.51 N ATOM 795 CA LEU A 50 1.593 7.040 2.316 1.00 7.41 C ATOM 796 C LEU A 50 0.938 7.765 1.122 1.00 8.27 C ATOM 797 O LEU A 50 -0.250 7.631 0.892 1.00 8.34 O ATOM 798 CB LEU A 50 2.029 5.607 1.832 1.00 7.13 C ATOM 799 CG LEU A 50 2.556 4.676 2.944 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.758 3.227 2.437 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.880 5.272 3.532 1.00 9.11 C ATOM 0 H LEU A 50 0.406 6.011 3.729 1.00 6.51 H new ATOM 0 HA LEU A 50 2.453 7.629 2.635 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.177 5.127 1.351 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.804 5.716 1.073 1.00 7.13 H new ATOM 0 HG LEU A 50 1.809 4.619 3.736 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.130 2.605 3.251 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.807 2.830 2.082 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.480 3.225 1.620 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.256 4.617 4.318 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.625 5.354 2.741 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.681 6.260 3.947 1.00 9.11 H new ATOM 813 N GLU A 51 1.693 8.626 0.381 1.00 9.43 N ATOM 814 CA GLU A 51 1.231 9.445 -0.698 1.00 11.90 C ATOM 815 C GLU A 51 1.558 8.913 -2.071 1.00 11.49 C ATOM 816 O GLU A 51 2.649 8.431 -2.274 1.00 9.88 O ATOM 817 CB GLU A 51 1.762 10.906 -0.499 1.00 16.56 C ATOM 818 CG GLU A 51 1.277 11.594 0.817 1.00 26.06 C ATOM 819 CD GLU A 51 1.714 13.026 1.094 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.204 13.693 0.132 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.614 13.481 2.283 1.00 32.13 O ATOM 0 H GLU A 51 2.690 8.748 0.558 1.00 9.43 H new ATOM 0 HA GLU A 51 0.142 9.436 -0.662 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.852 10.888 -0.505 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.449 11.513 -1.349 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.187 11.574 0.819 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.608 10.979 1.654 1.00 26.06 H new ATOM 828 N ASP A 52 0.606 9.048 -3.048 1.00 12.71 N ATOM 829 CA ASP A 52 0.540 8.427 -4.365 1.00 16.56 C ATOM 830 C ASP A 52 1.821 8.744 -5.180 1.00 15.83 C ATOM 831 O ASP A 52 2.354 7.829 -5.834 1.00 17.21 O ATOM 832 CB ASP A 52 -0.748 8.666 -5.110 1.00 21.05 C ATOM 833 CG ASP A 52 -1.988 8.271 -4.296 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.117 7.056 -4.014 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.816 9.118 -3.925 1.00 25.82 O ATOM 0 H ASP A 52 -0.199 9.656 -2.895 1.00 12.71 H new ATOM 0 HA ASP A 52 0.517 7.349 -4.206 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.816 9.720 -5.379 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.734 8.099 -6.041 1.00 21.05 H new ATOM 840 N GLY A 53 2.309 9.990 -5.156 1.00 15.00 N ATOM 841 CA GLY A 53 3.515 10.356 -5.942 1.00 11.77 C ATOM 842 C GLY A 53 4.914 10.110 -5.409 1.00 11.10 C ATOM 843 O GLY A 53 5.878 10.644 -5.896 1.00 11.25 O ATOM 0 H GLY A 53 1.904 10.755 -4.616 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.443 9.832 -6.895 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.441 11.422 -6.157 1.00 11.77 H new ATOM 847 N ARG A 54 4.997 9.402 -4.261 1.00 8.53 N ATOM 848 CA ARG A 54 6.317 9.073 -3.763 1.00 9.05 C ATOM 849 C ARG A 54 6.706 7.632 -3.945 1.00 8.96 C ATOM 850 O ARG A 54 5.858 6.787 -4.178 1.00 11.60 O ATOM 851 CB ARG A 54 6.321 9.485 -2.274 1.00 7.97 C ATOM 852 CG ARG A 54 5.684 10.844 -1.964 1.00 9.62 C ATOM 853 CD ARG A 54 6.063 11.353 -0.572 1.00 12.20 C ATOM 854 NE ARG A 54 7.408 12.007 -0.632 1.00 18.23 N ATOM 855 CZ ARG A 54 8.363 11.658 0.198 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.116 11.086 1.377 1.00 25.50 N ATOM 857 NH2 ARG A 54 9.615 12.035 -0.140 1.00 23.38 N ATOM 0 H ARG A 54 4.209 9.072 -3.703 1.00 8.53 H new ATOM 0 HA ARG A 54 7.069 9.611 -4.340 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.798 8.719 -1.702 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.352 9.498 -1.921 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.998 11.571 -2.713 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.600 10.761 -2.036 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.316 12.063 -0.217 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.080 10.526 0.138 1.00 12.20 H new ATOM 0 HE ARG A 54 7.585 12.733 -1.326 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.154 10.904 1.664 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.889 10.831 1.992 1.00 25.50 H new ATOM 0 HH21 ARG A 54 9.775 12.561 -0.999 1.00 23.38 H new ATOM 0 HH22 ARG A 54 10.401 11.794 0.464 1.00 23.38 H new ATOM 871 N THR A 55 8.014 7.368 -3.819 1.00 9.05 N ATOM 872 CA THR A 55 8.559 6.006 -3.963 1.00 9.03 C ATOM 873 C THR A 55 8.560 5.228 -2.644 1.00 8.15 C ATOM 874 O THR A 55 8.596 5.764 -1.514 1.00 5.91 O ATOM 875 CB THR A 55 9.902 5.758 -4.622 1.00 11.15 C ATOM 876 OG1 THR A 55 10.956 6.382 -3.953 1.00 11.95 O ATOM 877 CG2 THR A 55 9.885 6.324 -6.059 1.00 11.71 C ATOM 0 H THR A 55 8.717 8.079 -3.617 1.00 9.05 H new ATOM 0 HA THR A 55 7.835 5.652 -4.698 1.00 9.03 H new ATOM 0 HB THR A 55 10.058 4.679 -4.604 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.736 7.325 -3.803 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.851 6.145 -6.532 1.00 11.71 H new ATOM 0 HG22 THR A 55 9.102 5.831 -6.635 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.690 7.396 -6.026 1.00 11.71 H new ATOM 885 N LEU A 56 8.685 3.878 -2.808 1.00 6.91 N ATOM 886 CA LEU A 56 9.019 3.053 -1.655 1.00 8.29 C ATOM 887 C LEU A 56 10.381 3.364 -0.997 1.00 8.05 C ATOM 888 O LEU A 56 10.526 3.405 0.239 1.00 10.17 O ATOM 889 CB LEU A 56 9.092 1.616 -2.228 1.00 6.60 C ATOM 890 CG LEU A 56 7.809 0.954 -2.709 1.00 7.73 C ATOM 891 CD1 LEU A 56 8.102 -0.462 -3.094 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.693 0.911 -1.744 1.00 8.64 C ATOM 0 H LEU A 56 8.563 3.378 -3.688 1.00 6.91 H new ATOM 0 HA LEU A 56 8.277 3.223 -0.875 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.791 1.629 -3.065 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.526 0.976 -1.460 1.00 6.60 H new ATOM 0 HG LEU A 56 7.480 1.582 -3.537 1.00 7.73 H new ATOM 0 HD11 LEU A 56 7.186 -0.942 -3.440 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.843 -0.476 -3.893 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.490 -1.001 -2.230 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.836 0.417 -2.201 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.000 0.358 -0.857 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.417 1.927 -1.461 1.00 8.64 H new ATOM 904 N SER A 57 11.419 3.659 -1.832 1.00 8.92 N ATOM 905 CA SER A 57 12.730 4.185 -1.355 1.00 9.00 C ATOM 906 C SER A 57 12.568 5.489 -0.627 1.00 9.44 C ATOM 907 O SER A 57 13.208 5.755 0.388 1.00 10.91 O ATOM 908 CB SER A 57 13.701 4.324 -2.590 1.00 10.32 C ATOM 909 OG SER A 57 15.009 4.642 -2.225 1.00 13.59 O ATOM 0 H SER A 57 11.371 3.540 -2.844 1.00 8.92 H new ATOM 0 HA SER A 57 13.161 3.486 -0.638 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.704 3.389 -3.150 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.319 5.095 -3.260 1.00 10.32 H new ATOM 0 HG SER A 57 15.565 4.714 -3.029 1.00 13.59 H new ATOM 915 N ASP A 58 11.671 6.401 -1.001 1.00 9.11 N ATOM 916 CA ASP A 58 11.347 7.612 -0.238 1.00 7.91 C ATOM 917 C ASP A 58 10.834 7.357 1.205 1.00 9.12 C ATOM 918 O ASP A 58 11.429 7.908 2.155 1.00 8.61 O ATOM 919 CB ASP A 58 10.324 8.569 -0.997 1.00 8.41 C ATOM 920 CG ASP A 58 10.891 9.152 -2.269 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.877 9.962 -2.164 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.302 8.931 -3.320 1.00 11.70 O ATOM 0 H ASP A 58 11.134 6.318 -1.865 1.00 9.11 H new ATOM 0 HA ASP A 58 12.312 8.111 -0.152 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.419 8.009 -1.233 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.032 9.381 -0.331 1.00 8.41 H new ATOM 927 N TYR A 59 9.908 6.439 1.399 1.00 7.97 N ATOM 928 CA TYR A 59 9.339 6.106 2.704 1.00 8.45 C ATOM 929 C TYR A 59 10.186 5.041 3.482 1.00 10.98 C ATOM 930 O TYR A 59 9.885 4.626 4.585 1.00 12.95 O ATOM 931 CB TYR A 59 7.932 5.564 2.452 1.00 7.94 C ATOM 932 CG TYR A 59 6.974 6.737 2.286 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.691 7.612 3.354 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.394 7.003 1.083 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.649 8.560 3.240 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.341 7.927 0.932 1.00 6.52 C ATOM 937 CZ TYR A 59 4.959 8.671 2.061 1.00 6.76 C ATOM 938 OH TYR A 59 3.957 9.745 1.858 1.00 7.63 O ATOM 0 H TYR A 59 9.515 5.885 0.637 1.00 7.97 H new ATOM 0 HA TYR A 59 9.329 7.001 3.327 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.923 4.940 1.558 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.616 4.934 3.284 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.272 7.558 4.263 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.756 6.484 0.208 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.398 9.194 4.078 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.845 8.059 -0.018 1.00 6.52 H new ATOM 0 HH TYR A 59 4.415 10.582 1.633 1.00 7.63 H new ATOM 948 N ASN A 60 11.309 4.708 2.914 1.00 12.38 N ATOM 949 CA ASN A 60 12.291 3.772 3.376 1.00 13.94 C ATOM 950 C ASN A 60 11.759 2.364 3.621 1.00 14.16 C ATOM 951 O ASN A 60 12.076 1.703 4.576 1.00 14.26 O ATOM 952 CB ASN A 60 13.162 4.232 4.613 1.00 19.23 C ATOM 953 CG ASN A 60 13.603 5.705 4.614 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.140 6.569 5.340 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.390 6.120 3.567 1.00 24.09 N ATOM 0 H ASN A 60 11.586 5.128 2.027 1.00 12.38 H new ATOM 0 HA ASN A 60 12.960 3.743 2.516 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.593 4.043 5.523 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.053 3.606 4.658 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.565 7.115 3.424 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.799 5.434 2.933 1.00 24.09 H new ATOM 962 N ILE A 61 10.974 1.886 2.634 1.00 11.08 N ATOM 963 CA ILE A 61 10.248 0.635 2.647 1.00 11.78 C ATOM 964 C ILE A 61 11.150 -0.369 1.999 1.00 13.74 C ATOM 965 O ILE A 61 11.714 -0.142 0.944 1.00 14.60 O ATOM 966 CB ILE A 61 8.909 0.757 1.972 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.043 1.836 2.683 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.199 -0.582 2.004 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.794 2.211 1.920 1.00 11.42 C ATOM 0 H ILE A 61 10.833 2.404 1.766 1.00 11.08 H new ATOM 0 HA ILE A 61 10.004 0.321 3.662 1.00 11.78 H new ATOM 0 HB ILE A 61 9.060 1.060 0.936 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.759 1.469 3.670 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.647 2.730 2.837 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.229 -0.491 1.515 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.801 -1.326 1.482 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.055 -0.893 3.039 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.241 2.968 2.477 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.070 2.608 0.943 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.169 1.328 1.789 1.00 11.42 H new ATOM 981 N GLN A 62 11.348 -1.527 2.613 1.00 13.97 N ATOM 982 CA GLN A 62 12.292 -2.497 2.214 1.00 15.52 C ATOM 983 C GLN A 62 11.541 -3.824 2.208 1.00 13.94 C ATOM 984 O GLN A 62 10.402 -3.946 2.585 1.00 12.15 O ATOM 985 CB GLN A 62 13.515 -2.536 3.222 1.00 19.53 C ATOM 986 CG GLN A 62 14.281 -1.247 3.569 1.00 26.38 C ATOM 987 CD GLN A 62 15.340 -1.429 4.679 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.531 -1.825 4.471 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.911 -1.066 5.903 1.00 32.71 N ATOM 0 H GLN A 62 10.817 -1.805 3.439 1.00 13.97 H new ATOM 0 HA GLN A 62 12.711 -2.274 1.233 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.147 -2.954 4.159 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.241 -3.244 2.821 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.771 -0.874 2.670 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.567 -0.485 3.882 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.949 -0.753 6.034 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.548 -1.104 6.699 1.00 32.71 H new ATOM 998 N LYS A 63 12.286 -4.861 1.707 1.00 11.73 N ATOM 999 CA LYS A 63 11.852 -6.235 1.713 1.00 11.97 C ATOM 1000 C LYS A 63 11.389 -6.743 3.083 1.00 10.41 C ATOM 1001 O LYS A 63 11.853 -6.418 4.193 1.00 9.59 O ATOM 1002 CB LYS A 63 13.007 -7.149 1.204 1.00 13.73 C ATOM 1003 CG LYS A 63 14.259 -7.104 2.073 1.00 16.98 C ATOM 1004 CD LYS A 63 15.271 -8.163 1.782 1.00 20.19 C ATOM 1005 CE LYS A 63 16.465 -8.145 2.707 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.195 -6.887 2.620 1.00 25.97 N ATOM 0 H LYS A 63 13.208 -4.729 1.291 1.00 11.73 H new ATOM 0 HA LYS A 63 10.985 -6.277 1.054 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.648 -8.177 1.154 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.271 -6.853 0.189 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.731 -6.129 1.952 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.960 -7.186 3.118 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.789 -9.139 1.847 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.618 -8.047 0.755 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.133 -8.303 3.733 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.131 -8.971 2.457 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.087 -6.966 3.149 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.401 -6.673 1.623 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.619 -6.122 3.026 1.00 25.97 H new ATOM 1020 N GLU A 64 10.256 -7.458 3.023 1.00 10.04 N ATOM 1021 CA GLU A 64 9.564 -8.045 4.137 1.00 10.94 C ATOM 1022 C GLU A 64 8.769 -7.129 5.055 1.00 9.74 C ATOM 1023 O GLU A 64 8.364 -7.513 6.134 1.00 9.42 O ATOM 1024 CB GLU A 64 10.471 -8.923 4.973 1.00 18.31 C ATOM 1025 CG GLU A 64 11.333 -10.011 4.200 1.00 24.16 C ATOM 1026 CD GLU A 64 12.082 -10.835 5.248 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.524 -11.780 5.829 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.244 -10.460 5.514 1.00 31.72 O ATOM 0 H GLU A 64 9.786 -7.642 2.136 1.00 10.04 H new ATOM 0 HA GLU A 64 8.805 -8.631 3.619 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.155 -8.277 5.523 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.857 -9.439 5.711 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.690 -10.652 3.597 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.034 -9.530 3.518 1.00 24.16 H new ATOM 1035 N SER A 65 8.631 -5.872 4.633 1.00 6.85 N ATOM 1036 CA SER A 65 7.825 -4.917 5.448 1.00 6.90 C ATOM 1037 C SER A 65 6.359 -5.244 5.318 1.00 4.72 C ATOM 1038 O SER A 65 5.835 -5.791 4.318 1.00 3.91 O ATOM 1039 CB SER A 65 7.983 -3.467 4.894 1.00 7.28 C ATOM 1040 OG SER A 65 7.395 -2.489 5.736 1.00 10.56 O ATOM 0 H SER A 65 9.037 -5.490 3.779 1.00 6.85 H new ATOM 0 HA SER A 65 8.170 -4.993 6.479 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.043 -3.244 4.771 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.528 -3.409 3.905 1.00 7.28 H new ATOM 0 HG SER A 65 8.072 -1.829 5.993 1.00 10.56 H new ATOM 1046 N THR A 66 5.596 -4.913 6.399 1.00 4.48 N ATOM 1047 CA THR A 66 4.186 -5.121 6.429 1.00 3.80 C ATOM 1048 C THR A 66 3.568 -3.749 6.355 1.00 4.60 C ATOM 1049 O THR A 66 3.745 -2.909 7.218 1.00 5.33 O ATOM 1050 CB THR A 66 3.569 -5.898 7.600 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.036 -7.214 7.450 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.025 -6.046 7.325 1.00 3.40 C ATOM 0 H THR A 66 5.974 -4.499 7.251 1.00 4.48 H new ATOM 0 HA THR A 66 3.972 -5.786 5.592 1.00 3.80 H new ATOM 0 HB THR A 66 3.793 -5.419 8.553 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.679 -7.772 8.172 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.561 -6.596 8.144 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.573 -5.057 7.249 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.872 -6.588 6.392 1.00 3.40 H new ATOM 1060 N LEU A 67 2.743 -3.443 5.336 1.00 4.17 N ATOM 1061 CA LEU A 67 2.054 -2.156 5.199 1.00 3.85 C ATOM 1062 C LEU A 67 0.616 -2.402 5.777 1.00 3.80 C ATOM 1063 O LEU A 67 0.097 -3.491 5.735 1.00 5.54 O ATOM 1064 CB LEU A 67 1.830 -1.769 3.672 1.00 7.18 C ATOM 1065 CG LEU A 67 3.117 -1.529 2.877 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.900 -0.883 1.435 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.121 -0.633 3.670 1.00 11.66 C ATOM 0 H LEU A 67 2.537 -4.094 4.578 1.00 4.17 H new ATOM 0 HA LEU A 67 2.634 -1.375 5.691 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.264 -2.565 3.189 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.217 -0.869 3.626 1.00 7.18 H new ATOM 0 HG LEU A 67 3.523 -2.530 2.728 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.865 -0.750 0.947 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.276 -1.542 0.831 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.410 0.085 1.540 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.023 -0.483 3.076 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.660 0.332 3.879 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.382 -1.122 4.609 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.046 -1.352 6.283 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.431 -1.496 6.737 1.00 4.17 C ATOM 1081 C HIS A 68 -2.298 -0.958 5.635 1.00 5.32 C ATOM 1082 O HIS A 68 -2.057 0.072 5.024 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.620 -0.695 8.106 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.569 -1.084 9.094 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.747 -0.621 9.122 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.557 -2.177 9.949 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.424 -1.364 10.035 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.676 -2.286 10.581 1.00 16.30 N ATOM 0 H HIS A 68 0.346 -0.416 6.386 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.701 -2.532 6.939 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.569 0.377 7.916 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.608 -0.899 8.519 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.131 0.138 8.559 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.389 -2.849 10.102 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.464 -1.210 10.282 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.441 -1.643 5.419 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.427 -1.318 4.408 1.00 3.97 C ATOM 1098 C LEU A 69 -5.732 -1.175 5.120 1.00 5.07 C ATOM 1099 O LEU A 69 -6.265 -2.110 5.709 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.448 -2.472 3.362 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.667 -2.479 2.348 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.905 -1.225 1.526 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.571 -3.623 1.310 1.00 9.96 C ATOM 0 H LEU A 69 -3.696 -2.462 5.971 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.207 -0.394 3.873 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.524 -2.428 2.786 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.444 -3.421 3.899 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.493 -2.591 3.050 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.769 -1.373 0.878 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -6.091 -0.383 2.193 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.026 -1.017 0.916 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.431 -3.581 0.641 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.655 -3.512 0.730 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.560 -4.583 1.826 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.322 0.017 4.995 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.508 0.626 5.614 1.00 6.26 C ATOM 1117 C VAL A 70 -8.351 1.083 4.427 1.00 9.22 C ATOM 1118 O VAL A 70 -7.832 1.678 3.491 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.080 1.851 6.533 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.254 2.656 6.998 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.266 1.405 7.773 1.00 8.54 C ATOM 0 H VAL A 70 -5.908 0.688 4.348 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.055 -0.059 6.263 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.450 2.473 5.897 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.906 3.480 7.622 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.787 3.054 6.135 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.925 2.021 7.577 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.999 2.279 8.367 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.867 0.726 8.378 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.359 0.896 7.449 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.681 0.798 4.450 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.489 1.131 3.299 1.00 16.06 C ATOM 1133 C LEU A 71 -11.290 2.444 3.548 1.00 18.09 C ATOM 1134 O LEU A 71 -12.088 2.513 4.500 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.323 -0.009 2.822 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.550 -1.341 2.631 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.476 -2.492 2.003 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.264 -1.266 1.833 1.00 19.57 C ATOM 0 H LEU A 71 -10.177 0.359 5.226 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.815 1.331 2.466 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.132 -0.173 3.534 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.784 0.267 1.874 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.259 -1.586 3.652 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.893 -3.406 1.887 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.320 -2.682 2.666 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.845 -2.171 1.029 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.817 -2.258 1.769 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.479 -0.900 0.829 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.569 -0.586 2.326 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.980 3.473 2.751 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.657 4.744 2.487 1.00 25.83 C ATOM 1152 C ARG A 72 -13.100 4.585 1.966 1.00 27.74 C ATOM 1153 O ARG A 72 -13.370 3.832 1.028 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.734 5.540 1.555 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.378 6.842 1.053 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.286 7.748 0.519 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.925 9.093 0.355 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.524 9.499 -0.790 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.591 8.675 -1.836 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.962 10.750 -0.944 1.00 35.02 N ATOM 0 H ARG A 72 -10.124 3.422 2.198 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.813 5.293 3.416 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.809 5.776 2.081 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.465 4.920 0.700 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.107 6.627 0.271 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.916 7.335 1.863 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.443 7.796 1.209 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.900 7.379 -0.431 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.908 9.736 1.146 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -11.191 7.739 -1.774 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -12.042 8.981 -2.698 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.849 11.426 -0.189 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.410 11.030 -1.817 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.058 5.340 2.528 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.467 5.307 2.135 1.00 30.76 C ATOM 1176 C LEU A 73 -15.739 6.708 1.824 1.00 32.18 C ATOM 1177 O LEU A 73 -14.982 7.629 2.129 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.439 4.729 3.186 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.203 3.229 3.606 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.075 2.837 4.860 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.460 2.188 2.547 1.00 29.11 C ATOM 0 H LEU A 73 -13.866 6.001 3.281 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.633 4.622 1.304 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.382 5.348 4.081 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.454 4.820 2.800 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.134 3.213 3.819 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.887 1.796 5.122 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.810 3.477 5.702 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.131 2.967 4.624 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.263 1.197 2.956 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.499 2.247 2.223 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.804 2.366 1.695 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.885 6.952 1.154 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.379 8.263 0.838 1.00 35.33 C ATOM 1195 C ARG A 74 -17.575 9.163 2.047 1.00 36.22 C ATOM 1196 O ARG A 74 -17.164 10.302 2.013 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.696 8.285 -0.024 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.588 7.429 -1.294 1.00 38.62 C ATOM 1199 CD ARG A 74 -17.631 7.993 -2.314 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.626 6.999 -3.502 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.163 7.373 -4.713 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.616 8.567 -4.954 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.206 6.495 -5.703 1.00 41.93 N ATOM 0 H ARG A 74 -17.493 6.205 0.818 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.569 8.663 0.228 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.528 7.925 0.582 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.926 9.313 -0.303 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.266 6.424 -1.020 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.576 7.335 -1.746 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.948 8.984 -2.638 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -16.632 8.100 -1.892 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.977 6.051 -3.367 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -16.532 9.251 -4.202 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.283 8.796 -5.890 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.583 5.561 -5.540 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.862 6.752 -6.628 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.179 8.612 3.159 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.300 9.317 4.401 1.00 36.07 C ATOM 1219 C GLY A 75 -17.126 9.069 5.317 1.00 36.16 C ATOM 1220 O GLY A 75 -17.012 9.739 6.330 1.00 36.26 O ATOM 0 H GLY A 75 -18.578 7.673 3.175 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.384 10.386 4.203 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.219 9.012 4.901 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.266 8.065 5.052 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.336 7.533 6.074 1.00 36.19 C ATOM 1226 C GLY A 76 -13.952 7.752 5.553 1.00 36.20 C ATOM 1227 O GLY A 76 -13.302 6.686 5.258 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.505 8.896 5.452 1.00 0.00 O ATOM 0 H GLY A 76 -16.195 7.607 4.144 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.476 8.043 7.027 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.520 6.473 6.250 1.00 36.19 H new TER 1232 GLY A 76